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OPTIMOL: Molecular and Macromolecular Optimization Package 17-Nov-98 16:01:23
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 /usr/local/data/mmff94_b/
99 ATOM-TYPE DEFINITIONS READ FROM /usr/local/data/mmff94_b/MMFFDEF.PAR
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 SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
45 MMFF AROMATIC SYMBOLIC 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_opti.ffd
INPUT FILE: mmff94_opti.ffd
Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.87431
Bond Stretching 0.55761
Angle Bending 1.38426
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24441
Bond Torsion
Rotatable Bonds -4.71337
Ring Bonds 0.00000
Total Torsion -4.71337
Nonbonded
vdW Repulsion 6.38967
vdW Attraction -3.60342
Net vdW 2.78625
Electrostatic 26.61515
RMS gradient = 5.66E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 1.529 1.492 0.037 0.374 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 0.011 6.490
H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.011 6.490
H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403
TOTAL BOND STRAIN ENERGY = 0.5576
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 108.826 108.385 0.441 0.003 0.650
C2 C1 #1 N1 3 1 8 0 111.372 105.837 5.535 0.773 1.197
H5 C1 #1 H6 5 1 5 0 109.730 108.836 0.894 0.009 0.516
H5 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653
H6 C1 #1 N1 5 1 8 0 109.035 110.297 -1.262 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 0 124.633 124.410 0.223 0.001 0.938
O5 C2 #2 O6 6 3 7 0 122.408 124.425 -2.017 0.104 1.155
C1 N1 #8 H1 1 8 23 0 107.948 109.062 -1.114 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 0 103.024 105.998 -2.974 0.118 0.595
C2 O5 #9 H7 3 6 24 0 113.957 111.948 2.009 0.051 0.583
TOTAL ANGLE STRAIN ENERGY = 1.3843
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0.037 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 0 108.826 0.441 0.037 0.006 0.157
H6 C1 #1 C2 5 1 3 0 108.826 0.441 0.001 0.000 0.115
C2 C1 #1 N1 3 1 8 0 111.372 5.535 0.037 0.152 0.300
N1 C1 #1 C2 8 1 3 0 111.372 5.535 0.020 0.085 0.300
H5 C1 #1 H6 5 1 5 0 109.730 0.894 0.001 0.000 0.115
H6 C1 #1 H5 5 1 5 0 109.730 0.894 0.001 0.000 0.115
H5 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027
N1 C1 #1 H5 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358
H6 C1 #1 N1 5 1 8 0 109.035 -1.262 0.001 0.000 0.027
N1 C1 #1 H6 8 1 5 0 109.035 -1.262 0.020 -0.023 0.358
C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.037 0.101 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 0 124.633 0.223 0.037 0.003 0.154
O6 C2 #2 C1 7 3 1 0 124.633 0.223 0.001 0.001 0.856
O5 C2 #2 O6 6 3 7 0 122.408 -2.017 -0.001 0.004 0.494
O6 C2 #2 O5 7 3 6 0 122.408 -2.017 0.001 -0.003 0.578
C1 N1 #8 H1 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H1 N1 #8 C1 23 8 1 0 107.948 -1.114 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 0 103.024 -2.974 0.005 -0.007 0.190
H3 N1 #8 H1 23 8 23 0 103.024 -2.974 0.005 -0.007 0.190
C2 O5 #9 H7 3 6 24 0 113.957 2.009 -0.001 -0.002 0.215
H7 O5 #9 C2 24 6 3 0 113.957 2.009 -0.005 -0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2444
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 62.843 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 60.321 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 0.000 -1.711 -1.166 5.078 -0.545
C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.364 -0.196 0.000 -0.300 0.500
C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.363 -0.196 0.000 -0.300 0.500
H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.742 -0.463 -0.152 -0.440 0.357
H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.469 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.469 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.742 -0.463 -0.152 -0.440 0.357
H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.771 -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 59.772 -0.466 0.000 -0.624 0.330
H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.229 -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 -180.000 0.000 0.000 0.400 0.300
N1 C1 #1 C2 #2 O6 8 1 3 7 0 -0.001 0.400 0.000 0.400 0.400
TOTAL TORSION STRAIN ENERGY = -4.7134
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.688 2.786 6.390 -3.603 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 0.137 -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 0.137 -0.114 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 42.925 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 2.444 -1.013 49.596 3.805 0.067
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # obey
Enter the name of the file to be OBEYed: # ../ENERGY.OBY
OBEY FILE: ../ENERGY.OBY
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.18011
Bond Stretching 1.56387
Angle Bending 6.83749
Out-of-Plane Bending 0.22430
Stretch-Bend 0.52776
Bond Torsion
Rotatable Bonds 1.71172
Ring Bonds 0.00000
Total Torsion 1.71172
Nonbonded
vdW Repulsion 22.39323
vdW Attraction -12.61439
Net vdW 9.77884
Electrostatic 45.53613
RMS gradient = 3.88E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.983 0.972 0.011 0.072 7.794
O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.374 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 0.347 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 = 1.5639
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 103.387 106.503 -3.116 0.172 0.793
C3 O4 #4 H4 1 6 21 0 102.115 106.503 -4.388 0.345 0.793
O1 C1 #7 O2 6 3 7 0 118.208 124.425 -6.217 1.021 1.155
O1 C1 #7 C2 6 3 1 0 113.158 109.716 3.442 0.264 1.043
O2 C1 #7 C2 7 3 1 0 128.502 124.410 4.092 0.334 0.938
O3 C2 #8 C1 6 1 3 0 111.832 104.112 7.720 0.653 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 0 106.125 108.577 -2.452 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 0 110.636 110.549 0.087 0.000 0.636
O4 C3 #9 C2 6 1 1 0 112.679 108.133 4.546 0.435 0.992
O4 C3 #9 C4 6 1 41 0 108.503 106.467 2.036 0.119 1.333
O4 C3 #9 H2 6 1 5 0 106.427 108.577 -2.150 0.080 0.781
C2 C3 #9 C4 1 1 41 0 111.159 98.422 12.737 1.069 0.330
C2 C3 #9 H2 1 1 5 0 110.663 110.549 0.114 0.000 0.636
C4 C3 #9 H2 41 1 5 0 107.144 108.904 -1.760 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 = 6.8375
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 103.387 -3.116 0.015 -0.030 0.256
H3 O3 #3 C2 21 6 1 0 103.387 -3.116 0.011 -0.013 0.143
C3 O4 #4 H4 1 6 21 0 102.115 -4.388 0.033 -0.094 0.256
H4 O4 #4 C3 21 6 1 0 102.115 -4.388 0.015 -0.023 0.143
O1 C1 #7 O2 6 3 7 0 118.208 -6.217 0.001 -0.008 0.494
O2 C1 #7 O1 7 3 6 0 118.208 -6.217 0.001 -0.012 0.578
O1 C1 #7 C2 6 3 1 0 113.158 3.442 0.001 0.007 0.732
C2 C1 #7 O1 1 3 6 0 113.158 3.442 0.035 0.103 0.338
O2 C1 #7 C2 7 3 1 0 128.502 4.092 0.001 0.012 0.856
C2 C1 #7 O2 1 3 7 0 128.502 4.092 0.035 0.056 0.154
O3 C2 #8 C1 6 1 3 0 111.832 7.720 0.015 0.131 0.456
C1 C2 #8 O3 3 1 6 0 111.832 7.720 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 0 106.125 -2.452 0.015 -0.040 0.436
H1 C2 #8 O3 5 1 6 0 106.125 -2.452 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 0 110.636 0.087 0.021 0.001 0.227
H1 C2 #8 C3 5 1 1 0 110.636 0.087 0.005 0.000 0.070
O4 C3 #9 C2 6 1 1 0 112.679 4.546 0.033 0.158 0.417
C2 C3 #9 O4 1 1 6 0 112.679 4.546 0.021 0.042 0.173
O4 C3 #9 C4 6 1 41 0 108.503 2.036 0.033 0.051 0.300
C4 C3 #9 O4 41 1 6 0 108.503 2.036 0.039 0.060 0.300
O4 C3 #9 H2 6 1 5 0 106.427 -2.150 0.033 -0.078 0.436
H2 C3 #9 O4 5 1 6 0 106.427 -2.150 0.003 0.000 0.013
C2 C3 #9 C4 1 1 41 0 111.159 12.737 0.021 0.082 0.122
C4 C3 #9 C2 41 1 1 0 111.159 12.737 0.039 0.063 0.051
C2 C3 #9 H2 1 1 5 0 110.663 0.114 0.021 0.001 0.227
H2 C3 #9 C2 5 1 1 0 110.663 0.114 0.003 0.000 0.070
C4 C3 #9 H2 41 1 5 0 107.144 -1.760 0.039 -0.020 0.118
H2 C3 #9 C4 5 1 41 0 107.144 -1.760 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 = 0.5278
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -3.505 0.038 0.141
O1 C1 C2 O2 #2 6 3 1 7 3.359 0.035 0.141
O2 C1 C2 O1 #1 7 3 1 6 -3.947 0.048 0.141
O5 C4 O6 C3 #9 32 41 32 1 3.296 0.042 0.178
O5 C4 C3 O6 #6 32 41 1 32 -2.836 0.031 0.178
O6 C4 C3 O5 #5 32 41 1 32 2.751 0.030 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2243
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 58.448 -0.331 -0.117 -0.333 0.202
O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.120 -0.478 0.000 -0.624 0.330
O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.584 1.660 1.662 6.152 -0.058
O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.382 -0.534 -0.395 0.730 -0.139
O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.845 0.580 0.825 0.139 0.325
O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.586 -0.669 0.659 -1.407 0.308
O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.271 1.417 0.408 1.397 0.961
O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.773 0.000 0.000 0.000 0.300
O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.706 0.002 -0.654 1.072 0.279
O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.061 -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 -39.741 0.245 0.000 0.600 0.000
O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.736 0.061 0.000 1.263 0.000
O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.286 -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 74.798 -0.015 0.000 0.000 -0.106
C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.352 -0.006 -1.652 -1.660 0.283
C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.895 0.003 0.000 0.000 0.300
C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.962 -0.157 -0.256 0.058 0.000
C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.229 0.003 -1.166 5.078 -0.545
C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.726 0.220 0.000 0.270 0.237
C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.135 0.199 0.000 0.270 0.237
C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.195 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 61.731 0.226 0.596 -0.276 0.346
H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.485 -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 = 1.7117
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.027 9.779 22.393 -12.614 45.536 1.712
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 41.432 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 38.057 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 49.900 3.590 0.076
O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.234 3.590 0.076
C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.775 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 2.014 3.251 -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 3.255 -0.033 0.039 -0.071 19.861 3.299 0.033
H3 #13 C3 #9 2.555 0.297 0.628 -0.332 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 -57.937 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 -32.422 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.73262
Bond Stretching 2.42570
Angle Bending 9.35484
Out-of-Plane Bending 0.96178
Stretch-Bend 0.97863
Bond Torsion
Rotatable Bonds 7.52392
Ring Bonds 0.22420
Total Torsion 7.74812
Nonbonded
vdW Repulsion 49.73247
vdW Attraction -23.37900
Net vdW 26.35347
Electrostatic -66.55516
RMS gradient = 1.76E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.001 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 0.270 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 0.261 5.737
C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.307 5.573
N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.247 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 0.000 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 = 2.4257
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 122.118 122.710 -0.592 0.008 0.996
C2 N1 #1 H1 37 58 36 0 120.599 118.713 1.886 0.050 0.650
C81 N1 #1 H1 37 58 36 0 117.240 118.713 -1.473 0.031 0.650
N1 C2 #2 N2 58 37 40 0 118.974 119.417 -0.443 0.005 1.103
N1 C2 #2 N3 58 37 38 0 122.959 128.362 -5.403 0.650 0.979
N2 C2 #2 N3 40 37 38 0 118.054 123.755 -5.701 0.759 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 0 110.328 110.288 0.040 0.000 0.662
H21 N2 #3 H22 28 40 28 0 112.985 109.160 3.825 0.175 0.560
C2 N3 #4 C4 37 38 37 0 116.506 115.406 1.100 0.029 1.085
N3 C4 #5 N4 38 37 40 0 115.497 123.755 -8.258 1.619 1.024
N3 C4 #5 C41 38 37 37 0 123.865 126.139 -2.274 0.069 0.596
N4 C4 #5 C41 40 37 37 0 120.455 121.633 -1.178 0.032 1.045
C4 N4 #6 H41 37 40 28 0 113.132 110.288 2.844 0.115 0.662
C4 N4 #6 H42 37 40 28 0 114.294 110.288 4.006 0.226 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 0 123.841 126.139 -2.298 0.070 0.596
C4 C41 #7 C81 37 37 37 0 115.383 119.977 -4.594 0.319 0.669
N5 C41 #7 C81 38 37 37 0 120.770 126.139 -5.369 0.391 0.596
C41 N5 #8 C6 37 38 37 0 118.194 115.406 2.788 0.181 1.085
N5 C6 #9 C61 38 37 1 0 116.708 118.432 -1.724 0.065 0.992
N5 C6 #9 C7 38 37 37 0 120.890 126.139 -5.249 0.373 0.596
C61 C6 #9 C7 1 37 37 0 122.402 120.419 1.983 0.068 0.803
C6 C61 #10 H61 37 1 5 0 110.432 109.491 0.941 0.012 0.627
C6 C61 #10 H62 37 1 5 0 110.698 109.491 1.207 0.020 0.627
C6 C61 #10 H63 37 1 5 0 110.433 109.491 0.942 0.012 0.627
H61 C61 #10 H62 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H61 C61 #10 H63 5 1 5 0 109.480 108.836 0.644 0.005 0.516
H62 C61 #10 H63 5 1 5 0 107.859 108.836 -0.977 0.011 0.516
C6 C7 #11 C71 37 37 1 0 121.920 120.419 1.501 0.039 0.803
C6 C7 #11 N8 37 37 38 0 121.359 126.139 -4.780 0.309 0.596
C71 C7 #11 N8 1 37 38 0 116.721 118.432 -1.711 0.064 0.992
C7 C71 #12 H71 37 1 5 0 110.655 109.491 1.164 0.018 0.627
C7 C71 #12 H72 37 1 5 0 110.439 109.491 0.948 0.012 0.627
C7 C71 #12 H73 37 1 5 0 110.439 109.491 0.948 0.012 0.627
H71 C71 #12 H72 5 1 5 0 107.859 108.836 -0.977 0.011 0.516
H71 C71 #12 H73 5 1 5 0 107.862 108.836 -0.974 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 0 117.616 115.406 2.210 0.114 1.085
N1 C81 #14 C41 58 37 37 0 119.167 120.052 -0.885 0.018 1.014
N1 C81 #14 N8 58 37 38 0 119.665 128.362 -8.697 1.722 0.979
C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596
TOTAL ANGLE STRAIN ENERGY = 9.3548
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 122.118 -0.592 -0.005 0.002 0.300
C81 N1 #1 C2 37 58 37 0 122.118 -0.592 0.009 -0.004 0.300
C2 N1 #1 H1 37 58 36 0 120.599 1.886 -0.005 -0.008 0.300
H1 N1 #1 C2 36 58 37 0 120.599 1.886 -0.009 -0.004 0.100
C81 N1 #1 H1 37 58 36 0 117.240 -1.473 0.009 -0.010 0.300
H1 N1 #1 C81 36 58 37 0 117.240 -1.473 -0.009 0.003 0.100
N1 C2 #2 N2 58 37 40 0 118.974 -0.443 -0.005 0.002 0.300
N2 C2 #2 N1 40 37 58 0 118.974 -0.443 -0.022 0.007 0.300
N1 C2 #2 N3 58 37 38 0 122.959 -5.403 -0.005 0.022 0.300
N3 C2 #2 N1 38 37 58 0 122.959 -5.403 0.001 -0.005 0.300
N2 C2 #2 N3 40 37 38 0 118.054 -5.701 -0.022 0.094 0.300
N3 C2 #2 N2 38 37 40 0 118.054 -5.701 0.001 -0.005 0.300
C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.207 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 0 110.328 0.040 -0.022 -0.001 0.423
H22 N2 #3 C2 28 40 37 0 110.328 0.040 0.003 0.000 0.186
H21 N2 #3 H22 28 40 28 0 112.985 3.825 -0.006 -0.005 0.094
H22 N2 #3 H21 28 40 28 0 112.985 3.825 0.003 0.002 0.094
C2 N3 #4 C4 37 38 37 0 116.506 1.100 0.001 -0.001 -0.342
C4 N3 #4 C2 37 38 37 0 116.506 1.100 0.014 -0.013 -0.342
N3 C4 #5 N4 38 37 40 0 115.497 -8.258 0.014 -0.085 0.300
N4 C4 #5 N3 40 37 38 0 115.497 -8.258 -0.005 0.031 0.300
N3 C4 #5 C41 38 37 37 0 123.865 -2.274 0.014 0.036 -0.466
C41 C4 #5 N3 37 37 38 0 123.865 -2.274 0.027 0.065 -0.424
N4 C4 #5 C41 40 37 37 0 120.455 -1.178 -0.005 0.013 0.901
C41 C4 #5 N4 37 37 40 0 120.455 -1.178 0.027 -0.034 0.429
C4 N4 #6 H41 37 40 28 0 113.132 2.844 -0.005 -0.015 0.423
H41 N4 #6 C4 28 40 37 0 113.132 2.844 -0.003 -0.004 0.186
C4 N4 #6 H42 37 40 28 0 114.294 4.006 -0.005 -0.021 0.423
H42 N4 #6 C4 28 40 37 0 114.294 4.006 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 0 123.841 -2.298 0.027 0.065 -0.424
N5 C41 #7 C4 38 37 37 0 123.841 -2.298 0.026 0.069 -0.466
C4 C41 #7 C81 37 37 37 0 115.383 -4.594 0.027 0.126 -0.411
C81 C41 #7 C4 37 37 37 0 115.383 -4.594 0.028 0.135 -0.411
N5 C41 #7 C81 38 37 37 0 120.770 -5.369 0.026 0.162 -0.466
C81 C41 #7 N5 37 37 38 0 120.770 -5.369 0.028 0.163 -0.424
C41 N5 #8 C6 37 38 37 0 118.194 2.788 0.026 -0.062 -0.342
C6 N5 #8 C41 37 38 37 0 118.194 2.788 0.025 -0.060 -0.342
N5 C6 #9 C61 38 37 1 0 116.708 -1.724 0.025 -0.033 0.300
C61 C6 #9 N5 1 37 38 0 116.708 -1.724 0.014 -0.018 0.300
N5 C6 #9 C7 38 37 37 0 120.890 -5.249 0.025 0.154 -0.466
C7 C6 #9 N5 37 37 38 0 120.890 -5.249 0.020 0.113 -0.424
C61 C6 #9 C7 1 37 37 0 122.402 1.983 0.014 0.034 0.485
C7 C6 #9 C61 37 37 1 0 122.402 1.983 0.020 0.031 0.311
C6 C61 #10 H61 37 1 5 0 110.432 0.941 0.014 0.009 0.287
H61 C61 #10 C6 5 1 37 0 110.432 0.941 0.001 0.000 0.074
C6 C61 #10 H62 37 1 5 0 110.698 1.207 0.014 0.012 0.287
H62 C61 #10 C6 5 1 37 0 110.698 1.207 0.002 0.000 0.074
C6 C61 #10 H63 37 1 5 0 110.433 0.942 0.014 0.010 0.287
H63 C61 #10 C6 5 1 37 0 110.433 0.942 0.001 0.000 0.074
H61 C61 #10 H62 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H62 C61 #10 H61 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115
H61 C61 #10 H63 5 1 5 0 109.480 0.644 0.001 0.000 0.115
H63 C61 #10 H61 5 1 5 0 109.480 0.644 0.001 0.000 0.115
H62 C61 #10 H63 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115
H63 C61 #10 H62 5 1 5 0 107.859 -0.977 0.001 0.000 0.115
C6 C7 #11 C71 37 37 1 0 121.920 1.501 0.020 0.024 0.311
C71 C7 #11 C6 1 37 37 0 121.920 1.501 0.015 0.027 0.485
C6 C7 #11 N8 37 37 38 0 121.359 -4.780 0.020 0.103 -0.424
N8 C7 #11 C6 38 37 37 0 121.359 -4.780 0.030 0.166 -0.466
C71 C7 #11 N8 1 37 38 0 116.721 -1.711 0.015 -0.019 0.300
N8 C7 #11 C71 38 37 1 0 116.721 -1.711 0.030 -0.038 0.300
C7 C71 #12 H71 37 1 5 0 110.655 1.164 0.015 0.013 0.287
H71 C71 #12 C7 5 1 37 0 110.655 1.164 0.002 0.000 0.074
C7 C71 #12 H72 37 1 5 0 110.439 0.948 0.015 0.010 0.287
H72 C71 #12 C7 5 1 37 0 110.439 0.948 0.001 0.000 0.074
C7 C71 #12 H73 37 1 5 0 110.439 0.948 0.015 0.010 0.287
H73 C71 #12 C7 5 1 37 0 110.439 0.948 0.001 0.000 0.074
H71 C71 #12 H72 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115
H72 C71 #12 H71 5 1 5 0 107.859 -0.977 0.001 0.000 0.115
H71 C71 #12 H73 5 1 5 0 107.862 -0.974 0.002 -0.001 0.115
H73 C71 #12 H71 5 1 5 0 107.862 -0.974 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 0 117.616 2.210 0.030 -0.056 -0.342
C81 N8 #13 C7 37 38 37 0 117.616 2.210 0.025 -0.048 -0.342
N1 C81 #14 C41 58 37 37 0 119.167 -0.885 0.009 -0.006 0.300
C41 C81 #14 N1 37 37 58 0 119.167 -0.885 0.028 -0.019 0.300
N1 C81 #14 N8 58 37 38 0 119.665 -8.697 0.009 -0.059 0.300
N8 C81 #14 N1 38 37 58 0 119.665 -8.697 0.025 -0.166 0.300
C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.151 -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 = 0.9786
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -2.099 0.002 0.025
C2 N1 H1 C81 #14 37 58 36 37 2.065 0.002 0.025
C81 N1 H1 C2 #2 37 58 36 37 -1.999 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 1.132 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 43.217 0.164 0.004
C2 N2 H22 H21 #16 37 40 28 28 -39.633 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 4.080 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 4.273 0.014 0.035
C4 N4 H41 H42 #19 37 40 28 28 -41.668 0.152 0.004
C4 N4 H42 H41 #18 37 40 28 28 42.125 0.156 0.004
H41 N4 H42 C4 #5 28 40 28 37 -42.134 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 0.669 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 -0.114 0.000 0.035
N1 C81 N8 C41 #7 58 37 38 37 0.114 0.000 0.035
C41 C81 N8 N1 #1 37 37 38 58 -0.116 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9618
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 -40.602 1.694 0.000 4.000 0.000
N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.695 0.048 0.000 4.000 0.000
N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.404 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.375 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.596 0.000 0.000 7.000 0.000
N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.983 0.000 0.000 7.000 0.000
C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.283 0.000 0.000 6.000 0.000
C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.586 0.000 0.000 6.000 0.000
C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.800 0.058 0.000 7.000 0.000
C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.284 0.000 0.000 7.000 0.000
N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.834 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 0 179.122 0.002 0.000 7.000 0.000
N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.128 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 0 140.628 1.610 0.000 4.000 0.000
N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.535 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 0 144.248 1.366 0.000 4.000 0.000
N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.288 0.001 0.000 7.000 0.000
N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.094 0.000 0.000 7.000 0.000
C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.722 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 5.860 0.073 0.000 7.000 0.000
N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.947 0.054 0.000 7.000 0.000
C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.651 0.126 0.715 2.628 3.355
C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.487 2.539 0.715 2.628 3.355
C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.564 0.000 0.000 7.000 0.000
C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.459 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 -0.151 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 0 119.335 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.049 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 0.043 0.000 0.000 7.000 0.000
C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.570 0.001 0.000 7.000 0.000
C6 C7 #11 C71 #12 H71 37 37 1 5 0 179.998 0.000 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.640 -0.319 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.642 -0.319 0.000 -0.420 0.391
C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.263 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.052 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.982 0.000 0.000 7.000 0.000
C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.641 -0.319 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.974 0.000 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.594 -0.319 0.000 -0.420 0.391
C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.770 0.000 0.000 7.000 0.000
N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.031 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 1.947 0.007 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.7481
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.678 26.353 49.732 -23.379 -66.555 7.524
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 5.068 7.253 -2.185 21.468 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 47.645 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 -2.060 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 5.447 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 1.692 -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 2.059 -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 -40.516 4.055 0.068
C81 #14 C6 #9 2.718 5.151 7.360 -2.209 10.052 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 -39.803 2.602 0.017
H1 #15 C4 #5 3.664 -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 2.486 -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 0.628 -0.324 11.478 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -207.43598
Bond Stretching 4.94200
Angle Bending 10.43857
Out-of-Plane Bending 2.26718
Stretch-Bend 0.25072
Bond Torsion
Rotatable Bonds -2.46749
Ring Bonds 0.00000
Total Torsion -2.46749
Nonbonded
vdW Repulsion 50.73977
vdW Attraction -29.11016
Net vdW 21.62961
Electrostatic -244.49658
RMS gradient = 2.34E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.495 3.830
C1 #1 O1 #25 41 32 0 1.281 1.261 0.020 0.283 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 0.547 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 0.006 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 0.700 4.137
C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.876 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 0.109 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 0.151 6.490
H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.082 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 0 115.498 114.689 0.809 0.017 1.209
C2 C1 #1 O3 1 41 32 0 117.768 114.689 3.079 0.246 1.209
O1 C1 #1 O3 32 41 32 0 126.022 130.600 -4.578 0.560 1.181
C1 C2 #2 C3 41 1 1 0 110.957 98.422 12.535 1.037 0.330
C1 C2 #2 H3 41 1 5 0 107.850 108.904 -1.054 0.013 0.525
C1 C2 #2 N1 41 1 8 0 110.183 103.868 6.315 1.031 1.234
C3 C2 #2 H3 1 1 5 0 108.681 110.549 -1.868 0.049 0.636
C3 C2 #2 N1 1 1 8 0 111.252 108.290 2.962 0.146 0.777
H3 C2 #2 N1 5 1 8 0 107.791 110.297 -2.506 0.091 0.653
C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.412 1.243 0.851
C2 C3 #3 H6 1 1 5 0 109.543 110.549 -1.006 0.014 0.636
C2 C3 #3 H7 1 1 5 0 106.780 110.549 -3.769 0.203 0.636
C4 C3 #3 H6 1 1 5 0 109.261 110.549 -1.288 0.023 0.636
C4 C3 #3 H7 1 1 5 0 106.851 110.549 -3.698 0.196 0.636
H6 C3 #3 H7 5 1 5 0 105.637 108.836 -3.199 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 0 106.951 110.549 -3.598 0.185 0.636
C3 C4 #4 H10 1 1 5 0 111.253 110.549 0.704 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 0 110.194 110.549 -0.355 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 0 109.483 110.549 -1.066 0.016 0.636
C4 C5 #5 H13 1 1 5 0 109.273 110.549 -1.276 0.023 0.636
C4 C5 #5 N3 1 1 56 0 111.822 110.371 1.451 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 0 110.057 108.223 1.834 0.059 0.814
H13 C5 #5 N3 5 1 56 0 107.269 108.223 -0.954 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 0 119.005 120.010 -1.005 0.030 1.342
N3 C6 #6 N4 56 57 56 0 119.054 120.010 -0.956 0.027 1.342
C2 N1 #21 H1 1 8 23 0 105.075 109.062 -3.987 0.273 0.763
C2 N1 #21 H4 1 8 23 0 106.625 109.062 -2.437 0.101 0.763
H1 N1 #21 H4 23 8 23 0 101.552 105.998 -4.446 0.266 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 0 120.208 120.649 -0.441 0.003 0.646
H15 N2 #22 H16 36 56 36 0 119.384 117.534 1.850 0.033 0.450
C5 N3 #23 C6 1 56 57 0 126.887 119.267 7.620 0.933 0.774
C5 N3 #23 H14 1 56 36 0 118.261 123.585 -5.324 0.304 0.472
C6 N3 #23 H14 57 56 36 0 111.089 120.649 -9.560 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 0 123.010 120.649 2.361 0.078 0.646
H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.019 0.450
TOTAL ANGLE STRAIN ENERGY = 10.4386
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 115.498 0.809 0.044 0.045 0.503
O1 C1 #1 C2 32 41 1 0 115.498 0.809 0.020 0.039 0.943
C2 C1 #1 O3 1 41 32 0 117.768 3.079 0.044 0.172 0.503
O3 C1 #1 C2 32 41 1 0 117.768 3.079 -0.002 -0.016 0.943
O1 C1 #1 O3 32 41 32 0 126.022 -4.578 0.020 -0.154 0.652
O3 C1 #1 O1 32 41 32 0 126.022 -4.578 -0.002 0.017 0.652
C1 C2 #2 C3 41 1 1 0 110.957 12.535 0.044 0.071 0.051
C3 C2 #2 C1 1 1 41 0 110.957 12.535 0.031 0.118 0.122
C1 C2 #2 H3 41 1 5 0 107.850 -1.054 0.044 -0.014 0.118
H3 C2 #2 C1 5 1 41 0 107.850 -1.054 0.004 -0.001 0.093
C1 C2 #2 N1 41 1 8 0 110.183 6.315 0.044 0.211 0.300
N1 C2 #2 C1 8 1 41 0 110.183 6.315 0.040 0.191 0.300
C3 C2 #2 H3 1 1 5 0 108.681 -1.868 0.031 -0.033 0.227
H3 C2 #2 C3 5 1 1 0 108.681 -1.868 0.004 -0.001 0.070
C3 C2 #2 N1 1 1 8 0 111.252 2.962 0.031 0.031 0.136
N1 C2 #2 C3 8 1 1 0 111.252 2.962 0.040 0.084 0.282
H3 C2 #2 N1 5 1 8 0 107.791 -2.506 0.004 -0.001 0.027
N1 C2 #2 H3 8 1 5 0 107.791 -2.506 0.040 -0.091 0.358
C2 C3 #3 C4 1 1 1 0 118.020 8.412 0.031 0.133 0.206
C4 C3 #3 C2 1 1 1 0 118.020 8.412 0.036 0.157 0.206
C2 C3 #3 H6 1 1 5 0 109.543 -1.006 0.031 -0.018 0.227
H6 C3 #3 C2 5 1 1 0 109.543 -1.006 0.004 -0.001 0.070
C2 C3 #3 H7 1 1 5 0 106.780 -3.769 0.031 -0.066 0.227
H7 C3 #3 C2 5 1 1 0 106.780 -3.769 0.006 -0.004 0.070
C4 C3 #3 H6 1 1 5 0 109.261 -1.288 0.036 -0.026 0.227
H6 C3 #3 C4 5 1 1 0 109.261 -1.288 0.004 -0.001 0.070
C4 C3 #3 H7 1 1 5 0 106.851 -3.698 0.036 -0.076 0.227
H7 C3 #3 C4 5 1 1 0 106.851 -3.698 0.006 -0.004 0.070
H6 C3 #3 H7 5 1 5 0 105.637 -3.199 0.004 -0.004 0.115
H7 C3 #3 H6 5 1 5 0 105.637 -3.199 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 0 106.951 -3.598 0.036 -0.074 0.227
H9 C4 #4 C3 5 1 1 0 106.951 -3.598 0.005 -0.003 0.070
C3 C4 #4 H10 1 1 5 0 111.253 0.704 0.036 0.014 0.227
H10 C4 #4 C3 5 1 1 0 111.253 0.704 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 0 110.194 -0.355 0.026 -0.005 0.227
H10 C4 #4 C5 5 1 1 0 110.194 -0.355 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 0 109.483 -1.066 0.026 -0.016 0.227
H12 C5 #5 C4 5 1 1 0 109.483 -1.066 0.002 0.000 0.070
C4 C5 #5 H13 1 1 5 0 109.273 -1.276 0.026 -0.019 0.227
H13 C5 #5 C4 5 1 1 0 109.273 -1.276 0.002 0.000 0.070
C4 C5 #5 N3 1 1 56 0 111.822 1.451 0.026 0.024 0.262
N3 C5 #5 C4 56 1 1 0 111.822 1.451 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 0 110.057 1.834 0.002 0.000 0.031
N3 C5 #5 H12 56 1 5 0 110.057 1.834 0.004 0.008 0.384
H13 C5 #5 N3 5 1 56 0 107.269 -0.954 0.002 0.000 0.031
N3 C5 #5 H13 56 1 5 0 107.269 -0.954 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 0 119.005 -1.005 -0.046 0.050 0.431
N4 C6 #6 N2 56 57 56 0 119.005 -1.005 -0.051 0.056 0.431
N3 C6 #6 N4 56 57 56 0 119.054 -0.956 -0.046 0.048 0.431
N4 C6 #6 N3 56 57 56 0 119.054 -0.956 -0.051 0.053 0.431
C2 N1 #21 H1 1 8 23 0 105.075 -3.987 0.040 -0.124 0.309
H1 N1 #21 C2 23 8 1 0 105.075 -3.987 0.010 -0.014 0.135
C2 N1 #21 H4 1 8 23 0 106.625 -2.437 0.040 -0.076 0.309
H4 N1 #21 C2 23 8 1 0 106.625 -2.437 0.004 -0.003 0.135
H1 N1 #21 H4 23 8 23 0 101.552 -4.446 0.010 -0.021 0.190
H4 N1 #21 H1 23 8 23 0 101.552 -4.446 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 0 120.208 -0.441 -0.046 0.003 0.068
H16 N2 #22 C6 36 56 57 0 120.208 -0.441 -0.010 0.001 0.108
H15 N2 #22 H16 36 56 36 0 119.384 1.850 -0.010 -0.005 0.101
H16 N2 #22 H15 36 56 36 0 119.384 1.850 -0.010 -0.005 0.101
C5 N3 #23 C6 1 56 57 0 126.887 7.620 0.004 0.002 0.026
C6 N3 #23 C5 57 56 1 0 126.887 7.620 -0.046 -0.342 0.386
C5 N3 #23 H14 1 56 36 0 118.261 -5.324 0.004 -0.012 0.211
H14 N3 #23 C5 36 56 1 0 118.261 -5.324 0.015 0.008 -0.040
C6 N3 #23 H14 57 56 36 0 111.089 -9.560 -0.046 0.076 0.068
H14 N3 #23 C6 36 56 57 0 111.089 -9.560 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 0 123.010 2.361 -0.051 -0.021 0.068
H18 N4 #24 C6 36 56 57 0 123.010 2.361 -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 = 0.2507
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 8.960 0.313 0.178
N2 C6 N3 N4 #24 56 57 56 56 1.074 0.004 0.158
N2 C6 N4 N3 #23 56 57 56 56 -1.042 0.004 0.158
N3 C6 N4 N2 #22 56 57 56 56 1.043 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 -67.228 0.000 0.000
H1 N1 H4 C2 #2 23 8 23 1 64.393 0.000 0.000
C6 N2 H15 H16 #18 57 56 36 36 4.567 0.009 0.020
C6 N2 H16 H15 #17 57 56 36 36 -4.568 0.009 0.020
H15 N2 H16 C6 #6 36 56 36 57 4.530 0.009 0.020
C5 N3 C6 H14 #16 1 56 57 36 20.917 0.192 0.020
C5 N3 H14 C6 #6 1 56 36 57 -18.917 0.157 0.020
C6 N3 H14 C5 #5 57 56 36 1 17.821 0.139 0.020
C6 N4 H17 H18 #20 57 56 36 36 -25.336 0.281 0.020
C6 N4 H18 H17 #19 57 56 36 36 27.842 0.340 0.020
H17 N4 H18 C6 #6 36 56 36 57 -25.865 0.293 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2672
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 -67.621 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 0 172.151 -0.006 0.000 0.000 -0.141
C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.506 0.095 0.000 -0.300 0.500
C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.764 -0.220 0.000 -0.300 0.500
C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.213 0.900 0.103 0.681 0.332
C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.657 0.017 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.966 0.452 0.639 -0.630 0.264
C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.843 1.226 0.000 1.263 0.000
C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.083 1.130 0.000 1.263 0.000
C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.986 0.238 -0.428 0.323 0.280
C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.744 0.064 -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 0 167.540 0.005 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.854 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 55.429 -1.160 -1.420 -0.092 1.101
C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.376 -0.084 -0.870 0.775 -0.406
C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.712 0.887 0.875 0.668 -0.015
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.756 0.456 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.596 0.017 0.639 -0.630 0.264
C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.713 0.662 0.000 6.886 -0.161
C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.516 0.657 0.000 6.886 -0.161
C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.461 0.477 0.952 -0.715 -0.483
C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.835 -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 -141.232 -0.076 0.000 0.000 -0.106
H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.842 -0.010 0.000 0.000 -0.106
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.212 -0.831 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.727 -0.666 0.284 -1.386 0.314
H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.684 -0.293 -0.152 -0.440 0.357
H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.738 0.000 -0.744 -1.235 0.337
H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.373 -1.105 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.936 -0.061 0.284 -1.386 0.314
H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.799 -1.536 -0.744 -1.235 0.337
H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.466 0.030 0.284 -1.386 0.314
H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.225 -1.105 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.948 -1.012 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.202 -0.535 0.284 -1.386 0.314
H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.808 0.032 0.000 0.000 0.324
H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.112 -0.004 0.284 -1.386 0.314
H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.738 -0.945 0.284 -1.386 0.314
H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.867 0.011 0.000 0.000 0.324
H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.627 -0.757 -0.958 -0.629 -0.372
H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.077 -1.252 -0.958 -0.629 -0.372
H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.215 0.012 0.000 4.688 0.107
H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.013 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 -179.740 0.000 0.000 4.688 0.107
H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.682 0.028 0.000 4.688 0.107
H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.547 0.149 0.000 4.688 0.107
H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.535 0.493 0.000 4.688 0.107
H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.657 0.612 0.000 4.688 0.107
H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.219 0.306 0.000 4.688 0.107
H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.974 0.180 0.000 4.688 0.107
N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.821 0.098 0.000 0.600 0.000
N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.253 0.039 0.000 0.600 0.000
TOTAL TORSION STRAIN ENERGY = -2.4675
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-225.334 21.630 50.740 -29.110 -244.497 -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 32.515 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 3.070 -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 3.037 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 2.583 0.251 0.560 -0.309 0.000 3.276 0.033
H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.776 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 0.490 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 27.992 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 1.457 -0.735 -26.331 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 -28.901 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 -21.212 3.819 0.068
N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.869 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 -42.337 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 -121.064 3.767 0.070
O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.256 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 4.031 -1.439 81.178 3.850 0.070
O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.211 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 -1.228 107.744 3.650 0.074
O3 #26 C3 #3 3.084 0.309 0.841 -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 -114.112 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 60.103 3.850 0.070
O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.129 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 3.028 0.217 0.717 -0.499 93.874 3.650 0.074
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 278.92570
Bond Stretching 5.21493
Angle Bending 10.66153
Out-of-Plane Bending 0.00000
Stretch-Bend 3.19892
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 4.47410
vdW Attraction -2.29169
Net vdW 2.18242
Electrostatic 257.66791
RMS gradient = 8.26E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 3.911 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 = 5.2149
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 126.277 130.600 -4.323 0.499 1.181
O1 C1 #3 C1F 32 41 41 0 116.862 107.694 9.168 2.416 1.401
O2 C1 #3 C1F 32 41 41 0 116.862 107.694 9.168 2.416 1.401
C1 C1F #4 O1F 41 41 32 0 116.862 107.694 9.168 2.416 1.401
C1 C1F #4 O2F 41 41 32 0 116.862 107.694 9.168 2.416 1.401
O1F C1F #4 O2F 32 41 32 0 126.277 130.600 -4.323 0.499 1.181
TOTAL ANGLE STRAIN ENERGY = 10.6615
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 126.277 -4.323 0.022 -0.156 0.652
O2 C1 #3 O1 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
O1 C1 #3 C1F 32 41 41 0 116.862 9.168 0.022 0.152 0.300
C1F C1 #3 O1 41 41 32 0 116.862 9.168 0.116 0.804 0.300
O2 C1 #3 C1F 32 41 41 0 116.862 9.168 0.022 0.152 0.300
C1F C1 #3 O2 41 41 32 0 116.862 9.168 0.116 0.804 0.300
C1 C1F #4 O1F 41 41 32 0 116.862 9.168 0.116 0.804 0.300
O1F C1F #4 C1 32 41 41 0 116.862 9.168 0.022 0.152 0.300
C1 C1F #4 O2F 41 41 32 0 116.862 9.168 0.116 0.804 0.300
O2F C1F #4 C1 32 41 41 0 116.862 9.168 0.022 0.152 0.300
O1F C1F #4 O2F 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
O2F C1F #4 O1F 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 3.1989
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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
259.850 2.182 4.474 -2.292 257.668 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1F #5 O1 #1 2.719 1.167 2.141 -0.974 72.861 3.620 0.076
O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.973 3.620 0.076
O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.973 3.620 0.076
O2F #6 O2 #2 2.719 1.167 2.141 -0.974 72.861 3.620 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.55387
Bond Stretching 2.36723
Angle Bending 5.89777
Out-of-Plane Bending 0.02765
Stretch-Bend 0.02119
Bond Torsion
Rotatable Bonds -8.47137
Ring Bonds 1.85238
Total Torsion -6.61899
Nonbonded
vdW Repulsion 39.90402
vdW Attraction -24.47977
Net vdW 15.42425
Electrostatic -30.67297
RMS gradient = 1.51E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.020 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 0.273 3.298
C2 #9 C3 #10 20 20 0 1.551 1.526 0.025 0.163 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 1.095 1.093 0.002 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 0.188 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 = 2.3672
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 76.976 79.842 -2.866 0.306 1.666
O2 S2 #3 O3 32 18 32 0 122.333 120.924 1.409 0.068 1.569
O2 S2 #3 N1 32 18 43 0 107.079 108.548 -1.469 0.075 1.569
O2 S2 #3 C4 32 18 37 0 108.418 105.280 3.138 0.316 1.497
O3 S2 #3 N1 32 18 43 0 106.197 108.548 -2.351 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 0 125.005 123.768 1.237 0.032 0.961
S2 N1 #7 H1 18 43 28 0 111.259 116.881 -5.622 0.452 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 0 127.988 123.313 4.675 0.510 1.101
S1 C1 #8 C2 15 3 20 4 94.706 91.041 3.665 0.386 1.345
O1 C1 #8 C2 7 3 20 0 137.280 129.492 7.788 0.897 0.713
N1 C2 #9 C1 43 20 3 0 117.802 116.707 1.095 0.025 0.960
N1 C2 #9 C3 43 20 20 0 116.122 116.540 -0.418 0.004 0.964
N1 C2 #9 H2 43 20 5 0 109.232 111.686 -2.454 0.088 0.655
C1 C2 #9 C3 3 20 20 4 89.927 88.961 0.966 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 0 111.633 113.940 -2.307 0.067 0.564
S1 C3 #10 C2 15 20 20 4 91.588 90.483 1.105 0.035 1.324
S1 C3 #10 H31 15 20 5 0 113.401 114.339 -0.938 0.011 0.562
S1 C3 #10 H32 15 20 5 0 114.924 114.339 0.585 0.004 0.562
C2 C3 #10 H31 20 20 5 0 114.381 113.940 0.441 0.002 0.564
C2 C3 #10 H32 20 20 5 0 114.122 113.940 0.182 0.000 0.564
H31 C3 #10 H32 5 20 5 0 107.958 109.107 -1.149 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 0 119.845 113.991 5.854 0.742 1.029
C5 C4 #11 C9 37 37 37 0 120.765 119.977 0.788 0.009 0.669
C4 C5 #12 C6 37 37 37 0 119.478 119.977 -0.499 0.004 0.669
C4 C5 #12 H5 37 37 5 0 120.955 120.571 0.384 0.002 0.563
C6 C5 #12 H5 37 37 5 0 119.567 120.571 -1.004 0.013 0.563
C5 C6 #13 C7 37 37 37 0 119.793 119.977 -0.184 0.000 0.669
C5 C6 #13 H6 37 37 5 0 119.599 120.571 -0.972 0.012 0.563
C7 C6 #13 H6 37 37 5 0 120.608 120.571 0.037 0.000 0.563
BR1 C7 #14 C6 13 37 37 0 119.680 118.117 1.563 0.049 0.917
BR1 C7 #14 C8 13 37 37 0 119.631 118.117 1.514 0.046 0.917
C6 C7 #14 C8 37 37 37 0 120.687 119.977 0.710 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 0 119.666 120.571 -0.905 0.010 0.563
C4 C9 #16 C8 37 37 37 0 119.485 119.977 -0.492 0.004 0.669
C4 C9 #16 H9 37 37 5 0 120.991 120.571 0.420 0.002 0.563
C8 C9 #16 H9 37 37 5 0 119.524 120.571 -1.047 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 76.976 -2.866 -0.026 0.056 0.300
C3 S1 #2 C1 20 15 3 4 76.976 -2.866 -0.007 0.015 0.300
O2 S2 #3 O3 32 18 32 0 122.333 1.409 -0.005 -0.007 0.404
O3 S2 #3 O2 32 18 32 0 122.333 1.409 -0.005 -0.007 0.404
O2 S2 #3 N1 32 18 43 0 107.079 -1.469 -0.005 0.007 0.384
N1 S2 #3 O2 43 18 32 0 107.079 -1.469 -0.030 0.031 0.281
O2 S2 #3 C4 32 18 37 0 108.418 3.138 -0.005 -0.011 0.300
C4 S2 #3 O2 37 18 32 0 108.418 3.138 0.003 0.008 0.300
O3 S2 #3 N1 32 18 43 0 106.197 -2.351 -0.005 0.012 0.384
N1 S2 #3 O3 43 18 32 0 106.197 -2.351 -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 0 125.005 1.237 -0.030 -0.046 0.500
C2 N1 #7 S2 20 43 18 0 125.005 1.237 0.019 0.018 0.300
S2 N1 #7 H1 18 43 28 0 111.259 -5.622 -0.030 0.146 0.350
H1 N1 #7 S2 28 43 18 0 111.259 -5.622 -0.006 0.004 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 0 127.988 4.675 -0.026 -0.153 0.500
O1 C1 #8 S1 7 3 15 0 127.988 4.675 -0.011 -0.039 0.300
S1 C1 #8 C2 15 3 20 4 94.706 3.665 -0.026 -0.120 0.500
C2 C1 #8 S1 20 3 15 4 94.706 3.665 0.035 0.097 0.300
O1 C1 #8 C2 7 3 20 0 137.280 7.788 -0.011 -0.188 0.865
C2 C1 #8 O1 20 3 7 0 137.280 7.788 0.035 -0.124 -0.181
N1 C2 #9 C1 43 20 3 0 117.802 1.095 0.019 0.016 0.300
C1 C2 #9 N1 3 20 43 0 117.802 1.095 0.035 0.029 0.300
N1 C2 #9 C3 43 20 20 0 116.122 -0.418 0.019 -0.006 0.300
C3 C2 #9 N1 20 20 43 0 116.122 -0.418 0.025 -0.008 0.300
N1 C2 #9 H2 43 20 5 0 109.232 -2.454 0.019 -0.035 0.300
H2 C2 #9 N1 5 20 43 0 109.232 -2.454 0.007 -0.004 0.100
C1 C2 #9 C3 3 20 20 4 89.927 0.966 0.035 0.052 0.607
C3 C2 #9 C1 20 20 3 4 89.927 0.966 0.025 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 0 111.633 -2.307 0.025 -0.012 0.079
H2 C2 #9 C3 5 20 20 0 111.633 -2.307 0.007 -0.004 0.101
S1 C3 #10 C2 15 20 20 4 91.588 1.105 -0.007 -0.010 0.500
C2 C3 #10 S1 20 20 15 4 91.588 1.105 0.025 0.021 0.300
S1 C3 #10 H31 15 20 5 0 113.401 -0.938 -0.007 0.006 0.350
H31 C3 #10 S1 5 20 15 0 113.401 -0.938 0.003 0.000 0.050
S1 C3 #10 H32 15 20 5 0 114.924 0.585 -0.007 -0.004 0.350
H32 C3 #10 S1 5 20 15 0 114.924 0.585 0.002 0.000 0.050
C2 C3 #10 H31 20 20 5 0 114.381 0.441 0.025 0.002 0.079
H31 C3 #10 C2 5 20 20 0 114.381 0.441 0.003 0.000 0.101
C2 C3 #10 H32 20 20 5 0 114.122 0.182 0.025 0.001 0.079
H32 C3 #10 C2 5 20 20 0 114.122 0.182 0.002 0.000 0.101
H31 C3 #10 H32 5 20 5 0 107.958 -1.149 0.003 -0.002 0.182
H32 C3 #10 H31 5 20 5 0 107.958 -1.149 0.002 -0.001 0.182
S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.022 0.500
C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.099 0.300
S2 C4 #11 C9 18 37 37 0 119.845 5.854 0.003 0.023 0.500
C9 C4 #11 S2 37 37 18 0 119.845 5.854 0.025 0.110 0.300
C5 C4 #11 C9 37 37 37 0 120.765 0.788 0.025 -0.020 -0.411
C9 C4 #11 C5 37 37 37 0 120.765 0.788 0.025 -0.020 -0.411
C4 C5 #12 C6 37 37 37 0 119.478 -0.499 0.025 0.013 -0.411
C6 C5 #12 C4 37 37 37 0 119.478 -0.499 0.022 0.011 -0.411
C4 C5 #12 H5 37 37 5 0 120.955 0.384 0.025 0.006 0.250
H5 C5 #12 C4 5 37 37 0 120.955 0.384 0.004 0.001 0.279
C6 C5 #12 H5 37 37 5 0 119.567 -1.004 0.022 -0.014 0.250
H5 C5 #12 C6 5 37 37 0 119.567 -1.004 0.004 -0.003 0.279
C5 C6 #13 C7 37 37 37 0 119.793 -0.184 0.022 0.004 -0.411
C7 C6 #13 C5 37 37 37 0 119.793 -0.184 0.022 0.004 -0.411
C5 C6 #13 H6 37 37 5 0 119.599 -0.972 0.022 -0.014 0.250
H6 C6 #13 C5 5 37 37 0 119.599 -0.972 0.003 -0.002 0.279
C7 C6 #13 H6 37 37 5 0 120.608 0.037 0.022 0.001 0.250
H6 C6 #13 C7 5 37 37 0 120.608 0.037 0.003 0.000 0.279
BR1 C7 #14 C6 13 37 37 0 119.680 1.563 0.000 -0.001 0.500
C6 C7 #14 BR1 37 37 13 0 119.680 1.563 0.022 0.025 0.300
BR1 C7 #14 C8 13 37 37 0 119.631 1.514 0.000 -0.001 0.500
C8 C7 #14 BR1 37 37 13 0 119.631 1.514 0.022 0.025 0.300
C6 C7 #14 C8 37 37 37 0 120.687 0.710 0.022 -0.016 -0.411
C8 C7 #14 C6 37 37 37 0 120.687 0.710 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 0 119.666 -0.905 0.022 -0.013 0.250
H8 C8 #15 C9 5 37 37 0 119.666 -0.905 0.003 -0.002 0.279
C4 C9 #16 C8 37 37 37 0 119.485 -0.492 0.025 0.013 -0.411
C8 C9 #16 C4 37 37 37 0 119.485 -0.492 0.022 0.011 -0.411
C4 C9 #16 H9 37 37 5 0 120.991 0.420 0.025 0.007 0.250
H9 C9 #16 C4 5 37 37 0 120.991 0.420 0.004 0.001 0.279
C8 C9 #16 H9 37 37 5 0 119.524 -1.047 0.022 -0.015 0.250
H9 C9 #16 C8 5 37 37 0 119.524 -1.047 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0212
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 26.218 0.000 0.000
S2 N1 H1 C2 #9 18 43 28 20 -22.848 0.000 0.000
C2 N1 H1 S2 #3 20 43 28 18 24.113 0.000 0.000
S1 C1 O1 C2 #9 15 3 7 20 -1.574 0.007 0.130
S1 C1 C2 O1 #4 15 3 20 7 1.245 0.004 0.130
O1 C1 C2 S1 #2 7 3 20 15 -1.829 0.010 0.130
S2 C4 C5 C9 #16 18 37 37 37 -1.636 0.002 0.035
S2 C4 C9 C5 #12 18 37 37 37 1.644 0.002 0.035
C5 C4 C9 S2 #3 37 37 37 18 -1.659 0.002 0.035
C4 C5 C6 H5 #21 37 37 37 5 -0.208 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.212 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.209 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 -0.103 0.000 0.015
C5 C6 H6 C7 #14 37 37 5 37 0.103 0.000 0.015
C7 C6 H6 C5 #12 37 37 5 37 -0.104 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 0.314 0.000 0.035
C7 C8 C9 H8 #23 37 37 37 5 0.231 0.000 0.015
C7 C8 H8 C9 #16 37 37 5 37 -0.233 0.000 0.015
C9 C8 H8 C7 #14 37 37 5 37 0.231 0.000 0.015
C4 C9 C8 H9 #24 37 37 37 5 -0.250 0.000 0.015
C4 C9 H9 C8 #15 37 37 5 37 0.254 0.000 0.015
C8 C9 H9 C4 #11 37 37 5 37 -0.250 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0276
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.955 0.000 0.000 7.000 0.000
BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.165 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.983 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 -141.045 -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 91.991 -0.166 0.000 0.000 -0.300
S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.296 0.144 0.000 0.000 0.200
S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.040 0.000 0.000 0.000 0.000
S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.609 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 0 154.266 0.116 0.000 0.000 0.297
S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.970 0.172 0.000 0.000 0.297
S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.570 0.000 0.000 7.000 0.000
S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.673 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 0.208 0.000 0.000 7.000 0.000
O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.887 0.168 0.000 1.423 0.000
O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.120 0.273 0.000 0.400 0.400
O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.926 0.000 0.000 0.000 0.000
O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.845 -0.065 0.000 0.000 -0.131
O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.154 0.000 0.000 0.000 0.350
O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.142 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 12.103 -0.764 -0.173 -0.965 -0.610
O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.633 0.041 0.000 0.000 0.350
O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.930 0.542 0.528 0.342 0.000
O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.341 -0.705 -0.173 -0.965 -0.610
O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.773 -0.660 -0.173 -0.965 -0.610
N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.789 -1.664 0.228 -1.741 -0.371
N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.097 -1.872 0.228 -1.741 -0.371
N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.630 0.128 0.000 0.000 0.200
N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.389 0.152 0.000 0.000 0.200
C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.644 0.262 0.000 0.000 0.336
C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.871 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 49.238 0.023 0.000 0.000 0.297
C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.626 0.056 0.000 0.000 0.083
C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.355 0.065 0.000 0.000 0.083
C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.022 0.012 0.000 0.000 0.350
C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.533 0.144 0.000 1.423 0.000
C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.652 0.004 0.000 0.000 0.297
C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.681 -3.951 -2.014 -1.646 -2.068
C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.603 0.001 0.000 7.000 0.000
C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.278 0.001 0.000 7.000 0.000
C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.480 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 -1.413 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 -0.316 0.000 0.000 7.000 0.000
C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.474 0.005 0.000 7.000 0.000
C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.378 0.000 0.000 7.000 0.000
C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.354 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 -179.232 0.001 0.000 7.000 0.000
C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.804 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 0 177.052 0.002 0.000 0.000 0.297
H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.725 0.204 0.000 0.000 0.424
H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.706 0.259 0.000 0.000 0.424
H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.482 0.000 0.000 7.000 0.000
H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -6.6190
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.720 15.424 39.904 -24.480 -30.673 -8.471
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 3.255 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 4.199 6.123 -1.924 -0.088 4.193 0.068
C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.188 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 3.866 5.689 -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 8.113 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 3.607 -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 5.694 -1.824 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 0.157 -0.150 23.283 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 0.775 1.381 -0.606 0.000 3.929 0.044
H2 #18 S2 #3 2.907 0.338 0.807 -0.470 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 18.367 3.643 0.054
H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.898 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.75343
Bond Stretching 3.64137
Angle Bending 20.30536
Out-of-Plane Bending 0.34472
Stretch-Bend -1.74791
Bond Torsion
Rotatable Bonds 1.98188
Ring Bonds 8.55241
Total Torsion 10.53430
Nonbonded
vdW Repulsion 42.92563
vdW Attraction -33.65208
Net vdW 9.27355
Electrostatic -23.59796
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.364 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 0.079 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 0.002 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 0.079 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 0.002 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 0.364 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 0.079 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 0.079 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 0.002 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 0.002 16.582
TOTAL BOND STRAIN ENERGY = 3.6414
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 1 136.651 132.225 4.426 0.313 0.751
C2 C1 #1 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C3 C1 #1 C1B 2 30 30 1 136.651 132.225 4.426 0.313 0.751
C1 C2 #2 C8 30 30 2 1 136.650 132.225 4.425 0.312 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 1 136.653 132.225 4.428 0.313 0.751
C1 C3 #3 C4 30 2 4 1 122.734 126.938 -4.204 0.327 0.819
C1 C3 #3 C6 30 2 4 1 122.734 126.938 -4.204 0.327 0.819
C4 C3 #3 C6 4 2 4 2 113.978 124.158 -10.180 2.025 0.832
C3 C4 #4 N5 2 4 42 1 176.326 180.000 -3.674 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 1 122.734 126.938 -4.204 0.327 0.819
C2 C8 #8 C11 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C9 C8 #8 C11 4 2 4 2 113.978 124.158 -10.180 2.024 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 1 176.325 180.000 -3.675 0.140 0.474
C1 C1B #13 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C1 C1B #13 C3B 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C2B C1B #13 C3B 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.492 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 1 136.650 132.225 4.425 0.312 0.751
C1B C3B #15 C4B 30 2 4 1 122.734 126.938 -4.204 0.327 0.819
C1B C3B #15 C6B 30 2 4 1 122.734 126.938 -4.204 0.327 0.819
C4B C3B #15 C6B 4 2 4 2 113.978 124.158 -10.180 2.025 0.832
C2B C8B #16 C9B 30 2 4 1 122.734 126.938 -4.204 0.327 0.819
C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.327 0.819
C9B C8B #16 C11B 4 2 4 2 113.976 124.158 -10.182 2.025 0.832
C3B C4B #17 N5B 2 4 42 1 176.327 180.000 -3.673 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 1 176.325 180.000 -3.675 0.140 0.474
TOTAL ANGLE STRAIN ENERGY = 20.3054
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 2 136.651 4.426 0.033 0.109 0.300
C3 C1 #1 C2 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C2 C1 #1 C1B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C1B C1 #1 C2 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C3 C1 #1 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1B C1 #1 C3 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C1 C2 #2 C8 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C8 C2 #2 C1 2 30 30 2 136.650 4.425 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 2 136.653 4.428 0.026 0.085 0.300
C2B C2 #2 C8 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C1 C3 #3 C4 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300
C4 C3 #3 C1 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300
C1 C3 #3 C6 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300
C6 C3 #3 C1 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300
C4 C3 #3 C6 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300
C6 C3 #3 C4 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300
C2 C8 #8 C9 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300
C9 C8 #8 C2 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300
C2 C8 #8 C11 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C11 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C9 C8 #8 C11 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300
C11 C8 #8 C9 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300
C1 C1B #13 C2B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C2B C1B #13 C1 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C1 C1B #13 C3B 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C3B C1B #13 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C2B C1B #13 C3B 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C3B C1B #13 C2B 2 30 30 2 136.651 4.426 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 2 136.650 4.425 0.033 0.109 0.300
C8B C2B #14 C1B 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C1B C3B #15 C4B 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300
C4B C3B #15 C1B 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300
C1B C3B #15 C6B 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300
C6B C3B #15 C1B 4 2 30 1 122.734 -4.204 0.014 -0.045 0.300
C4B C3B #15 C6B 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300
C6B C3B #15 C4B 4 2 4 3 113.978 -10.180 0.014 -0.108 0.300
C2B C8B #16 C9B 30 2 4 1 122.734 -4.204 0.026 -0.081 0.300
C9B C8B #16 C2B 4 2 30 1 122.734 -4.204 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 3 113.976 -10.182 0.014 -0.109 0.300
C11B C8B #16 C9B 4 2 4 3 113.976 -10.182 0.014 -0.108 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7479
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -5.056 0.006 0.010
C2 C1 C1B C3 #3 30 30 30 2 3.475 0.003 0.010
C3 C1 C1B C2 #2 2 30 30 30 -5.056 0.006 0.010
C1 C2 C8 C2B #14 30 30 2 30 -5.052 0.006 0.010
C1 C2 C2B C8 #8 30 30 30 2 3.472 0.003 0.010
C8 C2 C2B C1 #1 2 30 30 30 -5.052 0.006 0.010
C1 C3 C4 C6 #6 30 2 4 4 -7.612 0.025 0.020
C1 C3 C6 C4 #4 30 2 4 4 7.612 0.025 0.020
C4 C3 C6 C1 #1 4 2 4 30 -7.005 0.022 0.020
C2 C8 C9 C11 #11 30 2 4 4 -7.612 0.025 0.020
C2 C8 C11 C9 #9 30 2 4 4 7.612 0.025 0.020
C9 C8 C11 C2 #2 4 2 4 30 -7.005 0.022 0.020
C1 C1B C2B C3B #15 30 30 30 2 -3.475 0.003 0.010
C1 C1B C3B C2B #14 30 30 2 30 5.057 0.006 0.010
C2B C1B C3B C1 #1 30 30 2 30 -5.057 0.006 0.010
C2 C2B C1B C8B #16 30 30 30 2 -3.472 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 -7.612 0.025 0.020
C1B C3B C6B C4B #17 30 2 4 4 7.612 0.025 0.020
C4B C3B C6B C1B #13 4 2 4 30 -7.005 0.022 0.020
C2B C8B C9B C11B #20 30 2 4 4 -7.614 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 -7.007 0.022 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3447
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 0.845 0.003 0.000 12.000 0.000
C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.784 0.245 0.000 12.000 0.000
C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.857 0.393 0.000 1.800 0.000
C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000
C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.857 0.393 0.000 1.800 0.000
C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.082 0.532 0.000 1.800 0.000
C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.781 0.245 0.000 12.000 0.000
C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.841 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.843 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.782 0.245 0.000 12.000 0.000
C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.857 0.393 0.000 1.800 0.000
C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.077 0.532 0.000 1.800 0.000
C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.076 0.532 0.000 1.800 0.000
C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.785 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 37.984 0.682 0.000 1.800 0.000
C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.077 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.078 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.988 0.682 0.000 1.800 0.000
C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.781 0.245 0.000 12.000 0.000
C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.842 0.003 0.000 12.000 0.000
C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.082 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.082 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 -171.785 0.245 0.000 12.000 0.000
C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.846 0.003 0.000 12.000 0.000
C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.857 0.393 0.000 1.800 0.000
C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.846 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 0.842 0.003 0.000 12.000 0.000
C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.781 0.245 0.000 12.000 0.000
C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.984 0.682 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 10.5343
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-12.343 9.274 42.926 -33.652 -23.598 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 -19.572 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068
N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.304 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 1.069 -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 29.739 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068
N12 #12 N10 #10 4.372 -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 1.069 -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 -25.806 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 -19.572 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068
N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.304 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 -25.805 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 3.416 0.024 0.361 -0.337 29.739 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 -25.806 4.032 0.068
N12B #24 N12 #12 3.415 0.024 0.361 -0.337 29.740 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 3.438 0.096 0.482 -0.385 -19.572 4.032 0.068
N12B #24 N10B #23 4.372 -0.051 0.016 -0.067 23.304 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.60970
Bond Stretching 4.74997
Angle Bending 20.68285
Out-of-Plane Bending -4.39082
Stretch-Bend 0.13684
Bond Torsion
Rotatable Bonds 3.00784
Ring Bonds 21.64335
Total Torsion 24.65119
Nonbonded
vdW Repulsion 117.61223
vdW Attraction -69.43040
Net vdW 48.18183
Electrostatic -41.40216
RMS gradient = 1.55E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.279 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 0.055 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 0.133 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 1.518 1.482 0.036 0.384 4.539
S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.092 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 0.026 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 0.017 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 0.311 5.573
C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.334 5.573
C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.210 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 0.426 4.705
C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.198 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 = 4.7500
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 108.200 111.544 -3.344 0.284 1.132
C2 N1 #1 C7 2 10 3 0 119.715 120.703 -0.988 0.022 1.000
C5 N1 #1 C7 20 10 3 4 93.191 93.349 -0.158 0.001 1.371
N1 C2 #2 C3 10 2 2 0 111.889 120.828 -8.939 1.866 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 1 126.974 111.297 15.677 2.615 0.545
C2 C3 #3 C4 2 2 1 0 111.151 122.141 -10.990 1.916 0.672
C2 C3 #3 S9 2 2 17 0 125.525 117.167 8.358 1.409 0.977
C4 C3 #3 S9 1 2 17 0 123.267 121.868 1.399 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 0 111.344 110.292 1.052 0.015 0.632
C3 C4 #4 H2 2 1 5 0 111.004 110.292 0.712 0.007 0.632
C5 C4 #4 H1 20 1 5 0 112.396 111.000 1.396 0.030 0.706
C5 C4 #4 H2 20 1 5 0 110.631 111.000 -0.369 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 0 105.896 110.057 -4.161 0.430 1.100
N1 C5 #5 C6 10 20 30 4 85.996 86.657 -0.661 0.015 1.507
N1 C5 #5 H3 10 20 5 0 111.018 112.010 -0.992 0.014 0.663
C4 C5 #5 C6 1 20 30 0 120.308 115.220 5.088 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 0 115.910 116.038 -0.128 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 0 136.749 132.187 4.562 0.321 0.727
C7 C6 #6 C8 3 30 2 1 135.019 128.756 6.263 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 0 132.975 127.152 5.823 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 0 122.545 124.605 -2.060 0.078 0.826
C6 C8 #8 C18 30 2 1 0 124.632 124.605 0.027 0.000 0.826
C17 C8 #8 C18 1 2 1 0 112.823 118.043 -5.220 0.466 0.752
C3 S9 #9 C10 2 17 2 0 99.708 97.901 1.807 0.093 1.313
C3 S9 #9 O16 2 17 7 0 104.654 105.412 -0.758 0.019 1.478
C10 S9 #9 O16 2 17 7 0 105.861 105.412 0.449 0.007 1.478
S9 C10 #10 C11 17 2 2 0 119.627 117.167 2.460 0.127 0.977
S9 C10 #10 H4 17 2 5 0 119.202 124.000 -4.798 0.257 0.492
C11 C10 #10 H4 2 2 5 0 121.167 121.004 0.163 0.000 0.535
C10 C11 #11 N12 2 2 10 0 122.491 120.828 1.663 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 0 115.823 114.859 0.964 0.014 0.667
C11 N12 #12 C13 2 10 3 0 122.912 120.703 2.209 0.105 1.000
C11 N12 #12 H6 2 10 28 0 118.619 118.553 0.066 0.000 0.638
C13 N12 #12 H6 3 10 28 0 118.468 120.277 -1.809 0.042 0.575
N12 C13 #13 O14 10 3 7 0 124.574 127.152 -2.578 0.134 0.907
N12 C13 #13 C15 10 3 1 0 113.599 112.735 0.864 0.016 0.984
O14 C13 #13 C15 7 3 1 0 121.799 124.410 -2.611 0.143 0.938
C13 C15 #15 H7 3 1 5 0 111.506 108.385 3.121 0.136 0.650
C13 C15 #15 H8 3 1 5 0 109.157 108.385 0.772 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 0 109.258 108.836 0.422 0.002 0.516
H7 C15 #15 H9 5 1 5 0 108.063 108.836 -0.773 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 0 110.147 110.292 -0.145 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 0 110.167 110.292 -0.125 0.000 0.632
H10 C17 #17 H11 5 1 5 0 107.486 108.836 -1.350 0.021 0.516
H10 C17 #17 H12 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
H11 C17 #17 H12 5 1 5 0 107.633 108.836 -1.203 0.017 0.516
C8 C18 #18 O19 2 1 6 0 110.980 108.699 2.281 0.121 1.074
C8 C18 #18 H13 2 1 5 0 108.969 110.292 -1.323 0.024 0.632
C8 C18 #18 H14 2 1 5 0 108.925 110.292 -1.367 0.026 0.632
O19 C18 #18 H13 6 1 5 0 109.274 108.577 0.697 0.008 0.781
O19 C18 #18 H14 6 1 5 0 109.027 108.577 0.450 0.003 0.781
H13 C18 #18 H14 5 1 5 0 109.650 108.836 0.814 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 0 125.364 124.425 0.939 0.022 1.155
O19 C20 #20 C22 6 3 1 0 109.968 109.716 0.252 0.001 1.043
O21 C20 #20 C22 7 3 1 0 124.667 124.410 0.257 0.001 0.938
C20 C22 #22 H15 3 1 5 0 109.818 108.385 1.433 0.029 0.650
C20 C22 #22 H16 3 1 5 0 109.362 108.385 0.977 0.014 0.650
C20 C22 #22 H17 3 1 5 0 109.789 108.385 1.404 0.028 0.650
H15 C22 #22 H16 5 1 5 0 108.581 108.836 -0.255 0.001 0.516
H15 C22 #22 H17 5 1 5 0 110.600 108.836 1.764 0.035 0.516
H16 C22 #22 H17 5 1 5 0 108.659 108.836 -0.177 0.000 0.516
C2 C24 #24 O25 2 3 7 1 124.374 122.623 1.751 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 0 125.535 124.425 1.110 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 0 110.865 107.978 2.887 0.157 0.878
O26 C27 #27 H18 6 1 5 0 107.473 108.577 -1.104 0.021 0.781
O26 C27 #27 H19 6 1 5 0 110.932 108.577 2.355 0.093 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 0 112.242 109.491 2.751 0.102 0.627
H18 C27 #27 H19 5 1 5 0 106.324 108.836 -2.512 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 0 120.277 120.419 -0.142 0.000 0.803
C29 C28 #28 C33 37 37 37 0 119.201 119.977 -0.776 0.009 0.669
C28 C29 #29 C30 37 37 37 0 120.545 119.977 0.568 0.005 0.669
C28 C29 #29 H22 37 37 5 0 120.342 120.571 -0.229 0.001 0.563
C30 C29 #29 H22 37 37 5 0 119.109 120.571 -1.462 0.027 0.563
C29 C30 #30 C31 37 37 37 0 119.563 119.977 -0.414 0.003 0.669
C29 C30 #30 H23 37 37 5 0 119.122 120.571 -1.449 0.026 0.563
C31 C30 #30 H23 37 37 5 0 121.314 120.571 0.743 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 0 119.706 112.337 7.369 1.258 1.114
C32 C31 #31 N34 37 37 45 0 119.750 112.337 7.413 1.273 1.114
C31 C32 #32 C33 37 37 37 0 119.441 119.977 -0.536 0.004 0.669
C31 C32 #32 H20 37 37 5 0 121.543 120.571 0.972 0.012 0.563
C33 C32 #32 H20 37 37 5 0 119.015 120.571 -1.556 0.030 0.563
C28 C33 #33 C32 37 37 37 0 120.707 119.977 0.730 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 0 119.165 120.571 -1.406 0.025 0.563
C31 N34 #34 O35 37 45 32 0 117.721 117.857 -0.136 0.001 1.298
C31 N34 #34 O36 37 45 32 0 117.835 117.857 -0.022 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 = 20.6829
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 108.200 -3.344 0.025 -0.064 0.300
C5 N1 #1 C2 20 10 2 0 108.200 -3.344 0.027 -0.067 0.300
C2 N1 #1 C7 2 10 3 0 119.715 -0.988 0.025 -0.019 0.300
C7 N1 #1 C2 3 10 2 0 119.715 -0.988 0.001 -0.001 0.300
C5 N1 #1 C7 20 10 3 4 93.191 -0.158 0.027 -0.003 0.300
C7 N1 #1 C5 3 10 20 4 93.191 -0.158 0.001 0.000 0.300
N1 C2 #2 C3 10 2 2 0 111.889 -8.939 0.025 -0.171 0.300
C3 C2 #2 N1 2 2 10 0 111.889 -8.939 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 2 126.974 15.677 0.009 0.055 0.155
C24 C2 #2 C3 3 2 2 2 126.974 15.677 0.023 0.103 0.112
C2 C3 #3 C4 2 2 1 0 111.151 -10.990 0.009 -0.051 0.207
C4 C3 #3 C2 1 2 2 0 111.151 -10.990 0.018 -0.101 0.203
C2 C3 #3 S9 2 2 17 0 125.525 8.358 0.009 0.057 0.300
S9 C3 #3 C2 17 2 2 0 125.525 8.358 -0.007 -0.070 0.500
C4 C3 #3 S9 1 2 17 0 123.267 1.399 0.018 0.019 0.300
S9 C3 #3 C4 17 2 1 0 123.267 1.399 -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 0 111.344 1.052 0.018 0.011 0.234
H1 C4 #4 C3 5 1 2 0 111.344 1.052 0.002 0.000 0.088
C3 C4 #4 H2 2 1 5 0 111.004 0.712 0.018 0.008 0.234
H2 C4 #4 C3 5 1 2 0 111.004 0.712 0.002 0.000 0.088
C5 C4 #4 H1 20 1 5 0 112.396 1.396 0.025 0.028 0.327
H1 C4 #4 C5 5 1 20 0 112.396 1.396 0.002 0.001 0.069
C5 C4 #4 H2 20 1 5 0 110.631 -0.369 0.025 -0.008 0.327
H2 C4 #4 C5 5 1 20 0 110.631 -0.369 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 0 105.896 -4.161 0.027 -0.084 0.300
C4 C5 #5 N1 1 20 10 0 105.896 -4.161 0.025 -0.078 0.300
N1 C5 #5 C6 10 20 30 4 85.996 -0.661 0.027 -0.013 0.300
C6 C5 #5 N1 30 20 10 4 85.996 -0.661 0.007 -0.004 0.300
N1 C5 #5 H3 10 20 5 0 111.018 -0.992 0.027 -0.020 0.300
H3 C5 #5 N1 5 20 10 0 111.018 -0.992 0.005 -0.001 0.100
C4 C5 #5 C6 1 20 30 0 120.308 5.088 0.025 0.095 0.300
C6 C5 #5 C4 30 20 1 0 120.308 5.088 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 0 115.910 -0.128 0.007 0.000 0.123
H3 C5 #5 C6 5 20 30 0 115.910 -0.128 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 0 136.749 4.562 0.007 0.025 0.300
C8 C6 #6 C5 2 30 20 0 136.749 4.562 0.015 0.052 0.300
C7 C6 #6 C8 3 30 2 2 135.019 6.263 -0.006 -0.028 0.300
C8 C6 #6 C7 2 30 3 2 135.019 6.263 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 0 132.975 5.823 0.001 0.007 0.353
O23 C7 #7 N1 7 3 10 0 132.975 5.823 -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 0 122.545 -2.060 0.015 -0.024 0.300
C17 C8 #8 C6 1 2 30 0 122.545 -2.060 0.027 -0.042 0.300
C6 C8 #8 C18 30 2 1 0 124.632 0.027 0.015 0.000 0.300
C18 C8 #8 C6 1 2 30 0 124.632 0.027 0.036 0.001 0.300
C17 C8 #8 C18 1 2 1 0 112.823 -5.220 0.027 -0.090 0.250
C18 C8 #8 C17 1 2 1 0 112.823 -5.220 0.036 -0.116 0.250
C3 S9 #9 C10 2 17 2 0 99.708 1.807 -0.007 -0.009 0.300
C10 S9 #9 C3 2 17 2 0 99.708 1.807 0.020 0.028 0.300
C3 S9 #9 O16 2 17 7 0 104.654 -0.758 -0.007 0.004 0.300
O16 S9 #9 C3 7 17 2 0 104.654 -0.758 0.000 0.000 0.300
C10 S9 #9 O16 2 17 7 0 105.861 0.449 0.020 0.007 0.300
O16 S9 #9 C10 7 17 2 0 105.861 0.449 0.000 0.000 0.300
S9 C10 #10 C11 17 2 2 0 119.627 2.460 0.020 0.062 0.500
C11 C10 #10 S9 2 2 17 0 119.627 2.460 0.006 0.012 0.300
S9 C10 #10 H4 17 2 5 0 119.202 -4.798 0.020 -0.085 0.350
H4 C10 #10 S9 5 2 17 0 119.202 -4.798 0.001 -0.001 0.050
C11 C10 #10 H4 2 2 5 0 121.167 0.163 0.006 0.001 0.207
H4 C10 #10 C11 5 2 2 0 121.167 0.163 0.001 0.000 0.157
C10 C11 #11 N12 2 2 10 0 122.491 1.663 0.006 0.008 0.300
N12 C11 #11 C10 10 2 2 0 122.491 1.663 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 0 115.823 0.964 0.012 0.009 0.300
H5 C11 #11 N12 5 2 10 0 115.823 0.964 0.007 0.002 0.100
C11 N12 #12 C13 2 10 3 0 122.912 2.209 0.012 0.021 0.300
C13 N12 #12 C11 3 10 2 0 122.912 2.209 0.015 0.025 0.300
C11 N12 #12 H6 2 10 28 0 118.619 0.066 0.012 0.001 0.300
H6 N12 #12 C11 28 10 2 0 118.619 0.066 -0.002 0.000 0.100
C13 N12 #12 H6 3 10 28 0 118.468 -1.809 0.015 -0.009 0.137
H6 N12 #12 C13 28 10 3 0 118.468 -1.809 -0.002 0.001 0.066
N12 C13 #13 O14 10 3 7 0 124.574 -2.578 0.015 -0.034 0.353
O14 C13 #13 N12 7 3 10 0 124.574 -2.578 0.006 -0.028 0.771
N12 C13 #13 C15 10 3 1 0 113.599 0.864 0.015 0.024 0.732
C15 C13 #13 N12 1 3 10 0 113.599 0.864 0.014 0.007 0.223
O14 C13 #13 C15 7 3 1 0 121.799 -2.611 0.006 -0.032 0.856
C15 C13 #13 O14 1 3 7 0 121.799 -2.611 0.014 -0.014 0.154
C13 C15 #15 H7 3 1 5 0 111.506 3.121 0.014 0.017 0.157
H7 C15 #15 C13 5 1 3 0 111.506 3.121 0.001 0.001 0.115
C13 C15 #15 H8 3 1 5 0 109.157 0.772 0.014 0.004 0.157
H8 C15 #15 C13 5 1 3 0 109.157 0.772 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 0 109.258 0.422 0.001 0.000 0.115
H8 C15 #15 H7 5 1 5 0 109.258 0.422 0.000 0.000 0.115
H7 C15 #15 H9 5 1 5 0 108.063 -0.773 0.001 0.000 0.115
H9 C15 #15 H7 5 1 5 0 108.063 -0.773 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 0 110.147 -0.145 0.027 -0.002 0.234
H10 C17 #17 C8 5 1 2 0 110.147 -0.145 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 0 110.167 -0.125 0.027 -0.002 0.234
H12 C17 #17 C8 5 1 2 0 110.167 -0.125 0.002 0.000 0.088
H10 C17 #17 H11 5 1 5 0 107.486 -1.350 0.002 -0.001 0.115
H11 C17 #17 H10 5 1 5 0 107.486 -1.350 0.000 0.000 0.115
H10 C17 #17 H12 5 1 5 0 108.450 -0.386 0.002 0.000 0.115
H12 C17 #17 H10 5 1 5 0 108.450 -0.386 0.002 0.000 0.115
H11 C17 #17 H12 5 1 5 0 107.633 -1.203 0.000 0.000 0.115
H12 C17 #17 H11 5 1 5 0 107.633 -1.203 0.002 -0.001 0.115
C8 C18 #18 O19 2 1 6 0 110.980 2.281 0.036 0.037 0.183
O19 C18 #18 C8 6 1 2 0 110.980 2.281 0.013 0.030 0.387
C8 C18 #18 H13 2 1 5 0 108.969 -1.323 0.036 -0.028 0.234
H13 C18 #18 C8 5 1 2 0 108.969 -1.323 0.004 -0.001 0.088
C8 C18 #18 H14 2 1 5 0 108.925 -1.367 0.036 -0.029 0.234
H14 C18 #18 C8 5 1 2 0 108.925 -1.367 0.004 -0.001 0.088
O19 C18 #18 H13 6 1 5 0 109.274 0.697 0.013 0.010 0.436
H13 C18 #18 O19 5 1 6 0 109.274 0.697 0.004 0.000 0.013
O19 C18 #18 H14 6 1 5 0 109.027 0.450 0.013 0.007 0.436
H14 C18 #18 O19 5 1 6 0 109.027 0.450 0.004 0.000 0.013
H13 C18 #18 H14 5 1 5 0 109.650 0.814 0.004 0.001 0.115
H14 C18 #18 H13 5 1 5 0 109.650 0.814 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 0 125.364 0.939 0.006 0.007 0.494
O21 C20 #20 O19 7 3 6 0 125.364 0.939 0.000 0.000 0.578
O19 C20 #20 C22 6 3 1 0 109.968 0.252 0.006 0.003 0.732
C22 C20 #20 O19 1 3 6 0 109.968 0.252 0.006 0.001 0.338
O21 C20 #20 C22 7 3 1 0 124.667 0.257 0.000 0.000 0.856
C22 C20 #20 O21 1 3 7 0 124.667 0.257 0.006 0.001 0.154
C20 C22 #22 H15 3 1 5 0 109.818 1.433 0.006 0.003 0.157
H15 C22 #22 C20 5 1 3 0 109.818 1.433 0.000 0.000 0.115
C20 C22 #22 H16 3 1 5 0 109.362 0.977 0.006 0.002 0.157
H16 C22 #22 C20 5 1 3 0 109.362 0.977 0.001 0.000 0.115
C20 C22 #22 H17 3 1 5 0 109.789 1.404 0.006 0.003 0.157
H17 C22 #22 C20 5 1 3 0 109.789 1.404 0.000 0.000 0.115
H15 C22 #22 H16 5 1 5 0 108.581 -0.255 0.000 0.000 0.115
H16 C22 #22 H15 5 1 5 0 108.581 -0.255 0.001 0.000 0.115
H15 C22 #22 H17 5 1 5 0 110.600 1.764 0.000 0.000 0.115
H17 C22 #22 H15 5 1 5 0 110.600 1.764 0.000 0.000 0.115
H16 C22 #22 H17 5 1 5 0 108.659 -0.177 0.001 0.000 0.115
H17 C22 #22 H16 5 1 5 0 108.659 -0.177 0.000 0.000 0.115
C2 C24 #24 O25 2 3 7 1 124.374 1.751 0.023 0.022 0.214
O25 C24 #24 C2 7 3 2 1 124.374 1.751 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 0 125.535 1.110 0.000 0.000 0.578
O26 C24 #24 O25 6 3 7 0 125.535 1.110 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 0 110.865 2.887 0.014 0.032 0.310
C28 C27 #27 O26 37 1 6 0 110.865 2.887 0.024 0.028 0.160
O26 C27 #27 H18 6 1 5 0 107.473 -1.104 0.014 -0.017 0.436
H18 C27 #27 O26 5 1 6 0 107.473 -1.104 0.003 0.000 0.013
O26 C27 #27 H19 6 1 5 0 110.932 2.355 0.014 0.037 0.436
H19 C27 #27 O26 5 1 6 0 110.932 2.355 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 0 112.242 2.751 0.024 0.047 0.287
H19 C27 #27 C28 5 1 37 0 112.242 2.751 0.004 0.002 0.074
H18 C27 #27 H19 5 1 5 0 106.324 -2.512 0.003 -0.002 0.115
H19 C27 #27 H18 5 1 5 0 106.324 -2.512 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 0 120.277 -0.142 0.024 -0.004 0.485
C33 C28 #28 C27 37 37 1 0 120.277 -0.142 0.030 -0.003 0.311
C29 C28 #28 C33 37 37 37 0 119.201 -0.776 0.029 0.023 -0.411
C33 C28 #28 C29 37 37 37 0 119.201 -0.776 0.030 0.024 -0.411
C28 C29 #29 C30 37 37 37 0 120.545 0.568 0.029 -0.017 -0.411
C30 C29 #29 C28 37 37 37 0 120.545 0.568 0.023 -0.014 -0.411
C28 C29 #29 H22 37 37 5 0 120.342 -0.229 0.029 -0.004 0.250
H22 C29 #29 C28 5 37 37 0 120.342 -0.229 0.005 -0.001 0.279
C30 C29 #29 H22 37 37 5 0 119.109 -1.462 0.023 -0.022 0.250
H22 C29 #29 C30 5 37 37 0 119.109 -1.462 0.005 -0.005 0.279
C29 C30 #30 C31 37 37 37 0 119.563 -0.414 0.023 0.010 -0.411
C31 C30 #30 C29 37 37 37 0 119.563 -0.414 0.027 0.011 -0.411
C29 C30 #30 H23 37 37 5 0 119.122 -1.449 0.023 -0.021 0.250
H23 C30 #30 C29 5 37 37 0 119.122 -1.449 0.004 -0.004 0.279
C31 C30 #30 H23 37 37 5 0 121.314 0.743 0.027 0.012 0.250
H23 C30 #30 C31 5 37 37 0 121.314 0.743 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 0 119.706 7.369 0.027 0.148 0.300
N34 C31 #31 C30 45 37 37 0 119.706 7.369 0.037 0.204 0.300
C32 C31 #31 N34 37 37 45 0 119.750 7.413 0.025 0.142 0.300
N34 C31 #31 C32 45 37 37 0 119.750 7.413 0.037 0.206 0.300
C31 C32 #32 C33 37 37 37 0 119.441 -0.536 0.025 0.014 -0.411
C33 C32 #32 C31 37 37 37 0 119.441 -0.536 0.023 0.013 -0.411
C31 C32 #32 H20 37 37 5 0 121.543 0.972 0.025 0.015 0.250
H20 C32 #32 C31 5 37 37 0 121.543 0.972 0.004 0.003 0.279
C33 C32 #32 H20 37 37 5 0 119.015 -1.556 0.023 -0.022 0.250
H20 C32 #32 C33 5 37 37 0 119.015 -1.556 0.004 -0.004 0.279
C28 C33 #33 C32 37 37 37 0 120.707 0.730 0.030 -0.022 -0.411
C32 C33 #33 C28 37 37 37 0 120.707 0.730 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 0 119.165 -1.406 0.023 -0.020 0.250
H21 C33 #33 C32 5 37 37 0 119.165 -1.406 0.006 -0.006 0.279
C31 N34 #34 O35 37 45 32 0 117.721 -0.136 0.037 -0.004 0.300
O35 N34 #34 C31 32 45 37 0 117.721 -0.136 0.007 -0.001 0.300
C31 N34 #34 O36 37 45 32 0 117.835 -0.022 0.037 -0.001 0.300
O36 N34 #34 C31 32 45 37 0 117.835 -0.022 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 -0.018 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1368
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 57.115 -1.430 -0.020
C2 N1 C7 C5 #5 2 10 3 20 -66.713 -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 -0.698 0.000 0.020
N1 C2 C24 C3 #3 10 2 3 2 0.756 0.000 0.020
C3 C2 C24 N1 #1 2 2 3 10 -0.811 0.000 0.020
C2 C3 C4 S9 #9 2 2 1 17 -2.176 0.002 0.020
C2 C3 S9 C4 #4 2 2 17 1 2.493 0.003 0.020
C4 C3 S9 C2 #2 1 2 17 2 -2.427 0.003 0.020
C5 C6 C7 C8 #8 20 30 3 2 -0.575 0.000 0.010
C5 C6 C8 C7 #7 20 30 2 3 0.839 0.000 0.010
C7 C6 C8 C5 #5 3 30 2 20 -0.813 0.000 0.010
N1 C7 C6 O23 #23 10 3 30 7 3.717 0.035 0.116
N1 C7 O23 C6 #6 10 3 7 30 -5.079 0.066 0.116
C6 C7 O23 N1 #1 30 3 7 10 5.220 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 -65.899 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 -69.287 0.000 0.000
S9 C10 C11 H4 #40 17 2 2 5 0.576 0.000 0.020
S9 C10 H4 C11 #11 17 2 5 2 -0.574 0.000 0.020
C11 C10 H4 S9 #9 2 2 5 17 0.585 0.000 0.020
C10 C11 N12 H5 #41 2 2 10 5 -0.126 0.000 0.020
C10 C11 H5 N12 #12 2 2 5 10 0.125 0.000 0.020
N12 C11 H5 C10 #10 10 2 5 2 -0.118 0.000 0.020
C11 N12 C13 H6 #42 2 10 3 28 0.300 0.000 -0.020
C11 N12 H6 C13 #13 2 10 28 3 -0.287 0.000 -0.020
C13 N12 H6 C11 #11 3 10 28 2 0.287 0.000 -0.020
N12 C13 O14 C15 #15 10 3 7 1 1.734 0.009 0.129
N12 C13 C15 O14 #14 10 3 1 7 -1.558 0.007 0.129
O14 C13 C15 N12 #12 7 3 1 10 1.680 0.008 0.129
O19 C20 O21 C22 #22 6 3 7 1 -0.063 0.000 0.141
O19 C20 C22 O21 #21 6 3 1 7 0.000 0.000 0.141
O21 C20 C22 O19 #19 7 3 1 6 -0.063 0.000 0.141
C2 C24 O25 O26 #26 2 3 7 6 1.583 0.007 0.127
C2 C24 O26 O25 #25 2 3 6 7 -1.391 0.005 0.127
O25 C24 O26 C2 #2 7 3 6 2 1.606 0.007 0.127
C27 C28 C29 C33 #33 1 37 37 37 -0.065 0.000 0.040
C27 C28 C33 C29 #29 1 37 37 37 0.065 0.000 0.040
C29 C28 C33 C27 #27 37 37 37 1 -0.064 0.000 0.040
C28 C29 C30 H22 #58 37 37 37 5 0.670 0.000 0.015
C28 C29 H22 C30 #30 37 37 5 37 -0.668 0.000 0.015
C30 C29 H22 C28 #28 37 37 5 37 0.660 0.000 0.015
C29 C30 C31 H23 #59 37 37 37 5 0.295 0.000 0.015
C29 C30 H23 C31 #31 37 37 5 37 -0.293 0.000 0.015
C31 C30 H23 C29 #29 37 37 5 37 0.300 0.000 0.015
C30 C31 C32 N34 #34 37 37 37 45 0.082 0.000 0.035
C30 C31 N34 C32 #32 37 37 45 37 -0.081 0.000 0.035
C32 C31 N34 C30 #30 37 37 45 37 0.081 0.000 0.035
C31 C32 C33 H20 #56 37 37 37 5 0.434 0.000 0.015
C31 C32 H20 C33 #33 37 37 5 37 -0.444 0.000 0.015
C33 C32 H20 C31 #31 37 37 5 37 0.432 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 0.210 0.000 0.150
C31 N34 O36 O35 #35 37 45 32 32 -0.210 0.000 0.150
O35 N34 O36 C31 #31 32 45 32 37 0.225 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3908
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 1.853 0.013 0.000 12.000 0.000
N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.180 0.002 0.000 12.000 0.000
N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.182 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 7.695 0.336 0.000 0.000 0.350
N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.789 0.334 0.000 0.000 0.350
N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.960 0.342 0.000 0.000 0.350
N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.483 0.000 0.000 0.000 0.000
N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.357 0.000 0.000 0.000 0.000
N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.843 0.013 0.000 1.800 0.000
N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.971 0.009 0.000 1.800 0.000
C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.143 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.545 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.201 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 -56.886 4.209 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.067 -0.634 0.000 0.000 -0.650
C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.153 -0.716 0.501 -0.410 -0.535
C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.066 -0.700 0.501 -0.410 -0.535
C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.127 1.317 0.000 1.423 0.000
C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.523 0.005 0.000 1.423 0.000
C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.729 0.018 0.000 5.500 0.000
C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.479 0.022 0.000 6.000 0.000
C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.301 5.770 0.000 6.000 0.000
C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.871 0.362 0.362 1.978 0.000
C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.443 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 -114.210 0.342 0.000 0.000 0.350
C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.972 1.287 0.000 1.423 0.000
C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.367 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 -101.604 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.556 0.000 0.000 0.000 0.000
C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.336 0.013 0.000 6.000 0.000
C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.952 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 0 176.535 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 0.185 0.000 0.000 12.000 0.000
C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.799 0.000 0.000 0.000 0.000
C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.065 0.285 0.000 0.000 0.350
C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.316 0.268 0.000 0.000 0.350
C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.240 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.138 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.165 -0.650 0.000 0.000 -0.650
C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.621 -0.647 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.751 -0.648 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.661 -0.647 0.000 0.000 -0.650
C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.883 5.736 0.000 6.000 0.000
C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.053 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.934 0.000 0.000 0.000 0.000
C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.046 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 -64.905 0.000 0.000 0.000 0.000
C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.252 0.047 0.000 1.800 0.000
C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.447 0.000 0.000 0.000 0.200
S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.053 0.000 0.000 12.000 0.000
S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.245 0.000 0.000 0.000 0.000
S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.536 0.000 0.000 0.000 0.000
S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.249 0.002 0.000 12.000 0.000
S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.603 0.001 0.000 12.000 0.000
C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.024 0.000 6.000 0.000
C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.246 0.019 0.000 6.000 0.000
C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.413 0.501 0.000 1.423 0.000
C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.735 0.025 0.000 6.000 0.000
C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.158 0.006 0.000 6.000 0.000
N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.077 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 97.998 0.563 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.119 0.279 -0.412 0.693 0.087
C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.449 0.022 0.000 6.000 0.000
O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.924 0.022 1.435 4.975 -0.454
O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.022 -0.075 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.169 -0.902 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.714 0.088 0.659 -1.407 0.308
C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.184 1.052 -0.294 5.805 1.342
O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.247 0.486 0.000 1.423 0.000
C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.419 0.002 -0.467 0.000 0.490
C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.208 -0.143 0.000 -0.184 0.220
C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.380 -0.129 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.720 -0.134 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.822 0.000 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.875 -0.140 0.000 -0.184 0.220
C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.949 -0.250 0.682 7.184 -0.935
C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.984 0.002 -1.244 5.482 0.365
O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.068 -0.469 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.123 0.000 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.744 -0.483 0.000 -0.624 0.330
C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.361 0.427 0.572 0.000 -0.304
C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.468 0.431 0.572 0.000 -0.304
O21 C20 #20 C22 #22 H15 7 3 1 5 0 -119.999 -0.583 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.943 0.966 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.189 -0.612 0.659 -1.407 0.308
C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.449 0.066 0.000 0.000 0.200
C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.810 -0.070 0.572 0.000 -0.304
C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.967 0.436 0.572 0.000 -0.304
O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.981 -0.184 0.682 7.184 -0.935
O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.735 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 0.706 0.001 0.000 7.000 0.000
C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.834 0.000 0.000 7.000 0.000
C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.991 0.002 0.000 7.000 0.000
C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.043 0.000 0.000 7.000 0.000
C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.148 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 0 118.306 0.065 0.000 -0.420 0.391
C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.942 0.391 0.000 -0.420 0.391
C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.092 0.000 0.000 7.000 0.000
C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.935 0.002 0.000 7.000 0.000
C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000
C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.919 0.000 0.000 7.000 0.000
C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.108 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.383 0.001 0.000 7.000 0.000
C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.136 0.001 0.000 1.800 0.000
C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.627 0.001 0.000 1.800 0.000
C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.190 0.001 0.000 7.000 0.000
C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.002 0.002 0.000 7.000 0.000
C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.642 0.000 0.000 7.000 0.000
C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.771 0.001 0.000 1.800 0.000
C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.466 0.001 0.000 1.800 0.000
C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.769 -0.325 0.000 -0.420 0.391
C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.133 0.000 0.000 -0.420 0.391
C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.219 0.001 0.000 7.000 0.000
C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.986 0.000 0.000 7.000 0.000
N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.264 0.000 0.000 7.000 0.000
N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.523 0.001 0.000 7.000 0.000
H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.306 0.335 0.000 0.000 0.344
H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.055 0.340 0.000 0.000 0.344
H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.929 0.000 0.000 12.000 0.000
H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.893 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 -0.472 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 48.182 117.612 -69.430 -41.402 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 -0.207 -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 1.817 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 -10.835 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 2.010 3.226 -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 2.106 -1.192 20.509 4.130 0.132
C24 #24 C10 #10 3.575 0.034 0.358 -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 -30.137 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 0.728 -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 1.982 3.224 -1.242 15.478 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 -21.834 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 -9.037 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 0.330 -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 2.983 0.850 1.606 -0.756 5.297 3.936 0.063
C33 #33 C30 #30 2.798 3.919 5.759 -1.839 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 -8.892 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 2.507 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 0.334 -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 -0.165 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 9.851 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 -9.161 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 0.765 -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 2.661 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 -0.365 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 0.041 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 -1.619 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 1.288 -0.529 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.78796
Bond Stretching 3.47846
Angle Bending 9.98022
Out-of-Plane Bending 0.77670
Stretch-Bend -0.85483
Bond Torsion
Rotatable Bonds 4.07011
Ring Bonds 0.58602
Total Torsion 4.65613
Nonbonded
vdW Repulsion 69.65194
vdW Attraction -32.61759
Net vdW 37.03435
Electrostatic -59.85899
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.035 10.748
S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.266 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 0.154 3.281
N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.158 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 0.431 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 0.155 5.573
C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.156 5.573
C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.204 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 0.242 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 0.246 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 0.425 5.573
C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.172 5.573
C8 #14 H7 #24 37 5 0 1.090 1.084 0.006 0.011 5.306
C9 #15 C10 #16 37 37 0 1.388 1.374 0.014 0.082 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 1.085 1.084 0.001 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 = 3.4785
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 113.605 120.924 -7.319 1.937 1.569
O1 S1 #1 N1 32 18 62 0 114.470 121.426 -6.956 1.475 1.326
O1 S1 #1 C1 32 18 37 0 104.016 105.280 -1.264 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 0 104.214 105.280 -1.066 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 0 116.935 114.618 2.317 0.142 1.229
C4 N2 #5 H5 37 40 28 0 113.646 110.288 3.358 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 0 112.558 109.160 3.398 0.138 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 0 115.677 118.713 -3.036 0.134 0.650
C11 N3 #6 H11 37 58 36 0 119.716 118.713 1.003 0.014 0.650
S1 C1 #7 C2 18 37 37 0 119.427 113.991 5.436 0.641 1.029
S1 C1 #7 C6 18 37 37 0 119.774 113.991 5.783 0.724 1.029
C2 C1 #7 C6 37 37 37 0 120.766 119.977 0.789 0.009 0.669
C1 C2 #8 C3 37 37 37 0 119.338 119.977 -0.639 0.006 0.669
C1 C2 #8 H1 37 37 5 0 120.501 120.571 -0.070 0.000 0.563
C3 C2 #8 H1 37 37 5 0 120.149 120.571 -0.422 0.002 0.563
C2 C3 #9 C4 37 37 37 0 120.756 119.977 0.779 0.009 0.669
C2 C3 #9 H2 37 37 5 0 118.902 120.571 -1.669 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 0 120.145 121.633 -1.488 0.051 1.045
C3 C4 #10 C5 37 37 37 0 118.847 119.977 -1.130 0.019 0.669
C4 C5 #11 C6 37 37 37 0 120.788 119.977 0.811 0.010 0.669
C4 C5 #11 H3 37 37 5 0 120.208 120.571 -0.363 0.002 0.563
C6 C5 #11 H3 37 37 5 0 119.003 120.571 -1.568 0.031 0.563
C1 C6 #12 C5 37 37 37 0 119.283 119.977 -0.694 0.007 0.669
C1 C6 #12 H4 37 37 5 0 120.729 120.571 0.158 0.000 0.563
C5 C6 #12 H4 37 37 5 0 119.978 120.571 -0.593 0.004 0.563
N1 C7 #13 N3 62 37 58 0 123.286 125.987 -2.701 0.166 1.016
N1 C7 #13 C8 62 37 37 0 120.376 124.384 -4.008 0.341 0.941
N3 C7 #13 C8 58 37 37 0 116.331 120.052 -3.721 0.316 1.014
C7 C8 #14 C9 37 37 37 0 120.698 119.977 0.721 0.008 0.669
C7 C8 #14 H7 37 37 5 0 119.823 120.571 -0.748 0.007 0.563
C9 C8 #14 H7 37 37 5 0 119.477 120.571 -1.094 0.015 0.563
C8 C9 #15 C10 37 37 37 0 119.637 119.977 -0.340 0.002 0.669
C8 C9 #15 H10 37 37 5 0 119.871 120.571 -0.700 0.006 0.563
C10 C9 #15 H10 37 37 5 0 120.491 120.571 -0.080 0.000 0.563
C9 C10 #16 C11 37 37 37 0 118.657 119.977 -1.320 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 0 120.661 120.571 0.090 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 0 116.182 113.316 2.866 0.123 0.699
C10 C11 #17 H8 37 37 5 0 123.756 120.571 3.185 0.122 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9802
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 113.605 -7.319 0.007 -0.050 0.404
O2 S1 #1 O1 32 18 32 0 113.605 -7.319 0.019 -0.140 0.404
O1 S1 #1 N1 32 18 62 0 114.470 -6.956 0.007 -0.035 0.300
N1 S1 #1 O1 62 18 32 0 114.470 -6.956 0.027 -0.142 0.300
O1 S1 #1 C1 32 18 37 0 104.016 -1.264 0.007 -0.006 0.300
C1 S1 #1 O1 37 18 32 0 104.016 -1.264 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 0 104.214 -1.066 0.019 -0.015 0.300
C1 S1 #1 O2 37 18 32 0 104.214 -1.066 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 0 116.935 2.317 0.027 0.079 0.500
C7 N1 #4 S1 37 62 18 0 116.935 2.317 0.018 0.031 0.300
C4 N2 #5 H5 37 40 28 0 113.646 3.358 0.003 0.010 0.423
H5 N2 #5 C4 28 40 37 0 113.646 3.358 -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 0 112.558 3.398 -0.003 -0.002 0.094
H6 N2 #5 H5 28 40 28 0 112.558 3.398 -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 0 115.677 -3.036 0.029 -0.067 0.300
H11 N3 #6 C7 36 58 37 0 115.677 -3.036 0.017 -0.013 0.100
C11 N3 #6 H11 37 58 36 0 119.716 1.003 0.009 0.007 0.300
H11 N3 #6 C11 36 58 37 0 119.716 1.003 0.017 0.004 0.100
S1 C1 #7 C2 18 37 37 0 119.427 5.436 0.026 0.179 0.500
C2 C1 #7 S1 37 37 18 0 119.427 5.436 0.020 0.082 0.300
S1 C1 #7 C6 18 37 37 0 119.774 5.783 0.026 0.191 0.500
C6 C1 #7 S1 37 37 18 0 119.774 5.783 0.020 0.088 0.300
C2 C1 #7 C6 37 37 37 0 120.766 0.789 0.020 -0.016 -0.411
C6 C1 #7 C2 37 37 37 0 120.766 0.789 0.020 -0.016 -0.411
C1 C2 #8 C3 37 37 37 0 119.338 -0.639 0.020 0.013 -0.411
C3 C2 #8 C1 37 37 37 0 119.338 -0.639 0.023 0.015 -0.411
C1 C2 #8 H1 37 37 5 0 120.501 -0.070 0.020 -0.001 0.250
H1 C2 #8 C1 5 37 37 0 120.501 -0.070 0.003 0.000 0.279
C3 C2 #8 H1 37 37 5 0 120.149 -0.422 0.023 -0.006 0.250
H1 C2 #8 C3 5 37 37 0 120.149 -0.422 0.003 -0.001 0.279
C2 C3 #9 C4 37 37 37 0 120.756 0.779 0.023 -0.019 -0.411
C4 C3 #9 C2 37 37 37 0 120.756 0.779 0.025 -0.020 -0.411
C2 C3 #9 H2 37 37 5 0 118.902 -1.669 0.023 -0.024 0.250
H2 C3 #9 C2 5 37 37 0 118.902 -1.669 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 0 120.145 -1.488 0.003 -0.009 0.901
C5 C4 #10 N2 37 37 40 0 120.145 -1.488 0.025 -0.041 0.429
C3 C4 #10 C5 37 37 37 0 118.847 -1.130 0.025 0.029 -0.411
C5 C4 #10 C3 37 37 37 0 118.847 -1.130 0.025 0.030 -0.411
C4 C5 #11 C6 37 37 37 0 120.788 0.811 0.025 -0.021 -0.411
C6 C5 #11 C4 37 37 37 0 120.788 0.811 0.023 -0.020 -0.411
C4 C5 #11 H3 37 37 5 0 120.208 -0.363 0.025 -0.006 0.250
H3 C5 #11 C4 5 37 37 0 120.208 -0.363 0.002 -0.001 0.279
C6 C5 #11 H3 37 37 5 0 119.003 -1.568 0.023 -0.023 0.250
H3 C5 #11 C6 5 37 37 0 119.003 -1.568 0.002 -0.003 0.279
C1 C6 #12 C5 37 37 37 0 119.283 -0.694 0.020 0.014 -0.411
C5 C6 #12 C1 37 37 37 0 119.283 -0.694 0.023 0.017 -0.411
C1 C6 #12 H4 37 37 5 0 120.729 0.158 0.020 0.002 0.250
H4 C6 #12 C1 5 37 37 0 120.729 0.158 0.002 0.000 0.279
C5 C6 #12 H4 37 37 5 0 119.978 -0.593 0.023 -0.009 0.250
H4 C6 #12 C5 5 37 37 0 119.978 -0.593 0.002 -0.001 0.279
N1 C7 #13 N3 62 37 58 0 123.286 -2.701 0.018 -0.036 0.300
N3 C7 #13 N1 58 37 62 0 123.286 -2.701 0.029 -0.059 0.300
N1 C7 #13 C8 62 37 37 0 120.376 -4.008 0.018 -0.054 0.300
C8 C7 #13 N1 37 37 62 0 120.376 -4.008 0.034 -0.102 0.300
N3 C7 #13 C8 58 37 37 0 116.331 -3.721 0.029 -0.082 0.300
C8 C7 #13 N3 37 37 58 0 116.331 -3.721 0.034 -0.094 0.300
C7 C8 #14 C9 37 37 37 0 120.698 0.721 0.034 -0.025 -0.411
C9 C8 #14 C7 37 37 37 0 120.698 0.721 0.021 -0.016 -0.411
C7 C8 #14 H7 37 37 5 0 119.823 -0.748 0.034 -0.016 0.250
H7 C8 #14 C7 5 37 37 0 119.823 -0.748 0.006 -0.003 0.279
C9 C8 #14 H7 37 37 5 0 119.477 -1.094 0.021 -0.015 0.250
H7 C8 #14 C9 5 37 37 0 119.477 -1.094 0.006 -0.004 0.279
C8 C9 #15 C10 37 37 37 0 119.637 -0.340 0.021 0.007 -0.411
C10 C9 #15 C8 37 37 37 0 119.637 -0.340 0.014 0.005 -0.411
C8 C9 #15 H10 37 37 5 0 119.871 -0.700 0.021 -0.009 0.250
H10 C9 #15 C8 5 37 37 0 119.871 -0.700 0.004 -0.002 0.279
C10 C9 #15 H10 37 37 5 0 120.491 -0.080 0.014 -0.001 0.250
H10 C9 #15 C10 5 37 37 0 120.491 -0.080 0.004 0.000 0.279
C9 C10 #16 C11 37 37 37 0 118.657 -1.320 0.014 0.020 -0.411
C11 C10 #16 C9 37 37 37 0 118.657 -1.320 0.012 0.016 -0.411
C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.014 0.001 0.250
H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.001 0.000 0.279
C11 C10 #16 H9 37 37 5 0 120.661 0.090 0.012 0.001 0.250
H9 C10 #16 C11 5 37 37 0 120.661 0.090 0.001 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 0 116.182 2.866 0.009 0.020 0.300
H8 C11 #17 N3 5 37 58 0 116.182 2.866 -0.001 -0.001 0.100
C10 C11 #17 H8 37 37 5 0 123.756 3.185 0.012 0.023 0.250
H8 C11 #17 C10 5 37 37 0 123.756 3.185 -0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8548
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -44.044 0.170 0.004
C4 N2 H6 H5 #22 37 40 28 28 44.094 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 0.511 0.000 0.025
C7 N3 H11 C11 #17 37 58 36 37 -0.467 0.000 0.025
C11 N3 H11 C7 #13 37 58 36 37 0.485 0.000 0.025
S1 C1 C2 C6 #12 18 37 37 37 1.818 0.003 0.035
S1 C1 C6 C2 #8 18 37 37 37 -1.824 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 1.842 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.072 0.000 0.015
C1 C2 H1 C3 #9 37 37 5 37 1.084 0.000 0.015
C3 C2 H1 C1 #7 37 37 5 37 -1.080 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.222 0.000 0.015
C2 C3 H2 C4 #10 37 37 5 37 0.218 0.000 0.015
C4 C3 H2 C2 #8 37 37 5 37 -0.221 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 1.013 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 -0.925 0.001 0.035
N1 C7 C8 N3 #6 62 37 37 58 0.896 0.001 0.035
N3 C7 C8 N1 #4 58 37 37 62 -0.862 0.001 0.035
C7 C8 C9 H7 #24 37 37 37 5 0.520 0.000 0.015
C7 C8 H7 C9 #15 37 37 5 37 -0.515 0.000 0.015
C9 C8 H7 C7 #13 37 37 5 37 0.513 0.000 0.015
C8 C9 C10 H10 #27 37 37 37 5 0.208 0.000 0.015
C8 C9 H10 C10 #16 37 37 5 37 -0.208 0.000 0.015
C10 C9 H10 C8 #14 37 37 5 37 0.210 0.000 0.015
C9 C10 C11 H9 #26 37 37 37 5 -0.072 0.000 0.015
C9 C10 H9 C11 #17 37 37 5 37 0.073 0.000 0.015
C11 C10 H9 C9 #15 37 37 5 37 -0.073 0.000 0.015
N3 C11 C10 H8 #25 58 37 37 5 0.160 0.000 0.035
N3 C11 H8 C10 #16 58 37 5 37 -0.155 0.000 0.035
C10 C11 H8 N3 #6 37 37 5 58 0.167 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7767
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 15.401 0.254 0.000 3.600 0.000
S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.670 0.221 0.000 3.600 0.000
S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.597 0.000 0.000 7.000 0.000
S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.841 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 95.328 0.319 0.000 0.000 0.500
O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.484 -0.707 -0.173 -0.965 -0.610
O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.422 -0.639 -0.173 -0.965 -0.610
O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.152 0.171 0.000 0.000 0.500
O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.757 -0.565 -0.173 -0.965 -0.610
O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.149 -0.712 -0.173 -0.965 -0.610
N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.065 -1.358 0.000 -1.200 -0.300
N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.029 -1.358 0.000 -1.200 -0.300
N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.780 0.000 0.000 6.000 0.000
N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.788 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 0.614 0.001 0.000 7.000 0.000
N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.552 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 -0.985 0.002 0.000 7.000 0.000
N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.614 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.101 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.983 0.000 0.000 7.000 0.000
C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.959 0.251 0.000 0.000 0.500
C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.789 0.007 0.000 7.000 0.000
C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.958 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 1.766 0.007 0.000 7.000 0.000
C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.055 0.018 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.130 0.056 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.713 0.006 0.000 7.000 0.000
C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.743 3.015 0.715 2.628 3.355
C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.312 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 -160.974 1.065 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 -0.730 0.001 0.000 6.000 0.000
C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.449 0.001 0.000 6.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.249 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 1.252 0.003 0.000 6.000 0.000
C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.180 0.006 0.000 6.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.309 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.775 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.706 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.652 0.000 0.000 7.000 0.000
C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.681 0.003 0.000 6.000 0.000
C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.933 0.000 0.000 7.000 0.000
H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.803 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 -0.108 0.000 0.000 7.000 0.000
H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.140 0.002 0.000 6.000 0.000
H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.210 0.000 0.000 7.000 0.000
H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.016 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.6561
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.755 37.034 69.652 -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 4.312 -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 2.922 4.504 -1.581 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 0.513 -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 3.944 5.792 -1.847 -0.079 4.193 0.068
C5 #11 S1 #1 4.066 -0.133 0.148 -0.282 -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 4.012 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 2.425 -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 4.562 -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 4.539 -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 4.357 -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 0.836 -0.480 10.763 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 0.862 -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 0.426 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 3.320 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 -1.972 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 2.468 -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 7.181 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -42.47323
Bond Stretching 1.89370
Angle Bending 14.13973
Out-of-Plane Bending 0.05390
Stretch-Bend -0.24420
Bond Torsion
Rotatable Bonds 0.85669
Ring Bonds 2.58778
Total Torsion 3.44448
Nonbonded
vdW Repulsion 41.28771
vdW Attraction -20.52364
Net vdW 20.76407
Electrostatic -82.52490
RMS gradient = 1.07E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.053 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 0.103 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 0.234 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 = 1.8937
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 109.711 106.926 2.785 0.200 1.197
C7 O3 #3 H23 1 6 21 0 102.331 106.503 -4.172 0.311 0.793
C2 N1 #4 C4 37 58 37 0 123.613 122.710 0.903 0.018 0.996
C2 N1 #4 H3 37 58 36 0 117.460 118.713 -1.253 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 0 123.796 131.858 -8.062 1.451 0.964
O1 C1 #5 C8 35 37 37 0 121.870 131.858 -9.988 2.255 0.964
C2 C1 #5 C8 37 37 37 0 114.322 119.977 -5.655 0.488 0.669
N1 C2 #6 C1 58 37 37 0 120.743 120.052 0.691 0.011 1.014
N1 C2 #6 C3 58 37 1 0 117.251 116.528 0.723 0.012 1.027
C1 C2 #6 C3 37 37 1 0 121.996 120.419 1.577 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 0 110.452 109.491 0.961 0.013 0.627
C2 C3 #7 H133 37 1 5 0 110.531 109.491 1.040 0.015 0.627
H131 C3 #7 H132 5 1 5 0 107.680 108.836 -1.156 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 0 109.529 108.836 0.693 0.005 0.516
N1 C4 #8 C5 58 37 37 0 118.769 120.052 -1.283 0.037 1.014
N1 C4 #8 H14 58 37 5 0 117.082 113.316 3.766 0.212 0.699
C5 C4 #8 H14 37 37 5 0 124.146 120.571 3.575 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 0 118.972 119.977 -1.005 0.015 0.669
C6 C5 #9 C8 1 37 37 0 109.798 120.419 -10.621 2.133 0.803
O2 C6 #10 C5 6 1 37 0 104.659 107.978 -3.319 0.217 0.878
O2 C6 #10 H161 6 1 5 0 108.860 108.577 0.283 0.001 0.781
O2 C6 #10 H162 6 1 5 0 108.690 108.577 0.113 0.000 0.781
C5 C6 #10 H161 37 1 5 0 111.642 109.491 2.151 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 0 110.304 108.836 1.468 0.024 0.516
O2 C7 #11 O3 6 1 6 0 110.796 111.368 -0.572 0.008 1.156
O2 C7 #11 C8 6 1 37 0 104.269 107.978 -3.709 0.272 0.878
O2 C7 #11 H17 6 1 5 0 108.640 108.577 0.063 0.000 0.781
O3 C7 #11 C8 6 1 37 0 109.448 107.978 1.470 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 0 112.953 109.491 3.462 0.161 0.627
C1 C8 #12 C5 37 37 37 0 123.509 119.977 3.532 0.178 0.669
C1 C8 #12 C7 37 37 1 0 127.917 120.419 7.498 0.938 0.803
C5 C8 #12 C7 37 37 1 0 108.481 120.419 -11.938 2.718 0.803
TOTAL ANGLE STRAIN ENERGY = 14.1397
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 109.711 2.785 0.018 0.039 0.309
C7 O2 #2 C6 1 6 1 0 109.711 2.785 0.028 0.061 0.309
C7 O3 #3 H23 1 6 21 0 102.331 -4.172 -0.004 0.011 0.256
H23 O3 #3 C7 21 6 1 0 102.331 -4.172 0.010 -0.015 0.143
C2 N1 #4 C4 37 58 37 0 123.613 0.903 0.024 0.016 0.300
C4 N1 #4 C2 37 58 37 0 123.613 0.903 0.014 0.010 0.300
C2 N1 #4 H3 37 58 36 0 117.460 -1.253 0.024 -0.022 0.300
H3 N1 #4 C2 36 58 37 0 117.460 -1.253 -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 0 123.796 -8.062 0.009 -0.053 0.300
C2 C1 #5 O1 37 37 35 0 123.796 -8.062 0.037 -0.226 0.300
O1 C1 #5 C8 35 37 37 0 121.870 -9.988 0.009 -0.066 0.300
C8 C1 #5 O1 37 37 35 0 121.870 -9.988 0.025 -0.186 0.300
C2 C1 #5 C8 37 37 37 0 114.322 -5.655 0.037 0.217 -0.411
C8 C1 #5 C2 37 37 37 0 114.322 -5.655 0.025 0.145 -0.411
N1 C2 #6 C1 58 37 37 0 120.743 0.691 0.024 0.012 0.300
C1 C2 #6 N1 37 37 58 0 120.743 0.691 0.037 0.019 0.300
N1 C2 #6 C3 58 37 1 0 117.251 0.723 0.024 0.013 0.300
C3 C2 #6 N1 1 37 58 0 117.251 0.723 0.017 0.009 0.300
C1 C2 #6 C3 37 37 1 0 121.996 1.577 0.037 0.046 0.311
C3 C2 #6 C1 1 37 37 0 121.996 1.577 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 0 110.452 0.961 0.017 0.011 0.287
H132 C3 #7 C2 5 1 37 0 110.452 0.961 0.002 0.000 0.074
C2 C3 #7 H133 37 1 5 0 110.531 1.040 0.017 0.012 0.287
H133 C3 #7 C2 5 1 37 0 110.531 1.040 0.002 0.000 0.074
H131 C3 #7 H132 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115
H132 C3 #7 H131 5 1 5 0 107.680 -1.156 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 0 109.529 0.693 0.002 0.000 0.115
H133 C3 #7 H132 5 1 5 0 109.529 0.693 0.002 0.000 0.115
N1 C4 #8 C5 58 37 37 0 118.769 -1.283 0.014 -0.014 0.300
C5 C4 #8 N1 37 37 58 0 118.769 -1.283 -0.008 0.007 0.300
N1 C4 #8 H14 58 37 5 0 117.082 3.766 0.014 0.040 0.300
H14 C4 #8 N1 5 37 58 0 117.082 3.766 -0.002 -0.002 0.100
C5 C4 #8 H14 37 37 5 0 124.146 3.575 -0.008 -0.017 0.250
H14 C4 #8 C5 5 37 37 0 124.146 3.575 -0.002 -0.005 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 0 118.972 -1.005 -0.008 -0.008 -0.411
C8 C5 #9 C4 37 37 37 0 118.972 -1.005 0.006 0.006 -0.411
C6 C5 #9 C8 1 37 37 0 109.798 -10.621 -0.009 0.119 0.485
C8 C5 #9 C6 37 37 1 0 109.798 -10.621 0.006 -0.051 0.311
O2 C6 #10 C5 6 1 37 0 104.659 -3.319 0.018 -0.046 0.310
C5 C6 #10 O2 37 1 6 0 104.659 -3.319 -0.009 0.012 0.160
O2 C6 #10 H161 6 1 5 0 108.860 0.283 0.018 0.006 0.436
H161 C6 #10 O2 5 1 6 0 108.860 0.283 0.001 0.000 0.013
O2 C6 #10 H162 6 1 5 0 108.690 0.113 0.018 0.002 0.436
H162 C6 #10 O2 5 1 6 0 108.690 0.113 0.000 0.000 0.013
C5 C6 #10 H161 37 1 5 0 111.642 2.151 -0.009 -0.014 0.287
H161 C6 #10 C5 5 1 37 0 111.642 2.151 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 0 110.304 1.468 0.001 0.000 0.115
H162 C6 #10 H161 5 1 5 0 110.304 1.468 0.000 0.000 0.115
O2 C7 #11 O3 6 1 6 0 110.796 -0.572 0.028 -0.013 0.320
O3 C7 #11 O2 6 1 6 0 110.796 -0.572 -0.004 0.002 0.320
O2 C7 #11 C8 6 1 37 0 104.269 -3.709 0.028 -0.081 0.310
C8 C7 #11 O2 37 1 6 0 104.269 -3.709 0.015 -0.022 0.160
O2 C7 #11 H17 6 1 5 0 108.640 0.063 0.028 0.002 0.436
H17 C7 #11 O2 5 1 6 0 108.640 0.063 0.001 0.000 0.013
O3 C7 #11 C8 6 1 37 0 109.448 1.470 -0.004 -0.005 0.310
C8 C7 #11 O3 37 1 6 0 109.448 1.470 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 0 112.953 3.462 0.015 0.036 0.287
H17 C7 #11 C8 5 1 37 0 112.953 3.462 0.001 0.001 0.074
C1 C8 #12 C5 37 37 37 0 123.509 3.532 0.025 -0.090 -0.411
C5 C8 #12 C1 37 37 37 0 123.509 3.532 0.006 -0.022 -0.411
C1 C8 #12 C7 37 37 1 0 127.917 7.498 0.025 0.145 0.311
C7 C8 #12 C1 1 37 37 0 127.917 7.498 0.015 0.133 0.485
C5 C8 #12 C7 37 37 1 0 108.481 -11.938 0.006 -0.057 0.311
C7 C8 #12 C5 1 37 37 0 108.481 -11.938 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 1.026 0.001 0.025
C2 N1 H3 C4 #8 37 58 36 37 -0.963 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 -1.137 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 0.966 0.001 0.035
C1 C2 C3 N1 #4 37 37 1 58 -1.013 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 2.837 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 0 176.858 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 12.056 0.000 0.000 0.000 0.000
O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.298 -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 -101.036 -0.033 0.229 -0.710 0.722
O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.749 0.005 0.000 0.000 0.150
O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.818 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 -116.472 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 -0.310 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 62.389 -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 56.911 -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 -0.278 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 70.955 -0.344 0.000 -0.420 0.391
C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.644 -0.262 0.000 -0.420 0.391
C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.988 0.002 0.000 7.000 0.000
C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.758 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 -126.522 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 0 137.308 0.683 0.571 0.319 0.570
C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.035 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 0 101.663 0.982 0.571 0.319 0.570
C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.161 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 0 129.860 0.118 0.000 -0.420 0.391
C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.861 1.190 0.712 1.320 -0.507
H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.189 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 = 3.4445
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.904 20.764 41.288 -20.524 -82.525 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 35.118 4.012 0.065
O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.348 4.012 0.065
N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.190 4.049 0.066
C1 #5 O2 #2 3.693 -0.050 0.140 -0.190 6.371 3.936 0.063
C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.084 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 3.650 -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 3.695 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 4.682 6.752 -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 -24.763 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 1.706 2.838 -1.131 -47.721 4.141 0.069
C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.927 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 4.984 -1.631 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 -43.817 2.768 0.016
H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.446 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -70.08179
Bond Stretching 1.16955
Angle Bending 8.32933
Out-of-Plane Bending -0.00771
Stretch-Bend 0.06335
Bond Torsion
Rotatable Bonds 0.00185
Ring Bonds 2.48289
Total Torsion 2.48474
Nonbonded
vdW Repulsion 38.07441
vdW Attraction -21.35836
Net vdW 16.71604
Electrostatic -98.83709
RMS gradient = 1.74E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.042 12.950
C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.006 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 1.225 1.222 0.003 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 0.010 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 0.175 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 = 1.1696
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 121.384 120.703 0.681 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 0 121.872 118.916 2.956 0.188 1.004
N1 C1 #2 O1 10 3 7 0 124.010 127.152 -3.142 0.201 0.907
N1 C1 #2 N2 10 3 10 0 115.814 114.923 0.891 0.028 1.612
O1 C1 #2 N2 7 3 10 0 120.173 127.152 -6.979 1.016 0.907
C1 N2 #4 C2 3 10 3 0 126.374 120.274 6.100 0.554 0.709
C1 N2 #4 H2 3 10 28 0 116.664 120.277 -3.613 0.169 0.575
C2 N2 #4 H2 3 10 28 0 116.926 120.277 -3.351 0.145 0.575
N2 C2 #5 O2 10 3 7 0 122.341 127.152 -4.811 0.476 0.907
N2 C2 #5 C3 10 3 2 1 114.792 111.721 3.071 0.211 1.042
O2 C2 #5 C3 7 3 2 1 122.866 122.623 0.243 0.001 0.936
C2 C3 #7 F1 3 2 11 1 117.708 112.876 4.832 0.569 1.150
C2 C3 #7 C4 3 2 2 1 119.821 111.297 8.524 0.816 0.545
F1 C3 #7 C4 11 2 2 0 122.470 119.100 3.370 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 0 118.195 114.859 3.336 0.159 0.667
C3 C4 #9 H4 2 2 5 0 120.019 121.004 -0.985 0.011 0.535
N1 C5 #10 C6 10 1 1 0 112.888 109.960 2.928 0.193 1.050
N1 C5 #10 O3 10 1 6 0 110.618 108.568 2.050 0.130 1.432
N1 C5 #10 H5 10 1 5 0 108.196 107.646 0.550 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 0 110.299 110.549 -0.250 0.001 0.636
O3 C5 #10 H5 6 1 5 0 107.874 108.577 -0.703 0.009 0.781
C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.881 0.851
C5 C6 #11 H61 1 1 5 0 114.546 110.549 3.997 0.217 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 0 113.138 110.549 2.589 0.092 0.636
C7 C6 #11 H62 1 1 5 0 108.987 110.549 -1.562 0.034 0.636
H61 C6 #11 H62 5 1 5 0 107.806 108.836 -1.030 0.012 0.516
C6 C7 #12 C8 1 1 1 0 101.668 109.608 -7.940 1.241 0.851
C6 C7 #12 H71 1 1 5 0 109.836 110.549 -0.713 0.007 0.636
C6 C7 #12 H72 1 1 5 0 113.631 110.549 3.082 0.130 0.636
C8 C7 #12 H71 1 1 5 0 110.173 110.549 -0.376 0.002 0.636
C8 C7 #12 H72 1 1 5 0 113.008 110.549 2.459 0.083 0.636
H71 C7 #12 H72 5 1 5 0 108.390 108.836 -0.446 0.002 0.516
C7 C8 #13 O3 1 1 6 0 106.251 108.133 -1.882 0.078 0.992
C7 C8 #13 H81 1 1 5 0 112.703 110.549 2.154 0.064 0.636
C7 C8 #13 H82 1 1 5 0 111.359 110.549 0.810 0.009 0.636
O3 C8 #13 H81 6 1 5 0 109.701 108.577 1.124 0.021 0.781
O3 C8 #13 H82 6 1 5 0 107.988 108.577 -0.589 0.006 0.781
H81 C8 #13 H82 5 1 5 0 108.712 108.836 -0.124 0.000 0.516
C5 O3 #14 C8 1 6 1 0 108.498 106.926 1.572 0.064 1.197
TOTAL ANGLE STRAIN ENERGY = 8.3293
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 121.384 0.681 0.024 0.012 0.300
C4 N1 #1 C1 2 10 3 0 121.384 0.681 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 0 121.872 2.956 0.023 0.051 0.300
C5 N1 #1 C4 1 10 2 0 121.872 2.956 0.027 0.060 0.300
N1 C1 #2 O1 10 3 7 0 124.010 -3.142 0.024 -0.067 0.353
O1 C1 #2 N1 7 3 10 0 124.010 -3.142 0.007 -0.041 0.771
N1 C1 #2 N2 10 3 10 0 115.814 0.891 0.024 0.056 1.050
N2 C1 #2 N1 10 3 10 0 115.814 0.891 0.004 0.009 1.050
O1 C1 #2 N2 7 3 10 0 120.173 -6.979 0.007 -0.092 0.771
N2 C1 #2 O1 10 3 7 0 120.173 -6.979 0.004 -0.024 0.353
C1 N2 #4 C2 3 10 3 0 126.374 6.100 0.004 -0.013 -0.219
C2 N2 #4 C1 3 10 3 0 126.374 6.100 0.001 -0.005 -0.219
C1 N2 #4 H2 3 10 28 0 116.664 -3.613 0.004 -0.005 0.137
H2 N2 #4 C1 28 10 3 0 116.664 -3.613 -0.007 0.004 0.066
C2 N2 #4 H2 3 10 28 0 116.926 -3.351 0.001 -0.002 0.137
H2 N2 #4 C2 28 10 3 0 116.926 -3.351 -0.007 0.004 0.066
N2 C2 #5 O2 10 3 7 0 122.341 -4.811 0.001 -0.006 0.353
O2 C2 #5 N2 7 3 10 0 122.341 -4.811 0.003 -0.032 0.771
N2 C2 #5 C3 10 3 2 1 114.792 3.071 0.001 0.006 0.600
C3 C2 #5 N2 2 3 10 1 114.792 3.071 0.006 0.014 0.298
O2 C2 #5 C3 7 3 2 1 122.866 0.243 0.003 0.002 0.794
C3 C2 #5 O2 2 3 7 1 122.866 0.243 0.006 0.001 0.214
C2 C3 #7 F1 3 2 11 1 117.708 4.832 0.006 0.022 0.300
F1 C3 #7 C2 11 2 3 1 117.708 4.832 -0.005 -0.017 0.300
C2 C3 #7 C4 3 2 2 2 119.821 8.524 0.006 0.014 0.112
C4 C3 #7 C2 2 2 3 2 119.821 8.524 -0.001 -0.002 0.155
F1 C3 #7 C4 11 2 2 0 122.470 3.370 -0.005 -0.012 0.300
C4 C3 #7 F1 2 2 11 0 122.470 3.370 -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 0 118.195 3.336 0.023 0.057 0.300
H4 C4 #9 N1 5 2 10 0 118.195 3.336 0.002 0.001 0.100
C3 C4 #9 H4 2 2 5 0 120.019 -0.985 -0.001 0.000 0.207
H4 C4 #9 C3 5 2 2 0 120.019 -0.985 0.002 -0.001 0.157
N1 C5 #10 C6 10 1 1 0 112.888 2.928 0.027 0.067 0.338
C6 C5 #10 N1 1 1 10 0 112.888 2.928 0.019 0.027 0.187
N1 C5 #10 O3 10 1 6 0 110.618 2.050 0.027 0.041 0.300
O3 C5 #10 N1 6 1 10 0 110.618 2.050 0.022 0.035 0.300
N1 C5 #10 H5 10 1 5 0 108.196 0.550 0.027 0.010 0.261
H5 C5 #10 N1 5 1 10 0 108.196 0.550 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 0 110.299 -0.250 0.019 -0.003 0.227
H5 C5 #10 C6 5 1 1 0 110.299 -0.250 0.003 0.000 0.070
O3 C5 #10 H5 6 1 5 0 107.874 -0.703 0.022 -0.017 0.436
H5 C5 #10 O3 5 1 6 0 107.874 -0.703 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 0 114.546 3.997 0.019 0.044 0.227
H61 C6 #11 C5 5 1 1 0 114.546 3.997 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 0 113.138 2.589 0.000 0.001 0.227
H61 C6 #11 C7 5 1 1 0 113.138 2.589 0.001 0.000 0.070
C7 C6 #11 H62 1 1 5 0 108.987 -1.562 0.000 0.000 0.227
H62 C6 #11 C7 5 1 1 0 108.987 -1.562 0.004 -0.001 0.070
H61 C6 #11 H62 5 1 5 0 107.806 -1.030 0.001 0.000 0.115
H62 C6 #11 H61 5 1 5 0 107.806 -1.030 0.004 -0.001 0.115
C6 C7 #12 C8 1 1 1 0 101.668 -7.940 0.000 -0.002 0.206
C8 C7 #12 C6 1 1 1 0 101.668 -7.940 0.002 -0.010 0.206
C6 C7 #12 H71 1 1 5 0 109.836 -0.713 0.000 0.000 0.227
H71 C7 #12 C6 5 1 1 0 109.836 -0.713 0.003 0.000 0.070
C6 C7 #12 H72 1 1 5 0 113.631 3.082 0.000 0.001 0.227
H72 C7 #12 C6 5 1 1 0 113.631 3.082 0.000 0.000 0.070
C8 C7 #12 H71 1 1 5 0 110.173 -0.376 0.002 -0.001 0.227
H71 C7 #12 C8 5 1 1 0 110.173 -0.376 0.003 0.000 0.070
C8 C7 #12 H72 1 1 5 0 113.008 2.459 0.002 0.003 0.227
H72 C7 #12 C8 5 1 1 0 113.008 2.459 0.000 0.000 0.070
H71 C7 #12 H72 5 1 5 0 108.390 -0.446 0.003 0.000 0.115
H72 C7 #12 H71 5 1 5 0 108.390 -0.446 0.000 0.000 0.115
C7 C8 #13 O3 1 1 6 0 106.251 -1.882 0.002 -0.002 0.173
O3 C8 #13 C7 6 1 1 0 106.251 -1.882 0.015 -0.030 0.417
C7 C8 #13 H81 1 1 5 0 112.703 2.154 0.002 0.003 0.227
H81 C8 #13 C7 5 1 1 0 112.703 2.154 0.000 0.000 0.070
C7 C8 #13 H82 1 1 5 0 111.359 0.810 0.002 0.001 0.227
H82 C8 #13 C7 5 1 1 0 111.359 0.810 0.002 0.000 0.070
O3 C8 #13 H81 6 1 5 0 109.701 1.124 0.015 0.019 0.436
H81 C8 #13 O3 5 1 6 0 109.701 1.124 0.000 0.000 0.013
O3 C8 #13 H82 6 1 5 0 107.988 -0.589 0.015 -0.010 0.436
H82 C8 #13 O3 5 1 6 0 107.988 -0.589 0.002 0.000 0.013
H81 C8 #13 H82 5 1 5 0 108.712 -0.124 0.000 0.000 0.115
H82 C8 #13 H81 5 1 5 0 108.712 -0.124 0.002 0.000 0.115
C5 O3 #14 C8 1 6 1 0 108.498 1.572 0.022 0.027 0.309
C8 O3 #14 C5 1 6 1 0 108.498 1.572 0.015 0.018 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0633
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -0.544 0.001 0.113
N1 C1 N2 O1 #3 10 3 10 7 0.501 0.001 0.113
O1 C1 N2 N1 #1 7 3 10 10 -0.521 0.001 0.113
C1 N2 C2 H2 #15 3 10 3 28 2.041 -0.003 -0.030
C1 N2 H2 C2 #5 3 10 28 3 -1.839 -0.002 -0.030
C2 N2 H2 C1 #2 3 10 28 3 1.843 -0.002 -0.030
N2 C2 O2 C3 #7 10 3 7 2 -0.365 0.000 0.116
N2 C2 C3 O2 #6 10 3 2 7 0.339 0.000 0.116
O2 C2 C3 N2 #4 7 3 2 10 -0.367 0.000 0.116
C2 C3 F1 C4 #9 3 2 11 2 -0.293 0.000 0.020
C2 C3 C4 F1 #8 3 2 2 11 0.299 0.000 0.020
F1 C3 C4 C2 #5 11 2 2 3 -0.307 0.000 0.020
N1 C4 C3 H4 #16 10 2 2 5 0.254 0.000 0.020
N1 C4 H4 C3 #7 10 2 5 2 -0.245 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 -2.089 0.008 0.000 6.000 0.000
N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.805 0.000 0.000 3.495 1.291
N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.222 0.000 0.000 12.000 0.000
N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.868 0.000 0.000 12.000 0.000
N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.450 0.214 0.000 0.000 0.300
N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.757 0.271 0.000 0.000 0.427
N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.837 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 -0.810 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 -78.486 0.256 -1.027 0.694 0.948
C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.829 0.210 0.000 0.000 1.000
C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.869 -1.148 -2.099 1.363 0.021
C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.061 -0.001 0.776 -0.585 -0.145
C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.538 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 -0.384 0.981 1.435 4.975 -0.454
N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.629 0.005 0.000 6.000 0.000
N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.722 0.000 0.000 6.000 0.000
N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.816 0.000 0.000 2.500 0.000
N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.521 0.475 0.095 1.583 0.380
C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.929 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 -0.588 0.000 0.000 2.500 0.000
O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.075 0.001 0.362 1.978 0.000
C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.249 0.001 -0.287 7.142 0.120
C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.805 0.003 0.000 6.000 0.000
F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.425 0.001 0.000 12.000 0.000
C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.598 0.222 0.000 0.000 0.300
C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.088 0.224 0.000 0.000 0.300
C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.048 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 -34.992 0.369 0.144 -0.547 1.126
C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.677 -0.175 0.639 -0.630 0.264
C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.727 0.014 0.639 -0.630 0.264
C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.650 -0.391 0.000 0.243 -0.596
C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.749 0.543 0.571 0.319 0.570
C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.922 0.959 0.571 0.319 0.570
C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.271 -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 0 155.783 0.015 0.639 -0.630 0.264
C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.737 -0.175 0.639 -0.630 0.264
C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.377 0.036 0.000 0.000 0.054
C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.381 0.013 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.133 0.012 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.952 -0.173 0.639 -0.630 0.264
C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.867 0.953 0.571 0.319 0.570
O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.584 0.435 -0.654 1.072 0.279
O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.335 0.913 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.812 0.740 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.777 0.213 -0.654 1.072 0.279
H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.412 -1.034 0.284 -1.386 0.314
H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.669 0.230 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.465 -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 -162.379 -0.058 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.783 -0.269 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.360 -0.223 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.840 -0.062 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.051 -1.104 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.429 -0.257 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.4847
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 2.797 2.104 3.376 -1.272 -25.266 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 3.827 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 27.524 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 -26.037 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 -1.293 2.048 3.936 0.063
H2 #15 O1 #3 2.448 -0.019 0.018 -0.038 -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 3.424 -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 1.702 -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 3.254 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.27498
Bond Stretching 2.67257
Angle Bending 9.34419
Out-of-Plane Bending 0.30285
Stretch-Bend 1.30560
Bond Torsion
Rotatable Bonds 9.63346
Ring Bonds 0.25425
Total Torsion 9.88771
Nonbonded
vdW Repulsion 52.60232
vdW Attraction -24.82255
Net vdW 27.77977
Electrostatic -18.01772
RMS gradient = 2.37E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.234 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 1.403 1.374 0.029 0.329 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 0.332 5.573
C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.469 4.705
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.263 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 = 2.6726
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 118.905 119.977 -1.072 0.017 0.669
C2 C1 #1 C7 37 37 3 1 123.862 114.475 9.387 1.440 0.798
C6 C1 #1 C7 37 37 3 1 117.225 114.475 2.750 0.130 0.798
C1 C2 #2 C3 37 37 37 0 121.627 119.977 1.650 0.039 0.669
C1 C2 #2 N1 37 37 45 0 120.687 112.337 8.350 1.603 1.114
C3 C2 #2 N1 37 37 45 0 117.598 112.337 5.261 0.651 1.114
C2 C3 #3 C4 37 37 37 0 118.614 119.977 -1.363 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 0 121.188 120.571 0.617 0.005 0.563
C3 C4 #4 C5 37 37 37 0 120.627 119.977 0.650 0.006 0.669
C3 C4 #4 N2 37 37 45 0 119.710 112.337 7.373 1.259 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 0 119.812 119.977 -0.165 0.000 0.669
C4 C5 #5 H51 37 37 5 0 121.226 120.571 0.655 0.005 0.563
C6 C5 #5 H51 37 37 5 0 118.962 120.571 -1.609 0.032 0.563
C1 C6 #6 C5 37 37 37 0 120.394 119.977 0.417 0.003 0.669
C1 C6 #6 H61 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C5 C6 #6 H61 37 37 5 0 119.470 120.571 -1.101 0.015 0.563
C1 C7 #7 O1 37 3 6 1 111.266 102.881 8.385 1.172 0.808
C1 C7 #7 O2 37 3 7 1 125.634 119.968 5.666 0.496 0.734
O1 C7 #7 O2 6 3 7 0 122.873 124.425 -1.552 0.062 1.155
C7 O1 #8 H1 3 6 24 0 105.103 111.948 -6.845 0.627 0.583
C2 N1 #10 O3 37 45 32 0 116.876 117.857 -0.981 0.028 1.298
C2 N1 #10 O4 37 45 32 0 117.002 117.857 -0.855 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 0 117.455 117.857 -0.402 0.005 1.298
C4 N2 #13 O6 37 45 32 0 117.628 117.857 -0.229 0.001 1.298
O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467
TOTAL ANGLE STRAIN ENERGY = 9.3442
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 118.905 -1.072 0.025 0.027 -0.411
C6 C1 #1 C2 37 37 37 0 118.905 -1.072 0.029 0.032 -0.411
C2 C1 #1 C7 37 37 3 1 123.862 9.387 0.025 0.127 0.217
C7 C1 #1 C2 3 37 37 1 123.862 9.387 0.017 0.073 0.179
C6 C1 #1 C7 37 37 3 1 117.225 2.750 0.029 0.044 0.217
C7 C1 #1 C6 3 37 37 1 117.225 2.750 0.017 0.021 0.179
C1 C2 #2 C3 37 37 37 0 121.627 1.650 0.025 -0.042 -0.411
C3 C2 #2 C1 37 37 37 0 121.627 1.650 0.029 -0.050 -0.411
C1 C2 #2 N1 37 37 45 0 120.687 8.350 0.025 0.156 0.300
N1 C2 #2 C1 45 37 37 0 120.687 8.350 0.019 0.119 0.300
C3 C2 #2 N1 37 37 45 0 117.598 5.261 0.029 0.117 0.300
N1 C2 #2 C3 45 37 37 0 117.598 5.261 0.019 0.075 0.300
C2 C3 #3 C4 37 37 37 0 118.614 -1.363 0.029 0.042 -0.411
C4 C3 #3 C2 37 37 37 0 118.614 -1.363 0.027 0.037 -0.411
C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.029 -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 0 121.188 0.617 0.027 0.010 0.250
H31 C3 #3 C4 5 37 37 0 121.188 0.617 0.006 0.002 0.279
C3 C4 #4 C5 37 37 37 0 120.627 0.650 0.027 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.627 0.650 0.030 -0.020 -0.411
C3 C4 #4 N2 37 37 45 0 119.710 7.373 0.027 0.147 0.300
N2 C4 #4 C3 45 37 37 0 119.710 7.373 0.039 0.215 0.300
C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.164 0.300
N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.213 0.300
C4 C5 #5 C6 37 37 37 0 119.812 -0.165 0.030 0.005 -0.411
C6 C5 #5 C4 37 37 37 0 119.812 -0.165 0.026 0.004 -0.411
C4 C5 #5 H51 37 37 5 0 121.226 0.655 0.030 0.012 0.250
H51 C5 #5 C4 5 37 37 0 121.226 0.655 0.006 0.003 0.279
C6 C5 #5 H51 37 37 5 0 118.962 -1.609 0.026 -0.027 0.250
H51 C5 #5 C6 5 37 37 0 118.962 -1.609 0.006 -0.007 0.279
C1 C6 #6 C5 37 37 37 0 120.394 0.417 0.029 -0.013 -0.411
C5 C6 #6 C1 37 37 37 0 120.394 0.417 0.026 -0.011 -0.411
C1 C6 #6 H61 37 37 5 0 120.134 -0.437 0.029 -0.008 0.250
H61 C6 #6 C1 5 37 37 0 120.134 -0.437 0.007 -0.002 0.279
C5 C6 #6 H61 37 37 5 0 119.470 -1.101 0.026 -0.018 0.250
H61 C6 #6 C5 5 37 37 0 119.470 -1.101 0.007 -0.005 0.279
C1 C7 #7 O1 37 3 6 2 111.266 8.385 0.017 0.064 0.175
O1 C7 #7 C1 6 3 37 2 111.266 8.385 -0.015 -0.108 0.350
C1 C7 #7 O2 37 3 7 2 125.634 5.666 0.017 0.002 0.007
O2 C7 #7 C1 7 3 37 2 125.634 5.666 -0.008 -0.077 0.707
O1 C7 #7 O2 6 3 7 0 122.873 -1.552 -0.015 0.028 0.494
O2 C7 #7 O1 7 3 6 0 122.873 -1.552 -0.008 0.017 0.578
C7 O1 #8 H1 3 6 24 0 105.103 -6.845 -0.015 0.054 0.215
H1 O1 #8 C7 24 6 3 0 105.103 -6.845 0.002 -0.002 0.064
C2 N1 #10 O3 37 45 32 0 116.876 -0.981 0.019 -0.014 0.300
O3 N1 #10 C2 32 45 37 0 116.876 -0.981 0.004 -0.003 0.300
C2 N1 #10 O4 37 45 32 0 117.002 -0.855 0.019 -0.012 0.300
O4 N1 #10 C2 32 45 37 0 117.002 -0.855 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 0 117.455 -0.402 0.039 -0.012 0.300
O5 N2 #13 C4 32 45 37 0 117.455 -0.402 0.005 -0.001 0.300
C4 N2 #13 O6 37 45 32 0 117.628 -0.229 0.039 -0.007 0.300
O6 N2 #13 C4 32 45 37 0 117.628 -0.229 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 = 1.3056
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -0.865 0.000 0.027
C2 C1 C7 C6 #6 37 37 3 37 0.911 0.000 0.027
C6 C1 C7 C2 #2 37 37 3 37 -0.851 0.000 0.027
C1 C2 C3 N1 #10 37 37 37 45 -3.016 0.007 0.035
C1 C2 N1 C3 #3 37 37 45 37 2.987 0.007 0.035
C3 C2 N1 C1 #1 37 37 45 37 -2.898 0.006 0.035
C2 C3 C4 H31 #17 37 37 37 5 -0.664 0.000 0.015
C2 C3 H31 C4 #4 37 37 5 37 0.675 0.000 0.015
C4 C3 H31 C2 #2 37 37 5 37 -0.682 0.000 0.015
C3 C4 C5 N2 #13 37 37 37 45 -0.546 0.000 0.035
C3 C4 N2 C5 #5 37 37 45 37 0.541 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 0.081 0.000 0.015
C4 C5 H51 C6 #6 37 37 5 37 -0.082 0.000 0.015
C6 C5 H51 C4 #4 37 37 5 37 0.081 0.000 0.015
C1 C6 C5 H61 #19 37 37 37 5 -0.560 0.000 0.015
C1 C6 H61 C5 #5 37 37 5 37 0.558 0.000 0.015
C5 C6 H61 C1 #1 37 37 5 37 -0.554 0.000 0.015
C1 C7 O1 O2 #9 37 3 6 7 4.369 0.053 0.127
C1 C7 O2 O1 #8 37 3 7 6 -5.011 0.070 0.127
O1 C7 O2 C1 #1 6 3 7 37 4.849 0.065 0.127
C2 N1 O3 O4 #12 37 45 32 32 -2.936 0.028 0.150
C2 N1 O4 O3 #11 37 45 32 32 2.939 0.028 0.150
O3 N1 O4 C2 #2 32 45 32 37 -3.239 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 = 0.3029
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
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 -179.991 0.000 0.000 7.000 0.000
C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.680 1.127 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 -0.276 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 -179.243 0.001 0.000 7.000 0.000
C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.651 0.740 0.000 1.743 0.000
C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.727 0.752 0.000 2.256 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.391 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.762 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.669 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.289 0.016 0.000 7.000 0.000
C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.690 1.228 0.000 1.800 0.000
C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.014 1.322 0.000 1.800 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.637 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 -175.819 0.037 0.000 7.000 0.000
C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.633 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 -177.624 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 -36.298 0.791 0.000 2.256 0.000
C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.992 0.000 0.000 7.000 0.000
C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.219 0.082 0.000 7.000 0.000
C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.729 0.006 0.000 7.000 0.000
O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.567 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 0.539 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 0.274 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.8877
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.396 27.780 52.602 -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 5.579 -1.797 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 5.488 -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 3.601 -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 1.843 -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 47.514 4.006 0.070
N1 #10 O1 #8 2.777 1.616 2.709 -1.093 -69.243 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 2.460 -1.003 6.632 3.955 0.064
O3 #11 C4 #4 4.228 -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 2.932 1.167 2.061 -0.894 -3.744 3.955 0.064
O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.704 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 3.943 -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 5.346 3.955 0.064
O6 #15 C5 #5 2.742 2.519 3.887 -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 41.236 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 2.727 0.164 0.435 -0.271 -9.326 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 0.897 -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 12.242 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 0.413 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 148.41423
Bond Stretching 2.99966
Angle Bending 2.45261
Out-of-Plane Bending 0.00899
Stretch-Bend 0.74536
Bond Torsion
Rotatable Bonds 3.57457
Ring Bonds 0.08920
Total Torsion 3.66377
Nonbonded
vdW Repulsion 46.92028
vdW Attraction -21.31238
Net vdW 25.60790
Electrostatic 112.93595
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.060 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 0.238 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 0.300 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 = 2.9997
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 121.021 118.713 2.308 0.075 0.650
C5 N1 #1 H1 37 58 36 0 116.299 118.713 -2.414 0.084 0.650
N1 C1 #2 C2 58 37 37 0 118.582 120.052 -1.470 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 1 124.454 122.227 2.227 0.092 0.864
C1 C2 #3 C3 37 37 37 0 119.680 119.977 -0.297 0.001 0.669
C1 C2 #3 H2 37 37 5 0 122.096 120.571 1.525 0.028 0.563
C3 C2 #3 H2 37 37 5 0 118.190 120.571 -2.381 0.071 0.563
C2 C3 #4 C4 37 37 37 0 119.745 119.977 -0.232 0.001 0.669
C2 C3 #4 H3 37 37 5 0 120.522 120.571 -0.049 0.000 0.563
C4 C3 #4 H3 37 37 5 0 119.728 120.571 -0.843 0.009 0.563
C3 C4 #5 C5 37 37 37 0 119.174 119.977 -0.803 0.010 0.669
C3 C4 #5 H4 37 37 5 0 120.333 120.571 -0.238 0.001 0.563
C5 C4 #5 H4 37 37 5 0 120.491 120.571 -0.080 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 0 117.146 113.316 3.830 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 0 122.677 122.710 -0.033 0.000 0.996
C6 N2 #7 H6 37 58 36 0 121.019 118.713 2.306 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 0 118.582 120.052 -1.470 0.049 1.014
C6 C7 #9 C8 37 37 37 0 119.681 119.977 -0.296 0.001 0.669
C6 C7 #9 H7 37 37 5 0 122.100 120.571 1.529 0.029 0.563
C8 C7 #9 H7 37 37 5 0 118.186 120.571 -2.385 0.071 0.563
C7 C8 #10 C9 37 37 37 0 119.743 119.977 -0.234 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 0 119.730 120.571 -0.841 0.009 0.563
C8 C9 #11 C10 37 37 37 0 119.175 119.977 -0.802 0.009 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 0 120.490 120.571 -0.081 0.000 0.563
N2 C10 #12 C9 58 37 37 0 120.142 120.052 0.090 0.000 1.014
N2 C10 #12 H10 58 37 5 0 117.146 113.316 3.830 0.219 0.699
C9 C10 #12 H10 37 37 5 0 122.712 120.571 2.141 0.056 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 121.021 2.308 0.030 0.052 0.300
H1 N1 #1 C1 36 58 37 0 121.021 2.308 0.004 0.003 0.100
C5 N1 #1 H1 37 58 36 0 116.299 -2.414 0.022 -0.039 0.300
H1 N1 #1 C5 36 58 37 0 116.299 -2.414 0.004 -0.003 0.100
N1 C1 #2 C2 58 37 37 0 118.582 -1.470 0.030 -0.033 0.300
C2 C1 #2 N1 37 37 58 0 118.582 -1.470 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 1 124.454 2.227 0.028 0.047 0.300
C6 C1 #2 C2 37 37 37 1 124.454 2.227 0.031 0.052 0.300
C1 C2 #3 C3 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411
C3 C2 #3 C1 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411
C1 C2 #3 H2 37 37 5 0 122.096 1.525 0.028 0.027 0.250
H2 C2 #3 C1 5 37 37 0 122.096 1.525 0.005 0.006 0.279
C3 C2 #3 H2 37 37 5 0 118.190 -2.381 0.019 -0.028 0.250
H2 C2 #3 C3 5 37 37 0 118.190 -2.381 0.005 -0.009 0.279
C2 C3 #4 C4 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411
C4 C3 #4 C2 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411
C2 C3 #4 H3 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250
H3 C3 #4 C2 5 37 37 0 120.522 -0.049 0.008 0.000 0.279
C4 C3 #4 H3 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250
H3 C3 #4 C4 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279
C3 C4 #5 C5 37 37 37 0 119.174 -0.803 0.015 0.012 -0.411
C5 C4 #5 C3 37 37 37 0 119.174 -0.803 0.012 0.010 -0.411
C3 C4 #5 H4 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250
H4 C4 #5 C3 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279
C5 C4 #5 H4 37 37 5 0 120.491 -0.080 0.012 -0.001 0.250
H4 C4 #5 C5 5 37 37 0 120.491 -0.080 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 0 117.146 3.830 0.022 0.062 0.300
H5 C5 #6 N1 5 37 58 0 117.146 3.830 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 0 122.677 -0.033 0.030 -0.001 0.300
C10 N2 #7 C6 37 58 37 0 122.677 -0.033 0.022 -0.001 0.300
C6 N2 #7 H6 37 58 36 0 121.019 2.306 0.030 0.052 0.300
H6 N2 #7 C6 36 58 37 0 121.019 2.306 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 0 118.582 -1.470 0.030 -0.033 0.300
C7 C6 #8 N2 37 37 58 0 118.582 -1.470 0.028 -0.031 0.300
C6 C7 #9 C8 37 37 37 0 119.681 -0.296 0.028 0.009 -0.411
C8 C7 #9 C6 37 37 37 0 119.681 -0.296 0.019 0.006 -0.411
C6 C7 #9 H7 37 37 5 0 122.100 1.529 0.028 0.027 0.250
H7 C7 #9 C6 5 37 37 0 122.100 1.529 0.005 0.006 0.279
C8 C7 #9 H7 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250
H7 C7 #9 C8 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279
C7 C8 #10 C9 37 37 37 0 119.743 -0.234 0.019 0.005 -0.411
C9 C8 #10 C7 37 37 37 0 119.743 -0.234 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 0 119.730 -0.841 0.015 -0.008 0.250
H8 C8 #10 C9 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279
C8 C9 #11 C10 37 37 37 0 119.175 -0.802 0.015 0.012 -0.411
C10 C9 #11 C8 37 37 37 0 119.175 -0.802 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 0 120.490 -0.081 0.012 -0.001 0.250
H9 C9 #11 C10 5 37 37 0 120.490 -0.081 0.006 0.000 0.279
N2 C10 #12 C9 58 37 37 0 120.142 0.090 0.022 0.001 0.300
C9 C10 #12 N2 37 37 58 0 120.142 0.090 0.012 0.001 0.300
N2 C10 #12 H10 58 37 5 0 117.146 3.830 0.022 0.062 0.300
H10 C10 #12 N2 5 37 58 0 117.146 3.830 0.003 0.003 0.100
C9 C10 #12 H10 37 37 5 0 122.712 2.141 0.012 0.017 0.250
H10 C10 #12 C9 5 37 37 0 122.712 2.141 0.003 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7454
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 0.480 0.000 0.025
C1 N1 H1 C5 #6 37 58 36 37 -0.472 0.000 0.025
C5 N1 H1 C1 #2 37 58 36 37 0.451 0.000 0.025
N1 C1 C2 C6 #8 58 37 37 37 0.263 0.000 0.035
N1 C1 C6 C2 #3 58 37 37 37 -0.260 0.000 0.035
C2 C1 C6 N1 #1 37 37 37 58 0.281 0.000 0.035
C1 C2 C3 H2 #14 37 37 37 5 1.825 0.001 0.015
C1 C2 H2 C3 #4 37 37 5 37 -1.872 0.001 0.015
C3 C2 H2 C1 #2 37 37 5 37 1.799 0.001 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.691 0.000 0.015
C2 C3 H3 C4 #5 37 37 5 37 -0.696 0.000 0.015
C4 C3 H3 C2 #3 37 37 5 37 0.690 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.421 0.000 0.015
C3 C4 H4 C5 #6 37 37 5 37 -0.426 0.000 0.015
C5 C4 H4 C3 #4 37 37 5 37 0.427 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 0.483 0.000 0.025
C6 N2 H6 C10 #12 37 58 36 37 -0.474 0.000 0.025
C10 N2 H6 C6 #8 37 58 36 37 0.453 0.000 0.025
C1 C6 N2 C7 #9 37 37 58 37 0.263 0.000 0.035
C1 C6 C7 N2 #7 37 37 37 58 -0.284 0.000 0.035
N2 C6 C7 C1 #2 58 37 37 37 0.267 0.000 0.035
C6 C7 C8 H7 #19 37 37 37 5 1.823 0.001 0.015
C6 C7 H7 C8 #10 37 37 5 37 -1.869 0.001 0.015
C8 C7 H7 C6 #8 37 37 5 37 1.797 0.001 0.015
C7 C8 C9 H8 #20 37 37 37 5 0.693 0.000 0.015
C7 C8 H8 C9 #11 37 37 5 37 -0.698 0.000 0.015
C9 C8 H8 C7 #9 37 37 5 37 0.693 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.421 0.000 0.015
C8 C9 H9 C10 #12 37 37 5 37 -0.426 0.000 0.015
C10 C9 H9 C8 #10 37 37 5 37 0.427 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 0.334 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.512 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 41.949 0.894 0.000 2.000 0.000
N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.287 0.000 0.000 7.000 0.000
N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.080 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.968 0.000 0.000 6.000 0.000
C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.131 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 -179.936 0.000 0.000 6.000 0.000
C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.628 0.001 0.000 6.000 0.000
C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.167 0.010 0.000 7.000 0.000
C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.232 0.000 0.000 6.000 0.000
C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.671 0.000 0.000 6.000 0.000
C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.945 0.894 0.000 2.000 0.000
C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.736 0.905 0.000 2.000 0.000
C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.178 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.689 0.000 0.000 7.000 0.000
C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.764 0.000 0.000 7.000 0.000
C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.798 0.010 0.000 7.000 0.000
C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.384 0.001 0.000 6.000 0.000
C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.936 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 0.339 0.000 0.000 7.000 0.000
N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.510 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 0 179.798 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 2.169 0.010 0.000 7.000 0.000
C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.079 0.000 0.000 6.000 0.000
C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.974 0.000 0.000 6.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.135 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 -0.235 0.000 0.000 6.000 0.000
C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.672 0.000 0.000 6.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.176 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.688 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.769 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.797 0.010 0.000 7.000 0.000
C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.383 0.001 0.000 6.000 0.000
C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000
H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.567 0.001 0.000 6.000 0.000
H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.400 0.004 0.000 7.000 0.000
H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.485 0.001 0.000 7.000 0.000
H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.253 0.000 0.000 7.000 0.000
H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.565 0.001 0.000 6.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.399 0.004 0.000 7.000 0.000
H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.486 0.001 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 = 3.6638
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 3.575
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 -5.079 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 4.063 -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 -5.079 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 -0.330 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 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025
H7 #19 N2 #7 3.373 -0.033 0.038 -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 3.844 -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 4.591 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 0.192 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.11954
Bond Stretching 3.00239
Angle Bending 5.17071
Out-of-Plane Bending 0.00000
Stretch-Bend -0.56376
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 43.09754
vdW Attraction -24.03303
Net vdW 19.06451
Electrostatic 38.44569
RMS gradient = 1.76E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.440 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 0.227 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 0.235 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 0.393 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 0.563 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 0.041 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 = 3.0024
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 121.907 122.881 -0.974 0.014 0.679
C2 C1 #1 S1 37 63 44 0 129.138 133.930 -4.792 0.397 0.764
C6 C1 #1 S1 64 63 44 0 108.955 108.480 0.475 0.004 0.853
C1 C2 #2 C3 63 37 37 0 118.241 111.243 6.998 0.488 0.478
C1 C2 #2 H1 63 37 5 0 120.943 121.238 -0.295 0.001 0.702
C3 C2 #2 H1 37 37 5 0 120.816 120.571 0.245 0.001 0.563
C2 C3 #3 C4 37 37 37 0 120.863 119.977 0.886 0.011 0.669
C2 C3 #3 H2 37 37 5 0 119.446 120.571 -1.125 0.016 0.563
C4 C3 #3 H2 37 37 5 0 119.691 120.571 -0.880 0.010 0.563
C3 C4 #4 C5 37 37 37 0 120.436 119.977 0.459 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 0 119.611 120.571 -0.960 0.011 0.563
C4 C5 #5 C6 37 37 64 0 119.848 112.567 7.281 0.467 0.423
C4 C5 #5 H4 37 37 5 0 120.615 120.571 0.044 0.000 0.563
C6 C5 #5 H4 64 37 5 0 119.537 121.446 -1.909 0.042 0.523
C1 C6 #6 C5 63 64 37 0 118.705 117.966 0.739 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 0 125.861 130.337 -4.476 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 1 123.438 120.834 2.604 0.160 1.095
S1 C7 #8 N2 44 63 39 1 119.959 114.126 5.833 0.819 1.144
C1 S1 #9 C7 63 44 63 0 89.778 88.495 1.283 0.070 1.962
C7 N2 #10 C8 63 39 63 1 129.165 128.078 1.087 0.023 0.887
C7 N2 #10 N3 63 39 65 1 119.800 117.990 1.810 0.081 1.146
C8 N2 #10 N3 63 39 65 0 111.035 112.087 -1.052 0.031 1.284
N2 C8 #11 C9 39 63 64 0 106.482 107.255 -0.773 0.011 0.813
N2 C8 #11 C12 39 63 1 0 123.749 121.832 1.917 0.074 0.935
C9 C8 #11 C12 64 63 1 0 129.770 131.378 -1.608 0.042 0.737
C8 C9 #12 C10 63 64 64 0 105.365 108.239 -2.874 0.160 0.866
C8 C9 #12 H5 63 64 5 0 126.784 126.170 0.614 0.004 0.501
C10 C9 #12 H5 64 64 5 0 127.851 127.405 0.446 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 0 128.089 128.061 0.028 0.000 0.766
N3 C10 #13 C11 65 64 1 0 120.108 120.640 -0.532 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 0 110.532 110.457 0.075 0.000 0.622
C10 C11 #15 H7 64 1 5 0 110.536 110.457 0.079 0.000 0.622
C10 C11 #15 H8 64 1 5 0 111.145 110.457 0.688 0.006 0.622
H6 C11 #15 H7 5 1 5 0 108.493 108.836 -0.343 0.001 0.516
H6 C11 #15 H8 5 1 5 0 108.015 108.836 -0.821 0.008 0.516
H7 C11 #15 H8 5 1 5 0 108.019 108.836 -0.817 0.008 0.516
C8 C12 #16 H9 63 1 5 0 110.987 110.467 0.520 0.004 0.621
C8 C12 #16 H10 63 1 5 0 110.636 110.467 0.169 0.000 0.621
C8 C12 #16 H11 63 1 5 0 110.987 110.467 0.520 0.004 0.621
H9 C12 #16 H10 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
H9 C12 #16 H11 5 1 5 0 109.176 108.836 0.340 0.001 0.516
H10 C12 #16 H11 5 1 5 0 107.459 108.836 -1.377 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1707
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 121.907 -0.974 0.033 0.004 -0.045
C6 C1 #1 C2 64 63 37 0 121.907 -0.974 0.020 -0.025 0.497
C2 C1 #1 S1 37 63 44 0 129.138 -4.792 0.033 -0.118 0.300
S1 C1 #1 C2 44 63 37 0 129.138 -4.792 0.005 -0.033 0.500
C6 C1 #1 S1 64 63 44 0 108.955 0.475 0.020 0.010 0.426
S1 C1 #1 C6 44 63 64 0 108.955 0.475 0.005 0.004 0.581
C1 C2 #2 C3 63 37 37 0 118.241 6.998 0.033 -0.124 -0.215
C3 C2 #2 C1 37 37 63 0 118.241 6.998 0.024 -0.074 -0.173
C1 C2 #2 H1 63 37 5 0 120.943 -0.295 0.033 -0.011 0.434
H1 C2 #2 C1 5 37 63 0 120.943 -0.295 0.002 0.000 0.216
C3 C2 #2 H1 37 37 5 0 120.816 0.245 0.024 0.004 0.250
H1 C2 #2 C3 5 37 37 0 120.816 0.245 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 120.863 0.886 0.024 -0.022 -0.411
C4 C3 #3 C2 37 37 37 0 120.863 0.886 0.017 -0.016 -0.411
C2 C3 #3 H2 37 37 5 0 119.446 -1.125 0.024 -0.017 0.250
H2 C3 #3 C2 5 37 37 0 119.446 -1.125 0.004 -0.003 0.279
C4 C3 #3 H2 37 37 5 0 119.691 -0.880 0.017 -0.010 0.250
H2 C3 #3 C4 5 37 37 0 119.691 -0.880 0.004 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.436 0.459 0.017 -0.008 -0.411
C5 C4 #4 C3 37 37 37 0 120.436 0.459 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 0 119.611 -0.960 0.025 -0.015 0.250
H3 C4 #4 C5 5 37 37 0 119.611 -0.960 0.004 -0.002 0.279
C4 C5 #5 C6 37 37 64 0 119.848 7.281 0.025 -0.104 -0.229
C6 C5 #5 C4 64 37 37 0 119.848 7.281 0.031 -0.129 -0.229
C4 C5 #5 H4 37 37 5 0 120.615 0.044 0.025 0.001 0.250
H4 C5 #5 C4 5 37 37 0 120.615 0.044 0.001 0.000 0.279
C6 C5 #5 H4 64 37 5 0 119.537 -1.909 0.031 -0.054 0.364
H4 C5 #5 C6 5 37 64 0 119.537 -1.909 0.001 -0.001 0.167
C1 C6 #6 C5 63 64 37 0 118.705 0.739 0.020 0.011 0.299
C5 C6 #6 C1 37 64 63 0 118.705 0.739 0.031 0.003 0.059
C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.033 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 0 125.861 -4.476 0.031 -0.104 0.300
N1 C6 #6 C5 66 64 37 0 125.861 -4.476 0.016 -0.056 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 1 123.438 2.604 0.004 0.007 0.300
N2 C7 #8 N1 39 63 66 1 123.438 2.604 0.037 0.073 0.300
S1 C7 #8 N2 44 63 39 1 119.959 5.833 -0.011 -0.083 0.500
N2 C7 #8 S1 39 63 44 1 119.959 5.833 0.037 0.163 0.300
C1 S1 #9 C7 63 44 63 0 89.778 1.283 0.005 0.010 0.591
C7 S1 #9 C1 63 44 63 0 89.778 1.283 -0.011 -0.021 0.591
C7 N2 #10 C8 63 39 63 1 129.165 1.087 0.037 0.030 0.300
C8 N2 #10 C7 63 39 63 1 129.165 1.087 0.026 0.021 0.300
C7 N2 #10 N3 63 39 65 1 119.800 1.810 0.037 0.051 0.300
N3 N2 #10 C7 65 39 63 1 119.800 1.810 0.025 0.034 0.300
C8 N2 #10 N3 63 39 65 0 111.035 -1.052 0.026 -0.050 0.741
N3 N2 #10 C8 65 39 63 0 111.035 -1.052 0.025 -0.033 0.506
N2 C8 #11 C9 39 63 64 0 106.482 -0.773 0.026 -0.021 0.422
C9 C8 #11 N2 64 63 39 0 106.482 -0.773 0.001 -0.001 0.409
N2 C8 #11 C12 39 63 1 0 123.749 1.917 0.026 0.037 0.300
C12 C8 #11 N2 1 63 39 0 123.749 1.917 0.013 0.019 0.300
C9 C8 #11 C12 64 63 1 0 129.770 -1.608 0.001 -0.002 0.300
C12 C8 #11 C9 1 63 64 0 129.770 -1.608 0.013 -0.016 0.300
C8 C9 #12 C10 63 64 64 0 105.365 -2.874 0.001 -0.002 0.206
C10 C9 #12 C8 64 64 63 0 105.365 -2.874 -0.011 0.002 0.030
C8 C9 #12 H5 63 64 5 0 126.784 0.614 0.001 0.001 0.345
H5 C9 #12 C8 5 64 63 0 126.784 0.614 0.001 0.000 0.086
C10 C9 #12 H5 64 64 5 0 127.851 0.446 -0.011 -0.005 0.369
H5 C9 #12 C10 5 64 64 0 127.851 0.446 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 0 128.089 0.028 -0.011 0.000 0.300
C11 C10 #13 C9 1 64 64 0 128.089 0.028 0.014 0.000 0.300
N3 C10 #13 C11 65 64 1 0 120.108 -0.532 0.000 0.000 0.300
C11 C10 #13 N3 1 64 65 0 120.108 -0.532 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 0 110.532 0.075 0.014 0.001 0.300
H6 C11 #15 C10 5 1 64 0 110.532 0.075 0.002 0.000 0.100
C10 C11 #15 H7 64 1 5 0 110.536 0.079 0.014 0.001 0.300
H7 C11 #15 C10 5 1 64 0 110.536 0.079 0.002 0.000 0.100
C10 C11 #15 H8 64 1 5 0 111.145 0.688 0.014 0.007 0.300
H8 C11 #15 C10 5 1 64 0 111.145 0.688 0.002 0.000 0.100
H6 C11 #15 H7 5 1 5 0 108.493 -0.343 0.002 0.000 0.115
H7 C11 #15 H6 5 1 5 0 108.493 -0.343 0.002 0.000 0.115
H6 C11 #15 H8 5 1 5 0 108.015 -0.821 0.002 0.000 0.115
H8 C11 #15 H6 5 1 5 0 108.015 -0.821 0.002 0.000 0.115
H7 C11 #15 H8 5 1 5 0 108.019 -0.817 0.002 0.000 0.115
H8 C11 #15 H7 5 1 5 0 108.019 -0.817 0.002 0.000 0.115
C8 C12 #16 H9 63 1 5 0 110.987 0.520 0.013 0.005 0.300
H9 C12 #16 C8 5 1 63 0 110.987 0.520 0.001 0.000 0.100
C8 C12 #16 H10 63 1 5 0 110.636 0.169 0.013 0.002 0.300
H10 C12 #16 C8 5 1 63 0 110.636 0.169 0.002 0.000 0.100
C8 C12 #16 H11 63 1 5 0 110.987 0.520 0.013 0.005 0.300
H11 C12 #16 C8 5 1 63 0 110.987 0.520 0.001 0.000 0.100
H9 C12 #16 H10 5 1 5 0 107.463 -1.373 0.001 -0.001 0.115
H10 C12 #16 H9 5 1 5 0 107.463 -1.373 0.002 -0.001 0.115
H9 C12 #16 H11 5 1 5 0 109.176 0.340 0.001 0.000 0.115
H11 C12 #16 H9 5 1 5 0 109.176 0.340 0.001 0.000 0.115
H10 C12 #16 H11 5 1 5 0 107.459 -1.377 0.002 -0.001 0.115
H11 C12 #16 H10 5 1 5 0 107.459 -1.377 0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5638
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 0.004 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 0 179.997 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 0 179.998 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 -179.995 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 -180.000 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 -0.002 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 -0.005 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 N2 64 66 63 39 0 180.000 0.000 0.000 7.000 0.000
N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.001 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.002 0.000 0.000 7.000 0.000
N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.002 0.000 0.000 6.000 0.000
N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.999 0.000 0.000 6.000 0.000
C7 N2 #10 C8 #11 C9 63 39 63 64 0 -179.998 0.000 0.000 4.000 0.000
C7 N2 #10 C8 #11 C12 63 39 63 1 0 -0.001 0.000 0.000 4.000 0.000
C7 N2 #10 N3 #14 C10 63 39 65 64 0 179.999 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 -179.997 0.000 0.000 6.000 0.000
S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.003 0.000 0.000 6.000 0.000
N2 C8 #11 C9 #12 C10 39 63 64 64 0 -0.002 0.000 0.000 7.000 0.000
N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.998 0.000 0.000 7.000 0.000
N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.800 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.996 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.798 0.000 0.000 0.000 0.000
N2 N3 #14 C10 #13 C9 39 65 64 64 0 -0.001 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 0.002 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.997 0.000 0.000 7.000 0.000
C9 C8 #11 N2 #10 N3 64 63 39 65 0 0.002 0.000 0.000 4.000 0.000
C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.204 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.000 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.198 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.933 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 -0.003 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 0 179.998 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 60.068 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.064 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 0.003 0.000 0.000 7.000 0.000
C12 C8 #11 C9 #12 H5 1 63 64 5 0 0.002 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
57.510 19.065 43.098 -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 3.661 5.421 -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 0.808 1.547 -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 -1.618 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 2.206 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 0.141 -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 0.449 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 51.30021
Bond Stretching 3.33481
Angle Bending 3.58234
Out-of-Plane Bending -0.02145
Stretch-Bend -0.31985
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 8.63402
Total Torsion 8.63402
Nonbonded
vdW Repulsion 57.65341
vdW Attraction -26.42830
Net vdW 31.22510
Electrostatic 4.86524
RMS gradient = 1.74E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.355 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 0.169 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 0.189 5.573
C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.354 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 0.167 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 0.330 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 0.364 5.573
TOTAL BOND STRAIN ENERGY = 3.3348
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 118.810 119.977 -1.167 0.020 0.669
C24 C23 #1 N1 37 37 40 0 122.281 121.633 0.648 0.010 1.045
C28 C23 #1 N1 37 37 40 0 118.798 121.633 -2.835 0.188 1.045
C23 C24 #2 C25 37 37 37 0 119.741 119.977 -0.236 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 0 117.435 121.037 -3.602 0.220 0.755
C24 C25 #3 C26 37 37 37 0 120.726 119.977 0.749 0.008 0.669
C24 C25 #3 H25 37 37 5 0 120.270 120.571 -0.301 0.001 0.563
C26 C25 #3 H25 37 37 5 0 119.003 120.571 -1.568 0.031 0.563
C25 C26 #4 C27 37 37 37 0 119.768 119.977 -0.209 0.001 0.669
C25 C26 #4 H26 37 37 5 0 120.003 120.571 -0.568 0.004 0.563
C27 C26 #4 H26 37 37 5 0 120.228 120.571 -0.343 0.001 0.563
C26 C27 #5 C28 37 37 37 0 119.879 119.977 -0.098 0.000 0.669
C26 C27 #5 H27 37 37 5 0 120.089 120.571 -0.482 0.003 0.563
C28 C27 #5 H27 37 37 5 0 120.030 120.571 -0.541 0.004 0.563
C23 C28 #6 C27 37 37 37 0 121.053 119.977 1.076 0.017 0.669
C23 C28 #6 H1 37 37 5 0 120.222 120.571 -0.349 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 0 121.053 119.977 1.076 0.017 0.669
C30 C29 #7 H29 37 37 5 0 118.722 120.571 -1.849 0.043 0.563
C22 C29 #7 H29 37 37 5 0 120.225 120.571 -0.346 0.001 0.563
C29 C30 #8 C31 37 37 37 0 119.877 119.977 -0.100 0.000 0.669
C29 C30 #8 H30 37 37 5 0 120.031 120.571 -0.540 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 0 119.771 119.977 -0.206 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 0 120.724 119.977 0.747 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 0 120.267 120.571 -0.304 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 0 115.341 110.288 5.053 0.358 0.662
C22 N1 #11 H10 37 40 28 0 115.339 110.288 5.051 0.357 0.662
C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.466 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 0 119.745 119.977 -0.232 0.001 0.669
S1 C21 #13 C22 15 37 37 0 122.818 121.037 1.781 0.052 0.755
C29 C22 #14 N1 37 37 40 0 118.797 121.633 -2.836 0.188 1.045
C29 C22 #14 C21 37 37 37 0 118.807 119.977 -1.170 0.020 0.669
N1 C22 #14 C21 40 37 37 0 122.284 121.633 0.651 0.010 1.045
TOTAL ANGLE STRAIN ENERGY = 3.5823
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 118.810 -1.167 0.031 0.037 -0.411
C28 C23 #1 C24 37 37 37 0 118.810 -1.167 0.031 0.037 -0.411
C24 C23 #1 N1 37 37 40 0 122.281 0.648 0.031 0.022 0.429
N1 C23 #1 C24 40 37 37 0 122.281 0.648 0.008 0.012 0.901
C28 C23 #1 N1 37 37 40 0 118.798 -2.835 0.031 -0.094 0.429
N1 C23 #1 C28 40 37 37 0 118.798 -2.835 0.008 -0.053 0.901
C23 C24 #2 C25 37 37 37 0 119.741 -0.236 0.031 0.008 -0.411
C25 C24 #2 C23 37 37 37 0 119.741 -0.236 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 0 117.435 -3.602 0.030 -0.069 0.259
S1 C24 #2 C25 15 37 37 0 117.435 -3.602 0.020 -0.118 0.650
C24 C25 #3 C26 37 37 37 0 120.726 0.749 0.030 -0.023 -0.411
C26 C25 #3 C24 37 37 37 0 120.726 0.749 0.021 -0.016 -0.411
C24 C25 #3 H25 37 37 5 0 120.270 -0.301 0.030 -0.006 0.250
H25 C25 #3 C24 5 37 37 0 120.270 -0.301 0.004 -0.001 0.279
C26 C25 #3 H25 37 37 5 0 119.003 -1.568 0.021 -0.021 0.250
H25 C25 #3 C26 5 37 37 0 119.003 -1.568 0.004 -0.004 0.279
C25 C26 #4 C27 37 37 37 0 119.768 -0.209 0.021 0.005 -0.411
C27 C26 #4 C25 37 37 37 0 119.768 -0.209 0.016 0.004 -0.411
C25 C26 #4 H26 37 37 5 0 120.003 -0.568 0.021 -0.007 0.250
H26 C26 #4 C25 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279
C27 C26 #4 H26 37 37 5 0 120.228 -0.343 0.016 -0.004 0.250
H26 C26 #4 C27 5 37 37 0 120.228 -0.343 0.003 -0.001 0.279
C26 C27 #5 C28 37 37 37 0 119.879 -0.098 0.016 0.002 -0.411
C28 C27 #5 C26 37 37 37 0 119.879 -0.098 0.022 0.002 -0.411
C26 C27 #5 H27 37 37 5 0 120.089 -0.482 0.016 -0.005 0.250
H27 C27 #5 C26 5 37 37 0 120.089 -0.482 0.003 -0.001 0.279
C28 C27 #5 H27 37 37 5 0 120.030 -0.541 0.022 -0.008 0.250
H27 C27 #5 C28 5 37 37 0 120.030 -0.541 0.003 -0.001 0.279
C23 C28 #6 C27 37 37 37 0 121.053 1.076 0.031 -0.034 -0.411
C27 C28 #6 C23 37 37 37 0 121.053 1.076 0.022 -0.025 -0.411
C23 C28 #6 H1 37 37 5 0 120.222 -0.349 0.031 -0.007 0.250
H1 C28 #6 C23 5 37 37 0 120.222 -0.349 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 0 121.053 1.076 0.022 -0.025 -0.411
C22 C29 #7 C30 37 37 37 0 121.053 1.076 0.031 -0.034 -0.411
C30 C29 #7 H29 37 37 5 0 118.722 -1.849 0.022 -0.026 0.250
H29 C29 #7 C30 5 37 37 0 118.722 -1.849 0.003 -0.004 0.279
C22 C29 #7 H29 37 37 5 0 120.225 -0.346 0.031 -0.007 0.250
H29 C29 #7 C22 5 37 37 0 120.225 -0.346 0.003 -0.001 0.279
C29 C30 #8 C31 37 37 37 0 119.877 -0.100 0.022 0.002 -0.411
C31 C30 #8 C29 37 37 37 0 119.877 -0.100 0.016 0.002 -0.411
C29 C30 #8 H30 37 37 5 0 120.031 -0.540 0.022 -0.008 0.250
H30 C30 #8 C29 5 37 37 0 120.031 -0.540 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 0 119.771 -0.206 0.016 0.003 -0.411
C32 C31 #9 C30 37 37 37 0 119.771 -0.206 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 0 120.724 0.747 0.021 -0.016 -0.411
C21 C32 #10 C31 37 37 37 0 120.724 0.747 0.030 -0.023 -0.411
C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.020 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 0 120.267 -0.304 0.030 -0.006 0.250
H2 C32 #10 C21 5 37 37 0 120.267 -0.304 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 0 115.341 5.053 0.008 0.044 0.423
H10 N1 #11 C23 28 40 37 0 115.341 5.053 -0.007 -0.016 0.186
C22 N1 #11 H10 37 40 28 0 115.339 5.051 0.008 0.044 0.423
H10 N1 #11 C22 28 40 37 0 115.339 5.051 -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 0 119.745 -0.232 0.030 0.007 -0.411
C22 C21 #13 C32 37 37 37 0 119.745 -0.232 0.031 0.007 -0.411
S1 C21 #13 C22 15 37 37 0 122.818 1.781 0.020 0.059 0.650
C22 C21 #13 S1 37 37 15 0 122.818 1.781 0.031 0.036 0.259
C29 C22 #14 N1 37 37 40 0 118.797 -2.836 0.031 -0.094 0.429
N1 C22 #14 C29 40 37 37 0 118.797 -2.836 0.008 -0.053 0.901
C29 C22 #14 C21 37 37 37 0 118.807 -1.170 0.031 0.037 -0.411
C21 C22 #14 C29 37 37 37 0 118.807 -1.170 0.031 0.038 -0.411
N1 C22 #14 C21 40 37 37 0 122.284 0.651 0.008 0.012 0.901
C21 C22 #14 N1 37 37 40 0 122.284 0.651 0.031 0.022 0.429
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3199
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 3.282 0.011 0.046
C24 C23 N1 C28 #6 37 37 40 37 -3.402 0.012 0.046
C28 C23 N1 C24 #2 37 37 40 37 3.282 0.011 0.046
C23 C24 C25 S1 #12 37 37 37 15 0.223 0.000 0.025
C23 C24 S1 C25 #3 37 37 15 37 -0.230 0.000 0.025
C25 C24 S1 C23 #1 37 37 15 37 0.218 0.000 0.025
C24 C25 C26 H25 #15 37 37 37 5 -0.216 0.000 0.015
C24 C25 H25 C26 #4 37 37 5 37 0.215 0.000 0.015
C26 C25 H25 C24 #2 37 37 5 37 -0.212 0.000 0.015
C25 C26 C27 H26 #16 37 37 37 5 -0.382 0.000 0.015
C25 C26 H26 C27 #5 37 37 5 37 0.383 0.000 0.015
C27 C26 H26 C25 #3 37 37 5 37 -0.384 0.000 0.015
C26 C27 C28 H27 #17 37 37 37 5 -0.295 0.000 0.015
C26 C27 H27 C28 #6 37 37 5 37 0.296 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 0.116 0.000 0.015
C23 C28 H1 C27 #5 37 37 5 37 -0.115 0.000 0.015
C27 C28 H1 C23 #1 37 37 5 37 0.113 0.000 0.015
C30 C29 C22 H29 #18 37 37 37 5 0.114 0.000 0.015
C30 C29 H29 C22 #14 37 37 5 37 -0.111 0.000 0.015
C22 C29 H29 C30 #8 37 37 5 37 0.113 0.000 0.015
C29 C30 C31 H30 #19 37 37 37 5 -0.299 0.000 0.015
C29 C30 H30 C31 #9 37 37 5 37 0.300 0.000 0.015
C31 C30 H30 C29 #7 37 37 5 37 -0.300 0.000 0.015
C30 C31 C32 H31 #20 37 37 37 5 -0.373 0.000 0.015
C30 C31 H31 C32 #10 37 37 5 37 0.375 0.000 0.015
C32 C31 H31 C30 #8 37 37 5 37 -0.374 0.000 0.015
C31 C32 C21 H2 #23 37 37 37 5 -0.221 0.000 0.015
C31 C32 H2 C21 #13 37 37 5 37 0.217 0.000 0.015
C21 C32 H2 C31 #9 37 37 5 37 -0.220 0.000 0.015
C23 N1 C22 H10 #21 37 40 37 28 17.776 -0.035 -0.005
C23 N1 H10 C22 #14 37 40 28 37 -15.739 -0.027 -0.005
C22 N1 H10 C23 #1 37 40 28 37 15.739 -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 -3.280 0.011 0.046
C29 C22 C21 N1 #11 37 37 37 40 3.281 0.011 0.046
N1 C22 C21 C29 #7 40 37 37 37 -3.400 0.012 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0214
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 0.720 0.001 0.000 7.000 0.000
C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.530 0.000 0.000 7.000 0.000
C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.845 0.000 0.000 1.300 0.000
C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.707 0.001 0.000 7.000 0.000
C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.634 0.000 0.000 7.000 0.000
C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.293 0.009 0.000 4.000 0.000
C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.588 0.053 0.000 4.000 0.000
C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.716 0.006 0.000 7.000 0.000
C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.150 0.007 0.000 7.000 0.000
C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.589 0.053 0.000 4.000 0.000
C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.846 0.528 0.715 2.628 3.355
C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.308 0.000 0.000 7.000 0.000
C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.867 0.000 0.000 7.000 0.000
C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.896 0.000 0.000 1.300 0.000
C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.846 0.000 0.000 1.300 0.000
C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.706 0.006 0.000 7.000 0.000
C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.823 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 -0.318 0.000 0.000 7.000 0.000
C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.341 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 0 179.161 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 0 177.970 0.009 0.000 7.000 0.000
C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.559 0.004 0.000 7.000 0.000
C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.293 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 0.314 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000
C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.036 3.656 0.715 2.628 3.355
C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.705 0.006 0.000 7.000 0.000
C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.559 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 -1.715 0.006 0.000 7.000 0.000
C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.304 0.000 0.000 7.000 0.000
C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.444 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.709 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.161 0.002 0.000 7.000 0.000
C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.528 0.000 0.000 7.000 0.000
C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.722 0.001 0.000 7.000 0.000
C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.340 0.001 0.000 7.000 0.000
C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.823 0.010 0.000 7.000 0.000
N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.442 0.013 0.000 7.000 0.000
N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.896 0.008 0.000 7.000 0.000
N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.897 0.008 0.000 7.000 0.000
N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.441 0.013 0.000 7.000 0.000
S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.219 0.000 0.000 7.000 0.000
S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.216 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 0 166.845 0.528 0.715 2.628 3.355
C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.637 0.000 0.000 7.000 0.000
C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000
H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.114 0.000 0.000 7.000 0.000
H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.217 0.000 0.000 7.000 0.000
H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.498 0.001 0.000 7.000 0.000
H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.493 0.001 0.000 7.000 0.000
H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.227 0.000 0.000 7.000 0.000
H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.125 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.6340
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.090 31.225 57.653 -26.428 4.865 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C26 #4 C23 #1 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068
C27 #5 C24 #2 2.802 3.856 5.676 -1.820 -1.329 4.193 0.068
C28 #6 C25 #3 2.779 4.189 6.110 -1.921 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 4.189 6.110 -1.922 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 4.093 -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 3.492 -1.615 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 -0.154 -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 3.857 5.678 -1.820 -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 5.487 -1.776 -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 0.206 -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 -0.144 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.36915
Bond Stretching 1.93806
Angle Bending 13.43365
Out-of-Plane Bending -2.23373
Stretch-Bend 0.51680
Bond Torsion
Rotatable Bonds 2.25882
Ring Bonds 5.73493
Total Torsion 7.99376
Nonbonded
vdW Repulsion 36.25758
vdW Attraction -27.47100
Net vdW 8.78659
Electrostatic -7.06597
RMS gradient = 1.62E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.009 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 0.002 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 0.002 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 0.021 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 = 1.9381
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 110.845 109.609 1.236 0.019 0.576
S11 C10 #1 H9 15 1 5 0 110.809 109.609 1.200 0.018 0.576
S11 C10 #1 H10 15 1 5 0 109.136 109.609 -0.473 0.003 0.576
H8 C10 #1 H9 5 1 5 0 109.464 108.836 0.628 0.004 0.516
H8 C10 #1 H10 5 1 5 0 108.295 108.836 -0.541 0.003 0.516
H9 C10 #1 H10 5 1 5 0 108.216 108.836 -0.620 0.004 0.516
C10 S11 #2 C12 1 15 3 0 99.919 97.326 2.593 0.192 1.325
S11 C12 #3 S13 15 3 15 0 118.177 115.620 2.557 0.156 1.109
S11 C12 #3 N16 15 3 9 0 124.132 119.679 4.453 0.436 1.036
S13 C12 #3 N16 15 3 9 0 117.632 119.679 -2.047 0.096 1.036
C12 S13 #4 C14 3 15 1 0 88.515 97.326 -8.811 2.394 1.325
S13 C14 #5 N15 15 1 8 0 105.414 112.356 -6.942 1.240 1.120
S13 C14 #5 C17 15 1 1 0 111.352 107.397 3.955 0.248 0.743
S13 C14 #5 H1 15 1 5 0 108.366 109.609 -1.243 0.020 0.576
N15 C14 #5 C17 8 1 1 0 110.718 108.290 2.428 0.099 0.777
N15 C14 #5 H1 8 1 5 0 109.978 110.297 -0.319 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 0 115.508 114.240 1.268 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 0 111.071 110.549 0.522 0.004 0.636
C14 C17 #8 H14 1 1 5 0 110.573 110.549 0.024 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 0 107.366 108.836 -1.470 0.025 0.516
H13 C17 #8 H15 5 1 5 0 108.029 108.836 -0.807 0.007 0.516
H14 C17 #8 H15 5 1 5 0 107.456 108.836 -1.380 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 0 115.408 114.516 0.892 0.015 0.854
N26 C27 #18 N30 66 63 40 0 123.031 130.926 -7.895 1.355 0.940
S28 C27 #18 N30 44 63 40 0 121.551 125.881 -4.330 0.399 0.943
C27 S28 #19 C29 63 44 63 0 89.713 88.495 1.218 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 0 120.496 126.141 -5.645 0.285 0.393
C25 C29 #20 H3 64 63 5 0 129.008 131.721 -2.713 0.095 0.577
C27 N30 #21 H24 63 40 28 0 114.667 116.188 -1.521 0.034 0.670
C27 N30 #21 H25 63 40 28 0 117.376 116.188 1.188 0.021 0.670
H24 N30 #21 H25 28 40 28 0 113.918 109.160 4.758 0.269 0.560
C19 N18 #22 H16 3 10 28 0 116.271 120.277 -4.006 0.208 0.575
C19 N18 #22 H17 3 10 28 0 114.842 120.277 -5.435 0.386 0.575
H16 N18 #22 H17 28 10 28 0 115.017 115.630 -0.613 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 1 115.117 110.421 4.696 0.528 1.129
O20 C19 #23 C21 7 3 3 1 121.231 117.024 4.207 0.346 0.919
C19 C21 #25 N22 3 3 9 1 122.137 115.704 6.433 0.910 1.050
C19 C21 #25 C25 3 3 64 2 120.001 118.840 1.161 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 0 112.622 106.872 5.750 1.098 1.579
N22 O23 #27 C24 9 6 1 0 108.155 106.496 1.659 0.097 1.628
O23 C24 #35 H18 6 1 5 0 110.246 108.577 1.669 0.047 0.781
O23 C24 #35 H19 6 1 5 0 110.247 108.577 1.671 0.047 0.781
O23 C24 #35 H20 6 1 5 0 108.358 108.577 -0.219 0.001 0.781
H18 C24 #35 H19 5 1 5 0 110.261 108.836 1.425 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 0 108.827 108.836 -0.009 0.000 0.516
N26 C25 #36 C29 66 64 63 0 113.505 111.621 1.884 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 = 13.4337
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 110.845 1.236 -0.002 -0.002 0.255
H8 C10 #1 S11 5 1 15 0 110.845 1.236 0.000 0.000 0.018
S11 C10 #1 H9 15 1 5 0 110.809 1.200 -0.002 -0.002 0.255
H9 C10 #1 S11 5 1 15 0 110.809 1.200 0.000 0.000 0.018
S11 C10 #1 H10 15 1 5 0 109.136 -0.473 -0.002 0.001 0.255
H10 C10 #1 S11 5 1 15 0 109.136 -0.473 0.000 0.000 0.018
H8 C10 #1 H9 5 1 5 0 109.464 0.628 0.000 0.000 0.115
H9 C10 #1 H8 5 1 5 0 109.464 0.628 0.000 0.000 0.115
H8 C10 #1 H10 5 1 5 0 108.295 -0.541 0.000 0.000 0.115
H10 C10 #1 H8 5 1 5 0 108.295 -0.541 0.000 0.000 0.115
H9 C10 #1 H10 5 1 5 0 108.216 -0.620 0.000 0.000 0.115
H10 C10 #1 H9 5 1 5 0 108.216 -0.620 0.000 0.000 0.115
C10 S11 #2 C12 1 15 3 0 99.919 2.593 -0.002 -0.004 0.300
C12 S11 #2 C10 3 15 1 0 99.919 2.593 -0.016 -0.031 0.300
S11 C12 #3 S13 15 3 15 0 118.177 2.557 -0.016 -0.050 0.500
S13 C12 #3 S11 15 3 15 0 118.177 2.557 -0.006 -0.019 0.500
S11 C12 #3 N16 15 3 9 0 124.132 4.453 -0.016 -0.088 0.500
N16 C12 #3 S11 9 3 15 0 124.132 4.453 0.011 0.038 0.300
S13 C12 #3 N16 15 3 9 0 117.632 -2.047 -0.006 0.015 0.500
N16 C12 #3 S13 9 3 15 0 117.632 -2.047 0.011 -0.017 0.300
C12 S13 #4 C14 3 15 1 0 88.515 -8.811 -0.006 0.038 0.300
C14 S13 #4 C12 1 15 3 0 88.515 -8.811 0.007 -0.044 0.300
S13 C14 #5 N15 15 1 8 0 105.414 -6.942 0.007 -0.057 0.500
N15 C14 #5 S13 8 1 15 0 105.414 -6.942 0.013 -0.067 0.300
S13 C14 #5 C17 15 1 1 0 111.352 3.955 0.007 0.014 0.217
C17 C14 #5 S13 1 1 15 0 111.352 3.955 0.011 0.015 0.139
S13 C14 #5 H1 15 1 5 0 108.366 -1.243 0.007 -0.005 0.255
H1 C14 #5 S13 5 1 15 0 108.366 -1.243 0.002 0.000 0.018
N15 C14 #5 C17 8 1 1 0 110.718 2.428 0.013 0.022 0.282
C17 C14 #5 N15 1 1 8 0 110.718 2.428 0.011 0.009 0.136
N15 C14 #5 H1 8 1 5 0 109.978 -0.319 0.013 -0.004 0.358
H1 C14 #5 N15 5 1 8 0 109.978 -0.319 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 0 115.508 1.268 0.013 0.012 0.300
N16 N15 #6 C14 9 8 1 0 115.508 1.268 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 0.019 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 0 111.071 0.522 0.011 0.003 0.227
H13 C17 #8 C14 5 1 1 0 111.071 0.522 0.003 0.000 0.070
C14 C17 #8 H14 1 1 5 0 110.573 0.024 0.011 0.000 0.227
H14 C17 #8 C14 5 1 1 0 110.573 0.024 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 0 107.366 -1.470 0.003 -0.001 0.115
H14 C17 #8 H13 5 1 5 0 107.366 -1.470 0.003 -0.001 0.115
H13 C17 #8 H15 5 1 5 0 108.029 -0.807 0.003 -0.001 0.115
H15 C17 #8 H13 5 1 5 0 108.029 -0.807 0.003 -0.001 0.115
H14 C17 #8 H15 5 1 5 0 107.456 -1.380 0.003 -0.001 0.115
H15 C17 #8 H14 5 1 5 0 107.456 -1.380 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 0 115.408 0.892 -0.006 -0.005 0.365
S28 C27 #18 N26 44 63 66 0 115.408 0.892 -0.004 -0.005 0.542
N26 C27 #18 N30 66 63 40 0 123.031 -7.895 -0.006 0.033 0.300
N30 C27 #18 N26 40 63 66 0 123.031 -7.895 -0.005 0.031 0.300
S28 C27 #18 N30 44 63 40 0 121.551 -4.330 -0.004 0.021 0.500
N30 C27 #18 S28 40 63 44 0 121.551 -4.330 -0.005 0.017 0.300
C27 S28 #19 C29 63 44 63 0 89.713 1.218 -0.004 -0.007 0.591
C29 S28 #19 C27 63 44 63 0 89.713 1.218 -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 0 120.496 -5.645 -0.004 0.024 0.446
H3 C29 #20 S28 5 63 44 0 120.496 -5.645 0.001 0.000 -0.015
C25 C29 #20 H3 64 63 5 0 129.008 -2.713 0.008 -0.019 0.370
H3 C29 #20 C25 5 63 64 0 129.008 -2.713 0.001 -0.001 0.055
C27 N30 #21 H24 63 40 28 0 114.667 -1.521 -0.005 0.006 0.300
H24 N30 #21 C27 28 40 63 0 114.667 -1.521 -0.004 0.001 0.100
C27 N30 #21 H25 63 40 28 0 117.376 1.188 -0.005 -0.005 0.300
H25 N30 #21 C27 28 40 63 0 117.376 1.188 -0.006 -0.002 0.100
H24 N30 #21 H25 28 40 28 0 113.918 4.758 -0.004 -0.004 0.094
H25 N30 #21 H24 28 40 28 0 113.918 4.758 -0.006 -0.007 0.094
C19 N18 #22 H16 3 10 28 0 116.271 -4.006 0.002 -0.003 0.137
H16 N18 #22 C19 28 10 3 0 116.271 -4.006 -0.001 0.001 0.066
C19 N18 #22 H17 3 10 28 0 114.842 -5.435 0.002 -0.005 0.137
H17 N18 #22 C19 28 10 3 0 114.842 -5.435 0.008 -0.007 0.066
H16 N18 #22 H17 28 10 28 0 115.017 -0.613 -0.001 0.000 0.081
H17 N18 #22 H16 28 10 28 0 115.017 -0.613 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 1 115.117 4.696 0.002 0.009 0.300
C21 C19 #23 N18 3 3 10 1 115.117 4.696 0.040 0.142 0.300
O20 C19 #23 C21 7 3 3 1 121.231 4.207 -0.001 -0.010 0.866
C21 C19 #23 O20 3 3 7 1 121.231 4.207 0.040 -0.039 -0.093
C19 C21 #25 N22 3 3 9 1 122.137 6.433 0.040 0.195 0.300
N22 C21 #25 C19 9 3 3 1 122.137 6.433 0.016 0.076 0.300
C19 C21 #25 C25 3 3 64 3 120.001 1.161 0.040 0.035 0.300
C25 C21 #25 C19 64 3 3 3 120.001 1.161 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 0 112.622 5.750 0.016 0.068 0.300
O23 N22 #26 C21 6 9 3 0 112.622 5.750 0.008 0.035 0.300
N22 O23 #27 C24 9 6 1 0 108.155 1.659 0.008 0.010 0.300
C24 O23 #27 N22 1 6 9 0 108.155 1.659 0.006 0.007 0.300
O23 C24 #35 H18 6 1 5 0 110.246 1.669 0.006 0.011 0.436
H18 C24 #35 O23 5 1 6 0 110.246 1.669 0.001 0.000 0.013
O23 C24 #35 H19 6 1 5 0 110.247 1.671 0.006 0.011 0.436
H19 C24 #35 O23 5 1 6 0 110.247 1.671 0.001 0.000 0.013
O23 C24 #35 H20 6 1 5 0 108.358 -0.219 0.006 -0.001 0.436
H20 C24 #35 O23 5 1 6 0 108.358 -0.219 0.000 0.000 0.013
H18 C24 #35 H19 5 1 5 0 110.261 1.425 0.001 0.001 0.115
H19 C24 #35 H18 5 1 5 0 110.261 1.425 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 0 108.827 -0.009 0.001 0.000 0.115
H20 C24 #35 H19 5 1 5 0 108.827 -0.009 0.000 0.000 0.115
N26 C25 #36 C29 66 64 63 0 113.505 1.884 0.029 0.011 0.078
C29 C25 #36 N26 63 64 66 0 113.505 1.884 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 = 0.5168
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -2.359 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 -2.347 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 0.957 0.001 0.050
N26 C27 N30 S28 #19 66 63 40 44 -1.031 0.001 0.050
S28 C27 N30 N26 #17 44 63 40 66 1.015 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 -36.659 -0.206 -0.007
C27 N30 H25 H24 #33 63 40 28 28 37.662 -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 -37.019 -0.571 -0.019
C19 N18 H17 H16 #28 3 10 28 28 36.509 -0.555 -0.019
H16 N18 H17 C19 #23 28 10 28 3 -36.569 -0.557 -0.019
N18 C19 O20 C21 #25 10 3 7 3 1.229 0.004 0.130
N18 C19 C21 O20 #24 10 3 3 7 -1.130 0.004 0.130
O20 C19 C21 N18 #22 7 3 3 10 1.197 0.004 0.130
C19 C21 N22 C25 #36 3 3 9 64 -1.153 0.004 0.130
C19 C21 C25 N22 #26 3 3 64 9 1.127 0.004 0.130
N22 C21 C25 C19 #23 9 3 64 3 -1.104 0.003 0.130
N26 C25 C29 C21 #25 66 64 63 3 -0.437 0.000 0.040
N26 C25 C21 C29 #20 66 64 3 63 0.470 0.000 0.040
C29 C25 C21 N26 #17 63 64 3 66 -0.490 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2337
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 0 157.606 0.207 0.000 1.423 0.000
C10 S11 #2 C12 #3 N16 1 15 3 9 0 -25.244 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 0 179.443 0.002 0.000 16.000 0.000
C12 S11 #2 C10 #1 H8 3 15 1 5 0 -57.420 0.002 0.000 0.000 0.400
C12 S11 #2 C10 #1 H9 3 15 1 5 0 64.326 0.005 0.000 0.000 0.400
C12 S11 #2 C10 #1 H10 3 15 1 5 0 -176.607 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 0 130.393 0.371 0.000 0.000 0.400
C12 S13 #4 C14 #5 H1 3 15 1 5 0 -107.435 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 62.444 0.330 1.142 -0.644 0.367
S13 C14 #5 C17 #8 H14 15 1 1 5 0 -178.461 0.000 1.142 -0.644 0.367
S13 C14 #5 C17 #8 H15 15 1 1 5 0 -58.547 0.401 1.142 -0.644 0.367
C14 S13 #4 C12 #3 N16 1 15 3 9 5 -4.649 0.009 0.000 1.423 0.000
N15 C14 #5 C17 #8 H13 8 1 1 5 0 179.379 0.000 -0.744 -1.235 0.337
N15 C14 #5 C17 #8 H14 8 1 1 5 0 -61.526 -1.503 -0.744 -1.235 0.337
N15 C14 #5 C17 #8 H15 8 1 1 5 0 58.388 -1.462 -0.744 -1.235 0.337
N16 N15 #6 C14 #5 C17 9 8 1 1 0 -135.626 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 94.972 0.301 -0.428 0.323 0.280
H13 C17 #8 C14 #5 H1 5 1 1 5 0 -58.281 -0.786 0.284 -1.386 0.314
H14 C17 #8 C14 #5 H1 5 1 1 5 0 60.814 -0.845 0.284 -1.386 0.314
H15 C17 #8 C14 #5 H1 5 1 1 5 0 -179.272 0.000 0.284 -1.386 0.314
H1 C14 #5 N15 #6 H2 5 1 8 23 0 -27.876 -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 16.813 0.301 0.000 3.600 0.000
N26 C27 #18 N30 #21 H25 66 63 40 28 0 154.563 0.664 0.000 3.600 0.000
N26 C25 #36 C29 #20 S28 66 64 63 44 0 -0.204 0.000 0.000 7.000 0.000
N26 C25 #36 C29 #20 H3 66 64 63 5 0 -179.571 0.000 0.000 7.000 0.000
N26 C25 #36 C21 #25 C19 66 64 3 3 1 -174.682 0.021 0.000 2.500 0.000
N26 C25 #36 C21 #25 N22 66 64 3 9 1 4.043 0.012 0.000 2.500 0.000
C27 N26 #17 C25 #36 C29 63 66 64 63 0 0.951 0.002 0.000 7.000 0.000
C27 N26 #17 C25 #36 C21 63 66 64 3 0 -179.562 0.000 0.000 7.000 0.000
C27 S28 #19 C29 #20 C25 63 44 63 64 0 -0.417 0.000 0.000 7.000 0.000
C27 S28 #19 C29 #20 H3 63 44 63 5 0 179.012 0.002 0.000 7.000 0.000
S28 C27 #18 N26 #17 C25 44 63 66 64 0 -1.301 0.004 0.000 7.000 0.000
S28 C27 #18 N30 #21 H24 44 63 40 28 0 -161.977 0.345 0.000 3.600 0.000
S28 C27 #18 N30 #21 H25 44 63 40 28 0 -24.227 0.606 0.000 3.600 0.000
S28 C29 #20 C25 #36 C21 44 63 64 3 0 -179.670 0.000 0.000 7.000 0.000
C29 S28 #19 C27 #18 N30 63 44 63 40 0 179.899 0.000 0.000 7.000 0.000
C29 C25 #36 C21 #25 C19 63 64 3 3 1 4.743 0.017 0.000 2.500 0.000
C29 C25 #36 C21 #25 N22 63 64 3 9 1 -176.532 0.009 0.000 2.500 0.000
N30 C27 #18 N26 #17 C25 40 63 66 64 0 179.841 0.000 0.000 7.000 0.000
N18 C19 #23 C21 #25 N22 10 3 3 9 1 -58.356 0.435 0.000 0.600 0.000
N18 C19 #23 C21 #25 C25 10 3 3 64 1 120.313 0.447 0.000 0.600 0.000
C19 C21 #25 N22 #26 O23 3 3 9 6 0 -2.449 0.029 0.000 16.000 0.000
O20 C19 #23 N18 #22 H16 7 3 10 28 0 -157.226 0.658 1.435 4.975 -0.454
O20 C19 #23 N18 #22 H17 7 3 10 28 0 -18.791 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 -58.366 0.435 0.000 0.600 0.000
C21 C19 #23 N18 #22 H16 3 3 10 28 2 24.131 1.003 0.000 6.000 0.000
C21 C19 #23 N18 #22 H17 3 3 10 28 2 162.566 0.539 0.000 6.000 0.000
C21 N22 #26 O23 #27 C24 3 9 6 1 0 -173.069 0.052 0.000 3.600 0.000
C21 C25 #36 C29 #20 H3 3 64 63 5 0 0.963 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 60.880 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 0 178.855 0.006 0.000 16.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.9938
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
3.979 8.787 36.258 -27.471 -7.066 2.259
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 1.110 -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 0.476 0.850 -0.375 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 0.632 1.180 -0.548 0.000 3.929 0.044
H15 #14 N15 #6 2.729 0.477 0.852 -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 -14.646 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 -51.726 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 -32.289 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 43.461 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 -28.131 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 -22.551 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 17.824 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 -0.507 6.519 3.916 0.061
C21 #25 C27 #18 3.608 0.016 0.321 -0.305 16.865 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 1.862 -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 0.321 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 -29.942 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 0.658 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 -0.470 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 -6.167 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 -10.470 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.84068
Bond Stretching 2.08386
Angle Bending 3.69608
Out-of-Plane Bending 0.00930
Stretch-Bend 0.67140
Bond Torsion
Rotatable Bonds 0.74196
Ring Bonds 0.02004
Total Torsion 0.76200
Nonbonded
vdW Repulsion 66.66081
vdW Attraction -29.50882
Net vdW 37.15200
Electrostatic -37.53395
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.179 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 0.134 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 0.274 5.573
C6 #10 C7 #11 37 3 1 1.478 1.457 0.021 0.143 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 0.047 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 = 2.0839
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 106.880 105.409 1.471 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 0 119.383 119.977 -0.594 0.005 0.669
C2 C1 #5 H2 37 37 5 0 120.063 120.571 -0.508 0.003 0.563
C6 C1 #5 H2 37 37 5 0 120.554 120.571 -0.017 0.000 0.563
BR1 C2 #6 C1 13 37 37 0 119.598 118.117 1.481 0.044 0.917
BR1 C2 #6 C3 13 37 37 0 119.606 118.117 1.489 0.044 0.917
C1 C2 #6 C3 37 37 37 0 120.796 119.977 0.819 0.010 0.669
C2 C3 #7 C4 37 37 37 0 119.733 119.977 -0.244 0.001 0.669
C2 C3 #7 H3 37 37 5 0 120.818 120.571 0.247 0.001 0.563
C4 C3 #7 H3 37 37 5 0 119.449 120.571 -1.122 0.016 0.563
C3 C4 #8 C5 37 37 37 0 119.824 119.977 -0.153 0.000 0.669
C3 C4 #8 H4 37 37 5 0 120.289 120.571 -0.282 0.001 0.563
C5 C4 #8 H4 37 37 5 0 119.887 120.571 -0.684 0.006 0.563
O1 C5 #9 C4 6 37 37 0 116.630 116.495 0.135 0.000 0.968
O1 C5 #9 C6 6 37 37 0 122.945 116.495 6.450 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 0 119.837 119.977 -0.140 0.000 0.669
C1 C6 #10 C7 37 37 3 1 117.999 114.475 3.524 0.212 0.798
C5 C6 #10 C7 37 37 3 1 122.163 114.475 7.688 0.979 0.798
N1 C7 #11 C6 9 3 37 1 121.153 119.569 1.584 0.054 0.997
N1 C7 #11 H5 9 3 5 0 122.585 119.491 3.094 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 1 118.140 117.591 0.549 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 0 120.184 120.571 -0.387 0.002 0.563
C10 C9 #13 H6 37 37 5 0 120.876 120.571 0.305 0.001 0.563
C9 C10 #14 C11 37 37 37 0 119.116 119.977 -0.861 0.011 0.669
C9 C10 #14 H7 37 37 5 0 120.307 120.571 -0.264 0.001 0.563
C11 C10 #14 H7 37 37 5 0 120.576 120.571 0.005 0.000 0.563
C10 C11 #15 C12 37 37 37 0 118.076 119.977 -1.901 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 0 120.759 120.571 0.188 0.000 0.563
N2 C12 #16 C11 38 37 37 0 123.973 126.139 -2.166 0.062 0.596
N2 C12 #16 H9 38 37 5 0 115.136 115.588 -0.452 0.003 0.693
C11 C12 #16 H9 37 37 5 0 120.891 120.571 0.320 0.001 0.563
TOTAL ANGLE STRAIN ENERGY = 3.6961
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 106.880 1.471 -0.008 -0.007 0.241
H1 O1 #2 C5 29 6 37 0 106.880 1.471 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 0 119.383 -0.594 0.021 0.013 -0.411
C6 C1 #5 C2 37 37 37 0 119.383 -0.594 0.025 0.015 -0.411
C2 C1 #5 H2 37 37 5 0 120.063 -0.508 0.021 -0.007 0.250
H2 C1 #5 C2 5 37 37 0 120.063 -0.508 0.003 -0.001 0.279
C6 C1 #5 H2 37 37 5 0 120.554 -0.017 0.025 0.000 0.250
H2 C1 #5 C6 5 37 37 0 120.554 -0.017 0.003 0.000 0.279
BR1 C2 #6 C1 13 37 37 0 119.598 1.481 0.000 0.000 0.500
C1 C2 #6 BR1 37 37 13 0 119.598 1.481 0.021 0.024 0.300
BR1 C2 #6 C3 13 37 37 0 119.606 1.489 0.000 0.000 0.500
C3 C2 #6 BR1 37 37 13 0 119.606 1.489 0.021 0.024 0.300
C1 C2 #6 C3 37 37 37 0 120.796 0.819 0.021 -0.018 -0.411
C3 C2 #6 C1 37 37 37 0 120.796 0.819 0.021 -0.018 -0.411
C2 C3 #7 C4 37 37 37 0 119.733 -0.244 0.021 0.005 -0.411
C4 C3 #7 C2 37 37 37 0 119.733 -0.244 0.022 0.005 -0.411
C2 C3 #7 H3 37 37 5 0 120.818 0.247 0.021 0.003 0.250
H3 C3 #7 C2 5 37 37 0 120.818 0.247 0.003 0.001 0.279
C4 C3 #7 H3 37 37 5 0 119.449 -1.122 0.022 -0.015 0.250
H3 C3 #7 C4 5 37 37 0 119.449 -1.122 0.003 -0.002 0.279
C3 C4 #8 C5 37 37 37 0 119.824 -0.153 0.022 0.003 -0.411
C5 C4 #8 C3 37 37 37 0 119.824 -0.153 0.019 0.003 -0.411
C3 C4 #8 H4 37 37 5 0 120.289 -0.282 0.022 -0.004 0.250
H4 C4 #8 C3 5 37 37 0 120.289 -0.282 0.003 -0.001 0.279
C5 C4 #8 H4 37 37 5 0 119.887 -0.684 0.019 -0.008 0.250
H4 C4 #8 C5 5 37 37 0 119.887 -0.684 0.003 -0.001 0.279
O1 C5 #9 C4 6 37 37 0 116.630 0.135 -0.008 -0.002 0.830
C4 C5 #9 O1 37 37 6 0 116.630 0.135 0.019 0.002 0.339
O1 C5 #9 C6 6 37 37 0 122.945 6.450 -0.008 -0.110 0.830
C6 C5 #9 O1 37 37 6 0 122.945 6.450 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 0 119.837 -0.140 0.025 0.004 -0.411
C5 C6 #10 C1 37 37 37 0 119.837 -0.140 0.027 0.004 -0.411
C1 C6 #10 C7 37 37 3 1 117.999 3.524 0.025 0.047 0.217
C7 C6 #10 C1 3 37 37 1 117.999 3.524 0.021 0.034 0.179
C5 C6 #10 C7 37 37 3 1 122.163 7.688 0.027 0.112 0.217
C7 C6 #10 C5 3 37 37 1 122.163 7.688 0.021 0.074 0.179
N1 C7 #11 C6 9 3 37 2 121.153 1.584 0.006 0.008 0.300
C6 C7 #11 N1 37 3 9 2 121.153 1.584 0.021 0.026 0.300
N1 C7 #11 H5 9 3 5 0 122.585 3.094 0.006 0.033 0.669
H5 C7 #11 N1 5 3 9 0 122.585 3.094 0.005 0.001 0.037
C6 C7 #11 H5 37 3 5 2 116.260 -0.140 0.021 -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 1 118.140 0.549 0.010 0.004 0.300
N2 C8 #12 N1 38 37 9 1 118.140 0.549 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 0 120.184 -0.387 0.014 -0.003 0.250
H6 C9 #13 C8 5 37 37 0 120.184 -0.387 0.000 0.000 0.279
C10 C9 #13 H6 37 37 5 0 120.876 0.305 0.018 0.003 0.250
H6 C9 #13 C10 5 37 37 0 120.876 0.305 0.000 0.000 0.279
C9 C10 #14 C11 37 37 37 0 119.116 -0.861 0.018 0.016 -0.411
C11 C10 #14 C9 37 37 37 0 119.116 -0.861 0.015 0.013 -0.411
C9 C10 #14 H7 37 37 5 0 120.307 -0.264 0.018 -0.003 0.250
H7 C10 #14 C9 5 37 37 0 120.307 -0.264 0.002 0.000 0.279
C11 C10 #14 H7 37 37 5 0 120.576 0.005 0.015 0.000 0.250
H7 C10 #14 C11 5 37 37 0 120.576 0.005 0.002 0.000 0.279
C10 C11 #15 C12 37 37 37 0 118.076 -1.901 0.015 0.029 -0.411
C12 C11 #15 C10 37 37 37 0 118.076 -1.901 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 0 120.759 0.188 0.011 0.001 0.250
H8 C11 #15 C12 5 37 37 0 120.759 0.188 0.000 0.000 0.279
N2 C12 #16 C11 38 37 37 0 123.973 -2.166 0.018 0.047 -0.466
C11 C12 #16 N2 37 37 38 0 123.973 -2.166 0.011 0.025 -0.424
N2 C12 #16 H9 38 37 5 0 115.136 -0.452 0.018 -0.008 0.389
H9 C12 #16 N2 5 37 38 0 115.136 -0.452 0.002 -0.001 0.267
C11 C12 #16 H9 37 37 5 0 120.891 0.320 0.011 0.002 0.250
H9 C12 #16 C11 5 37 37 0 120.891 0.320 0.002 0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6714
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 0.060 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 -0.080 0.000 0.015
C3 C4 H4 C5 #9 37 37 5 37 0.080 0.000 0.015
C5 C4 H4 C3 #7 37 37 5 37 -0.080 0.000 0.015
O1 C5 C4 C6 #10 6 37 37 37 -0.076 0.000 0.048
O1 C5 C6 C4 #8 6 37 37 37 0.081 0.000 0.048
C4 C5 C6 O1 #2 37 37 37 6 -0.079 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 0.441 0.000 0.081
N1 C7 H5 C6 #10 9 3 5 37 -0.448 0.000 0.081
C6 C7 H5 N1 #3 37 3 5 9 0.421 0.000 0.081
N1 C8 N2 C9 #13 9 37 38 37 -1.842 0.003 0.035
N1 C8 C9 N2 #4 9 37 37 38 1.857 0.003 0.035
N2 C8 C9 N1 #3 38 37 37 9 -1.934 0.003 0.035
C8 C9 C10 H6 #22 37 37 37 5 -0.070 0.000 0.015
C8 C9 H6 C10 #14 37 37 5 37 0.071 0.000 0.015
C10 C9 H6 C8 #12 37 37 5 37 -0.072 0.000 0.015
C9 C10 C11 H7 #23 37 37 37 5 -0.235 0.000 0.015
C9 C10 H7 C11 #15 37 37 5 37 0.238 0.000 0.015
C11 C10 H7 C9 #13 37 37 5 37 -0.238 0.000 0.015
C10 C11 C12 H8 #24 37 37 37 5 -0.211 0.000 0.015
C10 C11 H8 C12 #16 37 37 5 37 0.218 0.000 0.015
C12 C11 H8 C10 #14 37 37 5 37 -0.217 0.000 0.015
N2 C12 C11 H9 #25 38 37 37 5 0.102 0.000 0.046
N2 C12 H9 C11 #15 38 37 5 37 -0.093 0.000 0.046
C11 C12 H9 N2 #4 37 37 5 38 0.099 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 -179.956 0.000 0.000 7.000 0.000
BR1 C2 #6 C1 #5 H2 13 37 37 5 0 0.056 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 0 179.825 0.000 0.000 7.000 0.000
O1 C5 #9 C4 #8 H4 6 37 37 5 0 -0.084 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 0.280 0.000 0.000 7.000 0.000
N1 C7 #11 C6 #10 C1 9 3 37 37 1 -178.815 0.001 0.000 2.500 0.000
N1 C7 #11 C6 #10 C5 9 3 37 37 1 1.157 0.001 0.000 2.500 0.000
N1 C8 #12 N2 #4 C12 9 37 38 37 0 178.379 0.006 0.000 7.000 0.000
N1 C8 #12 C9 #13 C10 9 37 37 37 0 -178.510 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 27.719 0.389 0.000 1.800 0.000
N2 C8 #12 C9 #13 C10 38 37 37 37 0 -0.721 0.001 0.000 7.000 0.000
N2 C8 #12 C9 #13 H6 38 37 37 5 0 179.198 0.001 0.000 7.000 0.000
N2 C12 #16 C11 #15 C10 38 37 37 37 0 -0.194 0.000 0.000 7.000 0.000
N2 C12 #16 C11 #15 H8 38 37 37 5 0 -179.948 0.000 0.000 7.000 0.000
C1 C2 #6 C3 #7 C4 37 37 37 37 0 0.051 0.000 0.000 7.000 0.000
C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000
C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.158 0.000 0.000 7.000 0.000
C1 C6 #10 C7 #11 H5 37 37 3 5 1 0.693 0.000 0.000 2.500 0.000
C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.123 0.000 0.000 7.000 0.000
C2 C1 #5 C6 #10 C7 37 37 37 3 0 179.850 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 H4 37 37 37 5 0 179.891 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.020 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 H2 37 37 37 5 0 -179.968 0.000 0.000 7.000 0.000
C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.087 0.000 0.000 7.000 0.000
C4 C5 #9 O1 #2 H1 37 37 6 29 0 -178.713 0.001 0.000 2.801 0.000
C4 C5 #9 C6 #10 C7 37 37 37 3 0 -179.814 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 0 179.864 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H5 37 37 3 5 1 -179.334 0.000 0.000 2.500 0.000
C6 C5 #9 O1 #2 H1 37 37 6 29 0 1.196 0.001 0.000 2.801 0.000
C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C6 C7 #11 N1 #3 C8 37 3 9 37 0 -179.245 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 1.278 0.008 0.000 16.000 0.000
C8 N2 #4 C12 #16 C11 37 38 37 37 0 -0.107 0.000 0.000 7.000 0.000
C8 N2 #4 C12 #16 H9 37 38 37 5 0 -179.994 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 -179.887 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 0.045 0.000 0.000 7.000 0.000
C9 C10 #14 C11 #15 H8 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C10 C11 #15 C12 #16 H9 37 37 37 5 0 179.687 0.000 0.000 7.000 0.000
C11 C10 #14 C9 #13 H6 37 37 37 5 0 -179.533 0.000 0.000 7.000 0.000
C12 C11 #15 C10 #14 H7 37 37 37 5 0 -179.682 0.000 0.000 7.000 0.000
H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.041 0.000 0.000 7.000 0.000
H6 C9 #13 C10 #14 H7 5 37 37 5 0 0.195 0.000 0.000 7.000 0.000
H7 C10 #14 C11 #15 H8 5 37 37 5 0 0.071 0.000 0.000 7.000 0.000
H8 C11 #15 C12 #16 H9 5 37 37 5 0 -0.067 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 37.152 66.661 -29.509 -37.534 0.742
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O1 #2 2.667 1.743 2.912 -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 0.224 -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 4.165 6.079 -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 3.942 5.788 -1.846 -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 3.924 -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 4.787 6.889 -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 1.790 0.633 0.989 -0.356 -51.070 2.561 0.018
H1 #17 C4 #8 3.157 -0.022 0.081 -0.102 -5.242 3.403 0.031
H1 #17 C6 #10 2.427 0.902 1.459 -0.557 3.901 3.403 0.031
H1 #17 C7 #11 2.387 0.797 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 3.402 -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 2.216 2.970 0.022
H5 #21 N2 #4 2.408 1.164 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 0.457 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 3.385 -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 2.497 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 6.289 3.793 0.025
H8 #24 C9 #13 3.391 -0.003 0.099 -0.102 -1.629 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 56.93022
Bond Stretching 4.17405
Angle Bending 8.31236
Out-of-Plane Bending 0.00000
Stretch-Bend 1.15491
Bond Torsion
Rotatable Bonds 1.84620
Ring Bonds 0.00000
Total Torsion 1.84620
Nonbonded
vdW Repulsion 64.25311
vdW Attraction -44.52997
Net vdW 19.72314
Electrostatic 21.71958
RMS gradient = 1.56E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 1.055 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 0.445 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 1.094 1.093 0.001 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 0.445 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 1.094 1.093 0.001 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 = 4.1740
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 112.980 111.306 1.674 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 0 111.632 106.612 5.020 0.474 0.890
C1 P1 #1 C5 1 25 1 0 102.316 99.158 3.158 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 0 105.825 100.707 5.118 0.472 0.852
P1 C1 #3 C2 25 1 1 0 110.607 112.356 -1.749 0.054 0.803
P1 C1 #3 C3 25 1 1 0 110.208 112.356 -2.148 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 0 108.131 109.608 -1.477 0.041 0.851
C3 C1 #3 C4 1 1 1 0 106.412 109.608 -3.196 0.195 0.851
C1 C2 #4 H1 1 1 5 0 111.341 110.549 0.792 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 0 111.489 110.549 0.940 0.012 0.636
H1 C2 #4 H2 5 1 5 0 108.177 108.836 -0.659 0.005 0.516
H1 C2 #4 H3 5 1 5 0 107.919 108.836 -0.917 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 0 111.402 110.549 0.853 0.010 0.636
C1 C3 #5 H5 1 1 5 0 111.134 110.549 0.585 0.005 0.636
C1 C3 #5 H6 1 1 5 0 111.624 110.549 1.075 0.016 0.636
H4 C3 #5 H5 5 1 5 0 107.777 108.836 -1.059 0.013 0.516
H4 C3 #5 H6 5 1 5 0 106.947 108.836 -1.889 0.041 0.516
H5 C3 #5 H6 5 1 5 0 107.747 108.836 -1.089 0.014 0.516
C1 C4 #6 H7 1 1 5 0 111.114 110.549 0.565 0.004 0.636
C1 C4 #6 H8 1 1 5 0 112.013 110.549 1.464 0.030 0.636
C1 C4 #6 H9 1 1 5 0 111.686 110.549 1.137 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 0 107.051 108.836 -1.785 0.037 0.516
H8 C4 #6 H9 5 1 5 0 107.743 108.836 -1.093 0.014 0.516
P1 C5 #7 H10 25 1 5 0 110.915 109.486 1.429 0.022 0.487
P1 C5 #7 H11 25 1 5 0 111.593 109.486 2.107 0.047 0.487
P1 C5 #7 H12 25 1 5 0 110.702 109.486 1.216 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 0 108.473 108.836 -0.363 0.001 0.516
H11 C5 #7 H12 5 1 5 0 107.101 108.836 -1.735 0.034 0.516
P1 P1A #20 S1A 25 25 72 0 111.632 106.612 5.020 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 0 105.825 100.707 5.118 0.472 0.852
S1A P1A #20 C1A 72 25 1 0 112.980 111.306 1.674 0.059 0.976
S1A P1A #20 C5A 72 25 1 0 112.023 111.306 0.717 0.011 0.976
C1A P1A #20 C5A 1 25 1 0 102.315 99.158 3.157 0.229 1.072
P1A C1A #22 C2A 25 1 1 0 110.607 112.356 -1.749 0.055 0.803
P1A C1A #22 C3A 25 1 1 0 110.207 112.356 -2.149 0.083 0.803
P1A C1A #22 C4A 25 1 1 0 113.468 112.356 1.112 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 0 110.915 109.486 1.429 0.022 0.487
P1A C5A #23 H11A 25 1 5 0 111.593 109.486 2.107 0.047 0.487
P1A C5A #23 H12A 25 1 5 0 110.701 109.486 1.215 0.016 0.487
H10A C5A #23 H11A 5 1 5 0 107.907 108.836 -0.929 0.010 0.516
H10A C5A #23 H12A 5 1 5 0 108.474 108.836 -0.362 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 0 111.341 110.549 0.792 0.009 0.636
C1A C2A #24 H2A 1 1 5 0 110.778 110.549 0.229 0.001 0.636
C1A C2A #24 H3A 1 1 5 0 111.488 110.549 0.939 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 0 107.920 108.836 -0.916 0.010 0.516
H2A C2A #24 H3A 5 1 5 0 106.957 108.836 -1.879 0.040 0.516
C1A C3A #25 H4A 1 1 5 0 111.402 110.549 0.853 0.010 0.636
C1A C3A #25 H5A 1 1 5 0 111.134 110.549 0.585 0.005 0.636
C1A C3A #25 H6A 1 1 5 0 111.624 110.549 1.075 0.016 0.636
H4A C3A #25 H5A 5 1 5 0 107.777 108.836 -1.059 0.013 0.516
H4A C3A #25 H6A 5 1 5 0 106.946 108.836 -1.890 0.041 0.516
H5A C3A #25 H6A 5 1 5 0 107.746 108.836 -1.090 0.014 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 0 112.013 110.549 1.464 0.030 0.636
C1A C4A #26 H9A 1 1 5 0 111.682 110.549 1.133 0.018 0.636
H7A C4A #26 H8A 5 1 5 0 106.969 108.836 -1.867 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 = 8.3124
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 112.980 1.674 0.015 0.015 0.250
C1 P1 #1 S1 1 25 72 0 112.980 1.674 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 0 111.632 5.020 0.015 0.046 0.250
P1A P1 #1 S1 25 25 72 0 111.632 5.020 0.014 0.044 0.250
C1 P1 #1 C5 1 25 1 0 102.316 3.158 0.076 0.180 0.300
C5 P1 #1 C1 1 25 1 0 102.316 3.158 -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 0 105.825 5.118 -0.002 -0.006 0.250
P1A P1 #1 C5 25 25 1 0 105.825 5.118 0.014 0.045 0.250
P1 C1 #3 C2 25 1 1 0 110.607 -1.749 0.076 -0.166 0.500
C2 C1 #3 P1 1 1 25 0 110.607 -1.749 0.028 -0.036 0.300
P1 C1 #3 C3 25 1 1 0 110.208 -2.148 0.076 -0.204 0.500
C3 C1 #3 P1 1 1 25 0 110.208 -2.148 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 0 108.131 -1.477 0.028 -0.021 0.206
C4 C1 #3 C2 1 1 1 0 108.131 -1.477 0.031 -0.024 0.206
C3 C1 #3 C4 1 1 1 0 106.412 -3.196 0.040 -0.066 0.206
C4 C1 #3 C3 1 1 1 0 106.412 -3.196 0.031 -0.051 0.206
C1 C2 #4 H1 1 1 5 0 111.341 0.792 0.028 0.012 0.227
H1 C2 #4 C1 5 1 1 0 111.341 0.792 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 0 111.489 0.940 0.028 0.015 0.227
H3 C2 #4 C1 5 1 1 0 111.489 0.940 0.003 0.001 0.070
H1 C2 #4 H2 5 1 5 0 108.177 -0.659 0.001 0.000 0.115
H2 C2 #4 H1 5 1 5 0 108.177 -0.659 -0.001 0.000 0.115
H1 C2 #4 H3 5 1 5 0 107.919 -0.917 0.001 0.000 0.115
H3 C2 #4 H1 5 1 5 0 107.919 -0.917 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 0 111.402 0.853 0.040 0.019 0.227
H4 C3 #5 C1 5 1 1 0 111.402 0.853 0.003 0.000 0.070
C1 C3 #5 H5 1 1 5 0 111.134 0.585 0.040 0.013 0.227
H5 C3 #5 C1 5 1 1 0 111.134 0.585 0.001 0.000 0.070
C1 C3 #5 H6 1 1 5 0 111.624 1.075 0.040 0.024 0.227
H6 C3 #5 C1 5 1 1 0 111.624 1.075 0.001 0.000 0.070
H4 C3 #5 H5 5 1 5 0 107.777 -1.059 0.003 -0.001 0.115
H5 C3 #5 H4 5 1 5 0 107.777 -1.059 0.001 0.000 0.115
H4 C3 #5 H6 5 1 5 0 106.947 -1.889 0.003 -0.002 0.115
H6 C3 #5 H4 5 1 5 0 106.947 -1.889 0.001 -0.001 0.115
H5 C3 #5 H6 5 1 5 0 107.747 -1.089 0.001 0.000 0.115
H6 C3 #5 H5 5 1 5 0 107.747 -1.089 0.001 0.000 0.115
C1 C4 #6 H7 1 1 5 0 111.114 0.565 0.031 0.010 0.227
H7 C4 #6 C1 5 1 1 0 111.114 0.565 0.004 0.000 0.070
C1 C4 #6 H8 1 1 5 0 112.013 1.464 0.031 0.026 0.227
H8 C4 #6 C1 5 1 1 0 112.013 1.464 -0.005 -0.001 0.070
C1 C4 #6 H9 1 1 5 0 111.686 1.137 0.031 0.020 0.227
H9 C4 #6 C1 5 1 1 0 111.686 1.137 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 0 107.051 -1.785 0.004 -0.002 0.115
H9 C4 #6 H7 5 1 5 0 107.051 -1.785 0.001 -0.001 0.115
H8 C4 #6 H9 5 1 5 0 107.743 -1.093 -0.005 0.001 0.115
H9 C4 #6 H8 5 1 5 0 107.743 -1.093 0.001 0.000 0.115
P1 C5 #7 H10 25 1 5 0 110.915 1.429 -0.002 -0.002 0.350
H10 C5 #7 P1 5 1 25 0 110.915 1.429 -0.001 0.000 0.050
P1 C5 #7 H11 25 1 5 0 111.593 2.107 -0.002 -0.003 0.350
H11 C5 #7 P1 5 1 25 0 111.593 2.107 -0.002 -0.001 0.050
P1 C5 #7 H12 25 1 5 0 110.702 1.216 -0.002 -0.002 0.350
H12 C5 #7 P1 5 1 25 0 110.702 1.216 0.001 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 0 108.473 -0.363 -0.001 0.000 0.115
H12 C5 #7 H10 5 1 5 0 108.473 -0.363 0.001 0.000 0.115
H11 C5 #7 H12 5 1 5 0 107.101 -1.735 -0.002 0.001 0.115
H12 C5 #7 H11 5 1 5 0 107.101 -1.735 0.001 0.000 0.115
P1 P1A #20 S1A 25 25 72 0 111.632 5.020 0.014 0.044 0.250
S1A P1A #20 P1 72 25 25 0 111.632 5.020 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 0 105.825 5.118 0.014 0.045 0.250
C5A P1A #20 P1 1 25 25 0 105.825 5.118 -0.002 -0.006 0.250
S1A P1A #20 C1A 72 25 1 0 112.980 1.674 0.015 0.015 0.250
C1A P1A #20 S1A 1 25 72 0 112.980 1.674 0.076 0.079 0.250
S1A P1A #20 C5A 72 25 1 0 112.023 0.717 0.015 0.007 0.250
C5A P1A #20 S1A 1 25 72 0 112.023 0.717 -0.002 -0.001 0.250
C1A P1A #20 C5A 1 25 1 0 102.315 3.157 0.076 0.180 0.300
C5A P1A #20 C1A 1 25 1 0 102.315 3.157 -0.002 -0.004 0.300
P1A C1A #22 C2A 25 1 1 0 110.607 -1.749 0.076 -0.166 0.500
C2A C1A #22 P1A 1 1 25 0 110.607 -1.749 0.028 -0.036 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 0 113.468 1.112 0.076 0.105 0.500
C4A C1A #22 P1A 1 1 25 0 113.468 1.112 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 0 110.915 1.429 -0.002 -0.002 0.350
H10A C5A #23 P1A 5 1 25 0 110.915 1.429 -0.001 0.000 0.050
P1A C5A #23 H11A 25 1 5 0 111.593 2.107 -0.002 -0.003 0.350
H11A C5A #23 P1A 5 1 25 0 111.593 2.107 -0.002 -0.001 0.050
P1A C5A #23 H12A 25 1 5 0 110.701 1.215 -0.002 -0.002 0.350
H12A C5A #23 P1A 5 1 25 0 110.701 1.215 0.001 0.000 0.050
H10A C5A #23 H11A 5 1 5 0 107.907 -0.929 -0.001 0.000 0.115
H11A C5A #23 H10A 5 1 5 0 107.907 -0.929 -0.002 0.001 0.115
H10A C5A #23 H12A 5 1 5 0 108.474 -0.362 -0.001 0.000 0.115
H12A C5A #23 H10A 5 1 5 0 108.474 -0.362 0.001 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 0.001 0.000 0.115
C1A C2A #24 H1A 1 1 5 0 111.341 0.792 0.028 0.013 0.227
H1A C2A #24 C1A 5 1 1 0 111.341 0.792 0.001 0.000 0.070
C1A C2A #24 H2A 1 1 5 0 110.778 0.229 0.028 0.004 0.227
H2A C2A #24 C1A 5 1 1 0 110.778 0.229 -0.001 0.000 0.070
C1A C2A #24 H3A 1 1 5 0 111.488 0.939 0.028 0.015 0.227
H3A C2A #24 C1A 5 1 1 0 111.488 0.939 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 0 107.920 -0.916 0.001 0.000 0.115
H3A C2A #24 H1A 5 1 5 0 107.920 -0.916 0.003 -0.001 0.115
H2A C2A #24 H3A 5 1 5 0 106.957 -1.879 -0.001 0.000 0.115
H3A C2A #24 H2A 5 1 5 0 106.957 -1.879 0.003 -0.002 0.115
C1A C3A #25 H4A 1 1 5 0 111.402 0.853 0.040 0.019 0.227
H4A C3A #25 C1A 5 1 1 0 111.402 0.853 0.003 0.000 0.070
C1A C3A #25 H5A 1 1 5 0 111.134 0.585 0.040 0.013 0.227
H5A C3A #25 C1A 5 1 1 0 111.134 0.585 0.001 0.000 0.070
C1A C3A #25 H6A 1 1 5 0 111.624 1.075 0.040 0.024 0.227
H6A C3A #25 C1A 5 1 1 0 111.624 1.075 0.001 0.000 0.070
H4A C3A #25 H5A 5 1 5 0 107.777 -1.059 0.003 -0.001 0.115
H5A C3A #25 H4A 5 1 5 0 107.777 -1.059 0.001 0.000 0.115
H4A C3A #25 H6A 5 1 5 0 106.946 -1.890 0.003 -0.002 0.115
H6A C3A #25 H4A 5 1 5 0 106.946 -1.890 0.001 -0.001 0.115
H5A C3A #25 H6A 5 1 5 0 107.746 -1.090 0.001 0.000 0.115
H6A C3A #25 H5A 5 1 5 0 107.746 -1.090 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 0 112.013 1.464 0.031 0.026 0.227
H8A C4A #26 C1A 5 1 1 0 112.013 1.464 -0.005 -0.001 0.070
C1A C4A #26 H9A 1 1 5 0 111.682 1.133 0.031 0.020 0.227
H9A C4A #26 C1A 5 1 1 0 111.682 1.133 0.001 0.000 0.070
H7A C4A #26 H8A 5 1 5 0 106.969 -1.867 0.004 -0.002 0.115
H8A C4A #26 H7A 5 1 5 0 106.969 -1.867 -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 0.000 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 = 1.1549
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 48.848 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 0 169.433 0.022 0.000 0.000 0.295
P1 C1 #3 C3 #5 H4 25 1 1 5 0 174.954 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 0 178.779 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 -61.761 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 -47.040 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 -77.253 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 0 161.032 0.068 0.000 0.000 0.300
S1 P1 #1 C5 #7 H10 72 25 1 5 0 168.907 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 -70.626 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 57.882 0.001 0.000 0.000 0.267
C1 P1 #1 C5 #7 H10 1 25 1 5 0 -69.803 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 50.663 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 0 162.119 0.028 0.000 -0.207 0.232
C2 C1 #3 P1 #1 P1A 1 1 25 25 0 49.419 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 0 175.538 0.001 0.639 -0.630 0.264
C2 C1 #3 C3 #5 H6 1 1 1 5 0 55.223 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 -78.806 -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 -71.688 -0.124 0.639 -0.630 0.264
C3 C1 #3 C2 #4 H2 1 1 1 5 0 167.883 0.005 0.639 -0.630 0.264
C3 C1 #3 C2 #4 H3 1 1 1 5 0 48.897 0.194 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H7 1 1 1 5 0 -59.859 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 59.601 0.013 0.639 -0.630 0.264
C4 C1 #3 P1 #1 C5 1 1 25 1 0 40.404 -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 0 173.654 0.001 0.639 -0.630 0.264
C4 C1 #3 C2 #4 H2 1 1 1 5 0 53.226 0.115 0.639 -0.630 0.264
C4 C1 #3 C2 #4 H3 1 1 1 5 0 -65.761 -0.067 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H4 1 1 1 5 0 51.533 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 0 171.015 0.003 0.639 -0.630 0.264
C5 P1 #1 P1A #20 S1A 1 25 25 72 0 -57.882 0.001 0.000 0.000 0.267
C5 P1 #1 P1A #20 C1A 1 25 25 1 0 69.524 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 47.039 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 0 167.506 0.031 0.000 0.000 0.300
P1A C1A #22 C2A #24 H1A 25 1 1 5 0 -48.847 0.024 0.000 0.000 0.295
P1A C1A #22 C2A #24 H2A 25 1 1 5 0 71.579 0.026 0.000 0.000 0.295
P1A C1A #22 C2A #24 H3A 25 1 1 5 0 -169.434 0.022 0.000 0.000 0.295
P1A C1A #22 C3A #25 H4A 25 1 1 5 0 -174.955 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 65.564 0.006 0.000 0.000 0.295
P1A C1A #22 C4A #26 H7A 25 1 1 5 0 -178.779 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 61.760 0.001 0.000 0.000 0.295
S1A P1A #20 C1A #22 C2A 72 25 1 1 0 77.253 0.057 0.000 0.000 0.300
S1A P1A #20 C1A #22 C3A 72 25 1 1 0 -41.821 0.063 0.000 0.000 0.300
S1A P1A #20 C1A #22 C4A 72 25 1 1 0 -161.033 0.068 0.000 0.000 0.300
S1A P1A #20 C5A #23 H10A 72 25 1 5 0 -168.907 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 69.803 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 -162.119 0.028 0.000 -0.207 0.232
C5A P1A #20 C1A #22 C3A 1 25 1 1 0 78.807 -0.147 0.000 -0.207 0.232
C5A P1A #20 C1A #22 C4A 1 25 1 1 0 -40.404 -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 -175.537 0.001 0.639 -0.630 0.264
C2A C1A #22 C3A #25 H6A 1 1 1 5 0 -55.222 0.081 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H7A 1 1 1 5 0 -55.692 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 -175.154 0.001 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H1A 1 1 1 5 0 71.688 -0.124 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H2A 1 1 1 5 0 -167.886 0.005 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H3A 1 1 1 5 0 -48.899 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 -59.601 0.013 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H1A 1 1 1 5 0 -173.654 0.001 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H2A 1 1 1 5 0 -53.228 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 -171.015 0.003 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 1.8462
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 0.712 -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 0.314 -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 1.590 -0.626 0.000 4.182 0.037
H6 #13 C2 #4 2.708 0.420 0.774 -0.354 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 -0.015 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 3.497 -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 0.336 -0.315 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 0.336 -0.315 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 0.477 -0.263 0.000 3.599 0.028
C2A #24 S1A #21 3.793 0.104 0.712 -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 0.314 -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 0.477 -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 0.883 -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 3.459 -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 0.883 -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 1.590 -0.626 0.000 4.182 0.037
H6A #35 C2A #24 2.708 0.420 0.774 -0.354 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -16.46525
Bond Stretching 5.38634
Angle Bending 3.90436
Out-of-Plane Bending 0.00000
Stretch-Bend -0.75361
Bond Torsion
Rotatable Bonds 0.75058
Ring Bonds 0.00000
Total Torsion 0.75058
Nonbonded
vdW Repulsion 62.75828
vdW Attraction -43.96554
Net vdW 18.79275
Electrostatic -44.54566
RMS gradient = 1.69E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 1.650 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 1.650 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 0.352 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 0.000 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 1.094 1.093 0.001 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 0.326 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 = 5.3863
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 116.834 119.729 -2.895 0.175 0.933
S1 P1 #1 C11 72 25 1 0 112.280 111.306 0.974 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 0 104.924 103.431 1.493 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 0 102.194 99.158 3.036 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 0 112.276 111.306 0.970 0.020 0.976
S2 P2 #2 C25 72 25 1 0 111.750 111.306 0.444 0.004 0.976
S3 P2 #2 C21 15 25 1 0 104.925 103.431 1.494 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 0 102.193 99.158 3.035 0.212 1.072
P1 S3 #5 P2 25 15 25 0 105.751 99.505 6.246 0.775 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 0 111.027 112.356 -1.329 0.031 0.803
P1 C11 #6 C14 25 1 1 0 111.574 112.356 -0.782 0.011 0.803
C12 C11 #6 C13 1 1 1 0 108.118 109.608 -1.490 0.042 0.851
C12 C11 #6 C14 1 1 1 0 108.263 109.608 -1.345 0.034 0.851
C13 C11 #6 C14 1 1 1 0 108.021 109.608 -1.587 0.048 0.851
C11 C12 #7 H121 1 1 5 0 111.434 110.549 0.885 0.011 0.636
C11 C12 #7 H122 1 1 5 0 111.249 110.549 0.700 0.007 0.636
C11 C12 #7 H123 1 1 5 0 111.333 110.549 0.784 0.009 0.636
H121 C12 #7 H122 5 1 5 0 107.572 108.836 -1.264 0.018 0.516
H121 C12 #7 H123 5 1 5 0 107.420 108.836 -1.416 0.023 0.516
H122 C12 #7 H123 5 1 5 0 107.631 108.836 -1.205 0.017 0.516
C11 C13 #8 H131 1 1 5 0 111.146 110.549 0.597 0.005 0.636
C11 C13 #8 H132 1 1 5 0 111.462 110.549 0.913 0.012 0.636
C11 C13 #8 H133 1 1 5 0 111.598 110.549 1.049 0.015 0.636
H131 C13 #8 H132 5 1 5 0 107.452 108.836 -1.384 0.022 0.516
H131 C13 #8 H133 5 1 5 0 107.404 108.836 -1.432 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 0 111.771 110.549 1.222 0.021 0.636
C11 C14 #9 H142 1 1 5 0 111.453 110.549 0.904 0.011 0.636
C11 C14 #9 H143 1 1 5 0 111.096 110.549 0.547 0.004 0.636
H141 C14 #9 H142 5 1 5 0 107.635 108.836 -1.201 0.016 0.516
H141 C14 #9 H143 5 1 5 0 107.407 108.836 -1.429 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 0 111.062 109.486 1.576 0.026 0.487
P1 C15 #10 H152 25 1 5 0 111.535 109.486 2.049 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 0 106.949 108.836 -1.887 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 0 109.733 112.356 -2.623 0.123 0.803
P2 C21 #11 C23 25 1 1 0 111.029 112.356 -1.327 0.031 0.803
P2 C21 #11 C24 25 1 1 0 111.574 112.356 -0.782 0.011 0.803
C22 C21 #11 C23 1 1 1 0 108.117 109.608 -1.491 0.042 0.851
C22 C21 #11 C24 1 1 1 0 108.260 109.608 -1.348 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 0 111.329 110.549 0.780 0.008 0.636
C21 C22 #12 H222 1 1 5 0 111.434 110.549 0.885 0.011 0.636
C21 C22 #12 H223 1 1 5 0 111.257 110.549 0.708 0.007 0.636
H221 C22 #12 H222 5 1 5 0 107.414 108.836 -1.422 0.023 0.516
H221 C22 #12 H223 5 1 5 0 107.629 108.836 -1.207 0.017 0.516
H222 C22 #12 H223 5 1 5 0 107.575 108.836 -1.261 0.018 0.516
C21 C23 #13 H231 1 1 5 0 111.146 110.549 0.597 0.005 0.636
C21 C23 #13 H232 1 1 5 0 111.593 110.549 1.044 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 0 107.405 108.836 -1.431 0.023 0.516
H231 C23 #13 H233 5 1 5 0 107.456 108.836 -1.380 0.022 0.516
H232 C23 #13 H233 5 1 5 0 107.565 108.836 -1.271 0.018 0.516
C21 C24 #14 H241 1 1 5 0 111.769 110.549 1.220 0.021 0.636
C21 C24 #14 H242 1 1 5 0 111.455 110.549 0.906 0.011 0.636
C21 C24 #14 H243 1 1 5 0 111.098 110.549 0.549 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 0 107.406 108.836 -1.430 0.023 0.516
H242 C24 #14 H243 5 1 5 0 107.251 108.836 -1.585 0.029 0.516
P2 C25 #15 H251 25 1 5 0 111.066 109.486 1.580 0.026 0.487
P2 C25 #15 H252 25 1 5 0 111.535 109.486 2.049 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 0 108.308 108.836 -0.528 0.003 0.516
H251 C25 #15 H253 5 1 5 0 106.952 108.836 -1.884 0.041 0.516
H252 C25 #15 H253 5 1 5 0 108.431 108.836 -0.405 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9044
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 116.834 -2.895 0.014 -0.025 0.250
S3 P1 #1 S1 15 25 72 0 116.834 -2.895 -0.001 0.002 0.250
S1 P1 #1 C11 72 25 1 0 112.280 0.974 0.014 0.008 0.250
C11 P1 #1 S1 1 25 72 0 112.280 0.974 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 0 104.924 1.493 -0.001 -0.001 0.250
C11 P1 #1 S3 1 25 15 0 104.924 1.493 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 0 102.194 3.036 0.096 0.220 0.300
C15 P1 #1 C11 1 25 1 0 102.194 3.036 -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 0 112.276 0.970 0.014 0.008 0.250
C21 P2 #2 S2 1 25 72 0 112.276 0.970 0.096 0.059 0.250
S2 P2 #2 C25 72 25 1 0 111.750 0.444 0.014 0.004 0.250
C25 P2 #2 S2 1 25 72 0 111.750 0.444 -0.002 0.000 0.250
S3 P2 #2 C21 15 25 1 0 104.925 1.494 -0.001 -0.001 0.250
C21 P2 #2 S3 1 25 15 0 104.925 1.494 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 0 102.193 3.035 0.096 0.220 0.300
C25 P2 #2 C21 1 25 1 0 102.193 3.035 -0.002 -0.004 0.300
P1 S3 #5 P2 25 15 25 0 105.751 6.246 -0.001 -0.004 0.250
P2 S3 #5 P1 25 15 25 0 105.751 6.246 -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 0 111.027 -1.329 0.096 -0.161 0.500
C13 C11 #6 P1 1 1 25 0 111.027 -1.329 0.034 -0.034 0.300
P1 C11 #6 C14 25 1 1 0 111.574 -0.782 0.096 -0.095 0.500
C14 C11 #6 P1 1 1 25 0 111.574 -0.782 0.033 -0.019 0.300
C12 C11 #6 C13 1 1 1 0 108.118 -1.490 0.035 -0.027 0.206
C13 C11 #6 C12 1 1 1 0 108.118 -1.490 0.034 -0.026 0.206
C12 C11 #6 C14 1 1 1 0 108.263 -1.345 0.035 -0.024 0.206
C14 C11 #6 C12 1 1 1 0 108.263 -1.345 0.033 -0.023 0.206
C13 C11 #6 C14 1 1 1 0 108.021 -1.587 0.034 -0.028 0.206
C14 C11 #6 C13 1 1 1 0 108.021 -1.587 0.033 -0.027 0.206
C11 C12 #7 H121 1 1 5 0 111.434 0.885 0.035 0.018 0.227
H121 C12 #7 C11 5 1 1 0 111.434 0.885 0.001 0.000 0.070
C11 C12 #7 H122 1 1 5 0 111.249 0.700 0.035 0.014 0.227
H122 C12 #7 C11 5 1 1 0 111.249 0.700 0.003 0.000 0.070
C11 C12 #7 H123 1 1 5 0 111.333 0.784 0.035 0.016 0.227
H123 C12 #7 C11 5 1 1 0 111.333 0.784 0.001 0.000 0.070
H121 C12 #7 H122 5 1 5 0 107.572 -1.264 0.001 0.000 0.115
H122 C12 #7 H121 5 1 5 0 107.572 -1.264 0.003 -0.001 0.115
H121 C12 #7 H123 5 1 5 0 107.420 -1.416 0.001 0.000 0.115
H123 C12 #7 H121 5 1 5 0 107.420 -1.416 0.001 0.000 0.115
H122 C12 #7 H123 5 1 5 0 107.631 -1.205 0.003 -0.001 0.115
H123 C12 #7 H122 5 1 5 0 107.631 -1.205 0.001 0.000 0.115
C11 C13 #8 H131 1 1 5 0 111.146 0.597 0.034 0.011 0.227
H131 C13 #8 C11 5 1 1 0 111.146 0.597 0.003 0.000 0.070
C11 C13 #8 H132 1 1 5 0 111.462 0.913 0.034 0.018 0.227
H132 C13 #8 C11 5 1 1 0 111.462 0.913 0.001 0.000 0.070
C11 C13 #8 H133 1 1 5 0 111.598 1.049 0.034 0.020 0.227
H133 C13 #8 C11 5 1 1 0 111.598 1.049 0.001 0.000 0.070
H131 C13 #8 H132 5 1 5 0 107.452 -1.384 0.003 -0.001 0.115
H132 C13 #8 H131 5 1 5 0 107.452 -1.384 0.001 0.000 0.115
H131 C13 #8 H133 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115
H133 C13 #8 H131 5 1 5 0 107.404 -1.432 0.001 0.000 0.115
H132 C13 #8 H133 5 1 5 0 107.563 -1.273 0.001 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 0 111.771 1.222 0.033 0.023 0.227
H141 C14 #9 C11 5 1 1 0 111.771 1.222 0.000 0.000 0.070
C11 C14 #9 H142 1 1 5 0 111.453 0.904 0.033 0.017 0.227
H142 C14 #9 C11 5 1 1 0 111.453 0.904 0.001 0.000 0.070
C11 C14 #9 H143 1 1 5 0 111.096 0.547 0.033 0.010 0.227
H143 C14 #9 C11 5 1 1 0 111.096 0.547 0.003 0.000 0.070
H141 C14 #9 H142 5 1 5 0 107.635 -1.201 0.000 0.000 0.115
H142 C14 #9 H141 5 1 5 0 107.635 -1.201 0.001 0.000 0.115
H141 C14 #9 H143 5 1 5 0 107.407 -1.429 0.000 0.000 0.115
H143 C14 #9 H141 5 1 5 0 107.407 -1.429 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 0 111.062 1.576 -0.002 -0.002 0.350
H151 C15 #10 P1 5 1 25 0 111.062 1.576 0.000 0.000 0.050
P1 C15 #10 H152 25 1 5 0 111.535 2.049 -0.002 -0.003 0.350
H152 C15 #10 P1 5 1 25 0 111.535 2.049 -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 0 106.949 -1.887 0.000 0.000 0.115
H153 C15 #10 H151 5 1 5 0 106.949 -1.887 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 0 109.733 -2.623 0.096 -0.317 0.500
C22 C21 #11 P2 1 1 25 0 109.733 -2.623 0.035 -0.069 0.300
P2 C21 #11 C23 25 1 1 0 111.029 -1.327 0.096 -0.161 0.500
C23 C21 #11 P2 1 1 25 0 111.029 -1.327 0.034 -0.034 0.300
P2 C21 #11 C24 25 1 1 0 111.574 -0.782 0.096 -0.095 0.500
C24 C21 #11 P2 1 1 25 0 111.574 -0.782 0.033 -0.019 0.300
C22 C21 #11 C23 1 1 1 0 108.117 -1.491 0.035 -0.027 0.206
C23 C21 #11 C22 1 1 1 0 108.117 -1.491 0.034 -0.026 0.206
C22 C21 #11 C24 1 1 1 0 108.260 -1.348 0.035 -0.024 0.206
C24 C21 #11 C22 1 1 1 0 108.260 -1.348 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 0 111.329 0.780 0.035 0.016 0.227
H221 C22 #12 C21 5 1 1 0 111.329 0.780 0.001 0.000 0.070
C21 C22 #12 H222 1 1 5 0 111.434 0.885 0.035 0.018 0.227
H222 C22 #12 C21 5 1 1 0 111.434 0.885 0.001 0.000 0.070
C21 C22 #12 H223 1 1 5 0 111.257 0.708 0.035 0.014 0.227
H223 C22 #12 C21 5 1 1 0 111.257 0.708 0.003 0.000 0.070
H221 C22 #12 H222 5 1 5 0 107.414 -1.422 0.001 -0.001 0.115
H222 C22 #12 H221 5 1 5 0 107.414 -1.422 0.001 0.000 0.115
H221 C22 #12 H223 5 1 5 0 107.629 -1.207 0.001 0.000 0.115
H223 C22 #12 H221 5 1 5 0 107.629 -1.207 0.003 -0.001 0.115
H222 C22 #12 H223 5 1 5 0 107.575 -1.261 0.001 0.000 0.115
H223 C22 #12 H222 5 1 5 0 107.575 -1.261 0.003 -0.001 0.115
C21 C23 #13 H231 1 1 5 0 111.146 0.597 0.034 0.011 0.227
H231 C23 #13 C21 5 1 1 0 111.146 0.597 0.003 0.000 0.070
C21 C23 #13 H232 1 1 5 0 111.593 1.044 0.034 0.020 0.227
H232 C23 #13 C21 5 1 1 0 111.593 1.044 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 0 107.405 -1.431 0.003 -0.001 0.115
H232 C23 #13 H231 5 1 5 0 107.405 -1.431 0.001 0.000 0.115
H231 C23 #13 H233 5 1 5 0 107.456 -1.380 0.003 -0.001 0.115
H233 C23 #13 H231 5 1 5 0 107.456 -1.380 0.000 0.000 0.115
H232 C23 #13 H233 5 1 5 0 107.565 -1.271 0.001 0.000 0.115
H233 C23 #13 H232 5 1 5 0 107.565 -1.271 0.000 0.000 0.115
C21 C24 #14 H241 1 1 5 0 111.769 1.220 0.033 0.023 0.227
H241 C24 #14 C21 5 1 1 0 111.769 1.220 0.000 0.000 0.070
C21 C24 #14 H242 1 1 5 0 111.455 0.906 0.033 0.017 0.227
H242 C24 #14 C21 5 1 1 0 111.455 0.906 0.001 0.000 0.070
C21 C24 #14 H243 1 1 5 0 111.098 0.549 0.033 0.010 0.227
H243 C24 #14 C21 5 1 1 0 111.098 0.549 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 0 107.406 -1.430 0.000 0.000 0.115
H243 C24 #14 H241 5 1 5 0 107.406 -1.430 0.003 -0.001 0.115
H242 C24 #14 H243 5 1 5 0 107.251 -1.585 0.001 0.000 0.115
H243 C24 #14 H242 5 1 5 0 107.251 -1.585 0.003 -0.001 0.115
P2 C25 #15 H251 25 1 5 0 111.066 1.580 -0.002 -0.002 0.350
H251 C25 #15 P2 5 1 25 0 111.066 1.580 0.000 0.000 0.050
P2 C25 #15 H252 25 1 5 0 111.535 2.049 -0.002 -0.003 0.350
H252 C25 #15 P2 5 1 25 0 111.535 2.049 -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 0 108.308 -0.528 0.000 0.000 0.115
H252 C25 #15 H251 5 1 5 0 108.308 -0.528 -0.001 0.000 0.115
H251 C25 #15 H253 5 1 5 0 106.952 -1.884 0.000 0.000 0.115
H253 C25 #15 H251 5 1 5 0 106.952 -1.884 0.000 0.000 0.115
H252 C25 #15 H253 5 1 5 0 108.431 -0.405 -0.001 0.000 0.115
H253 C25 #15 H252 5 1 5 0 108.431 -0.405 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 -77.397 0.069 0.000 0.000 0.358
P1 S3 #5 P2 #2 C21 25 15 25 1 0 157.537 0.110 0.000 0.000 0.358
P1 S3 #5 P2 #2 C25 25 15 25 1 0 49.230 0.028 0.000 0.000 0.358
P1 C11 #6 C12 #7 H121 25 1 1 5 0 -60.769 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 59.138 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H131 25 1 1 5 0 -179.466 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 -59.595 0.000 0.000 0.000 0.295
P1 C11 #6 C14 #9 H141 25 1 1 5 0 57.874 0.001 0.000 0.000 0.295
P1 C11 #6 C14 #9 H142 25 1 1 5 0 -62.621 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 0 157.535 0.110 0.000 0.000 0.358
P2 S3 #5 P1 #1 C15 25 15 25 1 0 49.229 0.028 0.000 0.000 0.358
P2 C21 #11 C22 #12 H221 25 1 1 5 0 59.134 0.000 0.000 0.000 0.295
P2 C21 #11 C22 #12 H222 25 1 1 5 0 -60.763 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 -179.465 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 60.691 0.000 0.000 0.000 0.295
P2 C21 #11 C24 #14 H241 25 1 1 5 0 57.874 0.001 0.000 0.000 0.295
P2 C21 #11 C24 #14 H242 25 1 1 5 0 -62.621 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 -64.562 0.004 0.000 0.000 0.300
S1 P1 #1 C11 #6 C13 72 25 1 1 0 54.896 0.005 0.000 0.000 0.300
S1 P1 #1 C11 #6 C14 72 25 1 1 0 175.452 0.004 0.000 0.000 0.300
S1 P1 #1 C15 #10 H151 72 25 1 5 0 -62.736 0.001 0.000 0.000 0.243
S1 P1 #1 C15 #10 H152 72 25 1 5 0 176.338 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 -64.566 0.004 0.000 0.000 0.300
S2 P2 #2 C21 #11 C23 72 25 1 1 0 54.895 0.005 0.000 0.000 0.300
S2 P2 #2 C21 #11 C24 72 25 1 1 0 175.448 0.004 0.000 0.000 0.300
S2 P2 #2 C25 #15 H251 72 25 1 5 0 -62.735 0.001 0.000 0.000 0.243
S2 P2 #2 C25 #15 H252 72 25 1 5 0 176.342 0.002 0.000 0.000 0.243
S2 P2 #2 C25 #15 H253 72 25 1 5 0 55.724 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 -177.220 0.002 0.000 0.000 0.300
S3 P1 #1 C11 #6 C14 15 25 1 1 0 -56.664 0.002 0.000 0.000 0.300
S3 P1 #1 C15 #10 H151 15 25 1 5 0 167.710 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 -73.837 0.038 0.000 0.000 0.300
S3 P2 #2 C21 #11 C22 15 25 1 1 0 63.321 0.002 0.000 0.000 0.300
S3 P2 #2 C21 #11 C23 15 25 1 1 0 -177.218 0.002 0.000 0.000 0.300
S3 P2 #2 C21 #11 C24 15 25 1 1 0 -56.665 0.002 0.000 0.000 0.300
S3 P2 #2 C25 #15 H251 15 25 1 5 0 167.707 0.030 0.000 0.000 0.300
S3 P2 #2 C25 #15 H252 15 25 1 5 0 46.784 0.035 0.000 0.000 0.300
S3 P2 #2 C25 #15 H253 15 25 1 5 0 -73.834 0.038 0.000 0.000 0.300
C11 P1 #1 C15 #10 H151 1 25 1 5 0 57.518 0.109 0.000 0.152 0.235
C11 P1 #1 C15 #10 H152 1 25 1 5 0 -63.408 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 -59.050 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 60.820 -0.005 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H141 1 1 1 5 0 -62.971 -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 -64.990 -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 57.963 0.037 0.639 -0.630 0.264
C13 C11 #6 C12 #7 H123 1 1 1 5 0 -62.087 -0.022 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H141 1 1 1 5 0 -179.826 0.000 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H142 1 1 1 5 0 59.680 0.011 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H143 1 1 1 5 0 -59.869 0.009 0.639 -0.630 0.264
C14 C11 #6 P1 #1 C15 1 1 25 1 0 55.567 -0.138 0.000 -0.207 0.232
C14 C11 #6 C12 #7 H121 1 1 1 5 0 61.215 -0.010 0.639 -0.630 0.264
C14 C11 #6 C12 #7 H122 1 1 1 5 0 -58.828 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 57.898 0.038 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H132 1 1 1 5 0 -61.943 -0.020 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H133 1 1 1 5 0 177.768 0.000 0.639 -0.630 0.264
C21 P2 #2 C25 #15 H251 1 25 1 5 0 57.514 0.109 0.000 0.152 0.235
C21 P2 #2 C25 #15 H252 1 25 1 5 0 -63.409 0.123 0.000 0.152 0.235
C21 P2 #2 C25 #15 H253 1 25 1 5 0 175.973 0.003 0.000 0.152 0.235
C22 C21 #11 P2 #2 C25 1 1 25 1 0 175.553 0.002 0.000 -0.207 0.232
C22 C21 #11 C23 #13 H231 1 1 1 5 0 -59.042 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 -178.886 0.000 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H241 1 1 1 5 0 -62.976 -0.034 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H242 1 1 1 5 0 176.530 0.000 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H243 1 1 1 5 0 56.981 0.052 0.639 -0.630 0.264
C23 C21 #11 P2 #2 C25 1 1 25 1 0 -64.986 -0.166 0.000 -0.207 0.232
C23 C21 #11 C22 #12 H221 1 1 1 5 0 -62.096 -0.022 0.639 -0.630 0.264
C23 C21 #11 C22 #12 H222 1 1 1 5 0 178.007 0.000 0.639 -0.630 0.264
C23 C21 #11 C22 #12 H223 1 1 1 5 0 57.955 0.037 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H241 1 1 1 5 0 -179.825 0.000 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H242 1 1 1 5 0 59.681 0.011 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H243 1 1 1 5 0 -59.869 0.009 0.639 -0.630 0.264
C24 C21 #11 P2 #2 C25 1 1 25 1 0 55.568 -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 61.223 -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 57.900 0.038 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H232 1 1 1 5 0 177.768 0.000 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H233 1 1 1 5 0 -61.944 -0.020 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 0.7506
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 3.479 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 0.686 -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 0.624 -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 0.726 -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 0.290 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 3.556 -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 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H142 #23 C13 #8 2.743 0.352 0.678 -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 0.599 -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 3.010 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 0.725 -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 0.640 -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 0.011 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 -0.071 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 0.678 -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 0.599 -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 3.104 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 0.291 0.551 -0.260 0.000 2.970 0.022
H253 #39 P1 #1 3.237 -0.049 0.135 -0.183 0.000 3.449 0.061
H253 #39 S1 #3 3.142 0.570 1.047 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 122.43528
Bond Stretching 2.47332
Angle Bending 33.51826
Out-of-Plane Bending -0.47485
Stretch-Bend -0.74008
Bond Torsion
Rotatable Bonds 2.43411
Ring Bonds 14.84039
Total Torsion 17.27450
Nonbonded
vdW Repulsion 39.43603
vdW Attraction -29.63969
Net vdW 9.79633
Electrostatic 60.58781
RMS gradient = 2.14E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 1.386 1.369 0.017 0.095 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 0.502 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 0.277 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 0.246 5.047
C2_ #12 C3_ #14 1 1 0 1.518 1.508 0.010 0.030 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 0.066 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 0.132 4.258
C4_ #16 O1_ #19 1 6 0 1.441 1.418 0.023 0.188 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 0.002 7.794
TOTAL BOND STRAIN ENERGY = 2.4733
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 103.885 103.779 0.106 0.000 1.206
N1 C2 #2 C3 66 64 63 0 111.901 111.621 0.280 0.002 1.038
N1 C2 #2 H2 66 64 5 0 120.583 120.478 0.105 0.000 0.699
C3 C2 #2 H2 63 64 5 0 127.511 126.170 1.341 0.020 0.501
C2 C3 #3 N4 64 63 39 0 103.353 107.255 -3.902 0.279 0.813
C2 C3 #3 H3 64 63 5 0 132.653 131.721 0.932 0.011 0.577
N4 C3 #3 H3 39 63 5 0 123.985 121.127 2.858 0.108 0.617
C3 N4 #4 N5 63 39 40 0 137.536 126.832 10.704 2.287 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 0 113.179 126.832 -13.653 4.404 0.984
N4 N5 #5 C6 39 40 2 0 102.050 115.106 -13.056 4.860 1.192
N4 N5 #5 C1_ 39 40 1 0 117.077 110.622 6.455 1.094 1.254
C6 N5 #5 C1_ 2 40 1 0 124.926 118.873 6.053 0.768 0.998
N5 C6 #6 C7 40 2 2 0 112.671 126.830 -14.159 3.733 0.773
N5 C6 #6 H6 40 2 5 0 119.080 112.322 6.758 0.542 0.568
C7 C6 #6 H6 2 2 5 0 128.238 121.004 7.234 0.583 0.535
C6 C7 #7 C8 2 2 63 1 106.406 118.277 -11.871 3.172 0.948
C6 C7 #7 C9 2 2 4 1 126.074 121.053 5.021 0.481 0.902
C8 C7 #7 C9 63 2 4 2 127.470 122.442 5.028 0.460 0.860
N1 C8 #8 N4 66 63 39 0 111.611 110.865 0.746 0.012 1.012
N1 C8 #8 C7 66 63 2 1 142.741 132.383 10.358 1.807 0.828
N4 C8 #8 C7 39 63 2 1 105.643 117.864 -12.221 3.649 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 0 109.722 110.779 -1.057 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 0 107.731 108.133 -0.402 0.004 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 0 105.977 108.577 -2.600 0.118 0.781
C1_ C2_ #12 O2_ 1 1 6 0 111.715 108.133 3.582 0.272 0.992
C1_ C2_ #12 C3_ 1 1 1 0 102.650 109.608 -6.958 0.947 0.851
C1_ C2_ #12 H2_ 1 1 5 0 115.156 110.549 4.607 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 0 106.815 108.577 -1.762 0.054 0.781
C3_ C2_ #12 H2_ 1 1 5 0 112.208 110.549 1.659 0.038 0.636
C2_ O2_ #13 H21 1 6 21 0 107.316 106.503 0.813 0.011 0.793
C2_ C3_ #14 O3_ 1 1 6 0 111.788 108.133 3.655 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 0 112.480 108.133 4.347 0.398 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 0 111.803 110.549 1.254 0.022 0.636
C3_ O3_ #15 H31 1 6 21 0 105.482 106.503 -1.021 0.018 0.793
C3_ C4_ #16 C5_ 1 1 1 0 113.451 109.608 3.843 0.268 0.851
C3_ C4_ #16 O1_ 1 1 6 0 106.629 108.133 -1.504 0.050 0.992
C3_ C4_ #16 H4_ 1 1 5 0 110.688 110.549 0.139 0.000 0.636
C5_ C4_ #16 O1_ 1 1 6 0 110.276 108.133 2.143 0.098 0.992
C5_ C4_ #16 H4_ 1 1 5 0 108.259 110.549 -2.290 0.074 0.636
O1_ C4_ #16 H4_ 6 1 5 0 107.375 108.577 -1.202 0.025 0.781
C4_ C5_ #17 O5_ 1 1 6 0 111.211 108.133 3.078 0.202 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 0 108.206 108.577 -0.371 0.002 0.781
O5_ C5_ #17 H52_ 6 1 5 0 107.436 108.577 -1.141 0.022 0.781
H51_ C5_ #17 H52_ 5 1 5 0 109.272 108.836 0.436 0.002 0.516
C5_ O5_ #18 H5_ 1 6 21 0 106.646 106.503 0.143 0.000 0.793
C1_ O1_ #19 C4_ 1 6 1 0 108.322 106.926 1.396 0.051 1.197
TOTAL ANGLE STRAIN ENERGY = 33.5183
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 103.885 0.106 0.017 -0.001 -0.173
C8 N1 #1 C2 63 66 64 0 103.885 0.106 -0.003 0.000 0.213
N1 C2 #2 C3 66 64 63 0 111.901 0.280 0.017 0.001 0.078
C3 C2 #2 N1 63 64 66 0 111.901 0.280 0.009 0.001 0.171
N1 C2 #2 H2 66 64 5 0 120.583 0.105 0.017 0.002 0.452
H2 C2 #2 N1 5 64 66 0 120.583 0.105 0.004 0.000 0.113
C3 C2 #2 H2 63 64 5 0 127.511 1.341 0.009 0.011 0.345
H2 C2 #2 C3 5 64 63 0 127.511 1.341 0.004 0.001 0.086
C2 C3 #3 N4 64 63 39 0 103.353 -3.902 0.009 -0.036 0.409
N4 C3 #3 C2 39 63 64 0 103.353 -3.902 -0.012 0.048 0.422
C2 C3 #3 H3 64 63 5 0 132.653 0.932 0.009 0.008 0.370
H3 C3 #3 C2 5 63 64 0 132.653 0.932 -0.001 0.000 0.055
N4 C3 #3 H3 39 63 5 0 123.985 2.858 -0.012 -0.055 0.654
H3 C3 #3 N4 5 63 39 0 123.985 2.858 -0.001 0.000 0.009
C3 N4 #4 N5 63 39 40 0 137.536 10.704 -0.012 -0.094 0.300
N5 N4 #4 C3 40 39 63 0 137.536 10.704 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 0 113.179 -13.653 0.014 -0.147 0.300
C8 N4 #4 N5 63 39 40 0 113.179 -13.653 0.005 -0.052 0.300
N4 N5 #5 C6 39 40 2 0 102.050 -13.056 0.014 -0.141 0.300
C6 N5 #5 N4 2 40 39 0 102.050 -13.056 0.035 -0.344 0.300
N4 N5 #5 C1_ 39 40 1 0 117.077 6.455 0.014 0.070 0.300
C1_ N5 #5 N4 1 40 39 0 117.077 6.455 0.010 0.050 0.300
C6 N5 #5 C1_ 2 40 1 0 124.926 6.053 0.035 0.160 0.300
C1_ N5 #5 C6 1 40 2 0 124.926 6.053 0.010 0.047 0.300
N5 C6 #6 C7 40 2 2 0 112.671 -14.159 0.035 -0.485 0.390
C7 C6 #6 N5 2 2 40 0 112.671 -14.159 0.021 -0.211 0.289
N5 C6 #6 H6 40 2 5 0 119.080 6.758 0.035 0.275 0.463
H6 C6 #6 N5 5 2 40 0 119.080 6.758 0.001 0.001 0.070
C7 C6 #6 H6 2 2 5 0 128.238 7.234 0.021 0.077 0.207
H6 C6 #6 C7 5 2 2 0 128.238 7.234 0.001 0.003 0.157
C6 C7 #7 C8 2 2 63 2 106.406 -11.871 0.021 -0.184 0.300
C8 C7 #7 C6 63 2 2 2 106.406 -11.871 0.015 -0.130 0.300
C6 C7 #7 C9 2 2 4 2 126.074 5.021 0.021 0.078 0.300
C9 C7 #7 C6 4 2 2 2 126.074 5.021 -0.005 -0.020 0.300
C8 C7 #7 C9 63 2 4 3 127.470 5.028 0.015 0.055 0.300
C9 C7 #7 C8 4 2 63 3 127.470 5.028 -0.005 -0.020 0.300
N1 C8 #8 N4 66 63 39 0 111.611 0.746 -0.003 -0.003 0.525
N4 C8 #8 N1 39 63 66 0 111.611 0.746 0.005 0.004 0.436
N1 C8 #8 C7 66 63 2 1 142.741 10.358 -0.003 -0.027 0.300
C7 C8 #8 N1 2 63 66 1 142.741 10.358 0.015 0.114 0.300
N4 C8 #8 C7 39 63 2 1 105.643 -12.221 0.005 -0.047 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 0 109.722 -1.057 0.010 -0.008 0.300
O1_ C1_ #11 N5 6 1 40 0 109.722 -1.057 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 0 107.731 -0.402 0.035 -0.006 0.173
O1_ C1_ #11 C2_ 6 1 1 0 107.731 -0.402 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 0 105.977 -2.600 0.020 -0.058 0.436
H1_ C1_ #11 O1_ 5 1 6 0 105.977 -2.600 0.004 0.000 0.013
C1_ C2_ #12 O2_ 1 1 6 0 111.715 3.582 0.035 0.055 0.173
O2_ C2_ #12 C1_ 6 1 1 0 111.715 3.582 0.027 0.100 0.417
C1_ C2_ #12 C3_ 1 1 1 0 102.650 -6.958 0.035 -0.127 0.206
C3_ C2_ #12 C1_ 1 1 1 0 102.650 -6.958 0.010 -0.036 0.206
C1_ C2_ #12 H2_ 1 1 5 0 115.156 4.607 0.035 0.093 0.227
H2_ C2_ #12 C1_ 5 1 1 0 115.156 4.607 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 0 106.815 -1.762 0.027 -0.052 0.436
H2_ C2_ #12 O2_ 5 1 6 0 106.815 -1.762 0.001 0.000 0.013
C3_ C2_ #12 H2_ 1 1 5 0 112.208 1.659 0.010 0.009 0.227
H2_ C2_ #12 C3_ 5 1 1 0 112.208 1.659 0.001 0.000 0.070
C2_ O2_ #13 H21 1 6 21 0 107.316 0.813 0.027 0.014 0.256
H21 O2_ #13 C2_ 21 6 1 0 107.316 0.813 0.003 0.001 0.143
C2_ C3_ #14 O3_ 1 1 6 0 111.788 3.655 0.010 0.016 0.173
O3_ C3_ #14 C2_ 6 1 1 0 111.788 3.655 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 0 112.480 4.347 0.007 0.032 0.417
C4_ C3_ #14 O3_ 1 1 6 0 112.480 4.347 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 0 111.803 1.254 0.015 0.011 0.227
H3_ C3_ #14 C4_ 5 1 1 0 111.803 1.254 0.002 0.000 0.070
C3_ O3_ #15 H31 1 6 21 0 105.482 -1.021 0.007 -0.005 0.256
H31 O3_ #15 C3_ 21 6 1 0 105.482 -1.021 0.008 -0.003 0.143
C3_ C4_ #16 C5_ 1 1 1 0 113.451 3.843 0.015 0.030 0.206
C5_ C4_ #16 C3_ 1 1 1 0 113.451 3.843 0.021 0.042 0.206
C3_ C4_ #16 O1_ 1 1 6 0 106.629 -1.504 0.015 -0.010 0.173
O1_ C4_ #16 C3_ 6 1 1 0 106.629 -1.504 0.023 -0.037 0.417
C3_ C4_ #16 H4_ 1 1 5 0 110.688 0.139 0.015 0.001 0.227
H4_ C4_ #16 C3_ 5 1 1 0 110.688 0.139 0.004 0.000 0.070
C5_ C4_ #16 O1_ 1 1 6 0 110.276 2.143 0.021 0.020 0.173
O1_ C4_ #16 C5_ 6 1 1 0 110.276 2.143 0.023 0.052 0.417
C5_ C4_ #16 H4_ 1 1 5 0 108.259 -2.290 0.021 -0.028 0.227
H4_ C4_ #16 C5_ 5 1 1 0 108.259 -2.290 0.004 -0.002 0.070
O1_ C4_ #16 H4_ 6 1 5 0 107.375 -1.202 0.023 -0.031 0.436
H4_ C4_ #16 O1_ 5 1 6 0 107.375 -1.202 0.004 0.000 0.013
C4_ C5_ #17 O5_ 1 1 6 0 111.211 3.078 0.021 0.028 0.173
O5_ C5_ #17 C4_ 6 1 1 0 111.211 3.078 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 0 108.206 -0.371 0.010 -0.004 0.436
H51_ C5_ #17 O5_ 5 1 6 0 108.206 -0.371 0.001 0.000 0.013
O5_ C5_ #17 H52_ 6 1 5 0 107.436 -1.141 0.010 -0.013 0.436
H52_ C5_ #17 O5_ 5 1 6 0 107.436 -1.141 0.002 0.000 0.013
H51_ C5_ #17 H52_ 5 1 5 0 109.272 0.436 0.001 0.000 0.115
H52_ C5_ #17 H51_ 5 1 5 0 109.272 0.436 0.002 0.000 0.115
C5_ O5_ #18 H5_ 1 6 21 0 106.646 0.143 0.010 0.001 0.256
H5_ O5_ #18 C5_ 21 6 1 0 106.646 0.143 0.002 0.000 0.143
C1_ O1_ #19 C4_ 1 6 1 0 108.322 1.396 0.020 0.022 0.309
C4_ O1_ #19 C1_ 1 6 1 0 108.322 1.396 0.023 0.025 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7401
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -0.617 0.000 0.043
N1 C2 H2 C3 #3 66 64 5 63 0.665 0.000 0.043
C3 C2 H2 N1 #1 63 64 5 66 -0.722 0.000 0.043
C2 C3 N4 H3 #21 64 63 39 5 -0.807 0.000 0.019
C2 C3 H3 N4 #4 64 63 5 39 1.068 0.000 0.019
N4 C3 H3 C2 #2 39 63 5 64 -0.947 0.000 0.019
C3 N4 N5 C8 #8 63 39 40 63 4.153 0.008 0.020
C3 N4 C8 N5 #5 63 39 63 40 -2.967 0.004 0.020
N5 N4 C8 C3 #3 40 39 63 63 3.049 0.004 0.020
N4 N5 C6 C1_ #11 39 40 2 1 34.871 -0.133 -0.005
N4 N5 C1_ C6 #6 39 40 1 2 -38.899 -0.166 -0.005
C6 N5 C1_ N4 #4 2 40 1 39 42.997 -0.203 -0.005
N5 C6 C7 H6 #22 40 2 2 5 0.947 0.000 0.012
N5 C6 H6 C7 #7 40 2 5 2 -1.000 0.000 0.012
C7 C6 H6 N5 #5 2 2 5 40 1.113 0.000 0.012
C6 C7 C8 C9 #9 2 2 63 4 1.960 0.002 0.020
C6 C7 C9 C8 #8 2 2 4 63 -2.327 0.002 0.020
C8 C7 C9 C6 #6 63 2 4 2 2.369 0.002 0.020
N1 C8 N4 C7 #7 66 63 39 2 -0.600 0.000 0.050
N1 C8 C7 N4 #4 66 63 2 39 0.922 0.001 0.050
N4 C8 C7 N1 #1 39 63 2 66 -0.580 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4749
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 -0.881 0.002 0.000 7.000 0.000
N1 C2 #2 C3 #3 H3 66 64 63 5 0 178.021 0.008 0.000 7.000 0.000
N1 C8 #8 N4 #4 C3 66 63 39 63 0 -3.115 0.012 0.000 4.000 0.000
N1 C8 #8 N4 #4 N5 66 63 39 40 0 -179.887 0.000 0.000 4.000 0.000
N1 C8 #8 C7 #7 C6 66 63 2 2 1 -178.296 0.002 0.000 1.800 0.000
N1 C8 #8 C7 #7 C9 66 63 2 4 1 -0.766 0.000 0.000 1.800 0.000
C2 N1 #1 C8 #8 N4 64 66 63 39 0 2.386 0.012 0.000 7.000 0.000
C2 N1 #1 C8 #8 C7 64 66 63 2 0 -178.606 0.004 0.000 7.000 0.000
C2 C3 #3 N4 #4 N5 64 63 39 40 0 177.894 0.005 0.000 4.000 0.000
C2 C3 #3 N4 #4 C8 64 63 39 63 0 2.292 0.006 0.000 4.000 0.000
C3 C2 #2 N1 #1 C8 63 64 66 63 0 -0.908 0.002 0.000 7.000 0.000
C3 N4 #4 N5 #5 C6 63 39 40 2 0 -177.303 0.000 0.000 0.000 0.000
C3 N4 #4 N5 #5 C1_ 63 39 40 1 0 42.646 0.000 0.000 0.000 0.000
C3 N4 #4 C8 #8 C7 63 39 63 2 0 177.509 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 2.326 0.006 0.000 3.700 0.000
N4 N5 #5 C6 #6 H6 39 40 2 5 0 -176.590 0.013 0.000 3.700 0.000
N4 N5 #5 C1_ #11 C2_ 39 40 1 1 0 64.213 0.003 0.000 0.000 0.250
N4 N5 #5 C1_ #11 O1_ 39 40 1 6 0 -174.628 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 0.747 0.000 0.000 1.800 0.000
N4 C8 #8 C7 #7 C9 39 63 2 4 1 178.277 0.002 0.000 1.800 0.000
N5 N4 #4 C3 #3 H3 40 39 63 5 0 -1.132 0.002 0.000 4.000 0.000
N5 N4 #4 C8 #8 C7 40 39 63 2 0 0.737 0.001 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 40 2 2 63 0 -1.980 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 0 100.584 0.229 0.000 0.000 0.300
N5 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 -21.650 0.214 0.000 0.000 0.300
N5 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -124.773 0.197 0.000 0.000 0.200
C6 N5 #5 N4 #4 C8 2 40 39 63 0 -1.822 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 55.359 0.004 0.000 0.000 0.250
C6 N5 #5 C1_ #11 H1_ 2 40 1 5 0 170.852 0.014 0.000 0.000 0.250
C7 C6 #6 N5 #5 C1_ 2 2 40 1 0 138.113 1.649 0.000 3.700 0.000
C8 N1 #1 C2 #2 H2 63 66 64 5 0 178.375 0.006 0.000 7.000 0.000
C8 N4 #4 C3 #3 H3 63 39 63 5 0 -176.734 0.013 0.000 4.000 0.000
C8 N4 #4 N5 #5 C1_ 63 39 40 1 0 -141.873 0.000 0.000 0.000 0.000
C8 C7 #7 C6 #6 H6 63 2 2 5 0 176.814 0.037 0.000 12.000 0.000
C9 C7 #7 C6 #6 H6 4 2 2 5 0 -0.761 0.002 0.000 12.000 0.000
C1_ N5 #5 C6 #6 H6 1 40 2 5 0 -40.803 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 0 153.465 0.510 -0.688 1.757 0.477
C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 33.056 0.443 0.144 -0.547 1.126
C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -85.696 -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 0 145.109 0.659 -0.681 0.755 0.755
C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -97.144 0.953 0.571 0.319 0.570
C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 0.296 -0.596 0.000 0.243 -0.596
C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -29.339 0.187 0.000 0.270 0.237
C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -156.110 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 81.960 -0.175 0.639 -0.630 0.264
O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 94.024 2.161 0.408 1.397 0.961
O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 -21.049 -0.291 -0.654 1.072 0.279
O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 35.248 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 0 156.087 0.244 -0.654 1.072 0.279
C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 -21.667 0.038 0.000 0.000 0.054
C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -136.740 0.007 0.639 -0.630 0.264
C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -171.879 0.016 0.000 0.270 0.237
C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 55.081 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 0 174.002 0.001 0.639 -0.630 0.264
O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -82.327 0.767 -0.654 1.072 0.279
O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 83.965 1.522 -0.688 1.757 0.477
O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -154.448 0.649 0.408 1.397 0.961
O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 -37.965 -0.096 -0.654 1.072 0.279
C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 157.264 0.014 0.639 -0.630 0.264
C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 84.756 0.354 0.000 0.270 0.237
C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 177.677 0.001 0.000 0.270 0.237
C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 117.991 0.969 0.571 0.319 0.570
C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 -38.713 0.396 0.639 -0.630 0.264
O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 -64.445 1.442 0.408 1.397 0.961
O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 178.354 0.001 -0.654 1.072 0.279
O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -143.901 0.493 -0.654 1.072 0.279
O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 82.874 0.777 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 175.296 0.010 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 54.477 0.199 -0.654 1.072 0.279
H2 C2 #2 C3 #3 H3 5 64 63 5 0 -1.201 0.003 0.000 7.000 0.000
H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 101.026 -0.978 0.284 -1.386 0.314
H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 -50.894 0.339 0.596 -0.276 0.346
H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 38.512 -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 -160.643 -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 -62.725 -0.886 0.284 -1.386 0.314
H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -60.659 0.234 0.596 -0.276 0.346
H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 57.211 0.266 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 17.2745
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
72.818 9.796 39.436 -29.640 60.588 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 24.437 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 3.064 0.708 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 -0.147 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 43.003 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 1.053 -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 -37.460 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 1.306 -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 10.014 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 0.603 -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 3.354 -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 0.529 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 0.047 -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 -10.647 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 -0.185 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 2.687 0.465 0.838 -0.373 0.000 3.599 0.028
H3_ #26 O5_ #18 2.512 0.498 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 0.444 -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 3.267 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 144.89777
Bond Stretching 2.63623
Angle Bending 45.95868
Out-of-Plane Bending -0.02967
Stretch-Bend -1.34535
Bond Torsion
Rotatable Bonds 2.74417
Ring Bonds 10.22003
Total Torsion 12.96419
Nonbonded
vdW Repulsion 38.70598
vdW Attraction -29.71877
Net vdW 8.98722
Electrostatic 75.72648
RMS gradient = 1.67E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.201 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 0.126 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 0.237 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 0.023 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 0.145 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 0.024 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 1.094 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 = 2.6362
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 107.144 120.447 -13.303 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 0 109.508 126.830 -17.322 5.699 0.773
N1 C2 #2 H2 40 2 5 0 121.079 112.322 8.757 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 0 131.150 121.004 10.146 1.122 0.535
N4 C3 #3 H3 39 2 5 1 122.139 115.724 6.415 0.564 0.655
C3 N4 #4 N5 2 39 65 1 137.749 133.220 4.529 0.392 0.900
C3 N4 #4 C8 2 39 63 1 109.318 130.275 -20.957 9.470 0.858
N5 N4 #4 C8 65 39 63 0 112.928 112.087 0.841 0.020 1.284
N4 N5 #5 C6 39 65 64 0 102.931 101.550 1.381 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 0 103.413 108.239 -4.826 0.457 0.866
C6 C7 #7 C9 64 64 4 1 128.237 126.131 2.106 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 0 107.308 119.261 -11.953 3.773 1.112
N1 C8 #8 C7 40 63 64 0 145.466 130.865 14.601 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 1 178.938 180.000 -1.062 0.012 0.473
N1 C1_ #11 C2_ 40 1 1 0 111.780 108.678 3.102 0.233 1.130
N1 C1_ #11 O1_ 40 1 6 0 110.480 110.779 -0.299 0.003 1.371
N1 C1_ #11 H1_ 40 1 5 0 109.788 109.870 -0.082 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 0 110.996 110.549 0.447 0.003 0.636
O1_ C1_ #11 H1_ 6 1 5 0 106.987 108.577 -1.590 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 0 101.146 109.608 -8.462 1.415 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 3.353 0.239 0.992
O2_ C2_ #12 H2_ 6 1 5 0 108.181 108.577 -0.396 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 0 107.681 108.133 -0.452 0.004 0.992
C2_ C3_ #14 C4_ 1 1 1 0 102.271 109.608 -7.337 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 0 110.904 108.133 2.771 0.164 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 0 114.754 110.549 4.205 0.239 0.636
C3_ O3_ #15 H31 1 6 21 0 107.880 106.503 1.377 0.033 0.793
C3_ C4_ #16 C5_ 1 1 1 0 112.955 109.608 3.347 0.204 0.851
C3_ C4_ #16 O1_ 1 1 6 0 107.066 108.133 -1.067 0.025 0.992
C3_ C4_ #16 H4_ 1 1 5 0 112.250 110.549 1.701 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 0 110.123 110.549 -0.426 0.003 0.636
O1_ C4_ #16 H4_ 6 1 5 0 106.709 108.577 -1.868 0.061 0.781
C4_ C5_ #17 O5_ 1 1 6 0 109.529 108.133 1.396 0.042 0.992
C4_ C5_ #17 H51_ 1 1 5 0 111.879 110.549 1.330 0.024 0.636
C4_ C5_ #17 H52_ 1 1 5 0 111.159 110.549 0.610 0.005 0.636
O5_ C5_ #17 H51_ 6 1 5 0 107.159 108.577 -1.418 0.035 0.781
O5_ C5_ #17 H52_ 6 1 5 0 108.124 108.577 -0.453 0.004 0.781
H51_ C5_ #17 H52_ 5 1 5 0 108.841 108.836 0.005 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 0 108.179 106.926 1.253 0.041 1.197
TOTAL ANGLE STRAIN ENERGY = 45.9587
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 107.144 -13.303 0.033 -0.327 0.300
C8 N1 #1 C2 63 40 2 0 107.144 -13.303 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 0 109.508 -17.322 0.033 -0.554 0.390
C3 C2 #2 N1 2 2 40 0 109.508 -17.322 0.016 -0.198 0.289
N1 C2 #2 H2 40 2 5 0 121.079 8.757 0.033 0.332 0.463
H2 C2 #2 N1 5 2 40 0 121.079 8.757 -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 -0.202 0.300
C2 C3 #3 H3 2 2 5 0 131.150 10.146 0.016 0.083 0.207
H3 C3 #3 C2 5 2 2 0 131.150 10.146 -0.008 -0.034 0.157
N4 C3 #3 H3 39 2 5 2 122.139 6.415 0.017 0.083 0.300
H3 C3 #3 N4 5 2 39 2 122.139 6.415 -0.008 -0.014 0.100
C3 N4 #4 N5 2 39 65 1 137.749 4.529 0.017 0.059 0.300
N5 N4 #4 C3 65 39 2 1 137.749 4.529 0.005 0.016 0.300
C3 N4 #4 C8 2 39 63 1 109.318 -20.957 0.017 -0.271 0.300
C8 N4 #4 C3 63 39 2 1 109.318 -20.957 0.018 -0.279 0.300
N5 N4 #4 C8 65 39 63 0 112.928 0.841 0.005 0.005 0.506
C8 N4 #4 N5 63 39 65 0 112.928 0.841 0.018 0.028 0.741
N4 N5 #5 C6 39 65 64 0 102.931 1.381 0.005 0.009 0.528
C6 N5 #5 N4 64 65 39 0 102.931 1.381 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 0 103.413 -4.826 -0.001 0.000 0.030
C8 C7 #7 C6 63 64 64 0 103.413 -4.826 -0.013 0.032 0.206
C6 C7 #7 C9 64 64 4 1 128.237 2.106 -0.001 -0.001 0.300
C9 C7 #7 C6 4 64 64 1 128.237 2.106 -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 0 107.308 -11.953 0.021 -0.187 0.300
N4 C8 #8 N1 39 63 40 0 107.308 -11.953 0.018 -0.159 0.300
N1 C8 #8 C7 40 63 64 0 145.466 14.601 0.021 0.229 0.300
C7 C8 #8 N1 64 63 40 0 145.466 14.601 -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 0 111.780 3.102 0.008 0.018 0.300
C2_ C1_ #11 N1 1 1 40 0 111.780 3.102 0.031 0.073 0.300
N1 C1_ #11 O1_ 40 1 6 0 110.480 -0.299 0.008 -0.002 0.300
O1_ C1_ #11 N1 6 1 40 0 110.480 -0.299 0.026 -0.006 0.300
N1 C1_ #11 H1_ 40 1 5 0 109.788 -0.082 0.008 -0.001 0.335
H1_ C1_ #11 N1 5 1 40 0 109.788 -0.082 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 0 110.996 0.447 0.031 0.008 0.227
H1_ C1_ #11 C2_ 5 1 1 0 110.996 0.447 0.004 0.000 0.070
O1_ C1_ #11 H1_ 6 1 5 0 106.987 -1.590 0.026 -0.046 0.436
H1_ C1_ #11 O1_ 5 1 6 0 106.987 -1.590 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 0 101.146 -8.462 0.031 -0.137 0.206
C3_ C2_ #12 C1_ 1 1 1 0 101.146 -8.462 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 3.353 0.008 0.028 0.417
C3_ C2_ #12 O2_ 1 1 6 0 111.485 3.353 0.009 0.013 0.173
O2_ C2_ #12 H2_ 6 1 5 0 108.181 -0.396 0.008 -0.004 0.436
H2_ C2_ #12 O2_ 5 1 6 0 108.181 -0.396 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 0 107.681 -0.452 0.009 -0.002 0.173
O3_ C3_ #14 C2_ 6 1 1 0 107.681 -0.452 0.020 -0.009 0.417
C2_ C3_ #14 C4_ 1 1 1 0 102.271 -7.337 0.009 -0.034 0.206
C4_ C3_ #14 C2_ 1 1 1 0 102.271 -7.337 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 0 110.904 2.771 0.020 0.058 0.417
C4_ C3_ #14 O3_ 1 1 6 0 110.904 2.771 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 0 114.754 4.205 0.016 0.038 0.227
H3_ C3_ #14 C4_ 5 1 1 0 114.754 4.205 0.001 0.000 0.070
C3_ O3_ #15 H31 1 6 21 0 107.880 1.377 0.020 0.018 0.256
H31 O3_ #15 C3_ 21 6 1 0 107.880 1.377 0.003 0.002 0.143
C3_ C4_ #16 C5_ 1 1 1 0 112.955 3.347 0.016 0.027 0.206
C5_ C4_ #16 C3_ 1 1 1 0 112.955 3.347 0.022 0.039 0.206
C3_ C4_ #16 O1_ 1 1 6 0 107.066 -1.067 0.016 -0.007 0.173
O1_ C4_ #16 C3_ 6 1 1 0 107.066 -1.067 0.031 -0.035 0.417
C3_ C4_ #16 H4_ 1 1 5 0 112.250 1.701 0.016 0.015 0.227
H4_ C4_ #16 C3_ 5 1 1 0 112.250 1.701 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 0 110.123 -0.426 0.022 -0.005 0.227
H4_ C4_ #16 C5_ 5 1 1 0 110.123 -0.426 0.002 0.000 0.070
O1_ C4_ #16 H4_ 6 1 5 0 106.709 -1.868 0.031 -0.064 0.436
H4_ C4_ #16 O1_ 5 1 6 0 106.709 -1.868 0.002 0.000 0.013
C4_ C5_ #17 O5_ 1 1 6 0 109.529 1.396 0.022 0.014 0.173
O5_ C5_ #17 C4_ 6 1 1 0 109.529 1.396 0.008 0.012 0.417
C4_ C5_ #17 H51_ 1 1 5 0 111.879 1.330 0.022 0.017 0.227
H51_ C5_ #17 C4_ 5 1 1 0 111.879 1.330 0.001 0.000 0.070
C4_ C5_ #17 H52_ 1 1 5 0 111.159 0.610 0.022 0.008 0.227
H52_ C5_ #17 C4_ 5 1 1 0 111.159 0.610 0.001 0.000 0.070
O5_ C5_ #17 H51_ 6 1 5 0 107.159 -1.418 0.008 -0.013 0.436
H51_ C5_ #17 O5_ 5 1 6 0 107.159 -1.418 0.001 0.000 0.013
O5_ C5_ #17 H52_ 6 1 5 0 108.124 -0.453 0.008 -0.004 0.436
H52_ C5_ #17 O5_ 5 1 6 0 108.124 -0.453 0.001 0.000 0.013
H51_ C5_ #17 H52_ 5 1 5 0 108.841 0.005 0.001 0.000 0.115
H52_ C5_ #17 H51_ 5 1 5 0 108.841 0.005 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 0 108.179 1.253 0.026 0.025 0.309
C4_ O1_ #19 C1_ 1 6 1 0 108.179 1.253 0.031 0.030 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = -1.3454
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -8.862 -0.009 -0.005
C2 N1 C1_ C8 #8 2 40 1 63 10.817 -0.013 -0.005
C8 N1 C1_ C2 #2 63 40 1 2 -10.170 -0.011 -0.005
N1 C2 C3 H2 #20 40 2 2 5 -0.101 0.000 0.012
N1 C2 H2 C3 #3 40 2 5 2 0.111 0.000 0.012
C3 C2 H2 N1 #1 2 2 5 40 -0.123 0.000 0.012
C2 C3 N4 H3 #21 2 2 39 5 0.543 0.000 0.020
C2 C3 H3 N4 #4 2 2 5 39 -0.690 0.000 0.020
N4 C3 H3 C2 #2 39 2 5 2 0.614 0.000 0.020
C3 N4 N5 C8 #8 2 39 65 63 -0.936 0.000 0.020
C3 N4 C8 N5 #5 2 39 63 65 0.667 0.000 0.020
N5 N4 C8 C3 #3 65 39 63 2 -0.683 0.000 0.020
N5 C6 C7 H6 #22 65 64 64 5 -0.141 0.000 0.052
N5 C6 H6 C7 #7 65 64 5 64 0.147 0.000 0.052
C7 C6 H6 N5 #5 64 64 5 65 -0.164 0.000 0.052
C6 C7 C8 C9 #9 64 64 63 4 -0.616 0.000 0.040
C6 C7 C9 C8 #8 64 64 4 63 0.763 0.001 0.040
C8 C7 C9 C6 #6 63 64 4 64 -0.764 0.001 0.040
N1 C8 N4 C7 #7 40 63 39 64 -0.263 0.000 0.050
N1 C8 C7 N4 #4 40 63 64 39 0.443 0.000 0.050
N4 C8 C7 N1 #1 39 63 64 40 -0.263 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 -0.845 0.003 0.000 12.000 0.000
N1 C2 #2 C3 #3 H3 40 2 2 5 0 179.876 0.000 0.000 12.000 0.000
N1 C8 #8 N4 #4 C3 40 63 39 2 0 0.662 0.001 0.000 4.000 0.000
N1 C8 #8 N4 #4 N5 40 63 39 65 0 179.938 0.000 0.000 4.000 0.000
N1 C8 #8 C7 #7 C6 40 63 64 64 0 -179.647 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 C9 40 63 64 4 0 1.138 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 0 153.734 0.121 0.000 0.000 0.300
N1 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 36.595 0.099 0.000 0.000 0.300
N1 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -136.306 0.166 0.000 0.000 0.200
C2 N1 #1 C8 #8 N4 2 40 63 39 0 -1.152 0.001 0.000 3.600 0.000
C2 N1 #1 C8 #8 C7 2 40 63 64 0 178.385 0.003 0.000 3.600 0.000
C2 N1 #1 C1_ #11 C2_ 2 40 1 1 0 -86.905 0.105 0.000 0.000 0.250
C2 N1 #1 C1_ #11 O1_ 2 40 1 6 0 31.704 0.114 0.000 0.000 0.250
C2 N1 #1 C1_ #11 H1_ 2 40 1 5 0 149.466 0.128 0.000 0.000 0.250
C2 C3 #3 N4 #4 N5 2 2 39 65 1 -178.889 0.002 0.000 6.000 0.000
C2 C3 #3 N4 #4 C8 2 2 39 63 1 0.119 0.000 0.000 6.000 0.000
C3 C2 #2 N1 #1 C8 2 2 40 63 0 1.263 0.002 0.000 3.700 0.000
C3 C2 #2 N1 #1 C1_ 2 2 40 1 0 169.937 0.113 0.000 3.700 0.000
C3 N4 #4 N5 #5 C6 2 39 65 64 0 178.772 0.002 0.000 4.000 0.000
C3 N4 #4 C8 #8 C7 2 39 63 64 0 -179.063 0.001 0.000 4.000 0.000
N4 C3 #3 C2 #2 H2 39 2 2 5 0 179.286 0.002 0.000 12.000 0.000
N4 N5 #5 C6 #6 C7 39 65 64 64 0 0.138 0.000 0.000 7.000 0.000
N4 N5 #5 C6 #6 H6 39 65 64 5 0 179.978 0.000 0.000 7.000 0.000
N4 C8 #8 N1 #1 C1_ 39 63 40 1 0 -170.503 0.098 0.000 3.600 0.000
N4 C8 #8 C7 #7 C6 39 63 64 64 0 -0.111 0.000 0.000 7.000 0.000
N4 C8 #8 C7 #7 C9 39 63 64 4 0 -179.325 0.001 0.000 7.000 0.000
N5 N4 #4 C3 #3 H3 65 39 2 5 1 0.470 0.000 0.000 6.000 0.000
N5 N4 #4 C8 #8 C7 65 39 63 64 0 0.213 0.000 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 65 64 64 63 0 -0.017 0.000 0.000 7.000 0.000
N5 C6 #6 C7 #7 C9 65 64 64 4 0 179.198 0.001 0.000 7.000 0.000
C6 N5 #5 N4 #4 C8 64 65 39 63 0 -0.212 0.000 0.000 4.000 0.000
C7 C8 #8 N1 #1 C1_ 64 63 40 1 0 9.033 0.089 0.000 3.600 0.000
C8 N1 #1 C2 #2 H2 63 40 2 5 0 -178.854 0.001 0.000 3.700 0.000
C8 N1 #1 C1_ #11 C2_ 63 40 1 1 0 80.086 0.063 0.000 0.000 0.250
C8 N1 #1 C1_ #11 O1_ 63 40 1 6 0 -161.305 0.055 0.000 0.000 0.250
C8 N1 #1 C1_ #11 H1_ 63 40 1 5 0 -43.543 0.044 0.000 0.000 0.250
C8 N4 #4 C3 #3 H3 63 39 2 5 1 179.478 0.000 0.000 6.000 0.000
C8 C7 #7 C6 #6 H6 63 64 64 5 0 -179.838 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 -10.181 0.116 0.000 3.700 0.000
C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -75.049 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 -37.267 0.283 0.144 -0.547 1.126
C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -161.422 0.010 0.639 -0.630 0.264
C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 -9.806 -0.551 0.000 0.243 -0.596
C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 111.763 1.157 -0.681 0.755 0.755
C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -130.184 0.818 0.571 0.319 0.570
C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 -14.623 -0.497 0.000 0.243 -0.596
C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -178.399 0.001 0.000 0.270 0.237
C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -87.689 0.879 0.103 0.681 0.332
C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 30.296 0.027 0.000 0.000 0.054
C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 147.075 0.017 0.639 -0.630 0.264
O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 152.908 0.720 0.408 1.397 0.961
O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 36.709 -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 -159.460 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 32.878 0.023 0.000 0.000 0.054
C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -83.321 -0.178 0.639 -0.630 0.264
C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 39.046 0.172 0.000 0.270 0.237
C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 -179.896 0.000 -0.688 1.757 0.477
C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 61.434 -0.013 0.639 -0.630 0.264
C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 -60.476 0.000 0.639 -0.630 0.264
O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -162.838 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 -84.273 1.946 0.408 1.397 0.961
O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 32.506 -0.172 -0.654 1.072 0.279
C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 80.252 -0.171 0.639 -0.630 0.264
C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -67.265 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 0 104.225 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 62.299 1.397 0.408 1.397 0.961
O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 -53.516 0.180 -0.654 1.072 0.279
O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -84.261 0.800 -0.654 1.072 0.279
O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 153.575 0.292 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 -56.371 0.238 -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 0.006 0.000 0.000 12.000 0.000
H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 159.539 -0.079 0.284 -1.386 0.314
H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 160.642 0.068 0.596 -0.276 0.346
H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 -43.902 -0.370 0.284 -1.386 0.314
H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 58.978 0.249 0.596 -0.276 0.346
H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -89.647 -1.089 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 -172.186 -0.011 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 65.903 -0.948 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 -165.393 0.040 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 12.9642
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
87.458 8.987 38.706 -29.719 75.726 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 27.913 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 32.324 4.053 0.067
C1_ #11 N9 #10 4.083 -0.065 0.041 -0.106 -29.056 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 12.546 4.053 0.067
C2_ #12 N9 #10 4.347 -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 3.274 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 2.219 -0.996 42.453 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 -12.844 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 1.228 -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 0.603 -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 0.022 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 -31.536 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.24767
Bond Stretching 2.93010
Angle Bending 5.12145
Out-of-Plane Bending -0.95498
Stretch-Bend 0.51968
Bond Torsion
Rotatable Bonds 5.56805
Ring Bonds 0.00000
Total Torsion 5.56805
Nonbonded
vdW Repulsion 53.02043
vdW Attraction -34.68463
Net vdW 18.33580
Electrostatic -33.76777
RMS gradient = 1.35E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.212 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 0.110 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 0.001 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 0.432 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 0.197 4.258
C8 #13 C10 #15 1 1 0 1.532 1.508 0.024 0.175 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 0.001 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 0.003 12.950
O3 #17 H4 #22 6 24 0 0.980 0.981 -0.001 0.000 7.403
TOTAL BOND STRAIN ENERGY = 2.9301
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 125.038 127.152 -2.114 0.090 0.907
O1 C1 #2 H3 7 3 5 0 122.789 123.439 -0.650 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 0 122.459 119.600 2.859 0.144 0.821
C1 N1 #3 H7 3 10 28 0 119.346 120.277 -0.931 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 0 112.166 109.960 2.206 0.110 1.050
N1 C2 #4 H8 10 1 5 0 109.179 107.646 1.533 0.038 0.740
C3 C2 #4 C4 3 1 1 0 109.615 107.517 2.098 0.074 0.777
C3 C2 #4 H8 3 1 5 0 108.098 108.385 -0.287 0.001 0.650
C4 C2 #4 H8 1 1 5 0 110.482 110.549 -0.067 0.000 0.636
C2 C3 #5 O2 1 3 7 0 122.204 124.410 -2.206 0.102 0.938
C2 C3 #5 N2 1 3 10 0 114.725 112.735 1.990 0.084 0.984
O2 C3 #5 N2 7 3 10 0 123.055 127.152 -4.097 0.343 0.907
C2 C4 #7 C5 1 1 1 0 112.402 109.608 2.794 0.143 0.851
C2 C4 #7 H1 1 1 5 0 108.911 110.549 -1.638 0.038 0.636
C2 C4 #7 H11 1 1 5 0 109.382 110.549 -1.167 0.019 0.636
C5 C4 #7 H1 1 1 5 0 109.725 110.549 -0.824 0.010 0.636
C5 C4 #7 H11 1 1 5 0 109.799 110.549 -0.750 0.008 0.636
H1 C4 #7 H11 5 1 5 0 106.441 108.836 -2.395 0.066 0.516
C4 C5 #8 S1 1 1 15 0 111.591 107.397 4.194 0.278 0.743
C4 C5 #8 H12 1 1 5 0 110.223 110.549 -0.326 0.001 0.636
C4 C5 #8 H15 1 1 5 0 111.450 110.549 0.901 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 0 109.286 109.609 -0.323 0.001 0.576
H12 C5 #8 H15 5 1 5 0 107.586 108.836 -1.250 0.018 0.516
C5 S1 #9 C6 1 15 1 0 99.719 97.335 2.384 0.203 1.654
S1 C6 #10 H13 15 1 5 0 110.894 109.609 1.285 0.021 0.576
S1 C6 #10 H17 15 1 5 0 108.968 109.609 -0.641 0.005 0.576
S1 C6 #10 H18 15 1 5 0 110.522 109.609 0.913 0.010 0.576
H13 C6 #10 H17 5 1 5 0 108.184 108.836 -0.652 0.005 0.516
H13 C6 #10 H18 5 1 5 0 109.822 108.836 0.986 0.011 0.516
H17 C6 #10 H18 5 1 5 0 108.378 108.836 -0.458 0.002 0.516
C3 N2 #11 C7 3 10 1 0 120.816 119.600 1.216 0.026 0.821
C3 N2 #11 H10 3 10 28 0 117.282 120.277 -2.995 0.115 0.575
C7 N2 #11 H10 1 10 28 0 115.621 120.066 -4.445 0.246 0.552
N2 C7 #12 C8 10 1 1 0 110.895 109.960 0.935 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 0 109.034 107.646 1.388 0.031 0.740
C8 C7 #12 C11 1 1 3 0 111.263 107.517 3.746 0.233 0.777
C8 C7 #12 H9 1 1 5 0 111.150 110.549 0.601 0.005 0.636
C11 C7 #12 H9 3 1 5 0 108.915 108.385 0.530 0.004 0.650
C7 C8 #13 C9 1 1 1 0 111.086 109.608 1.478 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 0 109.239 110.549 -1.310 0.024 0.636
C9 C8 #13 C10 1 1 1 0 108.876 109.608 -0.732 0.010 0.851
C9 C8 #13 H2 1 1 5 0 107.805 110.549 -2.744 0.107 0.636
C10 C8 #13 H2 1 1 5 0 107.768 110.549 -2.781 0.110 0.636
C8 C9 #14 H5 1 1 5 0 110.794 110.549 0.245 0.001 0.636
C8 C9 #14 H6 1 1 5 0 111.418 110.549 0.869 0.010 0.636
C8 C9 #14 H16 1 1 5 0 111.162 110.549 0.613 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 0 107.975 108.836 -0.861 0.008 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 0 111.379 110.549 0.830 0.010 0.636
C8 C10 #15 H19 1 1 5 0 110.807 110.549 0.258 0.001 0.636
C8 C10 #15 H20 1 1 5 0 111.241 110.549 0.692 0.007 0.636
H14 C10 #15 H19 5 1 5 0 107.017 108.836 -1.819 0.038 0.516
H14 C10 #15 H20 5 1 5 0 108.276 108.836 -0.560 0.004 0.516
H19 C10 #15 H20 5 1 5 0 107.951 108.836 -0.885 0.009 0.516
C7 C11 #16 O3 1 3 6 0 113.598 109.716 3.882 0.335 1.043
C7 C11 #16 O4 1 3 7 0 125.718 124.410 1.308 0.035 0.938
O3 C11 #16 O4 6 3 7 0 120.677 124.425 -3.748 0.365 1.155
C11 O3 #17 H4 3 6 24 0 104.688 111.948 -7.260 0.708 0.583
TOTAL ANGLE STRAIN ENERGY = 5.1215
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 125.038 -2.114 0.000 -0.002 0.771
N1 C1 #2 O1 10 3 7 0 125.038 -2.114 -0.003 0.005 0.353
O1 C1 #2 H3 7 3 5 0 122.789 -0.650 0.000 -0.001 0.805
H3 C1 #2 O1 5 3 7 0 122.789 -0.650 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 0 122.459 2.859 -0.003 -0.007 0.340
C2 N1 #3 C1 1 10 3 0 122.459 2.859 0.021 -0.003 -0.021
C1 N1 #3 H7 3 10 28 0 119.346 -0.931 -0.003 0.001 0.137
H7 N1 #3 C1 28 10 3 0 119.346 -0.931 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 0 112.166 2.206 0.021 0.040 0.338
C4 C2 #4 N1 1 1 10 0 112.166 2.206 0.027 0.028 0.187
N1 C2 #4 H8 10 1 5 0 109.179 1.533 0.021 0.021 0.261
H8 C2 #4 N1 5 1 10 0 109.179 1.533 0.004 0.001 0.043
C3 C2 #4 C4 3 1 1 0 109.615 2.098 0.050 0.024 0.092
C4 C2 #4 C3 1 1 3 0 109.615 2.098 0.027 0.030 0.211
C3 C2 #4 H8 3 1 5 0 108.098 -0.287 0.050 -0.006 0.157
H8 C2 #4 C3 5 1 3 0 108.098 -0.287 0.004 0.000 0.115
C4 C2 #4 H8 1 1 5 0 110.482 -0.067 0.027 -0.001 0.227
H8 C2 #4 C4 5 1 1 0 110.482 -0.067 0.004 0.000 0.070
C2 C3 #5 O2 1 3 7 0 122.204 -2.206 0.050 -0.043 0.154
O2 C3 #5 C2 7 3 1 0 122.204 -2.206 0.008 -0.039 0.856
C2 C3 #5 N2 1 3 10 0 114.725 1.990 0.050 0.056 0.223
N2 C3 #5 C2 10 3 1 0 114.725 1.990 0.010 0.037 0.732
O2 C3 #5 N2 7 3 10 0 123.055 -4.097 0.008 -0.066 0.771
N2 C3 #5 O2 10 3 7 0 123.055 -4.097 0.010 -0.037 0.353
C2 C4 #7 C5 1 1 1 0 112.402 2.794 0.027 0.039 0.206
C5 C4 #7 C2 1 1 1 0 112.402 2.794 0.019 0.028 0.206
C2 C4 #7 H1 1 1 5 0 108.911 -1.638 0.027 -0.025 0.227
H1 C4 #7 C2 5 1 1 0 108.911 -1.638 0.003 -0.001 0.070
C2 C4 #7 H11 1 1 5 0 109.382 -1.167 0.027 -0.018 0.227
H11 C4 #7 C2 5 1 1 0 109.382 -1.167 0.005 -0.001 0.070
C5 C4 #7 H1 1 1 5 0 109.725 -0.824 0.019 -0.009 0.227
H1 C4 #7 C5 5 1 1 0 109.725 -0.824 0.003 0.000 0.070
C5 C4 #7 H11 1 1 5 0 109.799 -0.750 0.019 -0.008 0.227
H11 C4 #7 C5 5 1 1 0 109.799 -0.750 0.005 -0.001 0.070
H1 C4 #7 H11 5 1 5 0 106.441 -2.395 0.003 -0.002 0.115
H11 C4 #7 H1 5 1 5 0 106.441 -2.395 0.005 -0.004 0.115
C4 C5 #8 S1 1 1 15 0 111.591 4.194 0.019 0.028 0.139
S1 C5 #8 C4 15 1 1 0 111.591 4.194 0.022 0.049 0.217
C4 C5 #8 H12 1 1 5 0 110.223 -0.326 0.019 -0.004 0.227
H12 C5 #8 C4 5 1 1 0 110.223 -0.326 0.001 0.000 0.070
C4 C5 #8 H15 1 1 5 0 111.450 0.901 0.019 0.010 0.227
H15 C5 #8 C4 5 1 1 0 111.450 0.901 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 0 109.286 -0.323 0.022 -0.004 0.255
H15 C5 #8 S1 5 1 15 0 109.286 -0.323 0.002 0.000 0.018
H12 C5 #8 H15 5 1 5 0 107.586 -1.250 0.001 0.000 0.115
H15 C5 #8 H12 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115
C5 S1 #9 C6 1 15 1 0 99.719 2.384 0.022 0.016 0.125
C6 S1 #9 C5 1 15 1 0 99.719 2.384 0.005 0.004 0.125
S1 C6 #10 H13 15 1 5 0 110.894 1.285 0.005 0.004 0.255
H13 C6 #10 S1 5 1 15 0 110.894 1.285 -0.001 0.000 0.018
S1 C6 #10 H17 15 1 5 0 108.968 -0.641 0.005 -0.002 0.255
H17 C6 #10 S1 5 1 15 0 108.968 -0.641 0.000 0.000 0.018
S1 C6 #10 H18 15 1 5 0 110.522 0.913 0.005 0.003 0.255
H18 C6 #10 S1 5 1 15 0 110.522 0.913 0.000 0.000 0.018
H13 C6 #10 H17 5 1 5 0 108.184 -0.652 -0.001 0.000 0.115
H17 C6 #10 H13 5 1 5 0 108.184 -0.652 0.000 0.000 0.115
H13 C6 #10 H18 5 1 5 0 109.822 0.986 -0.001 0.000 0.115
H18 C6 #10 H13 5 1 5 0 109.822 0.986 0.000 0.000 0.115
H17 C6 #10 H18 5 1 5 0 108.378 -0.458 0.000 0.000 0.115
H18 C6 #10 H17 5 1 5 0 108.378 -0.458 0.000 0.000 0.115
C3 N2 #11 C7 3 10 1 0 120.816 1.216 0.010 0.011 0.340
C7 N2 #11 C3 1 10 3 0 120.816 1.216 0.033 -0.002 -0.021
C3 N2 #11 H10 3 10 28 0 117.282 -2.995 0.010 -0.011 0.137
H10 N2 #11 C3 28 10 3 0 117.282 -2.995 -0.001 0.001 0.066
C7 N2 #11 H10 1 10 28 0 115.621 -4.445 0.033 -0.057 0.155
H10 N2 #11 C7 28 10 1 0 115.621 -4.445 -0.001 -0.001 -0.051
N2 C7 #12 C8 10 1 1 0 110.895 0.935 0.033 0.026 0.338
C8 C7 #12 N2 1 1 10 0 110.895 0.935 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 0 109.034 1.388 0.033 0.030 0.261
H9 C7 #12 N2 5 1 10 0 109.034 1.388 0.003 0.000 0.043
C8 C7 #12 C11 1 1 3 0 111.263 3.746 0.035 0.070 0.211
C11 C7 #12 C8 3 1 1 0 111.263 3.746 0.039 0.034 0.092
C8 C7 #12 H9 1 1 5 0 111.150 0.601 0.035 0.012 0.227
H9 C7 #12 C8 5 1 1 0 111.150 0.601 0.003 0.000 0.070
C11 C7 #12 H9 3 1 5 0 108.915 0.530 0.039 0.008 0.157
H9 C7 #12 C11 5 1 3 0 108.915 0.530 0.003 0.000 0.115
C7 C8 #13 C9 1 1 1 0 111.086 1.478 0.035 0.027 0.206
C9 C8 #13 C7 1 1 1 0 111.086 1.478 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 0 109.239 -1.310 0.035 -0.026 0.227
H2 C8 #13 C7 5 1 1 0 109.239 -1.310 0.005 -0.001 0.070
C9 C8 #13 C10 1 1 1 0 108.876 -0.732 0.026 -0.010 0.206
C10 C8 #13 C9 1 1 1 0 108.876 -0.732 0.024 -0.009 0.206
C9 C8 #13 H2 1 1 5 0 107.805 -2.744 0.026 -0.041 0.227
H2 C8 #13 C9 5 1 1 0 107.805 -2.744 0.005 -0.003 0.070
C10 C8 #13 H2 1 1 5 0 107.768 -2.781 0.024 -0.039 0.227
H2 C8 #13 C10 5 1 1 0 107.768 -2.781 0.005 -0.003 0.070
C8 C9 #14 H5 1 1 5 0 110.794 0.245 0.026 0.004 0.227
H5 C9 #14 C8 5 1 1 0 110.794 0.245 0.002 0.000 0.070
C8 C9 #14 H6 1 1 5 0 111.418 0.869 0.026 0.013 0.227
H6 C9 #14 C8 5 1 1 0 111.418 0.869 0.002 0.000 0.070
C8 C9 #14 H16 1 1 5 0 111.162 0.613 0.026 0.009 0.227
H16 C9 #14 C8 5 1 1 0 111.162 0.613 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 0 107.975 -0.861 0.002 -0.001 0.115
H16 C9 #14 H5 5 1 5 0 107.975 -0.861 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 0 111.379 0.830 0.024 0.012 0.227
H14 C10 #15 C8 5 1 1 0 111.379 0.830 0.001 0.000 0.070
C8 C10 #15 H19 1 1 5 0 110.807 0.258 0.024 0.004 0.227
H19 C10 #15 C8 5 1 1 0 110.807 0.258 0.003 0.000 0.070
C8 C10 #15 H20 1 1 5 0 111.241 0.692 0.024 0.010 0.227
H20 C10 #15 C8 5 1 1 0 111.241 0.692 0.002 0.000 0.070
H14 C10 #15 H19 5 1 5 0 107.017 -1.819 0.001 -0.001 0.115
H19 C10 #15 H14 5 1 5 0 107.017 -1.819 0.003 -0.001 0.115
H14 C10 #15 H20 5 1 5 0 108.276 -0.560 0.001 0.000 0.115
H20 C10 #15 H14 5 1 5 0 108.276 -0.560 0.002 0.000 0.115
H19 C10 #15 H20 5 1 5 0 107.951 -0.885 0.003 -0.001 0.115
H20 C10 #15 H19 5 1 5 0 107.951 -0.885 0.002 -0.001 0.115
C7 C11 #16 O3 1 3 6 0 113.598 3.882 0.039 0.130 0.338
O3 C11 #16 C7 6 3 1 0 113.598 3.882 -0.008 -0.061 0.732
C7 C11 #16 O4 1 3 7 0 125.718 1.308 0.039 0.020 0.154
O4 C11 #16 C7 7 3 1 0 125.718 1.308 0.002 0.005 0.856
O3 C11 #16 O4 6 3 7 0 120.677 -3.748 -0.008 0.039 0.494
O4 C11 #16 O3 7 3 6 0 120.677 -3.748 0.002 -0.009 0.578
C11 O3 #17 H4 3 6 24 0 104.688 -7.260 -0.008 0.033 0.215
H4 O3 #17 C11 24 6 3 0 104.688 -7.260 -0.001 0.001 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5197
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -0.485 0.001 0.102
O1 C1 H3 N1 #3 7 3 5 10 0.472 0.000 0.102
N1 C1 H3 O1 #1 10 3 5 7 -0.429 0.000 0.102
C1 N1 C2 H7 #25 3 10 1 28 11.508 -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 1.261 0.004 0.129
C2 C3 N2 O2 #6 1 3 10 7 -1.175 0.004 0.129
O2 C3 N2 C2 #4 7 3 10 1 1.273 0.005 0.129
C3 N2 C7 H10 #28 3 10 1 28 25.569 -0.287 -0.020
C3 N2 H10 C7 #12 3 10 28 1 -24.649 -0.266 -0.020
C7 N2 H10 C3 #5 1 10 28 3 24.273 -0.258 -0.020
C7 C11 O3 O4 #18 1 3 6 7 -0.775 0.002 0.141
C7 C11 O4 O3 #17 1 3 7 6 0.875 0.002 0.141
O3 C11 O4 C7 #12 6 3 7 1 -0.826 0.002 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9550
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 -5.343 -0.408 -0.319 6.294 -0.147
O1 C1 #2 N1 #3 H7 7 3 10 28 0 -172.113 0.081 1.435 4.975 -0.454
C1 N1 #3 C2 #4 C3 3 10 1 3 0 -139.741 0.440 3.100 -2.529 1.494
C1 N1 #3 C2 #4 C4 3 10 1 1 0 99.913 0.957 -1.027 0.694 0.948
C1 N1 #3 C2 #4 H8 3 10 1 5 0 -22.890 -1.796 -2.099 1.363 0.021
N1 C2 #4 C3 #5 O2 10 1 3 7 0 -20.905 2.244 0.338 2.772 2.145
N1 C2 #4 C3 #5 N2 10 1 3 10 0 160.483 0.445 0.548 0.000 1.795
N1 C2 #4 C4 #7 C5 10 1 1 1 0 -68.167 0.014 0.000 0.000 0.300
N1 C2 #4 C4 #7 H1 10 1 1 5 0 170.024 0.028 0.000 0.000 0.427
N1 C2 #4 C4 #7 H11 10 1 1 5 0 54.069 0.010 0.000 0.000 0.427
C2 N1 #3 C1 #2 H3 1 10 3 5 0 175.180 0.072 -0.183 6.314 1.753
C2 C3 #5 N2 #11 C7 1 3 10 1 0 168.769 0.282 0.647 6.159 0.507
C2 C3 #5 N2 #11 H10 1 3 10 28 0 17.822 1.327 -0.294 5.805 1.342
C2 C4 #7 C5 #8 S1 1 1 1 15 0 -178.188 0.001 -0.714 0.698 0.000
C2 C4 #7 C5 #8 H12 1 1 1 5 0 63.685 -0.043 0.639 -0.630 0.264
C2 C4 #7 C5 #8 H15 1 1 1 5 0 -55.701 0.073 0.639 -0.630 0.264
C3 C2 #4 N1 #3 H7 3 1 10 28 0 27.328 0.363 0.079 0.280 0.402
C3 C2 #4 C4 #7 C5 3 1 1 1 0 172.918 0.003 0.066 -0.156 0.143
C3 C2 #4 C4 #7 H1 3 1 1 5 0 51.109 -0.173 -0.256 0.058 0.000
C3 C2 #4 C4 #7 H11 3 1 1 5 0 -64.846 -0.135 -0.256 0.058 0.000
C3 N2 #11 C7 #12 C8 3 10 1 1 0 149.610 0.591 -1.027 0.694 0.948
C3 N2 #11 C7 #12 C11 3 10 1 3 0 -89.877 -0.233 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 0 101.053 0.719 0.825 0.139 0.325
O2 C3 #5 C2 #4 H8 7 3 1 5 0 -138.465 -0.294 0.659 -1.407 0.308
O2 C3 #5 N2 #11 C7 7 3 10 1 0 -9.830 -0.271 -0.319 6.294 -0.147
O2 C3 #5 N2 #11 H10 7 3 10 28 0 -160.777 0.474 1.435 4.975 -0.454
C4 C2 #4 N1 #3 H7 1 1 10 28 0 -93.018 0.071 0.552 -0.380 0.326
C4 C2 #4 C3 #5 N2 1 1 3 10 0 -77.559 0.770 -0.927 1.112 1.388
C4 C5 #8 S1 #9 C6 1 1 15 1 0 76.210 -0.420 -1.047 0.170 0.398
C5 C4 #7 C2 #4 H8 1 1 1 5 0 53.896 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 55.387 0.746 1.143 -0.231 0.447
S1 C5 #8 C4 #7 H1 15 1 1 5 0 -56.843 0.434 1.142 -0.644 0.367
S1 C5 #8 C4 #7 H11 15 1 1 5 0 59.813 0.377 1.142 -0.644 0.367
C6 S1 #9 C5 #8 H12 1 15 1 5 0 -163.457 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 42.924 -0.019 -0.412 0.693 0.087
N2 C7 #12 C8 #13 C9 10 1 1 1 0 -58.601 0.000 0.000 0.000 0.300
N2 C7 #12 C8 #13 C10 10 1 1 1 0 179.462 0.000 0.000 0.000 0.300
N2 C7 #12 C8 #13 H2 10 1 1 5 0 60.194 0.000 0.000 0.000 0.427
N2 C7 #12 C11 #16 O3 10 1 3 6 0 146.347 0.301 0.000 0.400 0.300
N2 C7 #12 C11 #16 O4 10 1 3 7 0 -34.608 2.019 0.338 2.772 2.145
C7 C8 #13 C9 #14 H5 1 1 1 5 0 -178.738 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 -58.674 0.026 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H14 1 1 1 5 0 -64.625 -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 56.269 0.064 0.639 -0.630 0.264
C7 C11 #16 O3 #17 H4 1 3 6 24 0 -178.161 0.004 -1.166 5.078 -0.545
C8 C7 #12 N2 #11 H10 1 1 10 28 0 -58.988 0.139 0.552 -0.380 0.326
C8 C7 #12 C11 #16 O3 1 1 3 6 0 -93.382 -0.268 -0.117 -0.333 0.202
C8 C7 #12 C11 #16 O4 1 1 3 7 0 85.663 0.708 0.825 0.139 0.325
C9 C8 #13 C7 #12 C11 1 1 1 3 0 -175.566 0.001 0.066 -0.156 0.143
C9 C8 #13 C7 #12 H9 1 1 1 5 0 62.866 -0.032 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H14 1 1 1 5 0 172.179 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 62.497 -0.074 0.066 -0.156 0.143
C10 C8 #13 C7 #12 H9 1 1 1 5 0 -59.072 0.020 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H5 1 1 1 5 0 -55.042 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 65.023 -0.059 0.639 -0.630 0.264
C11 C7 #12 N2 #11 H10 3 1 10 28 0 61.525 0.275 0.079 0.280 0.402
C11 C7 #12 C8 #13 H2 3 1 1 5 0 -56.771 -0.158 -0.256 0.058 0.000
O3 C11 #16 C7 #12 H9 6 3 1 5 0 29.480 0.018 0.000 -0.624 0.330
O4 C11 #16 C7 #12 H9 7 3 1 5 0 -151.475 -0.139 0.659 -1.407 0.308
O4 C11 #16 O3 #17 H4 7 3 6 24 0 2.741 1.617 1.662 6.152 -0.058
H1 C4 #7 C2 #4 H8 5 1 1 5 0 -67.913 -0.981 0.284 -1.386 0.314
H1 C4 #7 C5 #8 H12 5 1 1 5 0 -174.970 -0.005 0.284 -1.386 0.314
H1 C4 #7 C5 #8 H15 5 1 1 5 0 65.644 -0.943 0.284 -1.386 0.314
H2 C8 #13 C7 #12 H9 5 1 1 5 0 -178.340 -0.001 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H5 5 1 1 5 0 61.608 -0.863 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H6 5 1 1 5 0 -57.658 -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 55.506 -0.715 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H19 5 1 1 5 0 -63.504 -0.902 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H20 5 1 1 5 0 176.401 -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 0 176.131 -0.003 0.284 -1.386 0.314
H9 C7 #12 N2 #11 H10 5 1 10 28 0 178.311 0.000 -0.616 0.000 0.274
H11 C4 #7 C5 #8 H12 5 1 1 5 0 -58.314 -0.786 0.284 -1.386 0.314
H11 C4 #7 C5 #8 H15 5 1 1 5 0 -177.699 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.5680
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.864 18.336 53.020 -34.685 -33.768 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 3.404 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 3.443 0.045 0.383 -0.338 12.465 3.961 0.068
C5 #8 N1 #3 3.084 0.535 1.191 -0.656 -13.345 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 3.133 0.411 1.003 -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 1.846 -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 4.411 -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 32.976 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 -29.856 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 1.233 2.190 -0.958 36.871 3.717 0.070
O4 #18 C8 #13 3.272 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 3.225 -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 0.181 -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 0.512 0.915 -0.402 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 3.262 -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 0.417 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 0.634 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 -0.240 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 2.313 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 -0.035 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.10908
Bond Stretching 3.05591
Angle Bending 5.85534
Out-of-Plane Bending -0.14991
Stretch-Bend 0.63008
Bond Torsion
Rotatable Bonds 3.82065
Ring Bonds -1.13828
Total Torsion 2.68237
Nonbonded
vdW Repulsion 65.41531
vdW Attraction -32.68124
Net vdW 32.73406
Electrostatic -17.69877
RMS gradient = 1.86E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.333 6.110
C3 #3 N7 #7 3 9 0 1.302 1.290 0.012 0.105 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 0.448 4.488
C10 #10 C11 #11 37 37 0 1.402 1.374 0.028 0.288 5.573
C10 #10 C15 #15 37 37 0 1.402 1.374 0.028 0.291 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 0.161 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 0.201 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 0.002 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 = 3.0559
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 112.623 111.230 1.393 0.062 1.480
O1 S2 #2 C3 6 15 3 0 97.316 94.075 3.241 0.406 1.804
S2 C3 #3 N4 15 3 40 0 117.125 117.388 -0.263 0.002 1.066
S2 C3 #3 N7 15 3 9 0 122.412 119.679 2.733 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 0 121.339 118.319 3.020 0.197 1.007
C3 N4 #4 C16 3 40 1 0 118.232 118.319 -0.087 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 0 112.368 108.678 3.690 0.329 1.130
N4 C5 #5 H51 40 1 5 0 108.059 109.870 -1.811 0.052 0.719
N4 C5 #5 H52 40 1 5 0 110.212 109.870 0.342 0.002 0.719
C6 C5 #5 H51 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
C6 C5 #5 H52 1 1 5 0 108.788 110.549 -1.761 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 0 107.661 108.133 -0.472 0.005 0.992
O1 C6 #6 H61 6 1 5 0 107.927 108.577 -0.650 0.007 0.781
O1 C6 #6 H62 6 1 5 0 111.406 108.577 2.829 0.134 0.781
C5 C6 #6 H61 1 1 5 0 109.885 110.549 -0.664 0.006 0.636
C5 C6 #6 H62 1 1 5 0 112.302 110.549 1.753 0.042 0.636
H61 C6 #6 H62 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
C3 N7 #7 C8 3 9 3 1 119.158 111.488 7.670 1.470 1.204
N7 C8 #8 O9 9 3 7 1 123.526 127.084 -3.558 0.326 1.147
N7 C8 #8 C10 9 3 37 2 116.563 114.740 1.823 0.076 1.060
O9 C8 #8 C10 7 3 37 1 119.863 119.968 -0.105 0.000 0.734
C8 C10 #10 C11 3 37 37 1 119.084 114.475 4.609 0.360 0.798
C8 C10 #10 C15 3 37 37 1 121.464 114.475 6.989 0.813 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 0 120.249 119.977 0.272 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 0 119.536 120.571 -1.035 0.013 0.563
C11 C12 #12 C13 37 37 37 0 119.995 119.977 0.018 0.000 0.669
C11 C12 #12 H12 37 37 5 0 119.895 120.571 -0.676 0.006 0.563
C13 C12 #12 H12 37 37 5 0 120.110 120.571 -0.461 0.003 0.563
C12 C13 #13 C14 37 37 37 0 120.104 119.977 0.127 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.913 120.571 -0.658 0.005 0.563
C14 C13 #13 H13 37 37 5 0 119.983 120.571 -0.588 0.004 0.563
C13 C14 #14 C15 37 37 37 0 120.073 119.977 0.096 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 0 119.971 120.571 -0.600 0.004 0.563
C10 C15 #15 C14 37 37 37 0 120.127 119.977 0.150 0.000 0.669
C10 C15 #15 H15 37 37 5 0 120.739 120.571 0.168 0.000 0.563
C14 C15 #15 H15 37 37 5 0 119.133 120.571 -1.438 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 0 110.996 109.870 1.126 0.020 0.719
H161 C16 #16 H162 5 1 5 0 108.324 108.836 -0.512 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 0 106.820 108.836 -2.016 0.047 0.516
TOTAL ANGLE STRAIN ENERGY = 5.8553
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 112.623 1.393 0.006 0.011 0.500
C6 O1 #1 S2 1 6 15 0 112.623 1.393 0.005 0.005 0.300
O1 S2 #2 C3 6 15 3 0 97.316 3.241 0.006 0.015 0.300
C3 S2 #2 O1 3 15 6 0 97.316 3.241 0.043 0.105 0.300
S2 C3 #3 N4 15 3 40 0 117.125 -0.263 0.043 -0.014 0.500
N4 C3 #3 S2 40 3 15 0 117.125 -0.263 0.028 -0.006 0.300
S2 C3 #3 N7 15 3 9 0 122.412 2.733 0.043 0.147 0.500
N7 C3 #3 S2 9 3 15 0 122.412 2.733 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 -0.159 0.680
C3 N4 #4 C5 3 40 1 0 121.339 3.020 0.028 0.064 0.300
C5 N4 #4 C3 1 40 3 0 121.339 3.020 0.025 0.056 0.300
C3 N4 #4 C16 3 40 1 0 118.232 -0.087 0.028 -0.002 0.300
C16 N4 #4 C3 1 40 3 0 118.232 -0.087 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 0 112.368 3.690 0.025 0.068 0.300
C6 C5 #5 N4 1 1 40 0 112.368 3.690 0.014 0.039 0.300
N4 C5 #5 H51 40 1 5 0 108.059 -1.811 0.025 -0.038 0.335
H51 C5 #5 N4 5 1 40 0 108.059 -1.811 0.004 0.000 0.023
N4 C5 #5 H52 40 1 5 0 110.212 0.342 0.025 0.007 0.335
H52 C5 #5 N4 5 1 40 0 110.212 0.342 0.003 0.000 0.023
C6 C5 #5 H51 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227
H51 C5 #5 C6 5 1 1 0 109.463 -1.086 0.004 -0.001 0.070
C6 C5 #5 H52 1 1 5 0 108.788 -1.761 0.014 -0.014 0.227
H52 C5 #5 C6 5 1 1 0 108.788 -1.761 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 0 107.661 -0.472 0.005 -0.002 0.417
C5 C6 #6 O1 1 1 6 0 107.661 -0.472 0.014 -0.003 0.173
O1 C6 #6 H61 6 1 5 0 107.927 -0.650 0.005 -0.003 0.436
H61 C6 #6 O1 5 1 6 0 107.927 -0.650 0.002 0.000 0.013
O1 C6 #6 H62 6 1 5 0 111.406 2.829 0.005 0.015 0.436
H62 C6 #6 O1 5 1 6 0 111.406 2.829 0.005 0.000 0.013
C5 C6 #6 H61 1 1 5 0 109.885 -0.664 0.014 -0.005 0.227
H61 C6 #6 C5 5 1 1 0 109.885 -0.664 0.002 0.000 0.070
C5 C6 #6 H62 1 1 5 0 112.302 1.753 0.014 0.014 0.227
H62 C6 #6 C5 5 1 1 0 112.302 1.753 0.005 0.001 0.070
H61 C6 #6 H62 5 1 5 0 107.578 -1.258 0.002 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.578 -1.258 0.005 -0.002 0.115
C3 N7 #7 C8 3 9 3 1 119.158 7.670 0.012 0.070 0.300
C8 N7 #7 C3 3 9 3 1 119.158 7.670 0.006 0.036 0.300
N7 C8 #8 O9 9 3 7 2 123.526 -3.558 0.006 -0.017 0.300
O9 C8 #8 N7 7 3 9 2 123.526 -3.558 0.004 -0.010 0.300
N7 C8 #8 C10 9 3 37 3 116.563 1.823 0.006 0.009 0.300
C10 C8 #8 N7 37 3 9 3 116.563 1.823 0.039 0.053 0.300
O9 C8 #8 C10 7 3 37 2 119.863 -0.105 0.004 -0.001 0.707
C10 C8 #8 O9 37 3 7 2 119.863 -0.105 0.039 0.000 0.007
C8 C10 #10 C11 3 37 37 1 119.084 4.609 0.039 0.080 0.179
C11 C10 #10 C8 37 37 3 1 119.084 4.609 0.028 0.069 0.217
C8 C10 #10 C15 3 37 37 1 121.464 6.989 0.039 0.122 0.179
C15 C10 #10 C8 37 37 3 1 121.464 6.989 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 0 120.249 0.272 0.028 -0.008 -0.411
C12 C11 #11 C10 37 37 37 0 120.249 0.272 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 0 119.536 -1.035 0.022 -0.014 0.250
H11 C11 #11 C12 5 37 37 0 119.536 -1.035 0.004 -0.003 0.279
C11 C12 #12 C13 37 37 37 0 119.995 0.018 0.022 0.000 -0.411
C13 C12 #12 C11 37 37 37 0 119.995 0.018 0.020 0.000 -0.411
C11 C12 #12 H12 37 37 5 0 119.895 -0.676 0.022 -0.009 0.250
H12 C12 #12 C11 5 37 37 0 119.895 -0.676 0.003 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 120.110 -0.461 0.020 -0.006 0.250
H12 C12 #12 C13 5 37 37 0 120.110 -0.461 0.003 -0.001 0.279
C12 C13 #13 C14 37 37 37 0 120.104 0.127 0.020 -0.003 -0.411
C14 C13 #13 C12 37 37 37 0 120.104 0.127 0.021 -0.003 -0.411
C12 C13 #13 H13 37 37 5 0 119.913 -0.658 0.020 -0.008 0.250
H13 C13 #13 C12 5 37 37 0 119.913 -0.658 0.003 -0.002 0.279
C14 C13 #13 H13 37 37 5 0 119.983 -0.588 0.021 -0.008 0.250
H13 C13 #13 C14 5 37 37 0 119.983 -0.588 0.003 -0.001 0.279
C13 C14 #14 C15 37 37 37 0 120.073 0.096 0.021 -0.002 -0.411
C15 C14 #14 C13 37 37 37 0 120.073 0.096 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 0 119.971 -0.600 0.023 -0.009 0.250
H14 C14 #14 C15 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279
C10 C15 #15 C14 37 37 37 0 120.127 0.150 0.028 -0.004 -0.411
C14 C15 #15 C10 37 37 37 0 120.127 0.150 0.023 -0.004 -0.411
C10 C15 #15 H15 37 37 5 0 120.739 0.168 0.028 0.003 0.250
H15 C15 #15 C10 5 37 37 0 120.739 0.168 0.003 0.000 0.279
C14 C15 #15 H15 37 37 5 0 119.133 -1.438 0.023 -0.021 0.250
H15 C15 #15 C14 5 37 37 0 119.133 -1.438 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 0 110.996 1.126 0.016 0.015 0.335
H163 C16 #16 N4 5 1 40 0 110.996 1.126 0.002 0.000 0.023
H161 C16 #16 H162 5 1 5 0 108.324 -0.512 0.002 0.000 0.115
H162 C16 #16 H161 5 1 5 0 108.324 -0.512 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 0 106.820 -2.016 0.002 -0.001 0.115
H163 C16 #16 H162 5 1 5 0 106.820 -2.016 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6301
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -1.326 0.005 0.130
S2 C3 N7 N4 #4 15 3 9 40 1.398 0.006 0.130
N4 C3 N7 S2 #2 40 3 9 15 -1.369 0.005 0.130
C3 N4 C5 C16 #16 3 40 1 1 25.920 -0.074 -0.005
C3 N4 C16 C5 #5 3 40 1 1 -25.072 -0.069 -0.005
C5 N4 C16 C3 #3 1 40 1 3 24.129 -0.064 -0.005
N7 C8 O9 C10 #10 9 3 7 37 2.254 0.014 0.130
N7 C8 C10 O9 #9 9 3 37 7 -2.101 0.013 0.130
O9 C8 C10 N7 #7 7 3 37 9 2.167 0.013 0.130
C8 C10 C11 C15 #15 3 37 37 37 -0.114 0.000 0.027
C8 C10 C15 C11 #11 3 37 37 37 0.117 0.000 0.027
C11 C10 C15 C8 #8 37 37 37 3 -0.114 0.000 0.027
C10 C11 C12 H11 #21 37 37 37 5 0.095 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 -0.095 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.094 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 -0.061 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 0.060 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 -0.061 0.000 0.015
C13 C14 C15 H14 #24 37 37 37 5 -0.074 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 0.074 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 -0.074 0.000 0.015
C10 C15 C14 H15 #25 37 37 37 5 0.262 0.000 0.015
C10 C15 H15 C14 #14 37 37 5 37 -0.264 0.000 0.015
C14 C15 H15 C10 #10 37 37 5 37 0.260 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1499
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 39.432 0.574 0.000 1.423 0.000
O1 S2 #2 C3 #3 N7 6 15 3 9 0 -142.138 0.536 0.000 1.423 0.000
O1 C6 #6 C5 #5 N4 6 1 1 40 0 -58.495 0.000 0.000 0.000 0.300
O1 C6 #6 C5 #5 H51 6 1 1 5 0 61.568 0.347 -0.654 1.072 0.279
O1 C6 #6 C5 #5 H52 6 1 1 5 0 179.186 0.000 -0.654 1.072 0.279
S2 O1 #1 C6 #6 C5 15 6 1 1 0 75.223 0.030 0.000 0.000 0.200
S2 O1 #1 C6 #6 H61 15 6 1 5 0 -166.210 0.025 0.000 0.000 0.200
S2 O1 #1 C6 #6 H62 15 6 1 5 0 -48.321 0.018 0.000 0.000 0.200
S2 C3 #3 N4 #4 C5 15 3 40 1 0 -34.891 1.276 0.000 3.900 0.000
S2 C3 #3 N4 #4 C16 15 3 40 1 0 174.854 0.031 0.000 3.900 0.000
S2 C3 #3 N7 #7 C8 15 3 9 3 0 -1.485 0.011 0.000 16.000 0.000
C3 S2 #2 O1 #1 C6 3 15 6 1 0 -61.007 -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 72.150 0.024 0.000 0.000 0.250
C3 N4 #4 C16 #16 H162 3 40 1 5 0 -167.603 0.025 0.000 0.000 0.250
C3 N4 #4 C16 #16 H163 3 40 1 5 0 -48.954 0.020 0.000 0.000 0.250
C3 N7 #7 C8 #8 O9 3 9 3 7 1 -78.238 1.725 0.000 1.800 0.000
C3 N7 #7 C8 #8 C10 3 9 3 37 1 104.282 1.690 0.000 1.800 0.000
N4 C3 #3 N7 #7 C8 40 3 9 3 0 176.894 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 64.501 0.004 0.000 0.000 0.300
C5 N4 #4 C3 #3 N7 1 40 3 9 0 146.646 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 40.042 0.062 0.000 0.000 0.250
C5 N4 #4 C16 #16 H163 1 40 1 5 0 158.692 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 -3.609 0.015 0.000 3.900 0.000
N7 C8 #8 C10 #10 C11 9 3 37 37 1 -175.923 0.013 0.000 2.500 0.000
N7 C8 #8 C10 #10 C15 9 3 37 37 1 3.943 0.012 0.000 2.500 0.000
C8 C10 #10 C11 #11 C12 3 37 37 37 0 179.723 0.000 0.000 7.000 0.000
C8 C10 #10 C11 #11 H11 3 37 37 5 0 -0.167 0.000 0.000 7.000 0.000
C8 C10 #10 C15 #15 C14 3 37 37 37 0 -179.728 0.000 0.000 7.000 0.000
C8 C10 #10 C15 #15 H15 3 37 37 5 0 0.578 0.001 0.000 7.000 0.000
O9 C8 #8 C10 #10 C11 7 3 37 37 1 6.499 0.029 0.000 2.256 0.000
O9 C8 #8 C10 #10 C15 7 3 37 37 1 -173.634 0.028 0.000 2.256 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.938 0.000 0.000 7.000 0.000
C10 C15 #15 C14 #14 C13 37 37 37 37 0 -0.035 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 0.138 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 0.054 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.985 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 C15 37 37 37 37 0 -0.146 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 -0.062 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 0 179.665 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.957 0.000 0.000 7.000 0.000
C15 C10 #10 C11 #11 H11 37 37 37 5 0 179.964 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.992 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 -55.734 -0.721 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H62 5 1 1 5 0 -175.435 -0.004 0.284 -1.386 0.314
H52 C5 #5 C6 #6 H61 5 1 1 5 0 61.884 -0.869 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 -0.047 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.027 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.077 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.250 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.6824
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.856 32.734 65.415 -32.681 -17.699 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 -0.128 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 4.439 6.983 -2.544 -7.737 4.198 0.129
C8 #8 N4 #4 3.597 -0.035 0.217 -0.252 -37.397 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 1.734 2.810 -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 -7.965 4.095 0.067
C13 #13 C10 #10 2.799 3.898 5.730 -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 5.862 -1.864 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 5.823 -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 3.249 -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 2.817 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 0.096 -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 0.792 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 -0.384 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 0.465 0.858 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.52122
Bond Stretching 2.00595
Angle Bending 3.15748
Out-of-Plane Bending 0.00701
Stretch-Bend 0.07253
Bond Torsion
Rotatable Bonds 3.22588
Ring Bonds -0.14422
Total Torsion 3.08166
Nonbonded
vdW Repulsion 38.27429
vdW Attraction -19.90317
Net vdW 18.37112
Electrostatic 37.82546
RMS gradient = 1.79E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.314 5.573
C10 #2 C9 #13 37 37 0 1.399 1.374 0.025 0.231 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 1.344 1.333 0.011 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 0.341 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 0.119 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 0.122 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 = 2.0059
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 121.264 120.924 0.340 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 0 108.724 107.066 1.658 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 0 120.951 119.977 0.974 0.014 0.669
C5 C10 #2 H10 37 37 5 0 121.194 120.571 0.623 0.005 0.563
C9 C10 #2 H10 37 37 5 0 117.847 120.571 -2.724 0.093 0.563
S1 C1 #5 C2 18 1 2 0 103.982 105.110 -1.128 0.033 1.188
S1 C1 #5 H11 18 1 5 0 108.587 106.855 1.732 0.043 0.663
S1 C1 #5 H12 18 1 5 0 107.896 106.855 1.041 0.016 0.663
C2 C1 #5 H11 2 1 5 0 112.205 110.292 1.913 0.050 0.632
C2 C1 #5 H12 2 1 5 0 112.569 110.292 2.277 0.071 0.632
H11 C1 #5 H12 5 1 5 0 111.188 108.836 2.352 0.062 0.516
C1 C2 #6 C3 1 2 2 0 116.368 122.141 -5.773 0.511 0.672
C1 C2 #6 C5 1 2 37 1 119.902 116.064 3.838 0.227 0.721
C3 C2 #6 C5 2 2 37 1 123.724 117.508 6.216 0.485 0.598
C2 C3 #7 C4 2 2 1 0 117.426 122.141 -4.715 0.338 0.672
C2 C3 #7 H3 2 2 5 0 123.539 121.004 2.535 0.074 0.535
C4 C3 #7 H3 1 2 5 0 119.032 120.108 -1.076 0.011 0.446
S1 C4 #8 C3 18 1 2 0 103.884 105.110 -1.226 0.039 1.188
S1 C4 #8 H41 18 1 5 0 109.148 106.855 2.293 0.075 0.663
S1 C4 #8 H42 18 1 5 0 109.260 106.855 2.405 0.083 0.663
C3 C4 #8 H41 2 1 5 0 111.692 110.292 1.400 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 0 111.073 108.836 2.237 0.056 0.516
C10 C5 #9 C2 37 37 2 1 121.015 119.695 1.320 0.027 0.712
C10 C5 #9 C6 37 37 37 0 118.036 119.977 -1.941 0.056 0.669
C2 C5 #9 C6 2 37 37 1 120.930 119.695 1.235 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 0 120.800 120.571 0.229 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 0 120.080 119.977 0.103 0.000 0.669
C6 C7 #11 H7 37 37 5 0 119.929 120.571 -0.642 0.005 0.563
C8 C7 #11 H7 37 37 5 0 119.991 120.571 -0.580 0.004 0.563
C7 C8 #12 C9 37 37 37 0 119.725 119.977 -0.252 0.001 0.669
C7 C8 #12 H8 37 37 5 0 120.135 120.571 -0.436 0.002 0.563
C9 C8 #12 H8 37 37 5 0 120.139 120.571 -0.432 0.002 0.563
C10 C9 #13 C8 37 37 37 0 120.167 119.977 0.190 0.001 0.669
C10 C9 #13 H9 37 37 5 0 119.912 120.571 -0.659 0.005 0.563
C8 C9 #13 H9 37 37 5 0 119.921 120.571 -0.650 0.005 0.563
TOTAL ANGLE STRAIN ENERGY = 3.1575
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 121.264 0.340 0.001 0.000 0.404
O2 S1 #1 O1 32 18 32 0 121.264 0.340 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 0 108.724 1.658 0.001 0.002 0.390
C4 S1 #1 O2 1 18 32 0 108.724 1.658 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 0 120.951 0.974 0.029 -0.029 -0.411
C9 C10 #2 C5 37 37 37 0 120.951 0.974 0.025 -0.025 -0.411
C5 C10 #2 H10 37 37 5 0 121.194 0.623 0.029 0.011 0.250
H10 C10 #2 C5 5 37 37 0 121.194 0.623 0.003 0.001 0.279
C9 C10 #2 H10 37 37 5 0 117.847 -2.724 0.025 -0.042 0.250
H10 C10 #2 C9 5 37 37 0 117.847 -2.724 0.003 -0.006 0.279
S1 C1 #5 C2 18 1 2 0 103.982 -1.128 0.017 -0.024 0.500
C2 C1 #5 S1 2 1 18 0 103.982 -1.128 0.022 -0.019 0.300
S1 C1 #5 H11 18 1 5 0 108.587 1.732 0.017 0.016 0.218
H11 C1 #5 S1 5 1 18 0 108.587 1.732 0.000 0.000 0.121
S1 C1 #5 H12 18 1 5 0 107.896 1.041 0.017 0.009 0.218
H12 C1 #5 S1 5 1 18 0 107.896 1.041 0.000 0.000 0.121
C2 C1 #5 H11 2 1 5 0 112.205 1.913 0.022 0.025 0.234
H11 C1 #5 C2 5 1 2 0 112.205 1.913 0.000 0.000 0.088
C2 C1 #5 H12 2 1 5 0 112.569 2.277 0.022 0.030 0.234
H12 C1 #5 C2 5 1 2 0 112.569 2.277 0.000 0.000 0.088
H11 C1 #5 H12 5 1 5 0 111.188 2.352 0.000 0.000 0.115
H12 C1 #5 H11 5 1 5 0 111.188 2.352 0.000 0.000 0.115
C1 C2 #6 C3 1 2 2 0 116.368 -5.773 0.022 -0.065 0.203
C3 C2 #6 C1 2 2 1 0 116.368 -5.773 0.011 -0.034 0.207
C1 C2 #6 C5 1 2 37 2 119.902 3.838 0.022 0.052 0.246
C5 C2 #6 C1 37 2 1 2 119.902 3.838 0.026 0.065 0.260
C3 C2 #6 C5 2 2 37 2 123.724 6.216 0.011 0.026 0.143
C5 C2 #6 C3 37 2 2 2 123.724 6.216 0.026 0.069 0.172
C2 C3 #7 C4 2 2 1 0 117.426 -4.715 0.011 -0.028 0.207
C4 C3 #7 C2 1 2 2 0 117.426 -4.715 0.013 -0.032 0.203
C2 C3 #7 H3 2 2 5 0 123.539 2.535 0.011 0.015 0.207
H3 C3 #7 C2 5 2 2 0 123.539 2.535 0.001 0.001 0.157
C4 C3 #7 H3 1 2 5 0 119.032 -1.076 0.013 -0.008 0.215
H3 C3 #7 C4 5 2 1 0 119.032 -1.076 0.001 0.000 0.128
S1 C4 #8 C3 18 1 2 0 103.884 -1.226 0.014 -0.022 0.500
C3 C4 #8 S1 2 1 18 0 103.884 -1.226 0.013 -0.012 0.300
S1 C4 #8 H41 18 1 5 0 109.148 2.293 0.014 0.018 0.218
H41 C4 #8 S1 5 1 18 0 109.148 2.293 -0.001 -0.001 0.121
S1 C4 #8 H42 18 1 5 0 109.260 2.405 0.014 0.019 0.218
H42 C4 #8 S1 5 1 18 0 109.260 2.405 -0.001 -0.001 0.121
C3 C4 #8 H41 2 1 5 0 111.692 1.400 0.013 0.011 0.234
H41 C4 #8 C3 5 1 2 0 111.692 1.400 -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 0 111.073 2.237 -0.001 -0.001 0.115
H42 C4 #8 H41 5 1 5 0 111.073 2.237 -0.001 -0.001 0.115
C10 C5 #9 C2 37 37 2 1 121.015 1.320 0.029 0.022 0.235
C2 C5 #9 C10 2 37 37 1 121.015 1.320 0.026 0.028 0.321
C10 C5 #9 C6 37 37 37 0 118.036 -1.941 0.029 0.058 -0.411
C6 C5 #9 C10 37 37 37 0 118.036 -1.941 0.030 0.060 -0.411
C2 C5 #9 C6 2 37 37 1 120.930 1.235 0.026 0.026 0.321
C6 C5 #9 C2 37 37 2 1 120.930 1.235 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 0 120.800 0.229 0.030 0.004 0.250
H6 C6 #10 C5 5 37 37 0 120.800 0.229 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 0 120.080 0.103 0.024 -0.003 -0.411
C8 C7 #11 C6 37 37 37 0 120.080 0.103 0.017 -0.002 -0.411
C6 C7 #11 H7 37 37 5 0 119.929 -0.642 0.024 -0.010 0.250
H7 C7 #11 C6 5 37 37 0 119.929 -0.642 0.003 -0.001 0.279
C8 C7 #11 H7 37 37 5 0 119.991 -0.580 0.017 -0.006 0.250
H7 C7 #11 C8 5 37 37 0 119.991 -0.580 0.003 -0.001 0.279
C7 C8 #12 C9 37 37 37 0 119.725 -0.252 0.017 0.005 -0.411
C9 C8 #12 C7 37 37 37 0 119.725 -0.252 0.018 0.005 -0.411
C7 C8 #12 H8 37 37 5 0 120.135 -0.436 0.017 -0.005 0.250
H8 C8 #12 C7 5 37 37 0 120.135 -0.436 0.003 -0.001 0.279
C9 C8 #12 H8 37 37 5 0 120.139 -0.432 0.018 -0.005 0.250
H8 C8 #12 C9 5 37 37 0 120.139 -0.432 0.003 -0.001 0.279
C10 C9 #13 C8 37 37 37 0 120.167 0.190 0.025 -0.005 -0.411
C8 C9 #13 C10 37 37 37 0 120.167 0.190 0.018 -0.003 -0.411
C10 C9 #13 H9 37 37 5 0 119.912 -0.659 0.025 -0.010 0.250
H9 C9 #13 C10 5 37 37 0 119.912 -0.659 0.003 -0.002 0.279
C8 C9 #13 H9 37 37 5 0 119.921 -0.650 0.018 -0.007 0.250
H9 C9 #13 C8 5 37 37 0 119.921 -0.650 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 -0.930 0.000 0.015
C5 C10 H10 C9 #13 37 37 5 37 0.933 0.000 0.015
C9 C10 H10 C5 #9 37 37 5 37 -0.902 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 -0.534 0.000 0.013
C2 C3 H3 C4 #8 2 2 5 1 0.568 0.000 0.013
C4 C3 H3 C2 #6 1 2 5 2 -0.542 0.000 0.013
C10 C5 C2 C6 #10 37 37 2 37 1.378 0.001 0.031
C10 C5 C6 C2 #6 37 37 37 2 -1.338 0.001 0.031
C2 C5 C6 C10 #2 2 37 37 37 1.377 0.001 0.031
C5 C6 C7 H6 #19 37 37 37 5 -0.908 0.000 0.015
C5 C6 H6 C7 #11 37 37 5 37 0.906 0.000 0.015
C7 C6 H6 C5 #9 37 37 5 37 -0.883 0.000 0.015
C6 C7 C8 H7 #20 37 37 37 5 -0.284 0.000 0.015
C6 C7 H7 C8 #12 37 37 5 37 0.284 0.000 0.015
C8 C7 H7 C6 #10 37 37 5 37 -0.284 0.000 0.015
C7 C8 C9 H8 #21 37 37 37 5 -0.127 0.000 0.015
C7 C8 H8 C9 #13 37 37 5 37 0.128 0.000 0.015
C9 C8 H8 C7 #11 37 37 5 37 -0.128 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 3.516 -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 0 178.733 0.000 0.000 0.000 0.000
C10 C5 #9 C2 #6 C1 37 37 2 1 1 -33.435 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 0 178.334 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 -179.930 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 -10.628 0.379 0.000 0.585 0.388
O1 S1 #1 C1 #5 H12 32 18 1 5 0 -131.245 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 9.615 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 -116.979 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 2.759 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 -124.236 0.783 0.000 0.585 0.388
O2 S1 #1 C4 #8 H42 32 18 1 5 0 -2.601 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 0 122.683 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 0 178.225 0.012 0.000 12.000 0.000
C1 C2 #6 C5 #9 C6 1 2 37 37 1 144.958 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 -119.391 -0.719 0.501 -0.410 -0.535
C2 C3 #7 C4 #8 H42 2 2 1 5 0 115.677 -0.719 0.501 -0.410 -0.535
C2 C5 #9 C10 #2 C9 2 37 37 37 0 179.108 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 -179.048 0.002 0.000 7.000 0.000
C2 C5 #9 C6 #10 H6 2 37 37 5 0 -0.105 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 H11 2 2 1 5 0 120.673 -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 -35.952 0.682 0.000 1.542 0.434
C4 S1 #1 C1 #5 H11 1 18 1 5 0 -123.589 0.000 0.000 0.000 0.000
C4 S1 #1 C1 #5 H12 1 18 1 5 0 115.794 0.000 0.000 0.000 0.000
C4 C3 #7 C2 #6 C5 1 2 2 37 0 179.746 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 -60.173 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 -0.894 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 0 179.884 0.000 0.000 7.000 0.000
C6 C5 #9 C10 #2 C9 37 37 37 37 0 0.670 0.001 0.000 7.000 0.000
C6 C5 #9 C10 #2 H10 37 37 37 5 0 179.582 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 0 179.992 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 -179.285 0.001 0.000 7.000 0.000
C9 C8 #12 C7 #11 H7 37 37 37 5 0 -179.533 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 -63.713 -0.559 -0.523 -0.228 0.208
H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.915 0.002 0.000 7.000 0.000
H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.320 0.000 0.000 7.000 0.000
H8 C8 #12 C9 #13 H9 5 37 37 5 0 0.183 0.000 0.000 7.000 0.000
H9 C9 #13 C10 #2 H10 5 37 37 5 0 0.602 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
59.422 18.371 38.274 -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 13.197 3.955 0.064
C3 #7 O2 #4 3.549 -0.012 0.249 -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 2.782 -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 5.998 -1.895 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 0.690 -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 3.411 -0.034 0.029 -0.063 0.000 3.368 0.034
H42 #18 O2 #4 2.635 0.294 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 -0.306 4.298 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
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 = 7.71E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 = 0.0029
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 131.019 130.600 0.419 0.005 1.181
O3 C2 #1 H2 32 41 5 0 114.491 113.960 0.531 0.006 0.912
O4 C2 #1 H2 32 41 5 0 114.491 113.960 0.531 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 0 131.019 0.419 -0.001 -0.001 0.652
O4 C2 #1 O3 32 41 32 0 131.019 0.419 -0.001 -0.001 0.652
O3 C2 #1 H2 32 41 5 0 114.491 0.531 -0.001 -0.001 0.852
H2 C2 #1 O3 5 41 32 0 114.491 0.531 -0.002 -0.001 0.276
O4 C2 #1 H2 32 41 5 0 114.491 0.531 -0.001 -0.001 0.852
H2 C2 #1 O4 5 41 32 0 114.491 0.531 -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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -259.51340
Bond Stretching 3.29439
Angle Bending 6.48107
Out-of-Plane Bending 0.00494
Stretch-Bend 0.57974
Bond Torsion
Rotatable Bonds 0.00180
Ring Bonds 3.57584
Total Torsion 3.57765
Nonbonded
vdW Repulsion 46.30737
vdW Attraction -24.02829
Net vdW 22.27907
Electrostatic -295.73026
RMS gradient = 2.74E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.630 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 0.164 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 0.303 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 0.151 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 0.207 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 = 3.2944
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 104.534 103.052 1.482 0.092 1.922
O1 S1 #1 O3 6 18 32 0 106.655 108.063 -1.408 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 0 107.232 108.063 -0.831 0.028 1.837
O2 S1 #1 O4 6 18 32 0 109.037 108.063 0.974 0.038 1.837
O3 S1 #1 O4 32 18 32 0 120.008 120.924 -0.916 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 99.520 97.446 2.074 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 0 121.835 121.468 0.367 0.004 1.274
S1 O2 #4 S2 18 6 18 0 118.390 125.242 -6.852 1.438 1.334
S2 N1 #9 C1 18 9 3 0 119.718 114.743 4.975 0.631 1.205
O1 C1 #10 N1 6 3 9 0 125.068 119.478 5.590 0.839 1.275
O1 C1 #10 C2 6 3 37 1 111.622 102.881 8.741 1.271 0.808
N1 C1 #10 C2 9 3 37 1 123.304 119.569 3.735 0.297 0.997
C1 C2 #11 C3 3 37 37 1 118.781 114.475 4.306 0.315 0.798
C1 C2 #11 C7 3 37 37 1 121.957 114.475 7.482 0.928 0.798
C3 C2 #11 C7 37 37 37 0 119.261 119.977 -0.716 0.008 0.669
C2 C3 #12 C4 37 37 37 0 120.331 119.977 0.354 0.002 0.669
C2 C3 #12 H3 37 37 5 0 120.949 120.571 0.378 0.002 0.563
C4 C3 #12 H3 37 37 5 0 118.720 120.571 -1.851 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 0 119.988 120.571 -0.583 0.004 0.563
C5 C4 #13 H4 37 37 5 0 119.963 120.571 -0.608 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 0 119.975 120.571 -0.596 0.004 0.563
C6 C5 #14 H5 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C5 C6 #15 C7 37 37 37 0 120.162 119.977 0.185 0.001 0.669
C5 C6 #15 H6 37 37 5 0 119.835 120.571 -0.736 0.007 0.563
C7 C6 #15 H6 37 37 5 0 120.003 120.571 -0.568 0.004 0.563
C2 C7 #16 C6 37 37 37 0 120.172 119.977 0.195 0.001 0.669
C2 C7 #16 H7 37 37 5 0 121.625 120.571 1.054 0.014 0.563
C6 C7 #16 H7 37 37 5 0 118.203 120.571 -2.368 0.070 0.563
TOTAL ANGLE STRAIN ENERGY = 6.4811
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 104.534 1.482 -0.016 -0.005 0.088
O2 S1 #1 O1 6 18 6 0 104.534 1.482 -0.039 -0.013 0.088
O1 S1 #1 O3 6 18 32 0 106.655 -1.408 -0.016 0.007 0.123
O3 S1 #1 O1 32 18 6 0 106.655 -1.408 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 0 107.232 -0.831 -0.039 0.010 0.123
O3 S1 #1 O2 32 18 6 0 107.232 -0.831 0.000 0.000 0.369
O2 S1 #1 O4 6 18 32 0 109.037 0.974 -0.039 -0.012 0.123
O4 S1 #1 O2 32 18 6 0 109.037 0.974 -0.003 -0.003 0.369
O3 S1 #1 O4 32 18 32 0 120.008 -0.916 0.000 0.000 0.404
O4 S1 #1 O3 32 18 32 0 120.008 -0.916 -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 99.520 2.074 -0.040 -0.063 0.300
N1 S2 #2 O2 9 18 6 0 99.520 2.074 -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 0 121.835 0.367 -0.016 -0.007 0.500
C1 O1 #3 S1 3 6 18 0 121.835 0.367 -0.019 -0.005 0.300
S1 O2 #4 S2 18 6 18 0 118.390 -6.852 -0.039 0.335 0.500
S2 O2 #4 S1 18 6 18 0 118.390 -6.852 -0.040 0.348 0.500
S2 N1 #9 C1 18 9 3 0 119.718 4.975 -0.018 -0.115 0.500
C1 N1 #9 S2 3 9 18 0 119.718 4.975 -0.006 -0.021 0.300
O1 C1 #10 N1 6 3 9 0 125.068 5.590 -0.019 -0.082 0.300
N1 C1 #10 O1 9 3 6 0 125.068 5.590 -0.006 -0.024 0.300
O1 C1 #10 C2 6 3 37 2 111.622 8.741 -0.019 -0.149 0.350
C2 C1 #10 O1 37 3 6 2 111.622 8.741 0.026 0.102 0.175
N1 C1 #10 C2 9 3 37 2 123.304 3.735 -0.006 -0.016 0.300
C2 C1 #10 N1 37 3 9 2 123.304 3.735 0.026 0.074 0.300
C1 C2 #11 C3 3 37 37 1 118.781 4.306 0.026 0.051 0.179
C3 C2 #11 C1 37 37 3 1 118.781 4.306 0.028 0.066 0.217
C1 C2 #11 C7 3 37 37 1 121.957 7.482 0.026 0.089 0.179
C7 C2 #11 C1 37 37 3 1 121.957 7.482 0.028 0.116 0.217
C3 C2 #11 C7 37 37 37 0 119.261 -0.716 0.028 0.021 -0.411
C7 C2 #11 C3 37 37 37 0 119.261 -0.716 0.028 0.021 -0.411
C2 C3 #12 C4 37 37 37 0 120.331 0.354 0.028 -0.010 -0.411
C4 C3 #12 C2 37 37 37 0 120.331 0.354 0.023 -0.008 -0.411
C2 C3 #12 H3 37 37 5 0 120.949 0.378 0.028 0.007 0.250
H3 C3 #12 C2 5 37 37 0 120.949 0.378 0.004 0.001 0.279
C4 C3 #12 H3 37 37 5 0 118.720 -1.851 0.023 -0.026 0.250
H3 C3 #12 C4 5 37 37 0 118.720 -1.851 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 0 119.988 -0.583 0.023 -0.008 0.250
H4 C4 #13 C3 5 37 37 0 119.988 -0.583 0.004 -0.002 0.279
C5 C4 #13 H4 37 37 5 0 119.963 -0.608 0.019 -0.007 0.250
H4 C4 #13 C5 5 37 37 0 119.963 -0.608 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 0 119.975 -0.596 0.019 -0.007 0.250
H5 C5 #14 C4 5 37 37 0 119.975 -0.596 0.004 -0.002 0.279
C6 C5 #14 H5 37 37 5 0 120.000 -0.571 0.020 -0.007 0.250
H5 C5 #14 C6 5 37 37 0 120.000 -0.571 0.004 -0.001 0.279
C5 C6 #15 C7 37 37 37 0 120.162 0.185 0.020 -0.004 -0.411
C7 C6 #15 C5 37 37 37 0 120.162 0.185 0.023 -0.004 -0.411
C5 C6 #15 H6 37 37 5 0 119.835 -0.736 0.020 -0.009 0.250
H6 C6 #15 C5 5 37 37 0 119.835 -0.736 0.004 -0.002 0.279
C7 C6 #15 H6 37 37 5 0 120.003 -0.568 0.023 -0.008 0.250
H6 C6 #15 C7 5 37 37 0 120.003 -0.568 0.004 -0.002 0.279
C2 C7 #16 C6 37 37 37 0 120.172 0.195 0.028 -0.006 -0.411
C6 C7 #16 C2 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411
C2 C7 #16 H7 37 37 5 0 121.625 1.054 0.028 0.019 0.250
H7 C7 #16 C2 5 37 37 0 121.625 1.054 0.003 0.002 0.279
C6 C7 #16 H7 37 37 5 0 118.203 -2.368 0.023 -0.035 0.250
H7 C7 #16 C6 5 37 37 0 118.203 -2.368 0.003 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5797
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 0.795 0.002 0.130
O1 C1 C2 N1 #9 6 3 37 9 -0.700 0.001 0.130
N1 C1 C2 O1 #3 9 3 37 6 0.779 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 -0.075 0.000 0.015
C2 C7 H7 C6 #15 37 37 5 37 0.076 0.000 0.015
C6 C7 H7 C2 #11 37 37 5 37 -0.074 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 27.745 1.192 0.000 5.500 0.000
S1 O1 #3 C1 #10 C2 18 6 3 37 2 -151.400 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 -55.586 0.001 0.000 0.000 0.100
S1 O2 #4 S2 #2 N1 18 6 18 9 0 58.670 0.000 0.000 0.000 0.100
S2 O2 #4 S1 #1 O1 18 6 18 6 0 -31.535 0.046 0.000 0.000 0.100
S2 O2 #4 S1 #1 O3 18 6 18 32 0 -144.514 0.064 0.000 0.000 0.100
S2 O2 #4 S1 #1 O4 18 6 18 32 0 84.115 0.035 0.000 0.000 0.100
S2 N1 #9 C1 #10 O1 18 9 3 6 0 9.101 0.400 0.000 16.000 0.000
S2 N1 #9 C1 #10 C2 18 9 3 37 0 -171.851 0.322 0.000 16.000 0.000
O1 C1 #10 C2 #11 C3 6 3 37 37 1 178.745 0.001 0.000 1.743 0.000
O1 C1 #10 C2 #11 C7 6 3 37 37 1 -1.184 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 -48.334 0.000 0.000 0.000 0.000
O3 S1 #1 O1 #3 C1 32 18 6 3 0 98.756 0.072 0.000 0.000 0.100
O4 S1 #1 O1 #3 C1 32 18 6 3 0 -130.786 0.092 0.000 0.000 0.100
O5 S2 #2 N1 #9 C1 32 18 9 3 0 -160.578 0.000 0.000 0.000 0.000
O6 S2 #2 N1 #9 C1 32 18 9 3 0 65.903 0.000 0.000 0.000 0.000
N1 C1 #10 C2 #11 C3 9 3 37 37 1 -0.417 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 0.148 0.000 0.000 7.000 0.000
C1 C2 #11 C7 #16 C6 3 37 37 37 0 179.876 0.000 0.000 7.000 0.000
C1 C2 #11 C7 #16 H7 3 37 37 5 0 -0.212 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 -179.980 0.000 0.000 7.000 0.000
C2 C7 #16 C6 #15 C5 37 37 37 37 0 0.015 0.000 0.000 7.000 0.000
C2 C7 #16 C6 #15 H6 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
C3 C2 #11 C7 #16 C6 37 37 37 37 0 -0.054 0.000 0.000 7.000 0.000
C3 C2 #11 C7 #16 H7 37 37 37 5 0 179.858 0.000 0.000 7.000 0.000
C3 C4 #13 C5 #14 C6 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000
C3 C4 #13 C5 #14 H5 37 37 37 5 0 -179.979 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 0.027 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.949 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 -179.899 0.000 0.000 7.000 0.000
C6 C5 #14 C4 #13 H4 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C7 C2 #11 C3 #12 H3 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000
C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.976 0.000 0.000 7.000 0.000
H3 C3 #12 C4 #13 H4 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000
H4 C4 #13 C5 #14 H5 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000
H5 C5 #14 C6 #15 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.076 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.5776
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-273.449 22.279 46.307 -24.028 -295.730 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 -69.590 3.830 0.136
O4 #6 S2 #2 3.373 0.034 0.654 -0.620 -79.053 3.830 0.136
O5 #7 S1 #1 3.927 -0.132 0.098 -0.230 -67.870 3.830 0.136
O6 #8 S1 #1 3.101 0.651 1.719 -1.068 -85.660 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 44.067 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 34.164 3.709 0.073
C1 #10 O2 #4 2.768 1.503 2.543 -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 -22.473 3.823 0.068
C1 #10 O6 #8 3.043 0.443 1.044 -0.601 -26.895 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 5.677 -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 4.025 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 3.984 5.843 -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 0.852 -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 0.330 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 -1.628 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -35.97705
Bond Stretching 3.21524
Angle Bending 11.18524
Out-of-Plane Bending -0.91836
Stretch-Bend 0.06065
Bond Torsion
Rotatable Bonds 16.13713
Ring Bonds 0.00000
Total Torsion 16.13713
Nonbonded
vdW Repulsion 61.38392
vdW Attraction -33.51235
Net vdW 27.87157
Electrostatic -93.52851
RMS gradient = 2.31E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 1.017 1.028 -0.011 0.060 6.163
N1 #1 H3 #17 34 36 0 1.054 1.028 0.026 0.295 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 0.843 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 0.056 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 0.366 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 0.139 9.756
C7 #12 O4 #14 41 32 0 1.271 1.261 0.010 0.073 9.756
TOTAL BOND STRAIN ENERGY = 3.2152
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 1 34 36 0 111.629 111.206 0.423 0.002 0.576
C1 N1 #1 H2 1 34 36 0 118.780 111.206 7.574 0.686 0.576
C1 N1 #1 H3 1 34 36 0 111.736 111.206 0.530 0.004 0.576
H1 N1 #1 H2 36 34 36 0 108.423 107.787 0.636 0.005 0.578
H1 N1 #1 H3 36 34 36 0 96.658 107.787 -11.129 1.691 0.578
H2 N1 #1 H3 36 34 36 0 107.281 107.787 -0.506 0.003 0.578
N1 C1 #2 C2 34 1 1 0 108.518 106.493 2.025 0.104 1.179
N1 C1 #2 C3 34 1 3 0 113.153 107.871 5.282 0.672 1.141
N1 C1 #2 H7 34 1 5 0 105.855 106.224 -0.369 0.003 0.872
C2 C1 #2 C3 1 1 3 0 112.246 107.517 4.729 0.368 0.777
C2 C1 #2 H7 1 1 5 0 109.282 110.549 -1.267 0.023 0.636
C3 C1 #2 H7 3 1 5 0 107.537 108.385 -0.848 0.010 0.650
C1 C2 #3 H4 1 1 5 0 110.666 110.549 0.117 0.000 0.636
C1 C2 #3 H5 1 1 5 0 111.901 110.549 1.352 0.025 0.636
C1 C2 #3 H6 1 1 5 0 110.884 110.549 0.335 0.002 0.636
H4 C2 #3 H5 5 1 5 0 107.545 108.836 -1.291 0.019 0.516
H4 C2 #3 H6 5 1 5 0 107.911 108.836 -0.925 0.010 0.516
H5 C2 #3 H6 5 1 5 0 107.766 108.836 -1.070 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 0 116.418 112.735 3.683 0.285 0.984
O1 C3 #4 N2 7 3 10 0 122.502 127.152 -4.650 0.444 0.907
C3 N2 #6 C4 3 10 1 0 121.343 119.600 1.743 0.054 0.821
C3 N2 #6 H8 3 10 28 0 116.222 120.277 -4.055 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 0 107.529 102.655 4.874 0.319 0.634
N2 C4 #7 H9 10 1 5 0 107.948 107.646 0.302 0.001 0.740
N2 C4 #7 H10 10 1 5 0 112.123 107.646 4.477 0.315 0.740
C5 C4 #7 H9 3 1 5 0 109.043 108.385 0.658 0.006 0.650
C5 C4 #7 H10 3 1 5 0 110.674 108.385 2.289 0.073 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 0 123.904 127.152 -3.248 0.215 0.907
C5 N3 #10 C6 3 10 1 0 115.909 119.600 -3.691 0.252 0.821
C5 N3 #10 H11 3 10 28 0 114.942 120.277 -5.335 0.372 0.575
C6 N3 #10 H11 1 10 28 0 112.263 120.066 -7.803 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 0 110.215 107.646 2.569 0.105 0.740
N3 C6 #11 H13 10 1 5 0 107.318 107.646 -0.328 0.002 0.740
C7 C6 #11 H12 41 1 5 0 110.020 108.904 1.116 0.014 0.525
C7 C6 #11 H13 41 1 5 0 110.130 108.904 1.226 0.017 0.525
H12 C6 #11 H13 5 1 5 0 109.064 108.836 0.228 0.001 0.516
C6 C7 #12 O3 1 41 32 0 118.923 114.689 4.234 0.461 1.209
C6 C7 #12 O4 1 41 32 0 117.939 114.689 3.250 0.274 1.209
O3 C7 #12 O4 32 41 32 0 121.404 130.600 -9.196 2.330 1.181
TOTAL ANGLE STRAIN ENERGY = 11.1852
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 111.629 0.423 -0.004 -0.001 0.160
H1 N1 #1 C1 36 34 1 0 111.629 0.423 0.023 0.000 -0.009
C1 N1 #1 H2 1 34 36 0 118.780 7.574 -0.004 -0.011 0.160
H2 N1 #1 C1 36 34 1 0 118.780 7.574 -0.011 0.002 -0.009
C1 N1 #1 H3 1 34 36 0 111.736 0.530 -0.004 -0.001 0.160
H3 N1 #1 C1 36 34 1 0 111.736 0.530 0.026 0.000 -0.009
H1 N1 #1 H2 36 34 36 0 108.423 0.636 0.023 0.003 0.087
H2 N1 #1 H1 36 34 36 0 108.423 0.636 -0.011 -0.002 0.087
H1 N1 #1 H3 36 34 36 0 96.658 -11.129 0.023 -0.057 0.087
H3 N1 #1 H1 36 34 36 0 96.658 -11.129 0.026 -0.064 0.087
H2 N1 #1 H3 36 34 36 0 107.281 -0.506 -0.011 0.001 0.087
H3 N1 #1 H2 36 34 36 0 107.281 -0.506 0.026 -0.003 0.087
N1 C1 #2 C2 34 1 1 0 108.518 2.025 -0.004 -0.008 0.436
C2 C1 #2 N1 1 1 34 0 108.518 2.025 0.013 0.016 0.236
N1 C1 #2 C3 34 1 3 0 113.153 5.282 -0.004 -0.015 0.300
C3 C1 #2 N1 3 1 34 0 113.153 5.282 0.056 0.222 0.300
N1 C1 #2 H7 34 1 5 0 105.855 -0.369 -0.004 0.001 0.342
H7 C1 #2 N1 5 1 34 0 105.855 -0.369 0.003 0.000 -0.003
C2 C1 #2 C3 1 1 3 0 112.246 4.729 0.013 0.033 0.211
C3 C1 #2 C2 3 1 1 0 112.246 4.729 0.056 0.061 0.092
C2 C1 #2 H7 1 1 5 0 109.282 -1.267 0.013 -0.009 0.227
H7 C1 #2 C2 5 1 1 0 109.282 -1.267 0.003 -0.001 0.070
C3 C1 #2 H7 3 1 5 0 107.537 -0.848 0.056 -0.019 0.157
H7 C1 #2 C3 5 1 3 0 107.537 -0.848 0.003 -0.001 0.115
C1 C2 #3 H4 1 1 5 0 110.666 0.117 0.013 0.001 0.227
H4 C2 #3 C1 5 1 1 0 110.666 0.117 0.002 0.000 0.070
C1 C2 #3 H5 1 1 5 0 111.901 1.352 0.013 0.010 0.227
H5 C2 #3 C1 5 1 1 0 111.901 1.352 0.003 0.001 0.070
C1 C2 #3 H6 1 1 5 0 110.884 0.335 0.013 0.003 0.227
H6 C2 #3 C1 5 1 1 0 110.884 0.335 0.002 0.000 0.070
H4 C2 #3 H5 5 1 5 0 107.545 -1.291 0.002 -0.001 0.115
H5 C2 #3 H4 5 1 5 0 107.545 -1.291 0.003 -0.001 0.115
H4 C2 #3 H6 5 1 5 0 107.911 -0.925 0.002 -0.001 0.115
H6 C2 #3 H4 5 1 5 0 107.911 -0.925 0.002 -0.001 0.115
H5 C2 #3 H6 5 1 5 0 107.766 -1.070 0.003 -0.001 0.115
H6 C2 #3 H5 5 1 5 0 107.766 -1.070 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 0 116.418 3.683 0.056 0.115 0.223
N2 C3 #4 C1 10 3 1 0 116.418 3.683 0.010 0.071 0.732
O1 C3 #4 N2 7 3 10 0 122.502 -4.650 0.008 -0.070 0.771
N2 C3 #4 O1 10 3 7 0 122.502 -4.650 0.010 -0.043 0.353
C3 N2 #6 C4 3 10 1 0 121.343 1.743 0.010 0.016 0.340
C4 N2 #6 C3 1 10 3 0 121.343 1.743 0.030 -0.003 -0.021
C3 N2 #6 H8 3 10 28 0 116.222 -4.055 0.010 -0.015 0.137
H8 N2 #6 C3 28 10 3 0 116.222 -4.055 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 0 107.529 4.874 0.030 0.071 0.195
C5 C4 #7 N2 3 1 10 0 107.529 4.874 0.036 0.017 0.038
N2 C4 #7 H9 10 1 5 0 107.948 0.302 0.030 0.006 0.261
H9 C4 #7 N2 5 1 10 0 107.948 0.302 0.001 0.000 0.043
N2 C4 #7 H10 10 1 5 0 112.123 4.477 0.030 0.088 0.261
H10 C4 #7 N2 5 1 10 0 112.123 4.477 0.000 0.000 0.043
C5 C4 #7 H9 3 1 5 0 109.043 0.658 0.036 0.009 0.157
H9 C4 #7 C5 5 1 3 0 109.043 0.658 0.001 0.000 0.115
C5 C4 #7 H10 3 1 5 0 110.674 2.289 0.036 0.033 0.157
H10 C4 #7 C5 5 1 3 0 110.674 2.289 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 0 123.904 -3.248 0.006 -0.036 0.771
N3 C5 #8 O2 10 3 7 0 123.904 -3.248 0.019 -0.054 0.353
C5 N3 #10 C6 3 10 1 0 115.909 -3.691 0.019 -0.059 0.340
C6 N3 #10 C5 1 10 3 0 115.909 -3.691 0.035 0.007 -0.021
C5 N3 #10 H11 3 10 28 0 114.942 -5.335 0.019 -0.034 0.137
H11 N3 #10 C5 28 10 3 0 114.942 -5.335 0.001 -0.001 0.066
C6 N3 #10 H11 1 10 28 0 112.263 -7.803 0.035 -0.107 0.155
H11 N3 #10 C6 28 10 1 0 112.263 -7.803 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 0 110.215 2.569 0.035 0.059 0.261
H12 C6 #11 N3 5 1 10 0 110.215 2.569 0.001 0.000 0.043
N3 C6 #11 H13 10 1 5 0 107.318 -0.328 0.035 -0.008 0.261
H13 C6 #11 N3 5 1 10 0 107.318 -0.328 0.001 0.000 0.043
C7 C6 #11 H12 41 1 5 0 110.020 1.116 0.025 0.008 0.118
H12 C6 #11 C7 5 1 41 0 110.020 1.116 0.001 0.000 0.093
C7 C6 #11 H13 41 1 5 0 110.130 1.226 0.025 0.009 0.118
H13 C6 #11 C7 5 1 41 0 110.130 1.226 0.001 0.000 0.093
H12 C6 #11 H13 5 1 5 0 109.064 0.228 0.001 0.000 0.115
H13 C6 #11 H12 5 1 5 0 109.064 0.228 0.001 0.000 0.115
C6 C7 #12 O3 1 41 32 0 118.923 4.234 0.025 0.132 0.503
O3 C7 #12 C6 32 41 1 0 118.923 4.234 0.014 0.143 0.943
C6 C7 #12 O4 1 41 32 0 117.939 3.250 0.025 0.101 0.503
O4 C7 #12 C6 32 41 1 0 117.939 3.250 0.010 0.080 0.943
O3 C7 #12 O4 32 41 32 0 121.404 -9.196 0.014 -0.215 0.652
O4 C7 #12 O3 32 41 32 0 121.404 -9.196 0.010 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0606
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 0.081 0.000 0.129
C1 C3 N2 O1 #5 1 3 10 7 -0.077 0.000 0.129
O1 C3 N2 C1 #2 7 3 10 1 0.082 0.000 0.129
C3 N2 C4 H8 #22 3 10 1 28 31.652 -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 -7.199 0.147 0.129
C4 C5 N3 O2 #9 1 3 10 7 6.656 0.125 0.129
O2 C5 N3 C4 #7 7 3 10 1 -7.354 0.153 0.129
C5 N3 C6 H11 #25 3 10 1 28 -40.990 -0.737 -0.020
C5 N3 H11 C6 #11 3 10 28 1 40.593 -0.722 -0.020
C6 N3 H11 C5 #8 1 10 28 3 -39.608 -0.688 -0.020
C6 C7 O3 O4 #14 1 41 32 32 -13.028 0.662 0.178
C6 C7 O4 O3 #13 1 41 32 32 12.906 0.650 0.178
O3 C7 O4 C6 #11 32 41 32 1 -13.366 0.697 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9184
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 58.953 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 0 107.744 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 0 174.649 0.065 0.647 6.159 0.507
C1 C3 #4 N2 #6 H8 1 3 10 28 0 30.450 1.872 -0.294 5.805 1.342
C2 C1 #2 N1 #1 H1 1 1 34 36 0 -68.998 0.010 0.000 0.000 0.187
C2 C1 #2 N1 #1 H2 1 1 34 36 0 58.280 0.000 0.000 0.000 0.187
C2 C1 #2 N1 #1 H3 1 1 34 36 0 -175.997 0.002 0.000 0.000 0.187
C2 C1 #2 C3 #4 O1 1 1 3 7 0 -129.018 0.544 0.825 0.139 0.325
C2 C1 #2 C3 #4 N2 1 1 3 10 0 51.072 -0.007 -0.927 1.112 1.388
C3 C1 #2 N1 #1 H1 3 1 34 36 0 56.274 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 -50.725 0.014 0.000 0.000 0.250
C3 C1 #2 C2 #3 H4 3 1 1 5 0 53.076 -0.168 -0.256 0.058 0.000
C3 C1 #2 C2 #3 H5 3 1 1 5 0 -66.850 -0.129 -0.256 0.058 0.000
C3 C1 #2 C2 #3 H6 3 1 1 5 0 172.793 0.000 -0.256 0.058 0.000
C3 N2 #6 C4 #7 C5 3 10 1 3 0 -106.589 0.102 3.100 -2.529 1.494
C3 N2 #6 C4 #7 H9 3 10 1 5 0 135.896 0.382 -2.099 1.363 0.021
C3 N2 #6 C4 #7 H10 3 10 1 5 0 15.286 -1.949 -2.099 1.363 0.021
O1 C3 #4 C1 #2 H7 7 3 1 5 0 -8.792 0.914 0.659 -1.407 0.308
O1 C3 #4 N2 #6 C4 7 3 10 1 0 -5.260 -0.410 -0.319 6.294 -0.147
O1 C3 #4 N2 #6 H8 7 3 10 28 0 -149.459 1.151 1.435 4.975 -0.454
N2 C3 #4 C1 #2 H7 10 3 1 5 0 171.298 0.018 -0.412 0.693 0.087
N2 C4 #7 C5 #8 O2 10 1 3 7 0 -99.587 4.424 0.338 2.772 2.145
N2 C4 #7 C5 #8 N3 10 1 3 10 0 72.556 0.543 0.548 0.000 1.795
C4 C5 #8 N3 #10 C6 1 3 10 1 0 -126.092 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 78.469 0.216 0.000 0.000 1.000
C5 N3 #10 C6 #11 H12 3 10 1 5 0 -43.046 -1.178 -2.099 1.363 0.021
C5 N3 #10 C6 #11 H13 3 10 1 5 0 -161.693 0.086 -2.099 1.363 0.021
O2 C5 #8 C4 #7 H9 7 3 1 5 0 17.214 0.771 0.659 -1.407 0.308
O2 C5 #8 C4 #7 H10 7 3 1 5 0 137.641 -0.306 0.659 -1.407 0.308
O2 C5 #8 N3 #10 C6 7 3 10 1 0 45.880 2.954 -0.319 6.294 -0.147
O2 C5 #8 N3 #10 H11 7 3 10 28 0 179.545 0.000 1.435 4.975 -0.454
N3 C5 #8 C4 #7 H9 10 3 1 5 0 -170.644 0.021 -0.412 0.693 0.087
N3 C5 #8 C4 #7 H10 10 3 1 5 0 -50.217 0.077 -0.412 0.693 0.087
N3 C6 #11 C7 #12 O3 10 1 41 32 0 -75.652 0.563 0.000 0.600 0.000
N3 C6 #11 C7 #12 O4 10 1 41 32 0 89.565 0.600 0.000 0.600 0.000
C7 C6 #11 N3 #10 H11 41 1 10 28 0 -56.396 0.003 0.000 0.000 0.300
O3 C7 #12 C6 #11 H12 32 41 1 5 0 45.980 -0.014 0.000 0.000 -0.106
O3 C7 #12 C6 #11 H13 32 41 1 5 0 166.232 -0.013 0.000 0.000 -0.106
O4 C7 #12 C6 #11 H12 32 41 1 5 0 -148.803 -0.056 0.000 0.000 -0.106
O4 C7 #12 C6 #11 H13 32 41 1 5 0 -28.551 -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 -58.923 0.000 0.000 0.000 0.259
H3 N1 #1 C1 #2 H7 36 34 1 5 0 66.799 0.008 0.000 0.000 0.259
H4 C2 #3 C1 #2 H7 5 1 1 5 0 -66.133 -0.952 0.284 -1.386 0.314
H5 C2 #3 C1 #2 H7 5 1 1 5 0 173.941 -0.007 0.284 -1.386 0.314
H6 C2 #3 C1 #2 H7 5 1 1 5 0 53.584 -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 0 160.515 0.048 -0.616 0.000 0.274
H11 N3 #10 C6 #11 H12 28 10 1 5 0 -177.912 0.001 -0.616 0.000 0.274
H11 N3 #10 C6 #11 H13 28 10 1 5 0 63.441 -0.443 -0.616 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 16.1371
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-49.520 27.872 61.384 -33.512 -93.529 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 35.252 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 -0.353 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 43.820 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 -9.410 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 3.982 -0.060 0.033 -0.093 -42.527 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 40.580 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 4.456 6.500 -2.045 100.124 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 -51.370 3.823 0.068
O3 #13 N2 #6 2.857 0.965 1.830 -0.864 75.052 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 -48.572 3.823 0.068
O4 #14 O1 #5 3.818 -0.065 0.031 -0.096 44.043 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 0.578 -0.437 50.722 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 2.748 0.087 0.303 -0.215 22.795 3.299 0.033
H1 #15 C7 #12 2.272 1.377 2.104 -0.727 58.310 3.299 0.033
H1 #15 O3 #13 1.574 1.805 2.526 -0.721 -82.826 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 23.099 3.299 0.033
H3 #17 C7 #12 2.301 1.202 1.872 -0.670 57.580 3.299 0.033
H3 #17 O3 #13 2.474 -0.019 0.021 -0.039 -53.286 2.494 0.019
H3 #17 O4 #14 1.596 1.598 2.259 -0.661 -81.731 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 -36.053 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 2.843 0.032 0.204 -0.173 38.485 3.299 0.033
H8 #22 O3 #13 2.091 0.042 0.160 -0.117 -51.640 2.494 0.019
H8 #22 H1 #15 2.283 0.011 0.115 -0.104 23.697 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 23.354 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 0.250 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 36.83909
Bond Stretching 0.31450
Angle Bending 1.99899
Out-of-Plane Bending 1.63372
Stretch-Bend -0.20091
Bond Torsion
Rotatable Bonds 1.47799
Ring Bonds 0.00000
Total Torsion 1.47799
Nonbonded
vdW Repulsion 7.68460
vdW Attraction -4.64097
Net vdW 3.04364
Electrostatic 28.57116
RMS gradient = 2.66E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.121 9.756
C1 #1 O2 #5 41 32 0 1.268 1.261 0.007 0.030 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 0.004 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 = 0.3145
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 115.260 114.689 0.571 0.009 1.209
C2 C1 #1 O2 1 41 32 0 117.528 114.689 2.839 0.209 1.209
O1 C1 #1 O2 32 41 32 0 126.509 130.600 -4.091 0.446 1.181
C1 C2 #2 C3 41 1 41 0 110.294 105.400 4.894 0.549 1.082
C1 C2 #2 H21 41 1 5 0 110.886 108.904 1.982 0.045 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 0 108.810 108.904 -0.094 0.000 0.525
C3 C2 #2 H22 41 1 5 0 110.885 108.904 1.981 0.045 0.525
H21 C2 #2 H22 5 1 5 0 107.115 108.836 -1.721 0.034 0.516
C2 C3 #3 O3 1 41 32 0 115.260 114.689 0.571 0.009 1.209
C2 C3 #3 O4 1 41 32 0 117.526 114.689 2.837 0.209 1.209
O3 C3 #3 O4 32 41 32 0 126.509 130.600 -4.091 0.446 1.181
TOTAL ANGLE STRAIN ENERGY = 1.9990
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 115.260 0.571 -0.003 -0.003 0.503
O1 C1 #1 C2 32 41 1 0 115.260 0.571 0.013 0.018 0.943
C2 C1 #1 O2 1 41 32 0 117.528 2.839 -0.003 -0.012 0.503
O2 C1 #1 C2 32 41 1 0 117.528 2.839 0.007 0.044 0.943
O1 C1 #1 O2 32 41 32 0 126.509 -4.091 0.013 -0.089 0.652
O2 C1 #1 O1 32 41 32 0 126.509 -4.091 0.007 -0.044 0.652
C1 C2 #2 C3 41 1 41 0 110.294 4.894 -0.003 -0.013 0.300
C3 C2 #2 C1 41 1 41 0 110.294 4.894 -0.003 -0.013 0.300
C1 C2 #2 H21 41 1 5 0 110.886 1.982 -0.003 -0.002 0.118
H21 C2 #2 C1 5 1 41 0 110.886 1.982 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 0 108.810 -0.094 -0.003 0.000 0.118
H21 C2 #2 C3 5 1 41 0 108.810 -0.094 0.003 0.000 0.093
C3 C2 #2 H22 41 1 5 0 110.885 1.981 -0.003 -0.002 0.118
H22 C2 #2 C3 5 1 41 0 110.885 1.981 0.003 0.001 0.093
H21 C2 #2 H22 5 1 5 0 107.115 -1.721 0.003 -0.002 0.115
H22 C2 #2 H21 5 1 5 0 107.115 -1.721 0.003 -0.002 0.115
C2 C3 #3 O3 1 41 32 0 115.260 0.571 -0.003 -0.002 0.503
O3 C3 #3 C2 32 41 1 0 115.260 0.571 0.013 0.018 0.943
C2 C3 #3 O4 1 41 32 0 117.526 2.837 -0.003 -0.012 0.503
O4 C3 #3 C2 32 41 1 0 117.526 2.837 0.007 0.045 0.943
O3 C3 #3 O4 32 41 32 0 126.509 -4.091 0.013 -0.088 0.652
O4 C3 #3 O3 32 41 32 0 126.509 -4.091 0.007 -0.045 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2009
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 -7.952 0.247 0.178
C2 C1 O2 O1 #4 1 41 32 32 8.110 0.257 0.178
O1 C1 O2 C2 #2 32 41 32 1 -8.955 0.313 0.178
C2 C3 O3 O4 #7 1 41 32 32 -7.957 0.247 0.178
C2 C3 O4 O3 #6 1 41 32 32 8.116 0.257 0.178
O3 C3 O4 C2 #2 32 41 32 1 -8.961 0.313 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.6337
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 0 120.864 0.442 0.000 0.600 0.000
C1 C2 #2 C3 #3 O4 41 1 41 32 0 -68.116 0.517 0.000 0.600 0.000
C3 C2 #2 C1 #1 O1 41 1 41 32 0 120.864 0.442 0.000 0.600 0.000
C3 C2 #2 C1 #1 O2 41 1 41 32 0 -68.111 0.517 0.000 0.600 0.000
O1 C1 #1 C2 #2 H21 32 41 1 5 0 0.264 -0.106 0.000 0.000 -0.106
O1 C1 #1 C2 #2 H22 32 41 1 5 0 -117.300 -0.105 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H21 32 41 1 5 0 171.289 -0.005 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H22 32 41 1 5 0 53.725 -0.003 0.000 0.000 -0.106
O3 C3 #3 C2 #2 H21 32 41 1 5 0 -117.299 -0.105 0.000 0.000 -0.106
O3 C3 #3 C2 #2 H22 32 41 1 5 0 0.265 -0.106 0.000 0.000 -0.106
O4 C3 #3 C2 #2 H21 32 41 1 5 0 53.721 -0.003 0.000 0.000 -0.106
O4 C3 #3 C2 #2 H22 32 41 1 5 0 171.284 -0.005 0.000 0.000 -0.106
TOTAL TORSION STRAIN ENERGY = 1.4780
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 0.599 1.278 -0.678 -66.899 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 73.675 3.620 0.076
O4 #7 C1 #1 2.986 0.599 1.278 -0.678 -66.898 3.823 0.068
O4 #7 O1 #4 3.601 -0.076 0.082 -0.158 73.674 3.620 0.076
O4 #7 O2 #5 3.617 -0.076 0.077 -0.153 73.343 3.620 0.076
H21 #8 O1 #4 2.444 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> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
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> # 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> # 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> # 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> # 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> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.08425
Bond Stretching 4.08626
Angle Bending 27.26976
Out-of-Plane Bending -1.40333
Stretch-Bend 0.25955
Bond Torsion
Rotatable Bonds 9.25426
Ring Bonds 6.67996
Total Torsion 15.93422
Nonbonded
vdW Repulsion 85.59581
vdW Attraction -56.32470
Net vdW 29.27111
Electrostatic -42.33332
RMS gradient = 1.49E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E 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 0.171 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 0.002 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 0.220 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 0.263 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 0.007 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 1.436 1.445 -0.009 0.040 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 0.365 4.539
C1 #18 H11 #34 1 5 0 1.095 1.093 0.002 0.002 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 0.399 4.539
C3 #20 C7 #24 2 3 1 1.492 1.468 0.024 0.179 4.565
C4 #21 C5 #22 20 20 0 1.561 1.526 0.035 0.301 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 0.144 3.298
C5 #22 H51 #38 20 5 0 1.098 1.093 0.005 0.009 4.852
C8 #25 C9 #26 3 3 1 1.532 1.489 0.043 0.546 4.418
C9 #26 C11 #28 3 64 1 1.467 1.431 0.036 0.461 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 = 4.0863
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 93.176 94.913 -1.737 0.091 1.366
C12 S2 #2 C13 63 44 63 0 89.707 88.495 1.212 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 0 102.397 111.948 -9.551 1.244 0.583
N3 O5 #8 C10 9 6 1 0 108.377 106.496 1.881 0.125 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 0 130.384 120.703 9.681 1.916 1.000
C4 N1 #9 C6 20 10 3 4 96.716 93.349 3.367 0.333 1.371
C5 N2 #10 C8 20 10 3 0 121.393 122.540 -1.147 0.027 0.936
C5 N2 #10 H21 20 10 28 0 120.804 123.394 -2.590 0.083 0.555
C8 N2 #10 H21 3 10 28 0 115.996 120.277 -4.281 0.238 0.575
O5 N3 #11 C9 6 9 3 0 112.901 106.872 6.029 1.205 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 0 117.331 116.188 1.143 0.019 0.670
H510 N5 #13 H520 28 40 28 0 113.803 109.160 4.643 0.256 0.560
N7 N6 #14 C15 65 39 63 0 109.411 112.087 -2.676 0.205 1.284
N7 N6 #14 C16 65 39 1 0 120.679 118.049 2.630 0.165 1.111
C15 N6 #14 C16 63 39 1 0 129.910 123.380 6.530 0.762 0.854
N6 N7 #15 N8 39 65 66 0 105.124 106.360 -1.236 0.054 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 0 105.846 106.735 -0.889 0.025 1.406
S1 C1 #18 C2 15 1 2 0 112.872 109.560 3.312 0.253 1.078
S1 C1 #18 H11 15 1 5 0 105.889 109.609 -3.720 0.179 0.576
S1 C1 #18 H12 15 1 5 0 109.236 109.609 -0.373 0.002 0.576
C2 C1 #18 H11 2 1 5 0 110.184 110.292 -0.108 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 0 107.991 108.836 -0.845 0.008 0.516
C1 C2 #19 C3 1 2 2 0 122.225 122.141 0.084 0.000 0.672
C1 C2 #19 C14 1 2 1 0 114.381 118.043 -3.662 0.227 0.752
C3 C2 #19 C14 2 2 1 0 123.314 122.141 1.173 0.020 0.672
N1 C3 #20 C2 10 2 2 0 121.780 120.828 0.952 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 1 122.738 111.297 11.441 1.439 0.545
S1 C4 #21 N1 15 20 10 0 108.604 109.525 -0.921 0.022 1.170
S1 C4 #21 C5 15 20 20 0 117.925 109.793 8.132 1.447 1.058
S1 C4 #21 H41 15 20 5 0 114.188 114.339 -0.151 0.000 0.562
N1 C4 #21 C5 10 20 20 4 86.977 87.497 -0.520 0.009 1.468
N1 C4 #21 H41 10 20 5 0 112.759 112.010 0.749 0.008 0.663
C5 C4 #21 H41 20 20 5 0 113.186 113.940 -0.754 0.007 0.564
N2 C5 #22 C4 10 20 20 0 118.931 113.170 5.761 0.721 1.032
N2 C5 #22 C6 10 20 3 0 116.013 113.988 2.025 0.090 1.016
N2 C5 #22 H51 10 20 5 0 110.316 112.010 -1.694 0.042 0.663
C4 C5 #22 C6 20 20 3 4 84.657 88.961 -4.304 0.637 1.524
C4 C5 #22 H51 20 20 5 0 113.458 113.940 -0.482 0.003 0.564
C6 C5 #22 H51 3 20 5 0 111.286 112.989 -1.703 0.040 0.624
O1 C6 #23 N1 7 3 10 0 133.191 127.152 6.039 0.694 0.907
O1 C6 #23 C5 7 3 20 0 135.928 129.492 6.436 0.618 0.713
N1 C6 #23 C5 10 3 20 4 90.605 92.724 -2.119 0.134 1.338
O2 C7 #24 O3 7 3 6 0 121.525 124.425 -2.900 0.217 1.155
O2 C7 #24 C3 7 3 2 1 126.234 122.623 3.611 0.261 0.936
O3 C7 #24 C3 6 3 2 1 112.134 106.510 5.624 0.621 0.932
O4 C8 #25 N2 7 3 10 0 123.973 127.152 -3.179 0.205 0.907
O4 C8 #25 C9 7 3 3 1 120.983 117.024 3.959 0.307 0.919
N2 C8 #25 C9 10 3 3 1 114.984 110.421 4.563 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 0 110.237 108.577 1.660 0.047 0.781
O5 C10 #27 H1 6 1 5 0 108.384 108.577 -0.193 0.001 0.781
O5 C10 #27 H2 6 1 5 0 110.232 108.577 1.655 0.046 0.781
H103 C10 #27 H1 5 1 5 0 108.842 108.836 0.006 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 0 108.846 108.836 0.010 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 0 113.378 111.621 1.757 0.069 1.038
C9 C11 #28 C12 3 64 63 1 125.386 124.890 0.496 0.004 0.828
S2 C12 #29 C11 44 63 64 0 110.554 108.480 2.074 0.079 0.853
S2 C12 #29 H121 44 63 5 0 120.253 126.141 -5.888 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 0 121.582 125.881 -4.299 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 0 106.908 109.609 -2.701 0.094 0.576
S3 C14 #31 H142 15 1 5 0 107.581 109.609 -2.028 0.053 0.576
C2 C14 #31 H141 2 1 5 0 113.998 110.292 3.706 0.185 0.632
C2 C14 #31 H142 2 1 5 0 108.653 110.292 -1.639 0.038 0.632
H141 C14 #31 H142 5 1 5 0 106.637 108.836 -2.199 0.056 0.516
S3 C15 #32 N6 15 63 39 0 123.905 117.958 5.947 0.791 1.064
S3 C15 #32 N9 15 63 66 0 127.552 124.490 3.062 0.194 0.962
N6 C15 #32 N9 39 63 66 0 108.541 110.865 -2.324 0.122 1.012
N6 C16 #33 H4 39 1 5 0 108.714 106.299 2.415 0.102 0.811
N6 C16 #33 H5 39 1 5 0 108.758 106.299 2.459 0.106 0.811
N6 C16 #33 H6 39 1 5 0 109.618 106.299 3.319 0.191 0.811
H4 C16 #33 H5 5 1 5 0 110.711 108.836 1.875 0.039 0.516
H4 C16 #33 H6 5 1 5 0 109.533 108.836 0.697 0.005 0.516
H5 C16 #33 H6 5 1 5 0 109.487 108.836 0.651 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 27.2698
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 93.176 -1.737 0.010 -0.013 0.300
C4 S1 #1 C1 20 15 1 0 93.176 -1.737 -0.005 0.006 0.300
C12 S2 #2 C13 63 44 63 0 89.707 1.212 -0.003 -0.006 0.591
C13 S2 #2 C12 63 44 63 0 89.707 1.212 -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 0 102.397 -9.551 -0.008 0.043 0.215
H31 O3 #6 C7 24 6 3 0 102.397 -9.551 0.000 0.000 0.064
N3 O5 #8 C10 9 6 1 0 108.377 1.881 0.005 0.008 0.300
C10 O5 #8 N3 1 6 9 0 108.377 1.881 0.006 0.008 0.300
C3 N1 #9 C4 2 10 20 0 125.470 13.926 0.005 0.052 0.300
C4 N1 #9 C3 20 10 2 0 125.470 13.926 -0.005 -0.056 0.300
C3 N1 #9 C6 2 10 3 0 130.384 9.681 0.005 0.036 0.300
C6 N1 #9 C3 3 10 2 0 130.384 9.681 -0.013 -0.094 0.300
C4 N1 #9 C6 20 10 3 4 96.716 3.367 -0.005 -0.014 0.300
C6 N1 #9 C4 3 10 20 4 96.716 3.367 -0.013 -0.033 0.300
C5 N2 #10 C8 20 10 3 0 121.393 -1.147 0.028 -0.024 0.300
C8 N2 #10 C5 3 10 20 0 121.393 -1.147 0.010 -0.008 0.300
C5 N2 #10 H21 20 10 28 0 120.804 -2.590 0.028 -0.054 0.300
H21 N2 #10 C5 28 10 20 0 120.804 -2.590 0.004 -0.002 0.100
C8 N2 #10 H21 3 10 28 0 115.996 -4.281 0.010 -0.014 0.137
H21 N2 #10 C8 28 10 3 0 115.996 -4.281 0.004 -0.003 0.066
O5 N3 #11 C9 6 9 3 0 112.901 6.029 0.005 0.024 0.300
C9 N3 #11 O5 3 9 6 0 112.901 6.029 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 0 117.331 1.143 -0.005 -0.005 0.300
H520 N5 #13 C13 28 40 63 0 117.331 1.143 -0.006 -0.002 0.100
H510 N5 #13 H520 28 40 28 0 113.803 4.643 -0.004 -0.004 0.094
H520 N5 #13 H510 28 40 28 0 113.803 4.643 -0.006 -0.006 0.094
N7 N6 #14 C15 65 39 63 0 109.411 -2.676 0.005 -0.018 0.506
C15 N6 #14 N7 63 39 65 0 109.411 -2.676 0.000 0.000 0.741
N7 N6 #14 C16 65 39 1 0 120.679 2.630 0.005 0.011 0.300
C16 N6 #14 N7 1 39 65 0 120.679 2.630 -0.009 -0.019 0.300
C15 N6 #14 C16 63 39 1 0 129.910 6.530 0.000 0.000 0.500
C16 N6 #14 C15 1 39 63 0 129.910 6.530 -0.009 -0.049 0.313
N6 N7 #15 N8 39 65 66 0 105.124 -1.236 0.005 -0.007 0.397
N8 N7 #15 N6 66 65 39 0 105.124 -1.236 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 0 105.846 -0.889 0.007 -0.001 0.077
C15 N9 #17 N8 63 66 66 0 105.846 -0.889 -0.001 0.001 0.234
S1 C1 #18 C2 15 1 2 0 112.872 3.312 0.010 0.042 0.500
C2 C1 #18 S1 2 1 15 0 112.872 3.312 0.035 0.086 0.300
S1 C1 #18 H11 15 1 5 0 105.889 -3.720 0.010 -0.024 0.255
H11 C1 #18 S1 5 1 15 0 105.889 -3.720 0.002 0.000 0.018
S1 C1 #18 H12 15 1 5 0 109.236 -0.373 0.010 -0.002 0.255
H12 C1 #18 S1 5 1 15 0 109.236 -0.373 0.002 0.000 0.018
C2 C1 #18 H11 2 1 5 0 110.184 -0.108 0.035 -0.002 0.234
H11 C1 #18 C2 5 1 2 0 110.184 -0.108 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 0 107.991 -0.845 0.002 -0.001 0.115
H12 C1 #18 H11 5 1 5 0 107.991 -0.845 0.002 -0.001 0.115
C1 C2 #19 C3 1 2 2 0 122.225 0.084 0.035 0.001 0.203
C3 C2 #19 C1 2 2 1 0 122.225 0.084 0.024 0.001 0.207
C1 C2 #19 C14 1 2 1 0 114.381 -3.662 0.035 -0.080 0.250
C14 C2 #19 C1 1 2 1 0 114.381 -3.662 0.036 -0.083 0.250
C3 C2 #19 C14 2 2 1 0 123.314 1.173 0.024 0.014 0.207
C14 C2 #19 C3 1 2 2 0 123.314 1.173 0.036 0.022 0.203
N1 C3 #20 C2 10 2 2 0 121.780 0.952 0.005 0.004 0.300
C2 C3 #20 N1 2 2 10 0 121.780 0.952 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 2 122.738 11.441 0.024 0.105 0.155
C7 C3 #20 C2 3 2 2 2 122.738 11.441 0.024 0.077 0.112
S1 C4 #21 N1 15 20 10 0 108.604 -0.921 -0.005 0.006 0.500
N1 C4 #21 S1 10 20 15 0 108.604 -0.921 -0.005 0.004 0.300
S1 C4 #21 C5 15 20 20 0 117.925 8.132 -0.005 -0.051 0.500
C5 C4 #21 S1 20 20 15 0 117.925 8.132 0.035 0.214 0.300
S1 C4 #21 H41 15 20 5 0 114.188 -0.151 -0.005 0.001 0.350
H41 C4 #21 S1 5 20 15 0 114.188 -0.151 0.003 0.000 0.050
N1 C4 #21 C5 10 20 20 4 86.977 -0.520 -0.005 0.002 0.300
C5 C4 #21 N1 20 20 10 4 86.977 -0.520 0.035 -0.014 0.300
N1 C4 #21 H41 10 20 5 0 112.759 0.749 -0.005 -0.003 0.300
H41 C4 #21 N1 5 20 10 0 112.759 0.749 0.003 0.001 0.100
C5 C4 #21 H41 20 20 5 0 113.186 -0.754 0.035 -0.005 0.079
H41 C4 #21 C5 5 20 20 0 113.186 -0.754 0.003 -0.001 0.101
N2 C5 #22 C4 10 20 20 0 118.931 5.761 0.028 0.120 0.300
C4 C5 #22 N2 20 20 10 0 118.931 5.761 0.035 0.152 0.300
N2 C5 #22 C6 10 20 3 0 116.013 2.025 0.028 0.042 0.300
C6 C5 #22 N2 3 20 10 0 116.013 2.025 0.025 0.038 0.300
N2 C5 #22 H51 10 20 5 0 110.316 -1.694 0.028 -0.035 0.300
H51 C5 #22 N2 5 20 10 0 110.316 -1.694 0.005 -0.002 0.100
C4 C5 #22 C6 20 20 3 4 84.657 -4.304 0.035 -0.165 0.437
C6 C5 #22 C4 3 20 20 4 84.657 -4.304 0.025 -0.166 0.607
C4 C5 #22 H51 20 20 5 0 113.458 -0.482 0.035 -0.003 0.079
H51 C5 #22 C4 5 20 20 0 113.458 -0.482 0.005 -0.001 0.101
C6 C5 #22 H51 3 20 5 0 111.286 -1.703 0.025 0.005 -0.049
H51 C5 #22 C6 5 20 3 0 111.286 -1.703 0.005 -0.004 0.171
O1 C6 #23 N1 7 3 10 0 133.191 6.039 -0.013 -0.157 0.771
N1 C6 #23 O1 10 3 7 0 133.191 6.039 -0.013 -0.069 0.353
O1 C6 #23 C5 7 3 20 0 135.928 6.436 -0.013 -0.187 0.865
C5 C6 #23 O1 20 3 7 0 135.928 6.436 0.025 -0.074 -0.181
N1 C6 #23 C5 10 3 20 4 90.605 -2.119 -0.013 0.021 0.300
C5 C6 #23 N1 20 3 10 4 90.605 -2.119 0.025 -0.040 0.300
O2 C7 #24 O3 7 3 6 0 121.525 -2.900 -0.005 0.020 0.578
O3 C7 #24 O2 6 3 7 0 121.525 -2.900 -0.008 0.030 0.494
O2 C7 #24 C3 7 3 2 1 126.234 3.611 -0.005 -0.034 0.794
C3 C7 #24 O2 2 3 7 1 126.234 3.611 0.024 0.046 0.214
O3 C7 #24 C3 6 3 2 1 112.134 5.624 -0.008 -0.055 0.473
C3 C7 #24 O3 2 3 6 1 112.134 5.624 0.024 0.145 0.429
O4 C8 #25 N2 7 3 10 0 123.973 -3.179 0.001 -0.008 0.771
N2 C8 #25 O4 10 3 7 0 123.973 -3.179 0.010 -0.027 0.353
O4 C8 #25 C9 7 3 3 1 120.983 3.959 0.001 0.011 0.866
C9 C8 #25 O4 3 3 7 1 120.983 3.959 0.043 -0.040 -0.093
N2 C8 #25 C9 10 3 3 1 114.984 4.563 0.010 0.033 0.300
C9 C8 #25 N2 3 3 10 1 114.984 4.563 0.043 0.149 0.300
N3 C9 #26 C8 9 3 3 1 122.655 6.951 0.015 0.081 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 0 110.237 1.660 0.006 0.010 0.436
H103 C10 #27 O5 5 1 6 0 110.237 1.660 0.001 0.000 0.013
O5 C10 #27 H1 6 1 5 0 108.384 -0.193 0.006 -0.001 0.436
H1 C10 #27 O5 5 1 6 0 108.384 -0.193 0.000 0.000 0.013
O5 C10 #27 H2 6 1 5 0 110.232 1.655 0.006 0.010 0.436
H2 C10 #27 O5 5 1 6 0 110.232 1.655 0.001 0.000 0.013
H103 C10 #27 H1 5 1 5 0 108.842 0.006 0.001 0.000 0.115
H1 C10 #27 H103 5 1 5 0 108.842 0.006 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 0 108.846 0.010 0.000 0.000 0.115
H2 C10 #27 H1 5 1 5 0 108.846 0.010 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 0 113.378 1.757 0.030 0.010 0.078
C12 C11 #28 N4 63 64 66 0 113.378 1.757 0.008 0.006 0.171
C9 C11 #28 C12 3 64 63 1 125.386 0.496 0.036 0.013 0.300
C12 C11 #28 C9 63 64 3 1 125.386 0.496 0.008 0.003 0.300
S2 C12 #29 C11 44 63 64 0 110.554 2.074 -0.003 -0.010 0.581
C11 C12 #29 S2 64 63 44 0 110.554 2.074 0.008 0.017 0.426
S2 C12 #29 H121 44 63 5 0 120.253 -5.888 -0.003 0.022 0.446
H121 C12 #29 S2 5 63 44 0 120.253 -5.888 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 0 121.582 -4.299 -0.004 0.023 0.500
N5 C13 #30 S2 40 63 44 0 121.582 -4.299 -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 0.072 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 0 106.908 -2.701 0.018 -0.032 0.255
H141 C14 #31 S3 5 1 15 0 106.908 -2.701 -0.001 0.000 0.018
S3 C14 #31 H142 15 1 5 0 107.581 -2.028 0.018 -0.024 0.255
H142 C14 #31 S3 5 1 15 0 107.581 -2.028 0.003 0.000 0.018
C2 C14 #31 H141 2 1 5 0 113.998 3.706 0.036 0.079 0.234
H141 C14 #31 C2 5 1 2 0 113.998 3.706 -0.001 -0.001 0.088
C2 C14 #31 H142 2 1 5 0 108.653 -1.639 0.036 -0.035 0.234
H142 C14 #31 C2 5 1 2 0 108.653 -1.639 0.003 -0.001 0.088
H141 C14 #31 H142 5 1 5 0 106.637 -2.199 -0.001 0.001 0.115
H142 C14 #31 H141 5 1 5 0 106.637 -2.199 0.003 -0.002 0.115
S3 C15 #32 N6 15 63 39 0 123.905 5.947 -0.008 -0.062 0.500
N6 C15 #32 S3 39 63 15 0 123.905 5.947 0.000 0.000 0.300
S3 C15 #32 N9 15 63 66 0 127.552 3.062 -0.008 -0.032 0.500
N9 C15 #32 S3 66 63 15 0 127.552 3.062 -0.001 -0.003 0.300
N6 C15 #32 N9 39 63 66 0 108.541 -2.324 0.000 0.000 0.436
N9 C15 #32 N6 66 63 39 0 108.541 -2.324 -0.001 0.004 0.525
N6 C16 #33 H4 39 1 5 0 108.714 2.415 -0.009 -0.035 0.607
H4 C16 #33 N6 5 1 39 0 108.714 2.415 0.000 0.000 0.092
N6 C16 #33 H5 39 1 5 0 108.758 2.459 -0.009 -0.035 0.607
H5 C16 #33 N6 5 1 39 0 108.758 2.459 0.000 0.000 0.092
N6 C16 #33 H6 39 1 5 0 109.618 3.319 -0.009 -0.048 0.607
H6 C16 #33 N6 5 1 39 0 109.618 3.319 0.000 0.000 0.092
H4 C16 #33 H5 5 1 5 0 110.711 1.875 0.000 0.000 0.115
H5 C16 #33 H4 5 1 5 0 110.711 1.875 0.000 0.000 0.115
H4 C16 #33 H6 5 1 5 0 109.533 0.697 0.000 0.000 0.115
H6 C16 #33 H4 5 1 5 0 109.533 0.697 0.000 0.000 0.115
H5 C16 #33 H6 5 1 5 0 109.487 0.651 0.000 0.000 0.115
H6 C16 #33 H5 5 1 5 0 109.487 0.651 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2595
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N 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 27.548 -0.333 -0.020
C3 N1 C6 C4 #21 2 10 3 20 -29.637 -0.385 -0.020
C4 N1 C6 C3 #20 20 10 3 2 22.288 -0.218 -0.020
C5 N2 C8 H21 #39 20 10 3 28 13.627 -0.081 -0.020
C5 N2 H21 C8 #25 20 10 28 3 -13.541 -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 36.938 -0.209 -0.007
C13 N5 H520 H510 #42 63 40 28 28 -37.952 -0.221 -0.007
H510 N5 H520 C13 #30 28 40 28 63 36.665 -0.206 -0.007
N7 N6 C15 C16 #33 65 39 63 1 0.119 0.000 0.020
N7 N6 C16 C15 #32 65 39 1 63 -0.131 0.000 0.020
C15 N6 C16 N7 #15 63 39 1 65 0.147 0.000 0.020
C1 C2 C3 C14 #31 1 2 2 1 2.868 0.005 0.030
C1 C2 C14 C3 #20 1 2 1 2 -2.664 0.005 0.030
C3 C2 C14 C1 #18 2 2 1 1 2.903 0.006 0.030
N1 C3 C2 C7 #24 10 2 2 3 0.220 0.000 0.020
N1 C3 C7 C2 #19 10 2 3 2 -0.207 0.000 0.020
C2 C3 C7 N1 #9 2 2 3 10 0.223 0.000 0.020
O1 C6 N1 C5 #22 7 3 10 20 5.488 0.085 0.129
O1 C6 C5 N1 #9 7 3 20 10 -5.753 0.094 0.129
N1 C6 C5 O1 #4 10 3 20 7 3.998 0.045 0.129
O2 C7 O3 C3 #20 7 3 6 2 3.287 0.030 0.127
O2 C7 C3 O3 #6 7 3 2 6 -3.474 0.034 0.127
O3 C7 C3 O2 #5 6 3 2 7 3.025 0.025 0.127
O4 C8 N2 C9 #26 7 3 10 3 2.544 0.018 0.130
O4 C8 C9 N2 #10 7 3 3 10 -2.461 0.017 0.130
N2 C8 C9 O4 #7 10 3 3 7 2.327 0.015 0.130
N3 C9 C8 C11 #28 9 3 3 64 -1.528 0.007 0.130
N3 C9 C11 C8 #25 9 3 64 3 1.447 0.006 0.130
C8 C9 C11 N3 #11 3 3 64 9 -1.487 0.006 0.130
N4 C11 C9 C12 #29 66 64 3 63 -0.665 0.000 0.040
N4 C11 C12 C9 #26 66 64 63 3 0.620 0.000 0.040
C9 C11 C12 N4 #12 3 64 63 66 -0.698 0.000 0.040
S2 C12 C11 H121 #41 44 63 64 5 0.390 0.000 0.014
S2 C12 H121 C11 #28 44 63 5 64 -0.423 0.000 0.014
C11 C12 H121 S2 #2 64 63 5 44 0.471 0.000 0.014
S2 C13 N4 N5 #13 44 63 66 40 0.944 0.001 0.050
S2 C13 N5 N4 #12 44 63 40 66 -1.002 0.001 0.050
N4 C13 N5 S2 #2 66 63 40 44 1.018 0.001 0.050
S3 C15 N6 N9 #17 15 63 39 66 0.465 0.000 0.050
S3 C15 N9 N6 #14 15 63 66 39 -0.486 0.000 0.050
N6 C15 N9 S3 #3 39 63 66 15 0.407 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4033
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 -151.418 0.000 0.000 0.000 0.000
S1 C4 #21 N1 #9 C3 15 20 10 2 0 -41.900 0.000 0.000 0.000 0.000
S1 C4 #21 N1 #9 C6 15 20 10 3 0 110.345 0.000 0.000 0.000 0.000
S1 C4 #21 C5 #22 N2 15 20 20 10 0 14.441 0.173 0.000 0.000 0.200
S1 C4 #21 C5 #22 C6 15 20 20 3 0 -102.406 0.160 0.000 0.000 0.200
S1 C4 #21 C5 #22 H51 15 20 20 5 0 146.686 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 0 179.515 0.001 0.000 7.000 0.000
S2 C13 #30 N4 #12 C11 44 63 66 64 0 1.256 0.003 0.000 7.000 0.000
S2 C13 #30 N5 #13 H510 44 63 40 28 0 161.897 0.348 0.000 3.600 0.000
S2 C13 #30 N5 #13 H520 44 63 40 28 0 24.465 0.617 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 0 127.454 -0.626 0.000 0.000 -0.650
S3 C15 #32 N6 #14 N7 15 63 39 65 0 -179.192 0.001 0.000 4.000 0.000
S3 C15 #32 N6 #14 C16 15 63 39 1 0 0.652 0.001 0.000 4.000 0.000
S3 C15 #32 N9 #17 N8 15 63 66 66 0 179.293 0.001 0.000 7.000 0.000
O1 C6 #23 N1 #9 C3 7 3 10 2 0 -16.207 0.467 0.000 6.000 0.000
O1 C6 #23 N1 #9 C4 7 3 10 20 0 -166.345 0.334 0.000 6.000 0.000
O1 C6 #23 C5 #22 N2 7 3 20 10 0 47.011 0.259 0.000 0.400 0.400
O1 C6 #23 C5 #22 C4 7 3 20 20 0 166.680 0.000 0.000 0.000 0.000
O1 C6 #23 C5 #22 H51 7 3 20 5 0 -80.200 -0.033 0.000 0.000 -0.131
O2 C7 #24 O3 #6 H31 7 3 6 24 0 -2.803 1.618 1.662 6.152 -0.058
O2 C7 #24 C3 #20 N1 7 3 2 10 1 47.960 1.379 0.000 2.500 0.000
O2 C7 #24 C3 #20 C2 7 3 2 2 1 -131.794 1.160 0.362 1.978 0.000
O3 C7 #24 C3 #20 N1 6 3 2 10 1 -128.290 1.540 0.000 2.500 0.000
O3 C7 #24 C3 #20 C2 6 3 2 2 1 51.957 0.794 -0.143 1.466 0.000
O4 C8 #25 N2 #10 C5 7 3 10 20 0 3.167 0.018 0.000 6.000 0.000
O4 C8 #25 N2 #10 H21 7 3 10 28 0 167.971 0.188 1.435 4.975 -0.454
O4 C8 #25 C9 #26 N3 7 3 3 9 1 -131.235 0.339 0.000 0.600 0.000
O4 C8 #25 C9 #26 C11 7 3 3 64 1 50.532 0.358 0.000 0.600 0.000
O5 N3 #11 C9 #26 C8 6 9 3 3 0 2.391 0.028 0.000 16.000 0.000
O5 N3 #11 C9 #26 C11 6 9 3 64 0 -179.328 0.002 0.000 16.000 0.000
N1 C3 #20 C2 #19 C1 10 2 2 1 0 8.535 0.264 0.000 12.000 0.000
N1 C3 #20 C2 #19 C14 10 2 2 1 0 -174.897 0.095 0.000 12.000 0.000
N1 C4 #21 S1 #1 C1 10 20 15 1 0 60.294 0.000 0.000 0.000 0.336
N1 C4 #21 C5 #22 N2 10 20 20 10 0 123.927 0.198 0.000 0.000 0.200
N1 C4 #21 C5 #22 C6 10 20 20 3 4 7.080 0.000 0.000 0.000 0.000
N1 C4 #21 C5 #22 H51 10 20 20 5 0 -103.828 0.166 0.000 0.000 0.200
N1 C6 #23 C5 #22 N2 10 3 20 10 0 -127.236 -0.289 0.000 0.000 -0.300
N1 C6 #23 C5 #22 C4 10 3 20 20 4 -7.567 -0.288 0.000 0.000 -0.300
N1 C6 #23 C5 #22 H51 10 3 20 5 0 105.553 -0.259 0.000 0.000 -0.300
N2 C5 #22 C4 #21 H41 10 20 20 5 0 -122.570 0.199 0.000 0.000 0.200
N2 C8 #25 C9 #26 N3 10 3 3 9 1 51.480 0.367 0.000 0.600 0.000
N2 C8 #25 C9 #26 C11 10 3 3 64 1 -126.753 0.385 0.000 0.600 0.000
N3 O5 #8 C10 #27 H103 9 6 1 5 0 60.880 0.000 0.000 0.000 0.200
N3 O5 #8 C10 #27 H1 9 6 1 5 0 179.908 0.000 0.000 0.000 0.200
N3 O5 #8 C10 #27 H2 9 6 1 5 0 -61.062 0.000 0.000 0.000 0.200
N3 C9 #26 C11 #28 N4 9 3 64 66 1 -1.821 0.003 0.000 2.500 0.000
N3 C9 #26 C11 #28 C12 9 3 64 63 1 178.995 0.001 0.000 2.500 0.000
N4 C11 #28 C9 #26 C8 66 64 3 3 1 176.506 0.009 0.000 2.500 0.000
N4 C11 #28 C12 #29 H121 66 64 63 5 0 179.771 0.000 0.000 7.000 0.000
N4 C13 #30 S2 #2 C12 66 63 44 63 0 -0.948 0.002 0.000 7.000 0.000
N4 C13 #30 N5 #13 H510 66 63 40 28 0 -16.908 0.305 0.000 3.600 0.000
N4 C13 #30 N5 #13 H520 66 63 40 28 0 -154.340 0.675 0.000 3.600 0.000
N5 C13 #30 S2 #2 C12 40 63 44 63 0 -179.839 0.000 0.000 7.000 0.000
N5 C13 #30 N4 #12 C11 40 63 66 64 0 -179.870 0.000 0.000 7.000 0.000
N6 N7 #15 N8 #16 N9 39 65 66 66 0 0.182 0.000 0.000 7.000 0.000
N6 C15 #32 S3 #3 C14 39 63 15 1 0 -176.676 0.005 0.000 1.423 0.000
N6 C15 #32 N9 #17 N8 39 63 66 66 0 -0.194 0.000 0.000 7.000 0.000
N7 N6 #14 C15 #32 N9 65 39 63 66 0 0.318 0.000 0.000 4.000 0.000
N7 N6 #14 C16 #33 H4 65 39 1 5 0 118.625 0.000 0.000 0.000 0.000
N7 N6 #14 C16 #33 H5 65 39 1 5 0 -120.752 0.000 0.000 0.000 0.000
N7 N6 #14 C16 #33 H6 65 39 1 5 0 -1.078 0.000 0.000 0.000 0.000
N7 N8 #16 N9 #17 C15 65 66 66 63 0 0.007 0.000 0.000 7.000 0.000
N8 N7 #15 N6 #14 C15 66 65 39 63 0 -0.301 0.000 0.000 4.000 0.000
N8 N7 #15 N6 #14 C16 66 65 39 1 0 179.838 0.000 0.000 4.000 0.000
N9 C15 #32 S3 #3 C14 66 63 15 1 0 3.910 0.007 0.000 1.423 0.000
N9 C15 #32 N6 #14 C16 66 63 39 1 0 -179.838 0.000 0.000 4.000 0.000
C1 S1 #1 C4 #21 C5 1 15 20 20 0 156.923 0.108 0.000 0.000 0.336
C1 S1 #1 C4 #21 H41 1 15 20 5 0 -66.480 0.010 0.000 0.000 0.336
C1 C2 #19 C3 #20 C7 1 2 2 3 0 -171.727 0.248 0.000 12.000 0.000
C1 C2 #19 C14 #31 H141 1 2 1 5 0 -177.840 0.000 0.000 -0.184 0.220
C1 C2 #19 C14 #31 H142 1 2 1 5 0 63.405 -0.145 0.000 -0.184 0.220
C2 C1 #18 S1 #1 C4 2 1 15 20 0 -54.075 0.010 0.000 0.000 0.400
C2 C3 #20 N1 #9 C4 2 2 10 20 0 0.982 0.002 0.000 6.000 0.000
C2 C3 #20 N1 #9 C6 2 2 10 3 0 -141.633 2.312 0.000 6.000 0.000
C2 C14 #31 S3 #3 C15 2 1 15 63 0 -73.437 0.047 0.000 0.000 0.400
C3 N1 #9 C4 #21 C5 2 10 20 20 0 -160.392 0.000 0.000 0.000 0.000
C3 N1 #9 C4 #21 H41 2 10 20 5 0 85.692 0.000 0.000 0.000 0.000
C3 N1 #9 C6 #23 C5 2 10 3 20 0 158.305 0.820 0.000 6.000 0.000
C3 C2 #19 C1 #18 H11 2 2 1 5 0 143.575 -0.451 0.501 -0.410 -0.535
C3 C2 #19 C1 #18 H12 2 2 1 5 0 -97.188 -0.550 0.501 -0.410 -0.535
C3 C2 #19 C14 #31 H141 2 2 1 5 0 5.347 -0.028 0.501 -0.410 -0.535
C3 C2 #19 C14 #31 H142 2 2 1 5 0 -113.408 -0.714 0.501 -0.410 -0.535
C3 C7 #24 O3 #6 H31 2 3 6 24 2 173.648 0.063 0.256 4.519 0.258
C4 S1 #1 C1 #18 H11 20 15 1 5 0 -174.702 0.008 0.000 0.000 0.400
C4 S1 #1 C1 #18 H12 20 15 1 5 0 69.229 0.023 0.000 0.000 0.400
C4 N1 #9 C3 #20 C7 20 10 2 3 2 -178.774 0.003 0.000 6.000 0.000
C4 N1 #9 C6 #23 C5 20 10 3 20 4 8.167 0.121 0.000 6.000 0.000
C4 C5 #22 N2 #10 C8 20 20 10 3 0 73.838 0.000 0.000 0.000 0.000
C4 C5 #22 N2 #10 H21 20 20 10 28 0 -90.242 0.000 0.000 0.000 0.000
C5 N2 #10 C8 #25 C9 20 10 3 3 2 -179.640 0.000 0.000 6.000 0.000
C5 C4 #21 N1 #9 C6 20 20 10 3 4 -8.147 0.000 0.000 0.000 0.000
C6 N1 #9 C3 #20 C7 3 10 2 3 2 38.611 2.337 0.000 6.000 0.000
C6 N1 #9 C4 #21 H41 3 10 20 5 0 -122.063 0.000 0.000 0.000 0.000
C6 C5 #22 N2 #10 C8 3 20 10 3 0 172.544 0.000 0.000 0.000 0.000
C6 C5 #22 N2 #10 H21 3 20 10 28 0 8.464 0.000 0.000 0.000 0.000
C6 C5 #22 C4 #21 H41 3 20 20 5 0 120.584 0.083 0.000 0.000 0.083
C7 C3 #20 C2 #19 C14 3 2 2 1 0 4.841 0.085 0.000 12.000 0.000
C8 N2 #10 C5 #22 H51 3 10 20 5 0 -59.764 0.000 0.000 0.000 0.000
C8 C9 #26 C11 #28 C12 3 3 64 63 1 -2.678 0.005 0.000 2.500 0.000
C9 N3 #11 O5 #8 C10 3 9 6 1 0 173.173 0.051 0.000 3.600 0.000
C9 C8 #25 N2 #10 H21 3 3 10 28 2 -14.836 0.393 0.000 6.000 0.000
C9 C11 #28 N4 #12 C13 3 64 66 63 0 179.755 0.000 0.000 7.000 0.000
C9 C11 #28 C12 #29 H121 3 64 63 5 0 -0.989 0.002 0.000 7.000 0.000
C11 C12 #29 S2 #2 C13 64 63 44 63 0 0.338 0.000 0.000 7.000 0.000
C12 C11 #28 N4 #12 C13 63 64 66 63 0 -0.969 0.002 0.000 7.000 0.000
C13 S2 #2 C12 #29 H121 63 44 63 5 0 -179.210 0.001 0.000 7.000 0.000
C14 C2 #19 C1 #18 H11 1 2 1 5 0 -33.276 0.036 0.000 -0.184 0.220
C14 C2 #19 C1 #18 H12 1 2 1 5 0 85.961 -0.096 0.000 -0.184 0.220
C15 S3 #3 C14 #31 H141 63 15 1 5 0 52.584 0.015 0.000 0.000 0.400
C15 S3 #3 C14 #31 H142 63 15 1 5 0 166.803 0.046 0.000 0.000 0.400
C15 N6 #14 C16 #33 H4 63 39 1 5 0 -61.204 0.000 0.000 0.000 -0.113
C15 N6 #14 C16 #33 H5 63 39 1 5 0 59.418 0.000 0.000 0.000 -0.113
C15 N6 #14 C16 #33 H6 63 39 1 5 0 179.093 0.000 0.000 0.000 -0.113
H41 C4 #21 C5 #22 H51 5 20 20 5 0 9.676 0.397 0.000 0.000 0.424
H51 C5 #22 N2 #10 H21 5 20 10 28 0 136.156 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 15.9342
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.808 29.271 85.596 -56.325 -42.333 9.254
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S3 #3 S1 #1 5.006 -0.174 0.045 -0.219 8.396 4.369 0.268
O1 #4 S1 #1 4.350 -0.095 0.043 -0.139 19.228 4.040 0.113
O2 #5 O1 #4 3.171 -0.031 0.255 -0.286 33.493 3.493 0.076
O3 #6 S3 #3 4.654 -0.075 0.019 -0.095 13.123 4.057 0.117
O3 #6 O1 #4 3.723 -0.069 0.038 -0.107 32.606 3.526 0.076
O4 #7 S1 #1 3.779 -0.087 0.262 -0.348 22.100 4.040 0.113
O4 #7 S2 #2 4.751 -0.064 0.013 -0.078 3.154 4.040 0.113
O5 #8 S1 #1 3.527 0.076 0.657 -0.580 9.006 4.057 0.117
O5 #8 O4 #7 3.677 -0.071 0.044 -0.116 11.022 3.526 0.076
N1 #9 S3 #3 4.977 -0.068 0.012 -0.080 7.444 4.162 0.130
N1 #9 O2 #5 2.950 0.476 1.102 -0.627 18.646 3.717 0.070
N1 #9 O3 #6 3.418 -0.036 0.221 -0.257 18.393 3.742 0.071
N2 #10 S1 #1 3.166 1.680 3.212 -1.532 22.677 4.162 0.130
N2 #10 O1 #4 3.226 0.049 0.401 -0.352 28.384 3.717 0.070
N2 #10 O5 #8 2.711 1.702 2.845 -1.143 17.092 3.742 0.071
N2 #10 N1 #9 3.276 0.146 0.587 -0.441 19.323 3.890 0.072
N3 #11 S1 #1 4.603 -0.093 0.030 -0.123 16.364 4.127 0.126
N3 #11 S2 #2 4.887 -0.069 0.014 -0.083 2.760 4.127 0.126
N3 #11 O4 #7 3.470 -0.063 0.138 -0.201 20.687 3.655 0.072
N3 #11 N2 #10 3.001 0.628 1.341 -0.713 27.430 3.841 0.072
N4 #12 N3 #11 2.790 1.070 1.973 -0.903 25.431 3.709 0.071
N7 #15 S3 #3 3.870 -0.093 0.325 -0.418 7.596 4.162 0.130
N8 #16 S3 #3 3.839 -0.097 0.250 -0.347 0.000 4.075 0.118
N9 #17 O2 #5 3.610 -0.073 0.061 -0.134 17.485 3.559 0.074
N9 #17 N1 #9 4.296 -0.047 0.013 -0.059 10.178 3.767 0.070
C1 #18 S3 #3 3.199 1.516 2.966 -1.450 -8.072 4.180 0.128
C1 #18 O3 #6 4.328 -0.044 0.011 -0.055 -18.152 3.771 0.068
C1 #18 N1 #9 2.893 1.310 2.297 -0.987 -12.275 3.914 0.070
C1 #18 N9 #17 4.215 -0.050 0.017 -0.068 -9.693 3.795 0.067
C2 #19 O1 #4 4.331 -0.046 0.016 -0.063 11.941 3.916 0.061
C2 #19 O2 #5 3.526 -0.016 0.225 -0.241 10.973 3.916 0.061
C2 #19 O3 #6 2.928 1.085 1.935 -0.851 15.026 3.936 0.063
C2 #19 N6 #14 4.626 -0.048 0.014 -0.062 -6.163 4.095 0.069
C2 #19 N8 #16 4.530 -0.041 0.011 -0.052 0.000 3.955 0.063
C2 #19 N9 #17 3.234 0.251 0.716 -0.466 9.451 3.955 0.063
C3 #20 S1 #1 3.053 3.890 6.281 -2.391 -4.427 4.286 0.134
C3 #20 S3 #3 3.904 -0.062 0.430 -0.492 -2.223 4.286 0.134
C3 #20 O1 #4 3.085 0.467 1.039 -0.572 -5.588 3.916 0.061
C3 #20 N2 #10 4.462 -0.053 0.020 -0.072 -5.949 4.055 0.068
C3 #20 N9 #17 3.421 0.052 0.376 -0.324 -3.992 3.955 0.063
C4 #21 O1 #4 3.295 0.019 0.327 -0.308 -18.760 3.747 0.067
C4 #21 O4 #7 3.392 -0.024 0.230 -0.255 -24.306 3.747 0.067
C4 #21 O5 #8 4.320 -0.044 0.011 -0.056 -7.289 3.771 0.068
C4 #21 C2 #19 2.923 1.789 2.927 -1.139 -10.233 4.075 0.067
C5 #22 O4 #7 2.847 0.870 1.659 -0.789 -13.623 3.747 0.067
C5 #22 O5 #8 3.933 -0.064 0.039 -0.103 -5.030 3.771 0.068
C5 #22 N3 #11 4.438 -0.045 0.011 -0.056 -10.553 3.867 0.069
C5 #22 C1 #18 4.099 -0.064 0.040 -0.104 6.144 3.938 0.068
C5 #22 C2 #19 4.198 -0.064 0.045 -0.110 -6.007 4.075 0.067
C5 #22 C3 #20 3.407 0.162 0.587 -0.426 2.471 4.075 0.067
C6 #23 S1 #1 3.344 0.827 1.959 -1.132 -18.925 4.198 0.129
C6 #23 O2 #5 3.291 0.037 0.358 -0.321 -32.688 3.776 0.066
C6 #23 O3 #6 3.876 -0.066 0.052 -0.118 -31.725 3.799 0.067
C6 #23 C1 #18 4.067 -0.066 0.048 -0.114 17.136 3.961 0.068
C6 #23 C2 #19 3.609 0.015 0.320 -0.305 -10.855 4.095 0.067
C7 #24 S1 #1 4.472 -0.114 0.057 -0.171 -23.162 4.198 0.129
C7 #24 S3 #3 4.477 -0.113 0.056 -0.170 -14.803 4.198 0.129
C7 #24 O1 #4 3.069 0.293 0.798 -0.505 -42.821 3.776 0.066
C7 #24 N9 #17 3.496 -0.035 0.204 -0.239 -22.341 3.823 0.067
C7 #24 C1 #18 3.904 -0.067 0.082 -0.149 16.365 3.961 0.068
C7 #24 C4 #21 3.810 -0.064 0.111 -0.175 20.122 3.961 0.068
C7 #24 C5 #22 4.345 -0.053 0.020 -0.074 14.820 3.961 0.068
C7 #24 C6 #23 3.007 0.969 1.807 -0.838 33.166 3.984 0.068
C8 #25 S1 #1 3.578 0.185 0.917 -0.732 -25.775 4.198 0.129
C8 #25 S2 #2 4.737 -0.090 0.027 -0.117 -3.496 4.198 0.129
C8 #25 O5 #8 2.678 2.204 3.490 -1.286 -12.483 3.799 0.067
C8 #25 N1 #9 4.352 -0.053 0.019 -0.072 -18.727 3.938 0.070
C8 #25 N4 #12 3.888 -0.066 0.054 -0.119 -22.523 3.823 0.067
C8 #25 C4 #21 3.332 0.142 0.560 -0.418 20.508 3.961 0.068
C8 #25 C6 #23 3.862 -0.066 0.101 -0.166 23.141 3.984 0.068
C9 #26 S1 #1 4.578 -0.105 0.042 -0.147 -17.193 4.198 0.129
C9 #26 S2 #2 3.986 -0.114 0.249 -0.363 -2.646 4.198 0.129
C9 #26 C5 #22 3.858 -0.066 0.095 -0.161 9.496 3.961 0.068
C10 #27 S1 #1 4.304 -0.124 0.088 -0.212 -9.546 4.180 0.128
C10 #27 N2 #10 4.062 -0.066 0.043 -0.110 -14.811 3.914 0.070
C10 #27 C8 #25 4.094 -0.065 0.044 -0.109 14.134 3.961 0.068
C10 #27 C9 #26 3.472 0.026 0.346 -0.320 10.613 3.961 0.068
C11 #28 O4 #7 3.068 0.508 1.100 -0.592 -6.428 3.916 0.061
C11 #28 O5 #8 3.618 -0.037 0.180 -0.217 -2.080 3.936 0.063
C11 #28 N2 #10 3.632 -0.011 0.267 -0.278 -6.255 4.055 0.068
C11 #28 N5 #13 3.516 0.050 0.394 -0.343 -8.717 4.055 0.068
C11 #28 C10 #27 4.654 -0.044 0.012 -0.056 2.791 4.075 0.067
C12 #29 O4 #7 3.072 0.498 1.085 -0.587 6.668 3.916 0.061
C12 #29 N2 #10 4.126 -0.067 0.054 -0.121 5.729 4.055 0.068
C12 #29 N3 #11 3.668 -0.034 0.206 -0.239 3.780 4.015 0.066
C12 #29 N5 #13 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068
C12 #29 C8 #25 3.044 1.169 2.082 -0.913 -5.578 4.095 0.067
C13 #30 N3 #11 4.081 -0.065 0.054 -0.119 -19.057 4.015 0.066
C13 #30 C9 #26 3.610 0.015 0.320 -0.305 16.856 4.095 0.067
C14 #31 S1 #1 4.109 -0.127 0.159 -0.286 -9.855 4.180 0.128
C14 #31 O2 #5 3.993 -0.058 0.029 -0.088 -17.237 3.747 0.067
C14 #31 O3 #6 2.962 0.546 1.197 -0.651 -26.388 3.771 0.068
C14 #31 N1 #9 3.790 -0.067 0.105 -0.172 -9.408 3.914 0.070
C14 #31 N6 #14 4.081 -0.067 0.048 -0.115 6.970 3.961 0.070
C14 #31 N8 #16 4.356 -0.043 0.011 -0.054 0.000 3.795 0.067
C14 #31 N9 #17 2.989 0.517 1.151 -0.633 -10.201 3.795 0.067
C14 #31 C4 #21 4.438 -0.048 0.014 -0.062 12.043 3.938 0.068
C14 #31 C7 #24 2.999 0.930 1.751 -0.821 21.221 3.961 0.068
C15 #32 C1 #18 4.008 -0.066 0.082 -0.148 7.307 4.075 0.067
C15 #32 C2 #19 3.328 0.460 1.068 -0.607 -4.942 4.193 0.068
C15 #32 C3 #20 3.984 -0.060 0.129 -0.189 2.463 4.193 0.068
C15 #32 C7 #24 4.323 -0.061 0.033 -0.094 12.993 4.095 0.067
C16 #33 S3 #3 3.264 1.129 2.403 -1.275 -5.494 4.180 0.128
C16 #33 N8 #16 3.493 -0.041 0.191 -0.232 0.000 3.795 0.067
C16 #33 N9 #17 3.578 -0.056 0.142 -0.198 -5.933 3.795 0.067
H11 #34 S3 #3 3.168 0.230 0.590 -0.360 0.000 3.929 0.044
H11 #34 N1 #9 3.866 -0.024 0.010 -0.035 0.000 3.563 0.030
H11 #34 C3 #20 3.335 0.007 0.121 -0.114 0.000 3.793 0.025
H11 #34 C4 #21 3.622 -0.028 0.026 -0.054 0.000 3.599 0.028
H11 #34 C14 #31 2.636 0.590 1.011 -0.421 0.000 3.599 0.028
H12 #35 S3 #3 3.073 0.383 0.821 -0.438 0.000 3.929 0.044
H12 #35 N1 #9 3.331 -0.023 0.070 -0.092 0.000 3.563 0.030
H12 #35 C3 #20 3.089 0.105 0.292 -0.186 0.000 3.793 0.025
H12 #35 C4 #21 2.866 0.180 0.427 -0.246 0.000 3.599 0.028
H12 #35 C14 #31 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H12 #35 C15 #32 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025
H31 #36 O2 #5 2.196 -0.004 0.072 -0.076 -31.606 2.443 0.019
H31 #36 C3 #20 3.155 -0.021 0.081 -0.103 4.795 3.403 0.031
H41 #37 O4 #7 3.532 -0.031 0.014 -0.045 0.000 3.280 0.036
H41 #37 N2 #10 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030
H41 #37 C1 #18 2.905 0.142 0.368 -0.226 0.000 3.599 0.028
H41 #37 C2 #19 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H41 #37 C3 #20 3.035 0.146 0.355 -0.209 0.000 3.793 0.025
H41 #37 C6 #23 2.901 0.169 0.406 -0.237 0.000 3.633 0.027
H41 #37 C8 #25 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027
H41 #37 H12 #35 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022
H51 #38 S1 #1 3.796 -0.043 0.069 -0.111 0.000 3.929 0.044
H51 #38 O1 #4 3.070 -0.028 0.083 -0.111 0.000 3.280 0.036
H51 #38 O4 #7 2.851 0.024 0.204 -0.180 0.000 3.280 0.036
H51 #38 N1 #9 2.739 0.330 0.656 -0.327 0.000 3.563 0.030
H51 #38 C8 #25 2.810 0.279 0.569 -0.290 0.000 3.633 0.027
H51 #38 H41 #37 2.436 0.081 0.237 -0.156 0.000 2.970 0.022
H21 #39 O5 #8 2.210 -0.003 0.075 -0.078 -11.797 2.469 0.019
H21 #39 N3 #11 2.657 -0.017 0.011 -0.028 -23.284 2.561 0.018
H21 #39 C4 #21 3.203 -0.033 0.044 -0.077 12.519 3.276 0.033
H21 #39 C6 #23 2.743 0.091 0.309 -0.218 19.040 3.299 0.033
H21 #39 C9 #26 2.534 0.368 0.730 -0.362 19.114 3.299 0.033
H21 #39 C10 #27 3.409 -0.031 0.020 -0.051 9.946 3.276 0.033
H103 #40 N3 #11 2.555 0.657 1.125 -0.468 0.000 3.489 0.031
H103 #40 C9 #26 3.803 -0.025 0.015 -0.041 0.000 3.633 0.027
H121 #41 O4 #7 2.584 0.278 0.618 -0.340 -10.779 3.280 0.036
H121 #41 N4 #12 3.373 -0.034 0.033 -0.066 -6.169 3.368 0.034
H121 #41 C8 #25 2.878 0.192 0.441 -0.249 10.717 3.633 0.027
H121 #41 C9 #26 2.939 0.134 0.351 -0.217 6.698 3.633 0.027
H121 #41 C13 #30 3.473 -0.013 0.074 -0.087 4.900 3.793 0.025
H510 #42 N4 #12 2.502 -0.018 0.017 -0.036 -22.071 2.494 0.018
H520 #43 S2 #2 2.804 -0.030 0.028 -0.058 -2.792 2.793 0.030
H141 #44 O2 #5 3.446 -0.033 0.019 -0.052 0.000 3.280 0.036
H141 #44 O3 #6 2.398 0.894 1.478 -0.584 0.000 3.325 0.035
H141 #44 N9 #17 2.771 0.117 0.356 -0.238 0.000 3.368 0.034
H141 #44 C1 #18 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H141 #44 C3 #20 2.713 0.685 1.114 -0.429 0.000 3.793 0.025
H141 #44 C7 #24 2.594 0.781 1.265 -0.485 0.000 3.633 0.027
H141 #44 C15 #32 2.829 0.412 0.740 -0.328 0.000 3.793 0.025
H142 #45 S1 #1 4.234 -0.038 0.017 -0.054 0.000 3.929 0.044
H142 #45 O3 #6 3.239 -0.035 0.049 -0.084 0.000 3.325 0.035
H142 #45 C1 #18 2.815 0.240 0.516 -0.276 0.000 3.599 0.028
H142 #45 C3 #20 3.183 0.055 0.208 -0.154 0.000 3.793 0.025
H142 #45 C7 #24 3.635 -0.027 0.027 -0.055 0.000 3.633 0.027
H142 #45 C15 #32 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025
H142 #45 H11 #34 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H1 #46 S1 #1 3.925 -0.045 0.045 -0.090 0.000 3.929 0.044
H1 #46 N3 #11 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031
H2 #47 N3 #11 2.556 0.653 1.119 -0.466 0.000 3.489 0.031
H2 #47 C9 #26 3.736 -0.027 0.019 -0.046 0.000 3.633 0.027
H4 #48 S3 #3 3.226 0.163 0.483 -0.320 0.000 3.929 0.044
H4 #48 N7 #15 3.109 0.016 0.160 -0.144 0.000 3.563 0.030
H4 #48 C15 #32 2.864 0.349 0.652 -0.303 0.000 3.793 0.025
H5 #49 S3 #3 3.212 0.177 0.507 -0.330 0.000 3.929 0.044
H5 #49 N7 #15 3.122 0.012 0.152 -0.141 0.000 3.563 0.030
H5 #49 C15 #32 2.855 0.365 0.675 -0.309 0.000 3.793 0.025
H6 #50 S3 #3 4.331 -0.034 0.013 -0.047 0.000 3.929 0.044
H6 #50 N7 #15 2.492 1.062 1.660 -0.598 0.000 3.563 0.030
H6 #50 C15 #32 3.388 -0.002 0.100 -0.103 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: CETROI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 4
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 1 C2 #3 1 O1 #4 6
C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1
O2 #9 6 C7 #10 1 C8 #11 4 N1 #12 42
C9 #13 1 O3 #14 6 O4 #15 6 C10 #16 1
O5 #17 6 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 21 H14 #31 21 H15 #32 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CR C2 #3 CR O1 #4 OR
C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR
O2 #9 OR C7 #10 CR C8 #11 CSP N1 #12 NSP
C9 #13 CR O3 #14 OR O4 #15 OR C10 #16 CR
O5 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HOR H14 #31 HOR H15 #32 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.460 C1 #2 0.430 C2 #3 0.280 O1 #4 -0.560
C3 #5 0.280 C4 #6 0.280 C5 #7 0.280 C6 #8 0.280
O2 #9 -0.560 C7 #10 0.510 C8 #11 0.357 N1 #12 -0.557
C9 #13 0.000 O3 #14 -0.680 O4 #15 -0.680 C10 #16 0.280
O5 #17 -0.680 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.400 H14 #31 0.400 H15 #32 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
O2 #9 0.000 C7 #10 0.000 C8 #11 0.000 N1 #12 0.000
C9 #13 0.000 O3 #14 0.000 O4 #15 0.000 C10 #16 0.000
O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 126.08934
Bond Stretching 2.83125
Angle Bending 5.33037
Out-of-Plane Bending 0.00000
Stretch-Bend 0.71279
Bond Torsion
Rotatable Bonds 1.14558
Ring Bonds 10.40344
Total Torsion 11.54902
Nonbonded
vdW Repulsion 52.90444
vdW Attraction -34.01239
Net vdW 18.89205
Electrostatic 86.77386
RMS gradient = 2.65E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 15 1 0 1.840 1.805 0.035 0.237 2.893
S1 #1 C7 #10 15 1 0 1.827 1.805 0.022 0.094 2.893
C1 #2 C2 #3 1 1 0 1.545 1.508 0.037 0.391 4.258
C1 #2 C8 #11 1 4 0 1.476 1.459 0.017 0.090 4.707
C1 #2 H1 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.158 5.047
C2 #3 C9 #13 1 1 0 1.529 1.508 0.021 0.125 4.258
C2 #3 H2 #19 1 5 0 1.099 1.093 0.006 0.012 4.766
O1 #4 C3 #5 6 1 0 1.440 1.418 0.022 0.174 5.047
C3 #5 C4 #6 1 1 0 1.534 1.508 0.026 0.192 4.258
C3 #5 C7 #10 1 1 0 1.540 1.508 0.032 0.290 4.258
C3 #5 H3 #20 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #6 C5 #7 1 1 0 1.531 1.508 0.023 0.161 4.258
C4 #6 O3 #14 1 6 0 1.437 1.418 0.019 0.130 5.047
C4 #6 H4 #21 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.176 4.258
C5 #7 O4 #15 1 6 0 1.428 1.418 0.010 0.032 5.047
C5 #7 H5 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #8 O2 #9 1 6 0 1.442 1.418 0.024 0.200 5.047
C6 #8 C10 #16 1 1 0 1.532 1.508 0.024 0.169 4.258
C6 #8 H6 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
O2 #9 C7 #10 6 1 0 1.428 1.418 0.010 0.039 5.047
C7 #10 H7 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 N1 #12 4 42 0 1.161 1.160 0.001 0.001 16.582
C9 #13 H8 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #13 H10 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
O3 #14 H13 #30 6 21 0 0.978 0.972 0.006 0.020 7.794
O4 #15 H14 #31 6 21 0 0.979 0.972 0.007 0.028 7.794
C10 #16 O5 #17 1 6 0 1.430 1.418 0.012 0.048 5.047
C10 #16 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #16 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
O5 #17 H15 #32 6 21 0 0.977 0.972 0.005 0.013 7.794
TOTAL BOND STRAIN ENERGY = 2.8313
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C7 1 15 1 0 97.818 97.335 0.483 0.008 1.654
S1 C1 #2 C2 15 1 1 0 109.580 107.397 2.183 0.076 0.743
S1 C1 #2 C8 15 1 4 0 111.448 112.432 -0.984 0.022 1.028
S1 C1 #2 H1 15 1 5 0 106.231 109.609 -3.378 0.147 0.576
C2 C1 #2 C8 1 1 4 0 112.181 110.265 1.916 0.080 1.006
C2 C1 #2 H1 1 1 5 0 108.762 110.549 -1.787 0.045 0.636
C8 C1 #2 H1 4 1 5 0 108.423 111.417 -2.994 0.123 0.615
C1 C2 #3 O1 1 1 6 0 112.952 108.133 4.819 0.488 0.992
C1 C2 #3 C9 1 1 1 0 112.418 109.608 2.810 0.144 0.851
C1 C2 #3 H2 1 1 5 0 109.397 110.549 -1.152 0.019 0.636
O1 C2 #3 C9 6 1 1 0 107.039 108.133 -1.094 0.026 0.992
O1 C2 #3 H2 6 1 5 0 108.092 108.577 -0.485 0.004 0.781
C9 C2 #3 H2 1 1 5 0 106.662 110.549 -3.887 0.216 0.636
C2 O1 #4 C3 1 6 1 0 112.664 106.926 5.738 0.829 1.197
O1 C3 #5 C4 6 1 1 0 107.325 108.133 -0.808 0.014 0.992
O1 C3 #5 C7 6 1 1 0 113.258 108.133 5.125 0.551 0.992
O1 C3 #5 H3 6 1 5 0 108.434 108.577 -0.143 0.000 0.781
C4 C3 #5 C7 1 1 1 0 108.443 109.608 -1.165 0.026 0.851
C4 C3 #5 H3 1 1 5 0 107.835 110.549 -2.714 0.105 0.636
C7 C3 #5 H3 1 1 5 0 111.335 110.549 0.786 0.009 0.636
C3 C4 #6 C5 1 1 1 0 111.084 109.608 1.476 0.040 0.851
C3 C4 #6 O3 1 1 6 0 110.274 108.133 2.141 0.098 0.992
C3 C4 #6 H4 1 1 5 0 110.665 110.549 0.116 0.000 0.636
C5 C4 #6 O3 1 1 6 0 108.659 108.133 0.526 0.006 0.992
C5 C4 #6 H4 1 1 5 0 110.343 110.549 -0.206 0.001 0.636
O3 C4 #6 H4 6 1 5 0 105.659 108.577 -2.918 0.149 0.781
C4 C5 #7 C6 1 1 1 0 109.792 109.608 0.184 0.001 0.851
C4 C5 #7 O4 1 1 6 0 109.120 108.133 0.987 0.021 0.992
C4 C5 #7 H5 1 1 5 0 109.127 110.549 -1.422 0.028 0.636
C6 C5 #7 O4 1 1 6 0 111.211 108.133 3.078 0.202 0.992
C6 C5 #7 H5 1 1 5 0 110.313 110.549 -0.236 0.001 0.636
O4 C5 #7 H5 6 1 5 0 107.217 108.577 -1.360 0.032 0.781
C5 C6 #8 O2 1 1 6 0 110.485 108.133 2.352 0.118 0.992
C5 C6 #8 C10 1 1 1 0 111.473 109.608 1.865 0.064 0.851
C5 C6 #8 H6 1 1 5 0 111.054 110.549 0.505 0.004 0.636
O2 C6 #8 C10 6 1 1 0 107.461 108.133 -0.672 0.010 0.992
O2 C6 #8 H6 6 1 5 0 108.257 108.577 -0.320 0.002 0.781
C10 C6 #8 H6 1 1 5 0 107.969 110.549 -2.580 0.095 0.636
C6 O2 #9 C7 1 6 1 0 112.206 106.926 5.280 0.705 1.197
S1 C7 #10 C3 15 1 1 0 109.961 107.397 2.564 0.105 0.743
S1 C7 #10 O2 15 1 6 0 109.094 112.012 -2.918 0.242 1.273
S1 C7 #10 H7 15 1 5 0 107.015 109.609 -2.594 0.087 0.576
C3 C7 #10 O2 1 1 6 0 110.399 108.133 2.266 0.110 0.992
C3 C7 #10 H7 1 1 5 0 111.219 110.549 0.670 0.006 0.636
O2 C7 #10 H7 6 1 5 0 109.069 108.577 0.492 0.004 0.781
C1 C8 #11 N1 1 4 42 0 179.556 180.000 -0.444 0.002 0.463
C2 C9 #13 H8 1 1 5 0 111.382 110.549 0.833 0.010 0.636
C2 C9 #13 H9 1 1 5 0 111.691 110.549 1.142 0.018 0.636
C2 C9 #13 H10 1 1 5 0 109.985 110.549 -0.564 0.004 0.636
H8 C9 #13 H9 5 1 5 0 109.042 108.836 0.206 0.000 0.516
H8 C9 #13 H10 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
H9 C9 #13 H10 5 1 5 0 106.170 108.836 -2.666 0.082 0.516
C4 O3 #14 H13 1 6 21 0 105.593 106.503 -0.910 0.014 0.793
C5 O4 #15 H14 1 6 21 0 105.483 106.503 -1.020 0.018 0.793
C6 C10 #16 O5 1 1 6 0 109.517 108.133 1.384 0.041 0.992
C6 C10 #16 H11 1 1 5 0 111.742 110.549 1.193 0.020 0.636
C6 C10 #16 H12 1 1 5 0 111.131 110.549 0.582 0.005 0.636
O5 C10 #16 H11 6 1 5 0 108.205 108.577 -0.372 0.002 0.781
O5 C10 #16 H12 6 1 5 0 107.182 108.577 -1.395 0.034 0.781
H11 C10 #16 H12 5 1 5 0 108.915 108.836 0.079 0.000 0.516
C10 O5 #17 H15 1 6 21 0 105.616 106.503 -0.887 0.014 0.793
TOTAL ANGLE STRAIN ENERGY = 5.3304
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 S1 #1 C7 1 15 1 0 97.818 0.483 0.035 0.005 0.125
C7 S1 #1 C1 1 15 1 0 97.818 0.483 0.022 0.003 0.125
S1 C1 #2 C2 15 1 1 0 109.580 2.183 0.035 0.042 0.217
C2 C1 #2 S1 1 1 15 0 109.580 2.183 0.037 0.028 0.139
S1 C1 #2 C8 15 1 4 0 111.448 -0.984 0.035 -0.043 0.500
C8 C1 #2 S1 4 1 15 0 111.448 -0.984 0.017 -0.012 0.300
S1 C1 #2 H1 15 1 5 0 106.231 -3.378 0.035 -0.076 0.255
H1 C1 #2 S1 5 1 15 0 106.231 -3.378 0.003 0.000 0.018
C2 C1 #2 C8 1 1 4 0 112.181 1.916 0.037 0.054 0.300
C8 C1 #2 C2 4 1 1 0 112.181 1.916 0.017 0.024 0.300
C2 C1 #2 H1 1 1 5 0 108.762 -1.787 0.037 -0.038 0.227
H1 C1 #2 C2 5 1 1 0 108.762 -1.787 0.003 -0.001 0.070
C8 C1 #2 H1 4 1 5 0 108.423 -2.994 0.017 -0.037 0.300
H1 C1 #2 C8 5 1 4 0 108.423 -2.994 0.003 -0.002 0.100
C1 C2 #3 O1 1 1 6 0 112.952 4.819 0.037 0.078 0.173
O1 C2 #3 C1 6 1 1 0 112.952 4.819 0.021 0.108 0.417
C1 C2 #3 C9 1 1 1 0 112.418 2.810 0.037 0.054 0.206
C9 C2 #3 C1 1 1 1 0 112.418 2.810 0.021 0.030 0.206
C1 C2 #3 H2 1 1 5 0 109.397 -1.152 0.037 -0.024 0.227
H2 C2 #3 C1 5 1 1 0 109.397 -1.152 0.006 -0.001 0.070
O1 C2 #3 C9 6 1 1 0 107.039 -1.094 0.021 -0.024 0.417
C9 C2 #3 O1 1 1 6 0 107.039 -1.094 0.021 -0.010 0.173
O1 C2 #3 H2 6 1 5 0 108.092 -0.485 0.021 -0.011 0.436
H2 C2 #3 O1 5 1 6 0 108.092 -0.485 0.006 0.000 0.013
C9 C2 #3 H2 1 1 5 0 106.662 -3.887 0.021 -0.046 0.227
H2 C2 #3 C9 5 1 1 0 106.662 -3.887 0.006 -0.004 0.070
C2 O1 #4 C3 1 6 1 0 112.664 5.738 0.021 0.095 0.309
C3 O1 #4 C2 1 6 1 0 112.664 5.738 0.022 0.100 0.309
O1 C3 #5 C4 6 1 1 0 107.325 -0.808 0.022 -0.019 0.417
C4 C3 #5 O1 1 1 6 0 107.325 -0.808 0.026 -0.009 0.173
O1 C3 #5 C7 6 1 1 0 113.258 5.125 0.022 0.120 0.417
C7 C3 #5 O1 1 1 6 0 113.258 5.125 0.032 0.071 0.173
O1 C3 #5 H3 6 1 5 0 108.434 -0.143 0.022 -0.004 0.436
H3 C3 #5 O1 5 1 6 0 108.434 -0.143 0.006 0.000 0.013
C4 C3 #5 C7 1 1 1 0 108.443 -1.165 0.026 -0.015 0.206
C7 C3 #5 C4 1 1 1 0 108.443 -1.165 0.032 -0.019 0.206
C4 C3 #5 H3 1 1 5 0 107.835 -2.714 0.026 -0.040 0.227
H3 C3 #5 C4 5 1 1 0 107.835 -2.714 0.006 -0.003 0.070
C7 C3 #5 H3 1 1 5 0 111.335 0.786 0.032 0.014 0.227
H3 C3 #5 C7 5 1 1 0 111.335 0.786 0.006 0.001 0.070
C3 C4 #6 C5 1 1 1 0 111.084 1.476 0.026 0.020 0.206
C5 C4 #6 C3 1 1 1 0 111.084 1.476 0.023 0.018 0.206
C3 C4 #6 O3 1 1 6 0 110.274 2.141 0.026 0.024 0.173
O3 C4 #6 C3 6 1 1 0 110.274 2.141 0.019 0.043 0.417
C3 C4 #6 H4 1 1 5 0 110.665 0.116 0.026 0.002 0.227
H4 C4 #6 C3 5 1 1 0 110.665 0.116 0.004 0.000 0.070
C5 C4 #6 O3 1 1 6 0 108.659 0.526 0.023 0.005 0.173
O3 C4 #6 C5 6 1 1 0 108.659 0.526 0.019 0.011 0.417
C5 C4 #6 H4 1 1 5 0 110.343 -0.206 0.023 -0.003 0.227
H4 C4 #6 C5 5 1 1 0 110.343 -0.206 0.004 0.000 0.070
O3 C4 #6 H4 6 1 5 0 105.659 -2.918 0.019 -0.062 0.436
H4 C4 #6 O3 5 1 6 0 105.659 -2.918 0.004 0.000 0.013
C4 C5 #7 C6 1 1 1 0 109.792 0.184 0.023 0.002 0.206
C6 C5 #7 C4 1 1 1 0 109.792 0.184 0.025 0.002 0.206
C4 C5 #7 O4 1 1 6 0 109.120 0.987 0.023 0.010 0.173
O4 C5 #7 C4 6 1 1 0 109.120 0.987 0.010 0.010 0.417
C4 C5 #7 H5 1 1 5 0 109.127 -1.422 0.023 -0.019 0.227
H5 C5 #7 C4 5 1 1 0 109.127 -1.422 0.004 -0.001 0.070
C6 C5 #7 O4 1 1 6 0 111.211 3.078 0.025 0.033 0.173
O4 C5 #7 C6 6 1 1 0 111.211 3.078 0.010 0.031 0.417
C6 C5 #7 H5 1 1 5 0 110.313 -0.236 0.025 -0.003 0.227
H5 C5 #7 C6 5 1 1 0 110.313 -0.236 0.004 0.000 0.070
O4 C5 #7 H5 6 1 5 0 107.217 -1.360 0.010 -0.014 0.436
H5 C5 #7 O4 5 1 6 0 107.217 -1.360 0.004 0.000 0.013
C5 C6 #8 O2 1 1 6 0 110.485 2.352 0.025 0.025 0.173
O2 C6 #8 C5 6 1 1 0 110.485 2.352 0.024 0.059 0.417
C5 C6 #8 C10 1 1 1 0 111.473 1.865 0.025 0.024 0.206
C10 C6 #8 C5 1 1 1 0 111.473 1.865 0.024 0.023 0.206
C5 C6 #8 H6 1 1 5 0 111.054 0.505 0.025 0.007 0.227
H6 C6 #8 C5 5 1 1 0 111.054 0.505 0.005 0.000 0.070
O2 C6 #8 C10 6 1 1 0 107.461 -0.672 0.024 -0.017 0.417
C10 C6 #8 O2 1 1 6 0 107.461 -0.672 0.024 -0.007 0.173
O2 C6 #8 H6 6 1 5 0 108.257 -0.320 0.024 -0.008 0.436
H6 C6 #8 O2 5 1 6 0 108.257 -0.320 0.005 0.000 0.013
C10 C6 #8 H6 1 1 5 0 107.969 -2.580 0.024 -0.035 0.227
H6 C6 #8 C10 5 1 1 0 107.969 -2.580 0.005 -0.002 0.070
C6 O2 #9 C7 1 6 1 0 112.206 5.280 0.024 0.099 0.309
C7 O2 #9 C6 1 6 1 0 112.206 5.280 0.010 0.043 0.309
S1 C7 #10 C3 15 1 1 0 109.961 2.564 0.022 0.030 0.217
C3 C7 #10 S1 1 1 15 0 109.961 2.564 0.032 0.028 0.139
S1 C7 #10 O2 15 1 6 0 109.094 -2.918 0.022 -0.080 0.500
O2 C7 #10 S1 6 1 15 0 109.094 -2.918 0.010 -0.023 0.300
S1 C7 #10 H7 15 1 5 0 107.015 -2.594 0.022 -0.036 0.255
H7 C7 #10 S1 5 1 15 0 107.015 -2.594 0.003 0.000 0.018
C3 C7 #10 O2 1 1 6 0 110.399 2.266 0.032 0.031 0.173
O2 C7 #10 C3 6 1 1 0 110.399 2.266 0.010 0.025 0.417
C3 C7 #10 H7 1 1 5 0 111.219 0.670 0.032 0.012 0.227
H7 C7 #10 C3 5 1 1 0 111.219 0.670 0.003 0.000 0.070
O2 C7 #10 H7 6 1 5 0 109.069 0.492 0.010 0.006 0.436
H7 C7 #10 O2 5 1 6 0 109.069 0.492 0.003 0.000 0.013
C2 C9 #13 H8 1 1 5 0 111.382 0.833 0.021 0.010 0.227
H8 C9 #13 C2 5 1 1 0 111.382 0.833 0.001 0.000 0.070
C2 C9 #13 H9 1 1 5 0 111.691 1.142 0.021 0.013 0.227
H9 C9 #13 C2 5 1 1 0 111.691 1.142 0.002 0.000 0.070
C2 C9 #13 H10 1 1 5 0 109.985 -0.564 0.021 -0.007 0.227
H10 C9 #13 C2 5 1 1 0 109.985 -0.564 0.003 0.000 0.070
H8 C9 #13 H9 5 1 5 0 109.042 0.206 0.001 0.000 0.115
H9 C9 #13 H8 5 1 5 0 109.042 0.206 0.002 0.000 0.115
H8 C9 #13 H10 5 1 5 0 108.386 -0.450 0.001 0.000 0.115
H10 C9 #13 H8 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H9 C9 #13 H10 5 1 5 0 106.170 -2.666 0.002 -0.002 0.115
H10 C9 #13 H9 5 1 5 0 106.170 -2.666 0.003 -0.002 0.115
C4 O3 #14 H13 1 6 21 0 105.593 -0.910 0.019 -0.011 0.256
H13 O3 #14 C4 21 6 1 0 105.593 -0.910 0.006 -0.002 0.143
C5 O4 #15 H14 1 6 21 0 105.483 -1.020 0.010 -0.006 0.256
H14 O4 #15 C5 21 6 1 0 105.483 -1.020 0.007 -0.003 0.143
C6 C10 #16 O5 1 1 6 0 109.517 1.384 0.024 0.014 0.173
O5 C10 #16 C6 6 1 1 0 109.517 1.384 0.012 0.017 0.417
C6 C10 #16 H11 1 1 5 0 111.742 1.193 0.024 0.016 0.227
H11 C10 #16 C6 5 1 1 0 111.742 1.193 0.001 0.000 0.070
C6 C10 #16 H12 1 1 5 0 111.131 0.582 0.024 0.008 0.227
H12 C10 #16 C6 5 1 1 0 111.131 0.582 0.002 0.000 0.070
O5 C10 #16 H11 6 1 5 0 108.205 -0.372 0.012 -0.005 0.436
H11 C10 #16 O5 5 1 6 0 108.205 -0.372 0.001 0.000 0.013
O5 C10 #16 H12 6 1 5 0 107.182 -1.395 0.012 -0.018 0.436
H12 C10 #16 O5 5 1 6 0 107.182 -1.395 0.002 0.000 0.013
H11 C10 #16 H12 5 1 5 0 108.915 0.079 0.001 0.000 0.115
H12 C10 #16 H11 5 1 5 0 108.915 0.079 0.002 0.000 0.115
C10 O5 #17 H15 1 6 21 0 105.616 -0.887 0.012 -0.007 0.256
H15 O5 #17 C10 21 6 1 0 105.616 -0.887 0.005 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7128
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 C2 #3 O1 15 1 1 6 0 62.564 0.001 0.000 0.000 0.300
S1 C1 #2 C2 #3 C9 15 1 1 1 0 -176.175 0.002 -0.714 0.698 0.000
S1 C1 #2 C2 #3 H2 15 1 1 5 0 -57.876 0.414 1.142 -0.644 0.367
S1 C7 #10 C3 #5 O1 15 1 1 6 0 -62.407 0.001 0.000 0.000 0.300
S1 C7 #10 C3 #5 C4 15 1 1 1 0 178.580 0.000 -0.714 0.698 0.000
S1 C7 #10 C3 #5 H3 15 1 1 5 0 60.099 0.372 1.142 -0.644 0.367
S1 C7 #10 O2 #9 C6 15 1 6 1 0 175.921 0.002 0.000 0.000 0.200
C1 S1 #1 C7 #10 C3 1 15 1 1 0 52.766 -0.718 -1.047 0.170 0.398
C1 S1 #1 C7 #10 O2 1 15 1 6 0 173.974 0.010 0.000 0.000 0.400
C1 S1 #1 C7 #10 H7 1 15 1 5 0 -68.154 0.605 1.143 -0.231 0.447
C1 C2 #3 O1 #4 C3 1 1 6 1 0 -66.045 0.171 -0.681 0.755 0.755
C1 C2 #3 C9 #13 H8 1 1 1 5 0 54.777 0.088 0.639 -0.630 0.264
C1 C2 #3 C9 #13 H9 1 1 1 5 0 -67.419 -0.085 0.639 -0.630 0.264
C1 C2 #3 C9 #13 H10 1 1 1 5 0 174.964 0.001 0.639 -0.630 0.264
C2 C1 #2 S1 #1 C7 1 1 15 1 0 -52.858 -0.718 -1.047 0.170 0.398
C2 O1 #4 C3 #5 C4 1 6 1 1 0 -174.460 0.021 -0.681 0.755 0.755
C2 O1 #4 C3 #5 C7 1 6 1 1 0 65.885 0.167 -0.681 0.755 0.755
C2 O1 #4 C3 #5 H3 1 6 1 5 0 -58.218 0.668 0.571 0.319 0.570
O1 C2 #3 C1 #2 C8 6 1 1 4 0 -61.777 0.001 0.000 0.000 0.300
O1 C2 #3 C1 #2 H1 6 1 1 5 0 178.294 0.001 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H8 6 1 1 5 0 179.363 0.000 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H9 6 1 1 5 0 57.167 0.254 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H10 6 1 1 5 0 -60.450 0.323 -0.654 1.072 0.279
O1 C3 #5 C4 #6 C5 6 1 1 1 0 -176.708 0.009 -0.688 1.757 0.477
O1 C3 #5 C4 #6 O3 6 1 1 6 0 62.764 1.407 0.408 1.397 0.961
O1 C3 #5 C4 #6 H4 6 1 1 5 0 -53.777 0.185 -0.654 1.072 0.279
O1 C3 #5 C7 #10 O2 6 1 1 6 0 177.170 0.009 0.408 1.397 0.961
O1 C3 #5 C7 #10 H7 6 1 1 5 0 55.952 0.229 -0.654 1.072 0.279
C3 O1 #4 C2 #3 C9 1 6 1 1 0 169.695 0.072 -0.681 0.755 0.755
C3 O1 #4 C2 #3 H2 1 6 1 5 0 55.138 0.673 0.571 0.319 0.570
C3 C4 #6 C5 #7 C6 1 1 1 1 0 53.179 0.529 0.103 0.681 0.332
C3 C4 #6 C5 #7 O4 1 1 1 6 0 175.301 0.018 -0.688 1.757 0.477
C3 C4 #6 C5 #7 H5 1 1 1 5 0 -67.840 -0.089 0.639 -0.630 0.264
C3 C4 #6 O3 #14 H13 1 1 6 21 0 -52.412 0.179 0.000 0.270 0.237
C3 C7 #10 O2 #9 C6 1 1 6 1 0 -63.137 0.112 -0.681 0.755 0.755
C4 C3 #5 C7 #10 O2 1 1 1 6 0 58.156 0.744 -0.688 1.757 0.477
C4 C3 #5 C7 #10 H7 1 1 1 5 0 -63.062 -0.035 0.639 -0.630 0.264
C4 C5 #7 C6 #8 O2 1 1 1 6 0 -55.334 0.656 -0.688 1.757 0.477
C4 C5 #7 C6 #8 C10 1 1 1 1 0 -174.750 0.012 0.103 0.681 0.332
C4 C5 #7 C6 #8 H6 1 1 1 5 0 64.810 -0.056 0.639 -0.630 0.264
C4 C5 #7 O4 #15 H14 1 1 6 21 0 48.765 0.173 0.000 0.270 0.237
C5 C4 #6 C3 #5 C7 1 1 1 1 0 -54.020 0.536 0.103 0.681 0.332
C5 C4 #6 C3 #5 H3 1 1 1 5 0 66.656 -0.077 0.639 -0.630 0.264
C5 C4 #6 O3 #14 H13 1 1 6 21 0 -174.385 0.008 0.000 0.270 0.237
C5 C6 #8 O2 #9 C7 1 1 6 1 0 61.453 0.080 -0.681 0.755 0.755
C5 C6 #8 C10 #16 O5 1 1 1 6 0 178.476 0.002 -0.688 1.757 0.477
C5 C6 #8 C10 #16 H11 1 1 1 5 0 -61.643 -0.016 0.639 -0.630 0.264
C5 C6 #8 C10 #16 H12 1 1 1 5 0 60.247 0.003 0.639 -0.630 0.264
C6 C5 #7 C4 #6 O3 1 1 1 6 0 174.656 0.023 -0.688 1.757 0.477
C6 C5 #7 C4 #6 H4 1 1 1 5 0 -69.937 -0.109 0.639 -0.630 0.264
C6 C5 #7 O4 #15 H14 1 1 6 21 0 170.028 0.024 0.000 0.270 0.237
C6 O2 #9 C7 #10 H7 1 6 1 5 0 59.350 0.667 0.571 0.319 0.570
C6 C10 #16 O5 #17 H15 1 1 6 21 0 -49.073 0.173 0.000 0.270 0.237
O2 C6 #8 C5 #7 O4 6 1 1 6 0 -176.202 0.016 0.408 1.397 0.961
O2 C6 #8 C5 #7 H5 6 1 1 5 0 64.967 0.419 -0.654 1.072 0.279
O2 C6 #8 C10 #16 O5 6 1 1 6 0 57.280 1.308 0.408 1.397 0.961
O2 C6 #8 C10 #16 H11 6 1 1 5 0 177.161 0.004 -0.654 1.072 0.279
O2 C6 #8 C10 #16 H12 6 1 1 5 0 -60.949 0.334 -0.654 1.072 0.279
O2 C7 #10 C3 #5 H3 6 1 1 5 0 -60.325 0.320 -0.654 1.072 0.279
C7 S1 #1 C1 #2 C8 1 15 1 4 0 71.909 0.038 0.000 0.000 0.400
C7 S1 #1 C1 #2 H1 1 15 1 5 0 -170.187 0.031 1.143 -0.231 0.447
C7 C3 #5 C4 #6 O3 1 1 1 6 0 -174.548 0.024 -0.688 1.757 0.477
C7 C3 #5 C4 #6 H4 1 1 1 5 0 68.911 -0.100 0.639 -0.630 0.264
C7 O2 #9 C6 #8 C10 1 6 1 1 0 -176.734 0.007 -0.681 0.755 0.755
C7 O2 #9 C6 #8 H6 1 6 1 5 0 -60.355 0.668 0.571 0.319 0.570
C8 C1 #2 C2 #3 C9 4 1 1 1 0 59.484 0.000 0.000 0.000 0.300
C8 C1 #2 C2 #3 H2 4 1 1 5 0 177.783 0.001 0.000 0.000 0.300
C9 C2 #3 C1 #2 H1 1 1 1 5 0 -60.445 0.000 0.639 -0.630 0.264
O3 C4 #6 C3 #5 H3 6 1 1 5 0 -53.872 0.187 -0.654 1.072 0.279
O3 C4 #6 C5 #7 O4 6 1 1 6 0 -63.221 1.416 0.408 1.397 0.961
O3 C4 #6 C5 #7 H5 6 1 1 5 0 53.638 0.182 -0.654 1.072 0.279
O4 C5 #7 C4 #6 H4 6 1 1 5 0 52.185 0.153 -0.654 1.072 0.279
O4 C5 #7 C6 #8 C10 6 1 1 1 0 64.382 0.942 -0.688 1.757 0.477
O4 C5 #7 C6 #8 H6 6 1 1 5 0 -56.059 0.231 -0.654 1.072 0.279
C10 C6 #8 C5 #7 H5 1 1 1 5 0 -54.449 0.094 0.639 -0.630 0.264
O5 C10 #16 C6 #8 H6 6 1 1 5 0 -59.288 0.298 -0.654 1.072 0.279
H1 C1 #2 C2 #3 H2 5 1 1 5 0 57.854 -0.775 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H8 5 1 1 5 0 -65.121 -0.933 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H9 5 1 1 5 0 172.682 -0.010 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H10 5 1 1 5 0 55.065 -0.703 0.284 -1.386 0.314
H3 C3 #5 C4 #6 H4 5 1 1 5 0 -170.413 -0.017 0.284 -1.386 0.314
H3 C3 #5 C7 #10 H7 5 1 1 5 0 178.457 0.000 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H5 5 1 1 5 0 169.045 -0.022 0.284 -1.386 0.314
H4 C4 #6 O3 #14 H13 5 1 6 21 0 67.208 0.191 0.596 -0.276 0.346
H5 C5 #7 C6 #8 H6 5 1 1 5 0 -174.889 -0.005 0.284 -1.386 0.314
H5 C5 #7 O4 #15 H14 5 1 6 21 0 -69.300 0.182 0.596 -0.276 0.346
H6 C6 #8 C10 #16 H11 5 1 1 5 0 60.593 -0.840 0.284 -1.386 0.314
H6 C6 #8 C10 #16 H12 5 1 1 5 0 -177.517 -0.001 0.284 -1.386 0.314
H11 C10 #16 O5 #17 H15 5 1 6 21 0 -171.098 0.015 0.596 -0.276 0.346
H12 C10 #16 O5 #17 H15 5 1 6 21 0 71.587 0.175 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 11.5490
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
106.811 18.892 52.904 -34.012 86.774 1.146
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 S1 #1 3.172 1.010 2.161 -1.151 19.914 4.057 0.117
C3 #5 C1 #2 3.000 0.855 1.646 -0.790 9.832 3.938 0.068
C4 #6 S1 #1 4.132 -0.128 0.148 -0.276 -7.670 4.180 0.128
C4 #6 C1 #2 4.405 -0.049 0.016 -0.065 8.974 3.938 0.068
C4 #6 C2 #3 3.713 -0.057 0.142 -0.199 5.188 3.938 0.068
C5 #7 S1 #1 4.585 -0.101 0.038 -0.140 -9.227 4.180 0.128
C5 #7 O1 #4 3.765 -0.068 0.069 -0.137 -10.237 3.771 0.068
C6 #8 S1 #1 3.996 -0.117 0.226 -0.344 -7.928 4.180 0.128
C6 #8 O1 #4 4.205 -0.050 0.016 -0.066 -12.238 3.771 0.068
C6 #8 C3 #5 2.903 1.318 2.294 -0.976 6.613 3.938 0.068
O2 #9 C1 #2 4.064 -0.057 0.026 -0.083 -14.579 3.771 0.068
O2 #9 C2 #3 4.301 -0.045 0.012 -0.057 -11.966 3.771 0.068
O2 #9 O1 #4 3.725 -0.071 0.042 -0.113 20.689 3.558 0.076
O2 #9 C4 #6 2.867 0.881 1.683 -0.802 -13.388 3.771 0.068
C7 #10 C2 #3 3.001 0.851 1.639 -0.788 11.657 3.938 0.068
C7 #10 C5 #7 2.887 1.406 2.415 -1.009 12.108 3.938 0.068
C8 #11 O1 #4 3.001 0.721 1.427 -0.706 -16.325 3.909 0.064
C8 #11 C3 #5 3.673 -0.025 0.229 -0.254 8.919 4.053 0.067
C8 #11 C7 #10 3.244 0.393 0.960 -0.567 13.769 4.053 0.067
N1 #12 S1 #1 3.726 -0.019 0.516 -0.535 16.903 4.162 0.130
N1 #12 C2 #3 3.521 -0.017 0.262 -0.279 -10.880 3.914 0.070
N1 #12 O1 #4 3.773 -0.071 0.064 -0.135 27.100 3.742 0.071
N1 #12 C3 #5 4.476 -0.046 0.012 -0.058 -11.445 3.914 0.070
N1 #12 C7 #10 3.978 -0.069 0.057 -0.126 -23.424 3.914 0.070
C9 #13 S1 #1 4.174 -0.128 0.130 -0.259 0.000 4.180 0.128
C9 #13 C3 #5 3.700 -0.055 0.149 -0.204 0.000 3.938 0.068
C9 #13 C7 #10 4.429 -0.048 0.015 -0.063 0.000 3.938 0.068
C9 #13 C8 #11 3.019 1.139 2.039 -0.900 0.000 4.053 0.067
C9 #13 N1 #12 3.767 -0.066 0.113 -0.179 0.000 3.914 0.070
O3 #14 C2 #3 4.130 -0.054 0.021 -0.075 -15.125 3.771 0.068
O3 #14 O1 #4 2.840 0.471 1.130 -0.659 32.815 3.558 0.076
O3 #14 C6 #8 3.761 -0.068 0.070 -0.138 -12.443 3.771 0.068
O3 #14 C7 #10 3.771 -0.068 0.068 -0.136 -22.607 3.771 0.068
O4 #15 C3 #5 3.771 -0.068 0.068 -0.136 -12.410 3.771 0.068
O4 #15 O2 #9 3.702 -0.072 0.046 -0.118 25.277 3.558 0.076
O4 #15 C7 #10 4.168 -0.052 0.018 -0.070 -27.300 3.771 0.068
O4 #15 O3 #14 2.840 0.472 1.131 -0.659 39.851 3.558 0.076
C10 #16 S1 #1 5.037 -0.064 0.011 -0.075 -8.409 4.180 0.128
C10 #16 C3 #5 4.298 -0.055 0.022 -0.076 5.988 3.938 0.068
C10 #16 C4 #6 3.876 -0.067 0.083 -0.150 4.974 3.938 0.068
C10 #16 C7 #10 3.702 -0.055 0.148 -0.203 9.479 3.938 0.068
C10 #16 O4 #15 2.996 0.454 1.059 -0.605 -15.570 3.771 0.068
O5 #17 C5 #7 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068
O5 #17 O2 #9 2.769 0.706 1.481 -0.775 33.639 3.558 0.076
O5 #17 C7 #10 4.079 -0.057 0.025 -0.081 -27.893 3.771 0.068
H1 #18 O1 #4 3.410 -0.034 0.025 -0.060 0.000 3.325 0.035
H1 #18 C7 #10 3.724 -0.027 0.018 -0.045 0.000 3.599 0.028
H1 #18 N1 #12 3.162 0.002 0.131 -0.129 0.000 3.563 0.030
H1 #18 C9 #13 2.789 0.277 0.570 -0.293 0.000 3.599 0.028
H2 #19 S1 #1 2.924 0.765 1.367 -0.602 0.000 3.929 0.044
H2 #19 C3 #5 2.593 0.717 1.184 -0.467 0.000 3.599 0.028
H2 #19 C7 #10 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028
H2 #19 C8 #11 3.444 -0.013 0.076 -0.089 0.000 3.763 0.025
H2 #19 H1 #18 2.475 0.057 0.198 -0.141 0.000 2.970 0.022
H3 #20 S1 #1 2.969 0.628 1.174 -0.546 0.000 3.929 0.044
H3 #20 C1 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H3 #20 C2 #3 2.623 0.626 1.061 -0.434 0.000 3.599 0.028
H3 #20 C5 #7 2.795 0.268 0.557 -0.289 0.000 3.599 0.028
H3 #20 C6 #8 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028
H3 #20 O2 #9 2.725 0.134 0.391 -0.257 0.000 3.325 0.035
H3 #20 O3 #14 2.619 0.271 0.603 -0.332 0.000 3.325 0.035
H3 #20 H2 #19 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H4 #21 O1 #4 2.607 0.291 0.632 -0.342 0.000 3.325 0.035
H4 #21 C6 #8 2.835 0.216 0.480 -0.264 0.000 3.599 0.028
H4 #21 O2 #9 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035
H4 #21 C7 #10 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H4 #21 O4 #15 2.616 0.276 0.611 -0.334 0.000 3.325 0.035
H4 #21 H3 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H5 #22 C3 #5 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H5 #22 O2 #9 2.749 0.111 0.355 -0.243 0.000 3.325 0.035
H5 #22 C7 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H5 #22 O3 #14 2.604 0.296 0.641 -0.344 0.000 3.325 0.035
H5 #22 C10 #16 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H5 #22 H3 #20 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H5 #22 H4 #21 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #23 S1 #1 4.279 -0.036 0.015 -0.051 0.000 3.929 0.044
H6 #23 C3 #5 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H6 #23 C4 #6 2.802 0.259 0.543 -0.285 0.000 3.599 0.028
H6 #23 C7 #10 2.623 0.625 1.059 -0.434 0.000 3.599 0.028
H6 #23 O4 #15 2.696 0.164 0.440 -0.275 0.000 3.325 0.035
H6 #23 O5 #17 2.643 0.234 0.547 -0.313 0.000 3.325 0.035
H6 #23 H4 #21 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022
H6 #23 H5 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H7 #24 C1 #2 2.958 0.100 0.301 -0.201 0.000 3.599 0.028
H7 #24 C2 #3 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028
H7 #24 O1 #4 2.749 0.111 0.354 -0.243 0.000 3.325 0.035
H7 #24 C4 #6 2.771 0.304 0.610 -0.306 0.000 3.599 0.028
H7 #24 C5 #7 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028
H7 #24 C6 #8 2.623 0.625 1.059 -0.434 0.000 3.599 0.028
H7 #24 C8 #11 2.900 0.269 0.540 -0.271 0.000 3.763 0.025
H7 #24 N1 #12 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030
H7 #24 H3 #20 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H7 #24 H4 #21 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022
H7 #24 H6 #23 2.383 0.121 0.302 -0.180 0.000 2.970 0.022
H8 #25 C1 #2 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H8 #25 O1 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H8 #25 C8 #11 3.320 0.005 0.118 -0.113 0.000 3.763 0.025
H8 #25 H1 #18 2.570 0.018 0.128 -0.111 0.000 2.970 0.022
H8 #25 H2 #19 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H9 #26 C1 #2 2.885 0.161 0.397 -0.236 0.000 3.599 0.028
H9 #26 O1 #4 2.638 0.242 0.559 -0.317 0.000 3.325 0.035
H9 #26 C8 #11 2.782 0.469 0.823 -0.354 0.000 3.763 0.025
H9 #26 N1 #12 3.213 -0.009 0.108 -0.117 0.000 3.563 0.030
H9 #26 H2 #19 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H10 #27 C1 #2 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H10 #27 O1 #4 2.638 0.240 0.557 -0.317 0.000 3.325 0.035
H10 #27 H2 #19 2.418 0.093 0.257 -0.164 0.000 2.970 0.022
H11 #28 C5 #7 2.816 0.239 0.515 -0.276 0.000 3.599 0.028
H11 #28 O2 #9 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H11 #28 O4 #15 2.720 0.139 0.399 -0.260 0.000 3.325 0.035
H11 #28 H5 #22 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H11 #28 H6 #23 2.502 0.043 0.175 -0.131 0.000 2.970 0.022
H12 #29 C5 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028
H12 #29 O2 #9 2.672 0.194 0.486 -0.292 0.000 3.325 0.035
H12 #29 O4 #15 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035
H12 #29 H5 #22 2.553 0.023 0.139 -0.115 0.000 2.970 0.022
H12 #29 H6 #23 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #30 O1 #4 2.374 -0.018 0.031 -0.049 -30.691 2.469 0.019
H13 #30 C3 #5 2.507 0.392 0.766 -0.374 10.910 3.276 0.033
H13 #30 C5 #7 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033
H13 #30 H3 #20 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H13 #30 H4 #21 2.284 0.083 0.238 -0.156 0.000 2.792 0.021
H14 #31 C4 #6 2.446 0.546 0.984 -0.438 11.176 3.276 0.033
H14 #31 C6 #8 3.259 -0.033 0.035 -0.068 8.430 3.276 0.033
H14 #31 O3 #14 2.343 -0.017 0.036 -0.053 -37.737 2.469 0.019
H14 #31 H4 #21 2.686 -0.020 0.035 -0.054 0.000 2.792 0.021
H14 #31 H5 #22 2.312 0.064 0.208 -0.144 0.000 2.792 0.021
H15 #32 C6 #8 2.460 0.507 0.930 -0.423 11.115 3.276 0.033
H15 #32 O2 #9 2.262 -0.010 0.056 -0.067 -32.170 2.469 0.019
H15 #32 C7 #10 3.533 -0.028 0.012 -0.040 18.906 3.276 0.033
H15 #32 H6 #23 2.764 -0.021 0.024 -0.045 0.000 2.792 0.021
H15 #32 H11 #28 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021
H15 #32 H12 #29 2.329 0.055 0.192 -0.138 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: CEWCUC10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 32 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37
C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37
H10 #21 5 H11 #22 5 H12 #23 5 H13 #24 5
H14 #25 5 H15 #26 5 H16 #27 5 H17 #28 5
H18 #29 5 H19 #30 5 H20 #31 5 H21 #32 5
H22 #33 5 H23 #34 5 H24 #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO O1 #2 OP C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB
C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB
H10 #21 HC H11 #22 HC H12 #23 HC H13 #24 HC
H14 #25 HC H15 #26 HC H16 #27 HC H17 #28 HC
H18 #29 HC H19 #30 HC H20 #31 HC H21 #32 HC
H22 #33 HC H23 #34 HC H24 #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.117 O1 #2 -0.700 C1 #3 -0.139 C2 #4 -0.150
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.139 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150
C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.139 C14 #16 -0.150
C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150
H10 #21 0.150 H11 #22 0.150 H12 #23 0.150 H13 #24 0.150
H14 #25 0.150 H15 #26 0.150 H16 #27 0.150 H17 #28 0.150
H18 #29 0.150 H19 #30 0.150 H20 #31 0.150 H21 #32 0.150
H22 #33 0.150 H23 #34 0.150 H24 #35 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000
C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000
H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 H13 #24 0.000
H14 #25 0.000 H15 #26 0.000 H16 #27 0.000 H17 #28 0.000
H18 #29 0.000 H19 #30 0.000 H20 #31 0.000 H21 #32 0.000
H22 #33 0.000 H23 #34 0.000 H24 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.91582
Bond Stretching 5.71859
Angle Bending 1.41210
Out-of-Plane Bending 0.00209
Stretch-Bend -0.95321
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.02867
Total Torsion 0.02867
Nonbonded
vdW Repulsion 78.51085
vdW Attraction -40.50676
Net vdW 38.00409
Electrostatic 69.70350
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 32 0 1.520 1.510 0.010 0.064 8.296
P1 #1 C1 #3 25 37 0 1.804 1.755 0.049 0.565 3.586
P1 #1 C7 #9 25 37 0 1.804 1.755 0.049 0.564 3.586
P1 #1 C13 #15 25 37 0 1.804 1.755 0.049 0.563 3.586
C1 #3 C2 #4 37 37 0 1.404 1.374 0.030 0.340 5.573
C1 #3 C6 #8 37 37 0 1.403 1.374 0.029 0.309 5.573
C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.168 5.573
C2 #4 H10 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #5 C4 #6 37 37 0 1.393 1.374 0.019 0.138 5.573
C3 #5 H11 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.394 1.374 0.020 0.148 5.573
C4 #6 H12 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.193 5.573
C5 #7 H13 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #8 H14 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #9 C8 #10 37 37 0 1.404 1.374 0.030 0.341 5.573
C7 #9 C12 #14 37 37 0 1.403 1.374 0.029 0.308 5.573
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.168 5.573
C8 #10 H15 #26 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #11 C10 #12 37 37 0 1.393 1.374 0.019 0.138 5.573
C9 #11 H16 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #12 C11 #13 37 37 0 1.394 1.374 0.020 0.148 5.573
C10 #12 H17 #28 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.193 5.573
C11 #13 H18 #29 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #14 H19 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C13 #15 C14 #16 37 37 0 1.404 1.374 0.030 0.341 5.573
C13 #15 C18 #20 37 37 0 1.403 1.374 0.029 0.310 5.573
C14 #16 C15 #17 37 37 0 1.395 1.374 0.021 0.169 5.573
C14 #16 H20 #31 37 5 0 1.089 1.084 0.005 0.011 5.306
C15 #17 C16 #18 37 37 0 1.393 1.374 0.019 0.137 5.573
C15 #17 H21 #32 37 5 0 1.087 1.084 0.003 0.004 5.306
C16 #18 C17 #19 37 37 0 1.394 1.374 0.020 0.148 5.573
C16 #18 H22 #33 37 5 0 1.087 1.084 0.003 0.003 5.306
C17 #19 C18 #20 37 37 0 1.396 1.374 0.022 0.191 5.573
C17 #19 H23 #34 37 5 0 1.087 1.084 0.003 0.004 5.306
C18 #20 H24 #35 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 5.7186
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 C1 32 25 37 0 110.846 113.430 -2.584 0.163 1.097
O1 P1 #1 C7 32 25 37 0 110.847 113.430 -2.583 0.163 1.097
O1 P1 #1 C13 32 25 37 0 110.850 113.430 -2.580 0.163 1.097
C1 P1 #1 C7 37 25 37 0 108.059 107.124 0.935 0.018 0.947
C1 P1 #1 C13 37 25 37 0 108.060 107.124 0.936 0.018 0.947
C7 P1 #1 C13 37 25 37 0 108.061 107.124 0.937 0.018 0.947
P1 C1 #3 C2 25 37 37 0 118.640 121.600 -2.960 0.141 0.718
P1 C1 #3 C6 25 37 37 0 122.670 121.600 1.070 0.018 0.718
C2 C1 #3 C6 37 37 37 0 118.689 119.977 -1.288 0.025 0.669
C1 C2 #4 C3 37 37 37 0 120.753 119.977 0.776 0.009 0.669
C1 C2 #4 H10 37 37 5 0 119.619 120.571 -0.952 0.011 0.563
C3 C2 #4 H10 37 37 5 0 119.626 120.571 -0.945 0.011 0.563
C2 C3 #5 C4 37 37 37 0 119.941 119.977 -0.036 0.000 0.669
C2 C3 #5 H11 37 37 5 0 119.945 120.571 -0.626 0.005 0.563
C4 C3 #5 H11 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C3 C4 #6 C5 37 37 37 0 119.975 119.977 -0.002 0.000 0.669
C3 C4 #6 H12 37 37 5 0 119.977 120.571 -0.594 0.004 0.563
C5 C4 #6 H12 37 37 5 0 120.047 120.571 -0.524 0.003 0.563
C4 C5 #7 C6 37 37 37 0 120.144 119.977 0.167 0.000 0.669
C4 C5 #7 H13 37 37 5 0 119.888 120.571 -0.683 0.006 0.563
C6 C5 #7 H13 37 37 5 0 119.967 120.571 -0.604 0.005 0.563
C1 C6 #8 C5 37 37 37 0 120.497 119.977 0.520 0.004 0.669
C1 C6 #8 H14 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C5 C6 #8 H14 37 37 5 0 118.689 120.571 -1.882 0.044 0.563
P1 C7 #9 C8 25 37 37 0 118.639 121.600 -2.961 0.141 0.718
P1 C7 #9 C12 25 37 37 0 122.669 121.600 1.069 0.018 0.718
C8 C7 #9 C12 37 37 37 0 118.690 119.977 -1.287 0.025 0.669
C7 C8 #10 C9 37 37 37 0 120.751 119.977 0.774 0.009 0.669
C7 C8 #10 H15 37 37 5 0 119.621 120.571 -0.950 0.011 0.563
C9 C8 #10 H15 37 37 5 0 119.628 120.571 -0.943 0.011 0.563
C8 C9 #11 C10 37 37 37 0 119.939 119.977 -0.038 0.000 0.669
C8 C9 #11 H16 37 37 5 0 119.943 120.571 -0.628 0.005 0.563
C10 C9 #11 H16 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
C9 C10 #12 C11 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C9 C10 #12 H17 37 37 5 0 119.973 120.571 -0.598 0.004 0.563
C11 C10 #12 H17 37 37 5 0 120.047 120.571 -0.524 0.003 0.563
C10 C11 #13 C12 37 37 37 0 120.141 119.977 0.164 0.000 0.669
C10 C11 #13 H18 37 37 5 0 119.887 120.571 -0.684 0.006 0.563
C12 C11 #13 H18 37 37 5 0 119.971 120.571 -0.600 0.004 0.563
C7 C12 #14 C11 37 37 37 0 120.499 119.977 0.522 0.004 0.669
C7 C12 #14 H19 37 37 5 0 120.815 120.571 0.244 0.001 0.563
C11 C12 #14 H19 37 37 5 0 118.686 120.571 -1.885 0.044 0.563
P1 C13 #15 C14 25 37 37 0 118.640 121.600 -2.960 0.141 0.718
P1 C13 #15 C18 25 37 37 0 122.672 121.600 1.072 0.018 0.718
C14 C13 #15 C18 37 37 37 0 118.686 119.977 -1.291 0.025 0.669
C13 C14 #16 C15 37 37 37 0 120.753 119.977 0.776 0.009 0.669
C13 C14 #16 H20 37 37 5 0 119.618 120.571 -0.953 0.011 0.563
C15 C14 #16 H20 37 37 5 0 119.628 120.571 -0.943 0.011 0.563
C14 C15 #17 C16 37 37 37 0 119.937 119.977 -0.040 0.000 0.669
C14 C15 #17 H21 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C16 C15 #17 H21 37 37 5 0 120.121 120.571 -0.450 0.003 0.563
C15 C16 #18 C17 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C15 C16 #18 H22 37 37 5 0 119.974 120.571 -0.597 0.004 0.563
C17 C16 #18 H22 37 37 5 0 120.046 120.571 -0.525 0.003 0.563
C16 C17 #19 C18 37 37 37 0 120.146 119.977 0.169 0.000 0.669
C16 C17 #19 H23 37 37 5 0 119.885 120.571 -0.686 0.006 0.563
C18 C17 #19 H23 37 37 5 0 119.969 120.571 -0.602 0.004 0.563
C13 C18 #20 C17 37 37 37 0 120.498 119.977 0.521 0.004 0.669
C13 C18 #20 H24 37 37 5 0 120.813 120.571 0.242 0.001 0.563
C17 C18 #20 H24 37 37 5 0 118.689 120.571 -1.882 0.044 0.563
TOTAL ANGLE STRAIN ENERGY = 1.4121
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 C1 32 25 37 0 110.846 -2.584 0.010 -0.020 0.300
C1 P1 #1 O1 37 25 32 0 110.846 -2.584 0.049 -0.096 0.300
O1 P1 #1 C7 32 25 37 0 110.847 -2.583 0.010 -0.020 0.300
C7 P1 #1 O1 37 25 32 0 110.847 -2.583 0.049 -0.096 0.300
O1 P1 #1 C13 32 25 37 0 110.850 -2.580 0.010 -0.020 0.300
C13 P1 #1 O1 37 25 32 0 110.850 -2.580 0.049 -0.095 0.300
C1 P1 #1 C7 37 25 37 0 108.059 0.935 0.049 0.035 0.300
C7 P1 #1 C1 37 25 37 0 108.059 0.935 0.049 0.035 0.300
C1 P1 #1 C13 37 25 37 0 108.060 0.936 0.049 0.035 0.300
C13 P1 #1 C1 37 25 37 0 108.060 0.936 0.049 0.035 0.300
C7 P1 #1 C13 37 25 37 0 108.061 0.937 0.049 0.035 0.300
C13 P1 #1 C7 37 25 37 0 108.061 0.937 0.049 0.035 0.300
P1 C1 #3 C2 25 37 37 0 118.640 -2.960 0.049 -0.183 0.500
C2 C1 #3 P1 37 37 25 0 118.640 -2.960 0.030 -0.067 0.300
P1 C1 #3 C6 25 37 37 0 122.670 1.070 0.049 0.066 0.500
C6 C1 #3 P1 37 37 25 0 122.670 1.070 0.029 0.023 0.300
C2 C1 #3 C6 37 37 37 0 118.689 -1.288 0.030 0.040 -0.411
C6 C1 #3 C2 37 37 37 0 118.689 -1.288 0.029 0.038 -0.411
C1 C2 #4 C3 37 37 37 0 120.753 0.776 0.030 -0.024 -0.411
C3 C2 #4 C1 37 37 37 0 120.753 0.776 0.021 -0.017 -0.411
C1 C2 #4 H10 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250
H10 C2 #4 C1 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279
C3 C2 #4 H10 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250
H10 C2 #4 C3 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279
C2 C3 #5 C4 37 37 37 0 119.941 -0.036 0.021 0.001 -0.411
C4 C3 #5 C2 37 37 37 0 119.941 -0.036 0.019 0.001 -0.411
C2 C3 #5 H11 37 37 5 0 119.945 -0.626 0.021 -0.008 0.250
H11 C3 #5 C2 5 37 37 0 119.945 -0.626 0.003 -0.001 0.279
C4 C3 #5 H11 37 37 5 0 120.114 -0.457 0.019 -0.005 0.250
H11 C3 #5 C4 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 119.975 -0.002 0.019 0.000 -0.411
C5 C4 #6 C3 37 37 37 0 119.975 -0.002 0.020 0.000 -0.411
C3 C4 #6 H12 37 37 5 0 119.977 -0.594 0.019 -0.007 0.250
H12 C4 #6 C3 5 37 37 0 119.977 -0.594 0.003 -0.001 0.279
C5 C4 #6 H12 37 37 5 0 120.047 -0.524 0.020 -0.006 0.250
H12 C4 #6 C5 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279
C4 C5 #7 C6 37 37 37 0 120.144 0.167 0.020 -0.003 -0.411
C6 C5 #7 C4 37 37 37 0 120.144 0.167 0.022 -0.004 -0.411
C4 C5 #7 H13 37 37 5 0 119.888 -0.683 0.020 -0.008 0.250
H13 C5 #7 C4 5 37 37 0 119.888 -0.683 0.003 -0.002 0.279
C6 C5 #7 H13 37 37 5 0 119.967 -0.604 0.022 -0.009 0.250
H13 C5 #7 C6 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279
C1 C6 #8 C5 37 37 37 0 120.497 0.520 0.029 -0.015 -0.411
C5 C6 #8 C1 37 37 37 0 120.497 0.520 0.022 -0.012 -0.411
C1 C6 #8 H14 37 37 5 0 120.814 0.243 0.029 0.004 0.250
H14 C6 #8 C1 5 37 37 0 120.814 0.243 0.003 0.001 0.279
C5 C6 #8 H14 37 37 5 0 118.689 -1.882 0.022 -0.027 0.250
H14 C6 #8 C5 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279
P1 C7 #9 C8 25 37 37 0 118.639 -2.961 0.049 -0.183 0.500
C8 C7 #9 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300
P1 C7 #9 C12 25 37 37 0 122.669 1.069 0.049 0.066 0.500
C12 C7 #9 P1 37 37 25 0 122.669 1.069 0.029 0.023 0.300
C8 C7 #9 C12 37 37 37 0 118.690 -1.287 0.030 0.040 -0.411
C12 C7 #9 C8 37 37 37 0 118.690 -1.287 0.029 0.038 -0.411
C7 C8 #10 C9 37 37 37 0 120.751 0.774 0.030 -0.024 -0.411
C9 C8 #10 C7 37 37 37 0 120.751 0.774 0.021 -0.017 -0.411
C7 C8 #10 H15 37 37 5 0 119.621 -0.950 0.030 -0.018 0.250
H15 C8 #10 C7 5 37 37 0 119.621 -0.950 0.005 -0.004 0.279
C9 C8 #10 H15 37 37 5 0 119.628 -0.943 0.021 -0.012 0.250
H15 C8 #10 C9 5 37 37 0 119.628 -0.943 0.005 -0.004 0.279
C8 C9 #11 C10 37 37 37 0 119.939 -0.038 0.021 0.001 -0.411
C10 C9 #11 C8 37 37 37 0 119.939 -0.038 0.019 0.001 -0.411
C8 C9 #11 H16 37 37 5 0 119.943 -0.628 0.021 -0.008 0.250
H16 C9 #11 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279
C10 C9 #11 H16 37 37 5 0 120.117 -0.454 0.019 -0.005 0.250
H16 C9 #11 C10 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
C9 C10 #12 C11 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C11 C10 #12 C9 37 37 37 0 119.980 0.003 0.020 0.000 -0.411
C9 C10 #12 H17 37 37 5 0 119.973 -0.598 0.019 -0.007 0.250
H17 C10 #12 C9 5 37 37 0 119.973 -0.598 0.003 -0.001 0.279
C11 C10 #12 H17 37 37 5 0 120.047 -0.524 0.020 -0.006 0.250
H17 C10 #12 C11 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279
C10 C11 #13 C12 37 37 37 0 120.141 0.164 0.020 -0.003 -0.411
C12 C11 #13 C10 37 37 37 0 120.141 0.164 0.022 -0.004 -0.411
C10 C11 #13 H18 37 37 5 0 119.887 -0.684 0.020 -0.008 0.250
H18 C11 #13 C10 5 37 37 0 119.887 -0.684 0.003 -0.002 0.279
C12 C11 #13 H18 37 37 5 0 119.971 -0.600 0.022 -0.008 0.250
H18 C11 #13 C12 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279
C7 C12 #14 C11 37 37 37 0 120.499 0.522 0.029 -0.015 -0.411
C11 C12 #14 C7 37 37 37 0 120.499 0.522 0.022 -0.012 -0.411
C7 C12 #14 H19 37 37 5 0 120.815 0.244 0.029 0.004 0.250
H19 C12 #14 C7 5 37 37 0 120.815 0.244 0.003 0.001 0.279
C11 C12 #14 H19 37 37 5 0 118.686 -1.885 0.022 -0.027 0.250
H19 C12 #14 C11 5 37 37 0 118.686 -1.885 0.003 -0.004 0.279
P1 C13 #15 C14 25 37 37 0 118.640 -2.960 0.049 -0.182 0.500
C14 C13 #15 P1 37 37 25 0 118.640 -2.960 0.030 -0.067 0.300
P1 C13 #15 C18 25 37 37 0 122.672 1.072 0.049 0.066 0.500
C18 C13 #15 P1 37 37 25 0 122.672 1.072 0.029 0.023 0.300
C14 C13 #15 C18 37 37 37 0 118.686 -1.291 0.030 0.040 -0.411
C18 C13 #15 C14 37 37 37 0 118.686 -1.291 0.029 0.038 -0.411
C13 C14 #16 C15 37 37 37 0 120.753 0.776 0.030 -0.024 -0.411
C15 C14 #16 C13 37 37 37 0 120.753 0.776 0.021 -0.017 -0.411
C13 C14 #16 H20 37 37 5 0 119.618 -0.953 0.030 -0.018 0.250
H20 C14 #16 C13 5 37 37 0 119.618 -0.953 0.005 -0.004 0.279
C15 C14 #16 H20 37 37 5 0 119.628 -0.943 0.021 -0.012 0.250
H20 C14 #16 C15 5 37 37 0 119.628 -0.943 0.005 -0.004 0.279
C14 C15 #17 C16 37 37 37 0 119.937 -0.040 0.021 0.001 -0.411
C16 C15 #17 C14 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C14 C15 #17 H21 37 37 5 0 119.941 -0.630 0.021 -0.008 0.250
H21 C15 #17 C14 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279
C16 C15 #17 H21 37 37 5 0 120.121 -0.450 0.019 -0.005 0.250
H21 C15 #17 C16 5 37 37 0 120.121 -0.450 0.003 -0.001 0.279
C15 C16 #18 C17 37 37 37 0 119.979 0.002 0.019 0.000 -0.411
C17 C16 #18 C15 37 37 37 0 119.979 0.002 0.020 0.000 -0.411
C15 C16 #18 H22 37 37 5 0 119.974 -0.597 0.019 -0.007 0.250
H22 C16 #18 C15 5 37 37 0 119.974 -0.597 0.003 -0.001 0.279
C17 C16 #18 H22 37 37 5 0 120.046 -0.525 0.020 -0.006 0.250
H22 C16 #18 C17 5 37 37 0 120.046 -0.525 0.003 -0.001 0.279
C16 C17 #19 C18 37 37 37 0 120.146 0.169 0.020 -0.003 -0.411
C18 C17 #19 C16 37 37 37 0 120.146 0.169 0.022 -0.004 -0.411
C16 C17 #19 H23 37 37 5 0 119.885 -0.686 0.020 -0.008 0.250
H23 C17 #19 C16 5 37 37 0 119.885 -0.686 0.003 -0.002 0.279
C18 C17 #19 H23 37 37 5 0 119.969 -0.602 0.022 -0.008 0.250
H23 C17 #19 C18 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279
C13 C18 #20 C17 37 37 37 0 120.498 0.521 0.029 -0.015 -0.411
C17 C18 #20 C13 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411
C13 C18 #20 H24 37 37 5 0 120.813 0.242 0.029 0.004 0.250
H24 C18 #20 C13 5 37 37 0 120.813 0.242 0.003 0.001 0.279
C17 C18 #20 H24 37 37 5 0 118.689 -1.882 0.022 -0.026 0.250
H24 C18 #20 C17 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9532
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P1 C1 C2 C6 #8 25 37 37 37 0.401 0.000 0.035
P1 C1 C6 C2 #4 25 37 37 37 -0.418 0.000 0.035
C2 C1 C6 P1 #1 37 37 37 25 0.401 0.000 0.035
C1 C2 C3 H10 #21 37 37 37 5 0.329 0.000 0.015
C1 C2 H10 C3 #5 37 37 5 37 -0.325 0.000 0.015
C3 C2 H10 C1 #3 37 37 5 37 0.325 0.000 0.015
C2 C3 C4 H11 #22 37 37 37 5 0.250 0.000 0.015
C2 C3 H11 C4 #6 37 37 5 37 -0.250 0.000 0.015
C4 C3 H11 C2 #4 37 37 5 37 0.251 0.000 0.015
C3 C4 C5 H12 #23 37 37 37 5 0.290 0.000 0.015
C3 C4 H12 C5 #7 37 37 5 37 -0.290 0.000 0.015
C5 C4 H12 C3 #5 37 37 5 37 0.290 0.000 0.015
C4 C5 C6 H13 #24 37 37 37 5 0.225 0.000 0.015
C4 C5 H13 C6 #8 37 37 5 37 -0.225 0.000 0.015
C6 C5 H13 C4 #6 37 37 5 37 0.225 0.000 0.015
C1 C6 C5 H14 #25 37 37 37 5 -0.127 0.000 0.015
C1 C6 H14 C5 #7 37 37 5 37 0.128 0.000 0.015
C5 C6 H14 C1 #3 37 37 5 37 -0.125 0.000 0.015
P1 C7 C8 C12 #14 25 37 37 37 0.402 0.000 0.035
P1 C7 C12 C8 #10 25 37 37 37 -0.419 0.000 0.035
C8 C7 C12 P1 #1 37 37 37 25 0.402 0.000 0.035
C7 C8 C9 H15 #26 37 37 37 5 0.332 0.000 0.015
C7 C8 H15 C9 #11 37 37 5 37 -0.329 0.000 0.015
C9 C8 H15 C7 #9 37 37 5 37 0.329 0.000 0.015
C8 C9 C10 H16 #27 37 37 37 5 0.244 0.000 0.015
C8 C9 H16 C10 #12 37 37 5 37 -0.244 0.000 0.015
C10 C9 H16 C8 #10 37 37 5 37 0.244 0.000 0.015
C9 C10 C11 H17 #28 37 37 37 5 0.293 0.000 0.015
C9 C10 H17 C11 #13 37 37 5 37 -0.293 0.000 0.015
C11 C10 H17 C9 #11 37 37 5 37 0.293 0.000 0.015
C10 C11 C12 H18 #29 37 37 37 5 0.220 0.000 0.015
C10 C11 H18 C12 #14 37 37 5 37 -0.220 0.000 0.015
C12 C11 H18 C10 #12 37 37 5 37 0.220 0.000 0.015
C7 C12 C11 H19 #30 37 37 37 5 -0.131 0.000 0.015
C7 C12 H19 C11 #13 37 37 5 37 0.131 0.000 0.015
C11 C12 H19 C7 #9 37 37 5 37 -0.129 0.000 0.015
P1 C13 C14 C18 #20 25 37 37 37 0.402 0.000 0.035
P1 C13 C18 C14 #16 25 37 37 37 -0.419 0.000 0.035
C14 C13 C18 P1 #1 37 37 37 25 0.402 0.000 0.035
C13 C14 C15 H20 #31 37 37 37 5 0.331 0.000 0.015
C13 C14 H20 C15 #17 37 37 5 37 -0.327 0.000 0.015
C15 C14 H20 C13 #15 37 37 5 37 0.327 0.000 0.015
C14 C15 C16 H21 #32 37 37 37 5 0.243 0.000 0.015
C14 C15 H21 C16 #18 37 37 5 37 -0.243 0.000 0.015
C16 C15 H21 C14 #16 37 37 5 37 0.243 0.000 0.015
C15 C16 C17 H22 #33 37 37 37 5 0.296 0.000 0.015
C15 C16 H22 C17 #19 37 37 5 37 -0.296 0.000 0.015
C17 C16 H22 C15 #17 37 37 5 37 0.296 0.000 0.015
C16 C17 C18 H23 #34 37 37 37 5 0.222 0.000 0.015
C16 C17 H23 C18 #20 37 37 5 37 -0.221 0.000 0.015
C18 C17 H23 C16 #18 37 37 5 37 0.221 0.000 0.015
C13 C18 C17 H24 #35 37 37 37 5 -0.129 0.000 0.015
C13 C18 H24 C17 #19 37 37 5 37 0.129 0.000 0.015
C17 C18 H24 C13 #15 37 37 5 37 -0.127 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0021
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #3 C2 #4 C3 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000
P1 C1 #3 C2 #4 H10 25 37 37 5 0 1.096 0.003 0.000 7.000 0.000
P1 C1 #3 C6 #8 C5 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000
P1 C1 #3 C6 #8 H14 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000
P1 C7 #9 C8 #10 C9 25 37 37 37 0 -179.287 0.001 0.000 7.000 0.000
P1 C7 #9 C8 #10 H15 25 37 37 5 0 1.095 0.003 0.000 7.000 0.000
P1 C7 #9 C12 #14 C11 25 37 37 37 0 179.285 0.001 0.000 7.000 0.000
P1 C7 #9 C12 #14 H19 25 37 37 5 0 -0.868 0.002 0.000 7.000 0.000
P1 C13 #15 C14 #16 C15 25 37 37 37 0 -179.285 0.001 0.000 7.000 0.000
P1 C13 #15 C14 #16 H20 25 37 37 5 0 1.095 0.003 0.000 7.000 0.000
P1 C13 #15 C18 #20 C17 25 37 37 37 0 179.283 0.001 0.000 7.000 0.000
P1 C13 #15 C18 #20 H24 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000
O1 P1 #1 C1 #3 C2 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000
O1 P1 #1 C1 #3 C6 32 25 37 37 0 144.037 0.000 0.000 0.000 0.000
O1 P1 #1 C7 #9 C8 32 25 37 37 0 -36.435 0.000 0.000 0.000 0.000
O1 P1 #1 C7 #9 C12 32 25 37 37 0 144.043 0.000 0.000 0.000 0.000
O1 P1 #1 C13 #15 C14 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000
O1 P1 #1 C13 #15 C18 32 25 37 37 0 144.040 0.000 0.000 0.000 0.000
C1 P1 #1 C7 #9 C8 37 25 37 37 0 85.212 0.000 0.000 0.000 0.000
C1 P1 #1 C7 #9 C12 37 25 37 37 0 -94.310 0.000 0.000 0.000 0.000
C1 P1 #1 C13 #15 C14 37 25 37 37 0 -158.088 0.000 0.000 0.000 0.000
C1 P1 #1 C13 #15 C18 37 25 37 37 0 22.390 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.084 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H11 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H13 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C2 C1 #3 P1 #1 C7 37 37 25 37 0 -158.086 0.000 0.000 0.000 0.000
C2 C1 #3 P1 #1 C13 37 37 25 37 0 85.214 0.000 0.000 0.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.243 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 H14 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.113 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H12 37 37 37 5 0 -179.778 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.130 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H13 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 H10 37 37 37 5 0 179.537 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H14 37 37 37 5 0 -179.805 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H11 37 37 37 5 0 179.597 0.000 0.000 7.000 0.000
C6 C1 #3 P1 #1 C7 37 37 25 37 0 22.390 0.000 0.000 0.000 0.000
C6 C1 #3 P1 #1 C13 37 37 25 37 0 -94.310 0.000 0.000 0.000 0.000
C6 C1 #3 C2 #4 H10 37 37 37 5 0 -179.361 0.001 0.000 7.000 0.000
C6 C5 #7 C4 #6 H12 37 37 37 5 0 179.795 0.000 0.000 7.000 0.000
C7 P1 #1 C13 #15 C14 37 25 37 37 0 85.213 0.000 0.000 0.000 0.000
C7 P1 #1 C13 #15 C18 37 25 37 37 0 -94.309 0.000 0.000 0.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.078 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H16 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 H18 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C8 C7 #9 P1 #1 C13 37 37 25 37 0 -158.089 0.000 0.000 0.000 0.000
C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.237 0.000 0.000 7.000 0.000
C8 C7 #9 C12 #14 H19 37 37 37 5 0 179.610 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.120 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H17 37 37 37 5 0 -179.781 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.254 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.136 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 H18 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C10 C9 #11 C8 #10 H15 37 37 37 5 0 179.540 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 H19 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000
C11 C10 #12 C9 #11 H16 37 37 37 5 0 179.599 0.000 0.000 7.000 0.000
C12 C7 #9 P1 #1 C13 37 37 25 37 0 22.389 0.000 0.000 0.000 0.000
C12 C7 #9 C8 #10 H15 37 37 37 5 0 -179.363 0.001 0.000 7.000 0.000
C12 C11 #13 C10 #12 H17 37 37 37 5 0 179.797 0.000 0.000 7.000 0.000
C13 C14 #16 C15 #17 C16 37 37 37 37 0 -0.079 0.000 0.000 7.000 0.000
C13 C14 #16 C15 #17 H21 37 37 37 5 0 -179.799 0.000 0.000 7.000 0.000
C13 C18 #20 C17 #19 C16 37 37 37 37 0 0.046 0.000 0.000 7.000 0.000
C13 C18 #20 C17 #19 H23 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C14 C13 #15 C18 #20 C17 37 37 37 37 0 -0.239 0.000 0.000 7.000 0.000
C14 C13 #15 C18 #20 H24 37 37 37 5 0 179.611 0.000 0.000 7.000 0.000
C14 C15 #17 C16 #18 C17 37 37 37 37 0 -0.119 0.000 0.000 7.000 0.000
C14 C15 #17 C16 #18 H22 37 37 37 5 0 -179.778 0.000 0.000 7.000 0.000
C15 C14 #16 C13 #15 C18 37 37 37 37 0 0.256 0.000 0.000 7.000 0.000
C15 C16 #18 C17 #19 C18 37 37 37 37 0 0.136 0.000 0.000 7.000 0.000
C15 C16 #18 C17 #19 H23 37 37 37 5 0 -179.608 0.000 0.000 7.000 0.000
C16 C15 #17 C14 #16 H20 37 37 37 5 0 179.541 0.000 0.000 7.000 0.000
C16 C17 #19 C18 #20 H24 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C17 C16 #18 C15 #17 H21 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000
C18 C13 #15 C14 #16 H20 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000
C18 C17 #19 C16 #18 H22 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
H10 C2 #4 C3 #5 H11 5 37 37 5 0 -0.174 0.000 0.000 7.000 0.000
H11 C3 #5 C4 #6 H12 5 37 37 5 0 -0.068 0.000 0.000 7.000 0.000
H12 C4 #6 C5 #7 H13 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000
H13 C5 #7 C6 #8 H14 5 37 37 5 0 -0.065 0.000 0.000 7.000 0.000
H15 C8 #10 C9 #11 H16 5 37 37 5 0 -0.179 0.000 0.000 7.000 0.000
H16 C9 #11 C10 #12 H17 5 37 37 5 0 -0.063 0.000 0.000 7.000 0.000
H17 C10 #12 C11 #13 H18 5 37 37 5 0 0.052 0.000 0.000 7.000 0.000
H18 C11 #13 C12 #14 H19 5 37 37 5 0 -0.060 0.000 0.000 7.000 0.000
H20 C14 #16 C15 #17 H21 5 37 37 5 0 -0.179 0.000 0.000 7.000 0.000
H21 C15 #17 C16 #18 H22 5 37 37 5 0 -0.059 0.000 0.000 7.000 0.000
H22 C16 #18 C17 #19 H23 5 37 37 5 0 0.050 0.000 0.000 7.000 0.000
H23 C17 #19 C18 #20 H24 5 37 37 5 0 -0.063 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0287
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.708 38.004 78.511 -40.507 69.703 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C3 #5 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C3 #5 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C4 #6 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C4 #6 C1 #3 2.808 3.782 5.579 -1.797 1.817 4.193 0.068
C5 #7 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125
C5 #7 C2 #4 2.785 4.091 5.983 -1.892 1.976 4.193 0.068
C6 #8 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C6 #8 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C7 #9 C2 #4 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C7 #9 C5 #7 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C7 #9 C6 #8 3.214 0.786 1.546 -0.760 1.591 4.193 0.068
C8 #10 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C8 #10 C1 #3 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C8 #10 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C8 #10 C6 #8 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C9 #11 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C9 #11 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C9 #11 C6 #8 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C10 #12 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C10 #12 C7 #9 2.808 3.782 5.580 -1.798 1.817 4.193 0.068
C11 #13 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125
C11 #13 C6 #8 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C11 #13 C8 #10 2.785 4.091 5.982 -1.892 1.976 4.193 0.068
C12 #14 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C12 #14 C1 #3 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C12 #14 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C12 #14 C9 #11 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C13 #15 C2 #4 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C13 #15 C6 #8 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C13 #15 C8 #10 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C13 #15 C11 #13 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C13 #15 C12 #14 3.214 0.786 1.546 -0.760 1.591 4.193 0.068
C14 #16 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C14 #16 C1 #3 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C14 #16 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C14 #16 C7 #9 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C14 #16 C8 #10 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C14 #16 C12 #14 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C15 #17 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C15 #17 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C15 #17 C12 #14 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C16 #18 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C16 #18 C13 #15 2.808 3.782 5.579 -1.797 1.817 4.193 0.068
C17 #19 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125
C17 #19 C1 #3 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C17 #19 C12 #14 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C17 #19 C14 #16 2.785 4.092 5.984 -1.892 1.976 4.193 0.068
C18 #20 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C18 #20 C1 #3 3.214 0.785 1.545 -0.760 1.591 4.193 0.068
C18 #20 C2 #4 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C18 #20 C3 #5 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C18 #20 C5 #7 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C18 #20 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C18 #20 C7 #9 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C18 #20 C12 #14 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C18 #20 C15 #17 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
H10 #21 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061
H10 #21 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H10 #21 C4 #6 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H10 #21 C5 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #21 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #21 C13 #15 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H10 #21 C18 #20 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H11 #22 C1 #3 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H11 #22 C5 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H11 #22 C6 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H11 #22 H10 #21 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H12 #23 C1 #3 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H12 #23 C2 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H12 #23 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #23 H11 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H13 #24 C1 #3 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H13 #24 C2 #4 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H13 #24 C3 #5 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H13 #24 H12 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H14 #25 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H14 #25 C2 #4 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H14 #25 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H14 #25 C4 #6 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H14 #25 C7 #9 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H14 #25 C8 #10 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H14 #25 C11 #13 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H14 #25 C12 #14 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H14 #25 C13 #15 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H14 #25 C18 #20 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H14 #25 H13 #24 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H15 #26 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061
H15 #26 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H15 #26 C1 #3 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H15 #26 C6 #8 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H15 #26 C10 #12 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H15 #26 C11 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H15 #26 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H16 #27 C7 #9 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H16 #27 C11 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H16 #27 C12 #14 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H16 #27 H15 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H17 #28 C7 #9 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H17 #28 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H17 #28 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H17 #28 H16 #27 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H18 #29 C7 #9 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H18 #29 C8 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H18 #29 C9 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H18 #29 H17 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H19 #30 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H19 #30 C1 #3 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H19 #30 C6 #8 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H19 #30 C8 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H19 #30 C9 #11 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H19 #30 C10 #12 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H19 #30 C13 #15 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H19 #30 C14 #16 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H19 #30 C17 #19 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H19 #30 C18 #20 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H19 #30 H18 #29 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H20 #31 P1 #1 2.878 0.154 0.547 -0.393 14.250 3.449 0.061
H20 #31 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H20 #31 C7 #9 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H20 #31 C12 #14 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H20 #31 C16 #18 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H20 #31 C17 #19 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H20 #31 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H21 #32 C13 #15 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H21 #32 C17 #19 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H21 #32 C18 #20 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H21 #32 H20 #31 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H22 #33 C13 #15 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H22 #33 C14 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H22 #33 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H22 #33 H21 #32 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H23 #34 C13 #15 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H23 #34 C14 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H23 #34 C15 #17 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H23 #34 H22 #33 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H24 #35 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H24 #35 C1 #3 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H24 #35 C2 #4 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H24 #35 C5 #7 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H24 #35 C6 #8 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H24 #35 C7 #9 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H24 #35 C12 #14 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H24 #35 C14 #16 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H24 #35 C15 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H24 #35 C16 #18 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H24 #35 H23 #34 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: CEWVIJ10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 39 N4 #6 66 C1 #7 3 C2 #8 64
C3 #9 63 C4 #10 3 C5 #11 63 C6 #12 1
C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1
H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
H13 #29 5 H14 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NPYL N4 #6 N5B C1 #7 CONN C2 #8 C5B
C3 #9 C5A C4 #10 C=ON C5 #11 C5A C6 #12 CR
C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR
H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
H13 #29 HC H14 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.420 N2 #4 -0.423
N3 #5 0.033 N4 #6 -0.565 C1 #7 0.690 C2 #8 0.290
C3 #9 -0.237 C4 #10 0.715 C5 #11 0.037 C6 #12 0.300
C7 #13 0.300 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
H1 #17 0.270 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -123.17150
Bond Stretching 2.65739
Angle Bending 6.61749
Out-of-Plane Bending -0.00114
Stretch-Bend -0.28944
Bond Torsion
Rotatable Bonds -6.50541
Ring Bonds -1.39244
Total Torsion -7.89785
Nonbonded
vdW Repulsion 53.23950
vdW Attraction -30.77226
Net vdW 22.46724
Electrostatic -146.72520
RMS gradient = 2.18E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 7 3 0 1.235 1.222 0.013 0.151 12.950
O2 #2 C4 #10 7 3 0 1.227 1.222 0.005 0.019 12.950
N1 #3 C1 #7 10 3 0 1.412 1.369 0.043 0.699 5.829
N1 #3 C4 #10 10 3 0 1.396 1.369 0.027 0.299 5.829
N1 #3 C6 #12 10 1 0 1.450 1.436 0.014 0.060 4.664
N2 #4 C1 #7 10 3 0 1.399 1.369 0.030 0.355 5.829
N2 #4 C2 #8 10 64 0 1.375 1.376 -0.001 0.000 5.952
N2 #4 C7 #13 10 1 0 1.461 1.436 0.025 0.204 4.664
N3 #5 C3 #9 39 63 0 1.364 1.364 0.000 0.000 6.301
N3 #5 C5 #11 39 63 0 1.371 1.364 0.007 0.022 6.301
N3 #5 H1 #17 39 23 0 1.012 1.012 0.000 0.000 7.112
N4 #6 C2 #8 66 64 0 1.362 1.369 -0.007 0.015 4.456
N4 #6 C5 #11 66 63 0 1.318 1.313 0.005 0.017 8.326
C2 #8 C3 #9 64 63 0 1.359 1.377 -0.018 0.174 7.118
C3 #9 C4 #10 63 3 1 1.417 1.423 -0.006 0.016 5.468
C5 #11 H2 #18 63 5 0 1.082 1.080 0.002 0.002 5.531
C6 #12 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 C8 #14 1 1 0 1.541 1.508 0.033 0.317 4.258
C7 #13 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #13 H7 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #14 C9 #15 1 1 0 1.530 1.508 0.022 0.141 4.258
C8 #14 C10 #16 1 1 0 1.530 1.508 0.022 0.137 4.258
C8 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #15 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #15 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #15 H11 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #16 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #16 H13 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #16 H14 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.6574
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 3 0 125.617 120.274 5.343 0.427 0.709
C1 N1 #3 C6 3 10 1 0 116.278 119.600 -3.322 0.203 0.821
C4 N1 #3 C6 3 10 1 0 118.100 119.600 -1.500 0.041 0.821
C1 N2 #4 C2 3 10 64 0 119.062 117.574 1.488 0.050 1.048
C1 N2 #4 C7 3 10 1 0 120.264 119.600 0.664 0.008 0.821
C2 N2 #4 C7 64 10 1 0 120.669 121.315 -0.646 0.009 0.960
C3 N3 #5 C5 63 39 63 0 106.602 109.599 -2.997 0.232 1.152
C3 N3 #5 H1 63 39 23 0 126.316 127.770 -1.454 0.026 0.551
C5 N3 #5 H1 63 39 23 0 127.082 127.770 -0.688 0.006 0.551
C2 N4 #6 C5 64 66 63 0 104.511 103.779 0.732 0.014 1.206
O1 C1 #7 N1 7 3 10 0 120.889 127.152 -6.263 0.814 0.907
O1 C1 #7 N2 7 3 10 0 121.820 127.152 -5.332 0.586 0.907
N1 C1 #7 N2 10 3 10 0 117.291 114.923 2.368 0.195 1.612
N2 C2 #8 N4 10 64 66 0 126.821 121.125 5.696 0.727 1.065
N2 C2 #8 C3 10 64 63 0 121.590 123.695 -2.105 0.092 0.937
N4 C2 #8 C3 66 64 63 0 111.589 111.621 -0.032 0.000 1.038
N3 C3 #9 C2 39 63 64 0 105.557 107.255 -1.698 0.052 0.813
N3 C3 #9 C4 39 63 3 1 130.591 125.395 5.196 0.513 0.900
C2 C3 #9 C4 64 63 3 1 123.852 130.065 -6.213 0.676 0.766
O2 C4 #10 N1 7 3 10 0 125.183 127.152 -1.969 0.078 0.907
O2 C4 #10 C3 7 3 63 1 122.233 126.456 -4.223 0.417 1.036
N1 C4 #10 C3 10 3 63 1 112.585 114.623 -2.038 0.099 1.075
N3 C5 #11 N4 39 63 66 0 111.742 110.865 0.877 0.017 1.012
N3 C5 #11 H2 39 63 5 0 122.363 121.127 1.236 0.020 0.617
N4 C5 #11 H2 66 63 5 0 125.895 125.134 0.761 0.008 0.643
N1 C6 #12 H3 10 1 5 0 108.860 107.646 1.214 0.024 0.740
N1 C6 #12 H4 10 1 5 0 109.062 107.646 1.416 0.032 0.740
N1 C6 #12 H5 10 1 5 0 112.569 107.646 4.923 0.380 0.740
H3 C6 #12 H4 5 1 5 0 108.400 108.836 -0.436 0.002 0.516
H3 C6 #12 H5 5 1 5 0 108.960 108.836 0.124 0.000 0.516
H4 C6 #12 H5 5 1 5 0 108.906 108.836 0.070 0.000 0.516
N2 C7 #13 C8 10 1 1 0 113.380 109.960 3.420 0.263 1.050
N2 C7 #13 H6 10 1 5 0 109.548 107.646 1.902 0.058 0.740
N2 C7 #13 H7 10 1 5 0 107.629 107.646 -0.017 0.000 0.740
C8 C7 #13 H6 1 1 5 0 109.747 110.549 -0.802 0.009 0.636
C8 C7 #13 H7 1 1 5 0 110.148 110.549 -0.401 0.002 0.636
H6 C7 #13 H7 5 1 5 0 106.116 108.836 -2.720 0.085 0.516
C7 C8 #14 C9 1 1 1 0 109.781 109.608 0.173 0.001 0.851
C7 C8 #14 C10 1 1 1 0 112.169 109.608 2.561 0.120 0.851
C7 C8 #14 H8 1 1 5 0 109.290 110.549 -1.259 0.022 0.636
C9 C8 #14 C10 1 1 1 0 109.834 109.608 0.226 0.001 0.851
C9 C8 #14 H8 1 1 5 0 107.779 110.549 -2.770 0.109 0.636
C10 C8 #14 H8 1 1 5 0 107.870 110.549 -2.679 0.102 0.636
C8 C9 #15 H9 1 1 5 0 110.799 110.549 0.250 0.001 0.636
C8 C9 #15 H10 1 1 5 0 111.294 110.549 0.745 0.008 0.636
C8 C9 #15 H11 1 1 5 0 110.835 110.549 0.286 0.001 0.636
H9 C9 #15 H10 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H9 C9 #15 H11 5 1 5 0 107.684 108.836 -1.152 0.015 0.516
H10 C9 #15 H11 5 1 5 0 108.025 108.836 -0.811 0.007 0.516
C8 C10 #16 H12 1 1 5 0 111.226 110.549 0.677 0.006 0.636
C8 C10 #16 H13 1 1 5 0 110.720 110.549 0.171 0.000 0.636
C8 C10 #16 H14 1 1 5 0 111.302 110.549 0.753 0.008 0.636
H12 C10 #16 H13 5 1 5 0 107.283 108.836 -1.553 0.028 0.516
H12 C10 #16 H14 5 1 5 0 108.229 108.836 -0.607 0.004 0.516
H13 C10 #16 H14 5 1 5 0 107.920 108.836 -0.916 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 6.6175
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 3 0 125.617 5.343 0.043 -0.125 -0.219
C4 N1 #3 C1 3 10 3 0 125.617 5.343 0.027 -0.081 -0.219
C1 N1 #3 C6 3 10 1 0 116.278 -3.322 0.043 -0.121 0.340
C6 N1 #3 C1 1 10 3 0 116.278 -3.322 0.014 0.002 -0.021
C4 N1 #3 C6 3 10 1 0 118.100 -1.500 0.027 -0.035 0.340
C6 N1 #3 C4 1 10 3 0 118.100 -1.500 0.014 0.001 -0.021
C1 N2 #4 C2 3 10 64 0 119.062 1.488 0.030 0.034 0.300
C2 N2 #4 C1 64 10 3 0 119.062 1.488 -0.001 -0.001 0.300
C1 N2 #4 C7 3 10 1 0 120.264 0.664 0.030 0.017 0.340
C7 N2 #4 C1 1 10 3 0 120.264 0.664 0.025 -0.001 -0.021
C2 N2 #4 C7 64 10 1 0 120.669 -0.646 -0.001 0.000 0.300
C7 N2 #4 C2 1 10 64 0 120.669 -0.646 0.025 -0.012 0.300
C3 N3 #5 C5 63 39 63 0 106.602 -2.997 0.000 0.001 0.469
C5 N3 #5 C3 63 39 63 0 106.602 -2.997 0.007 -0.024 0.469
C3 N3 #5 H1 63 39 23 0 126.316 -1.454 0.000 0.000 0.422
H1 N3 #5 C3 23 39 63 0 126.316 -1.454 0.000 0.000 -0.131
C5 N3 #5 H1 63 39 23 0 127.082 -0.688 0.007 -0.005 0.422
H1 N3 #5 C5 23 39 63 0 127.082 -0.688 0.000 0.000 -0.131
C2 N4 #6 C5 64 66 63 0 104.511 0.732 -0.007 0.002 -0.173
C5 N4 #6 C2 63 66 64 0 104.511 0.732 0.005 0.002 0.213
O1 C1 #7 N1 7 3 10 0 120.889 -6.263 0.013 -0.156 0.771
N1 C1 #7 O1 10 3 7 0 120.889 -6.263 0.043 -0.236 0.353
O1 C1 #7 N2 7 3 10 0 121.820 -5.332 0.013 -0.133 0.771
N2 C1 #7 O1 10 3 7 0 121.820 -5.332 0.030 -0.142 0.353
N1 C1 #7 N2 10 3 10 0 117.291 2.368 0.043 0.266 1.050
N2 C1 #7 N1 10 3 10 0 117.291 2.368 0.030 0.187 1.050
N2 C2 #8 N4 10 64 66 0 126.821 5.696 -0.001 -0.004 0.300
N4 C2 #8 N2 66 64 10 0 126.821 5.696 -0.007 -0.029 0.300
N2 C2 #8 C3 10 64 63 0 121.590 -2.105 -0.001 0.002 0.300
C3 C2 #8 N2 63 64 10 0 121.590 -2.105 -0.018 0.029 0.300
N4 C2 #8 C3 66 64 63 0 111.589 -0.032 -0.007 0.000 0.078
C3 C2 #8 N4 63 64 66 0 111.589 -0.032 -0.018 0.000 0.171
N3 C3 #9 C2 39 63 64 0 105.557 -1.698 0.000 0.000 0.422
C2 C3 #9 N3 64 63 39 0 105.557 -1.698 -0.018 0.032 0.409
N3 C3 #9 C4 39 63 3 1 130.591 5.196 0.000 -0.001 0.300
C4 C3 #9 N3 3 63 39 1 130.591 5.196 -0.006 -0.025 0.300
C2 C3 #9 C4 64 63 3 1 123.852 -6.213 -0.018 0.085 0.300
C4 C3 #9 C2 3 63 64 1 123.852 -6.213 -0.006 0.030 0.300
O2 C4 #10 N1 7 3 10 0 125.183 -1.969 0.005 -0.017 0.771
N1 C4 #10 O2 10 3 7 0 125.183 -1.969 0.027 -0.048 0.353
O2 C4 #10 C3 7 3 63 2 122.233 -4.223 0.005 -0.015 0.300
C3 C4 #10 O2 63 3 7 2 122.233 -4.223 -0.006 0.020 0.300
N1 C4 #10 C3 10 3 63 2 112.585 -2.038 0.027 -0.042 0.300
C3 C4 #10 N1 63 3 10 2 112.585 -2.038 -0.006 0.010 0.300
N3 C5 #11 N4 39 63 66 0 111.742 0.877 0.007 0.007 0.436
N4 C5 #11 N3 66 63 39 0 111.742 0.877 0.005 0.006 0.525
N3 C5 #11 H2 39 63 5 0 122.363 1.236 0.007 0.014 0.654
H2 C5 #11 N3 5 63 39 0 122.363 1.236 0.002 0.000 0.009
N4 C5 #11 H2 66 63 5 0 125.895 0.761 0.005 0.005 0.464
H2 C5 #11 N4 5 63 66 0 125.895 0.761 0.002 0.001 0.110
N1 C6 #12 H3 10 1 5 0 108.860 1.214 0.014 0.011 0.261
H3 C6 #12 N1 5 1 10 0 108.860 1.214 0.002 0.000 0.043
N1 C6 #12 H4 10 1 5 0 109.062 1.416 0.014 0.013 0.261
H4 C6 #12 N1 5 1 10 0 109.062 1.416 0.002 0.000 0.043
N1 C6 #12 H5 10 1 5 0 112.569 4.923 0.014 0.044 0.261
H5 C6 #12 N1 5 1 10 0 112.569 4.923 0.000 0.000 0.043
H3 C6 #12 H4 5 1 5 0 108.400 -0.436 0.002 0.000 0.115
H4 C6 #12 H3 5 1 5 0 108.400 -0.436 0.002 0.000 0.115
H3 C6 #12 H5 5 1 5 0 108.960 0.124 0.002 0.000 0.115
H5 C6 #12 H3 5 1 5 0 108.960 0.124 0.000 0.000 0.115
H4 C6 #12 H5 5 1 5 0 108.906 0.070 0.002 0.000 0.115
H5 C6 #12 H4 5 1 5 0 108.906 0.070 0.000 0.000 0.115
N2 C7 #13 C8 10 1 1 0 113.380 3.420 0.025 0.073 0.338
C8 C7 #13 N2 1 1 10 0 113.380 3.420 0.033 0.053 0.187
N2 C7 #13 H6 10 1 5 0 109.548 1.902 0.025 0.032 0.261
H6 C7 #13 N2 5 1 10 0 109.548 1.902 0.004 0.001 0.043
N2 C7 #13 H7 10 1 5 0 107.629 -0.017 0.025 0.000 0.261
H7 C7 #13 N2 5 1 10 0 107.629 -0.017 0.005 0.000 0.043
C8 C7 #13 H6 1 1 5 0 109.747 -0.802 0.033 -0.015 0.227
H6 C7 #13 C8 5 1 1 0 109.747 -0.802 0.004 -0.001 0.070
C8 C7 #13 H7 1 1 5 0 110.148 -0.401 0.033 -0.008 0.227
H7 C7 #13 C8 5 1 1 0 110.148 -0.401 0.005 0.000 0.070
H6 C7 #13 H7 5 1 5 0 106.116 -2.720 0.004 -0.003 0.115
H7 C7 #13 H6 5 1 5 0 106.116 -2.720 0.005 -0.004 0.115
C7 C8 #14 C9 1 1 1 0 109.781 0.173 0.033 0.003 0.206
C9 C8 #14 C7 1 1 1 0 109.781 0.173 0.022 0.002 0.206
C7 C8 #14 C10 1 1 1 0 112.169 2.561 0.033 0.044 0.206
C10 C8 #14 C7 1 1 1 0 112.169 2.561 0.022 0.029 0.206
C7 C8 #14 H8 1 1 5 0 109.290 -1.259 0.033 -0.024 0.227
H8 C8 #14 C7 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070
C9 C8 #14 C10 1 1 1 0 109.834 0.226 0.022 0.003 0.206
C10 C8 #14 C9 1 1 1 0 109.834 0.226 0.022 0.003 0.206
C9 C8 #14 H8 1 1 5 0 107.779 -2.770 0.022 -0.035 0.227
H8 C8 #14 C9 5 1 1 0 107.779 -2.770 0.004 -0.002 0.070
C10 C8 #14 H8 1 1 5 0 107.870 -2.679 0.022 -0.033 0.227
H8 C8 #14 C10 5 1 1 0 107.870 -2.679 0.004 -0.002 0.070
C8 C9 #15 H9 1 1 5 0 110.799 0.250 0.022 0.003 0.227
H9 C9 #15 C8 5 1 1 0 110.799 0.250 0.002 0.000 0.070
C8 C9 #15 H10 1 1 5 0 111.294 0.745 0.022 0.009 0.227
H10 C9 #15 C8 5 1 1 0 111.294 0.745 0.002 0.000 0.070
C8 C9 #15 H11 1 1 5 0 110.835 0.286 0.022 0.004 0.227
H11 C9 #15 C8 5 1 1 0 110.835 0.286 0.002 0.000 0.070
H9 C9 #15 H10 5 1 5 0 108.065 -0.771 0.002 0.000 0.115
H10 C9 #15 H9 5 1 5 0 108.065 -0.771 0.002 -0.001 0.115
H9 C9 #15 H11 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115
H11 C9 #15 H9 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115
H10 C9 #15 H11 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115
H11 C9 #15 H10 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115
C8 C10 #16 H12 1 1 5 0 111.226 0.677 0.022 0.008 0.227
H12 C10 #16 C8 5 1 1 0 111.226 0.677 0.001 0.000 0.070
C8 C10 #16 H13 1 1 5 0 110.720 0.171 0.022 0.002 0.227
H13 C10 #16 C8 5 1 1 0 110.720 0.171 0.002 0.000 0.070
C8 C10 #16 H14 1 1 5 0 111.302 0.753 0.022 0.009 0.227
H14 C10 #16 C8 5 1 1 0 111.302 0.753 0.002 0.000 0.070
H12 C10 #16 H13 5 1 5 0 107.283 -1.553 0.001 -0.001 0.115
H13 C10 #16 H12 5 1 5 0 107.283 -1.553 0.002 -0.001 0.115
H12 C10 #16 H14 5 1 5 0 108.229 -0.607 0.001 0.000 0.115
H14 C10 #16 H12 5 1 5 0 108.229 -0.607 0.002 0.000 0.115
H13 C10 #16 H14 5 1 5 0 107.920 -0.916 0.002 -0.001 0.115
H14 C10 #16 H13 5 1 5 0 107.920 -0.916 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2894
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C6 #12 3 10 3 1 0.696 0.000 -0.020
C1 N1 C6 C4 #10 3 10 1 3 -0.631 0.000 -0.020
C4 N1 C6 C1 #7 3 10 1 3 0.642 0.000 -0.020
C1 N2 C2 C7 #13 3 10 64 1 -0.770 0.000 -0.020
C1 N2 C7 C2 #8 3 10 1 64 0.779 0.000 -0.020
C2 N2 C7 C1 #7 64 10 1 3 -0.782 0.000 -0.020
C3 N3 C5 H1 #17 63 39 63 23 0.000 0.000 -0.014
C3 N3 H1 C5 #11 63 39 23 63 0.000 0.000 -0.014
C5 N3 H1 C3 #9 63 39 23 63 0.000 0.000 -0.014
O1 C1 N1 N2 #4 7 3 10 10 -0.154 0.000 0.113
O1 C1 N2 N1 #3 7 3 10 10 0.155 0.000 0.113
N1 C1 N2 O1 #1 10 3 10 7 -0.149 0.000 0.113
N2 C2 N4 C3 #9 10 64 66 63 0.000 0.000 0.040
N2 C2 C3 N4 #6 10 64 63 66 0.000 0.000 0.040
N4 C2 C3 N2 #4 66 64 63 10 0.000 0.000 0.040
N3 C3 C2 C4 #10 39 63 64 3 -0.058 0.000 0.050
N3 C3 C4 C2 #8 39 63 3 64 0.074 0.000 0.050
C2 C3 C4 N3 #5 64 63 3 39 -0.068 0.000 0.050
O2 C4 N1 C3 #9 7 3 10 63 0.066 0.000 0.116
O2 C4 C3 N1 #3 7 3 63 10 -0.064 0.000 0.116
N1 C4 C3 O2 #2 10 3 63 7 0.058 0.000 0.116
N3 C5 N4 H2 #18 39 63 66 5 0.000 0.000 0.068
N3 C5 H2 N4 #6 39 63 5 66 0.000 0.000 0.068
N4 C5 H2 N3 #5 66 63 5 39 0.000 0.000 0.068
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0011
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 N1 #3 C4 7 3 10 3 0 179.073 0.000 0.776 -0.585 -0.145
O1 C1 #7 N1 #3 C6 7 3 10 1 0 -0.150 -0.466 -0.319 6.294 -0.147
O1 C1 #7 N2 #4 C2 7 3 10 64 0 -179.374 0.001 0.000 6.000 0.000
O1 C1 #7 N2 #4 C7 7 3 10 1 0 -0.265 -0.466 -0.319 6.294 -0.147
O2 C4 #10 N1 #3 C1 7 3 10 3 0 -179.322 0.000 0.776 -0.585 -0.145
O2 C4 #10 N1 #3 C6 7 3 10 1 0 -0.111 -0.466 -0.319 6.294 -0.147
O2 C4 #10 C3 #9 N3 7 3 63 39 1 -0.178 0.000 0.000 2.500 0.000
O2 C4 #10 C3 #9 C2 7 3 63 64 1 179.733 0.000 0.000 2.500 0.000
N1 C1 #7 N2 #4 C2 10 3 10 64 0 0.451 0.000 0.000 6.000 0.000
N1 C1 #7 N2 #4 C7 10 3 10 1 0 179.560 0.000 0.000 6.000 0.000
N1 C4 #10 C3 #9 N3 10 3 63 39 1 179.891 0.000 0.000 2.500 0.000
N1 C4 #10 C3 #9 C2 10 3 63 64 1 -0.198 0.000 0.000 2.500 0.000
N2 C1 #7 N1 #3 C4 10 3 10 3 0 -0.753 0.001 0.000 6.000 0.000
N2 C1 #7 N1 #3 C6 10 3 10 1 0 -179.977 0.000 0.000 6.000 0.000
N2 C2 #8 N4 #6 C5 10 64 66 63 0 -179.892 0.000 0.000 7.000 0.000
N2 C2 #8 C3 #9 N3 10 64 63 39 0 179.892 0.000 0.000 7.000 0.000
N2 C2 #8 C3 #9 C4 10 64 63 3 0 -0.038 0.000 0.000 7.000 0.000
N2 C7 #13 C8 #14 C9 10 1 1 1 0 -172.408 0.012 0.000 0.000 0.300
N2 C7 #13 C8 #14 C10 10 1 1 1 0 65.187 0.005 0.000 0.000 0.300
N2 C7 #13 C8 #14 H8 10 1 1 5 0 -54.395 0.009 0.000 0.000 0.427
N3 C3 #9 C2 #8 N4 39 63 64 66 0 -0.052 0.000 0.000 7.000 0.000
N3 C5 #11 N4 #6 C2 39 63 66 64 0 -0.027 0.000 0.000 7.000 0.000
N4 C2 #8 N2 #4 C1 66 64 10 3 0 179.842 0.000 0.000 6.000 0.000
N4 C2 #8 N2 #4 C7 66 64 10 1 0 0.737 0.001 0.000 6.000 0.000
N4 C2 #8 C3 #9 C4 66 64 63 3 0 -179.982 0.000 0.000 7.000 0.000
N4 C5 #11 N3 #5 C3 66 63 39 63 0 -0.004 0.000 0.000 4.000 0.000
N4 C5 #11 N3 #5 H1 66 63 39 23 0 179.986 0.000 0.000 4.000 0.000
C1 N1 #3 C4 #10 C3 3 10 3 63 2 0.606 0.001 0.000 6.000 0.000
C1 N1 #3 C6 #12 H3 3 10 1 5 0 60.747 -0.525 -2.099 1.363 0.021
C1 N1 #3 C6 #12 H4 3 10 1 5 0 -57.348 -0.649 -2.099 1.363 0.021
C1 N1 #3 C6 #12 H5 3 10 1 5 0 -178.337 0.001 -2.099 1.363 0.021
C1 N2 #4 C2 #8 C3 3 10 64 63 0 -0.093 0.000 0.000 6.000 0.000
C1 N2 #4 C7 #13 C8 3 10 1 1 0 -100.821 0.981 -1.027 0.694 0.948
C1 N2 #4 C7 #13 H6 3 10 1 5 0 22.143 -1.813 -2.099 1.363 0.021
C1 N2 #4 C7 #13 H7 3 10 1 5 0 137.098 0.368 -2.099 1.363 0.021
C2 N2 #4 C7 #13 C8 64 10 1 1 0 78.273 0.064 0.000 0.000 0.300
C2 N2 #4 C7 #13 H6 64 10 1 5 0 -158.763 0.084 0.000 0.000 0.300
C2 N2 #4 C7 #13 H7 64 10 1 5 0 -43.808 0.051 0.000 0.000 0.300
C2 N4 #6 C5 #11 H2 64 66 63 5 0 179.981 0.000 0.000 7.000 0.000
C2 C3 #9 N3 #5 C5 64 63 39 63 0 0.033 0.000 0.000 4.000 0.000
C2 C3 #9 N3 #5 H1 64 63 39 23 0 -179.957 0.000 0.000 4.000 0.000
C3 N3 #5 C5 #11 H2 63 39 63 5 0 179.988 0.000 0.000 4.000 0.000
C3 C2 #8 N2 #4 C7 63 64 10 1 0 -179.198 0.001 0.000 6.000 0.000
C3 C2 #8 N4 #6 C5 63 64 66 63 0 0.049 0.000 0.000 7.000 0.000
C3 C4 #10 N1 #3 C6 63 3 10 1 2 179.817 0.000 0.000 6.000 0.000
C4 N1 #3 C6 #12 H3 3 10 1 5 0 -118.537 0.525 -2.099 1.363 0.021
C4 N1 #3 C6 #12 H4 3 10 1 5 0 123.367 0.499 -2.099 1.363 0.021
C4 N1 #3 C6 #12 H5 3 10 1 5 0 2.379 -2.075 -2.099 1.363 0.021
C4 C3 #9 N3 #5 C5 3 63 39 63 0 179.956 0.000 0.000 4.000 0.000
C4 C3 #9 N3 #5 H1 3 63 39 23 0 -0.034 0.000 0.000 4.000 0.000
C7 C8 #14 C9 #15 H9 1 1 1 5 0 58.726 0.025 0.639 -0.630 0.264
C7 C8 #14 C9 #15 H10 1 1 1 5 0 -61.544 -0.015 0.639 -0.630 0.264
C7 C8 #14 C9 #15 H11 1 1 1 5 0 178.213 0.000 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H12 1 1 1 5 0 -63.331 -0.038 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H13 1 1 1 5 0 177.481 0.000 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H14 1 1 1 5 0 57.442 0.045 0.639 -0.630 0.264
C9 C8 #14 C7 #13 H6 1 1 1 5 0 64.738 -0.055 0.639 -0.630 0.264
C9 C8 #14 C7 #13 H7 1 1 1 5 0 -51.740 0.141 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H12 1 1 1 5 0 174.294 0.001 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H13 1 1 1 5 0 55.107 0.083 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H14 1 1 1 5 0 -64.933 -0.058 0.639 -0.630 0.264
C10 C8 #14 C7 #13 H6 1 1 1 5 0 -57.667 0.042 0.639 -0.630 0.264
C10 C8 #14 C7 #13 H7 1 1 1 5 0 -174.144 0.001 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H9 1 1 1 5 0 -177.493 0.000 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H10 1 1 1 5 0 62.237 -0.024 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H11 1 1 1 5 0 -58.006 0.036 0.639 -0.630 0.264
H1 N3 #5 C5 #11 H2 23 39 63 5 0 -0.021 0.000 0.000 4.000 0.000
H6 C7 #13 C8 #14 H8 5 1 1 5 0 -177.249 -0.001 0.284 -1.386 0.314
H7 C7 #13 C8 #14 H8 5 1 1 5 0 66.273 -0.954 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H9 5 1 1 5 0 -60.221 -0.832 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H10 5 1 1 5 0 179.509 0.000 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H11 5 1 1 5 0 59.266 -0.809 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H12 5 1 1 5 0 57.078 -0.756 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H13 5 1 1 5 0 -62.109 -0.873 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H14 5 1 1 5 0 177.851 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -7.8978
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-130.763 22.467 53.240 -30.772 -146.725 -6.505
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 O2 #2 4.094 -0.054 0.020 -0.074 19.323 3.717 0.070
N3 #5 O2 #2 2.958 0.570 1.233 -0.663 -1.567 3.776 0.068
N3 #5 N1 #3 3.670 -0.053 0.175 -0.228 -0.934 3.938 0.072
N3 #5 N2 #4 3.486 0.008 0.327 -0.318 -0.989 3.938 0.072
N4 #6 N1 #3 4.066 -0.059 0.026 -0.085 19.160 3.767 0.070
C1 #7 O2 #2 3.630 -0.062 0.108 -0.170 -26.615 3.776 0.066
C1 #7 N3 #5 4.101 -0.067 0.048 -0.116 1.833 3.984 0.070
C1 #7 N4 #6 3.687 -0.063 0.105 -0.169 -25.995 3.823 0.067
C2 #8 O1 #1 3.529 -0.017 0.223 -0.240 -11.510 3.916 0.061
C2 #8 O2 #2 3.562 -0.027 0.199 -0.226 -11.405 3.916 0.061
C2 #8 N1 #3 2.715 3.800 5.603 -1.804 -10.983 4.055 0.068
C3 #9 O1 #1 4.002 -0.060 0.046 -0.106 11.053 3.916 0.061
C3 #9 C1 #7 2.767 3.414 5.090 -1.676 -14.432 4.095 0.067
C4 #10 O1 #1 3.604 -0.060 0.118 -0.178 -27.777 3.776 0.066
C4 #10 N2 #4 2.868 1.568 2.651 -1.083 -25.817 3.938 0.070
C4 #10 N4 #6 3.604 -0.056 0.140 -0.196 -27.551 3.823 0.067
C5 #11 O2 #2 4.248 -0.050 0.021 -0.071 -1.608 3.916 0.061
C5 #11 N1 #3 4.458 -0.053 0.020 -0.073 -1.129 4.055 0.068
C5 #11 N2 #4 3.462 0.092 0.472 -0.380 -1.095 4.055 0.068
C5 #11 C1 #7 4.474 -0.054 0.021 -0.075 1.848 4.095 0.067
C5 #11 C4 #10 3.588 0.026 0.343 -0.316 1.786 4.095 0.067
C6 #12 O1 #1 2.698 1.713 2.826 -1.112 -15.503 3.747 0.067
C6 #12 O2 #2 2.800 1.088 1.967 -0.878 -14.951 3.747 0.067
C6 #12 N2 #4 3.705 -0.060 0.140 -0.200 -8.421 3.914 0.070
C6 #12 C2 #8 4.163 -0.065 0.050 -0.116 6.864 4.075 0.067
C6 #12 C3 #9 3.684 -0.022 0.234 -0.257 -4.736 4.075 0.067
C7 #13 O1 #1 2.795 1.114 2.002 -0.888 -14.976 3.747 0.067
C7 #13 N1 #3 3.752 -0.065 0.119 -0.184 -8.259 3.914 0.070
C7 #13 N4 #6 2.942 0.663 1.365 -0.703 -14.123 3.795 0.067
C7 #13 C3 #9 3.722 -0.033 0.207 -0.240 -4.689 4.075 0.067
C7 #13 C4 #10 4.329 -0.054 0.021 -0.076 16.270 3.961 0.068
C7 #13 C5 #11 4.210 -0.064 0.044 -0.108 0.854 4.075 0.067
C8 #14 O1 #1 3.656 -0.065 0.091 -0.156 0.000 3.747 0.067
C8 #14 N4 #6 3.416 -0.018 0.250 -0.267 0.000 3.795 0.067
C8 #14 C1 #7 3.438 0.048 0.389 -0.341 0.000 3.961 0.068
C8 #14 C2 #8 3.227 0.468 1.072 -0.604 0.000 4.075 0.067
C8 #14 C3 #9 4.449 -0.054 0.021 -0.075 0.000 4.075 0.067
C8 #14 C5 #11 4.642 -0.044 0.012 -0.057 0.000 4.075 0.067
C9 #15 N2 #4 3.829 -0.069 0.092 -0.161 0.000 3.914 0.070
C9 #15 C2 #8 4.529 -0.050 0.017 -0.067 0.000 4.075 0.067
C10 #16 O1 #1 3.367 -0.015 0.252 -0.267 0.000 3.747 0.067
C10 #16 N2 #4 3.081 0.543 1.203 -0.660 0.000 3.914 0.070
C10 #16 C1 #7 3.444 0.044 0.380 -0.337 0.000 3.961 0.068
C10 #16 C2 #8 3.972 -0.065 0.092 -0.157 0.000 4.075 0.067
H1 #17 C2 #8 3.152 -0.021 0.082 -0.103 6.095 3.403 0.031
H1 #17 C4 #10 2.897 0.011 0.164 -0.153 16.317 3.299 0.033
H2 #18 C2 #8 3.176 0.058 0.214 -0.156 3.361 3.793 0.025
H2 #18 C3 #9 3.226 0.038 0.178 -0.141 -2.698 3.793 0.025
H2 #18 H1 #17 2.563 -0.012 0.062 -0.074 3.860 2.792 0.021
H3 #19 O1 #1 2.671 0.156 0.430 -0.274 0.000 3.280 0.036
H3 #19 O2 #2 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036
H3 #19 C1 #7 2.700 0.481 0.856 -0.375 0.000 3.633 0.027
H3 #19 C4 #10 3.141 0.023 0.165 -0.141 0.000 3.633 0.027
H4 #20 O1 #1 2.630 0.207 0.511 -0.304 0.000 3.280 0.036
H4 #20 O2 #2 3.577 -0.029 0.012 -0.041 0.000 3.280 0.036
H4 #20 C1 #7 2.679 0.532 0.927 -0.394 0.000 3.633 0.027
H4 #20 C4 #10 3.173 0.014 0.146 -0.133 0.000 3.633 0.027
H5 #21 O2 #2 2.376 0.870 1.453 -0.582 0.000 3.280 0.036
H5 #21 C1 #7 3.375 -0.019 0.069 -0.089 0.000 3.633 0.027
H5 #21 C3 #9 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025
H5 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027
H6 #22 O1 #1 2.403 0.760 1.302 -0.542 0.000 3.280 0.036
H6 #22 C1 #7 2.575 0.846 1.352 -0.507 0.000 3.633 0.027
H6 #22 C2 #8 3.338 0.007 0.119 -0.113 0.000 3.793 0.025
H6 #22 C9 #15 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H6 #22 C10 #16 2.775 0.298 0.600 -0.303 0.000 3.599 0.028
H7 #23 N4 #6 2.691 0.203 0.491 -0.288 0.000 3.368 0.034
H7 #23 C1 #7 3.263 -0.006 0.105 -0.110 0.000 3.633 0.027
H7 #23 C2 #8 2.633 0.950 1.469 -0.518 0.000 3.793 0.025
H7 #23 C3 #9 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H7 #23 C5 #11 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025
H7 #23 C9 #15 2.690 0.457 0.826 -0.370 0.000 3.599 0.028
H7 #23 C10 #16 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H8 #24 N2 #4 2.724 0.356 0.695 -0.338 0.000 3.563 0.030
H8 #24 N4 #6 2.840 0.066 0.269 -0.203 0.000 3.368 0.034
H8 #24 C1 #7 3.824 -0.025 0.014 -0.039 0.000 3.633 0.027
H8 #24 C2 #8 2.957 0.222 0.470 -0.247 0.000 3.793 0.025
H8 #24 C5 #11 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025
H8 #24 H6 #22 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #24 H7 #23 2.546 0.025 0.143 -0.118 0.000 2.970 0.022
H9 #25 C7 #13 2.751 0.339 0.659 -0.321 0.000 3.599 0.028
H9 #25 C10 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H9 #25 H6 #22 3.147 -0.019 0.010 -0.029 0.000 2.970 0.022
H9 #25 H7 #23 2.470 0.060 0.203 -0.143 0.000 2.970 0.022
H9 #25 H8 #24 2.481 0.054 0.192 -0.139 0.000 2.970 0.022
H10 #26 C7 #13 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H10 #26 C10 #16 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H10 #26 H6 #22 2.609 0.007 0.107 -0.100 0.000 2.970 0.022
H10 #26 H7 #23 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H10 #26 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H11 #27 C7 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H11 #27 C10 #16 2.739 0.359 0.688 -0.329 0.000 3.599 0.028
H11 #27 H8 #24 2.476 0.057 0.197 -0.141 0.000 2.970 0.022
H12 #28 O1 #1 3.024 -0.023 0.100 -0.123 0.000 3.280 0.036
H12 #28 N1 #3 3.793 -0.026 0.013 -0.039 0.000 3.563 0.030
H12 #28 N2 #4 2.812 0.221 0.497 -0.276 0.000 3.563 0.030
H12 #28 C1 #7 2.930 0.142 0.364 -0.222 0.000 3.633 0.027
H12 #28 C2 #8 3.585 -0.021 0.050 -0.071 0.000 3.793 0.025
H12 #28 C7 #13 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H12 #28 C9 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H12 #28 H8 #24 2.468 0.061 0.204 -0.144 0.000 2.970 0.022
H13 #29 C7 #13 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H13 #29 C9 #15 2.715 0.405 0.754 -0.349 0.000 3.599 0.028
H13 #29 H8 #24 2.494 0.047 0.182 -0.134 0.000 2.970 0.022
H13 #29 H10 #26 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H13 #29 H11 #27 2.491 0.048 0.184 -0.135 0.000 2.970 0.022
H14 #30 O1 #1 3.051 -0.026 0.090 -0.116 0.000 3.280 0.036
H14 #30 N2 #4 3.440 -0.028 0.046 -0.075 0.000 3.563 0.030
H14 #30 C1 #7 3.515 -0.026 0.042 -0.068 0.000 3.633 0.027
H14 #30 C7 #13 2.794 0.270 0.560 -0.290 0.000 3.599 0.028
H14 #30 C9 #15 2.802 0.258 0.542 -0.284 0.000 3.599 0.028
H14 #30 H6 #22 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H14 #30 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H14 #30 H10 #26 2.633 0.002 0.096 -0.094 0.000 2.970 0.022
H14 #30 H11 #27 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: CEWYIM30
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
Empirical rule angle parameters: 7 8 3 9
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 H1 #15 29 H2 #16 29
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C O2 #2 OC=C C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB H1 #15 HOCC H2 #16 HOCC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.532 O2 #2 -0.532 C1 #3 0.000 C2 #4 0.083
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 0.000
C7 #9 0.000 C8 #10 0.083 C9 #11 -0.150 C10 #12 -0.150
C11 #13 -0.150 C12 #14 0.000 H1 #15 0.450 H2 #16 0.450
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150 H8 #22 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.77530
Bond Stretching 4.48705
Angle Bending 43.20512
Out-of-Plane Bending 0.01461
Stretch-Bend -5.12927
Bond Torsion
Rotatable Bonds 2.32308
Ring Bonds 0.32259
Total Torsion 2.64568
Nonbonded
vdW Repulsion 53.64996
vdW Attraction -24.85622
Net vdW 28.79374
Electrostatic -7.24163
RMS gradient = 2.43E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #4 6 37 0 1.354 1.376 -0.022 0.204 5.614
O1 #1 H1 #15 6 29 0 0.973 0.973 0.000 0.000 7.839
O2 #2 C8 #10 6 37 0 1.354 1.376 -0.022 0.205 5.614
O2 #2 H2 #16 6 29 0 0.973 0.973 0.000 0.000 7.839
C1 #3 C2 #4 37 37 0 1.360 1.374 -0.014 0.080 5.573
C1 #3 C6 #8 37 37 0 1.387 1.374 0.013 0.069 5.573
C1 #3 C7 #9 37 37 1 1.399 1.436 -0.037 0.559 5.178
C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.167 5.573
C3 #5 C4 #6 37 37 0 1.421 1.374 0.047 0.808 5.573
C3 #5 H3 #17 37 5 0 1.087 1.084 0.003 0.005 5.306
C4 #6 C5 #7 37 37 0 1.402 1.374 0.028 0.302 5.573
C4 #6 H4 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C5 #7 C6 #8 37 37 0 1.364 1.374 -0.010 0.044 5.573
C5 #7 H5 #19 37 5 0 1.082 1.084 -0.002 0.001 5.306
C6 #8 C12 #14 37 37 1 1.399 1.436 -0.037 0.552 5.178
C7 #9 C8 #10 37 37 0 1.360 1.374 -0.014 0.079 5.573
C7 #9 C12 #14 37 37 0 1.387 1.374 0.013 0.069 5.573
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.167 5.573
C9 #11 C10 #12 37 37 0 1.421 1.374 0.047 0.809 5.573
C9 #11 H6 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #12 C11 #13 37 37 0 1.402 1.374 0.028 0.302 5.573
C10 #12 H7 #21 37 5 0 1.088 1.084 0.004 0.007 5.306
C11 #13 C12 #14 37 37 0 1.364 1.374 -0.010 0.044 5.573
C11 #13 H8 #22 37 5 0 1.082 1.084 -0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 4.4871
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 H1 37 6 29 0 107.193 105.409 1.784 0.050 0.726
C8 O2 #2 H2 37 6 29 0 107.193 105.409 1.784 0.050 0.726
C2 C1 #3 C6 37 37 37 0 122.503 119.977 2.526 0.092 0.669
C2 C1 #3 C7 37 37 37 1 147.499 122.227 25.272 9.962 0.864
C6 C1 #3 C7 37 37 37 7 89.993 90.000 -0.007 0.000 1.354
O1 C2 #4 C1 6 37 37 0 123.519 116.495 7.024 0.996 0.968
O1 C2 #4 C3 6 37 37 0 120.063 116.495 3.568 0.263 0.968
C1 C2 #4 C3 37 37 37 0 116.402 119.977 -3.575 0.192 0.669
C2 C3 #5 C4 37 37 37 0 120.888 119.977 0.911 0.012 0.669
C2 C3 #5 H3 37 37 5 0 119.640 120.571 -0.931 0.011 0.563
C4 C3 #5 H3 37 37 5 0 119.464 120.571 -1.107 0.015 0.563
C3 C4 #6 C5 37 37 37 0 121.429 119.977 1.452 0.031 0.669
C3 C4 #6 H4 37 37 5 0 119.005 120.571 -1.566 0.031 0.563
C5 C4 #6 H4 37 37 5 0 119.563 120.571 -1.008 0.013 0.563
C4 C5 #7 C6 37 37 37 0 115.366 119.977 -4.611 0.322 0.669
C4 C5 #7 H5 37 37 5 0 122.056 120.571 1.485 0.027 0.563
C6 C5 #7 H5 37 37 5 0 122.578 120.571 2.007 0.049 0.563
C1 C6 #8 C5 37 37 37 0 123.362 119.977 3.385 0.164 0.669
C1 C6 #8 C12 37 37 37 7 89.985 90.000 -0.015 0.000 1.354
C5 C6 #8 C12 37 37 37 1 146.653 122.227 24.426 9.373 0.864
C1 C7 #9 C8 37 37 37 1 147.500 122.227 25.273 9.963 0.864
C1 C7 #9 C12 37 37 37 7 89.995 90.000 -0.005 0.000 1.354
C8 C7 #9 C12 37 37 37 0 122.500 119.977 2.523 0.092 0.669
O2 C8 #10 C7 6 37 37 0 123.516 116.495 7.021 0.995 0.968
O2 C8 #10 C9 6 37 37 0 120.066 116.495 3.571 0.264 0.968
C7 C8 #10 C9 37 37 37 0 116.402 119.977 -3.575 0.192 0.669
C8 C9 #11 C10 37 37 37 0 120.889 119.977 0.912 0.012 0.669
C8 C9 #11 H6 37 37 5 0 119.639 120.571 -0.932 0.011 0.563
C10 C9 #11 H6 37 37 5 0 119.462 120.571 -1.109 0.015 0.563
C9 C10 #12 C11 37 37 37 0 121.428 119.977 1.451 0.031 0.669
C9 C10 #12 H7 37 37 5 0 119.007 120.571 -1.564 0.031 0.563
C11 C10 #12 H7 37 37 5 0 119.562 120.571 -1.009 0.013 0.563
C10 C11 #13 C12 37 37 37 0 115.366 119.977 -4.611 0.322 0.669
C10 C11 #13 H8 37 37 5 0 122.059 120.571 1.488 0.027 0.563
C12 C11 #13 H8 37 37 5 0 122.575 120.571 2.004 0.049 0.563
C6 C12 #14 C7 37 37 37 7 89.983 90.000 -0.017 0.000 1.354
C6 C12 #14 C11 37 37 37 1 146.651 122.227 24.424 9.372 0.864
C7 C12 #14 C11 37 37 37 0 123.365 119.977 3.388 0.164 0.669
TOTAL ANGLE STRAIN ENERGY = 43.2051
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 H1 37 6 29 0 107.193 1.784 -0.022 -0.024 0.241
H1 O1 #1 C2 29 6 37 0 107.193 1.784 0.000 0.000 0.130
C8 O2 #2 H2 37 6 29 0 107.193 1.784 -0.022 -0.024 0.241
H2 O2 #2 C8 29 6 37 0 107.193 1.784 0.000 0.000 0.130
C2 C1 #3 C6 37 37 37 0 122.503 2.526 -0.014 0.036 -0.411
C6 C1 #3 C2 37 37 37 0 122.503 2.526 0.013 -0.035 -0.411
C2 C1 #3 C7 37 37 37 1 147.499 25.272 -0.014 -0.265 0.300
C7 C1 #3 C2 37 37 37 1 147.499 25.272 -0.037 -0.711 0.300
C6 C1 #3 C7 37 37 37 9 89.993 -0.007 0.013 0.000 0.300
C7 C1 #3 C6 37 37 37 9 89.993 -0.007 -0.037 0.000 0.300
O1 C2 #4 C1 6 37 37 0 123.519 7.024 -0.022 -0.322 0.830
C1 C2 #4 O1 37 37 6 0 123.519 7.024 -0.014 -0.083 0.339
O1 C2 #4 C3 6 37 37 0 120.063 3.568 -0.022 -0.164 0.830
C3 C2 #4 O1 37 37 6 0 120.063 3.568 0.021 0.063 0.339
C1 C2 #4 C3 37 37 37 0 116.402 -3.575 -0.014 -0.051 -0.411
C3 C2 #4 C1 37 37 37 0 116.402 -3.575 0.021 0.077 -0.411
C2 C3 #5 C4 37 37 37 0 120.888 0.911 0.021 -0.020 -0.411
C4 C3 #5 C2 37 37 37 0 120.888 0.911 0.047 -0.044 -0.411
C2 C3 #5 H3 37 37 5 0 119.640 -0.931 0.021 -0.012 0.250
H3 C3 #5 C2 5 37 37 0 119.640 -0.931 0.003 -0.002 0.279
C4 C3 #5 H3 37 37 5 0 119.464 -1.107 0.047 -0.033 0.250
H3 C3 #5 C4 5 37 37 0 119.464 -1.107 0.003 -0.003 0.279
C3 C4 #6 C5 37 37 37 0 121.429 1.452 0.047 -0.071 -0.411
C5 C4 #6 C3 37 37 37 0 121.429 1.452 0.028 -0.042 -0.411
C3 C4 #6 H4 37 37 5 0 119.005 -1.566 0.047 -0.046 0.250
H4 C4 #6 C3 5 37 37 0 119.005 -1.566 0.004 -0.005 0.279
C5 C4 #6 H4 37 37 5 0 119.563 -1.008 0.028 -0.018 0.250
H4 C4 #6 C5 5 37 37 0 119.563 -1.008 0.004 -0.003 0.279
C4 C5 #7 C6 37 37 37 0 115.366 -4.611 0.028 0.134 -0.411
C6 C5 #7 C4 37 37 37 0 115.366 -4.611 -0.010 -0.049 -0.411
C4 C5 #7 H5 37 37 5 0 122.056 1.485 0.028 0.026 0.250
H5 C5 #7 C4 5 37 37 0 122.056 1.485 -0.002 -0.002 0.279
C6 C5 #7 H5 37 37 5 0 122.578 2.007 -0.010 -0.013 0.250
H5 C5 #7 C6 5 37 37 0 122.578 2.007 -0.002 -0.003 0.279
C1 C6 #8 C5 37 37 37 0 123.362 3.385 0.013 -0.046 -0.411
C5 C6 #8 C1 37 37 37 0 123.362 3.385 -0.010 0.036 -0.411
C1 C6 #8 C12 37 37 37 9 89.985 -0.015 0.013 0.000 0.300
C12 C6 #8 C1 37 37 37 9 89.985 -0.015 -0.037 0.000 0.300
C5 C6 #8 C12 37 37 37 1 146.653 24.426 -0.010 -0.191 0.300
C12 C6 #8 C5 37 37 37 1 146.653 24.426 -0.037 -0.682 0.300
C1 C7 #9 C8 37 37 37 1 147.500 25.273 -0.037 -0.711 0.300
C8 C7 #9 C1 37 37 37 1 147.500 25.273 -0.014 -0.263 0.300
C1 C7 #9 C12 37 37 37 9 89.995 -0.005 -0.037 0.000 0.300
C12 C7 #9 C1 37 37 37 9 89.995 -0.005 0.013 0.000 0.300
C8 C7 #9 C12 37 37 37 0 122.500 2.523 -0.014 0.036 -0.411
C12 C7 #9 C8 37 37 37 0 122.500 2.523 0.013 -0.035 -0.411
O2 C8 #10 C7 6 37 37 0 123.516 7.021 -0.022 -0.322 0.830
C7 C8 #10 O2 37 37 6 0 123.516 7.021 -0.014 -0.083 0.339
O2 C8 #10 C9 6 37 37 0 120.066 3.571 -0.022 -0.164 0.830
C9 C8 #10 O2 37 37 6 0 120.066 3.571 0.021 0.063 0.339
C7 C8 #10 C9 37 37 37 0 116.402 -3.575 -0.014 -0.051 -0.411
C9 C8 #10 C7 37 37 37 0 116.402 -3.575 0.021 0.077 -0.411
C8 C9 #11 C10 37 37 37 0 120.889 0.912 0.021 -0.020 -0.411
C10 C9 #11 C8 37 37 37 0 120.889 0.912 0.047 -0.044 -0.411
C8 C9 #11 H6 37 37 5 0 119.639 -0.932 0.021 -0.012 0.250
H6 C9 #11 C8 5 37 37 0 119.639 -0.932 0.004 -0.002 0.279
C10 C9 #11 H6 37 37 5 0 119.462 -1.109 0.047 -0.033 0.250
H6 C9 #11 C10 5 37 37 0 119.462 -1.109 0.004 -0.003 0.279
C9 C10 #12 C11 37 37 37 0 121.428 1.451 0.047 -0.071 -0.411
C11 C10 #12 C9 37 37 37 0 121.428 1.451 0.028 -0.042 -0.411
C9 C10 #12 H7 37 37 5 0 119.007 -1.564 0.047 -0.046 0.250
H7 C10 #12 C9 5 37 37 0 119.007 -1.564 0.004 -0.005 0.279
C11 C10 #12 H7 37 37 5 0 119.562 -1.009 0.028 -0.018 0.250
H7 C10 #12 C11 5 37 37 0 119.562 -1.009 0.004 -0.003 0.279
C10 C11 #13 C12 37 37 37 0 115.366 -4.611 0.028 0.134 -0.411
C12 C11 #13 C10 37 37 37 0 115.366 -4.611 -0.010 -0.049 -0.411
C10 C11 #13 H8 37 37 5 0 122.059 1.488 0.028 0.026 0.250
H8 C11 #13 C10 5 37 37 0 122.059 1.488 -0.002 -0.002 0.279
C12 C11 #13 H8 37 37 5 0 122.575 2.004 -0.010 -0.013 0.250
H8 C11 #13 C12 5 37 37 0 122.575 2.004 -0.002 -0.003 0.279
C6 C12 #14 C7 37 37 37 9 89.983 -0.017 -0.037 0.000 0.300
C7 C12 #14 C6 37 37 37 9 89.983 -0.017 0.013 0.000 0.300
C6 C12 #14 C11 37 37 37 1 146.651 24.424 -0.037 -0.682 0.300
C11 C12 #14 C6 37 37 37 1 146.651 24.424 -0.010 -0.190 0.300
C7 C12 #14 C11 37 37 37 0 123.365 3.388 0.013 -0.046 -0.411
C11 C12 #14 C7 37 37 37 0 123.365 3.388 -0.010 0.036 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -5.1293
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #9 37 37 37 37 -0.591 0.000 0.035
C2 C1 C7 C6 #8 37 37 37 37 0.928 0.001 0.035
C6 C1 C7 C2 #4 37 37 37 37 -0.499 0.000 0.035
O1 C2 C1 C3 #5 6 37 37 37 1.287 0.002 0.048
O1 C2 C3 C1 #3 6 37 37 37 -1.240 0.002 0.048
C1 C2 C3 O1 #1 37 37 37 6 1.198 0.002 0.048
C2 C3 C4 H3 #17 37 37 37 5 0.945 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 -0.933 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.931 0.000 0.015
C3 C4 C5 H4 #18 37 37 37 5 0.531 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.518 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.520 0.000 0.015
C4 C5 C6 H5 #19 37 37 37 5 -0.162 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.173 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.174 0.000 0.015
C1 C6 C5 C12 #14 37 37 37 37 -0.220 0.000 0.035
C1 C6 C12 C5 #7 37 37 37 37 0.184 0.000 0.035
C5 C6 C12 C1 #3 37 37 37 37 -0.335 0.000 0.035
C1 C7 C8 C12 #14 37 37 37 37 -0.927 0.001 0.035
C1 C7 C12 C8 #10 37 37 37 37 0.498 0.000 0.035
C8 C7 C12 C1 #3 37 37 37 37 -0.590 0.000 0.035
O2 C8 C7 C9 #11 6 37 37 37 1.288 0.002 0.048
O2 C8 C9 C7 #9 6 37 37 37 -1.241 0.002 0.048
C7 C8 C9 O2 #2 37 37 37 6 1.199 0.002 0.048
C8 C9 C10 H6 #20 37 37 37 5 0.945 0.000 0.015
C8 C9 H6 C10 #12 37 37 5 37 -0.933 0.000 0.015
C10 C9 H6 C8 #10 37 37 5 37 0.932 0.000 0.015
C9 C10 C11 H7 #21 37 37 37 5 0.531 0.000 0.015
C9 C10 H7 C11 #13 37 37 5 37 -0.518 0.000 0.015
C11 C10 H7 C9 #11 37 37 5 37 0.521 0.000 0.015
C10 C11 C12 H8 #22 37 37 37 5 -0.165 0.000 0.015
C10 C11 H8 C12 #14 37 37 5 37 0.176 0.000 0.015
C12 C11 H8 C10 #12 37 37 5 37 -0.177 0.000 0.015
C6 C12 C7 C11 #13 37 37 37 37 -0.184 0.000 0.035
C6 C12 C11 C7 #9 37 37 37 37 0.336 0.000 0.035
C7 C12 C11 C6 #8 37 37 37 37 -0.221 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0146
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #4 C1 #3 C6 6 37 37 37 0 -175.864 0.036 0.000 7.000 0.000
O1 C2 #4 C1 #3 C7 6 37 37 37 0 3.035 0.020 0.000 7.000 0.000
O1 C2 #4 C3 #5 C4 6 37 37 37 0 176.889 0.021 0.000 7.000 0.000
O1 C2 #4 C3 #5 H3 6 37 37 5 0 -2.024 0.009 0.000 7.000 0.000
O2 C8 #10 C7 #9 C1 6 37 37 37 0 3.037 0.020 0.000 7.000 0.000
O2 C8 #10 C7 #9 C12 6 37 37 37 0 -175.865 0.036 0.000 7.000 0.000
O2 C8 #10 C9 #11 C10 6 37 37 37 0 176.888 0.021 0.000 7.000 0.000
O2 C8 #10 C9 #11 H6 6 37 37 5 0 -2.025 0.009 0.000 7.000 0.000
C1 C2 #4 O1 #1 H1 37 37 6 29 0 26.337 0.551 0.000 2.801 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -1.727 0.006 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.360 0.001 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.025 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000
C1 C6 #8 C12 #14 C7 37 37 37 37 4 1.577 0.005 0.000 6.000 0.000
C1 C6 #8 C12 #14 C11 37 37 37 37 1 -178.758 0.001 0.000 2.000 0.000
C1 C7 #9 C8 #10 C9 37 37 37 37 0 -178.401 0.005 0.000 7.000 0.000
C1 C7 #9 C12 #14 C6 37 37 37 37 4 -1.564 0.004 0.000 6.000 0.000
C1 C7 #9 C12 #14 C11 37 37 37 37 0 178.657 0.004 0.000 7.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -1.935 0.008 0.000 7.000 0.000
C2 C1 #3 C6 #8 C12 37 37 37 37 0 177.844 0.010 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 37 37 1 3.432 0.007 0.000 2.000 0.000
C2 C1 #3 C7 #9 C12 37 37 37 37 1 -177.494 0.004 0.000 2.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.051 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.444 0.001 0.000 7.000 0.000
C3 C2 #4 O1 #1 H1 37 37 6 29 0 -152.175 0.610 0.000 2.801 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.699 0.016 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 37 0 -178.402 0.005 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.908 0.002 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.284 0.001 0.000 7.000 0.000
C4 C5 #7 C6 #8 C12 37 37 37 37 0 -179.574 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.864 0.003 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 37 0 178.656 0.004 0.000 7.000 0.000
C5 C6 #8 C12 #14 C7 37 37 37 37 1 -178.758 0.001 0.000 2.000 0.000
C5 C6 #8 C12 #14 C11 37 37 37 37 1 0.907 0.001 0.000 2.000 0.000
C6 C1 #3 C7 #9 C8 37 37 37 37 1 -177.496 0.004 0.000 2.000 0.000
C6 C1 #3 C7 #9 C12 37 37 37 37 4 1.577 0.005 0.000 6.000 0.000
C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000
C6 C12 #14 C7 #9 C8 37 37 37 37 0 177.845 0.010 0.000 7.000 0.000
C6 C12 #14 C11 #13 C10 37 37 37 37 0 -179.575 0.000 0.000 7.000 0.000
C6 C12 #14 C11 #13 H8 37 37 37 5 0 0.622 0.001 0.000 7.000 0.000
C7 C1 #3 C6 #8 C12 37 37 37 37 4 -1.564 0.004 0.000 6.000 0.000
C7 C8 #10 O2 #2 H2 37 37 6 29 0 26.336 0.551 0.000 2.801 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -1.727 0.006 0.000 7.000 0.000
C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.361 0.001 0.000 7.000 0.000
C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 H8 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000
C8 C7 #9 C12 #14 C11 37 37 37 37 0 -1.934 0.008 0.000 7.000 0.000
C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H7 37 37 37 5 0 -179.443 0.001 0.000 7.000 0.000
C9 C8 #10 O2 #2 H2 37 37 6 29 0 -152.176 0.610 0.000 2.801 0.000
C9 C8 #10 C7 #9 C12 37 37 37 37 0 2.697 0.016 0.000 7.000 0.000
C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.908 0.002 0.000 7.000 0.000
C9 C10 #12 C11 #13 H8 37 37 37 5 0 -179.287 0.001 0.000 7.000 0.000
C11 C10 #12 C9 #11 H6 37 37 37 5 0 178.864 0.003 0.000 7.000 0.000
C12 C6 #8 C5 #7 H5 37 37 37 5 0 0.618 0.001 0.000 7.000 0.000
C12 C11 #13 C10 #12 H7 37 37 37 5 0 -179.703 0.000 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 -0.530 0.001 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.106 0.000 0.000 7.000 0.000
H6 C9 #11 C10 #12 H7 5 37 37 5 0 -0.529 0.001 0.000 7.000 0.000
H7 C10 #12 C11 #13 H8 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.6457
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.875 28.794 53.650 -24.856 -7.242 2.323
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.751 -0.069 0.039 -0.108 24.775 3.558 0.076
C1 #3 O2 #2 3.309 0.132 0.519 -0.387 0.000 3.936 0.063
C2 #4 O2 #2 3.958 -0.063 0.058 -0.121 -3.640 3.936 0.063
C4 #6 O1 #1 3.684 -0.049 0.144 -0.193 5.328 3.936 0.063
C4 #6 C1 #3 2.729 4.955 7.107 -2.151 0.000 4.193 0.068
C5 #7 O1 #1 4.221 -0.054 0.025 -0.079 6.210 3.936 0.063
C5 #7 C2 #4 2.868 3.057 4.628 -1.571 -1.056 4.193 0.068
C6 #8 O1 #1 3.663 -0.046 0.155 -0.200 0.000 3.936 0.063
C6 #8 O2 #2 4.318 -0.049 0.019 -0.068 0.000 3.936 0.063
C6 #8 C3 #5 2.728 4.987 7.147 -2.161 0.000 4.193 0.068
C7 #9 O1 #1 3.309 0.132 0.519 -0.387 0.000 3.936 0.063
C7 #9 C3 #5 3.740 -0.005 0.281 -0.286 0.000 4.193 0.068
C7 #9 C4 #6 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068
C7 #9 C5 #7 3.317 0.486 1.105 -0.620 0.000 4.193 0.068
C8 #10 O1 #1 3.958 -0.063 0.058 -0.121 -3.640 3.936 0.063
C8 #10 C2 #4 3.693 0.017 0.327 -0.310 0.453 4.193 0.068
C8 #10 C5 #7 4.669 -0.050 0.017 -0.067 -0.871 4.193 0.068
C8 #10 C6 #8 3.311 0.500 1.128 -0.627 0.000 4.193 0.068
C9 #11 C1 #3 3.740 -0.005 0.281 -0.286 0.000 4.193 0.068
C9 #11 C6 #8 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068
C10 #12 O2 #2 3.684 -0.049 0.144 -0.193 5.328 3.936 0.063
C10 #12 C1 #3 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068
C10 #12 C6 #8 3.736 -0.003 0.284 -0.287 0.000 4.193 0.068
C10 #12 C7 #9 2.729 4.954 7.105 -2.151 0.000 4.193 0.068
C11 #13 O2 #2 4.221 -0.054 0.025 -0.079 6.210 3.936 0.063
C11 #13 C1 #3 3.317 0.485 1.105 -0.620 0.000 4.193 0.068
C11 #13 C2 #4 4.669 -0.050 0.017 -0.067 -0.871 4.193 0.068
C11 #13 C5 #7 3.677 0.025 0.344 -0.319 1.503 4.193 0.068
C11 #13 C8 #10 2.868 3.056 4.627 -1.571 -1.056 4.193 0.068
C12 #14 O1 #1 4.318 -0.049 0.019 -0.068 0.000 3.936 0.063
C12 #14 O2 #2 3.663 -0.046 0.155 -0.200 0.000 3.936 0.063
C12 #14 C2 #4 3.311 0.500 1.128 -0.627 0.000 4.193 0.068
C12 #14 C3 #5 3.993 -0.061 0.126 -0.187 0.000 4.193 0.068
C12 #14 C4 #6 3.736 -0.003 0.284 -0.287 0.000 4.193 0.068
C12 #14 C9 #11 2.728 4.987 7.147 -2.160 0.000 4.193 0.068
H1 #15 C1 #3 2.447 0.822 1.351 -0.529 0.000 3.403 0.031
H1 #15 C3 #5 3.128 -0.018 0.090 -0.109 -5.290 3.403 0.031
H1 #15 C7 #9 2.990 0.010 0.156 -0.146 0.000 3.403 0.031
H1 #15 C8 #10 3.378 -0.031 0.034 -0.066 3.597 3.403 0.031
H2 #16 C1 #3 2.990 0.010 0.156 -0.146 0.000 3.403 0.031
H2 #16 C2 #4 3.377 -0.031 0.035 -0.066 3.597 3.403 0.031
H2 #16 C7 #9 2.446 0.822 1.351 -0.529 0.000 3.403 0.031
H2 #16 C9 #11 3.128 -0.018 0.090 -0.109 -5.290 3.403 0.031
H2 #16 H1 #15 2.409 -0.013 0.060 -0.074 27.351 2.614 0.022
H3 #17 O1 #1 2.621 0.268 0.598 -0.330 -7.448 3.325 0.035
H3 #17 C1 #3 3.335 0.007 0.121 -0.114 0.000 3.793 0.025
H3 #17 C5 #7 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025
H3 #17 C6 #8 3.815 -0.024 0.023 -0.047 0.000 3.793 0.025
H4 #18 C1 #3 3.817 -0.024 0.023 -0.047 0.000 3.793 0.025
H4 #18 C2 #4 3.423 -0.008 0.088 -0.096 0.887 3.793 0.025
H4 #18 C6 #8 3.334 0.008 0.121 -0.114 0.000 3.793 0.025
H4 #18 H3 #17 2.484 0.052 0.190 -0.138 2.212 2.970 0.022
H5 #19 C1 #3 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025
H5 #19 C2 #4 3.950 -0.023 0.015 -0.038 1.027 3.793 0.025
H5 #19 C3 #5 3.453 -0.011 0.080 -0.091 -1.600 3.793 0.025
H5 #19 C11 #13 3.819 -0.024 0.022 -0.047 -1.931 3.793 0.025
H5 #19 C12 #14 3.118 0.087 0.263 -0.175 0.000 3.793 0.025
H5 #19 H4 #18 2.514 0.038 0.166 -0.128 2.186 2.970 0.022
H6 #20 O2 #2 2.621 0.268 0.598 -0.330 -7.448 3.325 0.035
H6 #20 C7 #9 3.335 0.007 0.121 -0.114 0.000 3.793 0.025
H6 #20 C11 #13 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025
H6 #20 C12 #14 3.815 -0.024 0.023 -0.047 0.000 3.793 0.025
H7 #21 C7 #9 3.817 -0.024 0.023 -0.047 0.000 3.793 0.025
H7 #21 C8 #10 3.423 -0.008 0.088 -0.096 0.887 3.793 0.025
H7 #21 C12 #14 3.334 0.008 0.121 -0.114 0.000 3.793 0.025
H7 #21 H6 #20 2.484 0.052 0.190 -0.138 2.212 2.970 0.022
H8 #22 C5 #7 3.819 -0.024 0.022 -0.047 -1.931 3.793 0.025
H8 #22 C6 #8 3.118 0.087 0.263 -0.175 0.000 3.793 0.025
H8 #22 C7 #9 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025
H8 #22 C8 #10 3.950 -0.023 0.015 -0.038 1.027 3.793 0.025
H8 #22 C9 #11 3.453 -0.011 0.080 -0.091 -1.600 3.793 0.025
H8 #22 H7 #21 2.514 0.038 0.166 -0.128 2.186 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: CIHWUL10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 22
C2 #5 22 C3 #6 22 C4 #7 22 C5 #8 22
C6 #9 22 H1 #10 5 H2 #11 5 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 CR3R
C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R C5 #8 CR3R
C6 #9 CR3R H1 #10 HC H2 #11 HC H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.296 O2 #2 -0.296 O3 #3 -0.296 C1 #4 -0.052
C2 #5 0.048 C3 #6 0.048 C4 #7 0.048 C5 #8 0.048
C6 #9 -0.052 H1 #10 0.100 H2 #11 0.100 H3 #12 0.100
H4 #13 0.100 H5 #14 0.100 H6 #15 0.100 H7 #16 0.100
H8 #17 0.100
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 15.14485
Bond Stretching 0.34156
Angle Bending 1.56297
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35094
Bond Torsion
Rotatable Bonds 2.30615
Ring Bonds 6.77035
Total Torsion 9.07650
Nonbonded
vdW Repulsion 6.84163
vdW Attraction -6.23260
Net vdW 0.60904
Electrostatic 3.90572
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 6 22 0 1.429 1.433 -0.004 0.005 4.556
O1 #1 C2 #5 6 22 0 1.440 1.433 0.007 0.014 4.556
O2 #2 C3 #6 6 22 0 1.435 1.433 0.002 0.002 4.556
O2 #2 C4 #7 6 22 0 1.435 1.433 0.002 0.002 4.556
O3 #3 C5 #8 6 22 0 1.440 1.433 0.007 0.014 4.556
O3 #3 C6 #9 6 22 0 1.429 1.433 -0.004 0.005 4.556
C1 #4 C2 #5 22 22 0 1.509 1.499 0.010 0.029 3.969
C1 #4 H1 #10 22 5 0 1.082 1.082 0.000 0.000 5.191
C1 #4 H2 #11 22 5 0 1.083 1.082 0.001 0.000 5.191
C2 #5 C3 #6 22 22 0 1.514 1.499 0.015 0.063 3.969
C2 #5 H3 #12 22 5 0 1.087 1.082 0.005 0.009 5.191
C3 #6 C4 #7 22 22 0 1.516 1.499 0.017 0.084 3.969
C3 #6 H4 #13 22 5 0 1.086 1.082 0.004 0.007 5.191
C4 #7 C5 #8 22 22 0 1.514 1.499 0.015 0.064 3.969
C4 #7 H5 #14 22 5 0 1.086 1.082 0.004 0.007 5.191
C5 #8 C6 #9 22 22 0 1.509 1.499 0.010 0.029 3.969
C5 #8 H6 #15 22 5 0 1.087 1.082 0.005 0.009 5.191
C6 #9 H7 #16 22 5 0 1.082 1.082 0.000 0.000 5.191
C6 #9 H8 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
TOTAL BOND STRAIN ENERGY = 0.3416
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 22 6 22 3 63.479 58.680 4.799 0.118 0.242
C3 O2 #2 C4 22 6 22 3 63.780 58.680 5.100 0.133 0.242
C5 O3 #3 C6 22 6 22 3 63.478 58.680 4.798 0.118 0.242
O1 C1 #4 C2 6 22 22 3 58.593 60.711 -2.118 0.020 0.205
O1 C1 #4 H1 6 22 5 0 117.552 117.836 -0.284 0.001 0.683
O1 C1 #4 H2 6 22 5 0 117.605 117.836 -0.231 0.001 0.683
C2 C1 #4 H1 22 22 5 0 118.955 117.875 1.080 0.015 0.583
C2 C1 #4 H2 22 22 5 0 118.173 117.875 0.298 0.001 0.583
H1 C1 #4 H2 5 22 5 0 114.663 114.938 -0.275 0.000 0.242
O1 C2 #5 C1 6 22 22 3 57.928 60.711 -2.783 0.035 0.205
O1 C2 #5 C3 6 22 22 0 114.338 115.942 -1.604 0.064 1.124
O1 C2 #5 H3 6 22 5 0 115.857 117.836 -1.979 0.059 0.683
C1 C2 #5 C3 22 22 22 0 124.172 124.070 0.102 0.000 0.787
C1 C2 #5 H3 22 22 5 0 116.431 117.875 -1.444 0.027 0.583
C3 C2 #5 H3 22 22 5 0 115.058 117.875 -2.817 0.103 0.583
O2 C3 #6 C2 6 22 22 0 114.666 115.942 -1.276 0.040 1.124
O2 C3 #6 C4 6 22 22 3 58.110 60.711 -2.601 0.031 0.205
O2 C3 #6 H4 6 22 5 0 115.891 117.836 -1.945 0.057 0.683
C2 C3 #6 C4 22 22 22 0 123.814 124.070 -0.256 0.001 0.787
C2 C3 #6 H4 22 22 5 0 114.775 117.875 -3.100 0.125 0.583
C4 C3 #6 H4 22 22 5 0 116.866 117.875 -1.009 0.013 0.583
O2 C4 #7 C3 6 22 22 3 58.110 60.711 -2.601 0.031 0.205
O2 C4 #7 C5 6 22 22 0 114.662 115.942 -1.280 0.041 1.124
O2 C4 #7 H5 6 22 5 0 115.895 117.836 -1.941 0.057 0.683
C3 C4 #7 C5 22 22 22 0 123.813 124.070 -0.257 0.001 0.787
C3 C4 #7 H5 22 22 5 0 116.867 117.875 -1.008 0.013 0.583
C5 C4 #7 H5 22 22 5 0 114.776 117.875 -3.099 0.125 0.583
O3 C5 #8 C4 6 22 22 0 114.337 115.942 -1.605 0.064 1.124
O3 C5 #8 C6 6 22 22 3 57.928 60.711 -2.783 0.035 0.205
O3 C5 #8 H6 6 22 5 0 115.858 117.836 -1.978 0.059 0.683
C4 C5 #8 C6 22 22 22 0 124.172 124.070 0.102 0.000 0.787
C4 C5 #8 H6 22 22 5 0 115.055 117.875 -2.820 0.104 0.583
C6 C5 #8 H6 22 22 5 0 116.436 117.875 -1.439 0.027 0.583
O3 C6 #9 C5 6 22 22 3 58.594 60.711 -2.117 0.020 0.205
O3 C6 #9 H7 6 22 5 0 117.555 117.836 -0.281 0.001 0.683
O3 C6 #9 H8 6 22 5 0 117.605 117.836 -0.231 0.001 0.683
C5 C6 #9 H7 22 22 5 0 118.958 117.875 1.083 0.015 0.583
C5 C6 #9 H8 22 22 5 0 118.173 117.875 0.298 0.001 0.583
H7 C6 #9 H8 5 22 5 0 114.659 114.938 -0.279 0.000 0.242
TOTAL ANGLE STRAIN ENERGY = 1.5630
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 22 6 22 5 63.479 4.799 -0.004 -0.014 0.300
C2 O1 #1 C1 22 6 22 5 63.479 4.799 0.007 0.024 0.300
C3 O2 #2 C4 22 6 22 5 63.780 5.100 0.002 0.009 0.300
C4 O2 #2 C3 22 6 22 5 63.780 5.100 0.002 0.009 0.300
C5 O3 #3 C6 22 6 22 5 63.478 4.798 0.007 0.024 0.300
C6 O3 #3 C5 22 6 22 5 63.478 4.798 -0.004 -0.014 0.300
O1 C1 #4 C2 6 22 22 5 58.593 -2.118 -0.004 0.006 0.300
C2 C1 #4 O1 22 22 6 5 58.593 -2.118 0.010 -0.016 0.300
O1 C1 #4 H1 6 22 5 0 117.552 -0.284 -0.004 0.001 0.300
H1 C1 #4 O1 5 22 6 0 117.552 -0.284 0.000 0.000 0.100
O1 C1 #4 H2 6 22 5 0 117.605 -0.231 -0.004 0.001 0.300
H2 C1 #4 O1 5 22 6 0 117.605 -0.231 0.001 0.000 0.100
C2 C1 #4 H1 22 22 5 0 118.955 1.080 0.010 0.003 0.108
H1 C1 #4 C2 5 22 22 0 118.955 1.080 0.000 0.000 0.181
C2 C1 #4 H2 22 22 5 0 118.173 0.298 0.010 0.001 0.108
H2 C1 #4 C2 5 22 22 0 118.173 0.298 0.001 0.000 0.181
H1 C1 #4 H2 5 22 5 0 114.663 -0.275 0.000 0.000 0.254
H2 C1 #4 H1 5 22 5 0 114.663 -0.275 0.001 0.000 0.254
O1 C2 #5 C1 6 22 22 5 57.928 -2.783 0.007 -0.014 0.300
C1 C2 #5 O1 22 22 6 5 57.928 -2.783 0.010 -0.021 0.300
O1 C2 #5 C3 6 22 22 0 114.338 -1.604 0.007 -0.008 0.300
C3 C2 #5 O1 22 22 6 0 114.338 -1.604 0.015 -0.018 0.300
O1 C2 #5 H3 6 22 5 0 115.857 -1.979 0.007 -0.010 0.300
H3 C2 #5 O1 5 22 6 0 115.857 -1.979 0.005 -0.002 0.100
C1 C2 #5 C3 22 22 22 0 124.172 0.102 0.010 0.001 0.300
C3 C2 #5 C1 22 22 22 0 124.172 0.102 0.015 0.001 0.300
C1 C2 #5 H3 22 22 5 0 116.431 -1.444 0.010 -0.004 0.108
H3 C2 #5 C1 5 22 22 0 116.431 -1.444 0.005 -0.003 0.181
C3 C2 #5 H3 22 22 5 0 115.058 -2.817 0.015 -0.012 0.108
H3 C2 #5 C3 5 22 22 0 115.058 -2.817 0.005 -0.006 0.181
O2 C3 #6 C2 6 22 22 0 114.666 -1.276 0.002 -0.002 0.300
C2 C3 #6 O2 22 22 6 0 114.666 -1.276 0.015 -0.015 0.300
O2 C3 #6 C4 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300
C4 C3 #6 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300
O2 C3 #6 H4 6 22 5 0 115.891 -1.945 0.002 -0.003 0.300
H4 C3 #6 O2 5 22 6 0 115.891 -1.945 0.004 -0.002 0.100
C2 C3 #6 C4 22 22 22 0 123.814 -0.256 0.015 -0.003 0.300
C4 C3 #6 C2 22 22 22 0 123.814 -0.256 0.017 -0.003 0.300
C2 C3 #6 H4 22 22 5 0 114.775 -3.100 0.015 -0.013 0.108
H4 C3 #6 C2 5 22 22 0 114.775 -3.100 0.004 -0.006 0.181
C4 C3 #6 H4 22 22 5 0 116.866 -1.009 0.017 -0.005 0.108
H4 C3 #6 C4 5 22 22 0 116.866 -1.009 0.004 -0.002 0.181
O2 C4 #7 C3 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300
C3 C4 #7 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300
O2 C4 #7 C5 6 22 22 0 114.662 -1.280 0.002 -0.002 0.300
C5 C4 #7 O2 22 22 6 0 114.662 -1.280 0.015 -0.015 0.300
O2 C4 #7 H5 6 22 5 0 115.895 -1.941 0.002 -0.003 0.300
H5 C4 #7 O2 5 22 6 0 115.895 -1.941 0.004 -0.002 0.100
C3 C4 #7 C5 22 22 22 0 123.813 -0.257 0.017 -0.003 0.300
C5 C4 #7 C3 22 22 22 0 123.813 -0.257 0.015 -0.003 0.300
C3 C4 #7 H5 22 22 5 0 116.867 -1.008 0.017 -0.005 0.108
H5 C4 #7 C3 5 22 22 0 116.867 -1.008 0.004 -0.002 0.181
C5 C4 #7 H5 22 22 5 0 114.776 -3.099 0.015 -0.013 0.108
H5 C4 #7 C5 5 22 22 0 114.776 -3.099 0.004 -0.006 0.181
O3 C5 #8 C4 6 22 22 0 114.337 -1.605 0.007 -0.008 0.300
C4 C5 #8 O3 22 22 6 0 114.337 -1.605 0.015 -0.018 0.300
O3 C5 #8 C6 6 22 22 5 57.928 -2.783 0.007 -0.014 0.300
C6 C5 #8 O3 22 22 6 5 57.928 -2.783 0.010 -0.021 0.300
O3 C5 #8 H6 6 22 5 0 115.858 -1.978 0.007 -0.010 0.300
H6 C5 #8 O3 5 22 6 0 115.858 -1.978 0.005 -0.002 0.100
C4 C5 #8 C6 22 22 22 0 124.172 0.102 0.015 0.001 0.300
C6 C5 #8 C4 22 22 22 0 124.172 0.102 0.010 0.001 0.300
C4 C5 #8 H6 22 22 5 0 115.055 -2.820 0.015 -0.012 0.108
H6 C5 #8 C4 5 22 22 0 115.055 -2.820 0.005 -0.006 0.181
C6 C5 #8 H6 22 22 5 0 116.436 -1.439 0.010 -0.004 0.108
H6 C5 #8 C6 5 22 22 0 116.436 -1.439 0.005 -0.003 0.181
O3 C6 #9 C5 6 22 22 5 58.594 -2.117 -0.004 0.006 0.300
C5 C6 #9 O3 22 22 6 5 58.594 -2.117 0.010 -0.016 0.300
O3 C6 #9 H7 6 22 5 0 117.555 -0.281 -0.004 0.001 0.300
H7 C6 #9 O3 5 22 6 0 117.555 -0.281 0.000 0.000 0.100
O3 C6 #9 H8 6 22 5 0 117.605 -0.231 -0.004 0.001 0.300
H8 C6 #9 O3 5 22 6 0 117.605 -0.231 0.001 0.000 0.100
C5 C6 #9 H7 22 22 5 0 118.958 1.083 0.010 0.003 0.108
H7 C6 #9 C5 5 22 22 0 118.958 1.083 0.000 0.000 0.181
C5 C6 #9 H8 22 22 5 0 118.173 0.298 0.010 0.001 0.108
H8 C6 #9 C5 5 22 22 0 118.173 0.298 0.001 0.000 0.181
H7 C6 #9 H8 5 22 5 0 114.659 -0.279 0.000 0.000 0.254
H8 C6 #9 H7 5 22 5 0 114.659 -0.279 0.001 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3509
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 C2 #5 C3 6 22 22 22 0 99.349 0.173 0.000 0.000 0.236
O1 C1 #4 C2 #5 H3 6 22 22 5 0 -105.265 0.203 0.000 0.000 0.236
O1 C2 #5 C1 #4 H1 6 22 22 5 0 -106.353 0.207 0.000 0.000 0.236
O1 C2 #5 C1 #4 H2 6 22 22 5 0 106.791 0.209 0.000 0.000 0.236
O1 C2 #5 C3 #6 O2 6 22 22 6 0 178.613 0.000 0.000 0.000 0.236
O1 C2 #5 C3 #6 C4 6 22 22 22 0 111.698 0.225 0.000 0.000 0.236
O1 C2 #5 C3 #6 H4 6 22 22 5 0 -43.556 0.041 0.000 0.000 0.236
O2 C3 #6 C2 #5 C1 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236
O2 C3 #6 C2 #5 H3 6 22 22 5 0 -43.664 0.041 0.000 0.000 0.236
O2 C3 #6 C4 #7 C5 6 22 22 22 0 100.064 0.177 0.000 0.000 0.236
O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.153 0.202 0.000 0.000 0.236
O2 C4 #7 C3 #6 C2 6 22 22 22 0 100.070 0.177 0.000 0.000 0.236
O2 C4 #7 C3 #6 H4 6 22 22 5 0 -105.148 0.202 0.000 0.000 0.236
O2 C4 #7 C5 #8 O3 6 22 22 6 0 178.612 0.000 0.000 0.000 0.236
O2 C4 #7 C5 #8 C6 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236
O2 C4 #7 C5 #8 H6 6 22 22 5 0 -43.669 0.041 0.000 0.000 0.236
O3 C5 #8 C4 #7 C3 6 22 22 22 0 111.700 0.225 0.000 0.000 0.236
O3 C5 #8 C4 #7 H5 6 22 22 5 0 -43.555 0.041 0.000 0.000 0.236
O3 C5 #8 C6 #9 H7 6 22 22 5 0 -106.356 0.207 0.000 0.000 0.236
O3 C5 #8 C6 #9 H8 6 22 22 5 0 106.790 0.209 0.000 0.000 0.236
O3 C6 #9 C5 #8 C4 6 22 22 22 0 99.347 0.173 0.000 0.000 0.236
O3 C6 #9 C5 #8 H6 6 22 22 5 0 -105.264 0.203 0.000 0.000 0.236
C1 O1 #1 C2 #5 C3 22 6 22 22 0 -116.363 0.215 0.000 0.000 0.217
C1 O1 #1 C2 #5 H3 22 6 22 5 0 106.263 0.190 0.000 0.000 0.217
C1 C2 #5 C3 #6 C4 22 22 22 22 0 45.108 0.034 0.000 0.000 0.236
C1 C2 #5 C3 #6 H4 22 22 22 5 0 -110.146 0.221 0.000 0.000 0.236
C2 O1 #1 C1 #4 H1 22 6 22 5 0 108.737 0.199 0.000 0.000 0.217
C2 O1 #1 C1 #4 H2 22 6 22 5 0 -107.756 0.195 0.000 0.000 0.217
C2 C3 #6 O2 #2 C4 22 22 6 22 0 -115.817 0.214 0.000 0.000 0.217
C2 C3 #6 C4 #7 C5 22 22 22 22 0 -159.866 0.060 0.000 0.000 0.236
C2 C3 #6 C4 #7 H5 22 22 22 5 0 -5.083 0.232 0.000 0.000 0.236
C3 O2 #2 C4 #7 C5 22 6 22 22 0 -115.817 0.214 0.000 0.000 0.217
C3 O2 #2 C4 #7 H5 22 6 22 5 0 106.834 0.192 0.000 0.000 0.217
C3 C2 #5 C1 #4 H1 22 22 22 5 0 -7.004 0.228 0.000 0.000 0.236
C3 C2 #5 C1 #4 H2 22 22 22 5 0 -153.860 0.094 0.000 0.000 0.236
C3 C4 #7 C5 #8 C6 22 22 22 22 0 45.110 0.034 0.000 0.000 0.236
C3 C4 #7 C5 #8 H6 22 22 22 5 0 -110.582 0.222 0.000 0.000 0.236
C4 O2 #2 C3 #6 H4 22 6 22 5 0 106.835 0.192 0.000 0.000 0.217
C4 C3 #6 C2 #5 H3 22 22 22 5 0 -110.580 0.222 0.000 0.000 0.236
C4 C5 #8 O3 #3 C6 22 22 6 22 0 -116.364 0.215 0.000 0.000 0.217
C4 C5 #8 C6 #9 H7 22 22 22 5 0 -7.009 0.228 0.000 0.000 0.236
C4 C5 #8 C6 #9 H8 22 22 22 5 0 -153.863 0.094 0.000 0.000 0.236
C5 O3 #3 C6 #9 H7 22 6 22 5 0 108.741 0.199 0.000 0.000 0.217
C5 O3 #3 C6 #9 H8 22 6 22 5 0 -107.757 0.195 0.000 0.000 0.217
C5 C4 #7 C3 #6 H4 22 22 22 5 0 -5.084 0.232 0.000 0.000 0.236
C6 O3 #3 C5 #8 H6 22 6 22 5 0 106.268 0.190 0.000 0.000 0.217
C6 C5 #8 C4 #7 H5 22 22 22 5 0 -110.144 0.221 0.000 0.000 0.236
H1 C1 #4 C2 #5 H3 5 22 22 5 0 148.382 0.128 0.000 0.000 0.236
H2 C1 #4 C2 #5 H3 5 22 22 5 0 1.526 0.236 0.000 0.000 0.236
H3 C2 #5 C3 #6 H4 5 22 22 5 0 94.166 0.144 0.000 0.000 0.236
H4 C3 #6 C4 #7 H5 5 22 22 5 0 149.700 0.120 0.000 0.000 0.236
H5 C4 #7 C5 #8 H6 5 22 22 5 0 94.164 0.144 0.000 0.000 0.236
H6 C5 #8 C6 #9 H7 5 22 22 5 0 148.380 0.128 0.000 0.000 0.236
H6 C5 #8 C6 #9 H8 5 22 22 5 0 1.527 0.236 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 9.0765
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
6.821 0.609 6.842 -6.233 3.906 2.306
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076
O3 #3 O2 #2 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076
C1 #4 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067
C3 #6 O3 #3 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067
C4 #7 O1 #1 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067
C4 #7 C1 #4 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068
C5 #8 C2 #5 4.048 -0.067 0.055 -0.122 0.140 3.984 0.068
C6 #9 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067
C6 #9 C3 #6 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068
H1 #10 C3 #6 2.903 0.167 0.402 -0.236 0.405 3.633 0.027
H1 #10 C4 #7 3.124 0.029 0.176 -0.147 0.502 3.633 0.027
H2 #11 C3 #6 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027
H3 #12 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035
H3 #12 C4 #7 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027
H3 #12 H1 #10 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022
H3 #12 H2 #11 2.504 0.042 0.173 -0.131 0.975 2.970 0.022
H4 #13 O1 #1 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035
H4 #13 C1 #4 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027
H4 #13 C5 #8 2.866 0.206 0.461 -0.255 0.410 3.633 0.027
H4 #13 C6 #9 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027
H4 #13 H3 #12 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022
H5 #14 O3 #3 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035
H5 #14 C1 #4 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027
H5 #14 C2 #5 2.866 0.206 0.461 -0.255 0.410 3.633 0.027
H5 #14 C6 #9 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027
H5 #14 H1 #10 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022
H5 #14 H4 #13 3.121 -0.020 0.011 -0.031 0.785 2.970 0.022
H6 #15 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035
H6 #15 C3 #6 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027
H6 #15 H5 #14 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022
H7 #16 C3 #6 3.124 0.029 0.176 -0.147 0.502 3.633 0.027
H7 #16 C4 #7 2.903 0.167 0.402 -0.235 0.405 3.633 0.027
H7 #16 H4 #13 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022
H7 #16 H6 #15 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022
H8 #17 C4 #7 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027
H8 #17 H6 #15 2.504 0.042 0.173 -0.131 0.975 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIJXOI10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C7 #1 1 C8 #2 1 C9 #3 1 C10 #4 1
C11 #5 3 C12 #6 3 C13 #7 1 C14 #8 1
C15 #9 1 N7 #10 54 O12 #11 7 H1 #12 36
H7 #13 5 H81 #14 5 H82 #15 5 H9 #16 5
H10 #17 5 H131 #18 5 H132 #19 5 H141 #20 5
H142 #21 5 H143 #22 5 H151 #23 5 H152 #24 5
H153 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C7 #1 CR C8 #2 CR C9 #3 CR C10 #4 CR
C11 #5 C=N C12 #6 C=OR C13 #7 CR C14 #8 CR
C15 #9 CR N7 #10 N+=C O12 #11 O=CR H1 #12 HNC+
H7 #13 HC H81 #14 HC H82 #15 HC H9 #16 HC
H10 #17 HC H131 #18 HC H132 #19 HC H141 #20 HC
H142 #21 HC H143 #22 HC H151 #23 HC H152 #24 HC
H153 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C7 #1 0.346 C8 #2 0.000 C9 #3 0.000 C10 #4 0.122
C11 #5 0.278 C12 #6 0.448 C13 #7 0.061 C14 #8 0.000
C15 #9 0.061 N7 #10 -0.146 O12 #11 -0.570 H1 #12 0.400
H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000
H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000
H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000
H153 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C7 #1 0.000 C8 #2 0.000 C9 #3 0.000 C10 #4 0.000
C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 C14 #8 0.000
C15 #9 0.000 N7 #10 1.000 O12 #11 0.000 H1 #12 0.000
H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000
H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000
H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000
H153 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.48125
Bond Stretching 3.23063
Angle Bending 7.13463
Out-of-Plane Bending 0.03327
Stretch-Bend -0.38255
Bond Torsion
Rotatable Bonds -0.10089
Ring Bonds 3.76890
Total Torsion 3.66800
Nonbonded
vdW Repulsion 48.80732
vdW Attraction -25.83065
Net vdW 22.97667
Electrostatic -9.17940
RMS gradient = 1.44E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C7 #1 C8 #2 1 1 0 1.545 1.508 0.037 0.388 4.258
C7 #1 C13 #7 1 1 0 1.539 1.508 0.031 0.269 4.258
C7 #1 N7 #10 1 54 0 1.503 1.461 0.042 0.507 4.267
C7 #1 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #2 C9 #3 1 1 0 1.558 1.508 0.050 0.695 4.258
C8 #2 H81 #14 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #2 H82 #15 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #3 C10 #4 1 1 0 1.549 1.508 0.041 0.480 4.258
C9 #3 C14 #8 1 1 0 1.527 1.508 0.019 0.102 4.258
C9 #3 H9 #16 1 5 0 1.099 1.093 0.006 0.013 4.766
C10 #4 C11 #5 1 3 0 1.512 1.492 0.020 0.114 4.190
C10 #4 C12 #6 1 3 0 1.526 1.492 0.034 0.325 4.190
C10 #4 H10 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #5 C15 #9 3 1 0 1.483 1.492 -0.009 0.025 4.190
C11 #5 N7 #10 3 54 0 1.287 1.280 0.007 0.038 10.333
C12 #6 C13 #7 3 1 0 1.522 1.492 0.030 0.248 4.190
C12 #6 O12 #11 3 7 0 1.222 1.222 0.000 0.000 12.950
C13 #7 H131 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #7 H132 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #8 H141 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #8 H142 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C14 #8 H143 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C15 #9 H151 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #9 H152 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #9 H153 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
N7 #10 H1 #12 54 36 0 1.025 1.022 0.003 0.006 6.529
TOTAL BOND STRAIN ENERGY = 3.2306
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C8 C7 #1 C13 1 1 1 0 109.732 109.608 0.124 0.000 0.851
C8 C7 #1 N7 1 1 54 0 105.898 106.424 -0.526 0.007 1.173
C8 C7 #1 H7 1 1 5 0 112.669 110.549 2.120 0.062 0.636
C13 C7 #1 N7 1 1 54 0 106.960 106.424 0.536 0.007 1.173
C13 C7 #1 H7 1 1 5 0 112.756 110.549 2.207 0.067 0.636
N7 C7 #1 H7 54 1 5 0 108.423 106.973 1.450 0.040 0.874
C7 C8 #2 C9 1 1 1 0 109.887 109.608 0.279 0.001 0.851
C7 C8 #2 H81 1 1 5 0 109.943 110.549 -0.606 0.005 0.636
C7 C8 #2 H82 1 1 5 0 109.966 110.549 -0.583 0.005 0.636
C9 C8 #2 H81 1 1 5 0 108.890 110.549 -1.659 0.039 0.636
C9 C8 #2 H82 1 1 5 0 111.421 110.549 0.872 0.011 0.636
H81 C8 #2 H82 5 1 5 0 106.673 108.836 -2.163 0.054 0.516
C8 C9 #3 C10 1 1 1 0 108.661 109.608 -0.947 0.017 0.851
C8 C9 #3 C14 1 1 1 0 111.969 109.608 2.361 0.102 0.851
C8 C9 #3 H9 1 1 5 0 107.707 110.549 -2.842 0.115 0.636
C10 C9 #3 C14 1 1 1 0 112.807 109.608 3.199 0.187 0.851
C10 C9 #3 H9 1 1 5 0 108.293 110.549 -2.256 0.072 0.636
C14 C9 #3 H9 1 1 5 0 107.212 110.549 -3.337 0.159 0.636
C9 C10 #4 C11 1 1 3 0 106.320 107.517 -1.197 0.025 0.777
C9 C10 #4 C12 1 1 3 0 107.539 107.517 0.022 0.000 0.777
C9 C10 #4 H10 1 1 5 0 113.039 110.549 2.490 0.085 0.636
C11 C10 #4 C12 3 1 3 0 106.927 111.746 -4.819 0.513 0.974
C11 C10 #4 H10 3 1 5 0 111.396 108.385 3.011 0.126 0.650
C12 C10 #4 H10 3 1 5 0 111.279 108.385 2.894 0.117 0.650
C10 C11 #5 C15 1 3 1 0 125.113 118.016 7.097 1.208 1.151
C10 C11 #5 N7 1 3 54 0 113.495 111.322 2.173 0.116 1.135
C15 C11 #5 N7 1 3 54 0 121.391 111.322 10.069 2.345 1.135
C10 C12 #6 C13 1 3 1 0 113.773 118.016 -4.243 0.468 1.151
C10 C12 #6 O12 1 3 7 0 123.094 124.410 -1.316 0.036 0.938
C13 C12 #6 O12 1 3 7 0 123.099 124.410 -1.311 0.036 0.938
C7 C13 #7 C12 1 1 3 0 106.652 107.517 -0.865 0.013 0.777
C7 C13 #7 H131 1 1 5 0 111.107 110.549 0.558 0.004 0.636
C7 C13 #7 H132 1 1 5 0 111.153 110.549 0.604 0.005 0.636
C12 C13 #7 H131 3 1 5 0 109.313 108.385 0.928 0.012 0.650
C12 C13 #7 H132 3 1 5 0 108.560 108.385 0.175 0.000 0.650
H131 C13 #7 H132 5 1 5 0 109.956 108.836 1.120 0.014 0.516
C9 C14 #8 H141 1 1 5 0 110.434 110.549 -0.115 0.000 0.636
C9 C14 #8 H142 1 1 5 0 110.649 110.549 0.100 0.000 0.636
C9 C14 #8 H143 1 1 5 0 111.933 110.549 1.384 0.026 0.636
H141 C14 #8 H142 5 1 5 0 107.872 108.836 -0.964 0.011 0.516
H141 C14 #8 H143 5 1 5 0 107.715 108.836 -1.121 0.014 0.516
H142 C14 #8 H143 5 1 5 0 108.090 108.836 -0.746 0.006 0.516
C11 C15 #9 H151 3 1 5 0 109.095 108.385 0.710 0.007 0.650
C11 C15 #9 H152 3 1 5 0 112.097 108.385 3.712 0.191 0.650
C11 C15 #9 H153 3 1 5 0 109.086 108.385 0.701 0.007 0.650
H151 C15 #9 H152 5 1 5 0 108.935 108.836 0.099 0.000 0.516
H151 C15 #9 H153 5 1 5 0 108.648 108.836 -0.188 0.000 0.516
H152 C15 #9 H153 5 1 5 0 108.919 108.836 0.083 0.000 0.516
C7 N7 #10 C11 1 54 3 0 117.275 124.083 -6.808 0.753 0.707
C7 N7 #10 H1 1 54 36 0 121.516 122.881 -1.365 0.012 0.294
C11 N7 #10 H1 3 54 36 0 121.205 119.698 1.507 0.034 0.685
TOTAL ANGLE STRAIN ENERGY = 7.1346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C8 C7 #1 C13 1 1 1 0 109.732 0.124 0.037 0.002 0.206
C13 C7 #1 C8 1 1 1 0 109.732 0.124 0.031 0.002 0.206
C8 C7 #1 N7 1 1 54 0 105.898 -0.526 0.037 -0.015 0.300
N7 C7 #1 C8 54 1 1 0 105.898 -0.526 0.042 -0.017 0.300
C8 C7 #1 H7 1 1 5 0 112.669 2.120 0.037 0.045 0.227
H7 C7 #1 C8 5 1 1 0 112.669 2.120 0.000 0.000 0.070
C13 C7 #1 N7 1 1 54 0 106.960 0.536 0.031 0.012 0.300
N7 C7 #1 C13 54 1 1 0 106.960 0.536 0.042 0.017 0.300
C13 C7 #1 H7 1 1 5 0 112.756 2.207 0.031 0.038 0.227
H7 C7 #1 C13 5 1 1 0 112.756 2.207 0.000 0.000 0.070
N7 C7 #1 H7 54 1 5 0 108.423 1.450 0.042 0.053 0.343
H7 C7 #1 N7 5 1 54 0 108.423 1.450 0.000 0.000 0.016
C7 C8 #2 C9 1 1 1 0 109.887 0.279 0.037 0.005 0.206
C9 C8 #2 C7 1 1 1 0 109.887 0.279 0.050 0.007 0.206
C7 C8 #2 H81 1 1 5 0 109.943 -0.606 0.037 -0.013 0.227
H81 C8 #2 C7 5 1 1 0 109.943 -0.606 0.005 -0.001 0.070
C7 C8 #2 H82 1 1 5 0 109.966 -0.583 0.037 -0.012 0.227
H82 C8 #2 C7 5 1 1 0 109.966 -0.583 0.004 0.000 0.070
C9 C8 #2 H81 1 1 5 0 108.890 -1.659 0.050 -0.047 0.227
H81 C8 #2 C9 5 1 1 0 108.890 -1.659 0.005 -0.001 0.070
C9 C8 #2 H82 1 1 5 0 111.421 0.872 0.050 0.025 0.227
H82 C8 #2 C9 5 1 1 0 111.421 0.872 0.004 0.001 0.070
H81 C8 #2 H82 5 1 5 0 106.673 -2.163 0.005 -0.003 0.115
H82 C8 #2 H81 5 1 5 0 106.673 -2.163 0.004 -0.002 0.115
C8 C9 #3 C10 1 1 1 0 108.661 -0.947 0.050 -0.025 0.206
C10 C9 #3 C8 1 1 1 0 108.661 -0.947 0.041 -0.020 0.206
C8 C9 #3 C14 1 1 1 0 111.969 2.361 0.050 0.061 0.206
C14 C9 #3 C8 1 1 1 0 111.969 2.361 0.019 0.023 0.206
C8 C9 #3 H9 1 1 5 0 107.707 -2.842 0.050 -0.081 0.227
H9 C9 #3 C8 5 1 1 0 107.707 -2.842 0.006 -0.003 0.070
C10 C9 #3 C14 1 1 1 0 112.807 3.199 0.041 0.068 0.206
C14 C9 #3 C10 1 1 1 0 112.807 3.199 0.019 0.031 0.206
C10 C9 #3 H9 1 1 5 0 108.293 -2.256 0.041 -0.053 0.227
H9 C9 #3 C10 5 1 1 0 108.293 -2.256 0.006 -0.002 0.070
C14 C9 #3 H9 1 1 5 0 107.212 -3.337 0.019 -0.035 0.227
H9 C9 #3 C14 5 1 1 0 107.212 -3.337 0.006 -0.004 0.070
C9 C10 #4 C11 1 1 3 0 106.320 -1.197 0.041 -0.026 0.211
C11 C10 #4 C9 3 1 1 0 106.320 -1.197 0.020 -0.005 0.092
C9 C10 #4 C12 1 1 3 0 107.539 0.022 0.041 0.000 0.211
C12 C10 #4 C9 3 1 1 0 107.539 0.022 0.034 0.000 0.092
C9 C10 #4 H10 1 1 5 0 113.039 2.490 0.041 0.059 0.227
H10 C10 #4 C9 5 1 1 0 113.039 2.490 0.000 0.000 0.070
C11 C10 #4 C12 3 1 3 0 106.927 -4.819 0.020 -0.072 0.300
C12 C10 #4 C11 3 1 3 0 106.927 -4.819 0.034 -0.123 0.300
C11 C10 #4 H10 3 1 5 0 111.396 3.011 0.020 0.024 0.157
H10 C10 #4 C11 5 1 3 0 111.396 3.011 0.000 0.000 0.115
C12 C10 #4 H10 3 1 5 0 111.279 2.894 0.034 0.039 0.157
H10 C10 #4 C12 5 1 3 0 111.279 2.894 0.000 0.000 0.115
C10 C11 #5 C15 1 3 1 0 125.113 7.097 0.020 0.127 0.358
C15 C11 #5 C10 1 3 1 0 125.113 7.097 -0.009 -0.058 0.358
C10 C11 #5 N7 1 3 54 0 113.495 2.173 0.020 0.033 0.300
N7 C11 #5 C10 54 3 1 0 113.495 2.173 0.007 0.012 0.300
C15 C11 #5 N7 1 3 54 0 121.391 10.069 -0.009 -0.069 0.300
N7 C11 #5 C15 54 3 1 0 121.391 10.069 0.007 0.055 0.300
C10 C12 #6 C13 1 3 1 0 113.773 -4.243 0.034 -0.130 0.358
C13 C12 #6 C10 1 3 1 0 113.773 -4.243 0.030 -0.113 0.358
C10 C12 #6 O12 1 3 7 0 123.094 -1.316 0.034 -0.017 0.154
O12 C12 #6 C10 7 3 1 0 123.094 -1.316 0.000 0.000 0.856
C13 C12 #6 O12 1 3 7 0 123.099 -1.311 0.030 -0.015 0.154
O12 C12 #6 C13 7 3 1 0 123.099 -1.311 0.000 0.000 0.856
C7 C13 #7 C12 1 1 3 0 106.652 -0.865 0.031 -0.014 0.211
C12 C13 #7 C7 3 1 1 0 106.652 -0.865 0.030 -0.006 0.092
C7 C13 #7 H131 1 1 5 0 111.107 0.558 0.031 0.010 0.227
H131 C13 #7 C7 5 1 1 0 111.107 0.558 0.001 0.000 0.070
C7 C13 #7 H132 1 1 5 0 111.153 0.604 0.031 0.011 0.227
H132 C13 #7 C7 5 1 1 0 111.153 0.604 0.002 0.000 0.070
C12 C13 #7 H131 3 1 5 0 109.313 0.928 0.030 0.011 0.157
H131 C13 #7 C12 5 1 3 0 109.313 0.928 0.001 0.000 0.115
C12 C13 #7 H132 3 1 5 0 108.560 0.175 0.030 0.002 0.157
H132 C13 #7 C12 5 1 3 0 108.560 0.175 0.002 0.000 0.115
H131 C13 #7 H132 5 1 5 0 109.956 1.120 0.001 0.000 0.115
H132 C13 #7 H131 5 1 5 0 109.956 1.120 0.002 0.001 0.115
C9 C14 #8 H141 1 1 5 0 110.434 -0.115 0.019 -0.001 0.227
H141 C14 #8 C9 5 1 1 0 110.434 -0.115 0.002 0.000 0.070
C9 C14 #8 H142 1 1 5 0 110.649 0.100 0.019 0.001 0.227
H142 C14 #8 C9 5 1 1 0 110.649 0.100 0.002 0.000 0.070
C9 C14 #8 H143 1 1 5 0 111.933 1.384 0.019 0.015 0.227
H143 C14 #8 C9 5 1 1 0 111.933 1.384 0.002 0.000 0.070
H141 C14 #8 H142 5 1 5 0 107.872 -0.964 0.002 -0.001 0.115
H142 C14 #8 H141 5 1 5 0 107.872 -0.964 0.002 -0.001 0.115
H141 C14 #8 H143 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115
H143 C14 #8 H141 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115
H142 C14 #8 H143 5 1 5 0 108.090 -0.746 0.002 0.000 0.115
H143 C14 #8 H142 5 1 5 0 108.090 -0.746 0.002 0.000 0.115
C11 C15 #9 H151 3 1 5 0 109.095 0.710 -0.009 -0.003 0.157
H151 C15 #9 C11 5 1 3 0 109.095 0.710 0.001 0.000 0.115
C11 C15 #9 H152 3 1 5 0 112.097 3.712 -0.009 -0.013 0.157
H152 C15 #9 C11 5 1 3 0 112.097 3.712 0.001 0.001 0.115
C11 C15 #9 H153 3 1 5 0 109.086 0.701 -0.009 -0.003 0.157
H153 C15 #9 C11 5 1 3 0 109.086 0.701 0.001 0.000 0.115
H151 C15 #9 H152 5 1 5 0 108.935 0.099 0.001 0.000 0.115
H152 C15 #9 H151 5 1 5 0 108.935 0.099 0.001 0.000 0.115
H151 C15 #9 H153 5 1 5 0 108.648 -0.188 0.001 0.000 0.115
H153 C15 #9 H151 5 1 5 0 108.648 -0.188 0.001 0.000 0.115
H152 C15 #9 H153 5 1 5 0 108.919 0.083 0.001 0.000 0.115
H153 C15 #9 H152 5 1 5 0 108.919 0.083 0.001 0.000 0.115
C7 N7 #10 C11 1 54 3 0 117.275 -6.808 0.042 -0.139 0.192
C11 N7 #10 C7 3 54 1 0 117.275 -6.808 0.007 0.006 -0.051
C7 N7 #10 H1 1 54 36 0 121.516 -1.365 0.042 -0.035 0.240
H1 N7 #10 C7 36 54 1 0 121.516 -1.365 0.003 -0.001 0.079
C11 N7 #10 H1 3 54 36 0 121.205 1.507 0.007 0.000 0.005
H1 N7 #10 C11 36 54 3 0 121.205 1.507 0.003 0.002 0.127
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3825
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C10 C11 C15 N7 #10 1 3 1 54 0.171 0.000 0.130
C10 C11 N7 C15 #9 1 3 54 1 -0.153 0.000 0.130
C15 C11 N7 C10 #4 1 3 54 1 0.164 0.000 0.130
C10 C12 C13 O12 #11 1 3 1 7 1.735 0.010 0.146
C10 C12 O12 C13 #7 1 3 7 1 -1.896 0.012 0.146
C13 C12 O12 C10 #4 1 3 7 1 1.896 0.012 0.146
C7 N7 C11 H1 #12 1 54 3 36 -0.601 0.000 0.016
C7 N7 H1 C11 #5 1 54 36 3 0.626 0.000 0.016
C11 N7 H1 C7 #1 3 54 36 1 -0.624 0.000 0.016
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0333
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C7 C8 #2 C9 #3 C10 1 1 1 1 0 0.989 0.435 0.103 0.681 0.332
C7 C8 #2 C9 #3 C14 1 1 1 1 0 126.258 0.787 0.103 0.681 0.332
C7 C8 #2 C9 #3 H9 1 1 1 5 0 -116.114 -0.068 0.639 -0.630 0.264
C7 C13 #7 C12 #6 C10 1 1 3 1 0 2.382 0.646 0.103 0.177 0.545
C7 C13 #7 C12 #6 O12 1 1 3 7 0 -179.690 0.000 0.825 0.139 0.325
C7 N7 #10 C11 #5 C10 1 54 3 1 0 -0.613 0.001 0.000 8.000 0.000
C7 N7 #10 C11 #5 C15 1 54 3 1 0 179.566 0.000 0.000 8.000 0.000
C8 C7 #1 C13 #7 C12 1 1 1 3 0 59.032 -0.065 0.066 -0.156 0.143
C8 C7 #1 C13 #7 H131 1 1 1 5 0 -60.012 0.007 0.639 -0.630 0.264
C8 C7 #1 C13 #7 H132 1 1 1 5 0 177.193 0.000 0.639 -0.630 0.264
C8 C7 #1 N7 #10 C11 1 1 54 3 0 -57.785 0.000 0.000 0.000 0.000
C8 C7 #1 N7 #10 H1 1 1 54 36 0 121.511 0.000 0.000 0.000 0.000
C8 C9 #3 C10 #4 C11 1 1 1 3 0 -56.547 -0.056 0.066 -0.156 0.143
C8 C9 #3 C10 #4 C12 1 1 1 3 0 57.702 -0.060 0.066 -0.156 0.143
C8 C9 #3 C10 #4 H10 1 1 1 5 0 -179.068 0.000 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H141 1 1 1 5 0 61.054 -0.008 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H142 1 1 1 5 0 -179.580 0.000 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H143 1 1 1 5 0 -58.951 0.022 0.639 -0.630 0.264
C9 C8 #2 C7 #1 C13 1 1 1 1 0 -61.699 0.605 0.103 0.681 0.332
C9 C8 #2 C7 #1 N7 1 1 1 54 0 53.413 0.009 0.000 0.000 0.300
C9 C8 #2 C7 #1 H7 1 1 1 5 0 171.777 0.002 0.639 -0.630 0.264
C9 C10 #4 C11 #5 C15 1 1 3 1 0 -120.319 0.702 0.103 0.177 0.545
C9 C10 #4 C11 #5 N7 1 1 3 54 0 59.868 0.299 0.000 0.400 0.300
C9 C10 #4 C12 #6 C13 1 1 3 1 0 -61.695 0.214 0.103 0.177 0.545
C9 C10 #4 C12 #6 O12 1 1 3 7 0 120.377 0.632 0.825 0.139 0.325
C10 C9 #3 C8 #2 H81 1 1 1 5 0 121.463 -0.042 0.639 -0.630 0.264
C10 C9 #3 C8 #2 H82 1 1 1 5 0 -121.151 -0.043 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H141 1 1 1 5 0 -175.996 0.001 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H142 1 1 1 5 0 -56.630 0.058 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H143 1 1 1 5 0 63.999 -0.046 0.639 -0.630 0.264
C10 C11 #5 C15 #9 H151 1 3 1 5 0 -60.009 0.009 -0.073 0.085 0.531
C10 C11 #5 C15 #9 H152 1 3 1 5 0 179.251 0.000 -0.073 0.085 0.531
C10 C11 #5 C15 #9 H153 1 3 1 5 0 58.536 0.007 -0.073 0.085 0.531
C10 C11 #5 N7 #10 H1 1 3 54 36 0 -179.910 0.000 0.000 8.000 0.000
C10 C12 #6 C13 #7 H131 1 3 1 5 0 122.587 0.572 -0.073 0.085 0.531
C10 C12 #6 C13 #7 H132 1 3 1 5 0 -117.469 0.576 -0.073 0.085 0.531
C11 C10 #4 C9 #3 C14 3 1 1 1 0 178.677 0.000 0.066 -0.156 0.143
C11 C10 #4 C9 #3 H9 3 1 1 5 0 60.180 -0.148 -0.256 0.058 0.000
C11 C10 #4 C12 #6 C13 3 1 3 1 0 52.149 0.023 0.000 0.000 0.550
C11 C10 #4 C12 #6 O12 3 1 3 7 0 -125.780 0.654 0.000 0.400 0.400
C11 N7 #10 C7 #1 C13 3 54 1 1 0 59.208 0.000 0.000 0.000 0.000
C11 N7 #10 C7 #1 H7 3 54 1 5 0 -178.933 0.000 0.000 0.000 -0.315
C12 C10 #4 C9 #3 C14 3 1 1 1 0 -67.074 -0.082 0.066 -0.156 0.143
C12 C10 #4 C9 #3 H9 3 1 1 5 0 174.429 0.000 -0.256 0.058 0.000
C12 C10 #4 C11 #5 C15 3 1 3 1 0 125.014 0.541 0.000 0.000 0.550
C12 C10 #4 C11 #5 N7 3 1 3 54 0 -54.799 0.273 0.000 0.400 0.300
C12 C13 #7 C7 #1 N7 3 1 1 54 0 -55.401 0.004 0.000 0.000 0.300
C12 C13 #7 C7 #1 H7 3 1 1 5 0 -174.494 0.000 -0.256 0.058 0.000
C13 C7 #1 C8 #2 H81 1 1 1 5 0 178.466 0.000 0.639 -0.630 0.264
C13 C7 #1 C8 #2 H82 1 1 1 5 0 61.301 -0.011 0.639 -0.630 0.264
C13 C7 #1 N7 #10 H1 1 1 54 36 0 -121.497 0.000 0.000 0.000 0.000
C13 C12 #6 C10 #4 H10 1 3 1 5 0 174.003 0.014 -0.073 0.085 0.531
C14 C9 #3 C8 #2 H81 1 1 1 5 0 -113.268 -0.083 0.639 -0.630 0.264
C14 C9 #3 C8 #2 H82 1 1 1 5 0 4.118 0.896 0.639 -0.630 0.264
C14 C9 #3 C10 #4 H10 1 1 1 5 0 56.156 0.066 0.639 -0.630 0.264
C15 C11 #5 C10 #4 H10 1 3 1 5 0 3.234 0.455 -0.073 0.085 0.531
C15 C11 #5 N7 #10 H1 1 3 54 36 0 0.269 0.000 0.000 8.000 0.000
N7 C7 #1 C8 #2 H81 54 1 1 5 0 -66.422 0.008 0.000 0.000 0.300
N7 C7 #1 C8 #2 H82 54 1 1 5 0 176.413 0.003 0.000 0.000 0.300
N7 C7 #1 C13 #7 H131 54 1 1 5 0 -174.445 0.006 0.000 0.000 0.300
N7 C7 #1 C13 #7 H132 54 1 1 5 0 62.760 0.002 0.000 0.000 0.300
N7 C11 #5 C10 #4 H10 54 3 1 5 0 -176.580 0.004 0.000 0.400 0.300
N7 C11 #5 C15 #9 H151 54 3 1 5 0 119.791 0.601 0.000 0.400 0.300
N7 C11 #5 C15 #9 H152 54 3 1 5 0 -0.950 0.300 0.000 0.400 0.300
N7 C11 #5 C15 #9 H153 54 3 1 5 0 -121.665 0.589 0.000 0.400 0.300
O12 C12 #6 C10 #4 H10 7 3 1 5 0 -3.926 0.956 0.659 -1.407 0.308
O12 C12 #6 C13 #7 H131 7 3 1 5 0 -59.485 -0.547 0.659 -1.407 0.308
O12 C12 #6 C13 #7 H132 7 3 1 5 0 60.459 -0.573 0.659 -1.407 0.308
H1 N7 #10 C7 #1 H7 36 54 1 5 0 0.362 0.315 0.000 0.000 0.315
H7 C7 #1 C8 #2 H81 5 1 1 5 0 51.942 -0.616 0.284 -1.386 0.314
H7 C7 #1 C8 #2 H82 5 1 1 5 0 -65.223 -0.935 0.284 -1.386 0.314
H7 C7 #1 C13 #7 H131 5 1 1 5 0 66.462 -0.957 0.284 -1.386 0.314
H7 C7 #1 C13 #7 H132 5 1 1 5 0 -56.332 -0.736 0.284 -1.386 0.314
H81 C8 #2 C9 #3 H9 5 1 1 5 0 4.361 0.586 0.284 -1.386 0.314
H82 C8 #2 C9 #3 H9 5 1 1 5 0 121.747 -0.622 0.284 -1.386 0.314
H9 C9 #3 C10 #4 H10 5 1 1 5 0 -62.340 -0.878 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H141 5 1 1 5 0 -56.870 -0.750 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H142 5 1 1 5 0 62.496 -0.881 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H143 5 1 1 5 0 -176.875 -0.002 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.6680
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.696 22.977 48.807 -25.831 -9.179 -0.101
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C10 #4 C7 #1 2.579 4.672 6.739 -2.067 3.999 3.938 0.068
C11 #5 C8 #2 2.835 1.872 3.050 -1.177 0.000 3.961 0.068
C12 #6 C8 #2 2.879 1.563 2.630 -1.067 0.000 3.961 0.068
C13 #7 C9 #3 2.994 0.880 1.680 -0.801 0.000 3.938 0.068
C13 #7 C11 #5 2.866 1.651 2.749 -1.099 1.448 3.961 0.068
C14 #8 C7 #1 3.687 -0.053 0.155 -0.208 0.000 3.938 0.068
C14 #8 C11 #5 3.841 -0.066 0.100 -0.166 0.000 3.961 0.068
C14 #8 C12 #6 3.044 0.756 1.502 -0.747 0.000 3.961 0.068
C14 #8 C13 #7 3.724 -0.058 0.137 -0.195 0.000 3.938 0.068
C15 #9 C7 #1 3.785 -0.064 0.112 -0.176 1.371 3.938 0.068
C15 #9 C8 #2 4.211 -0.059 0.028 -0.087 0.000 3.938 0.068
C15 #9 C9 #3 3.653 -0.047 0.174 -0.221 0.000 3.938 0.068
C15 #9 C12 #6 3.678 -0.048 0.172 -0.220 1.826 3.961 0.068
C15 #9 C13 #7 4.247 -0.057 0.025 -0.083 0.288 3.938 0.068
N7 #10 C9 #3 2.810 2.705 4.174 -1.469 0.000 4.053 0.069
N7 #10 C12 #6 2.763 3.403 5.098 -1.695 -5.794 4.073 0.069
N7 #10 C14 #8 4.250 -0.064 0.037 -0.101 0.000 4.053 0.069
O12 #11 C7 #1 3.627 -0.064 0.101 -0.165 -13.363 3.747 0.067
O12 #11 C8 #2 4.014 -0.057 0.027 -0.085 0.000 3.747 0.067
O12 #11 C9 #3 3.440 -0.038 0.194 -0.232 0.000 3.747 0.067
O12 #11 C11 #5 3.436 -0.029 0.214 -0.243 -11.321 3.776 0.066
O12 #11 C14 #8 3.599 -0.062 0.111 -0.173 0.000 3.747 0.067
O12 #11 N7 #10 3.904 -0.064 0.061 -0.125 6.994 3.889 0.064
H1 #12 C8 #2 3.224 -0.033 0.041 -0.073 0.000 3.276 0.033
H1 #12 C10 #4 3.315 -0.033 0.028 -0.061 3.612 3.276 0.033
H1 #12 C13 #7 3.235 -0.033 0.039 -0.072 1.850 3.276 0.033
H1 #12 C15 #9 2.620 0.197 0.479 -0.282 2.276 3.276 0.033
H7 #13 C9 #3 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028
H7 #13 C10 #4 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028
H7 #13 C11 #5 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027
H7 #13 C12 #6 3.437 -0.024 0.055 -0.079 0.000 3.633 0.027
H7 #13 H1 #12 2.391 0.026 0.142 -0.116 0.000 2.792 0.021
H81 #14 C10 #4 3.260 -0.010 0.096 -0.107 0.000 3.599 0.028
H81 #14 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H81 #14 C12 #6 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H81 #14 C13 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H81 #14 C14 #8 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H81 #14 N7 #10 2.720 0.640 1.064 -0.424 0.000 3.763 0.026
H81 #14 H7 #13 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H82 #15 C10 #4 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028
H82 #15 C11 #5 3.840 -0.025 0.013 -0.038 0.000 3.633 0.027
H82 #15 C12 #6 3.285 -0.009 0.097 -0.106 0.000 3.633 0.027
H82 #15 C13 #7 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H82 #15 C14 #8 2.562 0.825 1.330 -0.505 0.000 3.599 0.028
H82 #15 N7 #10 3.400 -0.009 0.092 -0.101 0.000 3.763 0.026
H82 #15 H7 #13 2.586 0.013 0.119 -0.106 0.000 2.970 0.022
H9 #16 C7 #1 3.224 -0.005 0.111 -0.115 0.000 3.599 0.028
H9 #16 C11 #5 2.658 0.584 0.999 -0.414 0.000 3.633 0.027
H9 #16 C12 #6 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027
H9 #16 C15 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #16 N7 #10 3.136 0.069 0.238 -0.170 0.000 3.763 0.026
H9 #16 H81 #14 2.249 0.295 0.556 -0.261 0.000 2.970 0.022
H9 #16 H82 #15 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022
H10 #17 C7 #1 3.670 -0.028 0.022 -0.049 0.000 3.599 0.028
H10 #17 C8 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028
H10 #17 C13 #7 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H10 #17 C14 #8 2.831 0.221 0.487 -0.266 0.000 3.599 0.028
H10 #17 C15 #9 2.771 0.304 0.610 -0.306 0.000 3.599 0.028
H10 #17 N7 #10 3.271 0.017 0.146 -0.129 0.000 3.763 0.026
H10 #17 O12 #11 2.591 0.266 0.600 -0.334 0.000 3.280 0.036
H10 #17 H9 #16 2.553 0.023 0.139 -0.115 0.000 2.970 0.022
H131 #18 C8 #2 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H131 #18 C9 #3 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028
H131 #18 C10 #4 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028
H131 #18 C11 #5 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027
H131 #18 C14 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028
H131 #18 N7 #10 3.414 -0.010 0.088 -0.098 0.000 3.763 0.026
H131 #18 O12 #11 2.747 0.085 0.314 -0.229 0.000 3.280 0.036
H131 #18 H7 #13 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H131 #18 H82 #15 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H132 #19 C8 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H132 #19 C10 #4 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028
H132 #19 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H132 #19 N7 #10 2.719 0.641 1.065 -0.424 0.000 3.763 0.026
H132 #19 O12 #11 2.742 0.089 0.321 -0.232 0.000 3.280 0.036
H132 #19 H7 #13 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H141 #20 C8 #2 2.813 0.243 0.520 -0.277 0.000 3.599 0.028
H141 #20 C10 #4 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028
H141 #20 H82 #15 2.592 0.011 0.116 -0.105 0.000 2.970 0.022
H141 #20 H9 #16 2.443 0.076 0.229 -0.153 0.000 2.970 0.022
H142 #21 C8 #2 3.511 -0.028 0.038 -0.066 0.000 3.599 0.028
H142 #21 C10 #4 2.792 0.272 0.564 -0.291 0.000 3.599 0.028
H142 #21 C12 #6 3.435 -0.023 0.056 -0.079 0.000 3.633 0.027
H142 #21 H9 #16 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H142 #21 H10 #17 2.618 0.005 0.103 -0.098 0.000 2.970 0.022
H143 #22 C7 #1 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028
H143 #22 C8 #2 2.819 0.235 0.509 -0.274 0.000 3.599 0.028
H143 #22 C10 #4 2.869 0.177 0.422 -0.244 0.000 3.599 0.028
H143 #22 C12 #6 2.763 0.355 0.679 -0.324 0.000 3.633 0.027
H143 #22 C13 #7 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H143 #22 O12 #11 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036
H143 #22 H82 #15 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H143 #22 H9 #16 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H143 #22 H131 #18 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H151 #23 C10 #4 2.944 0.111 0.318 -0.207 0.000 3.599 0.028
H151 #23 C12 #6 3.713 -0.027 0.021 -0.048 0.000 3.633 0.027
H151 #23 N7 #10 3.116 0.079 0.256 -0.177 0.000 3.763 0.026
H151 #23 H10 #17 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022
H152 #24 C10 #4 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028
H152 #24 N7 #10 2.566 1.207 1.820 -0.613 0.000 3.763 0.026
H152 #24 H1 #12 2.318 0.061 0.203 -0.142 0.000 2.792 0.021
H153 #25 C9 #3 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H153 #25 C10 #4 2.934 0.118 0.330 -0.212 0.000 3.599 0.028
H153 #25 N7 #10 3.126 0.073 0.247 -0.173 0.000 3.763 0.026
H153 #25 H10 #17 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIKSEU10
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 13
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 2 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 3 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 C2 #2 3 N3 #3 9 C3 #4 3
C4 #5 2 C5 #6 2 N6 #7 9 C6 #8 3
C7 #9 2 C8 #10 2 C9 #11 2 C91 #12 2
N9 #13 40 C10 #14 4 N11 #15 42 H8 #16 5
H6 #17 5 H5 #18 5 H4 #19 5 H2 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=C C2 #2 C=N N3 #3 N=C C3 #4 C=N
C4 #5 C=C C5 #6 C=C N6 #7 N=C C6 #8 C=N
C7 #9 C=C C8 #10 C=C C9 #11 C=C C91 #12 C=C
N9 #13 NC=N C10 #14 CSP N11 #15 NSP H8 #16 HC
H6 #17 HC H5 #18 HC H4 #19 HC H2 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.621 C2 #2 0.601 N3 #3 -0.661 C3 #4 0.486
C4 #5 0.079 C5 #6 0.021 N6 #7 -0.621 C6 #8 0.486
C7 #9 -0.136 C8 #10 -0.150 C9 #11 -0.150 C91 #12 0.271
N9 #13 -0.200 C10 #14 0.492 N11 #15 -0.557 H8 #16 0.150
H6 #17 0.150 H5 #18 0.150 H4 #19 0.150 H2 #20 0.060
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C91 #12 0.000
N9 #13 0.000 C10 #14 0.000 N11 #15 0.000 H8 #16 0.000
H6 #17 0.000 H5 #18 0.000 H4 #19 0.000 H2 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -38.93481
Bond Stretching 2.21326
Angle Bending 12.27937
Out-of-Plane Bending 0.00000
Stretch-Bend -1.10363
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.19500
Total Torsion -0.19500
Nonbonded
vdW Repulsion 53.94074
vdW Attraction -24.81342
Net vdW 29.12732
Electrostatic -81.25612
RMS gradient = 1.83E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 9 3 0 1.299 1.290 0.009 0.059 10.077
N1 #1 C91 #12 9 2 1 1.373 1.360 0.013 0.071 6.385
C2 #2 N3 #3 3 9 1 1.377 1.364 0.013 0.074 6.273
C2 #2 H2 #20 3 5 0 1.104 1.101 0.003 0.002 4.650
N3 #3 C3 #4 9 3 0 1.304 1.290 0.014 0.141 10.077
C3 #4 C4 #5 3 2 1 1.491 1.468 0.023 0.167 4.565
C3 #4 N9 #13 3 40 0 1.378 1.370 0.008 0.031 6.110
C4 #5 C5 #6 2 2 0 1.346 1.333 0.013 0.121 9.505
C4 #5 C10 #14 2 4 1 1.416 1.415 0.001 0.000 5.657
C5 #6 N6 #7 2 9 1 1.384 1.360 0.024 0.257 6.385
C5 #6 H8 #16 2 5 0 1.090 1.083 0.007 0.018 5.170
N6 #7 C6 #8 9 3 0 1.311 1.290 0.021 0.309 10.077
C6 #8 C7 #9 3 2 1 1.493 1.468 0.025 0.197 4.565
C6 #8 N9 #13 3 40 0 1.390 1.370 0.020 0.173 6.110
C7 #9 C8 #10 2 2 0 1.342 1.333 0.009 0.055 9.505
C7 #9 H6 #17 2 5 0 1.081 1.083 -0.002 0.001 5.170
C8 #10 C9 #11 2 2 1 1.452 1.430 0.022 0.176 5.310
C8 #10 H5 #18 2 5 0 1.086 1.083 0.003 0.003 5.170
C9 #11 C91 #12 2 2 0 1.350 1.333 0.017 0.189 9.505
C9 #11 H4 #19 2 5 0 1.086 1.083 0.003 0.003 5.170
C91 #12 N9 #13 2 40 0 1.390 1.370 0.020 0.164 6.110
C10 #14 N11 #15 4 42 0 1.161 1.160 0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 2.2133
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C91 3 9 2 1 115.490 109.856 5.634 0.830 1.242
N1 C2 #2 N3 9 3 9 1 126.441 120.094 6.347 0.945 1.119
N1 C2 #2 H2 9 3 5 0 117.802 119.491 -1.689 0.039 0.623
N3 C2 #2 H2 9 3 5 1 115.756 117.168 -1.412 0.028 0.638
C2 N3 #3 C3 3 9 3 1 116.569 111.488 5.081 0.657 1.204
N3 C3 #4 C4 9 3 2 1 120.554 122.253 -1.699 0.053 0.831
N3 C3 #4 N9 9 3 40 0 122.918 128.078 -5.160 0.510 0.844
C4 C3 #4 N9 2 3 40 1 116.528 123.437 -6.909 0.998 0.910
C3 C4 #5 C5 3 2 2 1 115.189 111.297 3.892 0.176 0.545
C3 C4 #5 C10 3 2 4 2 122.037 119.739 2.298 0.100 0.878
C5 C4 #5 C10 2 2 4 1 122.774 121.053 1.721 0.058 0.902
C4 C5 #6 N6 2 2 9 1 127.147 123.536 3.611 0.267 0.960
C4 C5 #6 H8 2 2 5 0 119.213 121.004 -1.791 0.038 0.535
N6 C5 #6 H8 9 2 5 1 113.640 117.000 -3.360 0.163 0.643
C5 N6 #7 C6 2 9 3 1 116.541 109.856 6.685 1.160 1.242
N6 C6 #8 C7 9 3 2 1 117.812 122.253 -4.441 0.371 0.831
N6 C6 #8 N9 9 3 40 0 122.620 128.078 -5.458 0.572 0.844
C7 C6 #8 N9 2 3 40 1 119.569 123.437 -3.868 0.307 0.910
C6 C7 #9 C8 3 2 2 1 116.662 111.297 5.365 0.331 0.545
C6 C7 #9 H6 3 2 5 1 119.043 117.291 1.752 0.032 0.487
C8 C7 #9 H6 2 2 5 0 124.295 121.004 3.291 0.124 0.535
C7 C8 #10 C9 2 2 2 1 121.768 121.550 0.218 0.001 0.747
C7 C8 #10 H5 2 2 5 0 120.628 121.004 -0.376 0.002 0.535
C9 C8 #10 H5 2 2 5 1 117.604 118.442 -0.838 0.007 0.463
C8 C9 #11 C91 2 2 2 1 121.127 121.550 -0.423 0.003 0.747
C8 C9 #11 H4 2 2 5 1 118.227 118.442 -0.215 0.000 0.463
C91 C9 #11 H4 2 2 5 0 120.646 121.004 -0.358 0.002 0.535
N1 C91 #12 C9 9 2 2 1 118.569 123.536 -4.967 0.537 0.960
N1 C91 #12 N9 9 2 40 1 122.101 130.521 -8.420 1.517 0.922
C9 C91 #12 N9 2 2 40 0 119.330 126.830 -7.500 1.003 0.773
C3 N9 #13 C6 3 40 3 0 121.975 128.240 -6.265 0.793 0.883
C3 N9 #13 C91 3 40 2 0 116.481 121.660 -5.179 0.598 0.981
C6 N9 #13 C91 3 40 2 0 121.544 121.660 -0.116 0.000 0.981
C4 C10 #14 N11 2 4 42 1 177.686 180.000 -2.314 0.056 0.474
TOTAL ANGLE STRAIN ENERGY = 12.2794
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C91 3 9 2 1 115.490 5.634 0.009 0.039 0.300
C91 N1 #1 C2 2 9 3 1 115.490 5.634 0.013 0.053 0.300
N1 C2 #2 N3 9 3 9 1 126.441 6.347 0.009 0.044 0.300
N3 C2 #2 N1 9 3 9 1 126.441 6.347 0.013 0.062 0.300
N1 C2 #2 H2 9 3 5 0 117.802 -1.689 0.009 -0.026 0.669
H2 C2 #2 N1 5 3 9 0 117.802 -1.689 0.003 0.000 0.037
N3 C2 #2 H2 9 3 5 2 115.756 -1.412 0.013 -0.014 0.300
H2 C2 #2 N3 5 3 9 2 115.756 -1.412 0.003 -0.001 0.100
C2 N3 #3 C3 3 9 3 1 116.569 5.081 0.013 0.050 0.300
C3 N3 #3 C2 3 9 3 1 116.569 5.081 0.014 0.054 0.300
N3 C3 #4 C4 9 3 2 1 120.554 -1.699 0.014 -0.037 0.610
C4 C3 #4 N3 2 3 9 1 120.554 -1.699 0.023 -0.022 0.227
N3 C3 #4 N9 9 3 40 0 122.918 -5.160 0.014 -0.125 0.680
N9 C3 #4 N3 40 3 9 0 122.918 -5.160 0.008 -0.029 0.260
C4 C3 #4 N9 2 3 40 1 116.528 -6.909 0.023 -0.120 0.300
N9 C3 #4 C4 40 3 2 1 116.528 -6.909 0.008 -0.044 0.300
C3 C4 #5 C5 3 2 2 2 115.189 3.892 0.023 0.025 0.112
C5 C4 #5 C3 2 2 3 2 115.189 3.892 0.013 0.020 0.155
C3 C4 #5 C10 3 2 4 3 122.037 2.298 0.023 0.040 0.300
C10 C4 #5 C3 4 2 3 3 122.037 2.298 0.001 0.001 0.300
C5 C4 #5 C10 2 2 4 2 122.774 1.721 0.013 0.017 0.300
C10 C4 #5 C5 4 2 2 2 122.774 1.721 0.001 0.001 0.300
C4 C5 #6 N6 2 2 9 2 127.147 3.611 0.013 0.037 0.300
N6 C5 #6 C4 9 2 2 2 127.147 3.611 0.024 0.066 0.300
C4 C5 #6 H8 2 2 5 0 119.213 -1.791 0.013 -0.013 0.207
H8 C5 #6 C4 5 2 2 0 119.213 -1.791 0.007 -0.005 0.157
N6 C5 #6 H8 9 2 5 2 113.640 -3.360 0.024 -0.061 0.300
H8 C5 #6 N6 5 2 9 2 113.640 -3.360 0.007 -0.006 0.100
C5 N6 #7 C6 2 9 3 1 116.541 6.685 0.024 0.122 0.300
C6 N6 #7 C5 3 9 2 1 116.541 6.685 0.021 0.106 0.300
N6 C6 #8 C7 9 3 2 1 117.812 -4.441 0.021 -0.143 0.610
C7 C6 #8 N6 2 3 9 1 117.812 -4.441 0.025 -0.064 0.227
N6 C6 #8 N9 9 3 40 0 122.620 -5.458 0.021 -0.196 0.680
N9 C6 #8 N6 40 3 9 0 122.620 -5.458 0.020 -0.072 0.260
C7 C6 #8 N9 2 3 40 1 119.569 -3.868 0.025 -0.073 0.300
N9 C6 #8 C7 40 3 2 1 119.569 -3.868 0.020 -0.059 0.300
C6 C7 #9 C8 3 2 2 2 116.662 5.365 0.025 0.038 0.112
C8 C7 #9 C6 2 2 3 2 116.662 5.365 0.009 0.019 0.155
C6 C7 #9 H6 3 2 5 1 119.043 1.752 0.025 0.029 0.264
H6 C7 #9 C6 5 2 3 1 119.043 1.752 -0.002 -0.001 0.156
C8 C7 #9 H6 2 2 5 0 124.295 3.291 0.009 0.015 0.207
H6 C7 #9 C8 5 2 2 0 124.295 3.291 -0.002 -0.002 0.157
C7 C8 #10 C9 2 2 2 1 121.768 0.218 0.009 0.001 0.219
C9 C8 #10 C7 2 2 2 1 121.768 0.218 0.022 0.003 0.250
C7 C8 #10 H5 2 2 5 0 120.628 -0.376 0.009 -0.002 0.207
H5 C8 #10 C7 5 2 2 0 120.628 -0.376 0.003 0.000 0.157
C9 C8 #10 H5 2 2 5 1 117.604 -0.838 0.022 -0.012 0.267
H5 C8 #10 C9 5 2 2 1 117.604 -0.838 0.003 -0.001 0.159
C8 C9 #11 C91 2 2 2 1 121.127 -0.423 0.022 -0.006 0.250
C91 C9 #11 C8 2 2 2 1 121.127 -0.423 0.017 -0.004 0.219
C8 C9 #11 H4 2 2 5 1 118.227 -0.215 0.022 -0.003 0.267
H4 C9 #11 C8 5 2 2 1 118.227 -0.215 0.003 0.000 0.159
C91 C9 #11 H4 2 2 5 0 120.646 -0.358 0.017 -0.003 0.207
H4 C9 #11 C91 5 2 2 0 120.646 -0.358 0.003 0.000 0.157
N1 C91 #12 C9 9 2 2 2 118.569 -4.967 0.013 -0.047 0.300
C9 C91 #12 N1 2 2 9 2 118.569 -4.967 0.017 -0.063 0.300
N1 C91 #12 N9 9 2 40 1 122.101 -8.420 0.013 -0.080 0.300
N9 C91 #12 N1 40 2 9 1 122.101 -8.420 0.020 -0.125 0.300
C9 C91 #12 N9 2 2 40 0 119.330 -7.500 0.017 -0.092 0.289
N9 C91 #12 C9 40 2 2 0 119.330 -7.500 0.020 -0.145 0.390
C3 N9 #13 C6 3 40 3 0 121.975 -6.265 0.008 -0.040 0.300
C6 N9 #13 C3 3 40 3 0 121.975 -6.265 0.020 -0.095 0.300
C3 N9 #13 C91 3 40 2 0 116.481 -5.179 0.008 -0.033 0.300
C91 N9 #13 C3 2 40 3 0 116.481 -5.179 0.020 -0.077 0.300
C6 N9 #13 C91 3 40 2 0 121.544 -0.116 0.020 -0.002 0.300
C91 N9 #13 C6 2 40 3 0 121.544 -0.116 0.020 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.1036
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 N3 H2 #20 9 3 9 5 0.000 0.000 0.130
N1 C2 H2 N3 #3 9 3 5 9 0.000 0.000 0.130
N3 C2 H2 N1 #1 9 3 5 9 0.000 0.000 0.130
N3 C3 C4 N9 #13 9 3 2 40 0.000 0.000 0.130
N3 C3 N9 C4 #5 9 3 40 2 0.000 0.000 0.130
C4 C3 N9 N3 #3 2 3 40 9 0.000 0.000 0.130
C3 C4 C5 C10 #14 3 2 2 4 0.000 0.000 0.020
C3 C4 C10 C5 #6 3 2 4 2 0.000 0.000 0.020
C5 C4 C10 C3 #4 2 2 4 3 0.000 0.000 0.020
C4 C5 N6 H8 #16 2 2 9 5 0.000 0.000 0.020
C4 C5 H8 N6 #7 2 2 5 9 0.000 0.000 0.020
N6 C5 H8 C4 #5 9 2 5 2 0.000 0.000 0.020
N6 C6 C7 N9 #13 9 3 2 40 0.000 0.000 0.130
N6 C6 N9 C7 #9 9 3 40 2 0.000 0.000 0.130
C7 C6 N9 N6 #7 2 3 40 9 0.000 0.000 0.130
C6 C7 C8 H6 #17 3 2 2 5 0.000 0.000 0.012
C6 C7 H6 C8 #10 3 2 5 2 0.000 0.000 0.012
C8 C7 H6 C6 #8 2 2 5 3 0.000 0.000 0.012
C7 C8 C9 H5 #18 2 2 2 5 0.000 0.000 0.013
C7 C8 H5 C9 #11 2 2 5 2 0.000 0.000 0.013
C9 C8 H5 C7 #9 2 2 5 2 0.000 0.000 0.013
C8 C9 C91 H4 #19 2 2 2 5 0.000 0.000 0.013
C8 C9 H4 C91 #12 2 2 5 2 0.000 0.000 0.013
C91 C9 H4 C8 #10 2 2 5 2 0.000 0.000 0.013
N1 C91 C9 N9 #13 9 2 2 40 0.000 0.000 0.020
N1 C91 N9 C9 #11 9 2 40 2 0.000 0.000 0.020
C9 C91 N9 N1 #1 2 2 40 9 0.000 0.000 0.020
C3 N9 C6 C91 #12 3 40 3 2 0.000 0.000 -0.005
C3 N9 C91 C6 #8 3 40 2 3 0.000 0.000 -0.005
C6 N9 C91 C3 #4 3 40 2 3 0.000 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C3 9 3 9 3 1 -0.001 0.000 0.000 1.800 0.000
N1 C91 #12 C9 #11 C8 9 2 2 2 0 -179.998 0.000 0.000 12.000 0.000
N1 C91 #12 C9 #11 H4 9 2 2 5 0 0.005 0.000 0.000 12.000 0.000
N1 C91 #12 N9 #13 C3 9 2 40 3 2 -0.005 0.000 0.000 3.600 0.000
N1 C91 #12 N9 #13 C6 9 2 40 3 2 179.999 0.000 0.000 3.600 0.000
C2 N1 #1 C91 #12 C9 3 9 2 2 1 179.998 0.000 0.000 1.800 0.000
C2 N1 #1 C91 #12 N9 3 9 2 40 1 0.003 0.000 0.000 1.800 0.000
C2 N3 #3 C3 #4 C4 3 9 3 2 0 179.998 0.000 0.000 16.000 0.000
C2 N3 #3 C3 #4 N9 3 9 3 40 0 -0.002 0.000 0.000 16.000 0.000
N3 C2 #2 N1 #1 C91 9 3 9 2 0 0.000 0.000 0.000 16.000 0.000
N3 C3 #4 C4 #5 C5 9 3 2 2 1 180.000 0.000 0.296 1.514 0.481
N3 C3 #4 C4 #5 C10 9 3 2 4 1 0.002 0.000 0.000 2.500 0.000
N3 C3 #4 N9 #13 C6 9 3 40 3 0 -179.999 0.000 0.000 3.900 0.000
N3 C3 #4 N9 #13 C91 9 3 40 2 0 0.004 0.000 0.000 3.900 0.000
C3 N3 #3 C2 #2 H2 3 9 3 5 1 -179.997 0.000 0.000 1.800 0.000
C3 C4 #5 C5 #6 N6 3 2 2 9 0 0.000 0.000 0.000 12.000 0.000
C3 C4 #5 C5 #6 H8 3 2 2 5 0 -179.994 0.000 0.000 12.000 0.000
C3 N9 #13 C6 #8 N6 3 40 3 9 0 -0.002 0.000 0.000 3.900 0.000
C3 N9 #13 C6 #8 C7 3 40 3 2 2 -179.998 0.000 0.000 3.600 0.000
C3 N9 #13 C91 #12 C9 3 40 2 2 0 -180.000 0.000 0.000 3.700 0.000
C4 C3 #4 N9 #13 C6 2 3 40 3 2 0.001 0.000 0.000 3.600 0.000
C4 C3 #4 N9 #13 C91 2 3 40 2 2 -179.996 0.000 0.000 3.600 0.000
C4 C5 #6 N6 #7 C6 2 2 9 3 1 -0.001 0.000 0.000 1.800 0.000
C5 C4 #5 C3 #4 N9 2 2 3 40 1 0.000 0.000 0.000 2.500 0.000
C5 N6 #7 C6 #8 C7 2 9 3 2 0 179.998 0.000 0.000 16.000 0.000
C5 N6 #7 C6 #8 N9 2 9 3 40 0 0.002 0.000 0.000 16.000 0.000
N6 C5 #6 C4 #5 C10 9 2 2 4 0 179.999 0.000 0.000 12.000 0.000
N6 C6 #8 C7 #9 C8 9 3 2 2 1 -179.998 0.000 0.296 1.514 0.481
N6 C6 #8 C7 #9 H6 9 3 2 5 1 0.004 -0.760 -0.290 1.519 -0.470
N6 C6 #8 N9 #13 C91 9 3 40 2 0 179.995 0.000 0.000 3.900 0.000
C6 N6 #7 C5 #6 H8 3 9 2 5 1 179.993 0.000 0.000 1.800 0.000
C6 C7 #9 C8 #10 C9 3 2 2 2 0 0.003 0.000 0.000 12.000 0.000
C6 C7 #9 C8 #10 H5 3 2 2 5 0 180.000 0.000 0.000 12.000 0.000
C6 N9 #13 C91 #12 C9 3 40 2 2 0 0.004 0.000 0.000 3.700 0.000
C7 C6 #8 N9 #13 C91 2 3 40 2 2 -0.001 0.000 0.000 3.600 0.000
C7 C8 #10 C9 #11 C91 2 2 2 2 1 0.000 0.971 0.094 1.621 0.877
C7 C8 #10 C9 #11 H4 2 2 2 5 1 179.997 0.000 0.317 1.421 -0.870
C8 C7 #9 C6 #8 N9 2 2 3 40 1 -0.002 0.000 0.000 2.500 0.000
C8 C9 #11 C91 #12 N9 2 2 2 40 0 -0.003 0.000 0.000 12.000 0.000
C9 C8 #10 C7 #9 H6 2 2 2 5 0 -180.000 0.000 0.000 12.000 0.000
C91 N1 #1 C2 #2 H2 2 9 3 5 0 179.996 0.000 0.000 16.000 0.000
C91 C9 #11 C8 #10 H5 2 2 2 5 1 -179.997 0.000 0.317 1.421 -0.870
N9 C3 #4 C4 #5 C10 40 3 2 4 1 -179.998 0.000 0.000 2.500 0.000
N9 C6 #8 C7 #9 H6 40 3 2 5 1 -180.000 0.000 0.000 2.500 0.000
N9 C91 #12 C9 #11 H4 40 2 2 5 0 -180.000 0.000 0.000 12.000 0.000
C10 C4 #5 C5 #6 H8 4 2 2 5 0 0.004 0.000 0.000 12.000 0.000
H6 C7 #9 C8 #10 H5 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000
H5 C8 #10 C9 #11 H4 5 2 2 5 1 0.000 -0.406 -0.406 1.767 0.000
TOTAL TORSION STRAIN ENERGY = -0.1950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-52.129 29.127 53.941 -24.813 -81.256 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.735 2.342 3.690 -1.348 -26.970 3.892 0.069
C4 #5 N1 #1 4.225 -0.061 0.034 -0.095 -3.830 4.015 0.066
C4 #5 C2 #2 3.674 -0.013 0.258 -0.271 3.191 4.095 0.067
C5 #6 C2 #2 4.675 -0.044 0.012 -0.056 0.887 4.095 0.067
C5 #6 N3 #3 3.594 -0.010 0.263 -0.273 -0.949 4.015 0.066
N6 #7 N3 #3 4.132 -0.058 0.023 -0.082 32.596 3.789 0.072
N6 #7 C3 #4 2.828 1.599 2.688 -1.089 -26.099 3.892 0.069
C6 #8 N1 #1 3.690 -0.060 0.136 -0.196 -20.084 3.892 0.069
C6 #8 C2 #2 4.060 -0.067 0.053 -0.120 23.578 3.984 0.068
C6 #8 N3 #3 3.625 -0.051 0.169 -0.219 -21.751 3.892 0.069
C6 #8 C4 #5 2.785 3.201 4.810 -1.609 3.387 4.095 0.067
C7 #9 N1 #1 4.228 -0.061 0.034 -0.095 6.537 4.015 0.066
C7 #9 C3 #4 3.775 -0.042 0.186 -0.227 -4.287 4.095 0.067
C7 #9 C4 #5 4.278 -0.067 0.052 -0.119 -0.826 4.193 0.068
C7 #9 C5 #6 3.667 0.031 0.356 -0.325 -0.191 4.193 0.068
C8 #10 N1 #1 3.687 -0.038 0.193 -0.231 6.208 4.015 0.066
C8 #10 C2 #2 4.700 -0.043 0.011 -0.054 -6.302 4.095 0.067
C8 #10 C3 #4 4.159 -0.066 0.055 -0.121 -5.747 4.095 0.067
C8 #10 C5 #6 4.707 -0.048 0.015 -0.063 -0.220 4.193 0.068
C8 #10 N6 #7 3.591 -0.008 0.267 -0.275 6.372 4.015 0.066
C9 #11 C2 #2 3.493 0.093 0.470 -0.376 -6.337 4.095 0.067
C9 #11 N3 #3 4.061 -0.066 0.057 -0.123 8.009 4.015 0.066
C9 #11 C3 #4 3.594 0.023 0.336 -0.313 -4.978 4.095 0.067
C9 #11 C4 #5 4.806 -0.044 0.011 -0.055 -0.814 4.193 0.068
C9 #11 N6 #7 4.089 -0.065 0.052 -0.118 7.473 4.015 0.066
C9 #11 C6 #8 2.778 3.280 4.914 -1.634 -6.414 4.095 0.067
C91 #12 N3 #3 2.711 3.414 5.084 -1.670 -16.159 4.015 0.066
C91 #12 C4 #5 3.707 0.010 0.312 -0.302 1.426 4.193 0.068
C91 #12 C5 #6 4.070 -0.066 0.099 -0.165 0.459 4.193 0.068
C91 #12 N6 #7 3.635 -0.024 0.230 -0.254 -11.374 4.015 0.066
C91 #12 C7 #9 2.856 3.190 4.803 -1.613 -3.149 4.193 0.068
N9 #13 C2 #2 2.670 3.437 5.144 -1.707 -11.005 3.938 0.070
N9 #13 C5 #6 2.680 4.303 6.260 -1.957 -0.383 4.055 0.068
N9 #13 C8 #10 2.781 2.977 4.523 -1.546 2.639 4.055 0.068
C10 #14 C2 #2 4.282 -0.062 0.035 -0.097 22.671 4.073 0.067
C10 #14 N3 #3 2.906 1.512 2.555 -1.042 -27.406 3.991 0.067
C10 #14 N6 #7 3.736 -0.052 0.154 -0.206 -20.105 3.991 0.067
C10 #14 C6 #8 4.200 -0.065 0.045 -0.110 18.673 4.073 0.067
C10 #14 N9 #13 3.753 -0.050 0.168 -0.218 -6.445 4.032 0.068
N11 #15 N3 #3 3.707 -0.069 0.113 -0.181 32.544 3.841 0.072
N11 #15 C3 #4 3.613 -0.039 0.205 -0.245 -18.395 3.938 0.070
N11 #15 C5 #6 3.478 0.079 0.447 -0.369 -0.826 4.055 0.068
H8 #16 C3 #4 3.407 -0.022 0.062 -0.083 5.247 3.633 0.027
H8 #16 C6 #8 3.242 -0.002 0.113 -0.115 5.511 3.633 0.027
H8 #16 N9 #13 3.768 -0.027 0.014 -0.041 -2.610 3.563 0.030
H8 #16 C10 #14 2.656 0.812 1.288 -0.477 6.795 3.763 0.025
H8 #16 N11 #15 3.463 -0.029 0.043 -0.072 -7.900 3.563 0.030
H6 #17 C5 #6 4.018 -0.022 0.012 -0.034 0.257 3.793 0.025
H6 #17 N6 #7 2.638 0.434 0.815 -0.381 -8.629 3.489 0.031
H6 #17 C9 #11 3.450 -0.011 0.080 -0.091 -1.601 3.793 0.025
H6 #17 C91 #12 3.937 -0.023 0.015 -0.039 3.386 3.793 0.025
H6 #17 N9 #13 3.457 -0.029 0.044 -0.072 -2.130 3.563 0.030
H5 #18 C6 #8 3.425 -0.023 0.058 -0.081 5.221 3.633 0.027
H5 #18 C91 #12 3.395 -0.003 0.098 -0.101 2.939 3.793 0.025
H5 #18 N9 #13 3.865 -0.025 0.010 -0.035 -2.544 3.563 0.030
H5 #18 H6 #17 2.505 0.042 0.173 -0.131 2.193 2.970 0.022
H4 #19 N1 #1 2.574 0.599 1.045 -0.446 -8.841 3.489 0.031
H4 #19 C2 #2 3.862 -0.024 0.012 -0.037 7.652 3.633 0.027
H4 #19 C6 #8 3.864 -0.024 0.012 -0.037 6.180 3.633 0.027
H4 #19 C7 #9 3.397 -0.004 0.097 -0.101 -1.470 3.793 0.025
H4 #19 N9 #13 3.359 -0.025 0.063 -0.087 -2.192 3.563 0.030
H4 #19 H5 #18 2.469 0.060 0.204 -0.143 2.225 2.970 0.022
H2 #20 C3 #4 3.259 -0.005 0.106 -0.111 2.193 3.633 0.027
H2 #20 C91 #12 3.269 0.024 0.153 -0.129 1.220 3.793 0.025
H2 #20 N9 #13 3.773 -0.027 0.014 -0.041 -1.042 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CILBII
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 18
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 O1 #8 6
O2 #9 6 O21 #10 32 O22 #11 32 O3 #12 6
O31 #13 32 O32 #14 32 O4 #15 6 O41 #16 32
O42 #17 32 O5 #18 6 O6 #19 6 O61 #20 32
O62 #21 32 N2 #22 45 N3 #23 45 N4 #24 45
N6 #25 45 H1 #26 5 H2 #27 5 H3 #28 5
H4 #29 5 H5 #30 5 H61 #31 5 H62 #32 5
H71 #33 5 H72 #34 5 H73 #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR O1 #8 OR
O2 #9 ONO2 O21 #10 O2NO O22 #11 O2NO O3 #12 ONO2
O31 #13 O2NO O32 #14 O2NO O4 #15 ONO2 O41 #16 O2NO
O42 #17 O2NO O5 #18 OR O6 #19 ONO2 O61 #20 O2NO
O62 #21 O2NO N2 #22 NO3 N3 #23 NO3 N4 #24 NO3
N6 #25 NO3 H1 #26 HC H2 #27 HC H3 #28 HC
H4 #29 HC H5 #30 HC H61 #31 HC H62 #32 HC
H71 #33 HC H72 #34 HC H73 #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.280
C5 #5 0.280 C6 #6 0.280 C7 #7 0.280 O1 #8 -0.560
O2 #9 -0.271 O21 #10 -0.520 O22 #11 -0.520 O3 #12 -0.271
O31 #13 -0.520 O32 #14 -0.520 O4 #15 -0.271 O41 #16 -0.520
O42 #17 -0.520 O5 #18 -0.560 O6 #19 -0.271 O61 #20 -0.520
O62 #21 -0.520 N2 #22 1.031 N3 #23 1.031 N4 #24 1.031
N6 #25 1.031 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000
H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000
H71 #33 0.000 H72 #34 0.000 H73 #35 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 O21 #10 0.000 O22 #11 0.000 O3 #12 0.000
O31 #13 0.000 O32 #14 0.000 O4 #15 0.000 O41 #16 0.000
O42 #17 0.000 O5 #18 0.000 O6 #19 0.000 O61 #20 0.000
O62 #21 0.000 N2 #22 0.000 N3 #23 0.000 N4 #24 0.000
N6 #25 0.000 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000
H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000
H71 #33 0.000 H72 #34 0.000 H73 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -46.87953
Bond Stretching 2.26502
Angle Bending 19.08689
Out-of-Plane Bending 0.18050
Stretch-Bend 1.07471
Bond Torsion
Rotatable Bonds 4.15349
Ring Bonds 11.50654
Total Torsion 15.66002
Nonbonded
vdW Repulsion 86.84667
vdW Attraction -47.64925
Net vdW 39.19742
Electrostatic -124.34409
RMS gradient = 1.99E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.540 1.508 0.032 0.287 4.258
C1 #1 O1 #8 1 6 0 1.424 1.418 0.006 0.015 5.047
C1 #1 O5 #18 1 6 0 1.425 1.418 0.007 0.015 5.047
C1 #1 H1 #26 1 5 0 1.099 1.093 0.006 0.010 4.766
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.273 4.258
C2 #2 O2 #9 1 6 0 1.431 1.418 0.013 0.062 5.047
C2 #2 H2 #27 1 5 0 1.097 1.093 0.004 0.006 4.766
C3 #3 C4 #4 1 1 0 1.546 1.508 0.038 0.412 4.258
C3 #3 O3 #12 1 6 0 1.438 1.418 0.020 0.143 5.047
C3 #3 H3 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 C5 #5 1 1 0 1.537 1.508 0.029 0.248 4.258
C4 #4 O4 #15 1 6 0 1.432 1.418 0.014 0.069 5.047
C4 #4 H4 #29 1 5 0 1.098 1.093 0.005 0.008 4.766
C5 #5 C6 #6 1 1 0 1.537 1.508 0.029 0.243 4.258
C5 #5 O5 #18 1 6 0 1.433 1.418 0.015 0.075 5.047
C5 #5 H5 #30 1 5 0 1.099 1.093 0.006 0.011 4.766
C6 #6 O6 #19 1 6 0 1.430 1.418 0.012 0.053 5.047
C6 #6 H61 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #32 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 O1 #8 1 6 0 1.422 1.418 0.004 0.006 5.047
C7 #7 H71 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #7 H72 #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #7 H73 #35 1 5 0 1.094 1.093 0.001 0.000 4.766
O2 #9 N2 #22 6 45 0 1.417 1.404 0.013 0.055 4.321
O21 #10 N2 #22 32 45 0 1.228 1.233 -0.005 0.014 9.420
O22 #11 N2 #22 32 45 0 1.230 1.233 -0.003 0.008 9.420
O3 #12 N3 #23 6 45 0 1.418 1.404 0.014 0.058 4.321
O31 #13 N3 #23 32 45 0 1.229 1.233 -0.004 0.009 9.420
O32 #14 N3 #23 32 45 0 1.227 1.233 -0.006 0.025 9.420
O4 #15 N4 #24 6 45 0 1.417 1.404 0.013 0.054 4.321
O41 #16 N4 #24 32 45 0 1.229 1.233 -0.004 0.011 9.420
O42 #17 N4 #24 32 45 0 1.227 1.233 -0.006 0.029 9.420
O6 #19 N6 #25 6 45 0 1.415 1.404 0.011 0.035 4.321
O61 #20 N6 #25 32 45 0 1.229 1.233 -0.004 0.012 9.420
O62 #21 N6 #25 32 45 0 1.231 1.233 -0.002 0.002 9.420
TOTAL BOND STRAIN ENERGY = 2.2650
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 1 6 0 107.989 108.133 -0.144 0.000 0.992
C2 C1 #1 O5 1 1 6 0 110.002 108.133 1.869 0.075 0.992
C2 C1 #1 H1 1 1 5 0 110.227 110.549 -0.322 0.001 0.636
O1 C1 #1 O5 6 1 6 0 109.936 111.368 -1.432 0.052 1.156
O1 C1 #1 H1 6 1 5 0 108.423 108.577 -0.154 0.000 0.781
O5 C1 #1 H1 6 1 5 0 110.219 108.577 1.642 0.046 0.781
C1 C2 #2 C3 1 1 1 0 109.253 109.608 -0.355 0.002 0.851
C1 C2 #2 O2 1 1 6 0 108.598 108.133 0.465 0.005 0.992
C1 C2 #2 H2 1 1 5 0 110.456 110.549 -0.093 0.000 0.636
C3 C2 #2 O2 1 1 6 0 108.244 108.133 0.111 0.000 0.992
C3 C2 #2 H2 1 1 5 0 107.080 110.549 -3.469 0.172 0.636
O2 C2 #2 H2 6 1 5 0 113.126 108.577 4.549 0.343 0.781
C2 C3 #3 C4 1 1 1 0 111.041 109.608 1.433 0.038 0.851
C2 C3 #3 O3 1 1 6 0 109.164 108.133 1.031 0.023 0.992
C2 C3 #3 H3 1 1 5 0 110.718 110.549 0.169 0.000 0.636
C4 C3 #3 O3 1 1 6 0 106.339 108.133 -1.794 0.071 0.992
C4 C3 #3 H3 1 1 5 0 107.432 110.549 -3.117 0.138 0.636
O3 C3 #3 H3 6 1 5 0 112.066 108.577 3.489 0.203 0.781
C3 C4 #4 C5 1 1 1 0 109.020 109.608 -0.588 0.006 0.851
C3 C4 #4 O4 1 1 6 0 106.370 108.133 -1.763 0.068 0.992
C3 C4 #4 H4 1 1 5 0 106.571 110.549 -3.978 0.227 0.636
C5 C4 #4 O4 1 1 6 0 110.208 108.133 2.075 0.092 0.992
C5 C4 #4 H4 1 1 5 0 110.438 110.549 -0.111 0.000 0.636
O4 C4 #4 H4 6 1 5 0 113.990 108.577 5.413 0.483 0.781
C4 C5 #5 C6 1 1 1 0 112.999 109.608 3.391 0.209 0.851
C4 C5 #5 O5 1 1 6 0 109.309 108.133 1.176 0.030 0.992
C4 C5 #5 H5 1 1 5 0 110.644 110.549 0.095 0.000 0.636
C6 C5 #5 O5 1 1 6 0 107.357 108.133 -0.776 0.013 0.992
C6 C5 #5 H5 1 1 5 0 107.836 110.549 -2.713 0.105 0.636
O5 C5 #5 H5 6 1 5 0 108.553 108.577 -0.024 0.000 0.781
C5 C6 #6 O6 1 1 6 0 107.552 108.133 -0.581 0.007 0.992
C5 C6 #6 H61 1 1 5 0 110.129 110.549 -0.420 0.002 0.636
C5 C6 #6 H62 1 1 5 0 109.406 110.549 -1.143 0.018 0.636
O6 C6 #6 H61 6 1 5 0 109.074 108.577 0.497 0.004 0.781
O6 C6 #6 H62 6 1 5 0 109.776 108.577 1.199 0.024 0.781
H61 C6 #6 H62 5 1 5 0 110.842 108.836 2.006 0.045 0.516
O1 C7 #7 H71 6 1 5 0 108.197 108.577 -0.380 0.002 0.781
O1 C7 #7 H72 6 1 5 0 110.580 108.577 2.003 0.068 0.781
O1 C7 #7 H73 6 1 5 0 110.853 108.577 2.276 0.087 0.781
H71 C7 #7 H72 5 1 5 0 108.519 108.836 -0.317 0.001 0.516
H71 C7 #7 H73 5 1 5 0 108.396 108.836 -0.440 0.002 0.516
H72 C7 #7 H73 5 1 5 0 110.215 108.836 1.379 0.021 0.516
C1 O1 #8 C7 1 6 1 0 112.638 106.926 5.712 0.822 1.197
C2 O2 #9 N2 1 6 45 0 114.289 105.875 8.414 2.399 1.642
C3 O3 #12 N3 1 6 45 0 114.817 105.875 8.942 2.698 1.642
C4 O4 #15 N4 1 6 45 0 114.690 105.875 8.815 2.625 1.642
C1 O5 #18 C5 1 6 1 0 113.337 106.926 6.411 1.030 1.197
C6 O6 #19 N6 1 6 45 0 112.597 105.875 6.722 1.550 1.642
O2 N2 #22 O21 6 45 32 0 112.401 111.682 0.719 0.020 1.787
O2 N2 #22 O22 6 45 32 0 117.413 111.682 5.731 1.235 1.787
O21 N2 #22 O22 32 45 32 0 130.075 128.036 2.039 0.132 1.467
O3 N3 #23 O31 6 45 32 0 117.207 111.682 5.525 1.150 1.787
O3 N3 #23 O32 6 45 32 0 112.521 111.682 0.839 0.027 1.787
O31 N3 #23 O32 32 45 32 0 130.272 128.036 2.236 0.158 1.467
O4 N4 #24 O41 6 45 32 0 116.933 111.682 5.251 1.041 1.787
O4 N4 #24 O42 6 45 32 0 112.531 111.682 0.849 0.028 1.787
O41 N4 #24 O42 32 45 32 0 130.472 128.036 2.436 0.188 1.467
O6 N6 #25 O61 6 45 32 0 112.709 111.682 1.027 0.041 1.787
O6 N6 #25 O62 6 45 32 0 117.104 111.682 5.422 1.108 1.787
O61 N6 #25 O62 32 45 32 0 130.176 128.036 2.140 0.145 1.467
TOTAL ANGLE STRAIN ENERGY = 19.0869
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 1 6 0 107.989 -0.144 0.032 -0.002 0.173
O1 C1 #1 C2 6 1 1 0 107.989 -0.144 0.006 -0.001 0.417
C2 C1 #1 O5 1 1 6 0 110.002 1.869 0.032 0.026 0.173
O5 C1 #1 C2 6 1 1 0 110.002 1.869 0.007 0.013 0.417
C2 C1 #1 H1 1 1 5 0 110.227 -0.322 0.032 -0.006 0.227
H1 C1 #1 C2 5 1 1 0 110.227 -0.322 0.006 0.000 0.070
O1 C1 #1 O5 6 1 6 0 109.936 -1.432 0.006 -0.007 0.320
O5 C1 #1 O1 6 1 6 0 109.936 -1.432 0.007 -0.007 0.320
O1 C1 #1 H1 6 1 5 0 108.423 -0.154 0.006 -0.001 0.436
H1 C1 #1 O1 5 1 6 0 108.423 -0.154 0.006 0.000 0.013
O5 C1 #1 H1 6 1 5 0 110.219 1.642 0.007 0.012 0.436
H1 C1 #1 O5 5 1 6 0 110.219 1.642 0.006 0.000 0.013
C1 C2 #2 C3 1 1 1 0 109.253 -0.355 0.032 -0.006 0.206
C3 C2 #2 C1 1 1 1 0 109.253 -0.355 0.031 -0.006 0.206
C1 C2 #2 O2 1 1 6 0 108.598 0.465 0.032 0.006 0.173
O2 C2 #2 C1 6 1 1 0 108.598 0.465 0.013 0.006 0.417
C1 C2 #2 H2 1 1 5 0 110.456 -0.093 0.032 -0.002 0.227
H2 C2 #2 C1 5 1 1 0 110.456 -0.093 0.004 0.000 0.070
C3 C2 #2 O2 1 1 6 0 108.244 0.111 0.031 0.001 0.173
O2 C2 #2 C3 6 1 1 0 108.244 0.111 0.013 0.002 0.417
C3 C2 #2 H2 1 1 5 0 107.080 -3.469 0.031 -0.061 0.227
H2 C2 #2 C3 5 1 1 0 107.080 -3.469 0.004 -0.002 0.070
O2 C2 #2 H2 6 1 5 0 113.126 4.549 0.013 0.066 0.436
H2 C2 #2 O2 5 1 6 0 113.126 4.549 0.004 0.001 0.013
C2 C3 #3 C4 1 1 1 0 111.041 1.433 0.031 0.023 0.206
C4 C3 #3 C2 1 1 1 0 111.041 1.433 0.038 0.028 0.206
C2 C3 #3 O3 1 1 6 0 109.164 1.031 0.031 0.014 0.173
O3 C3 #3 C2 6 1 1 0 109.164 1.031 0.020 0.022 0.417
C2 C3 #3 H3 1 1 5 0 110.718 0.169 0.031 0.003 0.227
H3 C3 #3 C2 5 1 1 0 110.718 0.169 0.005 0.000 0.070
C4 C3 #3 O3 1 1 6 0 106.339 -1.794 0.038 -0.030 0.173
O3 C3 #3 C4 6 1 1 0 106.339 -1.794 0.020 -0.038 0.417
C4 C3 #3 H3 1 1 5 0 107.432 -3.117 0.038 -0.068 0.227
H3 C3 #3 C4 5 1 1 0 107.432 -3.117 0.005 -0.003 0.070
O3 C3 #3 H3 6 1 5 0 112.066 3.489 0.020 0.077 0.436
H3 C3 #3 O3 5 1 6 0 112.066 3.489 0.005 0.001 0.013
C3 C4 #4 C5 1 1 1 0 109.020 -0.588 0.038 -0.012 0.206
C5 C4 #4 C3 1 1 1 0 109.020 -0.588 0.029 -0.009 0.206
C3 C4 #4 O4 1 1 6 0 106.370 -1.763 0.038 -0.029 0.173
O4 C4 #4 C3 6 1 1 0 106.370 -1.763 0.014 -0.026 0.417
C3 C4 #4 H4 1 1 5 0 106.571 -3.978 0.038 -0.086 0.227
H4 C4 #4 C3 5 1 1 0 106.571 -3.978 0.005 -0.003 0.070
C5 C4 #4 O4 1 1 6 0 110.208 2.075 0.029 0.026 0.173
O4 C4 #4 C5 6 1 1 0 110.208 2.075 0.014 0.030 0.417
C5 C4 #4 H4 1 1 5 0 110.438 -0.111 0.029 -0.002 0.227
H4 C4 #4 C5 5 1 1 0 110.438 -0.111 0.005 0.000 0.070
O4 C4 #4 H4 6 1 5 0 113.990 5.413 0.014 0.083 0.436
H4 C4 #4 O4 5 1 6 0 113.990 5.413 0.005 0.001 0.013
C4 C5 #5 C6 1 1 1 0 112.999 3.391 0.029 0.051 0.206
C6 C5 #5 C4 1 1 1 0 112.999 3.391 0.029 0.051 0.206
C4 C5 #5 O5 1 1 6 0 109.309 1.176 0.029 0.015 0.173
O5 C5 #5 C4 6 1 1 0 109.309 1.176 0.015 0.018 0.417
C4 C5 #5 H5 1 1 5 0 110.644 0.095 0.029 0.002 0.227
H5 C5 #5 C4 5 1 1 0 110.644 0.095 0.006 0.000 0.070
C6 C5 #5 O5 1 1 6 0 107.357 -0.776 0.029 -0.010 0.173
O5 C5 #5 C6 6 1 1 0 107.357 -0.776 0.015 -0.012 0.417
C6 C5 #5 H5 1 1 5 0 107.836 -2.713 0.029 -0.045 0.227
H5 C5 #5 C6 5 1 1 0 107.836 -2.713 0.006 -0.003 0.070
O5 C5 #5 H5 6 1 5 0 108.553 -0.024 0.015 0.000 0.436
H5 C5 #5 O5 5 1 6 0 108.553 -0.024 0.006 0.000 0.013
C5 C6 #6 O6 1 1 6 0 107.552 -0.581 0.029 -0.007 0.173
O6 C6 #6 C5 6 1 1 0 107.552 -0.581 0.012 -0.007 0.417
C5 C6 #6 H61 1 1 5 0 110.129 -0.420 0.029 -0.007 0.227
H61 C6 #6 C5 5 1 1 0 110.129 -0.420 0.002 0.000 0.070
C5 C6 #6 H62 1 1 5 0 109.406 -1.143 0.029 -0.019 0.227
H62 C6 #6 C5 5 1 1 0 109.406 -1.143 0.004 -0.001 0.070
O6 C6 #6 H61 6 1 5 0 109.074 0.497 0.012 0.007 0.436
H61 C6 #6 O6 5 1 6 0 109.074 0.497 0.002 0.000 0.013
O6 C6 #6 H62 6 1 5 0 109.776 1.199 0.012 0.016 0.436
H62 C6 #6 O6 5 1 6 0 109.776 1.199 0.004 0.000 0.013
H61 C6 #6 H62 5 1 5 0 110.842 2.006 0.002 0.001 0.115
H62 C6 #6 H61 5 1 5 0 110.842 2.006 0.004 0.002 0.115
O1 C7 #7 H71 6 1 5 0 108.197 -0.380 0.004 -0.002 0.436
H71 C7 #7 O1 5 1 6 0 108.197 -0.380 0.000 0.000 0.013
O1 C7 #7 H72 6 1 5 0 110.580 2.003 0.004 0.009 0.436
H72 C7 #7 O1 5 1 6 0 110.580 2.003 0.001 0.000 0.013
O1 C7 #7 H73 6 1 5 0 110.853 2.276 0.004 0.010 0.436
H73 C7 #7 O1 5 1 6 0 110.853 2.276 0.001 0.000 0.013
H71 C7 #7 H72 5 1 5 0 108.519 -0.317 0.000 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.519 -0.317 0.001 0.000 0.115
H71 C7 #7 H73 5 1 5 0 108.396 -0.440 0.000 0.000 0.115
H73 C7 #7 H71 5 1 5 0 108.396 -0.440 0.001 0.000 0.115
H72 C7 #7 H73 5 1 5 0 110.215 1.379 0.001 0.000 0.115
H73 C7 #7 H72 5 1 5 0 110.215 1.379 0.001 0.000 0.115
C1 O1 #8 C7 1 6 1 0 112.638 5.712 0.006 0.028 0.309
C7 O1 #8 C1 1 6 1 0 112.638 5.712 0.004 0.018 0.309
C2 O2 #9 N2 1 6 45 0 114.289 8.414 0.013 0.084 0.300
N2 O2 #9 C2 45 6 1 0 114.289 8.414 0.013 0.085 0.300
C3 O3 #12 N3 1 6 45 0 114.817 8.942 0.020 0.136 0.300
N3 O3 #12 C3 45 6 1 0 114.817 8.942 0.014 0.093 0.300
C4 O4 #15 N4 1 6 45 0 114.690 8.815 0.014 0.093 0.300
N4 O4 #15 C4 45 6 1 0 114.690 8.815 0.013 0.089 0.300
C1 O5 #18 C5 1 6 1 0 113.337 6.411 0.007 0.032 0.309
C5 O5 #18 C1 1 6 1 0 113.337 6.411 0.015 0.073 0.309
C6 O6 #19 N6 1 6 45 0 112.597 6.722 0.012 0.062 0.300
N6 O6 #19 C6 45 6 1 0 112.597 6.722 0.011 0.054 0.300
O2 N2 #22 O21 6 45 32 0 112.401 0.719 0.013 0.007 0.300
O21 N2 #22 O2 32 45 6 0 112.401 0.719 -0.005 -0.002 0.300
O2 N2 #22 O22 6 45 32 0 117.413 5.731 0.013 0.058 0.300
O22 N2 #22 O2 32 45 6 0 117.413 5.731 -0.003 -0.015 0.300
O21 N2 #22 O22 32 45 32 0 130.075 2.039 -0.005 -0.007 0.300
O22 N2 #22 O21 32 45 32 0 130.075 2.039 -0.003 -0.005 0.300
O3 N3 #23 O31 6 45 32 0 117.207 5.525 0.014 0.058 0.300
O31 N3 #23 O3 32 45 6 0 117.207 5.525 -0.004 -0.015 0.300
O3 N3 #23 O32 6 45 32 0 112.521 0.839 0.014 0.009 0.300
O32 N3 #23 O3 32 45 6 0 112.521 0.839 -0.006 -0.004 0.300
O31 N3 #23 O32 32 45 32 0 130.272 2.236 -0.004 -0.006 0.300
O32 N3 #23 O31 32 45 32 0 130.272 2.236 -0.006 -0.010 0.300
O4 N4 #24 O41 6 45 32 0 116.933 5.251 0.013 0.053 0.300
O41 N4 #24 O4 32 45 6 0 116.933 5.251 -0.004 -0.016 0.300
O4 N4 #24 O42 6 45 32 0 112.531 0.849 0.013 0.009 0.300
O42 N4 #24 O4 32 45 6 0 112.531 0.849 -0.006 -0.004 0.300
O41 N4 #24 O42 32 45 32 0 130.472 2.436 -0.004 -0.007 0.300
O42 N4 #24 O41 32 45 32 0 130.472 2.436 -0.006 -0.012 0.300
O6 N6 #25 O61 6 45 32 0 112.709 1.027 0.011 0.008 0.300
O61 N6 #25 O6 32 45 6 0 112.709 1.027 -0.004 -0.003 0.300
O6 N6 #25 O62 6 45 32 0 117.104 5.422 0.011 0.044 0.300
O62 N6 #25 O6 32 45 6 0 117.104 5.422 -0.002 -0.007 0.300
O61 N6 #25 O62 32 45 32 0 130.176 2.140 -0.004 -0.007 0.300
O62 N6 #25 O61 32 45 32 0 130.176 2.140 -0.002 -0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0747
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 N2 O21 O22 #11 6 45 32 32 3.046 0.031 0.150
O2 N2 O22 O21 #10 6 45 32 32 -3.173 0.033 0.150
O21 N2 O22 O2 #9 32 45 32 6 3.681 0.045 0.150
O3 N3 O31 O32 #14 6 45 32 32 0.000 0.000 0.150
O3 N3 O32 O31 #13 6 45 32 32 0.000 0.000 0.150
O31 N3 O32 O3 #12 32 45 32 6 0.000 0.000 0.150
O4 N4 O41 O42 #17 6 45 32 32 -2.390 0.019 0.150
O4 N4 O42 O41 #16 6 45 32 32 2.307 0.018 0.150
O41 N4 O42 O4 #15 32 45 32 6 -2.802 0.026 0.150
O6 N6 O61 O62 #21 6 45 32 32 -0.938 0.003 0.150
O6 N6 O62 O61 #20 6 45 32 32 0.972 0.003 0.150
O61 N6 O62 O6 #19 32 45 32 6 -1.132 0.004 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1805
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.700 0.526 0.103 0.681 0.332
C1 C2 #2 C3 #3 O3 1 1 1 6 0 -169.622 0.086 -0.688 1.757 0.477
C1 C2 #2 C3 #3 H3 1 1 1 5 0 66.553 -0.076 0.639 -0.630 0.264
C1 C2 #2 O2 #9 N2 1 1 6 45 0 95.033 0.126 0.000 0.000 0.200
C1 O1 #8 C7 #7 H71 1 6 1 5 0 -177.759 0.003 0.571 0.319 0.570
C1 O1 #8 C7 #7 H72 1 6 1 5 0 -59.038 0.667 0.571 0.319 0.570
C1 O1 #8 C7 #7 H73 1 6 1 5 0 63.510 0.673 0.571 0.319 0.570
C1 O5 #18 C5 #5 C4 1 6 1 1 0 63.877 0.126 -0.681 0.755 0.755
C1 O5 #18 C5 #5 C6 1 6 1 1 0 -173.218 0.032 -0.681 0.755 0.755
C1 O5 #18 C5 #5 H5 1 6 1 5 0 -56.897 0.669 0.571 0.319 0.570
C2 C1 #1 O1 #8 C7 1 1 6 1 0 173.898 0.026 -0.681 0.755 0.755
C2 C1 #1 O5 #18 C5 1 1 6 1 0 -63.237 0.113 -0.681 0.755 0.755
C2 C3 #3 C4 #4 C5 1 1 1 1 0 53.559 0.532 0.103 0.681 0.332
C2 C3 #3 C4 #4 O4 1 1 1 6 0 172.379 0.047 -0.688 1.757 0.477
C2 C3 #3 C4 #4 H4 1 1 1 5 0 -65.647 -0.066 0.639 -0.630 0.264
C2 C3 #3 O3 #12 N3 1 1 6 45 0 -98.408 0.143 0.000 0.000 0.200
C2 O2 #9 N2 #22 O21 1 6 45 32 0 -166.967 0.316 0.000 6.208 0.000
C2 O2 #9 N2 #22 O22 1 6 45 32 0 16.465 0.499 0.000 6.208 0.000
C3 C2 #2 C1 #1 O1 1 1 1 6 0 175.841 0.014 -0.688 1.757 0.477
C3 C2 #2 C1 #1 O5 1 1 1 6 0 55.860 0.672 -0.688 1.757 0.477
C3 C2 #2 C1 #1 H1 1 1 1 5 0 -65.881 -0.069 0.639 -0.630 0.264
C3 C2 #2 O2 #9 N2 1 1 6 45 0 -146.462 0.118 0.000 0.000 0.200
C3 C4 #4 C5 #5 C6 1 1 1 1 0 -176.574 0.005 0.103 0.681 0.332
C3 C4 #4 C5 #5 O5 1 1 1 6 0 -57.095 0.710 -0.688 1.757 0.477
C3 C4 #4 C5 #5 H5 1 1 1 5 0 62.396 -0.026 0.639 -0.630 0.264
C3 C4 #4 O4 #15 N4 1 1 6 45 0 133.514 0.176 0.000 0.000 0.200
C3 O3 #12 N3 #23 O31 1 6 45 32 0 1.104 0.002 0.000 6.208 0.000
C3 O3 #12 N3 #23 O32 1 6 45 32 0 -178.929 0.002 0.000 6.208 0.000
C4 C3 #3 C2 #2 O2 1 1 1 6 0 -170.788 0.068 -0.688 1.757 0.477
C4 C3 #3 C2 #2 H2 1 1 1 5 0 66.943 -0.080 0.639 -0.630 0.264
C4 C3 #3 O3 #12 N3 1 1 6 45 0 141.726 0.142 0.000 0.000 0.200
C4 C5 #5 C6 #6 O6 1 1 1 6 0 -174.630 0.023 -0.688 1.757 0.477
C4 C5 #5 C6 #6 H61 1 1 1 5 0 -55.881 0.070 0.639 -0.630 0.264
C4 C5 #5 C6 #6 H62 1 1 1 5 0 66.183 -0.072 0.639 -0.630 0.264
C4 O4 #15 N4 #24 O41 1 6 45 32 0 10.239 0.196 0.000 6.208 0.000
C4 O4 #15 N4 #24 O42 1 6 45 32 0 -172.349 0.110 0.000 6.208 0.000
C5 C4 #4 C3 #3 O3 1 1 1 6 0 172.198 0.049 -0.688 1.757 0.477
C5 C4 #4 C3 #3 H3 1 1 1 5 0 -67.645 -0.087 0.639 -0.630 0.264
C5 C4 #4 O4 #15 N4 1 1 6 45 0 -108.447 0.182 0.000 0.000 0.200
C5 C6 #6 O6 #19 N6 1 1 6 45 0 -177.119 0.001 0.000 0.000 0.200
C5 O5 #18 C1 #1 O1 1 6 1 6 0 177.970 0.001 0.229 -0.710 0.722
C5 O5 #18 C1 #1 H1 1 6 1 5 0 58.509 0.667 0.571 0.319 0.570
C6 C5 #5 C4 #4 O4 1 1 1 6 0 67.031 1.027 -0.688 1.757 0.477
C6 C5 #5 C4 #4 H4 1 1 1 5 0 -59.804 0.010 0.639 -0.630 0.264
C6 O6 #19 N6 #25 O61 1 6 45 32 0 178.499 0.004 0.000 6.208 0.000
C6 O6 #19 N6 #25 O62 1 6 45 32 0 -2.554 0.012 0.000 6.208 0.000
C7 O1 #8 C1 #1 O5 1 6 1 6 0 -66.080 -0.414 0.229 -0.710 0.722
C7 O1 #8 C1 #1 H1 1 6 1 5 0 54.472 0.675 0.571 0.319 0.570
O1 C1 #1 C2 #2 O2 6 1 1 6 0 -66.293 1.483 0.408 1.397 0.961
O1 C1 #1 C2 #2 H2 6 1 1 5 0 58.304 0.278 -0.654 1.072 0.279
O2 C2 #2 C1 #1 O5 6 1 1 6 0 173.726 0.044 0.408 1.397 0.961
O2 C2 #2 C1 #1 H1 6 1 1 5 0 51.985 0.149 -0.654 1.072 0.279
O2 C2 #2 C3 #3 O3 6 1 1 6 0 72.290 1.630 0.408 1.397 0.961
O2 C2 #2 C3 #3 H3 6 1 1 5 0 -51.535 0.140 -0.654 1.072 0.279
O3 C3 #3 C2 #2 H2 6 1 1 5 0 -49.979 0.110 -0.654 1.072 0.279
O3 C3 #3 C4 #4 O4 6 1 1 6 0 -68.981 1.547 0.408 1.397 0.961
O3 C3 #3 C4 #4 H4 6 1 1 5 0 52.992 0.169 -0.654 1.072 0.279
O4 C4 #4 C3 #3 H3 6 1 1 5 0 51.176 0.133 -0.654 1.072 0.279
O4 C4 #4 C5 #5 O5 6 1 1 6 0 -173.490 0.047 0.408 1.397 0.961
O4 C4 #4 C5 #5 H5 6 1 1 5 0 -53.998 0.189 -0.654 1.072 0.279
O5 C1 #1 C2 #2 H2 6 1 1 5 0 -61.677 0.349 -0.654 1.072 0.279
O5 C5 #5 C4 #4 H4 6 1 1 5 0 59.675 0.307 -0.654 1.072 0.279
O5 C5 #5 C6 #6 O6 6 1 1 6 0 64.772 1.449 0.408 1.397 0.961
O5 C5 #5 C6 #6 H61 6 1 1 5 0 -176.479 0.006 -0.654 1.072 0.279
O5 C5 #5 C6 #6 H62 6 1 1 5 0 -54.415 0.198 -0.654 1.072 0.279
O6 C6 #6 C5 #5 H5 6 1 1 5 0 -52.021 0.150 -0.654 1.072 0.279
N2 O2 #9 C2 #2 H2 45 6 1 5 0 -27.969 -0.096 0.000 0.000 -0.174
N3 O3 #12 C3 #3 H3 45 6 1 5 0 24.617 -0.111 0.000 0.000 -0.174
N4 O4 #15 C4 #4 H4 45 6 1 5 0 16.379 -0.144 0.000 0.000 -0.174
N6 O6 #19 C6 #6 H61 45 6 1 5 0 63.457 -0.001 0.000 0.000 -0.174
N6 O6 #19 C6 #6 H62 45 6 1 5 0 -58.169 0.000 0.000 0.000 -0.174
H1 C1 #1 C2 #2 H2 5 1 1 5 0 176.582 -0.002 0.284 -1.386 0.314
H2 C2 #2 C3 #3 H3 5 1 1 5 0 -173.804 -0.007 0.284 -1.386 0.314
H3 C3 #3 C4 #4 H4 5 1 1 5 0 173.150 -0.009 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H5 5 1 1 5 0 179.166 0.000 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H61 5 1 1 5 0 66.728 -0.962 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H62 5 1 1 5 0 -171.208 -0.014 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 15.6600
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-80.993 39.197 86.847 -47.649 -124.344 4.153
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.902 1.322 2.299 -0.977 13.229 3.938 0.068
C5 #5 C2 #2 2.907 1.291 2.256 -0.966 6.602 3.938 0.068
C6 #6 C1 #1 3.702 -0.055 0.148 -0.203 10.409 3.938 0.068
C6 #6 C2 #2 4.325 -0.053 0.020 -0.073 5.950 3.938 0.068
C6 #6 C3 #3 3.905 -0.068 0.076 -0.143 4.938 3.938 0.068
C7 #7 C2 #2 3.698 -0.055 0.150 -0.204 5.209 3.938 0.068
C7 #7 C5 #5 4.151 -0.062 0.034 -0.096 6.197 3.938 0.068
O1 #8 C3 #3 3.749 -0.068 0.073 -0.141 -10.279 3.771 0.068
O1 #8 C4 #4 4.193 -0.051 0.017 -0.068 -12.272 3.771 0.068
O1 #8 C5 #5 3.631 -0.064 0.110 -0.174 -10.610 3.771 0.068
O2 #9 C4 #4 3.777 -0.068 0.067 -0.134 -4.938 3.771 0.068
O2 #9 C5 #5 4.155 -0.053 0.019 -0.072 -5.992 3.771 0.068
O2 #9 C7 #7 4.107 -0.055 0.022 -0.078 -6.061 3.771 0.068
O2 #9 O1 #8 2.852 0.440 1.081 -0.642 13.026 3.558 0.076
O21 #10 C1 #1 4.136 -0.056 0.023 -0.078 -23.100 3.795 0.069
O21 #10 C2 #2 3.464 -0.034 0.216 -0.250 -10.318 3.795 0.069
O21 #10 O1 #8 3.837 -0.066 0.032 -0.098 24.876 3.590 0.076
O22 #11 C1 #1 3.448 -0.029 0.228 -0.258 -27.641 3.795 0.069
O22 #11 C2 #2 2.604 3.018 4.587 -1.569 -13.665 3.795 0.069
O22 #11 C3 #3 3.918 -0.066 0.046 -0.112 -12.186 3.795 0.069
O22 #11 C7 #7 4.390 -0.043 0.010 -0.053 -10.890 3.795 0.069
O22 #11 O1 #8 3.071 0.096 0.516 -0.420 30.979 3.590 0.076
O3 #12 C1 #1 3.766 -0.068 0.069 -0.137 -9.904 3.771 0.068
O3 #12 C5 #5 3.742 -0.068 0.075 -0.143 -4.984 3.771 0.068
O3 #12 O2 #9 2.935 0.252 0.785 -0.532 6.127 3.558 0.076
O3 #12 O22 #11 4.041 -0.054 0.016 -0.070 11.440 3.590 0.076
O31 #13 C2 #2 3.358 0.008 0.315 -0.306 -14.187 3.795 0.069
O31 #13 C3 #3 2.592 3.155 4.768 -1.613 -13.723 3.795 0.069
O31 #13 C4 #4 3.939 -0.065 0.043 -0.108 -12.121 3.795 0.069
O31 #13 O2 #9 2.939 0.294 0.852 -0.558 15.654 3.590 0.076
O32 #14 C2 #2 4.290 -0.048 0.014 -0.062 -11.141 3.795 0.069
O32 #14 C3 #3 3.486 -0.040 0.200 -0.240 -10.254 3.795 0.069
O32 #14 O2 #9 4.160 -0.047 0.011 -0.058 11.115 3.590 0.076
O4 #15 C1 #1 4.158 -0.052 0.019 -0.071 -11.975 3.771 0.068
O4 #15 C2 #2 3.758 -0.068 0.071 -0.139 -4.963 3.771 0.068
O4 #15 C6 #6 3.042 0.348 0.896 -0.548 -6.112 3.771 0.068
O4 #15 O3 #12 2.824 0.519 1.202 -0.683 6.364 3.558 0.076
O4 #15 O31 #13 4.029 -0.054 0.017 -0.071 11.473 3.590 0.076
O41 #16 C3 #3 3.900 -0.067 0.049 -0.115 -12.241 3.795 0.069
O41 #16 C4 #4 2.589 3.196 4.822 -1.626 -13.740 3.795 0.069
O41 #16 C5 #5 3.455 -0.031 0.223 -0.254 -13.794 3.795 0.069
O41 #16 C6 #6 3.231 0.102 0.495 -0.393 -14.736 3.795 0.069
O41 #16 O3 #12 3.942 -0.060 0.023 -0.082 11.722 3.590 0.076
O42 #17 C4 #4 3.475 -0.037 0.208 -0.245 -10.287 3.795 0.069
O5 #18 C3 #3 2.853 0.939 1.766 -0.826 -13.450 3.771 0.068
O5 #18 C7 #7 2.851 0.949 1.779 -0.831 -13.460 3.771 0.068
O5 #18 O2 #9 3.662 -0.074 0.053 -0.126 10.183 3.558 0.076
O5 #18 O3 #12 4.106 -0.048 0.012 -0.060 12.126 3.558 0.076
O5 #18 O4 #15 3.677 -0.073 0.050 -0.123 10.140 3.558 0.076
O6 #19 C1 #1 4.063 -0.057 0.026 -0.083 -12.251 3.771 0.068
O6 #19 C4 #4 3.782 -0.068 0.065 -0.133 -4.932 3.771 0.068
O6 #19 O5 #18 2.807 0.572 1.282 -0.710 13.229 3.558 0.076
O61 #20 C6 #6 3.459 -0.033 0.220 -0.252 -10.333 3.795 0.069
O62 #21 C5 #5 4.057 -0.060 0.029 -0.089 -11.771 3.795 0.069
O62 #21 C6 #6 2.536 3.934 5.789 -1.856 -14.024 3.795 0.069
N2 #22 C1 #1 3.226 0.335 0.885 -0.550 43.895 3.984 0.070
N2 #22 C3 #3 3.631 -0.033 0.223 -0.256 19.533 3.984 0.070
N2 #22 C7 #7 4.297 -0.059 0.026 -0.085 22.051 3.984 0.070
N2 #22 O1 #8 3.036 0.472 1.090 -0.618 -62.132 3.827 0.069
N2 #22 O3 #12 3.888 -0.068 0.056 -0.124 -23.561 3.827 0.069
N2 #22 O31 #13 4.018 -0.065 0.040 -0.106 -43.766 3.850 0.070
N3 #23 C2 #2 3.280 0.241 0.735 -0.494 21.589 3.984 0.070
N3 #23 C4 #4 3.598 -0.022 0.249 -0.271 19.707 3.984 0.070
N3 #23 O2 #9 3.180 0.195 0.653 -0.458 -28.728 3.827 0.069
N3 #23 O4 #15 3.715 -0.067 0.100 -0.167 -24.642 3.827 0.069
N3 #23 N2 #22 4.098 -0.071 0.058 -0.129 85.105 4.028 0.072
N4 #24 C3 #3 3.541 0.001 0.302 -0.301 20.021 3.984 0.070
N4 #24 C5 #5 3.383 0.113 0.517 -0.405 20.944 3.984 0.070
N4 #24 C6 #6 3.439 0.063 0.427 -0.364 27.476 3.984 0.070
N4 #24 O3 #12 3.596 -0.055 0.151 -0.207 -25.451 3.827 0.069
N4 #24 N3 #23 4.535 -0.051 0.015 -0.066 76.989 4.028 0.072
N6 #25 C5 #5 3.690 -0.047 0.183 -0.230 19.223 3.984 0.070
N6 #25 O5 #18 4.081 -0.060 0.030 -0.090 -46.407 3.827 0.069
H1 #26 C3 #3 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H1 #26 C4 #4 3.308 -0.017 0.081 -0.097 0.000 3.599 0.028
H1 #26 C5 #5 2.646 0.563 0.974 -0.411 0.000 3.599 0.028
H1 #26 C7 #7 2.568 0.801 1.298 -0.497 0.000 3.599 0.028
H1 #26 O2 #9 2.612 0.282 0.619 -0.337 0.000 3.325 0.035
H1 #26 N2 #22 3.614 -0.028 0.033 -0.061 0.000 3.667 0.028
H2 #27 C4 #4 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H2 #27 C5 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H2 #27 O1 #8 2.648 0.226 0.536 -0.309 0.000 3.325 0.035
H2 #27 O22 #11 2.194 2.497 3.584 -1.087 0.000 3.368 0.034
H2 #27 O3 #12 2.561 0.382 0.765 -0.384 0.000 3.325 0.035
H2 #27 O5 #18 2.711 0.147 0.413 -0.266 0.000 3.325 0.035
H2 #27 N2 #22 2.523 1.179 1.799 -0.620 0.000 3.667 0.028
H2 #27 N3 #23 3.611 -0.028 0.034 -0.061 0.000 3.667 0.028
H2 #27 H1 #26 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H3 #28 C1 #1 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H3 #28 C5 #5 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H3 #28 O2 #9 2.609 0.288 0.628 -0.340 0.000 3.325 0.035
H3 #28 O31 #13 2.196 2.475 3.556 -1.081 0.000 3.368 0.034
H3 #28 O4 #15 2.524 0.467 0.887 -0.421 0.000 3.325 0.035
H3 #28 O5 #18 3.291 -0.035 0.040 -0.075 0.000 3.325 0.035
H3 #28 N3 #23 2.508 1.250 1.892 -0.642 0.000 3.667 0.028
H3 #28 N4 #24 3.873 -0.025 0.014 -0.039 0.000 3.667 0.028
H3 #28 H1 #26 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
H3 #28 H2 #27 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H4 #29 C1 #1 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H4 #29 C2 #2 2.782 0.288 0.585 -0.298 0.000 3.599 0.028
H4 #29 C6 #6 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H4 #29 O3 #12 2.528 0.458 0.875 -0.417 0.000 3.325 0.035
H4 #29 O41 #16 2.200 2.436 3.505 -1.069 0.000 3.368 0.034
H4 #29 O42 #17 3.700 -0.027 0.010 -0.037 0.000 3.368 0.034
H4 #29 O5 #18 2.686 0.176 0.458 -0.282 0.000 3.325 0.035
H4 #29 N3 #23 3.913 -0.024 0.012 -0.036 0.000 3.667 0.028
H4 #29 N4 #24 2.508 1.254 1.897 -0.643 0.000 3.667 0.028
H4 #29 H2 #27 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H4 #29 H3 #28 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H5 #30 C1 #1 2.610 0.664 1.112 -0.448 0.000 3.599 0.028
H5 #30 C2 #2 3.272 -0.012 0.092 -0.104 0.000 3.599 0.028
H5 #30 C3 #3 2.775 0.299 0.602 -0.303 0.000 3.599 0.028
H5 #30 O4 #15 2.663 0.205 0.504 -0.298 0.000 3.325 0.035
H5 #30 O6 #19 2.552 0.401 0.794 -0.393 0.000 3.325 0.035
H5 #30 N4 #24 3.819 -0.026 0.016 -0.042 0.000 3.667 0.028
H5 #30 N6 #25 3.910 -0.024 0.012 -0.036 0.000 3.667 0.028
H5 #30 H1 #26 2.388 0.117 0.295 -0.178 0.000 2.970 0.022
H5 #30 H3 #28 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H5 #30 H4 #29 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H61 #31 C4 #4 2.784 0.285 0.581 -0.297 0.000 3.599 0.028
H61 #31 O4 #15 2.710 0.149 0.415 -0.266 0.000 3.325 0.035
H61 #31 O41 #16 2.829 0.075 0.289 -0.214 0.000 3.368 0.034
H61 #31 O42 #17 3.636 -0.029 0.013 -0.042 0.000 3.368 0.034
H61 #31 O5 #18 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H61 #31 O62 #21 2.511 0.579 1.040 -0.461 0.000 3.368 0.034
H61 #31 N4 #24 2.856 0.254 0.534 -0.280 0.000 3.667 0.028
H61 #31 N6 #25 2.647 0.694 1.151 -0.456 0.000 3.667 0.028
H61 #31 H4 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H61 #31 H5 #30 2.523 0.034 0.159 -0.125 0.000 2.970 0.022
H62 #32 C4 #4 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H62 #32 O4 #15 3.523 -0.032 0.017 -0.048 0.000 3.325 0.035
H62 #32 O41 #16 3.052 -0.013 0.118 -0.131 0.000 3.368 0.034
H62 #32 O5 #18 2.592 0.319 0.674 -0.355 0.000 3.325 0.035
H62 #32 O62 #21 2.480 0.678 1.178 -0.499 0.000 3.368 0.034
H62 #32 N4 #24 3.639 -0.028 0.031 -0.058 0.000 3.667 0.028
H62 #32 N6 #25 2.617 0.791 1.282 -0.491 0.000 3.667 0.028
H62 #32 H4 #29 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022
H62 #32 H5 #30 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H71 #33 C1 #1 3.299 -0.015 0.084 -0.099 0.000 3.599 0.028
H72 #34 C1 #1 2.634 0.596 1.019 -0.423 0.000 3.599 0.028
H72 #34 O5 #18 3.267 -0.035 0.044 -0.079 0.000 3.325 0.035
H72 #34 H1 #26 2.350 0.154 0.351 -0.197 0.000 2.970 0.022
H73 #35 C1 #1 2.673 0.497 0.882 -0.385 0.000 3.599 0.028
H73 #35 C5 #5 3.836 -0.025 0.012 -0.037 0.000 3.599 0.028
H73 #35 O5 #18 2.565 0.373 0.753 -0.380 0.000 3.325 0.035
H73 #35 H1 #26 2.974 -0.022 0.021 -0.043 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CILDOQ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 O1 #2 6 O2 #3 7 O3 #4 6
O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10
C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 1
C5 #13 1 C6 #14 3 H1 #15 28 H2 #16 28
H3 #17 28 H4 #18 24 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 24
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C O1 #2 OC=O O2 #3 O=CO O3 #4 OC=O
O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S
C1 #9 C=SN C2 #10 C=N C3 #11 COO C4 #12 CR
C5 #13 CR C6 #14 COO H1 #15 HNCS H2 #16 HNCS
H3 #17 HNCS H4 #18 HOCO H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HOCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.650
O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800
C1 #9 0.500 C2 #10 0.389 C3 #11 0.720 C4 #12 0.061
C5 #13 0.061 C6 #14 0.659 H1 #15 0.370 H2 #16 0.370
H3 #17 0.370 H4 #18 0.500 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.500
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -33.26989
Bond Stretching 1.30046
Angle Bending 9.58703
Out-of-Plane Bending -0.67929
Stretch-Bend 0.48465
Bond Torsion
Rotatable Bonds 5.87473
Ring Bonds 0.00000
Total Torsion 5.87473
Nonbonded
vdW Repulsion 30.83613
vdW Attraction -18.15533
Net vdW 12.68080
Electrostatic -62.51827
RMS gradient = 3.86E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #9 16 3 0 1.658 1.665 -0.007 0.019 4.735
O1 #2 C3 #11 6 3 0 1.344 1.355 -0.011 0.054 5.801
O1 #2 H4 #18 6 24 0 0.985 0.981 0.004 0.007 7.403
O2 #3 C3 #11 7 3 0 1.214 1.222 -0.008 0.068 12.950
O3 #4 C6 #14 6 3 0 1.345 1.355 -0.010 0.040 5.801
O3 #4 H9 #23 6 24 0 0.981 0.981 0.000 0.000 7.403
O4 #5 C6 #14 7 3 0 1.218 1.222 -0.004 0.012 12.950
N1 #6 N2 #7 10 9 0 1.365 1.347 0.018 0.104 4.480
N1 #6 C1 #9 10 3 0 1.367 1.369 -0.002 0.002 5.829
N1 #6 H1 #15 10 28 0 1.016 1.015 0.001 0.000 6.663
N2 #7 C2 #10 9 3 0 1.305 1.290 0.015 0.168 10.077
N3 #8 C1 #9 10 3 0 1.354 1.369 -0.015 0.103 5.829
N3 #8 H2 #16 10 28 0 1.010 1.015 -0.005 0.011 6.663
N3 #8 H3 #17 10 28 0 1.012 1.015 -0.003 0.005 6.663
C2 #10 C3 #11 3 3 1 1.532 1.489 0.043 0.533 4.418
C2 #10 C4 #12 3 1 0 1.507 1.492 0.015 0.067 4.190
C4 #12 C5 #13 1 1 0 1.523 1.508 0.015 0.070 4.258
C4 #12 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #12 H6 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #13 C6 #14 1 3 0 1.502 1.492 0.010 0.028 4.190
C5 #13 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.3005
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 O1 #2 H4 3 6 24 0 108.986 111.948 -2.962 0.114 0.583
C6 O3 #4 H9 3 6 24 0 104.687 111.948 -7.261 0.708 0.583
N2 N1 #6 C1 9 10 3 0 121.646 116.443 5.203 0.671 1.174
N2 N1 #6 H1 9 10 28 0 121.944 114.501 7.443 0.865 0.751
C1 N1 #6 H1 3 10 28 0 116.355 120.277 -3.922 0.199 0.575
N1 N2 #7 C2 10 9 3 0 118.394 109.548 8.846 2.197 1.365
C1 N3 #8 H2 3 10 28 0 117.072 120.277 -3.205 0.132 0.575
C1 N3 #8 H3 3 10 28 0 118.760 120.277 -1.517 0.029 0.575
H2 N3 #8 H3 28 10 28 0 118.425 115.630 2.795 0.073 0.435
S1 C1 #9 N1 16 3 10 0 121.885 123.150 -1.265 0.036 1.005
S1 C1 #9 N3 16 3 10 0 121.816 123.150 -1.334 0.040 1.005
N1 C1 #9 N3 10 3 10 0 116.297 114.923 1.374 0.066 1.612
N2 C2 #10 C3 9 3 3 1 115.713 115.704 0.009 0.000 1.050
N2 C2 #10 C4 9 3 1 0 127.939 119.788 8.151 1.343 0.978
C3 C2 #10 C4 3 3 1 1 116.328 114.612 1.716 0.077 1.214
O1 C3 #11 O2 6 3 7 0 126.064 124.425 1.639 0.067 1.155
O1 C3 #11 C2 6 3 3 1 111.029 103.030 7.999 1.238 0.935
O2 C3 #11 C2 7 3 3 1 122.906 117.024 5.882 0.668 0.919
C2 C4 #12 C5 3 1 1 0 110.014 107.517 2.497 0.104 0.777
C2 C4 #12 H5 3 1 5 0 109.977 108.385 1.592 0.036 0.650
C2 C4 #12 H6 3 1 5 0 109.430 108.385 1.045 0.015 0.650
C5 C4 #12 H5 1 1 5 0 111.567 110.549 1.018 0.014 0.636
C5 C4 #12 H6 1 1 5 0 110.240 110.549 -0.309 0.001 0.636
H5 C4 #12 H6 5 1 5 0 105.511 108.836 -3.325 0.128 0.516
C4 C5 #13 C6 1 1 3 0 111.032 107.517 3.515 0.205 0.777
C4 C5 #13 H7 1 1 5 0 110.631 110.549 0.082 0.000 0.636
C4 C5 #13 H8 1 1 5 0 109.792 110.549 -0.757 0.008 0.636
C6 C5 #13 H7 3 1 5 0 108.137 108.385 -0.248 0.001 0.650
C6 C5 #13 H8 3 1 5 0 108.749 108.385 0.364 0.002 0.650
H7 C5 #13 H8 5 1 5 0 108.430 108.836 -0.406 0.002 0.516
O3 C6 #14 O4 6 3 7 0 121.039 124.425 -3.386 0.297 1.155
O3 C6 #14 C5 6 3 1 0 112.041 109.716 2.325 0.122 1.043
O4 C6 #14 C5 7 3 1 0 126.905 124.410 2.495 0.126 0.938
TOTAL ANGLE STRAIN ENERGY = 9.5870
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 O1 #2 H4 3 6 24 0 108.986 -2.962 -0.011 0.018 0.215
H4 O1 #2 C3 24 6 3 0 108.986 -2.962 0.004 -0.002 0.064
C6 O3 #4 H9 3 6 24 0 104.687 -7.261 -0.010 0.038 0.215
H9 O3 #4 C6 24 6 3 0 104.687 -7.261 0.000 0.000 0.064
N2 N1 #6 C1 9 10 3 0 121.646 5.203 0.018 0.072 0.300
C1 N1 #6 N2 3 10 9 0 121.646 5.203 -0.002 -0.008 0.300
N2 N1 #6 H1 9 10 28 0 121.944 7.443 0.018 0.102 0.300
H1 N1 #6 N2 28 10 9 0 121.944 7.443 0.001 0.001 0.100
C1 N1 #6 H1 3 10 28 0 116.355 -3.922 -0.002 0.003 0.137
H1 N1 #6 C1 28 10 3 0 116.355 -3.922 0.001 -0.001 0.066
N1 N2 #7 C2 10 9 3 0 118.394 8.846 0.018 0.122 0.300
C2 N2 #7 N1 3 9 10 0 118.394 8.846 0.015 0.103 0.300
C1 N3 #8 H2 3 10 28 0 117.072 -3.205 -0.015 0.017 0.137
H2 N3 #8 C1 28 10 3 0 117.072 -3.205 -0.005 0.003 0.066
C1 N3 #8 H3 3 10 28 0 118.760 -1.517 -0.015 0.008 0.137
H3 N3 #8 C1 28 10 3 0 118.760 -1.517 -0.003 0.001 0.066
H2 N3 #8 H3 28 10 28 0 118.425 2.795 -0.005 -0.003 0.081
H3 N3 #8 H2 28 10 28 0 118.425 2.795 -0.003 -0.002 0.081
S1 C1 #9 N1 16 3 10 0 121.885 -1.265 -0.007 0.012 0.500
N1 C1 #9 S1 10 3 16 0 121.885 -1.265 -0.002 0.002 0.300
S1 C1 #9 N3 16 3 10 0 121.816 -1.334 -0.007 0.012 0.500
N3 C1 #9 S1 10 3 16 0 121.816 -1.334 -0.015 0.015 0.300
N1 C1 #9 N3 10 3 10 0 116.297 1.374 -0.002 -0.008 1.050
N3 C1 #9 N1 10 3 10 0 116.297 1.374 -0.015 -0.056 1.050
N2 C2 #10 C3 9 3 3 1 115.713 0.009 0.015 0.000 0.300
C3 C2 #10 N2 3 3 9 1 115.713 0.009 0.043 0.000 0.300
N2 C2 #10 C4 9 3 1 0 127.939 8.151 0.015 0.095 0.300
C4 C2 #10 N2 1 3 9 0 127.939 8.151 0.015 0.093 0.300
C3 C2 #10 C4 3 3 1 2 116.328 1.716 0.043 0.027 0.145
C4 C2 #10 C3 1 3 3 2 116.328 1.716 0.015 0.020 0.303
O1 C3 #11 O2 6 3 7 0 126.064 1.639 -0.011 -0.023 0.494
O2 C3 #11 O1 7 3 6 0 126.064 1.639 -0.008 -0.020 0.578
O1 C3 #11 C2 6 3 3 1 111.029 7.999 -0.011 -0.151 0.668
C2 C3 #11 O1 3 3 6 1 111.029 7.999 0.043 0.057 0.066
O2 C3 #11 C2 7 3 3 1 122.906 5.882 -0.008 -0.109 0.866
C2 C3 #11 O2 3 3 7 1 122.906 5.882 0.043 -0.059 -0.093
C2 C4 #12 C5 3 1 1 0 110.014 2.497 0.015 0.009 0.092
C5 C4 #12 C2 1 1 3 0 110.014 2.497 0.015 0.020 0.211
C2 C4 #12 H5 3 1 5 0 109.977 1.592 0.015 0.009 0.157
H5 C4 #12 C2 5 1 3 0 109.977 1.592 0.002 0.001 0.115
C2 C4 #12 H6 3 1 5 0 109.430 1.045 0.015 0.006 0.157
H6 C4 #12 C2 5 1 3 0 109.430 1.045 0.003 0.001 0.115
C5 C4 #12 H5 1 1 5 0 111.567 1.018 0.015 0.009 0.227
H5 C4 #12 C5 5 1 1 0 111.567 1.018 0.002 0.000 0.070
C5 C4 #12 H6 1 1 5 0 110.240 -0.309 0.015 -0.003 0.227
H6 C4 #12 C5 5 1 1 0 110.240 -0.309 0.003 0.000 0.070
H5 C4 #12 H6 5 1 5 0 105.511 -3.325 0.002 -0.001 0.115
H6 C4 #12 H5 5 1 5 0 105.511 -3.325 0.003 -0.003 0.115
C4 C5 #13 C6 1 1 3 0 111.032 3.515 0.015 0.029 0.211
C6 C5 #13 C4 3 1 1 0 111.032 3.515 0.010 0.008 0.092
C4 C5 #13 H7 1 1 5 0 110.631 0.082 0.015 0.001 0.227
H7 C5 #13 C4 5 1 1 0 110.631 0.082 0.003 0.000 0.070
C4 C5 #13 H8 1 1 5 0 109.792 -0.757 0.015 -0.007 0.227
H8 C5 #13 C4 5 1 1 0 109.792 -0.757 0.003 0.000 0.070
C6 C5 #13 H7 3 1 5 0 108.137 -0.248 0.010 -0.001 0.157
H7 C5 #13 C6 5 1 3 0 108.137 -0.248 0.003 0.000 0.115
C6 C5 #13 H8 3 1 5 0 108.749 0.364 0.010 0.001 0.157
H8 C5 #13 C6 5 1 3 0 108.749 0.364 0.003 0.000 0.115
H7 C5 #13 H8 5 1 5 0 108.430 -0.406 0.003 0.000 0.115
H8 C5 #13 H7 5 1 5 0 108.430 -0.406 0.003 0.000 0.115
O3 C6 #14 O4 6 3 7 0 121.039 -3.386 -0.010 0.041 0.494
O4 C6 #14 O3 7 3 6 0 121.039 -3.386 -0.004 0.017 0.578
O3 C6 #14 C5 6 3 1 0 112.041 2.325 -0.010 -0.041 0.732
C5 C6 #14 O3 1 3 6 0 112.041 2.325 0.010 0.019 0.338
O4 C6 #14 C5 7 3 1 0 126.905 2.495 -0.004 -0.019 0.856
C5 C6 #14 O4 1 3 7 0 126.905 2.495 0.010 0.009 0.154
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4846
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #15 9 10 3 28 -2.394 -0.003 -0.020
N2 N1 H1 C1 #9 9 10 28 3 2.402 -0.003 -0.020
C1 N1 H1 N2 #7 3 10 28 9 -2.274 -0.002 -0.020
C1 N3 H2 H3 #17 3 10 28 28 23.526 -0.231 -0.019
C1 N3 H3 H2 #16 3 10 28 28 -23.919 -0.238 -0.019
H2 N3 H3 C1 #9 28 10 28 3 23.838 -0.237 -0.019
S1 C1 N1 N3 #8 16 3 10 10 -0.453 0.001 0.130
S1 C1 N3 N1 #6 16 3 10 10 0.452 0.001 0.130
N1 C1 N3 S1 #1 10 3 10 16 -0.429 0.001 0.130
N2 C2 C3 C4 #12 9 3 3 1 -1.354 0.005 0.130
N2 C2 C4 C3 #11 9 3 1 3 1.547 0.007 0.130
C3 C2 C4 N2 #7 3 3 1 9 -1.361 0.005 0.130
O1 C3 O2 C2 #10 6 3 7 3 0.095 0.000 0.127
O1 C3 C2 O2 #3 6 3 3 7 -0.083 0.000 0.127
O2 C3 C2 O1 #2 7 3 3 6 0.092 0.000 0.127
O3 C6 O4 C5 #13 6 3 7 1 -1.248 0.005 0.141
O3 C6 C5 O4 #5 6 3 1 7 1.154 0.004 0.141
O4 C6 C5 O3 #4 7 3 1 6 -1.338 0.006 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6793
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #9 N1 #6 N2 16 3 10 9 0 177.619 0.010 0.000 6.000 0.000
S1 C1 #9 N1 #6 H1 16 3 10 28 0 0.290 0.000 0.000 6.000 0.000
S1 C1 #9 N3 #8 H2 16 3 10 28 0 162.288 0.555 0.000 6.000 0.000
S1 C1 #9 N3 #8 H3 16 3 10 28 0 9.375 0.159 0.000 6.000 0.000
O1 C3 #11 C2 #10 N2 6 3 3 9 1 -14.904 0.040 0.000 0.600 0.000
O1 C3 #11 C2 #10 C4 6 3 3 1 1 166.607 0.008 -0.081 -0.125 0.132
O2 C3 #11 O1 #2 H4 7 3 6 24 0 -178.107 0.007 1.662 6.152 -0.058
O2 C3 #11 C2 #10 N2 7 3 3 9 1 165.195 0.039 0.000 0.600 0.000
O2 C3 #11 C2 #10 C4 7 3 3 1 1 -13.294 1.109 1.053 1.327 0.000
O3 C6 #14 C5 #13 C4 6 3 1 1 0 171.090 0.002 -0.117 -0.333 0.202
O3 C6 #14 C5 #13 H7 6 3 1 5 0 -67.365 -0.519 0.000 -0.624 0.330
O3 C6 #14 C5 #13 H8 6 3 1 5 0 50.185 -0.347 0.000 -0.624 0.330
O4 C6 #14 O3 #4 H9 7 3 6 24 0 1.177 1.606 1.662 6.152 -0.058
O4 C6 #14 C5 #13 C4 7 3 1 1 0 -10.353 1.124 0.825 0.139 0.325
O4 C6 #14 C5 #13 H7 7 3 1 5 0 111.192 -0.721 0.659 -1.407 0.308
O4 C6 #14 C5 #13 H8 7 3 1 5 0 -131.258 -0.401 0.659 -1.407 0.308
N1 N2 #7 C2 #10 C3 10 9 3 3 0 179.760 0.000 0.000 16.000 0.000
N1 N2 #7 C2 #10 C4 10 9 3 1 0 -1.957 0.019 0.000 16.000 0.000
N1 C1 #9 N3 #8 H2 10 3 10 28 0 -18.216 1.361 0.000 3.495 1.291
N1 C1 #9 N3 #8 H3 10 3 10 28 0 -171.130 0.151 0.000 3.495 1.291
N2 N1 #6 C1 #9 N3 9 10 3 10 0 -1.877 0.006 0.000 6.000 0.000
N2 C2 #10 C4 #12 C5 9 3 1 1 0 -86.603 0.522 0.000 0.400 0.300
N2 C2 #10 C4 #12 H5 9 3 1 5 0 36.673 0.241 0.000 0.400 0.300
N2 C2 #10 C4 #12 H6 9 3 1 5 0 152.137 0.221 0.000 0.400 0.300
N3 C1 #9 N1 #6 H1 10 3 10 28 0 -179.205 0.001 0.000 3.495 1.291
C1 N1 #6 N2 #7 C2 3 10 9 3 0 177.658 0.010 0.000 6.000 0.000
C2 N2 #7 N1 #6 H1 3 9 10 28 0 -5.163 0.049 0.000 6.000 0.000
C2 C3 #11 O1 #2 H4 3 3 6 24 2 1.995 1.761 1.663 4.073 0.094
C2 C4 #12 C5 #13 C6 3 1 1 3 0 174.615 -0.022 0.443 0.000 -1.140
C2 C4 #12 C5 #13 H7 3 1 1 5 0 54.540 -0.164 -0.256 0.058 0.000
C2 C4 #12 C5 #13 H8 3 1 1 5 0 -65.097 -0.134 -0.256 0.058 0.000
C3 C2 #10 C4 #12 C5 3 3 1 1 2 91.671 0.690 0.000 0.500 0.350
C3 C2 #10 C4 #12 H5 3 3 1 5 2 -145.054 0.280 0.000 0.000 0.446
C3 C2 #10 C4 #12 H6 3 3 1 5 2 -29.589 0.228 0.000 0.000 0.446
C5 C6 #14 O3 #4 H9 1 3 6 24 0 179.830 0.000 -1.166 5.078 -0.545
C6 C5 #13 C4 #12 H5 3 1 1 5 0 52.275 -0.170 -0.256 0.058 0.000
C6 C5 #13 C4 #12 H6 3 1 1 5 0 -64.612 -0.136 -0.256 0.058 0.000
H5 C4 #12 C5 #13 H7 5 1 1 5 0 -67.799 -0.980 0.284 -1.386 0.314
H5 C4 #12 C5 #13 H8 5 1 1 5 0 172.564 -0.010 0.284 -1.386 0.314
H6 C4 #12 C5 #13 H7 5 1 1 5 0 175.314 -0.004 0.284 -1.386 0.314
H6 C4 #12 C5 #13 H8 5 1 1 5 0 55.677 -0.719 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.8747
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-43.963 12.681 30.836 -18.155 -62.518 5.875
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #6 O1 #2 3.957 -0.064 0.035 -0.099 19.824 3.742 0.071
N2 #7 S1 #1 3.919 -0.040 0.395 -0.435 12.210 4.330 0.114
N2 #7 O1 #2 2.601 2.329 3.702 -1.373 31.270 3.682 0.073
N2 #7 O2 #3 3.513 -0.067 0.118 -0.186 20.399 3.655 0.072
N3 #8 N2 #7 2.684 2.596 4.052 -1.456 37.318 3.841 0.072
C2 #10 S1 #1 4.939 -0.085 0.026 -0.110 -9.839 4.387 0.120
C2 #10 O4 #5 4.304 -0.044 0.012 -0.056 -16.912 3.776 0.066
C2 #10 N3 #8 3.987 -0.069 0.059 -0.128 -25.596 3.938 0.070
C2 #10 C1 #9 3.557 -0.006 0.278 -0.284 13.431 3.984 0.068
C3 #11 N1 #6 3.677 -0.053 0.165 -0.218 -17.704 3.938 0.070
C4 #12 S1 #1 5.273 -0.059 0.010 -0.069 -1.446 4.372 0.118
C4 #12 O1 #2 3.727 -0.068 0.079 -0.147 -2.615 3.771 0.068
C4 #12 O2 #3 2.891 0.699 1.413 -0.714 -2.944 3.747 0.067
C4 #12 O3 #4 3.688 -0.067 0.090 -0.157 -2.642 3.771 0.068
C4 #12 O4 #5 2.824 0.971 1.802 -0.831 -3.013 3.747 0.067
C4 #12 N1 #6 2.882 1.379 2.392 -1.013 -1.907 3.914 0.070
C4 #12 C1 #9 4.246 -0.058 0.028 -0.086 2.358 3.961 0.068
C5 #13 O2 #3 3.445 -0.039 0.191 -0.230 -3.303 3.747 0.067
C5 #13 N1 #6 3.492 -0.005 0.289 -0.294 -2.105 3.914 0.070
C5 #13 N2 #7 3.309 0.087 0.469 -0.382 -2.316 3.867 0.069
C5 #13 C3 #11 3.373 0.100 0.485 -0.385 3.195 3.961 0.068
C6 #14 N1 #6 4.556 -0.043 0.010 -0.053 -17.484 3.938 0.070
C6 #14 C2 #10 3.817 -0.063 0.117 -0.179 16.511 3.984 0.068
H1 #15 S1 #1 2.739 -0.023 0.060 -0.083 -12.556 2.912 0.028
H1 #15 C2 #10 2.541 0.353 0.708 -0.355 13.834 3.299 0.033
H1 #15 C4 #12 2.547 0.311 0.650 -0.338 2.886 3.276 0.033
H1 #15 C5 #13 3.101 -0.028 0.066 -0.095 2.379 3.276 0.033
H2 #16 N1 #6 2.463 -0.015 0.035 -0.049 -13.493 2.602 0.017
H2 #16 N2 #7 2.304 -0.004 0.066 -0.070 -26.724 2.561 0.018
H2 #16 C2 #10 3.553 -0.028 0.012 -0.040 13.264 3.299 0.033
H3 #17 S1 #1 2.770 -0.025 0.052 -0.077 -12.418 2.912 0.028
H4 #18 N2 #7 1.993 0.163 0.343 -0.179 -41.605 2.561 0.018
H4 #18 C2 #10 2.270 1.392 2.123 -0.732 20.884 3.299 0.033
H5 #19 O4 #5 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H5 #19 N1 #6 2.647 0.523 0.930 -0.407 0.000 3.563 0.030
H5 #19 N2 #7 2.761 0.223 0.507 -0.285 0.000 3.489 0.031
H5 #19 C3 #11 3.437 -0.023 0.055 -0.079 0.000 3.633 0.027
H5 #19 C6 #14 2.707 0.465 0.834 -0.368 0.000 3.633 0.027
H5 #19 H1 #15 2.017 0.523 0.868 -0.346 0.000 2.792 0.021
H6 #20 O2 #3 2.577 0.290 0.636 -0.346 0.000 3.280 0.036
H6 #20 O4 #5 2.906 0.003 0.163 -0.159 0.000 3.280 0.036
H6 #20 N1 #6 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H6 #20 N2 #7 3.341 -0.029 0.054 -0.083 0.000 3.489 0.031
H6 #20 C3 #11 2.644 0.622 1.051 -0.428 0.000 3.633 0.027
H6 #20 C6 #14 2.784 0.320 0.628 -0.308 0.000 3.633 0.027
H7 #21 O3 #4 2.674 0.191 0.481 -0.290 0.000 3.325 0.035
H7 #21 O4 #5 3.065 -0.028 0.085 -0.113 0.000 3.280 0.036
H7 #21 N1 #6 3.025 0.048 0.220 -0.172 0.000 3.563 0.030
H7 #21 N2 #7 3.093 0.002 0.139 -0.137 0.000 3.489 0.031
H7 #21 C2 #10 2.693 0.497 0.878 -0.381 0.000 3.633 0.027
H7 #21 C3 #11 3.772 -0.026 0.017 -0.043 0.000 3.633 0.027
H7 #21 H1 #15 2.699 -0.020 0.032 -0.053 0.000 2.792 0.021
H7 #21 H5 #19 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H7 #21 H6 #20 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #22 O2 #3 2.939 -0.006 0.142 -0.148 0.000 3.280 0.036
H8 #22 O3 #4 2.557 0.389 0.776 -0.387 0.000 3.325 0.035
H8 #22 O4 #5 3.169 -0.035 0.056 -0.091 0.000 3.280 0.036
H8 #22 N2 #7 3.721 -0.027 0.014 -0.041 0.000 3.489 0.031
H8 #22 C2 #10 2.765 0.350 0.672 -0.322 0.000 3.633 0.027
H8 #22 C3 #11 3.155 0.019 0.156 -0.137 0.000 3.633 0.027
H8 #22 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #22 H6 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H9 #23 O4 #5 2.224 -0.009 0.061 -0.070 -31.208 2.443 0.019
H9 #23 C5 #13 3.183 -0.032 0.048 -0.080 2.349 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CILWUP11
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 N2 #2 38 N3 #3 38 C2 #4 37
C3 #5 37 C1 #6 37 H1 #7 5 H2 #8 5
H3 #9 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD N2 #2 NPYD N3 #3 NPYD C2 #4 CB
C3 #5 CB C1 #6 CB H1 #7 HC H2 #8 HC
H3 #9 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.310 N2 #2 0.000 N3 #3 -0.310 C2 #4 -0.150
C3 #5 0.160 C1 #6 0.160 H1 #7 0.150 H2 #8 0.150
H3 #9 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C2 #4 0.000
C3 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.68501
Bond Stretching 2.82927
Angle Bending 3.93983
Out-of-Plane Bending 0.00000
Stretch-Bend -2.42929
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 16.85946
vdW Attraction -6.11249
Net vdW 10.74697
Electrostatic -14.40176
RMS gradient = 1.89E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 38 38 0 1.310 1.246 0.064 1.309 5.002
N1 #1 C3 #5 38 37 0 1.346 1.333 0.013 0.066 5.737
N2 #2 N3 #3 38 38 0 1.310 1.246 0.064 1.310 5.002
N3 #3 C1 #6 38 37 0 1.346 1.333 0.013 0.066 5.737
C2 #4 C3 #5 37 37 0 1.365 1.374 -0.009 0.034 5.573
C2 #4 C1 #6 37 37 0 1.365 1.374 -0.009 0.035 5.573
C2 #4 H2 #8 37 5 0 1.079 1.084 -0.005 0.009 5.306
C3 #5 H3 #9 37 5 0 1.084 1.084 0.000 0.000 5.306
C1 #6 H1 #7 37 5 0 1.084 1.084 0.000 0.000 5.306
TOTAL BOND STRAIN ENERGY = 2.8293
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C3 38 38 37 0 118.992 112.016 6.976 1.308 1.289
N1 N2 #2 N3 38 38 38 0 121.989 118.516 3.473 0.347 1.343
N2 N3 #3 C1 38 38 37 0 118.991 112.016 6.975 1.308 1.289
C3 C2 #4 C1 37 37 37 0 114.149 119.977 -5.828 0.518 0.669
C3 C2 #4 H2 37 37 5 0 122.926 120.571 2.355 0.067 0.563
C1 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563
N1 C3 #5 C2 38 37 37 0 122.939 126.139 -3.200 0.137 0.596
N1 C3 #5 H3 38 37 5 0 115.140 115.588 -0.448 0.003 0.693
C2 C3 #5 H3 37 37 5 0 121.921 120.571 1.350 0.022 0.563
N3 C1 #6 C2 38 37 37 0 122.940 126.139 -3.199 0.137 0.596
N3 C1 #6 H1 38 37 5 0 115.138 115.588 -0.450 0.003 0.693
C2 C1 #6 H1 37 37 5 0 121.923 120.571 1.352 0.022 0.563
TOTAL ANGLE STRAIN ENERGY = 3.9398
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C3 38 38 37 0 118.992 6.976 0.064 -1.272 -1.130
C3 N1 #1 N2 37 38 38 0 118.992 6.976 0.013 -0.037 -0.164
N1 N2 #2 N3 38 38 38 0 121.989 3.473 0.064 0.168 0.300
N3 N2 #2 N1 38 38 38 0 121.989 3.473 0.064 0.168 0.300
N2 N3 #3 C1 38 38 37 0 118.991 6.975 0.064 -1.272 -1.130
C1 N3 #3 N2 37 38 38 0 118.991 6.975 0.013 -0.037 -0.164
C3 C2 #4 C1 37 37 37 0 114.149 -5.828 -0.009 -0.055 -0.411
C1 C2 #4 C3 37 37 37 0 114.149 -5.828 -0.009 -0.055 -0.411
C3 C2 #4 H2 37 37 5 0 122.926 2.355 -0.009 -0.014 0.250
H2 C2 #4 C3 5 37 37 0 122.926 2.355 -0.005 -0.008 0.279
C1 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250
H2 C2 #4 C1 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279
N1 C3 #5 C2 38 37 37 0 122.939 -3.200 0.013 0.048 -0.466
C2 C3 #5 N1 37 37 38 0 122.939 -3.200 -0.009 -0.031 -0.424
N1 C3 #5 H3 38 37 5 0 115.140 -0.448 0.013 -0.006 0.389
H3 C3 #5 N1 5 37 38 0 115.140 -0.448 0.000 0.000 0.267
C2 C3 #5 H3 37 37 5 0 121.921 1.350 -0.009 -0.008 0.250
H3 C3 #5 C2 5 37 37 0 121.921 1.350 0.000 0.000 0.279
N3 C1 #6 C2 38 37 37 0 122.940 -3.199 0.013 0.048 -0.466
C2 C1 #6 N3 37 37 38 0 122.940 -3.199 -0.009 -0.031 -0.424
N3 C1 #6 H1 38 37 5 0 115.138 -0.450 0.013 -0.006 0.389
H1 C1 #6 N3 5 37 38 0 115.138 -0.450 0.000 0.000 0.267
C2 C1 #6 H1 37 37 5 0 121.923 1.352 -0.009 -0.008 0.250
H1 C1 #6 C2 5 37 37 0 121.923 1.352 0.000 0.000 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.4293
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 C1 H2 #8 37 37 37 5 0.000 0.000 0.015
C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 0.000 0.000 0.015
N1 C3 C2 H3 #9 38 37 37 5 0.000 0.000 0.046
N1 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046
C2 C3 H3 N1 #1 37 37 5 38 0.000 0.000 0.046
N3 C1 C2 H1 #7 38 37 37 5 0.000 0.000 0.046
N3 C1 H1 C2 #4 38 37 5 37 0.000 0.000 0.046
C2 C1 H1 N3 #3 37 37 5 38 0.000 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C1 38 38 38 37 0 0.000 0.000 0.000 7.000 0.000
N1 C3 #5 C2 #4 C1 38 37 37 37 0 0.000 0.000 0.000 7.000 0.000
N1 C3 #5 C2 #4 H2 38 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N2 N1 #1 C3 #5 C2 38 38 37 37 0 0.000 0.000 0.000 7.000 0.000
N2 N1 #1 C3 #5 H3 38 38 37 5 0 179.999 0.000 0.000 7.000 0.000
N2 N3 #3 C1 #6 C2 38 38 37 37 0 0.000 0.000 0.000 7.000 0.000
N2 N3 #3 C1 #6 H1 38 38 37 5 0 180.000 0.000 0.000 7.000 0.000
N3 N2 #2 N1 #1 C3 38 38 38 37 0 0.000 0.000 0.000 7.000 0.000
N3 C1 #6 C2 #4 C3 38 37 37 37 0 0.000 0.000 0.000 7.000 0.000
N3 C1 #6 C2 #4 H2 38 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #6 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H1 C1 #6 C2 #4 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H2 C2 #4 C3 #5 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.655 10.747 16.859 -6.112 -14.402 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 N2 #2 2.723 3.059 4.609 -1.550 0.000 3.995 0.065
C3 #5 N3 #3 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065
C1 #6 N1 #1 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065
H1 #7 N1 #1 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032
H1 #7 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032
H1 #7 C3 #5 3.305 0.014 0.135 -0.121 1.782 3.793 0.025
H2 #8 N1 #1 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032
H2 #8 N3 #3 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032
H2 #8 H1 #7 2.525 0.034 0.158 -0.124 2.177 2.970 0.022
H3 #9 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032
H3 #9 N3 #3 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032
H3 #9 C1 #6 3.305 0.014 0.135 -0.121 1.782 3.793 0.025
H3 #9 H2 #8 2.525 0.034 0.158 -0.124 2.177 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIMRUL10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 7 O2 #3 7 O3 #4 6
N1 #5 10 C1 #6 22 C2 #7 22 C3 #8 22
C4 #9 3 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 3
C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 28 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O
N1 #5 NC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R
C4 #9 C=ON C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 COO
C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HNCO H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430
N1 #5 -0.579 C1 #6 0.149 C2 #7 0.127 C3 #8 -0.200
C4 #9 0.544 C5 #10 0.086 C6 #11 -0.150 C7 #12 -0.150
C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 0.720
C12 #17 0.280 H1 #18 0.100 H2 #19 0.100 H3 #20 0.100
H4 #21 0.370 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.87555
Bond Stretching 3.33912
Angle Bending 4.32390
Out-of-Plane Bending -0.85361
Stretch-Bend -0.42321
Bond Torsion
Rotatable Bonds 5.58412
Ring Bonds 4.98963
Total Torsion 10.57375
Nonbonded
vdW Repulsion 54.19972
vdW Attraction -29.49804
Net vdW 24.70168
Electrostatic -1.78608
RMS gradient = 2.37E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C2 #7 12 22 0 1.742 1.750 -0.008 0.014 3.056
O1 #2 C4 #9 7 3 0 1.225 1.222 0.003 0.009 12.950
O2 #3 C11 #16 7 3 0 1.223 1.222 0.001 0.001 12.950
O3 #4 C11 #16 6 3 0 1.366 1.355 0.011 0.046 5.801
O3 #4 C12 #17 6 1 0 1.427 1.418 0.009 0.030 5.047
N1 #5 C1 #6 10 22 0 1.462 1.418 0.044 0.640 4.970
N1 #5 C4 #9 10 3 0 1.382 1.369 0.013 0.072 5.829
N1 #5 H4 #21 10 28 0 1.014 1.015 -0.001 0.000 6.663
C1 #6 C2 #7 22 22 0 1.521 1.499 0.022 0.138 3.969
C1 #6 C3 #8 22 22 0 1.524 1.499 0.025 0.174 3.969
C1 #6 C11 #16 22 3 0 1.509 1.465 0.044 0.587 4.593
C2 #7 C3 #8 22 22 0 1.490 1.499 -0.009 0.021 3.969
C2 #7 H3 #20 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #8 H1 #18 22 5 0 1.083 1.082 0.001 0.001 5.191
C3 #8 H2 #19 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #9 C5 #10 3 37 1 1.489 1.457 0.032 0.310 4.488
C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.269 5.573
C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573
C6 #11 C7 #12 37 37 0 1.396 1.374 0.022 0.181 5.573
C6 #11 H5 #22 37 5 0 1.089 1.084 0.005 0.008 5.306
C7 #12 C8 #13 37 37 0 1.394 1.374 0.020 0.158 5.573
C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #13 C9 #14 37 37 0 1.395 1.374 0.021 0.169 5.573
C8 #13 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #14 C10 #15 37 37 0 1.397 1.374 0.023 0.204 5.573
C9 #14 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #15 H9 #26 37 5 0 1.086 1.084 0.002 0.002 5.306
C12 #17 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #17 H11 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #17 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3391
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C11 O3 #4 C12 3 6 1 0 113.365 108.055 5.310 0.549 0.923
C1 N1 #5 C4 22 10 3 0 120.681 120.929 -0.248 0.001 0.975
C1 N1 #5 H4 22 10 28 0 115.297 119.583 -4.286 0.251 0.605
C4 N1 #5 H4 3 10 28 0 117.212 120.277 -3.065 0.121 0.575
N1 C1 #6 C2 10 22 22 0 116.842 121.411 -4.569 0.433 0.916
N1 C1 #6 C3 10 22 22 0 118.977 121.411 -2.434 0.121 0.916
N1 C1 #6 C11 10 22 3 0 114.976 117.750 -2.774 0.170 0.987
C2 C1 #6 C3 22 22 22 3 58.596 60.000 -1.404 0.007 0.171
C2 C1 #6 C11 22 22 3 0 117.834 119.252 -1.418 0.038 0.861
C3 C1 #6 C11 22 22 3 0 118.090 119.252 -1.162 0.026 0.861
CL1 C2 #7 C1 12 22 22 0 122.029 117.971 4.058 0.324 0.925
CL1 C2 #7 C3 12 22 22 0 119.844 117.971 1.873 0.070 0.925
CL1 C2 #7 H3 12 22 5 0 110.083 109.865 0.218 0.001 0.620
C1 C2 #7 C3 22 22 22 3 60.796 60.000 0.796 0.002 0.171
C1 C2 #7 H3 22 22 5 0 118.682 117.875 0.807 0.008 0.583
C3 C2 #7 H3 22 22 5 0 117.809 117.875 -0.066 0.000 0.583
C1 C3 #8 C2 22 22 22 3 60.608 60.000 0.608 0.001 0.171
C1 C3 #8 H1 22 22 5 0 117.820 117.875 -0.055 0.000 0.583
C1 C3 #8 H2 22 22 5 0 117.919 117.875 0.044 0.000 0.583
C2 C3 #8 H1 22 22 5 0 118.450 117.875 0.575 0.004 0.583
C2 C3 #8 H2 22 22 5 0 119.073 117.875 1.198 0.018 0.583
H1 C3 #8 H2 5 22 5 0 113.328 114.938 -1.610 0.014 0.242
O1 C4 #9 N1 7 3 10 0 123.554 127.152 -3.598 0.264 0.907
O1 C4 #9 C5 7 3 37 1 120.293 119.968 0.325 0.002 0.734
N1 C4 #9 C5 10 3 37 1 116.130 112.495 3.635 0.311 1.101
C4 C5 #10 C6 3 37 37 1 118.308 114.475 3.833 0.250 0.798
C4 C5 #10 C10 3 37 37 1 122.050 114.475 7.575 0.951 0.798
C6 C5 #10 C10 37 37 37 0 119.633 119.977 -0.344 0.002 0.669
C5 C6 #11 C7 37 37 37 0 120.194 119.977 0.217 0.001 0.669
C5 C6 #11 H5 37 37 5 0 120.192 120.571 -0.379 0.002 0.563
C7 C6 #11 H5 37 37 5 0 119.614 120.571 -0.957 0.011 0.563
C6 C7 #12 C8 37 37 37 0 119.978 119.977 0.001 0.000 0.669
C6 C7 #12 H6 37 37 5 0 119.911 120.571 -0.660 0.005 0.563
C8 C7 #12 H6 37 37 5 0 120.110 120.571 -0.461 0.003 0.563
C7 C8 #13 C9 37 37 37 0 120.112 119.977 0.135 0.000 0.669
C7 C8 #13 H7 37 37 5 0 119.881 120.571 -0.690 0.006 0.563
C9 C8 #13 H7 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C8 C9 #14 C10 37 37 37 0 120.125 119.977 0.148 0.000 0.669
C8 C9 #14 H8 37 37 5 0 119.791 120.571 -0.780 0.008 0.563
C10 C9 #14 H8 37 37 5 0 120.081 120.571 -0.490 0.003 0.563
C5 C10 #15 C9 37 37 37 0 119.946 119.977 -0.031 0.000 0.669
C5 C10 #15 H9 37 37 5 0 121.360 120.571 0.789 0.008 0.563
C9 C10 #15 H9 37 37 5 0 118.671 120.571 -1.900 0.045 0.563
O2 C11 #16 O3 7 3 6 0 125.706 124.425 1.281 0.041 1.155
O2 C11 #16 C1 7 3 22 0 123.473 121.851 1.622 0.062 1.093
O3 C11 #16 C1 6 3 22 0 110.817 110.826 -0.009 0.000 1.276
O3 C12 #17 H10 6 1 5 0 110.544 108.577 1.967 0.065 0.781
O3 C12 #17 H11 6 1 5 0 108.032 108.577 -0.545 0.005 0.781
O3 C12 #17 H12 6 1 5 0 110.550 108.577 1.973 0.066 0.781
H10 C12 #17 H11 5 1 5 0 108.399 108.836 -0.437 0.002 0.516
H10 C12 #17 H12 5 1 5 0 110.824 108.836 1.988 0.044 0.516
H11 C12 #17 H12 5 1 5 0 108.396 108.836 -0.440 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 4.3239
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C11 O3 #4 C12 3 6 1 0 113.365 5.310 0.011 0.035 0.252
C12 O3 #4 C11 1 6 3 0 113.365 5.310 0.009 -0.019 -0.153
C1 N1 #5 C4 22 10 3 0 120.681 -0.248 0.044 -0.008 0.300
C4 N1 #5 C1 3 10 22 0 120.681 -0.248 0.013 -0.002 0.300
C1 N1 #5 H4 22 10 28 0 115.297 -4.286 0.044 -0.143 0.300
H4 N1 #5 C1 28 10 22 0 115.297 -4.286 -0.001 0.001 0.100
C4 N1 #5 H4 3 10 28 0 117.212 -3.065 0.013 -0.014 0.137
H4 N1 #5 C4 28 10 3 0 117.212 -3.065 -0.001 0.000 0.066
N1 C1 #6 C2 10 22 22 0 116.842 -4.569 0.044 -0.152 0.300
C2 C1 #6 N1 22 22 10 0 116.842 -4.569 0.022 -0.077 0.300
N1 C1 #6 C3 10 22 22 0 118.977 -2.434 0.044 -0.081 0.300
C3 C1 #6 N1 22 22 10 0 118.977 -2.434 0.025 -0.046 0.300
N1 C1 #6 C11 10 22 3 0 114.976 -2.774 0.044 -0.092 0.300
C11 C1 #6 N1 3 22 10 0 114.976 -2.774 0.044 -0.092 0.300
C2 C1 #6 C11 22 22 3 0 117.834 -1.418 0.022 -0.024 0.300
C11 C1 #6 C2 3 22 22 0 117.834 -1.418 0.044 -0.047 0.300
C3 C1 #6 C11 22 22 3 0 118.090 -1.162 0.025 -0.022 0.300
C11 C1 #6 C3 3 22 22 0 118.090 -1.162 0.044 -0.039 0.300
CL1 C2 #7 C1 12 22 22 0 122.029 4.058 -0.008 -0.040 0.500
C1 C2 #7 CL1 22 22 12 0 122.029 4.058 0.022 0.069 0.300
CL1 C2 #7 C3 12 22 22 0 119.844 1.873 -0.008 -0.019 0.500
C3 C2 #7 CL1 22 22 12 0 119.844 1.873 -0.009 -0.012 0.300
CL1 C2 #7 H3 12 22 5 0 110.083 0.218 -0.008 -0.002 0.350
H3 C2 #7 CL1 5 22 12 0 110.083 0.218 0.000 0.000 0.050
C1 C2 #7 H3 22 22 5 0 118.682 0.807 0.022 0.005 0.108
H3 C2 #7 C1 5 22 22 0 118.682 0.807 0.000 0.000 0.181
C3 C2 #7 H3 22 22 5 0 117.809 -0.066 -0.009 0.000 0.108
H3 C2 #7 C3 5 22 22 0 117.809 -0.066 0.000 0.000 0.181
C1 C3 #8 H1 22 22 5 0 117.820 -0.055 0.025 0.000 0.108
H1 C3 #8 C1 5 22 22 0 117.820 -0.055 0.001 0.000 0.181
C1 C3 #8 H2 22 22 5 0 117.919 0.044 0.025 0.000 0.108
H2 C3 #8 C1 5 22 22 0 117.919 0.044 0.003 0.000 0.181
C2 C3 #8 H1 22 22 5 0 118.450 0.575 -0.009 -0.001 0.108
H1 C3 #8 C2 5 22 22 0 118.450 0.575 0.001 0.000 0.181
C2 C3 #8 H2 22 22 5 0 119.073 1.198 -0.009 -0.003 0.108
H2 C3 #8 C2 5 22 22 0 119.073 1.198 0.003 0.001 0.181
H1 C3 #8 H2 5 22 5 0 113.328 -1.610 0.001 -0.001 0.254
H2 C3 #8 H1 5 22 5 0 113.328 -1.610 0.003 -0.003 0.254
O1 C4 #9 N1 7 3 10 0 123.554 -3.598 0.003 -0.022 0.771
N1 C4 #9 O1 10 3 7 0 123.554 -3.598 0.013 -0.042 0.353
O1 C4 #9 C5 7 3 37 2 120.293 0.325 0.003 0.002 0.707
C5 C4 #9 O1 37 3 7 2 120.293 0.325 0.032 0.000 0.007
N1 C4 #9 C5 10 3 37 2 116.130 3.635 0.013 0.036 0.300
C5 C4 #9 N1 37 3 10 2 116.130 3.635 0.032 0.088 0.300
C4 C5 #10 C6 3 37 37 1 118.308 3.833 0.032 0.055 0.179
C6 C5 #10 C4 37 37 3 1 118.308 3.833 0.027 0.056 0.217
C4 C5 #10 C10 3 37 37 1 122.050 7.575 0.032 0.109 0.179
C10 C5 #10 C4 37 37 3 1 122.050 7.575 0.027 0.113 0.217
C6 C5 #10 C10 37 37 37 0 119.633 -0.344 0.027 0.009 -0.411
C10 C5 #10 C6 37 37 37 0 119.633 -0.344 0.027 0.010 -0.411
C5 C6 #11 C7 37 37 37 0 120.194 0.217 0.027 -0.006 -0.411
C7 C6 #11 C5 37 37 37 0 120.194 0.217 0.022 -0.005 -0.411
C5 C6 #11 H5 37 37 5 0 120.192 -0.379 0.027 -0.006 0.250
H5 C6 #11 C5 5 37 37 0 120.192 -0.379 0.005 -0.001 0.279
C7 C6 #11 H5 37 37 5 0 119.614 -0.957 0.022 -0.013 0.250
H5 C6 #11 C7 5 37 37 0 119.614 -0.957 0.005 -0.003 0.279
C6 C7 #12 C8 37 37 37 0 119.978 0.001 0.022 0.000 -0.411
C8 C7 #12 C6 37 37 37 0 119.978 0.001 0.020 0.000 -0.411
C6 C7 #12 H6 37 37 5 0 119.911 -0.660 0.022 -0.009 0.250
H6 C7 #12 C6 5 37 37 0 119.911 -0.660 0.003 -0.002 0.279
C8 C7 #12 H6 37 37 5 0 120.110 -0.461 0.020 -0.006 0.250
H6 C7 #12 C8 5 37 37 0 120.110 -0.461 0.003 -0.001 0.279
C7 C8 #13 C9 37 37 37 0 120.112 0.135 0.020 -0.003 -0.411
C9 C8 #13 C7 37 37 37 0 120.112 0.135 0.021 -0.003 -0.411
C7 C8 #13 H7 37 37 5 0 119.881 -0.690 0.020 -0.009 0.250
H7 C8 #13 C7 5 37 37 0 119.881 -0.690 0.004 -0.002 0.279
C9 C8 #13 H7 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250
H7 C8 #13 C9 5 37 37 0 120.004 -0.567 0.004 -0.001 0.279
C8 C9 #14 C10 37 37 37 0 120.125 0.148 0.021 -0.003 -0.411
C10 C9 #14 C8 37 37 37 0 120.125 0.148 0.023 -0.004 -0.411
C8 C9 #14 H8 37 37 5 0 119.791 -0.780 0.021 -0.010 0.250
H8 C9 #14 C8 5 37 37 0 119.791 -0.780 0.004 -0.002 0.279
C10 C9 #14 H8 37 37 5 0 120.081 -0.490 0.023 -0.007 0.250
H8 C9 #14 C10 5 37 37 0 120.081 -0.490 0.004 -0.001 0.279
C5 C10 #15 C9 37 37 37 0 119.946 -0.031 0.027 0.001 -0.411
C9 C10 #15 C5 37 37 37 0 119.946 -0.031 0.023 0.001 -0.411
C5 C10 #15 H9 37 37 5 0 121.360 0.789 0.027 0.014 0.250
H9 C10 #15 C5 5 37 37 0 121.360 0.789 0.002 0.001 0.279
C9 C10 #15 H9 37 37 5 0 118.671 -1.900 0.023 -0.028 0.250
H9 C10 #15 C9 5 37 37 0 118.671 -1.900 0.002 -0.003 0.279
O2 C11 #16 O3 7 3 6 0 125.706 1.281 0.001 0.002 0.578
O3 C11 #16 O2 6 3 7 0 125.706 1.281 0.011 0.017 0.494
O2 C11 #16 C1 7 3 22 0 123.473 1.622 0.001 0.001 0.300
C1 C11 #16 O2 22 3 7 0 123.473 1.622 0.044 0.054 0.300
O3 C11 #16 C1 6 3 22 0 110.817 -0.009 0.011 0.000 0.300
C1 C11 #16 O3 22 3 6 0 110.817 -0.009 0.044 0.000 0.300
O3 C12 #17 H10 6 1 5 0 110.544 1.967 0.009 0.020 0.436
H10 C12 #17 O3 5 1 6 0 110.544 1.967 0.002 0.000 0.013
O3 C12 #17 H11 6 1 5 0 108.032 -0.545 0.009 -0.006 0.436
H11 C12 #17 O3 5 1 6 0 108.032 -0.545 0.000 0.000 0.013
O3 C12 #17 H12 6 1 5 0 110.550 1.973 0.009 0.020 0.436
H12 C12 #17 O3 5 1 6 0 110.550 1.973 0.002 0.000 0.013
H10 C12 #17 H11 5 1 5 0 108.399 -0.437 0.002 0.000 0.115
H11 C12 #17 H10 5 1 5 0 108.399 -0.437 0.000 0.000 0.115
H10 C12 #17 H12 5 1 5 0 110.824 1.988 0.002 0.001 0.115
H12 C12 #17 H10 5 1 5 0 110.824 1.988 0.002 0.001 0.115
H11 C12 #17 H12 5 1 5 0 108.396 -0.440 0.000 0.000 0.115
H12 C12 #17 H11 5 1 5 0 108.396 -0.440 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4232
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 H4 #21 22 10 3 28 -26.622 -0.311 -0.020
C1 N1 H4 C4 #9 22 10 28 3 25.230 -0.279 -0.020
C4 N1 H4 C1 #6 3 10 28 22 -25.680 -0.289 -0.020
O1 C4 N1 C5 #10 7 3 10 37 1.556 0.006 0.116
O1 C4 C5 N1 #5 7 3 37 10 -1.502 0.006 0.116
N1 C4 C5 O1 #2 10 3 37 7 1.444 0.005 0.116
C4 C5 C6 C10 #15 3 37 37 37 0.905 0.000 0.027
C4 C5 C10 C6 #11 3 37 37 37 -0.940 0.001 0.027
C6 C5 C10 C4 #9 37 37 37 3 0.917 0.000 0.027
C5 C6 C7 H5 #22 37 37 37 5 0.073 0.000 0.015
C5 C6 H5 C7 #12 37 37 5 37 -0.073 0.000 0.015
C7 C6 H5 C5 #10 37 37 5 37 0.072 0.000 0.015
C6 C7 C8 H6 #23 37 37 37 5 -0.250 0.000 0.015
C6 C7 H6 C8 #13 37 37 5 37 0.249 0.000 0.015
C8 C7 H6 C6 #11 37 37 5 37 -0.250 0.000 0.015
C7 C8 C9 H7 #24 37 37 37 5 -0.564 0.000 0.015
C7 C8 H7 C9 #14 37 37 5 37 0.562 0.000 0.015
C9 C8 H7 C7 #12 37 37 5 37 -0.563 0.000 0.015
C8 C9 C10 H8 #25 37 37 37 5 -0.572 0.000 0.015
C8 C9 H8 C10 #15 37 37 5 37 0.570 0.000 0.015
C10 C9 H8 C8 #13 37 37 5 37 -0.572 0.000 0.015
C5 C10 C9 H9 #26 37 37 37 5 1.541 0.001 0.015
C5 C10 H9 C9 #14 37 37 5 37 -1.563 0.001 0.015
C9 C10 H9 C5 #10 37 37 5 37 1.522 0.001 0.015
O2 C11 O3 C1 #6 7 3 6 22 -0.686 0.001 0.130
O2 C11 C1 O3 #4 7 3 22 6 0.667 0.001 0.130
O3 C11 C1 O2 #3 6 3 22 7 -0.596 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8536
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C2 #7 C1 #6 N1 12 22 22 10 0 142.070 0.166 0.000 0.000 0.236
CL1 C2 #7 C1 #6 C3 12 22 22 22 0 -108.832 0.216 0.000 0.000 0.236
CL1 C2 #7 C1 #6 C11 12 22 22 3 0 -1.283 0.236 0.000 0.000 0.236
CL1 C2 #7 C3 #8 C1 12 22 22 22 0 112.320 0.227 0.000 0.000 0.236
CL1 C2 #7 C3 #8 H1 12 22 22 5 0 -139.982 0.177 0.000 0.000 0.236
CL1 C2 #7 C3 #8 H2 12 22 22 5 0 4.759 0.232 0.000 0.000 0.236
O1 C4 #9 N1 #5 C1 7 3 10 22 0 -8.902 0.144 0.000 6.000 0.000
O1 C4 #9 N1 #5 H4 7 3 10 28 0 -158.645 0.581 1.435 4.975 -0.454
O1 C4 #9 C5 #10 C6 7 3 37 37 1 25.374 0.414 0.000 2.256 0.000
O1 C4 #9 C5 #10 C10 7 3 37 37 1 -153.559 0.447 0.000 2.256 0.000
O2 C11 #16 O3 #4 C12 7 3 6 1 0 -0.019 -0.253 0.682 7.184 -0.935
O2 C11 #16 C1 #6 N1 7 3 22 10 0 133.180 0.567 0.000 0.400 0.400
O2 C11 #16 C1 #6 C2 7 3 22 22 0 -82.801 0.520 0.000 0.400 0.400
O2 C11 #16 C1 #6 C3 7 3 22 22 0 -15.514 0.366 0.000 0.400 0.400
O3 C11 #16 C1 #6 N1 6 3 22 10 0 -47.534 0.000 0.000 0.000 0.000
O3 C11 #16 C1 #6 C2 6 3 22 22 0 96.485 0.000 0.000 0.000 0.000
O3 C11 #16 C1 #6 C3 6 3 22 22 0 163.772 0.000 0.000 0.000 0.000
N1 C1 #6 C2 #7 C3 10 22 22 22 0 -109.098 0.217 0.000 0.000 0.236
N1 C1 #6 C2 #7 H3 10 22 22 5 0 -1.436 0.236 0.000 0.000 0.236
N1 C1 #6 C3 #8 C2 10 22 22 22 0 105.464 0.203 0.000 0.000 0.236
N1 C1 #6 C3 #8 H1 10 22 22 5 0 -3.258 0.234 0.000 0.000 0.236
N1 C1 #6 C3 #8 H2 10 22 22 5 0 -145.104 0.148 0.000 0.000 0.236
N1 C4 #9 C5 #10 C6 10 3 37 37 1 -152.953 0.517 0.000 2.500 0.000
N1 C4 #9 C5 #10 C10 10 3 37 37 1 28.114 0.555 0.000 2.500 0.000
C1 N1 #5 C4 #9 C5 22 10 3 37 2 169.365 0.204 0.000 6.000 0.000
C1 C2 #7 C3 #8 H1 22 22 22 5 0 107.699 0.212 0.000 0.000 0.236
C1 C2 #7 C3 #8 H2 22 22 22 5 0 -107.560 0.212 0.000 0.000 0.236
C1 C3 #8 C2 #7 H3 22 22 22 5 0 -109.075 0.217 0.000 0.000 0.236
C1 C11 #16 O3 #4 C12 22 3 6 1 0 -179.286 0.001 0.000 5.500 0.000
C2 C1 #6 N1 #5 C4 22 22 10 3 0 135.124 0.000 0.000 0.000 0.000
C2 C1 #6 N1 #5 H4 22 22 10 28 0 -74.587 0.000 0.000 0.000 0.000
C2 C1 #6 C3 #8 H1 22 22 22 5 0 -108.722 0.216 0.000 0.000 0.236
C2 C1 #6 C3 #8 H2 22 22 22 5 0 109.431 0.218 0.000 0.000 0.236
C2 C3 #8 C1 #6 C11 22 22 22 3 0 -107.112 0.210 0.000 0.000 0.236
C3 C1 #6 N1 #5 C4 22 22 10 3 0 67.912 0.000 0.000 0.000 0.000
C3 C1 #6 N1 #5 H4 22 22 10 28 0 -141.800 0.000 0.000 0.000 0.000
C3 C1 #6 C2 #7 H3 22 22 22 5 0 107.663 0.212 0.000 0.000 0.236
C3 C2 #7 C1 #6 C11 22 22 22 3 0 107.548 0.212 0.000 0.000 0.236
C4 N1 #5 C1 #6 C11 3 10 22 3 0 -80.487 0.000 0.000 0.000 0.000
C4 C5 #10 C6 #11 C7 3 37 37 37 0 179.829 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H5 3 37 37 5 0 -0.086 0.000 0.000 7.000 0.000
C4 C5 #10 C10 #15 C9 3 37 37 37 0 -179.921 0.000 0.000 7.000 0.000
C4 C5 #10 C10 #15 H9 3 37 37 5 0 1.883 0.008 0.000 7.000 0.000
C5 C4 #9 N1 #5 H4 37 3 10 28 2 19.622 0.677 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.449 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.839 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 C8 37 37 37 37 0 -0.350 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 H8 37 37 37 5 0 -179.689 0.000 0.000 7.000 0.000
C6 C5 #10 C10 #15 C9 37 37 37 37 0 1.160 0.003 0.000 7.000 0.000
C6 C5 #10 C10 #15 H9 37 37 37 5 0 -177.035 0.019 0.000 7.000 0.000
C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.370 0.000 0.000 7.000 0.000
C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 C10 37 37 37 37 0 -1.212 0.003 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.419 0.000 0.000 7.000 0.000
C7 C8 #13 C9 #14 H8 37 37 37 5 0 178.922 0.002 0.000 7.000 0.000
C8 C7 #12 C6 #11 H5 37 37 37 5 0 -179.635 0.000 0.000 7.000 0.000
C8 C9 #14 C10 #15 H9 37 37 37 5 0 177.894 0.009 0.000 7.000 0.000
C9 C8 #13 C7 #12 H6 37 37 37 5 0 -179.342 0.001 0.000 7.000 0.000
C10 C5 #10 C6 #11 H5 37 37 37 5 0 178.873 0.003 0.000 7.000 0.000
C10 C9 #14 C8 #13 H7 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000
C11 O3 #4 C12 #17 H10 3 6 1 5 0 61.543 0.422 0.572 0.000 -0.304
C11 O3 #4 C12 #17 H11 3 6 1 5 0 179.998 0.000 0.572 0.000 -0.304
C11 O3 #4 C12 #17 H12 3 6 1 5 0 -61.546 0.422 0.572 0.000 -0.304
C11 C1 #6 N1 #5 H4 3 22 10 28 0 69.802 0.000 0.000 0.000 0.000
C11 C1 #6 C2 #7 H3 3 22 22 5 0 -144.789 0.150 0.000 0.000 0.236
C11 C1 #6 C3 #8 H1 3 22 22 5 0 144.166 0.153 0.000 0.000 0.236
C11 C1 #6 C3 #8 H2 3 22 22 5 0 2.320 0.235 0.000 0.000 0.236
H1 C3 #8 C2 #7 H3 5 22 22 5 0 -1.376 0.236 0.000 0.000 0.236
H2 C3 #8 C2 #7 H3 5 22 22 5 0 143.365 0.158 0.000 0.000 0.236
H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.077 0.000 0.000 7.000 0.000
H6 C7 #12 C8 #13 H7 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000
H7 C8 #13 C9 #14 H8 5 37 37 5 0 -0.427 0.000 0.000 7.000 0.000
H8 C9 #14 C10 #15 H9 5 37 37 5 0 -1.445 0.004 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 10.5737
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.500 24.702 54.200 -29.498 -1.786 5.584
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 CL1 #1 3.548 -0.082 0.352 -0.433 11.956 3.845 0.128
O2 #3 O1 #2 3.840 -0.060 0.022 -0.082 27.738 3.493 0.076
O3 #4 CL1 #1 3.722 -0.124 0.214 -0.338 8.605 3.866 0.132
N1 #5 CL1 #1 4.070 -0.137 0.110 -0.247 7.955 3.995 0.139
N1 #5 O2 #3 3.535 -0.062 0.132 -0.194 22.930 3.717 0.070
N1 #5 O3 #4 2.815 1.066 1.965 -0.900 21.645 3.742 0.071
C1 #6 O1 #2 2.821 1.076 1.943 -0.867 -7.368 3.776 0.066
C2 #7 O1 #2 4.078 -0.055 0.024 -0.079 -5.837 3.776 0.066
C2 #7 O2 #3 3.299 0.032 0.349 -0.316 -5.396 3.776 0.066
C2 #7 O3 #4 3.338 0.021 0.333 -0.312 -4.024 3.799 0.067
C3 #8 O1 #2 3.167 0.148 0.560 -0.412 11.768 3.776 0.066
C3 #8 O2 #3 2.936 0.615 1.286 -0.670 9.507 3.776 0.066
C3 #8 O3 #4 3.754 -0.067 0.078 -0.145 5.631 3.799 0.067
C4 #9 O2 #3 4.032 -0.057 0.028 -0.085 -25.218 3.776 0.066
C4 #9 O3 #4 3.652 -0.063 0.111 -0.174 -20.976 3.799 0.067
C4 #9 C2 #7 3.700 -0.048 0.172 -0.220 4.597 3.984 0.068
C4 #9 C3 #8 3.232 0.314 0.842 -0.528 -8.254 3.984 0.068
C5 #10 C1 #6 3.798 -0.046 0.172 -0.219 0.831 4.095 0.067
C5 #10 C3 #8 4.651 -0.045 0.013 -0.058 -1.218 4.095 0.067
C6 #11 O1 #2 2.822 1.555 2.568 -1.013 7.415 3.916 0.061
C6 #11 N1 #5 3.663 -0.022 0.242 -0.264 5.826 4.055 0.068
C7 #12 O1 #2 4.204 -0.052 0.024 -0.076 6.675 3.916 0.061
C7 #12 C4 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067
C8 #13 C4 #9 4.285 -0.062 0.037 -0.099 -6.248 4.095 0.067
C8 #13 C5 #10 2.797 3.932 5.776 -1.843 -1.131 4.193 0.068
C9 #14 N1 #5 4.278 -0.062 0.034 -0.096 6.664 4.055 0.068
C9 #14 C4 #9 3.803 -0.047 0.170 -0.217 -5.273 4.095 0.067
C9 #14 C6 #11 2.792 4.005 5.871 -1.866 1.972 4.193 0.068
C10 #15 O1 #2 3.593 -0.034 0.179 -0.214 5.846 3.916 0.061
C10 #15 N1 #5 2.903 1.873 3.052 -1.179 7.326 4.055 0.068
C10 #15 C1 #6 4.364 -0.059 0.029 -0.088 -1.681 4.095 0.067
C10 #15 C7 #12 2.796 3.948 5.797 -1.848 1.969 4.193 0.068
C11 #16 CL1 #1 3.153 1.200 2.556 -1.357 -12.724 4.038 0.136
C11 #16 O1 #2 3.424 -0.026 0.223 -0.248 -39.228 3.776 0.066
C11 #16 C4 #9 3.258 0.269 0.770 -0.501 29.480 3.984 0.068
C11 #16 C5 #10 4.492 -0.053 0.020 -0.073 4.538 4.095 0.067
C12 #17 CL1 #1 4.606 -0.088 0.023 -0.111 -4.539 4.017 0.136
C12 #17 O2 #3 2.664 1.978 3.183 -1.205 -14.644 3.747 0.067
C12 #17 N1 #5 4.182 -0.061 0.030 -0.091 -12.722 3.914 0.070
C12 #17 C1 #6 3.673 -0.047 0.175 -0.222 2.791 3.961 0.068
H1 #18 CL1 #1 3.695 -0.053 0.056 -0.108 -1.512 3.713 0.053
H1 #18 O1 #2 2.958 -0.011 0.131 -0.142 -6.293 3.280 0.036
H1 #18 N1 #5 2.758 0.299 0.612 -0.313 -5.136 3.563 0.030
H1 #18 C4 #9 3.109 0.035 0.186 -0.151 5.717 3.633 0.027
H1 #18 C11 #16 3.503 -0.026 0.044 -0.070 5.047 3.633 0.027
H2 #19 CL1 #1 2.941 0.370 0.847 -0.477 -1.893 3.713 0.053
H2 #19 O2 #3 2.629 0.208 0.511 -0.304 -7.064 3.280 0.036
H2 #19 N1 #5 3.475 -0.029 0.041 -0.070 -4.091 3.563 0.030
H2 #19 C11 #16 2.768 0.345 0.665 -0.319 6.363 3.633 0.027
H3 #20 N1 #5 2.725 0.356 0.694 -0.338 -5.197 3.563 0.030
H3 #20 C4 #9 3.905 -0.023 0.011 -0.034 4.565 3.633 0.027
H3 #20 C11 #16 3.506 -0.026 0.043 -0.069 5.043 3.633 0.027
H3 #20 H1 #18 2.512 0.039 0.167 -0.128 0.972 2.970 0.022
H3 #20 H2 #19 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022
H4 #21 C2 #7 2.948 -0.004 0.133 -0.136 3.912 3.299 0.033
H4 #21 C3 #8 3.388 -0.032 0.023 -0.055 -5.360 3.299 0.033
H4 #21 C5 #10 2.567 0.453 0.842 -0.389 3.035 3.403 0.031
H4 #21 C10 #15 2.631 0.320 0.651 -0.332 -6.873 3.403 0.031
H4 #21 C11 #16 2.874 0.019 0.179 -0.161 22.689 3.299 0.033
H4 #21 H3 #20 2.955 -0.019 0.010 -0.029 4.089 2.792 0.021
H5 #22 O1 #2 2.551 0.339 0.708 -0.369 -10.916 3.280 0.036
H5 #22 C4 #9 2.680 0.529 0.922 -0.393 7.442 3.633 0.027
H5 #22 C8 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H5 #22 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H6 #23 C5 #10 3.408 -0.006 0.093 -0.099 0.931 3.793 0.025
H6 #23 C9 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #23 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H6 #23 H5 #22 2.476 0.056 0.197 -0.141 2.219 2.970 0.022
H7 #24 C5 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025
H7 #24 C6 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H7 #24 C10 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H7 #24 H6 #23 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
H8 #25 C5 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H8 #25 C6 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #25 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #25 H7 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H9 #26 N1 #5 2.657 0.498 0.895 -0.397 -10.653 3.563 0.030
H9 #26 C4 #9 2.777 0.330 0.643 -0.313 7.186 3.633 0.027
H9 #26 C6 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H9 #26 C7 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H9 #26 C8 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #26 H4 #21 2.250 0.110 0.281 -0.171 8.011 2.792 0.021
H9 #26 H8 #25 2.463 0.063 0.209 -0.145 2.230 2.970 0.022
H10 #27 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036
H10 #27 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027
H11 #28 C11 #16 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H12 #29 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036
H12 #29 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CINVIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32
O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32
N1 #9 45 N2 #10 45 N3 #11 45 C1 #12 3
C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 2
C6 #17 2 C7 #18 22 C8 #19 22 C9 #20 22
C10 #21 1 H2 #22 21 H3 #23 5 H5 #24 5
H7 #25 5 H81 #26 5 H82 #27 5 H91 #28 5
H92 #29 5 H101 #30 5 H102 #31 5 H103 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR O2 #2 OR O3 #3 O2N O4 #4 O2N
O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N
N1 #9 NO2 N2 #10 NO2 N3 #11 NO2 C1 #12 C=OR
C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 C=C
C6 #17 C=C C7 #18 CR3R C8 #19 CR3R C9 #20 CR3R
C10 #21 CR H2 #22 HOR H3 #23 HC H5 #24 HC
H7 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC
H92 #29 HC H101 #30 HC H102 #31 HC H103 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.680 O3 #3 -0.520 O4 #4 -0.520
O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520
N1 #9 0.800 N2 #10 0.800 N3 #11 0.836 C1 #12 0.495
C2 #13 0.341 C3 #14 0.240 C4 #15 0.473 C5 #16 -0.288
C6 #17 0.219 C7 #18 -0.195 C8 #19 -0.200 C9 #20 -0.200
C10 #21 0.000 H2 #22 0.400 H3 #23 0.000 H5 #24 0.150
H7 #25 0.100 H81 #26 0.100 H82 #27 0.100 H91 #28 0.100
H92 #29 0.100 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 C1 #12 0.000
C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000
C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000
C10 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H7 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 38.90984
Bond Stretching 6.60663
Angle Bending 10.94942
Out-of-Plane Bending 0.22330
Stretch-Bend 1.66675
Bond Torsion
Rotatable Bonds 5.90877
Ring Bonds 6.19604
Total Torsion 12.10481
Nonbonded
vdW Repulsion 88.34301
vdW Attraction -52.27371
Net vdW 36.06930
Electrostatic -28.71038
RMS gradient = 1.72E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #12 7 3 0 1.228 1.222 0.006 0.037 12.950
O2 #2 C2 #13 6 1 0 1.432 1.418 0.014 0.068 5.047
O2 #2 H2 #22 6 21 0 0.982 0.972 0.010 0.059 7.794
O3 #3 N1 #9 32 45 0 1.236 1.233 0.003 0.006 9.420
O4 #4 N1 #9 32 45 0 1.234 1.233 0.001 0.001 9.420
O5 #5 N2 #10 32 45 0 1.238 1.233 0.005 0.015 9.420
O6 #6 N2 #10 32 45 0 1.236 1.233 0.003 0.007 9.420
O7 #7 N3 #11 32 45 0 1.236 1.233 0.003 0.008 9.420
O8 #8 N3 #11 32 45 0 1.236 1.233 0.003 0.007 9.420
N1 #9 C3 #14 45 1 0 1.520 1.480 0.040 0.411 3.844
N2 #10 C4 #15 45 1 0 1.564 1.480 0.084 1.656 3.844
N3 #11 C6 #17 45 2 0 1.438 1.430 0.008 0.021 4.725
C1 #12 C2 #13 3 1 0 1.539 1.492 0.047 0.609 4.190
C1 #12 C6 #17 3 2 1 1.476 1.468 0.008 0.019 4.565
C2 #13 C3 #14 1 1 0 1.544 1.508 0.036 0.367 4.258
C2 #13 C10 #21 1 1 0 1.534 1.508 0.026 0.196 4.258
C3 #14 C4 #15 1 1 0 1.558 1.508 0.050 0.684 4.258
C3 #14 H3 #23 1 5 0 1.099 1.093 0.006 0.012 4.766
C4 #15 C5 #16 1 2 0 1.532 1.482 0.050 0.751 4.539
C4 #15 C7 #18 1 22 0 1.551 1.482 0.069 1.290 4.286
C5 #16 C6 #17 2 2 0 1.344 1.333 0.011 0.086 9.505
C5 #16 H5 #24 2 5 0 1.092 1.083 0.009 0.029 5.170
C7 #18 C8 #19 22 22 0 1.518 1.499 0.019 0.103 3.969
C7 #18 C9 #20 22 22 0 1.519 1.499 0.020 0.105 3.969
C7 #18 H7 #25 22 5 0 1.090 1.082 0.008 0.025 5.191
C8 #19 C9 #20 22 22 0 1.499 1.499 0.000 0.000 3.969
C8 #19 H81 #26 22 5 0 1.085 1.082 0.003 0.004 5.191
C8 #19 H82 #27 22 5 0 1.087 1.082 0.005 0.009 5.191
C9 #20 H91 #28 22 5 0 1.087 1.082 0.005 0.009 5.191
C9 #20 H92 #29 22 5 0 1.084 1.082 0.002 0.002 5.191
C10 #21 H101 #30 1 5 0 1.097 1.093 0.004 0.007 4.766
C10 #21 H102 #31 1 5 0 1.091 1.093 -0.002 0.002 4.766
C10 #21 H103 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 6.6066
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O2 #2 H2 1 6 21 0 107.663 106.503 1.160 0.023 0.793
O3 N1 #9 O4 32 45 32 0 125.764 128.036 -2.272 0.169 1.467
O3 N1 #9 C3 32 45 1 0 117.009 118.182 -1.173 0.038 1.260
O4 N1 #9 C3 32 45 1 0 117.210 118.182 -0.972 0.026 1.260
O5 N2 #10 O6 32 45 32 0 125.382 128.036 -2.654 0.231 1.467
O5 N2 #10 C4 32 45 1 0 116.211 118.182 -1.971 0.109 1.260
O6 N2 #10 C4 32 45 1 0 118.387 118.182 0.205 0.001 1.260
O7 N3 #11 O8 32 45 32 0 125.949 128.036 -2.087 0.142 1.467
O7 N3 #11 C6 32 45 2 0 117.384 118.082 -0.698 0.014 1.294
O8 N3 #11 C6 32 45 2 0 116.500 118.082 -1.582 0.072 1.294
O1 C1 #12 C2 7 3 1 0 120.132 124.410 -4.278 0.388 0.938
O1 C1 #12 C6 7 3 2 1 123.358 122.623 0.735 0.011 0.936
C2 C1 #12 C6 1 3 2 1 116.502 116.853 -0.351 0.003 1.106
O2 C2 #13 C1 6 1 3 0 110.500 104.112 6.388 0.451 0.528
O2 C2 #13 C3 6 1 1 0 109.511 108.133 1.378 0.041 0.992
O2 C2 #13 C10 6 1 1 0 104.497 108.133 -3.636 0.295 0.992
C1 C2 #13 C3 3 1 1 0 111.778 107.517 4.261 0.300 0.777
C1 C2 #13 C10 3 1 1 0 107.459 107.517 -0.058 0.000 0.777
C3 C2 #13 C10 1 1 1 0 112.846 109.608 3.238 0.191 0.851
N1 C3 #14 C2 45 1 1 0 106.839 105.028 1.811 0.085 1.197
N1 C3 #14 C4 45 1 1 0 110.083 105.028 5.055 0.647 1.197
N1 C3 #14 H3 45 1 5 0 104.294 105.197 -0.903 0.013 0.741
C2 C3 #14 C4 1 1 1 0 113.977 109.608 4.369 0.345 0.851
C2 C3 #14 H3 1 1 5 0 109.682 110.549 -0.867 0.011 0.636
C4 C3 #14 H3 1 1 5 0 111.424 110.549 0.875 0.011 0.636
N2 C4 #15 C3 45 1 1 0 107.593 105.028 2.565 0.170 1.197
N2 C4 #15 C5 45 1 2 0 109.550 103.978 5.572 0.806 1.232
N2 C4 #15 C7 45 1 22 0 104.495 106.181 -1.686 0.074 1.182
C3 C4 #15 C5 1 1 2 0 112.240 109.445 2.795 0.124 0.736
C3 C4 #15 C7 1 1 22 0 110.166 110.125 0.041 0.000 1.001
C5 C4 #15 C7 2 1 22 0 112.399 114.020 -1.621 0.055 0.942
C4 C5 #16 C6 1 2 2 0 123.455 122.141 1.314 0.025 0.672
C4 C5 #16 H5 1 2 5 0 116.995 120.108 -3.113 0.097 0.446
C6 C5 #16 H5 2 2 5 0 119.542 121.004 -1.462 0.025 0.535
N3 C6 #17 C1 45 2 3 1 118.421 112.401 6.020 0.820 1.077
N3 C6 #17 C5 45 2 2 0 117.989 109.231 8.758 1.885 1.194
C1 C6 #17 C5 3 2 2 1 123.466 111.297 12.169 1.619 0.545
C4 C7 #18 C8 1 22 22 0 120.977 118.246 2.731 0.140 0.871
C4 C7 #18 C9 1 22 22 0 124.720 118.246 6.474 0.764 0.871
C4 C7 #18 H7 1 22 5 0 111.500 111.788 -0.288 0.001 0.604
C8 C7 #18 C9 22 22 22 3 59.143 60.000 -0.857 0.003 0.171
C8 C7 #18 H7 22 22 5 0 114.214 117.875 -3.661 0.176 0.583
C9 C7 #18 H7 22 22 5 0 116.766 117.875 -1.109 0.016 0.583
C7 C8 #19 C9 22 22 22 3 60.433 60.000 0.433 0.001 0.171
C7 C8 #19 H81 22 22 5 0 120.322 117.875 2.447 0.075 0.583
C7 C8 #19 H82 22 22 5 0 117.867 117.875 -0.008 0.000 0.583
C9 C8 #19 H81 22 22 5 0 117.931 117.875 0.056 0.000 0.583
C9 C8 #19 H82 22 22 5 0 117.885 117.875 0.010 0.000 0.583
H81 C8 #19 H82 5 22 5 0 112.928 114.938 -2.010 0.022 0.242
C7 C9 #20 C8 22 22 22 3 60.423 60.000 0.423 0.001 0.171
C7 C9 #20 H91 22 22 5 0 117.959 117.875 0.084 0.000 0.583
C7 C9 #20 H92 22 22 5 0 121.709 117.875 3.834 0.183 0.583
C8 C9 #20 H91 22 22 5 0 117.301 117.875 -0.574 0.004 0.583
C8 C9 #20 H92 22 22 5 0 116.939 117.875 -0.936 0.011 0.583
H91 C9 #20 H92 5 22 5 0 112.842 114.938 -2.096 0.024 0.242
C2 C10 #21 H101 1 1 5 0 110.575 110.549 0.026 0.000 0.636
C2 C10 #21 H102 1 1 5 0 112.968 110.549 2.419 0.080 0.636
C2 C10 #21 H103 1 1 5 0 111.031 110.549 0.482 0.003 0.636
H101 C10 #21 H102 5 1 5 0 106.590 108.836 -2.246 0.058 0.516
H101 C10 #21 H103 5 1 5 0 106.328 108.836 -2.508 0.072 0.516
H102 C10 #21 H103 5 1 5 0 109.042 108.836 0.206 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 10.9494
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O2 #2 H2 1 6 21 0 107.663 1.160 0.014 0.010 0.256
H2 O2 #2 C2 21 6 1 0 107.663 1.160 0.010 0.004 0.143
O3 N1 #9 O4 32 45 32 0 125.764 -2.272 0.003 -0.005 0.300
O4 N1 #9 O3 32 45 32 0 125.764 -2.272 0.001 -0.001 0.300
O3 N1 #9 C3 32 45 1 0 117.009 -1.173 0.003 -0.003 0.300
C3 N1 #9 O3 1 45 32 0 117.009 -1.173 0.040 -0.035 0.300
O4 N1 #9 C3 32 45 1 0 117.210 -0.972 0.001 -0.001 0.300
C3 N1 #9 O4 1 45 32 0 117.210 -0.972 0.040 -0.029 0.300
O5 N2 #10 O6 32 45 32 0 125.382 -2.654 0.005 -0.010 0.300
O6 N2 #10 O5 32 45 32 0 125.382 -2.654 0.003 -0.006 0.300
O5 N2 #10 C4 32 45 1 0 116.211 -1.971 0.005 -0.007 0.300
C4 N2 #10 O5 1 45 32 0 116.211 -1.971 0.084 -0.125 0.300
O6 N2 #10 C4 32 45 1 0 118.387 0.205 0.003 0.001 0.300
C4 N2 #10 O6 1 45 32 0 118.387 0.205 0.084 0.013 0.300
O7 N3 #11 O8 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300
O8 N3 #11 O7 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300
O7 N3 #11 C6 32 45 2 0 117.384 -0.698 0.003 -0.002 0.300
C6 N3 #11 O7 2 45 32 0 117.384 -0.698 0.008 -0.004 0.300
O8 N3 #11 C6 32 45 2 0 116.500 -1.582 0.003 -0.004 0.300
C6 N3 #11 O8 2 45 32 0 116.500 -1.582 0.008 -0.009 0.300
O1 C1 #12 C2 7 3 1 0 120.132 -4.278 0.006 -0.059 0.856
C2 C1 #12 O1 1 3 7 0 120.132 -4.278 0.047 -0.078 0.154
O1 C1 #12 C6 7 3 2 1 123.358 0.735 0.006 0.009 0.794
C6 C1 #12 O1 2 3 7 1 123.358 0.735 0.008 0.003 0.214
C2 C1 #12 C6 1 3 2 2 116.502 -0.351 0.047 -0.010 0.246
C6 C1 #12 C2 2 3 1 2 116.502 -0.351 0.008 -0.003 0.409
O2 C2 #13 C1 6 1 3 0 110.500 6.388 0.014 0.102 0.456
C1 C2 #13 O2 3 1 6 0 110.500 6.388 0.047 -0.027 -0.036
O2 C2 #13 C3 6 1 1 0 109.511 1.378 0.014 0.020 0.417
C3 C2 #13 O2 1 1 6 0 109.511 1.378 0.036 0.021 0.173
O2 C2 #13 C10 6 1 1 0 104.497 -3.636 0.014 -0.053 0.417
C10 C2 #13 O2 1 1 6 0 104.497 -3.636 0.026 -0.041 0.173
C1 C2 #13 C3 3 1 1 0 111.778 4.261 0.047 0.046 0.092
C3 C2 #13 C1 1 1 3 0 111.778 4.261 0.036 0.081 0.211
C1 C2 #13 C10 3 1 1 0 107.459 -0.058 0.047 -0.001 0.092
C10 C2 #13 C1 1 1 3 0 107.459 -0.058 0.026 -0.001 0.211
C3 C2 #13 C10 1 1 1 0 112.846 3.238 0.036 0.060 0.206
C10 C2 #13 C3 1 1 1 0 112.846 3.238 0.026 0.043 0.206
N1 C3 #14 C2 45 1 1 0 106.839 1.811 0.040 0.055 0.300
C2 C3 #14 N1 1 1 45 0 106.839 1.811 0.036 0.049 0.300
N1 C3 #14 C4 45 1 1 0 110.083 5.055 0.040 0.153 0.300
C4 C3 #14 N1 1 1 45 0 110.083 5.055 0.050 0.189 0.300
N1 C3 #14 H3 45 1 5 0 104.294 -0.903 0.040 -0.027 0.300
H3 C3 #14 N1 5 1 45 0 104.294 -0.903 0.006 -0.001 0.100
C2 C3 #14 C4 1 1 1 0 113.977 4.369 0.036 0.081 0.206
C4 C3 #14 C2 1 1 1 0 113.977 4.369 0.050 0.112 0.206
C2 C3 #14 H3 1 1 5 0 109.682 -0.867 0.036 -0.018 0.227
H3 C3 #14 C2 5 1 1 0 109.682 -0.867 0.006 -0.001 0.070
C4 C3 #14 H3 1 1 5 0 111.424 0.875 0.050 0.025 0.227
H3 C3 #14 C4 5 1 1 0 111.424 0.875 0.006 0.001 0.070
N2 C4 #15 C3 45 1 1 0 107.593 2.565 0.084 0.162 0.300
C3 C4 #15 N2 1 1 45 0 107.593 2.565 0.050 0.096 0.300
N2 C4 #15 C5 45 1 2 0 109.550 5.572 0.084 0.353 0.300
C5 C4 #15 N2 2 1 45 0 109.550 5.572 0.050 0.212 0.300
N2 C4 #15 C7 45 1 22 0 104.495 -1.686 0.084 -0.107 0.300
C7 C4 #15 N2 22 1 45 0 104.495 -1.686 0.069 -0.088 0.300
C3 C4 #15 C5 1 1 2 0 112.240 2.795 0.050 0.047 0.136
C5 C4 #15 C3 2 1 1 0 112.240 2.795 0.050 0.070 0.197
C3 C4 #15 C7 1 1 22 0 110.166 0.041 0.050 0.002 0.300
C7 C4 #15 C3 22 1 1 0 110.166 0.041 0.069 0.002 0.300
C5 C4 #15 C7 2 1 22 0 112.399 -1.621 0.050 -0.062 0.300
C7 C4 #15 C5 22 1 2 0 112.399 -1.621 0.069 -0.085 0.300
C4 C5 #16 C6 1 2 2 0 123.455 1.314 0.050 0.034 0.203
C6 C5 #16 C4 2 2 1 0 123.455 1.314 0.011 0.008 0.207
C4 C5 #16 H5 1 2 5 0 116.995 -3.113 0.050 -0.085 0.215
H5 C5 #16 C4 5 2 1 0 116.995 -3.113 0.009 -0.009 0.128
C6 C5 #16 H5 2 2 5 0 119.542 -1.462 0.011 -0.009 0.207
H5 C5 #16 C6 5 2 2 0 119.542 -1.462 0.009 -0.005 0.157
N3 C6 #17 C1 45 2 3 1 118.421 6.020 0.008 0.036 0.300
C1 C6 #17 N3 3 2 45 1 118.421 6.020 0.008 0.035 0.300
N3 C6 #17 C5 45 2 2 0 117.989 8.758 0.008 0.053 0.300
C5 C6 #17 N3 2 2 45 0 117.989 8.758 0.011 0.075 0.300
C1 C6 #17 C5 3 2 2 2 123.466 12.169 0.008 0.026 0.112
C5 C6 #17 C1 2 2 3 2 123.466 12.169 0.011 0.054 0.155
C4 C7 #18 C8 1 22 22 0 120.977 2.731 0.069 0.095 0.199
C8 C7 #18 C4 22 22 1 0 120.977 2.731 0.019 0.005 0.039
C4 C7 #18 C9 1 22 22 0 124.720 6.474 0.069 0.224 0.199
C9 C7 #18 C4 22 22 1 0 124.720 6.474 0.020 0.012 0.039
C4 C7 #18 H7 1 22 5 0 111.500 -0.288 0.069 -0.003 0.067
H7 C7 #18 C4 5 22 1 0 111.500 -0.288 0.008 -0.001 0.174
C8 C7 #18 H7 22 22 5 0 114.214 -3.661 0.019 -0.019 0.108
H7 C7 #18 C8 5 22 22 0 114.214 -3.661 0.008 -0.014 0.181
C9 C7 #18 H7 22 22 5 0 116.766 -1.109 0.020 -0.006 0.108
H7 C7 #18 C9 5 22 22 0 116.766 -1.109 0.008 -0.004 0.181
C7 C8 #19 H81 22 22 5 0 120.322 2.447 0.019 0.013 0.108
H81 C8 #19 C7 5 22 22 0 120.322 2.447 0.003 0.004 0.181
C7 C8 #19 H82 22 22 5 0 117.867 -0.008 0.019 0.000 0.108
H82 C8 #19 C7 5 22 22 0 117.867 -0.008 0.005 0.000 0.181
C9 C8 #19 H81 22 22 5 0 117.931 0.056 0.000 0.000 0.108
H81 C8 #19 C9 5 22 22 0 117.931 0.056 0.003 0.000 0.181
C9 C8 #19 H82 22 22 5 0 117.885 0.010 0.000 0.000 0.108
H82 C8 #19 C9 5 22 22 0 117.885 0.010 0.005 0.000 0.181
H81 C8 #19 H82 5 22 5 0 112.928 -2.010 0.003 -0.004 0.254
H82 C8 #19 H81 5 22 5 0 112.928 -2.010 0.005 -0.006 0.254
C7 C9 #20 H91 22 22 5 0 117.959 0.084 0.020 0.000 0.108
H91 C9 #20 C7 5 22 22 0 117.959 0.084 0.005 0.000 0.181
C7 C9 #20 H92 22 22 5 0 121.709 3.834 0.020 0.020 0.108
H92 C9 #20 C7 5 22 22 0 121.709 3.834 0.002 0.004 0.181
C8 C9 #20 H91 22 22 5 0 117.301 -0.574 0.000 0.000 0.108
H91 C9 #20 C8 5 22 22 0 117.301 -0.574 0.005 -0.001 0.181
C8 C9 #20 H92 22 22 5 0 116.939 -0.936 0.000 0.000 0.108
H92 C9 #20 C8 5 22 22 0 116.939 -0.936 0.002 -0.001 0.181
H91 C9 #20 H92 5 22 5 0 112.842 -2.096 0.005 -0.007 0.254
H92 C9 #20 H91 5 22 5 0 112.842 -2.096 0.002 -0.003 0.254
C2 C10 #21 H101 1 1 5 0 110.575 0.026 0.026 0.000 0.227
H101 C10 #21 C2 5 1 1 0 110.575 0.026 0.004 0.000 0.070
C2 C10 #21 H102 1 1 5 0 112.968 2.419 0.026 0.036 0.227
H102 C10 #21 C2 5 1 1 0 112.968 2.419 -0.002 -0.001 0.070
C2 C10 #21 H103 1 1 5 0 111.031 0.482 0.026 0.007 0.227
H103 C10 #21 C2 5 1 1 0 111.031 0.482 0.003 0.000 0.070
H101 C10 #21 H102 5 1 5 0 106.590 -2.246 0.004 -0.003 0.115
H102 C10 #21 H101 5 1 5 0 106.590 -2.246 -0.002 0.001 0.115
H101 C10 #21 H103 5 1 5 0 106.328 -2.508 0.004 -0.003 0.115
H103 C10 #21 H101 5 1 5 0 106.328 -2.508 0.003 -0.002 0.115
H102 C10 #21 H103 5 1 5 0 109.042 0.206 -0.002 0.000 0.115
H103 C10 #21 H102 5 1 5 0 109.042 0.206 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.6667
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 N1 O4 C3 #14 32 45 32 1 -1.366 0.006 0.150
O3 N1 C3 O4 #4 32 45 1 32 1.244 0.005 0.150
O4 N1 C3 O3 #3 32 45 1 32 -1.246 0.005 0.150
O5 N2 O6 C4 #15 32 45 32 1 1.479 0.007 0.150
O5 N2 C4 O6 #6 32 45 1 32 -1.344 0.006 0.150
O6 N2 C4 O5 #5 32 45 1 32 1.370 0.006 0.150
O7 N3 O8 C6 #17 32 45 32 2 4.331 0.062 0.150
O7 N3 C6 O8 #8 32 45 2 32 -3.948 0.051 0.150
O8 N3 C6 O7 #7 32 45 2 32 3.917 0.050 0.150
O1 C1 C2 C6 #17 7 3 1 2 0.901 0.002 0.138
O1 C1 C6 C2 #13 7 3 2 1 -0.933 0.003 0.138
C2 C1 C6 O1 #1 1 3 2 7 0.871 0.002 0.138
C4 C5 C6 H5 #24 1 2 2 5 -0.910 0.000 0.013
C4 C5 H5 C6 #17 1 2 5 2 0.852 0.000 0.013
C6 C5 H5 C4 #15 2 2 5 1 -0.873 0.000 0.013
N3 C6 C1 C5 #16 45 2 3 2 3.454 0.005 0.020
N3 C6 C5 C1 #12 45 2 2 3 -3.440 0.005 0.020
C1 C6 C5 N3 #11 3 2 2 45 3.642 0.006 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2233
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #12 C2 #13 O2 7 3 1 6 0 23.166 -0.360 -0.395 0.730 -0.139
O1 C1 #12 C2 #13 C3 7 3 1 1 0 145.399 0.319 0.825 0.139 0.325
O1 C1 #12 C2 #13 C10 7 3 1 1 0 -90.272 0.714 0.825 0.139 0.325
O1 C1 #12 C6 #17 N3 7 3 2 45 1 13.869 0.144 0.000 2.500 0.000
O1 C1 #12 C6 #17 C5 7 3 2 2 1 -170.273 0.059 0.362 1.978 0.000
O2 C2 #13 C1 #12 C6 6 1 3 2 2 -157.840 0.176 0.000 0.500 0.350
O2 C2 #13 C3 #14 N1 6 1 1 45 0 51.266 0.015 0.000 0.000 0.300
O2 C2 #13 C3 #14 C4 6 1 1 1 0 173.087 0.038 -0.688 1.757 0.477
O2 C2 #13 C3 #14 H3 6 1 1 5 0 -61.206 0.339 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H101 6 1 1 5 0 -46.385 0.043 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H102 6 1 1 5 0 -165.747 0.092 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H103 6 1 1 5 0 71.392 0.556 -0.654 1.072 0.279
O3 N1 #9 C3 #14 C2 32 45 1 1 0 67.167 0.003 0.000 0.000 0.100
O3 N1 #9 C3 #14 C4 32 45 1 1 0 -57.078 0.001 0.000 0.000 0.100
O3 N1 #9 C3 #14 H3 32 45 1 5 0 -176.714 0.001 0.000 0.000 0.125
O4 N1 #9 C3 #14 C2 32 45 1 1 0 -114.232 0.098 0.000 0.000 0.100
O4 N1 #9 C3 #14 C4 32 45 1 1 0 121.523 0.100 0.000 0.000 0.100
O4 N1 #9 C3 #14 H3 32 45 1 5 0 1.887 0.125 0.000 0.000 0.125
O5 N2 #10 C4 #15 C3 32 45 1 1 0 -55.455 0.001 0.000 0.000 0.100
O5 N2 #10 C4 #15 C5 32 45 1 2 0 -177.728 0.000 0.000 0.000 0.100
O5 N2 #10 C4 #15 C7 32 45 1 22 0 61.644 0.000 0.000 0.000 0.100
O6 N2 #10 C4 #15 C3 32 45 1 1 0 126.073 0.097 0.000 0.000 0.100
O6 N2 #10 C4 #15 C5 32 45 1 2 0 3.800 0.099 0.000 0.000 0.100
O6 N2 #10 C4 #15 C7 32 45 1 22 0 -116.829 0.099 0.000 0.000 0.100
O7 N3 #11 C6 #17 C1 32 45 2 3 2 -128.932 1.089 0.000 1.800 0.000
O7 N3 #11 C6 #17 C5 32 45 2 2 0 54.980 1.484 0.000 2.212 0.000
O8 N3 #11 C6 #17 C1 32 45 2 3 2 55.480 1.222 0.000 1.800 0.000
O8 N3 #11 C6 #17 C5 32 45 2 2 0 -120.608 1.639 0.000 2.212 0.000
N1 C3 #14 C2 #13 C1 45 1 1 3 0 -71.532 0.027 0.000 0.000 0.300
N1 C3 #14 C2 #13 C10 45 1 1 1 0 167.209 0.032 0.000 0.000 0.300
N1 C3 #14 C4 #15 N2 45 1 1 45 0 -39.917 0.076 0.000 0.000 0.300
N1 C3 #14 C4 #15 C5 45 1 1 2 0 80.675 0.080 0.000 0.000 0.300
N1 C3 #14 C4 #15 C7 45 1 1 22 0 -153.257 0.125 0.000 0.000 0.300
N2 C4 #15 C3 #14 C2 45 1 1 1 0 -159.929 0.075 0.000 0.000 0.300
N2 C4 #15 C3 #14 H3 45 1 1 5 0 75.288 0.046 0.000 0.000 0.300
N2 C4 #15 C5 #16 C6 45 1 2 2 0 133.459 -0.573 0.000 0.000 -0.650
N2 C4 #15 C5 #16 H5 45 1 2 5 0 -47.562 0.000 0.000 0.000 0.000
N2 C4 #15 C7 #18 C8 45 1 22 22 0 62.320 0.001 0.000 0.000 0.236
N2 C4 #15 C7 #18 C9 45 1 22 22 0 134.151 0.205 0.000 0.000 0.236
N2 C4 #15 C7 #18 H7 45 1 22 5 0 -76.325 0.041 0.000 0.000 0.236
N3 C6 #17 C1 #12 C2 45 2 3 1 1 -165.089 0.166 0.000 2.500 0.000
N3 C6 #17 C5 #16 C4 45 2 2 1 0 176.343 0.049 0.000 12.000 0.000
N3 C6 #17 C5 #16 H5 45 2 2 5 0 -2.611 0.025 0.000 12.000 0.000
C1 C2 #13 O2 #2 H2 3 1 6 21 0 -31.975 -1.865 -1.652 -1.660 0.283
C1 C2 #13 C3 #14 C4 3 1 1 1 0 50.289 -0.029 0.066 -0.156 0.143
C1 C2 #13 C3 #14 H3 3 1 1 5 0 175.996 0.000 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H101 3 1 1 5 0 71.035 -0.118 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H102 3 1 1 5 0 -48.326 -0.181 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H103 3 1 1 5 0 -171.187 0.000 -0.256 0.058 0.000
C1 C6 #17 C5 #16 C4 3 2 2 1 0 0.468 0.001 0.000 12.000 0.000
C1 C6 #17 C5 #16 H5 3 2 2 5 0 -178.486 0.008 0.000 12.000 0.000
C2 C1 #12 C6 #17 C5 1 3 2 2 1 10.770 -0.717 -0.325 1.553 -0.487
C2 C3 #14 C4 #15 C5 1 1 1 2 0 -39.337 0.069 -0.295 0.438 0.584
C2 C3 #14 C4 #15 C7 1 1 1 22 0 86.731 0.124 0.000 0.000 0.300
C3 C2 #13 O2 #2 H2 1 1 6 21 0 -155.529 0.131 0.000 0.270 0.237
C3 C2 #13 C1 #12 C6 1 1 3 2 2 -35.608 0.294 0.000 0.500 0.350
C3 C2 #13 C10 #21 H101 1 1 1 5 0 -165.285 0.007 0.639 -0.630 0.264
C3 C2 #13 C10 #21 H102 1 1 1 5 0 75.354 -0.149 0.639 -0.630 0.264
C3 C2 #13 C10 #21 H103 1 1 1 5 0 -47.507 0.220 0.639 -0.630 0.264
C3 C4 #15 C5 #16 C6 1 1 2 2 0 14.005 -1.020 -0.494 0.274 -0.630
C3 C4 #15 C5 #16 H5 1 1 2 5 0 -167.017 0.041 0.075 0.000 0.358
C3 C4 #15 C7 #18 C8 1 1 22 22 0 177.630 0.001 0.000 0.000 0.236
C3 C4 #15 C7 #18 C9 1 1 22 22 0 -110.538 0.222 0.000 0.000 0.236
C3 C4 #15 C7 #18 H7 1 1 22 5 0 38.986 0.065 0.000 0.000 0.236
C4 C3 #14 C2 #13 C10 1 1 1 1 0 -70.970 0.704 0.103 0.681 0.332
C4 C7 #18 C8 #19 C9 1 22 22 22 0 114.531 0.231 0.000 0.000 0.236
C4 C7 #18 C8 #19 H81 1 22 22 5 0 7.549 0.227 0.000 0.000 0.236
C4 C7 #18 C8 #19 H82 1 22 22 5 0 -137.512 0.190 0.000 0.000 0.236
C4 C7 #18 C9 #20 C8 1 22 22 22 0 -108.387 0.215 0.000 0.000 0.236
C4 C7 #18 C9 #20 H91 1 22 22 5 0 144.406 0.152 0.000 0.000 0.236
C4 C7 #18 C9 #20 H92 1 22 22 5 0 -3.217 0.234 0.000 0.000 0.236
C5 C4 #15 C3 #14 H3 2 1 1 5 0 -164.119 -0.001 0.321 -0.411 0.144
C5 C4 #15 C7 #18 C8 2 1 22 22 0 -56.391 0.002 0.000 0.000 0.236
C5 C4 #15 C7 #18 C9 2 1 22 22 0 15.440 0.199 0.000 0.000 0.236
C5 C4 #15 C7 #18 H7 2 1 22 5 0 164.964 0.035 0.000 0.000 0.236
C6 C1 #12 C2 #13 C10 2 3 1 1 2 88.722 0.663 0.000 0.500 0.350
C6 C5 #16 C4 #15 C7 2 2 1 22 0 -110.841 -0.613 0.000 0.000 -0.650
C7 C4 #15 C3 #14 H3 22 1 1 5 0 -38.051 0.089 0.000 0.000 0.300
C7 C4 #15 C5 #16 H5 22 1 2 5 0 68.137 0.000 0.000 0.000 0.000
C7 C8 #19 C9 #20 H91 22 22 22 5 0 108.283 0.214 0.000 0.000 0.236
C7 C8 #19 C9 #20 H92 22 22 22 5 0 -112.924 0.228 0.000 0.000 0.236
C7 C9 #20 C8 #19 H81 22 22 22 5 0 110.868 0.223 0.000 0.000 0.236
C7 C9 #20 C8 #19 H82 22 22 22 5 0 -107.927 0.213 0.000 0.000 0.236
C8 C7 #18 C9 #20 H91 22 22 22 5 0 -107.207 0.211 0.000 0.000 0.236
C8 C7 #18 C9 #20 H92 22 22 22 5 0 105.169 0.202 0.000 0.000 0.236
C8 C9 #20 C7 #18 H7 22 22 22 5 0 103.518 0.195 0.000 0.000 0.236
C9 C7 #18 C8 #19 H81 22 22 22 5 0 -106.982 0.210 0.000 0.000 0.236
C9 C7 #18 C8 #19 H82 22 22 22 5 0 107.957 0.213 0.000 0.000 0.236
C9 C8 #19 C7 #18 H7 22 22 22 5 0 -107.850 0.213 0.000 0.000 0.236
C10 C2 #13 O2 #2 H2 1 1 6 21 0 83.335 0.344 0.000 0.270 0.237
C10 C2 #13 C3 #14 H3 1 1 1 5 0 54.737 0.089 0.639 -0.630 0.264
H7 C7 #18 C8 #19 H81 5 22 22 5 0 145.168 0.148 0.000 0.000 0.236
H7 C7 #18 C8 #19 H82 5 22 22 5 0 0.107 0.236 0.000 0.000 0.236
H7 C7 #18 C9 #20 H91 5 22 22 5 0 -3.689 0.234 0.000 0.000 0.236
H7 C7 #18 C9 #20 H92 5 22 22 5 0 -151.313 0.110 0.000 0.000 0.236
H81 C8 #19 C9 #20 H91 5 22 22 5 0 -140.849 0.172 0.000 0.000 0.236
H81 C8 #19 C9 #20 H92 5 22 22 5 0 -2.056 0.235 0.000 0.000 0.236
H82 C8 #19 C9 #20 H91 5 22 22 5 0 0.356 0.236 0.000 0.000 0.236
H82 C8 #19 C9 #20 H92 5 22 22 5 0 139.149 0.181 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 12.1048
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.268 36.069 88.343 -52.274 -28.710 5.909
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.714 0.829 1.659 -0.830 34.920 3.526 0.076
O3 #3 O1 #1 3.520 -0.076 0.087 -0.163 27.567 3.559 0.076
O3 #3 O2 #2 3.287 -0.041 0.230 -0.271 35.190 3.590 0.076
O4 #4 O2 #2 3.223 -0.016 0.292 -0.307 35.875 3.590 0.076
O5 #5 O3 #3 3.662 -0.076 0.066 -0.141 24.189 3.620 0.076
O5 #5 O4 #4 3.154 0.044 0.418 -0.374 28.027 3.620 0.076
O6 #6 O3 #3 3.307 -0.038 0.237 -0.275 26.748 3.620 0.076
O6 #6 O4 #4 4.101 -0.052 0.015 -0.067 21.633 3.620 0.076
O7 #7 O1 #1 3.788 -0.067 0.034 -0.101 25.645 3.559 0.076
O8 #8 O1 #1 2.989 0.166 0.638 -0.472 32.391 3.559 0.076
N1 #9 O1 #1 3.875 -0.066 0.053 -0.119 -38.571 3.805 0.067
N1 #9 O2 #2 2.747 1.840 3.012 -1.173 -48.432 3.827 0.069
N1 #9 O5 #5 3.010 0.604 1.295 -0.691 -45.131 3.850 0.070
N1 #9 O6 #6 3.427 -0.001 0.298 -0.299 -39.725 3.850 0.070
N2 #10 O3 #3 3.056 0.475 1.102 -0.627 -44.468 3.850 0.070
N2 #10 O4 #4 3.342 0.049 0.400 -0.351 -40.710 3.850 0.070
N2 #10 N1 #9 2.741 3.440 5.171 -1.731 57.092 4.028 0.072
N3 #11 O1 #1 2.859 1.021 1.876 -0.855 -40.780 3.805 0.067
N3 #11 O3 #3 4.083 -0.062 0.033 -0.095 -34.909 3.850 0.070
C1 #12 O3 #3 2.866 1.069 1.952 -0.882 -29.290 3.823 0.068
C1 #12 O4 #4 4.179 -0.055 0.021 -0.076 -20.194 3.823 0.068
C1 #12 O7 #7 3.467 -0.027 0.232 -0.258 -18.214 3.823 0.068
C1 #12 O8 #8 2.920 0.829 1.611 -0.782 -21.566 3.823 0.068
C1 #12 N1 #9 3.061 0.846 1.645 -0.799 31.666 4.006 0.070
C1 #12 N2 #10 4.276 -0.061 0.030 -0.091 30.362 4.006 0.070
C2 #13 O3 #3 2.920 0.755 1.510 -0.754 -14.869 3.795 0.069
C2 #13 O4 #4 3.336 0.021 0.341 -0.320 -13.044 3.795 0.069
C2 #13 O5 #5 4.398 -0.042 0.010 -0.052 -13.239 3.795 0.069
C2 #13 O8 #8 4.275 -0.049 0.015 -0.063 -13.616 3.795 0.069
C2 #13 N2 #10 3.902 -0.069 0.091 -0.160 17.187 3.984 0.070
C2 #13 N3 #11 3.869 -0.068 0.101 -0.169 18.109 3.984 0.070
C3 #14 O1 #1 3.624 -0.064 0.101 -0.165 -9.280 3.747 0.067
C3 #14 O5 #5 2.869 0.966 1.811 -0.845 -10.657 3.795 0.069
C3 #14 O6 #6 3.488 -0.041 0.199 -0.239 -8.792 3.795 0.069
C3 #14 N3 #11 4.334 -0.057 0.023 -0.080 15.205 3.984 0.070
C4 #15 O1 #1 4.222 -0.047 0.014 -0.061 -20.974 3.747 0.067
C4 #15 O2 #2 3.835 -0.067 0.055 -0.122 -20.635 3.771 0.068
C4 #15 O3 #3 2.906 0.809 1.586 -0.778 -20.738 3.795 0.069
C4 #15 O4 #4 3.447 -0.029 0.229 -0.258 -17.531 3.795 0.069
C4 #15 O7 #7 4.332 -0.046 0.012 -0.058 -18.654 3.795 0.069
C4 #15 N3 #11 3.833 -0.066 0.114 -0.180 25.374 3.984 0.070
C4 #15 C1 #12 3.003 0.913 1.727 -0.814 19.099 3.961 0.068
C5 #16 O1 #1 3.598 -0.035 0.176 -0.212 11.216 3.916 0.061
C5 #16 O2 #2 4.253 -0.052 0.023 -0.075 15.124 3.936 0.063
C5 #16 O3 #3 3.033 0.741 1.460 -0.719 16.143 3.955 0.064
C5 #16 O4 #4 4.393 -0.048 0.016 -0.065 11.200 3.955 0.064
C5 #16 O5 #5 3.661 -0.043 0.170 -0.213 10.057 3.955 0.064
C5 #16 O6 #6 2.690 3.082 4.629 -1.548 13.624 3.955 0.064
C5 #16 O7 #7 2.842 1.701 2.791 -1.090 12.907 3.955 0.064
C5 #16 O8 #8 3.292 0.175 0.599 -0.424 11.168 3.955 0.064
C5 #16 N1 #9 3.235 0.548 1.207 -0.659 -17.474 4.115 0.069
C5 #16 C2 #13 2.924 1.782 2.918 -1.136 -8.229 4.075 0.067
C6 #17 O2 #2 3.756 -0.057 0.113 -0.170 -9.736 3.936 0.063
C6 #17 O3 #3 3.016 0.802 1.547 -0.745 -12.323 3.955 0.064
C6 #17 O6 #6 3.830 -0.062 0.097 -0.159 -9.737 3.955 0.064
C6 #17 N1 #9 3.432 0.179 0.629 -0.450 16.688 4.115 0.069
C6 #17 N2 #10 3.678 -0.008 0.280 -0.288 11.691 4.115 0.069
C6 #17 C3 #14 2.898 1.979 3.184 -1.205 4.441 4.075 0.067
C7 #18 O3 #3 4.417 -0.043 0.010 -0.053 7.538 3.823 0.068
C7 #18 O5 #5 2.855 1.125 2.030 -0.904 8.694 3.823 0.068
C7 #18 O6 #6 3.371 0.015 0.324 -0.310 7.382 3.823 0.068
C7 #18 N1 #9 3.835 -0.064 0.122 -0.186 -9.998 4.006 0.070
C7 #18 C1 #12 3.992 -0.068 0.066 -0.134 -7.924 3.984 0.068
C7 #18 C2 #13 3.358 0.115 0.512 -0.397 -4.860 3.961 0.068
C7 #18 C6 #17 3.559 0.044 0.378 -0.334 -2.944 4.095 0.067
C8 #19 O5 #5 3.540 -0.046 0.180 -0.226 9.621 3.823 0.068
C8 #19 O6 #6 3.615 -0.058 0.138 -0.197 9.422 3.823 0.068
C8 #19 N2 #10 3.095 0.724 1.469 -0.745 -12.668 4.006 0.070
C8 #19 C3 #14 3.984 -0.068 0.063 -0.131 -2.966 3.961 0.068
C8 #19 C5 #16 3.189 0.615 1.293 -0.678 4.433 4.095 0.067
C8 #19 C6 #17 4.335 -0.060 0.032 -0.092 -3.314 4.095 0.067
C9 #20 O5 #5 4.325 -0.047 0.014 -0.061 7.895 3.823 0.068
C9 #20 N2 #10 3.790 -0.060 0.141 -0.201 -10.374 4.006 0.070
C9 #20 N3 #11 4.639 -0.043 0.010 -0.053 -11.837 4.006 0.070
C9 #20 C1 #12 4.350 -0.055 0.022 -0.076 -7.466 3.984 0.068
C9 #20 C2 #13 3.995 -0.067 0.061 -0.128 -5.598 3.961 0.068
C9 #20 C3 #14 3.701 -0.052 0.159 -0.211 -3.190 3.961 0.068
C9 #20 C5 #16 3.026 1.261 2.209 -0.948 4.667 4.095 0.067
C9 #20 C6 #17 3.795 -0.046 0.174 -0.220 -3.779 4.095 0.067
C10 #21 O1 #1 3.182 0.106 0.491 -0.385 0.000 3.747 0.067
C10 #21 N1 #9 3.845 -0.066 0.110 -0.176 0.000 3.984 0.070
C10 #21 N3 #11 4.426 -0.052 0.018 -0.070 0.000 3.984 0.070
C10 #21 C4 #15 3.225 0.261 0.758 -0.497 0.000 3.938 0.068
C10 #21 C5 #16 3.574 0.024 0.337 -0.312 0.000 4.075 0.067
C10 #21 C6 #17 3.296 0.325 0.853 -0.528 0.000 4.075 0.067
C10 #21 C7 #18 3.272 0.217 0.686 -0.469 0.000 3.961 0.068
C10 #21 C8 #19 4.562 -0.043 0.011 -0.054 0.000 3.961 0.068
C10 #21 C9 #20 3.435 0.050 0.393 -0.343 0.000 3.961 0.068
H2 #22 O1 #1 2.220 -0.008 0.063 -0.071 -33.357 2.443 0.019
H2 #22 N1 #9 3.474 -0.031 0.019 -0.050 30.143 3.321 0.034
H2 #22 C1 #12 2.411 0.707 1.204 -0.498 20.021 3.299 0.033
H2 #22 C3 #14 3.243 -0.033 0.038 -0.071 7.267 3.276 0.033
H2 #22 C10 #21 2.688 0.122 0.361 -0.239 0.000 3.276 0.033
H3 #23 O2 #2 2.696 0.164 0.440 -0.275 0.000 3.325 0.035
H3 #23 O3 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034
H3 #23 O4 #4 2.356 1.226 1.918 -0.692 0.000 3.368 0.034
H3 #23 O5 #5 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H3 #23 N2 #10 2.900 0.200 0.455 -0.254 0.000 3.667 0.028
H3 #23 C1 #12 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027
H3 #23 C5 #16 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025
H3 #23 C6 #17 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H3 #23 C7 #18 2.653 0.598 1.017 -0.419 0.000 3.633 0.027
H3 #23 C9 #20 3.901 -0.023 0.011 -0.034 0.000 3.633 0.027
H3 #23 C10 #21 2.771 0.305 0.610 -0.306 0.000 3.599 0.028
H5 #24 O6 #6 2.530 0.525 0.964 -0.439 -10.038 3.368 0.034
H5 #24 O7 #7 2.670 0.239 0.550 -0.311 -9.523 3.368 0.034
H5 #24 O8 #8 3.503 -0.033 0.021 -0.053 -7.291 3.368 0.034
H5 #24 N2 #10 2.774 0.386 0.724 -0.338 10.582 3.667 0.028
H5 #24 N3 #11 2.578 0.936 1.475 -0.540 11.878 3.667 0.028
H5 #24 C1 #12 3.468 -0.025 0.049 -0.074 5.252 3.633 0.027
H5 #24 C3 #14 3.551 -0.028 0.033 -0.061 2.492 3.599 0.028
H5 #24 C7 #18 2.971 0.109 0.312 -0.203 -2.412 3.633 0.027
H5 #24 C8 #19 3.063 0.054 0.221 -0.167 -3.201 3.633 0.027
H5 #24 C9 #20 3.214 0.004 0.126 -0.122 -3.053 3.633 0.027
H7 #25 O5 #5 2.761 0.130 0.381 -0.251 -6.143 3.368 0.034
H7 #25 N1 #9 3.932 -0.024 0.011 -0.035 6.670 3.667 0.028
H7 #25 N2 #10 2.843 0.272 0.561 -0.289 6.886 3.667 0.028
H7 #25 C2 #13 3.572 -0.028 0.031 -0.059 3.126 3.599 0.028
H7 #25 C3 #14 2.655 0.539 0.941 -0.402 2.211 3.599 0.028
H7 #25 C5 #16 3.498 -0.015 0.068 -0.083 -2.023 3.793 0.025
H7 #25 C10 #21 3.387 -0.023 0.060 -0.084 0.000 3.599 0.028
H7 #25 H3 #23 2.294 0.224 0.454 -0.230 0.000 2.970 0.022
H81 #26 O6 #6 3.199 -0.030 0.066 -0.096 -5.314 3.368 0.034
H81 #26 N2 #10 3.069 0.066 0.243 -0.176 8.516 3.667 0.028
H81 #26 C4 #15 2.895 0.151 0.382 -0.231 4.003 3.599 0.028
H81 #26 C5 #16 3.006 0.171 0.393 -0.222 -3.132 3.793 0.025
H81 #26 H5 #24 2.520 0.036 0.161 -0.126 1.938 2.970 0.022
H81 #26 H7 #25 3.116 -0.020 0.012 -0.031 0.787 2.970 0.022
H82 #27 N2 #10 3.720 -0.027 0.023 -0.050 7.045 3.667 0.028
H82 #27 C4 #15 3.543 -0.028 0.034 -0.062 3.281 3.599 0.028
H82 #27 H7 #25 2.474 0.058 0.199 -0.142 0.987 2.970 0.022
H91 #28 C4 #15 3.608 -0.028 0.027 -0.055 3.223 3.599 0.028
H91 #28 C5 #16 4.044 -0.022 0.011 -0.032 -2.337 3.793 0.025
H91 #28 C10 #21 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028
H91 #28 H7 #25 2.520 0.035 0.161 -0.126 0.969 2.970 0.022
H91 #28 H81 #26 3.093 -0.020 0.013 -0.033 0.792 2.970 0.022
H91 #28 H82 #27 2.506 0.042 0.172 -0.130 0.975 2.970 0.022
H92 #29 N3 #11 3.846 -0.026 0.015 -0.041 7.123 3.667 0.028
H92 #29 C4 #15 2.993 0.077 0.263 -0.186 3.874 3.599 0.028
H92 #29 C5 #16 2.732 0.630 1.040 -0.410 -3.440 3.793 0.025
H92 #29 C6 #17 3.266 0.025 0.155 -0.130 2.191 3.793 0.025
H92 #29 C10 #21 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H92 #29 H5 #24 2.827 -0.019 0.040 -0.060 1.731 2.970 0.022
H92 #29 H81 #26 2.498 0.045 0.178 -0.133 0.977 2.970 0.022
H92 #29 H82 #27 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022
H101 #30 O1 #1 3.095 -0.030 0.075 -0.106 0.000 3.280 0.036
H101 #30 O2 #2 2.490 0.559 1.018 -0.459 0.000 3.325 0.035
H101 #30 C1 #12 2.811 0.278 0.567 -0.290 0.000 3.633 0.027
H101 #30 C3 #14 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H101 #30 C6 #17 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H101 #30 H2 #22 2.464 0.004 0.099 -0.095 0.000 2.792 0.021
H102 #31 O1 #1 3.468 -0.033 0.018 -0.050 0.000 3.280 0.036
H102 #31 O2 #2 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035
H102 #31 C1 #12 2.658 0.584 0.999 -0.414 0.000 3.633 0.027
H102 #31 C3 #14 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H102 #31 C4 #15 3.086 0.033 0.185 -0.153 0.000 3.599 0.028
H102 #31 C5 #16 3.189 0.052 0.204 -0.152 0.000 3.793 0.025
H102 #31 C6 #17 3.017 0.161 0.378 -0.217 0.000 3.793 0.025
H102 #31 C7 #18 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H102 #31 C8 #19 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #31 C9 #20 2.614 0.715 1.176 -0.461 0.000 3.633 0.027
H102 #31 H91 #28 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022
H102 #31 H92 #29 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H103 #32 O2 #2 2.699 0.161 0.434 -0.273 0.000 3.325 0.035
H103 #32 C1 #12 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027
H103 #32 C3 #14 2.736 0.364 0.695 -0.331 0.000 3.599 0.028
H103 #32 C4 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H103 #32 C7 #18 3.224 0.001 0.121 -0.119 0.000 3.633 0.027
H103 #32 C9 #20 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
H103 #32 H3 #23 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H103 #32 H7 #25 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIPVOM
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N11 #1 9 N21 #2 9 N31 #3 10 N41 #4 39
N51 #5 65 C61 #6 64 C71 #7 64 C711 #8 63
C311 #9 1 C611 #10 1 O721 #11 7 C731 #12 3
O741 #13 6 C751 #14 1 C761 #15 1 H311 #16 5
H321 #17 5 H331 #18 5 H611 #19 5 H621 #20 5
H631 #21 5 H751 #22 5 H752 #23 5 H761 #24 5
H762 #25 5 H763 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N11 #1 N=N N21 #2 N=N N31 #3 NN=N N41 #4 NPYL
N51 #5 N5A C61 #6 C5B C71 #7 C5B C711 #8 C5A
C311 #9 CR C611 #10 CR O721 #11 O=CO C731 #12 COO
O741 #13 OC=O C751 #14 CR C761 #15 CR H311 #16 HC
H321 #17 HC H331 #18 HC H611 #19 HC H621 #20 HC
H631 #21 HC H751 #22 HC H752 #23 HC H761 #24 HC
H762 #25 HC H763 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N11 #1 -0.126 N21 #2 -0.062 N31 #3 -0.378 N41 #4 0.710
N51 #5 -0.707 C61 #6 0.108 C71 #7 -0.086 C711 #8 -0.026
C311 #9 0.300 C611 #10 0.181 O721 #11 -0.570 C731 #12 0.806
O741 #13 -0.430 C751 #14 0.280 C761 #15 0.000 H311 #16 0.000
H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000
H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000
H762 #25 0.000 H763 #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N11 #1 0.000 N21 #2 0.000 N31 #3 0.000 N41 #4 0.000
N51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C711 #8 0.000
C311 #9 0.000 C611 #10 0.000 O721 #11 0.000 C731 #12 0.000
O741 #13 0.000 C751 #14 0.000 C761 #15 0.000 H311 #16 0.000
H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000
H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000
H762 #25 0.000 H763 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.84100
Bond Stretching 2.75846
Angle Bending 18.17370
Out-of-Plane Bending -1.89218
Stretch-Bend -0.39963
Bond Torsion
Rotatable Bonds -2.10138
Ring Bonds 2.03774
Total Torsion -0.06365
Nonbonded
vdW Repulsion 27.41545
vdW Attraction -18.65806
Net vdW 8.75739
Electrostatic -30.17511
RMS gradient = 1.51E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N11 #1 N21 #2 9 9 0 1.279 1.243 0.036 0.616 7.256
N11 #1 C711 #8 9 63 1 1.351 1.345 0.006 0.017 6.824
N21 #2 N31 #3 9 10 0 1.406 1.347 0.059 0.985 4.480
N31 #3 N41 #4 10 39 0 1.340 1.352 -0.012 0.047 4.382
N31 #3 C311 #9 10 1 0 1.439 1.436 0.003 0.003 4.664
N41 #4 N51 #5 39 65 0 1.324 1.339 -0.015 0.093 5.513
N41 #4 C711 #8 39 63 0 1.335 1.364 -0.029 0.394 6.301
N51 #5 C61 #6 65 64 0 1.350 1.335 0.015 0.137 8.258
C61 #6 C71 #7 64 64 0 1.442 1.418 0.024 0.170 4.313
C61 #6 C611 #10 64 1 0 1.486 1.469 0.017 0.094 4.518
C71 #7 C711 #8 64 63 0 1.372 1.377 -0.005 0.012 7.118
C71 #7 C731 #12 64 3 1 1.443 1.431 0.012 0.058 5.288
C311 #9 H311 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C311 #9 H321 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C311 #9 H331 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C611 #10 H611 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C611 #10 H621 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C611 #10 H631 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O721 #11 C731 #12 7 3 0 1.225 1.222 0.003 0.008 12.950
C731 #12 O741 #13 3 6 0 1.363 1.355 0.008 0.026 5.801
O741 #13 C751 #14 6 1 0 1.432 1.418 0.014 0.067 5.047
C751 #14 C761 #15 1 1 0 1.516 1.508 0.008 0.020 4.258
C751 #14 H751 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C751 #14 H752 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C761 #15 H761 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C761 #15 H762 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C761 #15 H763 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.7585
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N21 N11 #1 C711 9 9 63 1 108.201 112.325 -4.124 0.506 1.320
N11 N21 #2 N31 9 9 10 0 108.823 109.154 -0.331 0.004 1.518
N21 N31 #3 N41 9 10 39 0 105.895 115.309 -9.414 2.712 1.310
N21 N31 #3 C311 9 10 1 0 116.786 117.005 -0.219 0.001 1.132
N41 N31 #3 C311 39 10 1 0 122.335 120.838 1.497 0.052 1.060
N31 N41 #4 N51 10 39 65 0 135.608 124.961 10.647 2.572 1.118
N31 N41 #4 C711 10 39 63 0 107.483 119.788 -12.305 3.998 1.109
N51 N41 #4 C711 65 39 63 0 116.850 112.087 4.763 0.617 1.284
N41 N51 #5 C61 39 65 64 0 101.599 101.550 0.049 0.000 1.738
N51 C61 #6 C71 65 64 64 0 112.362 113.570 -1.208 0.030 0.916
N51 C61 #6 C611 65 64 1 0 120.037 120.640 -0.603 0.008 0.963
C71 C61 #6 C611 64 64 1 0 127.601 128.061 -0.460 0.004 0.766
C61 C71 #7 C711 64 64 63 0 102.977 108.239 -5.262 0.545 0.866
C61 C71 #7 C731 64 64 3 1 128.804 128.286 0.518 0.005 0.774
C711 C71 #7 C731 63 64 3 1 128.219 124.890 3.329 0.196 0.828
N11 C711 #8 N41 9 63 39 1 109.256 121.741 -12.485 3.967 1.068
N11 C711 #8 C71 9 63 64 1 144.532 134.237 10.295 1.734 0.804
N41 C711 #8 C71 39 63 64 0 106.211 107.255 -1.044 0.020 0.813
N31 C311 #9 H311 10 1 5 0 109.711 107.646 2.065 0.068 0.740
N31 C311 #9 H321 10 1 5 0 109.074 107.646 1.428 0.033 0.740
N31 C311 #9 H331 10 1 5 0 109.396 107.646 1.750 0.049 0.740
H311 C311 #9 H321 5 1 5 0 109.788 108.836 0.952 0.010 0.516
H311 C311 #9 H331 5 1 5 0 109.903 108.836 1.067 0.013 0.516
H321 C311 #9 H331 5 1 5 0 108.950 108.836 0.114 0.000 0.516
C61 C611 #10 H611 64 1 5 0 110.400 110.457 -0.057 0.000 0.622
C61 C611 #10 H621 64 1 5 0 110.402 110.457 -0.055 0.000 0.622
C61 C611 #10 H631 64 1 5 0 111.485 110.457 1.028 0.014 0.622
H611 C611 #10 H621 5 1 5 0 108.638 108.836 -0.198 0.000 0.516
H611 C611 #10 H631 5 1 5 0 107.907 108.836 -0.929 0.010 0.516
H621 C611 #10 H631 5 1 5 0 107.907 108.836 -0.929 0.010 0.516
C71 C731 #12 O721 64 3 7 1 122.906 124.133 -1.227 0.036 1.071
C71 C731 #12 O741 64 3 6 1 112.876 111.993 0.883 0.022 1.267
O721 C731 #12 O741 7 3 6 0 124.218 124.425 -0.207 0.001 1.155
C731 O741 #13 C751 3 6 1 0 114.572 108.055 6.517 0.820 0.923
O741 C751 #14 C761 6 1 1 0 108.149 108.133 0.016 0.000 0.992
O741 C751 #14 H751 6 1 5 0 109.739 108.577 1.162 0.023 0.781
O741 C751 #14 H752 6 1 5 0 109.737 108.577 1.160 0.023 0.781
C761 C751 #14 H751 1 1 5 0 109.729 110.549 -0.820 0.009 0.636
C761 C751 #14 H752 1 1 5 0 109.733 110.549 -0.816 0.009 0.636
H751 C751 #14 H752 5 1 5 0 109.732 108.836 0.896 0.009 0.516
C751 C761 #15 H761 1 1 5 0 110.609 110.549 0.060 0.000 0.636
C751 C761 #15 H762 1 1 5 0 110.909 110.549 0.360 0.002 0.636
C751 C761 #15 H763 1 1 5 0 110.606 110.549 0.057 0.000 0.636
H761 C761 #15 H762 5 1 5 0 108.856 108.836 0.020 0.000 0.516
H761 C761 #15 H763 5 1 5 0 106.893 108.836 -1.943 0.043 0.516
H762 C761 #15 H763 5 1 5 0 108.857 108.836 0.021 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 18.1737
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N21 N11 #1 C711 9 9 63 2 108.201 -4.124 0.036 -0.111 0.300
C711 N11 #1 N21 63 9 9 2 108.201 -4.124 0.006 -0.019 0.300
N11 N21 #2 N31 9 9 10 0 108.823 -0.331 0.036 -0.009 0.300
N31 N21 #2 N11 10 9 9 0 108.823 -0.331 0.059 -0.015 0.300
N21 N31 #3 N41 9 10 39 0 105.895 -9.414 0.059 -0.416 0.300
N41 N31 #3 N21 39 10 9 0 105.895 -9.414 -0.012 0.085 0.300
N21 N31 #3 C311 9 10 1 0 116.786 -0.219 0.059 -0.010 0.300
C311 N31 #3 N21 1 10 9 0 116.786 -0.219 0.003 -0.001 0.300
N41 N31 #3 C311 39 10 1 0 122.335 1.497 -0.012 -0.014 0.300
C311 N31 #3 N41 1 10 39 0 122.335 1.497 0.003 0.004 0.300
N31 N41 #4 N51 10 39 65 0 135.608 10.647 -0.012 -0.096 0.300
N51 N41 #4 N31 65 39 10 0 135.608 10.647 -0.015 -0.121 0.300
N31 N41 #4 C711 10 39 63 0 107.483 -12.305 -0.012 0.111 0.300
C711 N41 #4 N31 63 39 10 0 107.483 -12.305 -0.029 0.265 0.300
N51 N41 #4 C711 65 39 63 0 116.850 4.763 -0.015 -0.091 0.506
C711 N41 #4 N51 63 39 65 0 116.850 4.763 -0.029 -0.254 0.741
N41 N51 #5 C61 39 65 64 0 101.599 0.049 -0.015 -0.001 0.528
C61 N51 #5 N41 64 65 39 0 101.599 0.049 0.015 0.001 0.644
N51 C61 #6 C71 65 64 64 0 112.362 -1.208 0.015 -0.019 0.403
C71 C61 #6 N51 64 64 65 0 112.362 -1.208 0.024 -0.006 0.079
N51 C61 #6 C611 65 64 1 0 120.037 -0.603 0.015 -0.007 0.300
C611 C61 #6 N51 1 64 65 0 120.037 -0.603 0.017 -0.008 0.300
C71 C61 #6 C611 64 64 1 0 127.601 -0.460 0.024 -0.008 0.300
C611 C61 #6 C71 1 64 64 0 127.601 -0.460 0.017 -0.006 0.300
C61 C71 #7 C711 64 64 63 0 102.977 -5.262 0.024 -0.010 0.030
C711 C71 #7 C61 63 64 64 0 102.977 -5.262 -0.005 0.013 0.206
C61 C71 #7 C731 64 64 3 1 128.804 0.518 0.024 0.009 0.300
C731 C71 #7 C61 3 64 64 1 128.804 0.518 0.012 0.005 0.300
C711 C71 #7 C731 63 64 3 1 128.219 3.329 -0.005 -0.012 0.300
C731 C71 #7 C711 3 64 63 1 128.219 3.329 0.012 0.031 0.300
N11 C711 #8 N41 9 63 39 1 109.256 -12.485 0.006 -0.056 0.300
N41 C711 #8 N11 39 63 9 1 109.256 -12.485 -0.029 0.269 0.300
N11 C711 #8 C71 9 63 64 1 144.532 10.295 0.006 0.046 0.300
C71 C711 #8 N11 64 63 9 1 144.532 10.295 -0.005 -0.037 0.300
N41 C711 #8 C71 39 63 64 0 106.211 -1.044 -0.029 0.032 0.422
C71 C711 #8 N41 64 63 39 0 106.211 -1.044 -0.005 0.005 0.409
N31 C311 #9 H311 10 1 5 0 109.711 2.065 0.003 0.004 0.261
H311 C311 #9 N31 5 1 10 0 109.711 2.065 0.001 0.000 0.043
N31 C311 #9 H321 10 1 5 0 109.074 1.428 0.003 0.003 0.261
H321 C311 #9 N31 5 1 10 0 109.074 1.428 0.001 0.000 0.043
N31 C311 #9 H331 10 1 5 0 109.396 1.750 0.003 0.004 0.261
H331 C311 #9 N31 5 1 10 0 109.396 1.750 0.001 0.000 0.043
H311 C311 #9 H321 5 1 5 0 109.788 0.952 0.001 0.000 0.115
H321 C311 #9 H311 5 1 5 0 109.788 0.952 0.001 0.000 0.115
H311 C311 #9 H331 5 1 5 0 109.903 1.067 0.001 0.000 0.115
H331 C311 #9 H311 5 1 5 0 109.903 1.067 0.001 0.000 0.115
H321 C311 #9 H331 5 1 5 0 108.950 0.114 0.001 0.000 0.115
H331 C311 #9 H321 5 1 5 0 108.950 0.114 0.001 0.000 0.115
C61 C611 #10 H611 64 1 5 0 110.400 -0.057 0.017 -0.001 0.300
H611 C611 #10 C61 5 1 64 0 110.400 -0.057 0.002 0.000 0.100
C61 C611 #10 H621 64 1 5 0 110.402 -0.055 0.017 -0.001 0.300
H621 C611 #10 C61 5 1 64 0 110.402 -0.055 0.002 0.000 0.100
C61 C611 #10 H631 64 1 5 0 111.485 1.028 0.017 0.013 0.300
H631 C611 #10 C61 5 1 64 0 111.485 1.028 0.002 0.001 0.100
H611 C611 #10 H621 5 1 5 0 108.638 -0.198 0.002 0.000 0.115
H621 C611 #10 H611 5 1 5 0 108.638 -0.198 0.002 0.000 0.115
H611 C611 #10 H631 5 1 5 0 107.907 -0.929 0.002 0.000 0.115
H631 C611 #10 H611 5 1 5 0 107.907 -0.929 0.002 -0.001 0.115
H621 C611 #10 H631 5 1 5 0 107.907 -0.929 0.002 0.000 0.115
H631 C611 #10 H621 5 1 5 0 107.907 -0.929 0.002 -0.001 0.115
C71 C731 #12 O721 64 3 7 2 122.906 -1.227 0.012 -0.012 0.300
O721 C731 #12 C71 7 3 64 2 122.906 -1.227 0.003 -0.003 0.300
C71 C731 #12 O741 64 3 6 2 112.876 0.883 0.012 0.008 0.300
O741 C731 #12 C71 6 3 64 2 112.876 0.883 0.008 0.005 0.300
O721 C731 #12 O741 7 3 6 0 124.218 -0.207 0.003 -0.001 0.578
O741 C731 #12 O721 6 3 7 0 124.218 -0.207 0.008 -0.002 0.494
C731 O741 #13 C751 3 6 1 0 114.572 6.517 0.008 0.033 0.252
C751 O741 #13 C731 1 6 3 0 114.572 6.517 0.014 -0.035 -0.153
O741 C751 #14 C761 6 1 1 0 108.149 0.016 0.014 0.000 0.417
C761 C751 #14 O741 1 1 6 0 108.149 0.016 0.008 0.000 0.173
O741 C751 #14 H751 6 1 5 0 109.739 1.162 0.014 0.018 0.436
H751 C751 #14 O741 5 1 6 0 109.739 1.162 0.003 0.000 0.013
O741 C751 #14 H752 6 1 5 0 109.737 1.160 0.014 0.018 0.436
H752 C751 #14 O741 5 1 6 0 109.737 1.160 0.003 0.000 0.013
C761 C751 #14 H751 1 1 5 0 109.729 -0.820 0.008 -0.004 0.227
H751 C751 #14 C761 5 1 1 0 109.729 -0.820 0.003 0.000 0.070
C761 C751 #14 H752 1 1 5 0 109.733 -0.816 0.008 -0.004 0.227
H752 C751 #14 C761 5 1 1 0 109.733 -0.816 0.003 0.000 0.070
H751 C751 #14 H752 5 1 5 0 109.732 0.896 0.003 0.001 0.115
H752 C751 #14 H751 5 1 5 0 109.732 0.896 0.003 0.001 0.115
C751 C761 #15 H761 1 1 5 0 110.609 0.060 0.008 0.000 0.227
H761 C761 #15 C751 5 1 1 0 110.609 0.060 0.002 0.000 0.070
C751 C761 #15 H762 1 1 5 0 110.909 0.360 0.008 0.002 0.227
H762 C761 #15 C751 5 1 1 0 110.909 0.360 0.001 0.000 0.070
C751 C761 #15 H763 1 1 5 0 110.606 0.057 0.008 0.000 0.227
H763 C761 #15 C751 5 1 1 0 110.606 0.057 0.002 0.000 0.070
H761 C761 #15 H762 5 1 5 0 108.856 0.020 0.002 0.000 0.115
H762 C761 #15 H761 5 1 5 0 108.856 0.020 0.001 0.000 0.115
H761 C761 #15 H763 5 1 5 0 106.893 -1.943 0.002 -0.001 0.115
H763 C761 #15 H761 5 1 5 0 106.893 -1.943 0.002 -0.001 0.115
H762 C761 #15 H763 5 1 5 0 108.857 0.021 0.001 0.000 0.115
H763 C761 #15 H762 5 1 5 0 108.857 0.021 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3996
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N21 N31 N41 C311 #9 9 10 39 1 34.964 -0.536 -0.020
N21 N31 C311 N41 #4 9 10 1 39 -38.127 -0.637 -0.020
N41 N31 C311 N21 #2 39 10 1 9 40.716 -0.727 -0.020
N31 N41 N51 C711 #8 10 39 65 63 2.884 0.004 0.020
N31 N41 C711 N51 #5 10 39 63 65 -2.115 0.002 0.020
N51 N41 C711 N31 #3 65 39 63 10 2.261 0.002 0.020
N51 C61 C71 C611 #10 65 64 64 1 -0.124 0.000 0.040
N51 C61 C611 C71 #7 65 64 1 64 0.132 0.000 0.040
C71 C61 C611 N51 #5 64 64 1 65 -0.145 0.000 0.040
C61 C71 C711 C731 #12 64 64 63 3 0.000 0.000 0.040
C61 C71 C731 C711 #8 64 64 3 63 0.000 0.000 0.040
C711 C71 C731 C61 #6 63 64 3 64 0.000 0.000 0.040
N11 C711 N41 C71 #7 9 63 39 64 -0.113 0.000 0.050
N11 C711 C71 N41 #4 9 63 64 39 0.184 0.000 0.050
N41 C711 C71 N11 #1 39 63 64 9 -0.111 0.000 0.050
C71 C731 O721 O741 #13 64 3 7 6 -0.078 0.000 0.127
C71 C731 O741 O721 #11 64 3 6 7 0.071 0.000 0.127
O721 C731 O741 C71 #7 7 3 6 64 -0.079 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.8922
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N11 N21 #2 N31 #3 N41 9 9 10 39 0 -6.081 0.067 0.000 6.000 0.000
N11 N21 #2 N31 #3 C311 9 9 10 1 0 -146.144 1.862 0.000 6.000 0.000
N11 C711 #8 N41 #4 N31 9 63 39 10 0 -2.224 0.006 0.000 4.000 0.000
N11 C711 #8 N41 #4 N51 9 63 39 65 0 -179.854 0.000 0.000 4.000 0.000
N11 C711 #8 C71 #7 C61 9 63 64 64 0 -179.932 0.000 0.000 7.000 0.000
N11 C711 #8 C71 #7 C731 9 63 64 3 0 0.113 0.000 0.000 7.000 0.000
N21 N11 #1 C711 #8 N41 9 9 63 39 1 -1.682 0.002 0.000 1.800 0.000
N21 N11 #1 C711 #8 C71 9 9 63 64 1 178.123 0.002 0.000 1.800 0.000
N21 N31 #3 N41 #4 N51 9 10 39 65 0 -178.131 0.000 0.000 0.000 0.000
N21 N31 #3 N41 #4 C711 9 10 39 63 0 4.893 0.000 0.000 0.000 0.000
N21 N31 #3 C311 #9 H311 9 10 1 5 0 67.515 0.011 0.000 0.000 0.300
N21 N31 #3 C311 #9 H321 9 10 1 5 0 -52.775 0.011 0.000 0.000 0.300
N21 N31 #3 C311 #9 H331 9 10 1 5 0 -171.854 0.013 0.000 0.000 0.300
N31 N21 #2 N11 #1 C711 10 9 9 63 0 4.747 0.082 0.000 12.000 0.000
N31 N41 #4 N51 #5 C61 10 39 65 64 0 -177.039 0.011 0.000 4.000 0.000
N31 N41 #4 C711 #8 C71 10 39 63 64 0 177.894 0.005 0.000 4.000 0.000
N41 N31 #3 C311 #9 H311 39 10 1 5 0 -65.538 0.006 0.000 0.000 0.300
N41 N31 #3 C311 #9 H321 39 10 1 5 0 174.171 0.007 0.000 0.000 0.300
N41 N31 #3 C311 #9 H331 39 10 1 5 0 55.093 0.005 0.000 0.000 0.300
N41 N51 #5 C61 #6 C71 39 65 64 64 0 0.173 0.000 0.000 7.000 0.000
N41 N51 #5 C61 #6 C611 39 65 64 1 0 -179.970 0.000 0.000 7.000 0.000
N41 C711 #8 C71 #7 C61 39 63 64 64 0 -0.124 0.000 0.000 7.000 0.000
N41 C711 #8 C71 #7 C731 39 63 64 3 0 179.921 0.000 0.000 7.000 0.000
N51 N41 #4 N31 #3 C311 65 39 10 1 0 -40.838 0.000 0.000 0.000 0.000
N51 N41 #4 C711 #8 C71 65 39 63 64 0 0.264 0.000 0.000 4.000 0.000
N51 C61 #6 C71 #7 C711 65 64 64 63 0 -0.033 0.000 0.000 7.000 0.000
N51 C61 #6 C71 #7 C731 65 64 64 3 0 179.922 0.000 0.000 7.000 0.000
N51 C61 #6 C611 #10 H611 65 64 1 5 0 120.045 0.000 0.000 0.000 0.000
N51 C61 #6 C611 #10 H621 65 64 1 5 0 -119.815 0.000 0.000 0.000 0.000
N51 C61 #6 C611 #10 H631 65 64 1 5 0 0.115 0.000 0.000 0.000 0.000
C61 N51 #5 N41 #4 C711 64 65 39 63 0 -0.272 0.000 0.000 4.000 0.000
C61 C71 #7 C731 #12 O721 64 64 3 7 1 0.149 0.000 0.000 2.500 0.000
C61 C71 #7 C731 #12 O741 64 64 3 6 1 -179.935 0.000 0.000 2.500 0.000
C71 C61 #6 C611 #10 H611 64 64 1 5 0 -60.122 0.000 0.000 0.000 0.000
C71 C61 #6 C611 #10 H621 64 64 1 5 0 60.018 0.000 0.000 0.000 0.000
C71 C61 #6 C611 #10 H631 64 64 1 5 0 179.948 0.000 0.000 0.000 0.000
C71 C731 #12 O741 #13 C751 64 3 6 1 2 179.914 0.000 0.000 5.500 0.000
C711 N41 #4 N31 #3 C311 63 39 10 1 0 142.186 0.000 0.000 0.000 0.000
C711 C71 #7 C61 #6 C611 63 64 64 1 0 -179.876 0.000 0.000 7.000 0.000
C711 C71 #7 C731 #12 O721 63 64 3 7 1 -179.907 0.000 0.000 2.500 0.000
C711 C71 #7 C731 #12 O741 63 64 3 6 1 0.008 0.000 0.000 2.500 0.000
C611 C61 #6 C71 #7 C731 1 64 64 3 0 0.078 0.000 0.000 7.000 0.000
O721 C731 #12 O741 #13 C751 7 3 6 1 0 -0.171 -0.253 0.682 7.184 -0.935
C731 O741 #13 C751 #14 C761 3 6 1 1 0 -179.929 0.000 -0.547 0.000 0.320
C731 O741 #13 C751 #14 H751 3 6 1 5 0 -60.256 0.428 0.572 0.000 -0.304
C731 O741 #13 C751 #14 H752 3 6 1 5 0 60.395 0.427 0.572 0.000 -0.304
O741 C751 #14 C761 #15 H761 6 1 1 5 0 59.116 0.295 -0.654 1.072 0.279
O741 C751 #14 C761 #15 H762 6 1 1 5 0 180.000 0.000 -0.654 1.072 0.279
O741 C751 #14 C761 #15 H763 6 1 1 5 0 -59.117 0.295 -0.654 1.072 0.279
H751 C751 #14 C761 #15 H761 5 1 1 5 0 -60.563 -0.839 0.284 -1.386 0.314
H751 C751 #14 C761 #15 H762 5 1 1 5 0 60.321 -0.834 0.284 -1.386 0.314
H751 C751 #14 C761 #15 H763 5 1 1 5 0 -178.796 0.000 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H761 5 1 1 5 0 178.794 0.000 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H762 5 1 1 5 0 -60.322 -0.834 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H763 5 1 1 5 0 60.561 -0.839 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.0636
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.519 8.757 27.415 -18.658 -30.175 -2.101
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N51 #5 N11 #1 3.420 -0.002 0.305 -0.307 6.393 3.841 0.072
N51 #5 N21 #2 3.510 -0.037 0.222 -0.259 3.065 3.841 0.072
C61 #6 N11 #1 3.551 0.009 0.304 -0.295 -0.939 4.015 0.066
C61 #6 N21 #2 4.085 -0.065 0.053 -0.118 -0.537 4.015 0.066
C61 #6 N31 #3 3.409 0.144 0.563 -0.419 -2.935 4.055 0.068
C71 #7 N21 #2 3.503 0.036 0.359 -0.323 0.374 4.015 0.066
C71 #7 N31 #3 3.352 0.215 0.683 -0.468 2.381 4.055 0.068
C311 #9 N11 #1 3.432 0.003 0.304 -0.301 -2.704 3.867 0.069
C311 #9 N51 #5 3.158 0.358 0.922 -0.563 -16.470 3.914 0.070
C311 #9 C61 #6 4.327 -0.059 0.031 -0.090 2.454 4.075 0.067
C311 #9 C71 #7 4.534 -0.049 0.017 -0.066 -1.870 4.075 0.067
C311 #9 C711 #8 3.443 0.124 0.522 -0.398 -0.548 4.075 0.067
C611 #10 N41 #4 3.500 0.011 0.325 -0.313 9.012 3.961 0.070
C611 #10 C711 #8 3.658 -0.014 0.255 -0.269 -0.311 4.075 0.067
O721 #11 C61 #6 3.014 0.664 1.328 -0.664 -4.994 3.916 0.061
O721 #11 C711 #8 3.631 -0.042 0.157 -0.199 0.987 3.916 0.061
O721 #11 C611 #10 3.076 0.243 0.722 -0.479 -10.958 3.747 0.067
C731 #12 N11 #1 3.384 0.045 0.388 -0.343 -7.366 3.892 0.069
C731 #12 N41 #4 3.577 -0.015 0.267 -0.282 39.268 3.984 0.070
C731 #12 N51 #5 3.717 -0.059 0.145 -0.203 -37.664 3.938 0.070
C731 #12 C611 #10 3.254 0.245 0.731 -0.486 10.997 3.961 0.068
O741 #13 N11 #1 3.116 0.129 0.560 -0.430 5.683 3.682 0.073
O741 #13 N41 #4 4.117 -0.058 0.025 -0.082 -24.318 3.799 0.070
O741 #13 C61 #6 3.733 -0.055 0.122 -0.177 -3.051 3.936 0.063
O741 #13 C711 #8 2.828 1.655 2.717 -1.062 0.953 3.936 0.063
C751 #14 N11 #1 4.464 -0.043 0.011 -0.054 -2.596 3.867 0.069
C751 #14 C71 #7 3.644 -0.008 0.268 -0.276 -1.624 4.075 0.067
C751 #14 C711 #8 4.259 -0.062 0.038 -0.100 -0.552 4.075 0.067
C751 #14 O721 #11 2.663 1.990 3.199 -1.209 -14.652 3.747 0.067
C761 #15 O721 #11 4.156 -0.050 0.017 -0.067 0.000 3.747 0.067
C761 #15 C731 #12 3.645 -0.041 0.192 -0.233 0.000 3.961 0.068
H311 #16 N11 #1 3.620 -0.030 0.019 -0.049 0.000 3.489 0.031
H311 #16 N21 #2 2.758 0.226 0.512 -0.286 0.000 3.489 0.031
H311 #16 N41 #4 2.784 0.330 0.648 -0.318 0.000 3.633 0.028
H311 #16 N51 #5 3.444 -0.028 0.046 -0.074 0.000 3.563 0.030
H311 #16 C711 #8 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025
H321 #17 N21 #2 2.642 0.427 0.805 -0.378 0.000 3.489 0.031
H321 #17 N41 #4 3.316 -0.014 0.089 -0.103 0.000 3.633 0.028
H331 #18 N21 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031
H331 #18 N41 #4 2.712 0.470 0.847 -0.377 0.000 3.633 0.028
H331 #18 N51 #5 2.987 0.068 0.255 -0.187 0.000 3.563 0.030
H331 #18 C711 #8 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025
H611 #19 N51 #5 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030
H611 #19 C71 #7 2.956 0.223 0.470 -0.247 0.000 3.793 0.025
H611 #19 O721 #11 2.881 0.012 0.180 -0.168 0.000 3.280 0.036
H611 #19 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H621 #20 N51 #5 3.175 -0.001 0.124 -0.126 0.000 3.563 0.030
H621 #20 C71 #7 2.956 0.223 0.471 -0.248 0.000 3.793 0.025
H621 #20 O721 #11 2.883 0.011 0.179 -0.168 0.000 3.280 0.036
H621 #20 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H631 #21 N41 #4 3.829 -0.026 0.014 -0.040 0.000 3.633 0.028
H631 #21 N51 #5 2.568 0.758 1.252 -0.494 0.000 3.563 0.030
H631 #21 C71 #7 3.511 -0.017 0.065 -0.081 0.000 3.793 0.025
H751 #22 C71 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025
H751 #22 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036
H751 #22 C731 #12 2.635 0.650 1.089 -0.438 0.000 3.633 0.027
H752 #23 C71 #7 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025
H752 #23 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036
H752 #23 C731 #12 2.636 0.648 1.085 -0.437 0.000 3.633 0.027
H761 #24 O741 #13 2.642 0.235 0.548 -0.314 0.000 3.325 0.035
H761 #24 H751 #22 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H761 #24 H752 #23 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H762 #25 O741 #13 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H762 #25 H751 #22 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H762 #25 H752 #23 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H763 #26 O741 #13 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H763 #26 H751 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H763 #26 H752 #23 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIPYAB10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 4 C8 #8 4
C9 #9 4 C10 #10 4 C11 #11 4 C12 #12 4
N1 #13 42 N2 #14 42 N3 #15 42 N4 #16 42
N5 #17 42 N6 #18 42
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 CSP C8 #8 CSP
C9 #9 CSP C10 #10 CSP C11 #11 CSP C12 #12 CSP
N1 #13 NSP N2 #14 NSP N3 #15 NSP N4 #16 NSP
N5 #17 NSP N6 #18 NSP
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.130
C5 #5 0.130 C6 #6 0.130 C7 #7 0.492 C8 #8 0.492
C9 #9 0.492 C10 #10 0.492 C11 #11 0.492 C12 #12 0.492
N1 #13 -0.557 N2 #14 -0.557 N3 #15 -0.557 N4 #16 -0.557
N5 #17 -0.557 N6 #18 -0.557
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000
N5 #17 0.000 N6 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.87235
Bond Stretching 1.50269
Angle Bending 65.40733
Out-of-Plane Bending 0.00000
Stretch-Bend -4.40711
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 2.91300
Total Torsion 2.91300
Nonbonded
vdW Repulsion 17.75524
vdW Attraction -16.48629
Net vdW 1.26895
Electrostatic -31.81251
RMS gradient = 2.58E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 1 1.399 1.430 -0.031 0.393 5.310
C1 #1 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310
C1 #1 C4 #4 2 2 0 1.322 1.333 -0.011 0.090 9.505
C2 #2 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310
C2 #2 C5 #5 2 2 0 1.322 1.333 -0.011 0.090 9.505
C3 #3 C6 #6 2 2 0 1.322 1.333 -0.011 0.090 9.505
C4 #4 C7 #7 2 4 1 1.419 1.415 0.004 0.007 5.657
C4 #4 C8 #8 2 4 1 1.419 1.415 0.004 0.007 5.657
C5 #5 C9 #9 2 4 1 1.419 1.415 0.004 0.007 5.657
C5 #5 C10 #10 2 4 1 1.419 1.415 0.004 0.007 5.657
C6 #6 C11 #11 2 4 1 1.419 1.415 0.004 0.007 5.657
C6 #6 C12 #12 2 4 1 1.419 1.415 0.004 0.007 5.657
C7 #7 N1 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582
C8 #8 N2 #14 4 42 0 1.159 1.160 -0.001 0.002 16.582
C9 #9 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582
C10 #10 N4 #16 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N5 #17 4 42 0 1.159 1.160 -0.001 0.002 16.582
C12 #12 N6 #18 4 42 0 1.159 1.160 -0.001 0.002 16.582
TOTAL BOND STRAIN ENERGY = 1.5027
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173
C2 C1 #1 C4 2 2 2 1 150.000 121.550 28.450 10.622 0.747
C3 C1 #1 C4 2 2 2 1 150.000 121.550 28.450 10.622 0.747
C1 C2 #2 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173
C1 C2 #2 C5 2 2 2 1 150.001 121.550 28.451 10.622 0.747
C3 C2 #2 C5 2 2 2 1 150.000 121.550 28.450 10.622 0.747
C1 C3 #3 C2 2 2 2 6 60.000 60.549 -0.549 0.001 0.173
C1 C3 #3 C6 2 2 2 1 150.000 121.550 28.450 10.622 0.747
C2 C3 #3 C6 2 2 2 1 150.000 121.550 28.450 10.622 0.747
C1 C4 #4 C7 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C1 C4 #4 C8 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C7 C4 #4 C8 4 2 4 2 118.815 124.158 -5.343 0.540 0.832
C2 C5 #5 C9 2 2 4 1 120.592 121.053 -0.461 0.004 0.902
C2 C5 #5 C10 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C9 C5 #5 C10 4 2 4 2 118.815 124.158 -5.343 0.540 0.832
C3 C6 #6 C11 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C3 C6 #6 C12 2 2 4 1 120.592 121.053 -0.461 0.004 0.902
C11 C6 #6 C12 4 2 4 2 118.815 124.158 -5.343 0.540 0.832
C4 C7 #7 N1 2 4 42 1 179.356 180.000 -0.644 0.004 0.474
C4 C8 #8 N2 2 4 42 1 179.356 180.000 -0.644 0.004 0.474
C5 C9 #9 N3 2 4 42 1 179.355 180.000 -0.645 0.004 0.474
C5 C10 #10 N4 2 4 42 1 179.356 180.000 -0.644 0.004 0.474
C6 C11 #11 N5 2 4 42 1 179.356 180.000 -0.644 0.004 0.474
C6 C12 #12 N6 2 4 42 1 179.356 180.000 -0.644 0.004 0.474
TOTAL ANGLE STRAIN ENERGY = 65.4073
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C3 C1 #1 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C2 C1 #1 C4 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250
C4 C1 #1 C2 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219
C3 C1 #1 C4 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250
C4 C1 #1 C3 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219
C1 C2 #2 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C3 C2 #2 C1 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C1 C2 #2 C5 2 2 2 1 150.001 28.451 -0.031 -0.555 0.250
C5 C2 #2 C1 2 2 2 1 150.001 28.451 -0.011 -0.178 0.219
C3 C2 #2 C5 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250
C5 C2 #2 C3 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219
C1 C3 #3 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C2 C3 #3 C1 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C1 C3 #3 C6 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250
C6 C3 #3 C1 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219
C2 C3 #3 C6 2 2 2 1 150.000 28.450 -0.031 -0.555 0.250
C6 C3 #3 C2 2 2 2 1 150.000 28.450 -0.011 -0.178 0.219
C1 C4 #4 C7 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C7 C4 #4 C1 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C1 C4 #4 C8 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C8 C4 #4 C1 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C7 C4 #4 C8 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300
C8 C4 #4 C7 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300
C2 C5 #5 C9 2 2 4 2 120.592 -0.461 -0.011 0.004 0.300
C9 C5 #5 C2 4 2 2 2 120.592 -0.461 0.004 -0.001 0.300
C2 C5 #5 C10 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C10 C5 #5 C2 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C9 C5 #5 C10 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300
C10 C5 #5 C9 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300
C3 C6 #6 C11 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C11 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C3 C6 #6 C12 2 2 4 2 120.592 -0.461 -0.011 0.004 0.300
C12 C6 #6 C3 4 2 2 2 120.592 -0.461 0.004 -0.001 0.300
C11 C6 #6 C12 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300
C12 C6 #6 C11 4 2 4 3 118.815 -5.343 0.004 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -4.4071
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C4 #4 2 2 2 2 0.000 0.000 0.020
C2 C1 C4 C3 #3 2 2 2 2 0.000 0.000 0.020
C3 C1 C4 C2 #2 2 2 2 2 0.000 0.000 0.020
C1 C2 C3 C5 #5 2 2 2 2 0.000 0.000 0.020
C1 C2 C5 C3 #3 2 2 2 2 0.000 0.000 0.020
C3 C2 C5 C1 #1 2 2 2 2 0.000 0.000 0.020
C1 C3 C2 C6 #6 2 2 2 2 0.000 0.000 0.020
C1 C3 C6 C2 #2 2 2 2 2 0.000 0.000 0.020
C2 C3 C6 C1 #1 2 2 2 2 0.000 0.000 0.020
C1 C4 C7 C8 #8 2 2 4 4 0.000 0.000 0.020
C1 C4 C8 C7 #7 2 2 4 4 0.000 0.000 0.020
C7 C4 C8 C1 #1 4 2 4 2 0.000 0.000 0.020
C2 C5 C9 C10 #10 2 2 4 4 0.000 0.000 0.020
C2 C5 C10 C9 #9 2 2 4 4 0.000 0.000 0.020
C9 C5 C10 C2 #2 4 2 4 2 0.000 0.000 0.020
C3 C6 C11 C12 #12 2 2 4 4 0.000 0.000 0.020
C3 C6 C12 C11 #11 2 2 4 4 0.000 0.000 0.020
C11 C6 C12 C3 #3 4 2 4 2 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C6 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877
C1 C2 #2 C5 #5 C9 2 2 2 4 0 0.002 0.000 0.000 12.000 0.000
C1 C2 #2 C5 #5 C10 2 2 2 4 0 179.997 0.000 0.000 12.000 0.000
C1 C3 #3 C2 #2 C5 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877
C1 C3 #3 C6 #6 C11 2 2 2 4 0 180.000 0.000 0.000 12.000 0.000
C1 C3 #3 C6 #6 C12 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877
C2 C1 #1 C4 #4 C7 2 2 2 4 0 179.994 0.000 0.000 12.000 0.000
C2 C1 #1 C4 #4 C8 2 2 2 4 0 -0.006 0.000 0.000 12.000 0.000
C2 C3 #3 C1 #1 C4 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877
C2 C3 #3 C6 #6 C11 2 2 2 4 0 0.007 0.000 0.000 12.000 0.000
C2 C3 #3 C6 #6 C12 2 2 2 4 0 -179.998 0.000 0.000 12.000 0.000
C3 C1 #1 C2 #2 C5 2 2 2 2 1 180.000 0.000 0.094 1.621 0.877
C3 C1 #1 C4 #4 C7 2 2 2 4 0 0.002 0.000 0.000 12.000 0.000
C3 C1 #1 C4 #4 C8 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C3 C2 #2 C1 #1 C4 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877
C3 C2 #2 C5 #5 C9 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C3 C2 #2 C5 #5 C10 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000
C4 C1 #1 C2 #2 C5 2 2 2 2 1 0.004 0.971 0.094 1.621 0.877
C4 C1 #1 C3 #3 C6 2 2 2 2 1 0.000 0.971 0.094 1.621 0.877
C5 C2 #2 C3 #3 C6 2 2 2 2 1 -0.004 0.971 0.094 1.621 0.877
TOTAL TORSION STRAIN ENERGY = 2.9130
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.544 1.269 17.755 -16.486 -31.813 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C6 #6 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C6 #6 C5 #5 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C7 #7 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C7 #7 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C7 #7 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C8 #8 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C8 #8 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C8 #8 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C9 #9 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C9 #9 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C9 #9 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C9 #9 C8 #8 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
C10 #10 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C10 #10 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C10 #10 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C11 #11 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C11 #11 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C11 #11 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C11 #11 C10 #10 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
C12 #12 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C12 #12 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C12 #12 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C12 #12 C7 #7 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
N1 #13 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N1 #13 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N1 #13 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N1 #13 C8 #8 3.496 0.051 0.397 -0.346 -19.258 4.032 0.068
N1 #13 C12 #12 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N2 #14 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N2 #14 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N2 #14 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N2 #14 C7 #7 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N2 #14 C9 #9 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N2 #14 N1 #13 4.451 -0.047 0.012 -0.060 22.896 3.890 0.072
N3 #15 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N3 #15 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N3 #15 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N3 #15 C8 #8 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N3 #15 C10 #10 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N3 #15 N2 #14 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N4 #16 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N4 #16 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N4 #16 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N4 #16 C9 #9 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N4 #16 C11 #11 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N4 #16 N3 #15 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072
N5 #17 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N5 #17 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N5 #17 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N5 #17 C10 #10 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N5 #17 C12 #12 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N5 #17 N4 #16 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N6 #18 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N6 #18 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N6 #18 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N6 #18 C7 #7 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N6 #18 C11 #11 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N6 #18 N1 #13 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N6 #18 N5 #17 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CISMOG
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
PI PAIR ON O OR S 13
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
EXOCYCLIC MULT BOND 4 2
EXOCYCLIC MULT BOND 5 3
EXOCYCLIC MULT BOND 11 14
EXOCYCLIC MULT BOND 8 10
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 65 N2 #3 65 C1 #4 64
C2 #5 64 C3 #6 37 H1 #7 5 C1B #8 64
C3B #9 37 N1B #10 65 C2B #11 64 H1B #12 5
S1B #13 44 N2B #14 65
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 N5A N2 #3 N5A C1 #4 C5B
C2 #5 C5B C3 #6 CB H1 #7 HC C1B #8 C5B
C3B #9 CB N1B #10 N5A C2B #11 C5B H1B #12 HC
S1B #13 STHI N2B #14 N5A
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 C1 #4 0.289
C2 #5 0.289 C3 #6 -0.150 H1 #7 0.150 C1B #8 0.289
C3B #9 -0.150 N1B #10 -0.510 C2B #11 0.289 H1B #12 0.150
S1B #13 0.441 N2B #14 -0.510
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 C1B #8 0.000
C3B #9 0.000 N1B #10 0.000 C2B #11 0.000 H1B #12 0.000
S1B #13 0.000 N2B #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.82537
Bond Stretching 3.37329
Angle Bending 15.95968
Out-of-Plane Bending 0.00000
Stretch-Bend -2.91451
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 22.66674
vdW Attraction -12.87313
Net vdW 9.79361
Electrostatic 6.61330
RMS gradient = 1.23E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 44 65 0 1.674 1.684 -0.010 0.024 3.374
S1 #1 N2 #3 44 65 0 1.676 1.684 -0.008 0.016 3.374
N1 #2 C1 #4 65 64 0 1.325 1.335 -0.010 0.057 8.258
N2 #3 C2 #5 65 64 0 1.347 1.335 0.012 0.086 8.258
C1 #4 C2 #5 64 64 0 1.459 1.418 0.041 0.487 4.313
C1 #4 C1B #8 64 64 0 1.443 1.418 0.025 0.185 4.313
C2 #5 C3 #6 64 37 0 1.422 1.379 0.043 0.738 6.161
C3 #6 H1 #7 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #6 C3B #9 37 37 0 1.406 1.374 0.032 0.375 5.573
C1B #8 N1B #10 64 65 0 1.325 1.335 -0.010 0.057 8.258
C1B #8 C2B #11 64 64 0 1.459 1.418 0.041 0.486 4.313
C3B #9 C2B #11 37 64 0 1.422 1.379 0.043 0.737 6.161
C3B #9 H1B #12 37 5 0 1.086 1.084 0.002 0.001 5.306
N1B #10 S1B #13 65 44 0 1.674 1.684 -0.010 0.023 3.374
C2B #11 N2B #14 64 65 0 1.347 1.335 0.012 0.086 8.258
S1B #13 N2B #14 44 65 0 1.676 1.684 -0.008 0.016 3.374
TOTAL BOND STRAIN ENERGY = 3.3733
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 100.650 101.147 -0.497 0.008 1.530
S1 N1 #2 C1 44 65 64 0 102.730 103.829 -1.099 0.038 1.430
S1 N2 #3 C2 44 65 64 0 106.960 103.829 3.131 0.301 1.430
N1 C1 #4 C2 65 64 64 0 119.395 113.570 5.825 0.654 0.916
N1 C1 #4 C1B 65 64 64 0 123.806 113.570 10.236 1.954 0.916
C2 C1 #4 C1B 64 64 64 0 116.799 115.037 1.762 0.065 0.967
N2 C2 #5 C1 65 64 64 0 110.265 113.570 -3.305 0.224 0.916
N2 C2 #5 C3 65 64 37 0 124.959 134.844 -9.885 1.830 0.799
C1 C2 #5 C3 64 64 37 0 124.776 136.087 -11.311 2.584 0.854
C2 C3 #6 H1 64 37 5 0 120.401 121.446 -1.045 0.013 0.523
C2 C3 #6 C3B 64 37 37 0 118.425 112.567 5.858 0.305 0.423
H1 C3 #6 C3B 5 37 37 0 121.174 120.571 0.603 0.004 0.563
C1 C1B #8 N1B 64 64 65 0 123.804 113.570 10.234 1.953 0.916
C1 C1B #8 C2B 64 64 64 0 116.798 115.037 1.761 0.065 0.967
N1B C1B #8 C2B 65 64 64 0 119.398 113.570 5.828 0.654 0.916
C3 C3B #9 C2B 37 37 64 0 118.424 112.567 5.857 0.305 0.423
C3 C3B #9 H1B 37 37 5 0 121.176 120.571 0.605 0.005 0.563
C2B C3B #9 H1B 64 37 5 0 120.400 121.446 -1.046 0.013 0.523
C1B N1B #10 S1B 64 65 44 0 102.729 103.829 -1.100 0.038 1.430
C1B C2B #11 C3B 64 64 37 0 124.778 136.087 -11.309 2.583 0.854
C1B C2B #11 N2B 64 64 65 0 110.264 113.570 -3.306 0.225 0.916
C3B C2B #11 N2B 37 64 65 0 124.958 134.844 -9.886 1.830 0.799
N1B S1B #13 N2B 65 44 65 0 100.647 101.147 -0.500 0.008 1.530
C2B N2B #14 S1B 64 65 44 0 106.961 103.829 3.132 0.301 1.430
TOTAL ANGLE STRAIN ENERGY = 15.9597
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 100.650 -0.497 -0.010 0.004 0.300
N2 S1 #1 N1 65 44 65 0 100.650 -0.497 -0.008 0.003 0.300
S1 N1 #2 C1 44 65 64 0 102.730 -1.099 -0.010 0.022 0.816
C1 N1 #2 S1 64 65 44 0 102.730 -1.099 -0.010 0.015 0.543
S1 N2 #3 C2 44 65 64 0 106.960 3.131 -0.008 -0.051 0.816
C2 N2 #3 S1 64 65 44 0 106.960 3.131 0.012 0.052 0.543
N1 C1 #4 C2 65 64 64 0 119.395 5.825 -0.010 -0.057 0.403
C2 C1 #4 N1 64 64 65 0 119.395 5.825 0.041 0.048 0.079
N1 C1 #4 C1B 65 64 64 0 123.806 10.236 -0.010 -0.100 0.403
C1B C1 #4 N1 64 64 65 0 123.806 10.236 0.025 0.051 0.079
C2 C1 #4 C1B 64 64 64 0 116.799 1.762 0.041 0.055 0.300
C1B C1 #4 C2 64 64 64 0 116.799 1.762 0.025 0.033 0.300
N2 C2 #5 C1 65 64 64 0 110.265 -3.305 0.012 -0.041 0.403
C1 C2 #5 N2 64 64 65 0 110.265 -3.305 0.041 -0.027 0.079
N2 C2 #5 C3 65 64 37 0 124.959 -9.885 0.012 -0.091 0.300
C3 C2 #5 N2 37 64 65 0 124.959 -9.885 0.043 -0.317 0.300
C1 C2 #5 C3 64 64 37 0 124.776 -11.311 0.041 -0.442 0.377
C3 C2 #5 C1 37 64 64 0 124.776 -11.311 0.043 -0.335 0.277
C2 C3 #6 H1 64 37 5 0 120.401 -1.045 0.043 -0.041 0.364
H1 C3 #6 C2 5 37 64 0 120.401 -1.045 0.002 -0.001 0.167
C2 C3 #6 C3B 64 37 37 0 118.425 5.858 0.043 -0.143 -0.229
C3B C3 #6 C2 37 37 64 0 118.425 5.858 0.032 -0.106 -0.229
H1 C3 #6 C3B 5 37 37 0 121.174 0.603 0.002 0.001 0.279
C3B C3 #6 H1 37 37 5 0 121.174 0.603 0.032 0.012 0.250
C1 C1B #8 N1B 64 64 65 0 123.804 10.234 0.025 0.051 0.079
N1B C1B #8 C1 65 64 64 0 123.804 10.234 -0.010 -0.101 0.403
C1 C1B #8 C2B 64 64 64 0 116.798 1.761 0.025 0.033 0.300
C2B C1B #8 C1 64 64 64 0 116.798 1.761 0.041 0.055 0.300
N1B C1B #8 C2B 65 64 64 0 119.398 5.828 -0.010 -0.057 0.403
C2B C1B #8 N1B 64 64 65 0 119.398 5.828 0.041 0.048 0.079
C3 C3B #9 C2B 37 37 64 0 118.424 5.857 0.032 -0.106 -0.229
C2B C3B #9 C3 64 37 37 0 118.424 5.857 0.043 -0.143 -0.229
C3 C3B #9 H1B 37 37 5 0 121.176 0.605 0.032 0.012 0.250
H1B C3B #9 C3 5 37 37 0 121.176 0.605 0.002 0.001 0.279
C2B C3B #9 H1B 64 37 5 0 120.400 -1.046 0.043 -0.041 0.364
H1B C3B #9 C2B 5 37 64 0 120.400 -1.046 0.002 -0.001 0.167
C1B N1B #10 S1B 64 65 44 0 102.729 -1.100 -0.010 0.015 0.543
S1B N1B #10 C1B 44 65 64 0 102.729 -1.100 -0.010 0.022 0.816
C1B C2B #11 C3B 64 64 37 0 124.778 -11.309 0.041 -0.441 0.377
C3B C2B #11 C1B 37 64 64 0 124.778 -11.309 0.043 -0.335 0.277
C1B C2B #11 N2B 64 64 65 0 110.264 -3.306 0.041 -0.027 0.079
N2B C2B #11 C1B 65 64 64 0 110.264 -3.306 0.012 -0.041 0.403
C3B C2B #11 N2B 37 64 65 0 124.958 -9.886 0.043 -0.317 0.300
N2B C2B #11 C3B 65 64 37 0 124.958 -9.886 0.012 -0.090 0.300
N1B S1B #13 N2B 65 44 65 0 100.647 -0.500 -0.010 0.004 0.300
N2B S1B #13 N1B 65 44 65 0 100.647 -0.500 -0.008 0.003 0.300
C2B N2B #14 S1B 64 65 44 0 106.961 3.132 0.012 0.052 0.543
S1B N2B #14 C2B 44 65 64 0 106.961 3.132 -0.008 -0.051 0.816
TOTAL STRETCH-BEND STRAIN ENERGY = -2.9145
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C1B #8 65 64 64 64 0.000 0.000 0.040
N1 C1 C1B C2 #5 65 64 64 64 0.000 0.000 0.040
C2 C1 C1B N1 #2 64 64 64 65 0.000 0.000 0.040
N2 C2 C1 C3 #6 65 64 64 37 0.000 0.000 0.040
N2 C2 C3 C1 #4 65 64 37 64 0.000 0.000 0.040
C1 C2 C3 N2 #3 64 64 37 65 0.000 0.000 0.040
C2 C3 H1 C3B #9 64 37 5 37 0.000 0.000 0.012
C2 C3 C3B H1 #7 64 37 37 5 0.000 0.000 0.012
H1 C3 C3B C2 #5 5 37 37 64 0.000 0.000 0.012
C1 C1B N1B C2B #11 64 64 65 64 0.000 0.000 0.040
C1 C1B C2B N1B #10 64 64 64 65 0.000 0.000 0.040
N1B C1B C2B C1 #4 65 64 64 64 0.000 0.000 0.040
C3 C3B C2B H1B #12 37 37 64 5 0.000 0.000 0.012
C3 C3B H1B C2B #11 37 37 5 64 0.000 0.000 0.012
C2B C3B H1B C3 #6 64 37 5 37 0.000 0.000 0.012
C1B C2B C3B N2B #14 64 64 37 65 0.000 0.000 0.040
C1B C2B N2B C3B #9 64 64 65 37 0.000 0.000 0.040
C3B C2B N2B C1B #8 37 64 65 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 C1 #4 C2 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
S1 N1 #2 C1 #4 C1B 44 65 64 64 0 179.997 0.000 0.000 7.000 0.000
S1 N2 #3 C2 #5 C1 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
S1 N2 #3 C2 #5 C3 44 65 64 37 0 -179.997 0.000 0.000 7.000 0.000
N1 S1 #1 N2 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000
N1 C1 #4 C2 #5 N2 65 64 64 65 0 0.003 0.000 0.000 7.000 0.000
N1 C1 #4 C2 #5 C3 65 64 64 37 0 179.998 0.000 0.000 7.000 0.000
N1 C1 #4 C1B #8 N1B 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000
N1 C1 #4 C1B #8 C2B 65 64 64 64 0 179.999 0.000 0.000 7.000 0.000
N2 S1 #1 N1 #2 C1 65 44 65 64 0 0.001 0.000 0.000 7.000 0.000
N2 C2 #5 C1 #4 C1B 65 64 64 64 0 -179.997 0.000 0.000 7.000 0.000
N2 C2 #5 C3 #6 H1 65 64 37 5 0 -0.004 0.000 0.000 7.000 0.000
N2 C2 #5 C3 #6 C3B 65 64 37 37 0 179.998 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 H1 64 64 37 5 0 -179.998 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 C3B 64 64 37 37 0 0.004 0.000 0.000 7.000 0.000
C1 C1B #8 N1B #10 S1B 64 64 65 44 0 179.999 0.000 0.000 7.000 0.000
C1 C1B #8 C2B #11 C3B 64 64 64 37 0 0.003 0.000 0.000 7.000 0.000
C1 C1B #8 C2B #11 N2B 64 64 64 65 0 -179.997 0.000 0.000 7.000 0.000
C2 C1 #4 C1B #8 N1B 64 64 64 65 0 -179.996 0.000 0.000 7.000 0.000
C2 C1 #4 C1B #8 C2B 64 64 64 64 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #6 C3B #9 C2B 64 37 37 64 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #6 C3B #9 H1B 64 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 C1B 37 64 64 64 0 -0.002 0.000 0.000 7.000 0.000
C3 C3B #9 C2B #11 C1B 37 37 64 64 0 -0.001 0.000 0.000 7.000 0.000
C3 C3B #9 C2B #11 N2B 37 37 64 65 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #6 C3B #9 C2B 5 37 37 64 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #6 C3B #9 H1B 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
C1B N1B #10 S1B #13 N2B 64 65 44 65 0 -0.004 0.000 0.000 7.000 0.000
C1B C2B #11 C3B #9 H1B 64 64 37 5 0 -179.997 0.000 0.000 7.000 0.000
C1B C2B #11 N2B #14 S1B 64 64 65 44 0 -0.001 0.000 0.000 7.000 0.000
C3B C2B #11 C1B #8 N1B 37 64 64 65 0 179.998 0.000 0.000 7.000 0.000
C3B C2B #11 N2B #14 S1B 37 64 65 44 0 179.999 0.000 0.000 7.000 0.000
N1B C1B #8 C2B #11 N2B 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000
N1B S1B #13 N2B #14 C2B 65 44 65 64 0 0.003 0.000 0.000 7.000 0.000
C2B C1B #8 N1B #10 S1B 64 64 65 44 0 0.004 0.000 0.000 7.000 0.000
H1B C3B #9 C2B #11 N2B 5 37 64 65 0 0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.407 9.794 22.667 -12.873 6.613 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #6 S1 #1 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134
C3 #6 N1 #2 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068
H1 #7 S1 #1 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044
H1 #7 N2 #3 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030
H1 #7 C1 #4 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025
C1B #8 S1 #1 3.776 0.032 0.642 -0.610 8.298 4.286 0.134
C1B #8 N2 #3 3.626 -0.008 0.273 -0.281 -9.968 4.055 0.068
C1B #8 C3 #6 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068
C1B #8 H1 #7 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025
C3B #9 S1 #1 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134
C3B #9 N1 #2 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068
C3B #9 N2 #3 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068
C3B #9 C1 #4 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068
N1B #10 S1 #1 4.520 -0.107 0.045 -0.151 -16.341 4.162 0.130
N1B #10 N1 #2 2.918 1.123 2.052 -0.929 21.785 3.890 0.072
N1B #10 C2 #5 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068
N1B #10 C3 #6 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068
N1B #10 C3B #9 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068
C2B #11 S1 #1 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134
C2B #11 N1 #2 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068
C2B #11 N2 #3 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068
C2B #11 C2 #5 2.759 4.482 6.492 -2.010 7.395 4.193 0.068
C2B #11 H1 #7 3.426 -0.008 0.087 -0.095 3.104 3.793 0.025
H1B #12 C1 #4 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025
H1B #12 C2 #5 3.426 -0.008 0.087 -0.095 3.103 3.793 0.025
H1B #12 H1 #7 2.530 0.032 0.154 -0.123 2.172 2.970 0.022
H1B #12 C1B #8 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025
S1B #13 N1 #2 4.520 -0.107 0.045 -0.151 -16.340 4.162 0.130
S1B #13 C1 #4 3.776 0.032 0.642 -0.610 8.298 4.286 0.134
S1B #13 C2 #5 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134
S1B #13 C3 #6 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134
S1B #13 C3B #9 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134
S1B #13 H1B #12 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044
N2B #14 C1 #4 3.626 -0.008 0.273 -0.281 -9.969 4.055 0.068
N2B #14 C2 #5 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068
N2B #14 C3 #6 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068
N2B #14 H1B #12 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CISPOJ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 2 1
EXOCYCLIC MULT BOND 3 4
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 12
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63
N1 #9 66 N2 #10 66 N3 #11 65 N4 #12 39
N5 #13 39 N6 #14 65 N7 #15 45 N8 #16 45
O1 #17 32 O2 #18 32 O3 #19 32 O4 #20 32
H1 #21 5 H5 #22 5 H7 #23 5 H4 #24 23
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A
N1 #9 N5B N2 #10 N5B N3 #11 N5A N4 #12 NPYL
N5 #13 NPYL N6 #14 N5A N7 #15 NO2 N8 #16 NO2
O1 #17 O2N O2 #18 O2N O3 #19 O2N O4 #20 O2N
H1 #21 HC H5 #22 HC H7 #23 HC H4 #24 HPYL
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.150 C2 #2 -0.152 C3 #3 0.000 C4 #4 0.133
C5 #5 -0.150 C6 #6 0.133 C7 #7 0.139 C8 #8 0.111
N1 #9 -0.338 N2 #10 0.000 N3 #11 -0.418 N4 #12 0.300
N5 #13 0.646 N6 #14 -0.707 N7 #15 0.907 N8 #16 0.907
O1 #17 -0.520 O2 #18 -0.520 O3 #19 -0.520 O4 #20 -0.520
H1 #21 0.150 H5 #22 0.150 H7 #23 0.150 H4 #24 0.270
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000
N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000
O1 #17 0.000 O2 #18 0.000 O3 #19 0.000 O4 #20 0.000
H1 #21 0.000 H5 #22 0.000 H7 #23 0.000 H4 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.57227
Bond Stretching 3.54236
Angle Bending 9.95666
Out-of-Plane Bending 0.00143
Stretch-Bend 0.87045
Bond Torsion
Rotatable Bonds 1.55358
Ring Bonds 0.00647
Total Torsion 1.56005
Nonbonded
vdW Repulsion 59.22089
vdW Attraction -29.81242
Net vdW 29.40847
Electrostatic 24.23285
RMS gradient = 1.97E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 63 0 1.410 1.372 0.038 0.598 6.095
C1 #1 C6 #6 37 37 0 1.408 1.374 0.034 0.429 5.573
C1 #1 H1 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C2 #2 C3 #3 63 64 0 1.398 1.377 0.021 0.226 7.118
C2 #2 N5 #13 63 39 0 1.386 1.364 0.022 0.205 6.301
C3 #3 C4 #4 64 37 0 1.412 1.379 0.033 0.456 6.161
C3 #3 C7 #7 64 64 0 1.414 1.418 -0.004 0.004 4.313
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.338 5.573
C4 #4 N7 #15 37 45 0 1.459 1.431 0.028 0.252 4.705
C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.227 5.573
C5 #5 H5 #22 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 N8 #16 37 45 0 1.472 1.431 0.041 0.527 4.705
C7 #7 N6 #14 64 65 0 1.334 1.335 -0.001 0.001 8.258
C7 #7 H7 #23 64 5 0 1.085 1.080 0.005 0.009 5.506
C8 #8 N1 #9 63 66 0 1.313 1.313 0.000 0.000 8.326
C8 #8 N4 #12 63 39 0 1.358 1.364 -0.006 0.015 6.301
C8 #8 N5 #13 63 39 1 1.376 1.369 0.007 0.023 6.137
N1 #9 N2 #10 66 66 0 1.378 1.368 0.010 0.027 3.874
N2 #10 N3 #11 66 65 0 1.329 1.323 0.006 0.019 7.243
N3 #11 N4 #12 65 39 0 1.341 1.339 0.002 0.001 5.513
N4 #12 H4 #24 39 23 0 1.014 1.012 0.002 0.002 7.112
N5 #13 N6 #14 39 65 0 1.355 1.339 0.016 0.100 5.513
N7 #15 O1 #17 45 32 0 1.237 1.233 0.004 0.013 9.420
N7 #15 O2 #18 45 32 0 1.237 1.233 0.004 0.013 9.420
N8 #16 O3 #19 45 32 0 1.238 1.233 0.005 0.018 9.420
N8 #16 O4 #20 45 32 0 1.237 1.233 0.004 0.013 9.420
TOTAL BOND STRAIN ENERGY = 3.5424
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 63 37 37 0 117.769 111.243 6.526 0.426 0.478
C2 C1 #1 H1 63 37 5 0 120.686 121.238 -0.552 0.005 0.702
C6 C1 #1 H1 37 37 5 0 121.545 120.571 0.974 0.012 0.563
C1 C2 #2 C3 37 63 64 0 122.272 122.881 -0.609 0.006 0.679
C1 C2 #2 N5 37 63 39 0 131.975 132.046 -0.071 0.000 1.011
C3 C2 #2 N5 64 63 39 0 105.753 107.255 -1.502 0.041 0.813
C2 C3 #3 C4 63 64 37 0 118.153 117.966 0.187 0.001 0.906
C2 C3 #3 C7 63 64 64 0 104.200 108.239 -4.039 0.318 0.866
C4 C3 #3 C7 37 64 64 0 137.645 136.087 1.558 0.045 0.854
C3 C4 #4 C5 64 37 37 0 121.136 112.567 8.569 0.640 0.423
C3 C4 #4 N7 64 37 45 0 119.142 110.199 8.943 1.900 1.156
C5 C4 #4 N7 37 37 45 0 119.719 112.337 7.382 1.262 1.114
C4 C5 #5 C6 37 37 37 0 119.076 119.977 -0.901 0.012 0.669
C4 C5 #5 H5 37 37 5 0 120.133 120.571 -0.438 0.002 0.563
C6 C5 #5 H5 37 37 5 0 120.791 120.571 0.220 0.001 0.563
C1 C6 #6 C5 37 37 37 0 121.593 119.977 1.616 0.038 0.669
C1 C6 #6 N8 37 37 45 0 119.153 112.337 6.816 1.081 1.114
C5 C6 #6 N8 37 37 45 0 119.254 112.337 6.917 1.112 1.114
C3 C7 #7 N6 64 64 65 0 113.038 113.570 -0.532 0.006 0.916
C3 C7 #7 H7 64 64 5 0 128.519 127.405 1.114 0.015 0.546
N6 C7 #7 H7 65 64 5 0 118.444 118.412 0.032 0.000 0.664
N1 C8 #8 N4 66 63 39 0 109.181 110.865 -1.684 0.064 1.012
N1 C8 #8 N5 66 63 39 1 127.371 120.834 6.537 0.979 1.095
N4 C8 #8 N5 39 63 39 1 123.448 119.174 4.274 0.429 1.105
C8 N1 #9 N2 63 66 66 0 105.174 106.735 -1.561 0.076 1.406
N1 N2 #10 N3 66 66 65 0 111.178 111.306 -0.128 0.001 1.932
N2 N3 #11 N4 66 65 39 0 105.147 106.360 -1.213 0.052 1.589
C8 N4 #12 N3 63 39 65 0 109.320 112.087 -2.767 0.220 1.284
C8 N4 #12 H4 63 39 23 0 129.503 127.770 1.733 0.036 0.551
N3 N4 #12 H4 65 39 23 0 121.178 118.352 2.826 0.129 0.752
C2 N5 #13 C8 63 39 63 1 130.234 128.078 2.156 0.089 0.887
C2 N5 #13 N6 63 39 65 0 112.807 112.087 0.720 0.015 1.284
C8 N5 #13 N6 63 39 65 1 116.958 117.990 -1.032 0.027 1.146
C7 N6 #14 N5 64 65 39 0 104.199 101.550 2.649 0.262 1.738
C4 N7 #15 O1 37 45 32 0 117.902 117.857 0.045 0.000 1.298
C4 N7 #15 O2 37 45 32 0 117.121 117.857 -0.736 0.015 1.298
O1 N7 #15 O2 32 45 32 0 124.976 128.036 -3.060 0.307 1.467
C6 N8 #16 O3 37 45 32 0 117.433 117.857 -0.424 0.005 1.298
C6 N8 #16 O4 37 45 32 0 117.694 117.857 -0.163 0.001 1.298
O3 N8 #16 O4 32 45 32 0 124.873 128.036 -3.163 0.329 1.467
TOTAL ANGLE STRAIN ENERGY = 9.9567
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 63 37 37 0 117.769 6.526 0.038 -0.135 -0.215
C6 C1 #1 C2 37 37 63 0 117.769 6.526 0.034 -0.096 -0.173
C2 C1 #1 H1 63 37 5 0 120.686 -0.552 0.038 -0.023 0.434
H1 C1 #1 C2 5 37 63 0 120.686 -0.552 0.005 -0.002 0.216
C6 C1 #1 H1 37 37 5 0 121.545 0.974 0.034 0.021 0.250
H1 C1 #1 C6 5 37 37 0 121.545 0.974 0.005 0.004 0.279
C1 C2 #2 C3 37 63 64 0 122.272 -0.609 0.038 0.003 -0.045
C3 C2 #2 C1 64 63 37 0 122.272 -0.609 0.021 -0.016 0.497
C1 C2 #2 N5 37 63 39 0 131.975 -0.071 0.038 -0.001 0.178
N5 C2 #2 C1 39 63 37 0 131.975 -0.071 0.022 -0.002 0.523
C3 C2 #2 N5 64 63 39 0 105.753 -1.502 0.021 -0.033 0.409
N5 C2 #2 C3 39 63 64 0 105.753 -1.502 0.022 -0.035 0.422
C2 C3 #3 C4 63 64 37 0 118.153 0.187 0.021 0.003 0.299
C4 C3 #3 C2 37 64 63 0 118.153 0.187 0.033 0.001 0.059
C2 C3 #3 C7 63 64 64 0 104.200 -4.039 0.021 -0.045 0.206
C7 C3 #3 C2 64 64 63 0 104.200 -4.039 -0.004 0.001 0.030
C4 C3 #3 C7 37 64 64 0 137.645 1.558 0.033 0.036 0.277
C7 C3 #3 C4 64 64 37 0 137.645 1.558 -0.004 -0.005 0.377
C3 C4 #4 C5 64 37 37 0 121.136 8.569 0.033 -0.163 -0.229
C5 C4 #4 C3 37 37 64 0 121.136 8.569 0.030 -0.147 -0.229
C3 C4 #4 N7 64 37 45 0 119.142 8.943 0.033 0.223 0.300
N7 C4 #4 C3 45 37 64 0 119.142 8.943 0.028 0.189 0.300
C5 C4 #4 N7 37 37 45 0 119.719 7.382 0.030 0.166 0.300
N7 C4 #4 C5 45 37 37 0 119.719 7.382 0.028 0.156 0.300
C4 C5 #5 C6 37 37 37 0 119.076 -0.901 0.030 0.028 -0.411
C6 C5 #5 C4 37 37 37 0 119.076 -0.901 0.024 0.023 -0.411
C4 C5 #5 H5 37 37 5 0 120.133 -0.438 0.030 -0.008 0.250
H5 C5 #5 C4 5 37 37 0 120.133 -0.438 0.006 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 120.791 0.220 0.024 0.003 0.250
H5 C5 #5 C6 5 37 37 0 120.791 0.220 0.006 0.001 0.279
C1 C6 #6 C5 37 37 37 0 121.593 1.616 0.034 -0.056 -0.411
C5 C6 #6 C1 37 37 37 0 121.593 1.616 0.024 -0.041 -0.411
C1 C6 #6 N8 37 37 45 0 119.153 6.816 0.034 0.174 0.300
N8 C6 #6 C1 45 37 37 0 119.153 6.816 0.041 0.211 0.300
C5 C6 #6 N8 37 37 45 0 119.254 6.917 0.024 0.127 0.300
N8 C6 #6 C5 45 37 37 0 119.254 6.917 0.041 0.214 0.300
C3 C7 #7 N6 64 64 65 0 113.038 -0.532 -0.004 0.000 0.079
N6 C7 #7 C3 65 64 64 0 113.038 -0.532 -0.001 0.001 0.403
C3 C7 #7 H7 64 64 5 0 128.519 1.114 -0.004 -0.004 0.369
H7 C7 #7 C3 5 64 64 0 128.519 1.114 0.005 0.001 0.085
N6 C7 #7 H7 65 64 5 0 118.444 0.032 -0.001 0.000 0.436
H7 C7 #7 N6 5 64 65 0 118.444 0.032 0.005 0.000 0.051
N1 C8 #8 N4 66 63 39 0 109.181 -1.684 0.000 0.000 0.525
N4 C8 #8 N1 39 63 66 0 109.181 -1.684 -0.006 0.010 0.436
N1 C8 #8 N5 66 63 39 1 127.371 6.537 0.000 -0.001 0.300
N5 C8 #8 N1 39 63 66 1 127.371 6.537 0.007 0.036 0.300
N4 C8 #8 N5 39 63 39 1 123.448 4.274 -0.006 -0.018 0.300
N5 C8 #8 N4 39 63 39 1 123.448 4.274 0.007 0.024 0.300
C8 N1 #9 N2 63 66 66 0 105.174 -1.561 0.000 0.000 0.234
N2 N1 #9 C8 66 66 63 0 105.174 -1.561 0.010 -0.003 0.077
N1 N2 #10 N3 66 66 65 0 111.178 -0.128 0.010 0.000 0.101
N3 N2 #10 N1 65 66 66 0 111.178 -0.128 0.006 0.000 0.199
N2 N3 #11 N4 66 65 39 0 105.147 -1.213 0.006 -0.005 0.258
N4 N3 #11 N2 39 65 66 0 105.147 -1.213 0.002 -0.002 0.397
C8 N4 #12 N3 63 39 65 0 109.320 -2.767 -0.006 0.029 0.741
N3 N4 #12 C8 65 39 63 0 109.320 -2.767 0.002 -0.006 0.506
C8 N4 #12 H4 63 39 23 0 129.503 1.733 -0.006 -0.010 0.422
H4 N4 #12 C8 23 39 63 0 129.503 1.733 0.002 -0.001 -0.131
N3 N4 #12 H4 65 39 23 0 121.178 2.826 0.002 0.004 0.281
H4 N4 #12 N3 23 39 65 0 121.178 2.826 0.002 -0.002 -0.122
C2 N5 #13 C8 63 39 63 1 130.234 2.156 0.022 0.035 0.300
C8 N5 #13 C2 63 39 63 1 130.234 2.156 0.007 0.012 0.300
C2 N5 #13 N6 63 39 65 0 112.807 0.720 0.022 0.029 0.741
N6 N5 #13 C2 65 39 63 0 112.807 0.720 0.016 0.015 0.506
C8 N5 #13 N6 63 39 65 1 116.958 -1.032 0.007 -0.006 0.300
N6 N5 #13 C8 65 39 63 1 116.958 -1.032 0.016 -0.013 0.300
C7 N6 #14 N5 64 65 39 0 104.199 2.649 -0.001 -0.004 0.644
N5 N6 #14 C7 39 65 64 0 104.199 2.649 0.016 0.057 0.528
C4 N7 #15 O1 37 45 32 0 117.902 0.045 0.028 0.001 0.300
O1 N7 #15 C4 32 45 37 0 117.902 0.045 0.004 0.000 0.300
C4 N7 #15 O2 37 45 32 0 117.121 -0.736 0.028 -0.016 0.300
O2 N7 #15 C4 32 45 37 0 117.121 -0.736 0.004 -0.002 0.300
O1 N7 #15 O2 32 45 32 0 124.976 -3.060 0.004 -0.010 0.300
O2 N7 #15 O1 32 45 32 0 124.976 -3.060 0.004 -0.010 0.300
C6 N8 #16 O3 37 45 32 0 117.433 -0.424 0.041 -0.013 0.300
O3 N8 #16 C6 32 45 37 0 117.433 -0.424 0.005 -0.002 0.300
C6 N8 #16 O4 37 45 32 0 117.694 -0.163 0.041 -0.005 0.300
O4 N8 #16 C6 32 45 37 0 117.694 -0.163 0.004 -0.001 0.300
O3 N8 #16 O4 32 45 32 0 124.873 -3.163 0.005 -0.012 0.300
O4 N8 #16 O3 32 45 32 0 124.873 -3.163 0.004 -0.011 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8704
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H1 #21 63 37 37 5 0.000 0.000 0.008
C2 C1 H1 C6 #6 63 37 5 37 0.000 0.000 0.008
C6 C1 H1 C2 #2 37 37 5 63 0.000 0.000 0.008
C1 C2 C3 N5 #13 37 63 64 39 0.000 0.000 0.010
C1 C2 N5 C3 #3 37 63 39 64 0.000 0.000 0.010
C3 C2 N5 C1 #1 64 63 39 37 0.000 0.000 0.010
C2 C3 C4 C7 #7 63 64 37 64 -0.398 0.000 -0.011
C2 C3 C7 C4 #4 63 64 64 37 0.362 0.000 -0.011
C4 C3 C7 C2 #2 37 64 64 63 -0.521 0.000 -0.011
C3 C4 C5 N7 #15 64 37 37 45 -0.544 0.000 0.035
C3 C4 N7 C5 #5 64 37 45 37 0.533 0.000 0.035
C5 C4 N7 C3 #3 37 37 45 64 -0.536 0.000 0.035
C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 N8 #16 37 37 37 45 -0.069 0.000 0.035
C1 C6 N8 C5 #5 37 37 45 37 0.067 0.000 0.035
C5 C6 N8 C1 #1 37 37 45 37 -0.067 0.000 0.035
C3 C7 N6 H7 #23 64 64 65 5 0.000 0.000 0.052
C3 C7 H7 N6 #14 64 64 5 65 0.000 0.000 0.052
N6 C7 H7 C3 #3 65 64 5 64 0.000 0.000 0.052
N1 C8 N4 N5 #13 66 63 39 39 0.000 0.000 0.050
N1 C8 N5 N4 #12 66 63 39 39 0.059 0.000 0.050
N4 C8 N5 N1 #9 39 63 39 66 0.000 0.000 0.050
C8 N4 N3 H4 #24 63 39 65 23 0.000 0.000 0.021
C8 N4 H4 N3 #11 63 39 23 65 0.000 0.000 0.021
N3 N4 H4 C8 #8 65 39 23 63 0.000 0.000 0.021
C2 N5 C8 N6 #14 63 39 63 65 0.134 0.000 0.020
C2 N5 N6 C8 #8 63 39 65 63 -0.111 0.000 0.020
C8 N5 N6 C2 #2 63 39 65 63 0.115 0.000 0.020
C4 N7 O1 O2 #18 37 45 32 32 -0.287 0.000 0.150
C4 N7 O2 O1 #17 37 45 32 32 0.285 0.000 0.150
O1 N7 O2 C4 #4 32 45 32 37 -0.309 0.000 0.150
C6 N8 O3 O4 #20 37 45 32 32 0.000 0.000 0.150
C6 N8 O4 O3 #19 37 45 32 32 0.000 0.000 0.150
O3 N8 O4 C6 #6 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0014
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 63 64 37 0 0.031 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 C7 37 63 64 64 0 179.620 0.000 0.000 7.000 0.000
C1 C2 #2 N5 #13 C8 37 63 39 63 0 0.422 0.000 0.000 4.000 0.000
C1 C2 #2 N5 #13 N6 37 63 39 65 0 -179.433 0.000 0.000 4.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.164 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.881 0.000 0.000 7.000 0.000
C1 C6 #6 N8 #16 O3 37 37 45 32 0 -172.092 0.034 0.000 1.800 0.000
C1 C6 #6 N8 #16 O4 37 37 45 32 0 7.870 0.034 0.000 1.800 0.000
C2 C1 #1 C6 #6 C5 63 37 37 37 0 0.032 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N8 63 37 37 45 0 179.953 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 63 64 37 37 0 0.172 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N7 63 64 37 45 0 179.550 0.000 0.000 7.000 0.000
C2 C3 #3 C7 #7 N6 63 64 64 65 0 0.092 0.000 0.000 7.000 0.000
C2 C3 #3 C7 #7 H7 63 64 64 5 0 -179.895 0.000 0.000 7.000 0.000
C2 N5 #13 C8 #8 N1 63 39 63 66 1 0.098 0.000 0.000 6.000 0.000
C2 N5 #13 C8 #8 N4 63 39 63 39 1 -179.973 0.000 0.000 6.000 0.000
C2 N5 #13 N6 #14 C7 63 39 65 64 0 -0.492 0.000 0.000 4.000 0.000
C3 C2 #2 C1 #1 C6 64 63 37 37 0 -0.131 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 H1 64 63 37 5 0 179.900 0.000 0.000 7.000 0.000
C3 C2 #2 N5 #13 C8 64 63 39 63 0 -179.587 0.000 0.000 4.000 0.000
C3 C2 #2 N5 #13 N6 64 63 39 65 0 0.559 0.000 0.000 4.000 0.000
C3 C4 #4 C5 #5 C6 64 37 37 37 0 -0.268 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 64 37 37 5 0 179.776 0.000 0.000 7.000 0.000
C3 C4 #4 N7 #15 O1 64 37 45 32 0 26.824 0.367 0.000 1.800 0.000
C3 C4 #4 N7 #15 O2 64 37 45 32 0 -153.498 0.358 0.000 1.800 0.000
C3 C7 #7 N6 #14 N5 64 64 65 39 0 0.235 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.961 0.000 0.000 7.000 0.000
C4 C3 #3 C7 #7 N6 37 64 64 65 0 179.554 0.000 0.000 7.000 0.000
C4 C3 #3 C7 #7 H7 37 64 64 5 0 -0.433 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N8 37 37 37 45 0 -179.757 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C7 37 37 64 64 0 -179.237 0.001 0.000 7.000 0.000
C5 C4 #4 N7 #15 O1 37 37 45 32 0 -153.790 0.351 0.000 1.800 0.000
C5 C4 #4 N7 #15 O2 37 37 45 32 0 25.888 0.343 0.000 1.800 0.000
C5 C6 #6 C1 #1 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C6 #6 N8 #16 O3 37 37 45 32 0 7.832 0.033 0.000 1.800 0.000
C5 C6 #6 N8 #16 O4 37 37 45 32 0 -172.207 0.033 0.000 1.800 0.000
C6 C1 #1 C2 #2 N5 37 37 63 39 0 179.859 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 N7 37 37 37 45 0 -179.642 0.000 0.000 7.000 0.000
C7 C3 #3 C2 #2 N5 64 64 63 39 0 -0.372 0.000 0.000 7.000 0.000
C7 C3 #3 C4 #4 N7 64 64 37 45 0 0.141 0.000 0.000 7.000 0.000
C7 N6 #14 N5 #13 C8 64 65 39 63 0 179.632 0.000 0.000 4.000 0.000
C8 N1 #9 N2 #10 N3 63 66 66 65 0 -0.015 0.000 0.000 7.000 0.000
C8 N4 #12 N3 #11 N2 63 39 65 66 0 0.016 0.000 0.000 4.000 0.000
N1 C8 #8 N4 #12 N3 66 63 39 65 0 -0.026 0.000 0.000 4.000 0.000
N1 C8 #8 N4 #12 H4 66 63 39 23 0 179.952 0.000 0.000 4.000 0.000
N1 C8 #8 N5 #13 N6 66 63 39 65 1 179.948 0.000 0.000 6.000 0.000
N1 N2 #10 N3 #11 N4 66 66 65 39 0 -0.001 0.000 0.000 7.000 0.000
N2 N1 #9 C8 #8 N4 66 66 63 39 0 0.024 0.000 0.000 7.000 0.000
N2 N1 #9 C8 #8 N5 66 66 63 39 0 179.961 0.000 0.000 7.000 0.000
N2 N3 #11 N4 #12 H4 66 65 39 23 0 -179.964 0.000 0.000 4.000 0.000
N3 N4 #12 C8 #8 N5 65 39 63 39 0 -179.966 0.000 0.000 4.000 0.000
N4 C8 #8 N5 #13 N6 39 63 39 65 1 -0.123 0.000 0.000 6.000 0.000
N5 C2 #2 C1 #1 H1 39 63 37 5 0 -0.110 0.000 0.000 7.000 0.000
N5 C8 #8 N4 #12 H4 39 63 39 23 0 0.012 0.000 0.000 4.000 0.000
N5 N6 #14 C7 #7 H7 39 65 64 5 0 -179.777 0.000 0.000 7.000 0.000
N7 C4 #4 C5 #5 H5 45 37 37 5 0 0.402 0.000 0.000 7.000 0.000
N8 C6 #6 C1 #1 H1 45 37 37 5 0 -0.078 0.000 0.000 7.000 0.000
N8 C6 #6 C5 #5 H5 45 37 37 5 0 0.198 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.5601
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
55.195 29.408 59.221 -29.812 24.233 1.554
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.818 3.648 5.404 -1.756 -1.732 4.193 0.068
C5 #5 C2 #2 2.798 3.915 5.753 -1.838 1.989 4.193 0.068
C6 #6 C3 #3 2.814 3.707 5.482 -1.774 0.000 4.193 0.068
C7 #7 C1 #1 3.580 0.092 0.472 -0.379 -1.429 4.193 0.068
C7 #7 C5 #5 3.844 -0.037 0.202 -0.239 -1.332 4.193 0.068
C7 #7 C6 #6 4.188 -0.068 0.069 -0.137 1.447 4.193 0.068
C8 #8 C1 #1 3.218 0.771 1.525 -0.754 -1.263 4.193 0.068
C8 #8 C3 #3 3.576 0.095 0.477 -0.382 0.000 4.193 0.068
C8 #8 C6 #6 4.596 -0.054 0.021 -0.074 1.050 4.193 0.068
C8 #8 C7 #7 3.416 0.289 0.802 -0.513 1.102 4.193 0.068
N1 #9 C1 #1 3.205 0.298 0.791 -0.493 5.174 3.955 0.063
N1 #9 C2 #2 3.068 0.612 1.264 -0.653 4.094 3.955 0.063
N1 #9 C3 #3 4.378 -0.048 0.017 -0.065 0.000 3.955 0.063
N1 #9 C7 #7 4.533 -0.041 0.011 -0.051 -3.401 3.955 0.063
N2 #10 C2 #2 4.377 -0.048 0.017 -0.065 0.000 3.955 0.063
N4 #12 C1 #1 4.570 -0.051 0.017 -0.067 -3.230 4.095 0.069
N4 #12 C2 #2 3.731 -0.032 0.221 -0.253 -2.991 4.095 0.069
N4 #12 C3 #3 4.585 -0.050 0.016 -0.066 0.000 4.095 0.069
N4 #12 C7 #7 4.046 -0.069 0.080 -0.149 3.371 4.095 0.069
N5 #13 C4 #4 3.551 0.051 0.400 -0.349 5.939 4.095 0.069
N5 #13 C5 #5 4.160 -0.068 0.056 -0.124 -7.639 4.095 0.069
N5 #13 C6 #6 3.760 -0.040 0.201 -0.240 5.613 4.095 0.069
N5 #13 N2 #10 3.488 -0.034 0.217 -0.251 0.000 3.823 0.069
N5 #13 N3 #11 3.519 -0.008 0.292 -0.300 -18.832 3.938 0.072
N6 #14 C1 #1 3.664 -0.022 0.241 -0.263 7.109 4.055 0.068
N6 #14 C4 #4 3.692 -0.031 0.220 -0.250 -6.257 4.055 0.068
N6 #14 C5 #5 4.678 -0.043 0.010 -0.053 7.446 4.055 0.068
N6 #14 C6 #6 4.649 -0.044 0.011 -0.055 -6.643 4.055 0.068
N6 #14 N1 #9 3.583 -0.063 0.132 -0.195 16.382 3.767 0.070
N6 #14 N3 #11 4.060 -0.067 0.042 -0.109 23.873 3.890 0.072
N6 #14 N4 #12 2.740 2.713 4.208 -1.495 -18.900 3.938 0.072
N7 #15 C1 #1 4.277 -0.065 0.042 -0.107 -10.440 4.115 0.069
N7 #15 C2 #2 3.746 -0.031 0.224 -0.256 -9.022 4.115 0.069
N7 #15 C6 #6 3.752 -0.033 0.220 -0.253 7.903 4.115 0.069
N7 #15 C7 #7 3.184 0.698 1.429 -0.730 9.695 4.115 0.069
N7 #15 N6 #14 4.468 -0.050 0.015 -0.065 -47.122 3.962 0.072
N8 #16 C2 #2 3.763 -0.036 0.212 -0.248 -8.982 4.115 0.069
N8 #16 C3 #3 4.286 -0.065 0.041 -0.106 0.000 4.115 0.069
N8 #16 C4 #4 3.761 -0.036 0.213 -0.249 7.883 4.115 0.069
O1 #17 C2 #2 4.161 -0.059 0.033 -0.092 6.216 3.955 0.064
O1 #17 C3 #3 2.782 2.159 3.408 -1.248 0.000 3.955 0.064
O1 #17 C5 #5 3.543 -0.010 0.254 -0.264 5.407 3.955 0.064
O1 #17 C7 #7 2.948 1.088 1.951 -0.863 -7.995 3.955 0.064
O1 #17 N6 #14 4.269 -0.049 0.014 -0.063 28.258 3.767 0.072
O2 #18 C3 #3 3.538 -0.008 0.258 -0.266 0.000 3.955 0.064
O2 #18 C5 #5 2.771 2.256 3.537 -1.281 6.887 3.955 0.064
O2 #18 C6 #6 4.150 -0.059 0.035 -0.094 -5.468 3.955 0.064
O2 #18 C7 #7 4.344 -0.051 0.019 -0.070 -5.455 3.955 0.064
O3 #19 C1 #1 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O3 #19 C4 #4 4.134 -0.060 0.036 -0.096 -5.489 3.955 0.064
O3 #19 C5 #5 2.733 2.611 4.008 -1.397 6.980 3.955 0.064
O4 #20 C1 #1 2.741 2.534 3.906 -1.372 6.961 3.955 0.064
O4 #20 C2 #2 4.147 -0.059 0.035 -0.094 6.237 3.955 0.064
O4 #20 C5 #5 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064
H1 #21 C3 #3 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025
H1 #21 C4 #4 3.908 -0.024 0.017 -0.040 1.674 3.793 0.025
H1 #21 C5 #5 3.441 -0.010 0.083 -0.093 -1.605 3.793 0.025
H1 #21 C8 #8 3.074 0.116 0.308 -0.192 1.762 3.793 0.025
H1 #21 N1 #9 2.623 0.307 0.647 -0.340 -6.300 3.368 0.034
H1 #21 N5 #13 2.895 0.181 0.429 -0.248 8.191 3.633 0.028
H1 #21 N8 #16 2.718 0.502 0.886 -0.385 12.239 3.667 0.028
H1 #21 O4 #20 2.461 0.744 1.267 -0.524 -10.314 3.368 0.034
H5 #22 C1 #1 3.438 -0.009 0.084 -0.093 -1.607 3.793 0.025
H5 #22 C2 #2 3.888 -0.024 0.018 -0.042 -1.918 3.793 0.025
H5 #22 C3 #3 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025
H5 #22 N7 #15 2.694 0.562 0.969 -0.408 12.348 3.667 0.028
H5 #22 N8 #16 2.698 0.551 0.954 -0.404 12.329 3.667 0.028
H5 #22 O2 #18 2.515 0.568 1.024 -0.456 -10.098 3.368 0.034
H5 #22 O3 #19 2.437 0.837 1.395 -0.558 -10.414 3.368 0.034
H7 #23 C2 #2 3.283 0.020 0.145 -0.126 -1.699 3.793 0.025
H7 #23 C4 #4 3.135 0.078 0.247 -0.169 1.560 3.793 0.025
H7 #23 N5 #13 3.148 0.022 0.166 -0.144 7.542 3.633 0.028
H7 #23 N7 #15 3.188 0.018 0.156 -0.138 13.955 3.667 0.028
H7 #23 O1 #17 2.582 0.398 0.784 -0.386 -9.842 3.368 0.034
H4 #24 N5 #13 2.786 0.064 0.268 -0.204 15.308 3.299 0.034
H4 #24 N6 #14 2.601 -0.017 0.017 -0.035 -23.905 2.602 0.017
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CITDIS
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 CL2 #3 12 C3 #4 37
CL3 #5 12 C4 #6 37 H4 #7 5 C5 #8 37
H5 #9 5 C6 #10 37 CL6 #11 12 O1 #12 6
C7 #13 3 O7 #14 7 C8 #15 1 H81 #16 5
H82 #17 5 H83 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB CL2 #3 CL C3 #4 CB
CL3 #5 CL C4 #6 CB H4 #7 HC C5 #8 CB
H5 #9 HC C6 #10 CB CL6 #11 CL O1 #12 OC=O
C7 #13 COO O7 #14 O=CO C8 #15 CR H81 #16 HC
H82 #17 HC H83 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.083 C2 #2 0.177 CL2 #3 -0.177 C3 #4 0.177
CL3 #5 -0.177 C4 #6 -0.150 H4 #7 0.150 C5 #8 -0.150
H5 #9 0.150 C6 #10 0.177 CL6 #11 -0.177 O1 #12 -0.232
C7 #13 0.659 O7 #14 -0.570 C8 #15 0.061 H81 #16 0.000
H82 #17 0.000 H83 #18 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 CL2 #3 0.000 C3 #4 0.000
CL3 #5 0.000 C4 #6 0.000 H4 #7 0.000 C5 #8 0.000
H5 #9 0.000 C6 #10 0.000 CL6 #11 0.000 O1 #12 0.000
C7 #13 0.000 O7 #14 0.000 C8 #15 0.000 H81 #16 0.000
H82 #17 0.000 H83 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.12371
Bond Stretching 2.26936
Angle Bending 4.55716
Out-of-Plane Bending 0.01300
Stretch-Bend 0.13746
Bond Torsion
Rotatable Bonds 4.15593
Ring Bonds 0.04740
Total Torsion 4.20333
Nonbonded
vdW Repulsion 45.29853
vdW Attraction -24.41492
Net vdW 20.88361
Electrostatic 0.05980
RMS gradient = 2.17E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.320 5.573
C1 #1 C6 #10 37 37 0 1.400 1.374 0.026 0.256 5.573
C1 #1 O1 #12 37 6 0 1.401 1.376 0.025 0.240 5.614
C2 #2 CL2 #3 37 12 0 1.733 1.721 0.012 0.036 3.378
C2 #2 C3 #4 37 37 0 1.401 1.374 0.027 0.278 5.573
C3 #4 CL3 #5 37 12 0 1.729 1.721 0.008 0.014 3.378
C3 #4 C4 #6 37 37 0 1.400 1.374 0.026 0.267 5.573
C4 #6 H4 #7 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #6 C5 #8 37 37 0 1.397 1.374 0.023 0.204 5.573
C5 #8 H5 #9 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #8 C6 #10 37 37 0 1.394 1.374 0.020 0.155 5.573
C6 #10 CL6 #11 37 12 0 1.725 1.721 0.004 0.004 3.378
O1 #12 C7 #13 6 3 0 1.390 1.355 0.035 0.464 5.801
C7 #13 O7 #14 3 7 0 1.224 1.222 0.002 0.003 12.950
C7 #13 C8 #15 3 1 0 1.499 1.492 0.007 0.014 4.190
C8 #15 H81 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H82 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #15 H83 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2694
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.789 119.977 0.812 0.010 0.669
C2 C1 #1 O1 37 37 6 0 119.789 116.495 3.294 0.225 0.968
C6 C1 #1 O1 37 37 6 0 119.385 116.495 2.890 0.174 0.968
C1 C2 #2 CL2 37 37 12 0 119.534 118.495 1.039 0.022 0.950
C1 C2 #2 C3 37 37 37 0 119.013 119.977 -0.964 0.014 0.669
CL2 C2 #2 C3 12 37 37 0 121.450 118.495 2.955 0.178 0.950
C2 C3 #4 CL3 37 37 12 0 122.505 118.495 4.010 0.326 0.950
C2 C3 #4 C4 37 37 37 0 120.159 119.977 0.182 0.000 0.669
CL3 C3 #4 C4 12 37 37 0 117.334 118.495 -1.161 0.028 0.950
C3 C4 #6 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563
C3 C4 #6 C5 37 37 37 0 120.364 119.977 0.387 0.002 0.669
H4 C4 #6 C5 5 37 37 0 119.353 120.571 -1.218 0.018 0.563
C4 C5 #8 H5 37 37 5 0 119.634 120.571 -0.937 0.011 0.563
C4 C5 #8 C6 37 37 37 0 119.881 119.977 -0.096 0.000 0.669
H5 C5 #8 C6 5 37 37 0 120.485 120.571 -0.086 0.000 0.563
C1 C6 #10 C5 37 37 37 0 119.772 119.977 -0.205 0.001 0.669
C1 C6 #10 CL6 37 37 12 0 121.524 118.495 3.029 0.187 0.950
C5 C6 #10 CL6 37 37 12 0 118.702 118.495 0.207 0.001 0.950
C1 O1 #12 C7 37 6 3 0 111.510 95.300 16.210 3.137 0.614
O1 C7 #13 O7 6 3 7 0 126.434 124.425 2.009 0.101 1.155
O1 C7 #13 C8 6 3 1 0 108.990 109.716 -0.726 0.012 1.043
O7 C7 #13 C8 7 3 1 0 124.576 124.410 0.166 0.001 0.938
C7 C8 #15 H81 3 1 5 0 109.810 108.385 1.425 0.029 0.650
C7 C8 #15 H82 3 1 5 0 109.313 108.385 0.928 0.012 0.650
C7 C8 #15 H83 3 1 5 0 109.805 108.385 1.420 0.028 0.650
H81 C8 #15 H82 5 1 5 0 108.596 108.836 -0.240 0.001 0.516
H81 C8 #15 H83 5 1 5 0 110.691 108.836 1.855 0.038 0.516
H82 C8 #15 H83 5 1 5 0 108.593 108.836 -0.243 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.5572
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.789 0.812 0.029 -0.024 -0.411
C6 C1 #1 C2 37 37 37 0 120.789 0.812 0.026 -0.022 -0.411
C2 C1 #1 O1 37 37 6 0 119.789 3.294 0.029 0.082 0.339
O1 C1 #1 C2 6 37 37 0 119.789 3.294 0.025 0.171 0.830
C6 C1 #1 O1 37 37 6 0 119.385 2.890 0.026 0.064 0.339
O1 C1 #1 C6 6 37 37 0 119.385 2.890 0.025 0.150 0.830
C1 C2 #2 CL2 37 37 12 0 119.534 1.039 0.029 0.023 0.300
CL2 C2 #2 C1 12 37 37 0 119.534 1.039 0.012 0.016 0.500
C1 C2 #2 C3 37 37 37 0 119.013 -0.964 0.029 0.029 -0.411
C3 C2 #2 C1 37 37 37 0 119.013 -0.964 0.027 0.027 -0.411
CL2 C2 #2 C3 12 37 37 0 121.450 2.955 0.012 0.046 0.500
C3 C2 #2 CL2 37 37 12 0 121.450 2.955 0.027 0.060 0.300
C2 C3 #4 CL3 37 37 12 0 122.505 4.010 0.027 0.082 0.300
CL3 C3 #4 C2 12 37 37 0 122.505 4.010 0.008 0.039 0.500
C2 C3 #4 C4 37 37 37 0 120.159 0.182 0.027 -0.005 -0.411
C4 C3 #4 C2 37 37 37 0 120.159 0.182 0.026 -0.005 -0.411
CL3 C3 #4 C4 12 37 37 0 117.334 -1.161 0.008 -0.011 0.500
C4 C3 #4 CL3 37 37 12 0 117.334 -1.161 0.026 -0.023 0.300
C3 C4 #6 H4 37 37 5 0 120.282 -0.289 0.026 -0.005 0.250
H4 C4 #6 C3 5 37 37 0 120.282 -0.289 0.004 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 120.364 0.387 0.026 -0.011 -0.411
C5 C4 #6 C3 37 37 37 0 120.364 0.387 0.023 -0.009 -0.411
H4 C4 #6 C5 5 37 37 0 119.353 -1.218 0.004 -0.004 0.279
C5 C4 #6 H4 37 37 5 0 119.353 -1.218 0.023 -0.018 0.250
C4 C5 #8 H5 37 37 5 0 119.634 -0.937 0.023 -0.014 0.250
H5 C5 #8 C4 5 37 37 0 119.634 -0.937 0.004 -0.002 0.279
C4 C5 #8 C6 37 37 37 0 119.881 -0.096 0.023 0.002 -0.411
C6 C5 #8 C4 37 37 37 0 119.881 -0.096 0.020 0.002 -0.411
H5 C5 #8 C6 5 37 37 0 120.485 -0.086 0.004 0.000 0.279
C6 C5 #8 H5 37 37 5 0 120.485 -0.086 0.020 -0.001 0.250
C1 C6 #10 C5 37 37 37 0 119.772 -0.205 0.026 0.005 -0.411
C5 C6 #10 C1 37 37 37 0 119.772 -0.205 0.020 0.004 -0.411
C1 C6 #10 CL6 37 37 12 0 121.524 3.029 0.026 0.059 0.300
CL6 C6 #10 C1 12 37 37 0 121.524 3.029 0.004 0.015 0.500
C5 C6 #10 CL6 37 37 12 0 118.702 0.207 0.020 0.003 0.300
CL6 C6 #10 C5 12 37 37 0 118.702 0.207 0.004 0.001 0.500
C1 O1 #12 C7 37 6 3 0 111.510 16.210 0.025 -0.325 -0.320
C7 O1 #12 C1 3 6 37 0 111.510 16.210 0.035 -0.316 -0.225
O1 C7 #13 O7 6 3 7 0 126.434 2.009 0.035 0.086 0.494
O7 C7 #13 O1 7 3 6 0 126.434 2.009 0.002 0.005 0.578
O1 C7 #13 C8 6 3 1 0 108.990 -0.726 0.035 -0.046 0.732
C8 C7 #13 O1 1 3 6 0 108.990 -0.726 0.007 -0.004 0.338
O7 C7 #13 C8 7 3 1 0 124.576 0.166 0.002 0.001 0.856
C8 C7 #13 O7 1 3 7 0 124.576 0.166 0.007 0.000 0.154
C7 C8 #15 H81 3 1 5 0 109.810 1.425 0.007 0.004 0.157
H81 C8 #15 C7 5 1 3 0 109.810 1.425 0.000 0.000 0.115
C7 C8 #15 H82 3 1 5 0 109.313 0.928 0.007 0.003 0.157
H82 C8 #15 C7 5 1 3 0 109.313 0.928 0.001 0.000 0.115
C7 C8 #15 H83 3 1 5 0 109.805 1.420 0.007 0.004 0.157
H83 C8 #15 C7 5 1 3 0 109.805 1.420 0.000 0.000 0.115
H81 C8 #15 H82 5 1 5 0 108.596 -0.240 0.000 0.000 0.115
H82 C8 #15 H81 5 1 5 0 108.596 -0.240 0.001 0.000 0.115
H81 C8 #15 H83 5 1 5 0 110.691 1.855 0.000 0.000 0.115
H83 C8 #15 H81 5 1 5 0 110.691 1.855 0.000 0.000 0.115
H82 C8 #15 H83 5 1 5 0 108.593 -0.243 0.001 0.000 0.115
H83 C8 #15 H82 5 1 5 0 108.593 -0.243 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1375
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #12 37 37 37 6 -1.939 0.004 0.048
C2 C1 O1 C6 #10 37 37 6 37 1.919 0.004 0.048
C6 C1 O1 C2 #2 37 37 6 37 -1.911 0.004 0.048
C1 C2 CL2 C3 #4 37 37 12 37 -0.507 0.000 0.035
C1 C2 C3 CL2 #3 37 37 37 12 0.505 0.000 0.035
CL2 C2 C3 C1 #1 12 37 37 37 -0.517 0.000 0.035
C2 C3 CL3 C4 #6 37 37 12 37 -0.345 0.000 0.035
C2 C3 C4 CL3 #5 37 37 37 12 0.336 0.000 0.035
CL3 C3 C4 C2 #2 12 37 37 37 -0.327 0.000 0.035
C3 C4 H4 C5 #8 37 37 5 37 -0.288 0.000 0.015
C3 C4 C5 H4 #7 37 37 37 5 0.289 0.000 0.015
H4 C4 C5 C3 #4 5 37 37 37 -0.286 0.000 0.015
C4 C5 H5 C6 #10 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #9 37 37 37 5 0.000 0.000 0.015
H5 C5 C6 C4 #6 5 37 37 37 0.000 0.000 0.015
C1 C6 C5 CL6 #11 37 37 37 12 -0.408 0.000 0.035
C1 C6 CL6 C5 #8 37 37 12 37 0.415 0.000 0.035
C5 C6 CL6 C1 #1 37 37 12 37 -0.403 0.000 0.035
O1 C7 O7 C8 #15 6 3 7 1 0.000 0.000 0.141
O1 C7 C8 O7 #14 6 3 1 7 0.000 0.000 0.141
O7 C7 C8 O1 #12 7 3 1 6 0.000 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0130
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #4 CL3 37 37 37 12 0 179.772 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #4 C4 37 37 37 37 0 -0.627 0.001 0.000 7.000 0.000
C1 C6 #10 C5 #8 C4 37 37 37 37 0 0.577 0.001 0.000 7.000 0.000
C1 C6 #10 C5 #8 H5 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000
C1 O1 #12 C7 #13 O7 37 6 3 7 0 0.035 0.189 0.635 5.890 -0.446
C1 O1 #12 C7 #13 C8 37 6 3 1 0 -179.947 0.000 -0.677 5.854 0.521
C2 C1 #1 C6 #10 C5 37 37 37 37 0 -1.633 0.006 0.000 7.000 0.000
C2 C1 #1 C6 #10 CL6 37 37 37 12 0 177.889 0.009 0.000 7.000 0.000
C2 C1 #1 O1 #12 C7 37 37 6 3 0 91.465 2.574 0.000 2.576 0.000
C2 C3 #4 C4 #6 H4 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #6 C5 37 37 37 37 0 -0.406 0.000 0.000 7.000 0.000
CL2 C2 #2 C1 #1 C6 12 37 37 37 0 -177.771 0.011 0.000 7.000 0.000
CL2 C2 #2 C1 #1 O1 12 37 37 6 0 -0.005 0.000 0.000 7.000 0.000
CL2 C2 #2 C3 #4 CL3 12 37 37 12 0 -0.820 0.001 0.000 7.000 0.000
CL2 C2 #2 C3 #4 C4 12 37 37 37 0 178.782 0.003 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.649 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 O1 37 37 37 6 0 179.415 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #8 H5 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #8 C6 37 37 37 37 0 0.434 0.000 0.000 7.000 0.000
CL3 C3 #4 C4 #6 H4 12 37 37 5 0 -0.450 0.000 0.000 7.000 0.000
CL3 C3 #4 C4 #6 C5 12 37 37 37 0 179.216 0.001 0.000 7.000 0.000
C4 C5 #8 C6 #10 CL6 37 37 37 12 0 -178.959 0.002 0.000 7.000 0.000
H4 C4 #6 C5 #8 H5 5 37 37 5 0 0.156 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #8 C6 5 37 37 37 0 -179.897 0.000 0.000 7.000 0.000
C5 C6 #10 C1 #1 O1 37 37 37 6 0 -179.408 0.001 0.000 7.000 0.000
H5 C5 #8 C6 #10 CL6 5 37 37 12 0 0.988 0.002 0.000 7.000 0.000
C6 C1 #1 O1 #12 C7 37 37 6 3 0 -90.738 2.576 0.000 2.576 0.000
CL6 C6 #10 C1 #1 O1 12 37 37 6 0 0.114 0.000 0.000 7.000 0.000
O1 C7 #13 C8 #15 H81 6 3 1 5 0 60.979 -0.477 0.000 -0.624 0.330
O1 C7 #13 C8 #15 H82 6 3 1 5 0 -179.982 0.000 0.000 -0.624 0.330
O1 C7 #13 C8 #15 H83 6 3 1 5 0 -60.950 -0.477 0.000 -0.624 0.330
O7 C7 #13 C8 #15 H81 7 3 1 5 0 -119.004 -0.599 0.659 -1.407 0.308
O7 C7 #13 C8 #15 H82 7 3 1 5 0 0.035 0.967 0.659 -1.407 0.308
O7 C7 #13 C8 #15 H83 7 3 1 5 0 119.067 -0.598 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 4.2033
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.099 20.884 45.299 -24.415 0.060 4.156
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL3 #5 C1 #1 4.034 -0.133 0.191 -0.324 -0.891 4.142 0.136
CL3 #5 CL2 #3 3.235 1.980 4.507 -2.527 2.376 4.089 0.276
C4 #6 C1 #1 2.785 4.093 5.985 -1.892 -1.087 4.193 0.068
C4 #6 CL2 #3 4.036 -0.133 0.190 -0.323 1.618 4.142 0.136
H4 #7 C1 #1 3.874 -0.024 0.019 -0.043 1.047 3.793 0.025
H4 #7 C2 #2 3.416 -0.007 0.091 -0.097 1.908 3.793 0.025
H4 #7 CL3 #5 2.807 0.736 1.379 -0.643 -2.314 3.713 0.053
C5 #8 C2 #2 2.811 3.748 5.535 -1.787 -2.312 4.193 0.068
C5 #8 CL2 #3 4.544 -0.108 0.041 -0.149 1.919 4.142 0.136
C5 #8 CL3 #5 3.991 -0.129 0.219 -0.348 1.636 4.142 0.136
H5 #9 C1 #1 3.407 -0.005 0.094 -0.099 0.891 3.793 0.025
H5 #9 C2 #2 3.898 -0.024 0.017 -0.041 2.233 3.793 0.025
H5 #9 C3 #4 3.409 -0.006 0.093 -0.098 1.911 3.793 0.025
H5 #9 H4 #7 2.468 0.060 0.204 -0.144 2.225 2.970 0.022
C6 #10 CL2 #3 4.024 -0.132 0.197 -0.330 -1.915 4.142 0.136
C6 #10 C3 #4 2.800 3.895 5.727 -1.832 2.738 4.193 0.068
C6 #10 CL3 #5 4.527 -0.109 0.043 -0.152 -2.273 4.142 0.136
C6 #10 H4 #7 3.398 -0.004 0.097 -0.101 1.918 3.793 0.025
CL6 #11 C2 #2 4.035 -0.133 0.191 -0.324 -1.910 4.142 0.136
CL6 #11 C3 #4 4.524 -0.110 0.043 -0.153 -2.274 4.142 0.136
CL6 #11 C4 #6 3.992 -0.129 0.218 -0.347 1.636 4.142 0.136
CL6 #11 H5 #9 2.833 0.647 1.253 -0.606 -2.293 3.713 0.053
O1 #12 CL2 #3 2.968 1.492 2.954 -1.462 3.396 3.866 0.132
O1 #12 C3 #4 3.699 -0.051 0.137 -0.188 -2.734 3.936 0.063
O1 #12 C4 #6 4.186 -0.055 0.028 -0.084 2.734 3.936 0.063
O1 #12 C5 #8 3.693 -0.050 0.140 -0.190 2.321 3.936 0.063
O1 #12 CL6 #11 3.000 1.279 2.645 -1.366 3.361 3.866 0.132
C7 #13 C2 #2 3.168 0.679 1.386 -0.707 9.029 4.095 0.067
C7 #13 CL2 #3 3.486 0.122 0.832 -0.710 -10.953 4.038 0.136
C7 #13 C3 #4 4.392 -0.058 0.027 -0.085 8.720 4.095 0.067
C7 #13 C5 #8 4.380 -0.058 0.028 -0.086 -7.409 4.095 0.067
C7 #13 C6 #10 3.154 0.724 1.451 -0.728 9.068 4.095 0.067
C7 #13 CL6 #11 3.505 0.096 0.782 -0.686 -10.896 4.038 0.136
O7 #14 C1 #1 2.649 3.069 4.581 -1.512 -4.339 3.916 0.061
O7 #14 C2 #2 3.300 0.121 0.491 -0.370 -10.000 3.916 0.061
O7 #14 CL2 #3 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128
O7 #14 C3 #4 4.284 -0.049 0.019 -0.068 -7.731 3.916 0.061
O7 #14 C5 #8 4.271 -0.049 0.020 -0.069 6.571 3.916 0.061
O7 #14 C6 #10 3.284 0.138 0.520 -0.382 -10.050 3.916 0.061
O7 #14 CL6 #11 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128
C8 #15 C1 #1 3.622 0.001 0.288 -0.287 0.341 4.075 0.067
C8 #15 C2 #2 4.462 -0.053 0.020 -0.073 0.795 4.075 0.067
C8 #15 CL2 #3 4.402 -0.108 0.041 -0.149 -0.805 4.017 0.136
C8 #15 C6 #10 4.450 -0.053 0.021 -0.075 0.797 4.075 0.067
C8 #15 CL6 #11 4.431 -0.105 0.038 -0.143 -0.800 4.017 0.136
H81 #16 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025
H81 #16 CL2 #3 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053
H81 #16 O1 #12 2.619 0.270 0.602 -0.332 0.000 3.325 0.035
H81 #16 O7 #14 3.106 -0.031 0.072 -0.103 0.000 3.280 0.036
H82 #17 O1 #12 3.294 -0.035 0.040 -0.075 0.000 3.325 0.035
H82 #17 O7 #14 2.555 0.330 0.695 -0.365 0.000 3.280 0.036
H83 #18 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025
H83 #18 CL6 #11 4.111 -0.040 0.014 -0.054 0.000 3.713 0.053
H83 #18 O1 #12 2.619 0.271 0.603 -0.332 0.000 3.325 0.035
H83 #18 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CITNOI10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 7 O2 #3 7 N1 #4 10
C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 28
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 O=C O2 #3 O=CN N1 #4 NC=O
C1 #5 CR C2 #6 CR C3 #7 C=OS C4 #8 CR
C5 #9 C=ON C6 #10 CB C7 #11 CB C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HNCO
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.730
C1 #5 0.000 C2 #6 0.230 C3 #7 0.650 C4 #8 0.361
C5 #9 0.544 C6 #10 0.086 C7 #11 -0.150 C8 #12 -0.150
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.370
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150 H12 #27 0.150 H13 #28 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.01892
Bond Stretching 2.42031
Angle Bending 5.77963
Out-of-Plane Bending -0.40473
Stretch-Bend 0.53743
Bond Torsion
Rotatable Bonds 0.61705
Ring Bonds 0.04834
Total Torsion 0.66539
Nonbonded
vdW Repulsion 51.02422
vdW Attraction -27.39090
Net vdW 23.63333
Electrostatic -0.61244
RMS gradient = 1.32E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #6 15 1 0 1.817 1.805 0.012 0.029 2.893
S1 #1 C3 #7 15 3 0 1.769 1.748 0.021 0.111 3.536
O1 #2 C3 #7 7 3 0 1.227 1.222 0.005 0.025 12.950
O2 #3 C5 #9 7 3 0 1.225 1.222 0.003 0.011 12.950
N1 #4 C4 #8 10 1 0 1.456 1.436 0.020 0.128 4.664
N1 #4 C5 #9 10 3 0 1.381 1.369 0.012 0.056 5.829
N1 #4 H1 #16 10 28 0 1.012 1.015 -0.003 0.004 6.663
C1 #5 C2 #6 1 1 0 1.519 1.508 0.011 0.038 4.258
C1 #5 H2 #17 1 5 0 1.095 1.093 0.002 0.002 4.766
C1 #5 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #5 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #6 H5 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #6 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 C4 #8 3 1 0 1.531 1.492 0.039 0.426 4.190
C4 #8 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #8 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 C6 #10 3 37 1 1.489 1.457 0.032 0.302 4.488
C6 #10 C7 #11 37 37 0 1.401 1.374 0.027 0.278 5.573
C6 #10 C11 #15 37 37 0 1.400 1.374 0.026 0.266 5.573
C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.203 5.573
C7 #11 H9 #24 37 5 0 1.086 1.084 0.002 0.002 5.306
C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.170 5.573
C8 #12 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #13 C10 #14 37 37 0 1.394 1.374 0.020 0.160 5.573
C9 #13 H11 #26 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #14 C11 #15 37 37 0 1.396 1.374 0.022 0.181 5.573
C10 #14 H12 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #15 H13 #28 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.4203
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 98.827 97.326 1.501 0.065 1.325
C4 N1 #4 C5 1 10 3 0 119.640 119.600 0.040 0.000 0.821
C4 N1 #4 H1 1 10 28 0 117.145 120.066 -2.921 0.105 0.552
C5 N1 #4 H1 3 10 28 0 117.811 120.277 -2.466 0.078 0.575
C2 C1 #5 H2 1 1 5 0 111.528 110.549 0.979 0.013 0.636
C2 C1 #5 H3 1 1 5 0 111.858 110.549 1.309 0.024 0.636
C2 C1 #5 H4 1 1 5 0 109.783 110.549 -0.766 0.008 0.636
H2 C1 #5 H3 5 1 5 0 108.522 108.836 -0.314 0.001 0.516
H2 C1 #5 H4 5 1 5 0 107.563 108.836 -1.273 0.018 0.516
H3 C1 #5 H4 5 1 5 0 107.408 108.836 -1.428 0.023 0.516
S1 C2 #6 C1 15 1 1 0 111.502 107.397 4.105 0.267 0.743
S1 C2 #6 H5 15 1 5 0 110.405 109.609 0.796 0.008 0.576
S1 C2 #6 H6 15 1 5 0 107.598 109.609 -2.011 0.052 0.576
C1 C2 #6 H5 1 1 5 0 110.782 110.549 0.233 0.001 0.636
C1 C2 #6 H6 1 1 5 0 109.209 110.549 -1.340 0.025 0.636
H5 C2 #6 H6 5 1 5 0 107.188 108.836 -1.648 0.031 0.516
S1 C3 #7 O1 15 3 7 0 120.410 123.313 -2.903 0.208 1.101
S1 C3 #7 C4 15 3 1 0 116.745 113.612 3.133 0.216 1.024
O1 C3 #7 C4 7 3 1 0 122.560 124.410 -1.850 0.071 0.938
N1 C4 #8 C3 10 1 3 0 116.672 102.655 14.017 2.464 0.634
N1 C4 #8 H7 10 1 5 0 109.165 107.646 1.519 0.037 0.740
N1 C4 #8 H8 10 1 5 0 106.523 107.646 -1.123 0.021 0.740
C3 C4 #8 H7 3 1 5 0 107.981 108.385 -0.404 0.002 0.650
C3 C4 #8 H8 3 1 5 0 107.472 108.385 -0.913 0.012 0.650
H7 C4 #8 H8 5 1 5 0 108.806 108.836 -0.030 0.000 0.516
O2 C5 #9 N1 7 3 10 0 122.852 127.152 -4.300 0.379 0.907
O2 C5 #9 C6 7 3 37 1 120.634 119.968 0.666 0.007 0.734
N1 C5 #9 C6 10 3 37 1 116.448 112.495 3.953 0.367 1.101
C5 C6 #10 C7 3 37 37 1 121.980 114.475 7.505 0.934 0.798
C5 C6 #10 C11 3 37 37 1 118.365 114.475 3.890 0.258 0.798
C7 C6 #10 C11 37 37 37 0 119.648 119.977 -0.329 0.002 0.669
C6 C7 #11 C8 37 37 37 0 119.957 119.977 -0.020 0.000 0.669
C6 C7 #11 H9 37 37 5 0 121.198 120.571 0.627 0.005 0.563
C8 C7 #11 H9 37 37 5 0 118.823 120.571 -1.748 0.038 0.563
C7 C8 #12 C9 37 37 37 0 120.113 119.977 0.136 0.000 0.669
C7 C8 #12 H10 37 37 5 0 120.042 120.571 -0.529 0.003 0.563
C9 C8 #12 H10 37 37 5 0 119.843 120.571 -0.728 0.007 0.563
C8 C9 #13 C10 37 37 37 0 120.111 119.977 0.134 0.000 0.669
C8 C9 #13 H11 37 37 5 0 119.987 120.571 -0.584 0.004 0.563
C10 C9 #13 H11 37 37 5 0 119.899 120.571 -0.672 0.006 0.563
C9 C10 #14 C11 37 37 37 0 119.972 119.977 -0.005 0.000 0.669
C9 C10 #14 H12 37 37 5 0 120.099 120.571 -0.472 0.003 0.563
C11 C10 #14 H12 37 37 5 0 119.928 120.571 -0.643 0.005 0.563
C6 C11 #15 C10 37 37 37 0 120.187 119.977 0.210 0.001 0.669
C6 C11 #15 H13 37 37 5 0 120.171 120.571 -0.400 0.002 0.563
C10 C11 #15 H13 37 37 5 0 119.641 120.571 -0.930 0.011 0.563
TOTAL ANGLE STRAIN ENERGY = 5.7796
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 98.827 1.501 0.012 0.014 0.300
C3 S1 #1 C2 3 15 1 0 98.827 1.501 0.021 0.024 0.300
C4 N1 #4 C5 1 10 3 0 119.640 0.040 0.020 0.000 -0.021
C5 N1 #4 C4 3 10 1 0 119.640 0.040 0.012 0.000 0.340
C4 N1 #4 H1 1 10 28 0 117.145 -2.921 0.020 -0.023 0.155
H1 N1 #4 C4 28 10 1 0 117.145 -2.921 -0.003 -0.001 -0.051
C5 N1 #4 H1 3 10 28 0 117.811 -2.466 0.012 -0.010 0.137
H1 N1 #4 C5 28 10 3 0 117.811 -2.466 -0.003 0.001 0.066
C2 C1 #5 H2 1 1 5 0 111.528 0.979 0.011 0.006 0.227
H2 C1 #5 C2 5 1 1 0 111.528 0.979 0.002 0.000 0.070
C2 C1 #5 H3 1 1 5 0 111.858 1.309 0.011 0.008 0.227
H3 C1 #5 C2 5 1 1 0 111.858 1.309 0.002 0.000 0.070
C2 C1 #5 H4 1 1 5 0 109.783 -0.766 0.011 -0.005 0.227
H4 C1 #5 C2 5 1 1 0 109.783 -0.766 0.002 0.000 0.070
H2 C1 #5 H3 5 1 5 0 108.522 -0.314 0.002 0.000 0.115
H3 C1 #5 H2 5 1 5 0 108.522 -0.314 0.002 0.000 0.115
H2 C1 #5 H4 5 1 5 0 107.563 -1.273 0.002 -0.001 0.115
H4 C1 #5 H2 5 1 5 0 107.563 -1.273 0.002 -0.001 0.115
H3 C1 #5 H4 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115
H4 C1 #5 H3 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115
S1 C2 #6 C1 15 1 1 0 111.502 4.105 0.012 0.027 0.217
C1 C2 #6 S1 1 1 15 0 111.502 4.105 0.011 0.016 0.139
S1 C2 #6 H5 15 1 5 0 110.405 0.796 0.012 0.006 0.255
H5 C2 #6 S1 5 1 15 0 110.405 0.796 0.001 0.000 0.018
S1 C2 #6 H6 15 1 5 0 107.598 -2.011 0.012 -0.015 0.255
H6 C2 #6 S1 5 1 15 0 107.598 -2.011 0.002 0.000 0.018
C1 C2 #6 H5 1 1 5 0 110.782 0.233 0.011 0.001 0.227
H5 C2 #6 C1 5 1 1 0 110.782 0.233 0.001 0.000 0.070
C1 C2 #6 H6 1 1 5 0 109.209 -1.340 0.011 -0.009 0.227
H6 C2 #6 C1 5 1 1 0 109.209 -1.340 0.002 0.000 0.070
H5 C2 #6 H6 5 1 5 0 107.188 -1.648 0.001 -0.001 0.115
H6 C2 #6 H5 5 1 5 0 107.188 -1.648 0.002 -0.001 0.115
S1 C3 #7 O1 15 3 7 0 120.410 -2.903 0.021 -0.078 0.500
O1 C3 #7 S1 7 3 15 0 120.410 -2.903 0.005 -0.011 0.300
S1 C3 #7 C4 15 3 1 0 116.745 3.133 0.021 0.084 0.500
C4 C3 #7 S1 1 3 15 0 116.745 3.133 0.039 0.092 0.300
O1 C3 #7 C4 7 3 1 0 122.560 -1.850 0.005 -0.021 0.856
C4 C3 #7 O1 1 3 7 0 122.560 -1.850 0.039 -0.028 0.154
N1 C4 #8 C3 10 1 3 0 116.672 14.017 0.020 0.137 0.195
C3 C4 #8 N1 3 1 10 0 116.672 14.017 0.039 0.052 0.038
N1 C4 #8 H7 10 1 5 0 109.165 1.519 0.020 0.020 0.261
H7 C4 #8 N1 5 1 10 0 109.165 1.519 0.002 0.000 0.043
N1 C4 #8 H8 10 1 5 0 106.523 -1.123 0.020 -0.015 0.261
H8 C4 #8 N1 5 1 10 0 106.523 -1.123 0.002 0.000 0.043
C3 C4 #8 H7 3 1 5 0 107.981 -0.404 0.039 -0.006 0.157
H7 C4 #8 C3 5 1 3 0 107.981 -0.404 0.002 0.000 0.115
C3 C4 #8 H8 3 1 5 0 107.472 -0.913 0.039 -0.014 0.157
H8 C4 #8 C3 5 1 3 0 107.472 -0.913 0.002 0.000 0.115
H7 C4 #8 H8 5 1 5 0 108.806 -0.030 0.002 0.000 0.115
H8 C4 #8 H7 5 1 5 0 108.806 -0.030 0.002 0.000 0.115
O2 C5 #9 N1 7 3 10 0 122.852 -4.300 0.003 -0.029 0.771
N1 C5 #9 O2 10 3 7 0 122.852 -4.300 0.012 -0.045 0.353
O2 C5 #9 C6 7 3 37 2 120.634 0.666 0.003 0.004 0.707
C6 C5 #9 O2 37 3 7 2 120.634 0.666 0.032 0.000 0.007
N1 C5 #9 C6 10 3 37 2 116.448 3.953 0.012 0.035 0.300
C6 C5 #9 N1 37 3 10 2 116.448 3.953 0.032 0.094 0.300
C5 C6 #10 C7 3 37 37 1 121.980 7.505 0.032 0.106 0.179
C7 C6 #10 C5 37 37 3 1 121.980 7.505 0.027 0.111 0.217
C5 C6 #10 C11 3 37 37 1 118.365 3.890 0.032 0.055 0.179
C11 C6 #10 C5 37 37 3 1 118.365 3.890 0.026 0.056 0.217
C7 C6 #10 C11 37 37 37 0 119.648 -0.329 0.027 0.009 -0.411
C11 C6 #10 C7 37 37 37 0 119.648 -0.329 0.026 0.009 -0.411
C6 C7 #11 C8 37 37 37 0 119.957 -0.020 0.027 0.001 -0.411
C8 C7 #11 C6 37 37 37 0 119.957 -0.020 0.023 0.000 -0.411
C6 C7 #11 H9 37 37 5 0 121.198 0.627 0.027 0.011 0.250
H9 C7 #11 C6 5 37 37 0 121.198 0.627 0.002 0.001 0.279
C8 C7 #11 H9 37 37 5 0 118.823 -1.748 0.023 -0.025 0.250
H9 C7 #11 C8 5 37 37 0 118.823 -1.748 0.002 -0.003 0.279
C7 C8 #12 C9 37 37 37 0 120.113 0.136 0.023 -0.003 -0.411
C9 C8 #12 C7 37 37 37 0 120.113 0.136 0.021 -0.003 -0.411
C7 C8 #12 H10 37 37 5 0 120.042 -0.529 0.023 -0.008 0.250
H10 C8 #12 C7 5 37 37 0 120.042 -0.529 0.003 -0.001 0.279
C9 C8 #12 H10 37 37 5 0 119.843 -0.728 0.021 -0.010 0.250
H10 C8 #12 C9 5 37 37 0 119.843 -0.728 0.003 -0.002 0.279
C8 C9 #13 C10 37 37 37 0 120.111 0.134 0.021 -0.003 -0.411
C10 C9 #13 C8 37 37 37 0 120.111 0.134 0.020 -0.003 -0.411
C8 C9 #13 H11 37 37 5 0 119.987 -0.584 0.021 -0.008 0.250
H11 C9 #13 C8 5 37 37 0 119.987 -0.584 0.004 -0.001 0.279
C10 C9 #13 H11 37 37 5 0 119.899 -0.672 0.020 -0.009 0.250
H11 C9 #13 C10 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279
C9 C10 #14 C11 37 37 37 0 119.972 -0.005 0.020 0.000 -0.411
C11 C10 #14 C9 37 37 37 0 119.972 -0.005 0.022 0.000 -0.411
C9 C10 #14 H12 37 37 5 0 120.099 -0.472 0.020 -0.006 0.250
H12 C10 #14 C9 5 37 37 0 120.099 -0.472 0.003 -0.001 0.279
C11 C10 #14 H12 37 37 5 0 119.928 -0.643 0.022 -0.009 0.250
H12 C10 #14 C11 5 37 37 0 119.928 -0.643 0.003 -0.001 0.279
C6 C11 #15 C10 37 37 37 0 120.187 0.210 0.026 -0.006 -0.411
C10 C11 #15 C6 37 37 37 0 120.187 0.210 0.022 -0.005 -0.411
C6 C11 #15 H13 37 37 5 0 120.171 -0.400 0.026 -0.007 0.250
H13 C11 #15 C6 5 37 37 0 120.171 -0.400 0.004 -0.001 0.279
C10 C11 #15 H13 37 37 5 0 119.641 -0.930 0.022 -0.013 0.250
H13 C11 #15 C10 5 37 37 0 119.641 -0.930 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5374
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C5 H1 #16 1 10 3 28 -23.390 -0.240 -0.020
C4 N1 H1 C5 #9 1 10 28 3 22.815 -0.228 -0.020
C5 N1 H1 C4 #8 3 10 28 1 -22.961 -0.231 -0.020
S1 C3 O1 C4 #8 15 3 7 1 5.331 0.081 0.130
S1 C3 C4 O1 #2 15 3 1 7 -5.148 0.076 0.130
O1 C3 C4 S1 #1 7 3 1 15 5.455 0.085 0.130
O2 C5 N1 C6 #10 7 3 10 37 2.617 0.017 0.116
O2 C5 C6 N1 #4 7 3 37 10 -2.555 0.017 0.116
N1 C5 C6 O2 #3 10 3 37 7 2.455 0.015 0.116
C5 C6 C7 C11 #15 3 37 37 37 -0.850 0.000 0.027
C5 C6 C11 C7 #11 3 37 37 37 0.819 0.000 0.027
C7 C6 C11 C5 #9 37 37 37 3 -0.829 0.000 0.027
C6 C7 C8 H9 #24 37 37 37 5 1.447 0.001 0.015
C6 C7 H9 C8 #12 37 37 5 37 -1.466 0.001 0.015
C8 C7 H9 C6 #10 37 37 5 37 1.431 0.001 0.015
C7 C8 C9 H10 #25 37 37 37 5 0.517 0.000 0.015
C7 C8 H10 C9 #13 37 37 5 37 -0.517 0.000 0.015
C9 C8 H10 C7 #11 37 37 5 37 0.516 0.000 0.015
C8 C9 C10 H11 #26 37 37 37 5 0.506 0.000 0.015
C8 C9 H11 C10 #14 37 37 5 37 -0.506 0.000 0.015
C10 C9 H11 C8 #12 37 37 5 37 0.505 0.000 0.015
C9 C10 C11 H12 #27 37 37 37 5 0.211 0.000 0.015
C9 C10 H12 C11 #15 37 37 5 37 -0.211 0.000 0.015
C11 C10 H12 C9 #13 37 37 5 37 0.211 0.000 0.015
C6 C11 C10 H13 #28 37 37 37 5 0.109 0.000 0.015
C6 C11 H13 C10 #14 37 37 5 37 -0.109 0.000 0.015
C10 C11 H13 C6 #10 37 37 5 37 0.108 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4047
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.872 0.414 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H3 15 1 1 5 0 63.876 0.307 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.990 0.001 1.142 -0.644 0.367
S1 C3 #7 C4 #8 N1 15 3 1 10 0 -16.311 0.280 0.000 0.400 0.300
S1 C3 #7 C4 #8 H7 15 3 1 5 0 -139.628 0.395 0.000 0.400 0.300
S1 C3 #7 C4 #8 H8 15 3 1 5 0 103.147 0.625 0.000 0.400 0.300
O1 C3 #7 S1 #1 C2 7 3 15 1 0 -46.116 0.739 0.000 1.423 0.000
O1 C3 #7 C4 #8 N1 7 3 1 10 0 169.800 0.239 0.338 2.772 2.145
O1 C3 #7 C4 #8 H7 7 3 1 5 0 46.483 -0.147 0.659 -1.407 0.308
O1 C3 #7 C4 #8 H8 7 3 1 5 0 -70.742 -0.792 0.659 -1.407 0.308
O2 C5 #9 N1 #4 C4 7 3 10 1 0 -4.899 -0.417 -0.319 6.294 -0.147
O2 C5 #9 N1 #4 H1 7 3 10 28 0 -158.230 0.603 1.435 4.975 -0.454
O2 C5 #9 C6 #10 C7 7 3 37 37 1 -155.157 0.398 0.000 2.256 0.000
O2 C5 #9 C6 #10 C11 7 3 37 37 1 23.877 0.370 0.000 2.256 0.000
N1 C5 #9 C6 #10 C7 10 3 37 37 1 27.696 0.540 0.000 2.500 0.000
N1 C5 #9 C6 #10 C11 10 3 37 37 1 -153.269 0.506 0.000 2.500 0.000
C1 C2 #6 S1 #1 C3 1 1 15 3 0 -71.428 0.035 0.000 0.000 0.400
C2 S1 #1 C3 #7 C4 1 15 3 1 0 139.855 0.591 0.000 1.423 0.000
C3 S1 #1 C2 #6 H5 3 15 1 5 0 52.175 0.017 0.000 0.000 0.400
C3 S1 #1 C2 #6 H6 3 15 1 5 0 168.840 0.033 0.000 0.000 0.400
C3 C4 #8 N1 #4 C5 3 1 10 3 0 -83.621 -0.273 3.100 -2.529 1.494
C3 C4 #8 N1 #4 H1 3 1 10 28 0 69.883 0.326 0.079 0.280 0.402
C4 N1 #4 C5 #9 C6 1 10 3 37 2 172.178 0.111 0.000 6.000 0.000
C5 N1 #4 C4 #8 H7 3 10 1 5 0 39.084 -1.317 -2.099 1.363 0.021
C5 N1 #4 C4 #8 H8 3 10 1 5 0 156.412 0.138 -2.099 1.363 0.021
C5 C6 #10 C7 #11 C8 3 37 37 37 0 -179.891 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H9 3 37 37 5 0 1.801 0.007 0.000 7.000 0.000
C5 C6 #10 C11 #15 C10 3 37 37 37 0 179.805 0.000 0.000 7.000 0.000
C5 C6 #10 C11 #15 H13 3 37 37 5 0 -0.069 0.000 0.000 7.000 0.000
C6 C5 #9 N1 #4 H1 37 3 10 28 2 18.847 0.626 0.000 6.000 0.000
C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.326 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H10 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000
C6 C11 #15 C10 #14 C9 37 37 37 37 0 0.423 0.000 0.000 7.000 0.000
C6 C11 #15 C10 #14 H12 37 37 37 5 0 -179.820 0.000 0.000 7.000 0.000
C7 C6 #10 C11 #15 C10 37 37 37 37 0 -1.137 0.003 0.000 7.000 0.000
C7 C6 #10 C11 #15 H13 37 37 37 5 0 178.988 0.002 0.000 7.000 0.000
C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.393 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 C11 37 37 37 37 0 1.087 0.003 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.345 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H12 37 37 37 5 0 -179.411 0.001 0.000 7.000 0.000
C9 C8 #12 C7 #11 H9 37 37 37 5 0 178.022 0.008 0.000 7.000 0.000
C9 C10 #14 C11 #15 H13 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000
C10 C9 #13 C8 #12 H10 37 37 37 5 0 179.010 0.002 0.000 7.000 0.000
C11 C6 #10 C7 #11 H9 37 37 37 5 0 -177.221 0.016 0.000 7.000 0.000
C11 C10 #14 C9 #13 H11 37 37 37 5 0 179.761 0.000 0.000 7.000 0.000
H1 N1 #4 C4 #8 H7 28 10 1 5 0 -167.412 0.021 -0.616 0.000 0.274
H1 N1 #4 C4 #8 H8 28 10 1 5 0 -50.084 -0.488 -0.616 0.000 0.274
H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.739 0.000 0.284 -1.386 0.314
H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.903 -0.847 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.513 -0.815 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.349 -0.001 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.620 -0.818 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.215 -0.784 0.284 -1.386 0.314
H9 C7 #11 C8 #12 H10 5 37 37 5 0 -1.381 0.004 0.000 7.000 0.000
H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.405 0.000 0.000 7.000 0.000
H11 C9 #13 C10 #14 H12 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
H12 C10 #14 C11 #15 H13 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.6654
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.638 23.633 51.024 -27.391 -0.612 0.617
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 S1 #1 3.969 -0.112 0.141 -0.253 17.473 4.040 0.113
N1 #4 S1 #1 3.021 3.046 5.110 -2.064 21.964 4.162 0.130
N1 #4 O1 #2 3.675 -0.070 0.081 -0.151 27.825 3.717 0.070
C1 #5 O1 #2 3.547 -0.057 0.133 -0.190 0.000 3.747 0.067
C1 #5 O2 #3 3.738 -0.067 0.069 -0.135 0.000 3.747 0.067
C1 #5 N1 #4 4.421 -0.049 0.014 -0.063 0.000 3.914 0.070
C2 #6 O1 #2 2.972 0.456 1.054 -0.598 -10.803 3.747 0.067
C2 #6 N1 #4 4.404 -0.049 0.015 -0.064 -12.520 3.914 0.070
C3 #7 O2 #3 3.431 -0.028 0.218 -0.245 -35.349 3.776 0.066
C3 #7 C1 #5 3.237 0.272 0.775 -0.503 0.000 3.961 0.068
C4 #8 O2 #3 2.777 1.206 2.130 -0.924 -18.131 3.747 0.067
C4 #8 C1 #5 4.223 -0.058 0.027 -0.086 0.000 3.938 0.068
C4 #8 C2 #6 4.042 -0.066 0.048 -0.114 5.055 3.938 0.068
C5 #9 S1 #1 3.595 0.159 0.869 -0.710 -18.381 4.198 0.129
C5 #9 C1 #5 4.134 -0.063 0.039 -0.102 0.000 3.961 0.068
C5 #9 C2 #6 4.565 -0.043 0.011 -0.053 9.000 3.961 0.068
C5 #9 C3 #7 3.307 0.196 0.651 -0.455 26.227 3.984 0.068
C6 #10 S1 #1 4.395 -0.130 0.097 -0.227 -2.389 4.286 0.134
C6 #10 C3 #7 4.565 -0.049 0.016 -0.066 4.032 4.095 0.067
C6 #10 C4 #8 3.789 -0.048 0.166 -0.214 2.019 4.075 0.067
C7 #11 S1 #1 5.038 -0.076 0.016 -0.092 3.632 4.286 0.134
C7 #11 O2 #3 3.599 -0.036 0.176 -0.211 5.836 3.916 0.061
C7 #11 N1 #4 2.904 1.859 3.033 -1.174 9.232 4.055 0.068
C7 #11 C4 #8 4.358 -0.058 0.028 -0.086 -4.081 4.075 0.067
C8 #12 N1 #4 4.280 -0.061 0.034 -0.095 8.398 4.055 0.068
C8 #12 C5 #9 3.801 -0.047 0.171 -0.218 -5.275 4.095 0.067
C9 #13 C5 #9 4.285 -0.062 0.037 -0.100 -6.249 4.095 0.067
C9 #13 C6 #10 2.797 3.936 5.780 -1.845 -1.131 4.193 0.068
C10 #14 O2 #3 4.207 -0.052 0.024 -0.076 6.669 3.916 0.061
C10 #14 C5 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067
C10 #14 C7 #11 2.795 3.951 5.800 -1.849 1.969 4.193 0.068
C11 #15 S1 #1 5.045 -0.076 0.016 -0.091 3.627 4.286 0.134
C11 #15 O2 #3 2.824 1.542 2.550 -1.008 7.410 3.916 0.061
C11 #15 N1 #4 3.665 -0.023 0.240 -0.262 7.341 4.055 0.068
C11 #15 C8 #12 2.792 4.005 5.871 -1.866 1.972 4.193 0.068
H1 #16 S1 #1 2.958 -0.027 0.014 -0.041 -15.153 2.793 0.030
H1 #16 C3 #7 2.936 -0.001 0.139 -0.140 20.058 3.299 0.033
H1 #16 C6 #10 2.579 0.426 0.803 -0.378 3.022 3.403 0.031
H1 #16 C7 #11 2.637 0.310 0.637 -0.327 -6.859 3.403 0.031
H2 #17 S1 #1 2.959 0.656 1.213 -0.558 0.000 3.929 0.044
H2 #17 O2 #3 3.434 -0.034 0.020 -0.054 0.000 3.280 0.036
H2 #17 C3 #7 3.692 -0.027 0.022 -0.049 0.000 3.633 0.027
H2 #17 C5 #9 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027
H2 #17 C11 #15 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025
H3 #18 S1 #1 3.017 0.503 0.996 -0.493 0.000 3.929 0.044
H3 #18 O1 #2 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036
H3 #18 O2 #3 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036
H3 #18 C3 #7 2.859 0.215 0.475 -0.260 0.000 3.633 0.027
H3 #18 C4 #8 3.667 -0.028 0.022 -0.050 0.000 3.599 0.028
H3 #18 C5 #9 3.722 -0.027 0.020 -0.047 0.000 3.633 0.027
H4 #19 S1 #1 3.732 -0.039 0.085 -0.124 0.000 3.929 0.044
H5 #20 O1 #2 2.607 0.240 0.561 -0.321 0.000 3.280 0.036
H5 #20 C3 #7 2.830 0.251 0.528 -0.277 0.000 3.633 0.027
H5 #20 H2 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H5 #20 H3 #18 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H5 #20 H4 #19 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H6 #21 C3 #7 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H6 #21 H2 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H6 #21 H3 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #21 H4 #19 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H7 #22 S1 #1 3.632 -0.029 0.119 -0.149 0.000 3.929 0.044
H7 #22 O1 #2 2.659 0.170 0.452 -0.283 0.000 3.280 0.036
H7 #22 O2 #3 2.502 0.448 0.865 -0.418 0.000 3.280 0.036
H7 #22 C5 #9 2.612 0.719 1.182 -0.463 0.000 3.633 0.027
H8 #23 S1 #1 3.375 0.049 0.288 -0.239 0.000 3.929 0.044
H8 #23 O1 #2 2.793 0.054 0.260 -0.206 0.000 3.280 0.036
H8 #23 C5 #9 3.295 -0.011 0.093 -0.104 0.000 3.633 0.027
H8 #23 H1 #16 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
H9 #24 N1 #4 2.654 0.506 0.906 -0.400 -13.449 3.563 0.030
H9 #24 C5 #9 2.772 0.339 0.655 -0.316 7.198 3.633 0.027
H9 #24 C9 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #24 C10 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H9 #24 C11 #15 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H9 #24 H1 #16 2.241 0.118 0.294 -0.176 8.043 2.792 0.021
H10 #25 C6 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H10 #25 C10 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H10 #25 C11 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H10 #25 H9 #24 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
H11 #26 C6 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025
H11 #26 C7 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #26 C11 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #26 H10 #25 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H12 #27 C6 #10 3.408 -0.006 0.093 -0.099 0.931 3.793 0.025
H12 #27 C7 #11 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H12 #27 C8 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #27 H11 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H13 #28 O2 #3 2.549 0.342 0.713 -0.371 -10.924 3.280 0.036
H13 #28 C5 #9 2.680 0.528 0.921 -0.393 7.441 3.633 0.027
H13 #28 C7 #11 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H13 #28 C8 #12 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H13 #28 C9 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #28 H12 #27 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CITPEA10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 16 O1 #3 7 N1 #4 10
C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 3 C7 #11 37 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37
H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
H13 #29 5 H14 #30 5 H15 #31 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S=C O1 #3 O=CN N1 #4 NC=O
C1 #5 CR C2 #6 CR C3 #7 CSS C4 #8 CR
C5 #9 CR C6 #10 C=ON C7 #11 CB C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB
H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
H13 #29 HC H14 #30 HC H15 #31 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 S2 #2 -0.380 O1 #3 -0.570 N1 #4 -0.730
C1 #5 0.000 C2 #6 0.230 C3 #7 0.460 C4 #8 0.361
C5 #9 0.000 C6 #10 0.544 C7 #11 0.086 C8 #12 -0.150
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150
H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.150 H12 #28 0.150
H13 #29 0.150 H14 #30 0.150 H15 #31 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000 H15 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.82777
Bond Stretching 3.16437
Angle Bending 5.25079
Out-of-Plane Bending 0.19944
Stretch-Bend 0.85127
Bond Torsion
Rotatable Bonds 0.78313
Ring Bonds 0.05674
Total Torsion 0.83987
Nonbonded
vdW Repulsion 62.09417
vdW Attraction -34.95710
Net vdW 27.13707
Electrostatic -2.61504
RMS gradient = 1.46E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #6 15 1 0 1.819 1.805 0.014 0.042 2.893
S1 #1 C3 #7 15 3 0 1.776 1.748 0.028 0.191 3.536
S2 #2 C3 #7 16 3 0 1.684 1.665 0.019 0.116 4.735
O1 #3 C6 #10 7 3 0 1.226 1.222 0.004 0.011 12.950
N1 #4 C4 #8 10 1 0 1.462 1.436 0.026 0.216 4.664
N1 #4 C6 #10 10 3 0 1.378 1.369 0.009 0.030 5.829
N1 #4 H1 #17 10 28 0 1.010 1.015 -0.005 0.012 6.663
C1 #5 C2 #6 1 1 0 1.518 1.508 0.010 0.030 4.258
C1 #5 H2 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #5 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #6 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #7 C4 #8 3 1 0 1.545 1.492 0.053 0.753 4.190
C4 #8 C5 #9 1 1 0 1.529 1.508 0.021 0.124 4.258
C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #9 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #9 H10 #26 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #10 C7 #11 3 37 1 1.490 1.457 0.033 0.326 4.488
C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.283 5.573
C7 #11 C12 #16 37 37 0 1.401 1.374 0.027 0.281 5.573
C8 #12 C9 #13 37 37 0 1.398 1.374 0.024 0.214 5.573
C8 #12 H11 #27 37 5 0 1.085 1.084 0.001 0.001 5.306
C9 #13 C10 #14 37 37 0 1.395 1.374 0.021 0.163 5.573
C9 #13 H12 #28 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #14 C11 #15 37 37 0 1.394 1.374 0.020 0.151 5.573
C10 #14 H13 #29 37 5 0 1.087 1.084 0.003 0.005 5.306
C11 #15 C12 #16 37 37 0 1.396 1.374 0.022 0.184 5.573
C11 #15 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #16 H15 #31 37 5 0 1.089 1.084 0.005 0.008 5.306
TOTAL BOND STRAIN ENERGY = 3.1644
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 101.760 97.326 4.434 0.553 1.325
C4 N1 #4 C6 1 10 3 0 121.545 119.600 1.945 0.067 0.821
C4 N1 #4 H1 1 10 28 0 117.475 120.066 -2.591 0.083 0.552
C6 N1 #4 H1 3 10 28 0 120.171 120.277 -0.106 0.000 0.575
C2 C1 #5 H2 1 1 5 0 111.487 110.549 0.938 0.012 0.636
C2 C1 #5 H3 1 1 5 0 111.915 110.549 1.366 0.026 0.636
C2 C1 #5 H4 1 1 5 0 109.729 110.549 -0.820 0.009 0.636
H2 C1 #5 H3 5 1 5 0 108.805 108.836 -0.031 0.000 0.516
H2 C1 #5 H4 5 1 5 0 107.431 108.836 -1.405 0.023 0.516
H3 C1 #5 H4 5 1 5 0 107.285 108.836 -1.551 0.027 0.516
S1 C2 #6 C1 15 1 1 0 112.430 107.397 5.033 0.398 0.743
S1 C2 #6 H5 15 1 5 0 110.873 109.609 1.264 0.020 0.576
S1 C2 #6 H6 15 1 5 0 107.033 109.609 -2.576 0.085 0.576
C1 C2 #6 H5 1 1 5 0 110.779 110.549 0.230 0.001 0.636
C1 C2 #6 H6 1 1 5 0 108.838 110.549 -1.711 0.041 0.636
H5 C2 #6 H6 5 1 5 0 106.628 108.836 -2.208 0.056 0.516
S1 C3 #7 S2 15 3 16 0 122.881 124.329 -1.448 0.046 0.981
S1 C3 #7 C4 15 3 1 0 116.044 113.612 2.432 0.130 1.024
S2 C3 #7 C4 16 3 1 0 120.725 119.986 0.739 0.011 0.949
N1 C4 #8 C3 10 1 3 0 111.892 102.655 9.237 1.109 0.634
N1 C4 #8 C5 10 1 1 0 109.727 109.960 -0.233 0.001 1.050
N1 C4 #8 H7 10 1 5 0 107.809 107.646 0.163 0.000 0.740
C3 C4 #8 C5 3 1 1 0 110.431 107.517 2.914 0.142 0.777
C3 C4 #8 H7 3 1 5 0 108.728 108.385 0.343 0.002 0.650
C5 C4 #8 H7 1 1 5 0 108.140 110.549 -2.409 0.082 0.636
C4 C5 #9 H8 1 1 5 0 111.294 110.549 0.745 0.008 0.636
C4 C5 #9 H9 1 1 5 0 111.634 110.549 1.085 0.016 0.636
C4 C5 #9 H10 1 1 5 0 110.589 110.549 0.040 0.000 0.636
H8 C5 #9 H9 5 1 5 0 107.657 108.836 -1.179 0.016 0.516
H8 C5 #9 H10 5 1 5 0 108.071 108.836 -0.765 0.007 0.516
H9 C5 #9 H10 5 1 5 0 107.425 108.836 -1.411 0.023 0.516
O1 C6 #10 N1 7 3 10 0 122.870 127.152 -4.282 0.375 0.907
O1 C6 #10 C7 7 3 37 1 120.185 119.968 0.217 0.001 0.734
N1 C6 #10 C7 10 3 37 1 116.943 112.495 4.448 0.463 1.101
C6 C7 #11 C8 3 37 37 1 122.587 114.475 8.112 1.086 0.798
C6 C7 #11 C12 3 37 37 1 117.949 114.475 3.474 0.206 0.798
C8 C7 #11 C12 37 37 37 0 119.449 119.977 -0.528 0.004 0.669
C7 C8 #12 C9 37 37 37 0 120.013 119.977 0.036 0.000 0.669
C7 C8 #12 H11 37 37 5 0 121.599 120.571 1.028 0.013 0.563
C9 C8 #12 H11 37 37 5 0 118.360 120.571 -2.211 0.061 0.563
C8 C9 #13 C10 37 37 37 0 120.174 119.977 0.197 0.001 0.669
C8 C9 #13 H12 37 37 5 0 120.019 120.571 -0.552 0.004 0.563
C10 C9 #13 H12 37 37 5 0 119.805 120.571 -0.766 0.007 0.563
C9 C10 #14 C11 37 37 37 0 120.063 119.977 0.086 0.000 0.669
C9 C10 #14 H13 37 37 5 0 120.021 120.571 -0.550 0.004 0.563
C11 C10 #14 H13 37 37 5 0 119.913 120.571 -0.658 0.005 0.563
C10 C11 #15 C12 37 37 37 0 119.953 119.977 -0.024 0.000 0.669
C10 C11 #15 H14 37 37 5 0 120.136 120.571 -0.435 0.002 0.563
C12 C11 #15 H14 37 37 5 0 119.911 120.571 -0.660 0.005 0.563
C7 C12 #16 C11 37 37 37 0 120.336 119.977 0.359 0.002 0.669
C7 C12 #16 H15 37 37 5 0 120.112 120.571 -0.459 0.003 0.563
C11 C12 #16 H15 37 37 5 0 119.551 120.571 -1.020 0.013 0.563
TOTAL ANGLE STRAIN ENERGY = 5.2508
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 101.760 4.434 0.014 0.048 0.300
C3 S1 #1 C2 3 15 1 0 101.760 4.434 0.028 0.094 0.300
C4 N1 #4 C6 1 10 3 0 121.545 1.945 0.026 -0.003 -0.021
C6 N1 #4 C4 3 10 1 0 121.545 1.945 0.009 0.014 0.340
C4 N1 #4 H1 1 10 28 0 117.475 -2.591 0.026 -0.026 0.155
H1 N1 #4 C4 28 10 1 0 117.475 -2.591 -0.005 -0.002 -0.051
C6 N1 #4 H1 3 10 28 0 120.171 -0.106 0.009 0.000 0.137
H1 N1 #4 C6 28 10 3 0 120.171 -0.106 -0.005 0.000 0.066
C2 C1 #5 H2 1 1 5 0 111.487 0.938 0.010 0.005 0.227
H2 C1 #5 C2 5 1 1 0 111.487 0.938 0.001 0.000 0.070
C2 C1 #5 H3 1 1 5 0 111.915 1.366 0.010 0.008 0.227
H3 C1 #5 C2 5 1 1 0 111.915 1.366 0.001 0.000 0.070
C2 C1 #5 H4 1 1 5 0 109.729 -0.820 0.010 -0.005 0.227
H4 C1 #5 C2 5 1 1 0 109.729 -0.820 0.002 0.000 0.070
H2 C1 #5 H3 5 1 5 0 108.805 -0.031 0.001 0.000 0.115
H3 C1 #5 H2 5 1 5 0 108.805 -0.031 0.001 0.000 0.115
H2 C1 #5 H4 5 1 5 0 107.431 -1.405 0.001 -0.001 0.115
H4 C1 #5 H2 5 1 5 0 107.431 -1.405 0.002 -0.001 0.115
H3 C1 #5 H4 5 1 5 0 107.285 -1.551 0.001 0.000 0.115
H4 C1 #5 H3 5 1 5 0 107.285 -1.551 0.002 -0.001 0.115
S1 C2 #6 C1 15 1 1 0 112.430 5.033 0.014 0.039 0.217
C1 C2 #6 S1 1 1 15 0 112.430 5.033 0.010 0.017 0.139
S1 C2 #6 H5 15 1 5 0 110.873 1.264 0.014 0.012 0.255
H5 C2 #6 S1 5 1 15 0 110.873 1.264 0.001 0.000 0.018
S1 C2 #6 H6 15 1 5 0 107.033 -2.576 0.014 -0.024 0.255
H6 C2 #6 S1 5 1 15 0 107.033 -2.576 0.002 0.000 0.018
C1 C2 #6 H5 1 1 5 0 110.779 0.230 0.010 0.001 0.227
H5 C2 #6 C1 5 1 1 0 110.779 0.230 0.001 0.000 0.070
C1 C2 #6 H6 1 1 5 0 108.838 -1.711 0.010 -0.010 0.227
H6 C2 #6 C1 5 1 1 0 108.838 -1.711 0.002 -0.001 0.070
H5 C2 #6 H6 5 1 5 0 106.628 -2.208 0.001 0.000 0.115
H6 C2 #6 H5 5 1 5 0 106.628 -2.208 0.002 -0.001 0.115
S1 C3 #7 S2 15 3 16 0 122.881 -1.448 0.028 -0.051 0.500
S2 C3 #7 S1 16 3 15 0 122.881 -1.448 0.019 -0.034 0.500
S1 C3 #7 C4 15 3 1 0 116.044 2.432 0.028 0.086 0.500
C4 C3 #7 S1 1 3 15 0 116.044 2.432 0.053 0.096 0.300
S2 C3 #7 C4 16 3 1 0 120.725 0.739 0.019 0.017 0.500
C4 C3 #7 S2 1 3 16 0 120.725 0.739 0.053 0.029 0.300
N1 C4 #8 C3 10 1 3 0 111.892 9.237 0.026 0.118 0.195
C3 C4 #8 N1 3 1 10 0 111.892 9.237 0.053 0.046 0.038
N1 C4 #8 C5 10 1 1 0 109.727 -0.233 0.026 -0.005 0.338
C5 C4 #8 N1 1 1 10 0 109.727 -0.233 0.021 -0.002 0.187
N1 C4 #8 H7 10 1 5 0 107.809 0.163 0.026 0.003 0.261
H7 C4 #8 N1 5 1 10 0 107.809 0.163 0.004 0.000 0.043
C3 C4 #8 C5 3 1 1 0 110.431 2.914 0.053 0.035 0.092
C5 C4 #8 C3 1 1 3 0 110.431 2.914 0.021 0.032 0.211
C3 C4 #8 H7 3 1 5 0 108.728 0.343 0.053 0.007 0.157
H7 C4 #8 C3 5 1 3 0 108.728 0.343 0.004 0.000 0.115
C5 C4 #8 H7 1 1 5 0 108.140 -2.409 0.021 -0.028 0.227
H7 C4 #8 C5 5 1 1 0 108.140 -2.409 0.004 -0.002 0.070
C4 C5 #9 H8 1 1 5 0 111.294 0.745 0.021 0.009 0.227
H8 C5 #9 C4 5 1 1 0 111.294 0.745 0.002 0.000 0.070
C4 C5 #9 H9 1 1 5 0 111.634 1.085 0.021 0.013 0.227
H9 C5 #9 C4 5 1 1 0 111.634 1.085 0.003 0.001 0.070
C4 C5 #9 H10 1 1 5 0 110.589 0.040 0.021 0.000 0.227
H10 C5 #9 C4 5 1 1 0 110.589 0.040 0.003 0.000 0.070
H8 C5 #9 H9 5 1 5 0 107.657 -1.179 0.002 -0.001 0.115
H9 C5 #9 H8 5 1 5 0 107.657 -1.179 0.003 -0.001 0.115
H8 C5 #9 H10 5 1 5 0 108.071 -0.765 0.002 0.000 0.115
H10 C5 #9 H8 5 1 5 0 108.071 -0.765 0.003 -0.001 0.115
H9 C5 #9 H10 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115
H10 C5 #9 H9 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115
O1 C6 #10 N1 7 3 10 0 122.870 -4.282 0.004 -0.029 0.771
N1 C6 #10 O1 10 3 7 0 122.870 -4.282 0.009 -0.032 0.353
O1 C6 #10 C7 7 3 37 2 120.185 0.217 0.004 0.001 0.707
C7 C6 #10 O1 37 3 7 2 120.185 0.217 0.033 0.000 0.007
N1 C6 #10 C7 10 3 37 2 116.943 4.448 0.009 0.029 0.300
C7 C6 #10 N1 37 3 10 2 116.943 4.448 0.033 0.110 0.300
C6 C7 #11 C8 3 37 37 1 122.587 8.112 0.033 0.120 0.179
C8 C7 #11 C6 37 37 3 1 122.587 8.112 0.027 0.121 0.217
C6 C7 #11 C12 3 37 37 1 117.949 3.474 0.033 0.051 0.179
C12 C7 #11 C6 37 37 3 1 117.949 3.474 0.027 0.052 0.217
C8 C7 #11 C12 37 37 37 0 119.449 -0.528 0.027 0.015 -0.411
C12 C7 #11 C8 37 37 37 0 119.449 -0.528 0.027 0.015 -0.411
C7 C8 #12 C9 37 37 37 0 120.013 0.036 0.027 -0.001 -0.411
C9 C8 #12 C7 37 37 37 0 120.013 0.036 0.024 -0.001 -0.411
C7 C8 #12 H11 37 37 5 0 121.599 1.028 0.027 0.018 0.250
H11 C8 #12 C7 5 37 37 0 121.599 1.028 0.001 0.001 0.279
C9 C8 #12 H11 37 37 5 0 118.360 -2.211 0.024 -0.033 0.250
H11 C8 #12 C9 5 37 37 0 118.360 -2.211 0.001 -0.002 0.279
C8 C9 #13 C10 37 37 37 0 120.174 0.197 0.024 -0.005 -0.411
C10 C9 #13 C8 37 37 37 0 120.174 0.197 0.021 -0.004 -0.411
C8 C9 #13 H12 37 37 5 0 120.019 -0.552 0.024 -0.008 0.250
H12 C9 #13 C8 5 37 37 0 120.019 -0.552 0.004 -0.001 0.279
C10 C9 #13 H12 37 37 5 0 119.805 -0.766 0.021 -0.010 0.250
H12 C9 #13 C10 5 37 37 0 119.805 -0.766 0.004 -0.002 0.279
C9 C10 #14 C11 37 37 37 0 120.063 0.086 0.021 -0.002 -0.411
C11 C10 #14 C9 37 37 37 0 120.063 0.086 0.020 -0.002 -0.411
C9 C10 #14 H13 37 37 5 0 120.021 -0.550 0.021 -0.007 0.250
H13 C10 #14 C9 5 37 37 0 120.021 -0.550 0.003 -0.001 0.279
C11 C10 #14 H13 37 37 5 0 119.913 -0.658 0.020 -0.008 0.250
H13 C10 #14 C11 5 37 37 0 119.913 -0.658 0.003 -0.002 0.279
C10 C11 #15 C12 37 37 37 0 119.953 -0.024 0.020 0.000 -0.411
C12 C11 #15 C10 37 37 37 0 119.953 -0.024 0.022 0.001 -0.411
C10 C11 #15 H14 37 37 5 0 120.136 -0.435 0.020 -0.005 0.250
H14 C11 #15 C10 5 37 37 0 120.136 -0.435 0.003 -0.001 0.279
C12 C11 #15 H14 37 37 5 0 119.911 -0.660 0.022 -0.009 0.250
H14 C11 #15 C12 5 37 37 0 119.911 -0.660 0.003 -0.002 0.279
C7 C12 #16 C11 37 37 37 0 120.336 0.359 0.027 -0.010 -0.411
C11 C12 #16 C7 37 37 37 0 120.336 0.359 0.022 -0.008 -0.411
C7 C12 #16 H15 37 37 5 0 120.112 -0.459 0.027 -0.008 0.250
H15 C12 #16 C7 5 37 37 0 120.112 -0.459 0.005 -0.001 0.279
C11 C12 #16 H15 37 37 5 0 119.551 -1.020 0.022 -0.014 0.250
H15 C12 #16 C11 5 37 37 0 119.551 -1.020 0.005 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8513
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C6 H1 #17 1 10 3 28 -9.117 -0.036 -0.020
C4 N1 H1 C6 #10 1 10 28 3 8.755 -0.034 -0.020
C6 N1 H1 C4 #8 3 10 28 1 -8.987 -0.035 -0.020
S1 C3 S2 C4 #8 15 3 16 1 6.076 0.105 0.130
S1 C3 C4 S2 #2 15 3 1 16 -5.678 0.092 0.130
S2 C3 C4 S1 #1 16 3 1 15 5.935 0.100 0.130
O1 C6 N1 C7 #11 7 3 10 37 -0.457 0.001 0.116
O1 C6 C7 N1 #4 7 3 37 10 0.444 0.001 0.116
N1 C6 C7 O1 #3 10 3 37 7 -0.430 0.000 0.116
C6 C7 C8 C12 #16 3 37 37 37 1.247 0.001 0.027
C6 C7 C12 C8 #12 3 37 37 37 -1.189 0.001 0.027
C8 C7 C12 C6 #10 37 37 37 3 1.207 0.001 0.027
C7 C8 C9 H11 #27 37 37 37 5 -1.661 0.001 0.015
C7 C8 H11 C9 #13 37 37 5 37 1.689 0.001 0.015
C9 C8 H11 C7 #11 37 37 5 37 -1.635 0.001 0.015
C8 C9 C10 H12 #28 37 37 37 5 -0.520 0.000 0.015
C8 C9 H12 C10 #14 37 37 5 37 0.519 0.000 0.015
C10 C9 H12 C8 #12 37 37 5 37 -0.518 0.000 0.015
C9 C10 C11 H13 #29 37 37 37 5 -0.493 0.000 0.015
C9 C10 H13 C11 #15 37 37 5 37 0.493 0.000 0.015
C11 C10 H13 C9 #13 37 37 5 37 -0.492 0.000 0.015
C10 C11 C12 H14 #30 37 37 37 5 -0.197 0.000 0.015
C10 C11 H14 C12 #16 37 37 5 37 0.197 0.000 0.015
C12 C11 H14 C10 #14 37 37 5 37 -0.197 0.000 0.015
C7 C12 C11 H15 #31 37 37 37 5 -0.119 0.000 0.015
C7 C12 H15 C11 #15 37 37 5 37 0.119 0.000 0.015
C11 C12 H15 C7 #11 37 37 5 37 -0.118 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1994
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.558 0.420 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H3 15 1 1 5 0 64.567 0.296 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.451 0.002 1.142 -0.644 0.367
S1 C3 #7 C4 #8 N1 15 3 1 10 0 -40.887 0.240 0.000 0.400 0.300
S1 C3 #7 C4 #8 C5 15 3 1 1 0 81.652 0.478 0.000 0.400 0.300
S1 C3 #7 C4 #8 H7 15 3 1 5 0 -159.852 0.123 0.000 0.400 0.300
S2 C3 #7 S1 #1 C2 16 3 15 1 0 -57.864 1.020 0.000 1.423 0.000
S2 C3 #7 C4 #8 N1 16 3 1 10 0 145.722 0.310 0.000 0.400 0.300
S2 C3 #7 C4 #8 C5 16 3 1 1 0 -91.739 0.563 0.000 0.400 0.300
S2 C3 #7 C4 #8 H7 16 3 1 5 0 26.757 0.256 0.000 0.400 0.300
O1 C6 #10 N1 #4 C4 7 3 10 1 0 -5.635 -0.401 -0.319 6.294 -0.147
O1 C6 #10 N1 #4 H1 7 3 10 28 0 -175.074 0.032 1.435 4.975 -0.454
O1 C6 #10 C7 #11 C8 7 3 37 37 1 152.295 0.488 0.000 2.256 0.000
O1 C6 #10 C7 #11 C12 7 3 37 37 1 -26.293 0.443 0.000 2.256 0.000
N1 C4 #8 C5 #9 H8 10 1 1 5 0 -178.886 0.000 0.000 0.000 0.427
N1 C4 #8 C5 #9 H9 10 1 1 5 0 60.796 0.000 0.000 0.000 0.427
N1 C4 #8 C5 #9 H10 10 1 1 5 0 -58.751 0.000 0.000 0.000 0.427
N1 C6 #10 C7 #11 C8 10 3 37 37 1 -28.202 0.558 0.000 2.500 0.000
N1 C6 #10 C7 #11 C12 10 3 37 37 1 153.209 0.508 0.000 2.500 0.000
C1 C2 #6 S1 #1 C3 1 1 15 3 0 -68.075 0.018 0.000 0.000 0.400
C2 S1 #1 C3 #7 C4 1 15 3 1 0 128.902 0.862 0.000 1.423 0.000
C3 S1 #1 C2 #6 H5 3 15 1 5 0 56.547 0.003 0.000 0.000 0.400
C3 S1 #1 C2 #6 H6 3 15 1 5 0 172.467 0.015 0.000 0.000 0.400
C3 C4 #8 N1 #4 C6 3 1 10 3 0 -89.036 -0.243 3.100 -2.529 1.494
C3 C4 #8 N1 #4 H1 3 1 10 28 0 80.675 0.425 0.079 0.280 0.402
C3 C4 #8 C5 #9 H8 3 1 1 5 0 57.316 -0.156 -0.256 0.058 0.000
C3 C4 #8 C5 #9 H9 3 1 1 5 0 -63.002 -0.140 -0.256 0.058 0.000
C3 C4 #8 C5 #9 H10 3 1 1 5 0 177.451 0.000 -0.256 0.058 0.000
C4 N1 #4 C6 #10 C7 1 10 3 37 2 174.877 0.048 0.000 6.000 0.000
C5 C4 #8 N1 #4 C6 1 1 10 3 0 148.024 0.640 -1.027 0.694 0.948
C5 C4 #8 N1 #4 H1 1 1 10 28 0 -42.264 0.374 0.552 -0.380 0.326
C6 N1 #4 C4 #8 H7 3 10 1 5 0 30.471 -1.593 -2.099 1.363 0.021
C6 C7 #11 C8 #12 C9 3 37 37 37 0 -179.715 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H11 3 37 37 5 0 -1.666 0.006 0.000 7.000 0.000
C6 C7 #11 C12 #16 C11 3 37 37 37 0 179.844 0.000 0.000 7.000 0.000
C6 C7 #11 C12 #16 H15 3 37 37 5 0 -0.294 0.000 0.000 7.000 0.000
C7 C6 #10 N1 #4 H1 37 3 10 28 2 5.438 0.054 0.000 6.000 0.000
C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.343 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.742 0.000 0.000 7.000 0.000
C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.463 0.000 0.000 7.000 0.000
C7 C12 #16 C11 #15 H14 37 37 37 5 0 179.764 0.000 0.000 7.000 0.000
C8 C7 #11 C12 #16 C11 37 37 37 37 0 1.210 0.003 0.000 7.000 0.000
C8 C7 #11 C12 #16 H15 37 37 37 5 0 -178.928 0.002 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.413 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H13 37 37 37 5 0 179.844 0.000 0.000 7.000 0.000
C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.147 0.003 0.000 7.000 0.000
C9 C10 #14 C11 #15 C12 37 37 37 37 0 -0.353 0.000 0.000 7.000 0.000
C9 C10 #14 C11 #15 H14 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000
C10 C9 #13 C8 #12 H11 37 37 37 5 0 -177.769 0.011 0.000 7.000 0.000
C10 C11 #15 C12 #16 H15 37 37 37 5 0 179.674 0.000 0.000 7.000 0.000
C11 C10 #14 C9 #13 H12 37 37 37 5 0 -178.988 0.002 0.000 7.000 0.000
C12 C7 #11 C8 #12 H11 37 37 37 5 0 176.902 0.020 0.000 7.000 0.000
C12 C11 #15 C10 #14 H13 37 37 37 5 0 -179.784 0.000 0.000 7.000 0.000
H1 N1 #4 C4 #8 H7 28 10 1 5 0 -159.818 0.051 -0.616 0.000 0.274
H2 C1 #5 C2 #6 H5 5 1 1 5 0 177.769 -0.001 0.284 -1.386 0.314
H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.844 -0.846 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H5 5 1 1 5 0 -60.106 -0.829 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.032 -0.002 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H5 5 1 1 5 0 58.875 -0.800 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.050 -0.780 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H8 5 1 1 5 0 -61.539 -0.861 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H9 5 1 1 5 0 178.143 -0.001 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H10 5 1 1 5 0 58.597 -0.793 0.284 -1.386 0.314
H11 C8 #12 C9 #13 H12 5 37 37 5 0 1.630 0.006 0.000 7.000 0.000
H12 C9 #13 C10 #14 H13 5 37 37 5 0 0.443 0.000 0.000 7.000 0.000
H13 C10 #14 C11 #15 H14 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
H14 C11 #15 C12 #16 H15 5 37 37 5 0 -0.099 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.8399
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.305 27.137 62.094 -34.957 -2.615 0.783
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S1 #1 4.488 -0.084 0.029 -0.113 15.475 4.040 0.113
O1 #3 S2 #2 4.357 -0.096 0.073 -0.169 16.321 4.258 0.098
N1 #4 S1 #1 3.057 2.639 4.552 -1.913 21.709 4.162 0.130
N1 #4 S2 #2 3.985 -0.062 0.364 -0.426 17.123 4.358 0.119
C1 #5 S2 #2 4.032 -0.074 0.327 -0.401 0.000 4.372 0.118
C1 #5 O1 #3 3.855 -0.064 0.046 -0.111 0.000 3.747 0.067
C1 #5 N1 #4 3.821 -0.069 0.095 -0.163 0.000 3.914 0.070
C2 #6 S2 #2 3.444 0.907 2.017 -1.110 -6.229 4.372 0.118
C2 #6 N1 #4 4.089 -0.065 0.040 -0.105 -13.473 3.914 0.070
C3 #7 O1 #3 3.524 -0.049 0.157 -0.206 -24.363 3.776 0.066
C3 #7 C1 #5 3.285 0.200 0.657 -0.457 0.000 3.961 0.068
C4 #8 O1 #3 2.818 0.998 1.840 -0.842 -17.873 3.747 0.067
C4 #8 C1 #5 4.126 -0.063 0.037 -0.100 0.000 3.938 0.068
C4 #8 C2 #6 4.023 -0.066 0.051 -0.118 5.078 3.938 0.068
C5 #9 S1 #1 3.479 0.348 1.193 -0.845 0.000 4.180 0.128
C5 #9 S2 #2 3.593 0.425 1.271 -0.846 0.000 4.372 0.118
C5 #9 O1 #3 4.170 -0.049 0.016 -0.066 0.000 3.747 0.067
C6 #10 S1 #1 3.916 -0.097 0.310 -0.407 -16.891 4.198 0.129
C6 #10 S2 #2 4.560 -0.113 0.073 -0.186 -14.884 4.387 0.120
C6 #10 C1 #5 3.666 -0.045 0.179 -0.225 0.000 3.961 0.068
C6 #10 C2 #6 4.419 -0.050 0.016 -0.066 9.294 3.961 0.068
C6 #10 C3 #7 3.314 0.186 0.634 -0.448 18.517 3.984 0.068
C6 #10 C5 #9 3.687 -0.049 0.167 -0.216 0.000 3.961 0.068
C7 #11 S1 #1 4.706 -0.105 0.040 -0.145 -2.233 4.286 0.134
C7 #11 C1 #5 4.082 -0.066 0.065 -0.131 0.000 4.075 0.067
C7 #11 C3 #7 4.557 -0.050 0.017 -0.066 2.858 4.095 0.067
C7 #11 C4 #8 3.815 -0.052 0.153 -0.205 2.006 4.075 0.067
C8 #12 S1 #1 4.545 -0.119 0.063 -0.182 4.022 4.286 0.134
C8 #12 O1 #3 3.594 -0.035 0.179 -0.213 5.844 3.916 0.061
C8 #12 N1 #4 2.928 1.690 2.803 -1.114 9.157 4.055 0.068
C8 #12 C1 #5 4.130 -0.066 0.056 -0.122 0.000 4.075 0.067
C8 #12 C4 #8 4.355 -0.058 0.028 -0.086 -4.083 4.075 0.067
C9 #13 N1 #4 4.305 -0.060 0.031 -0.092 8.350 4.055 0.068
C9 #13 C6 #10 3.808 -0.048 0.167 -0.215 -5.265 4.095 0.067
C10 #14 C6 #10 4.288 -0.062 0.037 -0.099 -6.243 4.095 0.067
C10 #14 C7 #11 2.800 3.895 5.728 -1.832 -1.130 4.193 0.068
C11 #15 O1 #3 4.198 -0.052 0.025 -0.077 6.684 3.916 0.061
C11 #15 C6 #10 3.771 -0.041 0.188 -0.229 -5.317 4.095 0.067
C11 #15 C8 #12 2.795 3.952 5.802 -1.850 1.969 4.193 0.068
C12 #16 O1 #3 2.817 1.585 2.608 -1.023 7.427 3.916 0.061
C12 #16 N1 #4 3.665 -0.022 0.240 -0.263 7.342 4.055 0.068
C12 #16 C9 #13 2.789 4.035 5.909 -1.875 1.974 4.193 0.068
H1 #17 S1 #1 2.982 -0.026 0.013 -0.039 -15.035 2.793 0.030
H1 #17 C3 #7 2.951 -0.004 0.131 -0.135 14.123 3.299 0.033
H1 #17 C5 #9 2.634 0.180 0.452 -0.272 0.000 3.276 0.033
H1 #17 C7 #11 2.602 0.375 0.731 -0.356 2.995 3.403 0.031
H1 #17 C8 #12 2.587 0.406 0.776 -0.370 -6.988 3.403 0.031
H2 #18 S1 #1 2.976 0.608 1.147 -0.538 0.000 3.929 0.044
H2 #18 N1 #4 3.566 -0.030 0.029 -0.059 0.000 3.563 0.030
H2 #18 C3 #7 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027
H2 #18 C6 #10 3.347 -0.017 0.077 -0.094 0.000 3.633 0.027
H2 #18 C7 #11 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #18 C8 #12 3.198 0.048 0.198 -0.149 0.000 3.793 0.025
H3 #19 S1 #1 3.043 0.444 0.911 -0.467 0.000 3.929 0.044
H3 #19 S2 #2 3.521 0.066 0.291 -0.224 0.000 4.159 0.038
H3 #19 O1 #3 2.967 -0.013 0.126 -0.139 0.000 3.280 0.036
H3 #19 N1 #4 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030
H3 #19 C3 #7 2.913 0.157 0.387 -0.230 0.000 3.633 0.027
H3 #19 C4 #8 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028
H3 #19 C6 #10 3.057 0.057 0.225 -0.169 0.000 3.633 0.027
H3 #19 C7 #11 3.741 -0.024 0.029 -0.054 0.000 3.793 0.025
H4 #20 S1 #1 3.744 -0.040 0.082 -0.122 0.000 3.929 0.044
H5 #21 S2 #2 3.025 0.870 1.467 -0.596 0.000 4.159 0.038
H5 #21 C3 #7 2.953 0.123 0.334 -0.211 0.000 3.633 0.027
H5 #21 H2 #18 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H5 #21 H3 #19 2.529 0.032 0.155 -0.123 0.000 2.970 0.022
H5 #21 H4 #20 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H6 #22 S2 #2 4.423 -0.034 0.017 -0.051 0.000 4.159 0.038
H6 #22 C3 #7 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027
H6 #22 H2 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H6 #22 H3 #19 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #22 H4 #20 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H7 #23 S1 #1 3.729 -0.039 0.086 -0.125 0.000 3.929 0.044
H7 #23 S2 #2 2.844 1.716 2.598 -0.881 0.000 4.159 0.038
H7 #23 O1 #3 2.460 0.564 1.030 -0.466 0.000 3.280 0.036
H7 #23 C6 #10 2.588 0.801 1.292 -0.491 0.000 3.633 0.027
H7 #23 C7 #11 4.054 -0.021 0.010 -0.032 0.000 3.793 0.025
H8 #24 S1 #1 3.900 -0.044 0.049 -0.093 0.000 3.929 0.044
H8 #24 S2 #2 3.327 0.226 0.549 -0.323 0.000 4.159 0.038
H8 #24 N1 #4 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030
H8 #24 C3 #7 2.760 0.360 0.685 -0.325 0.000 3.633 0.027
H8 #24 H7 #23 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H9 #25 S1 #1 3.172 0.225 0.582 -0.357 0.000 3.929 0.044
H9 #25 S2 #2 4.076 -0.038 0.049 -0.087 0.000 4.159 0.038
H9 #25 N1 #4 2.729 0.347 0.682 -0.334 0.000 3.563 0.030
H9 #25 C3 #7 2.811 0.277 0.567 -0.289 0.000 3.633 0.027
H9 #25 H1 #17 2.509 -0.005 0.080 -0.085 0.000 2.792 0.021
H9 #25 H7 #23 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #26 S2 #2 4.519 -0.031 0.013 -0.044 0.000 4.159 0.038
H10 #26 N1 #4 2.697 0.408 0.769 -0.360 0.000 3.563 0.030
H10 #26 C3 #7 3.483 -0.025 0.047 -0.072 0.000 3.633 0.027
H10 #26 C6 #10 3.788 -0.026 0.016 -0.042 0.000 3.633 0.027
H10 #26 H1 #17 2.868 -0.020 0.015 -0.035 0.000 2.792 0.021
H10 #26 H7 #23 2.472 0.058 0.201 -0.142 0.000 2.970 0.022
H11 #27 S1 #1 3.723 -0.039 0.088 -0.126 -4.897 3.929 0.044
H11 #27 N1 #4 2.696 0.412 0.774 -0.362 -13.244 3.563 0.030
H11 #27 C1 #5 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028
H11 #27 C6 #10 2.792 0.306 0.608 -0.302 7.148 3.633 0.027
H11 #27 C10 #14 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #27 C11 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H11 #27 C12 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H11 #27 H1 #17 2.094 0.329 0.601 -0.272 8.596 2.792 0.021
H11 #27 H2 #18 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022
H12 #28 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H12 #28 C11 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #28 C12 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H12 #28 H11 #27 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H13 #29 C7 #11 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025
H13 #29 C8 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H13 #29 C12 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #29 H12 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H14 #30 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H14 #30 C8 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #30 C9 #13 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H14 #30 H13 #29 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H15 #31 O1 #3 2.545 0.351 0.726 -0.375 -10.942 3.280 0.036
H15 #31 C6 #10 2.672 0.549 0.950 -0.401 7.463 3.633 0.027
H15 #31 C8 #12 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #31 C9 #13 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H15 #31 C10 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H15 #31 H14 #30 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CITSED10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N12 #1 55 C32 #2 57 N22 #3 55 O52 #4 6
H52 #5 21 H22 #6 36 H32 #7 5 H112 #8 36
H122 #9 36
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N12 #1 NCN+ C32 #2 CNN+ N22 #3 NCN+ O52 #4 -O-
H52 #5 HO H22 #6 HNN+ H32 #7 HC H112 #8 HNN+
H122 #9 HNN+
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N12 #1 -0.754 C32 #2 0.559 N22 #3 -0.537 O52 #4 -0.167
H52 #5 0.400 H22 #6 0.450 H32 #7 0.150 H112 #8 0.450
H122 #9 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N12 #1 0.500 C32 #2 0.000 N22 #3 0.500 O52 #4 0.000
H52 #5 0.000 H22 #6 0.000 H32 #7 0.000 H112 #8 0.000
H122 #9 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 28.49078
Bond Stretching 0.10759
Angle Bending 1.84545
Out-of-Plane Bending 0.00000
Stretch-Bend 0.12251
Bond Torsion
Rotatable Bonds -1.18300
Ring Bonds 0.00000
Total Torsion -1.18300
Nonbonded
vdW Repulsion 3.41596
vdW Attraction -2.07495
Net vdW 1.34101
Electrostatic 26.25723
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N12 #1 C32 #2 55 57 0 1.314 1.319 -0.005 0.011 7.227
N12 #1 H112 #8 55 36 0 1.014 1.014 0.000 0.000 6.744
N12 #1 H122 #9 55 36 0 1.014 1.014 0.000 0.000 6.744
C32 #2 N22 #3 57 55 0 1.319 1.319 0.000 0.000 7.227
C32 #2 H32 #7 57 5 0 1.083 1.076 0.007 0.018 5.633
N22 #3 O52 #4 55 6 0 1.391 1.381 0.010 0.033 4.772
N22 #3 H22 #6 55 36 0 1.019 1.014 0.005 0.014 6.744
O52 #4 H52 #5 6 21 0 0.979 0.972 0.007 0.031 7.794
TOTAL BOND STRAIN ENERGY = 0.1076
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C32 N12 #1 H112 57 55 36 0 119.509 119.499 0.010 0.000 0.663
C32 N12 #1 H122 57 55 36 0 121.883 119.499 2.384 0.081 0.663
H112 N12 #1 H122 36 55 36 0 118.608 117.729 0.879 0.006 0.355
N12 C32 #2 N22 55 57 55 0 124.618 126.476 -1.858 0.066 0.855
N12 C32 #2 H32 55 57 5 0 117.903 116.747 1.156 0.020 0.674
N22 C32 #2 H32 55 57 5 0 117.479 116.747 0.732 0.008 0.674
C32 N22 #3 O52 57 55 6 0 116.622 112.958 3.664 0.404 1.408
C32 N22 #3 H22 57 55 36 0 123.249 119.499 3.750 0.199 0.663
O52 N22 #3 H22 6 55 36 0 120.129 114.000 6.129 0.657 0.833
N22 O52 #4 H52 55 6 21 0 105.090 101.000 4.090 0.406 1.139
TOTAL ANGLE STRAIN ENERGY = 1.8454
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C32 N12 #1 H112 57 55 36 0 119.509 0.010 -0.005 0.000 0.080
H112 N12 #1 C32 36 55 57 0 119.509 0.010 0.000 0.000 0.093
C32 N12 #1 H122 57 55 36 0 121.883 2.384 -0.005 -0.002 0.080
H122 N12 #1 C32 36 55 57 0 121.883 2.384 0.000 0.000 0.093
H112 N12 #1 H122 36 55 36 0 118.608 0.879 0.000 0.000 0.106
H122 N12 #1 H112 36 55 36 0 118.608 0.879 0.000 0.000 0.106
N12 C32 #2 N22 55 57 55 0 124.618 -1.858 -0.005 0.003 0.125
N22 C32 #2 N12 55 57 55 0 124.618 -1.858 0.000 0.000 0.125
N12 C32 #2 H32 55 57 5 0 117.903 1.156 -0.005 -0.006 0.420
H32 C32 #2 N12 5 57 55 0 117.903 1.156 0.007 0.001 0.043
N22 C32 #2 H32 55 57 5 0 117.479 0.732 0.000 0.000 0.420
H32 C32 #2 N22 5 57 55 0 117.479 0.732 0.007 0.001 0.043
C32 N22 #3 O52 57 55 6 0 116.622 3.664 0.000 0.001 0.300
O52 N22 #3 C32 6 55 57 0 116.622 3.664 0.010 0.027 0.300
C32 N22 #3 H22 57 55 36 0 123.249 3.750 0.000 0.000 0.080
H22 N22 #3 C32 36 55 57 0 123.249 3.750 0.005 0.005 0.093
O52 N22 #3 H22 6 55 36 0 120.129 6.129 0.010 0.046 0.300
H22 N22 #3 O52 36 55 6 0 120.129 6.129 0.005 0.008 0.100
N22 O52 #4 H52 55 6 21 0 105.090 4.090 0.010 0.031 0.300
H52 O52 #4 N22 21 6 55 0 105.090 4.090 0.007 0.008 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1225
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C32 N12 H112 H122 #9 57 55 36 36 0.000 0.000 0.020
C32 N12 H122 H112 #8 57 55 36 36 0.000 0.000 0.020
H112 N12 H122 C32 #2 36 55 36 57 0.000 0.000 0.020
N12 C32 N22 H32 #7 55 57 55 5 0.000 0.000 0.038
N12 C32 H32 N22 #3 55 57 5 55 0.000 0.000 0.038
N22 C32 H32 N12 #1 55 57 5 55 0.000 0.000 0.038
C32 N22 O52 H22 #6 57 55 6 36 0.000 0.000 0.020
C32 N22 H22 O52 #4 57 55 36 6 0.000 0.000 0.020
O52 N22 H22 C32 #2 6 55 36 57 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N12 C32 #2 N22 #3 O52 55 57 55 6 0 0.004 0.000 0.000 10.000 0.000
N12 C32 #2 N22 #3 H22 55 57 55 36 0 179.998 0.000 0.273 8.025 0.692
C32 N22 #3 O52 #4 H52 57 55 6 21 0 179.999 0.000 0.000 3.600 0.000
N22 C32 #2 N12 #1 H112 55 57 55 36 0 -0.002 0.965 0.273 8.025 0.692
N22 C32 #2 N12 #1 H122 55 57 55 36 0 -180.000 0.000 0.273 8.025 0.692
O52 N22 #3 C32 #2 H32 6 55 57 5 0 -179.999 0.000 0.000 10.000 0.000
H52 O52 #4 N22 #3 H22 21 6 55 36 0 0.005 0.000 0.000 3.600 0.000
H22 N22 #3 C32 #2 H32 36 55 57 5 0 -0.004 -1.074 -0.268 8.077 -0.806
H32 C32 #2 N12 #1 H112 5 57 55 36 0 -179.999 0.000 -0.268 8.077 -0.806
H32 C32 #2 N12 #1 H122 5 57 55 36 0 0.003 -1.074 -0.268 8.077 -0.806
TOTAL TORSION STRAIN ENERGY = -1.1830
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
26.415 1.341 3.416 -2.075 26.257 -1.183
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O52 #4 N12 #1 2.694 1.272 2.270 -0.999 11.433 3.621 0.074
H52 #5 C32 #2 3.086 -0.029 0.065 -0.094 17.753 3.252 0.033
H22 #6 N12 #1 3.261 -0.034 0.023 -0.057 -25.537 3.146 0.036
H22 #6 H52 #5 2.159 0.070 0.219 -0.150 20.298 2.614 0.022
H32 #7 O52 #4 3.290 -0.035 0.040 -0.076 -1.868 3.325 0.035
H32 #7 H22 #6 2.380 0.030 0.149 -0.119 6.917 2.792 0.021
H112 #8 N22 #3 2.572 0.144 0.411 -0.267 -22.974 3.146 0.036
H112 #8 O52 #4 2.369 -0.018 0.032 -0.049 -10.316 2.469 0.019
H122 #9 N22 #3 3.248 -0.035 0.024 -0.058 -18.264 3.146 0.036
H122 #9 H32 #7 2.359 0.039 0.166 -0.127 6.980 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIVCEP02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 13
PI PAIR ON SP2-N 18
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 4 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 N1 #3 10 C1 #4 3
C2 #5 1 C3 #6 22 C4 #7 22 H1 #8 5
H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5
N1A #13 10 C1B #14 3 C1A #15 3 C2A #16 1
O1B #17 7 N1B #18 10 O1A #19 7 C3A #20 22
H1A #21 5 H2A #22 5 C2B #23 1 O2A #24 6
C4A #25 22 H3A #26 5 C3B #27 22 H1B #28 5
H2B #29 5 H4A #30 5 H5A #31 5 O2B #32 6
C4B #33 22 H3B #34 5 H4B #35 5 H5B #36 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 OR N1 #3 NC=O C1 #4 CONN
C2 #5 CR C3 #6 CR3R C4 #7 CR3R H1 #8 HC
H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC
N1A #13 NC=O C1B #14 CONN C1A #15 CONN C2A #16 CR
O1B #17 O=CN N1B #18 NC=O O1A #19 O=CN C3A #20 CR3R
H1A #21 HC H2A #22 HC C2B #23 CR O2A #24 OR
C4A #25 CR3R H3A #26 HC C3B #27 CR3R H1B #28 HC
H2B #29 HC H4A #30 HC H5A #31 HC O2B #32 OR
C4B #33 CR3R H3B #34 HC H4B #35 HC H5B #36 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.296 N1 #3 -0.420 C1 #4 0.690
C2 #5 0.395 C3 #6 -0.047 C4 #7 -0.052 H1 #8 0.000
H2 #9 0.000 H3 #10 0.100 H4 #11 0.100 H5 #12 0.100
N1A #13 -0.420 C1B #14 0.690 C1A #15 0.690 C2A #16 0.395
O1B #17 -0.570 N1B #18 -0.420 O1A #19 -0.570 C3A #20 -0.047
H1A #21 0.000 H2A #22 0.000 C2B #23 0.395 O2A #24 -0.296
C4A #25 -0.052 H3A #26 0.100 C3B #27 -0.047 H1B #28 0.000
H2B #29 0.000 H4A #30 0.100 H5A #31 0.100 O2B #32 -0.296
C4B #33 -0.052 H3B #34 0.100 H4B #35 0.100 H5B #36 0.100
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
N1A #13 0.000 C1B #14 0.000 C1A #15 0.000 C2A #16 0.000
O1B #17 0.000 N1B #18 0.000 O1A #19 0.000 C3A #20 0.000
H1A #21 0.000 H2A #22 0.000 C2B #23 0.000 O2A #24 0.000
C4A #25 0.000 H3A #26 0.000 C3B #27 0.000 H1B #28 0.000
H2B #29 0.000 H4A #30 0.000 H5A #31 0.000 O2B #32 0.000
C4B #33 0.000 H3B #34 0.000 H4B #35 0.000 H5B #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -182.12144
Bond Stretching 1.60415
Angle Bending 9.84254
Out-of-Plane Bending 0.02648
Stretch-Bend -0.22525
Bond Torsion
Rotatable Bonds -2.74339
Ring Bonds 4.78456
Total Torsion 2.04117
Nonbonded
vdW Repulsion 77.19132
vdW Attraction -46.43451
Net vdW 30.75682
Electrostatic -226.16735
RMS gradient = 2.71E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 7 3 0 1.234 1.222 0.012 0.135 12.950
O2 #2 C3 #6 6 22 0 1.434 1.433 0.001 0.000 4.556
O2 #2 C4 #7 6 22 0 1.436 1.433 0.003 0.003 4.556
N1 #3 C1 #4 10 3 0 1.377 1.369 0.008 0.028 5.829
N1 #3 C2 #5 10 1 0 1.458 1.436 0.022 0.157 4.664
N1 #3 C1B #14 10 3 0 1.378 1.369 0.009 0.033 5.829
C1 #4 N1A #13 3 10 0 1.378 1.369 0.009 0.033 5.829
C2 #5 C3 #6 1 22 0 1.504 1.482 0.022 0.139 4.286
C2 #5 H1 #8 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #5 H2 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #6 C4 #7 22 22 0 1.510 1.499 0.011 0.032 3.969
C3 #6 H3 #10 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 H4 #11 22 5 0 1.083 1.082 0.001 0.001 5.191
C4 #7 H5 #12 22 5 0 1.082 1.082 0.000 0.000 5.191
N1A #13 C1A #15 10 3 0 1.377 1.369 0.008 0.028 5.829
N1A #13 C2A #16 10 1 0 1.458 1.436 0.022 0.157 4.664
C1B #14 O1B #17 3 7 0 1.234 1.222 0.012 0.135 12.950
C1B #14 N1B #18 3 10 0 1.377 1.369 0.008 0.028 5.829
C1A #15 N1B #18 3 10 0 1.378 1.369 0.009 0.033 5.829
C1A #15 O1A #19 3 7 0 1.234 1.222 0.012 0.137 12.950
C2A #16 C3A #20 1 22 0 1.504 1.482 0.022 0.139 4.286
C2A #16 H1A #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C2A #16 H2A #22 1 5 0 1.096 1.093 0.003 0.003 4.766
N1B #18 C2B #23 10 1 0 1.458 1.436 0.022 0.157 4.664
C3A #20 O2A #24 22 6 0 1.434 1.433 0.001 0.000 4.556
C3A #20 C4A #25 22 22 0 1.510 1.499 0.011 0.032 3.969
C3A #20 H3A #26 22 5 0 1.083 1.082 0.001 0.000 5.191
C2B #23 C3B #27 1 22 0 1.504 1.482 0.022 0.139 4.286
C2B #23 H1B #28 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #23 H2B #29 1 5 0 1.096 1.093 0.003 0.003 4.766
O2A #24 C4A #25 6 22 0 1.436 1.433 0.003 0.003 4.556
C4A #25 H4A #30 22 5 0 1.083 1.082 0.001 0.001 5.191
C4A #25 H5A #31 22 5 0 1.082 1.082 0.000 0.000 5.191
C3B #27 O2B #32 22 6 0 1.434 1.433 0.001 0.000 4.556
C3B #27 C4B #33 22 22 0 1.510 1.499 0.011 0.032 3.969
C3B #27 H3B #34 22 5 0 1.083 1.082 0.001 0.000 5.191
O2B #32 C4B #33 6 22 0 1.436 1.433 0.003 0.003 4.556
C4B #33 H4B #35 22 5 0 1.083 1.082 0.001 0.001 5.191
C4B #33 H5B #36 22 5 0 1.082 1.082 0.000 0.000 5.191
TOTAL BOND STRAIN ENERGY = 1.6041
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 O2 #2 C4 22 6 22 3 63.473 58.680 4.793 0.118 0.242
C1 N1 #3 C2 3 10 1 0 118.404 119.600 -1.196 0.026 0.821
C1 N1 #3 C1B 3 10 3 0 123.566 120.274 3.292 0.165 0.709
C2 N1 #3 C1B 1 10 3 0 118.026 119.600 -1.574 0.045 0.821
O1 C1 #4 N1 7 3 10 0 121.622 127.152 -5.530 0.631 0.907
O1 C1 #4 N1A 7 3 10 0 121.981 127.152 -5.171 0.551 0.907
N1 C1 #4 N1A 10 3 10 0 116.384 114.923 1.461 0.075 1.612
N1 C2 #5 C3 10 1 22 0 113.824 109.262 4.562 0.500 1.132
N1 C2 #5 H1 10 1 5 0 109.119 107.646 1.473 0.035 0.740
N1 C2 #5 H2 10 1 5 0 110.249 107.646 2.603 0.108 0.740
C3 C2 #5 H1 22 1 5 0 108.453 110.380 -1.927 0.051 0.618
C3 C2 #5 H2 22 1 5 0 108.644 110.380 -1.736 0.041 0.618
H1 C2 #5 H2 5 1 5 0 106.264 108.836 -2.572 0.076 0.516
O2 C3 #6 C2 6 22 1 0 116.797 113.545 3.252 0.267 1.179
O2 C3 #6 C4 6 22 22 3 58.337 60.711 -2.374 0.026 0.205
O2 C3 #6 H3 6 22 5 0 118.115 117.836 0.279 0.001 0.683
C2 C3 #6 C4 1 22 22 0 123.230 118.246 4.984 0.458 0.871
C2 C3 #6 H3 1 22 5 0 112.310 111.788 0.522 0.004 0.604
C4 C3 #6 H3 22 22 5 0 117.863 117.875 -0.012 0.000 0.583
O2 C4 #7 C3 6 22 22 3 58.190 60.711 -2.521 0.029 0.205
O2 C4 #7 H4 6 22 5 0 117.304 117.836 -0.532 0.004 0.683
O2 C4 #7 H5 6 22 5 0 117.784 117.836 -0.052 0.000 0.683
C3 C4 #7 H4 22 22 5 0 118.324 117.875 0.449 0.003 0.583
C3 C4 #7 H5 22 22 5 0 120.104 117.875 2.229 0.063 0.583
H4 C4 #7 H5 5 22 5 0 114.016 114.938 -0.922 0.005 0.242
C1 N1A #13 C1A 3 10 3 0 123.565 120.274 3.291 0.164 0.709
C1 N1A #13 C2A 3 10 1 0 118.021 119.600 -1.579 0.045 0.821
C1A N1A #13 C2A 3 10 1 0 118.410 119.600 -1.190 0.026 0.821
N1 C1B #14 O1B 10 3 7 0 121.978 127.152 -5.174 0.552 0.907
N1 C1B #14 N1B 10 3 10 0 116.388 114.923 1.465 0.075 1.612
O1B C1B #14 N1B 7 3 10 0 121.621 127.152 -5.531 0.632 0.907
N1A C1A #15 N1B 10 3 10 0 116.392 114.923 1.469 0.076 1.612
N1A C1A #15 O1A 10 3 7 0 121.619 127.152 -5.533 0.632 0.907
N1B C1A #15 O1A 10 3 7 0 121.976 127.152 -5.176 0.552 0.907
N1A C2A #16 C3A 10 1 22 0 113.823 109.262 4.561 0.500 1.132
N1A C2A #16 H1A 10 1 5 0 109.126 107.646 1.480 0.035 0.740
N1A C2A #16 H2A 10 1 5 0 110.246 107.646 2.600 0.108 0.740
C3A C2A #16 H1A 22 1 5 0 108.453 110.380 -1.927 0.051 0.618
C3A C2A #16 H2A 22 1 5 0 108.642 110.380 -1.738 0.041 0.618
H1A C2A #16 H2A 5 1 5 0 106.262 108.836 -2.574 0.076 0.516
C1B N1B #18 C1A 3 10 3 0 123.560 120.274 3.286 0.164 0.709
C1B N1B #18 C2B 3 10 1 0 118.406 119.600 -1.194 0.026 0.821
C1A N1B #18 C2B 3 10 1 0 118.030 119.600 -1.570 0.045 0.821
C2A C3A #20 O2A 1 22 6 0 116.796 113.545 3.251 0.267 1.179
C2A C3A #20 C4A 1 22 22 0 123.229 118.246 4.983 0.458 0.871
C2A C3A #20 H3A 1 22 5 0 112.310 111.788 0.522 0.004 0.604
O2A C3A #20 C4A 6 22 22 3 58.334 60.711 -2.377 0.026 0.205
O2A C3A #20 H3A 6 22 5 0 118.117 117.836 0.281 0.001 0.683
C4A C3A #20 H3A 22 22 5 0 117.864 117.875 -0.011 0.000 0.583
N1B C2B #23 C3B 10 1 22 0 113.825 109.262 4.563 0.500 1.132
N1B C2B #23 H1B 10 1 5 0 109.119 107.646 1.473 0.035 0.740
N1B C2B #23 H2B 10 1 5 0 110.245 107.646 2.599 0.108 0.740
C3B C2B #23 H1B 22 1 5 0 108.454 110.380 -1.926 0.051 0.618
C3B C2B #23 H2B 22 1 5 0 108.645 110.380 -1.735 0.041 0.618
H1B C2B #23 H2B 5 1 5 0 106.264 108.836 -2.572 0.076 0.516
C3A O2A #24 C4A 22 6 22 3 63.478 58.680 4.798 0.118 0.242
C3A C4A #25 O2A 22 22 6 3 58.189 60.711 -2.522 0.029 0.205
C3A C4A #25 H4A 22 22 5 0 118.320 117.875 0.445 0.003 0.583
C3A C4A #25 H5A 22 22 5 0 120.103 117.875 2.228 0.062 0.583
O2A C4A #25 H4A 6 22 5 0 117.304 117.836 -0.532 0.004 0.683
O2A C4A #25 H5A 6 22 5 0 117.788 117.836 -0.048 0.000 0.683
H4A C4A #25 H5A 5 22 5 0 114.017 114.938 -0.921 0.005 0.242
C2B C3B #27 O2B 1 22 6 0 116.796 113.545 3.251 0.267 1.179
C2B C3B #27 C4B 1 22 22 0 123.227 118.246 4.981 0.457 0.871
C2B C3B #27 H3B 1 22 5 0 112.312 111.788 0.524 0.004 0.604
O2B C3B #27 C4B 6 22 22 3 58.334 60.711 -2.377 0.026 0.205
O2B C3B #27 H3B 6 22 5 0 118.113 117.836 0.277 0.001 0.683
C4B C3B #27 H3B 22 22 5 0 117.866 117.875 -0.009 0.000 0.583
C3B O2B #32 C4B 22 6 22 3 63.476 58.680 4.796 0.118 0.242
C3B C4B #33 O2B 22 22 6 3 58.191 60.711 -2.520 0.029 0.205
C3B C4B #33 H4B 22 22 5 0 118.318 117.875 0.443 0.003 0.583
C3B C4B #33 H5B 22 22 5 0 120.107 117.875 2.232 0.063 0.583
O2B C4B #33 H4B 6 22 5 0 117.302 117.836 -0.534 0.004 0.683
O2B C4B #33 H5B 6 22 5 0 117.792 117.836 -0.044 0.000 0.683
H4B C4B #33 H5B 5 22 5 0 114.014 114.938 -0.924 0.005 0.242
TOTAL ANGLE STRAIN ENERGY = 9.8425
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 O2 #2 C4 22 6 22 5 63.473 4.793 0.001 0.003 0.300
C4 O2 #2 C3 22 6 22 5 63.473 4.793 0.003 0.011 0.300
C1 N1 #3 C2 3 10 1 0 118.404 -1.196 0.008 -0.008 0.340
C2 N1 #3 C1 1 10 3 0 118.404 -1.196 0.022 0.001 -0.021
C1 N1 #3 C1B 3 10 3 0 123.566 3.292 0.008 -0.015 -0.219
C1B N1 #3 C1 3 10 3 0 123.566 3.292 0.009 -0.016 -0.219
C2 N1 #3 C1B 1 10 3 0 118.026 -1.574 0.022 0.002 -0.021
C1B N1 #3 C2 3 10 1 0 118.026 -1.574 0.009 -0.012 0.340
O1 C1 #4 N1 7 3 10 0 121.622 -5.530 0.012 -0.130 0.771
N1 C1 #4 O1 10 3 7 0 121.622 -5.530 0.008 -0.041 0.353
O1 C1 #4 N1A 7 3 10 0 121.981 -5.171 0.012 -0.122 0.771
N1A C1 #4 O1 10 3 7 0 121.981 -5.171 0.009 -0.041 0.353
N1 C1 #4 N1A 10 3 10 0 116.384 1.461 0.008 0.032 1.050
N1A C1 #4 N1 10 3 10 0 116.384 1.461 0.009 0.035 1.050
N1 C2 #5 C3 10 1 22 0 113.824 4.562 0.022 0.076 0.300
C3 C2 #5 N1 22 1 10 0 113.824 4.562 0.022 0.074 0.300
N1 C2 #5 H1 10 1 5 0 109.119 1.473 0.022 0.021 0.261
H1 C2 #5 N1 5 1 10 0 109.119 1.473 0.003 0.001 0.043
N1 C2 #5 H2 10 1 5 0 110.249 2.603 0.022 0.038 0.261
H2 C2 #5 N1 5 1 10 0 110.249 2.603 0.003 0.001 0.043
C3 C2 #5 H1 22 1 5 0 108.453 -1.927 0.022 -0.028 0.267
H1 C2 #5 C3 5 1 22 0 108.453 -1.927 0.003 -0.001 0.055
C3 C2 #5 H2 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267
H2 C2 #5 C3 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055
H1 C2 #5 H2 5 1 5 0 106.264 -2.572 0.003 -0.003 0.115
H2 C2 #5 H1 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115
O2 C3 #6 C2 6 22 1 0 116.797 3.252 0.001 0.002 0.300
C2 C3 #6 O2 1 22 6 0 116.797 3.252 0.022 0.053 0.300
O2 C3 #6 C4 6 22 22 5 58.337 -2.374 0.001 -0.001 0.300
C4 C3 #6 O2 22 22 6 5 58.337 -2.374 0.011 -0.019 0.300
O2 C3 #6 H3 6 22 5 0 118.115 0.279 0.001 0.000 0.300
H3 C3 #6 O2 5 22 6 0 118.115 0.279 0.001 0.000 0.100
C2 C3 #6 C4 1 22 22 0 123.230 4.984 0.022 0.054 0.199
C4 C3 #6 C2 22 22 1 0 123.230 4.984 0.011 0.005 0.039
C2 C3 #6 H3 1 22 5 0 112.310 0.522 0.022 0.002 0.067
H3 C3 #6 C2 5 22 1 0 112.310 0.522 0.001 0.000 0.174
C4 C3 #6 H3 22 22 5 0 117.863 -0.012 0.011 0.000 0.108
H3 C3 #6 C4 5 22 22 0 117.863 -0.012 0.001 0.000 0.181
O2 C4 #7 C3 6 22 22 5 58.190 -2.521 0.003 -0.006 0.300
C3 C4 #7 O2 22 22 6 5 58.190 -2.521 0.011 -0.020 0.300
O2 C4 #7 H4 6 22 5 0 117.304 -0.532 0.003 -0.001 0.300
H4 C4 #7 O2 5 22 6 0 117.304 -0.532 0.001 0.000 0.100
O2 C4 #7 H5 6 22 5 0 117.784 -0.052 0.003 0.000 0.300
H5 C4 #7 O2 5 22 6 0 117.784 -0.052 0.000 0.000 0.100
C3 C4 #7 H4 22 22 5 0 118.324 0.449 0.011 0.001 0.108
H4 C4 #7 C3 5 22 22 0 118.324 0.449 0.001 0.000 0.181
C3 C4 #7 H5 22 22 5 0 120.104 2.229 0.011 0.006 0.108
H5 C4 #7 C3 5 22 22 0 120.104 2.229 0.000 0.000 0.181
H4 C4 #7 H5 5 22 5 0 114.016 -0.922 0.001 -0.001 0.254
H5 C4 #7 H4 5 22 5 0 114.016 -0.922 0.000 0.000 0.254
C1 N1A #13 C1A 3 10 3 0 123.565 3.291 0.009 -0.016 -0.219
C1A N1A #13 C1 3 10 3 0 123.565 3.291 0.008 -0.015 -0.219
C1 N1A #13 C2A 3 10 1 0 118.021 -1.579 0.009 -0.012 0.340
C2A N1A #13 C1 1 10 3 0 118.021 -1.579 0.022 0.002 -0.021
C1A N1A #13 C2A 3 10 1 0 118.410 -1.190 0.008 -0.008 0.340
C2A N1A #13 C1A 1 10 3 0 118.410 -1.190 0.022 0.001 -0.021
N1 C1B #14 O1B 10 3 7 0 121.978 -5.174 0.009 -0.041 0.353
O1B C1B #14 N1 7 3 10 0 121.978 -5.174 0.012 -0.122 0.771
N1 C1B #14 N1B 10 3 10 0 116.388 1.465 0.009 0.035 1.050
N1B C1B #14 N1 10 3 10 0 116.388 1.465 0.008 0.032 1.050
O1B C1B #14 N1B 7 3 10 0 121.621 -5.531 0.012 -0.131 0.771
N1B C1B #14 O1B 10 3 7 0 121.621 -5.531 0.008 -0.041 0.353
N1A C1A #15 N1B 10 3 10 0 116.392 1.469 0.008 0.032 1.050
N1B C1A #15 N1A 10 3 10 0 116.392 1.469 0.009 0.035 1.050
N1A C1A #15 O1A 10 3 7 0 121.619 -5.533 0.008 -0.040 0.353
O1A C1A #15 N1A 7 3 10 0 121.619 -5.533 0.012 -0.131 0.771
N1B C1A #15 O1A 10 3 7 0 121.976 -5.176 0.009 -0.041 0.353
O1A C1A #15 N1B 7 3 10 0 121.976 -5.176 0.012 -0.123 0.771
N1A C2A #16 C3A 10 1 22 0 113.823 4.561 0.022 0.076 0.300
C3A C2A #16 N1A 22 1 10 0 113.823 4.561 0.022 0.074 0.300
N1A C2A #16 H1A 10 1 5 0 109.126 1.480 0.022 0.021 0.261
H1A C2A #16 N1A 5 1 10 0 109.126 1.480 0.003 0.001 0.043
N1A C2A #16 H2A 10 1 5 0 110.246 2.600 0.022 0.038 0.261
H2A C2A #16 N1A 5 1 10 0 110.246 2.600 0.003 0.001 0.043
C3A C2A #16 H1A 22 1 5 0 108.453 -1.927 0.022 -0.028 0.267
H1A C2A #16 C3A 5 1 22 0 108.453 -1.927 0.003 -0.001 0.055
C3A C2A #16 H2A 22 1 5 0 108.642 -1.738 0.022 -0.025 0.267
H2A C2A #16 C3A 5 1 22 0 108.642 -1.738 0.003 -0.001 0.055
H1A C2A #16 H2A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
H2A C2A #16 H1A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
C1B N1B #18 C1A 3 10 3 0 123.560 3.286 0.008 -0.015 -0.219
C1A N1B #18 C1B 3 10 3 0 123.560 3.286 0.009 -0.016 -0.219
C1B N1B #18 C2B 3 10 1 0 118.406 -1.194 0.008 -0.008 0.340
C2B N1B #18 C1B 1 10 3 0 118.406 -1.194 0.022 0.001 -0.021
C1A N1B #18 C2B 3 10 1 0 118.030 -1.570 0.009 -0.012 0.340
C2B N1B #18 C1A 1 10 3 0 118.030 -1.570 0.022 0.002 -0.021
C2A C3A #20 O2A 1 22 6 0 116.796 3.251 0.022 0.053 0.300
O2A C3A #20 C2A 6 22 1 0 116.796 3.251 0.001 0.002 0.300
C2A C3A #20 C4A 1 22 22 0 123.229 4.983 0.022 0.054 0.199
C4A C3A #20 C2A 22 22 1 0 123.229 4.983 0.011 0.005 0.039
C2A C3A #20 H3A 1 22 5 0 112.310 0.522 0.022 0.002 0.067
H3A C3A #20 C2A 5 22 1 0 112.310 0.522 0.001 0.000 0.174
O2A C3A #20 C4A 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300
C4A C3A #20 O2A 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300
O2A C3A #20 H3A 6 22 5 0 118.117 0.281 0.001 0.000 0.300
H3A C3A #20 O2A 5 22 6 0 118.117 0.281 0.001 0.000 0.100
C4A C3A #20 H3A 22 22 5 0 117.864 -0.011 0.011 0.000 0.108
H3A C3A #20 C4A 5 22 22 0 117.864 -0.011 0.001 0.000 0.181
N1B C2B #23 C3B 10 1 22 0 113.825 4.563 0.022 0.076 0.300
C3B C2B #23 N1B 22 1 10 0 113.825 4.563 0.022 0.074 0.300
N1B C2B #23 H1B 10 1 5 0 109.119 1.473 0.022 0.021 0.261
H1B C2B #23 N1B 5 1 10 0 109.119 1.473 0.003 0.001 0.043
N1B C2B #23 H2B 10 1 5 0 110.245 2.599 0.022 0.038 0.261
H2B C2B #23 N1B 5 1 10 0 110.245 2.599 0.003 0.001 0.043
C3B C2B #23 H1B 22 1 5 0 108.454 -1.926 0.022 -0.028 0.267
H1B C2B #23 C3B 5 1 22 0 108.454 -1.926 0.003 -0.001 0.055
C3B C2B #23 H2B 22 1 5 0 108.645 -1.735 0.022 -0.025 0.267
H2B C2B #23 C3B 5 1 22 0 108.645 -1.735 0.003 -0.001 0.055
H1B C2B #23 H2B 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115
H2B C2B #23 H1B 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115
C3A O2A #24 C4A 22 6 22 5 63.478 4.798 0.001 0.003 0.300
C4A O2A #24 C3A 22 6 22 5 63.478 4.798 0.003 0.011 0.300
C3A C4A #25 O2A 22 22 6 5 58.189 -2.522 0.011 -0.020 0.300
O2A C4A #25 C3A 6 22 22 5 58.189 -2.522 0.003 -0.006 0.300
C3A C4A #25 H4A 22 22 5 0 118.320 0.445 0.011 0.001 0.108
H4A C4A #25 C3A 5 22 22 0 118.320 0.445 0.001 0.000 0.181
C3A C4A #25 H5A 22 22 5 0 120.103 2.228 0.011 0.006 0.108
H5A C4A #25 C3A 5 22 22 0 120.103 2.228 0.000 0.000 0.181
O2A C4A #25 H4A 6 22 5 0 117.304 -0.532 0.003 -0.001 0.300
H4A C4A #25 O2A 5 22 6 0 117.304 -0.532 0.001 0.000 0.100
O2A C4A #25 H5A 6 22 5 0 117.788 -0.048 0.003 0.000 0.300
H5A C4A #25 O2A 5 22 6 0 117.788 -0.048 0.000 0.000 0.100
H4A C4A #25 H5A 5 22 5 0 114.017 -0.921 0.001 -0.001 0.254
H5A C4A #25 H4A 5 22 5 0 114.017 -0.921 0.000 0.000 0.254
C2B C3B #27 O2B 1 22 6 0 116.796 3.251 0.022 0.053 0.300
O2B C3B #27 C2B 6 22 1 0 116.796 3.251 0.001 0.002 0.300
C2B C3B #27 C4B 1 22 22 0 123.227 4.981 0.022 0.054 0.199
C4B C3B #27 C2B 22 22 1 0 123.227 4.981 0.011 0.005 0.039
C2B C3B #27 H3B 1 22 5 0 112.312 0.524 0.022 0.002 0.067
H3B C3B #27 C2B 5 22 1 0 112.312 0.524 0.001 0.000 0.174
O2B C3B #27 C4B 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300
C4B C3B #27 O2B 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300
O2B C3B #27 H3B 6 22 5 0 118.113 0.277 0.001 0.000 0.300
H3B C3B #27 O2B 5 22 6 0 118.113 0.277 0.001 0.000 0.100
C4B C3B #27 H3B 22 22 5 0 117.866 -0.009 0.011 0.000 0.108
H3B C3B #27 C4B 5 22 22 0 117.866 -0.009 0.001 0.000 0.181
C3B O2B #32 C4B 22 6 22 5 63.476 4.796 0.001 0.003 0.300
C4B O2B #32 C3B 22 6 22 5 63.476 4.796 0.003 0.011 0.300
C3B C4B #33 O2B 22 22 6 5 58.191 -2.520 0.011 -0.020 0.300
O2B C4B #33 C3B 6 22 22 5 58.191 -2.520 0.003 -0.006 0.300
C3B C4B #33 H4B 22 22 5 0 118.318 0.443 0.011 0.001 0.108
H4B C4B #33 C3B 5 22 22 0 118.318 0.443 0.001 0.000 0.181
C3B C4B #33 H5B 22 22 5 0 120.107 2.232 0.011 0.006 0.108
H5B C4B #33 C3B 5 22 22 0 120.107 2.232 0.000 0.000 0.181
O2B C4B #33 H4B 6 22 5 0 117.302 -0.534 0.003 -0.001 0.300
H4B C4B #33 O2B 5 22 6 0 117.302 -0.534 0.001 0.000 0.100
O2B C4B #33 H5B 6 22 5 0 117.792 -0.044 0.003 0.000 0.300
H5B C4B #33 O2B 5 22 6 0 117.792 -0.044 0.000 0.000 0.100
H4B C4B #33 H5B 5 22 5 0 114.014 -0.924 0.001 -0.001 0.254
H5B C4B #33 H4B 5 22 5 0 114.014 -0.924 0.000 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2253
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C1B #14 3 10 1 3 -0.585 0.000 -0.020
C1 N1 C1B C2 #5 3 10 3 1 0.618 0.000 -0.020
C2 N1 C1B C1 #4 1 10 3 3 -0.583 0.000 -0.020
O1 C1 N1 N1A #13 7 3 10 10 1.133 0.003 0.113
O1 C1 N1A N1 #3 7 3 10 10 -1.138 0.003 0.113
N1 C1 N1A O1 #1 10 3 10 7 1.077 0.003 0.113
C1 N1A C1A C2A #16 3 10 3 1 -0.612 0.000 -0.020
C1 N1A C2A C1A #15 3 10 1 3 0.577 0.000 -0.020
C1A N1A C2A C1 #4 3 10 1 3 -0.579 0.000 -0.020
N1 C1B O1B N1B #18 10 3 7 10 1.142 0.003 0.113
N1 C1B N1B O1B #17 10 3 10 7 -1.081 0.003 0.113
O1B C1B N1B N1 #3 7 3 10 10 1.137 0.003 0.113
N1A C1A N1B O1A #19 10 3 10 7 1.079 0.003 0.113
N1A C1A O1A N1B #18 10 3 7 10 -1.135 0.003 0.113
N1B C1A O1A N1A #13 10 3 7 10 1.139 0.003 0.113
C1B N1B C1A C2B #23 3 10 3 1 0.618 0.000 -0.020
C1B N1B C2B C1A #15 3 10 1 3 -0.586 0.000 -0.020
C1A N1B C2B C1B #14 3 10 1 3 0.584 0.000 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0265
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 N1 #3 C2 7 3 10 1 0 5.052 -0.414 -0.319 6.294 -0.147
O1 C1 #4 N1 #3 C1B 7 3 10 3 0 -175.651 -0.004 0.776 -0.585 -0.145
O1 C1 #4 N1A #13 C1A 7 3 10 3 0 175.643 -0.004 0.776 -0.585 -0.145
O1 C1 #4 N1A #13 C2A 7 3 10 1 0 -5.050 -0.414 -0.319 6.294 -0.147
O2 C3 #6 C2 #5 N1 6 22 1 10 0 21.234 0.170 0.000 0.000 0.236
O2 C3 #6 C2 #5 H1 6 22 1 5 0 -100.419 0.179 0.000 0.000 0.236
O2 C3 #6 C2 #5 H2 6 22 1 5 0 144.482 0.152 0.000 0.000 0.236
O2 C3 #6 C4 #7 H4 6 22 22 5 0 106.194 0.206 0.000 0.000 0.236
O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.929 0.205 0.000 0.000 0.236
O2 C4 #7 C3 #6 C2 6 22 22 1 0 103.249 0.193 0.000 0.000 0.236
O2 C4 #7 C3 #6 H3 6 22 22 5 0 -107.472 0.212 0.000 0.000 0.236
N1 C1 #4 N1A #13 C1A 10 3 10 3 0 -3.087 0.017 0.000 6.000 0.000
N1 C1 #4 N1A #13 C2A 10 3 10 1 0 176.220 0.026 0.000 6.000 0.000
N1 C2 #5 C3 #6 C4 10 1 22 22 0 -46.917 0.027 0.000 0.000 0.236
N1 C2 #5 C3 #6 H3 10 1 22 5 0 162.304 0.047 0.000 0.000 0.236
N1 C1B #14 N1B #18 C1A 10 3 10 3 0 3.081 0.017 0.000 6.000 0.000
N1 C1B #14 N1B #18 C2B 10 3 10 1 0 -176.216 0.026 0.000 6.000 0.000
C1 N1 #3 C2 #5 C3 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000
C1 N1 #3 C2 #5 H1 3 10 1 5 0 -145.537 0.265 -2.099 1.363 0.021
C1 N1 #3 C2 #5 H2 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021
C1 N1 #3 C1B #14 O1B 3 10 3 7 0 175.643 -0.004 0.776 -0.585 -0.145
C1 N1 #3 C1B #14 N1B 3 10 3 10 0 -3.083 0.017 0.000 6.000 0.000
C1 N1A #13 C1A #15 N1B 3 10 3 10 0 3.086 0.017 0.000 6.000 0.000
C1 N1A #13 C1A #15 O1A 3 10 3 7 0 -175.647 -0.004 0.776 -0.585 -0.145
C1 N1A #13 C2A #16 C3A 3 10 1 22 0 -86.164 0.400 0.000 0.000 1.000
C1 N1A #13 C2A #16 H1A 3 10 1 5 0 35.124 -1.449 -2.099 1.363 0.021
C1 N1A #13 C2A #16 H2A 3 10 1 5 0 151.472 0.193 -2.099 1.363 0.021
C2 N1 #3 C1 #4 N1A 1 10 3 10 0 -176.213 0.026 0.000 6.000 0.000
C2 N1 #3 C1B #14 O1B 1 10 3 7 0 -5.057 -0.414 -0.319 6.294 -0.147
C2 N1 #3 C1B #14 N1B 1 10 3 10 0 176.217 0.026 0.000 6.000 0.000
C2 C3 #6 O2 #2 C4 1 22 6 22 0 -114.193 0.212 0.000 0.000 0.217
C2 C3 #6 C4 #7 H4 1 22 22 5 0 -150.557 0.115 0.000 0.000 0.236
C2 C3 #6 C4 #7 H5 1 22 22 5 0 -2.680 0.235 0.000 0.000 0.236
C3 O2 #2 C4 #7 H4 22 6 22 5 0 -107.946 0.196 0.000 0.000 0.217
C3 O2 #2 C4 #7 H5 22 6 22 5 0 109.896 0.202 0.000 0.000 0.217
C3 C2 #5 N1 #3 C1B 22 1 10 3 0 -86.157 0.400 0.000 0.000 1.000
C4 O2 #2 C3 #6 H3 22 6 22 5 0 107.040 0.193 0.000 0.000 0.217
C4 C3 #6 C2 #5 H1 22 22 1 5 0 -168.570 0.021 0.000 0.000 0.236
C4 C3 #6 C2 #5 H2 22 22 1 5 0 76.331 0.041 0.000 0.000 0.236
H1 C2 #5 N1 #3 C1B 5 1 10 3 0 35.126 -1.449 -2.099 1.363 0.021
H1 C2 #5 C3 #6 H3 5 1 22 5 0 40.651 0.056 0.000 0.000 0.236
H2 C2 #5 N1 #3 C1B 5 1 10 3 0 151.474 0.193 -2.099 1.363 0.021
H2 C2 #5 C3 #6 H3 5 1 22 5 0 -74.448 0.032 0.000 0.000 0.236
H3 C3 #6 C4 #7 H4 5 22 22 5 0 -1.278 0.236 0.000 0.000 0.236
H3 C3 #6 C4 #7 H5 5 22 22 5 0 146.599 0.139 0.000 0.000 0.236
N1A C1 #4 N1 #3 C1B 10 3 10 3 0 3.084 0.017 0.000 6.000 0.000
N1A C1A #15 N1B #18 C1B 10 3 10 3 0 -3.084 0.017 0.000 6.000 0.000
N1A C1A #15 N1B #18 C2B 10 3 10 1 0 176.216 0.026 0.000 6.000 0.000
N1A C2A #16 C3A #20 O2A 10 1 22 6 0 21.237 0.170 0.000 0.000 0.236
N1A C2A #16 C3A #20 C4A 10 1 22 22 0 -46.910 0.027 0.000 0.000 0.236
N1A C2A #16 C3A #20 H3A 10 1 22 5 0 162.307 0.047 0.000 0.000 0.236
C1B N1B #18 C1A #15 O1A 3 10 3 7 0 175.644 -0.004 0.776 -0.585 -0.145
C1B N1B #18 C2B #23 C3B 3 10 1 22 0 93.179 0.583 0.000 0.000 1.000
C1B N1B #18 C2B #23 H1B 3 10 1 5 0 -145.535 0.265 -2.099 1.363 0.021
C1B N1B #18 C2B #23 H2B 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021
C1A N1A #13 C2A #16 C3A 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000
C1A N1A #13 C2A #16 H1A 3 10 1 5 0 -145.532 0.265 -2.099 1.363 0.021
C1A N1A #13 C2A #16 H2A 3 10 1 5 0 -29.184 -1.631 -2.099 1.363 0.021
C1A N1B #18 C1B #14 O1B 3 10 3 7 0 -175.649 -0.004 0.776 -0.585 -0.145
C1A N1B #18 C2B #23 C3B 3 10 1 22 0 -86.158 0.400 0.000 0.000 1.000
C1A N1B #18 C2B #23 H1B 3 10 1 5 0 35.129 -1.449 -2.099 1.363 0.021
C1A N1B #18 C2B #23 H2B 3 10 1 5 0 151.474 0.193 -2.099 1.363 0.021
C2A N1A #13 C1A #15 N1B 1 10 3 10 0 -176.218 0.026 0.000 6.000 0.000
C2A N1A #13 C1A #15 O1A 1 10 3 7 0 5.049 -0.414 -0.319 6.294 -0.147
C2A C3A #20 O2A #24 C4A 1 22 6 22 0 -114.191 0.212 0.000 0.000 0.217
C2A C3A #20 C4A #25 O2A 1 22 22 6 0 103.247 0.193 0.000 0.000 0.236
C2A C3A #20 C4A #25 H4A 1 22 22 5 0 -150.558 0.115 0.000 0.000 0.236
C2A C3A #20 C4A #25 H5A 1 22 22 5 0 -2.687 0.235 0.000 0.000 0.236
O1B C1B #14 N1B #18 C2B 7 3 10 1 0 5.054 -0.414 -0.319 6.294 -0.147
N1B C2B #23 C3B #27 O2B 10 1 22 6 0 21.234 0.170 0.000 0.000 0.236
N1B C2B #23 C3B #27 C4B 10 1 22 22 0 -46.912 0.027 0.000 0.000 0.236
N1B C2B #23 C3B #27 H3B 10 1 22 5 0 162.302 0.047 0.000 0.000 0.236
O1A C1A #15 N1B #18 C2B 7 3 10 1 0 -5.056 -0.414 -0.319 6.294 -0.147
C3A O2A #24 C4A #25 H4A 22 6 22 5 0 -107.941 0.196 0.000 0.000 0.217
C3A O2A #24 C4A #25 H5A 22 6 22 5 0 109.894 0.202 0.000 0.000 0.217
H1A C2A #16 C3A #20 O2A 5 1 22 6 0 -100.426 0.179 0.000 0.000 0.236
H1A C2A #16 C3A #20 C4A 5 1 22 22 0 -168.572 0.021 0.000 0.000 0.236
H1A C2A #16 C3A #20 H3A 5 1 22 5 0 40.645 0.056 0.000 0.000 0.236
H2A C2A #16 C3A #20 O2A 5 1 22 6 0 144.479 0.152 0.000 0.000 0.236
H2A C2A #16 C3A #20 C4A 5 1 22 22 0 76.332 0.041 0.000 0.000 0.236
H2A C2A #16 C3A #20 H3A 5 1 22 5 0 -74.450 0.032 0.000 0.000 0.236
C2B C3B #27 O2B #32 C4B 1 22 6 22 0 -114.189 0.212 0.000 0.000 0.217
C2B C3B #27 C4B #33 O2B 1 22 22 6 0 103.247 0.193 0.000 0.000 0.236
C2B C3B #27 C4B #33 H4B 1 22 22 5 0 -150.558 0.115 0.000 0.000 0.236
C2B C3B #27 C4B #33 H5B 1 22 22 5 0 -2.690 0.235 0.000 0.000 0.236
O2A C3A #20 C4A #25 H4A 6 22 22 5 0 106.195 0.206 0.000 0.000 0.236
O2A C3A #20 C4A #25 H5A 6 22 22 5 0 -105.934 0.205 0.000 0.000 0.236
O2A C4A #25 C3A #20 H3A 6 22 22 5 0 -107.471 0.212 0.000 0.000 0.236
C4A O2A #24 C3A #20 H3A 22 6 22 5 0 107.040 0.193 0.000 0.000 0.217
H3A C3A #20 C4A #25 H4A 5 22 22 5 0 -1.276 0.236 0.000 0.000 0.236
H3A C3A #20 C4A #25 H5A 5 22 22 5 0 146.595 0.139 0.000 0.000 0.236
C3B O2B #32 C4B #33 H4B 22 6 22 5 0 -107.940 0.196 0.000 0.000 0.217
C3B O2B #32 C4B #33 H5B 22 6 22 5 0 109.896 0.202 0.000 0.000 0.217
H1B C2B #23 C3B #27 O2B 5 1 22 6 0 -100.421 0.179 0.000 0.000 0.236
H1B C2B #23 C3B #27 C4B 5 1 22 22 0 -168.568 0.021 0.000 0.000 0.236
H1B C2B #23 C3B #27 H3B 5 1 22 5 0 40.646 0.056 0.000 0.000 0.236
H2B C2B #23 C3B #27 O2B 5 1 22 6 0 144.479 0.152 0.000 0.000 0.236
H2B C2B #23 C3B #27 C4B 5 1 22 22 0 76.332 0.041 0.000 0.000 0.236
H2B C2B #23 C3B #27 H3B 5 1 22 5 0 -74.454 0.032 0.000 0.000 0.236
O2B C3B #27 C4B #33 H4B 6 22 22 5 0 106.194 0.206 0.000 0.000 0.236
O2B C3B #27 C4B #33 H5B 6 22 22 5 0 -105.938 0.205 0.000 0.000 0.236
O2B C4B #33 C3B #27 H3B 6 22 22 5 0 -107.467 0.211 0.000 0.000 0.236
C4B O2B #32 C3B #27 H3B 22 6 22 5 0 107.044 0.193 0.000 0.000 0.217
H3B C3B #27 C4B #33 H4B 5 22 22 5 0 -1.272 0.236 0.000 0.000 0.236
H3B C3B #27 C4B #33 H5B 5 22 22 5 0 146.596 0.139 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 2.0412
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-198.154 30.757 77.191 -46.435 -226.167 -2.743
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
N1 #3 O2 #2 2.782 1.243 2.214 -0.970 10.937 3.742 0.071
C1 #4 O2 #2 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
C2 #5 O1 #1 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067
C3 #6 O1 #1 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
C3 #6 C1 #4 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C4 #7 O1 #1 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4 #7 N1 #3 3.098 0.546 1.207 -0.661 1.728 3.938 0.070
C4 #7 C1 #4 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
H1 #8 O2 #2 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
H1 #8 C1 #4 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H1 #8 C4 #7 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
H2 #9 O1 #1 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
H2 #9 O2 #2 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
H2 #9 C1 #4 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2 #9 C4 #7 3.040 0.066 0.241 -0.175 0.000 3.633 0.027
H3 #10 N1 #3 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3 #10 H1 #8 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3 #10 H2 #9 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H4 #11 C2 #5 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4 #11 H3 #10 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5 #12 O1 #1 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5 #12 N1 #3 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5 #12 C1 #4 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5 #12 C2 #5 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5 #12 H2 #9 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5 #12 H3 #10 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
N1A #13 C2 #5 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
N1A #13 C3 #6 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
N1A #13 C4 #7 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
N1A #13 H5 #12 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
C1B #14 O1 #1 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
C1B #14 O2 #2 3.116 0.250 0.737 -0.486 -21.420 3.799 0.067
C1B #14 C3 #6 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C1B #14 C4 #7 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C1B #14 H1 #8 2.562 0.894 1.417 -0.523 0.000 3.633 0.027
C1B #14 H2 #9 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
C1B #14 H5 #12 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
C1B #14 N1A #13 2.754 2.494 3.899 -1.404 -25.750 3.938 0.070
C1A #15 O1 #1 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
C1A #15 N1 #3 2.754 2.495 3.899 -1.404 -25.750 3.938 0.070
C1A #15 C2 #5 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
C2A #16 O1 #1 2.729 1.495 2.529 -1.033 -20.182 3.747 0.067
C2A #16 N1 #3 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
C2A #16 C1B #14 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
O1B #17 O2 #2 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O1B #17 C1 #4 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
O1B #17 C2 #5 2.729 1.495 2.529 -1.033 -20.181 3.747 0.067
O1B #17 C3 #6 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066
O1B #17 C4 #7 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
O1B #17 H1 #8 2.397 0.784 1.334 -0.551 0.000 3.280 0.036
O1B #17 N1A #13 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
O1B #17 C1A #15 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
N1B #18 O1 #1 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
N1B #18 O2 #2 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
N1B #18 C1 #4 2.754 2.494 3.897 -1.404 -25.749 3.938 0.070
N1B #18 C2 #5 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
N1B #18 C3 #6 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
N1B #18 C2A #16 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
O1A #19 N1 #3 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
O1A #19 C1 #4 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
O1A #19 C1B #14 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
O1A #19 C2A #16 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067
C3A #20 O1 #1 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066
C3A #20 N1 #3 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
C3A #20 C1 #4 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C3A #20 C1A #15 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C3A #20 N1B #18 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
C3A #20 O1A #19 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
H1A #21 O1 #1 2.397 0.783 1.334 -0.551 0.000 3.280 0.036
H1A #21 C1 #4 2.562 0.894 1.417 -0.523 0.000 3.633 0.027
H1A #21 C1A #15 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H2A #22 C1 #4 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
H2A #22 C1A #15 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2A #22 O1A #19 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
C2B #23 N1 #3 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
C2B #23 C1 #4 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
C2B #23 N1A #13 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
C2B #23 O1B #17 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067
C2B #23 O1A #19 2.729 1.495 2.528 -1.033 -20.181 3.747 0.067
O2A #24 O1 #1 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O2A #24 N1 #3 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
O2A #24 C1 #4 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067
O2A #24 C4 #7 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
O2A #24 H5 #12 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
O2A #24 N1A #13 2.782 1.243 2.214 -0.971 10.937 3.742 0.071
O2A #24 C1A #15 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
O2A #24 O1A #19 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
O2A #24 H1A #21 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
O2A #24 H2A #22 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
C4A #25 O1 #1 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
C4A #25 C1 #4 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C4A #25 N1A #13 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4A #25 C1A #15 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
C4A #25 N1B #18 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
C4A #25 O1A #19 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4A #25 H1A #21 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
C4A #25 H2A #22 3.040 0.066 0.240 -0.175 0.000 3.633 0.027
H3A #26 N1A #13 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3A #26 H1A #21 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3A #26 H2A #22 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
C3B #27 N1 #3 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
C3B #27 N1A #13 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
C3B #27 C1B #14 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C3B #27 C1A #15 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C3B #27 O1B #17 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
C3B #27 O1A #19 3.370 -0.005 0.270 -0.276 2.601 3.776 0.066
H1B #28 C1B #14 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H1B #28 C1A #15 2.562 0.894 1.417 -0.523 0.000 3.633 0.027
H1B #28 O1A #19 2.397 0.783 1.334 -0.551 0.000 3.280 0.036
H2B #29 C1B #14 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2B #29 C1A #15 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
H2B #29 O1B #17 2.368 0.904 1.499 -0.595 0.000 3.280 0.036
H4A #30 C2A #16 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4A #30 H3A #26 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5A #31 C1 #4 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
H5A #31 N1A #13 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5A #31 C1A #15 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5A #31 C2A #16 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5A #31 N1B #18 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
H5A #31 O1A #19 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5A #31 H2A #22 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5A #31 H3A #26 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
O2B #32 N1A #13 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
O2B #32 C1B #14 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
O2B #32 C1A #15 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067
O2B #32 O1B #17 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
O2B #32 N1B #18 2.782 1.243 2.214 -0.971 10.937 3.742 0.071
O2B #32 O1A #19 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O2B #32 C4A #25 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
O2B #32 H1B #28 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
O2B #32 H2B #29 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
O2B #32 H5A #31 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
C4B #33 O2 #2 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
C4B #33 N1 #3 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
C4B #33 C1B #14 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
C4B #33 C1A #15 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C4B #33 O1B #17 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4B #33 N1B #18 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4B #33 O1A #19 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
C4B #33 H1B #28 3.524 -0.027 0.040 -0.067 0.000 3.633 0.027
C4B #33 H2B #29 3.040 0.066 0.241 -0.175 0.000 3.633 0.027
H3B #34 N1B #18 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3B #34 H1B #28 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3B #34 H2B #29 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H4B #35 C2B #23 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4B #35 H3B #34 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5B #36 O2 #2 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
H5B #36 N1 #3 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
H5B #36 C1B #14 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5B #36 C1A #15 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
H5B #36 O1B #17 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5B #36 N1B #18 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5B #36 C2B #23 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5B #36 H2B #29 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5B #36 H3B #34 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIVLAU02
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 6
PI PAIR ON O OR S 9
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20
C5 #5 20 O1 #6 6 C6 #7 1 C7 #8 1
O2 #9 6 C8 #10 3 O3 #11 7 O4 #12 6
C9 #13 1 C10 #14 3 O5 #15 7 O6 #16 6
C11 #17 1 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 5 H14 #31 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R
C5 #5 CR4R O1 #6 OR C6 #7 CR C7 #8 CR
O2 #9 OR C8 #10 COO O3 #11 O=CO O4 #12 OC=O
C9 #13 CR C10 #14 COO O5 #15 O=CO O6 #16 OC=O
C11 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HC H14 #31 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.053 C3 #3 0.000 C4 #4 0.053
C5 #5 0.516 O1 #6 -0.538 C6 #7 0.280 C7 #8 0.280
O2 #9 -0.538 C8 #10 0.667 O3 #11 -0.570 O4 #12 -0.430
C9 #13 0.280 C10 #14 0.667 O5 #15 -0.570 O6 #16 -0.430
C11 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 O1 #6 0.000 C6 #7 0.000 C7 #8 0.000
O2 #9 0.000 C8 #10 0.000 O3 #11 0.000 O4 #12 0.000
C9 #13 0.000 C10 #14 0.000 O5 #15 0.000 O6 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 16.12615
Bond Stretching 4.87302
Angle Bending 42.71775
Out-of-Plane Bending 0.05450
Stretch-Bend -4.32454
Bond Torsion
Rotatable Bonds 0.12502
Ring Bonds 4.26552
Total Torsion 4.39054
Nonbonded
vdW Repulsion 49.18702
vdW Attraction -29.17475
Net vdW 20.01227
Electrostatic -51.59739
RMS gradient = 1.54E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 20 20 0 1.583 1.526 0.057 0.772 3.663
C1 #1 C4 #4 20 20 0 1.583 1.526 0.057 0.759 3.663
C1 #1 C5 #5 20 20 0 1.571 1.526 0.045 0.489 3.663
C1 #1 H1 #18 20 5 0 1.079 1.093 -0.014 0.069 4.852
C2 #2 C3 #3 20 20 0 1.583 1.526 0.057 0.760 3.663
C2 #2 C8 #10 20 3 0 1.540 1.530 0.010 0.025 3.298
C2 #2 H2 #19 20 5 0 1.102 1.093 0.009 0.026 4.852
C3 #3 C4 #4 20 20 0 1.583 1.526 0.057 0.772 3.663
C3 #3 C5 #5 20 20 0 1.571 1.526 0.045 0.488 3.663
C3 #3 H3 #20 20 5 0 1.079 1.093 -0.014 0.069 4.852
C4 #4 C10 #14 20 3 0 1.540 1.530 0.010 0.025 3.298
C4 #4 H4 #21 20 5 0 1.102 1.093 0.009 0.026 4.852
C5 #5 O1 #6 20 6 0 1.445 1.433 0.012 0.060 5.623
C5 #5 O2 #9 20 6 0 1.445 1.433 0.012 0.061 5.623
O1 #6 C6 #7 6 1 0 1.432 1.418 0.014 0.068 5.047
C6 #7 C7 #8 1 1 0 1.516 1.508 0.008 0.021 4.258
C6 #7 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #7 H6 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #8 O2 #9 1 6 0 1.432 1.418 0.014 0.067 5.047
C7 #8 H7 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #8 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #10 O3 #11 3 7 0 1.230 1.222 0.008 0.062 12.950
C8 #10 O4 #12 3 6 0 1.367 1.355 0.012 0.060 5.801
O4 #12 C9 #13 6 1 0 1.428 1.418 0.010 0.033 5.047
C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #13 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #14 O5 #15 3 7 0 1.230 1.222 0.008 0.062 12.950
C10 #14 O6 #16 3 6 0 1.367 1.355 0.012 0.060 5.801
O6 #16 C11 #17 6 1 0 1.428 1.418 0.010 0.033 5.047
C11 #17 H12 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #17 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 4.8730
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 20 20 20 4 84.135 90.294 -6.159 0.997 1.149
C2 C1 #1 C5 20 20 20 4 86.563 90.294 -3.731 0.360 1.149
C2 C1 #1 H1 20 20 5 0 127.635 113.940 13.695 2.097 0.564
C4 C1 #1 C5 20 20 20 4 86.582 90.294 -3.712 0.356 1.149
C4 C1 #1 H1 20 20 5 0 127.544 113.940 13.604 2.071 0.564
C5 C1 #1 H1 20 20 5 0 129.364 113.940 15.424 2.625 0.564
C1 C2 #2 C3 20 20 20 4 76.168 90.294 -14.126 5.522 1.149
C1 C2 #2 C8 20 20 3 0 121.803 118.273 3.530 0.226 0.849
C1 C2 #2 H2 20 20 5 0 114.334 113.940 0.394 0.002 0.564
C3 C2 #2 C8 20 20 3 0 120.540 118.273 2.267 0.094 0.849
C3 C2 #2 H2 20 20 5 0 114.176 113.940 0.236 0.001 0.564
C8 C2 #2 H2 3 20 5 0 107.415 112.989 -5.574 0.441 0.624
C2 C3 #3 C4 20 20 20 4 84.135 90.294 -6.159 0.997 1.149
C2 C3 #3 C5 20 20 20 4 86.581 90.294 -3.713 0.356 1.149
C2 C3 #3 H3 20 20 5 0 127.543 113.940 13.603 2.070 0.564
C4 C3 #3 C5 20 20 20 4 86.565 90.294 -3.729 0.359 1.149
C4 C3 #3 H3 20 20 5 0 127.634 113.940 13.694 2.097 0.564
C5 C3 #3 H3 20 20 5 0 129.365 113.940 15.425 2.625 0.564
C1 C4 #4 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149
C1 C4 #4 C10 20 20 3 0 120.538 118.273 2.265 0.094 0.849
C1 C4 #4 H4 20 20 5 0 114.176 113.940 0.236 0.001 0.564
C3 C4 #4 C10 20 20 3 0 121.801 118.273 3.528 0.226 0.849
C3 C4 #4 H4 20 20 5 0 114.338 113.940 0.398 0.002 0.564
C10 C4 #4 H4 3 20 5 0 107.415 112.989 -5.574 0.442 0.624
C1 C5 #5 C3 20 20 20 4 76.857 90.294 -13.437 4.975 1.149
C1 C5 #5 O1 20 20 6 0 117.596 116.117 1.479 0.053 1.109
C1 C5 #5 O2 20 20 6 0 118.023 116.117 1.906 0.087 1.109
C3 C5 #5 O1 20 20 6 0 118.026 116.117 1.909 0.087 1.109
C3 C5 #5 O2 20 20 6 0 117.596 116.117 1.479 0.053 1.109
O1 C5 #5 O2 6 20 6 0 106.897 114.408 -7.511 1.878 1.443
C5 O1 #6 C6 20 6 1 0 107.433 112.833 -5.400 0.873 1.316
O1 C6 #7 C7 6 1 1 0 103.181 108.133 -4.952 0.552 0.992
O1 C6 #7 H5 6 1 5 0 107.953 108.577 -0.624 0.007 0.781
O1 C6 #7 H6 6 1 5 0 110.899 108.577 2.322 0.091 0.781
C7 C6 #7 H5 1 1 5 0 111.603 110.549 1.054 0.015 0.636
C7 C6 #7 H6 1 1 5 0 113.010 110.549 2.461 0.083 0.636
H5 C6 #7 H6 5 1 5 0 109.920 108.836 1.084 0.013 0.516
C6 C7 #8 O2 1 1 6 0 103.181 108.133 -4.952 0.552 0.992
C6 C7 #8 H7 1 1 5 0 113.011 110.549 2.462 0.083 0.636
C6 C7 #8 H8 1 1 5 0 111.604 110.549 1.055 0.015 0.636
O2 C7 #8 H7 6 1 5 0 110.897 108.577 2.320 0.091 0.781
O2 C7 #8 H8 6 1 5 0 107.953 108.577 -0.624 0.007 0.781
H7 C7 #8 H8 5 1 5 0 109.920 108.836 1.084 0.013 0.516
C5 O2 #9 C7 20 6 1 0 107.433 112.833 -5.400 0.873 1.316
C2 C8 #10 O3 20 3 7 0 124.800 129.492 -4.692 0.355 0.713
C2 C8 #10 O4 20 3 6 0 111.553 113.581 -2.028 0.108 1.182
O3 C8 #10 O4 7 3 6 0 123.617 124.425 -0.808 0.017 1.155
C8 O4 #12 C9 3 6 1 0 114.089 108.055 6.034 0.706 0.923
O4 C9 #13 H9 6 1 5 0 110.593 108.577 2.016 0.069 0.781
O4 C9 #13 H10 6 1 5 0 108.025 108.577 -0.552 0.005 0.781
O4 C9 #13 H11 6 1 5 0 110.454 108.577 1.877 0.060 0.781
H9 C9 #13 H10 5 1 5 0 108.387 108.836 -0.449 0.002 0.516
H9 C9 #13 H11 5 1 5 0 110.850 108.836 2.014 0.045 0.516
H10 C9 #13 H11 5 1 5 0 108.436 108.836 -0.400 0.002 0.516
C4 C10 #14 O5 20 3 7 0 124.801 129.492 -4.691 0.355 0.713
C4 C10 #14 O6 20 3 6 0 111.549 113.581 -2.032 0.108 1.182
O5 C10 #14 O6 7 3 6 0 123.620 124.425 -0.805 0.017 1.155
C10 O6 #16 C11 3 6 1 0 114.086 108.055 6.031 0.705 0.923
O6 C11 #17 H12 6 1 5 0 108.027 108.577 -0.550 0.005 0.781
O6 C11 #17 H13 6 1 5 0 110.460 108.577 1.883 0.060 0.781
O6 C11 #17 H14 6 1 5 0 110.593 108.577 2.016 0.069 0.781
H12 C11 #17 H13 5 1 5 0 108.437 108.836 -0.399 0.002 0.516
H12 C11 #17 H14 5 1 5 0 108.383 108.836 -0.453 0.002 0.516
H13 C11 #17 H14 5 1 5 0 110.846 108.836 2.010 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 42.7178
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 20 20 20 4 84.135 -6.159 0.057 -0.251 0.283
C4 C1 #1 C2 20 20 20 4 84.135 -6.159 0.057 -0.249 0.283
C2 C1 #1 C5 20 20 20 4 86.563 -3.731 0.057 -0.152 0.283
C5 C1 #1 C2 20 20 20 4 86.563 -3.731 0.045 -0.119 0.283
C2 C1 #1 H1 20 20 5 0 127.635 13.695 0.057 0.156 0.079
H1 C1 #1 C2 5 20 20 0 127.635 13.695 -0.014 -0.048 0.101
C4 C1 #1 C5 20 20 20 4 86.582 -3.712 0.057 -0.150 0.283
C5 C1 #1 C4 20 20 20 4 86.582 -3.712 0.045 -0.119 0.283
C4 C1 #1 H1 20 20 5 0 127.544 13.604 0.057 0.153 0.079
H1 C1 #1 C4 5 20 20 0 127.544 13.604 -0.014 -0.048 0.101
C5 C1 #1 H1 20 20 5 0 129.364 15.424 0.045 0.138 0.079
H1 C1 #1 C5 5 20 20 0 129.364 15.424 -0.014 -0.054 0.101
C1 C2 #2 C3 20 20 20 4 76.168 -14.126 0.057 -0.575 0.283
C3 C2 #2 C1 20 20 20 4 76.168 -14.126 0.057 -0.570 0.283
C1 C2 #2 C8 20 20 3 0 121.803 3.530 0.057 0.152 0.300
C8 C2 #2 C1 3 20 20 0 121.803 3.530 0.010 0.028 0.300
C1 C2 #2 H2 20 20 5 0 114.334 0.394 0.057 0.004 0.079
H2 C2 #2 C1 5 20 20 0 114.334 0.394 0.009 0.001 0.101
C3 C2 #2 C8 20 20 3 0 120.540 2.267 0.057 0.097 0.300
C8 C2 #2 C3 3 20 20 0 120.540 2.267 0.010 0.018 0.300
C3 C2 #2 H2 20 20 5 0 114.176 0.236 0.057 0.003 0.079
H2 C2 #2 C3 5 20 20 0 114.176 0.236 0.009 0.001 0.101
C8 C2 #2 H2 3 20 5 0 107.415 -5.574 0.010 0.007 -0.049
H2 C2 #2 C8 5 20 3 0 107.415 -5.574 0.009 -0.021 0.171
C2 C3 #3 C4 20 20 20 4 84.135 -6.159 0.057 -0.249 0.283
C4 C3 #3 C2 20 20 20 4 84.135 -6.159 0.057 -0.251 0.283
C2 C3 #3 C5 20 20 20 4 86.581 -3.713 0.057 -0.150 0.283
C5 C3 #3 C2 20 20 20 4 86.581 -3.713 0.045 -0.119 0.283
C2 C3 #3 H3 20 20 5 0 127.543 13.603 0.057 0.153 0.079
H3 C3 #3 C2 5 20 20 0 127.543 13.603 -0.014 -0.048 0.101
C4 C3 #3 C5 20 20 20 4 86.565 -3.729 0.057 -0.152 0.283
C5 C3 #3 C4 20 20 20 4 86.565 -3.729 0.045 -0.119 0.283
C4 C3 #3 H3 20 20 5 0 127.634 13.694 0.057 0.156 0.079
H3 C3 #3 C4 5 20 20 0 127.634 13.694 -0.014 -0.048 0.101
C5 C3 #3 H3 20 20 5 0 129.365 15.425 0.045 0.138 0.079
H3 C3 #3 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101
C1 C4 #4 C3 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283
C3 C4 #4 C1 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283
C1 C4 #4 C10 20 20 3 0 120.538 2.265 0.057 0.097 0.300
C10 C4 #4 C1 3 20 20 0 120.538 2.265 0.010 0.018 0.300
C1 C4 #4 H4 20 20 5 0 114.176 0.236 0.057 0.003 0.079
H4 C4 #4 C1 5 20 20 0 114.176 0.236 0.009 0.001 0.101
C3 C4 #4 C10 20 20 3 0 121.801 3.528 0.057 0.152 0.300
C10 C4 #4 C3 3 20 20 0 121.801 3.528 0.010 0.028 0.300
C3 C4 #4 H4 20 20 5 0 114.338 0.398 0.057 0.005 0.079
H4 C4 #4 C3 5 20 20 0 114.338 0.398 0.009 0.001 0.101
C10 C4 #4 H4 3 20 5 0 107.415 -5.574 0.010 0.007 -0.049
H4 C4 #4 C10 5 20 3 0 107.415 -5.574 0.009 -0.021 0.171
C1 C5 #5 C3 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283
C3 C5 #5 C1 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283
C1 C5 #5 O1 20 20 6 0 117.596 1.479 0.045 0.050 0.300
O1 C5 #5 C1 6 20 20 0 117.596 1.479 0.012 0.014 0.300
C1 C5 #5 O2 20 20 6 0 118.023 1.906 0.045 0.065 0.300
O2 C5 #5 C1 6 20 20 0 118.023 1.906 0.012 0.018 0.300
C3 C5 #5 O1 20 20 6 0 118.026 1.909 0.045 0.065 0.300
O1 C5 #5 C3 6 20 20 0 118.026 1.909 0.012 0.018 0.300
C3 C5 #5 O2 20 20 6 0 117.596 1.479 0.045 0.050 0.300
O2 C5 #5 C3 6 20 20 0 117.596 1.479 0.012 0.014 0.300
O1 C5 #5 O2 6 20 6 0 106.897 -7.511 0.012 -0.070 0.300
O2 C5 #5 O1 6 20 6 0 106.897 -7.511 0.012 -0.070 0.300
C5 O1 #6 C6 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300
C6 O1 #6 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300
O1 C6 #7 C7 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417
C7 C6 #7 O1 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173
O1 C6 #7 H5 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436
H5 C6 #7 O1 5 1 6 0 107.953 -0.624 0.002 0.000 0.013
O1 C6 #7 H6 6 1 5 0 110.899 2.322 0.014 0.035 0.436
H6 C6 #7 O1 5 1 6 0 110.899 2.322 0.000 0.000 0.013
C7 C6 #7 H5 1 1 5 0 111.603 1.054 0.008 0.005 0.227
H5 C6 #7 C7 5 1 1 0 111.603 1.054 0.002 0.000 0.070
C7 C6 #7 H6 1 1 5 0 113.010 2.461 0.008 0.012 0.227
H6 C6 #7 C7 5 1 1 0 113.010 2.461 0.000 0.000 0.070
H5 C6 #7 H6 5 1 5 0 109.920 1.084 0.002 0.000 0.115
H6 C6 #7 H5 5 1 5 0 109.920 1.084 0.000 0.000 0.115
C6 C7 #8 O2 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173
O2 C7 #8 C6 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417
C6 C7 #8 H7 1 1 5 0 113.011 2.462 0.008 0.012 0.227
H7 C7 #8 C6 5 1 1 0 113.011 2.462 -0.001 0.000 0.070
C6 C7 #8 H8 1 1 5 0 111.604 1.055 0.008 0.005 0.227
H8 C7 #8 C6 5 1 1 0 111.604 1.055 0.002 0.000 0.070
O2 C7 #8 H7 6 1 5 0 110.897 2.320 0.014 0.035 0.436
H7 C7 #8 O2 5 1 6 0 110.897 2.320 -0.001 0.000 0.013
O2 C7 #8 H8 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436
H8 C7 #8 O2 5 1 6 0 107.953 -0.624 0.002 0.000 0.013
H7 C7 #8 H8 5 1 5 0 109.920 1.084 -0.001 0.000 0.115
H8 C7 #8 H7 5 1 5 0 109.920 1.084 0.002 0.001 0.115
C5 O2 #9 C7 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300
C7 O2 #9 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300
C2 C8 #10 O3 20 3 7 0 124.800 -4.692 0.010 0.022 -0.181
O3 C8 #10 C2 7 3 20 0 124.800 -4.692 0.008 -0.084 0.865
C2 C8 #10 O4 20 3 6 0 111.553 -2.028 0.010 -0.016 0.300
O4 C8 #10 C2 6 3 20 0 111.553 -2.028 0.012 -0.019 0.300
O3 C8 #10 O4 7 3 6 0 123.617 -0.808 0.008 -0.010 0.578
O4 C8 #10 O3 6 3 7 0 123.617 -0.808 0.012 -0.012 0.494
C8 O4 #12 C9 3 6 1 0 114.089 6.034 0.012 0.046 0.252
C9 O4 #12 C8 1 6 3 0 114.089 6.034 0.010 -0.022 -0.153
O4 C9 #13 H9 6 1 5 0 110.593 2.016 0.010 0.021 0.436
H9 C9 #13 O4 5 1 6 0 110.593 2.016 0.002 0.000 0.013
O4 C9 #13 H10 6 1 5 0 108.025 -0.552 0.010 -0.006 0.436
H10 C9 #13 O4 5 1 6 0 108.025 -0.552 0.001 0.000 0.013
O4 C9 #13 H11 6 1 5 0 110.454 1.877 0.010 0.020 0.436
H11 C9 #13 O4 5 1 6 0 110.454 1.877 0.001 0.000 0.013
H9 C9 #13 H10 5 1 5 0 108.387 -0.449 0.002 0.000 0.115
H10 C9 #13 H9 5 1 5 0 108.387 -0.449 0.001 0.000 0.115
H9 C9 #13 H11 5 1 5 0 110.850 2.014 0.002 0.001 0.115
H11 C9 #13 H9 5 1 5 0 110.850 2.014 0.001 0.001 0.115
H10 C9 #13 H11 5 1 5 0 108.436 -0.400 0.001 0.000 0.115
H11 C9 #13 H10 5 1 5 0 108.436 -0.400 0.001 0.000 0.115
C4 C10 #14 O5 20 3 7 0 124.801 -4.691 0.010 0.022 -0.181
O5 C10 #14 C4 7 3 20 0 124.801 -4.691 0.008 -0.084 0.865
C4 C10 #14 O6 20 3 6 0 111.549 -2.032 0.010 -0.016 0.300
O6 C10 #14 C4 6 3 20 0 111.549 -2.032 0.012 -0.019 0.300
O5 C10 #14 O6 7 3 6 0 123.620 -0.805 0.008 -0.010 0.578
O6 C10 #14 O5 6 3 7 0 123.620 -0.805 0.012 -0.012 0.494
C10 O6 #16 C11 3 6 1 0 114.086 6.031 0.012 0.046 0.252
C11 O6 #16 C10 1 6 3 0 114.086 6.031 0.010 -0.022 -0.153
O6 C11 #17 H12 6 1 5 0 108.027 -0.550 0.010 -0.006 0.436
H12 C11 #17 O6 5 1 6 0 108.027 -0.550 0.000 0.000 0.013
O6 C11 #17 H13 6 1 5 0 110.460 1.883 0.010 0.020 0.436
H13 C11 #17 O6 5 1 6 0 110.460 1.883 0.001 0.000 0.013
O6 C11 #17 H14 6 1 5 0 110.593 2.016 0.010 0.021 0.436
H14 C11 #17 O6 5 1 6 0 110.593 2.016 0.002 0.000 0.013
H12 C11 #17 H13 5 1 5 0 108.437 -0.399 0.000 0.000 0.115
H13 C11 #17 H12 5 1 5 0 108.437 -0.399 0.001 0.000 0.115
H12 C11 #17 H14 5 1 5 0 108.383 -0.453 0.000 0.000 0.115
H14 C11 #17 H12 5 1 5 0 108.383 -0.453 0.002 0.000 0.115
H13 C11 #17 H14 5 1 5 0 110.846 2.010 0.001 0.001 0.115
H14 C11 #17 H13 5 1 5 0 110.846 2.010 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -4.3245
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C8 O3 O4 #12 20 3 7 6 1.789 0.010 0.141
C2 C8 O4 O3 #11 20 3 6 7 -1.579 0.008 0.141
O3 C8 O4 C2 #2 7 3 6 20 1.764 0.010 0.141
C4 C10 O5 O6 #16 20 3 7 6 1.791 0.010 0.141
C4 C10 O6 O5 #15 20 3 6 7 -1.581 0.008 0.141
O5 C10 O6 C4 #4 7 3 6 20 1.766 0.010 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0545
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 20 20 20 20 4 -44.977 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 C5 20 20 20 20 4 41.917 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 H3 20 20 20 5 0 -179.020 0.000 -0.057 0.000 0.307
C1 C2 #2 C8 #10 O3 20 20 3 7 0 -141.205 0.000 0.000 0.000 0.000
C1 C2 #2 C8 #10 O4 20 20 3 6 0 40.719 -0.070 0.000 0.000 -0.300
C1 C4 #4 C3 #3 C2 20 20 20 20 4 44.995 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 H3 20 20 20 5 0 178.966 0.000 -0.057 0.000 0.307
C1 C4 #4 C10 #14 O5 20 20 3 7 0 -48.956 0.000 0.000 0.000 0.000
C1 C4 #4 C10 #14 O6 20 20 3 6 0 132.969 -0.267 0.000 0.000 -0.300
C1 C5 #5 C3 #3 C2 20 20 20 20 4 -42.169 0.000 0.000 0.000 0.000
C1 C5 #5 C3 #3 C4 20 20 20 20 4 42.151 0.000 0.000 0.000 0.000
C1 C5 #5 C3 #3 H3 20 20 20 5 0 -179.948 0.000 -0.057 0.000 0.307
C1 C5 #5 O1 #6 C6 20 20 6 1 0 -146.890 0.232 0.000 0.000 0.400
C1 C5 #5 O2 #9 C7 20 20 6 1 0 123.823 0.396 0.000 0.000 0.400
C2 C1 #1 C4 #4 C3 20 20 20 20 4 -44.977 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 C10 20 20 20 3 0 -163.981 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 H4 20 20 20 5 0 65.799 -0.033 -0.057 0.000 0.307
C2 C1 #1 C5 #5 C3 20 20 20 20 4 42.153 0.000 0.000 0.000 0.000
C2 C1 #1 C5 #5 O1 20 20 20 6 0 -72.832 0.022 0.000 0.000 0.200
C2 C1 #1 C5 #5 O2 20 20 20 6 0 156.647 0.066 0.000 0.000 0.200
C2 C3 #3 C4 #4 C10 20 20 20 3 0 162.579 0.000 0.000 0.000 0.000
C2 C3 #3 C4 #4 H4 20 20 20 5 0 -65.587 -0.034 -0.057 0.000 0.307
C2 C3 #3 C5 #5 O1 20 20 20 6 0 72.325 0.020 0.000 0.000 0.200
C2 C3 #3 C5 #5 O2 20 20 20 6 0 -157.152 0.063 0.000 0.000 0.200
C2 C8 #10 O4 #12 C9 20 3 6 1 0 -178.421 0.004 0.000 5.500 0.000
C3 C2 #2 C1 #1 C4 20 20 20 20 4 44.995 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 H1 20 20 20 5 0 178.968 0.000 -0.057 0.000 0.307
C3 C2 #2 C8 #10 O3 20 20 3 7 0 -48.956 0.000 0.000 0.000 0.000
C3 C2 #2 C8 #10 O4 20 20 3 6 0 132.968 -0.267 0.000 0.000 -0.300
C3 C4 #4 C1 #1 C5 20 20 20 20 4 41.914 0.000 0.000 0.000 0.000
C3 C4 #4 C1 #1 H1 20 20 20 5 0 -179.023 0.000 -0.057 0.000 0.307
C3 C4 #4 C10 #14 O5 20 20 3 7 0 -141.203 0.000 0.000 0.000 0.000
C3 C4 #4 C10 #14 O6 20 20 3 6 0 40.722 -0.070 0.000 0.000 -0.300
C3 C5 #5 C1 #1 C4 20 20 20 20 4 -42.167 0.000 0.000 0.000 0.000
C3 C5 #5 C1 #1 H1 20 20 20 5 0 -179.948 0.000 -0.057 0.000 0.307
C3 C5 #5 O1 #6 C6 20 20 6 1 0 123.823 0.396 0.000 0.000 0.400
C3 C5 #5 O2 #9 C7 20 20 6 1 0 -146.891 0.232 0.000 0.000 0.400
C4 C1 #1 C2 #2 C8 20 20 20 3 0 162.582 0.000 0.000 0.000 0.000
C4 C1 #1 C2 #2 H2 20 20 20 5 0 -65.587 -0.034 -0.057 0.000 0.307
C4 C1 #1 C5 #5 O1 20 20 20 6 0 -157.153 0.063 0.000 0.000 0.200
C4 C1 #1 C5 #5 O2 20 20 20 6 0 72.327 0.020 0.000 0.000 0.200
C4 C3 #3 C2 #2 C8 20 20 20 3 0 -163.982 0.000 0.000 0.000 0.000
C4 C3 #3 C2 #2 H2 20 20 20 5 0 65.795 -0.033 -0.057 0.000 0.307
C4 C3 #3 C5 #5 O1 20 20 20 6 0 156.646 0.066 0.000 0.000 0.200
C4 C3 #3 C5 #5 O2 20 20 20 6 0 -72.831 0.022 0.000 0.000 0.200
C4 C10 #14 O6 #16 C11 20 3 6 1 0 -178.424 0.004 0.000 5.500 0.000
C5 C1 #1 C2 #2 C8 20 20 20 3 0 75.670 0.000 0.000 0.000 0.000
C5 C1 #1 C2 #2 H2 20 20 20 5 0 -152.498 0.130 -0.057 0.000 0.307
C5 C1 #1 C4 #4 C10 20 20 20 3 0 -77.090 0.000 0.000 0.000 0.000
C5 C1 #1 C4 #4 H4 20 20 20 5 0 152.689 0.129 -0.057 0.000 0.307
C5 C3 #3 C2 #2 C8 20 20 20 3 0 -77.089 0.000 0.000 0.000 0.000
C5 C3 #3 C2 #2 H2 20 20 20 5 0 152.688 0.129 -0.057 0.000 0.307
C5 C3 #3 C4 #4 C10 20 20 20 3 0 75.669 0.000 0.000 0.000 0.000
C5 C3 #3 C4 #4 H4 20 20 20 5 0 -152.498 0.130 -0.057 0.000 0.307
C5 O1 #6 C6 #7 C7 20 6 1 1 5 28.189 0.174 0.000 -0.200 0.400
C5 O1 #6 C6 #7 H5 20 6 1 5 0 -90.064 0.100 0.000 0.000 0.200
C5 O1 #6 C6 #7 H6 20 6 1 5 0 149.466 0.103 0.000 0.000 0.200
C5 O2 #9 C7 #8 C6 20 6 1 1 5 28.188 0.174 0.000 -0.200 0.400
C5 O2 #9 C7 #8 H7 20 6 1 5 0 149.465 0.103 0.000 0.000 0.200
C5 O2 #9 C7 #8 H8 20 6 1 5 0 -90.067 0.100 0.000 0.000 0.200
O1 C5 #5 C1 #1 H1 6 20 20 5 0 65.067 -0.001 0.000 0.000 -0.080
O1 C5 #5 C3 #3 H3 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080
O1 C5 #5 O2 #9 C7 6 20 6 1 5 -11.421 0.198 0.000 0.000 0.217
O1 C6 #7 C7 #8 O2 6 1 1 6 5 -34.577 0.574 0.313 -1.035 1.631
O1 C6 #7 C7 #8 H7 6 1 1 5 0 -154.410 0.275 -0.654 1.072 0.279
O1 C6 #7 C7 #8 H8 6 1 1 5 0 81.096 0.746 -0.654 1.072 0.279
C6 O1 #6 C5 #5 O2 1 6 20 6 5 -11.423 0.198 0.000 0.000 0.217
O2 C5 #5 C1 #1 H1 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080
O2 C5 #5 C3 #3 H3 6 20 20 5 0 65.069 -0.001 0.000 0.000 -0.080
O2 C7 #8 C6 #7 H5 6 1 1 5 0 81.096 0.745 -0.654 1.072 0.279
O2 C7 #8 C6 #7 H6 6 1 1 5 0 -154.412 0.275 -0.654 1.072 0.279
C8 C2 #2 C1 #1 H1 3 20 20 5 0 -63.445 0.001 0.000 0.000 0.083
C8 C2 #2 C3 #3 H3 3 20 20 5 0 61.974 0.000 0.000 0.000 0.083
C8 O4 #12 C9 #13 H9 3 6 1 5 0 59.548 0.431 0.572 0.000 -0.304
C8 O4 #12 C9 #13 H10 3 6 1 5 0 178.014 -0.001 0.572 0.000 -0.304
C8 O4 #12 C9 #13 H11 3 6 1 5 0 -63.541 0.411 0.572 0.000 -0.304
O3 C8 #10 C2 #2 H2 7 3 20 5 0 84.155 -0.046 0.000 0.000 -0.131
O3 C8 #10 O4 #12 C9 7 3 6 1 0 3.476 -0.220 0.682 7.184 -0.935
O4 C8 #10 C2 #2 H2 6 3 20 5 0 -93.922 -0.181 0.000 0.000 -0.300
C10 C4 #4 C1 #1 H1 3 20 20 5 0 61.973 0.000 0.000 0.000 0.083
C10 C4 #4 C3 #3 H3 3 20 20 5 0 -63.450 0.001 0.000 0.000 0.083
C10 O6 #16 C11 #17 H12 3 6 1 5 0 178.011 -0.001 0.572 0.000 -0.304
C10 O6 #16 C11 #17 H13 3 6 1 5 0 -63.538 0.411 0.572 0.000 -0.304
C10 O6 #16 C11 #17 H14 3 6 1 5 0 59.549 0.431 0.572 0.000 -0.304
O5 C10 #14 C4 #4 H4 7 3 20 5 0 84.152 -0.046 0.000 0.000 -0.131
O5 C10 #14 O6 #16 C11 7 3 6 1 0 3.474 -0.220 0.682 7.184 -0.935
O6 C10 #14 C4 #4 H4 6 3 20 5 0 -93.922 -0.181 0.000 0.000 -0.300
H1 C1 #1 C2 #2 H2 5 20 20 5 0 68.386 0.020 0.000 0.000 0.424
H1 C1 #1 C4 #4 H4 5 20 20 5 0 -68.248 0.019 0.000 0.000 0.424
H2 C2 #2 C3 #3 H3 5 20 20 5 0 -68.249 0.019 0.000 0.000 0.424
H3 C3 #3 C4 #4 H4 5 20 20 5 0 68.384 0.020 0.000 0.000 0.424
H5 C6 #7 C7 #8 H7 5 1 1 5 0 -38.738 -0.202 0.284 -1.386 0.314
H5 C6 #7 C7 #8 H8 5 1 1 5 0 -163.231 -0.053 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 1 1 5 0 85.755 -1.104 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H8 5 1 1 5 0 -38.739 -0.202 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.3905
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-31.460 20.012 49.187 -29.175 -51.597 0.125
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #6 C2 #2 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068
O1 #6 C4 #4 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068
C6 #7 C1 #1 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068
C6 #7 C2 #2 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068
C6 #7 C3 #3 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068
C6 #7 C4 #4 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068
C7 #8 C1 #1 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068
C7 #8 C2 #2 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068
C7 #8 C3 #3 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068
C7 #8 C4 #4 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068
O2 #9 C2 #2 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068
O2 #9 C4 #4 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068
C8 #10 C4 #4 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068
C8 #10 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068
C8 #10 O1 #6 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067
C8 #10 C6 #7 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068
C8 #10 O2 #9 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067
O3 #11 C1 #1 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067
O3 #11 C3 #3 3.218 0.074 0.432 -0.358 0.000 3.747 0.067
O3 #11 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067
O3 #11 O1 #6 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076
O4 #12 C1 #1 3.018 0.399 0.975 -0.576 0.000 3.771 0.068
O4 #12 C3 #3 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068
O4 #12 C4 #4 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068
O4 #12 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068
O4 #12 O1 #6 3.027 0.116 0.552 -0.436 24.960 3.558 0.076
O4 #12 C6 #7 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068
C9 #13 C1 #1 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068
C9 #13 C2 #2 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068
C9 #13 O1 #6 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068
C9 #13 O3 #11 2.647 2.131 3.389 -1.257 -14.740 3.747 0.067
C10 #14 C2 #2 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068
C10 #14 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068
C10 #14 O1 #6 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067
C10 #14 C7 #8 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068
C10 #14 O2 #9 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067
O5 #15 C1 #1 3.218 0.074 0.432 -0.358 0.000 3.747 0.067
O5 #15 C3 #3 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067
O5 #15 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067
O5 #15 O2 #9 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076
O6 #16 C1 #1 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068
O6 #16 C2 #2 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068
O6 #16 C3 #3 3.018 0.400 0.976 -0.576 0.000 3.771 0.068
O6 #16 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068
O6 #16 C7 #8 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068
O6 #16 O2 #9 3.027 0.116 0.552 -0.436 24.960 3.558 0.076
C11 #17 C3 #3 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068
C11 #17 C4 #4 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068
C11 #17 O2 #9 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068
C11 #17 O5 #15 2.647 2.131 3.389 -1.257 -14.741 3.747 0.067
H1 #18 C3 #3 3.032 0.056 0.228 -0.171 0.000 3.599 0.028
H1 #18 O1 #6 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035
H1 #18 O2 #9 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035
H1 #18 C8 #10 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027
H1 #18 O4 #12 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035
H1 #18 C10 #14 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027
H1 #18 O5 #15 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036
H2 #19 C4 #4 2.387 1.719 2.510 -0.791 0.000 3.599 0.028
H2 #19 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028
H2 #19 O3 #11 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036
H2 #19 O4 #12 2.921 0.011 0.175 -0.164 0.000 3.325 0.035
H2 #19 C10 #14 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027
H2 #19 H1 #18 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H3 #20 C1 #1 3.032 0.056 0.228 -0.171 0.000 3.599 0.028
H3 #20 O1 #6 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035
H3 #20 O2 #9 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035
H3 #20 C8 #10 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027
H3 #20 O3 #11 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036
H3 #20 C10 #14 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027
H3 #20 O6 #16 3.117 -0.028 0.079 -0.107 0.000 3.325 0.035
H3 #20 H2 #19 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022
H4 #21 C2 #2 2.387 1.719 2.510 -0.791 0.000 3.599 0.028
H4 #21 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028
H4 #21 C8 #10 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027
H4 #21 O5 #15 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036
H4 #21 O6 #16 2.921 0.011 0.175 -0.164 0.000 3.325 0.035
H4 #21 H1 #18 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022
H4 #21 H2 #19 2.114 0.635 1.023 -0.388 0.000 2.970 0.022
H4 #21 H3 #20 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H5 #22 C3 #3 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028
H5 #22 C5 #5 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H5 #22 O2 #9 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H6 #23 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028
H6 #23 O2 #9 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035
H7 #24 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028
H7 #24 O1 #6 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035
H7 #24 H5 #22 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H7 #24 H6 #23 2.737 -0.013 0.060 -0.073 0.000 2.970 0.022
H8 #25 C1 #1 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028
H8 #25 C5 #5 2.800 0.261 0.547 -0.286 0.000 3.599 0.028
H8 #25 O1 #6 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H8 #25 H5 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #25 H6 #23 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H9 #26 O1 #6 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035
H9 #26 C8 #10 2.633 0.657 1.097 -0.440 0.000 3.633 0.027
H9 #26 O3 #11 2.638 0.196 0.493 -0.297 0.000 3.280 0.036
H10 #27 C8 #10 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027
H11 #28 C8 #10 2.660 0.580 0.992 -0.412 0.000 3.633 0.027
H11 #28 O3 #11 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H12 #29 C10 #14 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027
H13 #30 C10 #14 2.660 0.580 0.992 -0.412 0.000 3.633 0.027
H13 #30 O5 #15 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H14 #31 O2 #9 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035
H14 #31 C10 #14 2.633 0.657 1.097 -0.440 0.000 3.633 0.027
H14 #31 O5 #15 2.638 0.196 0.493 -0.297 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIXWAH
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 4
SUBRING 1 has 4 PI electrons
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 7 O4 #4 6
C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 3 H1 #12 21
H11 #13 5 H12 #14 5 H2 #15 5 H31 #16 5
H32 #17 5 H4 #18 5 H51 #19 5 H52 #20 5
H6 #21 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OC=O O3 #3 O=CO O4 #4 OC=O
C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 COOO H1 #12 HOR
H11 #13 HC H12 #14 HC H2 #15 HC H31 #16 HC
H32 #17 HC H4 #18 HC H51 #19 HC H52 #20 HC
H6 #21 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.430 O3 #3 -0.570 O4 #4 -0.430
C1 #5 0.000 C2 #6 0.280 C3 #7 0.000 C4 #8 0.280
C5 #9 0.000 C6 #10 0.280 C7 #11 0.870 H1 #12 0.400
H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000
H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000
H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -15.95417
Bond Stretching 1.05274
Angle Bending 13.26799
Out-of-Plane Bending 0.04479
Stretch-Bend 0.19683
Bond Torsion
Rotatable Bonds 0.42604
Ring Bonds 0.32597
Total Torsion 0.75201
Nonbonded
vdW Repulsion 35.42904
vdW Attraction -21.65724
Net vdW 13.77180
Electrostatic -45.04032
RMS gradient = 1.84E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C4 #8 6 1 0 1.423 1.418 0.005 0.009 5.047
O1 #1 H1 #12 6 21 0 0.973 0.972 0.001 0.001 7.794
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.110 5.047
O2 #2 C7 #11 6 3 0 1.366 1.355 0.011 0.045 5.801
O3 #3 C7 #11 7 3 0 1.224 1.222 0.002 0.004 12.950
O4 #4 C2 #6 6 1 0 1.436 1.418 0.018 0.110 5.047
O4 #4 C7 #11 6 3 0 1.364 1.355 0.009 0.030 5.801
C1 #5 C2 #6 1 1 0 1.508 1.508 0.000 0.000 4.258
C1 #5 C6 #10 1 1 0 1.508 1.508 0.000 0.000 4.258
C1 #5 H11 #13 1 5 0 1.097 1.093 0.004 0.005 4.766
C1 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #6 C3 #7 1 1 0 1.535 1.508 0.027 0.208 4.258
C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #7 C4 #8 1 1 0 1.531 1.508 0.023 0.157 4.258
C3 #7 H31 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #7 H32 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #8 C5 #9 1 1 0 1.531 1.508 0.023 0.152 4.258
C4 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #9 C6 #10 1 1 0 1.534 1.508 0.026 0.192 4.258
C5 #9 H51 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #9 H52 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #10 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.0527
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 O1 #1 H1 1 6 21 0 108.694 106.503 2.191 0.082 0.793
C6 O2 #2 C7 1 6 3 0 123.017 108.055 14.962 4.056 0.923
C2 O4 #4 C7 1 6 3 0 122.937 108.055 14.882 4.016 0.923
C2 C1 #5 C6 1 1 1 0 105.071 109.608 -4.537 0.396 0.851
C2 C1 #5 H11 1 1 5 0 109.715 110.549 -0.834 0.010 0.636
C2 C1 #5 H12 1 1 5 0 111.911 110.549 1.362 0.026 0.636
C6 C1 #5 H11 1 1 5 0 109.693 110.549 -0.856 0.010 0.636
C6 C1 #5 H12 1 1 5 0 111.882 110.549 1.333 0.025 0.636
H11 C1 #5 H12 5 1 5 0 108.523 108.836 -0.313 0.001 0.516
O4 C2 #6 C1 6 1 1 0 109.429 108.133 1.296 0.036 0.992
O4 C2 #6 C3 6 1 1 0 111.057 108.133 2.924 0.182 0.992
O4 C2 #6 H2 6 1 5 0 106.423 108.577 -2.154 0.081 0.781
C1 C2 #6 C3 1 1 1 0 112.007 109.608 2.399 0.106 0.851
C1 C2 #6 H2 1 1 5 0 109.135 110.549 -1.414 0.028 0.636
C3 C2 #6 H2 1 1 5 0 108.614 110.549 -1.935 0.053 0.636
C2 C3 #7 C4 1 1 1 0 113.455 109.608 3.847 0.269 0.851
C2 C3 #7 H31 1 1 5 0 109.035 110.549 -1.514 0.032 0.636
C2 C3 #7 H32 1 1 5 0 108.302 110.549 -2.247 0.071 0.636
C4 C3 #7 H31 1 1 5 0 109.309 110.549 -1.240 0.022 0.636
C4 C3 #7 H32 1 1 5 0 108.632 110.549 -1.917 0.052 0.636
H31 C3 #7 H32 5 1 5 0 107.964 108.836 -0.872 0.009 0.516
O1 C4 #8 C3 6 1 1 0 108.658 108.133 0.525 0.006 0.992
O1 C4 #8 C5 6 1 1 0 110.285 108.133 2.152 0.099 0.992
O1 C4 #8 H4 6 1 5 0 106.307 108.577 -2.270 0.090 0.781
C3 C4 #8 C5 1 1 1 0 112.575 109.608 2.967 0.161 0.851
C3 C4 #8 H4 1 1 5 0 109.181 110.549 -1.368 0.026 0.636
C5 C4 #8 H4 1 1 5 0 109.632 110.549 -0.917 0.012 0.636
C4 C5 #9 C6 1 1 1 0 113.166 109.608 3.558 0.230 0.851
C4 C5 #9 H51 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
C4 C5 #9 H52 1 1 5 0 108.703 110.549 -1.846 0.048 0.636
C6 C5 #9 H51 1 1 5 0 109.064 110.549 -1.485 0.031 0.636
C6 C5 #9 H52 1 1 5 0 108.401 110.549 -2.148 0.065 0.636
H51 C5 #9 H52 5 1 5 0 107.907 108.836 -0.929 0.010 0.516
O2 C6 #10 C1 6 1 1 0 109.895 108.133 1.762 0.067 0.992
O2 C6 #10 C5 6 1 1 0 110.380 108.133 2.247 0.108 0.992
O2 C6 #10 H6 6 1 5 0 106.531 108.577 -2.046 0.073 0.781
C1 C6 #10 C5 1 1 1 0 112.008 109.608 2.400 0.106 0.851
C1 C6 #10 H6 1 1 5 0 109.169 110.549 -1.380 0.027 0.636
C5 C6 #10 H6 1 1 5 0 108.691 110.549 -1.858 0.049 0.636
O2 C7 #11 O3 6 3 7 0 121.368 124.425 -3.057 0.242 1.155
O2 C7 #11 O4 6 3 6 0 116.789 109.094 7.695 2.061 1.678
O3 C7 #11 O4 7 3 6 0 121.790 124.425 -2.635 0.179 1.155
TOTAL ANGLE STRAIN ENERGY = 13.2680
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 O1 #1 H1 1 6 21 0 108.694 2.191 0.005 0.007 0.256
H1 O1 #1 C4 21 6 1 0 108.694 2.191 0.001 0.001 0.143
C6 O2 #2 C7 1 6 3 0 123.017 14.962 0.018 -0.102 -0.153
C7 O2 #2 C6 3 6 1 0 123.017 14.962 0.011 0.100 0.252
C2 O4 #4 C7 1 6 3 0 122.937 14.882 0.018 -0.101 -0.153
C7 O4 #4 C2 3 6 1 0 122.937 14.882 0.009 0.081 0.252
C2 C1 #5 C6 1 1 1 0 105.071 -4.537 0.000 -0.001 0.206
C6 C1 #5 C2 1 1 1 0 105.071 -4.537 0.000 -0.001 0.206
C2 C1 #5 H11 1 1 5 0 109.715 -0.834 0.000 0.000 0.227
H11 C1 #5 C2 5 1 1 0 109.715 -0.834 0.004 -0.001 0.070
C2 C1 #5 H12 1 1 5 0 111.911 1.362 0.000 0.000 0.227
H12 C1 #5 C2 5 1 1 0 111.911 1.362 0.002 0.000 0.070
C6 C1 #5 H11 1 1 5 0 109.693 -0.856 0.000 0.000 0.227
H11 C1 #5 C6 5 1 1 0 109.693 -0.856 0.004 -0.001 0.070
C6 C1 #5 H12 1 1 5 0 111.882 1.333 0.000 0.000 0.227
H12 C1 #5 C6 5 1 1 0 111.882 1.333 0.002 0.000 0.070
H11 C1 #5 H12 5 1 5 0 108.523 -0.313 0.004 0.000 0.115
H12 C1 #5 H11 5 1 5 0 108.523 -0.313 0.002 0.000 0.115
O4 C2 #6 C1 6 1 1 0 109.429 1.296 0.018 0.024 0.417
C1 C2 #6 O4 1 1 6 0 109.429 1.296 0.000 0.000 0.173
O4 C2 #6 C3 6 1 1 0 111.057 2.924 0.018 0.054 0.417
C3 C2 #6 O4 1 1 6 0 111.057 2.924 0.027 0.034 0.173
O4 C2 #6 H2 6 1 5 0 106.423 -2.154 0.018 -0.042 0.436
H2 C2 #6 O4 5 1 6 0 106.423 -2.154 0.003 0.000 0.013
C1 C2 #6 C3 1 1 1 0 112.007 2.399 0.000 0.000 0.206
C3 C2 #6 C1 1 1 1 0 112.007 2.399 0.027 0.033 0.206
C1 C2 #6 H2 1 1 5 0 109.135 -1.414 0.000 0.000 0.227
H2 C2 #6 C1 5 1 1 0 109.135 -1.414 0.003 -0.001 0.070
C3 C2 #6 H2 1 1 5 0 108.614 -1.935 0.027 -0.030 0.227
H2 C2 #6 C3 5 1 1 0 108.614 -1.935 0.003 -0.001 0.070
C2 C3 #7 C4 1 1 1 0 113.455 3.847 0.027 0.053 0.206
C4 C3 #7 C2 1 1 1 0 113.455 3.847 0.023 0.046 0.206
C2 C3 #7 H31 1 1 5 0 109.035 -1.514 0.027 -0.023 0.227
H31 C3 #7 C2 5 1 1 0 109.035 -1.514 0.004 -0.001 0.070
C2 C3 #7 H32 1 1 5 0 108.302 -2.247 0.027 -0.034 0.227
H32 C3 #7 C2 5 1 1 0 108.302 -2.247 0.004 -0.002 0.070
C4 C3 #7 H31 1 1 5 0 109.309 -1.240 0.023 -0.016 0.227
H31 C3 #7 C4 5 1 1 0 109.309 -1.240 0.004 -0.001 0.070
C4 C3 #7 H32 1 1 5 0 108.632 -1.917 0.023 -0.025 0.227
H32 C3 #7 C4 5 1 1 0 108.632 -1.917 0.004 -0.001 0.070
H31 C3 #7 H32 5 1 5 0 107.964 -0.872 0.004 -0.001 0.115
H32 C3 #7 H31 5 1 5 0 107.964 -0.872 0.004 -0.001 0.115
O1 C4 #8 C3 6 1 1 0 108.658 0.525 0.005 0.003 0.417
C3 C4 #8 O1 1 1 6 0 108.658 0.525 0.023 0.005 0.173
O1 C4 #8 C5 6 1 1 0 110.285 2.152 0.005 0.011 0.417
C5 C4 #8 O1 1 1 6 0 110.285 2.152 0.023 0.021 0.173
O1 C4 #8 H4 6 1 5 0 106.307 -2.270 0.005 -0.012 0.436
H4 C4 #8 O1 5 1 6 0 106.307 -2.270 0.003 0.000 0.013
C3 C4 #8 C5 1 1 1 0 112.575 2.967 0.023 0.036 0.206
C5 C4 #8 C3 1 1 1 0 112.575 2.967 0.023 0.035 0.206
C3 C4 #8 H4 1 1 5 0 109.181 -1.368 0.023 -0.018 0.227
H4 C4 #8 C3 5 1 1 0 109.181 -1.368 0.003 -0.001 0.070
C5 C4 #8 H4 1 1 5 0 109.632 -0.917 0.023 -0.012 0.227
H4 C4 #8 C5 5 1 1 0 109.632 -0.917 0.003 0.000 0.070
C4 C5 #9 C6 1 1 1 0 113.166 3.558 0.023 0.042 0.206
C6 C5 #9 C4 1 1 1 0 113.166 3.558 0.026 0.047 0.206
C4 C5 #9 H51 1 1 5 0 109.463 -1.086 0.023 -0.014 0.227
H51 C5 #9 C4 5 1 1 0 109.463 -1.086 0.003 -0.001 0.070
C4 C5 #9 H52 1 1 5 0 108.703 -1.846 0.023 -0.024 0.227
H52 C5 #9 C4 5 1 1 0 108.703 -1.846 0.004 -0.001 0.070
C6 C5 #9 H51 1 1 5 0 109.064 -1.485 0.026 -0.022 0.227
H51 C5 #9 C6 5 1 1 0 109.064 -1.485 0.003 -0.001 0.070
C6 C5 #9 H52 1 1 5 0 108.401 -2.148 0.026 -0.031 0.227
H52 C5 #9 C6 5 1 1 0 108.401 -2.148 0.004 -0.002 0.070
H51 C5 #9 H52 5 1 5 0 107.907 -0.929 0.003 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.907 -0.929 0.004 -0.001 0.115
O2 C6 #10 C1 6 1 1 0 109.895 1.762 0.018 0.033 0.417
C1 C6 #10 O2 1 1 6 0 109.895 1.762 0.000 0.000 0.173
O2 C6 #10 C5 6 1 1 0 110.380 2.247 0.018 0.042 0.417
C5 C6 #10 O2 1 1 6 0 110.380 2.247 0.026 0.025 0.173
O2 C6 #10 H6 6 1 5 0 106.531 -2.046 0.018 -0.040 0.436
H6 C6 #10 O2 5 1 6 0 106.531 -2.046 0.003 0.000 0.013
C1 C6 #10 C5 1 1 1 0 112.008 2.400 0.000 0.001 0.206
C5 C6 #10 C1 1 1 1 0 112.008 2.400 0.026 0.032 0.206
C1 C6 #10 H6 1 1 5 0 109.169 -1.380 0.000 0.000 0.227
H6 C6 #10 C1 5 1 1 0 109.169 -1.380 0.003 -0.001 0.070
C5 C6 #10 H6 1 1 5 0 108.691 -1.858 0.026 -0.027 0.227
H6 C6 #10 C5 5 1 1 0 108.691 -1.858 0.003 -0.001 0.070
O2 C7 #11 O3 6 3 7 0 121.368 -3.057 0.011 -0.040 0.494
O3 C7 #11 O2 7 3 6 0 121.368 -3.057 0.002 -0.010 0.578
O2 C7 #11 O4 6 3 6 0 116.789 7.695 0.011 0.061 0.300
O4 C7 #11 O2 6 3 6 0 116.789 7.695 0.009 0.050 0.300
O3 C7 #11 O4 7 3 6 0 121.790 -2.635 0.002 -0.008 0.578
O4 C7 #11 O3 6 3 7 0 121.790 -2.635 0.009 -0.028 0.494
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1968
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C7 O3 O4 #4 6 3 7 6 2.318 0.015 0.130
O2 C7 O4 O3 #3 6 3 6 7 -2.217 0.014 0.130
O3 C7 O4 O2 #2 7 3 6 6 2.329 0.015 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C4 #8 C3 #7 C2 6 1 1 1 0 -80.612 1.436 -0.688 1.757 0.477
O1 C4 #8 C3 #7 H31 6 1 1 5 0 41.307 -0.044 -0.654 1.072 0.279
O1 C4 #8 C3 #7 H32 6 1 1 5 0 158.889 0.194 -0.654 1.072 0.279
O1 C4 #8 C5 #9 C6 6 1 1 1 0 79.410 1.403 -0.688 1.757 0.477
O1 C4 #8 C5 #9 H51 6 1 1 5 0 -42.461 -0.025 -0.654 1.072 0.279
O1 C4 #8 C5 #9 H52 6 1 1 5 0 -160.102 0.174 -0.654 1.072 0.279
O2 C6 #10 C1 #5 C2 6 1 1 1 0 58.896 0.767 -0.688 1.757 0.477
O2 C6 #10 C1 #5 H11 6 1 1 5 0 -58.973 0.292 -0.654 1.072 0.279
O2 C6 #10 C1 #5 H12 6 1 1 5 0 -179.462 0.000 -0.654 1.072 0.279
O2 C6 #10 C5 #9 C4 6 1 1 1 0 -67.439 1.040 -0.688 1.757 0.477
O2 C6 #10 C5 #9 H51 6 1 1 5 0 54.655 0.203 -0.654 1.072 0.279
O2 C6 #10 C5 #9 H52 6 1 1 5 0 171.901 0.030 -0.654 1.072 0.279
O2 C7 #11 O4 #4 C2 6 3 6 1 0 -3.172 0.017 0.000 5.500 0.000
O3 C7 #11 O2 #2 C6 7 3 6 1 0 179.283 0.001 0.682 7.184 -0.935
O3 C7 #11 O4 #4 C2 7 3 6 1 0 179.437 0.001 0.682 7.184 -0.935
O4 C2 #6 C1 #5 C6 6 1 1 1 0 -59.904 0.799 -0.688 1.757 0.477
O4 C2 #6 C1 #5 H11 6 1 1 5 0 57.949 0.270 -0.654 1.072 0.279
O4 C2 #6 C1 #5 H12 6 1 1 5 0 178.472 0.001 -0.654 1.072 0.279
O4 C2 #6 C3 #7 C4 6 1 1 1 0 68.064 1.060 -0.688 1.757 0.477
O4 C2 #6 C3 #7 H31 6 1 1 5 0 -54.008 0.189 -0.654 1.072 0.279
O4 C2 #6 C3 #7 H32 6 1 1 5 0 -171.250 0.035 -0.654 1.072 0.279
O4 C7 #11 O2 #2 C6 6 3 6 1 0 1.880 0.006 0.000 5.500 0.000
C1 C2 #6 O4 #4 C7 1 1 6 3 0 34.079 -0.374 -0.547 0.000 0.320
C1 C2 #6 C3 #7 C4 1 1 1 1 0 -54.623 0.541 0.103 0.681 0.332
C1 C2 #6 C3 #7 H31 1 1 1 5 0 -176.695 0.000 0.639 -0.630 0.264
C1 C2 #6 C3 #7 H32 1 1 1 5 0 66.063 -0.071 0.639 -0.630 0.264
C1 C6 #10 O2 #2 C7 1 1 6 3 0 -31.731 -0.361 -0.547 0.000 0.320
C1 C6 #10 C5 #9 C4 1 1 1 1 0 55.361 0.547 0.103 0.681 0.332
C1 C6 #10 C5 #9 H51 1 1 1 5 0 177.456 0.000 0.639 -0.630 0.264
C1 C6 #10 C5 #9 H52 1 1 1 5 0 -65.298 -0.062 0.639 -0.630 0.264
C2 C1 #5 C6 #10 C5 1 1 1 1 0 -64.180 0.630 0.103 0.681 0.332
C2 C1 #5 C6 #10 H6 1 1 1 5 0 175.393 0.001 0.639 -0.630 0.264
C2 C3 #7 C4 #8 C5 1 1 1 1 0 41.845 0.462 0.103 0.681 0.332
C2 C3 #7 C4 #8 H4 1 1 1 5 0 163.842 0.008 0.639 -0.630 0.264
C3 C2 #6 O4 #4 C7 1 1 6 3 0 -90.085 -0.112 -0.547 0.000 0.320
C3 C2 #6 C1 #5 C6 1 1 1 1 0 63.703 0.625 0.103 0.681 0.332
C3 C2 #6 C1 #5 H11 1 1 1 5 0 -178.444 0.000 0.639 -0.630 0.264
C3 C2 #6 C1 #5 H12 1 1 1 5 0 -57.921 0.038 0.639 -0.630 0.264
C3 C4 #8 O1 #1 H1 1 1 6 21 0 -178.409 0.001 0.000 0.270 0.237
C3 C4 #8 C5 #9 C6 1 1 1 1 0 -42.126 0.464 0.103 0.681 0.332
C3 C4 #8 C5 #9 H51 1 1 1 5 0 -163.998 0.008 0.639 -0.630 0.264
C3 C4 #8 C5 #9 H52 1 1 1 5 0 78.362 -0.164 0.639 -0.630 0.264
C4 C3 #7 C2 #6 H2 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264
C4 C5 #9 C6 #10 H6 1 1 1 5 0 176.066 0.001 0.639 -0.630 0.264
C5 C4 #8 O1 #1 H1 1 1 6 21 0 57.757 0.194 0.000 0.270 0.237
C5 C4 #8 C3 #7 H31 1 1 1 5 0 163.764 0.008 0.639 -0.630 0.264
C5 C4 #8 C3 #7 H32 1 1 1 5 0 -78.654 -0.165 0.639 -0.630 0.264
C5 C6 #10 O2 #2 C7 1 1 6 3 0 92.296 -0.083 -0.547 0.000 0.320
C5 C6 #10 C1 #5 H11 1 1 1 5 0 177.952 0.000 0.639 -0.630 0.264
C5 C6 #10 C1 #5 H12 1 1 1 5 0 57.463 0.045 0.639 -0.630 0.264
C6 C1 #5 C2 #6 H2 1 1 1 5 0 -175.990 0.001 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H4 1 1 1 5 0 -163.867 0.008 0.639 -0.630 0.264
C7 O2 #2 C6 #10 H6 3 6 1 5 0 -149.873 -0.114 0.572 0.000 -0.304
C7 O4 #4 C2 #6 H2 3 6 1 5 0 151.876 -0.103 0.572 0.000 -0.304
H1 O1 #1 C4 #8 H4 21 6 1 5 0 -61.016 0.231 0.596 -0.276 0.346
H11 C1 #5 C2 #6 H2 5 1 1 5 0 -58.136 -0.782 0.284 -1.386 0.314
H11 C1 #5 C6 #10 H6 5 1 1 5 0 57.525 -0.767 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H2 5 1 1 5 0 62.387 -0.879 0.284 -1.386 0.314
H12 C1 #5 C6 #10 H6 5 1 1 5 0 -62.965 -0.891 0.284 -1.386 0.314
H2 C2 #6 C3 #7 H31 5 1 1 5 0 62.695 -0.886 0.284 -1.386 0.314
H2 C2 #6 C3 #7 H32 5 1 1 5 0 -54.548 -0.689 0.284 -1.386 0.314
H31 C3 #7 C4 #8 H4 5 1 1 5 0 -74.239 -1.062 0.284 -1.386 0.314
H32 C3 #7 C4 #8 H4 5 1 1 5 0 43.343 -0.352 0.284 -1.386 0.314
H4 C4 #8 C5 #9 H51 5 1 1 5 0 74.261 -1.062 0.284 -1.386 0.314
H4 C4 #8 C5 #9 H52 5 1 1 5 0 -43.379 -0.353 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H6 5 1 1 5 0 -61.839 -0.868 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H6 5 1 1 5 0 55.407 -0.712 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.7520
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.842 13.772 35.429 -21.657 -45.040 0.426
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.977 0.182 0.668 -0.486 32.074 3.558 0.076
O3 #3 O1 #1 3.560 -0.076 0.067 -0.143 35.650 3.526 0.076
O4 #4 O1 #1 2.993 0.159 0.628 -0.469 31.904 3.558 0.076
C1 #5 O1 #1 3.814 -0.067 0.059 -0.126 0.000 3.771 0.068
C1 #5 O3 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067
C2 #6 O1 #1 3.151 0.168 0.605 -0.437 -14.816 3.771 0.068
C2 #6 O2 #2 2.761 1.436 2.457 -1.021 -10.669 3.771 0.068
C2 #6 O3 #3 3.581 -0.061 0.118 -0.179 -10.948 3.747 0.067
C3 #7 O2 #2 3.438 -0.032 0.215 -0.248 0.000 3.771 0.068
C4 #8 O2 #2 3.047 0.337 0.879 -0.542 -9.681 3.771 0.068
C4 #8 O3 #3 4.283 -0.044 0.012 -0.055 -12.231 3.747 0.067
C4 #8 O4 #4 3.072 0.289 0.803 -0.514 -9.604 3.771 0.068
C4 #8 C1 #5 2.999 0.858 1.649 -0.791 0.000 3.938 0.068
C5 #9 O4 #4 3.459 -0.038 0.200 -0.239 0.000 3.771 0.068
C5 #9 C2 #6 2.910 1.278 2.238 -0.961 0.000 3.938 0.068
C6 #10 O1 #1 3.159 0.157 0.586 -0.429 -14.776 3.771 0.068
C6 #10 O3 #3 3.580 -0.061 0.119 -0.179 -10.951 3.747 0.067
C6 #10 O4 #4 2.763 1.423 2.439 -1.016 -10.661 3.771 0.068
C6 #10 C3 #7 2.905 1.304 2.275 -0.971 0.000 3.938 0.068
C7 #11 O1 #1 2.912 0.779 1.531 -0.753 -66.332 3.799 0.067
C7 #11 C1 #5 2.795 2.195 3.483 -1.288 0.000 3.961 0.068
C7 #11 C3 #7 3.288 0.196 0.650 -0.455 0.000 3.961 0.068
C7 #11 C4 #8 3.297 0.184 0.631 -0.447 24.171 3.961 0.068
C7 #11 C5 #9 3.298 0.183 0.629 -0.446 0.000 3.961 0.068
H1 #12 C3 #7 3.252 -0.033 0.036 -0.069 0.000 3.276 0.033
H1 #12 C5 #9 2.575 0.262 0.577 -0.315 0.000 3.276 0.033
H1 #12 C6 #10 3.497 -0.029 0.014 -0.043 10.485 3.276 0.033
H1 #12 C7 #11 3.459 -0.030 0.018 -0.048 32.928 3.299 0.033
H11 #13 O2 #2 2.656 0.216 0.519 -0.304 0.000 3.325 0.035
H11 #13 O4 #4 2.639 0.239 0.555 -0.316 0.000 3.325 0.035
H11 #13 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H11 #13 C5 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H11 #13 C7 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027
H12 #14 O2 #2 3.374 -0.035 0.029 -0.064 0.000 3.325 0.035
H12 #14 O4 #4 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035
H12 #14 C3 #7 2.781 0.290 0.589 -0.299 0.000 3.599 0.028
H12 #14 C4 #8 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H12 #14 C5 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H12 #14 C7 #11 3.867 -0.024 0.012 -0.036 0.000 3.633 0.027
H2 #15 C4 #8 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028
H2 #15 C6 #10 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H2 #15 C7 #11 3.274 -0.008 0.100 -0.108 0.000 3.633 0.027
H2 #15 H11 #13 2.453 0.070 0.219 -0.150 0.000 2.970 0.022
H2 #15 H12 #14 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H31 #16 O1 #1 2.512 0.498 0.932 -0.434 0.000 3.325 0.035
H31 #16 O4 #4 2.653 0.219 0.525 -0.306 0.000 3.325 0.035
H31 #16 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H31 #16 C5 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H31 #16 C6 #10 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H31 #16 C7 #11 3.622 -0.027 0.029 -0.056 0.000 3.633 0.027
H31 #16 H2 #15 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H32 #17 O1 #1 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H32 #17 O4 #4 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035
H32 #17 C1 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H32 #17 C5 #9 2.932 0.120 0.332 -0.212 0.000 3.599 0.028
H32 #17 C6 #10 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028
H32 #17 H12 #14 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H32 #17 H2 #15 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H4 #18 C1 #5 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028
H4 #18 C2 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H4 #18 C6 #10 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H4 #18 H1 #12 2.278 0.088 0.246 -0.159 0.000 2.792 0.021
H4 #18 H31 #16 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H4 #18 H32 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022
H51 #19 O1 #1 2.554 0.396 0.786 -0.390 0.000 3.325 0.035
H51 #19 O2 #2 2.644 0.232 0.544 -0.312 0.000 3.325 0.035
H51 #19 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H51 #19 C2 #6 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028
H51 #19 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H51 #19 C7 #11 3.641 -0.027 0.027 -0.054 0.000 3.633 0.027
H51 #19 H1 #12 2.286 0.082 0.237 -0.155 0.000 2.792 0.021
H51 #19 H4 #18 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H52 #20 O1 #1 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035
H52 #20 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H52 #20 C1 #5 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H52 #20 C2 #6 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H52 #20 C3 #7 2.931 0.121 0.334 -0.213 0.000 3.599 0.028
H52 #20 H12 #14 2.603 0.008 0.110 -0.102 0.000 2.970 0.022
H52 #20 H32 #17 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022
H52 #20 H4 #18 2.377 0.127 0.310 -0.183 0.000 2.970 0.022
H6 #21 C2 #6 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H6 #21 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #21 C7 #11 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027
H6 #21 H11 #13 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H6 #21 H12 #14 2.516 0.037 0.164 -0.127 0.000 2.970 0.022
H6 #21 H51 #19 2.483 0.052 0.191 -0.138 0.000 2.970 0.022
H6 #21 H52 #20 2.431 0.084 0.242 -0.158 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIYNUT
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 0 PI electrons
PI PAIR ON O OR S 14
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 65
C1 #5 64 C2 #6 64 C3 #7 3 C3B #8 3
C2B #9 64 O1B #10 7 C1B #11 64 N1B #12 65
N2B #13 65 S1B #14 44
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI O1 #2 O=CR N1 #3 N5A N2 #4 N5A
C1 #5 C5B C2 #6 C5B C3 #7 C=OR C3B #8 C=OR
C2B #9 C5B O1B #10 O=CR C1B #11 C5B N1B #12 N5A
N2B #13 N5A S1B #14 STHI
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.441 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.510
C1 #5 0.203 C2 #6 0.203 C3 #7 0.742 C3B #8 0.742
C2B #9 0.203 O1B #10 -0.570 C1B #11 0.203 N1B #12 -0.510
N2B #13 -0.510 S1B #14 0.441
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C3B #8 0.000
C2B #9 0.000 O1B #10 0.000 C1B #11 0.000 N1B #12 0.000
N2B #13 0.000 S1B #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 68.95129
Bond Stretching 2.57360
Angle Bending 2.03339
Out-of-Plane Bending 0.00000
Stretch-Bend -0.98280
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 21.98444
vdW Attraction -13.44568
Net vdW 8.53876
Electrostatic 56.78834
RMS gradient = 1.54E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #3 44 65 0 1.669 1.684 -0.015 0.059 3.374
S1 #1 N2 #4 44 65 0 1.669 1.684 -0.015 0.059 3.374
O1 #2 C3 #7 7 3 0 1.226 1.222 0.004 0.016 12.950
N1 #3 C2 #6 65 64 0 1.340 1.335 0.005 0.018 8.258
N2 #4 C1 #5 65 64 0 1.340 1.335 0.005 0.018 8.258
C1 #5 C2 #6 64 64 0 1.448 1.418 0.030 0.261 4.313
C1 #5 C3 #7 64 3 1 1.466 1.431 0.035 0.429 5.288
C2 #6 C3B #8 64 3 1 1.466 1.431 0.035 0.428 5.288
C3 #7 C2B #9 3 64 1 1.466 1.431 0.035 0.428 5.288
C3B #8 O1B #10 3 7 0 1.226 1.222 0.004 0.016 12.950
C3B #8 C1B #11 3 64 1 1.466 1.431 0.035 0.429 5.288
C2B #9 C1B #11 64 64 0 1.448 1.418 0.030 0.261 4.313
C2B #9 N1B #12 64 65 0 1.340 1.335 0.005 0.018 8.258
C1B #11 N2B #13 64 65 0 1.340 1.335 0.005 0.018 8.258
N1B #12 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374
N2B #13 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374
TOTAL BOND STRAIN ENERGY = 2.5736
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 99.902 101.147 -1.245 0.052 1.530
S1 N1 #3 C2 44 65 64 0 105.664 103.829 1.835 0.104 1.430
S1 N2 #4 C1 44 65 64 0 105.665 103.829 1.836 0.104 1.430
N2 C1 #5 C2 65 64 64 0 114.384 113.570 0.814 0.013 0.916
N2 C1 #5 C3 65 64 3 1 121.728 120.954 0.774 0.013 0.973
C2 C1 #5 C3 64 64 3 1 123.888 128.286 -4.398 0.338 0.774
N1 C2 #6 C1 65 64 64 0 114.385 113.570 0.815 0.013 0.916
N1 C2 #6 C3B 65 64 3 1 121.727 120.954 0.773 0.013 0.973
C1 C2 #6 C3B 64 64 3 1 123.888 128.286 -4.398 0.338 0.774
O1 C3 #7 C1 7 3 64 1 123.887 124.133 -0.246 0.001 1.071
O1 C3 #7 C2B 7 3 64 1 123.889 124.133 -0.244 0.001 1.071
C1 C3 #7 C2B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989
C2 C3B #8 O1B 64 3 7 1 123.889 124.133 -0.244 0.001 1.071
C2 C3B #8 C1B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989
O1B C3B #8 C1B 7 3 64 1 123.887 124.133 -0.246 0.001 1.071
C3 C2B #9 C1B 3 64 64 1 123.888 128.286 -4.398 0.338 0.774
C3 C2B #9 N1B 3 64 65 1 121.727 120.954 0.773 0.013 0.973
C1B C2B #9 N1B 64 64 65 0 114.385 113.570 0.815 0.013 0.916
C3B C1B #11 C2B 3 64 64 1 123.888 128.286 -4.398 0.338 0.774
C3B C1B #11 N2B 3 64 65 1 121.728 120.954 0.774 0.013 0.973
C2B C1B #11 N2B 64 64 65 0 114.384 113.570 0.814 0.013 0.916
C2B N1B #12 S1B 64 65 44 0 105.664 103.829 1.835 0.104 1.430
C1B N2B #13 S1B 64 65 44 0 105.665 103.829 1.836 0.104 1.430
N1B S1B #14 N2B 65 44 65 0 99.902 101.147 -1.245 0.052 1.530
TOTAL ANGLE STRAIN ENERGY = 2.0334
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300
N2 S1 #1 N1 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300
S1 N1 #3 C2 44 65 64 0 105.664 1.835 -0.015 -0.058 0.816
C2 N1 #3 S1 64 65 44 0 105.664 1.835 0.005 0.014 0.543
S1 N2 #4 C1 44 65 64 0 105.665 1.836 -0.015 -0.058 0.816
C1 N2 #4 S1 64 65 44 0 105.665 1.836 0.005 0.014 0.543
N2 C1 #5 C2 65 64 64 0 114.384 0.814 0.005 0.005 0.403
C2 C1 #5 N2 64 64 65 0 114.384 0.814 0.030 0.005 0.079
N2 C1 #5 C3 65 64 3 1 121.728 0.774 0.005 0.003 0.300
C3 C1 #5 N2 3 64 65 1 121.728 0.774 0.035 0.020 0.300
C2 C1 #5 C3 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300
C3 C1 #5 C2 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300
N1 C2 #6 C1 65 64 64 0 114.385 0.815 0.005 0.005 0.403
C1 C2 #6 N1 64 64 65 0 114.385 0.815 0.030 0.005 0.079
N1 C2 #6 C3B 65 64 3 1 121.727 0.773 0.005 0.003 0.300
C3B C2 #6 N1 3 64 65 1 121.727 0.773 0.035 0.020 0.300
C1 C2 #6 C3B 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300
C3B C2 #6 C1 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300
O1 C3 #7 C1 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300
C1 C3 #7 O1 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300
O1 C3 #7 C2B 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300
C2B C3 #7 O1 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300
C1 C3 #7 C2B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C2B C3 #7 C1 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C2 C3B #8 O1B 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300
O1B C3B #8 C2 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300
C2 C3B #8 C1B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C1B C3B #8 C2 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
O1B C3B #8 C1B 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300
C1B C3B #8 O1B 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300
C3 C2B #9 C1B 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300
C1B C2B #9 C3 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300
C3 C2B #9 N1B 3 64 65 1 121.727 0.773 0.035 0.020 0.300
N1B C2B #9 C3 65 64 3 1 121.727 0.773 0.005 0.003 0.300
C1B C2B #9 N1B 64 64 65 0 114.385 0.815 0.030 0.005 0.079
N1B C2B #9 C1B 65 64 64 0 114.385 0.815 0.005 0.005 0.403
C3B C1B #11 C2B 3 64 64 1 123.888 -4.398 0.035 -0.115 0.300
C2B C1B #11 C3B 64 64 3 1 123.888 -4.398 0.030 -0.099 0.300
C3B C1B #11 N2B 3 64 65 1 121.728 0.774 0.035 0.020 0.300
N2B C1B #11 C3B 65 64 3 1 121.728 0.774 0.005 0.003 0.300
C2B C1B #11 N2B 64 64 65 0 114.384 0.814 0.030 0.005 0.079
N2B C1B #11 C2B 65 64 64 0 114.384 0.814 0.005 0.005 0.403
C2B N1B #12 S1B 64 65 44 0 105.664 1.835 0.005 0.014 0.543
S1B N1B #12 C2B 44 65 64 0 105.664 1.835 -0.015 -0.058 0.816
C1B N2B #13 S1B 64 65 44 0 105.665 1.836 0.005 0.014 0.543
S1B N2B #13 C1B 44 65 64 0 105.665 1.836 -0.015 -0.058 0.816
N1B S1B #14 N2B 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300
N2B S1B #14 N1B 65 44 65 0 99.902 -1.245 -0.015 0.014 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9828
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C1 C2 C3 #7 65 64 64 3 0.000 0.000 0.040
N2 C1 C3 C2 #6 65 64 3 64 0.000 0.000 0.040
C2 C1 C3 N2 #4 64 64 3 65 0.000 0.000 0.040
N1 C2 C1 C3B #8 65 64 64 3 0.000 0.000 0.040
N1 C2 C3B C1 #5 65 64 3 64 0.000 0.000 0.040
C1 C2 C3B N1 #3 64 64 3 65 0.000 0.000 0.040
O1 C3 C1 C2B #9 7 3 64 64 0.000 0.000 0.130
O1 C3 C2B C1 #5 7 3 64 64 0.000 0.000 0.130
C1 C3 C2B O1 #2 64 3 64 7 0.000 0.000 0.130
C2 C3B O1B C1B #11 64 3 7 64 0.000 0.000 0.130
C2 C3B C1B O1B #10 64 3 64 7 0.000 0.000 0.130
O1B C3B C1B C2 #6 7 3 64 64 0.000 0.000 0.130
C3 C2B C1B N1B #12 3 64 64 65 0.000 0.000 0.040
C3 C2B N1B C1B #11 3 64 65 64 0.000 0.000 0.040
C1B C2B N1B C3 #7 64 64 65 3 0.000 0.000 0.040
C3B C1B C2B N2B #13 3 64 64 65 0.000 0.000 0.040
C3B C1B N2B C2B #9 3 64 65 64 0.000 0.000 0.040
C2B C1B N2B C3B #8 64 64 65 3 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #3 C2 #6 C1 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000
S1 N1 #3 C2 #6 C3B 44 65 64 3 0 -180.000 0.000 0.000 7.000 0.000
S1 N2 #4 C1 #5 C2 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000
S1 N2 #4 C1 #5 C3 44 65 64 3 0 -180.000 0.000 0.000 7.000 0.000
O1 C3 #7 C1 #5 N2 7 3 64 65 1 -0.001 0.000 0.000 2.500 0.000
O1 C3 #7 C1 #5 C2 7 3 64 64 1 -180.000 0.000 0.000 2.500 0.000
O1 C3 #7 C2B #9 C1B 7 3 64 64 1 180.000 0.000 0.000 2.500 0.000
O1 C3 #7 C2B #9 N1B 7 3 64 65 1 0.000 0.000 0.000 2.500 0.000
N1 S1 #1 N2 #4 C1 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000
N1 C2 #6 C1 #5 N2 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000
N1 C2 #6 C1 #5 C3 65 64 64 3 0 180.000 0.000 0.000 7.000 0.000
N1 C2 #6 C3B #8 O1B 65 64 3 7 1 0.000 0.000 0.000 2.500 0.000
N1 C2 #6 C3B #8 C1B 65 64 3 64 1 -180.000 0.000 0.000 2.500 0.000
N2 S1 #1 N1 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000
N2 C1 #5 C2 #6 C3B 65 64 64 3 0 180.000 0.000 0.000 7.000 0.000
N2 C1 #5 C3 #7 C2B 65 64 3 64 1 180.000 0.000 0.000 2.500 0.000
C1 C2 #6 C3B #8 O1B 64 64 3 7 1 -180.000 0.000 0.000 2.500 0.000
C1 C2 #6 C3B #8 C1B 64 64 3 64 1 0.001 0.000 0.000 2.500 0.000
C1 C3 #7 C2B #9 C1B 64 3 64 64 1 -0.001 0.000 0.000 2.500 0.000
C1 C3 #7 C2B #9 N1B 64 3 64 65 1 180.000 0.000 0.000 2.500 0.000
C2 C1 #5 C3 #7 C2B 64 64 3 64 1 0.001 0.000 0.000 2.500 0.000
C2 C3B #8 C1B #11 C2B 64 3 64 64 1 -0.001 0.000 0.000 2.500 0.000
C2 C3B #8 C1B #11 N2B 64 3 64 65 1 -180.000 0.000 0.000 2.500 0.000
C3 C1 #5 C2 #6 C3B 3 64 64 3 0 -0.001 0.000 0.000 7.000 0.000
C3 C2B #9 C1B #11 C3B 3 64 64 3 0 0.001 0.000 0.000 7.000 0.000
C3 C2B #9 C1B #11 N2B 3 64 64 65 0 -180.000 0.000 0.000 7.000 0.000
C3 C2B #9 N1B #12 S1B 3 64 65 44 0 180.000 0.000 0.000 7.000 0.000
C3B C1B #11 C2B #9 N1B 3 64 64 65 0 -180.000 0.000 0.000 7.000 0.000
C3B C1B #11 N2B #13 S1B 3 64 65 44 0 180.000 0.000 0.000 7.000 0.000
C2B C1B #11 C3B #8 O1B 64 64 3 7 1 180.000 0.000 0.000 2.500 0.000
C2B C1B #11 N2B #13 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000
C2B N1B #12 S1B #14 N2B 64 65 44 65 0 0.000 0.000 0.000 7.000 0.000
O1B C3B #8 C1B #11 N2B 7 3 64 65 1 0.001 0.000 0.000 2.500 0.000
C1B C2B #9 N1B #12 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000
C1B N2B #13 S1B #14 N1B 64 65 44 65 0 0.000 0.000 0.000 7.000 0.000
N1B C2B #9 C1B #11 N2B 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
65.327 8.539 21.984 -13.446 56.788 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
N2 #4 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
C2 #6 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C3 #7 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
C3 #7 N1 #3 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
C3B #8 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
C3B #8 O1 #2 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066
C3B #8 N2 #4 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
C3B #8 C3 #7 3.082 0.685 1.401 -0.715 43.775 3.984 0.068
C2B #9 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
C2B #9 N1 #3 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068
C2B #9 N2 #4 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068
C2B #9 C2 #6 2.832 3.481 5.186 -1.704 3.555 4.193 0.068
O1B #10 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
O1B #10 N1 #3 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
O1B #10 C1 #5 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
O1B #10 C3 #7 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066
O1B #10 C2B #9 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C1B #11 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
C1B #11 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C1B #11 N1 #3 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068
C1B #11 N2 #4 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068
C1B #11 C1 #5 2.832 3.481 5.186 -1.704 3.555 4.193 0.068
N1B #12 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
N1B #12 C1 #5 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068
N1B #12 C2 #6 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068
N1B #12 C3B #8 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
N2B #13 C1 #5 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068
N2B #13 C2 #6 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068
N2B #13 C3 #7 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
N2B #13 O1B #10 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
S1B #14 O1 #2 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
S1B #14 C1 #5 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
S1B #14 C2 #6 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
S1B #14 C3 #7 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
S1B #14 C3B #8 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
S1B #14 O1B #10 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIZFIA
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 5
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O8 #2 6 O12 #3 7 O13 #4 7
N6 #5 10 C2 #6 1 C3 #7 2 C4 #8 2
C5 #9 1 C7 #10 3 C9 #11 1 C10 #12 1
C11 #13 1 C14 #14 1 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H9 #19 5 H101 #20 5
H102 #21 5 H111 #22 5 H112 #23 5 H113 #24 5
H141 #25 5 H142 #26 5 H143 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O8 #2 OC=O O12 #3 O=S O13 #4 O=CN
N6 #5 NC=O C2 #6 CR C3 #7 C=C C4 #8 C=C
C5 #9 CR C7 #10 C=ON C9 #11 CR C10 #12 CR
C11 #13 CR C14 #14 CR H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H9 #19 HC H101 #20 HC
H102 #21 HC H111 #22 HC H112 #23 HC H113 #24 HC
H141 #25 HC H142 #26 HC H143 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.360 O8 #2 -0.430 O12 #3 -0.500 O13 #4 -0.570
N6 #5 -0.413 C2 #6 0.332 C3 #7 -0.288 C4 #8 -0.288
C5 #9 0.438 C7 #10 0.780 C9 #11 0.280 C10 #12 0.000
C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.150
H4 #17 0.150 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000
H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H141 #25 0.000 H142 #26 0.000 H143 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O8 #2 0.000 O12 #3 0.000 O13 #4 0.000
N6 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C7 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000
H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H141 #25 0.000 H142 #26 0.000 H143 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.99671
Bond Stretching 1.83608
Angle Bending 7.79835
Out-of-Plane Bending -0.14467
Stretch-Bend -0.12732
Bond Torsion
Rotatable Bonds -2.85792
Ring Bonds 9.36223
Total Torsion 6.50432
Nonbonded
vdW Repulsion 49.00368
vdW Attraction -28.74909
Net vdW 20.25459
Electrostatic -55.11804
RMS gradient = 1.81E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O12 #3 17 7 0 1.504 1.500 0.004 0.009 8.770
S1 #1 N6 #5 17 10 0 1.688 1.661 0.027 0.200 3.930
S1 #1 C2 #6 17 1 0 1.851 1.813 0.038 0.278 2.841
O8 #2 C7 #10 6 3 0 1.367 1.355 0.012 0.057 5.801
O8 #2 C9 #11 6 1 0 1.435 1.418 0.017 0.105 5.047
O13 #4 C7 #10 7 3 0 1.229 1.222 0.007 0.045 12.950
N6 #5 C5 #9 10 1 0 1.454 1.436 0.018 0.107 4.664
N6 #5 C7 #10 10 3 0 1.385 1.369 0.016 0.101 5.829
C2 #6 C3 #7 1 2 0 1.510 1.482 0.028 0.241 4.539
C2 #6 C11 #13 1 1 0 1.524 1.508 0.016 0.075 4.258
C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #7 C4 #8 2 2 0 1.345 1.333 0.012 0.093 9.505
C3 #7 H3 #16 2 5 0 1.088 1.083 0.005 0.009 5.170
C4 #8 C5 #9 2 1 0 1.516 1.482 0.034 0.348 4.539
C4 #8 H4 #17 2 5 0 1.089 1.083 0.006 0.012 5.170
C5 #9 C10 #12 1 1 0 1.520 1.508 0.012 0.045 4.258
C5 #9 H5 #18 1 5 0 1.098 1.093 0.005 0.008 4.766
C9 #11 C10 #12 1 1 0 1.512 1.508 0.004 0.006 4.258
C9 #11 C14 #14 1 1 0 1.522 1.508 0.014 0.061 4.258
C9 #11 H9 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #12 H101 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #12 H102 #21 1 5 0 1.099 1.093 0.006 0.011 4.766
C11 #13 H111 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #13 H112 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C14 #14 H141 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 H142 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #14 H143 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.8361
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O12 S1 #1 N6 7 17 10 0 109.065 110.549 -1.484 0.074 1.525
O12 S1 #1 C2 7 17 1 0 105.228 107.104 -1.876 0.110 1.408
N6 S1 #1 C2 10 17 1 0 95.221 94.839 0.382 0.005 1.547
C7 O8 #2 C9 3 6 1 0 121.365 108.055 13.310 3.251 0.923
S1 N6 #5 C5 17 10 1 0 119.979 122.388 -2.409 0.131 1.014
S1 N6 #5 C7 17 10 3 0 114.611 116.612 -2.001 0.101 1.132
C5 N6 #5 C7 1 10 3 0 123.943 119.600 4.343 0.329 0.821
S1 C2 #6 C3 17 1 2 0 112.034 109.434 2.600 0.157 1.077
S1 C2 #6 C11 17 1 1 0 110.043 108.578 1.465 0.051 1.089
S1 C2 #6 H2 17 1 5 0 105.007 107.944 -2.937 0.122 0.634
C3 C2 #6 C11 2 1 1 0 111.757 109.445 2.312 0.085 0.736
C3 C2 #6 H2 2 1 5 0 108.625 110.292 -1.667 0.039 0.632
C11 C2 #6 H2 1 1 5 0 109.110 110.549 -1.439 0.029 0.636
C2 C3 #7 C4 1 2 2 0 125.145 122.141 3.004 0.130 0.672
C2 C3 #7 H3 1 2 5 0 115.931 120.108 -4.177 0.176 0.446
C4 C3 #7 H3 2 2 5 0 118.875 121.004 -2.129 0.054 0.535
C3 C4 #8 C5 2 2 1 0 125.729 122.141 3.588 0.185 0.672
C3 C4 #8 H4 2 2 5 0 118.116 121.004 -2.888 0.100 0.535
C5 C4 #8 H4 1 2 5 0 116.152 120.108 -3.956 0.157 0.446
N6 C5 #9 C4 10 1 2 0 110.776 107.963 2.813 0.197 1.160
N6 C5 #9 C10 10 1 1 0 110.914 109.960 0.954 0.021 1.050
N6 C5 #9 H5 10 1 5 0 107.535 107.646 -0.111 0.000 0.740
C4 C5 #9 C10 2 1 1 0 109.378 109.445 -0.067 0.000 0.736
C4 C5 #9 H5 2 1 5 0 108.812 110.292 -1.480 0.031 0.632
C10 C5 #9 H5 1 1 5 0 109.375 110.549 -1.174 0.019 0.636
O8 C7 #10 O13 6 3 7 0 118.707 124.425 -5.718 0.861 1.155
O8 C7 #10 N6 6 3 10 0 117.038 112.187 4.851 0.700 1.405
O13 C7 #10 N6 7 3 10 0 124.206 127.152 -2.946 0.176 0.907
O8 C9 #11 C10 6 1 1 0 109.570 108.133 1.437 0.044 0.992
O8 C9 #11 C14 6 1 1 0 107.624 108.133 -0.509 0.006 0.992
O8 C9 #11 H9 6 1 5 0 107.992 108.577 -0.585 0.006 0.781
C10 C9 #11 C14 1 1 1 0 111.431 109.608 1.823 0.061 0.851
C10 C9 #11 H9 1 1 5 0 111.389 110.549 0.840 0.010 0.636
C14 C9 #11 H9 1 1 5 0 108.700 110.549 -1.849 0.048 0.636
C5 C10 #12 C9 1 1 1 0 106.743 109.608 -2.865 0.156 0.851
C5 C10 #12 H101 1 1 5 0 110.999 110.549 0.450 0.003 0.636
C5 C10 #12 H102 1 1 5 0 110.186 110.549 -0.363 0.002 0.636
C9 C10 #12 H101 1 1 5 0 111.105 110.549 0.556 0.004 0.636
C9 C10 #12 H102 1 1 5 0 109.959 110.549 -0.590 0.005 0.636
H101 C10 #12 H102 5 1 5 0 107.864 108.836 -0.972 0.011 0.516
C2 C11 #13 H111 1 1 5 0 111.946 110.549 1.397 0.027 0.636
C2 C11 #13 H112 1 1 5 0 110.826 110.549 0.277 0.001 0.636
C2 C11 #13 H113 1 1 5 0 110.977 110.549 0.428 0.003 0.636
H111 C11 #13 H112 5 1 5 0 107.693 108.836 -1.143 0.015 0.516
H111 C11 #13 H113 5 1 5 0 107.512 108.836 -1.324 0.020 0.516
H112 C11 #13 H113 5 1 5 0 107.701 108.836 -1.135 0.015 0.516
C9 C14 #14 H141 1 1 5 0 111.330 110.549 0.781 0.008 0.636
C9 C14 #14 H142 1 1 5 0 110.360 110.549 -0.189 0.000 0.636
C9 C14 #14 H143 1 1 5 0 111.046 110.549 0.497 0.003 0.636
H141 C14 #14 H142 5 1 5 0 108.588 108.836 -0.248 0.001 0.516
H141 C14 #14 H143 5 1 5 0 108.760 108.836 -0.076 0.000 0.516
H142 C14 #14 H143 5 1 5 0 106.606 108.836 -2.230 0.057 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7983
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O12 S1 #1 N6 7 17 10 0 109.065 -1.484 0.004 -0.004 0.300
N6 S1 #1 O12 10 17 7 0 109.065 -1.484 0.027 -0.031 0.300
O12 S1 #1 C2 7 17 1 0 105.228 -1.876 0.004 -0.005 0.300
C2 S1 #1 O12 1 17 7 0 105.228 -1.876 0.038 -0.054 0.300
N6 S1 #1 C2 10 17 1 0 95.221 0.382 0.027 0.008 0.300
C2 S1 #1 N6 1 17 10 0 95.221 0.382 0.038 0.011 0.300
C7 O8 #2 C9 3 6 1 0 121.365 13.310 0.012 0.099 0.252
C9 O8 #2 C7 1 6 3 0 121.365 13.310 0.017 -0.089 -0.153
S1 N6 #5 C5 17 10 1 0 119.979 -2.409 0.027 -0.083 0.500
C5 N6 #5 S1 1 10 17 0 119.979 -2.409 0.018 -0.033 0.300
S1 N6 #5 C7 17 10 3 0 114.611 -2.001 0.027 -0.069 0.500
C7 N6 #5 S1 3 10 17 0 114.611 -2.001 0.016 -0.024 0.300
C5 N6 #5 C7 1 10 3 0 123.943 4.343 0.018 -0.004 -0.021
C7 N6 #5 C5 3 10 1 0 123.943 4.343 0.016 0.058 0.340
S1 C2 #6 C3 17 1 2 0 112.034 2.600 0.038 0.125 0.500
C3 C2 #6 S1 2 1 17 0 112.034 2.600 0.028 0.055 0.300
S1 C2 #6 C11 17 1 1 0 110.043 1.465 0.038 0.070 0.500
C11 C2 #6 S1 1 1 17 0 110.043 1.465 0.016 0.018 0.300
S1 C2 #6 H2 17 1 5 0 105.007 -2.937 0.038 -0.099 0.350
H2 C2 #6 S1 5 1 17 0 105.007 -2.937 0.003 -0.001 0.050
C3 C2 #6 C11 2 1 1 0 111.757 2.312 0.028 0.032 0.197
C11 C2 #6 C3 1 1 2 0 111.757 2.312 0.016 0.013 0.136
C3 C2 #6 H2 2 1 5 0 108.625 -1.667 0.028 -0.027 0.234
H2 C2 #6 C3 5 1 2 0 108.625 -1.667 0.003 -0.001 0.088
C11 C2 #6 H2 1 1 5 0 109.110 -1.439 0.016 -0.013 0.227
H2 C2 #6 C11 5 1 1 0 109.110 -1.439 0.003 -0.001 0.070
C2 C3 #7 C4 1 2 2 0 125.145 3.004 0.028 0.043 0.203
C4 C3 #7 C2 2 2 1 0 125.145 3.004 0.012 0.018 0.207
C2 C3 #7 H3 1 2 5 0 115.931 -4.177 0.028 -0.063 0.215
H3 C3 #7 C2 5 2 1 0 115.931 -4.177 0.005 -0.007 0.128
C4 C3 #7 H3 2 2 5 0 118.875 -2.129 0.012 -0.013 0.207
H3 C3 #7 C4 5 2 2 0 118.875 -2.129 0.005 -0.004 0.157
C3 C4 #8 C5 2 2 1 0 125.729 3.588 0.012 0.022 0.207
C5 C4 #8 C3 1 2 2 0 125.729 3.588 0.034 0.062 0.203
C3 C4 #8 H4 2 2 5 0 118.116 -2.888 0.012 -0.018 0.207
H4 C4 #8 C3 5 2 2 0 118.116 -2.888 0.006 -0.007 0.157
C5 C4 #8 H4 1 2 5 0 116.152 -3.956 0.034 -0.072 0.215
H4 C4 #8 C5 5 2 1 0 116.152 -3.956 0.006 -0.007 0.128
N6 C5 #9 C4 10 1 2 0 110.776 2.813 0.018 0.039 0.300
C4 C5 #9 N6 2 1 10 0 110.776 2.813 0.034 0.072 0.300
N6 C5 #9 C10 10 1 1 0 110.914 0.954 0.018 0.015 0.338
C10 C5 #9 N6 1 1 10 0 110.914 0.954 0.012 0.006 0.187
N6 C5 #9 H5 10 1 5 0 107.535 -0.111 0.018 -0.001 0.261
H5 C5 #9 N6 5 1 10 0 107.535 -0.111 0.005 0.000 0.043
C4 C5 #9 C10 2 1 1 0 109.378 -0.067 0.034 -0.001 0.197
C10 C5 #9 C4 1 1 2 0 109.378 -0.067 0.012 0.000 0.136
C4 C5 #9 H5 2 1 5 0 108.812 -1.480 0.034 -0.029 0.234
H5 C5 #9 C4 5 1 2 0 108.812 -1.480 0.005 -0.002 0.088
C10 C5 #9 H5 1 1 5 0 109.375 -1.174 0.012 -0.008 0.227
H5 C5 #9 C10 5 1 1 0 109.375 -1.174 0.005 -0.001 0.070
O8 C7 #10 O13 6 3 7 0 118.707 -5.718 0.012 -0.084 0.494
O13 C7 #10 O8 7 3 6 0 118.707 -5.718 0.007 -0.058 0.578
O8 C7 #10 N6 6 3 10 0 117.038 4.851 0.012 0.043 0.300
N6 C7 #10 O8 10 3 6 0 117.038 4.851 0.016 0.058 0.300
O13 C7 #10 N6 7 3 10 0 124.206 -2.946 0.007 -0.040 0.771
N6 C7 #10 O13 10 3 7 0 124.206 -2.946 0.016 -0.041 0.353
O8 C9 #11 C10 6 1 1 0 109.570 1.437 0.017 0.026 0.417
C10 C9 #11 O8 1 1 6 0 109.570 1.437 0.004 0.003 0.173
O8 C9 #11 C14 6 1 1 0 107.624 -0.509 0.017 -0.009 0.417
C14 C9 #11 O8 1 1 6 0 107.624 -0.509 0.014 -0.003 0.173
O8 C9 #11 H9 6 1 5 0 107.992 -0.585 0.017 -0.011 0.436
H9 C9 #11 O8 5 1 6 0 107.992 -0.585 0.004 0.000 0.013
C10 C9 #11 C14 1 1 1 0 111.431 1.823 0.004 0.004 0.206
C14 C9 #11 C10 1 1 1 0 111.431 1.823 0.014 0.013 0.206
C10 C9 #11 H9 1 1 5 0 111.389 0.840 0.004 0.002 0.227
H9 C9 #11 C10 5 1 1 0 111.389 0.840 0.004 0.001 0.070
C14 C9 #11 H9 1 1 5 0 108.700 -1.849 0.014 -0.015 0.227
H9 C9 #11 C14 5 1 1 0 108.700 -1.849 0.004 -0.001 0.070
C5 C10 #12 C9 1 1 1 0 106.743 -2.865 0.012 -0.018 0.206
C9 C10 #12 C5 1 1 1 0 106.743 -2.865 0.004 -0.006 0.206
C5 C10 #12 H101 1 1 5 0 110.999 0.450 0.012 0.003 0.227
H101 C10 #12 C5 5 1 1 0 110.999 0.450 0.003 0.000 0.070
C5 C10 #12 H102 1 1 5 0 110.186 -0.363 0.012 -0.003 0.227
H102 C10 #12 C5 5 1 1 0 110.186 -0.363 0.006 0.000 0.070
C9 C10 #12 H101 1 1 5 0 111.105 0.556 0.004 0.001 0.227
H101 C10 #12 C9 5 1 1 0 111.105 0.556 0.003 0.000 0.070
C9 C10 #12 H102 1 1 5 0 109.959 -0.590 0.004 -0.001 0.227
H102 C10 #12 C9 5 1 1 0 109.959 -0.590 0.006 -0.001 0.070
H101 C10 #12 H102 5 1 5 0 107.864 -0.972 0.003 -0.001 0.115
H102 C10 #12 H101 5 1 5 0 107.864 -0.972 0.006 -0.002 0.115
C2 C11 #13 H111 1 1 5 0 111.946 1.397 0.016 0.013 0.227
H111 C11 #13 C2 5 1 1 0 111.946 1.397 0.003 0.001 0.070
C2 C11 #13 H112 1 1 5 0 110.826 0.277 0.016 0.003 0.227
H112 C11 #13 C2 5 1 1 0 110.826 0.277 0.003 0.000 0.070
C2 C11 #13 H113 1 1 5 0 110.977 0.428 0.016 0.004 0.227
H113 C11 #13 C2 5 1 1 0 110.977 0.428 0.003 0.000 0.070
H111 C11 #13 H112 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
H112 C11 #13 H111 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
H111 C11 #13 H113 5 1 5 0 107.512 -1.324 0.003 -0.001 0.115
H113 C11 #13 H111 5 1 5 0 107.512 -1.324 0.003 -0.001 0.115
H112 C11 #13 H113 5 1 5 0 107.701 -1.135 0.003 -0.001 0.115
H113 C11 #13 H112 5 1 5 0 107.701 -1.135 0.003 -0.001 0.115
C9 C14 #14 H141 1 1 5 0 111.330 0.781 0.014 0.006 0.227
H141 C14 #14 C9 5 1 1 0 111.330 0.781 0.001 0.000 0.070
C9 C14 #14 H142 1 1 5 0 110.360 -0.189 0.014 -0.002 0.227
H142 C14 #14 C9 5 1 1 0 110.360 -0.189 0.002 0.000 0.070
C9 C14 #14 H143 1 1 5 0 111.046 0.497 0.014 0.004 0.227
H143 C14 #14 C9 5 1 1 0 111.046 0.497 0.003 0.000 0.070
H141 C14 #14 H142 5 1 5 0 108.588 -0.248 0.001 0.000 0.115
H142 C14 #14 H141 5 1 5 0 108.588 -0.248 0.002 0.000 0.115
H141 C14 #14 H143 5 1 5 0 108.760 -0.076 0.001 0.000 0.115
H143 C14 #14 H141 5 1 5 0 108.760 -0.076 0.003 0.000 0.115
H142 C14 #14 H143 5 1 5 0 106.606 -2.230 0.002 -0.002 0.115
H143 C14 #14 H142 5 1 5 0 106.606 -2.230 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1273
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O12 S1 N6 C2 #6 7 17 10 1 71.189 0.000 0.000
O12 S1 C2 N6 #5 7 17 1 10 -68.005 0.000 0.000
N6 S1 C2 O12 #3 10 17 1 7 63.947 0.000 0.000
S1 N6 C5 C7 #10 17 10 1 3 -12.053 -0.064 -0.020
S1 N6 C7 C5 #9 17 10 3 1 11.476 -0.058 -0.020
C5 N6 C7 S1 #1 1 10 3 17 -12.594 -0.070 -0.020
C2 C3 C4 H3 #16 1 2 2 5 2.320 0.002 0.013
C2 C3 H3 C4 #8 1 2 5 2 -2.109 0.001 0.013
C4 C3 H3 C2 #6 2 2 5 1 2.166 0.001 0.013
C3 C4 C5 H4 #17 2 2 1 5 0.501 0.000 0.013
C3 C4 H4 C5 #9 2 2 5 1 -0.461 0.000 0.013
C5 C4 H4 C3 #7 1 2 5 2 0.453 0.000 0.013
O8 C7 O13 N6 #5 6 3 7 10 2.182 0.014 0.130
O8 C7 N6 O13 #4 6 3 10 7 -2.148 0.013 0.130
O13 C7 N6 O8 #2 7 3 10 6 2.314 0.015 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1447
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N6 #5 C5 #9 C4 17 10 1 2 0 -49.137 0.024 0.000 0.000 0.300
S1 N6 #5 C5 #9 C10 17 10 1 1 0 -170.797 0.017 0.000 0.000 0.300
S1 N6 #5 C5 #9 H5 17 10 1 5 0 69.651 0.019 0.000 0.000 0.300
S1 N6 #5 C7 #10 O8 17 10 3 6 0 -168.716 0.230 0.000 6.000 0.000
S1 N6 #5 C7 #10 O13 17 10 3 7 0 13.882 0.345 0.000 6.000 0.000
S1 C2 #6 C3 #7 C4 17 1 2 2 0 19.802 -0.490 0.000 0.000 -0.650
S1 C2 #6 C3 #7 H3 17 1 2 5 0 -157.618 0.000 0.000 0.000 0.000
S1 C2 #6 C11 #13 H111 17 1 1 5 0 -63.872 0.003 0.000 0.000 0.300
S1 C2 #6 C11 #13 H112 17 1 1 5 0 175.874 0.003 0.000 0.000 0.300
S1 C2 #6 C11 #13 H113 17 1 1 5 0 56.255 0.003 0.000 0.000 0.300
O8 C7 #10 N6 #5 C5 6 3 10 1 0 -2.592 0.012 0.000 6.000 0.000
O8 C9 #11 C10 #12 C5 6 1 1 1 0 60.918 0.831 -0.688 1.757 0.477
O8 C9 #11 C10 #12 H101 6 1 1 5 0 -177.936 0.002 -0.654 1.072 0.279
O8 C9 #11 C10 #12 H102 6 1 1 5 0 -58.596 0.284 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H141 6 1 1 5 0 -179.082 0.000 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H142 6 1 1 5 0 -58.424 0.280 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H143 6 1 1 5 0 59.573 0.304 -0.654 1.072 0.279
O12 S1 #1 N6 #5 C5 7 17 10 1 0 -44.307 2.314 0.000 4.743 0.000
O12 S1 #1 N6 #5 C7 7 17 10 3 0 122.414 3.380 0.000 4.743 0.000
O12 S1 #1 C2 #6 C3 7 17 1 2 0 66.898 0.011 0.000 0.000 0.350
O12 S1 #1 C2 #6 C11 7 17 1 1 0 -168.122 0.033 0.000 0.000 0.350
O12 S1 #1 C2 #6 H2 7 17 1 5 0 -50.825 0.012 0.000 0.000 0.212
O13 C7 #10 O8 #2 C9 7 3 6 1 0 -169.463 0.177 0.682 7.184 -0.935
O13 C7 #10 N6 #5 C5 7 3 10 1 0 -179.994 0.000 -0.319 6.294 -0.147
N6 S1 #1 C2 #6 C3 10 17 1 2 0 -44.498 0.055 0.000 0.000 0.350
N6 S1 #1 C2 #6 C11 10 17 1 1 0 80.482 0.091 0.000 0.000 0.350
N6 S1 #1 C2 #6 H2 10 17 1 5 0 -162.222 0.071 0.000 0.000 0.350
N6 C5 #9 C4 #8 C3 10 1 2 2 0 8.709 -0.617 0.000 0.000 -0.650
N6 C5 #9 C4 #8 H4 10 1 2 5 0 -171.850 0.000 0.000 0.000 0.000
N6 C5 #9 C10 #12 C9 10 1 1 1 0 -51.203 0.016 0.000 0.000 0.300
N6 C5 #9 C10 #12 H101 10 1 1 5 0 -172.417 0.017 0.000 0.000 0.427
N6 C5 #9 C10 #12 H102 10 1 1 5 0 68.164 0.019 0.000 0.000 0.427
N6 C7 #10 O8 #2 C9 10 3 6 1 0 12.987 0.278 0.000 5.500 0.000
C2 S1 #1 N6 #5 C5 1 17 10 1 0 63.790 3.818 0.000 4.743 0.000
C2 S1 #1 N6 #5 C7 1 17 10 3 0 -129.488 2.825 0.000 4.743 0.000
C2 C3 #7 C4 #8 C5 1 2 2 1 0 2.852 -0.373 -0.403 12.000 0.000
C2 C3 #7 C4 #8 H4 1 2 2 5 0 -176.580 0.043 0.000 12.000 0.000
C3 C2 #6 C11 #13 H111 2 1 1 5 0 61.266 -0.078 0.321 -0.411 0.144
C3 C2 #6 C11 #13 H112 2 1 1 5 0 -58.988 -0.059 0.321 -0.411 0.144
C3 C2 #6 C11 #13 H113 2 1 1 5 0 -178.607 0.000 0.321 -0.411 0.144
C3 C4 #8 C5 #9 C10 2 2 1 1 0 131.268 -0.506 -0.494 0.274 -0.630
C3 C4 #8 C5 #9 H5 2 2 1 5 0 -109.304 -0.692 0.501 -0.410 -0.535
C4 C3 #7 C2 #6 C11 2 2 1 1 0 -104.225 -0.457 -0.494 0.274 -0.630
C4 C3 #7 C2 #6 H2 2 2 1 5 0 135.345 -0.583 0.501 -0.410 -0.535
C4 C5 #9 N6 #5 C7 2 1 10 3 0 145.442 0.618 0.000 0.000 1.000
C4 C5 #9 C10 #12 C9 2 1 1 1 0 -173.679 0.020 -0.295 0.438 0.584
C4 C5 #9 C10 #12 H101 2 1 1 5 0 65.107 -0.108 0.321 -0.411 0.144
C4 C5 #9 C10 #12 H102 2 1 1 5 0 -54.313 -0.014 0.321 -0.411 0.144
C5 C4 #8 C3 #7 H3 1 2 2 5 0 -179.798 0.000 0.000 12.000 0.000
C5 C10 #12 C9 #11 C14 1 1 1 1 0 179.913 0.000 0.103 0.681 0.332
C5 C10 #12 C9 #11 H9 1 1 1 5 0 -58.510 0.029 0.639 -0.630 0.264
C7 O8 #2 C9 #11 C10 3 6 1 1 0 -43.608 -0.416 -0.547 0.000 0.320
C7 O8 #2 C9 #11 C14 3 6 1 1 0 -164.928 0.038 -0.547 0.000 0.320
C7 O8 #2 C9 #11 H9 3 6 1 5 0 77.887 0.284 0.572 0.000 -0.304
C7 N6 #5 C5 #9 C10 3 10 1 1 0 23.782 -0.245 -1.027 0.694 0.948
C7 N6 #5 C5 #9 H5 3 10 1 5 0 -95.770 0.419 -2.099 1.363 0.021
C9 C10 #12 C5 #9 H5 1 1 1 5 0 67.241 -0.083 0.639 -0.630 0.264
C10 C5 #9 C4 #8 H4 1 1 2 5 0 -49.291 0.089 0.075 0.000 0.358
C10 C9 #11 C14 #14 H141 1 1 1 5 0 60.768 -0.004 0.639 -0.630 0.264
C10 C9 #11 C14 #14 H142 1 1 1 5 0 -178.573 0.000 0.639 -0.630 0.264
C10 C9 #11 C14 #14 H143 1 1 1 5 0 -60.577 -0.001 0.639 -0.630 0.264
C11 C2 #6 C3 #7 H3 1 1 2 5 0 78.355 0.122 0.075 0.000 0.358
C14 C9 #11 C10 #12 H101 1 1 1 5 0 -58.940 0.022 0.639 -0.630 0.264
C14 C9 #11 C10 #12 H102 1 1 1 5 0 60.400 0.001 0.639 -0.630 0.264
H2 C2 #6 C3 #7 H3 5 1 2 5 0 -42.075 -0.515 -0.523 -0.228 0.208
H2 C2 #6 C11 #13 H111 5 1 1 5 0 -178.588 0.000 0.284 -1.386 0.314
H2 C2 #6 C11 #13 H112 5 1 1 5 0 61.158 -0.853 0.284 -1.386 0.314
H2 C2 #6 C11 #13 H113 5 1 1 5 0 -58.461 -0.790 0.284 -1.386 0.314
H3 C3 #7 C4 #8 H4 5 2 2 5 0 0.770 0.002 0.000 12.000 0.000
H4 C4 #8 C5 #9 H5 5 2 1 5 0 70.138 -0.538 -0.523 -0.228 0.208
H5 C5 #9 C10 #12 H101 5 1 1 5 0 -53.973 -0.673 0.284 -1.386 0.314
H5 C5 #9 C10 #12 H102 5 1 1 5 0 -173.393 -0.008 0.284 -1.386 0.314
H9 C9 #11 C10 #12 H101 5 1 1 5 0 62.637 -0.884 0.284 -1.386 0.314
H9 C9 #11 C10 #12 H102 5 1 1 5 0 -178.023 -0.001 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H141 5 1 1 5 0 -62.359 -0.879 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H142 5 1 1 5 0 58.300 -0.786 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H143 5 1 1 5 0 176.297 -0.003 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 6.5043
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-37.721 20.255 49.004 -28.749 -55.118 -2.858
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O8 #2 S1 #1 3.853 -0.117 0.183 -0.301 -9.865 3.978 0.122
O13 #4 S1 #1 2.843 3.148 5.159 -2.012 -17.642 3.959 0.118
O13 #4 O12 #3 4.007 -0.049 0.013 -0.062 23.328 3.493 0.076
C2 #6 O13 #4 4.094 -0.053 0.021 -0.074 -15.151 3.747 0.067
C3 #7 O12 #3 3.222 0.212 0.645 -0.432 10.968 3.916 0.061
C3 #7 N6 #5 2.836 2.428 3.795 -1.367 10.275 4.055 0.068
C4 #8 S1 #1 3.078 3.020 5.109 -2.089 -8.249 4.225 0.135
C4 #8 O8 #2 4.160 -0.057 0.031 -0.087 9.775 3.936 0.063
C4 #8 O12 #3 3.356 0.073 0.405 -0.332 14.051 3.916 0.061
C5 #9 O8 #2 2.819 1.106 2.000 -0.894 -16.363 3.771 0.068
C5 #9 O12 #3 3.081 0.236 0.711 -0.475 -17.434 3.747 0.067
C5 #9 O13 #4 3.644 -0.065 0.095 -0.160 -16.844 3.747 0.067
C5 #9 C2 #6 3.100 0.527 1.167 -0.640 11.496 3.938 0.068
C7 #10 O12 #3 3.622 -0.061 0.111 -0.172 -26.451 3.776 0.066
C7 #10 C2 #6 3.723 -0.055 0.148 -0.203 17.080 3.961 0.068
C7 #10 C3 #7 4.113 -0.067 0.063 -0.130 -17.930 4.095 0.067
C7 #10 C4 #8 3.695 -0.020 0.241 -0.261 -14.949 4.095 0.067
C9 #11 S1 #1 4.404 -0.113 0.054 -0.167 7.505 4.111 0.131
C9 #11 O13 #4 3.546 -0.057 0.133 -0.191 -11.054 3.747 0.067
C9 #11 N6 #5 2.757 2.305 3.647 -1.342 -10.261 3.914 0.070
C9 #11 C4 #8 3.782 -0.047 0.170 -0.216 -5.245 4.075 0.067
C10 #12 S1 #1 4.040 -0.130 0.164 -0.294 0.000 4.111 0.131
C10 #12 O13 #4 4.042 -0.056 0.025 -0.081 0.000 3.747 0.067
C10 #12 C2 #6 4.317 -0.054 0.021 -0.074 0.000 3.938 0.068
C10 #12 C3 #7 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067
C10 #12 C7 #10 2.833 1.890 3.073 -1.183 0.000 3.961 0.068
C11 #13 O12 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067
C11 #13 O13 #4 4.041 -0.056 0.025 -0.081 0.000 3.747 0.067
C11 #13 N6 #5 3.235 0.222 0.703 -0.482 0.000 3.914 0.070
C11 #13 C4 #8 3.478 0.092 0.465 -0.373 0.000 4.075 0.067
C11 #13 C5 #9 3.943 -0.068 0.067 -0.135 0.000 3.938 0.068
C11 #13 C7 #10 3.922 -0.068 0.077 -0.145 0.000 3.961 0.068
C14 #14 N6 #5 4.192 -0.060 0.029 -0.089 0.000 3.914 0.070
C14 #14 C5 #9 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068
C14 #14 C7 #10 3.679 -0.048 0.171 -0.219 0.000 3.961 0.068
H2 #15 O12 #3 2.773 0.066 0.282 -0.216 0.000 3.280 0.036
H2 #15 N6 #5 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030
H2 #15 C4 #8 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H3 #16 S1 #1 3.767 -0.047 0.061 -0.107 3.518 3.841 0.047
H3 #16 C5 #9 3.515 -0.028 0.038 -0.065 4.593 3.599 0.028
H3 #16 C11 #13 2.984 0.083 0.272 -0.190 0.000 3.599 0.028
H3 #16 H2 #15 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H4 #17 S1 #1 4.142 -0.040 0.018 -0.058 4.271 3.841 0.047
H4 #17 N6 #5 3.427 -0.028 0.049 -0.077 -4.439 3.563 0.030
H4 #17 C2 #6 3.500 -0.027 0.040 -0.067 3.491 3.599 0.028
H4 #17 C10 #12 2.727 0.382 0.721 -0.339 0.000 3.599 0.028
H4 #17 H3 #16 2.383 0.121 0.301 -0.180 2.303 2.970 0.022
H5 #18 S1 #1 3.013 0.388 0.845 -0.457 0.000 3.841 0.047
H5 #18 O8 #2 3.285 -0.035 0.041 -0.076 0.000 3.325 0.035
H5 #18 O12 #3 2.846 0.026 0.208 -0.182 0.000 3.280 0.036
H5 #18 C2 #6 3.702 -0.027 0.020 -0.047 0.000 3.599 0.028
H5 #18 C3 #7 3.174 0.059 0.215 -0.157 0.000 3.793 0.025
H5 #18 C7 #10 3.033 0.069 0.247 -0.177 0.000 3.633 0.027
H5 #18 C9 #11 2.719 0.397 0.742 -0.345 0.000 3.599 0.028
H5 #18 H4 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H9 #19 N6 #5 3.055 0.035 0.197 -0.162 0.000 3.563 0.030
H9 #19 C5 #9 2.671 0.501 0.888 -0.387 0.000 3.599 0.028
H9 #19 C7 #10 2.849 0.226 0.492 -0.266 0.000 3.633 0.027
H9 #19 H5 #18 2.494 0.047 0.181 -0.134 0.000 2.970 0.022
H101 #20 O8 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H101 #20 N6 #5 3.401 -0.027 0.054 -0.081 0.000 3.563 0.030
H101 #20 C4 #8 2.775 0.525 0.896 -0.371 0.000 3.793 0.025
H101 #20 C7 #10 3.890 -0.024 0.011 -0.035 0.000 3.633 0.027
H101 #20 C14 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H101 #20 H4 #17 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H101 #20 H5 #18 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H101 #20 H9 #19 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H102 #21 S1 #1 4.316 -0.034 0.010 -0.044 0.000 3.841 0.047
H102 #21 O8 #2 2.655 0.217 0.521 -0.304 0.000 3.325 0.035
H102 #21 N6 #5 2.778 0.268 0.567 -0.299 0.000 3.563 0.030
H102 #21 C3 #7 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025
H102 #21 C4 #8 2.676 0.799 1.267 -0.468 0.000 3.793 0.025
H102 #21 C7 #10 3.041 0.065 0.240 -0.175 0.000 3.633 0.027
H102 #21 C14 #14 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H102 #21 H4 #17 2.926 -0.021 0.026 -0.048 0.000 2.970 0.022
H102 #21 H5 #18 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H102 #21 H9 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H111 #22 S1 #1 3.016 0.383 0.837 -0.454 0.000 3.841 0.047
H111 #22 O13 #4 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036
H111 #22 N6 #5 2.910 0.121 0.342 -0.222 0.000 3.563 0.030
H111 #22 C3 #7 2.801 0.467 0.816 -0.350 0.000 3.793 0.025
H111 #22 C4 #8 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H111 #22 C5 #9 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H111 #22 C7 #10 3.343 -0.016 0.078 -0.094 0.000 3.633 0.027
H111 #22 H2 #15 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H112 #23 S1 #1 3.757 -0.047 0.063 -0.109 0.000 3.841 0.047
H112 #23 C3 #7 2.766 0.544 0.923 -0.379 0.000 3.793 0.025
H112 #23 C4 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H112 #23 H2 #15 2.502 0.043 0.175 -0.131 0.000 2.970 0.022
H112 #23 H3 #16 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H113 #24 S1 #1 2.933 0.579 1.122 -0.544 0.000 3.841 0.047
H113 #24 N6 #5 3.711 -0.028 0.018 -0.046 0.000 3.563 0.030
H113 #24 C3 #7 3.466 -0.012 0.076 -0.089 0.000 3.793 0.025
H113 #24 H2 #15 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H141 #25 O8 #2 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035
H141 #25 C10 #12 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H141 #25 H9 #19 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H141 #25 H101 #20 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H141 #25 H102 #21 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022
H142 #26 O8 #2 2.631 0.252 0.575 -0.323 0.000 3.325 0.035
H142 #26 C10 #12 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H142 #26 H9 #19 2.469 0.060 0.203 -0.143 0.000 2.970 0.022
H143 #27 O8 #2 2.650 0.223 0.531 -0.308 0.000 3.325 0.035
H143 #27 C7 #10 3.872 -0.024 0.012 -0.036 0.000 3.633 0.027
H143 #27 C10 #12 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H143 #27 H9 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H143 #27 H101 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H143 #27 H102 #21 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIZJAW
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 SI3 #2 19 SI20 #3 19 SI40 #4 19
CL2 #5 12 CL4 #6 12 C2 #7 20 C4 #8 20
C11 #9 1 C12 #10 1 C21 #11 1 C22 #12 1
C23 #13 1 C31 #14 1 C32 #15 1 C41 #16 1
C42 #17 1 C43 #18 1 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5
H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5
H27 #45 5 H28 #46 5 H29 #47 5 H30 #48 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI SI3 #2 SI SI20 #3 SI SI40 #4 SI
CL2 #5 CL CL4 #6 CL C2 #7 CR4R C4 #8 CR4R
C11 #9 CR C12 #10 CR C21 #11 CR C22 #12 CR
C23 #13 CR C31 #14 CR C32 #15 CR C41 #16 CR
C42 #17 CR C43 #18 CR H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC
H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC
H27 #45 HC H28 #46 HC H29 #47 HC H30 #48 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.387 SI3 #2 0.387 SI20 #3 0.354 SI40 #4 0.354
CL2 #5 -0.290 CL4 #6 -0.290 C2 #7 -0.049 C4 #8 -0.049
C11 #9 -0.081 C12 #10 -0.081 C21 #11 -0.081 C22 #12 -0.081
C23 #13 -0.081 C31 #14 -0.081 C32 #15 -0.081 C41 #16 -0.081
C42 #17 -0.081 C43 #18 -0.081 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 SI3 #2 0.000 SI20 #3 0.000 SI40 #4 0.000
CL2 #5 0.000 CL4 #6 0.000 C2 #7 0.000 C4 #8 0.000
C11 #9 0.000 C12 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C31 #14 0.000 C32 #15 0.000 C41 #16 0.000
C42 #17 0.000 C43 #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.48409
Bond Stretching 2.09548
Angle Bending 7.83023
Out-of-Plane Bending 0.00000
Stretch-Bend -2.26260
Bond Torsion
Rotatable Bonds 0.24559
Ring Bonds 4.00766
Total Torsion 4.25326
Nonbonded
vdW Repulsion 45.70113
vdW Attraction -46.28071
Net vdW -0.57958
Electrostatic -3.85269
RMS gradient = 1.23E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288
SI1 #1 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288
SI1 #1 C11 #9 19 1 0 1.845 1.830 0.015 0.044 2.866
SI1 #1 C12 #10 19 1 0 1.836 1.830 0.006 0.006 2.866
SI3 #2 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288
SI3 #2 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288
SI3 #2 C31 #14 19 1 0 1.845 1.830 0.015 0.044 2.866
SI3 #2 C32 #15 19 1 0 1.836 1.830 0.006 0.006 2.866
SI20 #3 C2 #7 19 20 0 1.918 1.900 0.018 0.050 2.288
SI20 #3 C21 #11 19 1 0 1.871 1.830 0.041 0.316 2.866
SI20 #3 C22 #12 19 1 0 1.865 1.830 0.035 0.236 2.866
SI20 #3 C23 #13 19 1 0 1.871 1.830 0.041 0.317 2.866
SI40 #4 C4 #8 19 20 0 1.918 1.900 0.018 0.050 2.288
SI40 #4 C41 #16 19 1 0 1.865 1.830 0.035 0.236 2.866
SI40 #4 C42 #17 19 1 0 1.871 1.830 0.041 0.317 2.866
SI40 #4 C43 #18 19 1 0 1.871 1.830 0.041 0.317 2.866
CL2 #5 C2 #7 12 20 0 1.769 1.751 0.018 0.063 2.859
CL4 #6 C4 #8 12 20 0 1.769 1.751 0.018 0.063 2.859
C11 #9 H1 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #9 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #9 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #10 H4 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #10 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #10 H6 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C21 #11 H7 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C21 #11 H8 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C21 #11 H9 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #12 H10 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C22 #12 H11 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C22 #12 H12 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766
C23 #13 H13 #31 1 5 0 1.094 1.093 0.001 0.001 4.766
C23 #13 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C23 #13 H15 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C31 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #14 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #14 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766
C32 #15 H19 #37 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #15 H21 #39 1 5 0 1.093 1.093 0.000 0.000 4.766
C41 #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #16 H23 #41 1 5 0 1.092 1.093 -0.001 0.000 4.766
C41 #16 H24 #42 1 5 0 1.092 1.093 -0.001 0.000 4.766
C42 #17 H25 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C42 #17 H26 #44 1 5 0 1.094 1.093 0.001 0.001 4.766
C42 #17 H27 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C43 #18 H28 #46 1 5 0 1.094 1.093 0.001 0.001 4.766
C43 #18 H29 #47 1 5 0 1.094 1.093 0.001 0.000 4.766
C43 #18 H30 #48 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.0955
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 SI1 #1 C4 20 19 20 4 90.909 89.931 0.978 0.017 0.802
C2 SI1 #1 C11 20 19 1 0 112.071 108.828 3.243 0.148 0.656
C2 SI1 #1 C12 20 19 1 0 115.285 108.828 6.457 0.572 0.656
C4 SI1 #1 C11 20 19 1 0 112.071 108.828 3.243 0.148 0.656
C4 SI1 #1 C12 20 19 1 0 115.288 108.828 6.460 0.573 0.656
C11 SI1 #1 C12 1 19 1 0 110.099 113.339 -3.240 0.145 0.616
C2 SI3 #2 C4 20 19 20 4 90.910 89.931 0.979 0.017 0.802
C2 SI3 #2 C31 20 19 1 0 112.074 108.828 3.246 0.148 0.656
C2 SI3 #2 C32 20 19 1 0 115.283 108.828 6.455 0.572 0.656
C4 SI3 #2 C31 20 19 1 0 112.073 108.828 3.245 0.148 0.656
C4 SI3 #2 C32 20 19 1 0 115.283 108.828 6.455 0.572 0.656
C31 SI3 #2 C32 1 19 1 0 110.100 113.339 -3.239 0.145 0.616
C2 SI20 #3 C21 20 19 1 0 108.881 108.828 0.053 0.000 0.656
C2 SI20 #3 C22 20 19 1 0 111.871 108.828 3.043 0.130 0.656
C2 SI20 #3 C23 20 19 1 0 108.881 108.828 0.053 0.000 0.656
C21 SI20 #3 C22 1 19 1 0 108.454 113.339 -4.885 0.333 0.616
C21 SI20 #3 C23 1 19 1 0 110.299 113.339 -3.040 0.127 0.616
C22 SI20 #3 C23 1 19 1 0 108.452 113.339 -4.887 0.333 0.616
C4 SI40 #4 C41 20 19 1 0 111.870 108.828 3.042 0.130 0.656
C4 SI40 #4 C42 20 19 1 0 108.881 108.828 0.053 0.000 0.656
C4 SI40 #4 C43 20 19 1 0 108.879 108.828 0.051 0.000 0.656
C41 SI40 #4 C42 1 19 1 0 108.455 113.339 -4.884 0.333 0.616
C41 SI40 #4 C43 1 19 1 0 108.455 113.339 -4.884 0.333 0.616
C42 SI40 #4 C43 1 19 1 0 110.299 113.339 -3.040 0.127 0.616
SI1 C2 #7 SI3 19 20 19 4 87.103 88.477 -1.374 0.038 0.921
SI1 C2 #7 SI20 19 20 19 0 125.233 122.298 2.935 0.105 0.567
SI1 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973
SI3 C2 #7 SI20 19 20 19 0 125.232 122.298 2.934 0.105 0.567
SI3 C2 #7 CL2 19 20 12 0 106.894 105.821 1.073 0.024 0.973
SI20 C2 #7 CL2 19 20 12 0 103.613 105.821 -2.208 0.106 0.973
SI1 C4 #8 SI3 19 20 19 4 87.104 88.477 -1.373 0.038 0.921
SI1 C4 #8 SI40 19 20 19 0 125.233 122.298 2.935 0.105 0.567
SI1 C4 #8 CL4 19 20 12 0 106.891 105.821 1.070 0.024 0.973
SI3 C4 #8 SI40 19 20 19 0 125.235 122.298 2.937 0.105 0.567
SI3 C4 #8 CL4 19 20 12 0 106.894 105.821 1.073 0.024 0.973
SI40 C4 #8 CL4 19 20 12 0 103.612 105.821 -2.209 0.106 0.973
SI1 C11 #9 H1 19 1 5 0 110.927 113.195 -2.268 0.052 0.450
SI1 C11 #9 H2 19 1 5 0 110.924 113.195 -2.271 0.052 0.450
SI1 C11 #9 H3 19 1 5 0 112.743 113.195 -0.452 0.002 0.450
H1 C11 #9 H2 5 1 5 0 106.833 108.836 -2.003 0.046 0.516
H1 C11 #9 H3 5 1 5 0 107.574 108.836 -1.262 0.018 0.516
H2 C11 #9 H3 5 1 5 0 107.577 108.836 -1.259 0.018 0.516
SI1 C12 #10 H4 19 1 5 0 110.849 113.195 -2.346 0.055 0.450
SI1 C12 #10 H5 19 1 5 0 110.851 113.195 -2.344 0.055 0.450
SI1 C12 #10 H6 19 1 5 0 113.740 113.195 0.545 0.003 0.450
H4 C12 #10 H5 5 1 5 0 107.088 108.836 -1.748 0.035 0.516
H4 C12 #10 H6 5 1 5 0 106.993 108.836 -1.843 0.039 0.516
H5 C12 #10 H6 5 1 5 0 106.993 108.836 -1.843 0.039 0.516
SI20 C21 #11 H7 19 1 5 0 110.427 113.195 -2.768 0.077 0.450
SI20 C21 #11 H8 19 1 5 0 111.511 113.195 -1.684 0.028 0.450
SI20 C21 #11 H9 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
H7 C21 #11 H8 5 1 5 0 107.749 108.836 -1.087 0.013 0.516
H7 C21 #11 H9 5 1 5 0 107.904 108.836 -0.932 0.010 0.516
H8 C21 #11 H9 5 1 5 0 108.177 108.836 -0.659 0.005 0.516
SI20 C22 #12 H10 19 1 5 0 111.898 113.195 -1.297 0.017 0.450
SI20 C22 #12 H11 19 1 5 0 109.957 113.195 -3.238 0.106 0.450
SI20 C22 #12 H12 19 1 5 0 111.895 113.195 -1.300 0.017 0.450
H10 C22 #12 H11 5 1 5 0 107.197 108.836 -1.639 0.031 0.516
H10 C22 #12 H12 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H11 C22 #12 H12 5 1 5 0 107.196 108.836 -1.640 0.031 0.516
SI20 C23 #13 H13 19 1 5 0 110.427 113.195 -2.768 0.077 0.450
SI20 C23 #13 H14 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
SI20 C23 #13 H15 19 1 5 0 111.509 113.195 -1.686 0.028 0.450
H13 C23 #13 H14 5 1 5 0 107.908 108.836 -0.928 0.010 0.516
H13 C23 #13 H15 5 1 5 0 107.747 108.836 -1.089 0.014 0.516
H14 C23 #13 H15 5 1 5 0 108.179 108.836 -0.657 0.005 0.516
SI3 C31 #14 H16 19 1 5 0 110.928 113.195 -2.267 0.052 0.450
SI3 C31 #14 H17 19 1 5 0 110.926 113.195 -2.269 0.052 0.450
SI3 C31 #14 H18 19 1 5 0 112.742 113.195 -0.453 0.002 0.450
H16 C31 #14 H17 5 1 5 0 106.833 108.836 -2.003 0.046 0.516
H16 C31 #14 H18 5 1 5 0 107.574 108.836 -1.262 0.018 0.516
H17 C31 #14 H18 5 1 5 0 107.574 108.836 -1.262 0.018 0.516
SI3 C32 #15 H19 19 1 5 0 110.848 113.195 -2.347 0.055 0.450
SI3 C32 #15 H20 19 1 5 0 110.848 113.195 -2.347 0.055 0.450
SI3 C32 #15 H21 19 1 5 0 113.745 113.195 0.550 0.003 0.450
H19 C32 #15 H20 5 1 5 0 107.087 108.836 -1.749 0.035 0.516
H19 C32 #15 H21 5 1 5 0 106.992 108.836 -1.844 0.039 0.516
H20 C32 #15 H21 5 1 5 0 106.994 108.836 -1.842 0.039 0.516
SI40 C41 #16 H22 19 1 5 0 109.957 113.195 -3.238 0.106 0.450
SI40 C41 #16 H23 19 1 5 0 111.896 113.195 -1.299 0.017 0.450
SI40 C41 #16 H24 19 1 5 0 111.899 113.195 -1.296 0.017 0.450
H22 C41 #16 H23 5 1 5 0 107.197 108.836 -1.639 0.031 0.516
H22 C41 #16 H24 5 1 5 0 107.197 108.836 -1.639 0.031 0.516
H23 C41 #16 H24 5 1 5 0 108.473 108.836 -0.363 0.001 0.516
SI40 C42 #17 H25 19 1 5 0 111.510 113.195 -1.685 0.028 0.450
SI40 C42 #17 H26 19 1 5 0 110.424 113.195 -2.771 0.077 0.450
SI40 C42 #17 H27 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
H25 C42 #17 H26 5 1 5 0 107.751 108.836 -1.085 0.013 0.516
H25 C42 #17 H27 5 1 5 0 108.182 108.836 -0.654 0.005 0.516
H26 C42 #17 H27 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
SI40 C43 #18 H28 19 1 5 0 110.426 113.195 -2.769 0.077 0.450
SI40 C43 #18 H29 19 1 5 0 111.512 113.195 -1.683 0.028 0.450
SI40 C43 #18 H30 19 1 5 0 110.935 113.195 -2.260 0.051 0.450
H28 C43 #18 H29 5 1 5 0 107.747 108.836 -1.089 0.014 0.516
H28 C43 #18 H30 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H29 C43 #18 H30 5 1 5 0 108.181 108.836 -0.655 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8302
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 SI1 #1 C4 20 19 20 4 90.909 0.978 0.004 0.003 0.300
C4 SI1 #1 C2 20 19 20 4 90.909 0.978 0.004 0.003 0.300
C2 SI1 #1 C11 20 19 1 0 112.071 3.243 0.004 0.010 0.300
C11 SI1 #1 C2 1 19 20 0 112.071 3.243 0.015 0.036 0.300
C2 SI1 #1 C12 20 19 1 0 115.285 6.457 0.004 0.020 0.300
C12 SI1 #1 C2 1 19 20 0 115.285 6.457 0.006 0.027 0.300
C4 SI1 #1 C11 20 19 1 0 112.071 3.243 0.004 0.010 0.300
C11 SI1 #1 C4 1 19 20 0 112.071 3.243 0.015 0.036 0.300
C4 SI1 #1 C12 20 19 1 0 115.288 6.460 0.004 0.020 0.300
C12 SI1 #1 C4 1 19 20 0 115.288 6.460 0.006 0.027 0.300
C11 SI1 #1 C12 1 19 1 0 110.099 -3.240 0.015 -0.036 0.300
C12 SI1 #1 C11 1 19 1 0 110.099 -3.240 0.006 -0.014 0.300
C2 SI3 #2 C4 20 19 20 4 90.910 0.979 0.004 0.003 0.300
C4 SI3 #2 C2 20 19 20 4 90.910 0.979 0.004 0.003 0.300
C2 SI3 #2 C31 20 19 1 0 112.074 3.246 0.004 0.010 0.300
C31 SI3 #2 C2 1 19 20 0 112.074 3.246 0.015 0.036 0.300
C2 SI3 #2 C32 20 19 1 0 115.283 6.455 0.004 0.020 0.300
C32 SI3 #2 C2 1 19 20 0 115.283 6.455 0.006 0.027 0.300
C4 SI3 #2 C31 20 19 1 0 112.073 3.245 0.004 0.010 0.300
C31 SI3 #2 C4 1 19 20 0 112.073 3.245 0.015 0.036 0.300
C4 SI3 #2 C32 20 19 1 0 115.283 6.455 0.004 0.020 0.300
C32 SI3 #2 C4 1 19 20 0 115.283 6.455 0.006 0.027 0.300
C31 SI3 #2 C32 1 19 1 0 110.100 -3.239 0.015 -0.036 0.300
C32 SI3 #2 C31 1 19 1 0 110.100 -3.239 0.006 -0.014 0.300
C2 SI20 #3 C21 20 19 1 0 108.881 0.053 0.018 0.001 0.300
C21 SI20 #3 C2 1 19 20 0 108.881 0.053 0.041 0.002 0.300
C2 SI20 #3 C22 20 19 1 0 111.871 3.043 0.018 0.041 0.300
C22 SI20 #3 C2 1 19 20 0 111.871 3.043 0.035 0.080 0.300
C2 SI20 #3 C23 20 19 1 0 108.881 0.053 0.018 0.001 0.300
C23 SI20 #3 C2 1 19 20 0 108.881 0.053 0.041 0.002 0.300
C21 SI20 #3 C22 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300
C22 SI20 #3 C21 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300
C21 SI20 #3 C23 1 19 1 0 110.299 -3.040 0.041 -0.093 0.300
C23 SI20 #3 C21 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300
C22 SI20 #3 C23 1 19 1 0 108.452 -4.887 0.035 -0.129 0.300
C23 SI20 #3 C22 1 19 1 0 108.452 -4.887 0.041 -0.150 0.300
C4 SI40 #4 C41 20 19 1 0 111.870 3.042 0.018 0.041 0.300
C41 SI40 #4 C4 1 19 20 0 111.870 3.042 0.035 0.080 0.300
C4 SI40 #4 C42 20 19 1 0 108.881 0.053 0.018 0.001 0.300
C42 SI40 #4 C4 1 19 20 0 108.881 0.053 0.041 0.002 0.300
C4 SI40 #4 C43 20 19 1 0 108.879 0.051 0.018 0.001 0.300
C43 SI40 #4 C4 1 19 20 0 108.879 0.051 0.041 0.002 0.300
C41 SI40 #4 C42 1 19 1 0 108.455 -4.884 0.035 -0.129 0.300
C42 SI40 #4 C41 1 19 1 0 108.455 -4.884 0.041 -0.150 0.300
C41 SI40 #4 C43 1 19 1 0 108.455 -4.884 0.035 -0.129 0.300
C43 SI40 #4 C41 1 19 1 0 108.455 -4.884 0.041 -0.150 0.300
C42 SI40 #4 C43 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300
C43 SI40 #4 C42 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300
SI1 C2 #7 SI3 19 20 19 4 87.103 -1.374 0.004 -0.007 0.500
SI3 C2 #7 SI1 19 20 19 4 87.103 -1.374 0.004 -0.007 0.500
SI1 C2 #7 SI20 19 20 19 0 125.233 2.935 0.004 0.015 0.500
SI20 C2 #7 SI1 19 20 19 0 125.233 2.935 0.018 0.065 0.500
SI1 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500
CL2 C2 #7 SI1 12 20 19 0 106.893 1.072 0.018 0.024 0.500
SI3 C2 #7 SI20 19 20 19 0 125.232 2.934 0.004 0.015 0.500
SI20 C2 #7 SI3 19 20 19 0 125.232 2.934 0.018 0.065 0.500
SI3 C2 #7 CL2 19 20 12 0 106.894 1.073 0.004 0.006 0.500
CL2 C2 #7 SI3 12 20 19 0 106.894 1.073 0.018 0.024 0.500
SI20 C2 #7 CL2 19 20 12 0 103.613 -2.208 0.018 -0.049 0.500
CL2 C2 #7 SI20 12 20 19 0 103.613 -2.208 0.018 -0.049 0.500
SI1 C4 #8 SI3 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500
SI3 C4 #8 SI1 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500
SI1 C4 #8 SI40 19 20 19 0 125.233 2.935 0.004 0.015 0.500
SI40 C4 #8 SI1 19 20 19 0 125.233 2.935 0.018 0.065 0.500
SI1 C4 #8 CL4 19 20 12 0 106.891 1.070 0.004 0.006 0.500
CL4 C4 #8 SI1 12 20 19 0 106.891 1.070 0.018 0.024 0.500
SI3 C4 #8 SI40 19 20 19 0 125.235 2.937 0.004 0.015 0.500
SI40 C4 #8 SI3 19 20 19 0 125.235 2.937 0.018 0.065 0.500
SI3 C4 #8 CL4 19 20 12 0 106.894 1.073 0.004 0.006 0.500
CL4 C4 #8 SI3 12 20 19 0 106.894 1.073 0.018 0.024 0.500
SI40 C4 #8 CL4 19 20 12 0 103.612 -2.209 0.018 -0.049 0.500
CL4 C4 #8 SI40 12 20 19 0 103.612 -2.209 0.018 -0.050 0.500
SI1 C11 #9 H1 19 1 5 0 110.927 -2.268 0.015 -0.030 0.350
H1 C11 #9 SI1 5 1 19 0 110.927 -2.268 0.002 0.000 0.050
SI1 C11 #9 H2 19 1 5 0 110.924 -2.271 0.015 -0.030 0.350
H2 C11 #9 SI1 5 1 19 0 110.924 -2.271 0.002 0.000 0.050
SI1 C11 #9 H3 19 1 5 0 112.743 -0.452 0.015 -0.006 0.350
H3 C11 #9 SI1 5 1 19 0 112.743 -0.452 0.000 0.000 0.050
H1 C11 #9 H2 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115
H2 C11 #9 H1 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115
H1 C11 #9 H3 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115
H3 C11 #9 H1 5 1 5 0 107.574 -1.262 0.000 0.000 0.115
H2 C11 #9 H3 5 1 5 0 107.577 -1.259 0.002 -0.001 0.115
H3 C11 #9 H2 5 1 5 0 107.577 -1.259 0.000 0.000 0.115
SI1 C12 #10 H4 19 1 5 0 110.849 -2.346 0.006 -0.011 0.350
H4 C12 #10 SI1 5 1 19 0 110.849 -2.346 0.002 -0.001 0.050
SI1 C12 #10 H5 19 1 5 0 110.851 -2.344 0.006 -0.011 0.350
H5 C12 #10 SI1 5 1 19 0 110.851 -2.344 0.002 -0.001 0.050
SI1 C12 #10 H6 19 1 5 0 113.740 0.545 0.006 0.003 0.350
H6 C12 #10 SI1 5 1 19 0 113.740 0.545 0.001 0.000 0.050
H4 C12 #10 H5 5 1 5 0 107.088 -1.748 0.002 -0.001 0.115
H5 C12 #10 H4 5 1 5 0 107.088 -1.748 0.002 -0.001 0.115
H4 C12 #10 H6 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115
H6 C12 #10 H4 5 1 5 0 106.993 -1.843 0.001 0.000 0.115
H5 C12 #10 H6 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115
H6 C12 #10 H5 5 1 5 0 106.993 -1.843 0.001 0.000 0.115
SI20 C21 #11 H7 19 1 5 0 110.427 -2.768 0.041 -0.099 0.350
H7 C21 #11 SI20 5 1 19 0 110.427 -2.768 0.001 0.000 0.050
SI20 C21 #11 H8 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350
H8 C21 #11 SI20 5 1 19 0 111.511 -1.684 0.001 0.000 0.050
SI20 C21 #11 H9 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H9 C21 #11 SI20 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
H7 C21 #11 H8 5 1 5 0 107.749 -1.087 0.001 0.000 0.115
H8 C21 #11 H7 5 1 5 0 107.749 -1.087 0.001 0.000 0.115
H7 C21 #11 H9 5 1 5 0 107.904 -0.932 0.001 0.000 0.115
H9 C21 #11 H7 5 1 5 0 107.904 -0.932 0.001 0.000 0.115
H8 C21 #11 H9 5 1 5 0 108.177 -0.659 0.001 0.000 0.115
H9 C21 #11 H8 5 1 5 0 108.177 -0.659 0.001 0.000 0.115
SI20 C22 #12 H10 19 1 5 0 111.898 -1.297 0.035 -0.040 0.350
H10 C22 #12 SI20 5 1 19 0 111.898 -1.297 -0.001 0.000 0.050
SI20 C22 #12 H11 19 1 5 0 109.957 -3.238 0.035 -0.100 0.350
H11 C22 #12 SI20 5 1 19 0 109.957 -3.238 0.002 -0.001 0.050
SI20 C22 #12 H12 19 1 5 0 111.895 -1.300 0.035 -0.040 0.350
H12 C22 #12 SI20 5 1 19 0 111.895 -1.300 -0.001 0.000 0.050
H10 C22 #12 H11 5 1 5 0 107.197 -1.639 -0.001 0.000 0.115
H11 C22 #12 H10 5 1 5 0 107.197 -1.639 0.002 -0.001 0.115
H10 C22 #12 H12 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115
H12 C22 #12 H10 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115
H11 C22 #12 H12 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115
H12 C22 #12 H11 5 1 5 0 107.196 -1.640 -0.001 0.000 0.115
SI20 C23 #13 H13 19 1 5 0 110.427 -2.768 0.041 -0.099 0.350
H13 C23 #13 SI20 5 1 19 0 110.427 -2.768 0.001 0.000 0.050
SI20 C23 #13 H14 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H14 C23 #13 SI20 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
SI20 C23 #13 H15 19 1 5 0 111.509 -1.686 0.041 -0.061 0.350
H15 C23 #13 SI20 5 1 19 0 111.509 -1.686 0.001 0.000 0.050
H13 C23 #13 H14 5 1 5 0 107.908 -0.928 0.001 0.000 0.115
H14 C23 #13 H13 5 1 5 0 107.908 -0.928 0.001 0.000 0.115
H13 C23 #13 H15 5 1 5 0 107.747 -1.089 0.001 0.000 0.115
H15 C23 #13 H13 5 1 5 0 107.747 -1.089 0.001 0.000 0.115
H14 C23 #13 H15 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
H15 C23 #13 H14 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
SI3 C31 #14 H16 19 1 5 0 110.928 -2.267 0.015 -0.030 0.350
H16 C31 #14 SI3 5 1 19 0 110.928 -2.267 0.002 0.000 0.050
SI3 C31 #14 H17 19 1 5 0 110.926 -2.269 0.015 -0.030 0.350
H17 C31 #14 SI3 5 1 19 0 110.926 -2.269 0.002 0.000 0.050
SI3 C31 #14 H18 19 1 5 0 112.742 -0.453 0.015 -0.006 0.350
H18 C31 #14 SI3 5 1 19 0 112.742 -0.453 0.000 0.000 0.050
H16 C31 #14 H17 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115
H17 C31 #14 H16 5 1 5 0 106.833 -2.003 0.002 -0.001 0.115
H16 C31 #14 H18 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115
H18 C31 #14 H16 5 1 5 0 107.574 -1.262 0.000 0.000 0.115
H17 C31 #14 H18 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115
H18 C31 #14 H17 5 1 5 0 107.574 -1.262 0.000 0.000 0.115
SI3 C32 #15 H19 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350
H19 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050
SI3 C32 #15 H20 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350
H20 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050
SI3 C32 #15 H21 19 1 5 0 113.745 0.550 0.006 0.003 0.350
H21 C32 #15 SI3 5 1 19 0 113.745 0.550 0.000 0.000 0.050
H19 C32 #15 H20 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H20 C32 #15 H19 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H19 C32 #15 H21 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115
H21 C32 #15 H19 5 1 5 0 106.992 -1.844 0.000 0.000 0.115
H20 C32 #15 H21 5 1 5 0 106.994 -1.842 0.002 -0.001 0.115
H21 C32 #15 H20 5 1 5 0 106.994 -1.842 0.000 0.000 0.115
SI40 C41 #16 H22 19 1 5 0 109.957 -3.238 0.035 -0.100 0.350
H22 C41 #16 SI40 5 1 19 0 109.957 -3.238 0.002 -0.001 0.050
SI40 C41 #16 H23 19 1 5 0 111.896 -1.299 0.035 -0.040 0.350
H23 C41 #16 SI40 5 1 19 0 111.896 -1.299 -0.001 0.000 0.050
SI40 C41 #16 H24 19 1 5 0 111.899 -1.296 0.035 -0.040 0.350
H24 C41 #16 SI40 5 1 19 0 111.899 -1.296 -0.001 0.000 0.050
H22 C41 #16 H23 5 1 5 0 107.197 -1.639 0.002 -0.001 0.115
H23 C41 #16 H22 5 1 5 0 107.197 -1.639 -0.001 0.000 0.115
H22 C41 #16 H24 5 1 5 0 107.197 -1.639 0.002 -0.001 0.115
H24 C41 #16 H22 5 1 5 0 107.197 -1.639 -0.001 0.000 0.115
H23 C41 #16 H24 5 1 5 0 108.473 -0.363 -0.001 0.000 0.115
H24 C41 #16 H23 5 1 5 0 108.473 -0.363 -0.001 0.000 0.115
SI40 C42 #17 H25 19 1 5 0 111.510 -1.685 0.041 -0.060 0.350
H25 C42 #17 SI40 5 1 19 0 111.510 -1.685 0.001 0.000 0.050
SI40 C42 #17 H26 19 1 5 0 110.424 -2.771 0.041 -0.099 0.350
H26 C42 #17 SI40 5 1 19 0 110.424 -2.771 0.001 0.000 0.050
SI40 C42 #17 H27 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H27 C42 #17 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
H25 C42 #17 H26 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H26 C42 #17 H25 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H25 C42 #17 H27 5 1 5 0 108.182 -0.654 0.001 0.000 0.115
H27 C42 #17 H25 5 1 5 0 108.182 -0.654 0.001 0.000 0.115
H26 C42 #17 H27 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H27 C42 #17 H26 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
SI40 C43 #18 H28 19 1 5 0 110.426 -2.769 0.041 -0.099 0.350
H28 C43 #18 SI40 5 1 19 0 110.426 -2.769 0.001 0.000 0.050
SI40 C43 #18 H29 19 1 5 0 111.512 -1.683 0.041 -0.060 0.350
H29 C43 #18 SI40 5 1 19 0 111.512 -1.683 0.001 0.000 0.050
SI40 C43 #18 H30 19 1 5 0 110.935 -2.260 0.041 -0.081 0.350
H30 C43 #18 SI40 5 1 19 0 110.935 -2.260 0.001 0.000 0.050
H28 C43 #18 H29 5 1 5 0 107.747 -1.089 0.001 0.000 0.115
H29 C43 #18 H28 5 1 5 0 107.747 -1.089 0.001 0.000 0.115
H28 C43 #18 H30 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H30 C43 #18 H28 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H29 C43 #18 H30 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H30 C43 #18 H29 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.2626
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C2 #7 SI3 #2 C4 19 20 19 20 4 15.005 0.153 0.000 0.000 0.179
SI1 C2 #7 SI3 #2 C31 19 20 19 1 0 -99.326 0.131 0.000 0.000 0.179
SI1 C2 #7 SI3 #2 C32 19 20 19 1 0 133.684 0.157 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C21 19 20 19 1 0 -62.338 0.001 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C22 19 20 19 1 0 57.516 0.001 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C23 19 20 19 1 0 177.366 0.001 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C2 19 20 19 20 4 -15.005 0.153 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C31 19 20 19 1 0 99.327 0.131 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C32 19 20 19 1 0 -133.684 0.157 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C41 19 20 19 1 0 -57.519 0.001 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C42 19 20 19 1 0 62.335 0.001 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C43 19 20 19 1 0 -177.371 0.001 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C4 19 20 19 20 4 -15.004 0.153 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C11 19 20 19 1 0 99.324 0.131 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C12 19 20 19 1 0 -133.689 0.157 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C21 19 20 19 1 0 -177.367 0.001 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C22 19 20 19 1 0 -57.514 0.001 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C23 19 20 19 1 0 62.337 0.001 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C2 19 20 19 20 4 15.005 0.153 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C11 19 20 19 1 0 -99.323 0.131 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C12 19 20 19 1 0 133.686 0.157 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C41 19 20 19 1 0 57.515 0.001 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C42 19 20 19 1 0 177.368 0.001 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C43 19 20 19 1 0 -62.337 0.001 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C4 19 20 19 20 0 -147.182 0.103 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C11 19 20 19 1 0 -32.854 0.076 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C12 19 20 19 1 0 94.133 0.109 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C4 19 20 19 20 0 147.184 0.103 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C31 19 20 19 1 0 32.853 0.076 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C32 19 20 19 1 0 -94.137 0.109 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C2 19 20 19 20 0 147.187 0.103 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C11 19 20 19 1 0 32.859 0.076 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C12 19 20 19 1 0 -94.132 0.109 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C2 19 20 19 20 0 -147.185 0.103 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C31 19 20 19 1 0 -32.854 0.076 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C32 19 20 19 1 0 94.136 0.109 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C4 12 20 19 20 0 91.778 0.098 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C11 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C12 12 20 19 1 0 -26.906 0.104 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C4 12 20 19 20 0 -91.776 0.098 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C31 12 20 19 1 0 153.893 0.071 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C32 12 20 19 1 0 26.903 0.104 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C21 12 20 19 1 0 60.147 0.000 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C22 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C23 12 20 19 1 0 -60.149 0.000 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C2 12 20 19 20 0 -91.777 0.098 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C11 12 20 19 1 0 153.895 0.071 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C12 12 20 19 1 0 26.904 0.104 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C2 12 20 19 20 0 91.774 0.098 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C31 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C32 12 20 19 1 0 -26.905 0.104 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C41 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C42 12 20 19 1 0 -60.146 0.000 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C43 12 20 19 1 0 60.149 0.000 0.000 0.000 0.179
C2 SI1 #1 C11 #9 H1 20 19 1 5 0 70.447 0.011 0.000 0.000 0.150
C2 SI1 #1 C11 #9 H2 20 19 1 5 0 -170.990 0.008 0.000 0.000 0.150
C2 SI1 #1 C11 #9 H3 20 19 1 5 0 -50.271 0.010 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H4 20 19 1 5 0 172.627 0.006 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H5 20 19 1 5 0 -68.588 0.007 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H6 20 19 1 5 0 52.020 0.006 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H16 20 19 1 5 0 170.987 0.008 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H17 20 19 1 5 0 -70.447 0.011 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H18 20 19 1 5 0 50.270 0.010 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H19 20 19 1 5 0 68.592 0.007 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H20 20 19 1 5 0 -172.626 0.006 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H21 20 19 1 5 0 -52.016 0.006 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H7 20 19 1 5 0 177.501 0.001 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H8 20 19 1 5 0 -62.733 0.001 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H9 20 19 1 5 0 57.917 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H10 20 19 1 5 0 60.991 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H11 20 19 1 5 0 -179.999 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H12 20 19 1 5 0 -60.991 0.000 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H13 20 19 1 5 0 -177.503 0.001 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H14 20 19 1 5 0 -57.913 0.000 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H15 20 19 1 5 0 62.736 0.001 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H1 20 19 1 5 0 170.985 0.008 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H2 20 19 1 5 0 -70.452 0.011 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H3 20 19 1 5 0 50.267 0.010 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H4 20 19 1 5 0 68.588 0.007 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H5 20 19 1 5 0 -172.627 0.006 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H6 20 19 1 5 0 -52.019 0.006 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H16 20 19 1 5 0 70.446 0.011 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H17 20 19 1 5 0 -170.988 0.008 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H18 20 19 1 5 0 -50.271 0.010 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H19 20 19 1 5 0 172.628 0.006 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H20 20 19 1 5 0 -68.590 0.007 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H21 20 19 1 5 0 52.020 0.006 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H22 20 19 1 5 0 -179.999 0.000 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H23 20 19 1 5 0 -60.989 0.000 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H24 20 19 1 5 0 60.990 0.000 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H25 20 19 1 5 0 62.736 0.001 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H26 20 19 1 5 0 -177.500 0.001 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H27 20 19 1 5 0 -57.918 0.000 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H28 20 19 1 5 0 177.501 0.001 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H29 20 19 1 5 0 -62.737 0.001 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H30 20 19 1 5 0 57.918 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H4 1 19 1 5 0 -59.394 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H5 1 19 1 5 0 59.391 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H6 1 19 1 5 0 179.999 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H1 1 19 1 5 0 -59.282 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H2 1 19 1 5 0 59.282 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H3 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H10 1 19 1 5 0 -178.905 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H11 1 19 1 5 0 -59.896 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H12 1 19 1 5 0 59.112 0.000 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H13 1 19 1 5 0 63.081 0.001 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H14 1 19 1 5 0 -177.330 0.001 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H15 1 19 1 5 0 -56.680 0.001 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H7 1 19 1 5 0 55.551 0.002 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H8 1 19 1 5 0 175.317 0.002 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H9 1 19 1 5 0 -64.033 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H13 1 19 1 5 0 -55.554 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H14 1 19 1 5 0 64.035 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H15 1 19 1 5 0 -175.315 0.002 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H7 1 19 1 5 0 -63.082 0.001 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H8 1 19 1 5 0 56.683 0.001 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H9 1 19 1 5 0 177.333 0.001 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H10 1 19 1 5 0 -59.110 0.000 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H11 1 19 1 5 0 59.900 0.000 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H12 1 19 1 5 0 178.907 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H19 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H20 1 19 1 5 0 59.391 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H21 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H16 1 19 1 5 0 -59.283 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H17 1 19 1 5 0 59.283 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H18 1 19 1 5 0 180.000 0.000 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H25 1 19 1 5 0 -175.315 0.002 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H26 1 19 1 5 0 -55.551 0.002 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H27 1 19 1 5 0 64.031 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H28 1 19 1 5 0 55.553 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H29 1 19 1 5 0 175.315 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H30 1 19 1 5 0 -64.030 0.002 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H22 1 19 1 5 0 59.898 0.000 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H23 1 19 1 5 0 178.907 0.000 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H24 1 19 1 5 0 -59.113 0.000 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H28 1 19 1 5 0 -63.084 0.001 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H29 1 19 1 5 0 56.678 0.001 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H30 1 19 1 5 0 177.333 0.001 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H22 1 19 1 5 0 -59.898 0.000 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H23 1 19 1 5 0 59.111 0.000 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H24 1 19 1 5 0 -178.909 0.000 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H25 1 19 1 5 0 -56.678 0.001 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H26 1 19 1 5 0 63.086 0.001 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H27 1 19 1 5 0 -177.333 0.001 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = 4.2533
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-4.187 -0.580 45.701 -46.281 -3.853 0.246
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
SI40 #4 SI20 #3 6.138 -0.093 0.011 -0.104 6.744 4.835 0.251
CL2 #5 SI40 #4 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229
CL4 #6 SI20 #3 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229
CL4 #6 CL2 #5 3.520 0.277 1.740 -1.463 7.822 4.089 0.276
C2 #7 SI40 #4 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107
C2 #7 CL4 #6 3.561 0.010 0.605 -0.596 0.980 4.017 0.136
C4 #8 SI20 #3 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107
C4 #8 CL2 #5 3.561 0.010 0.605 -0.595 0.980 4.017 0.136
C11 #9 SI3 #2 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107
C11 #9 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C11 #9 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C11 #9 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C11 #9 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C12 #10 SI3 #2 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107
C12 #10 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C12 #10 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C12 #10 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C12 #10 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C21 #11 SI1 #1 4.014 -0.012 0.431 -0.444 -1.909 4.490 0.107
C21 #11 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C21 #11 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C21 #11 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C21 #11 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C22 #12 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C22 #12 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C22 #12 CL2 #5 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136
C22 #12 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C23 #13 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C23 #13 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C23 #13 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C31 #14 SI1 #1 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107
C31 #14 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C31 #14 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C31 #14 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C31 #14 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C31 #14 C11 #9 3.981 -0.067 0.059 -0.126 0.534 3.938 0.068
C31 #14 C22 #12 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C31 #14 C23 #13 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C32 #15 SI1 #1 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107
C32 #15 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C32 #15 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C32 #15 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C32 #15 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C32 #15 C23 #13 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C41 #16 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C41 #16 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C41 #16 CL4 #6 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136
C41 #16 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C41 #16 C31 #14 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C42 #17 SI1 #1 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C42 #17 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C42 #17 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C42 #17 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C42 #17 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C43 #18 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C43 #18 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C43 #18 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C43 #18 C31 #14 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C43 #18 C32 #15 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
H1 #19 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H1 #19 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H1 #19 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H1 #19 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H1 #19 C21 #11 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H1 #19 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H2 #20 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H2 #20 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H2 #20 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H2 #20 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H2 #20 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H2 #20 C42 #17 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H3 #21 SI3 #2 3.535 0.113 0.347 -0.235 0.000 4.290 0.033
H3 #21 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H3 #21 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H3 #21 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #21 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #21 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H3 #21 C31 #14 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H3 #21 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H4 #22 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H4 #22 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H4 #22 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H4 #22 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H4 #22 C42 #17 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H4 #22 H2 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H5 #23 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H5 #23 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H5 #23 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H5 #23 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H5 #23 C21 #11 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H5 #23 H1 #19 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H6 #24 SI3 #2 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033
H6 #24 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H6 #24 CL4 #6 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H6 #24 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H6 #24 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H7 #25 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H7 #25 C23 #13 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H8 #26 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H8 #26 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H8 #26 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H8 #26 C23 #13 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H9 #27 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H9 #27 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H9 #27 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H9 #27 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H9 #27 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H9 #27 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H9 #27 H1 #19 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H9 #27 H5 #23 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #28 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H10 #28 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H10 #28 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H10 #28 C23 #13 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H10 #28 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H11 #29 C21 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H11 #29 C23 #13 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H11 #29 H7 #25 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H12 #30 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H12 #30 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H12 #30 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H12 #30 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H12 #30 C21 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H12 #30 H1 #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H12 #30 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H12 #30 H9 #27 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H13 #31 C21 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H13 #31 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #31 H11 #29 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H14 #32 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H14 #32 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H14 #32 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H14 #32 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H14 #32 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H14 #32 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H14 #32 H10 #28 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H15 #33 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H15 #33 CL2 #5 3.056 0.183 0.555 -0.372 0.000 3.713 0.053
H15 #33 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H15 #33 C21 #11 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H15 #33 H8 #26 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H16 #34 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H16 #34 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H16 #34 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H16 #34 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H16 #34 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H16 #34 C43 #18 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H17 #35 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H17 #35 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H17 #35 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H17 #35 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H17 #35 C23 #13 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H17 #35 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H17 #35 H10 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H17 #35 H14 #32 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H18 #36 SI1 #1 3.535 0.113 0.347 -0.234 0.000 4.290 0.033
H18 #36 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H18 #36 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H18 #36 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H18 #36 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H18 #36 C11 #9 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H18 #36 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H18 #36 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H18 #36 H3 #21 2.417 0.094 0.258 -0.164 0.000 2.970 0.022
H18 #36 H10 #28 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H19 #37 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H19 #37 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H19 #37 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H19 #37 C23 #13 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H19 #37 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H19 #37 H14 #32 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H19 #37 H17 #35 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H20 #38 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H20 #38 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H20 #38 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H20 #38 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H20 #38 C43 #18 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H20 #38 H16 #34 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H21 #39 SI1 #1 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033
H21 #39 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H21 #39 CL4 #6 2.947 0.356 0.826 -0.470 0.000 3.713 0.053
H21 #39 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H21 #39 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H22 #40 C42 #17 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H22 #40 C43 #18 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H23 #41 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H23 #41 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H23 #41 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H23 #41 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H23 #41 C43 #18 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H23 #41 H16 #34 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H23 #41 H18 #36 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H24 #42 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H24 #42 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H24 #42 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H24 #42 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H24 #42 C42 #17 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H24 #42 H2 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H24 #42 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H25 #43 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H25 #43 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H25 #43 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H25 #43 C43 #18 3.269 -0.012 0.094 -0.105 0.000 3.599 0.028
H26 #44 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H26 #44 C43 #18 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H26 #44 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H27 #45 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H27 #45 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H27 #45 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H27 #45 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H27 #45 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H27 #45 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H27 #45 H2 #20 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H27 #45 H4 #22 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H27 #45 H24 #42 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H28 #46 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H28 #46 C42 #17 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H28 #46 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H29 #47 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H29 #47 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H29 #47 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H29 #47 C42 #17 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H29 #47 H25 #43 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H30 #48 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H30 #48 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H30 #48 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H30 #48 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H30 #48 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H30 #48 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H30 #48 H16 #34 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H30 #48 H20 #38 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H30 #48 H23 #41 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIZWUD
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37
C6 #5 37 C7 #6 4 N1 #7 38 N2 #8 67
N3 #9 9 N4 #10 42 O1 #11 32 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB
C6 #5 CB C7 #6 CSP N1 #7 NPYD N2 #8 N2OX
N3 #9 N=N N4 #10 NSP O1 #11 OXN H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.282 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150
C6 #5 0.160 C7 #6 0.663 N1 #7 -0.620 N2 #8 0.868
N3 #9 -0.313 N4 #10 -0.557 O1 #11 -0.633 H3 #12 0.150
H4 #13 0.150 H5 #14 0.150 H6 #15 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 N1 #7 0.000 N2 #8 0.000
N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.42557
Bond Stretching 1.75721
Angle Bending 2.60280
Out-of-Plane Bending 0.00000
Stretch-Bend 0.85605
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 37.83448
vdW Attraction -15.63810
Net vdW 22.19637
Electrostatic 3.01314
RMS gradient = 1.62E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 37 37 0 1.391 1.374 0.017 0.112 5.573
C2 #1 N1 #7 37 38 0 1.362 1.333 0.029 0.319 5.737
C2 #1 N2 #8 37 67 1 1.478 1.430 0.048 0.715 4.725
C3 #2 C4 #3 37 37 0 1.392 1.374 0.018 0.120 5.573
C3 #2 H3 #12 37 5 0 1.086 1.084 0.002 0.001 5.306
C4 #3 C5 #4 37 37 0 1.392 1.374 0.018 0.127 5.573
C4 #3 H4 #13 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #4 C6 #5 37 37 0 1.386 1.374 0.012 0.060 5.573
C5 #4 H5 #14 37 5 0 1.085 1.084 0.001 0.000 5.306
C6 #5 N1 #7 37 38 0 1.351 1.333 0.018 0.122 5.737
C6 #5 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #6 N3 #9 4 9 1 1.333 1.338 -0.005 0.012 7.041
C7 #6 N4 #10 4 42 0 1.160 1.160 0.000 0.000 16.582
N2 #8 N3 #9 67 9 0 1.269 1.258 0.011 0.053 6.752
N2 #8 O1 #11 67 32 0 1.283 1.269 0.014 0.109 7.926
TOTAL BOND STRAIN ENERGY = 1.7572
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 N1 37 37 38 0 123.895 126.139 -2.244 0.067 0.596
C3 C2 #1 N2 37 37 67 1 120.435 114.980 5.455 0.668 1.064
N1 C2 #1 N2 38 37 67 1 115.670 109.610 6.060 0.994 1.289
C2 C3 #2 C4 37 37 37 0 117.914 119.977 -2.063 0.063 0.669
C2 C3 #2 H3 37 37 5 0 121.536 120.571 0.965 0.011 0.563
C4 C3 #2 H3 37 37 5 0 120.550 120.571 -0.021 0.000 0.563
C3 C4 #3 C5 37 37 37 0 119.470 119.977 -0.507 0.004 0.669
C3 C4 #3 H4 37 37 5 0 120.250 120.571 -0.321 0.001 0.563
C5 C4 #3 H4 37 37 5 0 120.281 120.571 -0.290 0.001 0.563
C4 C5 #4 C6 37 37 37 0 118.538 119.977 -1.439 0.031 0.669
C4 C5 #4 H5 37 37 5 0 120.910 120.571 0.339 0.001 0.563
C6 C5 #4 H5 37 37 5 0 120.551 120.571 -0.020 0.000 0.563
C5 C6 #5 N1 37 37 38 0 123.745 126.139 -2.394 0.076 0.596
C5 C6 #5 H6 37 37 5 0 120.896 120.571 0.325 0.001 0.563
N1 C6 #5 H6 38 37 5 0 115.359 115.588 -0.229 0.001 0.693
N3 C7 #6 N4 9 4 42 1 176.925 180.000 -3.075 0.111 0.537
C2 N1 #7 C6 37 38 37 0 116.438 115.406 1.032 0.025 1.085
C2 N2 #8 N3 37 67 9 1 115.693 115.979 -0.286 0.002 1.186
C2 N2 #8 O1 37 67 32 1 118.517 120.019 -1.502 0.062 1.240
N3 N2 #8 O1 9 67 32 0 125.789 125.531 0.258 0.002 1.325
C7 N3 #9 N2 4 9 67 1 112.880 108.868 4.012 0.481 1.402
TOTAL ANGLE STRAIN ENERGY = 2.6028
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 N1 37 37 38 0 123.895 -2.244 0.017 0.041 -0.424
N1 C2 #1 C3 38 37 37 0 123.895 -2.244 0.029 0.075 -0.466
C3 C2 #1 N2 37 37 67 2 120.435 5.455 0.017 0.070 0.300
N2 C2 #1 C3 67 37 37 2 120.435 5.455 0.048 0.198 0.300
N1 C2 #1 N2 38 37 67 2 115.670 6.060 0.029 0.131 0.300
N2 C2 #1 N1 67 37 38 2 115.670 6.060 0.048 0.220 0.300
C2 C3 #2 C4 37 37 37 0 117.914 -2.063 0.017 0.036 -0.411
C4 C3 #2 C2 37 37 37 0 117.914 -2.063 0.018 0.037 -0.411
C2 C3 #2 H3 37 37 5 0 121.536 0.965 0.017 0.010 0.250
H3 C3 #2 C2 5 37 37 0 121.536 0.965 0.002 0.001 0.279
C4 C3 #2 H3 37 37 5 0 120.550 -0.021 0.018 0.000 0.250
H3 C3 #2 C4 5 37 37 0 120.550 -0.021 0.002 0.000 0.279
C3 C4 #3 C5 37 37 37 0 119.470 -0.507 0.018 0.009 -0.411
C5 C4 #3 C3 37 37 37 0 119.470 -0.507 0.018 0.010 -0.411
C3 C4 #3 H4 37 37 5 0 120.250 -0.321 0.018 -0.004 0.250
H4 C4 #3 C3 5 37 37 0 120.250 -0.321 0.003 -0.001 0.279
C5 C4 #3 H4 37 37 5 0 120.281 -0.290 0.018 -0.003 0.250
H4 C4 #3 C5 5 37 37 0 120.281 -0.290 0.003 -0.001 0.279
C4 C5 #4 C6 37 37 37 0 118.538 -1.439 0.018 0.027 -0.411
C6 C5 #4 C4 37 37 37 0 118.538 -1.439 0.012 0.018 -0.411
C4 C5 #4 H5 37 37 5 0 120.910 0.339 0.018 0.004 0.250
H5 C5 #4 C4 5 37 37 0 120.910 0.339 0.001 0.000 0.279
C6 C5 #4 H5 37 37 5 0 120.551 -0.020 0.012 0.000 0.250
H5 C5 #4 C6 5 37 37 0 120.551 -0.020 0.001 0.000 0.279
C5 C6 #5 N1 37 37 38 0 123.745 -2.394 0.012 0.032 -0.424
N1 C6 #5 C5 38 37 37 0 123.745 -2.394 0.018 0.049 -0.466
C5 C6 #5 H6 37 37 5 0 120.896 0.325 0.012 0.003 0.250
H6 C6 #5 C5 5 37 37 0 120.896 0.325 0.003 0.001 0.279
N1 C6 #5 H6 38 37 5 0 115.359 -0.229 0.018 -0.004 0.389
H6 C6 #5 N1 5 37 38 0 115.359 -0.229 0.003 0.000 0.267
C2 N1 #7 C6 37 38 37 0 116.438 1.032 0.029 -0.025 -0.342
C6 N1 #7 C2 37 38 37 0 116.438 1.032 0.018 -0.016 -0.342
C2 N2 #8 N3 37 67 9 2 115.693 -0.286 0.048 -0.010 0.300
N3 N2 #8 C2 9 67 37 2 115.693 -0.286 0.011 -0.002 0.300
C2 N2 #8 O1 37 67 32 2 118.517 -1.502 0.048 -0.054 0.300
O1 N2 #8 C2 32 67 37 2 118.517 -1.502 0.014 -0.016 0.300
N3 N2 #8 O1 9 67 32 0 125.789 0.258 0.011 0.002 0.300
O1 N2 #8 N3 32 67 9 0 125.789 0.258 0.014 0.003 0.300
C7 N3 #9 N2 4 9 67 1 112.880 4.012 -0.005 -0.014 0.300
N2 N3 #9 C7 67 9 4 1 112.880 4.012 0.011 0.032 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8561
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 N1 N2 #8 37 37 38 67 0.000 0.000 0.035
C3 C2 N2 N1 #7 37 37 67 38 0.000 0.000 0.035
N1 C2 N2 C3 #2 38 37 67 37 0.000 0.000 0.035
C2 C3 C4 H3 #12 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #3 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #1 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #4 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #2 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015
C5 C6 N1 H6 #15 37 37 38 5 0.000 0.000 0.046
C5 C6 H6 N1 #7 37 37 5 38 0.000 0.000 0.046
N1 C6 H6 C5 #4 38 37 5 37 0.000 0.000 0.046
C2 N2 N3 O1 #11 37 67 9 32 0.000 0.000 0.070
C2 N2 O1 N3 #9 37 67 32 9 0.000 0.000 0.070
N3 N2 O1 C2 #1 9 67 32 37 0.000 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C2 N1 #7 C6 #5 C5 37 38 37 37 0 0.005 0.000 0.000 7.000 0.000
C2 N1 #7 C6 #5 H6 37 38 37 5 0 -179.999 0.000 0.000 7.000 0.000
C2 N2 #8 N3 #9 C7 37 67 9 4 0 -180.000 0.000 0.000 12.000 0.000
C3 C2 #1 N1 #7 C6 37 37 38 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C2 #1 N2 #8 N3 37 37 67 9 1 -180.000 0.000 0.000 1.800 0.000
C3 C2 #1 N2 #8 O1 37 37 67 32 1 0.003 0.000 0.000 1.800 0.000
C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C4 #3 C5 #4 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 N1 37 37 37 38 0 0.003 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 N2 37 37 37 67 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 N1 37 37 37 38 0 -0.004 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C6 C5 #4 C4 #3 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 N1 #7 C2 #1 N2 37 38 37 67 0 -179.999 0.000 0.000 7.000 0.000
C7 N3 #9 N2 #8 O1 4 9 67 32 0 -0.002 0.000 0.000 12.000 0.000
N1 C2 #1 C3 #2 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N1 C2 #1 N2 #8 N3 38 37 67 9 1 -0.005 0.000 0.000 1.800 0.000
N1 C2 #1 N2 #8 O1 38 37 67 32 1 179.998 0.000 0.000 1.800 0.000
N1 C6 #5 C5 #4 H5 38 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
N2 C2 #1 C3 #2 H3 67 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H3 C3 #2 C4 #3 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
H5 C5 #4 C6 #5 H6 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.210 22.196 37.834 -15.638 3.013 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #4 C2 #1 2.728 4.984 7.144 -2.160 -3.793 4.193 0.068
C6 #5 C3 #2 2.739 4.794 6.898 -2.103 -2.143 4.193 0.068
C7 #6 C2 #1 3.528 0.124 0.528 -0.404 13.015 4.174 0.068
C7 #6 C3 #2 4.659 -0.050 0.016 -0.066 -7.015 4.174 0.068
N1 #7 C4 #3 2.804 2.251 3.539 -1.288 8.117 3.995 0.065
N1 #7 C7 #6 3.952 -0.066 0.070 -0.136 -34.111 3.971 0.066
N2 #8 C4 #3 3.750 -0.048 0.169 -0.217 -8.534 4.035 0.067
N2 #8 C5 #4 4.205 -0.063 0.039 -0.103 -10.161 4.035 0.067
N2 #8 C6 #5 3.638 -0.019 0.245 -0.264 9.378 4.035 0.067
N3 #9 C3 #2 3.599 -0.012 0.259 -0.271 3.204 4.015 0.066
N3 #9 C6 #5 3.970 -0.066 0.077 -0.143 -4.137 4.015 0.066
N3 #9 N1 #7 2.619 2.705 4.199 -1.494 18.107 3.762 0.072
N4 #10 C2 #1 4.648 -0.044 0.011 -0.055 -11.105 4.055 0.068
N4 #10 N2 #8 3.229 0.180 0.645 -0.465 -36.732 3.866 0.072
O1 #11 C3 #2 2.796 2.042 3.250 -1.209 8.309 3.955 0.064
O1 #11 C4 #3 4.185 -0.058 0.031 -0.089 7.444 3.955 0.064
O1 #11 C7 #6 2.544 5.002 7.140 -2.138 -40.297 3.930 0.065
O1 #11 N1 #7 3.568 -0.071 0.109 -0.180 27.018 3.680 0.074
O1 #11 N4 #10 3.284 0.040 0.392 -0.352 35.122 3.767 0.072
H3 #12 C5 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #12 C6 #5 3.825 -0.024 0.022 -0.047 2.057 3.793 0.025
H3 #12 N1 #7 3.408 -0.032 0.037 -0.069 -6.698 3.450 0.032
H3 #12 N2 #8 2.730 0.305 0.625 -0.320 11.664 3.526 0.030
H3 #12 O1 #11 2.507 0.593 1.059 -0.466 -12.333 3.368 0.034
H4 #13 C2 #1 3.378 -0.001 0.104 -0.105 3.073 3.793 0.025
H4 #13 C6 #5 3.380 -0.001 0.103 -0.104 1.743 3.793 0.025
H4 #13 H3 #12 2.491 0.049 0.184 -0.135 2.205 2.970 0.022
H5 #14 C2 #1 3.812 -0.025 0.023 -0.048 3.637 3.793 0.025
H5 #14 C3 #2 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H5 #14 N1 #7 3.385 -0.032 0.041 -0.072 -6.743 3.450 0.032
H5 #14 H4 #13 2.498 0.045 0.178 -0.133 2.200 2.970 0.022
H6 #15 C2 #1 3.273 0.023 0.151 -0.128 3.170 3.793 0.025
H6 #15 C3 #2 3.825 -0.024 0.022 -0.046 -1.928 3.793 0.025
H6 #15 C4 #3 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H6 #15 H5 #14 2.496 0.046 0.180 -0.134 2.201 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIZYEP
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 4 C2 #3 2 C3 #4 2
C7 #5 37 C8 #6 37 C9 #7 37 C10 #8 37
C11 #9 37 C12 #10 37 C4 #11 1 C5 #12 1
C6 #13 1 N2 #14 40 N1 #15 42 H8 #16 5
H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5
H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H61 #27 5 H62 #28 5
H63 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CSP C2 #3 C=C C3 #4 C=C
C7 #5 CB C8 #6 CB C9 #7 CB C10 #8 CB
C11 #9 CB C12 #10 CB C4 #11 CR C5 #12 CR
C6 #13 CR N2 #14 NC=C N1 #15 NSP H8 #16 HC
H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC
H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H61 #27 HC H62 #28 HC
H63 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.331 C1 #2 0.492 C2 #3 0.037 C3 #4 0.201
C7 #5 0.028 C8 #6 -0.150 C9 #7 -0.150 C10 #8 -0.150
C11 #9 -0.150 C12 #10 -0.150 C4 #11 0.230 C5 #12 0.369
C6 #13 0.369 N2 #14 -0.838 N1 #15 -0.557 H8 #16 0.150
H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H12 #20 0.150
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000
H63 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C7 #5 0.000 C8 #6 0.000 C9 #7 0.000 C10 #8 0.000
C11 #9 0.000 C12 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 N2 #14 0.000 N1 #15 0.000 H8 #16 0.000
H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000
H63 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 47.66782
Bond Stretching 4.92278
Angle Bending 4.56678
Out-of-Plane Bending -0.08730
Stretch-Bend -1.56280
Bond Torsion
Rotatable Bonds 17.28233
Ring Bonds 0.01479
Total Torsion 17.29712
Nonbonded
vdW Repulsion 62.57253
vdW Attraction -34.19558
Net vdW 28.37694
Electrostatic -5.84570
RMS gradient = 3.10E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C3 #4 15 2 0 1.789 1.720 0.069 1.179 3.896
S1 #1 C4 #11 15 1 0 1.809 1.805 0.004 0.003 2.893
C1 #2 C2 #3 4 2 1 1.435 1.415 0.020 0.163 5.657
C1 #2 N1 #15 4 42 0 1.162 1.160 0.002 0.004 16.582
C2 #3 C3 #4 2 2 0 1.367 1.333 0.034 0.722 9.505
C2 #3 C7 #5 2 37 1 1.485 1.449 0.036 0.444 5.007
C3 #4 N2 #14 2 40 0 1.414 1.370 0.044 0.765 6.110
C7 #5 C8 #6 37 37 0 1.404 1.374 0.030 0.331 5.573
C7 #5 C12 #10 37 37 0 1.404 1.374 0.030 0.338 5.573
C8 #6 C9 #7 37 37 0 1.396 1.374 0.022 0.190 5.573
C8 #6 H8 #16 37 5 0 1.088 1.084 0.004 0.007 5.306
C9 #7 C10 #8 37 37 0 1.393 1.374 0.019 0.146 5.573
C9 #7 H9 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #8 C11 #9 37 37 0 1.394 1.374 0.020 0.150 5.573
C10 #8 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #9 C12 #10 37 37 0 1.397 1.374 0.023 0.198 5.573
C11 #9 H11 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #10 H12 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #11 H41 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #11 H42 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H43 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 N2 #14 1 40 0 1.466 1.446 0.020 0.138 4.922
C5 #12 H51 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #12 H52 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #12 H53 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #13 N2 #14 1 40 0 1.464 1.446 0.018 0.117 4.922
C6 #13 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #13 H62 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #13 H63 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 4.9228
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 S1 #1 C4 2 15 1 0 98.747 97.853 0.894 0.023 1.321
C2 C1 #2 N1 2 4 42 1 177.721 180.000 -2.279 0.054 0.474
C1 C2 #3 C3 4 2 2 1 122.611 121.053 1.558 0.048 0.902
C1 C2 #3 C7 4 2 37 2 115.228 121.093 -5.865 0.678 0.864
C3 C2 #3 C7 2 2 37 1 122.144 117.508 4.636 0.273 0.598
S1 C3 #4 C2 15 2 2 0 117.522 121.553 -4.031 0.341 0.931
S1 C3 #4 N2 15 2 40 0 118.628 128.924 -10.296 2.229 0.895
C2 C3 #4 N2 2 2 40 0 123.834 126.830 -2.996 0.155 0.773
C2 C7 #5 C8 2 37 37 1 120.677 119.695 0.982 0.015 0.712
C2 C7 #5 C12 2 37 37 1 120.489 119.695 0.794 0.010 0.712
C8 C7 #5 C12 37 37 37 0 118.813 119.977 -1.164 0.020 0.669
C7 C8 #6 C9 37 37 37 0 120.574 119.977 0.597 0.005 0.669
C7 C8 #6 H8 37 37 5 0 120.228 120.571 -0.343 0.001 0.563
C9 C8 #6 H8 37 37 5 0 119.197 120.571 -1.374 0.024 0.563
C8 C9 #7 C10 37 37 37 0 120.035 119.977 0.058 0.000 0.669
C8 C9 #7 H9 37 37 5 0 119.904 120.571 -0.667 0.006 0.563
C10 C9 #7 H9 37 37 5 0 120.061 120.571 -0.510 0.003 0.563
C9 C10 #8 C11 37 37 37 0 119.999 119.977 0.022 0.000 0.669
C9 C10 #8 H10 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C11 C10 #8 H10 37 37 5 0 120.010 120.571 -0.561 0.004 0.563
C10 C11 #9 C12 37 37 37 0 120.086 119.977 0.109 0.000 0.669
C10 C11 #9 H11 37 37 5 0 119.963 120.571 -0.608 0.005 0.563
C12 C11 #9 H11 37 37 5 0 119.950 120.571 -0.621 0.005 0.563
C7 C12 #10 C11 37 37 37 0 120.488 119.977 0.511 0.004 0.669
C7 C12 #10 H12 37 37 5 0 120.650 120.571 0.079 0.000 0.563
C11 C12 #10 H12 37 37 5 0 118.862 120.571 -1.709 0.036 0.563
S1 C4 #11 H41 15 1 5 0 110.555 109.609 0.946 0.011 0.576
S1 C4 #11 H42 15 1 5 0 109.225 109.609 -0.384 0.002 0.576
S1 C4 #11 H43 15 1 5 0 110.682 109.609 1.073 0.014 0.576
H41 C4 #11 H42 5 1 5 0 108.544 108.836 -0.292 0.001 0.516
H41 C4 #11 H43 5 1 5 0 109.279 108.836 0.443 0.002 0.516
H42 C4 #11 H43 5 1 5 0 108.502 108.836 -0.334 0.001 0.516
N2 C5 #12 H51 40 1 5 0 112.371 109.870 2.501 0.097 0.719
N2 C5 #12 H52 40 1 5 0 110.490 109.870 0.620 0.006 0.719
N2 C5 #12 H53 40 1 5 0 110.080 109.870 0.210 0.001 0.719
H51 C5 #12 H52 5 1 5 0 106.655 108.836 -2.181 0.055 0.516
H51 C5 #12 H53 5 1 5 0 108.903 108.836 0.067 0.000 0.516
H52 C5 #12 H53 5 1 5 0 108.198 108.836 -0.638 0.005 0.516
N2 C6 #13 H61 40 1 5 0 111.120 109.870 1.250 0.024 0.719
N2 C6 #13 H62 40 1 5 0 110.438 109.870 0.568 0.005 0.719
N2 C6 #13 H63 40 1 5 0 110.843 109.870 0.973 0.015 0.719
H61 C6 #13 H62 5 1 5 0 106.924 108.836 -1.912 0.042 0.516
H61 C6 #13 H63 5 1 5 0 109.196 108.836 0.360 0.001 0.516
H62 C6 #13 H63 5 1 5 0 108.195 108.836 -0.641 0.005 0.516
C3 N2 #14 C5 2 40 1 0 121.656 118.873 2.783 0.166 0.998
C3 N2 #14 C6 2 40 1 0 121.696 118.873 2.823 0.171 0.998
C5 N2 #14 C6 1 40 1 0 113.683 113.703 -0.020 0.000 1.064
TOTAL ANGLE STRAIN ENERGY = 4.5668
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 S1 #1 C4 2 15 1 0 98.747 0.894 0.069 0.047 0.300
C4 S1 #1 C3 1 15 2 0 98.747 0.894 0.004 0.002 0.300
C1 C2 #3 C3 4 2 2 2 122.611 1.558 0.020 0.024 0.300
C3 C2 #3 C1 2 2 4 2 122.611 1.558 0.034 0.039 0.300
C1 C2 #3 C7 4 2 37 3 115.228 -5.865 0.020 -0.090 0.300
C7 C2 #3 C1 37 2 4 3 115.228 -5.865 0.036 -0.161 0.300
C3 C2 #3 C7 2 2 37 2 122.144 4.636 0.034 0.056 0.143
C7 C2 #3 C3 37 2 2 2 122.144 4.636 0.036 0.073 0.172
S1 C3 #4 C2 15 2 2 0 117.522 -4.031 0.069 -0.351 0.500
C2 C3 #4 S1 2 2 15 0 117.522 -4.031 0.034 -0.102 0.300
S1 C3 #4 N2 15 2 40 0 118.628 -10.296 0.069 -0.898 0.500
N2 C3 #4 S1 40 2 15 0 118.628 -10.296 0.044 -0.338 0.300
C2 C3 #4 N2 2 2 40 0 123.834 -2.996 0.034 -0.073 0.289
N2 C3 #4 C2 40 2 2 0 123.834 -2.996 0.044 -0.128 0.390
C2 C7 #5 C8 2 37 37 1 120.677 0.982 0.036 0.029 0.321
C8 C7 #5 C2 37 37 2 1 120.677 0.982 0.030 0.017 0.235
C2 C7 #5 C12 2 37 37 1 120.489 0.794 0.036 0.023 0.321
C12 C7 #5 C2 37 37 2 1 120.489 0.794 0.030 0.014 0.235
C8 C7 #5 C12 37 37 37 0 118.813 -1.164 0.030 0.036 -0.411
C12 C7 #5 C8 37 37 37 0 118.813 -1.164 0.030 0.036 -0.411
C7 C8 #6 C9 37 37 37 0 120.574 0.597 0.030 -0.018 -0.411
C9 C8 #6 C7 37 37 37 0 120.574 0.597 0.022 -0.014 -0.411
C7 C8 #6 H8 37 37 5 0 120.228 -0.343 0.030 -0.006 0.250
H8 C8 #6 C7 5 37 37 0 120.228 -0.343 0.004 -0.001 0.279
C9 C8 #6 H8 37 37 5 0 119.197 -1.374 0.022 -0.019 0.250
H8 C8 #6 C9 5 37 37 0 119.197 -1.374 0.004 -0.004 0.279
C8 C9 #7 C10 37 37 37 0 120.035 0.058 0.022 -0.001 -0.411
C10 C9 #7 C8 37 37 37 0 120.035 0.058 0.019 -0.001 -0.411
C8 C9 #7 H9 37 37 5 0 119.904 -0.667 0.022 -0.009 0.250
H9 C9 #7 C8 5 37 37 0 119.904 -0.667 0.003 -0.001 0.279
C10 C9 #7 H9 37 37 5 0 120.061 -0.510 0.019 -0.006 0.250
H9 C9 #7 C10 5 37 37 0 120.061 -0.510 0.003 -0.001 0.279
C9 C10 #8 C11 37 37 37 0 119.999 0.022 0.019 0.000 -0.411
C11 C10 #8 C9 37 37 37 0 119.999 0.022 0.020 0.000 -0.411
C9 C10 #8 H10 37 37 5 0 119.990 -0.581 0.019 -0.007 0.250
H10 C10 #8 C9 5 37 37 0 119.990 -0.581 0.003 -0.001 0.279
C11 C10 #8 H10 37 37 5 0 120.010 -0.561 0.020 -0.007 0.250
H10 C10 #8 C11 5 37 37 0 120.010 -0.561 0.003 -0.001 0.279
C10 C11 #9 C12 37 37 37 0 120.086 0.109 0.020 -0.002 -0.411
C12 C11 #9 C10 37 37 37 0 120.086 0.109 0.023 -0.003 -0.411
C10 C11 #9 H11 37 37 5 0 119.963 -0.608 0.020 -0.008 0.250
H11 C11 #9 C10 5 37 37 0 119.963 -0.608 0.003 -0.001 0.279
C12 C11 #9 H11 37 37 5 0 119.950 -0.621 0.023 -0.009 0.250
H11 C11 #9 C12 5 37 37 0 119.950 -0.621 0.003 -0.001 0.279
C7 C12 #10 C11 37 37 37 0 120.488 0.511 0.030 -0.016 -0.411
C11 C12 #10 C7 37 37 37 0 120.488 0.511 0.023 -0.012 -0.411
C7 C12 #10 H12 37 37 5 0 120.650 0.079 0.030 0.001 0.250
H12 C12 #10 C7 5 37 37 0 120.650 0.079 0.004 0.000 0.279
C11 C12 #10 H12 37 37 5 0 118.862 -1.709 0.023 -0.024 0.250
H12 C12 #10 C11 5 37 37 0 118.862 -1.709 0.004 -0.005 0.279
S1 C4 #11 H41 15 1 5 0 110.555 0.946 0.004 0.002 0.255
H41 C4 #11 S1 5 1 15 0 110.555 0.946 0.001 0.000 0.018
S1 C4 #11 H42 15 1 5 0 109.225 -0.384 0.004 -0.001 0.255
H42 C4 #11 S1 5 1 15 0 109.225 -0.384 0.000 0.000 0.018
S1 C4 #11 H43 15 1 5 0 110.682 1.073 0.004 0.002 0.255
H43 C4 #11 S1 5 1 15 0 110.682 1.073 0.000 0.000 0.018
H41 C4 #11 H42 5 1 5 0 108.544 -0.292 0.001 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.544 -0.292 0.000 0.000 0.115
H41 C4 #11 H43 5 1 5 0 109.279 0.443 0.001 0.000 0.115
H43 C4 #11 H41 5 1 5 0 109.279 0.443 0.000 0.000 0.115
H42 C4 #11 H43 5 1 5 0 108.502 -0.334 0.000 0.000 0.115
H43 C4 #11 H42 5 1 5 0 108.502 -0.334 0.000 0.000 0.115
N2 C5 #12 H51 40 1 5 0 112.371 2.501 0.020 0.042 0.335
H51 C5 #12 N2 5 1 40 0 112.371 2.501 0.002 0.000 0.023
N2 C5 #12 H52 40 1 5 0 110.490 0.620 0.020 0.011 0.335
H52 C5 #12 N2 5 1 40 0 110.490 0.620 0.003 0.000 0.023
N2 C5 #12 H53 40 1 5 0 110.080 0.210 0.020 0.004 0.335
H53 C5 #12 N2 5 1 40 0 110.080 0.210 0.001 0.000 0.023
H51 C5 #12 H52 5 1 5 0 106.655 -2.181 0.002 -0.001 0.115
H52 C5 #12 H51 5 1 5 0 106.655 -2.181 0.003 -0.002 0.115
H51 C5 #12 H53 5 1 5 0 108.903 0.067 0.002 0.000 0.115
H53 C5 #12 H51 5 1 5 0 108.903 0.067 0.001 0.000 0.115
H52 C5 #12 H53 5 1 5 0 108.198 -0.638 0.003 -0.001 0.115
H53 C5 #12 H52 5 1 5 0 108.198 -0.638 0.001 0.000 0.115
N2 C6 #13 H61 40 1 5 0 111.120 1.250 0.018 0.019 0.335
H61 C6 #13 N2 5 1 40 0 111.120 1.250 0.002 0.000 0.023
N2 C6 #13 H62 40 1 5 0 110.438 0.568 0.018 0.009 0.335
H62 C6 #13 N2 5 1 40 0 110.438 0.568 0.003 0.000 0.023
N2 C6 #13 H63 40 1 5 0 110.843 0.973 0.018 0.015 0.335
H63 C6 #13 N2 5 1 40 0 110.843 0.973 0.002 0.000 0.023
H61 C6 #13 H62 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115
H62 C6 #13 H61 5 1 5 0 106.924 -1.912 0.003 -0.002 0.115
H61 C6 #13 H63 5 1 5 0 109.196 0.360 0.002 0.000 0.115
H63 C6 #13 H61 5 1 5 0 109.196 0.360 0.002 0.000 0.115
H62 C6 #13 H63 5 1 5 0 108.195 -0.641 0.003 -0.001 0.115
H63 C6 #13 H62 5 1 5 0 108.195 -0.641 0.002 0.000 0.115
C3 N2 #14 C5 2 40 1 0 121.656 2.783 0.044 0.091 0.300
C5 N2 #14 C3 1 40 2 0 121.656 2.783 0.020 0.042 0.300
C3 N2 #14 C6 2 40 1 0 121.696 2.823 0.044 0.093 0.300
C6 N2 #14 C3 1 40 2 0 121.696 2.823 0.018 0.039 0.300
C5 N2 #14 C6 1 40 1 0 113.683 -0.020 0.020 0.000 0.300
C6 N2 #14 C5 1 40 1 0 113.683 -0.020 0.018 0.000 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5628
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 C3 C7 #5 4 2 2 37 -1.323 0.001 0.020
C1 C2 C7 C3 #4 4 2 37 2 1.231 0.001 0.020
C3 C2 C7 C1 #2 2 2 37 4 -1.316 0.001 0.020
S1 C3 C2 N2 #14 15 2 2 40 1.207 0.001 0.020
S1 C3 N2 C2 #3 15 2 40 2 -1.220 0.001 0.020
C2 C3 N2 S1 #1 2 2 40 15 1.289 0.001 0.020
C2 C7 C8 C12 #10 2 37 37 37 -1.479 0.001 0.031
C2 C7 C12 C8 #6 2 37 37 37 1.476 0.001 0.031
C8 C7 C12 C2 #3 37 37 37 2 -1.452 0.001 0.031
C7 C8 C9 H8 #16 37 37 37 5 -0.293 0.000 0.015
C7 C8 H8 C9 #7 37 37 5 37 0.292 0.000 0.015
C9 C8 H8 C7 #5 37 37 5 37 -0.289 0.000 0.015
C8 C9 C10 H9 #17 37 37 37 5 0.201 0.000 0.015
C8 C9 H9 C10 #8 37 37 5 37 -0.201 0.000 0.015
C10 C9 H9 C8 #6 37 37 5 37 0.201 0.000 0.015
C9 C10 C11 H10 #18 37 37 37 5 0.327 0.000 0.015
C9 C10 H10 C11 #9 37 37 5 37 -0.327 0.000 0.015
C11 C10 H10 C9 #7 37 37 5 37 0.327 0.000 0.015
C10 C11 C12 H11 #19 37 37 37 5 0.322 0.000 0.015
C10 C11 H11 C12 #10 37 37 5 37 -0.322 0.000 0.015
C12 C11 H11 C10 #8 37 37 5 37 0.322 0.000 0.015
C7 C12 C11 H12 #20 37 37 37 5 0.000 0.000 0.015
C7 C12 H12 C11 #9 37 37 5 37 0.000 0.000 0.015
C11 C12 H12 C7 #5 37 37 5 37 0.000 0.000 0.015
C3 N2 C5 C6 #13 2 40 1 1 -17.518 -0.034 -0.005
C3 N2 C6 C5 #12 2 40 1 1 17.526 -0.034 -0.005
C5 N2 C6 C3 #4 1 40 1 2 -16.247 -0.029 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0873
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C3 #4 C2 #3 C1 15 2 2 4 0 3.875 0.055 0.000 12.000 0.000
S1 C3 #4 C2 #3 C7 15 2 2 37 0 -174.563 0.108 0.000 12.000 0.000
S1 C3 #4 N2 #14 C5 15 2 40 1 0 -126.788 2.373 0.000 3.700 0.000
S1 C3 #4 N2 #14 C6 15 2 40 1 0 32.494 1.068 0.000 3.700 0.000
C1 C2 #3 C3 #4 N2 4 2 2 40 0 -177.578 0.021 0.000 12.000 0.000
C1 C2 #3 C7 #5 C8 4 2 37 37 1 -116.823 1.593 0.000 2.000 0.000
C1 C2 #3 C7 #5 C12 4 2 37 37 1 61.460 1.543 0.000 2.000 0.000
C2 C3 #4 S1 #1 C4 2 2 15 1 0 -104.120 1.338 0.000 1.423 0.000
C2 C3 #4 N2 #14 C5 2 2 40 1 0 54.680 2.463 0.000 3.700 0.000
C2 C3 #4 N2 #14 C6 2 2 40 1 0 -146.038 1.155 0.000 3.700 0.000
C2 C7 #5 C8 #6 C9 2 37 37 37 0 179.123 0.002 0.000 7.000 0.000
C2 C7 #5 C8 #6 H8 2 37 37 5 0 -1.216 0.003 0.000 7.000 0.000
C2 C7 #5 C12 #10 C11 2 37 37 37 0 -179.097 0.002 0.000 7.000 0.000
C2 C7 #5 C12 #10 H12 2 37 37 5 0 0.952 0.002 0.000 7.000 0.000
C3 S1 #1 C4 #11 H41 2 15 1 5 0 59.391 0.000 0.000 0.000 0.400
C3 S1 #1 C4 #11 H42 2 15 1 5 0 178.763 0.000 0.000 0.000 0.400
C3 S1 #1 C4 #11 H43 2 15 1 5 0 -61.839 0.001 0.000 0.000 0.400
C3 C2 #3 C7 #5 C8 2 2 37 37 1 61.723 1.197 0.000 1.542 0.434
C3 C2 #3 C7 #5 C12 2 2 37 37 1 -119.994 1.591 0.000 1.542 0.434
C3 N2 #14 C5 #12 H51 2 40 1 5 0 4.129 0.247 0.000 0.000 0.250
C3 N2 #14 C5 #12 H52 2 40 1 5 0 123.119 0.248 0.000 0.000 0.250
C3 N2 #14 C5 #12 H53 2 40 1 5 0 -117.436 0.249 0.000 0.000 0.250
C3 N2 #14 C6 #13 H61 2 40 1 5 0 40.017 0.062 0.000 0.000 0.250
C3 N2 #14 C6 #13 H62 2 40 1 5 0 158.505 0.071 0.000 0.000 0.250
C3 N2 #14 C6 #13 H63 2 40 1 5 0 -81.599 0.072 0.000 0.000 0.250
C7 C2 #3 C3 #4 N2 37 2 2 40 0 3.984 0.058 0.000 12.000 0.000
C7 C8 #6 C9 #7 C10 37 37 37 37 0 -0.376 0.000 0.000 7.000 0.000
C7 C8 #6 C9 #7 H9 37 37 37 5 0 179.856 0.000 0.000 7.000 0.000
C7 C12 #10 C11 #9 C10 37 37 37 37 0 0.317 0.000 0.000 7.000 0.000
C7 C12 #10 C11 #9 H11 37 37 37 5 0 179.945 0.000 0.000 7.000 0.000
C8 C7 #5 C12 #10 C11 37 37 37 37 0 -0.782 0.001 0.000 7.000 0.000
C8 C7 #5 C12 #10 H12 37 37 37 5 0 179.267 0.001 0.000 7.000 0.000
C8 C9 #7 C10 #8 C11 37 37 37 37 0 -0.104 0.000 0.000 7.000 0.000
C8 C9 #7 C10 #8 H10 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000
C9 C8 #6 C7 #5 C12 37 37 37 37 0 0.812 0.001 0.000 7.000 0.000
C9 C10 #8 C11 #9 C12 37 37 37 37 0 0.133 0.000 0.000 7.000 0.000
C9 C10 #8 C11 #9 H11 37 37 37 5 0 -179.495 0.001 0.000 7.000 0.000
C10 C9 #7 C8 #6 H8 37 37 37 5 0 179.960 0.000 0.000 7.000 0.000
C10 C11 #9 C12 #10 H12 37 37 37 5 0 -179.732 0.000 0.000 7.000 0.000
C11 C10 #8 C9 #7 H9 37 37 37 5 0 179.663 0.000 0.000 7.000 0.000
C12 C7 #5 C8 #6 H8 37 37 37 5 0 -179.527 0.000 0.000 7.000 0.000
C12 C11 #9 C10 #8 H10 37 37 37 5 0 179.756 0.000 0.000 7.000 0.000
C4 S1 #1 C3 #4 N2 1 15 2 40 0 77.255 1.354 0.000 1.423 0.000
C5 N2 #14 C6 #13 H61 1 40 1 5 0 -159.181 0.067 0.000 0.000 0.250
C5 N2 #14 C6 #13 H62 1 40 1 5 0 -40.693 0.059 0.000 0.000 0.250
C5 N2 #14 C6 #13 H63 1 40 1 5 0 79.203 0.058 0.000 0.000 0.250
C6 N2 #14 C5 #12 H51 1 40 1 5 0 -156.682 0.082 0.000 0.000 0.250
C6 N2 #14 C5 #12 H52 1 40 1 5 0 -37.691 0.076 0.000 0.000 0.250
C6 N2 #14 C5 #12 H53 1 40 1 5 0 81.753 0.073 0.000 0.000 0.250
H8 C8 #6 C9 #7 H9 5 37 37 5 0 0.192 0.000 0.000 7.000 0.000
H9 C9 #7 C10 #8 H10 5 37 37 5 0 0.041 0.000 0.000 7.000 0.000
H10 C10 #8 C11 #9 H11 5 37 37 5 0 0.128 0.000 0.000 7.000 0.000
H11 C11 #9 C12 #10 H12 5 37 37 5 0 -0.103 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.2971
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
39.814 28.377 62.573 -34.196 -5.846 17.282
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #2 S1 #1 2.992 4.629 7.267 -2.638 -13.334 4.268 0.133
C7 #5 S1 #1 4.120 -0.126 0.220 -0.346 -0.561 4.286 0.134
C8 #6 S1 #1 4.814 -0.095 0.029 -0.125 3.389 4.286 0.134
C8 #6 C1 #2 3.532 0.121 0.522 -0.402 -5.133 4.174 0.068
C8 #6 C3 #4 3.170 0.949 1.779 -0.830 -2.332 4.193 0.068
C9 #7 C1 #2 4.714 -0.047 0.014 -0.061 -5.145 4.174 0.068
C9 #7 C2 #3 3.794 -0.024 0.236 -0.260 -0.356 4.193 0.068
C9 #7 C3 #4 4.496 -0.058 0.028 -0.086 -2.203 4.193 0.068
C10 #8 C2 #3 4.293 -0.066 0.050 -0.116 -0.420 4.193 0.068
C10 #8 C7 #5 2.808 3.787 5.586 -1.799 -0.371 4.193 0.068
C11 #9 C1 #2 4.393 -0.062 0.035 -0.097 -5.517 4.174 0.068
C11 #9 C2 #3 3.792 -0.023 0.238 -0.261 -0.356 4.193 0.068
C11 #9 C3 #4 4.787 -0.045 0.012 -0.057 -2.070 4.193 0.068
C11 #9 C8 #6 2.789 4.038 5.914 -1.876 1.974 4.193 0.068
C12 #10 S1 #1 5.116 -0.070 0.013 -0.083 3.191 4.286 0.134
C12 #10 C1 #2 3.089 1.252 2.202 -0.950 -5.857 4.174 0.068
C12 #10 C3 #4 3.572 0.099 0.484 -0.385 -2.073 4.193 0.068
C12 #10 C9 #7 2.791 4.018 5.888 -1.870 1.973 4.193 0.068
C4 #11 C1 #2 3.876 -0.061 0.118 -0.179 9.573 4.053 0.067
C4 #11 C2 #3 3.604 0.009 0.305 -0.296 0.574 4.075 0.067
C5 #12 S1 #1 3.952 -0.109 0.260 -0.370 -7.604 4.180 0.128
C5 #12 C1 #2 4.500 -0.050 0.017 -0.067 13.256 4.053 0.067
C5 #12 C2 #3 3.142 0.706 1.423 -0.717 1.054 4.075 0.067
C5 #12 C7 #5 3.136 0.727 1.454 -0.726 1.093 4.075 0.067
C5 #12 C8 #6 3.481 0.089 0.460 -0.371 -5.207 4.075 0.067
C5 #12 C9 #7 4.267 -0.062 0.037 -0.098 -4.259 4.075 0.067
C5 #12 C10 #8 4.700 -0.042 0.010 -0.052 -3.871 4.075 0.067
C5 #12 C11 #9 4.460 -0.053 0.021 -0.074 -4.076 4.075 0.067
C5 #12 C12 #10 3.715 -0.031 0.212 -0.243 -4.883 4.075 0.067
C5 #12 C4 #11 4.012 -0.067 0.053 -0.120 6.941 3.938 0.068
C6 #13 S1 #1 3.156 1.825 3.405 -1.581 -9.490 4.180 0.128
C6 #13 C2 #3 3.722 -0.033 0.207 -0.240 0.892 4.075 0.067
C6 #13 C7 #5 4.274 -0.061 0.036 -0.097 0.805 4.075 0.067
C6 #13 C8 #6 4.246 -0.062 0.039 -0.102 -4.280 4.075 0.067
C6 #13 C4 #11 3.835 -0.066 0.095 -0.161 7.255 3.938 0.068
N2 #14 C1 #2 3.774 -0.053 0.157 -0.210 -26.861 4.032 0.068
N2 #14 C7 #5 2.946 1.572 2.644 -1.071 -1.979 4.055 0.068
N2 #14 C8 #6 3.221 0.456 1.061 -0.605 12.765 4.055 0.068
N2 #14 C9 #7 4.357 -0.058 0.027 -0.085 9.475 4.055 0.068
N2 #14 C12 #10 3.972 -0.067 0.088 -0.155 10.381 4.055 0.068
N2 #14 C4 #11 3.358 0.081 0.460 -0.379 -14.091 3.914 0.070
N1 #15 S1 #1 3.672 0.027 0.615 -0.588 16.453 4.162 0.130
N1 #15 C3 #4 3.538 0.036 0.366 -0.330 -7.773 4.055 0.068
N1 #15 C7 #5 3.485 0.073 0.437 -0.364 -1.115 4.055 0.068
N1 #15 C8 #6 4.519 -0.050 0.017 -0.067 6.073 4.055 0.068
N1 #15 C12 #10 3.869 -0.061 0.123 -0.185 7.081 4.055 0.068
N1 #15 C4 #11 4.451 -0.047 0.013 -0.060 -9.452 3.914 0.070
H8 #16 C1 #2 3.760 -0.025 0.025 -0.050 6.434 3.763 0.025
H8 #16 C2 #3 2.730 0.635 1.047 -0.411 0.492 3.793 0.025
H8 #16 C3 #4 3.057 0.128 0.327 -0.199 3.222 3.793 0.025
H8 #16 C10 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #16 C11 #9 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H8 #16 C12 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H8 #16 C5 #12 3.656 -0.028 0.023 -0.051 4.961 3.599 0.028
H8 #16 C6 #13 3.744 -0.026 0.017 -0.043 4.846 3.599 0.028
H8 #16 N2 #14 3.034 0.044 0.213 -0.169 -13.537 3.563 0.030
H9 #17 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H9 #17 C11 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H9 #17 C12 #10 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H9 #17 H8 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022
H10 #18 C7 #5 3.895 -0.024 0.017 -0.041 0.359 3.793 0.025
H10 #18 C8 #6 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H10 #18 C12 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #18 H9 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H11 #19 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H11 #19 C8 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #19 C9 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H11 #19 H10 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H12 #20 C1 #2 2.989 0.168 0.392 -0.224 8.066 3.763 0.025
H12 #20 C2 #3 2.734 0.625 1.033 -0.408 0.491 3.793 0.025
H12 #20 C3 #4 3.774 -0.025 0.026 -0.051 2.618 3.793 0.025
H12 #20 C8 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H12 #20 C9 #7 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H12 #20 C10 #8 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H12 #20 N1 #15 3.589 -0.030 0.027 -0.057 -7.626 3.563 0.030
H12 #20 H11 #19 2.465 0.063 0.207 -0.145 2.228 2.970 0.022
H41 #21 C1 #2 3.506 -0.019 0.061 -0.080 0.000 3.763 0.025
H41 #21 C2 #3 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025
H41 #21 C3 #4 2.899 0.296 0.576 -0.280 0.000 3.793 0.025
H41 #21 N2 #14 3.672 -0.029 0.020 -0.049 0.000 3.563 0.030
H42 #22 C3 #4 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025
H43 #23 C2 #3 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025
H43 #23 C3 #4 2.924 0.262 0.527 -0.265 0.000 3.793 0.025
H43 #23 C5 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028
H43 #23 C6 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H43 #23 N2 #14 3.061 0.033 0.192 -0.160 0.000 3.563 0.030
H51 #24 S1 #1 4.075 -0.042 0.028 -0.070 0.000 3.929 0.044
H51 #24 C2 #3 2.912 0.277 0.550 -0.272 0.000 3.793 0.025
H51 #24 C3 #4 2.633 0.951 1.470 -0.519 0.000 3.793 0.025
H51 #24 C7 #5 2.850 0.374 0.686 -0.313 0.000 3.793 0.025
H51 #24 C8 #6 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025
H51 #24 C11 #9 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025
H51 #24 C12 #10 3.068 0.120 0.314 -0.195 0.000 3.793 0.025
H51 #24 C4 #11 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028
H51 #24 C6 #13 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H52 #25 S1 #1 4.350 -0.034 0.012 -0.046 0.000 3.929 0.044
H52 #25 C3 #4 3.251 0.029 0.163 -0.134 0.000 3.793 0.025
H52 #25 C6 #13 2.573 0.787 1.278 -0.492 0.000 3.599 0.028
H53 #26 C2 #3 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025
H53 #26 C3 #4 3.212 0.043 0.187 -0.145 0.000 3.793 0.025
H53 #26 C7 #5 3.167 0.062 0.221 -0.159 0.000 3.793 0.025
H53 #26 C8 #6 3.123 0.084 0.258 -0.174 0.000 3.793 0.025
H53 #26 C9 #7 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025
H53 #26 C12 #10 3.705 -0.024 0.033 -0.057 0.000 3.793 0.025
H53 #26 C6 #13 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H61 #27 S1 #1 3.060 0.407 0.857 -0.450 0.000 3.929 0.044
H61 #27 C2 #3 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025
H61 #27 C3 #4 2.716 0.674 1.100 -0.425 0.000 3.793 0.025
H61 #27 C5 #12 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H62 #28 S1 #1 4.242 -0.037 0.017 -0.054 0.000 3.929 0.044
H62 #28 C3 #4 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025
H62 #28 C5 #12 2.589 0.732 1.205 -0.473 0.000 3.599 0.028
H62 #28 H52 #25 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H62 #28 H53 #26 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H63 #29 S1 #1 3.140 0.269 0.651 -0.381 0.000 3.929 0.044
H63 #29 C3 #4 2.980 0.197 0.432 -0.235 0.000 3.793 0.025
H63 #29 C4 #11 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028
H63 #29 C5 #12 2.882 0.164 0.402 -0.238 0.000 3.599 0.028
H63 #29 H43 #23 2.742 -0.014 0.059 -0.073 0.000 2.970 0.022
H63 #29 H52 #25 2.631 0.002 0.097 -0.095 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CIZZUG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 9
PI PAIR ON SP2-N 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64
C5 #5 63 N6 #6 45 O7 #7 32 O8 #8 32
N9 #9 10 C10 #10 3 N11 #11 10 C12 #12 1
C13 #13 1 O14 #14 7 H4 #15 5 H11 #16 28
H121 #17 5 H122 #18 5 H131 #19 5 H132 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B
C5 #5 C5A N6 #6 NO2 O7 #7 O2N O8 #8 O2N
N9 #9 NC=O C10 #10 CONN N11 #11 NC=O C12 #12 CR
C13 #13 CR O14 #14 O=CN H4 #15 HC H11 #16 HNCO
H121 #17 HC H122 #18 HC H131 #19 HC H132 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 0.442 N3 #3 -0.565 C4 #4 0.077
C5 #5 0.120 N6 #6 0.960 O7 #7 -0.520 O8 #8 -0.520
N9 #9 -0.424 C10 #10 0.690 N11 #11 -0.730 C12 #12 0.300
C13 #13 0.300 O14 #14 -0.570 H4 #15 0.150 H11 #16 0.370
H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 O7 #7 0.000 O8 #8 0.000
N9 #9 0.000 C10 #10 0.000 N11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 H4 #15 0.000 H11 #16 0.000
H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -49.57596
Bond Stretching 1.13821
Angle Bending 16.25658
Out-of-Plane Bending -0.68174
Stretch-Bend -1.59318
Bond Torsion
Rotatable Bonds 0.05243
Ring Bonds 4.65013
Total Torsion 4.70256
Nonbonded
vdW Repulsion 28.17630
vdW Attraction -16.54658
Net vdW 11.62973
Electrostatic -81.02812
RMS gradient = 3.03E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.712 1.717 -0.005 0.006 3.589
S1 #1 C5 #5 44 63 0 1.695 1.717 -0.022 0.134 3.589
C2 #2 N3 #3 63 66 0 1.319 1.313 0.006 0.022 8.326
C2 #2 N9 #9 63 10 0 1.377 1.369 0.008 0.030 6.137
N3 #3 C4 #4 66 64 0 1.384 1.369 0.015 0.071 4.456
C4 #4 C5 #5 64 63 0 1.373 1.377 -0.004 0.009 7.118
C4 #4 H4 #15 64 5 0 1.084 1.080 0.004 0.007 5.506
C5 #5 N6 #6 63 45 0 1.427 1.411 0.016 0.092 5.119
N6 #6 O7 #7 45 32 0 1.237 1.233 0.004 0.009 9.420
N6 #6 O8 #8 45 32 0 1.239 1.233 0.006 0.020 9.420
N9 #9 C10 #10 10 3 0 1.400 1.369 0.031 0.376 5.829
N9 #9 C13 #13 10 1 0 1.447 1.436 0.011 0.037 4.664
C10 #10 N11 #11 3 10 0 1.395 1.369 0.026 0.265 5.829
C10 #10 O14 #14 3 7 0 1.219 1.222 -0.003 0.011 12.950
N11 #11 C12 #12 10 1 0 1.433 1.436 -0.003 0.002 4.664
N11 #11 H11 #16 10 28 0 1.012 1.015 -0.003 0.003 6.663
C12 #12 C13 #13 1 1 0 1.519 1.508 0.011 0.037 4.258
C12 #12 H121 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #12 H122 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #13 H132 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.1382
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.546 88.495 1.051 0.047 1.962
S1 C2 #2 N3 44 63 66 0 115.368 114.516 0.852 0.013 0.854
S1 C2 #2 N9 44 63 10 0 122.007 115.732 6.275 0.918 1.112
N3 C2 #2 N9 66 63 10 0 122.624 127.617 -4.993 0.555 0.981
C2 N3 #3 C4 63 66 64 0 109.739 103.779 5.960 0.900 1.206
N3 C4 #4 C5 66 64 63 0 114.522 111.621 2.901 0.188 1.038
N3 C4 #4 H4 66 64 5 0 119.399 120.478 -1.079 0.018 0.699
C5 C4 #4 H4 63 64 5 0 126.079 126.170 -0.091 0.000 0.501
S1 C5 #5 C4 44 63 64 0 110.824 108.480 2.344 0.101 0.853
S1 C5 #5 N6 44 63 45 0 122.231 114.633 7.598 1.348 1.125
C4 C5 #5 N6 64 63 45 0 126.945 122.725 4.220 0.356 0.940
C5 N6 #6 O7 63 45 32 0 118.442 116.765 1.677 0.081 1.335
C5 N6 #6 O8 63 45 32 0 116.141 116.765 -0.624 0.011 1.335
O7 N6 #6 O8 32 45 32 0 125.417 128.036 -2.619 0.225 1.467
C2 N9 #9 C10 63 10 3 0 126.096 115.381 10.715 2.540 1.091
C2 N9 #9 C13 63 10 1 0 123.511 122.185 1.326 0.036 0.949
C10 N9 #9 C13 3 10 1 0 110.240 119.600 -9.360 1.680 0.821
N9 C10 #10 N11 10 3 10 0 107.484 114.923 -7.439 2.057 1.612
N9 C10 #10 O14 10 3 7 0 130.623 127.152 3.471 0.234 0.907
N11 C10 #10 O14 10 3 7 0 121.888 127.152 -5.264 0.571 0.907
C10 N11 #11 C12 3 10 1 0 110.678 119.600 -8.922 1.522 0.821
C10 N11 #11 H11 3 10 28 0 118.406 120.277 -1.871 0.045 0.575
C12 N11 #11 H11 1 10 28 0 125.760 120.066 5.694 0.377 0.552
N11 C12 #12 C13 10 1 1 0 103.569 109.960 -6.391 0.982 1.050
N11 C12 #12 H121 10 1 5 0 110.647 107.646 3.001 0.143 0.740
N11 C12 #12 H122 10 1 5 0 107.837 107.646 0.191 0.001 0.740
C13 C12 #12 H121 1 1 5 0 113.460 110.549 2.911 0.116 0.636
C13 C12 #12 H122 1 1 5 0 111.428 110.549 0.879 0.011 0.636
H121 C12 #12 H122 5 1 5 0 109.631 108.836 0.795 0.007 0.516
N9 C13 #13 C12 10 1 1 0 103.901 109.960 -6.059 0.881 1.050
N9 C13 #13 H131 10 1 5 0 108.257 107.646 0.611 0.006 0.740
N9 C13 #13 H132 10 1 5 0 111.536 107.646 3.890 0.239 0.740
C12 C13 #13 H131 1 1 5 0 111.147 110.549 0.598 0.005 0.636
C12 C13 #13 H132 1 1 5 0 112.113 110.549 1.564 0.034 0.636
H131 C13 #13 H132 5 1 5 0 109.715 108.836 0.879 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 16.2566
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.546 1.051 -0.005 -0.008 0.591
C5 S1 #1 C2 63 44 63 0 89.546 1.051 -0.022 -0.035 0.591
S1 C2 #2 N3 44 63 66 0 115.368 0.852 -0.005 -0.006 0.542
N3 C2 #2 S1 66 63 44 0 115.368 0.852 0.006 0.005 0.365
S1 C2 #2 N9 44 63 10 0 122.007 6.275 -0.005 -0.038 0.500
N9 C2 #2 S1 10 63 44 0 122.007 6.275 0.008 0.039 0.300
N3 C2 #2 N9 66 63 10 0 122.624 -4.993 0.006 -0.023 0.300
N9 C2 #2 N3 10 63 66 0 122.624 -4.993 0.008 -0.031 0.300
C2 N3 #3 C4 63 66 64 0 109.739 5.960 0.006 0.020 0.213
C4 N3 #3 C2 64 66 63 0 109.739 5.960 0.015 -0.039 -0.173
N3 C4 #4 C5 66 64 63 0 114.522 2.901 0.015 0.009 0.078
C5 C4 #4 N3 63 64 66 0 114.522 2.901 -0.004 -0.005 0.171
N3 C4 #4 H4 66 64 5 0 119.399 -1.079 0.015 -0.019 0.452
H4 C4 #4 N3 5 64 66 0 119.399 -1.079 0.004 -0.001 0.113
C5 C4 #4 H4 63 64 5 0 126.079 -0.091 -0.004 0.000 0.345
H4 C4 #4 C5 5 64 63 0 126.079 -0.091 0.004 0.000 0.086
S1 C5 #5 C4 44 63 64 0 110.824 2.344 -0.022 -0.076 0.581
C4 C5 #5 S1 64 63 44 0 110.824 2.344 -0.004 -0.010 0.426
S1 C5 #5 N6 44 63 45 0 122.231 7.598 -0.022 -0.213 0.500
N6 C5 #5 S1 45 63 44 0 122.231 7.598 0.016 0.092 0.300
C4 C5 #5 N6 64 63 45 0 126.945 4.220 -0.004 -0.013 0.300
N6 C5 #5 C4 45 63 64 0 126.945 4.220 0.016 0.051 0.300
C5 N6 #6 O7 63 45 32 0 118.442 1.677 0.016 0.020 0.300
O7 N6 #6 C5 32 45 63 0 118.442 1.677 0.004 0.005 0.300
C5 N6 #6 O8 63 45 32 0 116.141 -0.624 0.016 -0.008 0.300
O8 N6 #6 C5 32 45 63 0 116.141 -0.624 0.006 -0.003 0.300
O7 N6 #6 O8 32 45 32 0 125.417 -2.619 0.004 -0.007 0.300
O8 N6 #6 O7 32 45 32 0 125.417 -2.619 0.006 -0.011 0.300
C2 N9 #9 C10 63 10 3 0 126.096 10.715 0.008 0.067 0.300
C10 N9 #9 C2 3 10 63 0 126.096 10.715 0.031 0.249 0.300
C2 N9 #9 C13 63 10 1 0 123.511 1.326 0.008 0.008 0.300
C13 N9 #9 C2 1 10 63 0 123.511 1.326 0.011 0.011 0.300
C10 N9 #9 C13 3 10 1 0 110.240 -9.360 0.031 -0.247 0.340
C13 N9 #9 C10 1 10 3 0 110.240 -9.360 0.011 0.005 -0.021
N9 C10 #10 N11 10 3 10 0 107.484 -7.439 0.031 -0.606 1.050
N11 C10 #10 N9 10 3 10 0 107.484 -7.439 0.026 -0.506 1.050
N9 C10 #10 O14 10 3 7 0 130.623 3.471 0.031 0.095 0.353
O14 C10 #10 N9 7 3 10 0 130.623 3.471 -0.003 -0.023 0.771
N11 C10 #10 O14 10 3 7 0 121.888 -5.264 0.026 -0.120 0.353
O14 C10 #10 N11 7 3 10 0 121.888 -5.264 -0.003 0.035 0.771
C10 N11 #11 C12 3 10 1 0 110.678 -8.922 0.026 -0.197 0.340
C12 N11 #11 C10 1 10 3 0 110.678 -8.922 -0.003 -0.001 -0.021
C10 N11 #11 H11 3 10 28 0 118.406 -1.871 0.026 -0.017 0.137
H11 N11 #11 C10 28 10 3 0 118.406 -1.871 -0.003 0.001 0.066
C12 N11 #11 H11 1 10 28 0 125.760 5.694 -0.003 -0.006 0.155
H11 N11 #11 C12 28 10 1 0 125.760 5.694 -0.003 0.002 -0.051
N11 C12 #12 C13 10 1 1 0 103.569 -6.391 -0.003 0.014 0.338
C13 C12 #12 N11 1 1 10 0 103.569 -6.391 0.011 -0.033 0.187
N11 C12 #12 H121 10 1 5 0 110.647 3.001 -0.003 -0.005 0.261
H121 C12 #12 N11 5 1 10 0 110.647 3.001 -0.001 0.000 0.043
N11 C12 #12 H122 10 1 5 0 107.837 0.191 -0.003 0.000 0.261
H122 C12 #12 N11 5 1 10 0 107.837 0.191 0.002 0.000 0.043
C13 C12 #12 H121 1 1 5 0 113.460 2.911 0.011 0.018 0.227
H121 C12 #12 C13 5 1 1 0 113.460 2.911 -0.001 0.000 0.070
C13 C12 #12 H122 1 1 5 0 111.428 0.879 0.011 0.006 0.227
H122 C12 #12 C13 5 1 1 0 111.428 0.879 0.002 0.000 0.070
H121 C12 #12 H122 5 1 5 0 109.631 0.795 -0.001 0.000 0.115
H122 C12 #12 H121 5 1 5 0 109.631 0.795 0.002 0.000 0.115
N9 C13 #13 C12 10 1 1 0 103.901 -6.059 0.011 -0.055 0.338
C12 C13 #13 N9 1 1 10 0 103.901 -6.059 0.011 -0.032 0.187
N9 C13 #13 H131 10 1 5 0 108.257 0.611 0.011 0.004 0.261
H131 C13 #13 N9 5 1 10 0 108.257 0.611 0.003 0.000 0.043
N9 C13 #13 H132 10 1 5 0 111.536 3.890 0.011 0.027 0.261
H132 C13 #13 N9 5 1 10 0 111.536 3.890 0.001 0.001 0.043
C12 C13 #13 H131 1 1 5 0 111.147 0.598 0.011 0.004 0.227
H131 C13 #13 C12 5 1 1 0 111.147 0.598 0.003 0.000 0.070
C12 C13 #13 H132 1 1 5 0 112.113 1.564 0.011 0.010 0.227
H132 C13 #13 C12 5 1 1 0 112.113 1.564 0.001 0.000 0.070
H131 C13 #13 H132 5 1 5 0 109.715 0.879 0.003 0.001 0.115
H132 C13 #13 H131 5 1 5 0 109.715 0.879 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5932
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N3 N9 #9 44 63 66 10 0.414 0.000 0.050
S1 C2 N9 N3 #3 44 63 10 66 -0.441 0.000 0.050
N3 C2 N9 S1 #1 66 63 10 44 0.444 0.000 0.050
N3 C4 C5 H4 #15 66 64 63 5 0.000 0.000 0.043
N3 C4 H4 C5 #5 66 64 5 63 0.000 0.000 0.043
C5 C4 H4 N3 #3 63 64 5 66 0.000 0.000 0.043
S1 C5 C4 N6 #6 44 63 64 45 0.000 0.000 0.050
S1 C5 N6 C4 #4 44 63 45 64 0.058 0.000 0.050
C4 C5 N6 S1 #1 64 63 45 44 -0.061 0.000 0.050
C5 N6 O7 O8 #8 63 45 32 32 0.057 0.000 0.150
C5 N6 O8 O7 #7 63 45 32 32 0.000 0.000 0.150
O7 N6 O8 C5 #5 32 45 32 63 0.062 0.000 0.150
C2 N9 C10 C13 #13 63 10 3 1 4.114 -0.007 -0.020
C2 N9 C13 C10 #10 63 10 1 3 -3.986 -0.007 -0.020
C10 N9 C13 C2 #2 3 10 1 63 3.542 -0.006 -0.020
N9 C10 N11 O14 #14 10 3 10 7 0.648 0.001 0.113
N9 C10 O14 N11 #11 10 3 7 10 -0.814 0.002 0.113
N11 C10 O14 N9 #9 10 3 7 10 0.727 0.001 0.113
C10 N11 C12 H11 #16 3 10 1 28 20.875 -0.191 -0.020
C10 N11 H11 C12 #12 3 10 28 1 -22.272 -0.217 -0.020
C12 N11 H11 C10 #10 1 10 28 3 24.257 -0.258 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6817
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.355 0.000 0.000 7.000 0.000
S1 C2 #2 N9 #9 C10 44 63 10 3 0 -3.727 0.025 0.000 6.000 0.000
S1 C2 #2 N9 #9 C13 44 63 10 1 0 -178.791 0.003 0.000 6.000 0.000
S1 C5 #5 C4 #4 N3 44 63 64 66 0 0.013 0.000 0.000 7.000 0.000
S1 C5 #5 C4 #4 H4 44 63 64 5 0 179.954 0.000 0.000 7.000 0.000
S1 C5 #5 N6 #6 O7 44 63 45 32 0 -0.290 0.000 0.000 1.800 0.000
S1 C5 #5 N6 #6 O8 44 63 45 32 0 179.773 0.000 0.000 1.800 0.000
C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.152 0.000 0.000 7.000 0.000
C2 S1 #1 C5 #5 N6 63 44 63 45 0 -179.910 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.232 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 H4 63 66 64 5 0 179.822 0.000 0.000 7.000 0.000
C2 N9 #9 C10 #10 N11 63 10 3 10 0 -178.200 0.006 0.000 6.000 0.000
C2 N9 #9 C10 #10 O14 63 10 3 7 0 2.653 0.013 0.000 6.000 0.000
C2 N9 #9 C13 #13 C12 63 10 1 1 0 -170.244 0.019 0.000 0.000 0.300
C2 N9 #9 C13 #13 H131 63 10 1 5 0 71.527 0.026 0.000 0.000 0.300
C2 N9 #9 C13 #13 H132 63 10 1 5 0 -49.276 0.023 0.000 0.000 0.300
N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.303 0.000 0.000 7.000 0.000
N3 C2 #2 N9 #9 C10 66 63 10 3 0 176.797 0.019 0.000 6.000 0.000
N3 C2 #2 N9 #9 C13 66 63 10 1 0 1.733 0.005 0.000 6.000 0.000
N3 C4 #4 C5 #5 N6 66 64 63 45 0 -179.922 0.000 0.000 7.000 0.000
C4 N3 #3 C2 #2 N9 64 66 63 10 0 179.864 0.000 0.000 7.000 0.000
C4 C5 #5 N6 #6 O7 64 63 45 32 0 179.638 0.000 0.000 1.800 0.000
C4 C5 #5 N6 #6 O8 64 63 45 32 0 -0.299 0.000 0.000 1.800 0.000
C5 S1 #1 C2 #2 N9 63 44 63 10 0 -179.815 0.000 0.000 7.000 0.000
N6 C5 #5 C4 #4 H4 45 63 64 5 0 0.019 0.000 0.000 7.000 0.000
N9 C10 #10 N11 #11 C12 10 3 10 1 5 -11.071 0.221 0.000 6.000 0.000
N9 C10 #10 N11 #11 H11 10 3 10 28 0 -167.174 0.312 0.000 3.495 1.291
N9 C13 #13 C12 #12 N11 10 1 1 10 5 -19.541 1.245 0.200 -0.800 1.500
N9 C13 #13 C12 #12 H121 10 1 1 5 0 -139.552 0.325 0.000 0.000 0.427
N9 C13 #13 C12 #12 H122 10 1 1 5 0 96.132 0.281 0.000 0.000 0.427
C10 N9 #9 C13 #13 C12 3 10 1 1 5 14.005 0.000 0.000 0.000 0.000
C10 N9 #9 C13 #13 H131 3 10 1 5 0 -104.224 0.507 -2.099 1.363 0.021
C10 N9 #9 C13 #13 H132 3 10 1 5 0 134.974 0.392 -2.099 1.363 0.021
C10 N11 #11 C12 #12 C13 3 10 1 1 5 19.230 0.000 0.000 0.000 0.000
C10 N11 #11 C12 #12 H121 3 10 1 5 0 141.140 0.319 -2.099 1.363 0.021
C10 N11 #11 C12 #12 H122 3 10 1 5 0 -98.965 0.459 -2.099 1.363 0.021
N11 C10 #10 N9 #9 C13 10 3 10 1 5 -2.585 0.012 0.000 6.000 0.000
N11 C12 #12 C13 #13 H131 10 1 1 5 0 96.676 0.287 0.000 0.000 0.427
N11 C12 #12 C13 #13 H132 10 1 1 5 0 -140.121 0.319 0.000 0.000 0.427
C12 N11 #11 C10 #10 O14 1 10 3 7 0 168.166 0.248 -0.319 6.294 -0.147
C13 N9 #9 C10 #10 O14 1 10 3 7 0 178.269 0.005 -0.319 6.294 -0.147
C13 C12 #12 N11 #11 H11 1 1 10 28 0 173.183 0.007 0.552 -0.380 0.326
O14 C10 #10 N11 #11 H11 7 3 10 28 0 12.064 1.226 1.435 4.975 -0.454
H11 N11 #11 C12 #12 H121 28 10 1 5 0 -64.907 -0.434 -0.616 0.000 0.274
H11 N11 #11 C12 #12 H122 28 10 1 5 0 54.988 -0.480 -0.616 0.000 0.274
H121 C12 #12 C13 #13 H131 5 1 1 5 0 -23.335 0.266 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H132 5 1 1 5 0 99.868 -0.993 0.284 -1.386 0.314
H122 C12 #12 C13 #13 H131 5 1 1 5 0 -147.651 -0.199 0.284 -1.386 0.314
H122 C12 #12 C13 #13 H132 5 1 1 5 0 -24.448 0.236 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.7026
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-69.346 11.630 28.176 -16.547 -81.028 0.052
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N6 #6 C2 #2 3.806 -0.046 0.184 -0.230 27.411 4.115 0.069
N6 #6 N3 #3 3.692 -0.063 0.116 -0.180 -36.124 3.850 0.068
O7 #7 S1 #1 2.940 3.018 4.998 -1.980 3.465 4.075 0.120
O7 #7 C2 #2 4.399 -0.048 0.016 -0.064 -17.159 3.955 0.064
O7 #7 C4 #4 3.584 -0.024 0.220 -0.245 -2.751 3.955 0.064
O8 #8 S1 #1 3.841 -0.100 0.253 -0.353 2.663 4.075 0.120
O8 #8 N3 #3 4.161 -0.047 0.012 -0.059 23.179 3.620 0.074
O8 #8 C4 #4 2.798 2.028 3.231 -1.204 -3.511 3.955 0.064
N9 #9 C4 #4 3.530 0.041 0.376 -0.335 -2.278 4.055 0.068
N9 #9 C5 #5 3.754 -0.046 0.179 -0.225 -3.332 4.055 0.068
C10 #10 S1 #1 3.127 2.201 3.943 -1.741 -4.327 4.198 0.129
C10 #10 N3 #3 3.676 -0.063 0.110 -0.172 -26.075 3.823 0.067
C10 #10 C4 #4 4.680 -0.044 0.012 -0.056 3.739 4.095 0.067
C10 #10 C5 #5 4.578 -0.049 0.016 -0.064 5.941 4.095 0.067
N11 #11 S1 #1 4.498 -0.109 0.048 -0.156 4.265 4.162 0.130
N11 #11 C2 #2 3.590 0.008 0.308 -0.300 -22.086 4.055 0.068
C12 #12 S1 #1 4.996 -0.067 0.012 -0.079 -1.580 4.180 0.128
C12 #12 C2 #2 3.667 -0.017 0.248 -0.265 8.890 4.075 0.067
C12 #12 N3 #3 4.325 -0.045 0.012 -0.057 -12.878 3.795 0.067
C13 #13 S1 #1 4.071 -0.125 0.179 -0.305 -1.451 4.180 0.128
C13 #13 N3 #3 2.889 0.858 1.647 -0.789 -14.376 3.795 0.067
C13 #13 C4 #4 4.256 -0.062 0.038 -0.100 1.787 4.075 0.067
O14 #14 S1 #1 2.961 2.349 4.029 -1.681 5.029 4.040 0.113
O14 #14 C2 #2 3.011 0.674 1.342 -0.668 -20.504 3.916 0.061
O14 #14 C12 #12 3.473 -0.046 0.173 -0.218 -12.093 3.747 0.067
O14 #14 C13 #13 3.530 -0.055 0.141 -0.196 -11.899 3.747 0.067
H4 #15 S1 #1 3.590 -0.022 0.138 -0.160 -0.821 3.929 0.044
H4 #15 C2 #2 3.219 0.040 0.183 -0.143 5.053 3.793 0.025
H4 #15 N6 #6 2.881 0.222 0.487 -0.265 12.235 3.667 0.028
H4 #15 O8 #8 2.684 0.219 0.520 -0.301 -9.475 3.368 0.034
H11 #16 C13 #13 3.307 -0.033 0.029 -0.062 8.238 3.276 0.033
H11 #16 O14 #14 2.532 -0.018 0.012 -0.030 -20.340 2.443 0.019
H121 #17 N9 #9 3.227 -0.011 0.102 -0.113 0.000 3.563 0.030
H121 #17 C10 #10 3.189 0.010 0.138 -0.128 0.000 3.633 0.027
H121 #17 H11 #16 2.611 -0.016 0.049 -0.065 0.000 2.792 0.021
H122 #18 N9 #9 2.908 0.123 0.345 -0.223 0.000 3.563 0.030
H122 #18 C10 #10 2.886 0.185 0.429 -0.245 0.000 3.633 0.027
H122 #18 H11 #16 2.520 -0.007 0.076 -0.082 0.000 2.792 0.021
H131 #19 C2 #2 2.855 0.366 0.675 -0.310 0.000 3.793 0.025
H131 #19 N3 #3 3.035 -0.009 0.123 -0.132 0.000 3.368 0.034
H131 #19 C10 #10 2.941 0.132 0.348 -0.216 0.000 3.633 0.027
H131 #19 N11 #11 2.895 0.133 0.362 -0.229 0.000 3.563 0.030
H131 #19 H121 #17 2.385 0.120 0.299 -0.179 0.000 2.970 0.022
H131 #19 H122 #18 3.033 -0.021 0.016 -0.038 0.000 2.970 0.022
H132 #20 C2 #2 2.763 0.551 0.933 -0.381 0.000 3.793 0.025
H132 #20 N3 #3 2.777 0.112 0.348 -0.235 0.000 3.368 0.034
H132 #20 C10 #10 3.177 0.013 0.144 -0.131 0.000 3.633 0.027
H132 #20 N11 #11 3.206 -0.007 0.111 -0.118 0.000 3.563 0.030
H132 #20 H121 #17 2.825 -0.019 0.041 -0.060 0.000 2.970 0.022
H132 #20 H122 #18 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COBKIN01
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 7
N1 #5 8 N2 #6 10 C1 #7 22 C2 #8 22
C3 #9 3 C4 #10 3 C5 #11 1 C6 #12 1
C7 #13 1 H1 #14 28 H2 #15 28 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5
H12 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 O=CN O3 #3 OC=O O4 #4 O=CO
N1 #5 NR N2 #6 NC=O C1 #7 CR3R C2 #8 CR3R
C3 #9 C=ON C4 #10 COO C5 #11 CR C6 #12 CR
C7 #13 CR H1 #14 HNCO H2 #15 HNCO H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC
H12 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.180 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570
N1 #5 -0.416 N2 #6 -0.800 C1 #7 0.158 C2 #8 -0.042
C3 #9 0.630 C4 #10 0.720 C5 #11 0.280 C6 #12 0.000
C7 #13 0.280 H1 #14 0.370 H2 #15 0.370 H3 #16 0.100
H4 #17 0.100 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.80521
Bond Stretching 1.21077
Angle Bending 4.80035
Out-of-Plane Bending -0.38826
Stretch-Bend 0.33289
Bond Torsion
Rotatable Bonds 0.63506
Ring Bonds 3.96228
Total Torsion 4.59734
Nonbonded
vdW Repulsion 30.81201
vdW Attraction -19.69430
Net vdW 11.11771
Electrostatic -11.86558
RMS gradient = 2.01E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #5 6 8 0 1.459 1.450 0.009 0.030 5.059
O1 #1 C7 #13 6 1 0 1.423 1.418 0.005 0.008 5.047
O2 #2 C3 #9 7 3 0 1.225 1.222 0.003 0.006 12.950
O3 #3 C4 #10 6 3 0 1.365 1.355 0.010 0.039 5.801
O3 #3 C5 #11 6 1 0 1.434 1.418 0.016 0.085 5.047
O4 #4 C4 #10 7 3 0 1.225 1.222 0.003 0.008 12.950
N1 #5 C1 #7 8 22 0 1.500 1.457 0.043 0.510 4.223
N1 #5 C2 #8 8 22 0 1.454 1.457 -0.003 0.003 4.223
N2 #6 C3 #9 10 3 0 1.369 1.369 0.000 0.000 5.829
N2 #6 H1 #14 10 28 0 1.013 1.015 -0.002 0.003 6.663
N2 #6 H2 #15 10 28 0 1.010 1.015 -0.005 0.011 6.663
C1 #7 C2 #8 22 22 0 1.520 1.499 0.021 0.117 3.969
C1 #7 C3 #9 22 3 0 1.491 1.465 0.026 0.207 4.593
C1 #7 C4 #10 22 3 0 1.487 1.465 0.022 0.147 4.593
C2 #8 H3 #16 22 5 0 1.084 1.082 0.002 0.002 5.191
C2 #8 H4 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
C5 #11 C6 #12 1 1 0 1.517 1.508 0.009 0.026 4.258
C5 #11 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #11 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H10 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H11 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2108
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 C7 8 6 1 0 108.075 105.422 2.653 0.247 1.629
C4 O3 #3 C5 3 6 1 0 115.539 108.055 7.484 1.074 0.923
O1 N1 #5 C1 6 8 22 0 110.310 107.100 3.210 0.322 1.456
O1 N1 #5 C2 6 8 22 0 107.503 107.100 0.403 0.005 1.456
C1 N1 #5 C2 22 8 22 3 61.907 57.087 4.820 0.103 0.209
C3 N2 #6 H1 3 10 28 0 119.255 120.277 -1.022 0.013 0.575
C3 N2 #6 H2 3 10 28 0 117.974 120.277 -2.303 0.068 0.575
H1 N2 #6 H2 28 10 28 0 119.514 115.630 3.884 0.140 0.435
N1 C1 #7 C2 8 22 22 3 57.564 61.507 -3.943 0.062 0.176
N1 C1 #7 C3 8 22 3 0 114.398 112.261 2.137 0.106 1.072
N1 C1 #7 C4 8 22 3 0 117.238 112.261 4.977 0.562 1.072
C2 C1 #7 C3 22 22 3 0 116.968 119.252 -2.284 0.100 0.861
C2 C1 #7 C4 22 22 3 0 118.551 119.252 -0.701 0.009 0.861
C3 C1 #7 C4 3 22 3 0 117.985 122.977 -4.992 0.463 0.819
N1 C2 #8 C1 8 22 22 3 60.529 61.507 -0.978 0.004 0.176
N1 C2 #8 H3 8 22 5 0 118.177 115.758 2.419 0.078 0.621
N1 C2 #8 H4 8 22 5 0 116.308 115.758 0.550 0.004 0.621
C1 C2 #8 H3 22 22 5 0 118.613 117.875 0.738 0.007 0.583
C1 C2 #8 H4 22 22 5 0 118.171 117.875 0.296 0.001 0.583
H3 C2 #8 H4 5 22 5 0 114.558 114.938 -0.380 0.001 0.242
O2 C3 #9 N2 7 3 10 0 121.661 127.152 -5.491 0.622 0.907
O2 C3 #9 C1 7 3 22 0 121.641 121.851 -0.210 0.001 1.093
N2 C3 #9 C1 10 3 22 0 116.691 113.651 3.040 0.213 1.076
O3 C4 #10 O4 6 3 7 0 125.614 124.425 1.189 0.036 1.155
O3 C4 #10 C1 6 3 22 0 111.746 110.826 0.920 0.024 1.276
O4 C4 #10 C1 7 3 22 0 122.631 121.851 0.780 0.014 1.093
O3 C5 #11 C6 6 1 1 0 110.024 108.133 1.891 0.077 0.992
O3 C5 #11 H8 6 1 5 0 111.447 108.577 2.870 0.138 0.781
O3 C5 #11 H9 6 1 5 0 107.007 108.577 -1.570 0.043 0.781
C6 C5 #11 H8 1 1 5 0 111.528 110.549 0.979 0.013 0.636
C6 C5 #11 H9 1 1 5 0 109.623 110.549 -0.926 0.012 0.636
H8 C5 #11 H9 5 1 5 0 107.053 108.836 -1.783 0.036 0.516
C5 C6 #12 H10 1 1 5 0 110.544 110.549 -0.005 0.000 0.636
C5 C6 #12 H11 1 1 5 0 110.785 110.549 0.236 0.001 0.636
C5 C6 #12 H12 1 1 5 0 111.042 110.549 0.493 0.003 0.636
H10 C6 #12 H11 5 1 5 0 108.855 108.836 0.019 0.000 0.516
H10 C6 #12 H12 5 1 5 0 106.866 108.836 -1.970 0.045 0.516
H11 C6 #12 H12 5 1 5 0 108.633 108.836 -0.203 0.000 0.516
O1 C7 #13 H5 6 1 5 0 110.477 108.577 1.900 0.061 0.781
O1 C7 #13 H6 6 1 5 0 110.527 108.577 1.950 0.064 0.781
O1 C7 #13 H7 6 1 5 0 108.265 108.577 -0.312 0.002 0.781
H5 C7 #13 H6 5 1 5 0 110.332 108.836 1.496 0.025 0.516
H5 C7 #13 H7 5 1 5 0 108.546 108.836 -0.290 0.001 0.516
H6 C7 #13 H7 5 1 5 0 108.624 108.836 -0.212 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.8004
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 C7 8 6 1 0 108.075 2.653 0.009 0.018 0.300
C7 O1 #1 N1 1 6 8 0 108.075 2.653 0.005 0.010 0.300
C4 O3 #3 C5 3 6 1 0 115.539 7.484 0.010 0.046 0.252
C5 O3 #3 C4 1 6 3 0 115.539 7.484 0.016 -0.045 -0.153
O1 N1 #5 C1 6 8 22 0 110.310 3.210 0.009 0.022 0.300
C1 N1 #5 O1 22 8 6 0 110.310 3.210 0.043 0.103 0.300
O1 N1 #5 C2 6 8 22 0 107.503 0.403 0.009 0.003 0.300
C2 N1 #5 O1 22 8 6 0 107.503 0.403 -0.003 -0.001 0.300
C1 N1 #5 C2 22 8 22 5 61.907 4.820 0.043 0.155 0.300
C2 N1 #5 C1 22 8 22 5 61.907 4.820 -0.003 -0.011 0.300
C3 N2 #6 H1 3 10 28 0 119.255 -1.022 0.000 0.000 0.137
H1 N2 #6 C3 28 10 3 0 119.255 -1.022 -0.002 0.000 0.066
C3 N2 #6 H2 3 10 28 0 117.974 -2.303 0.000 0.000 0.137
H2 N2 #6 C3 28 10 3 0 117.974 -2.303 -0.005 0.002 0.066
H1 N2 #6 H2 28 10 28 0 119.514 3.884 -0.002 -0.002 0.081
H2 N2 #6 H1 28 10 28 0 119.514 3.884 -0.005 -0.004 0.081
N1 C1 #7 C2 8 22 22 5 57.564 -3.943 0.043 -0.127 0.300
C2 C1 #7 N1 22 22 8 5 57.564 -3.943 0.021 -0.061 0.300
N1 C1 #7 C3 8 22 3 0 114.398 2.137 0.043 0.069 0.300
C3 C1 #7 N1 3 22 8 0 114.398 2.137 0.026 0.041 0.300
N1 C1 #7 C4 8 22 3 0 117.238 4.977 0.043 0.160 0.300
C4 C1 #7 N1 3 22 8 0 117.238 4.977 0.022 0.081 0.300
C2 C1 #7 C3 22 22 3 0 116.968 -2.284 0.021 -0.036 0.300
C3 C1 #7 C2 3 22 22 0 116.968 -2.284 0.026 -0.044 0.300
C2 C1 #7 C4 22 22 3 0 118.551 -0.701 0.021 -0.011 0.300
C4 C1 #7 C2 3 22 22 0 118.551 -0.701 0.022 -0.011 0.300
C3 C1 #7 C4 3 22 3 0 117.985 -4.992 0.026 -0.097 0.300
C4 C1 #7 C3 3 22 3 0 117.985 -4.992 0.022 -0.081 0.300
N1 C2 #8 C1 8 22 22 5 60.529 -0.978 -0.003 0.002 0.300
C1 C2 #8 N1 22 22 8 5 60.529 -0.978 0.021 -0.015 0.300
N1 C2 #8 H3 8 22 5 0 118.177 2.419 -0.003 -0.006 0.300
H3 C2 #8 N1 5 22 8 0 118.177 2.419 0.002 0.001 0.100
N1 C2 #8 H4 8 22 5 0 116.308 0.550 -0.003 -0.001 0.300
H4 C2 #8 N1 5 22 8 0 116.308 0.550 0.001 0.000 0.100
C1 C2 #8 H3 22 22 5 0 118.613 0.738 0.021 0.004 0.108
H3 C2 #8 C1 5 22 22 0 118.613 0.738 0.002 0.001 0.181
C1 C2 #8 H4 22 22 5 0 118.171 0.296 0.021 0.002 0.108
H4 C2 #8 C1 5 22 22 0 118.171 0.296 0.001 0.000 0.181
H3 C2 #8 H4 5 22 5 0 114.558 -0.380 0.002 -0.001 0.254
H4 C2 #8 H3 5 22 5 0 114.558 -0.380 0.001 0.000 0.254
O2 C3 #9 N2 7 3 10 0 121.661 -5.491 0.003 -0.027 0.771
N2 C3 #9 O2 10 3 7 0 121.661 -5.491 0.000 0.002 0.353
O2 C3 #9 C1 7 3 22 0 121.641 -0.210 0.003 0.000 0.300
C1 C3 #9 O2 22 3 7 0 121.641 -0.210 0.026 -0.004 0.300
N2 C3 #9 C1 10 3 22 0 116.691 3.040 0.000 -0.001 0.300
C1 C3 #9 N2 22 3 10 0 116.691 3.040 0.026 0.059 0.300
O3 C4 #10 O4 6 3 7 0 125.614 1.189 0.010 0.014 0.494
O4 C4 #10 O3 7 3 6 0 125.614 1.189 0.003 0.005 0.578
O3 C4 #10 C1 6 3 22 0 111.746 0.920 0.010 0.007 0.300
C1 C4 #10 O3 22 3 6 0 111.746 0.920 0.022 0.015 0.300
O4 C4 #10 C1 7 3 22 0 122.631 0.780 0.003 0.002 0.300
C1 C4 #10 O4 22 3 7 0 122.631 0.780 0.022 0.013 0.300
O3 C5 #11 C6 6 1 1 0 110.024 1.891 0.016 0.031 0.417
C6 C5 #11 O3 1 1 6 0 110.024 1.891 0.009 0.008 0.173
O3 C5 #11 H8 6 1 5 0 111.447 2.870 0.016 0.049 0.436
H8 C5 #11 O3 5 1 6 0 111.447 2.870 0.003 0.000 0.013
O3 C5 #11 H9 6 1 5 0 107.007 -1.570 0.016 -0.027 0.436
H9 C5 #11 O3 5 1 6 0 107.007 -1.570 0.002 0.000 0.013
C6 C5 #11 H8 1 1 5 0 111.528 0.979 0.009 0.005 0.227
H8 C5 #11 C6 5 1 1 0 111.528 0.979 0.003 0.001 0.070
C6 C5 #11 H9 1 1 5 0 109.623 -0.926 0.009 -0.005 0.227
H9 C5 #11 C6 5 1 1 0 109.623 -0.926 0.002 0.000 0.070
H8 C5 #11 H9 5 1 5 0 107.053 -1.783 0.003 -0.002 0.115
H9 C5 #11 H8 5 1 5 0 107.053 -1.783 0.002 -0.001 0.115
C5 C6 #12 H10 1 1 5 0 110.544 -0.005 0.009 0.000 0.227
H10 C6 #12 C5 5 1 1 0 110.544 -0.005 0.002 0.000 0.070
C5 C6 #12 H11 1 1 5 0 110.785 0.236 0.009 0.001 0.227
H11 C6 #12 C5 5 1 1 0 110.785 0.236 0.001 0.000 0.070
C5 C6 #12 H12 1 1 5 0 111.042 0.493 0.009 0.003 0.227
H12 C6 #12 C5 5 1 1 0 111.042 0.493 0.002 0.000 0.070
H10 C6 #12 H11 5 1 5 0 108.855 0.019 0.002 0.000 0.115
H11 C6 #12 H10 5 1 5 0 108.855 0.019 0.001 0.000 0.115
H10 C6 #12 H12 5 1 5 0 106.866 -1.970 0.002 -0.001 0.115
H12 C6 #12 H10 5 1 5 0 106.866 -1.970 0.002 -0.001 0.115
H11 C6 #12 H12 5 1 5 0 108.633 -0.203 0.001 0.000 0.115
H12 C6 #12 H11 5 1 5 0 108.633 -0.203 0.002 0.000 0.115
O1 C7 #13 H5 6 1 5 0 110.477 1.900 0.005 0.010 0.436
H5 C7 #13 O1 5 1 6 0 110.477 1.900 0.002 0.000 0.013
O1 C7 #13 H6 6 1 5 0 110.527 1.950 0.005 0.010 0.436
H6 C7 #13 O1 5 1 6 0 110.527 1.950 0.002 0.000 0.013
O1 C7 #13 H7 6 1 5 0 108.265 -0.312 0.005 -0.002 0.436
H7 C7 #13 O1 5 1 6 0 108.265 -0.312 0.000 0.000 0.013
H5 C7 #13 H6 5 1 5 0 110.332 1.496 0.002 0.001 0.115
H6 C7 #13 H5 5 1 5 0 110.332 1.496 0.002 0.001 0.115
H5 C7 #13 H7 5 1 5 0 108.546 -0.290 0.002 0.000 0.115
H7 C7 #13 H5 5 1 5 0 108.546 -0.290 0.000 0.000 0.115
H6 C7 #13 H7 5 1 5 0 108.624 -0.212 0.002 0.000 0.115
H7 C7 #13 H6 5 1 5 0 108.624 -0.212 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3329
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 C1 C2 #8 6 8 22 22 -60.453 0.000 0.000
O1 N1 C2 C1 #7 6 8 22 22 58.812 0.000 0.000
C1 N1 C2 O1 #1 22 8 22 6 -67.641 0.000 0.000
C3 N2 H1 H2 #15 3 10 28 28 17.988 -0.135 -0.019
C3 N2 H2 H1 #14 3 10 28 28 -17.763 -0.131 -0.019
H1 N2 H2 C3 #9 28 10 28 3 18.035 -0.135 -0.019
O2 C3 N2 C1 #7 7 3 10 22 -0.860 0.002 0.130
O2 C3 C1 N2 #6 7 3 22 10 0.860 0.002 0.130
N2 C3 C1 O2 #2 10 3 22 7 -0.819 0.002 0.130
O3 C4 O4 C1 #7 6 3 7 22 -0.974 0.003 0.130
O3 C4 C1 O4 #4 6 3 22 7 0.852 0.002 0.130
O4 C4 C1 O3 #3 7 3 22 6 -0.940 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3883
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #5 C1 #7 C2 6 8 22 22 0 99.553 0.220 0.000 0.000 0.297
O1 N1 #5 C1 #7 C3 6 8 22 3 0 -152.883 0.126 0.000 0.000 0.297
O1 N1 #5 C1 #7 C4 6 8 22 3 0 -8.493 0.283 0.000 0.000 0.297
O1 N1 #5 C2 #8 C1 6 8 22 22 0 -104.136 0.249 0.000 0.000 0.297
O1 N1 #5 C2 #8 H3 6 8 22 5 0 4.606 0.293 0.000 0.000 0.297
O1 N1 #5 C2 #8 H4 6 8 22 5 0 146.867 0.173 0.000 0.000 0.297
O2 C3 #9 N2 #6 H1 7 3 10 28 0 167.293 0.210 1.435 4.975 -0.454
O2 C3 #9 N2 #6 H2 7 3 10 28 0 7.761 1.084 1.435 4.975 -0.454
O2 C3 #9 C1 #7 N1 7 3 22 8 0 -152.054 0.266 0.000 0.400 0.400
O2 C3 #9 C1 #7 C2 7 3 22 22 0 -87.523 0.573 0.000 0.400 0.400
O2 C3 #9 C1 #7 C4 7 3 22 3 0 63.837 0.326 0.000 0.400 0.400
O3 C4 #10 C1 #7 N1 6 3 22 8 0 -77.889 0.000 0.000 0.000 0.000
O3 C4 #10 C1 #7 C2 6 3 22 22 0 -143.893 0.000 0.000 0.000 0.000
O3 C4 #10 C1 #7 C3 6 3 22 3 0 65.207 0.000 0.000 0.000 0.000
O3 C5 #11 C6 #12 H10 6 1 1 5 0 -55.816 0.226 -0.654 1.072 0.279
O3 C5 #11 C6 #12 H11 6 1 1 5 0 -176.573 0.005 -0.654 1.072 0.279
O3 C5 #11 C6 #12 H12 6 1 1 5 0 62.619 0.369 -0.654 1.072 0.279
O4 C4 #10 O3 #3 C5 7 3 6 1 0 -0.254 -0.253 0.682 7.184 -0.935
O4 C4 #10 C1 #7 N1 7 3 22 8 0 101.099 0.695 0.000 0.400 0.400
O4 C4 #10 C1 #7 C2 7 3 22 22 0 35.095 0.279 0.000 0.400 0.400
O4 C4 #10 C1 #7 C3 7 3 22 3 0 -115.805 0.719 0.000 0.400 0.400
N1 O1 #1 C7 #13 H5 8 6 1 5 0 -61.156 0.000 0.000 0.000 0.200
N1 O1 #1 C7 #13 H6 8 6 1 5 0 61.247 0.000 0.000 0.000 0.200
N1 O1 #1 C7 #13 H7 8 6 1 5 0 -179.893 0.000 0.000 0.000 0.200
N1 C1 #7 C2 #8 H3 8 22 22 5 0 -108.032 0.214 0.000 0.000 0.236
N1 C1 #7 C2 #8 H4 8 22 22 5 0 105.953 0.205 0.000 0.000 0.236
N1 C1 #7 C3 #9 N2 8 22 3 10 0 26.984 0.000 0.000 0.000 0.000
N1 C2 #8 C1 #7 C3 8 22 22 3 0 -103.049 0.192 0.000 0.000 0.236
N1 C2 #8 C1 #7 C4 8 22 22 3 0 105.758 0.205 0.000 0.000 0.236
N2 C3 #9 C1 #7 C2 10 3 22 22 0 91.515 0.000 0.000 0.000 0.000
N2 C3 #9 C1 #7 C4 10 3 22 3 0 -117.125 0.000 0.000 0.000 0.000
C1 N1 #5 O1 #1 C7 22 8 6 1 0 134.710 -0.852 0.900 -1.100 -0.500
C1 N1 #5 C2 #8 H3 22 8 22 5 0 108.742 0.272 0.000 0.000 0.297
C1 N1 #5 C2 #8 H4 22 8 22 5 0 -108.997 0.273 0.000 0.000 0.297
C1 C3 #9 N2 #6 H1 22 3 10 28 0 -11.744 0.249 0.000 6.000 0.000
C1 C3 #9 N2 #6 H2 22 3 10 28 0 -171.277 0.138 0.000 6.000 0.000
C1 C4 #10 O3 #3 C5 22 3 6 1 0 178.698 0.003 0.000 5.500 0.000
C2 N1 #5 O1 #1 C7 22 8 6 1 0 -159.480 -0.238 0.900 -1.100 -0.500
C2 N1 #5 C1 #7 C3 22 8 22 3 0 107.564 0.267 0.000 0.000 0.297
C2 N1 #5 C1 #7 C4 22 8 22 3 0 -108.046 0.269 0.000 0.000 0.297
C3 C1 #7 C2 #8 H3 3 22 22 5 0 148.919 0.125 0.000 0.000 0.236
C3 C1 #7 C2 #8 H4 3 22 22 5 0 2.904 0.235 0.000 0.000 0.236
C4 O3 #3 C5 #11 C6 3 6 1 1 0 -86.651 -0.157 -0.547 0.000 0.320
C4 O3 #3 C5 #11 H8 3 6 1 5 0 37.599 0.419 0.572 0.000 -0.304
C4 O3 #3 C5 #11 H9 3 6 1 5 0 154.319 -0.090 0.572 0.000 -0.304
C4 C1 #7 C2 #8 H3 3 22 22 5 0 -2.274 0.235 0.000 0.000 0.236
C4 C1 #7 C2 #8 H4 3 22 22 5 0 -148.289 0.129 0.000 0.000 0.236
H8 C5 #11 C6 #12 H10 5 1 1 5 0 179.981 0.000 0.284 -1.386 0.314
H8 C5 #11 C6 #12 H11 5 1 1 5 0 59.224 -0.808 0.284 -1.386 0.314
H8 C5 #11 C6 #12 H12 5 1 1 5 0 -61.584 -0.862 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H10 5 1 1 5 0 61.600 -0.862 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H11 5 1 1 5 0 -59.157 -0.807 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H12 5 1 1 5 0 -179.965 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.5973
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-0.113 11.118 30.812 -19.694 -11.866 0.635
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.092 0.051 0.431 -0.381 8.181 3.558 0.076
O3 #3 O2 #2 3.675 -0.071 0.045 -0.116 21.850 3.526 0.076
O4 #4 O1 #1 3.300 -0.059 0.175 -0.235 10.169 3.526 0.076
O4 #4 O2 #2 3.743 -0.066 0.031 -0.097 28.442 3.493 0.076
N1 #5 O2 #2 3.612 -0.059 0.130 -0.189 16.128 3.805 0.067
N1 #5 O3 #3 3.139 0.257 0.756 -0.499 13.972 3.827 0.069
N1 #5 O4 #4 3.376 0.004 0.296 -0.292 17.236 3.805 0.067
N2 #6 O1 #1 4.051 -0.059 0.025 -0.085 11.661 3.742 0.071
N2 #6 O3 #3 3.633 -0.069 0.104 -0.173 31.017 3.742 0.071
N2 #6 N1 #5 2.794 2.336 3.704 -1.368 29.139 3.962 0.072
C2 #8 O2 #2 3.281 0.044 0.372 -0.328 1.790 3.776 0.066
C2 #8 O3 #3 3.676 -0.064 0.102 -0.166 1.207 3.799 0.067
C2 #8 O4 #4 2.975 0.504 1.121 -0.617 1.971 3.776 0.066
C2 #8 N2 #6 3.351 0.106 0.504 -0.399 2.461 3.938 0.070
C3 #9 O1 #1 3.728 -0.066 0.085 -0.152 -7.476 3.799 0.067
C3 #9 O3 #3 3.031 0.419 1.001 -0.582 -21.900 3.799 0.067
C3 #9 O4 #4 3.476 -0.040 0.186 -0.225 -25.365 3.776 0.066
C4 #10 O1 #1 2.694 2.057 3.292 -1.236 -11.761 3.799 0.067
C4 #10 O2 #2 3.101 0.239 0.711 -0.472 -32.439 3.776 0.066
C4 #10 N2 #6 3.541 -0.016 0.262 -0.279 -39.949 3.938 0.070
C5 #11 O1 #1 4.067 -0.057 0.025 -0.083 -4.065 3.771 0.068
C5 #11 O4 #4 2.712 1.609 2.684 -1.075 -14.389 3.747 0.067
C5 #11 N1 #5 4.436 -0.052 0.017 -0.069 -8.622 3.984 0.070
C5 #11 C1 #7 3.684 -0.049 0.169 -0.218 2.951 3.961 0.068
C5 #11 C3 #9 4.375 -0.052 0.019 -0.071 13.236 3.961 0.068
C6 #12 O1 #1 3.884 -0.066 0.046 -0.112 0.000 3.771 0.068
C6 #12 O4 #4 3.283 0.027 0.342 -0.315 0.000 3.747 0.067
C6 #12 C1 #7 4.386 -0.051 0.018 -0.069 0.000 3.961 0.068
C6 #12 C4 #10 3.131 0.493 1.116 -0.623 0.000 3.961 0.068
C7 #13 O3 #3 3.774 -0.068 0.067 -0.135 -10.455 3.771 0.068
C7 #13 N2 #6 4.460 -0.047 0.013 -0.059 -16.495 3.914 0.070
C7 #13 C1 #7 3.514 0.004 0.300 -0.296 3.092 3.961 0.068
C7 #13 C2 #8 3.568 -0.018 0.250 -0.268 -0.810 3.961 0.068
C7 #13 C3 #9 4.544 -0.044 0.011 -0.055 12.751 3.961 0.068
C7 #13 C4 #10 3.813 -0.064 0.110 -0.174 17.331 3.961 0.068
C7 #13 C6 #12 4.281 -0.055 0.023 -0.078 0.000 3.938 0.068
H1 #14 N1 #5 2.371 -0.001 0.069 -0.071 -21.114 2.657 0.017
H1 #14 C1 #7 2.582 0.278 0.599 -0.321 5.532 3.299 0.033
H1 #14 C2 #8 3.283 -0.033 0.035 -0.068 -1.548 3.299 0.033
H2 #15 O2 #2 2.493 -0.019 0.015 -0.033 -20.654 2.443 0.019
H2 #15 C1 #7 3.351 -0.032 0.027 -0.059 4.281 3.299 0.033
H3 #16 O1 #1 2.446 0.704 1.219 -0.515 -1.796 3.325 0.035
H3 #16 O4 #4 2.738 0.091 0.325 -0.234 -6.788 3.280 0.036
H3 #16 C3 #9 3.494 -0.026 0.045 -0.071 4.427 3.633 0.027
H3 #16 C4 #10 2.772 0.338 0.655 -0.316 6.353 3.633 0.027
H3 #16 C7 #13 3.797 -0.025 0.014 -0.040 2.417 3.599 0.028
H4 #17 O1 #1 3.282 -0.035 0.042 -0.077 -1.345 3.325 0.035
H4 #17 O2 #2 3.267 -0.036 0.038 -0.074 -5.706 3.280 0.036
H4 #17 N2 #6 3.395 -0.027 0.055 -0.081 -7.711 3.563 0.030
H4 #17 C3 #9 2.733 0.411 0.757 -0.347 5.637 3.633 0.027
H4 #17 C4 #10 3.500 -0.026 0.044 -0.070 5.051 3.633 0.027
H5 #18 O3 #3 3.412 -0.034 0.025 -0.060 0.000 3.325 0.035
H5 #18 N1 #5 2.589 0.892 1.417 -0.525 0.000 3.667 0.028
H5 #18 C1 #7 3.531 -0.027 0.039 -0.066 0.000 3.633 0.027
H5 #18 C4 #10 3.791 -0.026 0.016 -0.042 0.000 3.633 0.027
H6 #19 N1 #5 2.591 0.886 1.409 -0.523 0.000 3.667 0.028
H6 #19 C2 #8 3.764 -0.026 0.017 -0.044 0.000 3.633 0.027
H7 #20 N1 #5 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028
H8 #21 O4 #4 2.444 0.612 1.097 -0.485 0.000 3.280 0.036
H8 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027
H9 #22 C4 #10 3.228 0.001 0.119 -0.118 0.000 3.633 0.027
H10 #23 O1 #1 3.653 -0.028 0.010 -0.038 0.000 3.325 0.035
H10 #23 O3 #3 2.653 0.219 0.525 -0.306 0.000 3.325 0.035
H10 #23 C4 #10 3.538 -0.027 0.038 -0.065 0.000 3.633 0.027
H10 #23 C7 #13 3.684 -0.027 0.021 -0.048 0.000 3.599 0.028
H10 #23 H8 #21 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #23 H9 #22 2.502 0.043 0.175 -0.132 0.000 2.970 0.022
H11 #24 O3 #3 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035
H11 #24 H8 #21 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H11 #24 H9 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H12 #25 O1 #1 3.407 -0.034 0.026 -0.060 0.000 3.325 0.035
H12 #25 O3 #3 2.713 0.146 0.411 -0.265 0.000 3.325 0.035
H12 #25 O4 #4 2.824 0.036 0.228 -0.192 0.000 3.280 0.036
H12 #25 C4 #10 2.940 0.133 0.350 -0.217 0.000 3.633 0.027
H12 #25 H8 #21 2.538 0.028 0.149 -0.120 0.000 2.970 0.022
H12 #25 H9 #22 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COCXUN
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 2 C3 #3 2 C4 #4 3
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 4 C12 #12 4
N1 #13 42 N2 #14 9 N3 #15 42 N4 #16 9
H2 #17 5 H3 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=N C2 #2 C=C C3 #3 C=C C4 #4 C=N
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CSP C12 #12 CSP
N1 #13 NSP N2 #14 N=C N3 #15 NSP N4 #16 N=C
H2 #17 HC H3 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.349 C2 #2 -0.136 C3 #3 -0.136 C4 #4 0.349
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
C9 #9 0.086 C10 #10 0.086 C11 #11 0.663 C12 #12 0.663
N1 #13 -0.557 N2 #14 -0.556 N3 #15 -0.557 N4 #16 -0.556
H2 #17 0.150 H3 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150 H8 #22 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000
H2 #17 0.000 H3 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 24.42247
Bond Stretching 2.56466
Angle Bending 8.73352
Out-of-Plane Bending 0.00000
Stretch-Bend 1.17282
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -1.52000
Total Torsion -1.52000
Nonbonded
vdW Repulsion 63.16441
vdW Attraction -28.69214
Net vdW 34.47227
Electrostatic -21.00081
RMS gradient = 1.47E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 2 1 1.489 1.468 0.021 0.141 4.565
C1 #1 C9 #9 3 37 1 1.491 1.457 0.034 0.351 4.488
C1 #1 N2 #14 3 9 0 1.297 1.290 0.007 0.035 10.077
C2 #2 C3 #3 2 2 0 1.335 1.333 0.002 0.002 9.505
C2 #2 H2 #17 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #3 C4 #4 2 3 1 1.489 1.468 0.021 0.142 4.565
C3 #3 H3 #18 2 5 0 1.086 1.083 0.003 0.003 5.170
C4 #4 C10 #10 3 37 1 1.491 1.457 0.034 0.351 4.488
C4 #4 N4 #16 3 9 0 1.297 1.290 0.007 0.035 10.077
C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.178 5.573
C5 #5 C10 #10 37 37 0 1.406 1.374 0.032 0.388 5.573
C5 #5 H5 #19 37 5 0 1.089 1.084 0.005 0.008 5.306
C6 #6 C7 #7 37 37 0 1.391 1.374 0.017 0.107 5.573
C6 #6 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.178 5.573
C7 #7 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #8 C9 #9 37 37 0 1.406 1.374 0.032 0.389 5.573
C8 #8 H8 #22 37 5 0 1.089 1.084 0.005 0.008 5.306
C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.228 5.573
C11 #11 N1 #13 4 42 0 1.159 1.160 -0.001 0.003 16.582
C11 #11 N2 #14 4 9 1 1.337 1.338 -0.001 0.001 7.041
C12 #12 N3 #15 4 42 0 1.159 1.160 -0.001 0.003 16.582
C12 #12 N4 #16 4 9 1 1.337 1.338 -0.001 0.001 7.041
TOTAL BOND STRAIN ENERGY = 2.5647
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C9 2 3 37 2 115.778 112.935 2.843 0.169 0.973
C2 C1 #1 N2 2 3 9 1 125.732 122.253 3.479 0.215 0.831
C9 C1 #1 N2 37 3 9 1 118.490 119.569 -1.079 0.026 0.997
C1 C2 #2 C3 3 2 2 1 122.857 111.297 11.560 1.468 0.545
C1 C2 #2 H2 3 2 5 1 118.288 117.291 0.997 0.011 0.487
C3 C2 #2 H2 2 2 5 0 118.855 121.004 -2.149 0.055 0.535
C2 C3 #3 C4 2 2 3 1 122.856 111.297 11.559 1.468 0.545
C2 C3 #3 H3 2 2 5 0 118.858 121.004 -2.146 0.055 0.535
C4 C3 #3 H3 3 2 5 1 118.285 117.291 0.994 0.010 0.487
C3 C4 #4 C10 2 3 37 2 115.779 112.935 2.844 0.169 0.973
C3 C4 #4 N4 2 3 9 1 125.732 122.253 3.479 0.215 0.831
C10 C4 #4 N4 37 3 9 1 118.489 119.569 -1.080 0.026 0.997
C6 C5 #5 C10 37 37 37 0 120.647 119.977 0.670 0.007 0.669
C6 C5 #5 H5 37 37 5 0 118.513 120.571 -2.058 0.053 0.563
C10 C5 #5 H5 37 37 5 0 120.841 120.571 0.270 0.001 0.563
C5 C6 #6 C7 37 37 37 0 119.892 119.977 -0.085 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.002 120.571 -0.569 0.004 0.563
C7 C6 #6 H6 37 37 5 0 120.105 120.571 -0.466 0.003 0.563
C6 C7 #7 C8 37 37 37 0 119.891 119.977 -0.086 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563
C8 C7 #7 H7 37 37 5 0 120.002 120.571 -0.569 0.004 0.563
C7 C8 #8 C9 37 37 37 0 120.648 119.977 0.671 0.007 0.669
C7 C8 #8 H8 37 37 5 0 118.515 120.571 -2.056 0.053 0.563
C9 C8 #8 H8 37 37 5 0 120.837 120.571 0.266 0.001 0.563
C1 C9 #9 C8 3 37 37 1 119.175 114.475 4.700 0.374 0.798
C1 C9 #9 C10 3 37 37 1 121.368 114.475 6.893 0.791 0.798
C8 C9 #9 C10 37 37 37 0 119.458 119.977 -0.519 0.004 0.669
C4 C10 #10 C5 3 37 37 1 119.174 114.475 4.699 0.374 0.798
C4 C10 #10 C9 3 37 37 1 121.362 114.475 6.887 0.790 0.798
C5 C10 #10 C9 37 37 37 0 119.464 119.977 -0.513 0.004 0.669
N1 C11 #11 N2 42 4 9 1 178.612 180.000 -1.388 0.023 0.537
N3 C12 #12 N4 42 4 9 1 178.614 180.000 -1.386 0.023 0.537
C1 N2 #14 C11 3 9 4 1 120.111 113.272 6.839 1.166 1.194
C4 N4 #16 C12 3 9 4 1 120.111 113.272 6.839 1.166 1.194
TOTAL ANGLE STRAIN ENERGY = 8.7335
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C9 2 3 37 3 115.778 2.843 0.021 0.045 0.300
C9 C1 #1 C2 37 3 2 3 115.778 2.843 0.034 0.073 0.300
C2 C1 #1 N2 2 3 9 1 125.732 3.479 0.021 0.042 0.227
N2 C1 #1 C2 9 3 2 1 125.732 3.479 0.007 0.037 0.610
C9 C1 #1 N2 37 3 9 2 118.490 -1.079 0.034 -0.028 0.300
N2 C1 #1 C9 9 3 37 2 118.490 -1.079 0.007 -0.006 0.300
C1 C2 #2 C3 3 2 2 2 122.857 11.560 0.021 0.069 0.112
C3 C2 #2 C1 2 2 3 2 122.857 11.560 0.002 0.008 0.155
C1 C2 #2 H2 3 2 5 1 118.288 0.997 0.021 0.014 0.264
H2 C2 #2 C1 5 2 3 1 118.288 0.997 0.003 0.001 0.156
C3 C2 #2 H2 2 2 5 0 118.855 -2.149 0.002 -0.002 0.207
H2 C2 #2 C3 5 2 2 0 118.855 -2.149 0.003 -0.002 0.157
C2 C3 #3 C4 2 2 3 2 122.856 11.559 0.002 0.008 0.155
C4 C3 #3 C2 3 2 2 2 122.856 11.559 0.021 0.069 0.112
C2 C3 #3 H3 2 2 5 0 118.858 -2.146 0.002 -0.002 0.207
H3 C3 #3 C2 5 2 2 0 118.858 -2.146 0.003 -0.002 0.157
C4 C3 #3 H3 3 2 5 1 118.285 0.994 0.021 0.014 0.264
H3 C3 #3 C4 5 2 3 1 118.285 0.994 0.003 0.001 0.156
C3 C4 #4 C10 2 3 37 3 115.779 2.844 0.021 0.045 0.300
C10 C4 #4 C3 37 3 2 3 115.779 2.844 0.034 0.073 0.300
C3 C4 #4 N4 2 3 9 1 125.732 3.479 0.021 0.042 0.227
N4 C4 #4 C3 9 3 2 1 125.732 3.479 0.007 0.037 0.610
C10 C4 #4 N4 37 3 9 2 118.489 -1.080 0.034 -0.028 0.300
N4 C4 #4 C10 9 3 37 2 118.489 -1.080 0.007 -0.006 0.300
C6 C5 #5 C10 37 37 37 0 120.647 0.670 0.022 -0.015 -0.411
C10 C5 #5 C6 37 37 37 0 120.647 0.670 0.032 -0.022 -0.411
C6 C5 #5 H5 37 37 5 0 118.513 -2.058 0.022 -0.028 0.250
H5 C5 #5 C6 5 37 37 0 118.513 -2.058 0.005 -0.007 0.279
C10 C5 #5 H5 37 37 5 0 120.841 0.270 0.032 0.005 0.250
H5 C5 #5 C10 5 37 37 0 120.841 0.270 0.005 0.001 0.279
C5 C6 #6 C7 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411
C7 C6 #6 C5 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411
C5 C6 #6 H6 37 37 5 0 120.002 -0.569 0.022 -0.008 0.250
H6 C6 #6 C5 5 37 37 0 120.002 -0.569 0.004 -0.002 0.279
C7 C6 #6 H6 37 37 5 0 120.105 -0.466 0.017 -0.005 0.250
H6 C6 #6 C7 5 37 37 0 120.105 -0.466 0.004 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 119.891 -0.086 0.017 0.001 -0.411
C8 C7 #7 C6 37 37 37 0 119.891 -0.086 0.022 0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250
H7 C7 #7 C6 5 37 37 0 120.107 -0.464 0.004 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 120.002 -0.569 0.022 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 120.002 -0.569 0.004 -0.002 0.279
C7 C8 #8 C9 37 37 37 0 120.648 0.671 0.022 -0.015 -0.411
C9 C8 #8 C7 37 37 37 0 120.648 0.671 0.032 -0.022 -0.411
C7 C8 #8 H8 37 37 5 0 118.515 -2.056 0.022 -0.028 0.250
H8 C8 #8 C7 5 37 37 0 118.515 -2.056 0.005 -0.007 0.279
C9 C8 #8 H8 37 37 5 0 120.837 0.266 0.032 0.005 0.250
H8 C8 #8 C9 5 37 37 0 120.837 0.266 0.005 0.001 0.279
C1 C9 #9 C8 3 37 37 1 119.175 4.700 0.034 0.072 0.179
C8 C9 #9 C1 37 37 3 1 119.175 4.700 0.032 0.082 0.217
C1 C9 #9 C10 3 37 37 1 121.368 6.893 0.034 0.106 0.179
C10 C9 #9 C1 37 37 3 1 121.368 6.893 0.024 0.092 0.217
C8 C9 #9 C10 37 37 37 0 119.458 -0.519 0.032 0.017 -0.411
C10 C9 #9 C8 37 37 37 0 119.458 -0.519 0.024 0.013 -0.411
C4 C10 #10 C5 3 37 37 1 119.174 4.699 0.034 0.072 0.179
C5 C10 #10 C4 37 37 3 1 119.174 4.699 0.032 0.082 0.217
C4 C10 #10 C9 3 37 37 1 121.362 6.887 0.034 0.106 0.179
C9 C10 #10 C4 37 37 3 1 121.362 6.887 0.024 0.092 0.217
C5 C10 #10 C9 37 37 37 0 119.464 -0.513 0.032 0.017 -0.411
C9 C10 #10 C5 37 37 37 0 119.464 -0.513 0.024 0.013 -0.411
C1 N2 #14 C11 3 9 4 2 120.111 6.839 0.007 0.036 0.300
C11 N2 #14 C1 4 9 3 2 120.111 6.839 -0.001 -0.006 0.300
C4 N4 #16 C12 3 9 4 2 120.111 6.839 0.007 0.036 0.300
C12 N4 #16 C4 4 9 3 2 120.111 6.839 -0.001 -0.006 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1728
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C9 N2 #14 2 3 37 9 0.000 0.000 0.130
C2 C1 N2 C9 #9 2 3 9 37 0.000 0.000 0.130
C9 C1 N2 C2 #2 37 3 9 2 0.000 0.000 0.130
C1 C2 C3 H2 #17 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #3 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #1 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #18 2 2 3 5 0.000 0.000 0.012
C2 C3 H3 C4 #4 2 2 5 3 0.000 0.000 0.012
C4 C3 H3 C2 #2 3 2 5 2 0.000 0.000 0.012
C3 C4 C10 N4 #16 2 3 37 9 0.000 0.000 0.130
C3 C4 N4 C10 #10 2 3 9 37 0.000 0.000 0.130
C10 C4 N4 C3 #3 37 3 9 2 0.000 0.000 0.130
C6 C5 C10 H5 #19 37 37 37 5 0.000 0.000 0.015
C6 C5 H5 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #21 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #22 37 37 37 5 0.000 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015
C1 C9 C8 C10 #10 3 37 37 37 0.000 0.000 0.027
C1 C9 C10 C8 #8 3 37 37 37 0.000 0.000 0.027
C8 C9 C10 C1 #1 37 37 37 3 0.000 0.000 0.027
C4 C10 C5 C9 #9 3 37 37 37 0.000 0.000 0.027
C4 C10 C9 C5 #5 3 37 37 37 0.000 0.000 0.027
C5 C10 C9 C4 #4 37 37 37 3 0.000 0.000 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 2 2 3 0 -0.001 0.000 0.000 12.000 0.000
C1 C2 #2 C3 #3 H3 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
C1 C9 #9 C8 #8 C7 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C1 C9 #9 C8 #8 H8 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C1 C9 #9 C10 #10 C4 3 37 37 3 0 0.000 0.000 0.000 7.000 0.000
C1 C9 #9 C10 #10 C5 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C2 C1 #1 C9 #9 C8 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000
C2 C1 #1 C9 #9 C10 2 3 37 37 1 0.000 0.000 0.000 2.500 0.000
C2 C1 #1 N2 #14 C11 2 3 9 4 0 0.000 0.000 0.000 16.000 0.000
C2 C3 #3 C4 #4 C10 2 2 3 37 1 0.000 0.000 0.000 2.500 0.000
C2 C3 #3 C4 #4 N4 2 2 3 9 1 -180.000 0.000 0.296 1.514 0.481
C3 C2 #2 C1 #1 C9 2 2 3 37 1 0.001 0.000 0.000 2.500 0.000
C3 C2 #2 C1 #1 N2 2 2 3 9 1 -180.000 0.000 0.296 1.514 0.481
C3 C4 #4 C10 #10 C5 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000
C3 C4 #4 C10 #10 C9 2 3 37 37 1 0.000 0.000 0.000 2.500 0.000
C3 C4 #4 N4 #16 C12 2 3 9 4 0 0.001 0.000 0.000 16.000 0.000
C4 C3 #3 C2 #2 H2 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000
C4 C10 #10 C5 #5 C6 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C4 C10 #10 C5 #5 H5 3 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C4 C10 #10 C9 #9 C8 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C5 C10 #10 C4 #4 N4 37 37 3 9 1 -0.001 0.000 0.000 2.500 0.000
C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C9 #9 C1 #1 N2 37 37 3 9 1 0.000 0.000 0.000 2.500 0.000
C9 C1 #1 C2 #2 H2 37 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C9 C1 #1 N2 #14 C11 37 3 9 4 0 180.000 0.000 0.000 16.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C9 C10 #10 C4 #4 N4 37 37 3 9 1 -180.000 0.000 0.000 2.500 0.000
C9 C10 #10 C5 #5 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C4 #4 C3 #3 H3 37 3 2 5 1 179.998 0.000 0.000 2.500 0.000
C10 C4 #4 N4 #16 C12 37 3 9 4 0 -179.999 0.000 0.000 16.000 0.000
C10 C5 #5 C6 #6 H6 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C10 C9 #9 C1 #1 N2 37 37 3 9 1 180.000 0.000 0.000 2.500 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
N2 C1 #1 C2 #2 H2 9 3 2 5 1 0.001 -0.760 -0.290 1.519 -0.470
N4 C4 #4 C3 #3 H3 9 3 2 5 1 -0.002 -0.760 -0.290 1.519 -0.470
H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.5200
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.471 34.472 63.164 -28.692 -21.001 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.951 1.241 2.188 -0.946 10.133 3.984 0.068
C5 #5 C1 #1 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067
C5 #5 C2 #2 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068
C5 #5 C3 #3 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068
C6 #6 C1 #1 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067
C6 #6 C4 #4 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067
C7 #7 C1 #1 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067
C7 #7 C4 #4 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067
C8 #8 C2 #2 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068
C8 #8 C3 #3 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068
C8 #8 C4 #4 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067
C8 #8 C5 #5 2.782 4.145 6.054 -1.908 1.979 4.193 0.068
C9 #9 C3 #3 2.870 3.034 4.598 -1.564 -0.997 4.193 0.068
C9 #9 C6 #6 2.805 3.817 5.625 -1.808 -1.128 4.193 0.068
C10 #10 C2 #2 2.870 3.034 4.597 -1.563 -0.997 4.193 0.068
C10 #10 C7 #7 2.805 3.818 5.626 -1.808 -1.128 4.193 0.068
C11 #11 C2 #2 2.838 3.249 4.881 -1.631 -7.755 4.174 0.068
C11 #11 C3 #3 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068
C11 #11 C8 #8 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068
C11 #11 C9 #9 3.642 0.036 0.365 -0.329 3.856 4.174 0.068
C11 #11 C10 #10 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068
C12 #12 C2 #2 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068
C12 #12 C3 #3 2.838 3.249 4.881 -1.631 -7.755 4.174 0.068
C12 #12 C5 #5 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068
C12 #12 C9 #9 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068
C12 #12 C10 #10 3.642 0.036 0.365 -0.329 3.856 4.174 0.068
N1 #13 C1 #1 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070
N1 #13 C2 #2 3.528 0.042 0.378 -0.336 7.011 4.055 0.068
N2 #14 C3 #3 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066
N2 #14 C4 #4 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069
N2 #14 C7 #7 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066
N2 #14 C8 #8 2.797 2.476 3.847 -1.371 7.297 4.015 0.066
N2 #14 C10 #10 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066
N3 #15 C3 #3 3.528 0.042 0.378 -0.336 7.011 4.055 0.068
N3 #15 C4 #4 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070
N4 #16 C1 #1 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069
N4 #16 C2 #2 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066
N4 #16 C5 #5 2.797 2.477 3.848 -1.371 7.297 4.015 0.066
N4 #16 C6 #6 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066
N4 #16 C9 #9 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066
H2 #17 C4 #4 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027
H2 #17 C9 #9 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025
H2 #17 C10 #10 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025
H2 #17 C11 #11 2.576 1.122 1.701 -0.578 12.578 3.763 0.025
H2 #17 N1 #13 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030
H2 #17 N2 #14 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031
H3 #18 C1 #1 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027
H3 #18 C9 #9 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025
H3 #18 C10 #10 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025
H3 #18 C12 #12 2.576 1.122 1.701 -0.578 12.578 3.763 0.025
H3 #18 N3 #15 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030
H3 #18 N4 #16 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031
H3 #18 H2 #17 2.383 0.122 0.302 -0.180 2.303 2.970 0.022
H5 #19 C4 #4 2.716 0.446 0.807 -0.361 4.719 3.633 0.027
H5 #19 C7 #7 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H5 #19 C8 #8 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H5 #19 C9 #9 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025
H5 #19 C12 #12 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025
H5 #19 N4 #16 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031
H6 #20 C8 #8 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #20 C9 #9 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H6 #20 C10 #10 3.418 -0.007 0.090 -0.097 0.928 3.793 0.025
H6 #20 H5 #19 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
H7 #21 C5 #5 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H7 #21 C9 #9 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025
H7 #21 C10 #10 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #22 C1 #1 2.716 0.446 0.807 -0.361 4.719 3.633 0.027
H8 #22 C5 #5 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H8 #22 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H8 #22 C10 #10 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025
H8 #22 C11 #11 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025
H8 #22 N2 #14 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031
H8 #22 H7 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COGDEH
RING 1 HAS 4 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39
N5 #5 9 N6 #6 9 C1 #7 63 C2 #8 3
C3 #9 3 C4 #10 2 C5 #11 2 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H4 #18 5 H5 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL
N5 #5 N=C N6 #6 N=C C1 #7 C5A C2 #8 C=N
C3 #9 C=N C4 #10 C=C C5 #11 C=C C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H4 #18 HC H5 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772
N5 #5 -0.652 N6 #6 -0.576 C1 #7 0.312 C2 #8 0.436
C3 #9 0.364 C4 #10 -0.136 C5 #11 -0.178 C6 #12 0.028
C7 #13 0.086 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 -0.150 H4 #18 0.150 H5 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150 H11 #23 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000
N5 #5 0.000 N6 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H4 #18 0.000 H5 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 106.99152
Bond Stretching 2.97279
Angle Bending 6.66394
Out-of-Plane Bending 0.00000
Stretch-Bend 1.12810
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.68300
Total Torsion -0.68300
Nonbonded
vdW Repulsion 58.29671
vdW Attraction -26.97733
Net vdW 31.31939
Electrostatic 65.59030
RMS gradient = 2.75E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 66 66 0 1.377 1.368 0.009 0.021 3.874
N1 #1 C1 #7 66 63 0 1.317 1.313 0.004 0.012 8.326
N2 #2 N3 #3 66 65 0 1.327 1.323 0.004 0.007 7.243
N3 #3 N4 #4 65 39 0 1.338 1.339 -0.001 0.001 5.513
N4 #4 N5 #5 39 9 1 1.353 1.337 0.016 0.080 4.685
N4 #4 C1 #7 39 63 0 1.386 1.364 0.022 0.211 6.301
N5 #5 C2 #8 9 3 0 1.302 1.290 0.012 0.100 10.077
N6 #6 C1 #7 9 63 1 1.361 1.345 0.016 0.121 6.824
N6 #6 C3 #9 9 3 0 1.304 1.290 0.014 0.141 10.077
C2 #8 C3 #9 3 3 1 1.535 1.489 0.046 0.608 4.418
C2 #8 C4 #10 3 2 1 1.478 1.468 0.010 0.032 4.565
C3 #9 C7 #13 3 37 1 1.481 1.457 0.024 0.179 4.488
C4 #10 C5 #11 2 2 0 1.336 1.333 0.003 0.008 9.505
C4 #10 H4 #18 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #11 C6 #12 2 37 1 1.463 1.449 0.014 0.071 5.007
C5 #11 H5 #19 2 5 0 1.087 1.083 0.004 0.006 5.170
C6 #12 C7 #13 37 37 0 1.401 1.374 0.027 0.277 5.573
C6 #12 C8 #14 37 37 0 1.401 1.374 0.027 0.280 5.573
C7 #13 C11 #17 37 37 0 1.401 1.374 0.027 0.285 5.573
C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.207 5.573
C8 #14 H8 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.141 5.573
C9 #15 H9 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C10 #16 C11 #17 37 37 0 1.394 1.374 0.020 0.159 5.573
C10 #16 H10 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #17 H11 #23 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.9728
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C1 66 66 63 0 106.340 106.735 -0.395 0.005 1.406
N1 N2 #2 N3 66 66 65 0 111.327 111.306 0.021 0.000 1.932
N2 N3 #3 N4 66 65 39 0 105.166 106.360 -1.194 0.050 1.589
N3 N4 #4 N5 65 39 9 1 122.738 122.487 0.251 0.002 1.170
N3 N4 #4 C1 65 39 63 0 109.903 112.087 -2.184 0.136 1.284
N5 N4 #4 C1 9 39 63 1 127.360 127.725 -0.365 0.003 0.981
N4 N5 #5 C2 39 9 3 1 111.838 108.538 3.300 0.326 1.396
C1 N6 #6 C3 63 9 3 1 115.068 109.989 5.079 0.680 1.247
N1 C1 #7 N4 66 63 39 0 107.265 110.865 -3.600 0.295 1.012
N1 C1 #7 N6 66 63 9 1 131.209 133.020 -1.811 0.066 0.912
N4 C1 #7 N6 39 63 9 1 121.526 121.741 -0.215 0.001 1.068
N5 C2 #8 C3 9 3 3 1 122.872 115.704 7.168 1.123 1.050
N5 C2 #8 C4 9 3 2 1 119.509 122.253 -2.744 0.140 0.831
C3 C2 #8 C4 3 3 2 2 117.619 113.239 4.380 0.390 0.957
N6 C3 #9 C2 9 3 3 1 121.337 115.704 5.633 0.702 1.050
N6 C3 #9 C7 9 3 37 1 120.736 119.569 1.167 0.030 0.997
C2 C3 #9 C7 3 3 37 2 117.927 114.949 2.978 0.177 0.932
C2 C4 #10 C5 3 2 2 1 121.180 111.297 9.883 1.086 0.545
C2 C4 #10 H4 3 2 5 1 116.967 117.291 -0.324 0.001 0.487
C5 C4 #10 H4 2 2 5 0 121.854 121.004 0.850 0.008 0.535
C4 C5 #11 C6 2 2 37 1 122.529 117.508 5.021 0.319 0.598
C4 C5 #11 H5 2 2 5 0 119.566 121.004 -1.438 0.024 0.535
C6 C5 #11 H5 37 2 5 1 117.905 117.423 0.482 0.002 0.491
C5 C6 #12 C7 2 37 37 1 121.443 119.695 1.748 0.047 0.712
C5 C6 #12 C8 2 37 37 1 119.614 119.695 -0.081 0.000 0.712
C7 C6 #12 C8 37 37 37 0 118.943 119.977 -1.034 0.016 0.669
C3 C7 #13 C6 3 37 37 1 119.303 114.475 4.828 0.394 0.798
C3 C7 #13 C11 3 37 37 1 120.177 114.475 5.702 0.546 0.798
C6 C7 #13 C11 37 37 37 0 120.520 119.977 0.543 0.004 0.669
C6 C8 #14 C9 37 37 37 0 120.508 119.977 0.531 0.004 0.669
C6 C8 #14 H8 37 37 5 0 120.801 120.571 0.230 0.001 0.563
C9 C8 #14 H8 37 37 5 0 118.692 120.571 -1.879 0.044 0.563
C8 C9 #15 C10 37 37 37 0 120.172 119.977 0.195 0.001 0.669
C8 C9 #15 H9 37 37 5 0 119.952 120.571 -0.619 0.005 0.563
C10 C9 #15 H9 37 37 5 0 119.876 120.571 -0.695 0.006 0.563
C9 C10 #16 C11 37 37 37 0 119.919 119.977 -0.058 0.000 0.669
C9 C10 #16 H10 37 37 5 0 120.116 120.571 -0.455 0.003 0.563
C11 C10 #16 H10 37 37 5 0 119.965 120.571 -0.606 0.005 0.563
C7 C11 #17 C10 37 37 37 0 119.939 119.977 -0.038 0.000 0.669
C7 C11 #17 H11 37 37 5 0 120.787 120.571 0.216 0.001 0.563
C10 C11 #17 H11 37 37 5 0 119.274 120.571 -1.297 0.021 0.563
TOTAL ANGLE STRAIN ENERGY = 6.6639
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C1 66 66 63 0 106.340 -0.395 0.009 -0.001 0.077
C1 N1 #1 N2 63 66 66 0 106.340 -0.395 0.004 -0.001 0.234
N1 N2 #2 N3 66 66 65 0 111.327 0.021 0.009 0.000 0.101
N3 N2 #2 N1 65 66 66 0 111.327 0.021 0.004 0.000 0.199
N2 N3 #3 N4 66 65 39 0 105.166 -1.194 0.004 -0.003 0.258
N4 N3 #3 N2 39 65 66 0 105.166 -1.194 -0.001 0.001 0.397
N3 N4 #4 N5 65 39 9 1 122.738 0.251 -0.001 0.000 0.300
N5 N4 #4 N3 9 39 65 1 122.738 0.251 0.016 0.003 0.300
N3 N4 #4 C1 65 39 63 0 109.903 -2.184 -0.001 0.003 0.506
C1 N4 #4 N3 63 39 65 0 109.903 -2.184 0.022 -0.090 0.741
N5 N4 #4 C1 9 39 63 1 127.360 -0.365 0.016 -0.004 0.300
C1 N4 #4 N5 63 39 9 1 127.360 -0.365 0.022 -0.006 0.300
N4 N5 #5 C2 39 9 3 2 111.838 3.300 0.016 0.039 0.300
C2 N5 #5 N4 3 9 39 2 111.838 3.300 0.012 0.030 0.300
C1 N6 #6 C3 63 9 3 2 115.068 5.079 0.016 0.061 0.300
C3 N6 #6 C1 3 9 63 2 115.068 5.079 0.014 0.054 0.300
N1 C1 #7 N4 66 63 39 0 107.265 -3.600 0.004 -0.021 0.525
N4 C1 #7 N1 39 63 66 0 107.265 -3.600 0.022 -0.087 0.436
N1 C1 #7 N6 66 63 9 1 131.209 -1.811 0.004 -0.006 0.300
N6 C1 #7 N1 9 63 66 1 131.209 -1.811 0.016 -0.022 0.300
N4 C1 #7 N6 39 63 9 1 121.526 -0.215 0.022 -0.004 0.300
N6 C1 #7 N4 9 63 39 1 121.526 -0.215 0.016 -0.003 0.300
N5 C2 #8 C3 9 3 3 1 122.872 7.168 0.012 0.064 0.300
C3 C2 #8 N5 3 3 9 1 122.872 7.168 0.046 0.247 0.300
N5 C2 #8 C4 9 3 2 1 119.509 -2.744 0.012 -0.050 0.610
C4 C2 #8 N5 2 3 9 1 119.509 -2.744 0.010 -0.016 0.227
C3 C2 #8 C4 3 3 2 3 117.619 4.380 0.046 0.151 0.300
C4 C2 #8 C3 2 3 3 3 117.619 4.380 0.010 0.033 0.300
N6 C3 #9 C2 9 3 3 1 121.337 5.633 0.014 0.060 0.300
C2 C3 #9 N6 3 3 9 1 121.337 5.633 0.046 0.194 0.300
N6 C3 #9 C7 9 3 37 2 120.736 1.167 0.014 0.012 0.300
C7 C3 #9 N6 37 3 9 2 120.736 1.167 0.024 0.021 0.300
C2 C3 #9 C7 3 3 37 3 117.927 2.978 0.046 0.103 0.300
C7 C3 #9 C2 37 3 3 3 117.927 2.978 0.024 0.054 0.300
C2 C4 #10 C5 3 2 2 2 121.180 9.883 0.010 0.028 0.112
C5 C4 #10 C2 2 2 3 2 121.180 9.883 0.003 0.013 0.155
C2 C4 #10 H4 3 2 5 1 116.967 -0.324 0.010 -0.002 0.264
H4 C4 #10 C2 5 2 3 1 116.967 -0.324 0.002 0.000 0.156
C5 C4 #10 H4 2 2 5 0 121.854 0.850 0.003 0.002 0.207
H4 C4 #10 C5 5 2 2 0 121.854 0.850 0.002 0.001 0.157
C4 C5 #11 C6 2 2 37 2 122.529 5.021 0.003 0.006 0.143
C6 C5 #11 C4 37 2 2 2 122.529 5.021 0.014 0.031 0.172
C4 C5 #11 H5 2 2 5 0 119.566 -1.438 0.003 -0.003 0.207
H5 C5 #11 C4 5 2 2 0 119.566 -1.438 0.004 -0.002 0.157
C6 C5 #11 H5 37 2 5 2 117.905 0.482 0.014 0.005 0.288
H5 C5 #11 C6 5 2 37 2 117.905 0.482 0.004 0.001 0.153
C5 C6 #12 C7 2 37 37 1 121.443 1.748 0.014 0.020 0.321
C7 C6 #12 C5 37 37 2 1 121.443 1.748 0.027 0.028 0.235
C5 C6 #12 C8 2 37 37 1 119.614 -0.081 0.014 -0.001 0.321
C8 C6 #12 C5 37 37 2 1 119.614 -0.081 0.027 -0.001 0.235
C7 C6 #12 C8 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411
C8 C6 #12 C7 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411
C3 C7 #13 C6 3 37 37 1 119.303 4.828 0.024 0.052 0.179
C6 C7 #13 C3 37 37 3 1 119.303 4.828 0.027 0.071 0.217
C3 C7 #13 C11 3 37 37 1 120.177 5.702 0.024 0.062 0.179
C11 C7 #13 C3 37 37 3 1 120.177 5.702 0.027 0.085 0.217
C6 C7 #13 C11 37 37 37 0 120.520 0.543 0.027 -0.015 -0.411
C11 C7 #13 C6 37 37 37 0 120.520 0.543 0.027 -0.015 -0.411
C6 C8 #14 C9 37 37 37 0 120.508 0.531 0.027 -0.015 -0.411
C9 C8 #14 C6 37 37 37 0 120.508 0.531 0.023 -0.013 -0.411
C6 C8 #14 H8 37 37 5 0 120.801 0.230 0.027 0.004 0.250
H8 C8 #14 C6 5 37 37 0 120.801 0.230 0.004 0.001 0.279
C9 C8 #14 H8 37 37 5 0 118.692 -1.879 0.023 -0.027 0.250
H8 C8 #14 C9 5 37 37 0 118.692 -1.879 0.004 -0.006 0.279
C8 C9 #15 C10 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411
C10 C9 #15 C8 37 37 37 0 120.172 0.195 0.019 -0.004 -0.411
C8 C9 #15 H9 37 37 5 0 119.952 -0.619 0.023 -0.009 0.250
H9 C9 #15 C8 5 37 37 0 119.952 -0.619 0.004 -0.002 0.279
C10 C9 #15 H9 37 37 5 0 119.876 -0.695 0.019 -0.008 0.250
H9 C9 #15 C10 5 37 37 0 119.876 -0.695 0.004 -0.002 0.279
C9 C10 #16 C11 37 37 37 0 119.919 -0.058 0.019 0.001 -0.411
C11 C10 #16 C9 37 37 37 0 119.919 -0.058 0.020 0.001 -0.411
C9 C10 #16 H10 37 37 5 0 120.116 -0.455 0.019 -0.005 0.250
H10 C10 #16 C9 5 37 37 0 120.116 -0.455 0.004 -0.001 0.279
C11 C10 #16 H10 37 37 5 0 119.965 -0.606 0.020 -0.008 0.250
H10 C10 #16 C11 5 37 37 0 119.965 -0.606 0.004 -0.002 0.279
C7 C11 #17 C10 37 37 37 0 119.939 -0.038 0.027 0.001 -0.411
C10 C11 #17 C7 37 37 37 0 119.939 -0.038 0.020 0.001 -0.411
C7 C11 #17 H11 37 37 5 0 120.787 0.216 0.027 0.004 0.250
H11 C11 #17 C7 5 37 37 0 120.787 0.216 0.004 0.001 0.279
C10 C11 #17 H11 37 37 5 0 119.274 -1.297 0.020 -0.017 0.250
H11 C11 #17 C10 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1281
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N4 N5 C1 #7 65 39 9 63 0.000 0.000 0.020
N3 N4 C1 N5 #5 65 39 63 9 0.000 0.000 0.020
N5 N4 C1 N3 #3 9 39 63 65 0.000 0.000 0.020
N1 C1 N4 N6 #6 66 63 39 9 0.000 0.000 0.050
N1 C1 N6 N4 #4 66 63 9 39 0.000 0.000 0.050
N4 C1 N6 N1 #1 39 63 9 66 0.000 0.000 0.050
N5 C2 C3 C4 #10 9 3 3 2 0.000 0.000 0.130
N5 C2 C4 C3 #9 9 3 2 3 0.000 0.000 0.130
C3 C2 C4 N5 #5 3 3 2 9 0.000 0.000 0.130
N6 C3 C2 C7 #13 9 3 3 37 0.000 0.000 0.130
N6 C3 C7 C2 #8 9 3 37 3 0.000 0.000 0.130
C2 C3 C7 N6 #6 3 3 37 9 0.000 0.000 0.130
C2 C4 C5 H4 #18 3 2 2 5 0.000 0.000 0.012
C2 C4 H4 C5 #11 3 2 5 2 0.000 0.000 0.012
C5 C4 H4 C2 #8 2 2 5 3 0.000 0.000 0.012
C4 C5 C6 H5 #19 2 2 37 5 0.000 0.000 0.017
C4 C5 H5 C6 #12 2 2 5 37 0.000 0.000 0.017
C6 C5 H5 C4 #10 37 2 5 2 0.000 0.000 0.017
C5 C6 C7 C8 #14 2 37 37 37 0.000 0.000 0.031
C5 C6 C8 C7 #13 2 37 37 37 0.000 0.000 0.031
C7 C6 C8 C5 #11 37 37 37 2 0.000 0.000 0.031
C3 C7 C6 C11 #17 3 37 37 37 0.000 0.000 0.027
C3 C7 C11 C6 #12 3 37 37 37 0.000 0.000 0.027
C6 C7 C11 C3 #9 37 37 37 3 0.000 0.000 0.027
C6 C8 C9 H8 #20 37 37 37 5 0.000 0.000 0.015
C6 C8 H8 C9 #15 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C6 #12 37 37 5 37 0.000 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #16 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #14 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H10 #22 37 37 37 5 0.000 0.000 0.015
C9 C10 H10 C11 #17 37 37 5 37 0.000 0.000 0.015
C11 C10 H10 C9 #15 37 37 5 37 0.000 0.000 0.015
C7 C11 C10 H11 #23 37 37 37 5 0.000 0.000 0.015
C7 C11 H11 C10 #16 37 37 5 37 0.000 0.000 0.015
C10 C11 H11 C7 #13 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.001 0.000 0.000 7.000 0.000
N1 C1 #7 N4 #4 N3 66 63 39 65 0 0.002 0.000 0.000 4.000 0.000
N1 C1 #7 N4 #4 N5 66 63 39 9 0 180.000 0.000 0.000 4.000 0.000
N1 C1 #7 N6 #6 C3 66 63 9 3 1 179.998 0.000 0.000 1.800 0.000
N2 N1 #1 C1 #7 N4 66 66 63 39 0 -0.001 0.000 0.000 7.000 0.000
N2 N1 #1 C1 #7 N6 66 66 63 9 0 179.998 0.000 0.000 7.000 0.000
N2 N3 #3 N4 #4 N5 66 65 39 9 0 -180.000 0.000 0.000 4.000 0.000
N2 N3 #3 N4 #4 C1 66 65 39 63 0 -0.002 0.000 0.000 4.000 0.000
N3 N2 #2 N1 #1 C1 65 66 66 63 0 0.000 0.000 0.000 7.000 0.000
N3 N4 #4 N5 #5 C2 65 39 9 3 1 179.999 0.000 0.000 6.000 0.000
N3 N4 #4 C1 #7 N6 65 39 63 9 0 -179.997 0.000 0.000 4.000 0.000
N4 N5 #5 C2 #8 C3 39 9 3 3 0 0.000 0.000 0.000 16.000 0.000
N4 N5 #5 C2 #8 C4 39 9 3 2 0 -179.999 0.000 0.000 16.000 0.000
N4 C1 #7 N6 #6 C3 39 63 9 3 1 -0.003 0.000 0.000 1.800 0.000
N5 N4 #4 C1 #7 N6 9 39 63 9 0 0.001 0.000 0.000 4.000 0.000
N5 C2 #8 C3 #9 N6 9 3 3 9 1 -0.002 0.000 0.000 0.600 0.000
N5 C2 #8 C3 #9 C7 9 3 3 37 1 -179.999 0.000 0.000 0.600 0.000
N5 C2 #8 C4 #10 C5 9 3 2 2 1 -179.999 0.000 0.296 1.514 0.481
N5 C2 #8 C4 #10 H4 9 3 2 5 1 -0.002 -0.760 -0.290 1.519 -0.470
N6 C3 #9 C2 #8 C4 9 3 3 2 1 179.997 0.000 0.000 0.600 0.000
N6 C3 #9 C7 #13 C6 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000
N6 C3 #9 C7 #13 C11 9 3 37 37 1 0.003 0.000 0.000 2.500 0.000
C1 N4 #4 N5 #5 C2 63 39 9 3 1 0.001 0.000 0.000 6.000 0.000
C1 N6 #6 C3 #9 C2 63 9 3 3 0 0.003 0.000 0.000 16.000 0.000
C1 N6 #6 C3 #9 C7 63 9 3 37 0 -180.000 0.000 0.000 16.000 0.000
C2 C3 #9 C7 #13 C6 3 3 37 37 1 0.000 0.000 0.000 2.500 0.000
C2 C3 #9 C7 #13 C11 3 3 37 37 1 -180.000 0.000 0.000 2.500 0.000
C2 C4 #10 C5 #11 C6 3 2 2 37 0 -0.002 0.000 0.000 12.000 0.000
C2 C4 #10 C5 #11 H5 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000
C3 C2 #8 C4 #10 C5 3 3 2 2 1 0.001 0.000 0.000 2.500 0.000
C3 C2 #8 C4 #10 H4 3 3 2 5 1 179.999 0.000 0.000 2.500 0.000
C3 C7 #13 C6 #12 C5 3 37 37 2 0 -0.001 0.000 0.000 7.000 0.000
C3 C7 #13 C6 #12 C8 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C3 C7 #13 C11 #17 C10 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C3 C7 #13 C11 #17 H11 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C4 C2 #8 C3 #9 C7 2 3 3 37 1 0.000 0.000 0.000 0.600 0.000
C4 C5 #11 C6 #12 C7 2 2 37 37 1 0.002 0.434 0.000 1.542 0.434
C4 C5 #11 C6 #12 C8 2 2 37 37 1 180.000 0.000 0.000 1.542 0.434
C5 C6 #12 C7 #13 C11 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C5 C6 #12 C8 #14 C9 2 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #12 C8 #14 H8 2 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C6 C5 #11 C4 #10 H4 37 2 2 5 0 180.000 0.000 0.000 12.000 0.000
C6 C7 #13 C11 #17 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #13 C11 #17 H11 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C6 C8 #14 C9 #15 C10 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C8 #14 C9 #15 H9 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #12 C5 #11 H5 37 37 2 5 1 -179.999 0.000 0.000 1.308 -0.357
C7 C6 #12 C8 #14 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C7 C6 #12 C8 #14 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C7 C11 #17 C10 #16 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C7 C11 #17 C10 #16 H10 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 C6 #12 C5 #11 H5 37 37 2 5 1 -0.001 -0.357 0.000 1.308 -0.357
C8 C6 #12 C7 #13 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H10 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H11 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C11 C10 #16 C9 #15 H9 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
H4 C4 #10 C5 #11 H5 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000
H8 C8 #14 C9 #15 H9 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H10 C10 #16 C11 #17 H11 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.6830
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
96.910 31.319 58.297 -26.977 65.590 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.492 -0.059 0.153 -0.212 15.501 3.709 0.071
N5 #5 N2 #2 3.418 -0.044 0.199 -0.243 0.000 3.709 0.071
N6 #6 N2 #2 3.502 -0.060 0.147 -0.208 0.000 3.709 0.071
N6 #6 N3 #3 3.516 -0.038 0.217 -0.256 16.814 3.841 0.072
N6 #6 N5 #5 2.920 0.774 1.555 -0.781 31.496 3.789 0.072
C2 #8 N1 #1 3.955 -0.064 0.043 -0.107 -12.211 3.823 0.067
C2 #8 N2 #2 4.286 -0.048 0.015 -0.063 0.000 3.823 0.067
C2 #8 N3 #3 3.464 0.020 0.341 -0.321 -12.904 3.938 0.070
C2 #8 C1 #7 2.680 4.650 6.702 -2.052 12.418 4.095 0.067
C3 #9 N1 #1 3.529 -0.043 0.182 -0.225 -8.559 3.823 0.067
C3 #9 N2 #2 4.334 -0.046 0.013 -0.058 0.000 3.823 0.067
C3 #9 N3 #3 3.958 -0.070 0.065 -0.135 -12.600 3.938 0.070
C3 #9 N4 #4 2.638 4.345 6.334 -1.989 26.007 3.984 0.070
C4 #10 N4 #4 3.588 0.027 0.353 -0.326 -7.162 4.095 0.069
C4 #10 N6 #6 3.778 -0.054 0.143 -0.197 5.082 4.015 0.066
C4 #10 C1 #7 4.154 -0.068 0.076 -0.144 -3.347 4.193 0.068
C5 #11 N4 #4 4.651 -0.047 0.013 -0.060 -9.724 4.095 0.069
C5 #11 N5 #5 3.617 -0.018 0.244 -0.262 7.899 4.015 0.066
C5 #11 N6 #6 4.194 -0.062 0.038 -0.100 8.041 4.015 0.066
C5 #11 C3 #9 2.890 2.168 3.441 -1.273 -5.499 4.095 0.067
C6 #12 N5 #5 4.190 -0.062 0.038 -0.100 -1.450 4.015 0.066
C6 #12 N6 #6 3.676 -0.036 0.200 -0.236 -1.093 4.015 0.066
C6 #12 C1 #7 4.734 -0.047 0.014 -0.061 0.616 4.193 0.068
C6 #12 C2 #8 2.889 2.175 3.450 -1.275 1.048 4.095 0.067
C7 #13 N4 #4 4.115 -0.069 0.065 -0.134 5.303 4.095 0.069
C7 #13 N5 #5 3.793 -0.056 0.136 -0.193 -3.643 4.015 0.066
C7 #13 C1 #7 3.638 0.049 0.390 -0.342 1.819 4.193 0.068
C7 #13 C4 #10 2.914 2.595 4.017 -1.422 -0.982 4.193 0.068
C8 #14 C2 #8 4.289 -0.062 0.037 -0.099 -5.000 4.095 0.067
C8 #14 C3 #9 3.768 -0.040 0.190 -0.230 -3.559 4.095 0.067
C8 #14 C4 #10 3.710 0.009 0.310 -0.301 1.347 4.193 0.068
C9 #15 C3 #9 4.270 -0.063 0.039 -0.102 -4.195 4.095 0.067
C9 #15 C5 #11 3.763 -0.013 0.261 -0.275 1.748 4.193 0.068
C9 #15 C7 #13 2.789 4.046 5.925 -1.878 -1.134 4.193 0.068
C10 #16 N6 #6 4.247 -0.060 0.032 -0.092 6.677 4.015 0.066
C10 #16 C3 #9 3.777 -0.042 0.184 -0.227 -3.551 4.095 0.067
C10 #16 C5 #11 4.272 -0.067 0.053 -0.120 2.056 4.193 0.068
C10 #16 C6 #12 2.809 3.772 5.567 -1.794 -0.371 4.193 0.068
C11 #17 N6 #6 2.854 1.986 3.191 -1.206 7.411 4.015 0.066
C11 #17 C1 #7 4.212 -0.068 0.064 -0.132 -3.652 4.193 0.068
C11 #17 C2 #8 3.876 -0.058 0.134 -0.191 -4.144 4.095 0.067
C11 #17 C4 #10 4.314 -0.066 0.047 -0.113 1.548 4.193 0.068
C11 #17 C5 #11 3.782 -0.020 0.246 -0.266 1.739 4.193 0.068
C11 #17 C8 #14 2.791 4.015 5.883 -1.869 1.973 4.193 0.068
H4 #18 N5 #5 2.616 0.486 0.887 -0.402 -9.135 3.489 0.031
H4 #18 C3 #9 3.550 -0.027 0.037 -0.064 3.775 3.633 0.027
H4 #18 C6 #12 3.451 -0.011 0.080 -0.091 0.303 3.793 0.025
H4 #18 C7 #13 3.998 -0.022 0.012 -0.035 1.061 3.793 0.025
H5 #19 C2 #8 3.441 -0.024 0.054 -0.078 4.661 3.633 0.027
H5 #19 C7 #13 3.457 -0.012 0.078 -0.090 0.918 3.793 0.025
H5 #19 C8 #14 2.677 0.795 1.262 -0.467 -2.055 3.793 0.025
H5 #19 H4 #18 2.445 0.074 0.227 -0.152 2.246 2.970 0.022
H8 #20 C4 #10 4.037 -0.022 0.011 -0.033 -1.653 3.793 0.025
H8 #20 C5 #11 2.703 0.714 1.153 -0.439 -2.421 3.793 0.025
H8 #20 C7 #13 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H8 #20 C10 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H8 #20 C11 #17 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #20 H5 #19 2.444 0.075 0.228 -0.153 2.996 2.970 0.022
H9 #21 C6 #12 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025
H9 #21 C7 #13 3.877 -0.024 0.019 -0.043 1.094 3.793 0.025
H9 #21 C11 #17 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H10 #22 C6 #12 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025
H10 #22 C7 #13 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H10 #22 C8 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #22 H9 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H11 #23 N6 #6 2.547 0.682 1.160 -0.477 -11.049 3.489 0.031
H11 #23 C1 #7 3.862 -0.024 0.020 -0.044 3.979 3.793 0.025
H11 #23 C3 #9 2.725 0.427 0.781 -0.353 4.898 3.633 0.027
H11 #23 C6 #12 3.423 -0.008 0.088 -0.096 0.305 3.793 0.025
H11 #23 C8 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H11 #23 C9 #15 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H11 #23 H10 #22 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COGYAY
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 65 N2 #3 39 N3 #4 65
C4 #5 64 C5 #6 64 C6 #7 37 C7 #8 37
C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37
H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 N5A N2 #3 NPYL N3 #4 N5A
C4 #5 C5B C5 #6 C5B C6 #7 CB C7 #8 CB
C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB
H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.123 N1 #2 -0.707 N2 #3 0.859 N3 #4 -0.707
C4 #5 0.412 C5 #6 0.139 C6 #7 -0.023 C7 #8 -0.150
C8 #9 -0.150 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150
H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.56560
Bond Stretching 2.41900
Angle Bending 2.48668
Out-of-Plane Bending 0.00000
Stretch-Bend 0.26562
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 35.07531
vdW Attraction -16.61749
Net vdW 18.45782
Electrostatic 15.93648
RMS gradient = 2.29E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #5 12 64 0 1.687 1.699 -0.012 0.038 3.649
N1 #2 N2 #3 65 39 0 1.366 1.339 0.027 0.277 5.513
N1 #2 C5 #6 65 64 0 1.336 1.335 0.001 0.000 8.258
N2 #3 N3 #4 39 65 0 1.362 1.339 0.023 0.193 5.513
N2 #3 C6 #7 39 37 1 1.419 1.388 0.031 0.376 5.650
N3 #4 C4 #5 65 64 0 1.331 1.335 -0.004 0.007 8.258
C4 #5 C5 #6 64 64 0 1.395 1.418 -0.023 0.167 4.313
C5 #6 H1 #13 64 5 0 1.080 1.080 0.000 0.000 5.506
C6 #7 C7 #8 37 37 0 1.403 1.374 0.029 0.309 5.573
C6 #7 C11 #12 37 37 0 1.402 1.374 0.028 0.306 5.573
C7 #8 C8 #9 37 37 0 1.396 1.374 0.022 0.193 5.573
C7 #8 H2 #14 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.166 5.573
C8 #9 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #10 C10 #11 37 37 0 1.395 1.374 0.021 0.167 5.573
C9 #10 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #11 C11 #12 37 37 0 1.396 1.374 0.022 0.193 5.573
C10 #11 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #12 H6 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.4190
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #2 C5 39 65 64 0 102.003 101.550 0.453 0.008 1.738
N1 N2 #3 N3 65 39 65 0 115.873 116.898 -1.025 0.034 1.462
N1 N2 #3 C6 65 39 37 1 122.054 121.090 0.964 0.022 1.080
N3 N2 #3 C6 65 39 37 1 122.074 121.090 0.984 0.023 1.080
N2 N3 #4 C4 39 65 64 0 101.934 101.550 0.384 0.006 1.738
CL1 C4 #5 N3 12 64 65 0 122.149 120.198 1.951 0.084 1.020
CL1 C4 #5 C5 12 64 64 0 127.444 124.058 3.386 0.213 0.869
N3 C4 #5 C5 65 64 64 0 110.408 113.570 -3.162 0.205 0.916
N1 C5 #6 C4 65 64 64 0 109.782 113.570 -3.788 0.296 0.916
N1 C5 #6 H1 65 64 5 0 120.312 118.412 1.900 0.052 0.664
C4 C5 #6 H1 64 64 5 0 129.905 127.405 2.500 0.074 0.546
N2 C6 #7 C7 39 37 37 1 120.096 114.622 5.474 0.681 1.078
N2 C6 #7 C11 39 37 37 1 120.106 114.622 5.484 0.684 1.078
C7 C6 #7 C11 37 37 37 0 119.798 119.977 -0.179 0.000 0.669
C6 C7 #8 C8 37 37 37 0 119.909 119.977 -0.068 0.000 0.669
C6 C7 #8 H2 37 37 5 0 121.163 120.571 0.592 0.004 0.563
C8 C7 #8 H2 37 37 5 0 118.928 120.571 -1.643 0.034 0.563
C7 C8 #9 C9 37 37 37 0 120.125 119.977 0.148 0.000 0.669
C7 C8 #9 H3 37 37 5 0 119.905 120.571 -0.666 0.006 0.563
C9 C8 #9 H3 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C8 C9 #10 C10 37 37 37 0 120.133 119.977 0.156 0.000 0.669
C8 C9 #10 H4 37 37 5 0 119.930 120.571 -0.641 0.005 0.563
C10 C9 #10 H4 37 37 5 0 119.936 120.571 -0.635 0.005 0.563
C9 C10 #11 C11 37 37 37 0 120.119 119.977 0.142 0.000 0.669
C9 C10 #11 H5 37 37 5 0 119.967 120.571 -0.604 0.005 0.563
C11 C10 #11 H5 37 37 5 0 119.913 120.571 -0.658 0.005 0.563
C6 C11 #12 C10 37 37 37 0 119.916 119.977 -0.061 0.000 0.669
C6 C11 #12 H6 37 37 5 0 121.142 120.571 0.571 0.004 0.563
C10 C11 #12 H6 37 37 5 0 118.942 120.571 -1.629 0.033 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4867
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #2 C5 39 65 64 0 102.003 0.453 0.027 0.016 0.528
C5 N1 #2 N2 64 65 39 0 102.003 0.453 0.001 0.000 0.644
N1 N2 #3 N3 65 39 65 0 115.873 -1.025 0.027 -0.049 0.706
N3 N2 #3 N1 65 39 65 0 115.873 -1.025 0.023 -0.041 0.706
N1 N2 #3 C6 65 39 37 1 122.054 0.964 0.027 0.020 0.300
C6 N2 #3 N1 37 39 65 1 122.054 0.964 0.031 0.023 0.300
N3 N2 #3 C6 65 39 37 1 122.074 0.984 0.023 0.017 0.300
C6 N2 #3 N3 37 39 65 1 122.074 0.984 0.031 0.023 0.300
N2 N3 #4 C4 39 65 64 0 101.934 0.384 0.023 0.011 0.528
C4 N3 #4 N2 64 65 39 0 101.934 0.384 -0.004 -0.002 0.644
CL1 C4 #5 N3 12 64 65 0 122.149 1.951 -0.012 -0.029 0.500
N3 C4 #5 CL1 65 64 12 0 122.149 1.951 -0.004 -0.005 0.300
CL1 C4 #5 C5 12 64 64 0 127.444 3.386 -0.012 -0.050 0.500
C5 C4 #5 CL1 64 64 12 0 127.444 3.386 -0.023 -0.058 0.300
N3 C4 #5 C5 65 64 64 0 110.408 -3.162 -0.004 0.011 0.403
C5 C4 #5 N3 64 64 65 0 110.408 -3.162 -0.023 0.014 0.079
N1 C5 #6 C4 65 64 64 0 109.782 -3.788 0.001 -0.002 0.403
C4 C5 #6 N1 64 64 65 0 109.782 -3.788 -0.023 0.017 0.079
N1 C5 #6 H1 65 64 5 0 120.312 1.900 0.001 0.001 0.436
H1 C5 #6 N1 5 64 65 0 120.312 1.900 0.000 0.000 0.051
C4 C5 #6 H1 64 64 5 0 129.905 2.500 -0.023 -0.053 0.369
H1 C5 #6 C4 5 64 64 0 129.905 2.500 0.000 0.000 0.085
N2 C6 #7 C7 39 37 37 2 120.096 5.474 0.031 0.129 0.300
C7 C6 #7 N2 37 37 39 2 120.096 5.474 0.029 0.118 0.300
N2 C6 #7 C11 39 37 37 2 120.106 5.484 0.031 0.130 0.300
C11 C6 #7 N2 37 37 39 2 120.106 5.484 0.028 0.118 0.300
C7 C6 #7 C11 37 37 37 0 119.798 -0.179 0.029 0.005 -0.411
C11 C6 #7 C7 37 37 37 0 119.798 -0.179 0.028 0.005 -0.411
C6 C7 #8 C8 37 37 37 0 119.909 -0.068 0.029 0.002 -0.411
C8 C7 #8 C6 37 37 37 0 119.909 -0.068 0.022 0.002 -0.411
C6 C7 #8 H2 37 37 5 0 121.163 0.592 0.029 0.011 0.250
H2 C7 #8 C6 5 37 37 0 121.163 0.592 0.004 0.002 0.279
C8 C7 #8 H2 37 37 5 0 118.928 -1.643 0.022 -0.023 0.250
H2 C7 #8 C8 5 37 37 0 118.928 -1.643 0.004 -0.005 0.279
C7 C8 #9 C9 37 37 37 0 120.125 0.148 0.022 -0.003 -0.411
C9 C8 #9 C7 37 37 37 0 120.125 0.148 0.021 -0.003 -0.411
C7 C8 #9 H3 37 37 5 0 119.905 -0.666 0.022 -0.009 0.250
H3 C8 #9 C7 5 37 37 0 119.905 -0.666 0.003 -0.002 0.279
C9 C8 #9 H3 37 37 5 0 119.970 -0.601 0.021 -0.008 0.250
H3 C8 #9 C9 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279
C8 C9 #10 C10 37 37 37 0 120.133 0.156 0.021 -0.003 -0.411
C10 C9 #10 C8 37 37 37 0 120.133 0.156 0.021 -0.003 -0.411
C8 C9 #10 H4 37 37 5 0 119.930 -0.641 0.021 -0.008 0.250
H4 C9 #10 C8 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279
C10 C9 #10 H4 37 37 5 0 119.936 -0.635 0.021 -0.008 0.250
H4 C9 #10 C10 5 37 37 0 119.936 -0.635 0.003 -0.001 0.279
C9 C10 #11 C11 37 37 37 0 120.119 0.142 0.021 -0.003 -0.411
C11 C10 #11 C9 37 37 37 0 120.119 0.142 0.022 -0.003 -0.411
C9 C10 #11 H5 37 37 5 0 119.967 -0.604 0.021 -0.008 0.250
H5 C10 #11 C9 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279
C11 C10 #11 H5 37 37 5 0 119.913 -0.658 0.022 -0.009 0.250
H5 C10 #11 C11 5 37 37 0 119.913 -0.658 0.003 -0.002 0.279
C6 C11 #12 C10 37 37 37 0 119.916 -0.061 0.028 0.002 -0.411
C10 C11 #12 C6 37 37 37 0 119.916 -0.061 0.022 0.001 -0.411
C6 C11 #12 H6 37 37 5 0 121.142 0.571 0.028 0.010 0.250
H6 C11 #12 C6 5 37 37 0 121.142 0.571 0.004 0.002 0.279
C10 C11 #12 H6 37 37 5 0 118.942 -1.629 0.022 -0.023 0.250
H6 C11 #12 C10 5 37 37 0 118.942 -1.629 0.004 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2656
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 N3 C6 #7 65 39 65 37 0.000 0.000 0.020
N1 N2 C6 N3 #4 65 39 37 65 0.000 0.000 0.020
N3 N2 C6 N1 #2 65 39 37 65 0.000 0.000 0.020
CL1 C4 N3 C5 #6 12 64 65 64 0.000 0.000 0.040
CL1 C4 C5 N3 #4 12 64 64 65 0.000 0.000 0.040
N3 C4 C5 CL1 #1 65 64 64 12 0.000 0.000 0.040
N1 C5 C4 H1 #13 65 64 64 5 0.000 0.000 0.052
N1 C5 H1 C4 #5 65 64 5 64 0.000 0.000 0.052
C4 C5 H1 N1 #2 64 64 5 65 0.000 0.000 0.052
N2 C6 C7 C11 #12 39 37 37 37 0.000 0.000 0.035
N2 C6 C11 C7 #8 39 37 37 37 0.000 0.000 0.035
C7 C6 C11 N2 #3 37 37 37 39 0.000 0.000 0.035
C6 C7 C8 H2 #14 37 37 37 5 0.000 0.000 0.015
C6 C7 H2 C8 #9 37 37 5 37 0.000 0.000 0.015
C8 C7 H2 C6 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H3 #15 37 37 37 5 0.000 0.000 0.015
C7 C8 H3 C9 #10 37 37 5 37 0.000 0.000 0.015
C9 C8 H3 C7 #8 37 37 5 37 0.000 0.000 0.015
C8 C9 C10 H4 #16 37 37 37 5 0.000 0.000 0.015
C8 C9 H4 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C9 H4 C8 #9 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H5 #17 37 37 37 5 0.000 0.000 0.015
C9 C10 H5 C11 #12 37 37 5 37 0.000 0.000 0.015
C11 C10 H5 C9 #10 37 37 5 37 0.000 0.000 0.015
C6 C11 C10 H6 #18 37 37 37 5 0.000 0.000 0.015
C6 C11 H6 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C11 H6 C6 #7 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #5 N3 #4 N2 12 64 65 39 0 -180.000 0.000 0.000 7.000 0.000
CL1 C4 #5 C5 #6 N1 12 64 64 65 0 -179.999 0.000 0.000 7.000 0.000
CL1 C4 #5 C5 #6 H1 12 64 64 5 0 0.003 0.000 0.000 7.000 0.000
N1 N2 #3 N3 #4 C4 65 39 65 64 0 -0.002 0.000 0.000 4.000 0.000
N1 N2 #3 C6 #7 C7 65 39 37 37 1 179.999 0.000 0.000 6.000 0.000
N1 N2 #3 C6 #7 C11 65 39 37 37 1 0.005 0.000 0.000 6.000 0.000
N1 C5 #6 C4 #5 N3 65 64 64 65 0 0.001 0.000 0.000 7.000 0.000
N2 N1 #2 C5 #6 C4 39 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
N2 N1 #2 C5 #6 H1 39 65 64 5 0 179.997 0.000 0.000 7.000 0.000
N2 N3 #4 C4 #5 C5 39 65 64 64 0 0.001 0.000 0.000 7.000 0.000
N2 C6 #7 C7 #8 C8 39 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
N2 C6 #7 C7 #8 H2 39 37 37 5 0 0.004 0.000 0.000 7.000 0.000
N2 C6 #7 C11 #12 C10 39 37 37 37 0 180.000 0.000 0.000 7.000 0.000
N2 C6 #7 C11 #12 H6 39 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
N3 N2 #3 N1 #2 C5 65 39 65 64 0 0.002 0.000 0.000 4.000 0.000
N3 N2 #3 C6 #7 C7 65 39 37 37 1 -0.004 0.000 0.000 6.000 0.000
N3 N2 #3 C6 #7 C11 65 39 37 37 1 -179.998 0.000 0.000 6.000 0.000
N3 C4 #5 C5 #6 H1 65 64 64 5 0 -179.997 0.000 0.000 7.000 0.000
C4 N3 #4 N2 #3 C6 64 65 39 37 0 -179.998 0.000 0.000 4.000 0.000
C5 N1 #2 N2 #3 C6 64 65 39 37 0 179.998 0.000 0.000 4.000 0.000
C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 H3 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C6 C11 #12 C10 #11 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C6 C11 #12 C10 #11 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C6 #7 C11 #12 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C7 C6 #7 C11 #12 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C8 C7 #8 C6 #7 C11 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000
C8 C9 #10 C10 #11 C11 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C8 C9 #10 C10 #11 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C9 C8 #9 C7 #8 H2 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C9 C10 #11 C11 #12 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C11 C6 #7 C7 #8 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C11 C10 #11 C9 #10 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H2 C7 #8 C8 #9 H3 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H3 C8 #9 C9 #10 H4 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H4 C9 #10 C10 #11 H5 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H5 C10 #11 C11 #12 H6 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.394 18.458 35.075 -16.617 15.936 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 CL1 #1 3.872 -0.135 0.207 -0.342 5.520 3.995 0.139
N2 #3 CL1 #1 3.732 -0.092 0.379 -0.471 -6.958 4.038 0.141
C6 #7 CL1 #1 5.033 -0.065 0.011 -0.076 0.185 4.142 0.136
C6 #7 C4 #5 3.463 0.219 0.689 -0.470 -0.671 4.193 0.068
C6 #7 C5 #6 3.470 0.209 0.673 -0.464 -0.226 4.193 0.068
C7 #8 N1 #2 3.706 -0.035 0.210 -0.244 7.030 4.055 0.068
C7 #8 N3 #4 2.846 2.331 3.666 -1.335 9.117 4.055 0.068
C7 #8 C4 #5 4.128 -0.067 0.083 -0.150 -4.909 4.193 0.068
C7 #8 C5 #6 4.527 -0.057 0.025 -0.082 -1.511 4.193 0.068
C8 #9 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069
C8 #9 N3 #4 4.242 -0.063 0.038 -0.101 8.202 4.055 0.068
C9 #10 N2 #3 4.215 -0.067 0.047 -0.114 -10.032 4.095 0.069
C9 #10 C6 #7 2.796 3.946 5.794 -1.848 0.302 4.193 0.068
C10 #11 N1 #2 4.245 -0.063 0.038 -0.101 8.198 4.055 0.068
C10 #11 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069
C10 #11 C7 #8 2.796 3.945 5.793 -1.847 1.969 4.193 0.068
C11 #12 N1 #2 2.848 2.312 3.641 -1.329 9.110 4.055 0.068
C11 #12 N3 #4 3.702 -0.033 0.213 -0.246 7.038 4.055 0.068
C11 #12 C4 #5 4.519 -0.057 0.026 -0.083 -4.490 4.193 0.068
C11 #12 C5 #6 4.134 -0.068 0.081 -0.149 -1.652 4.193 0.068
C11 #12 C8 #9 2.796 3.947 5.795 -1.848 1.969 4.193 0.068
H1 #13 CL1 #1 3.156 0.082 0.385 -0.303 -1.433 3.713 0.053
H1 #13 N2 #3 3.136 0.026 0.174 -0.148 10.072 3.633 0.028
H1 #13 N3 #4 3.291 -0.019 0.081 -0.100 -7.904 3.563 0.030
H2 #14 N2 #3 2.694 0.512 0.906 -0.393 11.695 3.633 0.028
H2 #14 N3 #4 2.534 0.882 1.420 -0.537 -13.625 3.563 0.030
H2 #14 C4 #5 3.864 -0.024 0.019 -0.044 5.241 3.793 0.025
H2 #14 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H2 #14 C10 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H2 #14 C11 #12 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H3 #15 C6 #7 3.408 -0.006 0.093 -0.099 -0.248 3.793 0.025
H3 #15 C10 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #15 C11 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H3 #15 H2 #14 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
H4 #16 C6 #7 3.883 -0.024 0.018 -0.042 -0.291 3.793 0.025
H4 #16 C7 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #16 C11 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #17 C6 #7 3.408 -0.005 0.093 -0.099 -0.248 3.793 0.025
H5 #17 C7 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H5 #17 C8 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #17 H4 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H6 #18 N1 #2 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030
H6 #18 N2 #3 2.694 0.513 0.906 -0.393 11.696 3.633 0.028
H6 #18 C5 #6 3.868 -0.024 0.019 -0.043 1.765 3.793 0.025
H6 #18 C7 #8 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #18 C8 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H6 #18 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #18 H5 #17 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COHKOZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 O9 #2 6 N2 #3 65 N4 #4 66
N7 #5 42 N11 #6 9 C3 #7 64 C5 #8 63
C6 #9 4 C8 #10 3 C10 #11 1 H11 #12 27
H101 #13 5 H102 #14 5 H103 #15 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI O9 #2 OC=N N2 #3 N5A N4 #4 N5B
N7 #5 NSP N11 #6 N=C C3 #7 C5B C5 #8 C5A
C6 #9 CSP C8 #10 C=N C10 #11 CR H11 #12 HN=C
H101 #13 HC H102 #14 HC H103 #15 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.181 O9 #2 -0.430 N2 #3 -0.510 N4 #4 -0.565
N7 #5 -0.557 N11 #6 -0.850 C3 #7 0.535 C5 #8 0.293
C6 #9 0.538 C8 #10 0.685 C10 #11 0.280 H11 #12 0.400
H101 #13 0.000 H102 #14 0.000 H103 #15 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O9 #2 0.000 N2 #3 0.000 N4 #4 0.000
N7 #5 0.000 N11 #6 0.000 C3 #7 0.000 C5 #8 0.000
C6 #9 0.000 C8 #10 0.000 C10 #11 0.000 H11 #12 0.000
H101 #13 0.000 H102 #14 0.000 H103 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 58.62058
Bond Stretching 0.60877
Angle Bending 4.14858
Out-of-Plane Bending 0.00000
Stretch-Bend 0.27543
Bond Torsion
Rotatable Bonds 0.84198
Ring Bonds 0.00000
Total Torsion 0.84198
Nonbonded
vdW Repulsion 17.47884
vdW Attraction -9.87154
Net vdW 7.60729
Electrostatic 45.13852
RMS gradient = 2.67E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N2 #3 44 65 0 1.674 1.684 -0.010 0.026 3.374
S1 #1 C5 #8 44 63 0 1.711 1.717 -0.006 0.009 3.589
O9 #2 C8 #10 6 3 0 1.358 1.355 0.003 0.004 5.801
O9 #2 C10 #11 6 1 0 1.432 1.418 0.014 0.069 5.047
N2 #3 C3 #7 65 64 0 1.336 1.335 0.001 0.000 8.258
N4 #4 C3 #7 66 64 0 1.393 1.369 0.024 0.173 4.456
N4 #4 C5 #8 66 63 0 1.322 1.313 0.009 0.050 8.326
N7 #5 C6 #9 42 4 0 1.163 1.160 0.003 0.011 16.582
N11 #6 C8 #10 9 3 0 1.293 1.290 0.003 0.006 10.077
N11 #6 H11 #12 9 27 0 1.031 1.026 0.005 0.011 6.230
C3 #7 C6 #9 64 4 1 1.437 1.422 0.015 0.089 5.492
C5 #8 C8 #10 63 3 1 1.444 1.423 0.021 0.160 5.468
C10 #11 H101 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #11 H102 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #11 H103 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.6088
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 S1 #1 C5 65 44 63 0 93.505 94.137 -0.632 0.020 2.261
C8 O9 #2 C10 3 6 1 0 115.880 108.055 7.825 1.171 0.923
S1 N2 #3 C3 44 65 64 0 106.071 103.829 2.242 0.155 1.430
C3 N4 #4 C5 64 66 63 0 107.488 103.779 3.709 0.354 1.206
C8 N11 #6 H11 3 9 27 0 108.039 108.779 -0.740 0.010 0.818
N2 C3 #7 N4 65 64 66 0 120.267 115.369 4.898 0.536 1.055
N2 C3 #7 C6 65 64 4 1 119.538 117.401 2.137 0.102 1.036
N4 C3 #7 C6 66 64 4 1 120.195 118.254 1.941 0.082 1.010
S1 C5 #8 N4 44 63 66 0 112.668 114.516 -1.848 0.065 0.854
S1 C5 #8 C8 44 63 3 1 124.168 120.481 3.687 0.271 0.935
N4 C5 #8 C8 66 63 3 1 123.164 123.049 0.115 0.000 0.950
N7 C6 #9 C3 42 4 64 1 179.408 180.000 -0.592 0.004 0.473
O9 C8 #10 N11 6 3 9 0 122.652 119.478 3.174 0.275 1.275
O9 C8 #10 C5 6 3 63 1 113.874 109.082 4.792 0.651 1.339
N11 C8 #10 C5 9 3 63 1 123.474 120.054 3.420 0.251 1.004
O9 C10 #11 H101 6 1 5 0 107.859 108.577 -0.718 0.009 0.781
O9 C10 #11 H102 6 1 5 0 110.534 108.577 1.957 0.065 0.781
O9 C10 #11 H103 6 1 5 0 110.535 108.577 1.958 0.065 0.781
H101 C10 #11 H102 5 1 5 0 108.360 108.836 -0.476 0.003 0.516
H101 C10 #11 H103 5 1 5 0 108.364 108.836 -0.472 0.003 0.516
H102 C10 #11 H103 5 1 5 0 111.081 108.836 2.245 0.056 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1486
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 S1 #1 C5 65 44 63 0 93.505 -0.632 -0.010 0.016 0.978
C5 S1 #1 N2 63 44 65 0 93.505 -0.632 -0.006 0.008 0.857
C8 O9 #2 C10 3 6 1 0 115.880 7.825 0.003 0.015 0.252
C10 O9 #2 C8 1 6 3 0 115.880 7.825 0.014 -0.042 -0.153
S1 N2 #3 C3 44 65 64 0 106.071 2.242 -0.010 -0.047 0.816
C3 N2 #3 S1 64 65 44 0 106.071 2.242 0.001 0.002 0.543
C3 N4 #4 C5 64 66 63 0 107.488 3.709 0.024 -0.038 -0.173
C5 N4 #4 C3 63 66 64 0 107.488 3.709 0.009 0.018 0.213
C8 N11 #6 H11 3 9 27 0 108.039 -0.740 0.003 -0.002 0.464
H11 N11 #6 C8 27 9 3 0 108.039 -0.740 0.005 -0.002 0.222
N2 C3 #7 N4 65 64 66 0 120.267 4.898 0.001 0.003 0.406
N4 C3 #7 N2 66 64 65 0 120.267 4.898 0.024 0.019 0.066
N2 C3 #7 C6 65 64 4 1 119.538 2.137 0.001 0.001 0.300
C6 C3 #7 N2 4 64 65 1 119.538 2.137 0.015 0.025 0.300
N4 C3 #7 C6 66 64 4 1 120.195 1.941 0.024 0.035 0.300
C6 C3 #7 N4 4 64 66 1 120.195 1.941 0.015 0.022 0.300
S1 C5 #8 N4 44 63 66 0 112.668 -1.848 -0.006 0.015 0.542
N4 C5 #8 S1 66 63 44 0 112.668 -1.848 0.009 -0.016 0.365
S1 C5 #8 C8 44 63 3 1 124.168 3.687 -0.006 -0.028 0.500
C8 C5 #8 S1 3 63 44 1 124.168 3.687 0.021 0.057 0.300
N4 C5 #8 C8 66 63 3 1 123.164 0.115 0.009 0.001 0.300
C8 C5 #8 N4 3 63 66 1 123.164 0.115 0.021 0.002 0.300
O9 C8 #10 N11 6 3 9 0 122.652 3.174 0.003 0.007 0.300
N11 C8 #10 O9 9 3 6 0 122.652 3.174 0.003 0.007 0.300
O9 C8 #10 C5 6 3 63 2 113.874 4.792 0.003 0.011 0.300
C5 C8 #10 O9 63 3 6 2 113.874 4.792 0.021 0.074 0.300
N11 C8 #10 C5 9 3 63 2 123.474 3.420 0.003 0.007 0.300
C5 C8 #10 N11 63 3 9 2 123.474 3.420 0.021 0.053 0.300
O9 C10 #11 H101 6 1 5 0 107.859 -0.718 0.014 -0.011 0.436
H101 C10 #11 O9 5 1 6 0 107.859 -0.718 0.001 0.000 0.013
O9 C10 #11 H102 6 1 5 0 110.534 1.957 0.014 0.030 0.436
H102 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013
O9 C10 #11 H103 6 1 5 0 110.535 1.958 0.014 0.030 0.436
H103 C10 #11 O9 5 1 6 0 110.535 1.958 0.001 0.000 0.013
H101 C10 #11 H102 5 1 5 0 108.360 -0.476 0.001 0.000 0.115
H102 C10 #11 H101 5 1 5 0 108.360 -0.476 0.001 0.000 0.115
H101 C10 #11 H103 5 1 5 0 108.364 -0.472 0.001 0.000 0.115
H103 C10 #11 H101 5 1 5 0 108.364 -0.472 0.001 0.000 0.115
H102 C10 #11 H103 5 1 5 0 111.081 2.245 0.001 0.001 0.115
H103 C10 #11 H102 5 1 5 0 111.081 2.245 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2754
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 N4 C6 #9 65 64 66 4 0.000 0.000 0.040
N2 C3 C6 N4 #4 65 64 4 66 0.000 0.000 0.040
N4 C3 C6 N2 #3 66 64 4 65 0.000 0.000 0.040
S1 C5 N4 C8 #10 44 63 66 3 0.000 0.000 0.050
S1 C5 C8 N4 #4 44 63 3 66 0.000 0.000 0.050
N4 C5 C8 S1 #1 66 63 3 44 0.000 0.000 0.050
O9 C8 N11 C5 #8 6 3 9 63 0.000 0.000 0.130
O9 C8 C5 N11 #6 6 3 63 9 0.000 0.000 0.130
N11 C8 C5 O9 #2 9 3 63 6 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #3 C3 #7 N4 44 65 64 66 0 -0.001 0.000 0.000 7.000 0.000
S1 N2 #3 C3 #7 C6 44 65 64 4 0 -179.998 0.000 0.000 7.000 0.000
S1 C5 #8 N4 #4 C3 44 63 66 64 0 0.003 0.000 0.000 7.000 0.000
S1 C5 #8 C8 #10 O9 44 63 3 6 1 -0.003 0.000 0.000 2.500 0.000
S1 C5 #8 C8 #10 N11 44 63 3 9 1 180.000 0.000 0.000 2.500 0.000
O9 C8 #10 N11 #6 H11 6 3 9 27 0 180.000 0.000 0.000 16.000 0.000
O9 C8 #10 C5 #8 N4 6 3 63 66 1 -179.996 0.000 0.000 2.500 0.000
N2 S1 #1 C5 #8 N4 65 44 63 66 0 -0.004 0.000 0.000 7.000 0.000
N2 S1 #1 C5 #8 C8 65 44 63 3 0 -179.997 0.000 0.000 7.000 0.000
N2 C3 #7 N4 #4 C5 65 64 66 63 0 -0.001 0.000 0.000 7.000 0.000
N4 C5 #8 C8 #10 N11 66 63 3 9 1 0.007 0.000 0.000 2.500 0.000
N11 C8 #10 O9 #2 C10 9 3 6 1 0 0.000 0.000 0.000 5.500 0.000
C3 N2 #3 S1 #1 C5 64 65 44 63 0 0.003 0.000 0.000 7.000 0.000
C3 N4 #4 C5 #8 C8 64 66 63 3 0 179.997 0.000 0.000 7.000 0.000
C5 N4 #4 C3 #7 C6 63 66 64 4 0 179.996 0.000 0.000 7.000 0.000
C5 C8 #10 O9 #2 C10 63 3 6 1 2 -179.997 0.000 0.000 5.500 0.000
C5 C8 #10 N11 #6 H11 63 3 9 27 0 -0.004 0.000 0.000 16.000 0.000
C8 O9 #2 C10 #11 H101 3 6 1 5 0 -179.998 0.000 0.572 0.000 -0.304
C8 O9 #2 C10 #11 H102 3 6 1 5 0 -61.700 0.421 0.572 0.000 -0.304
C8 O9 #2 C10 #11 H103 3 6 1 5 0 61.699 0.421 0.572 0.000 -0.304
TOTAL TORSION STRAIN ENERGY = 0.8420
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
53.588 7.607 17.479 -9.872 45.139 0.842
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O9 #2 S1 #1 2.959 2.578 4.373 -1.794 -6.431 4.057 0.117
N4 #4 O9 #2 3.591 -0.074 0.074 -0.148 16.627 3.590 0.074
N7 #5 S1 #1 4.949 -0.070 0.013 -0.083 -6.687 4.162 0.130
N7 #5 N2 #3 3.464 -0.002 0.305 -0.307 20.119 3.890 0.072
N7 #5 N4 #4 3.509 -0.052 0.172 -0.223 22.037 3.767 0.070
N11 #6 S1 #1 3.993 -0.121 0.192 -0.313 -9.463 4.127 0.126
N11 #6 N4 #4 2.880 0.685 1.421 -0.736 40.842 3.709 0.071
C3 #7 O9 #2 4.512 -0.041 0.011 -0.051 -16.747 3.936 0.063
C3 #7 N11 #6 4.235 -0.060 0.033 -0.094 -35.239 4.015 0.066
C5 #8 N7 #5 4.678 -0.043 0.010 -0.053 -11.468 4.055 0.068
C6 #9 S1 #1 3.803 -0.006 0.559 -0.565 6.286 4.268 0.133
C6 #9 C5 #8 3.547 0.106 0.497 -0.391 10.920 4.174 0.068
C8 #10 N2 #3 3.885 -0.069 0.083 -0.152 -22.088 3.938 0.070
C8 #10 C3 #7 3.583 0.029 0.349 -0.319 25.122 4.095 0.067
C10 #11 S1 #1 4.387 -0.118 0.069 -0.187 3.787 4.180 0.128
C10 #11 N11 #6 2.688 2.640 4.089 -1.449 -21.648 3.867 0.069
C10 #11 C5 #8 3.660 -0.014 0.254 -0.268 5.509 4.075 0.067
H11 #12 N4 #4 2.370 -0.016 0.035 -0.051 -31.029 2.494 0.018
H11 #12 C5 #8 2.419 0.936 1.505 -0.569 11.828 3.403 0.031
H101 #13 N11 #6 3.764 -0.026 0.012 -0.038 0.000 3.489 0.031
H101 #13 C8 #10 3.270 -0.007 0.102 -0.109 0.000 3.633 0.027
H102 #14 N11 #6 2.684 0.343 0.685 -0.342 0.000 3.489 0.031
H102 #14 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H102 #14 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027
H103 #15 N11 #6 2.684 0.343 0.685 -0.342 0.000 3.489 0.031
H103 #15 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H103 #15 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COJFIQ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N3 #3 38 C4 #4 78
C5 #5 78 C6 #6 37 N6 #7 40 N7 #8 81
C8 #9 80 N9 #10 81 C10 #11 1 C11 #12 1
H1 #13 36 H7 #14 36 H8 #15 5 H9 #16 36
H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5
H14 #21 5 H15 #22 5 H2 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N3 #3 NPYD C4 #4 C5
C5 #5 C5 C6 #6 CB N6 #7 NC=N N7 #8 NIM+
C8 #9 CIM+ N9 #10 NIM+ C10 #11 CR C11 #12 CR
H1 #13 HPD+ H7 #14 HIM+ H8 #15 HC H9 #16 HIM+
H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC
H14 #21 HC H15 #22 HC H2 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.521 N3 #3 -0.579 C4 #4 0.619
C5 #5 0.309 C6 #6 0.502 N6 #7 -0.838 N7 #8 -0.700
C8 #9 0.650 N9 #10 -0.700 C10 #11 0.369 C11 #12 0.369
H1 #13 0.457 H7 #14 0.450 H8 #15 0.150 H9 #16 0.450
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H2 #23 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.500
C8 #9 0.000 N9 #10 0.500 C10 #11 0.000 C11 #12 0.000
H1 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 74.97484
Bond Stretching 2.11539
Angle Bending 8.54196
Out-of-Plane Bending -0.38993
Stretch-Bend -0.06281
Bond Torsion
Rotatable Bonds 8.09827
Ring Bonds 0.14854
Total Torsion 8.24680
Nonbonded
vdW Repulsion 35.60147
vdW Attraction -18.94099
Net vdW 16.66048
Electrostatic 39.86296
RMS gradient = 1.94E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.343 1.326 0.017 0.146 7.432
N1 #1 C6 #6 58 37 0 1.352 1.326 0.026 0.341 7.432
N1 #1 H1 #13 58 36 0 1.021 1.019 0.002 0.002 6.610
C2 #2 N3 #3 37 38 0 1.351 1.333 0.018 0.122 5.737
C2 #2 H2 #23 37 5 0 1.089 1.084 0.005 0.008 5.306
N3 #3 C4 #4 38 78 0 1.366 1.366 0.000 0.000 6.218
C4 #4 C5 #5 78 78 0 1.391 1.374 0.017 0.109 5.573
C4 #4 N9 #10 78 81 0 1.361 1.381 -0.020 0.148 5.046
C5 #5 C6 #6 78 37 0 1.412 1.375 0.037 0.609 6.719
C5 #5 N7 #8 78 81 0 1.393 1.381 0.012 0.048 5.046
C6 #6 N6 #7 37 40 0 1.389 1.398 -0.009 0.033 6.168
N6 #7 C10 #11 40 1 0 1.474 1.446 0.028 0.270 4.922
N6 #7 C11 #12 40 1 0 1.468 1.446 0.022 0.159 4.922
N7 #8 C8 #9 81 80 0 1.345 1.335 0.010 0.057 8.237
N7 #8 H7 #14 81 36 0 1.019 1.016 0.003 0.006 6.980
C8 #9 N9 #10 80 81 0 1.335 1.335 0.000 0.000 8.237
C8 #9 H8 #15 80 5 0 1.086 1.076 0.010 0.039 5.633
N9 #10 H9 #16 81 36 0 1.019 1.016 0.003 0.005 6.980
C10 #11 H10 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H11 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #11 H12 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H13 #20 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #12 H14 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #12 H15 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.1154
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 58 37 0 124.848 122.710 2.138 0.098 0.996
C2 N1 #1 H1 37 58 36 0 118.740 118.713 0.027 0.000 0.650
C6 N1 #1 H1 37 58 36 0 116.343 118.713 -2.370 0.081 0.650
N1 C2 #2 N3 58 37 38 0 125.109 128.362 -3.253 0.232 0.979
N1 C2 #2 H2 58 37 5 0 117.257 113.316 3.941 0.231 0.699
N3 C2 #2 H2 38 37 5 0 117.629 115.588 2.041 0.062 0.693
C2 N3 #3 C4 37 38 78 0 111.432 114.813 -3.381 0.287 1.118
N3 C4 #4 C5 38 78 78 0 125.976 130.617 -4.641 0.411 0.844
N3 C4 #4 N9 38 78 81 0 126.669 123.532 3.137 0.216 1.023
C5 C4 #4 N9 78 78 81 0 107.355 105.130 2.225 0.139 1.302
C4 C5 #5 C6 78 78 37 0 119.540 128.249 -8.709 1.416 0.803
C4 C5 #5 N7 78 78 81 0 104.767 105.130 -0.363 0.004 1.302
C6 C5 #5 N7 37 78 81 0 135.688 128.714 6.974 0.876 0.864
N1 C6 #6 C5 58 37 78 0 113.076 110.842 2.234 0.128 1.188
N1 C6 #6 N6 58 37 40 0 116.819 119.417 -2.598 0.166 1.103
C5 C6 #6 N6 78 37 40 0 129.974 123.604 6.370 0.791 0.931
C6 N6 #7 C10 37 40 1 0 114.798 107.349 7.449 0.963 0.835
C6 N6 #7 C11 37 40 1 0 118.267 107.349 10.918 2.016 0.835
C10 N6 #7 C11 1 40 1 0 113.324 113.703 -0.379 0.003 1.064
C5 N7 #8 C8 78 81 80 0 110.373 110.556 -0.183 0.001 0.957
C5 N7 #8 H7 78 81 36 0 126.986 124.658 2.328 0.068 0.578
C8 N7 #8 H7 80 81 36 0 122.636 124.787 -2.151 0.059 0.575
N7 C8 #9 N9 81 80 81 0 106.874 108.609 -1.735 0.080 1.205
N7 C8 #9 H8 81 80 5 0 126.424 125.682 0.742 0.008 0.651
N9 C8 #9 H8 81 80 5 0 126.701 125.682 1.019 0.015 0.651
C4 N9 #10 C8 78 81 80 0 110.629 110.556 0.073 0.000 0.957
C4 N9 #10 H9 78 81 36 0 124.206 124.658 -0.452 0.003 0.578
C8 N9 #10 H9 80 81 36 0 125.165 124.787 0.378 0.002 0.575
N6 C10 #11 H10 40 1 5 0 110.686 109.870 0.816 0.010 0.719
N6 C10 #11 H11 40 1 5 0 110.263 109.870 0.393 0.002 0.719
N6 C10 #11 H12 40 1 5 0 111.431 109.870 1.561 0.038 0.719
H10 C10 #11 H11 5 1 5 0 108.428 108.836 -0.408 0.002 0.516
H10 C10 #11 H12 5 1 5 0 108.780 108.836 -0.056 0.000 0.516
H11 C10 #11 H12 5 1 5 0 107.136 108.836 -1.700 0.033 0.516
N6 C11 #12 H13 40 1 5 0 111.098 109.870 1.228 0.024 0.719
N6 C11 #12 H14 40 1 5 0 109.918 109.870 0.048 0.000 0.719
N6 C11 #12 H15 40 1 5 0 111.212 109.870 1.342 0.028 0.719
H13 C11 #12 H14 5 1 5 0 107.052 108.836 -1.784 0.036 0.516
H13 C11 #12 H15 5 1 5 0 109.373 108.836 0.537 0.003 0.516
H14 C11 #12 H15 5 1 5 0 108.051 108.836 -0.785 0.007 0.516
TOTAL ANGLE STRAIN ENERGY = 8.5420
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 58 37 0 124.848 2.138 0.017 0.027 0.300
C6 N1 #1 C2 37 58 37 0 124.848 2.138 0.026 0.042 0.300
C2 N1 #1 H1 37 58 36 0 118.740 0.027 0.017 0.000 0.300
H1 N1 #1 C2 36 58 37 0 118.740 0.027 0.002 0.000 0.100
C6 N1 #1 H1 37 58 36 0 116.343 -2.370 0.026 -0.046 0.300
H1 N1 #1 C6 36 58 37 0 116.343 -2.370 0.002 -0.001 0.100
N1 C2 #2 N3 58 37 38 0 125.109 -3.253 0.017 -0.041 0.300
N3 C2 #2 N1 38 37 58 0 125.109 -3.253 0.018 -0.043 0.300
N1 C2 #2 H2 58 37 5 0 117.257 3.941 0.017 0.050 0.300
H2 C2 #2 N1 5 37 58 0 117.257 3.941 0.005 0.004 0.100
N3 C2 #2 H2 38 37 5 0 117.629 2.041 0.018 0.035 0.389
H2 C2 #2 N3 5 37 38 0 117.629 2.041 0.005 0.006 0.267
C2 N3 #3 C4 37 38 78 0 111.432 -3.381 0.018 -0.045 0.300
C4 N3 #3 C2 78 38 37 0 111.432 -3.381 0.000 0.000 0.300
N3 C4 #4 C5 38 78 78 0 125.976 -4.641 0.000 -0.001 0.300
C5 C4 #4 N3 78 78 38 0 125.976 -4.641 0.017 -0.059 0.300
N3 C4 #4 N9 38 78 81 0 126.669 3.137 0.000 0.000 0.300
N9 C4 #4 N3 81 78 38 0 126.669 3.137 -0.020 -0.047 0.300
C5 C4 #4 N9 78 78 81 0 107.355 2.225 0.017 -0.037 -0.398
N9 C4 #4 C5 81 78 78 0 107.355 2.225 -0.020 -0.035 0.314
C4 C5 #5 C6 78 78 37 0 119.540 -8.709 0.017 -0.110 0.300
C6 C5 #5 C4 37 78 78 0 119.540 -8.709 0.037 -0.242 0.300
C4 C5 #5 N7 78 78 81 0 104.767 -0.363 0.017 0.006 -0.398
N7 C5 #5 C4 81 78 78 0 104.767 -0.363 0.012 -0.003 0.314
C6 C5 #5 N7 37 78 81 0 135.688 6.974 0.037 0.193 0.300
N7 C5 #5 C6 81 78 37 0 135.688 6.974 0.012 0.061 0.300
N1 C6 #6 C5 58 37 78 0 113.076 2.234 0.026 0.044 0.300
C5 C6 #6 N1 78 37 58 0 113.076 2.234 0.037 0.062 0.300
N1 C6 #6 N6 58 37 40 0 116.819 -2.598 0.026 -0.051 0.300
N6 C6 #6 N1 40 37 58 0 116.819 -2.598 -0.009 0.017 0.300
C5 C6 #6 N6 78 37 40 0 129.974 6.370 0.037 0.177 0.300
N6 C6 #6 C5 40 37 78 0 129.974 6.370 -0.009 -0.041 0.300
C6 N6 #7 C10 37 40 1 0 114.798 7.449 -0.009 -0.095 0.590
C10 N6 #7 C6 1 40 37 0 114.798 7.449 0.028 0.081 0.153
C6 N6 #7 C11 37 40 1 0 118.267 10.918 -0.009 -0.139 0.590
C11 N6 #7 C6 1 40 37 0 118.267 10.918 0.022 0.091 0.153
C10 N6 #7 C11 1 40 1 0 113.324 -0.379 0.028 -0.008 0.300
C11 N6 #7 C10 1 40 1 0 113.324 -0.379 0.022 -0.006 0.300
C5 N7 #8 C8 78 81 80 0 110.373 -0.183 0.012 -0.002 0.366
C8 N7 #8 C5 80 81 78 0 110.373 -0.183 0.010 -0.002 0.419
C5 N7 #8 H7 78 81 36 0 126.986 2.328 0.012 0.025 0.368
H7 N7 #8 C5 36 81 78 0 126.986 2.328 0.003 0.000 0.021
C8 N7 #8 H7 80 81 36 0 122.636 -2.151 0.010 -0.023 0.422
H7 N7 #8 C8 36 81 80 0 122.636 -2.151 0.003 0.000 0.018
N7 C8 #9 N9 81 80 81 0 106.874 -1.735 0.010 -0.032 0.732
N9 C8 #9 N7 81 80 81 0 106.874 -1.735 0.000 0.001 0.732
N7 C8 #9 H8 81 80 5 0 126.424 0.742 0.010 0.013 0.691
H8 C8 #9 N7 5 80 81 0 126.424 0.742 0.010 -0.002 -0.101
N9 C8 #9 H8 81 80 5 0 126.701 1.019 0.000 0.000 0.691
H8 C8 #9 N9 5 80 81 0 126.701 1.019 0.010 -0.003 -0.101
C4 N9 #10 C8 78 81 80 0 110.629 0.073 -0.020 -0.001 0.366
C8 N9 #10 C4 80 81 78 0 110.629 0.073 0.000 0.000 0.419
C4 N9 #10 H9 78 81 36 0 124.206 -0.452 -0.020 0.008 0.368
H9 N9 #10 C4 36 81 78 0 124.206 -0.452 0.003 0.000 0.021
C8 N9 #10 H9 80 81 36 0 125.165 0.378 0.000 0.000 0.422
H9 N9 #10 C8 36 81 80 0 125.165 0.378 0.003 0.000 0.018
N6 C10 #11 H10 40 1 5 0 110.686 0.816 0.028 0.020 0.335
H10 C10 #11 N6 5 1 40 0 110.686 0.816 0.003 0.000 0.023
N6 C10 #11 H11 40 1 5 0 110.263 0.393 0.028 0.009 0.335
H11 C10 #11 N6 5 1 40 0 110.263 0.393 0.002 0.000 0.023
N6 C10 #11 H12 40 1 5 0 111.431 1.561 0.028 0.037 0.335
H12 C10 #11 N6 5 1 40 0 111.431 1.561 0.002 0.000 0.023
H10 C10 #11 H11 5 1 5 0 108.428 -0.408 0.003 0.000 0.115
H11 C10 #11 H10 5 1 5 0 108.428 -0.408 0.002 0.000 0.115
H10 C10 #11 H12 5 1 5 0 108.780 -0.056 0.003 0.000 0.115
H12 C10 #11 H10 5 1 5 0 108.780 -0.056 0.002 0.000 0.115
H11 C10 #11 H12 5 1 5 0 107.136 -1.700 0.002 -0.001 0.115
H12 C10 #11 H11 5 1 5 0 107.136 -1.700 0.002 -0.001 0.115
N6 C11 #12 H13 40 1 5 0 111.098 1.228 0.022 0.022 0.335
H13 C11 #12 N6 5 1 40 0 111.098 1.228 0.003 0.000 0.023
N6 C11 #12 H14 40 1 5 0 109.918 0.048 0.022 0.001 0.335
H14 C11 #12 N6 5 1 40 0 109.918 0.048 0.003 0.000 0.023
N6 C11 #12 H15 40 1 5 0 111.212 1.342 0.022 0.024 0.335
H15 C11 #12 N6 5 1 40 0 111.212 1.342 0.002 0.000 0.023
H13 C11 #12 H14 5 1 5 0 107.052 -1.784 0.003 -0.001 0.115
H14 C11 #12 H13 5 1 5 0 107.052 -1.784 0.003 -0.001 0.115
H13 C11 #12 H15 5 1 5 0 109.373 0.537 0.003 0.000 0.115
H15 C11 #12 H13 5 1 5 0 109.373 0.537 0.002 0.000 0.115
H14 C11 #12 H15 5 1 5 0 108.051 -0.785 0.003 -0.001 0.115
H15 C11 #12 H14 5 1 5 0 108.051 -0.785 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0628
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 H1 #13 37 58 37 36 -2.755 0.004 0.025
C2 N1 H1 C6 #6 37 58 36 37 2.579 0.004 0.025
C6 N1 H1 C2 #2 37 58 36 37 -2.523 0.003 0.025
N1 C2 N3 H2 #23 58 37 38 5 0.708 0.000 0.035
N1 C2 H2 N3 #3 58 37 5 38 -0.652 0.000 0.035
N3 C2 H2 N1 #1 38 37 5 58 0.654 0.000 0.035
N3 C4 C5 N9 #10 38 78 78 81 0.000 0.000 0.045
N3 C4 N9 C5 #5 38 78 81 78 0.000 0.000 0.045
C5 C4 N9 N3 #3 78 78 81 38 0.000 0.000 0.045
C4 C5 C6 N7 #8 78 78 37 81 -0.711 0.000 0.045
C4 C5 N7 C6 #6 78 78 81 37 0.640 0.000 0.045
C6 C5 N7 C4 #4 37 78 81 78 -0.885 0.001 0.045
N1 C6 C5 N6 #7 58 37 78 40 -3.344 0.009 0.035
N1 C6 N6 C5 #5 58 37 40 78 3.448 0.009 0.035
C5 C6 N6 N1 #1 78 37 40 58 -4.016 0.012 0.035
C6 N6 C10 C11 #12 37 40 1 1 -36.077 -0.143 -0.005
C6 N6 C11 C10 #11 37 40 1 1 37.370 -0.153 -0.005
C10 N6 C11 C6 #6 1 40 1 37 -35.602 -0.139 -0.005
C5 N7 C8 H7 #14 78 81 80 36 0.617 0.000 0.016
C5 N7 H7 C8 #9 78 81 36 80 -0.724 0.000 0.016
C8 N7 H7 C5 #5 80 81 36 78 0.687 0.000 0.016
N7 C8 N9 H8 #15 81 80 81 5 0.185 0.000 0.057
N7 C8 H8 N9 #10 81 80 5 81 -0.220 0.000 0.057
N9 C8 H8 N7 #8 81 80 5 81 0.221 0.000 0.057
C4 N9 C8 H9 #16 78 81 80 36 0.000 0.000 0.016
C4 N9 H9 C8 #9 78 81 36 80 0.000 0.000 0.016
C8 N9 H9 C4 #4 80 81 36 78 0.000 0.000 0.016
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3899
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 58 37 38 78 0 -0.735 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 C4 58 37 78 78 0 -1.392 0.004 0.000 6.000 0.000
N1 C6 #6 C5 #5 N7 58 37 78 81 0 179.625 0.000 0.000 6.000 0.000
N1 C6 #6 N6 #7 C10 58 37 40 1 0 67.431 3.411 0.000 4.000 0.000
N1 C6 #6 N6 #7 C11 58 37 40 1 0 -154.528 0.740 0.000 4.000 0.000
C2 N1 #1 C6 #6 C5 37 58 37 78 0 1.367 0.003 0.000 6.000 0.000
C2 N1 #1 C6 #6 N6 37 58 37 40 0 177.619 0.010 0.000 6.000 0.000
C2 N3 #3 C4 #4 C5 37 38 78 78 0 0.628 0.001 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 37 38 78 81 0 -179.306 0.001 0.000 6.000 0.000
N3 C2 #2 N1 #1 C6 38 37 58 37 0 -0.298 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 176.560 0.022 0.000 6.000 0.000
N3 C4 #4 C5 #5 C6 38 78 78 37 0 0.455 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 38 78 78 81 0 179.719 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #10 C8 38 78 81 80 0 -179.911 0.000 0.000 4.000 0.000
N3 C4 #4 N9 #10 H9 38 78 81 36 0 0.115 0.000 0.000 4.000 0.000
C4 N3 #3 C2 #2 H2 78 38 37 5 0 178.466 0.005 0.000 7.000 0.000
C4 C5 #5 C6 #6 N6 78 78 37 40 0 -177.026 0.016 0.000 6.000 0.000
C4 C5 #5 N7 #8 C8 78 78 81 80 0 0.422 0.000 0.000 4.000 0.000
C4 C5 #5 N7 #8 H7 78 78 81 36 0 -178.806 0.002 0.000 4.000 0.000
C4 N9 #10 C8 #9 N7 78 81 80 81 0 0.120 0.000 0.000 4.000 0.000
C4 N9 #10 C8 #9 H8 78 81 80 5 0 179.889 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 C8 78 78 81 80 0 0.144 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 H9 78 78 81 36 0 -179.830 0.000 0.000 4.000 0.000
C5 C6 #6 N1 #1 H1 78 37 58 36 0 -175.558 0.036 0.000 6.000 0.000
C5 C6 #6 N6 #7 C10 78 37 40 1 0 -117.069 3.172 0.000 4.000 0.000
C5 C6 #6 N6 #7 C11 78 37 40 1 0 20.971 0.512 0.000 4.000 0.000
C5 N7 #8 C8 #9 N9 78 81 80 81 0 -0.342 0.000 0.000 4.000 0.000
C5 N7 #8 C8 #9 H8 78 81 80 5 0 179.888 0.000 0.000 4.000 0.000
C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.501 0.000 0.000 6.000 0.000
C6 C5 #5 C4 #4 N9 37 78 78 81 0 -179.601 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #8 C8 37 78 81 80 0 179.506 0.000 0.000 4.000 0.000
C6 C5 #5 N7 #8 H7 37 78 81 36 0 0.279 0.000 0.000 4.000 0.000
C6 N6 #7 C10 #11 H10 37 40 1 5 0 68.111 0.015 0.000 0.000 0.329
C6 N6 #7 C10 #11 H11 37 40 1 5 0 -171.917 0.015 0.000 0.000 0.329
C6 N6 #7 C10 #11 H12 37 40 1 5 0 -53.080 0.011 0.000 0.000 0.329
C6 N6 #7 C11 #12 H13 37 40 1 5 0 46.598 0.039 0.000 0.000 0.329
C6 N6 #7 C11 #12 H14 37 40 1 5 0 164.899 0.049 0.000 0.000 0.329
C6 N6 #7 C11 #12 H15 37 40 1 5 0 -75.486 0.051 0.000 0.000 0.329
N6 C6 #6 N1 #1 H1 40 37 58 36 0 0.694 0.001 0.000 6.000 0.000
N6 C6 #6 C5 #5 N7 40 37 78 81 0 3.991 0.029 0.000 6.000 0.000
N7 C5 #5 C4 #4 N9 81 78 78 81 0 -0.336 0.000 0.000 7.000 0.000
N7 C8 #9 N9 #10 H9 81 80 81 36 0 -179.907 0.000 0.000 4.000 0.000
N9 C8 #9 N7 #8 H7 81 80 81 36 0 178.925 0.001 0.000 4.000 0.000
C10 N6 #7 C11 #12 H13 1 40 1 5 0 -174.776 0.005 0.000 0.000 0.250
C10 N6 #7 C11 #12 H14 1 40 1 5 0 -56.475 0.002 0.000 0.000 0.250
C10 N6 #7 C11 #12 H15 1 40 1 5 0 63.140 0.002 0.000 0.000 0.250
C11 N6 #7 C10 #11 H10 1 40 1 5 0 -72.002 0.024 0.000 0.000 0.250
C11 N6 #7 C10 #11 H11 1 40 1 5 0 47.970 0.024 0.000 0.000 0.250
C11 N6 #7 C10 #11 H12 1 40 1 5 0 166.807 0.029 0.000 0.000 0.250
H1 N1 #1 C2 #2 H2 36 58 37 5 0 -2.644 0.013 0.000 6.000 0.000
H7 N7 #8 C8 #9 H8 36 81 80 5 0 -0.845 0.001 0.000 4.000 0.000
H8 C8 #9 N9 #10 H9 5 80 81 36 0 -0.138 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.2468
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
64.622 16.660 35.601 -18.941 39.863 8.098
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.628 4.062 5.910 -1.848 -10.305 3.975 0.064
C5 #5 C2 #2 2.680 5.852 8.267 -2.415 14.687 4.193 0.068
C6 #6 N3 #3 2.892 1.583 2.639 -1.056 -24.605 3.995 0.065
N6 #7 C2 #2 3.609 -0.001 0.289 -0.290 -29.727 4.055 0.068
N6 #7 N3 #3 4.271 -0.052 0.016 -0.068 37.294 3.816 0.072
N6 #7 C4 #4 3.757 -0.046 0.177 -0.224 -33.947 4.055 0.068
N7 #8 N1 #1 3.680 -0.072 0.072 -0.144 8.365 3.679 0.072
N7 #8 C2 #2 4.025 -0.064 0.055 -0.118 -29.716 3.975 0.064
N7 #8 N3 #3 3.537 -0.065 0.131 -0.196 28.144 3.708 0.072
N7 #8 N6 #7 3.303 0.041 0.390 -0.349 43.583 3.791 0.071
C8 #9 C2 #2 4.423 -0.053 0.021 -0.075 25.139 4.055 0.066
C8 #9 N3 #3 3.537 -0.047 0.180 -0.228 -26.134 3.816 0.069
C8 #9 C6 #6 3.646 -0.015 0.249 -0.264 21.989 4.055 0.066
N9 #10 N1 #1 3.971 -0.061 0.027 -0.087 10.348 3.679 0.072
N9 #10 C2 #2 3.558 -0.009 0.255 -0.265 -25.174 3.975 0.064
N9 #10 C6 #6 3.550 -0.006 0.262 -0.268 -24.310 3.975 0.064
C10 #11 N1 #1 2.977 0.618 1.304 -0.687 -5.437 3.819 0.068
C10 #11 C2 #2 4.242 -0.063 0.040 -0.102 14.879 4.075 0.067
C10 #11 C4 #4 4.688 -0.042 0.011 -0.053 16.013 4.075 0.067
C10 #11 C5 #5 3.574 0.024 0.337 -0.312 7.837 4.075 0.067
C10 #11 N7 #8 4.318 -0.047 0.014 -0.061 -19.644 3.819 0.068
C11 #12 N1 #1 3.633 -0.061 0.128 -0.189 -4.467 3.819 0.068
C11 #12 C4 #4 4.392 -0.056 0.025 -0.081 17.078 4.075 0.067
C11 #12 C5 #5 3.030 1.161 2.067 -0.906 9.224 4.075 0.067
C11 #12 N7 #8 3.196 0.163 0.597 -0.434 -26.433 3.819 0.068
C11 #12 C8 #9 4.524 -0.042 0.010 -0.052 17.418 3.914 0.068
H1 #13 C4 #4 3.647 -0.027 0.013 -0.040 25.410 3.403 0.031
H1 #13 C5 #5 3.234 -0.028 0.060 -0.087 10.711 3.403 0.031
H1 #13 N6 #7 2.454 -0.014 0.036 -0.051 -38.107 2.602 0.017
H1 #13 C10 #11 2.803 0.042 0.224 -0.182 19.632 3.276 0.033
H7 #14 C4 #4 3.199 -0.025 0.068 -0.094 21.353 3.403 0.031
H7 #14 C6 #6 3.021 0.001 0.137 -0.136 18.320 3.403 0.031
H7 #14 N9 #10 3.126 -0.036 0.039 -0.075 -24.705 3.146 0.036
H7 #14 C11 #12 2.787 0.050 0.239 -0.189 19.438 3.276 0.033
H8 #15 C4 #4 3.266 0.025 0.155 -0.130 6.973 3.793 0.025
H8 #15 C5 #5 3.297 0.016 0.138 -0.122 3.449 3.793 0.025
H8 #15 H7 #14 2.540 -0.009 0.069 -0.078 6.492 2.792 0.021
H9 #16 C5 #5 3.198 -0.025 0.069 -0.094 10.662 3.403 0.031
H9 #16 N7 #8 3.137 -0.036 0.037 -0.073 -24.617 3.146 0.036
H9 #16 H8 #15 2.571 -0.013 0.059 -0.072 6.414 2.792 0.021
H10 #17 N1 #1 3.480 -0.032 0.025 -0.057 0.000 3.409 0.033
H10 #17 C5 #5 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025
H10 #17 C6 #6 2.766 0.544 0.923 -0.379 0.000 3.793 0.025
H10 #17 C11 #12 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H11 #18 C6 #6 3.339 0.006 0.119 -0.113 0.000 3.793 0.025
H11 #18 C11 #12 2.636 0.591 1.012 -0.421 0.000 3.599 0.028
H12 #19 N1 #1 2.701 0.229 0.526 -0.297 0.000 3.409 0.033
H12 #19 C2 #2 3.880 -0.024 0.018 -0.042 0.000 3.793 0.025
H12 #19 C5 #5 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025
H12 #19 C6 #6 2.669 0.821 1.296 -0.476 0.000 3.793 0.025
H12 #19 C11 #12 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H12 #19 H1 #13 2.271 0.093 0.255 -0.162 0.000 2.792 0.021
H13 #20 C5 #5 2.959 0.220 0.466 -0.246 0.000 3.793 0.025
H13 #20 C6 #6 2.678 0.790 1.255 -0.465 0.000 3.793 0.025
H13 #20 N7 #8 2.997 0.010 0.162 -0.152 0.000 3.409 0.033
H13 #20 C10 #11 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H13 #20 H7 #14 2.648 -0.018 0.041 -0.060 0.000 2.792 0.021
H14 #21 C6 #6 3.352 0.004 0.114 -0.110 0.000 3.793 0.025
H14 #21 C10 #11 2.689 0.459 0.829 -0.370 0.000 3.599 0.028
H14 #21 H11 #18 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H15 #22 C5 #5 3.107 0.094 0.274 -0.180 0.000 3.793 0.025
H15 #22 C6 #6 2.876 0.330 0.625 -0.295 0.000 3.793 0.025
H15 #22 N7 #8 2.897 0.051 0.240 -0.189 0.000 3.409 0.033
H15 #22 C10 #11 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H15 #22 H7 #14 2.244 0.116 0.291 -0.175 0.000 2.792 0.021
H15 #22 H10 #17 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022
H15 #22 H11 #18 2.993 -0.021 0.020 -0.041 0.000 2.970 0.022
H2 #23 C4 #4 3.247 0.030 0.166 -0.135 7.014 3.793 0.025
H2 #23 C5 #5 3.767 -0.025 0.027 -0.051 4.032 3.793 0.025
H2 #23 C6 #6 3.339 0.007 0.119 -0.113 5.534 3.793 0.025
H2 #23 H1 #13 2.334 0.052 0.187 -0.136 7.162 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COKDEL
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 1
C2 #5 1 C3 #6 4 C4 #7 4 C5 #8 1
C6 #9 1 C7 #10 1 C8 #11 1 H2 #12 5
H4 #13 5 H11 #14 5 H12 #15 5 H13 #16 5
H61 #17 5 H62 #18 5 H63 #19 5 H71 #20 5
H72 #21 5 H73 #22 5 H81 #23 5 H82 #24 5
H83 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O1 #2 O=S O2 #3 OS=O C1 #4 CR
C2 #5 CR C3 #6 CSP C4 #7 CSP C5 #8 CR
C6 #9 CR C7 #10 CR C8 #11 CR H2 #12 HC
H4 #13 HC H11 #14 HC H12 #15 HC H13 #16 HC
H61 #17 HC H62 #18 HC H63 #19 HC H71 #20 HC
H72 #21 HC H73 #22 HC H81 #23 HC H82 #24 HC
H83 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.359 O1 #2 -0.500 O2 #3 -0.332 C1 #4 0.194
C2 #5 0.480 C3 #6 -0.200 C4 #7 -0.177 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000
H4 #13 0.177 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000
H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000
H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000
H83 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000
H4 #13 0.000 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000
H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000
H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000
H83 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 11.80918
Bond Stretching 2.13773
Angle Bending 1.64056
Out-of-Plane Bending 0.00000
Stretch-Bend 0.17344
Bond Torsion
Rotatable Bonds 3.36490
Ring Bonds 0.00000
Total Torsion 3.36490
Nonbonded
vdW Repulsion 35.05613
vdW Attraction -22.20529
Net vdW 12.85084
Electrostatic -8.35829
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 17 7 0 1.500 1.500 0.000 0.000 8.770
S1 #1 O2 #3 17 6 0 1.611 1.608 0.003 0.004 5.779
S1 #1 C1 #4 17 1 0 1.810 1.813 -0.003 0.002 2.841
O2 #3 C2 #5 6 1 0 1.433 1.418 0.015 0.079 5.047
C1 #4 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #4 H12 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #4 H13 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #5 C3 #6 1 4 0 1.481 1.459 0.022 0.153 4.707
C2 #5 C5 #8 1 1 0 1.563 1.508 0.055 0.820 4.258
C2 #5 H2 #12 1 5 0 1.100 1.093 0.007 0.015 4.766
C3 #6 C4 #7 4 4 0 1.201 1.200 0.001 0.002 15.206
C4 #7 H4 #13 4 5 0 1.066 1.065 0.001 0.000 5.726
C5 #8 C6 #9 1 1 0 1.545 1.508 0.037 0.385 4.258
C5 #8 C7 #10 1 1 0 1.541 1.508 0.033 0.320 4.258
C5 #8 C8 #11 1 1 0 1.542 1.508 0.034 0.333 4.258
C6 #9 H61 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #9 H63 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #10 H72 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H73 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H81 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #11 H82 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 H83 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.1377
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 7 17 6 0 107.163 107.431 -0.268 0.003 1.850
O1 S1 #1 C1 7 17 1 0 107.525 107.104 0.421 0.005 1.408
O2 S1 #1 C1 6 17 1 0 93.002 92.132 0.870 0.031 1.863
S1 O2 #3 C2 17 6 1 0 115.555 111.951 3.604 0.414 1.493
S1 C1 #4 H11 17 1 5 0 109.331 107.944 1.387 0.026 0.634
S1 C1 #4 H12 17 1 5 0 108.669 107.944 0.725 0.007 0.634
S1 C1 #4 H13 17 1 5 0 109.802 107.944 1.858 0.047 0.634
H11 C1 #4 H12 5 1 5 0 109.463 108.836 0.627 0.004 0.516
H11 C1 #4 H13 5 1 5 0 110.034 108.836 1.198 0.016 0.516
H12 C1 #4 H13 5 1 5 0 109.520 108.836 0.684 0.005 0.516
O2 C2 #5 C3 6 1 4 0 108.407 109.977 -1.570 0.070 1.273
O2 C2 #5 C5 6 1 1 0 108.804 108.133 0.671 0.010 0.992
O2 C2 #5 H2 6 1 5 0 110.996 108.577 2.419 0.098 0.781
C3 C2 #5 C5 4 1 1 0 112.687 110.265 2.422 0.127 1.006
C3 C2 #5 H2 4 1 5 0 108.300 111.417 -3.117 0.134 0.615
C5 C2 #5 H2 1 1 5 0 107.669 110.549 -2.880 0.118 0.636
C2 C3 #6 C4 1 4 4 0 179.407 180.000 -0.593 0.003 0.423
C3 C4 #7 H4 4 4 5 0 179.964 180.000 -0.036 0.000 0.281
C2 C5 #8 C6 1 1 1 0 108.994 109.608 -0.614 0.007 0.851
C2 C5 #8 C7 1 1 1 0 110.790 109.608 1.182 0.026 0.851
C2 C5 #8 C8 1 1 1 0 111.968 109.608 2.360 0.102 0.851
C6 C5 #8 C7 1 1 1 0 108.022 109.608 -1.586 0.047 0.851
C6 C5 #8 C8 1 1 1 0 107.819 109.608 -1.789 0.060 0.851
C7 C5 #8 C8 1 1 1 0 109.124 109.608 -0.484 0.004 0.851
C5 C6 #9 H61 1 1 5 0 111.178 110.549 0.629 0.005 0.636
C5 C6 #9 H62 1 1 5 0 111.684 110.549 1.135 0.018 0.636
C5 C6 #9 H63 1 1 5 0 111.045 110.549 0.496 0.003 0.636
H61 C6 #9 H62 5 1 5 0 107.328 108.836 -1.508 0.026 0.516
H61 C6 #9 H63 5 1 5 0 107.593 108.836 -1.243 0.018 0.516
H62 C6 #9 H63 5 1 5 0 107.817 108.836 -1.019 0.012 0.516
C5 C7 #10 H71 1 1 5 0 111.823 110.549 1.274 0.022 0.636
C5 C7 #10 H72 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C5 C7 #10 H73 1 1 5 0 111.082 110.549 0.533 0.004 0.636
H71 C7 #10 H72 5 1 5 0 107.151 108.836 -1.685 0.033 0.516
H71 C7 #10 H73 5 1 5 0 107.925 108.836 -0.911 0.009 0.516
H72 C7 #10 H73 5 1 5 0 107.583 108.836 -1.253 0.018 0.516
C5 C8 #11 H81 1 1 5 0 111.580 110.549 1.031 0.015 0.636
C5 C8 #11 H82 1 1 5 0 110.923 110.549 0.374 0.002 0.636
C5 C8 #11 H83 1 1 5 0 111.684 110.549 1.135 0.018 0.636
H81 C8 #11 H82 5 1 5 0 107.375 108.836 -1.461 0.024 0.516
H81 C8 #11 H83 5 1 5 0 107.875 108.836 -0.961 0.011 0.516
H82 C8 #11 H83 5 1 5 0 107.184 108.836 -1.652 0.031 0.516
TOTAL ANGLE STRAIN ENERGY = 1.6406
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 7 17 6 0 107.163 -0.268 0.000 0.000 0.300
O2 S1 #1 O1 6 17 7 0 107.163 -0.268 0.003 -0.001 0.300
O1 S1 #1 C1 7 17 1 0 107.525 0.421 0.000 0.000 0.300
C1 S1 #1 O1 1 17 7 0 107.525 0.421 -0.003 -0.001 0.300
O2 S1 #1 C1 6 17 1 0 93.002 0.870 0.003 0.002 0.300
C1 S1 #1 O2 1 17 6 0 93.002 0.870 -0.003 -0.002 0.300
S1 O2 #3 C2 17 6 1 0 115.555 3.604 0.003 0.014 0.500
C2 O2 #3 S1 1 6 17 0 115.555 3.604 0.015 0.041 0.300
S1 C1 #4 H11 17 1 5 0 109.331 1.387 -0.003 -0.004 0.350
H11 C1 #4 S1 5 1 17 0 109.331 1.387 0.000 0.000 0.050
S1 C1 #4 H12 17 1 5 0 108.669 0.725 -0.003 -0.002 0.350
H12 C1 #4 S1 5 1 17 0 108.669 0.725 -0.001 0.000 0.050
S1 C1 #4 H13 17 1 5 0 109.802 1.858 -0.003 -0.005 0.350
H13 C1 #4 S1 5 1 17 0 109.802 1.858 0.000 0.000 0.050
H11 C1 #4 H12 5 1 5 0 109.463 0.627 0.000 0.000 0.115
H12 C1 #4 H11 5 1 5 0 109.463 0.627 -0.001 0.000 0.115
H11 C1 #4 H13 5 1 5 0 110.034 1.198 0.000 0.000 0.115
H13 C1 #4 H11 5 1 5 0 110.034 1.198 0.000 0.000 0.115
H12 C1 #4 H13 5 1 5 0 109.520 0.684 -0.001 0.000 0.115
H13 C1 #4 H12 5 1 5 0 109.520 0.684 0.000 0.000 0.115
O2 C2 #5 C3 6 1 4 0 108.407 -1.570 0.015 -0.018 0.300
C3 C2 #5 O2 4 1 6 0 108.407 -1.570 0.022 -0.026 0.300
O2 C2 #5 C5 6 1 1 0 108.804 0.671 0.015 0.011 0.417
C5 C2 #5 O2 1 1 6 0 108.804 0.671 0.055 0.016 0.173
O2 C2 #5 H2 6 1 5 0 110.996 2.419 0.015 0.040 0.436
H2 C2 #5 O2 5 1 6 0 110.996 2.419 0.007 0.001 0.013
C3 C2 #5 C5 4 1 1 0 112.687 2.422 0.022 0.040 0.300
C5 C2 #5 C3 1 1 4 0 112.687 2.422 0.055 0.100 0.300
C3 C2 #5 H2 4 1 5 0 108.300 -3.117 0.022 -0.051 0.300
H2 C2 #5 C3 5 1 4 0 108.300 -3.117 0.007 -0.005 0.100
C5 C2 #5 H2 1 1 5 0 107.669 -2.880 0.055 -0.090 0.227
H2 C2 #5 C5 5 1 1 0 107.669 -2.880 0.007 -0.003 0.070
C2 C5 #8 C6 1 1 1 0 108.994 -0.614 0.055 -0.017 0.206
C6 C5 #8 C2 1 1 1 0 108.994 -0.614 0.037 -0.012 0.206
C2 C5 #8 C7 1 1 1 0 110.790 1.182 0.055 0.033 0.206
C7 C5 #8 C2 1 1 1 0 110.790 1.182 0.033 0.020 0.206
C2 C5 #8 C8 1 1 1 0 111.968 2.360 0.055 0.067 0.206
C8 C5 #8 C2 1 1 1 0 111.968 2.360 0.034 0.042 0.206
C6 C5 #8 C7 1 1 1 0 108.022 -1.586 0.037 -0.030 0.206
C7 C5 #8 C6 1 1 1 0 108.022 -1.586 0.033 -0.027 0.206
C6 C5 #8 C8 1 1 1 0 107.819 -1.789 0.037 -0.034 0.206
C8 C5 #8 C6 1 1 1 0 107.819 -1.789 0.034 -0.032 0.206
C7 C5 #8 C8 1 1 1 0 109.124 -0.484 0.033 -0.008 0.206
C8 C5 #8 C7 1 1 1 0 109.124 -0.484 0.034 -0.009 0.206
C5 C6 #9 H61 1 1 5 0 111.178 0.629 0.037 0.013 0.227
H61 C6 #9 C5 5 1 1 0 111.178 0.629 0.003 0.000 0.070
C5 C6 #9 H62 1 1 5 0 111.684 1.135 0.037 0.024 0.227
H62 C6 #9 C5 5 1 1 0 111.684 1.135 0.003 0.001 0.070
C5 C6 #9 H63 1 1 5 0 111.045 0.496 0.037 0.010 0.227
H63 C6 #9 C5 5 1 1 0 111.045 0.496 0.003 0.000 0.070
H61 C6 #9 H62 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H62 C6 #9 H61 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H61 C6 #9 H63 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115
H63 C6 #9 H61 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115
H62 C6 #9 H63 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115
H63 C6 #9 H62 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115
C5 C7 #10 H71 1 1 5 0 111.823 1.274 0.033 0.024 0.227
H71 C7 #10 C5 5 1 1 0 111.823 1.274 0.002 0.000 0.070
C5 C7 #10 H72 1 1 5 0 111.075 0.526 0.033 0.010 0.227
H72 C7 #10 C5 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C5 C7 #10 H73 1 1 5 0 111.082 0.533 0.033 0.010 0.227
H73 C7 #10 C5 5 1 1 0 111.082 0.533 0.003 0.000 0.070
H71 C7 #10 H72 5 1 5 0 107.151 -1.685 0.002 -0.001 0.115
H72 C7 #10 H71 5 1 5 0 107.151 -1.685 0.003 -0.002 0.115
H71 C7 #10 H73 5 1 5 0 107.925 -0.911 0.002 -0.001 0.115
H73 C7 #10 H71 5 1 5 0 107.925 -0.911 0.003 -0.001 0.115
H72 C7 #10 H73 5 1 5 0 107.583 -1.253 0.003 -0.001 0.115
H73 C7 #10 H72 5 1 5 0 107.583 -1.253 0.003 -0.001 0.115
C5 C8 #11 H81 1 1 5 0 111.580 1.031 0.034 0.020 0.227
H81 C8 #11 C5 5 1 1 0 111.580 1.031 0.002 0.000 0.070
C5 C8 #11 H82 1 1 5 0 110.923 0.374 0.034 0.007 0.227
H82 C8 #11 C5 5 1 1 0 110.923 0.374 0.003 0.000 0.070
C5 C8 #11 H83 1 1 5 0 111.684 1.135 0.034 0.022 0.227
H83 C8 #11 C5 5 1 1 0 111.684 1.135 0.002 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.375 -1.461 0.002 -0.001 0.115
H82 C8 #11 H81 5 1 5 0 107.375 -1.461 0.003 -0.001 0.115
H81 C8 #11 H83 5 1 5 0 107.875 -0.961 0.002 -0.001 0.115
H83 C8 #11 H81 5 1 5 0 107.875 -0.961 0.002 -0.001 0.115
H82 C8 #11 H83 5 1 5 0 107.184 -1.652 0.003 -0.002 0.115
H83 C8 #11 H82 5 1 5 0 107.184 -1.652 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1734
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 S1 O2 C1 #4 7 17 6 1 70.401 0.000 0.000
O1 S1 C1 O2 #3 7 17 1 6 -70.721 0.000 0.000
O2 S1 C1 O1 #2 6 17 1 7 64.336 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 O2 #3 C2 #5 C3 17 6 1 4 0 94.592 0.124 0.000 0.000 0.200
S1 O2 #3 C2 #5 C5 17 6 1 1 0 -142.538 0.138 0.000 0.000 0.200
S1 O2 #3 C2 #5 H2 17 6 1 5 0 -24.236 0.130 0.000 0.000 0.200
O1 S1 #1 O2 #3 C2 7 17 6 1 0 64.163 1.153 0.000 1.423 0.000
O1 S1 #1 C1 #4 H11 7 17 1 5 0 172.927 0.007 0.000 0.000 0.212
O1 S1 #1 C1 #4 H12 7 17 1 5 0 -67.650 0.008 0.000 0.000 0.212
O1 S1 #1 C1 #4 H13 7 17 1 5 0 52.119 0.009 0.000 0.000 0.212
O2 S1 #1 C1 #4 H11 6 17 1 5 0 63.874 0.004 0.000 0.000 0.350
O2 S1 #1 C1 #4 H12 6 17 1 5 0 -176.703 0.003 0.000 0.000 0.350
O2 S1 #1 C1 #4 H13 6 17 1 5 0 -56.934 0.002 0.000 0.000 0.350
O2 C2 #5 C5 #8 C6 6 1 1 1 0 60.551 0.819 -0.688 1.757 0.477
O2 C2 #5 C5 #8 C7 6 1 1 1 0 179.281 0.000 -0.688 1.757 0.477
O2 C2 #5 C5 #8 C8 6 1 1 1 0 -58.645 0.759 -0.688 1.757 0.477
C1 S1 #1 O2 #3 C2 1 17 6 1 0 173.540 0.018 0.000 1.423 0.000
C2 C5 #8 C6 #9 H61 1 1 1 5 0 177.254 0.000 0.639 -0.630 0.264
C2 C5 #8 C6 #9 H62 1 1 1 5 0 -62.892 -0.033 0.639 -0.630 0.264
C2 C5 #8 C6 #9 H63 1 1 1 5 0 57.493 0.044 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H71 1 1 1 5 0 65.115 -0.060 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H72 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H73 1 1 1 5 0 -55.528 0.076 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H81 1 1 1 5 0 58.175 0.034 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H82 1 1 1 5 0 177.846 0.000 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H83 1 1 1 5 0 -62.654 -0.030 0.639 -0.630 0.264
C3 C2 #5 C5 #8 C6 4 1 1 1 0 -179.191 0.000 0.000 0.000 0.300
C3 C2 #5 C5 #8 C7 4 1 1 1 0 -60.461 0.000 0.000 0.000 0.300
C3 C2 #5 C5 #8 C8 4 1 1 1 0 61.613 0.001 0.000 0.000 0.300
C6 C5 #8 C2 #5 H2 1 1 1 5 0 -59.827 0.009 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H71 1 1 1 5 0 -175.569 0.001 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H72 1 1 1 5 0 -55.917 0.069 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H73 1 1 1 5 0 63.787 -0.044 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H81 1 1 1 5 0 -61.711 -0.017 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H82 1 1 1 5 0 57.960 0.037 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H83 1 1 1 5 0 177.459 0.000 0.639 -0.630 0.264
C7 C5 #8 C2 #5 H2 1 1 1 5 0 58.902 0.023 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H61 1 1 1 5 0 56.807 0.055 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H62 1 1 1 5 0 176.661 0.000 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H63 1 1 1 5 0 -62.954 -0.033 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H81 1 1 1 5 0 -178.803 0.000 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H82 1 1 1 5 0 -59.132 0.019 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H83 1 1 1 5 0 60.368 0.002 0.639 -0.630 0.264
C8 C5 #8 C2 #5 H2 1 1 1 5 0 -179.024 0.000 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H61 1 1 1 5 0 -60.997 -0.007 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H62 1 1 1 5 0 58.857 0.023 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H63 1 1 1 5 0 179.242 0.000 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H71 1 1 1 5 0 -58.607 0.027 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H72 1 1 1 5 0 61.046 -0.008 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H73 1 1 1 5 0 -179.250 0.000 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 3.3649
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
7.857 12.851 35.056 -22.205 -8.358 3.365
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #2 3.041 0.304 0.820 -0.516 -19.336 3.747 0.067
C2 #5 C1 #4 3.871 -0.067 0.084 -0.152 5.900 3.938 0.068
C3 #6 S1 #1 3.339 0.910 2.112 -1.202 -5.269 4.206 0.134
C3 #6 O1 #2 4.144 -0.054 0.027 -0.081 7.918 3.889 0.062
C3 #6 C1 #4 4.632 -0.044 0.012 -0.056 -2.745 4.053 0.067
C4 #7 S1 #1 4.240 -0.134 0.121 -0.255 -4.912 4.206 0.134
C4 #7 O2 #3 3.414 0.032 0.338 -0.307 4.224 3.909 0.064
C5 #8 S1 #1 3.826 -0.095 0.324 -0.419 0.000 4.111 0.131
C5 #8 O1 #2 4.015 -0.057 0.027 -0.085 0.000 3.747 0.067
C5 #8 C4 #7 3.592 0.005 0.299 -0.293 0.000 4.053 0.067
C6 #9 S1 #1 3.972 -0.125 0.203 -0.328 0.000 4.111 0.131
C6 #9 O1 #2 3.694 -0.066 0.080 -0.146 0.000 3.747 0.067
C6 #9 O2 #3 2.900 0.748 1.492 -0.744 0.000 3.771 0.068
C6 #9 C3 #6 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067
C7 #10 O2 #3 3.800 -0.068 0.062 -0.129 0.000 3.771 0.068
C7 #10 C3 #6 3.031 1.079 1.955 -0.876 0.000 4.053 0.067
C7 #10 C4 #7 3.824 -0.056 0.139 -0.195 0.000 4.053 0.067
C8 #11 S1 #1 4.537 -0.101 0.036 -0.137 0.000 4.111 0.131
C8 #11 O2 #3 2.938 0.617 1.302 -0.685 0.000 3.771 0.068
C8 #11 C3 #6 3.066 0.927 1.742 -0.815 0.000 4.053 0.067
C8 #11 C4 #7 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067
H2 #12 S1 #1 2.609 2.294 3.441 -1.147 0.000 3.841 0.047
H2 #12 O1 #2 2.604 0.245 0.568 -0.323 0.000 3.280 0.036
H2 #12 C4 #7 3.200 0.038 0.182 -0.144 0.000 3.763 0.025
H2 #12 C6 #9 2.729 0.377 0.714 -0.337 0.000 3.599 0.028
H2 #12 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028
H2 #12 C8 #11 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H4 #13 C2 #5 3.748 -0.026 0.017 -0.043 5.571 3.599 0.028
H11 #14 O1 #2 3.594 -0.029 0.011 -0.040 0.000 3.280 0.036
H11 #14 O2 #3 2.698 0.162 0.436 -0.274 0.000 3.325 0.035
H12 #15 O1 #2 2.968 -0.013 0.126 -0.139 0.000 3.280 0.036
H12 #15 O2 #3 3.467 -0.033 0.021 -0.054 0.000 3.325 0.035
H13 #16 O1 #2 2.867 0.017 0.191 -0.174 0.000 3.280 0.036
H13 #16 O2 #3 2.640 0.239 0.554 -0.316 0.000 3.325 0.035
H61 #17 C2 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H61 #17 C7 #10 2.720 0.395 0.739 -0.344 0.000 3.599 0.028
H61 #17 C8 #11 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H62 #18 S1 #1 3.562 -0.033 0.122 -0.155 0.000 3.841 0.047
H62 #18 O1 #2 3.361 -0.035 0.026 -0.062 0.000 3.280 0.036
H62 #18 O2 #3 2.602 0.301 0.648 -0.347 0.000 3.325 0.035
H62 #18 C1 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028
H62 #18 C2 #5 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H62 #18 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H62 #18 C8 #11 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H62 #18 H2 #12 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022
H63 #19 S1 #1 3.944 -0.046 0.034 -0.080 0.000 3.841 0.047
H63 #19 O1 #2 3.296 -0.036 0.034 -0.070 0.000 3.280 0.036
H63 #19 O2 #3 3.247 -0.035 0.048 -0.082 0.000 3.325 0.035
H63 #19 C2 #5 2.755 0.330 0.647 -0.317 0.000 3.599 0.028
H63 #19 C7 #10 2.768 0.309 0.616 -0.307 0.000 3.599 0.028
H63 #19 C8 #11 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #19 H2 #12 2.497 0.045 0.179 -0.133 0.000 2.970 0.022
H71 #20 C2 #5 2.861 0.186 0.435 -0.249 0.000 3.599 0.028
H71 #20 C3 #6 2.765 0.508 0.876 -0.369 0.000 3.763 0.025
H71 #20 C4 #7 3.238 0.026 0.159 -0.133 0.000 3.763 0.025
H71 #20 C6 #9 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H71 #20 C8 #11 2.763 0.318 0.629 -0.311 0.000 3.599 0.028
H72 #21 C2 #5 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028
H72 #21 C6 #9 2.710 0.414 0.767 -0.352 0.000 3.599 0.028
H72 #21 C8 #11 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H72 #21 H61 #17 2.471 0.059 0.202 -0.143 0.000 2.970 0.022
H72 #21 H63 #19 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H73 #22 C2 #5 2.773 0.301 0.606 -0.304 0.000 3.599 0.028
H73 #22 C3 #6 3.335 0.002 0.112 -0.110 0.000 3.763 0.025
H73 #22 C6 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H73 #22 C8 #11 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H73 #22 H2 #12 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H73 #22 H61 #17 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022
H73 #22 H63 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H81 #23 S1 #1 4.168 -0.039 0.016 -0.055 0.000 3.841 0.047
H81 #23 O2 #3 2.618 0.273 0.606 -0.333 0.000 3.325 0.035
H81 #23 C2 #5 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H81 #23 C3 #6 3.420 -0.011 0.083 -0.094 0.000 3.763 0.025
H81 #23 C6 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H81 #23 C7 #10 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028
H81 #23 H61 #17 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H81 #23 H62 #18 2.553 0.023 0.138 -0.115 0.000 2.970 0.022
H82 #24 C2 #5 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028
H82 #24 C6 #9 2.721 0.393 0.736 -0.343 0.000 3.599 0.028
H82 #24 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028
H82 #24 H61 #17 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H82 #24 H62 #18 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #24 H71 #20 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H82 #24 H72 #21 2.561 0.020 0.134 -0.113 0.000 2.970 0.022
H83 #25 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H83 #25 C2 #5 2.861 0.185 0.434 -0.249 0.000 3.599 0.028
H83 #25 C3 #6 2.785 0.463 0.815 -0.352 0.000 3.763 0.025
H83 #25 C4 #7 3.270 0.017 0.142 -0.125 0.000 3.763 0.025
H83 #25 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H83 #25 C7 #10 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H83 #25 H71 #20 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H83 #25 H72 #21 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COKROJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5
H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5
H9 #9 28 H10 #10 28 O1 #11 59 N1 #12 65
C1 #13 64 C2 #14 64 C3 #15 63 C4 #16 1
N2 #17 62 C5 #18 37 C6 #19 37 C7 #20 37
C8 #21 37 C9 #22 37 C10 #23 37 N3 #24 40
O2 #25 32 O3 #26 32 S1 #27 18
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC
H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC
H9 #9 HNCC H10 #10 HNCC O1 #11 OFUR N1 #12 N5A
C1 #13 C5B C2 #14 C5B C3 #15 C5A C4 #16 CR
N2 #17 NM C5 #18 CB C6 #19 CB C7 #20 CB
C8 #21 CB C9 #22 CB C10 #23 CB N3 #24 NC=C
O2 #25 O2S O3 #26 O2S S1 #27 SO2N
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
H1 #1 0.150 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000
H5 #5 0.150 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150
H9 #9 0.400 H10 #10 0.400 O1 #11 -0.019 N1 #12 -0.410
C1 #13 -0.017 C2 #14 -0.150 C3 #15 -0.040 C4 #16 0.180
N2 #17 -0.234 C5 #18 -0.009 C6 #19 -0.150 C7 #20 -0.150
C8 #21 0.100 C9 #22 -0.150 C10 #23 -0.150 N3 #24 -0.900
O2 #25 -0.650 O3 #26 -0.650 S1 #27 0.849
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000
H9 #9 0.000 H10 #10 0.000 O1 #11 0.000 N1 #12 0.000
C1 #13 0.000 C2 #14 0.000 C3 #15 0.000 C4 #16 0.000
N2 #17 -1.000 C5 #18 0.000 C6 #19 0.000 C7 #20 0.000
C8 #21 0.000 C9 #22 0.000 C10 #23 0.000 N3 #24 0.000
O2 #25 0.000 O3 #26 0.000 S1 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.31871
Bond Stretching 2.42572
Angle Bending 13.31079
Out-of-Plane Bending 0.80083
Stretch-Bend -0.07507
Bond Torsion
Rotatable Bonds 3.17103
Ring Bonds 0.54142
Total Torsion 3.71245
Nonbonded
vdW Repulsion 45.45046
vdW Attraction -25.69935
Net vdW 19.75111
Electrostatic 6.39288
RMS gradient = 1.64E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
H1 #1 C2 #14 5 64 0 1.079 1.080 -0.001 0.001 5.506
H2 #2 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H3 #3 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H4 #4 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H5 #5 C6 #19 5 37 0 1.087 1.084 0.003 0.003 5.306
H6 #6 C7 #20 5 37 0 1.085 1.084 0.001 0.001 5.306
H7 #7 C9 #22 5 37 0 1.085 1.084 0.001 0.000 5.306
H8 #8 C10 #23 5 37 0 1.086 1.084 0.002 0.001 5.306
H9 #9 N3 #24 28 40 0 1.015 1.018 -0.003 0.006 6.576
H10 #10 N3 #24 28 40 0 1.014 1.018 -0.004 0.007 6.576
O1 #11 N1 #12 59 65 0 1.381 1.388 -0.007 0.018 4.756
O1 #11 C3 #15 59 63 0 1.358 1.360 -0.002 0.002 5.787
N1 #12 C1 #13 65 64 0 1.338 1.335 0.003 0.006 8.258
C1 #13 C2 #14 64 64 0 1.416 1.418 -0.002 0.001 4.313
C1 #13 N2 #17 64 62 0 1.375 1.364 0.011 0.057 6.273
C2 #14 C3 #15 64 63 0 1.371 1.377 -0.006 0.017 7.118
C3 #15 C4 #16 63 1 0 1.470 1.471 -0.001 0.001 4.481
N2 #17 S1 #27 62 18 0 1.593 1.570 0.023 0.199 5.510
C5 #18 C6 #19 37 37 0 1.393 1.374 0.019 0.143 5.573
C5 #18 C10 #23 37 37 0 1.395 1.374 0.021 0.176 5.573
C5 #18 S1 #27 37 18 0 1.817 1.770 0.047 0.472 3.281
C6 #19 C7 #20 37 37 0 1.397 1.374 0.023 0.207 5.573
C7 #20 C8 #21 37 37 0 1.400 1.374 0.026 0.253 5.573
C8 #21 C9 #22 37 37 0 1.400 1.374 0.026 0.254 5.573
C8 #21 N3 #24 37 40 0 1.405 1.398 0.007 0.024 6.168
C9 #22 C10 #23 37 37 0 1.397 1.374 0.023 0.205 5.573
O2 #25 S1 #27 32 18 0 1.467 1.450 0.017 0.226 10.748
O3 #26 S1 #27 32 18 0 1.464 1.450 0.014 0.146 10.748
TOTAL BOND STRAIN ENERGY = 2.4257
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #11 C3 65 59 63 0 109.376 107.755 1.621 0.100 1.750
O1 N1 #12 C1 59 65 64 0 106.333 103.452 2.881 0.319 1.788
N1 C1 #13 C2 65 64 64 0 110.502 113.570 -3.068 0.193 0.916
N1 C1 #13 N2 65 64 62 0 126.352 121.703 4.649 0.492 1.073
C2 C1 #13 N2 64 64 62 0 123.144 126.560 -3.416 0.232 0.885
H1 C2 #14 C1 5 64 64 0 127.781 127.405 0.376 0.002 0.546
H1 C2 #14 C3 5 64 63 0 127.497 126.170 1.327 0.019 0.501
C1 C2 #14 C3 64 64 63 0 104.722 108.239 -3.517 0.241 0.866
O1 C3 #15 C2 59 63 64 0 109.067 110.108 -1.041 0.025 1.035
O1 C3 #15 C4 59 63 1 0 116.446 115.253 1.193 0.036 1.175
C2 C3 #15 C4 64 63 1 0 134.488 131.378 3.110 0.153 0.737
H2 C4 #16 H3 5 1 5 0 108.369 108.836 -0.467 0.002 0.516
H2 C4 #16 H4 5 1 5 0 108.062 108.836 -0.774 0.007 0.516
H2 C4 #16 C3 5 1 63 0 110.579 110.467 0.112 0.000 0.621
H3 C4 #16 H4 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H3 C4 #16 C3 5 1 63 0 110.579 110.467 0.112 0.000 0.621
H4 C4 #16 C3 5 1 63 0 111.084 110.467 0.617 0.005 0.621
C1 N2 #17 S1 64 62 18 0 121.517 110.366 11.151 3.310 1.317
C6 C5 #18 C10 37 37 37 0 120.730 119.977 0.753 0.008 0.669
C6 C5 #18 S1 37 37 18 0 120.269 113.991 6.278 0.850 1.029
C10 C5 #18 S1 37 37 18 0 118.971 113.991 4.980 0.540 1.029
H5 C6 #19 C5 5 37 37 0 119.877 120.571 -0.694 0.006 0.563
H5 C6 #19 C7 5 37 37 0 120.726 120.571 0.155 0.000 0.563
C5 C6 #19 C7 37 37 37 0 119.378 119.977 -0.599 0.005 0.669
H6 C7 #20 C6 5 37 37 0 118.612 120.571 -1.959 0.048 0.563
H6 C7 #20 C8 5 37 37 0 120.708 120.571 0.137 0.000 0.563
C6 C7 #20 C8 37 37 37 0 120.679 119.977 0.702 0.007 0.669
C7 C8 #21 C9 37 37 37 0 118.983 119.977 -0.994 0.015 0.669
C7 C8 #21 N3 37 37 40 0 120.169 121.633 -1.464 0.050 1.045
C9 C8 #21 N3 37 37 40 0 120.116 121.633 -1.517 0.053 1.045
H7 C9 #22 C8 5 37 37 0 120.533 120.571 -0.038 0.000 0.563
H7 C9 #22 C10 5 37 37 0 118.850 120.571 -1.721 0.037 0.563
C8 C9 #22 C10 37 37 37 0 120.614 119.977 0.637 0.006 0.669
H8 C10 #23 C5 5 37 37 0 119.888 120.571 -0.683 0.006 0.563
H8 C10 #23 C9 5 37 37 0 120.706 120.571 0.135 0.000 0.563
C5 C10 #23 C9 37 37 37 0 119.405 119.977 -0.572 0.005 0.669
H9 N3 #24 H10 28 40 28 0 112.645 109.160 3.485 0.146 0.560
H9 N3 #24 C8 28 40 37 0 112.268 110.288 1.980 0.056 0.662
H10 N3 #24 C8 28 40 37 0 112.432 110.288 2.144 0.066 0.662
N2 S1 #27 C5 62 18 37 0 108.127 110.665 -2.538 0.169 1.178
N2 S1 #27 O2 62 18 32 0 112.807 121.426 -8.619 2.289 1.326
N2 S1 #27 O3 62 18 32 0 116.910 121.426 -4.516 0.611 1.326
C5 S1 #27 O2 37 18 32 0 100.830 105.280 -4.450 0.670 1.497
C5 S1 #27 O3 37 18 32 0 103.500 105.280 -1.780 0.105 1.497
O2 S1 #27 O3 32 18 32 0 112.767 120.924 -8.157 2.419 1.569
TOTAL ANGLE STRAIN ENERGY = 13.3108
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #11 C3 65 59 63 0 109.376 1.621 -0.007 -0.026 0.874
C3 O1 #11 N1 63 59 65 0 109.376 1.621 -0.002 -0.007 0.723
O1 N1 #12 C1 59 65 64 0 106.333 2.881 -0.007 -0.061 1.177
C1 N1 #12 O1 64 65 59 0 106.333 2.881 0.003 0.014 0.594
N1 C1 #13 C2 65 64 64 0 110.502 -3.068 0.003 -0.010 0.403
C2 C1 #13 N1 64 64 65 0 110.502 -3.068 -0.002 0.001 0.079
N1 C1 #13 N2 65 64 62 0 126.352 4.649 0.003 0.011 0.300
N2 C1 #13 N1 62 64 65 0 126.352 4.649 0.011 0.040 0.300
C2 C1 #13 N2 64 64 62 0 123.144 -3.416 -0.002 0.004 0.300
N2 C1 #13 C2 62 64 64 0 123.144 -3.416 0.011 -0.029 0.300
H1 C2 #14 C1 5 64 64 0 127.781 0.376 -0.001 0.000 0.085
C1 C2 #14 H1 64 64 5 0 127.781 0.376 -0.002 -0.001 0.369
H1 C2 #14 C3 5 64 63 0 127.497 1.327 -0.001 0.000 0.086
C3 C2 #14 H1 63 64 5 0 127.497 1.327 -0.006 -0.007 0.345
C1 C2 #14 C3 64 64 63 0 104.722 -3.517 -0.002 0.000 0.030
C3 C2 #14 C1 63 64 64 0 104.722 -3.517 -0.006 0.011 0.206
O1 C3 #15 C2 59 63 64 0 109.067 -1.041 -0.002 0.005 0.852
C2 C3 #15 O1 64 63 59 0 109.067 -1.041 -0.006 0.005 0.332
O1 C3 #15 C4 59 63 1 0 116.446 1.193 -0.002 -0.002 0.300
C4 C3 #15 O1 1 63 59 0 116.446 1.193 -0.001 -0.001 0.300
C2 C3 #15 C4 64 63 1 0 134.488 3.110 -0.006 -0.014 0.300
C4 C3 #15 C2 1 63 64 0 134.488 3.110 -0.001 -0.003 0.300
H2 C4 #16 H3 5 1 5 0 108.369 -0.467 0.001 0.000 0.115
H3 C4 #16 H2 5 1 5 0 108.369 -0.467 0.001 0.000 0.115
H2 C4 #16 H4 5 1 5 0 108.062 -0.774 0.001 0.000 0.115
H4 C4 #16 H2 5 1 5 0 108.062 -0.774 0.001 0.000 0.115
H2 C4 #16 C3 5 1 63 0 110.579 0.112 0.001 0.000 0.100
C3 C4 #16 H2 63 1 5 0 110.579 0.112 -0.001 0.000 0.300
H3 C4 #16 H4 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H4 C4 #16 H3 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H3 C4 #16 C3 5 1 63 0 110.579 0.112 0.001 0.000 0.100
C3 C4 #16 H3 63 1 5 0 110.579 0.112 -0.001 0.000 0.300
H4 C4 #16 C3 5 1 63 0 111.084 0.617 0.001 0.000 0.100
C3 C4 #16 H4 63 1 5 0 111.084 0.617 -0.001 -0.001 0.300
C1 N2 #17 S1 64 62 18 0 121.517 11.151 0.011 0.096 0.300
S1 N2 #17 C1 18 62 64 0 121.517 11.151 0.023 0.321 0.500
C6 C5 #18 C10 37 37 37 0 120.730 0.753 0.019 -0.015 -0.411
C10 C5 #18 C6 37 37 37 0 120.730 0.753 0.021 -0.017 -0.411
C6 C5 #18 S1 37 37 18 0 120.269 6.278 0.019 0.091 0.300
S1 C5 #18 C6 18 37 37 0 120.269 6.278 0.047 0.369 0.500
C10 C5 #18 S1 37 37 18 0 118.971 4.980 0.021 0.080 0.300
S1 C5 #18 C10 18 37 37 0 118.971 4.980 0.047 0.293 0.500
H5 C6 #19 C5 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279
C5 C6 #19 H5 37 37 5 0 119.877 -0.694 0.019 -0.008 0.250
H5 C6 #19 C7 5 37 37 0 120.726 0.155 0.003 0.000 0.279
C7 C6 #19 H5 37 37 5 0 120.726 0.155 0.023 0.002 0.250
C5 C6 #19 C7 37 37 37 0 119.378 -0.599 0.019 0.012 -0.411
C7 C6 #19 C5 37 37 37 0 119.378 -0.599 0.023 0.014 -0.411
H6 C7 #20 C6 5 37 37 0 118.612 -1.959 0.001 -0.002 0.279
C6 C7 #20 H6 37 37 5 0 118.612 -1.959 0.023 -0.029 0.250
H6 C7 #20 C8 5 37 37 0 120.708 0.137 0.001 0.000 0.279
C8 C7 #20 H6 37 37 5 0 120.708 0.137 0.026 0.002 0.250
C6 C7 #20 C8 37 37 37 0 120.679 0.702 0.023 -0.017 -0.411
C8 C7 #20 C6 37 37 37 0 120.679 0.702 0.026 -0.019 -0.411
C7 C8 #21 C9 37 37 37 0 118.983 -0.994 0.026 0.026 -0.411
C9 C8 #21 C7 37 37 37 0 118.983 -0.994 0.026 0.026 -0.411
C7 C8 #21 N3 37 37 40 0 120.169 -1.464 0.026 -0.041 0.429
N3 C8 #21 C7 40 37 37 0 120.169 -1.464 0.007 -0.024 0.901
C9 C8 #21 N3 37 37 40 0 120.116 -1.517 0.026 -0.042 0.429
N3 C8 #21 C9 40 37 37 0 120.116 -1.517 0.007 -0.025 0.901
H7 C9 #22 C8 5 37 37 0 120.533 -0.038 0.001 0.000 0.279
C8 C9 #22 H7 37 37 5 0 120.533 -0.038 0.026 -0.001 0.250
H7 C9 #22 C10 5 37 37 0 118.850 -1.721 0.001 -0.001 0.279
C10 C9 #22 H7 37 37 5 0 118.850 -1.721 0.023 -0.025 0.250
C8 C9 #22 C10 37 37 37 0 120.614 0.637 0.026 -0.017 -0.411
C10 C9 #22 C8 37 37 37 0 120.614 0.637 0.023 -0.015 -0.411
H8 C10 #23 C5 5 37 37 0 119.888 -0.683 0.002 -0.001 0.279
C5 C10 #23 H8 37 37 5 0 119.888 -0.683 0.021 -0.009 0.250
H8 C10 #23 C9 5 37 37 0 120.706 0.135 0.002 0.000 0.279
C9 C10 #23 H8 37 37 5 0 120.706 0.135 0.023 0.002 0.250
C5 C10 #23 C9 37 37 37 0 119.405 -0.572 0.021 0.013 -0.411
C9 C10 #23 C5 37 37 37 0 119.405 -0.572 0.023 0.014 -0.411
H9 N3 #24 H10 28 40 28 0 112.645 3.485 -0.003 -0.003 0.094
H10 N3 #24 H9 28 40 28 0 112.645 3.485 -0.004 -0.003 0.094
H9 N3 #24 C8 28 40 37 0 112.268 1.980 -0.003 -0.003 0.186
C8 N3 #24 H9 37 40 28 0 112.268 1.980 0.007 0.016 0.423
H10 N3 #24 C8 28 40 37 0 112.432 2.144 -0.004 -0.004 0.186
C8 N3 #24 H10 37 40 28 0 112.432 2.144 0.007 0.017 0.423
N2 S1 #27 C5 62 18 37 0 108.127 -2.538 0.023 -0.044 0.300
C5 S1 #27 N2 37 18 62 0 108.127 -2.538 0.047 -0.090 0.300
N2 S1 #27 O2 62 18 32 0 112.807 -8.619 0.023 -0.149 0.300
O2 S1 #27 N2 32 18 62 0 112.807 -8.619 0.017 -0.113 0.300
N2 S1 #27 O3 62 18 32 0 116.910 -4.516 0.023 -0.078 0.300
O3 S1 #27 N2 32 18 62 0 116.910 -4.516 0.014 -0.047 0.300
C5 S1 #27 O2 37 18 32 0 100.830 -4.450 0.047 -0.157 0.300
O2 S1 #27 C5 32 18 37 0 100.830 -4.450 0.017 -0.058 0.300
C5 S1 #27 O3 37 18 32 0 103.500 -1.780 0.047 -0.063 0.300
O3 S1 #27 C5 32 18 37 0 103.500 -1.780 0.014 -0.019 0.300
O2 S1 #27 O3 32 18 32 0 112.767 -8.157 0.017 -0.144 0.404
O3 S1 #27 O2 32 18 32 0 112.767 -8.157 0.014 -0.115 0.404
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0751
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 N2 #17 65 64 64 62 0.338 0.000 0.040
N1 C1 N2 C2 #14 65 64 62 64 -0.393 0.000 0.040
C2 C1 N2 N1 #12 64 64 62 65 0.378 0.000 0.040
H1 C2 C1 C3 #15 5 64 64 63 -0.111 0.000 0.006
H1 C2 C3 C1 #13 5 64 63 64 0.110 0.000 0.006
C1 C2 C3 H1 #1 64 64 63 5 -0.091 0.000 0.006
O1 C3 C2 C4 #16 59 63 64 1 0.000 0.000 0.050
O1 C3 C4 C2 #14 59 63 1 64 0.000 0.000 0.050
C2 C3 C4 O1 #11 64 63 1 59 0.000 0.000 0.050
C6 C5 C10 S1 #27 37 37 37 18 1.717 0.002 0.035
C6 C5 S1 C10 #23 37 37 18 37 -1.709 0.002 0.035
C10 C5 S1 C6 #19 37 37 18 37 1.687 0.002 0.035
H5 C6 C5 C7 #20 5 37 37 37 1.387 0.001 0.015
H5 C6 C7 C5 #18 5 37 37 37 -1.399 0.001 0.015
C5 C6 C7 H5 #5 37 37 37 5 1.380 0.001 0.015
H6 C7 C6 C8 #21 5 37 37 37 -0.326 0.000 0.015
H6 C7 C8 C6 #19 5 37 37 37 0.333 0.000 0.015
C6 C7 C8 H6 #6 37 37 37 5 -0.333 0.000 0.015
C7 C8 C9 N3 #24 37 37 37 40 8.457 0.072 0.046
C7 C8 N3 C9 #22 37 37 40 37 -8.557 0.074 0.046
C9 C8 N3 C7 #20 37 37 40 37 8.553 0.074 0.046
H7 C9 C8 C10 #23 5 37 37 37 -0.541 0.000 0.015
H7 C9 C10 C8 #21 5 37 37 37 0.532 0.000 0.015
C8 C9 C10 H7 #7 37 37 37 5 -0.542 0.000 0.015
H8 C10 C5 C9 #22 5 37 37 37 -0.185 0.000 0.015
H8 C10 C9 C5 #18 5 37 37 37 0.186 0.000 0.015
C5 C10 C9 H8 #8 37 37 37 5 -0.184 0.000 0.015
H9 N3 H10 C8 #21 28 40 28 37 46.705 0.191 0.004
H9 N3 C8 H10 #10 28 40 37 28 -46.540 0.190 0.004
H10 N3 C8 H9 #9 28 40 37 28 46.611 0.191 0.004
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8008
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
H1 C2 #14 C1 #13 N1 5 64 64 65 0 -179.999 0.000 0.000 7.000 0.000
H1 C2 #14 C1 #13 N2 5 64 64 62 0 -0.403 0.000 0.000 7.000 0.000
H1 C2 #14 C3 #15 O1 5 64 63 59 0 -179.975 0.000 0.000 7.000 0.000
H1 C2 #14 C3 #15 C4 5 64 63 1 0 0.004 0.000 0.000 7.000 0.000
H2 C4 #16 C3 #15 O1 5 1 63 59 0 -60.002 0.000 0.000 0.000 0.000
H2 C4 #16 C3 #15 C2 5 1 63 64 0 120.019 0.000 0.000 0.000 0.000
H3 C4 #16 C3 #15 O1 5 1 63 59 0 60.033 0.000 0.000 0.000 0.000
H3 C4 #16 C3 #15 C2 5 1 63 64 0 -119.945 0.000 0.000 0.000 0.000
H4 C4 #16 C3 #15 O1 5 1 63 59 0 -179.982 0.000 0.000 0.000 0.000
H4 C4 #16 C3 #15 C2 5 1 63 64 0 0.039 0.000 0.000 0.000 0.000
H5 C6 #19 C5 #18 C10 5 37 37 37 0 -178.510 0.005 0.000 7.000 0.000
H5 C6 #19 C5 #18 S1 5 37 37 18 0 3.478 0.026 0.000 7.000 0.000
H5 C6 #19 C7 #20 H6 5 37 37 5 0 0.904 0.002 0.000 7.000 0.000
H5 C6 #19 C7 #20 C8 5 37 37 37 0 -178.716 0.004 0.000 7.000 0.000
H6 C7 #20 C6 #19 C5 5 37 37 37 0 -177.491 0.013 0.000 7.000 0.000
H6 C7 #20 C8 #21 C9 5 37 37 37 0 175.015 0.053 0.000 7.000 0.000
H6 C7 #20 C8 #21 N3 5 37 37 40 0 4.809 0.049 0.000 7.000 0.000
H7 C9 #22 C8 #21 C7 5 37 37 37 0 -175.491 0.043 0.000 7.000 0.000
H7 C9 #22 C8 #21 N3 5 37 37 40 0 -5.279 0.059 0.000 7.000 0.000
H7 C9 #22 C10 #23 H8 5 37 37 5 0 -1.598 0.005 0.000 7.000 0.000
H7 C9 #22 C10 #23 C5 5 37 37 37 0 178.188 0.007 0.000 7.000 0.000
H8 C10 #23 C5 #18 C6 5 37 37 37 0 179.663 0.000 0.000 7.000 0.000
H8 C10 #23 C5 #18 S1 5 37 37 18 0 -2.299 0.011 0.000 7.000 0.000
H8 C10 #23 C9 #22 C8 5 37 37 37 0 177.784 0.010 0.000 7.000 0.000
H9 N3 #24 C8 #21 C7 28 40 37 37 0 -30.158 2.994 0.715 2.628 3.355
H9 N3 #24 C8 #21 C9 28 40 37 37 0 159.747 1.195 0.715 2.628 3.355
H10 N3 #24 C8 #21 C7 28 40 37 37 0 -158.412 1.343 0.715 2.628 3.355
H10 N3 #24 C8 #21 C9 28 40 37 37 0 31.493 2.926 0.715 2.628 3.355
O1 N1 #12 C1 #13 C2 59 65 64 64 0 -0.095 0.000 0.000 7.000 0.000
O1 N1 #12 C1 #13 N2 59 65 64 62 0 -179.675 0.000 0.000 7.000 0.000
O1 C3 #15 C2 #14 C1 59 63 64 64 0 -0.090 0.000 0.000 7.000 0.000
N1 O1 #11 C3 #15 C2 65 59 63 64 0 0.036 0.000 0.000 7.000 0.000
N1 O1 #11 C3 #15 C4 65 59 63 1 0 -179.948 0.000 0.000 7.000 0.000
N1 C1 #13 C2 #14 C3 65 64 64 63 0 0.116 0.000 0.000 7.000 0.000
N1 C1 #13 N2 #17 S1 65 64 62 18 0 -1.994 0.004 0.000 3.600 0.000
C1 N1 #12 O1 #11 C3 64 65 59 63 0 0.037 0.000 0.000 7.000 0.000
C1 C2 #14 C3 #15 C4 64 64 63 1 0 179.890 0.000 0.000 7.000 0.000
C1 N2 #17 S1 #27 C5 64 62 18 37 0 63.543 0.004 0.000 0.000 0.500
C1 N2 #17 S1 #27 O2 64 62 18 32 0 174.161 0.012 0.000 0.000 0.500
C1 N2 #17 S1 #27 O3 64 62 18 32 0 -52.664 0.018 0.000 0.000 0.500
C2 C1 #13 N2 #17 S1 64 64 62 18 0 178.475 0.003 0.000 3.600 0.000
C3 C2 #14 C1 #13 N2 63 64 64 62 0 179.712 0.000 0.000 7.000 0.000
N2 S1 #27 C5 #18 C6 62 18 37 37 0 -103.676 -1.381 0.000 -1.200 -0.300
N2 S1 #27 C5 #18 C10 62 18 37 37 0 78.277 -1.214 0.000 -1.200 -0.300
C5 C6 #19 C7 #20 C8 37 37 37 37 0 2.889 0.018 0.000 7.000 0.000
C5 C10 #23 C9 #22 C8 37 37 37 37 0 -2.430 0.013 0.000 7.000 0.000
C6 C5 #18 C10 #23 C9 37 37 37 37 0 -0.125 0.000 0.000 7.000 0.000
C6 C5 #18 S1 #27 O2 37 37 18 32 0 137.775 -0.945 -0.173 -0.965 -0.610
C6 C5 #18 S1 #27 O3 37 37 18 32 0 20.959 -0.735 -0.173 -0.965 -0.610
C6 C7 #20 C8 #21 C9 37 37 37 37 0 -5.372 0.061 0.000 7.000 0.000
C6 C7 #20 C8 #21 N3 37 37 37 40 0 -175.578 0.042 0.000 7.000 0.000
C7 C6 #19 C5 #18 C10 37 37 37 37 0 -0.102 0.000 0.000 7.000 0.000
C7 C6 #19 C5 #18 S1 37 37 37 18 0 -178.113 0.008 0.000 7.000 0.000
C7 C8 #21 C9 #22 C10 37 37 37 37 0 5.138 0.056 0.000 7.000 0.000
C9 C10 #23 C5 #18 S1 37 37 37 18 0 177.913 0.009 0.000 7.000 0.000
C10 C5 #18 S1 #27 O2 37 37 18 32 0 -40.271 -0.704 -0.173 -0.965 -0.610
C10 C5 #18 S1 #27 O3 37 37 18 32 0 -157.087 -0.347 -0.173 -0.965 -0.610
C10 C9 #22 C8 #21 N3 37 37 37 40 0 175.350 0.046 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.7125
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.315 19.751 45.450 -25.699 6.393 3.171
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H4 #4 H1 #1 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022
H6 #6 H5 #5 2.472 0.058 0.201 -0.142 2.222 2.970 0.022
H8 #8 H7 #7 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H9 #9 H6 #6 2.416 0.017 0.126 -0.108 8.080 2.792 0.021
H10 #10 H7 #7 2.422 0.015 0.122 -0.107 8.060 2.792 0.021
O1 #11 H1 #1 3.269 -0.036 0.038 -0.074 -0.215 3.280 0.036
O1 #11 H2 #2 2.707 0.119 0.370 -0.252 0.000 3.280 0.036
O1 #11 H3 #3 2.707 0.118 0.370 -0.252 0.000 3.280 0.036
O1 #11 H4 #4 3.331 -0.036 0.030 -0.065 0.000 3.280 0.036
N1 #12 H1 #1 3.304 -0.021 0.077 -0.097 -4.563 3.563 0.030
N1 #12 H5 #5 2.923 0.110 0.325 -0.215 -6.864 3.563 0.030
C1 #13 H5 #5 3.722 -0.024 0.031 -0.056 -0.227 3.793 0.025
C2 #14 H2 #2 3.307 0.014 0.134 -0.120 0.000 3.793 0.025
C2 #14 H3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025
C2 #14 H4 #4 2.824 0.420 0.751 -0.331 0.000 3.793 0.025
C4 #16 H1 #1 3.064 0.042 0.202 -0.160 2.160 3.599 0.028
C4 #16 N1 #12 3.600 -0.042 0.200 -0.241 -5.032 3.914 0.070
C4 #16 C1 #13 3.670 -0.018 0.245 -0.263 -0.207 4.075 0.067
N2 #17 H1 #1 2.845 0.363 0.681 -0.318 -3.021 3.763 0.026
N2 #17 H5 #5 3.793 -0.026 0.023 -0.049 -3.034 3.763 0.026
N2 #17 H8 #8 3.372 -0.004 0.102 -0.106 -3.407 3.763 0.026
N2 #17 O1 #11 3.518 -0.022 0.224 -0.247 0.312 3.889 0.064
N2 #17 C3 #15 3.532 0.124 0.538 -0.414 0.651 4.174 0.070
C5 #18 H6 #6 3.384 -0.002 0.101 -0.103 -0.098 3.793 0.025
C5 #18 H7 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
C5 #18 N1 #12 3.257 0.377 0.940 -0.563 0.370 4.055 0.068
C5 #18 C1 #13 3.291 0.552 1.204 -0.653 0.012 4.193 0.068
C5 #18 C2 #14 4.595 -0.054 0.021 -0.074 0.097 4.193 0.068
C6 #19 H7 #7 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
C6 #19 H8 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
C6 #19 O1 #11 4.391 -0.044 0.014 -0.057 0.214 3.916 0.061
C6 #19 N1 #12 3.252 0.387 0.956 -0.569 6.180 4.055 0.068
C6 #19 C1 #13 3.811 -0.029 0.224 -0.253 0.222 4.193 0.068
C6 #19 N2 #17 3.700 0.005 0.312 -0.306 2.332 4.174 0.070
C7 #20 H7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C7 #20 H8 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C7 #20 H9 #9 2.569 0.449 0.836 -0.387 -5.707 3.403 0.031
C7 #20 H10 #10 3.268 -0.029 0.052 -0.082 -4.503 3.403 0.031
C7 #20 N1 #12 4.291 -0.061 0.033 -0.094 4.701 4.055 0.068
C8 #21 H5 #5 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
C8 #21 H8 #8 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025
C8 #21 C5 #18 2.796 3.949 5.798 -1.849 -0.079 4.193 0.068
C9 #22 H5 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
C9 #22 H6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
C9 #22 H9 #9 3.270 -0.029 0.052 -0.081 -4.501 3.403 0.031
C9 #22 H10 #10 2.575 0.433 0.814 -0.381 -5.692 3.403 0.031
C9 #22 N2 #17 4.734 -0.048 0.013 -0.061 2.437 4.174 0.070
C9 #22 C6 #19 2.793 3.980 5.838 -1.858 1.971 4.193 0.068
C10 #23 H5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
C10 #23 H6 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
C10 #23 N1 #12 4.295 -0.061 0.032 -0.093 4.697 4.055 0.068
C10 #23 C1 #13 4.108 -0.067 0.088 -0.155 0.206 4.193 0.068
C10 #23 N2 #17 3.459 0.210 0.684 -0.474 2.493 4.174 0.070
C10 #23 C7 #20 2.792 4.002 5.866 -1.865 1.972 4.193 0.068
N3 #24 H6 #6 2.677 0.453 0.832 -0.379 -12.331 3.563 0.030
N3 #24 H7 #7 2.673 0.462 0.844 -0.382 -12.348 3.563 0.030
N3 #24 C5 #18 4.197 -0.065 0.044 -0.108 0.633 4.055 0.068
N3 #24 C6 #19 3.712 -0.036 0.206 -0.242 8.938 4.055 0.068
N3 #24 C10 #23 3.711 -0.036 0.206 -0.242 8.940 4.055 0.068
O2 #25 H8 #8 2.630 0.303 0.646 -0.343 -12.082 3.368 0.034
O2 #25 C1 #13 3.829 -0.062 0.097 -0.159 0.718 3.955 0.064
O2 #25 C6 #19 3.729 -0.054 0.135 -0.189 6.426 3.955 0.064
O2 #25 C9 #22 4.260 -0.054 0.025 -0.079 7.511 3.955 0.064
O2 #25 C10 #23 2.924 1.208 2.118 -0.910 8.166 3.955 0.064
O3 #26 H5 #5 2.525 0.539 0.985 -0.445 -12.574 3.368 0.034
O3 #26 N1 #12 3.144 0.183 0.650 -0.467 27.685 3.767 0.072
O3 #26 C1 #13 3.173 0.364 0.901 -0.538 0.864 3.955 0.064
O3 #26 C2 #14 4.523 -0.042 0.011 -0.053 7.079 3.955 0.064
O3 #26 C6 #19 2.909 1.288 2.228 -0.940 8.208 3.955 0.064
O3 #26 C7 #20 4.286 -0.053 0.023 -0.076 7.468 3.955 0.064
O3 #26 C10 #23 3.841 -0.062 0.093 -0.156 6.241 3.955 0.064
S1 #27 H5 #5 2.919 0.313 0.769 -0.456 10.683 3.643 0.054
S1 #27 H8 #8 2.890 0.371 0.857 -0.487 10.788 3.643 0.054
S1 #27 O1 #11 4.364 -0.082 0.020 -0.102 -1.220 3.784 0.130
S1 #27 N1 #12 3.015 1.674 3.256 -1.582 -28.271 3.945 0.138
S1 #27 C2 #14 3.920 -0.122 0.236 -0.358 -7.990 4.100 0.133
S1 #27 C3 #15 4.775 -0.080 0.018 -0.098 -2.337 4.100 0.133
S1 #27 C7 #20 4.090 -0.133 0.138 -0.271 -7.661 4.100 0.133
S1 #27 C8 #21 4.611 -0.095 0.029 -0.123 6.049 4.100 0.133
S1 #27 C9 #22 4.080 -0.133 0.142 -0.276 -7.681 4.100 0.133
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COLZUY
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 7
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 10
PI PAIR ON SP2-N 15
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 C1 #2 1 C2 #3 1 N1 #4 8
C3 #5 1 C4 #6 1 N2 #7 8 C5 #8 1
C6 #9 1 N2B #10 8 C4B #11 1 P1B #12 26
C5B #13 1 C3B #14 1 N1B #15 8 C6B #16 1
C1B #17 1 C2B #18 1 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5
H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P C1 #2 CR C2 #3 CR N1 #4 NR
C3 #5 CR C4 #6 CR N2 #7 NR C5 #8 CR
C6 #9 CR N2B #10 NR C4B #11 CR P1B #12 P
C5B #13 CR C3B #14 CR N1B #15 NR C6B #16 CR
C1B #17 CR C2B #18 CR H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC
H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.055 C1 #2 0.000 C2 #3 0.270 N1 #4 -0.651
C3 #5 0.270 C4 #6 0.270 N2 #7 -0.651 C5 #8 0.270
C6 #9 0.167 N2B #10 -0.651 C4B #11 0.270 P1B #12 0.055
C5B #13 0.270 C3B #14 0.270 N1B #15 -0.651 C6B #16 0.167
C1B #17 0.000 C2B #18 0.270 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000
C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 C5 #8 0.000
C6 #9 0.000 N2B #10 0.000 C4B #11 0.000 P1B #12 0.000
C5B #13 0.000 C3B #14 0.000 N1B #15 0.000 C6B #16 0.000
C1B #17 0.000 C2B #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.67995
Bond Stretching 3.45059
Angle Bending 31.74899
Out-of-Plane Bending 0.00000
Stretch-Bend 0.42436
Bond Torsion
Rotatable Bonds 0.17843
Ring Bonds -17.03318
Total Torsion -16.85475
Nonbonded
vdW Repulsion 96.70803
vdW Attraction -62.78928
Net vdW 33.91876
Electrostatic -9.00800
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #4 26 8 0 1.678 1.699 -0.021 0.134 4.027
P1 #1 N2 #7 26 8 0 1.693 1.699 -0.006 0.010 4.027
P1 #1 C6 #9 26 1 0 1.830 1.830 0.000 0.000 2.790
C1 #2 C2 #3 1 1 0 1.534 1.508 0.026 0.202 4.258
C1 #2 C5 #8 1 1 0 1.533 1.508 0.025 0.186 4.258
C1 #2 H1 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C1 #2 H2 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 N1 #4 1 8 0 1.455 1.451 0.004 0.005 5.084
C2 #3 H3 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #3 H4 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #4 C3 #5 8 1 0 1.461 1.451 0.010 0.033 5.084
C3 #5 C4 #6 1 1 0 1.560 1.508 0.052 0.746 4.258
C3 #5 H5 #23 1 5 0 1.099 1.093 0.006 0.012 4.766
C3 #5 H6 #24 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #6 N2B #10 1 8 0 1.478 1.451 0.027 0.247 5.084
C4 #6 H7 #25 1 5 0 1.099 1.093 0.006 0.011 4.766
C4 #6 H8 #26 1 5 0 1.099 1.093 0.006 0.014 4.766
N2 #7 C5 #8 8 1 0 1.467 1.451 0.016 0.086 5.084
N2 #7 C4B #11 8 1 0 1.478 1.451 0.027 0.246 5.084
C5 #8 H9 #27 1 5 0 1.098 1.093 0.005 0.009 4.766
C5 #8 H10 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #9 H11 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #9 H12 #30 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #9 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
N2B #10 P1B #12 8 26 0 1.693 1.699 -0.006 0.010 4.027
N2B #10 C5B #13 8 1 0 1.467 1.451 0.016 0.086 5.084
C4B #11 C3B #14 1 1 0 1.560 1.508 0.052 0.746 4.258
C4B #11 H14 #32 1 5 0 1.099 1.093 0.006 0.011 4.766
C4B #11 H15 #33 1 5 0 1.099 1.093 0.006 0.014 4.766
P1B #12 N1B #15 26 8 0 1.678 1.699 -0.021 0.134 4.027
P1B #12 C6B #16 26 1 0 1.830 1.830 0.000 0.000 2.790
C5B #13 C1B #17 1 1 0 1.533 1.508 0.025 0.186 4.258
C5B #13 H16 #34 1 5 0 1.098 1.093 0.005 0.009 4.766
C5B #13 H17 #35 1 5 0 1.098 1.093 0.005 0.008 4.766
C3B #14 N1B #15 1 8 0 1.461 1.451 0.010 0.033 5.084
C3B #14 H18 #36 1 5 0 1.099 1.093 0.006 0.012 4.766
C3B #14 H19 #37 1 5 0 1.098 1.093 0.005 0.007 4.766
N1B #15 C2B #18 8 1 0 1.455 1.451 0.004 0.005 5.084
C6B #16 H20 #38 1 5 0 1.093 1.093 0.000 0.000 4.766
C6B #16 H21 #39 1 5 0 1.095 1.093 0.002 0.001 4.766
C6B #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766
C1B #17 C2B #18 1 1 0 1.534 1.508 0.026 0.202 4.258
C1B #17 H23 #41 1 5 0 1.097 1.093 0.004 0.005 4.766
C1B #17 H24 #42 1 5 0 1.093 1.093 0.000 0.000 4.766
C2B #18 H25 #43 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #18 H26 #44 1 5 0 1.097 1.093 0.004 0.006 4.766
TOTAL BOND STRAIN ENERGY = 3.4506
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 N2 8 26 8 0 102.816 105.662 -2.846 0.215 1.189
N1 P1 #1 C6 8 26 1 0 102.166 96.331 5.835 0.904 1.263
N2 P1 #1 C6 8 26 1 0 101.984 96.331 5.653 0.850 1.263
C2 C1 #2 C5 1 1 1 0 113.510 109.608 3.902 0.276 0.851
C2 C1 #2 H1 1 1 5 0 108.672 110.549 -1.877 0.050 0.636
C2 C1 #2 H2 1 1 5 0 109.854 110.549 -0.695 0.007 0.636
C5 C1 #2 H1 1 1 5 0 108.761 110.549 -1.788 0.045 0.636
C5 C1 #2 H2 1 1 5 0 109.949 110.549 -0.600 0.005 0.636
H1 C1 #2 H2 5 1 5 0 105.790 108.836 -3.046 0.107 0.516
C1 C2 #3 N1 1 1 8 0 112.143 108.290 3.853 0.246 0.777
C1 C2 #3 H3 1 1 5 0 107.262 110.549 -3.287 0.154 0.636
C1 C2 #3 H4 1 1 5 0 109.857 110.549 -0.692 0.007 0.636
N1 C2 #3 H3 8 1 5 0 111.548 110.297 1.251 0.022 0.653
N1 C2 #3 H4 8 1 5 0 110.346 110.297 0.049 0.000 0.653
H3 C2 #3 H4 5 1 5 0 105.427 108.836 -3.409 0.135 0.516
P1 N1 #4 C2 26 8 1 0 120.529 112.630 7.899 1.197 0.926
P1 N1 #4 C3 26 8 1 0 120.927 112.630 8.297 1.316 0.926
C2 N1 #4 C3 1 8 1 0 116.400 107.018 9.382 1.966 1.090
N1 C3 #5 C4 8 1 1 0 116.377 108.290 8.087 1.051 0.777
N1 C3 #5 H5 8 1 5 0 108.479 110.297 -1.818 0.048 0.653
N1 C3 #5 H6 8 1 5 0 111.502 110.297 1.205 0.021 0.653
C4 C3 #5 H5 1 1 5 0 107.904 110.549 -2.645 0.099 0.636
C4 C3 #5 H6 1 1 5 0 107.592 110.549 -2.957 0.124 0.636
H5 C3 #5 H6 5 1 5 0 104.253 108.836 -4.583 0.245 0.516
C3 C4 #6 N2B 1 1 8 0 120.714 108.290 12.424 2.401 0.777
C3 C4 #6 H7 1 1 5 0 108.847 110.549 -1.702 0.041 0.636
C3 C4 #6 H8 1 1 5 0 106.518 110.549 -4.031 0.233 0.636
N2B C4 #6 H7 8 1 5 0 109.014 110.297 -1.283 0.024 0.653
N2B C4 #6 H8 8 1 5 0 107.087 110.297 -3.210 0.151 0.653
H7 C4 #6 H8 5 1 5 0 103.242 108.836 -5.594 0.368 0.516
P1 N2 #7 C5 26 8 1 0 117.741 112.630 5.111 0.511 0.926
P1 N2 #7 C4B 26 8 1 0 116.997 112.630 4.367 0.375 0.926
C5 N2 #7 C4B 1 8 1 0 114.128 107.018 7.110 1.148 1.090
C1 C5 #8 N2 1 1 8 0 115.852 108.290 7.562 0.923 0.777
C1 C5 #8 H9 1 1 5 0 108.122 110.549 -2.427 0.083 0.636
C1 C5 #8 H10 1 1 5 0 108.911 110.549 -1.638 0.038 0.636
N2 C5 #8 H9 8 1 5 0 108.424 110.297 -1.873 0.051 0.653
N2 C5 #8 H10 8 1 5 0 110.684 110.297 0.387 0.002 0.653
H9 C5 #8 H10 5 1 5 0 104.173 108.836 -4.663 0.254 0.516
P1 C6 #9 H11 26 1 5 0 114.158 111.172 2.986 0.089 0.466
P1 C6 #9 H12 26 1 5 0 109.992 111.172 -1.180 0.014 0.466
P1 C6 #9 H13 26 1 5 0 110.006 111.172 -1.166 0.014 0.466
H11 C6 #9 H12 5 1 5 0 107.529 108.836 -1.307 0.019 0.516
H11 C6 #9 H13 5 1 5 0 107.538 108.836 -1.298 0.019 0.516
H12 C6 #9 H13 5 1 5 0 107.358 108.836 -1.478 0.025 0.516
C4 N2B #10 P1B 1 8 26 0 117.000 112.630 4.370 0.376 0.926
C4 N2B #10 C5B 1 8 1 0 114.125 107.018 7.107 1.147 1.090
P1B N2B #10 C5B 26 8 1 0 117.742 112.630 5.112 0.511 0.926
N2 C4B #11 C3B 8 1 1 0 120.716 108.290 12.426 2.402 0.777
N2 C4B #11 H14 8 1 5 0 109.016 110.297 -1.281 0.024 0.653
N2 C4B #11 H15 8 1 5 0 107.084 110.297 -3.213 0.151 0.653
C3B C4B #11 H14 1 1 5 0 108.849 110.549 -1.700 0.041 0.636
C3B C4B #11 H15 1 1 5 0 106.516 110.549 -4.033 0.233 0.636
H14 C4B #11 H15 5 1 5 0 103.241 108.836 -5.595 0.368 0.516
N2B P1B #12 N1B 8 26 8 0 102.815 105.662 -2.847 0.215 1.189
N2B P1B #12 C6B 8 26 1 0 101.984 96.331 5.653 0.850 1.263
N1B P1B #12 C6B 8 26 1 0 102.165 96.331 5.834 0.904 1.263
N2B C5B #13 C1B 8 1 1 0 115.853 108.290 7.563 0.923 0.777
N2B C5B #13 H16 8 1 5 0 108.423 110.297 -1.874 0.051 0.653
N2B C5B #13 H17 8 1 5 0 110.684 110.297 0.388 0.002 0.653
C1B C5B #13 H16 1 1 5 0 108.122 110.549 -2.427 0.084 0.636
C1B C5B #13 H17 1 1 5 0 108.910 110.549 -1.639 0.038 0.636
H16 C5B #13 H17 5 1 5 0 104.173 108.836 -4.663 0.254 0.516
C4B C3B #14 N1B 1 1 8 0 116.373 108.290 8.083 1.050 0.777
C4B C3B #14 H18 1 1 5 0 107.907 110.549 -2.642 0.099 0.636
C4B C3B #14 H19 1 1 5 0 107.594 110.549 -2.955 0.124 0.636
N1B C3B #14 H18 8 1 5 0 108.476 110.297 -1.821 0.048 0.653
N1B C3B #14 H19 8 1 5 0 111.502 110.297 1.205 0.021 0.653
H18 C3B #14 H19 5 1 5 0 104.256 108.836 -4.580 0.245 0.516
P1B N1B #15 C3B 26 8 1 0 120.927 112.630 8.297 1.317 0.926
P1B N1B #15 C2B 26 8 1 0 120.528 112.630 7.898 1.197 0.926
C3B N1B #15 C2B 1 8 1 0 116.400 107.018 9.382 1.965 1.090
P1B C6B #16 H20 26 1 5 0 114.160 111.172 2.988 0.089 0.466
P1B C6B #16 H21 26 1 5 0 110.007 111.172 -1.165 0.014 0.466
P1B C6B #16 H22 26 1 5 0 109.991 111.172 -1.181 0.014 0.466
H20 C6B #16 H21 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H20 C6B #16 H22 5 1 5 0 107.529 108.836 -1.307 0.020 0.516
H21 C6B #16 H22 5 1 5 0 107.358 108.836 -1.478 0.025 0.516
C5B C1B #17 C2B 1 1 1 0 113.507 109.608 3.899 0.276 0.851
C5B C1B #17 H23 1 1 5 0 108.759 110.549 -1.790 0.045 0.636
C5B C1B #17 H24 1 1 5 0 109.947 110.549 -0.602 0.005 0.636
C2B C1B #17 H23 1 1 5 0 108.674 110.549 -1.875 0.050 0.636
C2B C1B #17 H24 1 1 5 0 109.855 110.549 -0.694 0.007 0.636
H23 C1B #17 H24 5 1 5 0 105.795 108.836 -3.041 0.107 0.516
N1B C2B #18 C1B 8 1 1 0 112.145 108.290 3.855 0.246 0.777
N1B C2B #18 H25 8 1 5 0 111.549 110.297 1.252 0.022 0.653
N1B C2B #18 H26 8 1 5 0 110.350 110.297 0.053 0.000 0.653
C1B C2B #18 H25 1 1 5 0 107.260 110.549 -3.289 0.154 0.636
C1B C2B #18 H26 1 1 5 0 109.852 110.549 -0.697 0.007 0.636
H25 C2B #18 H26 5 1 5 0 105.428 108.836 -3.408 0.135 0.516
TOTAL ANGLE STRAIN ENERGY = 31.7490
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 N2 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300
N2 P1 #1 N1 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300
N1 P1 #1 C6 8 26 1 0 102.166 5.835 -0.021 -0.093 0.300
C6 P1 #1 N1 1 26 8 0 102.166 5.835 0.000 -0.002 0.300
N2 P1 #1 C6 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300
C6 P1 #1 N2 1 26 8 0 101.984 5.653 0.000 -0.002 0.300
C2 C1 #2 C5 1 1 1 0 113.510 3.902 0.026 0.053 0.206
C5 C1 #2 C2 1 1 1 0 113.510 3.902 0.025 0.051 0.206
C2 C1 #2 H1 1 1 5 0 108.672 -1.877 0.026 -0.028 0.227
H1 C1 #2 C2 5 1 1 0 108.672 -1.877 0.004 -0.001 0.070
C2 C1 #2 H2 1 1 5 0 109.854 -0.695 0.026 -0.010 0.227
H2 C1 #2 C2 5 1 1 0 109.854 -0.695 0.000 0.000 0.070
C5 C1 #2 H1 1 1 5 0 108.761 -1.788 0.025 -0.026 0.227
H1 C1 #2 C5 5 1 1 0 108.761 -1.788 0.004 -0.001 0.070
C5 C1 #2 H2 1 1 5 0 109.949 -0.600 0.025 -0.009 0.227
H2 C1 #2 C5 5 1 1 0 109.949 -0.600 0.000 0.000 0.070
H1 C1 #2 H2 5 1 5 0 105.790 -3.046 0.004 -0.004 0.115
H2 C1 #2 H1 5 1 5 0 105.790 -3.046 0.000 0.000 0.115
C1 C2 #3 N1 1 1 8 0 112.143 3.853 0.026 0.035 0.136
N1 C2 #3 C1 8 1 1 0 112.143 3.853 0.004 0.010 0.282
C1 C2 #3 H3 1 1 5 0 107.262 -3.287 0.026 -0.049 0.227
H3 C2 #3 C1 5 1 1 0 107.262 -3.287 0.003 -0.002 0.070
C1 C2 #3 H4 1 1 5 0 109.857 -0.692 0.026 -0.010 0.227
H4 C2 #3 C1 5 1 1 0 109.857 -0.692 0.004 -0.001 0.070
N1 C2 #3 H3 8 1 5 0 111.548 1.251 0.004 0.004 0.358
H3 C2 #3 N1 5 1 8 0 111.548 1.251 0.003 0.000 0.027
N1 C2 #3 H4 8 1 5 0 110.346 0.049 0.004 0.000 0.358
H4 C2 #3 N1 5 1 8 0 110.346 0.049 0.004 0.000 0.027
H3 C2 #3 H4 5 1 5 0 105.427 -3.409 0.003 -0.003 0.115
H4 C2 #3 H3 5 1 5 0 105.427 -3.409 0.004 -0.004 0.115
P1 N1 #4 C2 26 8 1 0 120.529 7.899 -0.021 -0.209 0.500
C2 N1 #4 P1 1 8 26 0 120.529 7.899 0.004 0.022 0.300
P1 N1 #4 C3 26 8 1 0 120.927 8.297 -0.021 -0.219 0.500
C3 N1 #4 P1 1 8 26 0 120.927 8.297 0.010 0.060 0.300
C2 N1 #4 C3 1 8 1 0 116.400 9.382 0.004 0.027 0.312
C3 N1 #4 C2 1 8 1 0 116.400 9.382 0.010 0.070 0.312
N1 C3 #5 C4 8 1 1 0 116.377 8.087 0.010 0.055 0.282
C4 C3 #5 N1 1 1 8 0 116.377 8.087 0.052 0.143 0.136
N1 C3 #5 H5 8 1 5 0 108.479 -1.818 0.010 -0.016 0.358
H5 C3 #5 N1 5 1 8 0 108.479 -1.818 0.006 -0.001 0.027
N1 C3 #5 H6 8 1 5 0 111.502 1.205 0.010 0.010 0.358
H6 C3 #5 N1 5 1 8 0 111.502 1.205 0.005 0.000 0.027
C4 C3 #5 H5 1 1 5 0 107.904 -2.645 0.052 -0.078 0.227
H5 C3 #5 C4 5 1 1 0 107.904 -2.645 0.006 -0.003 0.070
C4 C3 #5 H6 1 1 5 0 107.592 -2.957 0.052 -0.088 0.227
H6 C3 #5 C4 5 1 1 0 107.592 -2.957 0.005 -0.002 0.070
H5 C3 #5 H6 5 1 5 0 104.253 -4.583 0.006 -0.008 0.115
H6 C3 #5 H5 5 1 5 0 104.253 -4.583 0.005 -0.006 0.115
C3 C4 #6 N2B 1 1 8 0 120.714 12.424 0.052 0.220 0.136
N2B C4 #6 C3 8 1 1 0 120.714 12.424 0.027 0.235 0.282
C3 C4 #6 H7 1 1 5 0 108.847 -1.702 0.052 -0.050 0.227
H7 C4 #6 C3 5 1 1 0 108.847 -1.702 0.006 -0.002 0.070
C3 C4 #6 H8 1 1 5 0 106.518 -4.031 0.052 -0.119 0.227
H8 C4 #6 C3 5 1 1 0 106.518 -4.031 0.006 -0.005 0.070
N2B C4 #6 H7 8 1 5 0 109.014 -1.283 0.027 -0.031 0.358
H7 C4 #6 N2B 5 1 8 0 109.014 -1.283 0.006 -0.001 0.027
N2B C4 #6 H8 8 1 5 0 107.087 -3.210 0.027 -0.077 0.358
H8 C4 #6 N2B 5 1 8 0 107.087 -3.210 0.006 -0.001 0.027
H7 C4 #6 H8 5 1 5 0 103.242 -5.594 0.006 -0.009 0.115
H8 C4 #6 H7 5 1 5 0 103.242 -5.594 0.006 -0.010 0.115
P1 N2 #7 C5 26 8 1 0 117.741 5.111 -0.006 -0.037 0.500
C5 N2 #7 P1 1 8 26 0 117.741 5.111 0.016 0.060 0.300
P1 N2 #7 C4B 26 8 1 0 116.997 4.367 -0.006 -0.032 0.500
C4B N2 #7 P1 1 8 26 0 116.997 4.367 0.027 0.088 0.300
C5 N2 #7 C4B 1 8 1 0 114.128 7.110 0.016 0.087 0.312
C4B N2 #7 C5 1 8 1 0 114.128 7.110 0.027 0.148 0.312
C1 C5 #8 N2 1 1 8 0 115.852 7.562 0.025 0.065 0.136
N2 C5 #8 C1 8 1 1 0 115.852 7.562 0.016 0.083 0.282
C1 C5 #8 H9 1 1 5 0 108.122 -2.427 0.025 -0.035 0.227
H9 C5 #8 C1 5 1 1 0 108.122 -2.427 0.005 -0.002 0.070
C1 C5 #8 H10 1 1 5 0 108.911 -1.638 0.025 -0.024 0.227
H10 C5 #8 C1 5 1 1 0 108.911 -1.638 0.005 -0.001 0.070
N2 C5 #8 H9 8 1 5 0 108.424 -1.873 0.016 -0.026 0.358
H9 C5 #8 N2 5 1 8 0 108.424 -1.873 0.005 -0.001 0.027
N2 C5 #8 H10 8 1 5 0 110.684 0.387 0.016 0.005 0.358
H10 C5 #8 N2 5 1 8 0 110.684 0.387 0.005 0.000 0.027
H9 C5 #8 H10 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115
H10 C5 #8 H9 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115
P1 C6 #9 H11 26 1 5 0 114.158 2.986 0.000 -0.001 0.350
H11 C6 #9 P1 5 1 26 0 114.158 2.986 0.000 0.000 0.050
P1 C6 #9 H12 26 1 5 0 109.992 -1.180 0.000 0.000 0.350
H12 C6 #9 P1 5 1 26 0 109.992 -1.180 0.002 0.000 0.050
P1 C6 #9 H13 26 1 5 0 110.006 -1.166 0.000 0.000 0.350
H13 C6 #9 P1 5 1 26 0 110.006 -1.166 0.002 0.000 0.050
H11 C6 #9 H12 5 1 5 0 107.529 -1.307 0.000 0.000 0.115
H12 C6 #9 H11 5 1 5 0 107.529 -1.307 0.002 -0.001 0.115
H11 C6 #9 H13 5 1 5 0 107.538 -1.298 0.000 0.000 0.115
H13 C6 #9 H11 5 1 5 0 107.538 -1.298 0.002 -0.001 0.115
H12 C6 #9 H13 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
H13 C6 #9 H12 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
C4 N2B #10 P1B 1 8 26 0 117.000 4.370 0.027 0.088 0.300
P1B N2B #10 C4 26 8 1 0 117.000 4.370 -0.006 -0.032 0.500
C4 N2B #10 C5B 1 8 1 0 114.125 7.107 0.027 0.149 0.312
C5B N2B #10 C4 1 8 1 0 114.125 7.107 0.016 0.087 0.312
P1B N2B #10 C5B 26 8 1 0 117.742 5.112 -0.006 -0.037 0.500
C5B N2B #10 P1B 1 8 26 0 117.742 5.112 0.016 0.060 0.300
N2 C4B #11 C3B 8 1 1 0 120.716 12.426 0.027 0.234 0.282
C3B C4B #11 N2 1 1 8 0 120.716 12.426 0.052 0.220 0.136
N2 C4B #11 H14 8 1 5 0 109.016 -1.281 0.027 -0.031 0.358
H14 C4B #11 N2 5 1 8 0 109.016 -1.281 0.006 -0.001 0.027
N2 C4B #11 H15 8 1 5 0 107.084 -3.213 0.027 -0.077 0.358
H15 C4B #11 N2 5 1 8 0 107.084 -3.213 0.006 -0.001 0.027
C3B C4B #11 H14 1 1 5 0 108.849 -1.700 0.052 -0.050 0.227
H14 C4B #11 C3B 5 1 1 0 108.849 -1.700 0.006 -0.002 0.070
C3B C4B #11 H15 1 1 5 0 106.516 -4.033 0.052 -0.119 0.227
H15 C4B #11 C3B 5 1 1 0 106.516 -4.033 0.006 -0.005 0.070
H14 C4B #11 H15 5 1 5 0 103.241 -5.595 0.006 -0.009 0.115
H15 C4B #11 H14 5 1 5 0 103.241 -5.595 0.006 -0.010 0.115
N2B P1B #12 N1B 8 26 8 0 102.815 -2.847 -0.006 0.012 0.300
N1B P1B #12 N2B 8 26 8 0 102.815 -2.847 -0.021 0.045 0.300
N2B P1B #12 C6B 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300
C6B P1B #12 N2B 1 26 8 0 101.984 5.653 0.000 -0.002 0.300
N1B P1B #12 C6B 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300
C6B P1B #12 N1B 1 26 8 0 102.165 5.834 0.000 -0.002 0.300
N2B C5B #13 C1B 8 1 1 0 115.853 7.563 0.016 0.083 0.282
C1B C5B #13 N2B 1 1 8 0 115.853 7.563 0.025 0.065 0.136
N2B C5B #13 H16 8 1 5 0 108.423 -1.874 0.016 -0.026 0.358
H16 C5B #13 N2B 5 1 8 0 108.423 -1.874 0.005 -0.001 0.027
N2B C5B #13 H17 8 1 5 0 110.684 0.388 0.016 0.005 0.358
H17 C5B #13 N2B 5 1 8 0 110.684 0.388 0.005 0.000 0.027
C1B C5B #13 H16 1 1 5 0 108.122 -2.427 0.025 -0.035 0.227
H16 C5B #13 C1B 5 1 1 0 108.122 -2.427 0.005 -0.002 0.070
C1B C5B #13 H17 1 1 5 0 108.910 -1.639 0.025 -0.024 0.227
H17 C5B #13 C1B 5 1 1 0 108.910 -1.639 0.005 -0.001 0.070
H16 C5B #13 H17 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115
H17 C5B #13 H16 5 1 5 0 104.173 -4.663 0.005 -0.007 0.115
C4B C3B #14 N1B 1 1 8 0 116.373 8.083 0.052 0.143 0.136
N1B C3B #14 C4B 8 1 1 0 116.373 8.083 0.010 0.055 0.282
C4B C3B #14 H18 1 1 5 0 107.907 -2.642 0.052 -0.078 0.227
H18 C3B #14 C4B 5 1 1 0 107.907 -2.642 0.006 -0.003 0.070
C4B C3B #14 H19 1 1 5 0 107.594 -2.955 0.052 -0.088 0.227
H19 C3B #14 C4B 5 1 1 0 107.594 -2.955 0.005 -0.002 0.070
N1B C3B #14 H18 8 1 5 0 108.476 -1.821 0.010 -0.016 0.358
H18 C3B #14 N1B 5 1 8 0 108.476 -1.821 0.006 -0.001 0.027
N1B C3B #14 H19 8 1 5 0 111.502 1.205 0.010 0.010 0.358
H19 C3B #14 N1B 5 1 8 0 111.502 1.205 0.005 0.000 0.027
H18 C3B #14 H19 5 1 5 0 104.256 -4.580 0.006 -0.008 0.115
H19 C3B #14 H18 5 1 5 0 104.256 -4.580 0.005 -0.006 0.115
P1B N1B #15 C3B 26 8 1 0 120.927 8.297 -0.021 -0.219 0.500
C3B N1B #15 P1B 1 8 26 0 120.927 8.297 0.010 0.060 0.300
P1B N1B #15 C2B 26 8 1 0 120.528 7.898 -0.021 -0.209 0.500
C2B N1B #15 P1B 1 8 26 0 120.528 7.898 0.004 0.022 0.300
C3B N1B #15 C2B 1 8 1 0 116.400 9.382 0.010 0.070 0.312
C2B N1B #15 C3B 1 8 1 0 116.400 9.382 0.004 0.027 0.312
P1B C6B #16 H20 26 1 5 0 114.160 2.988 0.000 -0.001 0.350
H20 C6B #16 P1B 5 1 26 0 114.160 2.988 0.000 0.000 0.050
P1B C6B #16 H21 26 1 5 0 110.007 -1.165 0.000 0.000 0.350
H21 C6B #16 P1B 5 1 26 0 110.007 -1.165 0.002 0.000 0.050
P1B C6B #16 H22 26 1 5 0 109.991 -1.181 0.000 0.000 0.350
H22 C6B #16 P1B 5 1 26 0 109.991 -1.181 0.002 0.000 0.050
H20 C6B #16 H21 5 1 5 0 107.539 -1.297 0.000 0.000 0.115
H21 C6B #16 H20 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H20 C6B #16 H22 5 1 5 0 107.529 -1.307 0.000 0.000 0.115
H22 C6B #16 H20 5 1 5 0 107.529 -1.307 0.002 -0.001 0.115
H21 C6B #16 H22 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
H22 C6B #16 H21 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
C5B C1B #17 C2B 1 1 1 0 113.507 3.899 0.025 0.051 0.206
C2B C1B #17 C5B 1 1 1 0 113.507 3.899 0.026 0.053 0.206
C5B C1B #17 H23 1 1 5 0 108.759 -1.790 0.025 -0.026 0.227
H23 C1B #17 C5B 5 1 1 0 108.759 -1.790 0.004 -0.001 0.070
C5B C1B #17 H24 1 1 5 0 109.947 -0.602 0.025 -0.009 0.227
H24 C1B #17 C5B 5 1 1 0 109.947 -0.602 0.000 0.000 0.070
C2B C1B #17 H23 1 1 5 0 108.674 -1.875 0.026 -0.028 0.227
H23 C1B #17 C2B 5 1 1 0 108.674 -1.875 0.004 -0.001 0.070
C2B C1B #17 H24 1 1 5 0 109.855 -0.694 0.026 -0.010 0.227
H24 C1B #17 C2B 5 1 1 0 109.855 -0.694 0.000 0.000 0.070
H23 C1B #17 H24 5 1 5 0 105.795 -3.041 0.004 -0.003 0.115
H24 C1B #17 H23 5 1 5 0 105.795 -3.041 0.000 0.000 0.115
N1B C2B #18 C1B 8 1 1 0 112.145 3.855 0.004 0.010 0.282
C1B C2B #18 N1B 1 1 8 0 112.145 3.855 0.026 0.035 0.136
N1B C2B #18 H25 8 1 5 0 111.549 1.252 0.004 0.004 0.358
H25 C2B #18 N1B 5 1 8 0 111.549 1.252 0.003 0.000 0.027
N1B C2B #18 H26 8 1 5 0 110.350 0.053 0.004 0.000 0.358
H26 C2B #18 N1B 5 1 8 0 110.350 0.053 0.004 0.000 0.027
C1B C2B #18 H25 1 1 5 0 107.260 -3.289 0.026 -0.049 0.227
H25 C2B #18 C1B 5 1 1 0 107.260 -3.289 0.003 -0.002 0.070
C1B C2B #18 H26 1 1 5 0 109.852 -0.697 0.026 -0.010 0.227
H26 C2B #18 C1B 5 1 1 0 109.852 -0.697 0.004 -0.001 0.070
H25 C2B #18 H26 5 1 5 0 105.428 -3.408 0.003 -0.003 0.115
H26 C2B #18 H25 5 1 5 0 105.428 -3.408 0.004 -0.004 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4244
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 N2 C6 #9 8 26 8 1 70.405 0.000 0.000
N1 P1 C6 N2 #7 8 26 1 8 -70.005 0.000 0.000
N2 P1 C6 N1 #4 8 26 1 8 69.898 0.000 0.000
P1 N1 C2 C3 #5 26 8 1 1 -14.730 0.000 0.000
P1 N1 C3 C2 #3 26 8 1 1 14.793 0.000 0.000
C2 N1 C3 P1 #1 1 8 1 26 -14.154 0.000 0.000
P1 N2 C5 C4B #11 26 8 1 1 -33.404 0.000 0.000
P1 N2 C4B C5 #8 26 8 1 1 33.151 0.000 0.000
C5 N2 C4B P1 #1 1 8 1 26 -32.269 0.000 0.000
C4 N2B P1B C5B #13 1 8 26 1 33.151 0.000 0.000
C4 N2B C5B P1B #12 1 8 1 26 -32.268 0.000 0.000
P1B N2B C5B C4 #6 26 8 1 1 33.403 0.000 0.000
N2B P1B N1B C6B #16 8 26 8 1 70.406 0.000 0.000
N2B P1B C6B N1B #15 8 26 1 8 -69.900 0.000 0.000
N1B P1B C6B N2B #10 8 26 1 8 70.006 0.000 0.000
P1B N1B C3B C2B #18 26 8 1 1 -14.793 0.000 0.000
P1B N1B C2B C3B #14 26 8 1 1 14.730 0.000 0.000
C3B N1B C2B P1B #12 1 8 1 26 -14.154 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #4 C2 #3 C1 26 8 1 1 0 -52.091 -0.166 0.000 -0.300 0.500
P1 N1 #4 C2 #3 H3 26 8 1 5 0 -172.431 0.014 0.000 -0.300 0.500
P1 N1 #4 C2 #3 H4 26 8 1 5 0 70.731 -0.229 0.000 -0.300 0.500
P1 N1 #4 C3 #5 C4 26 8 1 1 0 126.066 0.291 0.000 -0.300 0.500
P1 N1 #4 C3 #5 H5 26 8 1 5 0 -112.096 0.221 0.000 -0.300 0.500
P1 N1 #4 C3 #5 H6 26 8 1 5 0 2.151 0.498 0.000 -0.300 0.500
P1 N2 #7 C5 #8 C1 26 8 1 1 0 47.660 -0.114 0.000 -0.300 0.500
P1 N2 #7 C5 #8 H9 26 8 1 5 0 -74.057 -0.213 0.000 -0.300 0.500
P1 N2 #7 C5 #8 H10 26 8 1 5 0 172.263 0.015 0.000 -0.300 0.500
P1 N2 #7 C4B #11 C3B 26 8 1 1 0 -77.886 -0.185 0.000 -0.300 0.500
P1 N2 #7 C4B #11 H14 26 8 1 5 0 49.146 -0.132 0.000 -0.300 0.500
P1 N2 #7 C4B #11 H15 26 8 1 5 0 160.207 0.088 0.000 -0.300 0.500
C1 C2 #3 N1 #4 C3 1 1 8 1 0 144.401 0.401 -0.439 0.786 0.272
C1 C5 #8 N2 #7 C4B 1 1 8 1 0 -95.238 0.753 -0.439 0.786 0.272
C2 C1 #2 C5 #8 N2 1 1 1 8 0 -50.563 -1.150 -1.420 -0.092 1.101
C2 C1 #2 C5 #8 H9 1 1 1 5 0 71.314 -0.121 0.639 -0.630 0.264
C2 C1 #2 C5 #8 H10 1 1 1 5 0 -176.076 0.001 0.639 -0.630 0.264
C2 N1 #4 P1 #1 N2 1 8 26 8 0 43.996 0.078 0.000 0.000 0.474
C2 N1 #4 P1 #1 C6 1 8 26 1 0 -61.483 0.001 0.000 0.000 0.474
C2 N1 #4 C3 #5 C4 1 8 1 1 0 -70.496 0.426 -0.439 0.786 0.272
C2 N1 #4 C3 #5 H5 1 8 1 5 0 51.342 0.113 0.393 -0.385 0.562
C2 N1 #4 C3 #5 H6 1 8 1 5 0 165.589 0.059 0.393 -0.385 0.562
N1 P1 #1 N2 #7 C5 8 26 8 1 0 -40.150 0.117 0.000 0.000 0.474
N1 P1 #1 N2 #7 C4B 8 26 8 1 0 101.690 0.373 0.000 0.000 0.474
N1 P1 #1 C6 #9 H11 8 26 1 5 0 53.190 0.014 0.000 0.000 0.450
N1 P1 #1 C6 #9 H12 8 26 1 5 0 174.151 0.010 0.000 0.000 0.450
N1 P1 #1 C6 #9 H13 8 26 1 5 0 -67.794 0.018 0.000 0.000 0.450
N1 C2 #3 C1 #2 C5 8 1 1 1 0 51.005 -1.152 -1.420 -0.092 1.101
N1 C2 #3 C1 #2 H1 8 1 1 5 0 172.152 -0.012 -0.744 -1.235 0.337
N1 C2 #3 C1 #2 H2 8 1 1 5 0 -72.545 -1.572 -0.744 -1.235 0.337
N1 C3 #5 C4 #6 N2B 8 1 1 8 0 -63.752 1.432 1.055 0.834 0.000
N1 C3 #5 C4 #6 H7 8 1 1 5 0 63.349 -1.523 -0.744 -1.235 0.337
N1 C3 #5 C4 #6 H8 8 1 1 5 0 174.063 -0.007 -0.744 -1.235 0.337
C3 N1 #4 P1 #1 N2 1 8 26 8 0 -153.247 0.197 0.000 0.000 0.474
C3 N1 #4 P1 #1 C6 1 8 26 1 0 101.274 0.369 0.000 0.000 0.474
C3 N1 #4 C2 #3 H3 1 8 1 5 0 24.060 0.679 0.393 -0.385 0.562
C3 N1 #4 C2 #3 H4 1 8 1 5 0 -92.777 0.125 0.393 -0.385 0.562
C3 C4 #6 N2B #10 P1B 1 1 8 26 0 77.881 -0.185 0.000 -0.300 0.500
C3 C4 #6 N2B #10 C5B 1 1 8 1 0 -65.308 0.343 -0.439 0.786 0.272
C4 N2B #10 P1B #12 N1B 1 8 26 8 0 -101.690 0.373 0.000 0.000 0.474
C4 N2B #10 P1B #12 C6B 1 8 26 1 0 152.693 0.204 0.000 0.000 0.474
C4 N2B #10 C5B #13 C1B 1 8 1 1 0 95.240 0.753 -0.439 0.786 0.272
C4 N2B #10 C5B #13 H16 1 8 1 5 0 -143.043 0.281 0.393 -0.385 0.562
C4 N2B #10 C5B #13 H17 1 8 1 5 0 -29.363 0.566 0.393 -0.385 0.562
N2 P1 #1 C6 #9 H11 8 26 1 5 0 -52.935 0.015 0.000 0.000 0.450
N2 P1 #1 C6 #9 H12 8 26 1 5 0 68.027 0.020 0.000 0.000 0.450
N2 P1 #1 C6 #9 H13 8 26 1 5 0 -173.918 0.011 0.000 0.000 0.450
N2 C5 #8 C1 #2 H1 8 1 1 5 0 -171.659 -0.014 -0.744 -1.235 0.337
N2 C5 #8 C1 #2 H2 8 1 1 5 0 72.935 -1.573 -0.744 -1.235 0.337
N2 C4B #11 C3B #14 N1B 8 1 1 8 0 63.757 1.432 1.055 0.834 0.000
N2 C4B #11 C3B #14 H18 8 1 1 5 0 -174.106 -0.007 -0.744 -1.235 0.337
N2 C4B #11 C3B #14 H19 8 1 1 5 0 -62.146 -1.510 -0.744 -1.235 0.337
C5 C1 #2 C2 #3 H3 1 1 1 5 0 173.804 0.001 0.639 -0.630 0.264
C5 C1 #2 C2 #3 H4 1 1 1 5 0 -72.093 -0.127 0.639 -0.630 0.264
C5 N2 #7 P1 #1 C6 1 8 26 1 0 65.469 0.010 0.000 0.000 0.474
C5 N2 #7 C4B #11 C3B 1 8 1 1 0 65.301 0.343 -0.439 0.786 0.272
C5 N2 #7 C4B #11 H14 1 8 1 5 0 -167.667 0.044 0.393 -0.385 0.562
C5 N2 #7 C4B #11 H15 1 8 1 5 0 -56.605 0.041 0.393 -0.385 0.562
C6 P1 #1 N2 #7 C4B 1 26 8 1 0 -152.691 0.204 0.000 0.000 0.474
N2B C4 #6 C3 #5 H5 8 1 1 5 0 174.106 -0.007 -0.744 -1.235 0.337
N2B C4 #6 C3 #5 H6 8 1 1 5 0 62.152 -1.510 -0.744 -1.235 0.337
N2B P1B #12 N1B #15 C3B 8 26 8 1 0 153.247 0.197 0.000 0.000 0.474
N2B P1B #12 N1B #15 C2B 8 26 8 1 0 -43.995 0.078 0.000 0.000 0.474
N2B P1B #12 C6B #16 H20 8 26 1 5 0 52.933 0.015 0.000 0.000 0.450
N2B P1B #12 C6B #16 H21 8 26 1 5 0 173.918 0.011 0.000 0.000 0.450
N2B P1B #12 C6B #16 H22 8 26 1 5 0 -68.028 0.020 0.000 0.000 0.450
N2B C5B #13 C1B #17 C2B 8 1 1 1 0 50.561 -1.150 -1.420 -0.092 1.101
N2B C5B #13 C1B #17 H23 8 1 1 5 0 171.658 -0.014 -0.744 -1.235 0.337
N2B C5B #13 C1B #17 H24 8 1 1 5 0 -72.934 -1.573 -0.744 -1.235 0.337
C4B N2 #7 C5 #8 H9 1 8 1 5 0 143.045 0.281 0.393 -0.385 0.562
C4B N2 #7 C5 #8 H10 1 8 1 5 0 29.365 0.566 0.393 -0.385 0.562
C4B C3B #14 N1B #15 P1B 1 1 8 26 0 -126.065 0.291 0.000 -0.300 0.500
C4B C3B #14 N1B #15 C2B 1 1 8 1 0 70.497 0.426 -0.439 0.786 0.272
P1B N2B #10 C4 #6 H7 26 8 1 5 0 -49.144 -0.132 0.000 -0.300 0.500
P1B N2B #10 C4 #6 H8 26 8 1 5 0 -160.208 0.088 0.000 -0.300 0.500
P1B N2B #10 C5B #13 C1B 26 8 1 1 0 -47.659 -0.114 0.000 -0.300 0.500
P1B N2B #10 C5B #13 H16 26 8 1 5 0 74.057 -0.213 0.000 -0.300 0.500
P1B N2B #10 C5B #13 H17 26 8 1 5 0 -172.263 0.015 0.000 -0.300 0.500
P1B N1B #15 C3B #14 H18 26 8 1 5 0 112.097 0.221 0.000 -0.300 0.500
P1B N1B #15 C3B #14 H19 26 8 1 5 0 -2.151 0.498 0.000 -0.300 0.500
P1B N1B #15 C2B #18 C1B 26 8 1 1 0 52.092 -0.166 0.000 -0.300 0.500
P1B N1B #15 C2B #18 H25 26 8 1 5 0 172.431 0.014 0.000 -0.300 0.500
P1B N1B #15 C2B #18 H26 26 8 1 5 0 -70.727 -0.229 0.000 -0.300 0.500
C5B N2B #10 C4 #6 H7 1 8 1 5 0 167.667 0.044 0.393 -0.385 0.562
C5B N2B #10 C4 #6 H8 1 8 1 5 0 56.604 0.041 0.393 -0.385 0.562
C5B N2B #10 P1B #12 N1B 1 8 26 8 0 40.149 0.117 0.000 0.000 0.474
C5B N2B #10 P1B #12 C6B 1 8 26 1 0 -65.468 0.010 0.000 0.000 0.474
C5B C1B #17 C2B #18 N1B 1 1 1 8 0 -51.005 -1.152 -1.420 -0.092 1.101
C5B C1B #17 C2B #18 H25 1 1 1 5 0 -173.804 0.001 0.639 -0.630 0.264
C5B C1B #17 C2B #18 H26 1 1 1 5 0 72.095 -0.127 0.639 -0.630 0.264
C3B N1B #15 P1B #12 C6B 1 8 26 1 0 -101.275 0.369 0.000 0.000 0.474
C3B N1B #15 C2B #18 C1B 1 8 1 1 0 -144.399 0.401 -0.439 0.786 0.272
C3B N1B #15 C2B #18 H25 1 8 1 5 0 -24.060 0.679 0.393 -0.385 0.562
C3B N1B #15 C2B #18 H26 1 8 1 5 0 92.781 0.125 0.393 -0.385 0.562
N1B P1B #12 C6B #16 H20 8 26 1 5 0 -53.191 0.014 0.000 0.000 0.450
N1B P1B #12 C6B #16 H21 8 26 1 5 0 67.794 0.018 0.000 0.000 0.450
N1B P1B #12 C6B #16 H22 8 26 1 5 0 -174.152 0.010 0.000 0.000 0.450
N1B C3B #14 C4B #11 H14 8 1 1 5 0 -63.351 -1.523 -0.744 -1.235 0.337
N1B C3B #14 C4B #11 H15 8 1 1 5 0 -174.062 -0.007 -0.744 -1.235 0.337
N1B C2B #18 C1B #17 H23 8 1 1 5 0 -172.150 -0.012 -0.744 -1.235 0.337
N1B C2B #18 C1B #17 H24 8 1 1 5 0 72.540 -1.572 -0.744 -1.235 0.337
C6B P1B #12 N1B #15 C2B 1 26 8 1 0 61.483 0.001 0.000 0.000 0.474
C2B N1B #15 C3B #14 H18 1 8 1 5 0 -51.341 0.113 0.393 -0.385 0.562
C2B N1B #15 C3B #14 H19 1 8 1 5 0 -165.589 0.059 0.393 -0.385 0.562
C2B C1B #17 C5B #13 H16 1 1 1 5 0 -71.316 -0.121 0.639 -0.630 0.264
C2B C1B #17 C5B #13 H17 1 1 1 5 0 176.075 0.001 0.639 -0.630 0.264
H1 C1 #2 C2 #3 H3 5 1 1 5 0 -65.049 -0.932 0.284 -1.386 0.314
H1 C1 #2 C2 #3 H4 5 1 1 5 0 49.054 -0.531 0.284 -1.386 0.314
H1 C1 #2 C5 #8 H9 5 1 1 5 0 -49.782 -0.553 0.284 -1.386 0.314
H1 C1 #2 C5 #8 H10 5 1 1 5 0 62.827 -0.888 0.284 -1.386 0.314
H2 C1 #2 C2 #3 H3 5 1 1 5 0 50.254 -0.567 0.284 -1.386 0.314
H2 C1 #2 C2 #3 H4 5 1 1 5 0 164.357 -0.046 0.284 -1.386 0.314
H2 C1 #2 C5 #8 H9 5 1 1 5 0 -165.188 -0.041 0.284 -1.386 0.314
H2 C1 #2 C5 #8 H10 5 1 1 5 0 -52.578 -0.634 0.284 -1.386 0.314
H5 C3 #5 C4 #6 H7 5 1 1 5 0 -58.793 -0.798 0.284 -1.386 0.314
H5 C3 #5 C4 #6 H8 5 1 1 5 0 51.921 -0.615 0.284 -1.386 0.314
H6 C3 #5 C4 #6 H7 5 1 1 5 0 -170.747 -0.016 0.284 -1.386 0.314
H6 C3 #5 C4 #6 H8 5 1 1 5 0 -60.033 -0.827 0.284 -1.386 0.314
H14 C4B #11 C3B #14 H18 5 1 1 5 0 58.786 -0.798 0.284 -1.386 0.314
H14 C4B #11 C3B #14 H19 5 1 1 5 0 170.747 -0.016 0.284 -1.386 0.314
H15 C4B #11 C3B #14 H18 5 1 1 5 0 -51.925 -0.615 0.284 -1.386 0.314
H15 C4B #11 C3B #14 H19 5 1 1 5 0 60.035 -0.827 0.284 -1.386 0.314
H16 C5B #13 C1B #17 H23 5 1 1 5 0 49.781 -0.552 0.284 -1.386 0.314
H16 C5B #13 C1B #17 H24 5 1 1 5 0 165.189 -0.041 0.284 -1.386 0.314
H17 C5B #13 C1B #17 H23 5 1 1 5 0 -62.828 -0.888 0.284 -1.386 0.314
H17 C5B #13 C1B #17 H24 5 1 1 5 0 52.580 -0.634 0.284 -1.386 0.314
H23 C1B #17 C2B #18 H25 5 1 1 5 0 65.052 -0.932 0.284 -1.386 0.314
H23 C1B #17 C2B #18 H26 5 1 1 5 0 -49.049 -0.530 0.284 -1.386 0.314
H24 C1B #17 C2B #18 H25 5 1 1 5 0 -50.259 -0.567 0.284 -1.386 0.314
H24 C1B #17 C2B #18 H26 5 1 1 5 0 -164.359 -0.046 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -16.8548
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.089 33.919 96.708 -62.789 -9.008 0.178
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #2 P1 #1 3.148 2.597 4.419 -1.821 0.000 4.310 0.119
C3 #5 C1 #2 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068
C4 #6 P1 #1 3.936 -0.059 0.372 -0.432 0.930 4.310 0.119
C4 #6 C1 #2 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068
C4 #6 C2 #3 3.206 0.293 0.809 -0.516 5.577 3.938 0.068
N2 #7 C2 #3 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070
N2 #7 C3 #5 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070
C5 #8 N1 #4 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070
C5 #8 C3 #5 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068
C6 #9 C1 #2 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068
C6 #9 C2 #3 3.238 0.240 0.724 -0.484 3.414 3.938 0.068
C6 #9 C3 #5 3.683 -0.052 0.157 -0.210 3.007 3.938 0.068
C6 #9 C5 #8 3.249 0.224 0.697 -0.473 3.402 3.938 0.068
N2B #10 P1 #1 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126
N2B #10 C1 #2 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070
N2B #10 C2 #3 4.013 -0.070 0.064 -0.133 -14.367 3.984 0.070
N2B #10 N1 #4 3.262 0.346 0.914 -0.568 31.872 4.028 0.072
C4B #11 C1 #2 3.401 0.060 0.412 -0.352 0.000 3.938 0.068
C4B #11 C2 #3 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068
C4B #11 N1 #4 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070
C4B #11 C6 #9 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068
P1B #12 P1 #1 4.261 -0.192 0.631 -0.823 0.234 4.573 0.260
P1B #12 C1 #2 3.834 0.000 0.511 -0.512 0.000 4.310 0.119
P1B #12 C2 #3 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119
P1B #12 N1 #4 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126
P1B #12 C3 #5 3.534 0.450 1.317 -0.867 1.034 4.310 0.119
P1B #12 N2 #7 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126
P1B #12 C5 #8 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119
P1B #12 C4B #11 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119
C5B #13 P1 #1 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119
C5B #13 N1 #4 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070
C5B #13 C3 #5 3.217 0.274 0.778 -0.504 5.557 3.938 0.068
C3B #14 P1 #1 3.534 0.450 1.317 -0.867 1.034 4.310 0.119
C3B #14 C1 #2 3.529 -0.011 0.266 -0.277 0.000 3.938 0.068
C3B #14 C2 #3 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068
C3B #14 N1 #4 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070
C3B #14 C5 #8 3.217 0.274 0.778 -0.504 5.557 3.938 0.068
C3B #14 N2B #10 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070
C3B #14 C5B #13 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068
N1B #15 P1 #1 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126
N1B #15 C1 #2 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070
N1B #15 C2 #3 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070
N1B #15 N1 #4 3.356 0.192 0.666 -0.473 41.324 4.028 0.072
N1B #15 C3 #5 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070
N1B #15 C4 #6 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070
N1B #15 N2 #7 3.262 0.346 0.914 -0.568 31.872 4.028 0.072
N1B #15 C5 #8 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070
N1B #15 C5B #13 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070
C6B #16 C4 #6 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068
C6B #16 C5B #13 3.249 0.224 0.698 -0.473 3.402 3.938 0.068
C6B #16 C3B #14 3.683 -0.052 0.158 -0.210 3.007 3.938 0.068
C1B #17 P1 #1 3.834 0.000 0.511 -0.512 0.000 4.310 0.119
C1B #17 N1 #4 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070
C1B #17 C3 #5 3.529 -0.011 0.266 -0.277 0.000 3.938 0.068
C1B #17 C4 #6 3.401 0.060 0.412 -0.352 0.000 3.938 0.068
C1B #17 N2 #7 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070
C1B #17 C4B #11 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068
C1B #17 P1B #12 3.148 2.597 4.418 -1.821 0.000 4.310 0.119
C1B #17 C3B #14 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068
C1B #17 C6B #16 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068
C2B #18 P1 #1 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119
C2B #18 N1 #4 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070
C2B #18 C3 #5 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068
C2B #18 C4 #6 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068
C2B #18 N2 #7 4.013 -0.070 0.064 -0.133 -14.368 3.984 0.070
C2B #18 N2B #10 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070
C2B #18 C4B #11 3.206 0.293 0.809 -0.516 5.577 3.938 0.068
C2B #18 C6B #16 3.238 0.241 0.724 -0.484 3.414 3.938 0.068
H1 #19 P1 #1 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039
H1 #19 N1 #4 3.405 -0.020 0.070 -0.090 0.000 3.667 0.028
H1 #19 N2 #7 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H2 #20 P1 #1 3.604 0.008 0.186 -0.178 0.000 4.087 0.039
H2 #20 N1 #4 2.839 0.277 0.568 -0.291 0.000 3.667 0.028
H2 #20 C3 #5 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028
H2 #20 N2 #7 2.912 0.187 0.434 -0.247 0.000 3.667 0.028
H2 #20 C4B #11 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H2 #20 P1B #12 3.015 0.754 1.315 -0.561 0.000 4.087 0.039
H2 #20 C3B #14 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H2 #20 N1B #15 3.251 0.002 0.124 -0.122 0.000 3.667 0.028
H3 #21 P1 #1 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039
H3 #21 C3 #5 2.569 0.800 1.296 -0.496 0.000 3.599 0.028
H3 #21 C4 #6 2.830 0.221 0.488 -0.267 0.000 3.599 0.028
H3 #21 C5 #8 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H3 #21 N2B #10 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028
H3 #21 P1B #12 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039
H3 #21 H1 #19 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H3 #21 H2 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
H4 #22 P1 #1 3.065 0.611 1.115 -0.505 0.000 4.087 0.039
H4 #22 C3 #5 3.013 0.066 0.244 -0.178 0.000 3.599 0.028
H4 #22 N2 #7 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028
H4 #22 C5 #8 2.914 0.134 0.355 -0.221 0.000 3.599 0.028
H4 #22 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H4 #22 H1 #19 2.416 0.094 0.259 -0.165 0.000 2.970 0.022
H4 #22 H2 #20 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022
H5 #23 P1 #1 3.380 0.123 0.392 -0.269 0.000 4.087 0.039
H5 #23 C2 #3 2.668 0.508 0.898 -0.390 0.000 3.599 0.028
H5 #23 C6 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H5 #23 N2B #10 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028
H5 #23 P1B #12 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039
H5 #23 H3 #21 2.606 0.008 0.109 -0.101 0.000 2.970 0.022
H5 #23 H4 #22 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H6 #24 P1 #1 2.757 2.028 3.018 -0.990 0.000 4.087 0.039
H6 #24 C2 #3 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H6 #24 C6 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H6 #24 N2B #10 2.910 0.189 0.437 -0.248 0.000 3.667 0.028
H6 #24 P1B #12 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039
H6 #24 C5B #13 2.949 0.106 0.311 -0.205 0.000 3.599 0.028
H6 #24 N1B #15 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028
H6 #24 C1B #17 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H7 #25 P1 #1 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039
H7 #25 C2 #3 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H7 #25 N1 #4 2.854 0.257 0.538 -0.282 0.000 3.667 0.028
H7 #25 P1B #12 2.844 1.476 2.290 -0.814 0.000 4.087 0.039
H7 #25 C5B #13 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028
H7 #25 H3 #21 2.247 0.299 0.562 -0.263 0.000 2.970 0.022
H7 #25 H5 #23 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H7 #25 H6 #24 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H8 #26 N1 #4 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028
H8 #26 P1B #12 3.601 0.009 0.188 -0.179 0.000 4.087 0.039
H8 #26 C5B #13 2.666 0.512 0.904 -0.391 0.000 3.599 0.028
H8 #26 C1B #17 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H8 #26 H5 #23 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H8 #26 H6 #24 2.442 0.077 0.230 -0.154 0.000 2.970 0.022
H9 #27 P1 #1 3.040 0.678 1.210 -0.531 0.000 4.087 0.039
H9 #27 C2 #3 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H9 #27 N1 #4 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028
H9 #27 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H9 #27 C4B #11 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H9 #27 H1 #19 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H9 #27 H2 #20 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H9 #27 H4 #22 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H10 #28 P1 #1 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039
H10 #28 C2 #3 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H10 #28 N1 #4 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028
H10 #28 C4B #11 2.550 0.868 1.388 -0.520 0.000 3.599 0.028
H10 #28 C3B #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H10 #28 H1 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H10 #28 H2 #20 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H11 #29 C1 #2 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H11 #29 C2 #3 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H11 #29 N1 #4 2.940 0.159 0.391 -0.233 0.000 3.667 0.028
H11 #29 N2 #7 2.942 0.157 0.389 -0.232 0.000 3.667 0.028
H11 #29 C5 #8 2.923 0.127 0.343 -0.217 0.000 3.599 0.028
H11 #29 H4 #22 2.327 0.180 0.389 -0.210 0.000 2.970 0.022
H11 #29 H9 #27 2.315 0.195 0.413 -0.217 0.000 2.970 0.022
H12 #30 N1 #4 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028
H12 #30 N2 #7 3.009 0.102 0.302 -0.200 0.000 3.667 0.028
H12 #30 C5 #8 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028
H13 #31 C2 #3 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H13 #31 N1 #4 3.003 0.107 0.310 -0.203 0.000 3.667 0.028
H13 #31 C3 #5 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028
H13 #31 N2 #7 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028
H14 #32 P1 #1 2.844 1.477 2.290 -0.814 0.000 4.087 0.039
H14 #32 C5 #8 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028
H14 #32 P1B #12 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039
H14 #32 N1B #15 2.854 0.257 0.538 -0.282 0.000 3.667 0.028
H14 #32 C2B #18 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H15 #33 P1 #1 3.601 0.009 0.188 -0.179 0.000 4.087 0.039
H15 #33 C1 #2 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H15 #33 C5 #8 2.666 0.512 0.904 -0.391 0.000 3.599 0.028
H15 #33 N1B #15 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028
H15 #33 H10 #28 2.316 0.194 0.411 -0.217 0.000 2.970 0.022
H16 #34 C4 #6 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H16 #34 P1B #12 3.040 0.678 1.210 -0.531 0.000 4.087 0.039
H16 #34 N1B #15 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028
H16 #34 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H16 #34 C2B #18 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H17 #35 C3 #5 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H17 #35 C4 #6 2.550 0.869 1.389 -0.520 0.000 3.599 0.028
H17 #35 P1B #12 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039
H17 #35 N1B #15 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028
H17 #35 C2B #18 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H17 #35 H6 #24 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H17 #35 H8 #26 2.316 0.194 0.411 -0.217 0.000 2.970 0.022
H18 #36 P1 #1 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039
H18 #36 N2 #7 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028
H18 #36 P1B #12 3.380 0.123 0.392 -0.269 0.000 4.087 0.039
H18 #36 C6B #16 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H18 #36 C2B #18 2.668 0.508 0.898 -0.390 0.000 3.599 0.028
H18 #36 H14 #32 2.474 0.057 0.198 -0.141 0.000 2.970 0.022
H18 #36 H15 #33 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H19 #37 P1 #1 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039
H19 #37 C1 #2 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H19 #37 N1 #4 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028
H19 #37 N2 #7 2.910 0.189 0.437 -0.248 0.000 3.667 0.028
H19 #37 C5 #8 2.949 0.106 0.311 -0.205 0.000 3.599 0.028
H19 #37 P1B #12 2.757 2.028 3.018 -0.990 0.000 4.087 0.039
H19 #37 C6B #16 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H19 #37 C2B #18 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H19 #37 H2 #20 2.269 0.261 0.508 -0.247 0.000 2.970 0.022
H19 #37 H10 #28 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H19 #37 H14 #32 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H19 #37 H15 #33 2.442 0.077 0.230 -0.154 0.000 2.970 0.022
H20 #38 N2B #10 2.942 0.157 0.389 -0.232 0.000 3.667 0.028
H20 #38 C5B #13 2.923 0.127 0.343 -0.217 0.000 3.599 0.028
H20 #38 N1B #15 2.940 0.159 0.391 -0.233 0.000 3.667 0.028
H20 #38 C1B #17 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H20 #38 C2B #18 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H20 #38 H16 #34 2.315 0.195 0.413 -0.217 0.000 2.970 0.022
H21 #39 N2B #10 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028
H21 #39 C3B #14 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028
H21 #39 N1B #15 3.002 0.107 0.310 -0.203 0.000 3.667 0.028
H21 #39 C2B #18 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H22 #40 N2B #10 3.009 0.102 0.302 -0.200 0.000 3.667 0.028
H22 #40 C5B #13 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028
H22 #40 N1B #15 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028
H23 #41 N2B #10 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H23 #41 P1B #12 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039
H23 #41 N1B #15 3.405 -0.019 0.070 -0.090 0.000 3.667 0.028
H23 #41 H16 #34 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H23 #41 H17 #35 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H24 #42 P1 #1 3.015 0.754 1.315 -0.561 0.000 4.087 0.039
H24 #42 N1 #4 3.251 0.002 0.124 -0.122 0.000 3.667 0.028
H24 #42 C3 #5 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H24 #42 C4 #6 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H24 #42 N2B #10 2.912 0.187 0.434 -0.247 0.000 3.667 0.028
H24 #42 P1B #12 3.604 0.008 0.186 -0.178 0.000 4.087 0.039
H24 #42 C3B #14 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028
H24 #42 N1B #15 2.839 0.277 0.568 -0.291 0.000 3.667 0.028
H24 #42 H6 #24 2.269 0.261 0.508 -0.247 0.000 2.970 0.022
H24 #42 H16 #34 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H24 #42 H17 #35 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H25 #43 P1 #1 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039
H25 #43 N2 #7 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028
H25 #43 C4B #11 2.830 0.221 0.488 -0.267 0.000 3.599 0.028
H25 #43 P1B #12 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039
H25 #43 C5B #13 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H25 #43 C3B #14 2.569 0.800 1.296 -0.496 0.000 3.599 0.028
H25 #43 H14 #32 2.247 0.300 0.563 -0.263 0.000 2.970 0.022
H25 #43 H18 #36 2.606 0.008 0.109 -0.101 0.000 2.970 0.022
H25 #43 H23 #41 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H25 #43 H24 #42 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
H26 #44 N2B #10 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028
H26 #44 P1B #12 3.065 0.611 1.115 -0.505 0.000 4.087 0.039
H26 #44 C5B #13 2.914 0.134 0.355 -0.221 0.000 3.599 0.028
H26 #44 C3B #14 3.013 0.066 0.244 -0.178 0.000 3.599 0.028
H26 #44 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H26 #44 H16 #34 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H26 #44 H18 #36 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H26 #44 H20 #38 2.327 0.180 0.389 -0.210 0.000 2.970 0.022
H26 #44 H23 #41 2.416 0.094 0.259 -0.165 0.000 2.970 0.022
H26 #44 H24 #42 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COMDIR
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 0 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 BR2 #2 13 O1 #3 7 O2 #4 7
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 3
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 2
C9 #13 2 C10 #14 1 C11 #15 1 H2 #16 5
H7 #17 5 H10 #18 5 H5 #19 5 H8 #20 5
H9 #21 5 H11 #22 5 H11_ #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR BR2 #2 BR O1 #3 O=CR O2 #4 O=CR
C1 #5 C=OR C2 #6 C=C C3 #7 C=C C4 #8 C=OR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 C=C
C9 #13 C=C C10 #14 CR C11 #15 CR H2 #16 HC
H7 #17 HC H10 #18 HC H5 #19 HC H8 #20 HC
H9 #21 HC H11 #22 HC H11_ #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.110 BR2 #2 -0.230 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.495 C2 #6 -0.136 C3 #7 0.124 C4 #8 0.495
C5 #9 0.061 C6 #10 0.291 C7 #11 0.138 C8 #12 -0.288
C9 #13 -0.288 C10 #14 0.138 C11 #15 0.000 H2 #16 0.150
H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.150
H9 #21 0.150 H11 #22 0.000 H11_ #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000
H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.000
H9 #21 0.000 H11 #22 0.000 H11_ #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.29230
Bond Stretching 3.38149
Angle Bending 34.24174
Out-of-Plane Bending 0.04456
Stretch-Bend -0.91769
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.61664
Total Torsion -0.61664
Nonbonded
vdW Repulsion 53.24691
vdW Attraction -32.29864
Net vdW 20.94827
Electrostatic -10.78943
RMS gradient = 2.51E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C3 #7 13 2 0 1.873 1.854 0.019 0.084 3.413
BR2 #2 C6 #10 13 1 0 1.971 1.949 0.022 0.084 2.529
O1 #3 C1 #5 7 3 0 1.231 1.222 0.009 0.070 12.950
O2 #4 C4 #8 7 3 0 1.232 1.222 0.010 0.087 12.950
C1 #5 C2 #6 3 2 1 1.472 1.468 0.004 0.006 4.565
C1 #5 C6 #10 3 1 0 1.514 1.492 0.022 0.141 4.190
C2 #6 C3 #7 2 2 0 1.335 1.333 0.002 0.002 9.505
C2 #6 H2 #16 2 5 0 1.085 1.083 0.002 0.002 5.170
C3 #7 C4 #8 2 3 1 1.490 1.468 0.022 0.157 4.565
C4 #8 C5 #9 3 1 0 1.510 1.492 0.018 0.099 4.190
C5 #9 C6 #10 1 1 0 1.545 1.508 0.037 0.393 4.258
C5 #9 C10 #14 1 1 0 1.554 1.508 0.046 0.581 4.258
C5 #9 H5 #19 1 5 0 1.099 1.093 0.006 0.010 4.766
C6 #10 C7 #11 1 1 0 1.551 1.508 0.043 0.516 4.258
C7 #11 C8 #12 1 2 0 1.517 1.482 0.035 0.376 4.539
C7 #11 C11 #15 1 1 0 1.537 1.508 0.029 0.243 4.258
C7 #11 H7 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766
C8 #12 C9 #13 2 2 0 1.341 1.333 0.008 0.039 9.505
C8 #12 H8 #20 2 5 0 1.081 1.083 -0.002 0.001 5.170
C9 #13 C10 #14 2 1 0 1.513 1.482 0.031 0.301 4.539
C9 #13 H9 #21 2 5 0 1.081 1.083 -0.002 0.001 5.170
C10 #14 C11 #15 1 1 0 1.533 1.508 0.025 0.177 4.258
C10 #14 H10 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C11 #15 H11 #22 1 5 0 1.098 1.093 0.005 0.009 4.766
C11 #15 H11_ #23 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3815
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #5 C2 7 3 2 1 117.832 122.623 -4.791 0.487 0.936
O1 C1 #5 C6 7 3 1 0 122.952 124.410 -1.458 0.044 0.938
C2 C1 #5 C6 2 3 1 1 119.197 116.853 2.344 0.131 1.106
C1 C2 #6 C3 3 2 2 1 123.084 111.297 11.787 1.523 0.545
C1 C2 #6 H2 3 2 5 1 115.025 117.291 -2.266 0.056 0.487
C3 C2 #6 H2 2 2 5 0 121.864 121.004 0.860 0.009 0.535
BR1 C3 #7 C2 13 2 2 0 120.380 122.717 -2.337 0.105 0.867
BR1 C3 #7 C4 13 2 3 1 117.832 116.643 1.189 0.029 0.946
C2 C3 #7 C4 2 2 3 1 121.768 111.297 10.471 1.214 0.545
O2 C4 #8 C3 7 3 2 1 120.773 122.623 -1.850 0.071 0.936
O2 C4 #8 C5 7 3 1 0 119.708 124.410 -4.702 0.470 0.938
C3 C4 #8 C5 2 3 1 1 119.498 116.853 2.645 0.167 1.106
C4 C5 #9 C6 3 1 1 0 117.101 107.517 9.584 1.460 0.777
C4 C5 #9 C10 3 1 1 0 111.329 107.517 3.812 0.241 0.777
C4 C5 #9 H5 3 1 5 0 106.036 108.385 -2.349 0.080 0.650
C6 C5 #9 C10 1 1 1 0 102.485 109.608 -7.123 0.994 0.851
C6 C5 #9 H5 1 1 5 0 111.193 110.549 0.644 0.006 0.636
C10 C5 #9 H5 1 1 5 0 108.531 110.549 -2.018 0.058 0.636
BR2 C6 #10 C1 13 1 3 0 104.434 103.645 0.789 0.016 1.147
BR2 C6 #10 C5 13 1 1 0 109.750 106.820 2.930 0.199 1.078
BR2 C6 #10 C7 13 1 1 0 109.909 106.820 3.089 0.221 1.078
C1 C6 #10 C5 3 1 1 0 117.108 107.517 9.591 1.462 0.777
C1 C6 #10 C7 3 1 1 0 112.474 107.517 4.957 0.404 0.777
C5 C6 #10 C7 1 1 1 0 103.179 109.608 -6.429 0.806 0.851
C6 C7 #11 C8 1 1 2 0 107.892 109.445 -1.553 0.039 0.736
C6 C7 #11 C11 1 1 1 0 101.866 109.608 -7.742 1.179 0.851
C6 C7 #11 H7 1 1 5 0 117.550 110.549 7.001 0.650 0.636
C8 C7 #11 C11 2 1 1 0 97.706 109.445 -11.739 2.406 0.736
C8 C7 #11 H7 2 1 5 0 114.591 110.292 4.299 0.248 0.632
C11 C7 #11 H7 1 1 5 0 114.780 110.549 4.231 0.242 0.636
C7 C8 #12 C9 1 2 2 0 107.119 122.141 -15.022 3.673 0.672
C7 C8 #12 H8 1 2 5 0 125.701 120.108 5.593 0.294 0.446
C9 C8 #12 H8 2 2 5 0 127.129 121.004 6.125 0.421 0.535
C8 C9 #13 C10 2 2 1 0 107.276 122.141 -14.865 3.593 0.672
C8 C9 #13 H9 2 2 5 0 127.042 121.004 6.038 0.410 0.535
C10 C9 #13 H9 1 2 5 0 125.678 120.108 5.570 0.292 0.446
C5 C10 #14 C9 1 1 2 0 109.743 109.445 0.298 0.001 0.736
C5 C10 #14 C11 1 1 1 0 100.709 109.608 -8.899 1.569 0.851
C5 C10 #14 H10 1 1 5 0 116.208 110.549 5.659 0.429 0.636
C9 C10 #14 C11 2 1 1 0 98.294 109.445 -11.151 2.163 0.736
C9 C10 #14 H10 2 1 5 0 114.715 110.292 4.423 0.263 0.632
C11 C10 #14 H10 1 1 5 0 114.950 110.549 4.401 0.262 0.636
C7 C11 #15 C10 1 1 1 0 93.560 109.608 -16.048 5.343 0.851
C7 C11 #15 H11 1 1 5 0 113.416 110.549 2.867 0.112 0.636
C7 C11 #15 H11_ 1 1 5 0 114.191 110.549 3.642 0.180 0.636
C10 C11 #15 H11 1 1 5 0 113.490 110.549 2.941 0.118 0.636
C10 C11 #15 H11_ 1 1 5 0 113.296 110.549 2.747 0.103 0.636
H11 C11 #15 H11_ 5 1 5 0 108.452 108.836 -0.384 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 34.2417
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #5 C2 7 3 2 1 117.832 -4.791 0.009 -0.084 0.794
C2 C1 #5 O1 2 3 7 1 117.832 -4.791 0.004 -0.011 0.214
O1 C1 #5 C6 7 3 1 0 122.952 -1.458 0.009 -0.027 0.856
C6 C1 #5 O1 1 3 7 0 122.952 -1.458 0.022 -0.012 0.154
C2 C1 #5 C6 2 3 1 2 119.197 2.344 0.004 0.011 0.409
C6 C1 #5 C2 1 3 2 2 119.197 2.344 0.022 0.032 0.246
C1 C2 #6 C3 3 2 2 2 123.084 11.787 0.004 0.015 0.112
C3 C2 #6 C1 2 2 3 2 123.084 11.787 0.002 0.009 0.155
C1 C2 #6 H2 3 2 5 1 115.025 -2.266 0.004 -0.007 0.264
H2 C2 #6 C1 5 2 3 1 115.025 -2.266 0.002 -0.002 0.156
C3 C2 #6 H2 2 2 5 0 121.864 0.860 0.002 0.001 0.207
H2 C2 #6 C3 5 2 2 0 121.864 0.860 0.002 0.001 0.157
BR1 C3 #7 C2 13 2 2 0 120.380 -2.337 0.019 -0.055 0.500
C2 C3 #7 BR1 2 2 13 0 120.380 -2.337 0.002 -0.003 0.300
BR1 C3 #7 C4 13 2 3 1 117.832 1.189 0.019 0.028 0.500
C4 C3 #7 BR1 3 2 13 1 117.832 1.189 0.022 0.020 0.300
C2 C3 #7 C4 2 2 3 2 121.768 10.471 0.002 0.008 0.155
C4 C3 #7 C2 3 2 2 2 121.768 10.471 0.022 0.066 0.112
O2 C4 #8 C3 7 3 2 1 120.773 -1.850 0.010 -0.036 0.794
C3 C4 #8 O2 2 3 7 1 120.773 -1.850 0.022 -0.022 0.214
O2 C4 #8 C5 7 3 1 0 119.708 -4.702 0.010 -0.098 0.856
C5 C4 #8 O2 1 3 7 0 119.708 -4.702 0.018 -0.033 0.154
C3 C4 #8 C5 2 3 1 2 119.498 2.645 0.022 0.061 0.409
C5 C4 #8 C3 1 3 2 2 119.498 2.645 0.018 0.030 0.246
C4 C5 #9 C6 3 1 1 0 117.101 9.584 0.018 0.041 0.092
C6 C5 #9 C4 1 1 3 0 117.101 9.584 0.037 0.189 0.211
C4 C5 #9 C10 3 1 1 0 111.329 3.812 0.018 0.016 0.092
C10 C5 #9 C4 1 1 3 0 111.329 3.812 0.046 0.092 0.211
C4 C5 #9 H5 3 1 5 0 106.036 -2.349 0.018 -0.017 0.157
H5 C5 #9 C4 5 1 3 0 106.036 -2.349 0.006 -0.004 0.115
C6 C5 #9 C10 1 1 1 0 102.485 -7.123 0.037 -0.137 0.206
C10 C5 #9 C6 1 1 1 0 102.485 -7.123 0.046 -0.168 0.206
C6 C5 #9 H5 1 1 5 0 111.193 0.644 0.037 0.014 0.227
H5 C5 #9 C6 5 1 1 0 111.193 0.644 0.006 0.001 0.070
C10 C5 #9 H5 1 1 5 0 108.531 -2.018 0.046 -0.052 0.227
H5 C5 #9 C10 5 1 1 0 108.531 -2.018 0.006 -0.002 0.070
BR2 C6 #10 C1 13 1 3 0 104.434 0.789 0.022 0.022 0.500
C1 C6 #10 BR2 3 1 13 0 104.434 0.789 0.022 0.013 0.300
BR2 C6 #10 C5 13 1 1 0 109.750 2.930 0.022 0.081 0.500
C5 C6 #10 BR2 1 1 13 0 109.750 2.930 0.037 0.082 0.300
BR2 C6 #10 C7 13 1 1 0 109.909 3.089 0.022 0.085 0.500
C7 C6 #10 BR2 1 1 13 0 109.909 3.089 0.043 0.100 0.300
C1 C6 #10 C5 3 1 1 0 117.108 9.591 0.022 0.049 0.092
C5 C6 #10 C1 1 1 3 0 117.108 9.591 0.037 0.189 0.211
C1 C6 #10 C7 3 1 1 0 112.474 4.957 0.022 0.025 0.092
C7 C6 #10 C1 1 1 3 0 112.474 4.957 0.043 0.112 0.211
C5 C6 #10 C7 1 1 1 0 103.179 -6.429 0.037 -0.124 0.206
C7 C6 #10 C5 1 1 1 0 103.179 -6.429 0.043 -0.142 0.206
C6 C7 #11 C8 1 1 2 0 107.892 -1.553 0.043 -0.023 0.136
C8 C7 #11 C6 2 1 1 0 107.892 -1.553 0.035 -0.027 0.197
C6 C7 #11 C11 1 1 1 0 101.866 -7.742 0.043 -0.171 0.206
C11 C7 #11 C6 1 1 1 0 101.866 -7.742 0.029 -0.116 0.206
C6 C7 #11 H7 1 1 5 0 117.550 7.001 0.043 0.171 0.227
H7 C7 #11 C6 5 1 1 0 117.550 7.001 -0.002 -0.002 0.070
C8 C7 #11 C11 2 1 1 0 97.706 -11.739 0.035 -0.204 0.197
C11 C7 #11 C8 1 1 2 0 97.706 -11.739 0.029 -0.116 0.136
C8 C7 #11 H7 2 1 5 0 114.591 4.299 0.035 0.089 0.234
H7 C7 #11 C8 5 1 2 0 114.591 4.299 -0.002 -0.001 0.088
C11 C7 #11 H7 1 1 5 0 114.780 4.231 0.029 0.070 0.227
H7 C7 #11 C11 5 1 1 0 114.780 4.231 -0.002 -0.001 0.070
C7 C8 #12 C9 1 2 2 0 107.119 -15.022 0.035 -0.269 0.203
C9 C8 #12 C7 2 2 1 0 107.119 -15.022 0.008 -0.060 0.207
C7 C8 #12 H8 1 2 5 0 125.701 5.593 0.035 0.106 0.215
H8 C8 #12 C7 5 2 1 0 125.701 5.593 -0.002 -0.003 0.128
C9 C8 #12 H8 2 2 5 0 127.129 6.125 0.008 0.024 0.207
H8 C8 #12 C9 5 2 2 0 127.129 6.125 -0.002 -0.004 0.157
C8 C9 #13 C10 2 2 1 0 107.276 -14.865 0.008 -0.059 0.207
C10 C9 #13 C8 1 2 2 0 107.276 -14.865 0.031 -0.237 0.203
C8 C9 #13 H9 2 2 5 0 127.042 6.038 0.008 0.024 0.207
H9 C9 #13 C8 5 2 2 0 127.042 6.038 -0.002 -0.004 0.157
C10 C9 #13 H9 1 2 5 0 125.678 5.570 0.031 0.094 0.215
H9 C9 #13 C10 5 2 1 0 125.678 5.570 -0.002 -0.003 0.128
C5 C10 #14 C9 1 1 2 0 109.743 0.298 0.046 0.005 0.136
C9 C10 #14 C5 2 1 1 0 109.743 0.298 0.031 0.005 0.197
C5 C10 #14 C11 1 1 1 0 100.709 -8.899 0.046 -0.210 0.206
C11 C10 #14 C5 1 1 1 0 100.709 -8.899 0.025 -0.113 0.206
C5 C10 #14 H10 1 1 5 0 116.208 5.659 0.046 0.147 0.227
H10 C10 #14 C5 5 1 1 0 116.208 5.659 -0.002 -0.002 0.070
C9 C10 #14 C11 2 1 1 0 98.294 -11.151 0.031 -0.173 0.197
C11 C10 #14 C9 1 1 2 0 98.294 -11.151 0.025 -0.094 0.136
C9 C10 #14 H10 2 1 5 0 114.715 4.423 0.031 0.081 0.234
H10 C10 #14 C9 5 1 2 0 114.715 4.423 -0.002 -0.002 0.088
C11 C10 #14 H10 1 1 5 0 114.950 4.401 0.025 0.062 0.227
H10 C10 #14 C11 5 1 1 0 114.950 4.401 -0.002 -0.001 0.070
C7 C11 #15 C10 1 1 1 0 93.560 -16.048 0.029 -0.240 0.206
C10 C11 #15 C7 1 1 1 0 93.560 -16.048 0.025 -0.204 0.206
C7 C11 #15 H11 1 1 5 0 113.416 2.867 0.029 0.047 0.227
H11 C11 #15 C7 5 1 1 0 113.416 2.867 0.005 0.003 0.070
C7 C11 #15 H11_ 1 1 5 0 114.191 3.642 0.029 0.060 0.227
H11_ C11 #15 C7 5 1 1 0 114.191 3.642 0.002 0.001 0.070
C10 C11 #15 H11 1 1 5 0 113.490 2.941 0.025 0.041 0.227
H11 C11 #15 C10 5 1 1 0 113.490 2.941 0.005 0.003 0.070
C10 C11 #15 H11_ 1 1 5 0 113.296 2.747 0.025 0.039 0.227
H11_ C11 #15 C10 5 1 1 0 113.296 2.747 0.002 0.001 0.070
H11 C11 #15 H11_ 5 1 5 0 108.452 -0.384 0.005 -0.001 0.115
H11_ C11 #15 H11 5 1 5 0 108.452 -0.384 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9177
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 C6 #10 7 3 2 1 -1.324 0.005 0.138
O1 C1 C6 C2 #6 7 3 1 2 1.395 0.006 0.138
C2 C1 C6 O1 #3 2 3 1 7 -1.341 0.005 0.138
C1 C2 C3 H2 #16 3 2 2 5 -1.694 0.001 0.012
C1 C2 H2 C3 #7 3 2 5 2 1.567 0.001 0.012
C3 C2 H2 C1 #5 2 2 5 3 -1.672 0.001 0.012
BR1 C3 C2 C4 #8 13 2 2 3 -1.395 0.001 0.020
BR1 C3 C4 C2 #6 13 2 3 2 1.361 0.001 0.020
C2 C3 C4 BR1 #1 2 2 3 13 -1.416 0.001 0.020
O2 C4 C3 C5 #9 7 3 2 1 1.447 0.006 0.138
O2 C4 C5 C3 #7 7 3 1 2 -1.431 0.006 0.138
C3 C4 C5 O2 #4 2 3 1 7 1.428 0.006 0.138
C7 C8 C9 H8 #20 1 2 2 5 1.977 0.001 0.013
C7 C8 H8 C9 #13 1 2 5 2 -2.327 0.002 0.013
C9 C8 H8 C7 #11 2 2 5 1 2.370 0.002 0.013
C8 C9 C10 H9 #21 2 2 1 5 0.508 0.000 0.013
C8 C9 H9 C10 #14 2 2 5 1 -0.608 0.000 0.013
C10 C9 H9 C8 #12 1 2 5 2 0.597 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0446
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C3 #7 C2 #6 C1 13 2 2 3 0 178.500 0.008 0.000 12.000 0.000
BR1 C3 #7 C2 #6 H2 13 2 2 5 0 0.495 0.001 0.000 12.000 0.000
BR1 C3 #7 C4 #8 O2 13 2 3 7 1 -8.766 0.058 0.000 2.500 0.000
BR1 C3 #7 C4 #8 C5 13 2 3 1 1 169.571 0.082 0.000 2.500 0.000
BR2 C6 #10 C1 #5 O1 13 1 3 7 0 -69.929 0.379 0.000 0.400 0.400
BR2 C6 #10 C1 #5 C2 13 1 3 2 2 108.473 0.769 0.000 0.500 0.350
BR2 C6 #10 C5 #9 C4 13 1 1 3 0 -116.940 0.298 0.000 0.000 0.300
BR2 C6 #10 C5 #9 C10 13 1 1 1 0 120.933 0.300 0.000 0.000 0.300
BR2 C6 #10 C5 #9 H5 13 1 1 5 0 5.149 0.295 0.000 0.000 0.300
BR2 C6 #10 C7 #11 C8 13 1 1 2 0 173.603 0.008 0.000 0.000 0.300
BR2 C6 #10 C7 #11 C11 13 1 1 1 0 -84.168 0.105 0.000 0.000 0.300
BR2 C6 #10 C7 #11 H7 13 1 1 5 0 42.179 0.061 0.000 0.000 0.300
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -168.758 0.079 0.362 1.978 0.000
O1 C1 #5 C2 #6 H2 7 3 2 5 1 9.372 0.054 0.000 2.046 0.000
O1 C1 #5 C6 #10 C5 7 3 1 1 0 168.487 0.042 0.825 0.139 0.325
O1 C1 #5 C6 #10 C7 7 3 1 1 0 49.216 0.787 0.825 0.139 0.325
O2 C4 #8 C3 #7 C2 7 3 2 2 1 169.633 0.067 0.362 1.978 0.000
O2 C4 #8 C5 #9 C6 7 3 1 1 0 -171.267 0.025 0.825 0.139 0.325
O2 C4 #8 C5 #9 C10 7 3 1 1 0 -53.845 0.755 0.825 0.139 0.325
O2 C4 #8 C5 #9 H5 7 3 1 5 0 64.009 -0.660 0.659 -1.407 0.308
C1 C2 #6 C3 #7 C4 3 2 2 3 0 0.141 0.000 0.000 12.000 0.000
C1 C6 #10 C5 #9 C4 3 1 1 3 0 1.832 -0.694 0.443 0.000 -1.140
C1 C6 #10 C5 #9 C10 3 1 1 1 0 -120.295 0.043 0.066 -0.156 0.143
C1 C6 #10 C5 #9 H5 3 1 1 5 0 123.922 -0.017 -0.256 0.058 0.000
C1 C6 #10 C7 #11 C8 3 1 1 2 0 57.707 0.001 0.000 0.000 0.300
C1 C6 #10 C7 #11 C11 3 1 1 1 0 159.936 0.020 0.066 -0.156 0.143
C1 C6 #10 C7 #11 H7 3 1 1 5 0 -73.717 -0.110 -0.256 0.058 0.000
C2 C1 #5 C6 #10 C5 2 3 1 1 2 -13.111 0.336 0.000 0.500 0.350
C2 C1 #5 C6 #10 C7 2 3 1 1 2 -132.383 0.587 0.000 0.500 0.350
C2 C3 #7 C4 #8 C5 2 2 3 1 1 -12.029 -0.694 -0.325 1.553 -0.487
C3 C2 #6 C1 #5 C6 2 2 3 1 1 12.759 -0.680 -0.325 1.553 -0.487
C3 C4 #8 C5 #9 C6 2 3 1 1 2 10.378 0.341 0.000 0.500 0.350
C3 C4 #8 C5 #9 C10 2 3 1 1 2 127.799 0.648 0.000 0.500 0.350
C3 C4 #8 C5 #9 H5 2 3 1 5 2 -114.346 0.112 0.000 0.000 0.115
C4 C3 #7 C2 #6 H2 3 2 2 5 0 -177.864 0.017 0.000 12.000 0.000
C4 C5 #9 C6 #10 C7 3 1 1 1 0 125.952 0.051 0.066 -0.156 0.143
C4 C5 #9 C10 #14 C9 3 1 1 2 0 -62.348 0.001 0.000 0.000 0.300
C4 C5 #9 C10 #14 C11 3 1 1 1 0 -165.283 0.011 0.066 -0.156 0.143
C4 C5 #9 C10 #14 H10 3 1 1 5 0 69.857 -0.121 -0.256 0.058 0.000
C5 C6 #10 C7 #11 C8 1 1 1 2 0 -69.402 0.219 -0.295 0.438 0.584
C5 C6 #10 C7 #11 C11 1 1 1 1 5 32.827 0.452 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H7 1 1 1 5 0 159.174 0.012 0.639 -0.630 0.264
C5 C10 #14 C9 #13 C8 1 1 2 2 0 -70.012 -0.132 -0.494 0.274 -0.630
C5 C10 #14 C9 #13 H9 1 1 2 5 0 109.362 0.356 0.075 0.000 0.358
C5 C10 #14 C11 #15 C7 1 1 1 1 5 58.142 -0.282 0.144 -0.547 1.126
C5 C10 #14 C11 #15 H11 1 1 1 5 0 175.606 0.001 0.639 -0.630 0.264
C5 C10 #14 C11 #15 H11_ 1 1 1 5 0 -60.139 0.005 0.639 -0.630 0.264
C6 C1 #5 C2 #6 H2 1 3 2 5 1 -169.111 0.060 0.213 1.728 -0.042
C6 C5 #9 C10 #14 C9 1 1 1 2 0 63.622 0.144 -0.295 0.438 0.584
C6 C5 #9 C10 #14 C11 1 1 1 1 5 -39.313 0.207 0.144 -0.547 1.126
C6 C5 #9 C10 #14 H10 1 1 1 5 0 -164.173 0.008 0.639 -0.630 0.264
C6 C7 #11 C8 #12 C9 1 1 2 2 0 68.703 -0.131 -0.494 0.274 -0.630
C6 C7 #11 C8 #12 H8 1 1 2 5 0 -108.862 0.354 0.075 0.000 0.358
C6 C7 #11 C11 #15 C10 1 1 1 1 5 -55.788 -0.248 0.144 -0.547 1.126
C6 C7 #11 C11 #15 H11 1 1 1 5 0 -173.313 0.002 0.639 -0.630 0.264
C6 C7 #11 C11 #15 H11_ 1 1 1 5 0 61.751 -0.018 0.639 -0.630 0.264
C7 C6 #10 C5 #9 C10 1 1 1 1 5 3.825 1.256 0.144 -0.547 1.126
C7 C6 #10 C5 #9 H5 1 1 1 5 0 -111.959 -0.089 0.639 -0.630 0.264
C7 C8 #12 C9 #13 C10 1 2 2 1 5 1.270 0.006 0.000 12.000 0.000
C7 C8 #12 C9 #13 H9 1 2 2 5 0 -178.093 0.013 0.000 12.000 0.000
C7 C11 #15 C10 #14 C9 1 1 1 2 5 -53.882 -0.325 0.200 -0.800 1.500
C7 C11 #15 C10 #14 H10 1 1 1 5 0 -176.147 0.001 0.639 -0.630 0.264
C8 C7 #11 C11 #15 C10 2 1 1 1 5 54.408 -0.339 0.200 -0.800 1.500
C8 C7 #11 C11 #15 H11 2 1 1 5 0 -63.118 -0.093 0.321 -0.411 0.144
C8 C7 #11 C11 #15 H11_ 2 1 1 5 0 171.946 0.000 0.321 -0.411 0.144
C8 C9 #13 C10 #14 C11 2 2 1 1 5 34.573 -0.248 0.000 0.000 -0.650
C8 C9 #13 C10 #14 H10 2 2 1 5 0 157.010 -0.214 0.501 -0.410 -0.535
C9 C8 #12 C7 #11 C11 2 2 1 1 5 -36.469 -0.217 0.000 0.000 -0.650
C9 C8 #12 C7 #11 H7 2 2 1 5 0 -158.277 -0.194 0.501 -0.410 -0.535
C9 C10 #14 C5 #9 H5 2 1 1 5 0 -178.685 0.000 0.321 -0.411 0.144
C9 C10 #14 C11 #15 H11 2 1 1 5 0 63.582 -0.096 0.321 -0.411 0.144
C9 C10 #14 C11 #15 H11_ 2 1 1 5 0 -172.163 0.000 0.321 -0.411 0.144
C10 C9 #13 C8 #12 H8 1 2 2 5 0 178.790 0.005 0.000 12.000 0.000
C10 C11 #15 C7 #11 H7 1 1 1 5 0 176.075 0.001 0.639 -0.630 0.264
C11 C7 #11 C8 #12 H8 1 1 2 5 0 145.966 0.223 0.075 0.000 0.358
C11 C10 #14 C5 #9 H5 1 1 1 5 0 78.380 -0.164 0.639 -0.630 0.264
C11 C10 #14 C9 #13 H9 1 1 2 5 0 -146.052 0.222 0.075 0.000 0.358
H7 C7 #11 C8 #12 H8 5 1 2 5 0 24.159 -0.403 -0.523 -0.228 0.208
H7 C7 #11 C11 #15 H11 5 1 1 5 0 58.549 -0.792 0.284 -1.386 0.314
H7 C7 #11 C11 #15 H11_ 5 1 1 5 0 -66.387 -0.956 0.284 -1.386 0.314
H10 C10 #14 C5 #9 H5 5 1 1 5 0 -46.480 -0.451 0.284 -1.386 0.314
H10 C10 #14 C9 #13 H9 5 1 2 5 0 -23.616 -0.400 -0.523 -0.228 0.208
H10 C10 #14 C11 #15 H11 5 1 1 5 0 -58.683 -0.795 0.284 -1.386 0.314
H10 C10 #14 C11 #15 H11_ 5 1 1 5 0 65.572 -0.942 0.284 -1.386 0.314
H8 C8 #12 C9 #13 H9 5 2 2 5 0 -0.574 0.001 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.6166
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
10.159 20.948 53.247 -32.299 -10.789 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 BR2 #2 3.242 0.691 1.796 -1.106 9.918 4.013 0.138
O2 #4 BR1 #1 3.061 1.718 3.318 -1.601 5.020 4.013 0.138
C1 #5 BR1 #1 4.200 -0.157 0.146 -0.302 -3.188 4.175 0.157
C1 #5 O2 #4 4.145 -0.052 0.020 -0.071 -22.318 3.776 0.066
C2 #6 BR2 #2 3.777 0.016 0.729 -0.713 2.029 4.265 0.162
C2 #6 O2 #4 3.570 -0.029 0.194 -0.223 5.318 3.916 0.061
C3 #7 BR2 #2 4.256 -0.162 0.166 -0.328 -2.207 4.265 0.162
C3 #7 O1 #3 3.540 -0.020 0.215 -0.235 -4.920 3.916 0.061
C4 #8 BR2 #2 3.989 -0.144 0.280 -0.423 -7.014 4.175 0.157
C4 #8 O1 #3 4.139 -0.052 0.020 -0.072 -22.349 3.776 0.066
C4 #8 C1 #5 2.923 1.392 2.396 -1.004 20.490 3.984 0.068
C5 #9 BR1 #1 4.291 -0.149 0.103 -0.253 -0.385 4.157 0.156
C5 #9 O1 #3 3.752 -0.067 0.065 -0.132 -2.277 3.747 0.067
C5 #9 C2 #6 2.953 1.587 2.653 -1.066 -0.686 4.075 0.067
C6 #10 BR1 #1 4.829 -0.094 0.022 -0.116 -2.179 4.157 0.156
C6 #10 O2 #4 3.732 -0.067 0.070 -0.137 -10.924 3.747 0.067
C6 #10 C3 #7 2.959 1.552 2.605 -1.054 2.996 4.075 0.067
C7 #11 O1 #3 2.982 0.431 1.016 -0.585 -6.470 3.747 0.067
C7 #11 C2 #6 3.764 -0.043 0.180 -0.223 -1.224 4.075 0.067
C7 #11 C3 #7 4.161 -0.065 0.051 -0.116 1.356 4.075 0.067
C7 #11 C4 #8 3.628 -0.037 0.204 -0.240 4.628 3.961 0.068
C8 #12 BR2 #2 4.250 -0.162 0.169 -0.331 3.839 4.265 0.162
C8 #12 O1 #3 3.352 0.075 0.410 -0.335 16.034 3.916 0.061
C8 #12 O2 #4 4.403 -0.043 0.013 -0.056 12.249 3.916 0.061
C8 #12 C1 #5 2.936 1.810 2.960 -1.149 -11.888 4.095 0.067
C8 #12 C2 #6 3.804 -0.027 0.229 -0.256 3.367 4.193 0.068
C8 #12 C3 #7 4.077 -0.066 0.097 -0.163 -2.885 4.193 0.068
C8 #12 C4 #8 3.624 0.008 0.305 -0.297 -12.884 4.095 0.067
C8 #12 C5 #9 2.904 1.931 3.119 -1.188 -1.482 4.075 0.067
C9 #13 BR2 #2 4.694 -0.126 0.047 -0.172 4.640 4.265 0.162
C9 #13 O1 #3 4.256 -0.050 0.021 -0.070 12.668 3.916 0.061
C9 #13 O2 #4 3.458 0.011 0.285 -0.274 15.551 3.916 0.061
C9 #13 C1 #5 3.506 0.082 0.450 -0.367 -13.310 4.095 0.067
C9 #13 C2 #6 3.987 -0.060 0.128 -0.188 3.215 4.193 0.068
C9 #13 C3 #7 3.804 -0.027 0.229 -0.256 -3.089 4.193 0.068
C9 #13 C4 #8 2.997 1.421 2.429 -1.008 -11.651 4.095 0.067
C9 #13 C6 #10 2.855 2.333 3.657 -1.324 -7.191 4.075 0.067
C10 #14 BR2 #2 3.889 -0.120 0.361 -0.481 -2.010 4.157 0.156
C10 #14 O2 #4 2.937 0.552 1.198 -0.646 -6.568 3.747 0.067
C10 #14 C1 #5 3.576 -0.021 0.243 -0.264 4.695 3.961 0.068
C10 #14 C2 #6 4.097 -0.066 0.062 -0.128 -1.501 4.075 0.067
C10 #14 C3 #7 3.738 -0.037 0.196 -0.234 1.130 4.075 0.067
C11 #15 BR2 #2 3.402 0.609 1.755 -1.146 0.000 4.157 0.156
C11 #15 C1 #5 3.762 -0.060 0.130 -0.190 0.000 3.961 0.068
C11 #15 C4 #8 3.748 -0.058 0.136 -0.194 0.000 3.961 0.068
H2 #16 BR1 #1 2.938 0.804 1.491 -0.686 -1.375 3.900 0.055
H2 #16 O1 #3 2.514 0.419 0.824 -0.405 -8.305 3.280 0.036
H2 #16 C4 #8 3.470 -0.025 0.049 -0.074 5.250 3.633 0.027
H2 #16 C6 #10 3.521 -0.028 0.037 -0.065 3.044 3.599 0.028
H7 #17 BR2 #2 3.025 0.535 1.105 -0.570 0.000 3.900 0.055
H7 #17 O1 #3 3.029 -0.023 0.098 -0.121 0.000 3.280 0.036
H7 #17 C1 #5 3.012 0.081 0.267 -0.185 0.000 3.633 0.027
H7 #17 C5 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028
H7 #17 C9 #13 3.254 0.028 0.162 -0.133 0.000 3.793 0.025
H7 #17 C10 #14 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H10 #18 O2 #4 2.901 0.005 0.166 -0.161 0.000 3.280 0.036
H10 #18 C4 #8 2.945 0.129 0.344 -0.215 0.000 3.633 0.027
H10 #18 C6 #10 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028
H10 #18 C7 #11 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028
H10 #18 C8 #12 3.250 0.029 0.164 -0.134 0.000 3.793 0.025
H5 #19 BR2 #2 2.740 1.861 2.932 -1.071 0.000 3.900 0.055
H5 #19 O2 #4 2.673 0.153 0.426 -0.273 0.000 3.280 0.036
H5 #19 C1 #5 3.367 -0.019 0.072 -0.090 0.000 3.633 0.027
H5 #19 C2 #6 3.675 -0.024 0.037 -0.060 0.000 3.793 0.025
H5 #19 C3 #7 3.228 0.037 0.178 -0.140 0.000 3.793 0.025
H5 #19 C7 #11 3.124 0.020 0.161 -0.141 0.000 3.599 0.028
H5 #19 C8 #12 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H5 #19 C9 #13 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H5 #19 C11 #15 2.740 0.358 0.687 -0.329 0.000 3.599 0.028
H5 #19 H10 #18 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
H8 #20 O1 #3 3.391 -0.035 0.024 -0.058 -8.252 3.280 0.036
H8 #20 C1 #5 3.309 -0.013 0.088 -0.101 7.335 3.633 0.027
H8 #20 C5 #9 3.883 -0.024 0.010 -0.034 0.773 3.599 0.028
H8 #20 C6 #10 3.267 -0.011 0.094 -0.105 3.277 3.599 0.028
H8 #20 C10 #14 3.360 -0.021 0.067 -0.088 1.514 3.599 0.028
H8 #20 C11 #15 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H8 #20 H7 #17 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H9 #21 O2 #4 3.545 -0.030 0.013 -0.043 -7.897 3.280 0.036
H9 #21 C4 #8 3.376 -0.019 0.069 -0.089 7.191 3.633 0.027
H9 #21 C5 #9 3.299 -0.016 0.084 -0.099 0.680 3.599 0.028
H9 #21 C6 #10 3.826 -0.025 0.013 -0.038 3.739 3.599 0.028
H9 #21 C7 #11 3.361 -0.021 0.066 -0.088 1.514 3.599 0.028
H9 #21 C11 #15 3.298 -0.015 0.084 -0.099 0.000 3.599 0.028
H9 #21 H10 #18 2.630 0.002 0.097 -0.095 0.000 2.970 0.022
H9 #21 H8 #20 2.645 -0.001 0.091 -0.092 2.080 2.970 0.022
H11 #22 BR2 #2 4.384 -0.039 0.012 -0.051 0.000 3.900 0.055
H11 #22 C5 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028
H11 #22 C6 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H11 #22 C8 #12 2.578 1.184 1.778 -0.593 0.000 3.793 0.025
H11 #22 C9 #13 2.589 1.131 1.708 -0.577 0.000 3.793 0.025
H11 #22 H7 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H11 #22 H10 #18 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H11_ #23 BR2 #2 3.010 0.576 1.164 -0.588 0.000 3.900 0.055
H11_ #23 C5 #9 2.626 0.619 1.050 -0.431 0.000 3.599 0.028
H11_ #23 C6 #10 2.679 0.482 0.862 -0.380 0.000 3.599 0.028
H11_ #23 C8 #12 3.320 0.011 0.128 -0.117 0.000 3.793 0.025
H11_ #23 C9 #13 3.318 0.011 0.129 -0.118 0.000 3.793 0.025
H11_ #23 H7 #17 2.675 -0.006 0.080 -0.085 0.000 2.970 0.022
H11_ #23 H10 #18 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022
H11_ #23 H5 #19 2.543 0.026 0.145 -0.118 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COMKAQ
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1
C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20
C7 #9 4 N1 #10 42 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR
C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R
C7 #9 CSP N1 #10 NSP H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.667 O1 #2 -0.570 O2 #3 -0.430 C2 #4 0.280
C3 #5 0.000 C4 #6 0.000 C5 #7 0.181 C6 #8 0.053
C7 #9 0.376 N1 #10 -0.557 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 N1 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -7.61770
Bond Stretching 0.66551
Angle Bending 6.85843
Out-of-Plane Bending 0.00041
Stretch-Bend -0.41025
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 7.26146
Total Torsion 7.26146
Nonbonded
vdW Repulsion 15.51645
vdW Attraction -11.23105
Net vdW 4.28540
Electrostatic -26.27867
RMS gradient = 3.02E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 3 7 0 1.222 1.222 0.000 0.000 12.950
C1 #1 O2 #3 3 6 0 1.367 1.355 0.012 0.062 5.801
C1 #1 C6 #8 3 20 0 1.540 1.530 0.010 0.021 3.298
O2 #3 C2 #4 6 1 0 1.438 1.418 0.020 0.146 5.047
C2 #4 C3 #5 1 20 0 1.519 1.504 0.015 0.074 4.650
C2 #4 H1 #11 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #4 H2 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 C4 #6 20 20 0 1.547 1.526 0.021 0.112 3.663
C3 #5 C6 #8 20 20 0 1.535 1.526 0.009 0.023 3.663
C3 #5 H3 #13 20 5 0 1.095 1.093 0.002 0.001 4.852
C4 #6 C5 #7 20 20 0 1.546 1.526 0.020 0.098 3.663
C4 #6 H4 #14 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #6 H5 #15 20 5 0 1.097 1.093 0.004 0.005 4.852
C5 #7 C6 #8 20 20 0 1.543 1.526 0.017 0.071 3.663
C5 #7 C7 #9 20 4 0 1.445 1.436 0.009 0.028 5.178
C5 #7 H6 #16 20 5 0 1.100 1.093 0.007 0.015 4.852
C6 #8 H7 #17 20 5 0 1.097 1.093 0.004 0.005 4.852
C7 #9 N1 #10 4 42 0 1.159 1.160 -0.001 0.000 16.582
TOTAL BOND STRAIN ENERGY = 0.6655
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 123.014 124.425 -1.411 0.051 1.155
O1 C1 #1 C6 7 3 20 0 128.241 129.492 -1.251 0.025 0.713
O2 C1 #1 C6 6 3 20 0 108.745 113.581 -4.836 0.626 1.182
C1 O2 #3 C2 3 6 1 0 110.458 108.055 2.403 0.115 0.923
O2 C2 #4 C3 6 1 20 0 109.169 108.202 0.967 0.026 1.293
O2 C2 #4 H1 6 1 5 0 107.554 108.577 -1.023 0.018 0.781
O2 C2 #4 H2 6 1 5 0 108.892 108.577 0.315 0.002 0.781
C3 C2 #4 H1 20 1 5 0 111.143 111.000 0.143 0.000 0.706
C3 C2 #4 H2 20 1 5 0 111.677 111.000 0.677 0.007 0.706
H1 C2 #4 H2 5 1 5 0 108.294 108.836 -0.542 0.003 0.516
C2 C3 #5 C4 1 20 20 0 117.437 113.313 4.124 0.182 0.502
C2 C3 #5 C6 1 20 20 0 101.966 113.313 -11.347 1.529 0.502
C2 C3 #5 H3 1 20 5 0 115.767 114.057 1.710 0.026 0.417
C4 C3 #5 C6 20 20 20 4 88.271 90.294 -2.023 0.105 1.149
C4 C3 #5 H3 20 20 5 0 114.147 113.940 0.207 0.001 0.564
C6 C3 #5 H3 20 20 5 0 115.327 113.940 1.387 0.024 0.564
C3 C4 #6 C5 20 20 20 4 88.274 90.294 -2.020 0.104 1.149
C3 C4 #6 H4 20 20 5 0 114.895 113.940 0.955 0.011 0.564
C3 C4 #6 H5 20 20 5 0 114.348 113.940 0.408 0.002 0.564
C5 C4 #6 H4 20 20 5 0 114.903 113.940 0.963 0.011 0.564
C5 C4 #6 H5 20 20 5 0 115.146 113.940 1.206 0.018 0.564
H4 C4 #6 H5 5 20 5 0 108.397 109.107 -0.710 0.005 0.439
C4 C5 #7 C6 20 20 20 4 88.059 90.294 -2.235 0.128 1.149
C4 C5 #7 C7 20 20 4 0 115.678 115.312 0.366 0.003 0.920
C4 C5 #7 H6 20 20 5 0 111.310 113.940 -2.630 0.087 0.564
C6 C5 #7 C7 20 20 4 0 117.501 115.312 2.189 0.095 0.920
C6 C5 #7 H6 20 20 5 0 111.000 113.940 -2.940 0.109 0.564
C7 C5 #7 H6 4 20 5 0 111.366 115.078 -3.712 0.181 0.584
C1 C6 #8 C3 3 20 20 0 105.901 118.273 -12.372 3.095 0.849
C1 C6 #8 C5 3 20 20 0 120.977 118.273 2.704 0.134 0.849
C1 C6 #8 H7 3 20 5 0 111.273 112.989 -1.716 0.041 0.624
C3 C6 #8 C5 20 20 20 4 88.799 90.294 -1.495 0.057 1.149
C3 C6 #8 H7 20 20 5 0 114.028 113.940 0.088 0.000 0.564
C5 C6 #8 H7 20 20 5 0 113.550 113.940 -0.390 0.002 0.564
C5 C7 #9 N1 20 4 42 0 178.128 180.000 -1.872 0.036 0.469
TOTAL ANGLE STRAIN ENERGY = 6.8584
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 123.014 -1.411 0.000 0.001 0.578
O2 C1 #1 O1 6 3 7 0 123.014 -1.411 0.012 -0.022 0.494
O1 C1 #1 C6 7 3 20 0 128.241 -1.251 0.000 0.001 0.865
C6 C1 #1 O1 20 3 7 0 128.241 -1.251 0.010 0.005 -0.181
O2 C1 #1 C6 6 3 20 0 108.745 -4.836 0.012 -0.045 0.300
C6 C1 #1 O2 20 3 6 0 108.745 -4.836 0.010 -0.035 0.300
C1 O2 #3 C2 3 6 1 0 110.458 2.403 0.012 0.019 0.252
C2 O2 #3 C1 1 6 3 0 110.458 2.403 0.020 -0.019 -0.153
O2 C2 #4 C3 6 1 20 0 109.169 0.967 0.020 0.015 0.300
C3 C2 #4 O2 20 1 6 0 109.169 0.967 0.015 0.011 0.300
O2 C2 #4 H1 6 1 5 0 107.554 -1.023 0.020 -0.023 0.436
H1 C2 #4 O2 5 1 6 0 107.554 -1.023 0.002 0.000 0.013
O2 C2 #4 H2 6 1 5 0 108.892 0.315 0.020 0.007 0.436
H2 C2 #4 O2 5 1 6 0 108.892 0.315 0.001 0.000 0.013
C3 C2 #4 H1 20 1 5 0 111.143 0.143 0.015 0.002 0.327
H1 C2 #4 C3 5 1 20 0 111.143 0.143 0.002 0.000 0.069
C3 C2 #4 H2 20 1 5 0 111.677 0.677 0.015 0.008 0.327
H2 C2 #4 C3 5 1 20 0 111.677 0.677 0.001 0.000 0.069
H1 C2 #4 H2 5 1 5 0 108.294 -0.542 0.002 0.000 0.115
H2 C2 #4 H1 5 1 5 0 108.294 -0.542 0.001 0.000 0.115
C2 C3 #5 C4 1 20 20 0 117.437 4.124 0.015 0.028 0.179
C4 C3 #5 C2 20 20 1 0 117.437 4.124 0.021 0.001 0.004
C2 C3 #5 C6 1 20 20 0 101.966 -11.347 0.015 -0.077 0.179
C6 C3 #5 C2 20 20 1 0 101.966 -11.347 0.009 -0.001 0.004
C2 C3 #5 H3 1 20 5 0 115.767 1.710 0.015 0.019 0.290
H3 C3 #5 C2 5 20 1 0 115.767 1.710 0.002 0.001 0.098
C4 C3 #5 C6 20 20 20 4 88.271 -2.023 0.021 -0.030 0.283
C6 C3 #5 C4 20 20 20 4 88.271 -2.023 0.009 -0.014 0.283
C4 C3 #5 H3 20 20 5 0 114.147 0.207 0.021 0.001 0.079
H3 C3 #5 C4 5 20 20 0 114.147 0.207 0.002 0.000 0.101
C6 C3 #5 H3 20 20 5 0 115.327 1.387 0.009 0.003 0.079
H3 C3 #5 C6 5 20 20 0 115.327 1.387 0.002 0.001 0.101
C3 C4 #6 C5 20 20 20 4 88.274 -2.020 0.021 -0.030 0.283
C5 C4 #6 C3 20 20 20 4 88.274 -2.020 0.020 -0.028 0.283
C3 C4 #6 H4 20 20 5 0 114.895 0.955 0.021 0.004 0.079
H4 C4 #6 C3 5 20 20 0 114.895 0.955 0.001 0.000 0.101
C3 C4 #6 H5 20 20 5 0 114.348 0.408 0.021 0.002 0.079
H5 C4 #6 C3 5 20 20 0 114.348 0.408 0.004 0.000 0.101
C5 C4 #6 H4 20 20 5 0 114.903 0.963 0.020 0.004 0.079
H4 C4 #6 C5 5 20 20 0 114.903 0.963 0.001 0.000 0.101
C5 C4 #6 H5 20 20 5 0 115.146 1.206 0.020 0.005 0.079
H5 C4 #6 C5 5 20 20 0 115.146 1.206 0.004 0.001 0.101
H4 C4 #6 H5 5 20 5 0 108.397 -0.710 0.001 0.000 0.182
H5 C4 #6 H4 5 20 5 0 108.397 -0.710 0.004 -0.001 0.182
C4 C5 #7 C6 20 20 20 4 88.059 -2.235 0.020 -0.031 0.283
C6 C5 #7 C4 20 20 20 4 88.059 -2.235 0.017 -0.027 0.283
C4 C5 #7 C7 20 20 4 0 115.678 0.366 0.020 0.005 0.300
C7 C5 #7 C4 4 20 20 0 115.678 0.366 0.009 0.002 0.300
C4 C5 #7 H6 20 20 5 0 111.310 -2.630 0.020 -0.010 0.079
H6 C5 #7 C4 5 20 20 0 111.310 -2.630 0.007 -0.004 0.101
C6 C5 #7 C7 20 20 4 0 117.501 2.189 0.017 0.028 0.300
C7 C5 #7 C6 4 20 20 0 117.501 2.189 0.009 0.014 0.300
C6 C5 #7 H6 20 20 5 0 111.000 -2.940 0.017 -0.010 0.079
H6 C5 #7 C6 5 20 20 0 111.000 -2.940 0.007 -0.005 0.101
C7 C5 #7 H6 4 20 5 0 111.366 -3.712 0.009 -0.025 0.300
H6 C5 #7 C7 5 20 4 0 111.366 -3.712 0.007 -0.006 0.100
C1 C6 #8 C3 3 20 20 0 105.901 -12.372 0.010 -0.090 0.300
C3 C6 #8 C1 20 20 3 0 105.901 -12.372 0.009 -0.088 0.300
C1 C6 #8 C5 3 20 20 0 120.977 2.704 0.010 0.020 0.300
C5 C6 #8 C1 20 20 3 0 120.977 2.704 0.017 0.034 0.300
C1 C6 #8 H7 3 20 5 0 111.273 -1.716 0.010 0.002 -0.049
H7 C6 #8 C1 5 20 3 0 111.273 -1.716 0.004 -0.003 0.171
C3 C6 #8 C5 20 20 20 4 88.799 -1.495 0.009 -0.010 0.283
C5 C6 #8 C3 20 20 20 4 88.799 -1.495 0.017 -0.018 0.283
C3 C6 #8 H7 20 20 5 0 114.028 0.088 0.009 0.000 0.079
H7 C6 #8 C3 5 20 20 0 114.028 0.088 0.004 0.000 0.101
C5 C6 #8 H7 20 20 5 0 113.550 -0.390 0.017 -0.001 0.079
H7 C6 #8 C5 5 20 20 0 113.550 -0.390 0.004 0.000 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4102
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C6 #8 7 3 6 20 0.214 0.000 0.141
O1 C1 C6 O2 #3 7 3 20 6 -0.229 0.000 0.141
O2 C1 C6 O1 #2 6 3 20 7 0.190 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0004
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #3 C2 #4 C3 3 6 1 20 5 -17.323 0.305 0.000 -0.200 0.400
C1 O2 #3 C2 #4 H1 3 6 1 5 0 103.373 -0.030 0.572 0.000 -0.304
C1 O2 #3 C2 #4 H2 3 6 1 5 0 -139.483 -0.163 0.572 0.000 -0.304
C1 C6 #8 C3 #5 C2 3 20 20 1 5 -15.031 0.201 0.000 0.000 0.236
C1 C6 #8 C3 #5 C4 3 20 20 20 0 102.668 0.000 0.000 0.000 0.000
C1 C6 #8 C3 #5 H3 3 20 20 5 0 -141.324 0.060 0.000 0.000 0.083
C1 C6 #8 C5 #7 C4 3 20 20 20 0 -88.570 0.000 0.000 0.000 0.000
C1 C6 #8 C5 #7 C7 3 20 20 4 0 29.539 0.102 0.000 0.000 0.200
C1 C6 #8 C5 #7 H6 3 20 20 5 0 159.314 0.022 0.000 0.000 0.083
O1 C1 #1 O2 #3 C2 7 3 6 1 0 -172.951 0.079 0.682 7.184 -0.935
O1 C1 #1 C6 #8 C3 7 3 20 20 0 -174.344 0.000 0.000 0.000 0.000
O1 C1 #1 C6 #8 C5 7 3 20 20 0 -75.972 0.000 0.000 0.000 0.000
O1 C1 #1 C6 #8 H7 7 3 20 5 0 61.236 0.000 0.000 0.000 -0.131
O2 C1 #1 C6 #8 C3 6 3 20 20 0 5.897 -0.293 0.000 0.000 -0.300
O2 C1 #1 C6 #8 C5 6 3 20 20 0 104.269 -0.252 0.000 0.000 -0.300
O2 C1 #1 C6 #8 H7 6 3 20 5 0 -118.522 -0.300 0.000 0.000 -0.300
O2 C2 #4 C3 #5 C4 6 1 20 20 0 -74.680 0.049 0.000 0.000 0.350
O2 C2 #4 C3 #5 C6 6 1 20 20 5 19.637 0.265 0.000 0.000 0.350
O2 C2 #4 C3 #5 H3 6 1 20 5 0 145.642 0.215 0.000 0.000 0.350
C2 O2 #3 C1 #1 C6 1 6 3 20 5 6.823 0.051 0.000 3.600 0.000
C2 C3 #5 C4 #6 C5 1 20 20 20 0 121.851 0.079 -0.063 -0.064 0.140
C2 C3 #5 C4 #6 H4 1 20 20 5 0 -121.377 0.422 0.067 0.081 0.347
C2 C3 #5 C4 #6 H5 1 20 20 5 0 4.916 0.409 0.067 0.081 0.347
C2 C3 #5 C6 #8 C5 1 20 20 20 0 -136.990 0.076 -0.063 -0.064 0.140
C2 C3 #5 C6 #8 H7 1 20 20 5 0 107.656 0.409 0.067 0.081 0.347
C3 C4 #6 C5 #7 C6 20 20 20 20 4 -19.166 0.000 0.000 0.000 0.000
C3 C4 #6 C5 #7 C7 20 20 20 4 0 -138.925 0.155 0.000 0.000 0.200
C3 C4 #6 C5 #7 H6 20 20 20 5 0 92.652 0.148 -0.057 0.000 0.307
C3 C6 #8 C5 #7 C4 20 20 20 20 4 19.311 0.000 0.000 0.000 0.000
C3 C6 #8 C5 #7 C7 20 20 20 4 0 137.420 0.161 0.000 0.000 0.200
C3 C6 #8 C5 #7 H6 20 20 20 5 0 -92.805 0.149 -0.057 0.000 0.307
C4 C3 #5 C2 #4 H1 20 20 1 5 0 166.844 0.041 0.000 0.000 0.361
C4 C3 #5 C2 #4 H2 20 20 1 5 0 45.788 0.048 0.000 0.000 0.361
C4 C3 #5 C6 #8 C5 20 20 20 20 4 -19.291 0.000 0.000 0.000 0.000
C4 C3 #5 C6 #8 H7 20 20 20 5 0 -134.646 0.256 -0.057 0.000 0.307
C4 C5 #7 C6 #8 H7 20 20 20 5 0 135.105 0.253 -0.057 0.000 0.307
C5 C4 #6 C3 #5 C6 20 20 20 20 4 19.257 0.000 0.000 0.000 0.000
C5 C4 #6 C3 #5 H3 20 20 20 5 0 -97.838 0.190 -0.057 0.000 0.307
C5 C6 #8 C3 #5 H3 20 20 20 5 0 96.717 0.181 -0.057 0.000 0.307
C6 C3 #5 C2 #4 H1 20 20 1 5 0 -98.839 0.261 0.000 0.000 0.361
C6 C3 #5 C2 #4 H2 20 20 1 5 0 140.105 0.270 0.000 0.000 0.361
C6 C3 #5 C4 #6 H4 20 20 20 5 0 136.029 0.248 -0.057 0.000 0.307
C6 C3 #5 C4 #6 H5 20 20 20 5 0 -97.678 0.189 -0.057 0.000 0.307
C6 C5 #7 C4 #6 H4 20 20 20 5 0 -135.931 0.249 -0.057 0.000 0.307
C6 C5 #7 C4 #6 H5 20 20 20 5 0 97.034 0.184 -0.057 0.000 0.307
C7 C5 #7 C4 #6 H4 4 20 20 5 0 104.310 0.168 0.000 0.000 0.200
C7 C5 #7 C4 #6 H5 4 20 20 5 0 -22.725 0.137 0.000 0.000 0.200
C7 C5 #7 C6 #8 H7 4 20 20 5 0 -106.786 0.177 0.000 0.000 0.200
H1 C2 #4 C3 #5 H3 5 1 20 5 0 27.166 0.197 0.000 0.000 0.344
H2 C2 #4 C3 #5 H3 5 1 20 5 0 -93.890 0.207 0.000 0.000 0.344
H3 C3 #5 C4 #6 H4 5 20 20 5 0 18.934 0.328 0.000 0.000 0.424
H3 C3 #5 C4 #6 H5 5 20 20 5 0 145.227 0.264 0.000 0.000 0.424
H3 C3 #5 C6 #8 H7 5 20 20 5 0 -18.637 0.331 0.000 0.000 0.424
H4 C4 #6 C5 #7 H6 5 20 20 5 0 -24.113 0.276 0.000 0.000 0.424
H5 C4 #6 C5 #7 H6 5 20 20 5 0 -151.148 0.199 0.000 0.000 0.424
H6 C5 #7 C6 #8 H7 5 20 20 5 0 22.989 0.288 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 7.2615
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.993 4.285 15.516 -11.231 -26.279 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #2 3.469 -0.045 0.175 -0.220 -11.294 3.747 0.067
C3 #5 O1 #2 3.647 -0.065 0.094 -0.159 0.000 3.747 0.067
C4 #6 C1 #1 3.039 0.772 1.526 -0.754 0.000 3.961 0.068
C4 #6 O1 #2 4.055 -0.055 0.024 -0.079 0.000 3.747 0.067
C4 #6 O2 #3 3.171 0.142 0.561 -0.419 0.000 3.771 0.068
C5 #7 O1 #2 3.406 -0.029 0.219 -0.248 -7.435 3.747 0.067
C5 #7 O2 #3 3.458 -0.038 0.201 -0.239 -5.525 3.771 0.068
C5 #7 C2 #4 3.353 0.100 0.485 -0.386 3.709 3.938 0.068
C7 #9 C1 #1 3.075 0.960 1.790 -0.830 19.993 4.073 0.067
C7 #9 O1 #2 3.350 0.060 0.387 -0.326 -20.935 3.889 0.062
C7 #9 O2 #3 4.000 -0.062 0.047 -0.109 -13.261 3.909 0.064
C7 #9 C2 #4 4.309 -0.059 0.030 -0.089 8.023 4.053 0.067
C7 #9 C3 #5 3.412 0.137 0.547 -0.410 0.000 4.053 0.067
N1 #10 C1 #1 3.804 -0.067 0.108 -0.175 -32.015 3.938 0.070
N1 #10 O1 #2 3.766 -0.069 0.059 -0.128 27.631 3.717 0.070
N1 #10 C3 #5 4.508 -0.044 0.011 -0.055 0.000 3.914 0.070
N1 #10 C4 #6 3.552 -0.028 0.235 -0.263 0.000 3.914 0.070
N1 #10 C6 #8 3.602 -0.042 0.198 -0.240 -2.014 3.914 0.070
H1 #11 C1 #1 2.898 0.172 0.410 -0.238 0.000 3.633 0.027
H1 #11 C4 #6 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028
H1 #11 C6 #8 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H2 #12 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027
H2 #12 C4 #6 2.814 0.242 0.518 -0.277 0.000 3.599 0.028
H2 #12 C6 #8 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H3 #13 C1 #1 3.368 -0.019 0.071 -0.090 0.000 3.633 0.027
H3 #13 O2 #3 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035
H3 #13 C5 #7 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H3 #13 H1 #11 2.436 0.080 0.236 -0.156 0.000 2.970 0.022
H3 #13 H2 #12 2.810 -0.019 0.043 -0.062 0.000 2.970 0.022
H4 #14 C2 #4 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028
H4 #14 C6 #8 3.063 0.042 0.202 -0.160 0.000 3.599 0.028
H4 #14 C7 #9 3.202 0.038 0.181 -0.143 0.000 3.763 0.025
H4 #14 H3 #13 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H5 #15 C1 #1 3.122 0.030 0.177 -0.147 0.000 3.633 0.027
H5 #15 O2 #3 3.021 -0.015 0.117 -0.132 0.000 3.325 0.035
H5 #15 C2 #4 2.724 0.388 0.729 -0.341 0.000 3.599 0.028
H5 #15 C6 #8 2.753 0.335 0.653 -0.319 0.000 3.599 0.028
H5 #15 C7 #9 2.693 0.692 1.127 -0.435 0.000 3.763 0.025
H5 #15 N1 #10 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030
H5 #15 H2 #12 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H5 #15 H3 #13 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H6 #16 C1 #1 3.575 -0.027 0.034 -0.061 0.000 3.633 0.027
H6 #16 C3 #5 2.682 0.476 0.853 -0.377 0.000 3.599 0.028
H6 #16 N1 #10 3.168 0.000 0.128 -0.128 0.000 3.563 0.030
H6 #16 H3 #13 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022
H6 #16 H4 #14 2.443 0.076 0.229 -0.154 0.000 2.970 0.022
H6 #16 H5 #15 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022
H7 #17 O1 #2 2.877 0.013 0.183 -0.170 0.000 3.280 0.036
H7 #17 O2 #3 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035
H7 #17 C2 #4 3.064 0.041 0.201 -0.160 0.000 3.599 0.028
H7 #17 C4 #6 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H7 #17 C7 #9 3.226 0.029 0.166 -0.137 0.000 3.763 0.025
H7 #17 H3 #13 2.471 0.059 0.201 -0.142 0.000 2.970 0.022
H7 #17 H6 #16 2.409 0.100 0.268 -0.168 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COMWOQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 63
C9 #9 64 C10 #10 3 O11 #11 7 H12 #12 23
H13 #13 5 H14 #14 5 H15 #15 5 H16 #16 5
H17 #17 5 H18 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 C5A
C9 #9 C5B C10 #10 C=OR O11 #11 O=CR H12 #12 HPYL
H13 #13 HC H14 #14 HC H15 #15 HC H16 #16 HC
H17 #17 HC H18 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.033 C2 #2 -0.302 C3 #3 -0.086 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.152
C9 #9 0.000 C10 #10 0.596 O11 #11 -0.570 H12 #12 0.270
H13 #13 0.150 H14 #14 0.150 H15 #15 0.150 H16 #16 0.150
H17 #17 0.150 H18 #18 0.060
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 O11 #11 0.000 H12 #12 0.000
H13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000
H17 #17 0.000 H18 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.05100
Bond Stretching 1.86589
Angle Bending 1.58326
Out-of-Plane Bending 0.00000
Stretch-Bend -0.79033
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 28.14646
vdW Attraction -14.53811
Net vdW 13.60836
Electrostatic 14.78383
RMS gradient = 1.85E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 39 63 0 1.370 1.364 0.006 0.016 6.301
N1 #1 C8 #8 39 63 0 1.375 1.364 0.011 0.054 6.301
N1 #1 H12 #12 39 23 0 1.011 1.012 -0.001 0.000 7.112
C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118
C2 #2 H13 #13 63 5 0 1.082 1.080 0.002 0.002 5.531
C3 #3 C9 #9 64 64 0 1.431 1.418 0.013 0.053 4.313
C3 #3 C10 #10 64 3 1 1.451 1.431 0.020 0.152 5.288
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.247 5.573
C4 #4 C9 #9 37 64 0 1.411 1.379 0.032 0.421 6.161
C4 #4 H14 #14 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.129 5.573
C5 #5 H15 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 C7 #7 37 37 0 1.398 1.374 0.024 0.217 5.573
C6 #6 H16 #16 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #7 C8 #8 37 63 0 1.400 1.372 0.028 0.333 6.095
C7 #7 H17 #17 37 5 0 1.085 1.084 0.001 0.000 5.306
C8 #8 C9 #9 63 64 0 1.396 1.377 0.019 0.181 7.118
C10 #10 O11 #11 3 7 0 1.227 1.222 0.005 0.026 12.950
C10 #10 H18 #18 3 5 0 1.103 1.101 0.002 0.002 4.650
TOTAL BOND STRAIN ENERGY = 1.8659
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.247 109.599 0.648 0.011 1.152
C2 N1 #1 H12 63 39 23 0 125.406 127.770 -2.364 0.069 0.551
C8 N1 #1 H12 63 39 23 0 124.348 127.770 -3.422 0.145 0.551
N1 C2 #2 C3 39 63 64 0 108.245 107.255 0.990 0.017 0.813
N1 C2 #2 H13 39 63 5 0 120.325 121.127 -0.802 0.009 0.617
C3 C2 #2 H13 64 63 5 0 131.430 131.721 -0.291 0.001 0.577
C2 C3 #3 C9 63 64 64 0 106.930 108.239 -1.309 0.033 0.866
C2 C3 #3 C10 63 64 3 1 124.613 124.890 -0.277 0.001 0.828
C9 C3 #3 C10 64 64 3 1 128.457 128.286 0.171 0.000 0.774
C5 C4 #4 C9 37 37 64 0 119.643 112.567 7.076 0.441 0.423
C5 C4 #4 H14 37 37 5 0 120.078 120.571 -0.493 0.003 0.563
C9 C4 #4 H14 64 37 5 0 120.280 121.446 -1.166 0.016 0.523
C4 C5 #5 C6 37 37 37 0 120.606 119.977 0.629 0.006 0.669
C4 C5 #5 H15 37 37 5 0 119.450 120.571 -1.121 0.016 0.563
C6 C5 #5 H15 37 37 5 0 119.944 120.571 -0.627 0.005 0.563
C5 C6 #6 C7 37 37 37 0 120.991 119.977 1.014 0.015 0.669
C5 C6 #6 H16 37 37 5 0 119.522 120.571 -1.049 0.014 0.563
C7 C6 #6 H16 37 37 5 0 119.487 120.571 -1.084 0.015 0.563
C6 C7 #7 C8 37 37 63 0 117.648 111.243 6.405 0.411 0.478
C6 C7 #7 H17 37 37 5 0 120.717 120.571 0.146 0.000 0.563
C8 C7 #7 H17 63 37 5 0 121.635 121.238 0.397 0.002 0.702
N1 C8 #8 C7 39 63 37 0 130.028 132.046 -2.018 0.092 1.011
N1 C8 #8 C9 39 63 64 0 107.164 107.255 -0.091 0.000 0.813
C7 C8 #8 C9 37 63 64 0 122.809 122.881 -0.072 0.000 0.679
C3 C9 #9 C4 64 64 37 0 134.282 136.087 -1.805 0.062 0.854
C3 C9 #9 C8 64 64 63 0 107.415 108.239 -0.824 0.013 0.866
C4 C9 #9 C8 37 64 63 0 118.303 117.966 0.337 0.002 0.906
C3 C10 #10 O11 64 3 7 1 124.453 124.133 0.320 0.002 1.071
C3 C10 #10 H18 64 3 5 1 115.178 117.000 -1.822 0.042 0.566
O11 C10 #10 H18 7 3 5 0 120.369 123.439 -3.070 0.141 0.670
TOTAL ANGLE STRAIN ENERGY = 1.5833
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.247 0.648 0.006 0.005 0.469
C8 N1 #1 C2 63 39 63 0 110.247 0.648 0.011 0.008 0.469
C2 N1 #1 H12 63 39 23 0 125.406 -2.364 0.006 -0.015 0.422
H12 N1 #1 C2 23 39 63 0 125.406 -2.364 -0.001 -0.001 -0.131
C8 N1 #1 H12 63 39 23 0 124.348 -3.422 0.011 -0.040 0.422
H12 N1 #1 C8 23 39 63 0 124.348 -3.422 -0.001 -0.001 -0.131
N1 C2 #2 C3 39 63 64 0 108.245 0.990 0.006 0.006 0.422
C3 C2 #2 N1 64 63 39 0 108.245 0.990 0.006 0.006 0.409
N1 C2 #2 H13 39 63 5 0 120.325 -0.802 0.006 -0.008 0.654
H13 C2 #2 N1 5 63 39 0 120.325 -0.802 0.002 0.000 0.009
C3 C2 #2 H13 64 63 5 0 131.430 -0.291 0.006 -0.002 0.370
H13 C2 #2 C3 5 63 64 0 131.430 -0.291 0.002 0.000 0.055
C2 C3 #3 C9 63 64 64 0 106.930 -1.309 0.006 -0.004 0.206
C9 C3 #3 C2 64 64 63 0 106.930 -1.309 0.013 -0.001 0.030
C2 C3 #3 C10 63 64 3 1 124.613 -0.277 0.006 -0.001 0.300
C10 C3 #3 C2 3 64 63 1 124.613 -0.277 0.020 -0.004 0.300
C9 C3 #3 C10 64 64 3 1 128.457 0.171 0.013 0.002 0.300
C10 C3 #3 C9 3 64 64 1 128.457 0.171 0.020 0.003 0.300
C5 C4 #4 C9 37 37 64 0 119.643 7.076 0.025 -0.104 -0.229
C9 C4 #4 C5 64 37 37 0 119.643 7.076 0.032 -0.129 -0.229
C5 C4 #4 H14 37 37 5 0 120.078 -0.493 0.025 -0.008 0.250
H14 C4 #4 C5 5 37 37 0 120.078 -0.493 0.003 -0.001 0.279
C9 C4 #4 H14 64 37 5 0 120.280 -1.166 0.032 -0.034 0.364
H14 C4 #4 C9 5 37 64 0 120.280 -1.166 0.003 -0.002 0.167
C4 C5 #5 C6 37 37 37 0 120.606 0.629 0.025 -0.017 -0.411
C6 C5 #5 C4 37 37 37 0 120.606 0.629 0.018 -0.012 -0.411
C4 C5 #5 H15 37 37 5 0 119.450 -1.121 0.025 -0.018 0.250
H15 C5 #5 C4 5 37 37 0 119.450 -1.121 0.003 -0.003 0.279
C6 C5 #5 H15 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250
H15 C5 #5 C6 5 37 37 0 119.944 -0.627 0.003 -0.001 0.279
C5 C6 #6 C7 37 37 37 0 120.991 1.014 0.018 -0.019 -0.411
C7 C6 #6 C5 37 37 37 0 120.991 1.014 0.024 -0.025 -0.411
C5 C6 #6 H16 37 37 5 0 119.522 -1.049 0.018 -0.012 0.250
H16 C6 #6 C5 5 37 37 0 119.522 -1.049 0.004 -0.003 0.279
C7 C6 #6 H16 37 37 5 0 119.487 -1.084 0.024 -0.016 0.250
H16 C6 #6 C7 5 37 37 0 119.487 -1.084 0.004 -0.003 0.279
C6 C7 #7 C8 37 37 63 0 117.648 6.405 0.024 -0.066 -0.173
C8 C7 #7 C6 63 37 37 0 117.648 6.405 0.028 -0.098 -0.215
C6 C7 #7 H17 37 37 5 0 120.717 0.146 0.024 0.002 0.250
H17 C7 #7 C6 5 37 37 0 120.717 0.146 0.001 0.000 0.279
C8 C7 #7 H17 63 37 5 0 121.635 0.397 0.028 0.012 0.434
H17 C7 #7 C8 5 37 63 0 121.635 0.397 0.001 0.000 0.216
N1 C8 #8 C7 39 63 37 0 130.028 -2.018 0.011 -0.029 0.523
C7 C8 #8 N1 37 63 39 0 130.028 -2.018 0.028 -0.026 0.178
N1 C8 #8 C9 39 63 64 0 107.164 -0.091 0.011 -0.001 0.422
C9 C8 #8 N1 64 63 39 0 107.164 -0.091 0.019 -0.002 0.409
C7 C8 #8 C9 37 63 64 0 122.809 -0.072 0.028 0.000 -0.045
C9 C8 #8 C7 64 63 37 0 122.809 -0.072 0.019 -0.002 0.497
C3 C9 #9 C4 64 64 37 0 134.282 -1.805 0.013 -0.023 0.377
C4 C9 #9 C3 37 64 64 0 134.282 -1.805 0.032 -0.040 0.277
C3 C9 #9 C8 64 64 63 0 107.415 -0.824 0.013 -0.001 0.030
C8 C9 #9 C3 63 64 64 0 107.415 -0.824 0.019 -0.008 0.206
C4 C9 #9 C8 37 64 63 0 118.303 0.337 0.032 0.002 0.059
C8 C9 #9 C4 63 64 37 0 118.303 0.337 0.019 0.005 0.299
C3 C10 #10 O11 64 3 7 2 124.453 0.320 0.020 0.005 0.300
O11 C10 #10 C3 7 3 64 2 124.453 0.320 0.005 0.001 0.300
C3 C10 #10 H18 64 3 5 2 115.178 -1.822 0.020 -0.028 0.300
H18 C10 #10 C3 5 3 64 2 115.178 -1.822 0.002 -0.001 0.100
O11 C10 #10 H18 7 3 5 0 120.369 -3.070 0.005 -0.033 0.805
H18 C10 #10 O11 5 3 7 0 120.369 -3.070 0.002 -0.001 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7903
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 H12 #12 63 39 63 23 0.000 0.000 -0.014
C2 N1 H12 C8 #8 63 39 23 63 0.000 0.000 -0.014
C8 N1 H12 C2 #2 63 39 23 63 0.000 0.000 -0.014
N1 C2 C3 H13 #13 39 63 64 5 0.000 0.000 0.019
N1 C2 H13 C3 #3 39 63 5 64 0.000 0.000 0.019
C3 C2 H13 N1 #1 64 63 5 39 0.000 0.000 0.019
C2 C3 C9 C10 #10 63 64 64 3 0.000 0.000 0.040
C2 C3 C10 C9 #9 63 64 3 64 0.000 0.000 0.040
C9 C3 C10 C2 #2 64 64 3 63 0.000 0.000 0.040
C5 C4 C9 H14 #14 37 37 64 5 0.000 0.000 0.012
C5 C4 H14 C9 #9 37 37 5 64 0.000 0.000 0.012
C9 C4 H14 C5 #5 64 37 5 37 0.000 0.000 0.012
C4 C5 C6 H15 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H15 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H15 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H16 #16 37 37 37 5 0.000 0.000 0.015
C5 C6 H16 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H16 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H17 #17 37 37 63 5 0.000 0.000 0.008
C6 C7 H17 C8 #8 37 37 5 63 0.000 0.000 0.008
C8 C7 H17 C6 #6 63 37 5 37 0.000 0.000 0.008
N1 C8 C7 C9 #9 39 63 37 64 0.000 0.000 0.010
N1 C8 C9 C7 #7 39 63 64 37 0.000 0.000 0.010
C7 C8 C9 N1 #1 37 63 64 39 0.000 0.000 0.010
C3 C9 C4 C8 #8 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #4 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #3 37 64 63 64 0.000 0.000 -0.011
C3 C10 O11 H18 #18 64 3 7 5 0.000 0.000 0.113
C3 C10 H18 O11 #11 64 3 5 7 0.000 0.000 0.113
O11 C10 H18 C3 #3 7 3 5 64 0.000 0.000 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C9 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000
N1 C2 #2 C3 #3 C10 39 63 64 3 0 -179.998 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 C6 39 63 37 37 0 -179.998 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 H17 39 63 37 5 0 0.000 0.000 0.000 7.000 0.000
N1 C8 #8 C9 #9 C3 39 63 64 64 0 -0.001 0.000 0.000 7.000 0.000
N1 C8 #8 C9 #9 C4 39 63 64 37 0 179.997 0.000 0.000 7.000 0.000
C2 N1 #1 C8 #8 C7 63 39 63 37 0 -179.999 0.000 0.000 4.000 0.000
C2 N1 #1 C8 #8 C9 63 39 63 64 0 0.001 0.000 0.000 4.000 0.000
C2 C3 #3 C9 #9 C4 63 64 64 37 0 -179.998 0.000 0.000 7.000 0.000
C2 C3 #3 C9 #9 C8 63 64 64 63 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #3 C10 #10 O11 63 64 3 7 1 179.998 0.000 0.000 2.500 0.000
C2 C3 #3 C10 #10 H18 63 64 3 5 1 -0.003 0.000 0.000 2.500 0.000
C3 C2 #2 N1 #1 C8 64 63 39 63 0 -0.001 0.000 0.000 4.000 0.000
C3 C2 #2 N1 #1 H12 64 63 39 23 0 -179.994 0.000 0.000 4.000 0.000
C3 C9 #9 C4 #4 C5 64 64 37 37 0 -179.999 0.000 0.000 7.000 0.000
C3 C9 #9 C4 #4 H14 64 64 37 5 0 -0.005 0.000 0.000 7.000 0.000
C3 C9 #9 C8 #8 C7 64 64 63 37 0 180.000 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H16 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C4 C9 #9 C3 #3 C10 37 64 64 3 0 0.001 0.000 0.000 7.000 0.000
C4 C9 #9 C8 #8 C7 37 64 63 37 0 -0.002 0.000 0.000 7.000 0.000
C5 C4 #4 C9 #9 C8 37 37 64 63 0 0.004 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 63 0 -0.003 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H17 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 C9 37 37 37 64 0 -0.005 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H14 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 63 64 0 0.002 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H15 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C7 C8 #8 N1 #1 H12 37 63 39 23 0 -0.006 0.000 0.000 4.000 0.000
C8 N1 #1 C2 #2 H13 63 39 63 5 0 179.998 0.000 0.000 4.000 0.000
C8 C7 #7 C6 #6 H16 63 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C8 C9 #9 C3 #3 C10 63 64 64 3 0 179.999 0.000 0.000 7.000 0.000
C8 C9 #9 C4 #4 H14 63 64 37 5 0 179.998 0.000 0.000 7.000 0.000
C9 C3 #3 C2 #2 H13 64 64 63 5 0 -179.998 0.000 0.000 7.000 0.000
C9 C3 #3 C10 #10 O11 64 64 3 7 1 0.000 0.000 0.000 2.500 0.000
C9 C3 #3 C10 #10 H18 64 64 3 5 1 179.999 0.000 0.000 2.500 0.000
C9 C4 #4 C5 #5 H15 64 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C9 C8 #8 N1 #1 H12 64 63 39 23 0 179.995 0.000 0.000 4.000 0.000
C9 C8 #8 C7 #7 H17 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000
C10 C3 #3 C2 #2 H13 3 64 63 5 0 0.003 0.000 0.000 7.000 0.000
H12 N1 #1 C2 #2 H13 23 39 63 5 0 0.005 0.000 0.000 4.000 0.000
H14 C4 #4 C5 #5 H15 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
H15 C5 #5 C6 #6 H16 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H16 C6 #6 C7 #7 H17 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.392 13.608 28.146 -14.538 14.784 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.555 0.048 0.394 -0.346 -0.344 4.095 0.069
C4 #4 C2 #2 3.659 0.035 0.364 -0.329 3.037 4.193 0.068
C5 #5 N1 #1 4.122 -0.069 0.063 -0.132 -0.396 4.095 0.069
C5 #5 C2 #2 4.619 -0.053 0.019 -0.072 3.218 4.193 0.068
C5 #5 C3 #3 3.827 -0.033 0.213 -0.246 0.829 4.193 0.068
C6 #6 N1 #1 3.722 -0.029 0.227 -0.257 -0.329 4.095 0.069
C6 #6 C2 #2 4.601 -0.053 0.020 -0.074 3.230 4.193 0.068
C6 #6 C3 #3 4.209 -0.068 0.065 -0.132 1.006 4.193 0.068
C7 #7 C2 #2 3.622 0.060 0.411 -0.352 3.068 4.193 0.068
C7 #7 C3 #3 3.625 0.058 0.408 -0.350 0.874 4.193 0.068
C7 #7 C4 #4 2.825 3.569 5.301 -1.732 1.949 4.193 0.068
C8 #8 C5 #5 2.765 4.389 6.372 -1.982 2.012 4.193 0.068
C9 #9 C6 #6 2.806 3.806 5.610 -1.805 0.000 4.193 0.068
C10 #10 N1 #1 3.630 -0.033 0.224 -0.256 1.339 3.984 0.070
C10 #10 C4 #4 3.321 0.311 0.832 -0.522 -6.604 4.095 0.067
C10 #10 C5 #5 4.698 -0.043 0.011 -0.054 -6.253 4.095 0.067
C10 #10 C8 #8 3.697 -0.021 0.240 -0.261 -6.006 4.095 0.067
O11 #11 C2 #2 3.636 -0.043 0.155 -0.198 11.617 3.916 0.061
O11 #11 C4 #4 3.231 0.200 0.625 -0.424 8.653 3.916 0.061
O11 #11 C8 #8 4.357 -0.045 0.015 -0.060 6.512 3.916 0.061
O11 #11 C9 #9 3.038 0.592 1.223 -0.631 0.000 3.916 0.061
H12 #12 C3 #3 3.206 -0.026 0.067 -0.092 -1.776 3.403 0.031
H12 #12 C7 #7 2.856 0.070 0.265 -0.196 -3.471 3.403 0.031
H12 #12 C9 #9 3.203 -0.026 0.067 -0.093 0.000 3.403 0.031
H13 #13 C8 #8 3.266 0.025 0.155 -0.130 -1.708 3.793 0.025
H13 #13 C9 #9 3.329 0.008 0.123 -0.115 0.000 3.793 0.025
H13 #13 C10 #10 2.949 0.126 0.339 -0.213 7.425 3.633 0.027
H13 #13 H12 #12 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021
H14 #14 C3 #3 2.960 0.219 0.464 -0.246 -1.068 3.793 0.025
H14 #14 C6 #6 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025
H14 #14 C7 #7 3.912 -0.024 0.017 -0.040 -1.886 3.793 0.025
H14 #14 C8 #8 3.402 -0.005 0.095 -0.100 -1.641 3.793 0.025
H14 #14 C10 #10 3.166 0.016 0.150 -0.134 9.230 3.633 0.027
H14 #14 O11 #11 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036
H15 #15 C7 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #15 C8 #8 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025
H15 #15 C9 #9 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025
H15 #15 H14 #14 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H16 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H16 #16 C8 #8 3.385 -0.002 0.101 -0.103 -1.649 3.793 0.025
H16 #16 C9 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H16 #16 H15 #15 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
H17 #17 N1 #1 2.857 0.225 0.494 -0.270 0.427 3.633 0.028
H17 #17 C4 #4 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025
H17 #17 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H17 #17 C9 #9 3.439 -0.010 0.083 -0.093 0.000 3.793 0.025
H17 #17 H12 #12 2.807 -0.021 0.020 -0.041 4.707 2.792 0.021
H17 #17 H16 #16 2.488 0.050 0.187 -0.137 2.208 2.970 0.022
H18 #18 C2 #2 2.710 0.692 1.123 -0.431 -1.633 3.793 0.025
H18 #18 C9 #9 3.520 -0.017 0.063 -0.080 0.000 3.793 0.025
H18 #18 H13 #13 2.720 -0.012 0.065 -0.077 1.079 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COMWUW
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 N11 #2 8 C2 #3 63 C3 #4 64
C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 63 C9 #10 64 C10 #11 1 C12 #12 1
C13 #13 1 H14 #14 23 H15 #15 5 H16 #16 5
H17 #17 5 H18 #18 5 H19 #19 5 H20 #20 5
H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5
H25 #25 5 H26 #26 5 H27 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL N11 #2 NR C2 #3 C5A C3 #4 C5B
C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 C5A C9 #10 C5B C10 #11 CR C12 #12 CR
C13 #13 CR H14 #14 HPYL H15 #15 HC H16 #16 HC
H17 #17 HC H18 #18 HC H19 #19 HC H20 #20 HC
H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC
H25 #25 HC H26 #26 HC H27 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.033 N11 #2 -0.810 C2 #3 -0.302 C3 #4 -0.181
C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.152 C9 #10 0.000 C10 #11 0.451 C12 #12 0.270
C13 #13 0.270 H14 #14 0.270 H15 #15 0.150 H16 #16 0.150
H17 #17 0.150 H18 #18 0.150 H19 #19 0.150 H20 #20 0.000
H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000
H25 #25 0.000 H26 #26 0.000 H27 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N11 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C12 #12 0.000
C13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000
H17 #17 0.000 H18 #18 0.000 H19 #19 0.000 H20 #20 0.000
H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000
H25 #25 0.000 H26 #26 0.000 H27 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.74581
Bond Stretching 2.29064
Angle Bending 3.14792
Out-of-Plane Bending 0.00423
Stretch-Bend -0.45771
Bond Torsion
Rotatable Bonds 0.00477
Ring Bonds 0.02117
Total Torsion 0.02593
Nonbonded
vdW Repulsion 44.86326
vdW Attraction -24.48020
Net vdW 20.38305
Electrostatic -1.64824
RMS gradient = 2.06E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #3 39 63 0 1.369 1.364 0.005 0.009 6.301
N1 #1 C8 #9 39 63 0 1.375 1.364 0.011 0.049 6.301
N1 #1 H14 #14 39 23 0 1.010 1.012 -0.002 0.002 7.112
N11 #2 C10 #11 8 1 0 1.473 1.451 0.022 0.166 5.084
N11 #2 C12 #12 8 1 0 1.463 1.451 0.012 0.052 5.084
N11 #2 C13 #13 8 1 0 1.465 1.451 0.014 0.066 5.084
C2 #3 C3 #4 63 64 0 1.384 1.377 0.007 0.024 7.118
C2 #3 H15 #15 63 5 0 1.082 1.080 0.002 0.001 5.531
C3 #4 C9 #10 64 64 0 1.435 1.418 0.017 0.082 4.313
C3 #4 C10 #11 64 1 0 1.500 1.469 0.031 0.289 4.518
C4 #5 C5 #6 37 37 0 1.399 1.374 0.025 0.247 5.573
C4 #5 C9 #10 37 64 0 1.410 1.379 0.031 0.407 6.161
C4 #5 H16 #16 37 5 0 1.086 1.084 0.002 0.002 5.306
C5 #6 C6 #7 37 37 0 1.393 1.374 0.019 0.134 5.573
C5 #6 H17 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #7 C7 #8 37 37 0 1.398 1.374 0.024 0.222 5.573
C6 #7 H18 #18 37 5 0 1.087 1.084 0.003 0.005 5.306
C7 #8 C8 #9 37 63 0 1.400 1.372 0.028 0.332 6.095
C7 #8 H19 #19 37 5 0 1.085 1.084 0.001 0.000 5.306
C8 #9 C9 #10 63 64 0 1.395 1.377 0.018 0.162 7.118
C10 #11 H20 #20 1 5 0 1.098 1.093 0.005 0.009 4.766
C10 #11 H21 #21 1 5 0 1.098 1.093 0.005 0.009 4.766
C12 #12 H25 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #12 H26 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #12 H27 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #13 H22 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H23 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H24 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.2906
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.341 109.599 0.742 0.014 1.152
C2 N1 #1 H14 63 39 23 0 125.273 127.770 -2.497 0.077 0.551
C8 N1 #1 H14 63 39 23 0 124.385 127.770 -3.385 0.142 0.551
C10 N11 #2 C12 1 8 1 0 109.809 107.018 2.791 0.182 1.090
C10 N11 #2 C13 1 8 1 0 111.770 107.018 4.752 0.522 1.090
C12 N11 #2 C13 1 8 1 0 109.824 107.018 2.806 0.184 1.090
N1 C2 #3 C3 39 63 64 0 108.422 107.255 1.167 0.024 0.813
N1 C2 #3 H15 39 63 5 0 120.579 121.127 -0.548 0.004 0.617
C3 C2 #3 H15 64 63 5 0 130.999 131.721 -0.722 0.007 0.577
C2 C3 #4 C9 63 64 64 0 106.576 108.239 -1.663 0.053 0.866
C2 C3 #4 C10 63 64 1 0 126.427 128.041 -1.614 0.045 0.776
C9 C3 #4 C10 64 64 1 0 126.982 128.061 -1.079 0.020 0.766
C5 C4 #5 C9 37 37 64 0 119.608 112.567 7.041 0.437 0.423
C5 C4 #5 H16 37 37 5 0 120.303 120.571 -0.268 0.001 0.563
C9 C4 #5 H16 64 37 5 0 120.085 121.446 -1.361 0.021 0.523
C4 C5 #6 C6 37 37 37 0 120.589 119.977 0.612 0.005 0.669
C4 C5 #6 H17 37 37 5 0 119.477 120.571 -1.094 0.015 0.563
C6 C5 #6 H17 37 37 5 0 119.933 120.571 -0.638 0.005 0.563
C5 C6 #7 C7 37 37 37 0 120.998 119.977 1.021 0.015 0.669
C5 C6 #7 H18 37 37 5 0 119.546 120.571 -1.025 0.013 0.563
C7 C6 #7 H18 37 37 5 0 119.455 120.571 -1.116 0.015 0.563
C6 C7 #8 C8 37 37 63 0 117.620 111.243 6.377 0.407 0.478
C6 C7 #8 H19 37 37 5 0 120.804 120.571 0.233 0.001 0.563
C8 C7 #8 H19 63 37 5 0 121.576 121.238 0.338 0.002 0.702
N1 C8 #9 C7 39 63 37 0 130.162 132.046 -1.884 0.080 1.011
N1 C8 #9 C9 39 63 64 0 107.038 107.255 -0.217 0.001 0.813
C7 C8 #9 C9 37 63 64 0 122.800 122.881 -0.081 0.000 0.679
C3 C9 #10 C4 64 64 37 0 133.997 136.087 -2.090 0.083 0.854
C3 C9 #10 C8 64 64 63 0 107.620 108.239 -0.619 0.007 0.866
C4 C9 #10 C8 37 64 63 0 118.383 117.966 0.417 0.003 0.906
N11 C10 #11 C3 8 1 64 0 111.237 108.127 3.110 0.240 1.156
N11 C10 #11 H20 8 1 5 0 109.870 110.297 -0.427 0.003 0.653
N11 C10 #11 H21 8 1 5 0 111.138 110.297 0.841 0.010 0.653
C3 C10 #11 H20 64 1 5 0 107.138 110.457 -3.319 0.154 0.622
C3 C10 #11 H21 64 1 5 0 110.542 110.457 0.085 0.000 0.622
H20 C10 #11 H21 5 1 5 0 106.734 108.836 -2.102 0.051 0.516
N11 C12 #12 H25 8 1 5 0 110.624 110.297 0.327 0.002 0.653
N11 C12 #12 H26 8 1 5 0 110.634 110.297 0.337 0.002 0.653
N11 C12 #12 H27 8 1 5 0 112.218 110.297 1.921 0.052 0.653
H25 C12 #12 H26 5 1 5 0 106.423 108.836 -2.413 0.067 0.516
H25 C12 #12 H27 5 1 5 0 108.355 108.836 -0.481 0.003 0.516
H26 C12 #12 H27 5 1 5 0 108.378 108.836 -0.458 0.002 0.516
N11 C13 #13 H22 8 1 5 0 111.537 110.297 1.240 0.022 0.653
N11 C13 #13 H23 8 1 5 0 110.392 110.297 0.095 0.000 0.653
N11 C13 #13 H24 8 1 5 0 112.166 110.297 1.869 0.049 0.653
H22 C13 #13 H23 5 1 5 0 105.906 108.836 -2.930 0.099 0.516
H22 C13 #13 H24 5 1 5 0 108.487 108.836 -0.349 0.001 0.516
H23 C13 #13 H24 5 1 5 0 108.096 108.836 -0.740 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 3.1479
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.341 0.742 0.005 0.004 0.469
C8 N1 #1 C2 63 39 63 0 110.341 0.742 0.011 0.009 0.469
C2 N1 #1 H14 63 39 23 0 125.273 -2.497 0.005 -0.012 0.422
H14 N1 #1 C2 23 39 63 0 125.273 -2.497 -0.002 -0.002 -0.131
C8 N1 #1 H14 63 39 23 0 124.385 -3.385 0.011 -0.038 0.422
H14 N1 #1 C8 23 39 63 0 124.385 -3.385 -0.002 -0.002 -0.131
C10 N11 #2 C12 1 8 1 0 109.809 2.791 0.022 0.048 0.312
C12 N11 #2 C10 1 8 1 0 109.809 2.791 0.012 0.026 0.312
C10 N11 #2 C13 1 8 1 0 111.770 4.752 0.022 0.081 0.312
C13 N11 #2 C10 1 8 1 0 111.770 4.752 0.014 0.051 0.312
C12 N11 #2 C13 1 8 1 0 109.824 2.806 0.012 0.027 0.312
C13 N11 #2 C12 1 8 1 0 109.824 2.806 0.014 0.030 0.312
N1 C2 #3 C3 39 63 64 0 108.422 1.167 0.005 0.006 0.422
C3 C2 #3 N1 64 63 39 0 108.422 1.167 0.007 0.008 0.409
N1 C2 #3 H15 39 63 5 0 120.579 -0.548 0.005 -0.004 0.654
H15 C2 #3 N1 5 63 39 0 120.579 -0.548 0.002 0.000 0.009
C3 C2 #3 H15 64 63 5 0 130.999 -0.722 0.007 -0.005 0.370
H15 C2 #3 C3 5 63 64 0 130.999 -0.722 0.002 0.000 0.055
C2 C3 #4 C9 63 64 64 0 106.576 -1.663 0.007 -0.006 0.206
C9 C3 #4 C2 64 64 63 0 106.576 -1.663 0.017 -0.002 0.030
C2 C3 #4 C10 63 64 1 0 126.427 -1.614 0.007 -0.008 0.300
C10 C3 #4 C2 1 64 63 0 126.427 -1.614 0.031 -0.037 0.300
C9 C3 #4 C10 64 64 1 0 126.982 -1.079 0.017 -0.013 0.300
C10 C3 #4 C9 1 64 64 0 126.982 -1.079 0.031 -0.025 0.300
C5 C4 #5 C9 37 37 64 0 119.608 7.041 0.025 -0.103 -0.229
C9 C4 #5 C5 64 37 37 0 119.608 7.041 0.031 -0.127 -0.229
C5 C4 #5 H16 37 37 5 0 120.303 -0.268 0.025 -0.004 0.250
H16 C4 #5 C5 5 37 37 0 120.303 -0.268 0.002 0.000 0.279
C9 C4 #5 H16 64 37 5 0 120.085 -1.361 0.031 -0.039 0.364
H16 C4 #5 C9 5 37 64 0 120.085 -1.361 0.002 -0.001 0.167
C4 C5 #6 C6 37 37 37 0 120.589 0.612 0.025 -0.016 -0.411
C6 C5 #6 C4 37 37 37 0 120.589 0.612 0.019 -0.012 -0.411
C4 C5 #6 H17 37 37 5 0 119.477 -1.094 0.025 -0.017 0.250
H17 C5 #6 C4 5 37 37 0 119.477 -1.094 0.003 -0.002 0.279
C6 C5 #6 H17 37 37 5 0 119.933 -0.638 0.019 -0.007 0.250
H17 C5 #6 C6 5 37 37 0 119.933 -0.638 0.003 -0.001 0.279
C5 C6 #7 C7 37 37 37 0 120.998 1.021 0.019 -0.020 -0.411
C7 C6 #7 C5 37 37 37 0 120.998 1.021 0.024 -0.025 -0.411
C5 C6 #7 H18 37 37 5 0 119.546 -1.025 0.019 -0.012 0.250
H18 C6 #7 C5 5 37 37 0 119.546 -1.025 0.003 -0.002 0.279
C7 C6 #7 H18 37 37 5 0 119.455 -1.116 0.024 -0.017 0.250
H18 C6 #7 C7 5 37 37 0 119.455 -1.116 0.003 -0.003 0.279
C6 C7 #8 C8 37 37 63 0 117.620 6.377 0.024 -0.067 -0.173
C8 C7 #8 C6 63 37 37 0 117.620 6.377 0.028 -0.098 -0.215
C6 C7 #8 H19 37 37 5 0 120.804 0.233 0.024 0.004 0.250
H19 C7 #8 C6 5 37 37 0 120.804 0.233 0.001 0.000 0.279
C8 C7 #8 H19 63 37 5 0 121.576 0.338 0.028 0.010 0.434
H19 C7 #8 C8 5 37 63 0 121.576 0.338 0.001 0.000 0.216
N1 C8 #9 C7 39 63 37 0 130.162 -1.884 0.011 -0.026 0.523
C7 C8 #9 N1 37 63 39 0 130.162 -1.884 0.028 -0.024 0.178
N1 C8 #9 C9 39 63 64 0 107.038 -0.217 0.011 -0.002 0.422
C9 C8 #9 N1 64 63 39 0 107.038 -0.217 0.018 -0.004 0.409
C7 C8 #9 C9 37 63 64 0 122.800 -0.081 0.028 0.000 -0.045
C9 C8 #9 C7 64 63 37 0 122.800 -0.081 0.018 -0.002 0.497
C3 C9 #10 C4 64 64 37 0 133.997 -2.090 0.017 -0.033 0.377
C4 C9 #10 C3 37 64 64 0 133.997 -2.090 0.031 -0.045 0.277
C3 C9 #10 C8 64 64 63 0 107.620 -0.619 0.017 -0.001 0.030
C8 C9 #10 C3 63 64 64 0 107.620 -0.619 0.018 -0.006 0.206
C4 C9 #10 C8 37 64 63 0 118.383 0.417 0.031 0.002 0.059
C8 C9 #10 C4 63 64 37 0 118.383 0.417 0.018 0.006 0.299
N11 C10 #11 C3 8 1 64 0 111.237 3.110 0.022 0.051 0.300
C3 C10 #11 N11 64 1 8 0 111.237 3.110 0.031 0.072 0.300
N11 C10 #11 H20 8 1 5 0 109.870 -0.427 0.022 -0.008 0.358
H20 C10 #11 N11 5 1 8 0 109.870 -0.427 0.005 0.000 0.027
N11 C10 #11 H21 8 1 5 0 111.138 0.841 0.022 0.016 0.358
H21 C10 #11 N11 5 1 8 0 111.138 0.841 0.005 0.000 0.027
C3 C10 #11 H20 64 1 5 0 107.138 -3.319 0.031 -0.077 0.300
H20 C10 #11 C3 5 1 64 0 107.138 -3.319 0.005 -0.004 0.100
C3 C10 #11 H21 64 1 5 0 110.542 0.085 0.031 0.002 0.300
H21 C10 #11 C3 5 1 64 0 110.542 0.085 0.005 0.000 0.100
H20 C10 #11 H21 5 1 5 0 106.734 -2.102 0.005 -0.003 0.115
H21 C10 #11 H20 5 1 5 0 106.734 -2.102 0.005 -0.003 0.115
N11 C12 #12 H25 8 1 5 0 110.624 0.327 0.012 0.004 0.358
H25 C12 #12 N11 5 1 8 0 110.624 0.327 0.003 0.000 0.027
N11 C12 #12 H26 8 1 5 0 110.634 0.337 0.012 0.004 0.358
H26 C12 #12 N11 5 1 8 0 110.634 0.337 0.003 0.000 0.027
N11 C12 #12 H27 8 1 5 0 112.218 1.921 0.012 0.021 0.358
H27 C12 #12 N11 5 1 8 0 112.218 1.921 0.003 0.000 0.027
H25 C12 #12 H26 5 1 5 0 106.423 -2.413 0.003 -0.002 0.115
H26 C12 #12 H25 5 1 5 0 106.423 -2.413 0.003 -0.002 0.115
H25 C12 #12 H27 5 1 5 0 108.355 -0.481 0.003 0.000 0.115
H27 C12 #12 H25 5 1 5 0 108.355 -0.481 0.003 0.000 0.115
H26 C12 #12 H27 5 1 5 0 108.378 -0.458 0.003 0.000 0.115
H27 C12 #12 H26 5 1 5 0 108.378 -0.458 0.003 0.000 0.115
N11 C13 #13 H22 8 1 5 0 111.537 1.240 0.014 0.015 0.358
H22 C13 #13 N11 5 1 8 0 111.537 1.240 0.002 0.000 0.027
N11 C13 #13 H23 8 1 5 0 110.392 0.095 0.014 0.001 0.358
H23 C13 #13 N11 5 1 8 0 110.392 0.095 0.003 0.000 0.027
N11 C13 #13 H24 8 1 5 0 112.166 1.869 0.014 0.023 0.358
H24 C13 #13 N11 5 1 8 0 112.166 1.869 0.003 0.000 0.027
H22 C13 #13 H23 5 1 5 0 105.906 -2.930 0.002 -0.002 0.115
H23 C13 #13 H22 5 1 5 0 105.906 -2.930 0.003 -0.003 0.115
H22 C13 #13 H24 5 1 5 0 108.487 -0.349 0.002 0.000 0.115
H24 C13 #13 H22 5 1 5 0 108.487 -0.349 0.003 0.000 0.115
H23 C13 #13 H24 5 1 5 0 108.096 -0.740 0.003 -0.001 0.115
H24 C13 #13 H23 5 1 5 0 108.096 -0.740 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4577
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 H14 #14 63 39 63 23 -0.259 0.000 -0.014
C2 N1 H14 C8 #9 63 39 23 63 0.298 0.000 -0.014
C8 N1 H14 C2 #3 63 39 23 63 -0.295 0.000 -0.014
C10 N11 C12 C13 #13 1 8 1 1 51.847 0.000 0.000
C10 N11 C13 C12 #12 1 8 1 1 -52.811 0.000 0.000
C12 N11 C13 C10 #11 1 8 1 1 51.854 0.000 0.000
N1 C2 C3 H15 #15 39 63 64 5 0.000 0.000 0.019
N1 C2 H15 C3 #4 39 63 5 64 0.000 0.000 0.019
C3 C2 H15 N1 #1 64 63 5 39 -0.061 0.000 0.019
C2 C3 C9 C10 #11 63 64 64 1 1.077 0.001 0.040
C2 C3 C10 C9 #10 63 64 1 64 -1.283 0.001 0.040
C9 C3 C10 C2 #3 64 64 1 63 1.292 0.001 0.040
C5 C4 C9 H16 #16 37 37 64 5 0.589 0.000 0.012
C5 C4 H16 C9 #10 37 37 5 64 -0.593 0.000 0.012
C9 C4 H16 C5 #6 64 37 5 37 0.592 0.000 0.012
C4 C5 C6 H17 #17 37 37 37 5 -0.228 0.000 0.015
C4 C5 H17 C6 #7 37 37 5 37 0.225 0.000 0.015
C6 C5 H17 C4 #5 37 37 5 37 -0.226 0.000 0.015
C5 C6 C7 H18 #18 37 37 37 5 -0.203 0.000 0.015
C5 C6 H18 C7 #8 37 37 5 37 0.200 0.000 0.015
C7 C6 H18 C5 #6 37 37 5 37 -0.200 0.000 0.015
C6 C7 C8 H19 #19 37 37 63 5 -0.098 0.000 0.008
C6 C7 H19 C8 #9 37 37 5 63 0.101 0.000 0.008
C8 C7 H19 C6 #7 63 37 5 37 -0.102 0.000 0.008
N1 C8 C7 C9 #10 39 63 37 64 -0.107 0.000 0.010
N1 C8 C9 C7 #8 39 63 64 37 0.086 0.000 0.010
C7 C8 C9 N1 #1 37 63 64 39 -0.097 0.000 0.010
C3 C9 C4 C8 #9 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #5 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #4 37 64 63 64 0.000 0.000 -0.011
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0042
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 C3 #4 C9 39 63 64 64 0 -0.306 0.000 0.000 7.000 0.000
N1 C2 #3 C3 #4 C10 39 63 64 1 0 -178.967 0.002 0.000 7.000 0.000
N1 C8 #9 C7 #8 C6 39 63 37 37 0 179.783 0.000 0.000 7.000 0.000
N1 C8 #9 C7 #8 H19 39 63 37 5 0 -0.102 0.000 0.000 7.000 0.000
N1 C8 #9 C9 #10 C3 39 63 64 64 0 0.317 0.000 0.000 7.000 0.000
N1 C8 #9 C9 #10 C4 39 63 64 37 0 -179.643 0.000 0.000 7.000 0.000
N11 C10 #11 C3 #4 C2 8 1 64 63 0 -114.729 0.000 0.000 0.000 0.000
N11 C10 #11 C3 #4 C9 8 1 64 64 0 66.877 0.000 0.000 0.000 0.000
C2 N1 #1 C8 #9 C7 63 39 63 37 0 179.592 0.000 0.000 4.000 0.000
C2 N1 #1 C8 #9 C9 63 39 63 64 0 -0.520 0.000 0.000 4.000 0.000
C2 C3 #4 C9 #10 C4 63 64 64 37 0 179.941 0.000 0.000 7.000 0.000
C2 C3 #4 C9 #10 C8 63 64 64 63 0 -0.009 0.000 0.000 7.000 0.000
C2 C3 #4 C10 #11 H20 63 64 1 5 0 125.176 0.000 0.000 0.000 0.000
C2 C3 #4 C10 #11 H21 63 64 1 5 0 9.243 0.000 0.000 0.000 0.000
C3 C2 #3 N1 #1 C8 64 63 39 63 0 0.522 0.000 0.000 4.000 0.000
C3 C2 #3 N1 #1 H14 64 63 39 23 0 -179.796 0.000 0.000 4.000 0.000
C3 C9 #10 C4 #5 C5 64 64 37 37 0 179.832 0.000 0.000 7.000 0.000
C3 C9 #10 C4 #5 H16 64 64 37 5 0 -0.849 0.002 0.000 7.000 0.000
C3 C9 #10 C8 #9 C7 64 64 63 37 0 -179.785 0.000 0.000 7.000 0.000
C3 C10 #11 N11 #2 C12 64 1 8 1 0 -169.047 0.029 0.000 -0.300 0.500
C3 C10 #11 N11 #2 C13 64 1 8 1 0 68.813 -0.235 0.000 -0.300 0.500
C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000
C4 C5 #6 C6 #7 H18 37 37 37 5 0 179.905 0.000 0.000 7.000 0.000
C4 C9 #10 C3 #4 C10 37 64 64 1 0 -1.407 0.004 0.000 7.000 0.000
C4 C9 #10 C8 #9 C7 37 64 63 37 0 0.256 0.000 0.000 7.000 0.000
C5 C4 #5 C9 #10 C8 37 37 64 63 0 -0.222 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 63 0 -0.110 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H19 37 37 37 5 0 179.776 0.000 0.000 7.000 0.000
C6 C5 #6 C4 #5 C9 37 37 37 64 0 0.033 0.000 0.000 7.000 0.000
C6 C5 #6 C4 #5 H16 37 37 37 5 0 -179.285 0.001 0.000 7.000 0.000
C6 C7 #8 C8 #9 C9 37 37 63 64 0 -0.090 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 H17 37 37 37 5 0 -179.599 0.000 0.000 7.000 0.000
C7 C8 #9 N1 #1 H14 37 63 39 23 0 -0.094 0.000 0.000 4.000 0.000
C8 N1 #1 C2 #3 H15 63 39 63 5 0 -179.534 0.000 0.000 4.000 0.000
C8 C7 #8 C6 #7 H18 63 37 37 5 0 -179.877 0.000 0.000 7.000 0.000
C8 C9 #10 C3 #4 C10 63 64 64 1 0 178.643 0.004 0.000 7.000 0.000
C8 C9 #10 C4 #5 H16 63 64 37 5 0 179.097 0.002 0.000 7.000 0.000
C9 C3 #4 C2 #3 H15 64 64 63 5 0 179.758 0.000 0.000 7.000 0.000
C9 C3 #4 C10 #11 H20 64 64 1 5 0 -53.218 0.000 0.000 0.000 0.000
C9 C3 #4 C10 #11 H21 64 64 1 5 0 -169.151 0.000 0.000 0.000 0.000
C9 C4 #5 C5 #6 H17 64 37 37 5 0 179.771 0.000 0.000 7.000 0.000
C9 C8 #9 N1 #1 H14 64 63 39 23 0 179.794 0.000 0.000 4.000 0.000
C9 C8 #9 C7 #8 H19 64 63 37 5 0 -179.975 0.000 0.000 7.000 0.000
C10 N11 #2 C12 #12 H25 1 8 1 5 0 177.647 0.002 0.393 -0.385 0.562
C10 N11 #2 C12 #12 H26 1 8 1 5 0 59.969 0.006 0.393 -0.385 0.562
C10 N11 #2 C12 #12 H27 1 8 1 5 0 -61.210 -0.004 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H22 1 8 1 5 0 -63.721 -0.021 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H23 1 8 1 5 0 178.824 0.000 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H24 1 8 1 5 0 58.209 0.023 0.393 -0.385 0.562
C10 C3 #4 C2 #3 H15 1 64 63 5 0 1.097 0.003 0.000 7.000 0.000
C12 N11 #2 C10 #11 H20 1 8 1 5 0 -50.583 0.125 0.393 -0.385 0.562
C12 N11 #2 C10 #11 H21 1 8 1 5 0 67.320 -0.035 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H22 1 8 1 5 0 174.147 0.010 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H23 1 8 1 5 0 56.693 0.040 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H24 1 8 1 5 0 -63.923 -0.022 0.393 -0.385 0.562
C13 N11 #2 C10 #11 H20 1 8 1 5 0 -172.723 0.016 0.393 -0.385 0.562
C13 N11 #2 C10 #11 H21 1 8 1 5 0 -54.820 0.063 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H25 1 8 1 5 0 -59.062 0.015 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H26 1 8 1 5 0 -176.740 0.003 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H27 1 8 1 5 0 62.081 -0.010 0.393 -0.385 0.562
H14 N1 #1 C2 #3 H15 23 39 63 5 0 0.148 0.000 0.000 4.000 0.000
H16 C4 #5 C5 #6 H17 5 37 37 5 0 0.453 0.000 0.000 7.000 0.000
H17 C5 #6 C6 #7 H18 5 37 37 5 0 0.168 0.000 0.000 7.000 0.000
H18 C6 #7 C7 #8 H19 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0259
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.740 20.383 44.863 -24.480 -1.648 0.005
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N11 #2 N1 #1 4.526 -0.050 0.015 -0.065 -1.951 4.006 0.072
C2 #3 N11 #2 3.543 0.069 0.436 -0.367 16.933 4.115 0.069
C4 #5 N1 #1 3.552 0.050 0.397 -0.348 -0.344 4.095 0.069
C4 #5 N11 #2 3.562 0.055 0.410 -0.354 11.171 4.115 0.069
C4 #5 C2 #3 3.657 0.037 0.368 -0.331 3.040 4.193 0.068
C5 #6 N1 #1 4.121 -0.069 0.064 -0.132 -0.397 4.095 0.069
C5 #6 C2 #3 4.617 -0.053 0.019 -0.072 3.219 4.193 0.068
C5 #6 C3 #4 3.828 -0.034 0.212 -0.246 1.744 4.193 0.068
C6 #7 N1 #1 3.722 -0.030 0.227 -0.257 -0.329 4.095 0.069
C6 #7 C2 #3 4.600 -0.053 0.020 -0.074 3.231 4.193 0.068
C6 #7 C3 #4 4.212 -0.068 0.064 -0.132 2.115 4.193 0.068
C7 #8 C2 #3 3.622 0.060 0.411 -0.352 3.068 4.193 0.068
C7 #8 C3 #4 3.629 0.055 0.402 -0.347 1.838 4.193 0.068
C7 #8 C4 #5 2.825 3.566 5.297 -1.731 1.949 4.193 0.068
C8 #9 N11 #2 4.409 -0.060 0.028 -0.088 9.145 4.115 0.069
C8 #9 C5 #6 2.765 4.390 6.373 -1.982 2.012 4.193 0.068
C9 #10 N11 #2 3.217 0.598 1.281 -0.683 0.000 4.115 0.069
C9 #10 C6 #7 2.805 3.822 5.631 -1.810 0.000 4.193 0.068
C10 #11 N1 #1 3.688 -0.051 0.172 -0.223 0.998 3.961 0.070
C10 #11 C4 #5 3.322 0.281 0.783 -0.502 -4.997 4.075 0.067
C10 #11 C5 #6 4.702 -0.042 0.010 -0.052 -4.727 4.075 0.067
C10 #11 C8 #9 3.742 -0.038 0.194 -0.232 -4.491 4.075 0.067
C12 #12 C3 #4 3.733 -0.036 0.199 -0.236 -3.217 4.075 0.067
C12 #12 C4 #5 4.614 -0.046 0.013 -0.059 -2.883 4.075 0.067
C12 #12 C9 #10 4.497 -0.051 0.018 -0.070 0.000 4.075 0.067
C13 #13 C2 #3 3.627 -0.001 0.283 -0.284 -7.353 4.075 0.067
C13 #13 C3 #4 2.997 1.332 2.304 -0.972 -3.995 4.075 0.067
C13 #13 C4 #5 4.451 -0.053 0.021 -0.075 -2.988 4.075 0.067
C13 #13 C9 #10 3.862 -0.058 0.131 -0.189 0.000 4.075 0.067
H14 #14 C3 #4 3.206 -0.026 0.067 -0.092 -3.738 3.403 0.031
H14 #14 C7 #8 2.858 0.068 0.263 -0.195 -3.469 3.403 0.031
H14 #14 C9 #10 3.200 -0.025 0.068 -0.094 0.000 3.403 0.031
H15 #15 C8 #9 3.267 0.024 0.154 -0.130 -1.708 3.793 0.025
H15 #15 C9 #10 3.326 0.009 0.125 -0.116 0.000 3.793 0.025
H15 #15 C10 #11 3.010 0.068 0.248 -0.180 5.507 3.599 0.028
H15 #15 C13 #13 3.843 -0.025 0.012 -0.037 3.455 3.599 0.028
H15 #15 H14 #14 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021
H16 #16 N11 #2 3.148 0.031 0.181 -0.150 -12.617 3.667 0.028
H16 #16 C3 #4 2.953 0.227 0.476 -0.249 -2.252 3.793 0.025
H16 #16 C6 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H16 #16 C7 #8 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025
H16 #16 C8 #9 3.399 -0.004 0.096 -0.101 -1.642 3.793 0.025
H16 #16 C10 #11 3.139 0.015 0.152 -0.137 7.044 3.599 0.028
H17 #17 C7 #8 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H17 #17 C8 #9 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025
H17 #17 C9 #10 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025
H17 #17 H16 #16 2.482 0.053 0.191 -0.138 2.213 2.970 0.022
H18 #18 C4 #5 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H18 #18 C8 #9 3.384 -0.002 0.101 -0.103 -1.649 3.793 0.025
H18 #18 C9 #10 3.892 -0.024 0.018 -0.041 0.000 3.793 0.025
H18 #18 H17 #17 2.471 0.059 0.201 -0.143 2.223 2.970 0.022
H19 #19 N1 #1 2.858 0.223 0.493 -0.269 0.427 3.633 0.028
H19 #19 C4 #5 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025
H19 #19 C5 #6 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H19 #19 C9 #10 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025
H19 #19 H14 #14 2.810 -0.021 0.019 -0.041 4.703 2.792 0.021
H19 #19 H18 #18 2.488 0.050 0.186 -0.136 2.208 2.970 0.022
H20 #20 C2 #3 3.269 0.024 0.153 -0.129 0.000 3.793 0.025
H20 #20 C4 #5 3.237 0.034 0.172 -0.138 0.000 3.793 0.025
H20 #20 C9 #10 2.862 0.353 0.658 -0.304 0.000 3.793 0.025
H20 #20 C12 #12 2.577 0.771 1.258 -0.486 0.000 3.599 0.028
H20 #20 C13 #13 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028
H20 #20 H16 #16 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022
H21 #21 C2 #3 2.714 0.682 1.110 -0.428 0.000 3.793 0.025
H21 #21 C9 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H21 #21 C12 #12 2.729 0.377 0.714 -0.337 0.000 3.599 0.028
H21 #21 C13 #13 2.667 0.511 0.902 -0.391 0.000 3.599 0.028
H21 #21 H15 #15 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022
H22 #22 N1 #1 3.856 -0.025 0.013 -0.038 0.000 3.633 0.028
H22 #22 C2 #3 3.086 0.108 0.295 -0.188 0.000 3.793 0.025
H22 #22 C3 #4 2.710 0.694 1.126 -0.432 0.000 3.793 0.025
H22 #22 C8 #9 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H22 #22 C9 #10 3.417 -0.007 0.090 -0.097 0.000 3.793 0.025
H22 #22 C10 #11 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H22 #22 C12 #12 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H22 #22 H21 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H23 #23 C3 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H23 #23 C10 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H23 #23 C12 #12 2.624 0.624 1.057 -0.433 0.000 3.599 0.028
H24 #24 C2 #3 3.785 -0.025 0.025 -0.050 0.000 3.793 0.025
H24 #24 C3 #4 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H24 #24 C10 #11 2.705 0.425 0.782 -0.357 0.000 3.599 0.028
H24 #24 C12 #12 2.708 0.418 0.773 -0.354 0.000 3.599 0.028
H24 #24 H21 #21 2.472 0.059 0.201 -0.142 0.000 2.970 0.022
H25 #25 C10 #11 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H25 #25 C13 #13 2.646 0.564 0.975 -0.411 0.000 3.599 0.028
H25 #25 H23 #23 2.397 0.110 0.283 -0.174 0.000 2.970 0.022
H25 #25 H24 #24 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H26 #26 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025
H26 #26 C10 #11 2.658 0.533 0.932 -0.399 0.000 3.599 0.028
H26 #26 C13 #13 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028
H26 #26 H20 #20 2.356 0.148 0.342 -0.194 0.000 2.970 0.022
H26 #26 H21 #21 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022
H27 #27 C10 #11 2.691 0.454 0.822 -0.368 0.000 3.599 0.028
H27 #27 C13 #13 2.694 0.449 0.815 -0.366 0.000 3.599 0.028
H27 #27 H20 #20 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022
H27 #27 H21 #21 2.559 0.021 0.135 -0.114 0.000 2.970 0.022
H27 #27 H23 #23 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022
H27 #27 H24 #24 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CONBAI
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 12
PI PAIR ON SP2-N 16
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7
N3 #5 10 C3 #6 1 C4 #7 3 O4 #8 7
C5 #9 20 F5 #10 11 C6 #11 20 N1_ #12 10
C1_ #13 1 C2_ #14 3 O2_ #15 7 N3_ #16 10
C3_ #17 1 C4_ #18 3 O4_ #19 7 C5_ #20 20
F5_ #21 11 C6_ #22 20 H11 #23 5 H12 #24 5
H13 #25 5 H31 #26 5 H32 #27 5 H33 #28 5
H6 #29 5 H14 #30 5 H15 #31 5 H16 #32 5
H34 #33 5 H35 #34 5 H36 #35 5 H6_ #36 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN
N3 #5 NC=O C3 #6 CR C4 #7 C=ON O4 #8 O=CN
C5 #9 CR4R F5 #10 F C6 #11 CR4R N1_ #12 NC=O
C1_ #13 CR C2_ #14 CONN O2_ #15 O=CN N3_ #16 NC=O
C3_ #17 CR C4_ #18 C=ON O4_ #19 O=CN C5_ #20 CR4R
F5_ #21 F C6_ #22 CR4R H11 #23 HC H12 #24 HC
H13 #25 HC H31 #26 HC H32 #27 HC H33 #28 HC
H6 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC
H34 #33 HC H35 #34 HC H36 #35 HC H6_ #36 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.585 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570
N3 #5 -0.420 C3 #6 0.300 C4 #7 0.577 O4 #8 -0.570
C5 #9 0.351 F5 #10 -0.298 C6 #11 0.225 N1_ #12 -0.585
C1_ #13 0.300 C2_ #14 0.690 O2_ #15 -0.570 N3_ #16 -0.420
C3_ #17 0.300 C4_ #18 0.577 O4_ #19 -0.570 C5_ #20 0.351
F5_ #21 -0.298 C6_ #22 0.225 H11 #23 0.000 H12 #24 0.000
H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000
H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000
N3 #5 0.000 C3 #6 0.000 C4 #7 0.000 O4 #8 0.000
C5 #9 0.000 F5 #10 0.000 C6 #11 0.000 N1_ #12 0.000
C1_ #13 0.000 C2_ #14 0.000 O2_ #15 0.000 N3_ #16 0.000
C3_ #17 0.000 C4_ #18 0.000 O4_ #19 0.000 C5_ #20 0.000
F5_ #21 0.000 C6_ #22 0.000 H11 #23 0.000 H12 #24 0.000
H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000
H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -127.16493
Bond Stretching 4.01726
Angle Bending 13.67122
Out-of-Plane Bending -0.31984
Stretch-Bend -2.49626
Bond Torsion
Rotatable Bonds -5.19629
Ring Bonds 1.96301
Total Torsion -3.23327
Nonbonded
vdW Repulsion 80.98541
vdW Attraction -50.02431
Net vdW 30.96110
Electrostatic -169.76514
RMS gradient = 2.30E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 1 0 1.459 1.436 0.023 0.163 4.664
N1 #1 C2 #3 10 3 0 1.390 1.369 0.021 0.181 5.829
N1 #1 C6 #11 10 20 0 1.479 1.456 0.023 0.151 4.240
C1 #2 H11 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #2 H12 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #2 H13 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 O2 #4 3 7 0 1.231 1.222 0.009 0.081 12.950
C2 #3 N3 #5 3 10 0 1.393 1.369 0.024 0.228 5.829
N3 #5 C3 #6 10 1 0 1.455 1.436 0.019 0.115 4.664
N3 #5 C4 #7 10 3 0 1.404 1.369 0.035 0.484 5.829
C3 #6 H31 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #6 H32 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H33 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 O4 #8 3 7 0 1.239 1.222 0.017 0.257 12.950
C4 #7 C5 #9 3 20 0 1.543 1.530 0.013 0.041 3.298
C5 #9 F5 #10 20 11 0 1.363 1.348 0.015 0.104 6.339
C5 #9 C6 #11 20 20 0 1.539 1.526 0.013 0.044 3.663
C5 #9 C5_ #20 20 20 0 1.566 1.526 0.040 0.389 3.663
C6 #11 C6_ #22 20 20 0 1.551 1.526 0.025 0.161 3.663
C6 #11 H6 #29 20 5 0 1.097 1.093 0.004 0.007 4.852
N1_ #12 C1_ #13 10 1 0 1.457 1.436 0.021 0.136 4.664
N1_ #12 C2_ #14 10 3 0 1.388 1.369 0.019 0.143 5.829
N1_ #12 C6_ #22 10 20 0 1.473 1.456 0.017 0.087 4.240
C1_ #13 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C1_ #13 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C1_ #13 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C2_ #14 O2_ #15 3 7 0 1.231 1.222 0.009 0.079 12.950
C2_ #14 N3_ #16 3 10 0 1.393 1.369 0.024 0.225 5.829
N3_ #16 C3_ #17 10 1 0 1.454 1.436 0.018 0.103 4.664
N3_ #16 C4_ #18 10 3 0 1.401 1.369 0.032 0.413 5.829
C3_ #17 H34 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C3_ #17 H35 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C3_ #17 H36 #35 1 5 0 1.094 1.093 0.001 0.001 4.766
C4_ #18 O4_ #19 3 7 0 1.239 1.222 0.017 0.253 12.950
C4_ #18 C5_ #20 3 20 0 1.549 1.530 0.019 0.080 3.298
C5_ #20 F5_ #21 20 11 0 1.360 1.348 0.012 0.060 6.339
C5_ #20 C6_ #22 20 20 0 1.532 1.526 0.006 0.010 3.663
C6_ #22 H6_ #36 20 5 0 1.100 1.093 0.007 0.017 4.852
TOTAL BOND STRAIN ENERGY = 4.0173
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 116.282 119.600 -3.318 0.203 0.821
C1 N1 #1 C6 1 10 20 0 117.564 119.679 -2.115 0.096 0.960
C2 N1 #1 C6 3 10 20 0 124.978 122.540 2.438 0.120 0.936
N1 C1 #2 H11 10 1 5 0 108.969 107.646 1.323 0.028 0.740
N1 C1 #2 H12 10 1 5 0 109.347 107.646 1.701 0.046 0.740
N1 C1 #2 H13 10 1 5 0 110.800 107.646 3.154 0.158 0.740
H11 C1 #2 H12 5 1 5 0 109.049 108.836 0.213 0.001 0.516
H11 C1 #2 H13 5 1 5 0 109.745 108.836 0.909 0.009 0.516
H12 C1 #2 H13 5 1 5 0 108.905 108.836 0.069 0.000 0.516
N1 C2 #3 O2 10 3 7 0 120.643 127.152 -6.509 0.881 0.907
N1 C2 #3 N3 10 3 10 0 117.031 114.923 2.108 0.155 1.612
O2 C2 #3 N3 7 3 10 0 122.326 127.152 -4.826 0.479 0.907
C2 N3 #5 C3 3 10 1 0 116.812 119.600 -2.788 0.143 0.821
C2 N3 #5 C4 3 10 3 0 127.196 120.274 6.922 0.709 0.709
C3 N3 #5 C4 1 10 3 0 115.838 119.600 -3.762 0.261 0.821
N3 C3 #6 H31 10 1 5 0 108.229 107.646 0.583 0.005 0.740
N3 C3 #6 H32 10 1 5 0 111.841 107.646 4.195 0.277 0.740
N3 C3 #6 H33 10 1 5 0 110.685 107.646 3.039 0.147 0.740
H31 C3 #6 H32 5 1 5 0 108.967 108.836 0.131 0.000 0.516
H31 C3 #6 H33 5 1 5 0 108.846 108.836 0.010 0.000 0.516
H32 C3 #6 H33 5 1 5 0 108.220 108.836 -0.616 0.004 0.516
N3 C4 #7 O4 10 3 7 0 121.147 127.152 -6.005 0.747 0.907
N3 C4 #7 C5 10 3 20 0 116.470 115.213 1.257 0.035 1.019
O4 C4 #7 C5 7 3 20 0 122.374 129.492 -7.118 0.831 0.713
C4 C5 #9 F5 3 20 11 0 108.551 109.849 -1.298 0.044 1.184
C4 C5 #9 C6 3 20 20 0 115.661 118.273 -2.612 0.129 0.849
C4 C5 #9 C5_ 3 20 20 0 116.867 118.273 -1.406 0.037 0.849
F5 C5 #9 C6 11 20 20 0 112.317 116.673 -4.356 0.450 1.051
F5 C5 #9 C5_ 11 20 20 0 114.353 116.673 -2.320 0.126 1.051
C6 C5 #9 C5_ 20 20 20 4 88.059 90.294 -2.235 0.128 1.149
N1 C6 #11 C5 10 20 20 0 114.847 113.170 1.677 0.063 1.032
N1 C6 #11 C6_ 10 20 20 0 117.802 113.170 4.632 0.470 1.032
N1 C6 #11 H6 10 20 5 0 109.852 112.010 -2.158 0.069 0.663
C5 C6 #11 C6_ 20 20 20 4 87.127 90.294 -3.167 0.258 1.149
C5 C6 #11 H6 20 20 5 0 112.758 113.940 -1.182 0.017 0.564
C6_ C6 #11 H6 20 20 5 0 112.921 113.940 -1.019 0.013 0.564
C1_ N1_ #12 C2_ 1 10 3 0 117.620 119.600 -1.980 0.072 0.821
C1_ N1_ #12 C6_ 1 10 20 0 117.270 119.679 -2.409 0.124 0.960
C2_ N1_ #12 C6_ 3 10 20 0 124.627 122.540 2.087 0.088 0.936
N1_ C1_ #13 H14 10 1 5 0 108.498 107.646 0.852 0.012 0.740
N1_ C1_ #13 H15 10 1 5 0 110.530 107.646 2.884 0.132 0.740
N1_ C1_ #13 H16 10 1 5 0 109.949 107.646 2.303 0.085 0.740
H14 C1_ #13 H15 5 1 5 0 109.215 108.836 0.379 0.002 0.516
H14 C1_ #13 H16 5 1 5 0 109.830 108.836 0.994 0.011 0.516
H15 C1_ #13 H16 5 1 5 0 108.808 108.836 -0.028 0.000 0.516
N1_ C2_ #14 O2_ 10 3 7 0 121.081 127.152 -6.071 0.764 0.907
N1_ C2_ #14 N3_ 10 3 10 0 116.734 114.923 1.811 0.114 1.612
O2_ C2_ #14 N3_ 7 3 10 0 122.185 127.152 -4.967 0.508 0.907
C2_ N3_ #16 C3_ 3 10 1 0 116.579 119.600 -3.021 0.168 0.821
C2_ N3_ #16 C4_ 3 10 3 0 126.274 120.274 6.000 0.536 0.709
C3_ N3_ #16 C4_ 1 10 3 0 116.435 119.600 -3.165 0.184 0.821
N3_ C3_ #17 H34 10 1 5 0 111.363 107.646 3.717 0.218 0.740
N3_ C3_ #17 H35 10 1 5 0 108.377 107.646 0.731 0.009 0.740
N3_ C3_ #17 H36 10 1 5 0 110.731 107.646 3.085 0.151 0.740
H34 C3_ #17 H35 5 1 5 0 109.102 108.836 0.266 0.001 0.516
H34 C3_ #17 H36 5 1 5 0 108.328 108.836 -0.508 0.003 0.516
H35 C3_ #17 H36 5 1 5 0 108.897 108.836 0.061 0.000 0.516
N3_ C4_ #18 O4_ 10 3 7 0 121.247 127.152 -5.905 0.722 0.907
N3_ C4_ #18 C5_ 10 3 20 0 116.783 115.213 1.570 0.054 1.019
O4_ C4_ #18 C5_ 7 3 20 0 121.969 129.492 -7.523 0.931 0.713
C5 C5_ #20 C4_ 20 20 3 0 116.660 118.273 -1.613 0.049 0.849
C5 C5_ #20 F5_ 20 20 11 0 115.270 116.673 -1.403 0.046 1.051
C5 C5_ #20 C6_ 20 20 20 4 86.853 90.294 -3.441 0.305 1.149
C4_ C5_ #20 F5_ 3 20 11 0 108.018 109.849 -1.831 0.088 1.184
C4_ C5_ #20 C6_ 3 20 20 0 115.088 118.273 -3.185 0.193 0.849
F5_ C5_ #20 C6_ 11 20 20 0 113.996 116.673 -2.677 0.168 1.051
C6 C6_ #22 N1_ 20 20 10 0 117.906 113.170 4.736 0.491 1.032
C6 C6_ #22 C5_ 20 20 20 4 88.842 90.294 -1.452 0.054 1.149
C6 C6_ #22 H6_ 20 20 5 0 112.051 113.940 -1.889 0.045 0.564
N1_ C6_ #22 C5_ 10 20 20 0 114.873 113.170 1.703 0.065 1.032
N1_ C6_ #22 H6_ 10 20 5 0 110.549 112.010 -1.461 0.031 0.663
C5_ C6_ #22 H6_ 20 20 5 0 111.002 113.940 -2.938 0.109 0.564
TOTAL ANGLE STRAIN ENERGY = 13.6712
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 116.282 -3.318 0.023 0.004 -0.021
C2 N1 #1 C1 3 10 1 0 116.282 -3.318 0.021 -0.060 0.340
C1 N1 #1 C6 1 10 20 0 117.564 -2.115 0.023 -0.036 0.300
C6 N1 #1 C1 20 10 1 0 117.564 -2.115 0.023 -0.036 0.300
C2 N1 #1 C6 3 10 20 0 124.978 2.438 0.021 0.039 0.300
C6 N1 #1 C2 20 10 3 0 124.978 2.438 0.023 0.042 0.300
N1 C1 #2 H11 10 1 5 0 108.969 1.323 0.023 0.020 0.261
H11 C1 #2 N1 5 1 10 0 108.969 1.323 0.001 0.000 0.043
N1 C1 #2 H12 10 1 5 0 109.347 1.701 0.023 0.025 0.261
H12 C1 #2 N1 5 1 10 0 109.347 1.701 0.002 0.000 0.043
N1 C1 #2 H13 10 1 5 0 110.800 3.154 0.023 0.047 0.261
H13 C1 #2 N1 5 1 10 0 110.800 3.154 0.000 0.000 0.043
H11 C1 #2 H12 5 1 5 0 109.049 0.213 0.001 0.000 0.115
H12 C1 #2 H11 5 1 5 0 109.049 0.213 0.002 0.000 0.115
H11 C1 #2 H13 5 1 5 0 109.745 0.909 0.001 0.000 0.115
H13 C1 #2 H11 5 1 5 0 109.745 0.909 0.000 0.000 0.115
H12 C1 #2 H13 5 1 5 0 108.905 0.069 0.002 0.000 0.115
H13 C1 #2 H12 5 1 5 0 108.905 0.069 0.000 0.000 0.115
N1 C2 #3 O2 10 3 7 0 120.643 -6.509 0.021 -0.122 0.353
O2 C2 #3 N1 7 3 10 0 120.643 -6.509 0.009 -0.119 0.771
N1 C2 #3 N3 10 3 10 0 117.031 2.108 0.021 0.118 1.050
N3 C2 #3 N1 10 3 10 0 117.031 2.108 0.024 0.133 1.050
O2 C2 #3 N3 7 3 10 0 122.326 -4.826 0.009 -0.088 0.771
N3 C2 #3 O2 10 3 7 0 122.326 -4.826 0.024 -0.102 0.353
C2 N3 #5 C3 3 10 1 0 116.812 -2.788 0.024 -0.057 0.340
C3 N3 #5 C2 1 10 3 0 116.812 -2.788 0.019 0.003 -0.021
C2 N3 #5 C4 3 10 3 0 127.196 6.922 0.024 -0.091 -0.219
C4 N3 #5 C2 3 10 3 0 127.196 6.922 0.035 -0.134 -0.219
C3 N3 #5 C4 1 10 3 0 115.838 -3.762 0.019 0.004 -0.021
C4 N3 #5 C3 3 10 1 0 115.838 -3.762 0.035 -0.113 0.340
N3 C3 #6 H31 10 1 5 0 108.229 0.583 0.019 0.007 0.261
H31 C3 #6 N3 5 1 10 0 108.229 0.583 0.002 0.000 0.043
N3 C3 #6 H32 10 1 5 0 111.841 4.195 0.019 0.052 0.261
H32 C3 #6 N3 5 1 10 0 111.841 4.195 0.001 0.000 0.043
N3 C3 #6 H33 10 1 5 0 110.685 3.039 0.019 0.038 0.261
H33 C3 #6 N3 5 1 10 0 110.685 3.039 0.002 0.001 0.043
H31 C3 #6 H32 5 1 5 0 108.967 0.131 0.002 0.000 0.115
H32 C3 #6 H31 5 1 5 0 108.967 0.131 0.001 0.000 0.115
H31 C3 #6 H33 5 1 5 0 108.846 0.010 0.002 0.000 0.115
H33 C3 #6 H31 5 1 5 0 108.846 0.010 0.002 0.000 0.115
H32 C3 #6 H33 5 1 5 0 108.220 -0.616 0.001 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.220 -0.616 0.002 0.000 0.115
N3 C4 #7 O4 10 3 7 0 121.147 -6.005 0.035 -0.187 0.353
O4 C4 #7 N3 7 3 10 0 121.147 -6.005 0.017 -0.197 0.771
N3 C4 #7 C5 10 3 20 0 116.470 1.257 0.035 0.033 0.300
C5 C4 #7 N3 20 3 10 0 116.470 1.257 0.013 0.013 0.300
O4 C4 #7 C5 7 3 20 0 122.374 -7.118 0.017 -0.261 0.865
C5 C4 #7 O4 20 3 7 0 122.374 -7.118 0.013 0.043 -0.181
C4 C5 #9 F5 3 20 11 0 108.551 -1.298 0.013 -0.013 0.300
F5 C5 #9 C4 11 20 3 0 108.551 -1.298 0.015 -0.015 0.300
C4 C5 #9 C6 3 20 20 0 115.661 -2.612 0.013 -0.026 0.300
C6 C5 #9 C4 20 20 3 0 115.661 -2.612 0.013 -0.026 0.300
C4 C5 #9 C5_ 3 20 20 0 116.867 -1.406 0.013 -0.014 0.300
C5_ C5 #9 C4 20 20 3 0 116.867 -1.406 0.040 -0.042 0.300
F5 C5 #9 C6 11 20 20 0 112.317 -4.356 0.015 -0.050 0.300
C6 C5 #9 F5 20 20 11 0 112.317 -4.356 0.013 -0.043 0.300
F5 C5 #9 C5_ 11 20 20 0 114.353 -2.320 0.015 -0.027 0.300
C5_ C5 #9 F5 20 20 11 0 114.353 -2.320 0.040 -0.070 0.300
C6 C5 #9 C5_ 20 20 20 4 88.059 -2.235 0.013 -0.021 0.283
C5_ C5 #9 C6 20 20 20 4 88.059 -2.235 0.040 -0.064 0.283
N1 C6 #11 C5 10 20 20 0 114.847 1.677 0.023 0.029 0.300
C5 C6 #11 N1 20 20 10 0 114.847 1.677 0.013 0.017 0.300
N1 C6 #11 C6_ 10 20 20 0 117.802 4.632 0.023 0.080 0.300
C6_ C6 #11 N1 20 20 10 0 117.802 4.632 0.025 0.088 0.300
N1 C6 #11 H6 10 20 5 0 109.852 -2.158 0.023 -0.037 0.300
H6 C6 #11 N1 5 20 10 0 109.852 -2.158 0.004 -0.002 0.100
C5 C6 #11 C6_ 20 20 20 4 87.127 -3.167 0.013 -0.030 0.283
C6_ C6 #11 C5 20 20 20 4 87.127 -3.167 0.025 -0.057 0.283
C5 C6 #11 H6 20 20 5 0 112.758 -1.182 0.013 -0.003 0.079
H6 C6 #11 C5 5 20 20 0 112.758 -1.182 0.004 -0.001 0.101
C6_ C6 #11 H6 20 20 5 0 112.921 -1.019 0.025 -0.005 0.079
H6 C6 #11 C6_ 5 20 20 0 112.921 -1.019 0.004 -0.001 0.101
C1_ N1_ #12 C2_ 1 10 3 0 117.620 -1.980 0.021 0.002 -0.021
C2_ N1_ #12 C1_ 3 10 1 0 117.620 -1.980 0.019 -0.032 0.340
C1_ N1_ #12 C6_ 1 10 20 0 117.270 -2.409 0.021 -0.037 0.300
C6_ N1_ #12 C1_ 20 10 1 0 117.270 -2.409 0.017 -0.031 0.300
C2_ N1_ #12 C6_ 3 10 20 0 124.627 2.087 0.019 0.030 0.300
C6_ N1_ #12 C2_ 20 10 3 0 124.627 2.087 0.017 0.027 0.300
N1_ C1_ #13 H14 10 1 5 0 108.498 0.852 0.021 0.011 0.261
H14 C1_ #13 N1_ 5 1 10 0 108.498 0.852 0.001 0.000 0.043
N1_ C1_ #13 H15 10 1 5 0 110.530 2.884 0.021 0.039 0.261
H15 C1_ #13 N1_ 5 1 10 0 110.530 2.884 0.001 0.000 0.043
N1_ C1_ #13 H16 10 1 5 0 109.949 2.303 0.021 0.031 0.261
H16 C1_ #13 N1_ 5 1 10 0 109.949 2.303 0.001 0.000 0.043
H14 C1_ #13 H15 5 1 5 0 109.215 0.379 0.001 0.000 0.115
H15 C1_ #13 H14 5 1 5 0 109.215 0.379 0.001 0.000 0.115
H14 C1_ #13 H16 5 1 5 0 109.830 0.994 0.001 0.000 0.115
H16 C1_ #13 H14 5 1 5 0 109.830 0.994 0.001 0.000 0.115
H15 C1_ #13 H16 5 1 5 0 108.808 -0.028 0.001 0.000 0.115
H16 C1_ #13 H15 5 1 5 0 108.808 -0.028 0.001 0.000 0.115
N1_ C2_ #14 O2_ 10 3 7 0 121.081 -6.071 0.019 -0.101 0.353
O2_ C2_ #14 N1_ 7 3 10 0 121.081 -6.071 0.009 -0.109 0.771
N1_ C2_ #14 N3_ 10 3 10 0 116.734 1.811 0.019 0.090 1.050
N3_ C2_ #14 N1_ 10 3 10 0 116.734 1.811 0.024 0.113 1.050
O2_ C2_ #14 N3_ 7 3 10 0 122.185 -4.967 0.009 -0.089 0.771
N3_ C2_ #14 O2_ 10 3 7 0 122.185 -4.967 0.024 -0.104 0.353
C2_ N3_ #16 C3_ 3 10 1 0 116.579 -3.021 0.024 -0.061 0.340
C3_ N3_ #16 C2_ 1 10 3 0 116.579 -3.021 0.018 0.003 -0.021
C2_ N3_ #16 C4_ 3 10 3 0 126.274 6.000 0.024 -0.078 -0.219
C4_ N3_ #16 C2_ 3 10 3 0 126.274 6.000 0.032 -0.107 -0.219
C3_ N3_ #16 C4_ 1 10 3 0 116.435 -3.165 0.018 0.003 -0.021
C4_ N3_ #16 C3_ 3 10 1 0 116.435 -3.165 0.032 -0.088 0.340
N3_ C3_ #17 H34 10 1 5 0 111.363 3.717 0.018 0.043 0.261
H34 C3_ #17 N3_ 5 1 10 0 111.363 3.717 0.001 0.000 0.043
N3_ C3_ #17 H35 10 1 5 0 108.377 0.731 0.018 0.009 0.261
H35 C3_ #17 N3_ 5 1 10 0 108.377 0.731 0.002 0.000 0.043
N3_ C3_ #17 H36 10 1 5 0 110.731 3.085 0.018 0.036 0.261
H36 C3_ #17 N3_ 5 1 10 0 110.731 3.085 0.001 0.000 0.043
H34 C3_ #17 H35 5 1 5 0 109.102 0.266 0.001 0.000 0.115
H35 C3_ #17 H34 5 1 5 0 109.102 0.266 0.002 0.000 0.115
H34 C3_ #17 H36 5 1 5 0 108.328 -0.508 0.001 0.000 0.115
H36 C3_ #17 H34 5 1 5 0 108.328 -0.508 0.001 0.000 0.115
H35 C3_ #17 H36 5 1 5 0 108.897 0.061 0.002 0.000 0.115
H36 C3_ #17 H35 5 1 5 0 108.897 0.061 0.001 0.000 0.115
N3_ C4_ #18 O4_ 10 3 7 0 121.247 -5.905 0.032 -0.170 0.353
O4_ C4_ #18 N3_ 7 3 10 0 121.247 -5.905 0.017 -0.191 0.771
N3_ C4_ #18 C5_ 10 3 20 0 116.783 1.570 0.032 0.038 0.300
C5_ C4_ #18 N3_ 20 3 10 0 116.783 1.570 0.019 0.022 0.300
O4_ C4_ #18 C5_ 7 3 20 0 121.969 -7.523 0.017 -0.274 0.865
C5_ C4_ #18 O4_ 20 3 7 0 121.969 -7.523 0.019 0.064 -0.181
C5 C5_ #20 C4_ 20 20 3 0 116.660 -1.613 0.040 -0.049 0.300
C4_ C5_ #20 C5 3 20 20 0 116.660 -1.613 0.019 -0.023 0.300
C5 C5_ #20 F5_ 20 20 11 0 115.270 -1.403 0.040 -0.042 0.300
F5_ C5_ #20 C5 11 20 20 0 115.270 -1.403 0.012 -0.012 0.300
C5 C5_ #20 C6_ 20 20 20 4 86.853 -3.441 0.040 -0.098 0.283
C6_ C5_ #20 C5 20 20 20 4 86.853 -3.441 0.006 -0.015 0.283
C4_ C5_ #20 F5_ 3 20 11 0 108.018 -1.831 0.019 -0.026 0.300
F5_ C5_ #20 C4_ 11 20 3 0 108.018 -1.831 0.012 -0.016 0.300
C4_ C5_ #20 C6_ 3 20 20 0 115.088 -3.185 0.019 -0.045 0.300
C6_ C5_ #20 C4_ 20 20 3 0 115.088 -3.185 0.006 -0.015 0.300
F5_ C5_ #20 C6_ 11 20 20 0 113.996 -2.677 0.012 -0.023 0.300
C6_ C5_ #20 F5_ 20 20 11 0 113.996 -2.677 0.006 -0.012 0.300
C6 C6_ #22 N1_ 20 20 10 0 117.906 4.736 0.025 0.090 0.300
N1_ C6_ #22 C6 10 20 20 0 117.906 4.736 0.017 0.061 0.300
C6 C6_ #22 C5_ 20 20 20 4 88.842 -1.452 0.025 -0.026 0.283
C5_ C6_ #22 C6 20 20 20 4 88.842 -1.452 0.006 -0.006 0.283
C6 C6_ #22 H6_ 20 20 5 0 112.051 -1.889 0.025 -0.009 0.079
H6_ C6_ #22 C6 5 20 20 0 112.051 -1.889 0.007 -0.003 0.101
N1_ C6_ #22 C5_ 10 20 20 0 114.873 1.703 0.017 0.022 0.300
C5_ C6_ #22 N1_ 20 20 10 0 114.873 1.703 0.006 0.008 0.300
N1_ C6_ #22 H6_ 10 20 5 0 110.549 -1.461 0.017 -0.019 0.300
H6_ C6_ #22 N1_ 5 20 10 0 110.549 -1.461 0.007 -0.003 0.100
C5_ C6_ #22 H6_ 20 20 5 0 111.002 -2.938 0.006 -0.004 0.079
H6_ C6_ #22 C5_ 5 20 20 0 111.002 -2.938 0.007 -0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -2.4963
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C6 #11 1 10 3 20 -10.413 -0.048 -0.020
C1 N1 C6 C2 #3 1 10 20 3 10.533 -0.049 -0.020
C2 N1 C6 C1 #2 3 10 20 1 -11.407 -0.057 -0.020
N1 C2 O2 N3 #5 10 3 7 10 -0.216 0.000 0.113
N1 C2 N3 O2 #4 10 3 10 7 0.209 0.000 0.113
O2 C2 N3 N1 #1 7 3 10 10 -0.220 0.000 0.113
C2 N3 C3 C4 #7 3 10 1 3 -3.757 -0.006 -0.020
C2 N3 C4 C3 #6 3 10 3 1 4.210 -0.008 -0.020
C3 N3 C4 C2 #3 1 10 3 3 -3.725 -0.006 -0.020
N3 C4 O4 C5 #9 10 3 7 20 -1.001 0.003 0.129
N3 C4 C5 O4 #8 10 3 20 7 0.957 0.003 0.129
O4 C4 C5 N3 #5 7 3 20 10 -1.014 0.003 0.129
C1_ N1_ C2_ C6_ #22 1 10 3 20 6.750 -0.020 -0.020
C1_ N1_ C6_ C2_ #14 1 10 20 3 -6.729 -0.020 -0.020
C2_ N1_ C6_ C1_ #13 3 10 20 1 7.271 -0.023 -0.020
N1_ C2_ O2_ N3_ #16 10 3 7 10 0.058 0.000 0.113
N1_ C2_ N3_ O2_ #15 10 3 10 7 0.000 0.000 0.113
O2_ C2_ N3_ N1_ #12 7 3 10 10 0.059 0.000 0.113
C2_ N3_ C3_ C4_ #18 3 10 1 3 8.098 -0.029 -0.020
C2_ N3_ C4_ C3_ #17 3 10 3 1 -8.990 -0.035 -0.020
C3_ N3_ C4_ C2_ #14 1 10 3 3 8.088 -0.029 -0.020
N3_ C4_ O4_ C5_ #20 10 3 7 20 -0.276 0.000 0.129
N3_ C4_ C5_ O4_ #19 10 3 20 7 0.264 0.000 0.129
O4_ C4_ C5_ N3_ #16 7 3 20 10 -0.278 0.000 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3198
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 N3 #5 C3 10 3 10 1 0 -177.961 0.008 0.000 6.000 0.000
N1 C2 #3 N3 #5 C4 10 3 10 3 0 -2.679 0.013 0.000 6.000 0.000
N1 C6 #11 C5 #9 C4 10 20 20 3 0 21.935 0.141 0.000 0.000 0.200
N1 C6 #11 C5 #9 F5 10 20 20 11 0 147.297 0.114 0.000 0.000 0.200
N1 C6 #11 C5 #9 C5_ 10 20 20 20 0 -97.102 0.136 0.000 0.000 0.200
N1 C6 #11 C6_ #22 N1_ 10 20 20 10 0 -23.886 0.131 0.000 0.000 0.200
N1 C6 #11 C6_ #22 C5_ 10 20 20 20 0 93.847 0.120 0.000 0.000 0.200
N1 C6 #11 C6_ #22 H6_ 10 20 20 5 0 -153.907 0.080 0.000 0.000 0.200
C1 N1 #1 C2 #3 O2 1 10 3 7 0 -6.626 -0.377 -0.319 6.294 -0.147
C1 N1 #1 C2 #3 N3 1 10 3 10 0 173.132 0.086 0.000 6.000 0.000
C1 N1 #1 C6 #11 C5 1 10 20 20 0 176.840 0.000 0.000 0.000 0.000
C1 N1 #1 C6 #11 C6_ 1 10 20 20 0 76.371 0.000 0.000 0.000 0.000
C1 N1 #1 C6 #11 H6 1 10 20 5 0 -54.813 0.000 0.000 0.000 0.000
C2 N1 #1 C1 #2 H11 3 10 1 5 0 66.066 -0.336 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H12 3 10 1 5 0 -53.042 -0.810 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H13 3 10 1 5 0 -173.089 0.013 -2.099 1.363 0.021
C2 N1 #1 C6 #11 C5 3 10 20 20 0 -16.051 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #11 C6_ 3 10 20 20 0 -116.521 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #11 H6 3 10 20 5 0 112.296 0.000 0.000 0.000 0.000
C2 N3 #5 C3 #6 H31 3 10 1 5 0 93.478 0.385 -2.099 1.363 0.021
C2 N3 #5 C3 #6 H32 3 10 1 5 0 -26.565 -1.703 -2.099 1.363 0.021
C2 N3 #5 C3 #6 H33 3 10 1 5 0 -147.322 0.243 -2.099 1.363 0.021
C2 N3 #5 C4 #7 O4 3 10 3 7 0 -168.722 -0.027 0.776 -0.585 -0.145
C2 N3 #5 C4 #7 C5 3 10 3 20 0 10.161 0.187 0.000 6.000 0.000
O2 C2 #3 N1 #1 C6 7 3 10 20 0 -173.882 0.068 0.000 6.000 0.000
O2 C2 #3 N3 #5 C3 7 3 10 1 0 1.792 -0.459 -0.319 6.294 -0.147
O2 C2 #3 N3 #5 C4 7 3 10 3 0 177.074 -0.002 0.776 -0.585 -0.145
N3 C2 #3 N1 #1 C6 10 3 10 20 0 5.875 0.063 0.000 6.000 0.000
N3 C4 #7 C5 #9 F5 10 3 20 11 0 -146.817 -0.175 0.000 0.000 -0.300
N3 C4 #7 C5 #9 C6 10 3 20 20 0 -19.546 -0.228 0.000 0.000 -0.300
N3 C4 #7 C5 #9 C5_ 10 3 20 20 0 82.066 -0.089 0.000 0.000 -0.300
C3 N3 #5 C4 #7 O4 1 10 3 7 0 6.600 -0.377 -0.319 6.294 -0.147
C3 N3 #5 C4 #7 C5 1 10 3 20 0 -174.518 0.055 0.000 6.000 0.000
C4 N3 #5 C3 #6 H31 3 10 1 5 0 -82.347 0.156 -2.099 1.363 0.021
C4 N3 #5 C3 #6 H32 3 10 1 5 0 157.610 0.125 -2.099 1.363 0.021
C4 N3 #5 C3 #6 H33 3 10 1 5 0 36.853 -1.392 -2.099 1.363 0.021
C4 C5 #9 C6 #11 C6_ 3 20 20 20 0 141.368 0.000 0.000 0.000 0.000
C4 C5 #9 C6 #11 H6 3 20 20 5 0 -104.940 0.071 0.000 0.000 0.083
C4 C5 #9 C5_ #20 C4_ 3 20 20 3 0 -23.985 0.131 0.000 0.000 0.200
C4 C5 #9 C5_ #20 F5_ 3 20 20 11 0 104.313 0.168 0.000 0.000 0.200
C4 C5 #9 C5_ #20 C6_ 3 20 20 20 0 -140.573 0.000 0.000 0.000 0.000
O4 C4 #7 C5 #9 F5 7 3 20 11 0 32.050 0.291 0.000 0.400 0.400
O4 C4 #7 C5 #9 C6 7 3 20 20 0 159.322 0.000 0.000 0.000 0.000
O4 C4 #7 C5 #9 C5_ 7 3 20 20 0 -99.067 0.000 0.000 0.000 0.000
C5 C6 #11 C6_ #22 N1_ 20 20 20 10 0 -140.576 0.147 0.000 0.000 0.200
C5 C6 #11 C6_ #22 C5_ 20 20 20 20 4 -22.843 0.000 0.000 0.000 0.000
C5 C6 #11 C6_ #22 H6_ 20 20 20 5 0 89.403 0.120 -0.057 0.000 0.307
C5 C5_ #20 C4_ #18 N3_ 20 20 3 10 0 -114.348 -0.293 0.000 0.000 -0.300
C5 C5_ #20 C4_ #18 O4_ 20 20 3 7 0 65.340 0.000 0.000 0.000 0.000
C5 C5_ #20 C6_ #22 C6 20 20 20 20 4 22.435 0.000 0.000 0.000 0.000
C5 C5_ #20 C6_ #22 N1_ 20 20 20 10 0 142.874 0.136 0.000 0.000 0.200
C5 C5_ #20 C6_ #22 H6_ 20 20 20 5 0 -90.797 0.132 -0.057 0.000 0.307
F5 C5 #9 C6 #11 C6_ 11 20 20 20 0 -93.270 0.117 0.000 0.000 0.200
F5 C5 #9 C6 #11 H6 11 20 20 5 0 20.422 0.148 0.000 0.000 0.200
F5 C5 #9 C5_ #20 C4_ 11 20 20 3 0 -152.359 0.088 0.000 0.000 0.200
F5 C5 #9 C5_ #20 F5_ 11 20 20 11 0 -24.060 0.131 0.000 0.000 0.200
F5 C5 #9 C5_ #20 C6_ 11 20 20 20 0 91.054 0.106 0.000 0.000 0.200
C6 N1 #1 C1 #2 H11 20 10 1 5 0 -125.698 0.293 0.000 0.000 0.300
C6 N1 #1 C1 #2 H12 20 10 1 5 0 115.194 0.295 0.000 0.000 0.300
C6 N1 #1 C1 #2 H13 20 10 1 5 0 -4.853 0.295 0.000 0.000 0.300
C6 C5 #9 C5_ #20 C4_ 20 20 20 3 0 93.955 0.000 0.000 0.000 0.000
C6 C5 #9 C5_ #20 F5_ 20 20 20 11 0 -137.746 0.160 0.000 0.000 0.200
C6 C5 #9 C5_ #20 C6_ 20 20 20 20 4 -22.632 0.000 0.000 0.000 0.000
C6 C6_ #22 N1_ #12 C1_ 20 20 10 1 0 -101.790 0.000 0.000 0.000 0.000
C6 C6_ #22 N1_ #12 C2_ 20 20 10 3 0 86.397 0.000 0.000 0.000 0.000
C6 C6_ #22 C5_ #20 C4_ 20 20 20 3 0 -95.628 0.000 0.000 0.000 0.000
C6 C6_ #22 C5_ #20 F5_ 20 20 20 11 0 138.763 0.156 0.000 0.000 0.200
N1_ C2_ #14 N3_ #16 C3_ 10 3 10 1 0 -172.899 0.092 0.000 6.000 0.000
N1_ C2_ #14 N3_ #16 C4_ 10 3 10 3 0 17.164 0.523 0.000 6.000 0.000
N1_ C6_ #22 C6 #11 H6 10 20 20 5 0 105.889 0.174 0.000 0.000 0.200
N1_ C6_ #22 C5_ #20 C4_ 10 20 20 3 0 24.811 0.127 0.000 0.000 0.200
N1_ C6_ #22 C5_ #20 F5_ 10 20 20 11 0 -100.798 0.154 0.000 0.000 0.200
C1_ N1_ #12 C2_ #14 O2_ 1 10 3 7 0 3.776 -0.437 -0.319 6.294 -0.147
C1_ N1_ #12 C2_ #14 N3_ 1 10 3 10 0 -176.159 0.027 0.000 6.000 0.000
C1_ N1_ #12 C6_ #22 C5_ 1 10 20 20 0 155.482 0.000 0.000 0.000 0.000
C1_ N1_ #12 C6_ #22 H6_ 1 10 20 5 0 28.920 0.000 0.000 0.000 0.000
C2_ N1_ #12 C1_ #13 H14 3 10 1 5 0 79.087 0.071 -2.099 1.363 0.021
C2_ N1_ #12 C1_ #13 H15 3 10 1 5 0 -40.639 -1.263 -2.099 1.363 0.021
C2_ N1_ #12 C1_ #13 H16 3 10 1 5 0 -160.782 0.094 -2.099 1.363 0.021
C2_ N1_ #12 C6_ #22 C5_ 3 10 20 20 0 -16.332 0.000 0.000 0.000 0.000
C2_ N1_ #12 C6_ #22 H6_ 3 10 20 5 0 -142.893 0.000 0.000 0.000 0.000
C2_ N3_ #16 C3_ #17 H34 3 10 1 5 0 29.691 -1.616 -2.099 1.363 0.021
C2_ N3_ #16 C3_ #17 H35 3 10 1 5 0 -90.323 0.330 -2.099 1.363 0.021
C2_ N3_ #16 C3_ #17 H36 3 10 1 5 0 150.295 0.207 -2.099 1.363 0.021
C2_ N3_ #16 C4_ #18 O4_ 3 10 3 7 0 173.407 -0.009 0.776 -0.585 -0.145
C2_ N3_ #16 C4_ #18 C5_ 3 10 3 20 0 -6.902 0.087 0.000 6.000 0.000
O2_ C2_ #14 N1_ #12 C6_ 7 3 10 20 0 175.563 0.036 0.000 6.000 0.000
O2_ C2_ #14 N3_ #16 C3_ 7 3 10 1 0 7.167 -0.362 -0.319 6.294 -0.147
O2_ C2_ #14 N3_ #16 C4_ 7 3 10 3 0 -162.770 -0.061 0.776 -0.585 -0.145
N3_ C2_ #14 N1_ #12 C6_ 10 3 10 20 0 -4.372 0.035 0.000 6.000 0.000
N3_ C4_ #18 C5_ #20 F5_ 10 3 20 11 0 113.922 -0.292 0.000 0.000 -0.300
N3_ C4_ #18 C5_ #20 C6_ 10 3 20 20 0 -14.722 -0.258 0.000 0.000 -0.300
C3_ N3_ #16 C4_ #18 O4_ 1 10 3 7 0 3.457 -0.442 -0.319 6.294 -0.147
C3_ N3_ #16 C4_ #18 C5_ 1 10 3 20 0 -176.852 0.018 0.000 6.000 0.000
C4_ N3_ #16 C3_ #17 H34 3 10 1 5 0 -159.360 0.108 -2.099 1.363 0.021
C4_ N3_ #16 C3_ #17 H35 3 10 1 5 0 80.626 0.112 -2.099 1.363 0.021
C4_ N3_ #16 C3_ #17 H36 3 10 1 5 0 -38.756 -1.328 -2.099 1.363 0.021
C4_ C5_ #20 C6_ #22 H6_ 3 20 20 5 0 151.140 0.039 0.000 0.000 0.083
O4_ C4_ #18 C5_ #20 F5_ 7 3 20 11 0 -66.390 0.347 0.000 0.400 0.400
O4_ C4_ #18 C5_ #20 C6_ 7 3 20 20 0 164.967 0.000 0.000 0.000 0.000
C5_ C5 #9 C6 #11 C6_ 20 20 20 20 4 22.330 0.000 0.000 0.000 0.000
C5_ C5 #9 C6 #11 H6 20 20 20 5 0 136.023 0.248 -0.057 0.000 0.307
C5_ C6_ #22 C6 #11 H6 20 20 20 5 0 -136.378 0.246 -0.057 0.000 0.307
F5_ C5_ #20 C6_ #22 H6_ 11 20 20 5 0 25.530 0.123 0.000 0.000 0.200
C6_ N1_ #12 C1_ #13 H14 20 10 1 5 0 -93.314 0.176 0.000 0.000 0.300
C6_ N1_ #12 C1_ #13 H15 20 10 1 5 0 146.960 0.174 0.000 0.000 0.300
C6_ N1_ #12 C1_ #13 H16 20 10 1 5 0 26.817 0.175 0.000 0.000 0.300
H6 C6 #11 C6_ #22 H6_ 5 20 20 5 0 -24.132 0.276 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = -3.2333
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-144.000 30.961 80.985 -50.024 -169.765 -5.196
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 C1 #2 2.679 1.861 3.026 -1.164 -15.613 3.747 0.067
N3 #5 C1 #2 3.687 -0.058 0.148 -0.206 -8.402 3.914 0.070
C3 #6 N1 #1 3.691 -0.058 0.147 -0.205 -11.691 3.914 0.070
C3 #6 O2 #4 2.720 1.556 2.612 -1.056 -15.379 3.747 0.067
C4 #7 N1 #1 2.877 1.515 2.577 -1.063 -28.730 3.938 0.070
C4 #7 C1 #2 4.326 -0.054 0.022 -0.076 13.139 3.961 0.068
C4 #7 O2 #4 3.615 -0.061 0.114 -0.174 -22.348 3.776 0.066
O4 #8 N1 #1 4.105 -0.054 0.019 -0.073 26.656 3.717 0.070
O4 #8 C2 #3 3.605 -0.060 0.118 -0.178 -26.798 3.776 0.066
O4 #8 C3 #6 2.694 1.743 2.866 -1.123 -15.526 3.747 0.067
C5 #9 C1 #2 3.882 -0.068 0.081 -0.149 6.672 3.938 0.068
C5 #9 C2 #3 2.955 1.132 2.036 -0.903 20.074 3.961 0.068
C5 #9 O2 #4 4.186 -0.049 0.016 -0.064 -15.686 3.747 0.067
C5 #9 C3 #6 3.828 -0.066 0.097 -0.163 6.764 3.938 0.068
F5 #10 N1 #1 3.662 -0.054 0.040 -0.093 11.698 3.568 0.055
F5 #10 N3 #5 3.570 -0.055 0.055 -0.110 8.613 3.568 0.055
F5 #10 O4 #8 2.728 0.201 0.668 -0.467 15.226 3.287 0.070
C6 #11 O2 #4 3.654 -0.065 0.091 -0.157 -8.622 3.747 0.067
C6 #11 N3 #5 2.874 1.425 2.456 -1.031 -8.051 3.914 0.070
C6 #11 C3 #6 4.326 -0.053 0.020 -0.073 5.124 3.938 0.068
C6 #11 O4 #8 3.740 -0.067 0.068 -0.135 -8.427 3.747 0.067
N1_ #12 N1 #1 2.980 0.842 1.654 -0.812 28.140 3.890 0.072
N1_ #12 C1 #2 3.181 0.311 0.848 -0.537 -18.044 3.914 0.070
N1_ #12 C2 #3 4.100 -0.066 0.041 -0.107 -32.302 3.938 0.070
N1_ #12 C5 #9 3.440 0.022 0.346 -0.324 -14.657 3.914 0.070
C1_ #13 N1 #1 3.955 -0.069 0.061 -0.130 -14.558 3.914 0.070
C1_ #13 C1 #2 3.698 -0.055 0.150 -0.204 7.979 3.938 0.068
C1_ #13 C6 #11 3.535 -0.014 0.260 -0.274 4.690 3.938 0.068
C2_ #14 N1 #1 3.398 0.064 0.429 -0.364 -38.885 3.938 0.070
C2_ #14 C1 #2 3.608 -0.031 0.218 -0.249 18.796 3.961 0.068
C2_ #14 C2 #3 4.172 -0.063 0.037 -0.100 37.451 3.984 0.068
C2_ #14 C5 #9 4.061 -0.066 0.049 -0.115 19.564 3.961 0.068
C2_ #14 C6 #11 3.452 0.039 0.371 -0.332 11.042 3.961 0.068
O2_ #15 C1 #2 4.228 -0.046 0.014 -0.060 -13.279 3.747 0.067
O2_ #15 C1_ #13 2.710 1.626 2.706 -1.081 -15.435 3.747 0.067
N3_ #16 N1 #1 3.335 0.085 0.478 -0.393 24.114 3.890 0.072
N3_ #16 C1 #2 3.977 -0.069 0.057 -0.126 -10.396 3.914 0.070
N3_ #16 C2 #3 3.676 -0.053 0.166 -0.218 -25.831 3.938 0.070
N3_ #16 O2 #4 4.296 -0.043 0.011 -0.054 18.298 3.717 0.070
N3_ #16 N3 #5 3.968 -0.071 0.056 -0.127 14.587 3.890 0.072
N3_ #16 C4 #7 4.100 -0.066 0.041 -0.107 -19.397 3.938 0.070
N3_ #16 C5 #9 3.644 -0.051 0.172 -0.223 -9.942 3.914 0.070
N3_ #16 C6 #11 3.493 -0.005 0.288 -0.293 -8.860 3.914 0.070
N3_ #16 C1_ #13 3.695 -0.059 0.145 -0.204 -8.385 3.914 0.070
C3_ #17 N1 #1 4.366 -0.051 0.017 -0.068 -13.204 3.914 0.070
C3_ #17 C2 #3 4.371 -0.052 0.019 -0.071 15.553 3.961 0.068
C3_ #17 N1_ #12 3.680 -0.057 0.152 -0.209 -11.725 3.914 0.070
C3_ #17 O2_ #15 2.715 1.590 2.657 -1.068 -15.406 3.747 0.067
C4_ #18 N1 #1 3.263 0.209 0.682 -0.473 -33.834 3.938 0.070
C4_ #18 C1 #2 4.337 -0.054 0.021 -0.075 13.107 3.961 0.068
C4_ #18 C2 #3 3.439 0.061 0.414 -0.353 37.887 3.984 0.068
C4_ #18 O2 #4 4.328 -0.043 0.011 -0.054 -24.945 3.776 0.066
C4_ #18 N3 #5 3.248 0.231 0.718 -0.487 -24.404 3.938 0.070
C4_ #18 C3 #6 4.245 -0.058 0.028 -0.086 13.389 3.961 0.068
C4_ #18 C4 #7 3.013 0.943 1.770 -0.827 27.067 3.984 0.068
C4_ #18 O4 #8 3.813 -0.065 0.058 -0.123 -28.273 3.776 0.066
C4_ #18 F5 #10 3.804 -0.047 0.028 -0.075 -11.110 3.638 0.050
C4_ #18 C6 #11 3.075 0.653 1.353 -0.700 10.348 3.961 0.068
C4_ #18 N1_ #12 2.870 1.557 2.635 -1.078 -28.794 3.938 0.070
C4_ #18 C1_ #13 4.311 -0.055 0.023 -0.078 13.185 3.961 0.068
C4_ #18 O2_ #15 3.591 -0.058 0.124 -0.182 -22.499 3.776 0.066
O4_ #19 N1 #1 4.043 -0.057 0.023 -0.081 27.057 3.717 0.070
O4_ #19 C2 #3 3.810 -0.065 0.059 -0.124 -33.836 3.776 0.066
O4_ #19 N3 #5 3.254 0.030 0.362 -0.333 24.067 3.717 0.070
O4_ #19 C3 #6 3.865 -0.064 0.045 -0.109 -14.509 3.747 0.067
O4_ #19 C4 #7 3.028 0.375 0.926 -0.551 -35.486 3.776 0.066
O4_ #19 O4 #8 3.500 -0.076 0.074 -0.150 30.391 3.493 0.076
O4_ #19 C5 #9 3.207 0.082 0.448 -0.366 -15.297 3.747 0.067
O4_ #19 C6 #11 3.978 -0.059 0.031 -0.090 -10.574 3.747 0.067
O4_ #19 N1_ #12 4.107 -0.054 0.019 -0.073 26.644 3.717 0.070
O4_ #19 C2_ #14 3.601 -0.059 0.120 -0.179 -26.826 3.776 0.066
O4_ #19 C3_ #17 2.703 1.676 2.775 -1.099 -15.475 3.747 0.067
C5_ #20 N1 #1 3.035 0.684 1.411 -0.727 -16.580 3.914 0.070
C5_ #20 C1 #2 4.179 -0.060 0.031 -0.092 8.271 3.938 0.068
C5_ #20 C2 #3 3.603 -0.030 0.222 -0.251 22.018 3.961 0.068
C5_ #20 N3 #5 3.365 0.074 0.448 -0.374 -10.754 3.914 0.070
C5_ #20 O4 #8 3.464 -0.044 0.178 -0.222 -14.179 3.747 0.067
C5_ #20 C1_ #13 3.826 -0.066 0.098 -0.164 6.768 3.938 0.068
C5_ #20 C2_ #14 2.939 1.215 2.151 -0.936 20.183 3.961 0.068
C5_ #20 O2_ #15 4.153 -0.050 0.017 -0.068 -15.809 3.747 0.067
C5_ #20 C3_ #17 3.840 -0.066 0.093 -0.160 6.744 3.938 0.068
F5_ #21 C4 #7 3.512 -0.048 0.079 -0.127 -12.024 3.638 0.050
F5_ #21 F5 #10 2.757 -0.050 0.224 -0.273 7.879 2.992 0.080
F5_ #21 C6 #11 3.326 -0.033 0.141 -0.174 -4.946 3.604 0.052
F5_ #21 N1_ #12 3.357 -0.045 0.120 -0.165 12.748 3.568 0.055
F5_ #21 C2_ #14 3.753 -0.048 0.034 -0.082 -17.955 3.638 0.050
F5_ #21 N3_ #16 3.363 -0.046 0.117 -0.163 9.134 3.568 0.055
F5_ #21 O4_ #19 2.929 -0.003 0.292 -0.295 14.201 3.287 0.070
C6_ #22 C1 #2 3.316 0.138 0.552 -0.414 4.996 3.938 0.068
C6_ #22 C2 #3 3.684 -0.049 0.169 -0.217 10.355 3.961 0.068
C6_ #22 N3 #5 3.951 -0.069 0.062 -0.131 -7.846 3.914 0.070
C6_ #22 C4 #7 3.498 0.012 0.316 -0.304 9.112 3.961 0.068
C6_ #22 F5 #10 2.851 0.369 0.842 -0.472 -5.755 3.604 0.052
C6_ #22 O2_ #15 3.649 -0.065 0.093 -0.158 -8.636 3.747 0.067
C6_ #22 N3_ #16 2.853 1.557 2.636 -1.080 -8.109 3.914 0.070
C6_ #22 C3_ #17 4.304 -0.054 0.021 -0.076 5.150 3.938 0.068
C6_ #22 O4_ #19 3.741 -0.067 0.068 -0.135 -8.426 3.747 0.067
H11 #23 C2 #3 2.735 0.407 0.752 -0.345 0.000 3.633 0.027
H11 #23 O2 #4 2.689 0.136 0.399 -0.263 0.000 3.280 0.036
H11 #23 C6 #11 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028
H11 #23 N1_ #12 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H11 #23 C1_ #13 3.759 -0.026 0.016 -0.042 0.000 3.599 0.028
H11 #23 C2_ #14 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H11 #23 N3_ #16 3.637 -0.029 0.023 -0.052 0.000 3.563 0.030
H11 #23 C6_ #22 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028
H12 #24 C2 #3 2.648 0.614 1.038 -0.425 0.000 3.633 0.027
H12 #24 O2 #4 2.602 0.248 0.573 -0.325 0.000 3.280 0.036
H12 #24 C6 #11 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #25 C2 #3 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027
H13 #25 C6 #11 2.549 0.872 1.393 -0.521 0.000 3.599 0.028
H13 #25 N1_ #12 2.847 0.180 0.435 -0.255 0.000 3.563 0.030
H13 #25 C1_ #13 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H13 #25 C2_ #14 3.599 -0.027 0.031 -0.058 0.000 3.633 0.027
H13 #25 C6_ #22 3.063 0.042 0.202 -0.160 0.000 3.599 0.028
H31 #26 C2 #3 2.944 0.130 0.345 -0.215 0.000 3.633 0.027
H31 #26 O2 #4 3.154 -0.034 0.059 -0.093 0.000 3.280 0.036
H31 #26 C4 #7 2.852 0.223 0.487 -0.264 0.000 3.633 0.027
H31 #26 O4 #8 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036
H32 #27 C2 #3 2.553 0.930 1.466 -0.536 0.000 3.633 0.027
H32 #27 O2 #4 2.360 0.939 1.547 -0.607 0.000 3.280 0.036
H32 #27 C4 #7 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027
H33 #28 C2 #3 3.292 -0.010 0.094 -0.104 0.000 3.633 0.027
H33 #28 C4 #7 2.568 0.873 1.389 -0.516 0.000 3.633 0.027
H33 #28 O4 #8 2.433 0.651 1.151 -0.500 0.000 3.280 0.036
H33 #28 O4_ #19 3.545 -0.030 0.013 -0.043 0.000 3.280 0.036
H6 #29 C1 #2 2.753 0.333 0.652 -0.318 0.000 3.599 0.028
H6 #29 C2 #3 3.205 0.006 0.130 -0.124 0.000 3.633 0.027
H6 #29 N3 #5 3.574 -0.030 0.029 -0.058 0.000 3.563 0.030
H6 #29 C4 #7 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027
H6 #29 F5 #10 2.526 0.069 0.303 -0.235 0.000 2.981 0.040
H6 #29 N1_ #12 3.249 -0.014 0.094 -0.108 0.000 3.563 0.030
H6 #29 C1_ #13 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H6 #29 C5_ #20 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H6 #29 H13 #25 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H14 #30 C2_ #14 2.845 0.232 0.500 -0.268 0.000 3.633 0.027
H14 #30 O2_ #15 2.967 -0.012 0.127 -0.139 0.000 3.280 0.036
H14 #30 C6_ #22 3.015 0.065 0.243 -0.177 0.000 3.599 0.028
H15 #31 C1 #2 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028
H15 #31 C2_ #14 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H15 #31 O2_ #15 2.455 0.580 1.053 -0.473 0.000 3.280 0.036
H15 #31 C6_ #22 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H15 #31 H13 #25 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H16 #32 C1 #2 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H16 #32 C6 #11 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028
H16 #32 C2_ #14 3.328 -0.015 0.083 -0.097 0.000 3.633 0.027
H16 #32 C6_ #22 2.577 0.770 1.256 -0.486 0.000 3.599 0.028
H16 #32 H13 #25 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022
H34 #33 C2_ #14 2.552 0.935 1.472 -0.537 0.000 3.633 0.027
H34 #33 O2_ #15 2.406 0.745 1.281 -0.536 0.000 3.280 0.036
H34 #33 C4_ #18 3.337 -0.016 0.080 -0.096 0.000 3.633 0.027
H35 #34 C2_ #14 2.917 0.153 0.381 -0.228 0.000 3.633 0.027
H35 #34 O2_ #15 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036
H35 #34 C4_ #18 2.846 0.230 0.498 -0.267 0.000 3.633 0.027
H35 #34 O4_ #19 2.972 -0.014 0.124 -0.137 0.000 3.280 0.036
H36 #35 C2_ #14 3.299 -0.011 0.092 -0.103 0.000 3.633 0.027
H36 #35 C4_ #18 2.588 0.802 1.293 -0.492 0.000 3.633 0.027
H36 #35 O4_ #19 2.418 0.702 1.222 -0.520 0.000 3.280 0.036
H6_ #36 N1 #1 3.491 -0.029 0.038 -0.068 0.000 3.563 0.030
H6_ #36 C5 #9 2.633 0.599 1.023 -0.424 0.000 3.599 0.028
H6_ #36 F5 #10 2.826 -0.035 0.079 -0.113 0.000 2.981 0.040
H6_ #36 C1_ #13 2.605 0.680 1.133 -0.454 0.000 3.599 0.028
H6_ #36 C2_ #14 3.354 -0.018 0.075 -0.092 0.000 3.633 0.027
H6_ #36 N3_ #16 3.819 -0.026 0.012 -0.038 0.000 3.563 0.030
H6_ #36 C4_ #18 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H6_ #36 F5_ #21 2.538 0.059 0.287 -0.228 0.000 2.981 0.040
H6_ #36 H6 #29 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H6_ #36 H14 #30 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022
H6_ #36 H16 #32 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CONFAM
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 C1 #2 3 C2 #3 1 O1 #4 6
N1 #5 10 H1 #6 5 H2 #7 5 H3 #8 5
H4 #9 28 H5 #10 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C C1 #2 C=SN C2 #3 CR O1 #4 OC=S
N1 #5 NC=S H1 #6 HC H2 #7 HC H3 #8 HC
H4 #9 HNCS H5 #10 HNCS
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 C1 #2 0.590 C2 #3 0.280 O1 #4 -0.430
N1 #5 -0.800 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000
H4 #9 0.370 H5 #10 0.370
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000
N1 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000
H4 #9 0.000 H5 #10 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -44.68386
Bond Stretching 0.34810
Angle Bending 6.36138
Out-of-Plane Bending 0.00000
Stretch-Bend -0.21806
Bond Torsion
Rotatable Bonds 0.83807
Ring Bonds 0.00000
Total Torsion 0.83807
Nonbonded
vdW Repulsion 10.51414
vdW Attraction -4.68867
Net vdW 5.82546
Electrostatic -57.83881
RMS gradient = 1.69E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 16 3 0 1.654 1.665 -0.011 0.045 4.735
C1 #2 O1 #4 3 6 0 1.352 1.355 -0.003 0.005 5.801
C1 #2 N1 #5 3 10 0 1.353 1.369 -0.016 0.116 5.829
C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.159 5.047
C2 #3 H1 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #3 H2 #7 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #3 H3 #8 1 5 0 1.094 1.093 0.001 0.000 4.766
N1 #5 H4 #9 10 28 0 1.010 1.015 -0.005 0.012 6.663
N1 #5 H5 #10 10 28 0 1.010 1.015 -0.005 0.010 6.663
TOTAL BOND STRAIN ENERGY = 0.3481
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #2 O1 16 3 6 0 126.203 116.317 9.886 2.531 1.269
S1 C1 #2 N1 16 3 10 0 122.831 123.150 -0.319 0.002 1.005
O1 C1 #2 N1 6 3 10 0 110.966 112.187 -1.221 0.046 1.405
O1 C2 #3 H1 6 1 5 0 110.564 108.577 1.987 0.067 0.781
O1 C2 #3 H2 6 1 5 0 110.560 108.577 1.983 0.066 0.781
O1 C2 #3 H3 6 1 5 0 107.531 108.577 -1.046 0.019 0.781
H1 C2 #3 H2 5 1 5 0 111.641 108.836 2.805 0.087 0.516
H1 C2 #3 H3 5 1 5 0 108.197 108.836 -0.639 0.005 0.516
H2 C2 #3 H3 5 1 5 0 108.201 108.836 -0.635 0.005 0.516
C1 O1 #4 C2 3 6 1 0 121.624 108.055 13.569 3.373 0.923
C1 N1 #5 H4 3 10 28 0 119.862 120.277 -0.415 0.002 0.575
C1 N1 #5 H5 3 10 28 0 120.377 120.277 0.100 0.000 0.575
H4 N1 #5 H5 28 10 28 0 119.761 115.630 4.131 0.158 0.435
TOTAL ANGLE STRAIN ENERGY = 6.3614
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #2 O1 16 3 6 0 126.203 9.886 -0.011 -0.141 0.500
O1 C1 #2 S1 6 3 16 0 126.203 9.886 -0.003 -0.026 0.300
S1 C1 #2 N1 16 3 10 0 122.831 -0.319 -0.011 0.005 0.500
N1 C1 #2 S1 10 3 16 0 122.831 -0.319 -0.016 0.004 0.300
O1 C1 #2 N1 6 3 10 0 110.966 -1.221 -0.003 0.003 0.300
N1 C1 #2 O1 10 3 6 0 110.966 -1.221 -0.016 0.015 0.300
O1 C2 #3 H1 6 1 5 0 110.564 1.987 0.021 0.046 0.436
H1 C2 #3 O1 5 1 6 0 110.564 1.987 0.001 0.000 0.013
O1 C2 #3 H2 6 1 5 0 110.560 1.983 0.021 0.046 0.436
H2 C2 #3 O1 5 1 6 0 110.560 1.983 0.001 0.000 0.013
O1 C2 #3 H3 6 1 5 0 107.531 -1.046 0.021 -0.024 0.436
H3 C2 #3 O1 5 1 6 0 107.531 -1.046 0.001 0.000 0.013
H1 C2 #3 H2 5 1 5 0 111.641 2.805 0.001 0.001 0.115
H2 C2 #3 H1 5 1 5 0 111.641 2.805 0.001 0.001 0.115
H1 C2 #3 H3 5 1 5 0 108.197 -0.639 0.001 0.000 0.115
H3 C2 #3 H1 5 1 5 0 108.197 -0.639 0.001 0.000 0.115
H2 C2 #3 H3 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
H3 C2 #3 H2 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
C1 O1 #4 C2 3 6 1 0 121.624 13.569 -0.003 -0.030 0.252
C2 O1 #4 C1 1 6 3 0 121.624 13.569 0.021 -0.111 -0.153
C1 N1 #5 H4 3 10 28 0 119.862 -0.415 -0.016 0.002 0.137
H4 N1 #5 C1 28 10 3 0 119.862 -0.415 -0.005 0.000 0.066
C1 N1 #5 H5 3 10 28 0 120.377 0.100 -0.016 -0.001 0.137
H5 N1 #5 C1 28 10 3 0 120.377 0.100 -0.005 0.000 0.066
H4 N1 #5 H5 28 10 28 0 119.761 4.131 -0.005 -0.004 0.081
H5 N1 #5 H4 28 10 28 0 119.761 4.131 -0.005 -0.004 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2181
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 O1 N1 #5 16 3 6 10 0.000 0.000 0.130
S1 C1 N1 O1 #4 16 3 10 6 0.000 0.000 0.130
O1 C1 N1 S1 #1 6 3 10 16 0.000 0.000 0.130
C1 N1 H4 H5 #10 3 10 28 28 0.000 0.000 -0.019
C1 N1 H5 H4 #9 3 10 28 28 0.000 0.000 -0.019
H4 N1 H5 C1 #2 28 10 28 3 0.000 0.000 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 O1 #4 C2 16 3 6 1 0 0.001 0.000 0.000 5.500 0.000
S1 C1 #2 N1 #5 H4 16 3 10 28 0 -179.997 0.000 0.000 6.000 0.000
S1 C1 #2 N1 #5 H5 16 3 10 28 0 -0.001 0.000 0.000 6.000 0.000
C1 O1 #4 C2 #3 H1 3 6 1 5 0 62.074 0.419 0.572 0.000 -0.304
C1 O1 #4 C2 #3 H2 3 6 1 5 0 -62.078 0.419 0.572 0.000 -0.304
C1 O1 #4 C2 #3 H3 3 6 1 5 0 179.997 0.000 0.572 0.000 -0.304
C2 O1 #4 C1 #2 N1 1 6 3 10 0 -179.999 0.000 0.000 5.500 0.000
O1 C1 #2 N1 #5 H4 6 3 10 28 0 0.004 0.000 0.000 6.000 0.000
O1 C1 #2 N1 #5 H5 6 3 10 28 0 180.000 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.8381
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-51.175 5.825 10.514 -4.689 -57.839 0.838
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #3 S1 #1 3.085 3.831 6.078 -2.247 -8.453 4.372 0.118
N1 #5 C2 #3 3.592 -0.040 0.205 -0.245 -15.318 3.914 0.070
H1 #6 S1 #1 3.051 0.782 1.346 -0.563 0.000 4.159 0.038
H1 #6 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027
H2 #7 S1 #1 3.051 0.782 1.346 -0.564 0.000 4.159 0.038
H2 #7 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027
H3 #8 S1 #1 4.161 -0.038 0.038 -0.076 0.000 4.159 0.038
H3 #8 C1 #2 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027
H4 #9 O1 #4 2.371 -0.018 0.032 -0.049 -16.369 2.469 0.019
H5 #10 S1 #1 2.808 -0.026 0.044 -0.070 -12.251 2.912 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CONLIA
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 34 N2 #2 34 C1 #3 1 C2 #4 1
C3 #5 1 C5 #6 1 C6 #7 1 C7 #8 1
C8 #9 1 H1 #10 5 H2 #11 5 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5 H9 #16 5
H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5
H14 #21 5 H15 #22 5 H16 #23 5 H17 #24 5
H18 #25 5 H19 #26 5 H20 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR+ N2 #2 NR+ C1 #3 CR C2 #4 CR
C3 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR
C8 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC H9 #16 HC
H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC
H14 #21 HC H15 #22 HC H16 #23 HC H17 #24 HC
H18 #25 HC H19 #26 HC H20 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -1.012 N2 #2 -1.012 C1 #3 0.503 C2 #4 0.503
C3 #5 1.006 C5 #6 0.503 C6 #7 0.503 C7 #8 0.503
C8 #9 0.503 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000
H18 #25 0.000 H19 #26 0.000 H20 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000
H18 #25 0.000 H19 #26 0.000 H20 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 40.26758
Bond Stretching 4.17165
Angle Bending 6.35121
Out-of-Plane Bending 0.00000
Stretch-Bend 0.13486
Bond Torsion
Rotatable Bonds 0.01097
Ring Bonds 5.19706
Total Torsion 5.20804
Nonbonded
vdW Repulsion 46.57433
vdW Attraction -26.52132
Net vdW 20.05301
Electrostatic 4.34881
RMS gradient = 1.16E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #3 34 1 0 1.529 1.480 0.049 0.602 3.844
N1 #1 C3 #5 34 1 0 1.504 1.480 0.024 0.151 3.844
N1 #1 C5 #6 34 1 0 1.530 1.480 0.050 0.629 3.844
N1 #1 C6 #7 34 1 0 1.527 1.480 0.047 0.555 3.844
N2 #2 C2 #4 34 1 0 1.534 1.480 0.054 0.732 3.844
N2 #2 C3 #5 34 1 0 1.509 1.480 0.029 0.220 3.844
N2 #2 C7 #8 34 1 0 1.532 1.480 0.052 0.670 3.844
N2 #2 C8 #9 34 1 0 1.526 1.480 0.046 0.540 3.844
C1 #3 C2 #4 1 1 0 1.522 1.508 0.014 0.057 4.258
C1 #3 H1 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C1 #3 H2 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #4 H4 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #5 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #6 H10 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #6 H11 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #7 H12 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #7 H13 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #7 H14 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H15 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H16 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H17 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H18 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H19 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H20 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.1717
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C3 1 34 1 0 105.682 112.251 -6.569 0.853 0.862
C1 N1 #1 C5 1 34 1 0 110.938 112.251 -1.313 0.033 0.862
C1 N1 #1 C6 1 34 1 0 110.624 112.251 -1.627 0.051 0.862
C3 N1 #1 C5 1 34 1 0 110.782 112.251 -1.469 0.041 0.862
C3 N1 #1 C6 1 34 1 0 111.094 112.251 -1.157 0.025 0.862
C5 N1 #1 C6 1 34 1 0 107.756 112.251 -4.495 0.394 0.862
C2 N2 #2 C3 1 34 1 0 106.741 112.251 -5.510 0.596 0.862
C2 N2 #2 C7 1 34 1 0 110.293 112.251 -1.958 0.073 0.862
C2 N2 #2 C8 1 34 1 0 110.666 112.251 -1.585 0.048 0.862
C3 N2 #2 C7 1 34 1 0 110.267 112.251 -1.984 0.075 0.862
C3 N2 #2 C8 1 34 1 0 111.114 112.251 -1.137 0.025 0.862
C7 N2 #2 C8 1 34 1 0 107.782 112.251 -4.469 0.389 0.862
N1 C1 #3 C2 34 1 1 0 104.091 106.493 -2.402 0.152 1.179
N1 C1 #3 H1 34 1 5 0 107.829 106.224 1.605 0.049 0.872
N1 C1 #3 H2 34 1 5 0 109.935 106.224 3.711 0.256 0.872
C2 C1 #3 H1 1 1 5 0 110.645 110.549 0.096 0.000 0.636
C2 C1 #3 H2 1 1 5 0 114.020 110.549 3.471 0.164 0.636
H1 C1 #3 H2 5 1 5 0 110.010 108.836 1.174 0.015 0.516
N2 C2 #4 C1 34 1 1 0 104.338 106.493 -2.155 0.122 1.179
N2 C2 #4 H3 34 1 5 0 107.964 106.224 1.740 0.057 0.872
N2 C2 #4 H4 34 1 5 0 110.023 106.224 3.799 0.269 0.872
C1 C2 #4 H3 1 1 5 0 110.810 110.549 0.261 0.001 0.636
C1 C2 #4 H4 1 1 5 0 113.784 110.549 3.235 0.143 0.636
H3 C2 #4 H4 5 1 5 0 109.665 108.836 0.829 0.008 0.516
N1 C3 #5 N2 34 1 34 0 107.527 109.167 -1.640 0.073 1.216
N1 C3 #5 H5 34 1 5 0 109.478 106.224 3.254 0.198 0.872
N1 C3 #5 H6 34 1 5 0 109.951 106.224 3.727 0.259 0.872
N2 C3 #5 H5 34 1 5 0 109.266 106.224 3.042 0.173 0.872
N2 C3 #5 H6 34 1 5 0 110.539 106.224 4.315 0.345 0.872
H5 C3 #5 H6 5 1 5 0 110.035 108.836 1.199 0.016 0.516
N1 C5 #6 H9 34 1 5 0 108.332 106.224 2.108 0.084 0.872
N1 C5 #6 H10 34 1 5 0 108.358 106.224 2.134 0.086 0.872
N1 C5 #6 H11 34 1 5 0 108.703 106.224 2.479 0.115 0.872
H9 C5 #6 H10 5 1 5 0 110.505 108.836 1.669 0.031 0.516
H9 C5 #6 H11 5 1 5 0 110.464 108.836 1.628 0.030 0.516
H10 C5 #6 H11 5 1 5 0 110.408 108.836 1.572 0.028 0.516
N1 C6 #7 H12 34 1 5 0 108.286 106.224 2.062 0.080 0.872
N1 C6 #7 H13 34 1 5 0 108.223 106.224 1.999 0.075 0.872
N1 C6 #7 H14 34 1 5 0 108.586 106.224 2.362 0.105 0.872
H12 C6 #7 H13 5 1 5 0 110.909 108.836 2.073 0.048 0.516
H12 C6 #7 H14 5 1 5 0 110.405 108.836 1.569 0.028 0.516
H13 C6 #7 H14 5 1 5 0 110.350 108.836 1.514 0.026 0.516
N2 C7 #8 H15 34 1 5 0 108.390 106.224 2.166 0.088 0.872
N2 C7 #8 H16 34 1 5 0 108.344 106.224 2.120 0.085 0.872
N2 C7 #8 H17 34 1 5 0 108.335 106.224 2.111 0.084 0.872
H15 C7 #8 H16 5 1 5 0 110.471 108.836 1.635 0.030 0.516
H15 C7 #8 H17 5 1 5 0 110.655 108.836 1.819 0.037 0.516
H16 C7 #8 H17 5 1 5 0 110.562 108.836 1.726 0.033 0.516
N2 C8 #9 H18 34 1 5 0 108.445 106.224 2.221 0.093 0.872
N2 C8 #9 H19 34 1 5 0 108.352 106.224 2.128 0.085 0.872
N2 C8 #9 H20 34 1 5 0 108.257 106.224 2.033 0.078 0.872
H18 C8 #9 H19 5 1 5 0 110.414 108.836 1.578 0.028 0.516
H18 C8 #9 H20 5 1 5 0 110.452 108.836 1.616 0.029 0.516
H19 C8 #9 H20 5 1 5 0 110.837 108.836 2.001 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 6.3512
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C3 1 34 1 0 105.682 -6.569 0.049 -0.163 0.202
C3 N1 #1 C1 1 34 1 0 105.682 -6.569 0.024 -0.080 0.202
C1 N1 #1 C5 1 34 1 0 110.938 -1.313 0.049 -0.033 0.202
C5 N1 #1 C1 1 34 1 0 110.938 -1.313 0.050 -0.033 0.202
C1 N1 #1 C6 1 34 1 0 110.624 -1.627 0.049 -0.040 0.202
C6 N1 #1 C1 1 34 1 0 110.624 -1.627 0.047 -0.039 0.202
C3 N1 #1 C5 1 34 1 0 110.782 -1.469 0.024 -0.018 0.202
C5 N1 #1 C3 1 34 1 0 110.782 -1.469 0.050 -0.037 0.202
C3 N1 #1 C6 1 34 1 0 111.094 -1.157 0.024 -0.014 0.202
C6 N1 #1 C3 1 34 1 0 111.094 -1.157 0.047 -0.028 0.202
C5 N1 #1 C6 1 34 1 0 107.756 -4.495 0.050 -0.114 0.202
C6 N1 #1 C5 1 34 1 0 107.756 -4.495 0.047 -0.107 0.202
C2 N2 #2 C3 1 34 1 0 106.741 -5.510 0.054 -0.152 0.202
C3 N2 #2 C2 1 34 1 0 106.741 -5.510 0.029 -0.081 0.202
C2 N2 #2 C7 1 34 1 0 110.293 -1.958 0.054 -0.054 0.202
C7 N2 #2 C2 1 34 1 0 110.293 -1.958 0.052 -0.051 0.202
C2 N2 #2 C8 1 34 1 0 110.666 -1.585 0.054 -0.044 0.202
C8 N2 #2 C2 1 34 1 0 110.666 -1.585 0.046 -0.037 0.202
C3 N2 #2 C7 1 34 1 0 110.267 -1.984 0.029 -0.029 0.202
C7 N2 #2 C3 1 34 1 0 110.267 -1.984 0.052 -0.052 0.202
C3 N2 #2 C8 1 34 1 0 111.114 -1.137 0.029 -0.017 0.202
C8 N2 #2 C3 1 34 1 0 111.114 -1.137 0.046 -0.027 0.202
C7 N2 #2 C8 1 34 1 0 107.782 -4.469 0.052 -0.117 0.202
C8 N2 #2 C7 1 34 1 0 107.782 -4.469 0.046 -0.105 0.202
N1 C1 #3 C2 34 1 1 0 104.091 -2.402 0.049 -0.129 0.436
C2 C1 #3 N1 1 1 34 0 104.091 -2.402 0.014 -0.020 0.236
N1 C1 #3 H1 34 1 5 0 107.829 1.605 0.049 0.067 0.342
H1 C1 #3 N1 5 1 34 0 107.829 1.605 0.003 0.000 -0.003
N1 C1 #3 H2 34 1 5 0 109.935 3.711 0.049 0.156 0.342
H2 C1 #3 N1 5 1 34 0 109.935 3.711 0.001 0.000 -0.003
C2 C1 #3 H1 1 1 5 0 110.645 0.096 0.014 0.001 0.227
H1 C1 #3 C2 5 1 1 0 110.645 0.096 0.003 0.000 0.070
C2 C1 #3 H2 1 1 5 0 114.020 3.471 0.014 0.027 0.227
H2 C1 #3 C2 5 1 1 0 114.020 3.471 0.001 0.001 0.070
H1 C1 #3 H2 5 1 5 0 110.010 1.174 0.003 0.001 0.115
H2 C1 #3 H1 5 1 5 0 110.010 1.174 0.001 0.000 0.115
N2 C2 #4 C1 34 1 1 0 104.338 -2.155 0.054 -0.128 0.436
C1 C2 #4 N2 1 1 34 0 104.338 -2.155 0.014 -0.018 0.236
N2 C2 #4 H3 34 1 5 0 107.964 1.740 0.054 0.081 0.342
H3 C2 #4 N2 5 1 34 0 107.964 1.740 0.002 0.000 -0.003
N2 C2 #4 H4 34 1 5 0 110.023 3.799 0.054 0.177 0.342
H4 C2 #4 N2 5 1 34 0 110.023 3.799 0.001 0.000 -0.003
C1 C2 #4 H3 1 1 5 0 110.810 0.261 0.014 0.002 0.227
H3 C2 #4 C1 5 1 1 0 110.810 0.261 0.002 0.000 0.070
C1 C2 #4 H4 1 1 5 0 113.784 3.235 0.014 0.026 0.227
H4 C2 #4 C1 5 1 1 0 113.784 3.235 0.001 0.001 0.070
H3 C2 #4 H4 5 1 5 0 109.665 0.829 0.002 0.001 0.115
H4 C2 #4 H3 5 1 5 0 109.665 0.829 0.001 0.000 0.115
N1 C3 #5 N2 34 1 34 0 107.527 -1.640 0.024 -0.030 0.300
N2 C3 #5 N1 34 1 34 0 107.527 -1.640 0.029 -0.036 0.300
N1 C3 #5 H5 34 1 5 0 109.478 3.254 0.024 0.067 0.342
H5 C3 #5 N1 5 1 34 0 109.478 3.254 0.003 0.000 -0.003
N1 C3 #5 H6 34 1 5 0 109.951 3.727 0.024 0.077 0.342
H6 C3 #5 N1 5 1 34 0 109.951 3.727 0.003 0.000 -0.003
N2 C3 #5 H5 34 1 5 0 109.266 3.042 0.029 0.076 0.342
H5 C3 #5 N2 5 1 34 0 109.266 3.042 0.003 0.000 -0.003
N2 C3 #5 H6 34 1 5 0 110.539 4.315 0.029 0.108 0.342
H6 C3 #5 N2 5 1 34 0 110.539 4.315 0.003 0.000 -0.003
H5 C3 #5 H6 5 1 5 0 110.035 1.199 0.003 0.001 0.115
H6 C3 #5 H5 5 1 5 0 110.035 1.199 0.003 0.001 0.115
N1 C5 #6 H9 34 1 5 0 108.332 2.108 0.050 0.091 0.342
H9 C5 #6 N1 5 1 34 0 108.332 2.108 0.001 0.000 -0.003
N1 C5 #6 H10 34 1 5 0 108.358 2.134 0.050 0.092 0.342
H10 C5 #6 N1 5 1 34 0 108.358 2.134 0.001 0.000 -0.003
N1 C5 #6 H11 34 1 5 0 108.703 2.479 0.050 0.107 0.342
H11 C5 #6 N1 5 1 34 0 108.703 2.479 0.000 0.000 -0.003
H9 C5 #6 H10 5 1 5 0 110.505 1.669 0.001 0.000 0.115
H10 C5 #6 H9 5 1 5 0 110.505 1.669 0.001 0.001 0.115
H9 C5 #6 H11 5 1 5 0 110.464 1.628 0.001 0.000 0.115
H11 C5 #6 H9 5 1 5 0 110.464 1.628 0.000 0.000 0.115
H10 C5 #6 H11 5 1 5 0 110.408 1.572 0.001 0.001 0.115
H11 C5 #6 H10 5 1 5 0 110.408 1.572 0.000 0.000 0.115
N1 C6 #7 H12 34 1 5 0 108.286 2.062 0.047 0.083 0.342
H12 C6 #7 N1 5 1 34 0 108.286 2.062 0.001 0.000 -0.003
N1 C6 #7 H13 34 1 5 0 108.223 1.999 0.047 0.081 0.342
H13 C6 #7 N1 5 1 34 0 108.223 1.999 0.001 0.000 -0.003
N1 C6 #7 H14 34 1 5 0 108.586 2.362 0.047 0.095 0.342
H14 C6 #7 N1 5 1 34 0 108.586 2.362 0.001 0.000 -0.003
H12 C6 #7 H13 5 1 5 0 110.909 2.073 0.001 0.001 0.115
H13 C6 #7 H12 5 1 5 0 110.909 2.073 0.001 0.001 0.115
H12 C6 #7 H14 5 1 5 0 110.405 1.569 0.001 0.000 0.115
H14 C6 #7 H12 5 1 5 0 110.405 1.569 0.001 0.001 0.115
H13 C6 #7 H14 5 1 5 0 110.350 1.514 0.001 0.000 0.115
H14 C6 #7 H13 5 1 5 0 110.350 1.514 0.001 0.001 0.115
N2 C7 #8 H15 34 1 5 0 108.390 2.166 0.052 0.096 0.342
H15 C7 #8 N2 5 1 34 0 108.390 2.166 0.001 0.000 -0.003
N2 C7 #8 H16 34 1 5 0 108.344 2.120 0.052 0.094 0.342
H16 C7 #8 N2 5 1 34 0 108.344 2.120 0.001 0.000 -0.003
N2 C7 #8 H17 34 1 5 0 108.335 2.111 0.052 0.094 0.342
H17 C7 #8 N2 5 1 34 0 108.335 2.111 0.001 0.000 -0.003
H15 C7 #8 H16 5 1 5 0 110.471 1.635 0.001 0.000 0.115
H16 C7 #8 H15 5 1 5 0 110.471 1.635 0.001 0.000 0.115
H15 C7 #8 H17 5 1 5 0 110.655 1.819 0.001 0.000 0.115
H17 C7 #8 H15 5 1 5 0 110.655 1.819 0.001 0.001 0.115
H16 C7 #8 H17 5 1 5 0 110.562 1.726 0.001 0.000 0.115
H17 C7 #8 H16 5 1 5 0 110.562 1.726 0.001 0.001 0.115
N2 C8 #9 H18 34 1 5 0 108.445 2.221 0.046 0.088 0.342
H18 C8 #9 N2 5 1 34 0 108.445 2.221 0.001 0.000 -0.003
N2 C8 #9 H19 34 1 5 0 108.352 2.128 0.046 0.085 0.342
H19 C8 #9 N2 5 1 34 0 108.352 2.128 0.001 0.000 -0.003
N2 C8 #9 H20 34 1 5 0 108.257 2.033 0.046 0.081 0.342
H20 C8 #9 N2 5 1 34 0 108.257 2.033 0.001 0.000 -0.003
H18 C8 #9 H19 5 1 5 0 110.414 1.578 0.001 0.000 0.115
H19 C8 #9 H18 5 1 5 0 110.414 1.578 0.001 0.000 0.115
H18 C8 #9 H20 5 1 5 0 110.452 1.616 0.001 0.000 0.115
H20 C8 #9 H18 5 1 5 0 110.452 1.616 0.001 0.000 0.115
H19 C8 #9 H20 5 1 5 0 110.837 2.001 0.001 0.001 0.115
H20 C8 #9 H19 5 1 5 0 110.837 2.001 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1349
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #3 C2 #4 N2 34 1 1 34 5 -33.553 0.550 0.200 -0.800 1.500
N1 C1 #3 C2 #4 H3 34 1 1 5 0 82.404 -0.044 0.692 -0.530 0.278
N1 C1 #3 C2 #4 H4 34 1 1 5 0 -153.477 0.045 0.692 -0.530 0.278
N1 C3 #5 N2 #2 C2 34 1 34 1 5 -3.298 0.197 0.000 0.000 0.198
N1 C3 #5 N2 #2 C7 34 1 34 1 0 116.513 0.248 0.000 0.000 0.250
N1 C3 #5 N2 #2 C8 34 1 34 1 0 -124.043 0.247 0.000 0.000 0.250
N2 C2 #4 C1 #3 H1 34 1 1 5 0 82.036 -0.043 0.692 -0.530 0.278
N2 C2 #4 C1 #3 H2 34 1 1 5 0 -153.336 0.045 0.692 -0.530 0.278
N2 C3 #5 N1 #1 C1 34 1 34 1 5 -17.702 0.158 0.000 0.000 0.198
N2 C3 #5 N1 #1 C5 34 1 34 1 0 102.533 0.201 0.000 0.000 0.250
N2 C3 #5 N1 #1 C6 34 1 34 1 0 -137.731 0.200 0.000 0.000 0.250
C1 N1 #1 C3 #5 H5 1 34 1 5 0 100.900 0.190 0.000 0.000 0.247
C1 N1 #1 C3 #5 H6 1 34 1 5 0 -138.103 0.196 0.000 0.000 0.247
C1 N1 #1 C5 #6 H9 1 34 1 5 0 -60.615 0.000 0.000 0.000 0.247
C1 N1 #1 C5 #6 H10 1 34 1 5 0 179.468 0.000 0.000 0.000 0.247
C1 N1 #1 C5 #6 H11 1 34 1 5 0 59.453 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H12 1 34 1 5 0 -178.498 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H13 1 34 1 5 0 61.204 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H14 1 34 1 5 0 -58.596 0.000 0.000 0.000 0.247
C1 C2 #4 N2 #2 C3 1 1 34 1 5 23.009 0.134 0.000 0.000 0.198
C1 C2 #4 N2 #2 C7 1 1 34 1 0 -96.785 0.168 0.000 0.000 0.250
C1 C2 #4 N2 #2 C8 1 1 34 1 0 144.040 0.163 0.000 0.000 0.250
C2 N2 #2 C3 #5 H5 1 34 1 5 0 -122.037 0.246 0.000 0.000 0.247
C2 N2 #2 C3 #5 H6 1 34 1 5 0 116.731 0.245 0.000 0.000 0.247
C2 N2 #2 C7 #8 H15 1 34 1 5 0 58.013 0.001 0.000 0.000 0.247
C2 N2 #2 C7 #8 H16 1 34 1 5 0 -61.889 0.001 0.000 0.000 0.247
C2 N2 #2 C7 #8 H17 1 34 1 5 0 178.131 0.001 0.000 0.000 0.247
C2 N2 #2 C8 #9 H18 1 34 1 5 0 -60.467 0.000 0.000 0.000 0.247
C2 N2 #2 C8 #9 H19 1 34 1 5 0 179.664 0.000 0.000 0.000 0.247
C2 N2 #2 C8 #9 H20 1 34 1 5 0 59.394 0.000 0.000 0.000 0.247
C2 C1 #3 N1 #1 C3 1 1 34 1 5 31.923 0.089 0.000 0.000 0.198
C2 C1 #3 N1 #1 C5 1 1 34 1 0 -88.209 0.113 0.000 0.000 0.250
C2 C1 #3 N1 #1 C6 1 1 34 1 0 152.260 0.110 0.000 0.000 0.250
C3 N1 #1 C1 #3 H1 1 34 1 5 0 -85.631 0.095 0.000 0.000 0.247
C3 N1 #1 C1 #3 H2 1 34 1 5 0 154.435 0.095 0.000 0.000 0.247
C3 N1 #1 C5 #6 H9 1 34 1 5 0 -177.664 0.001 0.000 0.000 0.247
C3 N1 #1 C5 #6 H10 1 34 1 5 0 62.418 0.001 0.000 0.000 0.247
C3 N1 #1 C5 #6 H11 1 34 1 5 0 -57.596 0.001 0.000 0.000 0.247
C3 N1 #1 C6 #7 H12 1 34 1 5 0 -61.450 0.000 0.000 0.000 0.247
C3 N1 #1 C6 #7 H13 1 34 1 5 0 178.251 0.001 0.000 0.000 0.247
C3 N1 #1 C6 #7 H14 1 34 1 5 0 58.452 0.000 0.000 0.000 0.247
C3 N2 #2 C2 #4 H3 1 34 1 5 0 -94.918 0.155 0.000 0.000 0.247
C3 N2 #2 C2 #4 H4 1 34 1 5 0 145.433 0.153 0.000 0.000 0.247
C3 N2 #2 C7 #8 H15 1 34 1 5 0 -59.627 0.000 0.000 0.000 0.247
C3 N2 #2 C7 #8 H16 1 34 1 5 0 -179.529 0.000 0.000 0.000 0.247
C3 N2 #2 C7 #8 H17 1 34 1 5 0 60.491 0.000 0.000 0.000 0.247
C3 N2 #2 C8 #9 H18 1 34 1 5 0 57.936 0.001 0.000 0.000 0.247
C3 N2 #2 C8 #9 H19 1 34 1 5 0 -61.934 0.001 0.000 0.000 0.247
C3 N2 #2 C8 #9 H20 1 34 1 5 0 177.797 0.001 0.000 0.000 0.247
C5 N1 #1 C1 #3 H1 1 34 1 5 0 154.237 0.096 0.000 0.000 0.247
C5 N1 #1 C1 #3 H2 1 34 1 5 0 34.302 0.096 0.000 0.000 0.247
C5 N1 #1 C3 #5 H5 1 34 1 5 0 -138.865 0.191 0.000 0.000 0.247
C5 N1 #1 C3 #5 H6 1 34 1 5 0 -17.868 0.197 0.000 0.000 0.247
C5 N1 #1 C6 #7 H12 1 34 1 5 0 60.073 0.000 0.000 0.000 0.247
C5 N1 #1 C6 #7 H13 1 34 1 5 0 -60.226 0.000 0.000 0.000 0.247
C5 N1 #1 C6 #7 H14 1 34 1 5 0 179.975 0.000 0.000 0.000 0.247
C6 N1 #1 C1 #3 H1 1 34 1 5 0 34.706 0.093 0.000 0.000 0.247
C6 N1 #1 C1 #3 H2 1 34 1 5 0 -85.228 0.093 0.000 0.000 0.247
C6 N1 #1 C3 #5 H5 1 34 1 5 0 -19.129 0.190 0.000 0.000 0.247
C6 N1 #1 C3 #5 H6 1 34 1 5 0 101.868 0.195 0.000 0.000 0.247
C6 N1 #1 C5 #6 H9 1 34 1 5 0 60.619 0.000 0.000 0.000 0.247
C6 N1 #1 C5 #6 H10 1 34 1 5 0 -59.299 0.000 0.000 0.000 0.247
C6 N1 #1 C5 #6 H11 1 34 1 5 0 -179.314 0.000 0.000 0.000 0.247
C7 N2 #2 C2 #4 H3 1 34 1 5 0 145.287 0.154 0.000 0.000 0.247
C7 N2 #2 C2 #4 H4 1 34 1 5 0 25.638 0.151 0.000 0.000 0.247
C7 N2 #2 C3 #5 H5 1 34 1 5 0 -2.226 0.246 0.000 0.000 0.247
C7 N2 #2 C3 #5 H6 1 34 1 5 0 -123.458 0.245 0.000 0.000 0.247
C7 N2 #2 C8 #9 H18 1 34 1 5 0 178.854 0.000 0.000 0.000 0.247
C7 N2 #2 C8 #9 H19 1 34 1 5 0 58.985 0.000 0.000 0.000 0.247
C7 N2 #2 C8 #9 H20 1 34 1 5 0 -61.285 0.000 0.000 0.000 0.247
C8 N2 #2 C2 #4 H3 1 34 1 5 0 26.113 0.148 0.000 0.000 0.247
C8 N2 #2 C2 #4 H4 1 34 1 5 0 -93.536 0.146 0.000 0.000 0.247
C8 N2 #2 C3 #5 H5 1 34 1 5 0 117.219 0.246 0.000 0.000 0.247
C8 N2 #2 C3 #5 H6 1 34 1 5 0 -4.014 0.244 0.000 0.000 0.247
C8 N2 #2 C7 #8 H15 1 34 1 5 0 178.927 0.000 0.000 0.000 0.247
C8 N2 #2 C7 #8 H16 1 34 1 5 0 59.024 0.000 0.000 0.000 0.247
C8 N2 #2 C7 #8 H17 1 34 1 5 0 -60.956 0.000 0.000 0.000 0.247
H1 C1 #3 C2 #4 H3 5 1 1 5 0 -162.007 -0.061 0.284 -1.386 0.314
H1 C1 #3 C2 #4 H4 5 1 1 5 0 -37.888 -0.175 0.284 -1.386 0.314
H2 C1 #3 C2 #4 H3 5 1 1 5 0 -37.379 -0.158 0.284 -1.386 0.314
H2 C1 #3 C2 #4 H4 5 1 1 5 0 86.740 -1.101 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.2080
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.413 20.053 46.574 -26.521 4.349 0.011
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #6 N2 #2 3.357 0.081 0.461 -0.380 -37.215 3.914 0.070
C5 #6 C2 #4 3.174 0.353 0.903 -0.550 19.546 3.938 0.068
C6 #7 N2 #2 3.664 -0.054 0.161 -0.215 -34.136 3.914 0.070
C6 #7 C2 #4 3.728 -0.058 0.136 -0.194 16.680 3.938 0.068
C7 #8 N1 #1 3.489 -0.004 0.292 -0.295 -35.821 3.914 0.070
C7 #8 C1 #3 3.272 0.192 0.644 -0.452 18.970 3.938 0.068
C7 #8 C6 #7 4.328 -0.053 0.020 -0.073 19.189 3.938 0.068
C8 #9 N1 #1 3.561 -0.031 0.228 -0.259 -35.111 3.914 0.070
C8 #9 C1 #3 3.691 -0.054 0.153 -0.207 16.844 3.938 0.068
C8 #9 C5 #6 3.991 -0.067 0.057 -0.124 20.792 3.938 0.068
H1 #10 N2 #2 2.842 0.186 0.445 -0.258 0.000 3.563 0.030
H1 #10 C3 #5 2.848 0.200 0.456 -0.256 0.000 3.599 0.028
H1 #10 C5 #6 3.410 -0.024 0.055 -0.080 0.000 3.599 0.028
H1 #10 C6 #7 2.540 0.908 1.442 -0.533 0.000 3.599 0.028
H1 #10 C7 #8 3.186 0.003 0.127 -0.124 0.000 3.599 0.028
H2 #11 N2 #2 3.372 -0.026 0.060 -0.085 0.000 3.563 0.030
H2 #11 C3 #5 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #11 C5 #6 2.582 0.753 1.233 -0.480 0.000 3.599 0.028
H2 #11 C6 #7 2.968 0.094 0.290 -0.197 0.000 3.599 0.028
H3 #12 N1 #1 2.839 0.189 0.449 -0.260 0.000 3.563 0.030
H3 #12 C3 #5 2.959 0.100 0.300 -0.201 0.000 3.599 0.028
H3 #12 C5 #6 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H3 #12 C7 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H3 #12 C8 #9 2.503 1.064 1.650 -0.585 0.000 3.599 0.028
H3 #12 H1 #10 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H3 #12 H2 #11 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H4 #13 N1 #1 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H4 #13 C3 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H4 #13 C7 #8 2.532 0.939 1.482 -0.544 0.000 3.599 0.028
H4 #13 C8 #9 3.044 0.050 0.217 -0.167 0.000 3.599 0.028
H4 #13 H1 #10 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H4 #13 H2 #11 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022
H5 #14 C1 #3 3.003 0.072 0.253 -0.182 0.000 3.599 0.028
H5 #14 C2 #4 3.192 0.002 0.124 -0.123 0.000 3.599 0.028
H5 #14 C5 #6 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H5 #14 C6 #7 2.483 1.156 1.772 -0.615 0.000 3.599 0.028
H5 #14 C7 #8 2.435 1.413 2.110 -0.697 0.000 3.599 0.028
H5 #14 C8 #9 3.210 -0.002 0.116 -0.118 0.000 3.599 0.028
H5 #14 H1 #10 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H6 #15 C1 #3 3.277 -0.013 0.091 -0.104 0.000 3.599 0.028
H6 #15 C2 #4 3.166 0.008 0.137 -0.129 0.000 3.599 0.028
H6 #15 C5 #6 2.483 1.160 1.777 -0.617 0.000 3.599 0.028
H6 #15 C6 #7 3.096 0.029 0.178 -0.149 0.000 3.599 0.028
H6 #15 C7 #8 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028
H6 #15 C8 #9 2.477 1.188 1.814 -0.626 0.000 3.599 0.028
H9 #16 C1 #3 2.743 0.353 0.679 -0.327 0.000 3.599 0.028
H9 #16 C2 #4 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028
H9 #16 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H9 #16 C6 #7 2.681 0.478 0.856 -0.378 0.000 3.599 0.028
H9 #16 H2 #11 2.381 0.123 0.304 -0.181 0.000 2.970 0.022
H10 #17 C1 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H10 #17 C3 #5 2.739 0.359 0.688 -0.329 0.000 3.599 0.028
H10 #17 C6 #7 2.670 0.503 0.891 -0.388 0.000 3.599 0.028
H10 #17 H6 #15 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H11 #18 N2 #2 3.140 0.007 0.142 -0.135 0.000 3.563 0.030
H11 #18 C1 #3 2.738 0.360 0.690 -0.330 0.000 3.599 0.028
H11 #18 C2 #4 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H11 #18 C3 #5 2.705 0.425 0.781 -0.357 0.000 3.599 0.028
H11 #18 C6 #7 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #18 C8 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #18 H2 #11 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022
H11 #18 H3 #12 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H11 #18 H6 #15 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H12 #19 C1 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H12 #19 C3 #5 2.733 0.370 0.704 -0.334 0.000 3.599 0.028
H12 #19 C5 #6 2.674 0.492 0.876 -0.384 0.000 3.599 0.028
H12 #19 H5 #14 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H12 #19 H6 #15 2.988 -0.022 0.020 -0.041 0.000 2.970 0.022
H12 #19 H9 #16 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H12 #19 H10 #17 2.407 0.102 0.270 -0.169 0.000 2.970 0.022
H13 #20 C1 #3 2.737 0.363 0.693 -0.331 0.000 3.599 0.028
H13 #20 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H13 #20 C5 #6 2.675 0.492 0.875 -0.383 0.000 3.599 0.028
H13 #20 H1 #10 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H13 #20 H2 #11 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022
H13 #20 H9 #16 2.419 0.092 0.256 -0.164 0.000 2.970 0.022
H13 #20 H10 #17 3.003 -0.021 0.019 -0.040 0.000 2.970 0.022
H14 #21 N2 #2 3.687 -0.028 0.019 -0.048 0.000 3.563 0.030
H14 #21 C1 #3 2.721 0.392 0.736 -0.343 0.000 3.599 0.028
H14 #21 C2 #4 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028
H14 #21 C3 #5 2.714 0.407 0.757 -0.350 0.000 3.599 0.028
H14 #21 C5 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H14 #21 H1 #10 2.312 0.199 0.417 -0.219 0.000 2.970 0.022
H14 #21 H5 #14 2.322 0.187 0.400 -0.213 0.000 2.970 0.022
H15 #22 N1 #1 3.364 -0.025 0.062 -0.087 0.000 3.563 0.030
H15 #22 C1 #3 3.008 0.069 0.250 -0.180 0.000 3.599 0.028
H15 #22 C2 #4 2.715 0.405 0.754 -0.349 0.000 3.599 0.028
H15 #22 C3 #5 2.712 0.411 0.762 -0.351 0.000 3.599 0.028
H15 #22 C6 #7 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028
H15 #22 C8 #9 3.420 -0.025 0.053 -0.078 0.000 3.599 0.028
H15 #22 H1 #10 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H15 #22 H4 #13 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H15 #22 H5 #14 2.412 0.098 0.265 -0.167 0.000 2.970 0.022
H16 #23 C1 #3 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028
H16 #23 C2 #4 2.746 0.347 0.670 -0.324 0.000 3.599 0.028
H16 #23 C3 #5 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H16 #23 C8 #9 2.669 0.506 0.895 -0.389 0.000 3.599 0.028
H16 #23 H4 #13 2.375 0.129 0.313 -0.184 0.000 2.970 0.022
H17 #24 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H17 #24 C3 #5 2.718 0.399 0.744 -0.346 0.000 3.599 0.028
H17 #24 C8 #9 2.685 0.468 0.842 -0.374 0.000 3.599 0.028
H17 #24 H5 #14 2.393 0.113 0.289 -0.175 0.000 2.970 0.022
H18 #25 N1 #1 3.486 -0.029 0.039 -0.069 0.000 3.563 0.030
H18 #25 C1 #3 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H18 #25 C2 #4 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H18 #25 C3 #5 2.710 0.414 0.767 -0.352 0.000 3.599 0.028
H18 #25 C5 #6 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H18 #25 C7 #8 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H18 #25 H3 #12 2.326 0.181 0.392 -0.210 0.000 2.970 0.022
H18 #25 H6 #15 2.392 0.114 0.290 -0.176 0.000 2.970 0.022
H18 #25 H11 #18 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022
H19 #26 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H19 #26 C3 #5 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H19 #26 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028
H19 #26 H6 #15 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H19 #26 H16 #23 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H19 #26 H17 #24 2.415 0.096 0.261 -0.165 0.000 2.970 0.022
H20 #27 C2 #4 2.726 0.383 0.722 -0.339 0.000 3.599 0.028
H20 #27 C3 #5 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028
H20 #27 C7 #8 2.685 0.467 0.841 -0.374 0.000 3.599 0.028
H20 #27 H3 #12 2.642 0.000 0.092 -0.093 0.000 2.970 0.022
H20 #27 H4 #13 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022
H20 #27 H16 #23 2.417 0.094 0.259 -0.165 0.000 2.970 0.022
H20 #27 H17 #24 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CORDOC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 CL1 #2 12 C1 #3 1 C2 #4 1
C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 O1 #12 32
O2 #13 32 O3 #14 7 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H51 #19 5 H61 #20 5
H71 #21 5 H81 #22 5 H91 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 CL1 #2 CL C1 #3 CR C2 #4 CR
C3 #5 C=OR C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB O1 #12 O2S
O2 #13 O2S O3 #14 O=CR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H51 #19 HC H61 #20 HC
H71 #21 HC H81 #22 HC H91 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 CL1 #2 -0.290 C1 #3 0.105 C2 #4 0.456
C3 #5 0.423 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 O1 #12 -0.650
O2 #13 -0.650 O3 #14 -0.570 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H51 #19 0.150 H61 #20 0.150
H71 #21 0.150 H81 #22 0.150 H91 #23 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O1 #12 0.000
O2 #13 0.000 O3 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H51 #19 0.000 H61 #20 0.000
H71 #21 0.000 H81 #22 0.000 H91 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 57.69573
Bond Stretching 1.99817
Angle Bending 4.84523
Out-of-Plane Bending 0.03195
Stretch-Bend 0.73867
Bond Torsion
Rotatable Bonds 6.01268
Ring Bonds 0.02143
Total Torsion 6.03411
Nonbonded
vdW Repulsion 47.54859
vdW Attraction -26.25878
Net vdW 21.28981
Electrostatic 22.75778
RMS gradient = 1.32E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 18 1 0 1.780 1.772 0.008 0.015 3.258
S1 #1 C2 #4 18 1 0 1.790 1.772 0.018 0.072 3.258
S1 #1 O1 #12 18 32 0 1.454 1.450 0.004 0.014 10.748
S1 #1 O2 #13 18 32 0 1.451 1.450 0.001 0.000 10.748
CL1 #2 C2 #4 12 1 0 1.787 1.773 0.014 0.039 2.974
C1 #3 H11 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #3 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #3 H13 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766
C2 #4 C3 #5 1 3 0 1.514 1.492 0.022 0.142 4.190
C2 #4 H21 #18 1 5 0 1.092 1.093 -0.001 0.001 4.766
C3 #5 C4 #6 3 37 1 1.492 1.457 0.035 0.360 4.488
C3 #5 O3 #14 3 7 0 1.232 1.222 0.010 0.099 12.950
C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.242 5.573
C4 #6 C9 #11 37 37 0 1.402 1.374 0.028 0.296 5.573
C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573
C5 #7 H51 #19 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #8 C7 #9 37 37 0 1.394 1.374 0.020 0.159 5.573
C6 #8 H61 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.140 5.573
C7 #9 H71 #21 37 5 0 1.087 1.084 0.003 0.005 5.306
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.175 5.573
C8 #10 H81 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #11 H91 #23 37 5 0 1.089 1.084 0.005 0.010 5.306
TOTAL BOND STRAIN ENERGY = 1.9982
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 1 18 1 0 105.961 101.166 4.795 0.599 1.230
C1 S1 #1 O1 1 18 32 0 105.444 107.066 -1.622 0.084 1.446
C1 S1 #1 O2 1 18 32 0 107.238 107.066 0.172 0.001 1.446
C2 S1 #1 O1 1 18 32 0 107.352 107.066 0.286 0.003 1.446
C2 S1 #1 O2 1 18 32 0 110.007 107.066 2.941 0.268 1.446
O1 S1 #1 O2 32 18 32 0 119.944 120.924 -0.980 0.033 1.569
S1 C1 #3 H11 18 1 5 0 109.914 106.855 3.059 0.133 0.663
S1 C1 #3 H12 18 1 5 0 107.735 106.855 0.880 0.011 0.663
S1 C1 #3 H13 18 1 5 0 108.973 106.855 2.118 0.064 0.663
H11 C1 #3 H12 5 1 5 0 109.120 108.836 0.284 0.001 0.516
H11 C1 #3 H13 5 1 5 0 111.457 108.836 2.621 0.076 0.516
H12 C1 #3 H13 5 1 5 0 109.565 108.836 0.729 0.006 0.516
S1 C2 #4 CL1 18 1 12 0 109.944 104.827 5.117 0.719 1.299
S1 C2 #4 C3 18 1 3 0 110.089 108.119 1.970 0.094 1.120
S1 C2 #4 H21 18 1 5 0 108.896 106.855 2.041 0.060 0.663
CL1 C2 #4 C3 12 1 3 0 110.359 106.064 4.295 0.446 1.136
CL1 C2 #4 H21 12 1 5 0 106.326 108.162 -1.836 0.052 0.698
C3 C2 #4 H21 3 1 5 0 111.150 108.385 2.765 0.107 0.650
C2 C3 #5 C4 1 3 37 1 119.627 115.191 4.436 0.439 1.051
C2 C3 #5 O3 1 3 7 0 123.500 124.410 -0.910 0.017 0.938
C4 C3 #5 O3 37 3 7 1 116.842 119.968 -3.126 0.161 0.734
C3 C4 #6 C5 3 37 37 1 122.583 114.475 8.108 1.085 0.798
C3 C4 #6 C9 3 37 37 1 117.886 114.475 3.411 0.199 0.798
C5 C4 #6 C9 37 37 37 0 119.504 119.977 -0.473 0.003 0.669
C4 C5 #7 C6 37 37 37 0 119.904 119.977 -0.073 0.000 0.669
C4 C5 #7 H51 37 37 5 0 122.273 120.571 1.702 0.035 0.563
C6 C5 #7 H51 37 37 5 0 117.824 120.571 -2.747 0.095 0.563
C5 C6 #8 C7 37 37 37 0 120.289 119.977 0.312 0.001 0.669
C5 C6 #8 H61 37 37 5 0 119.982 120.571 -0.589 0.004 0.563
C7 C6 #8 H61 37 37 5 0 119.728 120.571 -0.843 0.009 0.563
C6 C7 #9 C8 37 37 37 0 120.018 119.977 0.041 0.000 0.669
C6 C7 #9 H71 37 37 5 0 120.031 120.571 -0.540 0.004 0.563
C8 C7 #9 H71 37 37 5 0 119.951 120.571 -0.620 0.005 0.563
C7 C8 #10 C9 37 37 37 0 119.924 119.977 -0.053 0.000 0.669
C7 C8 #10 H81 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C9 C8 #10 H81 37 37 5 0 119.942 120.571 -0.629 0.005 0.563
C4 C9 #11 C8 37 37 37 0 120.350 119.977 0.373 0.002 0.669
C4 C9 #11 H91 37 37 5 0 120.346 120.571 -0.225 0.001 0.563
C8 C9 #11 H91 37 37 5 0 119.304 120.571 -1.267 0.020 0.563
TOTAL ANGLE STRAIN ENERGY = 4.8452
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 1 18 1 0 105.961 4.795 0.008 0.002 0.023
C2 S1 #1 C1 1 18 1 0 105.961 4.795 0.018 0.005 0.023
C1 S1 #1 O1 1 18 32 0 105.444 -1.622 0.008 0.003 -0.091
O1 S1 #1 C1 32 18 1 0 105.444 -1.622 0.004 -0.007 0.390
C1 S1 #1 O2 1 18 32 0 107.238 0.172 0.008 0.000 -0.091
O2 S1 #1 C1 32 18 1 0 107.238 0.172 0.001 0.000 0.390
C2 S1 #1 O1 1 18 32 0 107.352 0.286 0.018 -0.001 -0.091
O1 S1 #1 C2 32 18 1 0 107.352 0.286 0.004 0.001 0.390
C2 S1 #1 O2 1 18 32 0 110.007 2.941 0.018 -0.012 -0.091
O2 S1 #1 C2 32 18 1 0 110.007 2.941 0.001 0.002 0.390
O1 S1 #1 O2 32 18 32 0 119.944 -0.980 0.004 -0.004 0.404
O2 S1 #1 O1 32 18 32 0 119.944 -0.980 0.001 -0.001 0.404
S1 C1 #3 H11 18 1 5 0 109.914 3.059 0.008 0.014 0.218
H11 C1 #3 S1 5 1 18 0 109.914 3.059 -0.002 -0.002 0.121
S1 C1 #3 H12 18 1 5 0 107.735 0.880 0.008 0.004 0.218
H12 C1 #3 S1 5 1 18 0 107.735 0.880 0.000 0.000 0.121
S1 C1 #3 H13 18 1 5 0 108.973 2.118 0.008 0.009 0.218
H13 C1 #3 S1 5 1 18 0 108.973 2.118 -0.001 -0.001 0.121
H11 C1 #3 H12 5 1 5 0 109.120 0.284 -0.002 0.000 0.115
H12 C1 #3 H11 5 1 5 0 109.120 0.284 0.000 0.000 0.115
H11 C1 #3 H13 5 1 5 0 111.457 2.621 -0.002 -0.002 0.115
H13 C1 #3 H11 5 1 5 0 111.457 2.621 -0.001 -0.001 0.115
H12 C1 #3 H13 5 1 5 0 109.565 0.729 0.000 0.000 0.115
H13 C1 #3 H12 5 1 5 0 109.565 0.729 -0.001 0.000 0.115
S1 C2 #4 CL1 18 1 12 0 109.944 5.117 0.018 0.115 0.500
CL1 C2 #4 S1 12 1 18 0 109.944 5.117 0.014 0.088 0.500
S1 C2 #4 C3 18 1 3 0 110.089 1.970 0.018 0.044 0.500
C3 C2 #4 S1 3 1 18 0 110.089 1.970 0.022 0.033 0.300
S1 C2 #4 H21 18 1 5 0 108.896 2.041 0.018 0.020 0.218
H21 C2 #4 S1 5 1 18 0 108.896 2.041 -0.001 -0.001 0.121
CL1 C2 #4 C3 12 1 3 0 110.359 4.295 0.014 0.074 0.500
C3 C2 #4 CL1 3 1 12 0 110.359 4.295 0.022 0.072 0.300
CL1 C2 #4 H21 12 1 5 0 106.326 -1.836 0.014 -0.024 0.380
H21 C2 #4 CL1 5 1 12 0 106.326 -1.836 -0.001 0.000 -0.018
C3 C2 #4 H21 3 1 5 0 111.150 2.765 0.022 0.024 0.157
H21 C2 #4 C3 5 1 3 0 111.150 2.765 -0.001 -0.001 0.115
C2 C3 #5 C4 1 3 37 2 119.627 4.436 0.022 0.054 0.217
C4 C3 #5 C2 37 3 1 2 119.627 4.436 0.035 0.080 0.207
C2 C3 #5 O3 1 3 7 0 123.500 -0.910 0.022 -0.008 0.154
O3 C3 #5 C2 7 3 1 0 123.500 -0.910 0.010 -0.020 0.856
C4 C3 #5 O3 37 3 7 2 116.842 -3.126 0.035 -0.002 0.007
O3 C3 #5 C4 7 3 37 2 116.842 -3.126 0.010 -0.058 0.707
C3 C4 #6 C5 3 37 37 1 122.583 8.108 0.035 0.126 0.179
C5 C4 #6 C3 37 37 3 1 122.583 8.108 0.025 0.111 0.217
C3 C4 #6 C9 3 37 37 1 117.886 3.411 0.035 0.053 0.179
C9 C4 #6 C3 37 37 3 1 117.886 3.411 0.028 0.052 0.217
C5 C4 #6 C9 37 37 37 0 119.504 -0.473 0.025 0.012 -0.411
C9 C4 #6 C5 37 37 37 0 119.504 -0.473 0.028 0.014 -0.411
C4 C5 #7 C6 37 37 37 0 119.904 -0.073 0.025 0.002 -0.411
C6 C5 #7 C4 37 37 37 0 119.904 -0.073 0.024 0.002 -0.411
C4 C5 #7 H51 37 37 5 0 122.273 1.702 0.025 0.027 0.250
H51 C5 #7 C4 5 37 37 0 122.273 1.702 0.001 0.001 0.279
C6 C5 #7 H51 37 37 5 0 117.824 -2.747 0.024 -0.041 0.250
H51 C5 #7 C6 5 37 37 0 117.824 -2.747 0.001 -0.002 0.279
C5 C6 #8 C7 37 37 37 0 120.289 0.312 0.024 -0.008 -0.411
C7 C6 #8 C5 37 37 37 0 120.289 0.312 0.020 -0.007 -0.411
C5 C6 #8 H61 37 37 5 0 119.982 -0.589 0.024 -0.009 0.250
H61 C6 #8 C5 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279
C7 C6 #8 H61 37 37 5 0 119.728 -0.843 0.020 -0.011 0.250
H61 C6 #8 C7 5 37 37 0 119.728 -0.843 0.004 -0.002 0.279
C6 C7 #9 C8 37 37 37 0 120.018 0.041 0.020 -0.001 -0.411
C8 C7 #9 C6 37 37 37 0 120.018 0.041 0.019 -0.001 -0.411
C6 C7 #9 H71 37 37 5 0 120.031 -0.540 0.020 -0.007 0.250
H71 C7 #9 C6 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279
C8 C7 #9 H71 37 37 5 0 119.951 -0.620 0.019 -0.007 0.250
H71 C7 #9 C8 5 37 37 0 119.951 -0.620 0.003 -0.001 0.279
C7 C8 #10 C9 37 37 37 0 119.924 -0.053 0.019 0.001 -0.411
C9 C8 #10 C7 37 37 37 0 119.924 -0.053 0.021 0.001 -0.411
C7 C8 #10 H81 37 37 5 0 120.134 -0.437 0.019 -0.005 0.250
H81 C8 #10 C7 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C9 C8 #10 H81 37 37 5 0 119.942 -0.629 0.021 -0.008 0.250
H81 C8 #10 C9 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279
C4 C9 #11 C8 37 37 37 0 120.350 0.373 0.028 -0.011 -0.411
C8 C9 #11 C4 37 37 37 0 120.350 0.373 0.021 -0.008 -0.411
C4 C9 #11 H91 37 37 5 0 120.346 -0.225 0.028 -0.004 0.250
H91 C9 #11 C4 5 37 37 0 120.346 -0.225 0.005 -0.001 0.279
C8 C9 #11 H91 37 37 5 0 119.304 -1.267 0.021 -0.017 0.250
H91 C9 #11 C8 5 37 37 0 119.304 -1.267 0.005 -0.004 0.279
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
--------------------------------------------------------------------------------
C2 C3 C4 O3 #14 1 3 37 7 -1.722 0.009 0.138
C2 C3 O3 C4 #6 1 3 7 37 1.795 0.010 0.138
C4 C3 O3 C2 #4 37 3 7 1 -1.678 0.009 0.138
C3 C4 C5 C9 #11 3 37 37 37 -1.654 0.002 0.027
C3 C4 C9 C5 #7 3 37 37 37 1.577 0.001 0.027
C5 C4 C9 C3 #5 37 37 37 3 -1.601 0.002 0.027
C4 C5 C6 H51 #19 37 37 37 5 0.112 0.000 0.015
C4 C5 H51 C6 #8 37 37 5 37 -0.115 0.000 0.015
C6 C5 H51 C4 #6 37 37 5 37 0.110 0.000 0.015
C5 C6 C7 H61 #20 37 37 37 5 -0.112 0.000 0.015
C5 C6 H61 C7 #9 37 37 5 37 0.111 0.000 0.015
C7 C6 H61 C5 #7 37 37 5 37 -0.111 0.000 0.015
C6 C7 C8 H71 #21 37 37 37 5 0.000 0.000 0.015
C6 C7 H71 C8 #10 37 37 5 37 0.000 0.000 0.015
C8 C7 H71 C6 #8 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H81 #22 37 37 37 5 0.000 0.000 0.015
C7 C8 H81 C9 #11 37 37 5 37 0.000 0.000 0.015
C9 C8 H81 C7 #9 37 37 5 37 0.000 0.000 0.015
C4 C9 C8 H91 #23 37 37 37 5 0.269 0.000 0.015
C4 C9 H91 C8 #10 37 37 5 37 -0.269 0.000 0.015
C8 C9 H91 C4 #6 37 37 5 37 0.266 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0319
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #4 C3 #5 C4 18 1 3 37 2 64.294 0.410 0.000 0.500 0.350
S1 C2 #4 C3 #5 O3 18 1 3 7 0 -117.772 0.712 0.000 0.400 0.400
CL1 C2 #4 S1 #1 C1 12 1 18 1 0 40.383 0.024 0.000 0.000 0.100
CL1 C2 #4 S1 #1 O1 12 1 18 32 0 152.689 0.043 0.000 0.000 0.100
CL1 C2 #4 S1 #1 O2 12 1 18 32 0 -75.221 0.015 0.000 0.000 0.100
CL1 C2 #4 C3 #5 C4 12 1 3 37 2 -174.165 0.013 0.000 0.500 0.350
CL1 C2 #4 C3 #5 O3 12 1 3 7 0 3.770 0.398 0.000 0.400 0.400
C1 S1 #1 C2 #4 C3 1 18 1 3 0 162.171 0.020 0.000 0.000 0.100
C1 S1 #1 C2 #4 H21 1 18 1 5 0 -75.739 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H11 1 18 1 5 0 -71.644 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H12 1 18 1 5 0 169.565 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H13 1 18 1 5 0 50.766 0.000 0.000 0.000 0.000
C2 C3 #5 C4 #6 C5 1 3 37 37 1 31.912 0.678 0.000 2.428 0.000
C2 C3 #5 C4 #6 C9 1 3 37 37 1 -149.959 0.609 0.000 2.428 0.000
C3 C2 #4 S1 #1 O1 3 1 18 32 0 -85.523 0.038 0.000 0.000 0.100
C3 C2 #4 S1 #1 O2 3 1 18 32 0 46.568 0.012 0.000 0.000 0.100
C3 C4 #6 C5 #7 C6 3 37 37 37 0 179.320 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H51 3 37 37 5 0 -0.548 0.001 0.000 7.000 0.000
C3 C4 #6 C9 #11 C8 3 37 37 37 0 -179.340 0.001 0.000 7.000 0.000
C3 C4 #6 C9 #11 H91 3 37 37 5 0 0.971 0.002 0.000 7.000 0.000
C4 C3 #5 C2 #4 H21 37 3 1 5 2 -56.451 0.000 0.000 0.000 0.056
C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.550 0.001 0.000 7.000 0.000
C4 C5 #7 C6 #8 H61 37 37 37 5 0 179.321 0.001 0.000 7.000 0.000
C4 C9 #11 C8 #10 C7 37 37 37 37 0 0.404 0.000 0.000 7.000 0.000
C4 C9 #11 C8 #10 H81 37 37 37 5 0 -179.531 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 O3 37 37 3 7 1 -146.157 0.700 0.000 2.256 0.000
C5 C4 #6 C9 #11 C8 37 37 37 37 0 -1.152 0.003 0.000 7.000 0.000
C5 C4 #6 C9 #11 H91 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.205 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 H71 37 37 37 5 0 179.846 0.000 0.000 7.000 0.000
C6 C5 #7 C4 #6 C9 37 37 37 37 0 1.220 0.003 0.000 7.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.277 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H81 37 37 37 5 0 -179.788 0.000 0.000 7.000 0.000
C7 C6 #8 C5 #7 H51 37 37 37 5 0 179.324 0.001 0.000 7.000 0.000
C7 C8 #10 C9 #11 H91 37 37 37 5 0 -179.904 0.000 0.000 7.000 0.000
C8 C7 #9 C6 #8 H61 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000
C9 C4 #6 C3 #5 O3 37 37 3 7 1 31.971 0.632 0.000 2.256 0.000
C9 C4 #6 C5 #7 H51 37 37 37 5 0 -178.648 0.004 0.000 7.000 0.000
C9 C8 #10 C7 #9 H71 37 37 37 5 0 -179.773 0.000 0.000 7.000 0.000
O1 S1 #1 C1 #3 H11 32 18 1 5 0 174.726 0.012 0.000 0.585 0.388
O1 S1 #1 C1 #3 H12 32 18 1 5 0 55.934 0.406 0.000 0.585 0.388
O1 S1 #1 C1 #3 H13 32 18 1 5 0 -62.865 0.465 0.000 0.585 0.388
O1 S1 #1 C2 #4 H21 32 18 1 5 0 36.567 0.336 0.000 0.585 0.388
O2 S1 #1 C1 #3 H11 32 18 1 5 0 45.828 0.352 0.000 0.585 0.388
O2 S1 #1 C1 #3 H12 32 18 1 5 0 -72.963 0.578 0.000 0.585 0.388
O2 S1 #1 C1 #3 H13 32 18 1 5 0 168.238 0.060 0.000 0.585 0.388
O2 S1 #1 C2 #4 H21 32 18 1 5 0 168.657 0.056 0.000 0.585 0.388
O3 C3 #5 C2 #4 H21 7 3 1 5 0 121.484 -0.558 0.659 -1.407 0.308
H51 C5 #7 C6 #8 H61 5 37 37 5 0 -0.805 0.001 0.000 7.000 0.000
H61 C6 #8 C7 #9 H71 5 37 37 5 0 -0.026 0.000 0.000 7.000 0.000
H71 C7 #9 C8 #10 H81 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000
H81 C8 #10 C9 #11 H91 5 37 37 5 0 0.161 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.0341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
50.060 21.290 47.549 -26.259 22.758 6.013
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 CL1 #2 3.117 1.315 2.723 -1.408 -2.399 4.017 0.136
C3 #5 C1 #3 4.174 -0.062 0.034 -0.096 2.622 3.961 0.068
C4 #6 S1 #1 3.291 0.749 1.860 -1.111 7.001 4.100 0.133
C4 #6 CL1 #2 4.131 -0.136 0.141 -0.278 -1.489 4.142 0.136
C5 #7 S1 #1 3.624 0.021 0.618 -0.597 -14.774 4.100 0.133
C5 #7 CL1 #2 4.771 -0.086 0.021 -0.108 2.996 4.142 0.136
C5 #7 C2 #4 3.074 0.960 1.785 -0.826 -5.455 4.075 0.067
C6 #8 S1 #1 4.752 -0.082 0.019 -0.101 -11.303 4.100 0.133
C6 #8 C2 #4 4.447 -0.054 0.021 -0.075 -5.053 4.075 0.067
C6 #8 C3 #5 3.808 -0.048 0.167 -0.215 -4.094 4.095 0.067
C7 #9 C3 #5 4.289 -0.062 0.037 -0.099 -4.853 4.095 0.067
C7 #9 C4 #6 2.799 3.907 5.743 -1.836 -1.130 4.193 0.068
C8 #10 C3 #5 3.772 -0.041 0.188 -0.229 -4.133 4.095 0.067
C8 #10 C5 #7 2.796 3.940 5.786 -1.846 1.969 4.193 0.068
C9 #11 S1 #1 4.262 -0.126 0.081 -0.207 -12.586 4.100 0.133
C9 #11 C2 #4 3.805 -0.050 0.158 -0.208 -4.421 4.075 0.067
C9 #11 C6 #8 2.787 4.073 5.960 -1.886 1.975 4.193 0.068
O1 #12 CL1 #2 4.113 -0.121 0.065 -0.186 11.277 3.888 0.135
O1 #12 C3 #5 3.342 0.032 0.360 -0.328 -20.179 3.823 0.068
O1 #12 C4 #6 3.313 0.150 0.556 -0.407 -5.532 3.955 0.064
O1 #12 C5 #7 3.110 0.509 1.121 -0.612 10.247 3.955 0.064
O1 #12 C6 #8 3.974 -0.064 0.061 -0.125 8.046 3.955 0.064
O1 #12 C9 #11 4.309 -0.052 0.021 -0.073 7.428 3.955 0.064
O2 #13 CL1 #2 3.449 0.008 0.595 -0.587 13.418 3.888 0.135
O2 #13 C3 #5 3.015 0.514 1.151 -0.637 -22.332 3.823 0.068
O2 #13 C4 #6 3.598 -0.028 0.210 -0.239 -5.101 3.955 0.064
O2 #13 C5 #7 4.317 -0.052 0.021 -0.072 7.415 3.955 0.064
O2 #13 C9 #11 4.138 -0.060 0.036 -0.096 7.730 3.955 0.064
O3 #14 S1 #1 3.658 -0.125 0.200 -0.325 -41.712 3.784 0.130
O3 #14 CL1 #2 2.891 1.936 3.565 -1.628 13.999 3.845 0.128
O3 #14 C5 #7 3.550 -0.023 0.207 -0.231 5.915 3.916 0.061
O3 #14 C8 #10 4.153 -0.054 0.028 -0.083 6.755 3.916 0.061
O3 #14 C9 #11 2.783 1.824 2.931 -1.107 7.517 3.916 0.061
O3 #14 O2 #13 3.620 -0.075 0.061 -0.136 33.524 3.559 0.076
H11 #15 CL1 #2 2.823 0.681 1.301 -0.620 0.000 3.713 0.053
H11 #15 C2 #4 3.145 0.013 0.149 -0.135 0.000 3.599 0.028
H11 #15 O1 #12 3.511 -0.032 0.020 -0.053 0.000 3.368 0.034
H11 #15 O2 #13 2.767 0.124 0.372 -0.247 0.000 3.368 0.034
H12 #16 CL1 #2 4.192 -0.037 0.011 -0.047 0.000 3.713 0.053
H12 #16 C2 #4 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #16 O1 #12 2.769 0.123 0.369 -0.246 0.000 3.368 0.034
H12 #16 O2 #13 2.937 0.019 0.187 -0.168 0.000 3.368 0.034
H13 #17 CL1 #2 3.168 0.073 0.368 -0.295 0.000 3.713 0.053
H13 #17 C2 #4 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H13 #17 O1 #12 2.841 0.067 0.275 -0.208 0.000 3.368 0.034
H13 #17 O2 #13 3.516 -0.032 0.020 -0.052 0.000 3.368 0.034
H21 #18 C1 #3 3.171 0.007 0.135 -0.128 0.000 3.599 0.028
H21 #18 C4 #6 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H21 #18 C5 #7 2.866 0.347 0.649 -0.302 0.000 3.793 0.025
H21 #18 O1 #12 2.708 0.188 0.472 -0.284 0.000 3.368 0.034
H21 #18 O2 #13 3.557 -0.031 0.017 -0.048 0.000 3.368 0.034
H21 #18 O3 #14 3.144 -0.033 0.062 -0.095 0.000 3.280 0.036
H21 #18 H13 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H51 #19 S1 #1 3.466 -0.048 0.102 -0.150 15.438 3.643 0.054
H51 #19 C2 #4 2.824 0.229 0.500 -0.271 7.906 3.599 0.028
H51 #19 C3 #5 2.802 0.290 0.585 -0.295 5.537 3.633 0.027
H51 #19 C7 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H51 #19 C8 #10 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H51 #19 C9 #11 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025
H51 #19 O1 #12 2.866 0.052 0.248 -0.197 -11.101 3.368 0.034
H51 #19 H21 #18 2.259 0.279 0.533 -0.254 0.000 2.970 0.022
H61 #20 C4 #6 3.407 -0.005 0.094 -0.099 0.931 3.793 0.025
H61 #20 C8 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H61 #20 C9 #11 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H61 #20 H51 #19 2.448 0.073 0.224 -0.151 2.243 2.970 0.022
H71 #21 C4 #6 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025
H71 #21 C5 #7 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H71 #21 C9 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H71 #21 H61 #20 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H81 #22 C4 #6 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025
H81 #22 C5 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H81 #22 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H81 #22 H71 #21 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H91 #23 C3 #5 2.677 0.537 0.933 -0.396 5.793 3.633 0.027
H91 #23 C5 #7 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H91 #23 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H91 #23 C7 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H91 #23 O3 #14 2.533 0.377 0.763 -0.386 -10.993 3.280 0.036
H91 #23 H81 #22 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CORWUB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S13 #1 72 S23 #2 72 C13 #3 41 N13 #4 10
C23 #5 3 O13 #6 7 H13 #7 28 H23 #8 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S13 #1 S2CM S23 #2 S2CM C13 #3 CS2M N13 #4 NC=O
C23 #5 C=ON O13 #6 O=CN H13 #7 HNCO H23 #8 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S13 #1 -0.750 S23 #2 -0.750 C13 #3 0.796 N13 #4 -0.726
C23 #5 0.570 O13 #6 -0.570 H13 #7 0.370 H23 #8 0.060
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S13 #1 -0.500 S23 #2 -0.500 C13 #3 0.000 N13 #4 0.000
C23 #5 0.000 O13 #6 0.000 H13 #7 0.000 H23 #8 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -84.01803
Bond Stretching 0.32572
Angle Bending 8.24518
Out-of-Plane Bending 0.00000
Stretch-Bend -0.68696
Bond Torsion
Rotatable Bonds 0.98100
Ring Bonds 0.00000
Total Torsion 0.98100
Nonbonded
vdW Repulsion 12.71006
vdW Attraction -5.33806
Net vdW 7.37200
Electrostatic -100.25498
RMS gradient = 1.33E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S13 #1 C13 #3 72 41 0 1.691 1.678 0.013 0.057 4.519
S23 #2 C13 #3 72 41 0 1.699 1.678 0.021 0.144 4.519
C13 #3 N13 #4 41 10 0 1.328 1.325 0.003 0.004 7.466
N13 #4 C23 #5 10 3 0 1.359 1.369 -0.010 0.045 5.829
N13 #4 H13 #7 10 28 0 1.008 1.015 -0.007 0.022 6.663
C23 #5 O13 #6 3 7 0 1.230 1.222 0.008 0.052 12.950
C23 #5 H23 #8 3 5 0 1.099 1.101 -0.002 0.002 4.650
TOTAL BOND STRAIN ENERGY = 0.3257
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S13 C13 #3 S23 72 41 72 0 123.387 130.128 -6.741 0.951 0.912
S13 C13 #3 N13 72 41 10 0 124.923 121.240 3.683 0.301 1.039
S23 C13 #3 N13 72 41 10 0 111.690 121.240 -9.550 2.216 1.039
C13 N13 #4 C23 41 10 3 0 126.067 115.913 10.154 2.306 1.098
C13 N13 #4 H13 41 10 28 0 119.504 128.067 -8.563 0.954 0.560
C23 N13 #4 H13 3 10 28 0 114.429 120.277 -5.848 0.449 0.575
N13 C23 #5 O13 10 3 7 0 122.225 127.152 -4.927 0.499 0.907
N13 C23 #5 H23 10 3 5 0 116.835 111.761 5.074 0.476 0.874
O13 C23 #5 H23 7 3 5 0 120.939 123.439 -2.500 0.093 0.670
TOTAL ANGLE STRAIN ENERGY = 8.2452
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S13 C13 #3 S23 72 41 72 0 123.387 -6.741 0.013 -0.113 0.500
S23 C13 #3 S13 72 41 72 0 123.387 -6.741 0.021 -0.182 0.500
S13 C13 #3 N13 72 41 10 0 124.923 3.683 0.013 0.062 0.500
N13 C13 #3 S13 10 41 72 0 124.923 3.683 0.003 0.008 0.300
S23 C13 #3 N13 72 41 10 0 111.690 -9.550 0.021 -0.258 0.500
N13 C13 #3 S23 10 41 72 0 111.690 -9.550 0.003 -0.020 0.300
C13 N13 #4 C23 41 10 3 0 126.067 10.154 0.003 0.021 0.300
C23 N13 #4 C13 3 10 41 0 126.067 10.154 -0.010 -0.078 0.300
C13 N13 #4 H13 41 10 28 0 119.504 -8.563 0.003 -0.018 0.300
H13 N13 #4 C13 28 10 41 0 119.504 -8.563 -0.007 0.015 0.100
C23 N13 #4 H13 3 10 28 0 114.429 -5.848 -0.010 0.021 0.137
H13 N13 #4 C23 28 10 3 0 114.429 -5.848 -0.007 0.007 0.066
N13 C23 #5 O13 10 3 7 0 122.225 -4.927 -0.010 0.045 0.353
O13 C23 #5 N13 7 3 10 0 122.225 -4.927 0.008 -0.072 0.771
N13 C23 #5 H23 10 3 5 0 116.835 5.074 -0.010 -0.081 0.619
H23 C23 #5 N13 5 3 10 0 116.835 5.074 -0.002 -0.005 0.169
O13 C23 #5 H23 7 3 5 0 120.939 -2.500 0.008 -0.038 0.805
H23 C23 #5 O13 5 3 7 0 120.939 -2.500 -0.002 0.001 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6870
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S13 C13 S23 N13 #4 72 41 72 10 0.000 0.000 0.180
S13 C13 N13 S23 #2 72 41 10 72 0.000 0.000 0.180
S23 C13 N13 S13 #1 72 41 10 72 0.000 0.000 0.180
C13 N13 C23 H13 #7 41 10 3 28 0.000 0.000 -0.030
C13 N13 H13 C23 #5 41 10 28 3 0.000 0.000 -0.030
C23 N13 H13 C13 #3 3 10 28 41 0.000 0.000 -0.030
N13 C23 O13 H23 #8 10 3 7 5 0.000 0.000 0.102
N13 C23 H23 O13 #6 10 3 5 7 0.000 0.000 0.102
O13 C23 H23 N13 #4 7 3 5 10 0.000 0.000 0.102
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S13 C13 #3 N13 #4 C23 72 41 10 3 0 0.005 0.000 0.000 6.000 0.000
S13 C13 #3 N13 #4 H13 72 41 10 28 0 179.999 0.000 0.000 6.000 0.000
S23 C13 #3 N13 #4 C23 72 41 10 3 0 -179.999 0.000 0.000 6.000 0.000
S23 C13 #3 N13 #4 H13 72 41 10 28 0 -0.005 0.000 0.000 6.000 0.000
C13 N13 #4 C23 #5 O13 41 10 3 7 0 179.996 0.000 0.000 6.000 0.000
C13 N13 #4 C23 #5 H23 41 10 3 5 0 -0.007 0.000 0.000 6.000 0.000
O13 C23 #5 N13 #4 H13 7 3 10 28 0 0.002 0.981 1.435 4.975 -0.454
H13 N13 #4 C23 #5 H23 28 10 3 5 0 179.999 0.000 -0.388 5.972 0.459
TOTAL TORSION STRAIN ENERGY = 0.9810
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-91.902 7.372 12.710 -5.338 -100.255 0.981
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C23 #5 S13 #1 3.109 3.857 6.120 -2.263 -33.700 4.407 0.119
C23 #5 S23 #2 3.842 0.066 0.647 -0.581 -27.354 4.407 0.119
O13 #6 S13 #1 4.339 -0.096 0.081 -0.177 32.347 4.281 0.097
O13 #6 S23 #2 4.753 -0.072 0.025 -0.097 29.554 4.281 0.097
O13 #6 C13 #3 3.505 -0.046 0.168 -0.213 -31.787 3.776 0.066
H13 #7 S23 #2 2.551 0.015 0.149 -0.134 -26.574 2.924 0.028
H13 #7 O13 #6 2.434 -0.019 0.020 -0.039 -21.141 2.443 0.019
H23 #8 S13 #1 2.686 3.094 4.387 -1.293 -5.463 4.182 0.037
H23 #8 S23 #2 4.295 -0.036 0.027 -0.063 -3.439 4.182 0.037
H23 #8 C13 #3 2.638 0.641 1.076 -0.435 4.425 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COSFAR
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 7 N1 #3 10 C1 #4 37
C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 3 C8 #11 1 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 5 H11 #16 5
H22 #17 5 H33 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 O=CN N1 #3 NC=O C1 #4 CB
C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 C=ON C8 #11 CR H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HC H11 #16 HC
H22 #17 HC H33 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.242 O1 #2 -0.570 N1 #3 -0.477 C1 #4 -0.150
C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.117
C6 #9 0.102 C7 #10 0.771 C8 #11 0.300 H1 #12 0.150
H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H11 #16 0.000
H22 #17 0.000 H33 #18 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H11 #16 0.000
H22 #17 0.000 H33 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.08159
Bond Stretching 1.44987
Angle Bending 8.17156
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35543
Bond Torsion
Rotatable Bonds -1.03879
Ring Bonds -0.46600
Total Torsion -1.50479
Nonbonded
vdW Repulsion 32.38257
vdW Attraction -16.21805
Net vdW 16.16452
Electrostatic -23.84413
RMS gradient = 1.61E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C6 #9 15 37 0 1.769 1.765 0.004 0.004 3.565
S1 #1 C7 #10 15 3 0 1.774 1.748 0.026 0.167 3.536
O1 #2 C7 #10 7 3 0 1.221 1.222 -0.001 0.001 12.950
N1 #3 C5 #8 10 37 0 1.409 1.395 0.014 0.076 5.482
N1 #3 C7 #10 10 3 0 1.387 1.369 0.018 0.138 5.829
N1 #3 C8 #11 10 1 0 1.442 1.436 0.006 0.010 4.664
C1 #4 C2 #5 37 37 0 1.396 1.374 0.022 0.188 5.573
C1 #4 C6 #9 37 37 0 1.386 1.374 0.012 0.054 5.573
C1 #4 H1 #12 37 5 0 1.085 1.084 0.001 0.001 5.306
C2 #5 C3 #6 37 37 0 1.403 1.374 0.029 0.310 5.573
C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306
C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.231 5.573
C3 #6 H3 #14 37 5 0 1.088 1.084 0.004 0.006 5.306
C4 #7 C5 #8 37 37 0 1.389 1.374 0.015 0.082 5.573
C4 #7 H4 #15 37 5 0 1.084 1.084 0.000 0.000 5.306
C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.174 5.573
C8 #11 H11 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #11 H22 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #11 H33 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.4499
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 S1 #1 C7 37 15 3 0 91.506 98.541 -7.035 1.489 1.308
C5 N1 #3 C7 37 10 3 0 115.108 118.596 -3.488 0.280 1.023
C5 N1 #3 C8 37 10 1 0 122.695 116.332 6.363 0.880 1.038
C7 N1 #3 C8 3 10 1 0 122.197 119.600 2.597 0.119 0.821
C2 C1 #4 C6 37 37 37 0 118.385 119.977 -1.592 0.038 0.669
C2 C1 #4 H1 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C1 #4 H1 37 37 5 0 120.998 120.571 0.427 0.002 0.563
C1 C2 #5 C3 37 37 37 0 120.450 119.977 0.473 0.003 0.669
C1 C2 #5 H2 37 37 5 0 119.799 120.571 -0.772 0.007 0.563
C3 C2 #5 H2 37 37 5 0 119.751 120.571 -0.820 0.008 0.563
C2 C3 #6 C4 37 37 37 0 120.655 119.977 0.678 0.007 0.669
C2 C3 #6 H3 37 37 5 0 119.579 120.571 -0.992 0.012 0.563
C4 C3 #6 H3 37 37 5 0 119.766 120.571 -0.805 0.008 0.563
C3 C4 #7 C5 37 37 37 0 118.551 119.977 -1.426 0.030 0.669
C3 C4 #7 H4 37 37 5 0 119.618 120.571 -0.953 0.011 0.563
C5 C4 #7 H4 37 37 5 0 121.831 120.571 1.260 0.019 0.563
N1 C5 #8 C4 10 37 37 0 126.702 117.918 8.784 1.628 1.025
N1 C5 #8 C6 10 37 37 0 112.774 117.918 -5.144 0.616 1.025
C4 C5 #8 C6 37 37 37 0 120.524 119.977 0.547 0.004 0.669
S1 C6 #9 C1 15 37 37 0 127.686 121.037 6.649 0.698 0.755
S1 C6 #9 C5 15 37 37 0 110.880 121.037 -10.157 1.829 0.755
C1 C6 #9 C5 37 37 37 0 121.434 119.977 1.457 0.031 0.669
S1 C7 #10 O1 15 3 7 0 122.807 123.313 -0.506 0.006 1.101
S1 C7 #10 N1 15 3 10 0 109.733 112.206 -2.473 0.159 1.167
O1 C7 #10 N1 7 3 10 0 127.460 127.152 0.308 0.002 0.907
N1 C8 #11 H11 10 1 5 0 109.378 107.646 1.732 0.048 0.740
N1 C8 #11 H22 10 1 5 0 109.375 107.646 1.729 0.048 0.740
N1 C8 #11 H33 10 1 5 0 110.951 107.646 3.305 0.173 0.740
H11 C8 #11 H22 5 1 5 0 109.948 108.836 1.112 0.014 0.516
H11 C8 #11 H33 5 1 5 0 108.589 108.836 -0.247 0.001 0.516
H22 C8 #11 H33 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 8.1716
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 S1 #1 C7 37 15 3 0 91.506 -7.035 0.004 -0.020 0.300
C7 S1 #1 C6 3 15 37 0 91.506 -7.035 0.026 -0.140 0.300
C5 N1 #3 C7 37 10 3 0 115.108 -3.488 0.014 -0.037 0.300
C7 N1 #3 C5 3 10 37 0 115.108 -3.488 0.018 -0.049 0.300
C5 N1 #3 C8 37 10 1 0 122.695 6.363 0.014 0.068 0.300
C8 N1 #3 C5 1 10 37 0 122.695 6.363 0.006 0.027 0.300
C7 N1 #3 C8 3 10 1 0 122.197 2.597 0.018 0.041 0.340
C8 N1 #3 C7 1 10 3 0 122.197 2.597 0.006 -0.001 -0.021
C2 C1 #4 C6 37 37 37 0 118.385 -1.592 0.022 0.036 -0.411
C6 C1 #4 C2 37 37 37 0 118.385 -1.592 0.012 0.019 -0.411
C2 C1 #4 H1 37 37 5 0 120.617 0.046 0.022 0.001 0.250
H1 C1 #4 C2 5 37 37 0 120.617 0.046 0.001 0.000 0.279
C6 C1 #4 H1 37 37 5 0 120.998 0.427 0.012 0.003 0.250
H1 C1 #4 C6 5 37 37 0 120.998 0.427 0.001 0.000 0.279
C1 C2 #5 C3 37 37 37 0 120.450 0.473 0.022 -0.011 -0.411
C3 C2 #5 C1 37 37 37 0 120.450 0.473 0.029 -0.014 -0.411
C1 C2 #5 H2 37 37 5 0 119.799 -0.772 0.022 -0.011 0.250
H2 C2 #5 C1 5 37 37 0 119.799 -0.772 0.004 -0.002 0.279
C3 C2 #5 H2 37 37 5 0 119.751 -0.820 0.029 -0.015 0.250
H2 C2 #5 C3 5 37 37 0 119.751 -0.820 0.004 -0.002 0.279
C2 C3 #6 C4 37 37 37 0 120.655 0.678 0.029 -0.020 -0.411
C4 C3 #6 C2 37 37 37 0 120.655 0.678 0.025 -0.017 -0.411
C2 C3 #6 H3 37 37 5 0 119.579 -0.992 0.029 -0.018 0.250
H3 C3 #6 C2 5 37 37 0 119.579 -0.992 0.004 -0.003 0.279
C4 C3 #6 H3 37 37 5 0 119.766 -0.805 0.025 -0.012 0.250
H3 C3 #6 C4 5 37 37 0 119.766 -0.805 0.004 -0.002 0.279
C3 C4 #7 C5 37 37 37 0 118.551 -1.426 0.025 0.036 -0.411
C5 C4 #7 C3 37 37 37 0 118.551 -1.426 0.015 0.021 -0.411
C3 C4 #7 H4 37 37 5 0 119.618 -0.953 0.025 -0.015 0.250
H4 C4 #7 C3 5 37 37 0 119.618 -0.953 0.000 0.000 0.279
C5 C4 #7 H4 37 37 5 0 121.831 1.260 0.015 0.012 0.250
H4 C4 #7 C5 5 37 37 0 121.831 1.260 0.000 0.000 0.279
N1 C5 #8 C4 10 37 37 0 126.702 8.784 0.014 0.093 0.300
C4 C5 #8 N1 37 37 10 0 126.702 8.784 0.015 0.096 0.300
N1 C5 #8 C6 10 37 37 0 112.774 -5.144 0.014 -0.055 0.300
C6 C5 #8 N1 37 37 10 0 112.774 -5.144 0.021 -0.082 0.300
C4 C5 #8 C6 37 37 37 0 120.524 0.547 0.015 -0.008 -0.411
C6 C5 #8 C4 37 37 37 0 120.524 0.547 0.021 -0.012 -0.411
S1 C6 #9 C1 15 37 37 0 127.686 6.649 0.004 0.041 0.650
C1 C6 #9 S1 37 37 15 0 127.686 6.649 0.012 0.051 0.259
S1 C6 #9 C5 15 37 37 0 110.880 -10.157 0.004 -0.063 0.650
C5 C6 #9 S1 37 37 15 0 110.880 -10.157 0.021 -0.141 0.259
C1 C6 #9 C5 37 37 37 0 121.434 1.457 0.012 -0.018 -0.411
C5 C6 #9 C1 37 37 37 0 121.434 1.457 0.021 -0.032 -0.411
S1 C7 #10 O1 15 3 7 0 122.807 -0.506 0.026 -0.017 0.500
O1 C7 #10 S1 7 3 15 0 122.807 -0.506 -0.001 0.000 0.300
S1 C7 #10 N1 15 3 10 0 109.733 -2.473 0.026 -0.082 0.500
N1 C7 #10 S1 10 3 15 0 109.733 -2.473 0.018 -0.034 0.300
O1 C7 #10 N1 7 3 10 0 127.460 0.308 -0.001 -0.001 0.771
N1 C7 #10 O1 10 3 7 0 127.460 0.308 0.018 0.005 0.353
N1 C8 #11 H11 10 1 5 0 109.378 1.732 0.006 0.006 0.261
H11 C8 #11 N1 5 1 10 0 109.378 1.732 0.001 0.000 0.043
N1 C8 #11 H22 10 1 5 0 109.375 1.729 0.006 0.006 0.261
H22 C8 #11 N1 5 1 10 0 109.375 1.729 0.001 0.000 0.043
N1 C8 #11 H33 10 1 5 0 110.951 3.305 0.006 0.012 0.261
H33 C8 #11 N1 5 1 10 0 110.951 3.305 0.001 0.000 0.043
H11 C8 #11 H22 5 1 5 0 109.948 1.112 0.001 0.000 0.115
H22 C8 #11 H11 5 1 5 0 109.948 1.112 0.001 0.000 0.115
H11 C8 #11 H33 5 1 5 0 108.589 -0.247 0.001 0.000 0.115
H33 C8 #11 H11 5 1 5 0 108.589 -0.247 0.001 0.000 0.115
H22 C8 #11 H33 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H33 C8 #11 H22 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3554
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 N1 C7 C8 #11 37 10 3 1 0.000 0.000 -0.020
C5 N1 C8 C7 #10 37 10 1 3 0.000 0.000 -0.020
C7 N1 C8 C5 #8 3 10 1 37 0.000 0.000 -0.020
C2 C1 C6 H1 #12 37 37 37 5 0.000 0.000 0.015
C2 C1 H1 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C1 H1 C2 #5 37 37 5 37 0.000 0.000 0.015
C1 C2 C3 H2 #13 37 37 37 5 0.000 0.000 0.015
C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015
C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015
C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
N1 C5 C4 C6 #9 10 37 37 37 0.000 0.000 0.035
N1 C5 C6 C4 #7 10 37 37 37 0.000 0.000 0.035
C4 C5 C6 N1 #3 37 37 37 10 0.000 0.000 0.035
S1 C6 C1 C5 #8 15 37 37 37 0.000 0.000 0.025
S1 C6 C5 C1 #4 15 37 37 37 0.000 0.000 0.025
C1 C6 C5 S1 #1 37 37 37 15 0.000 0.000 0.025
S1 C7 O1 N1 #3 15 3 7 10 0.000 0.000 0.130
S1 C7 N1 O1 #2 15 3 10 7 0.000 0.000 0.130
O1 C7 N1 S1 #1 7 3 10 15 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C6 #9 C1 #4 C2 15 37 37 37 0 180.000 0.000 0.000 7.000 0.000
S1 C6 #9 C1 #4 H1 15 37 37 5 0 0.003 0.000 0.000 7.000 0.000
S1 C6 #9 C5 #8 N1 15 37 37 10 0 0.000 0.000 0.000 7.000 0.000
S1 C6 #9 C5 #8 C4 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
S1 C7 #10 N1 #3 C5 15 3 10 37 0 0.000 0.000 0.000 6.000 0.000
S1 C7 #10 N1 #3 C8 15 3 10 1 0 -180.000 0.000 0.000 6.000 0.000
O1 C7 #10 S1 #1 C6 7 3 15 37 0 179.999 0.000 0.000 1.423 0.000
O1 C7 #10 N1 #3 C5 7 3 10 37 0 -179.998 0.000 0.000 6.000 0.000
O1 C7 #10 N1 #3 C8 7 3 10 1 0 0.002 -0.466 -0.319 6.294 -0.147
N1 C5 #8 C4 #7 C3 10 37 37 37 0 179.998 0.000 0.000 7.000 0.000
N1 C5 #8 C4 #7 H4 10 37 37 5 0 0.005 0.000 0.000 7.000 0.000
N1 C5 #8 C6 #9 C1 10 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
N1 C7 #10 S1 #1 C6 10 3 15 37 0 0.000 0.000 0.000 1.423 0.000
C1 C2 #5 C3 #6 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C1 C6 #9 S1 #1 C7 37 37 15 3 0 179.999 0.000 0.000 1.300 0.000
C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C2 C1 #4 C6 #9 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C4 C5 #8 N1 #3 C7 37 37 10 3 0 179.999 0.000 0.000 6.000 0.000
C4 C5 #8 N1 #3 C8 37 37 10 1 0 -0.002 0.000 0.000 6.000 0.000
C5 N1 #3 C8 #11 H11 37 10 1 5 0 -60.233 0.000 0.000 0.000 0.300
C5 N1 #3 C8 #11 H22 37 10 1 5 0 60.235 0.000 0.000 0.000 0.300
C5 N1 #3 C8 #11 H33 37 10 1 5 0 179.998 0.000 0.000 0.000 0.300
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C5 C6 #9 S1 #1 C7 37 37 15 3 0 0.000 0.000 0.000 1.300 0.000
C5 C6 #9 C1 #4 H1 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C6 C5 #8 N1 #3 C7 37 37 10 3 0 0.000 0.000 0.000 6.000 0.000
C6 C5 #8 N1 #3 C8 37 37 10 1 0 179.999 0.000 0.000 6.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 N1 #3 C8 #11 H11 3 10 1 5 0 119.766 0.520 -2.099 1.363 0.021
C7 N1 #3 C8 #11 H22 3 10 1 5 0 -119.766 0.520 -2.099 1.363 0.021
C7 N1 #3 C8 #11 H33 3 10 1 5 0 -0.003 -2.078 -2.099 1.363 0.021
H1 C1 #4 C2 #5 H2 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H2 C2 #5 C3 #6 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.5048
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-8.718 16.165 32.383 -16.218 -23.844 -1.039
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 N1 #3 3.640 -0.014 0.260 -0.274 4.830 4.055 0.068
C2 #5 S1 #1 4.088 -0.121 0.243 -0.364 2.189 4.286 0.134
C2 #5 N1 #3 4.178 -0.065 0.046 -0.112 5.621 4.055 0.068
C3 #6 S1 #1 4.521 -0.121 0.067 -0.188 2.643 4.286 0.134
C3 #6 N1 #3 3.737 -0.042 0.189 -0.231 4.706 4.055 0.068
C4 #7 S1 #1 3.946 -0.082 0.376 -0.458 2.267 4.286 0.134
C4 #7 C1 #4 2.823 3.586 5.322 -1.737 1.950 4.193 0.068
C5 #8 O1 #2 3.533 -0.018 0.220 -0.238 -4.635 3.916 0.061
C5 #8 C2 #5 2.777 4.205 6.132 -1.927 -1.546 4.193 0.068
C6 #9 O1 #2 3.738 -0.055 0.110 -0.165 -3.804 3.916 0.061
C6 #9 C3 #6 2.766 4.377 6.355 -1.978 -1.347 4.193 0.068
C7 #10 C1 #4 3.915 -0.061 0.118 -0.179 -7.264 4.095 0.067
C7 #10 C4 #7 3.689 -0.018 0.246 -0.264 -7.703 4.095 0.067
C8 #11 S1 #1 3.992 -0.117 0.229 -0.346 -4.484 4.180 0.128
C8 #11 O1 #2 2.909 0.639 1.326 -0.687 -14.397 3.747 0.067
C8 #11 C3 #6 4.412 -0.055 0.024 -0.079 -3.350 4.075 0.067
C8 #11 C4 #7 3.019 1.212 2.138 -0.926 -3.653 4.075 0.067
C8 #11 C6 #9 3.700 -0.027 0.222 -0.250 2.023 4.075 0.067
H1 #12 S1 #1 3.062 0.403 0.851 -0.448 -2.911 3.929 0.044
H1 #12 C3 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H1 #12 C4 #7 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025
H1 #12 C5 #8 3.412 -0.006 0.092 -0.098 1.263 3.793 0.025
H2 #13 C4 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H2 #13 C5 #8 3.865 -0.024 0.019 -0.043 1.488 3.793 0.025
H2 #13 C6 #9 3.379 -0.001 0.103 -0.104 1.106 3.793 0.025
H2 #13 H1 #12 2.490 0.049 0.185 -0.136 2.206 2.970 0.022
H3 #14 C1 #4 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H3 #14 C5 #8 3.385 -0.002 0.101 -0.103 1.273 3.793 0.025
H3 #14 C6 #9 3.854 -0.024 0.020 -0.044 1.295 3.793 0.025
H3 #14 H2 #13 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H4 #15 N1 #3 2.810 0.224 0.501 -0.277 -6.231 3.563 0.030
H4 #15 C1 #4 3.908 -0.024 0.017 -0.040 -1.888 3.793 0.025
H4 #15 C2 #5 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H4 #15 C6 #9 3.411 -0.006 0.092 -0.098 1.096 3.793 0.025
H4 #15 C8 #11 2.774 0.300 0.603 -0.303 5.293 3.599 0.028
H4 #15 H3 #14 2.475 0.057 0.198 -0.141 2.220 2.970 0.022
H11 #16 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025
H11 #16 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025
H11 #16 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H11 #16 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027
H11 #16 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H22 #17 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025
H22 #17 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025
H22 #17 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H22 #17 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027
H22 #17 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H33 #18 S1 #1 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044
H33 #18 O1 #2 2.509 0.431 0.842 -0.411 0.000 3.280 0.036
H33 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025
H33 #18 C7 #10 2.576 0.842 1.347 -0.506 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COSSEI
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10
C2 #5 1 H1 #6 28 H21 #7 5 H22 #8 5
C2A #9 1 N1A #10 10 H21A #11 5 H22A #12 5
C1A #13 41 H1A #14 28 S1A #15 72 S2A #16 72
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S
C2 #5 CR H1 #6 HNCS H21 #7 HC H22 #8 HC
C2A #9 CR N1A #10 NC=S H21A #11 HC H22A #12 HC
C1A #13 CS2M H1A #14 HNCS S1A #15 S2CM S2A #16 S2CM
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.966
C2 #5 0.300 H1 #6 0.370 H21 #7 0.000 H22 #8 0.000
C2A #9 0.300 N1A #10 -0.966 H21A #11 0.000 H22A #12 0.000
C1A #13 0.796 H1A #14 0.370 S1A #15 -0.750 S2A #16 -0.750
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000
C2 #5 0.000 H1 #6 0.000 H21 #7 0.000 H22 #8 0.000
C2A #9 0.000 N1A #10 0.000 H21A #11 0.000 H22A #12 0.000
C1A #13 0.000 H1A #14 0.000 S1A #15 -0.500 S2A #16 -0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -73.95317
Bond Stretching 1.00930
Angle Bending 14.74405
Out-of-Plane Bending -0.35923
Stretch-Bend -0.56366
Bond Torsion
Rotatable Bonds -0.35389
Ring Bonds 0.00000
Total Torsion -0.35389
Nonbonded
vdW Repulsion 26.21834
vdW Attraction -15.15227
Net vdW 11.06607
Electrostatic -99.49581
RMS gradient = 1.85E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 72 41 0 1.688 1.678 0.010 0.034 4.519
S2 #2 C1 #3 72 41 0 1.700 1.678 0.022 0.146 4.519
C1 #3 N1 #4 41 10 0 1.332 1.325 0.007 0.024 7.466
N1 #4 C2 #5 10 1 0 1.457 1.436 0.021 0.140 4.664
N1 #4 H1 #6 10 28 0 1.010 1.015 -0.005 0.011 6.663
C2 #5 H21 #7 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #5 H22 #8 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #5 C2A #9 1 1 0 1.540 1.508 0.032 0.290 4.258
C2A #9 N1A #10 1 10 0 1.457 1.436 0.021 0.140 4.664
C2A #9 H21A #11 1 5 0 1.096 1.093 0.003 0.002 4.766
C2A #9 H22A #12 1 5 0 1.096 1.093 0.003 0.002 4.766
N1A #10 C1A #13 10 41 0 1.332 1.325 0.007 0.025 7.466
N1A #10 H1A #14 10 28 0 1.010 1.015 -0.005 0.011 6.663
C1A #13 S1A #15 41 72 0 1.688 1.678 0.010 0.034 4.519
C1A #13 S2A #16 41 72 0 1.700 1.678 0.022 0.146 4.519
TOTAL BOND STRAIN ENERGY = 1.0093
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 123.811 130.128 -6.317 0.833 0.912
S1 C1 #3 N1 72 41 10 0 124.401 121.240 3.161 0.223 1.039
S2 C1 #3 N1 72 41 10 0 111.777 121.240 -9.463 2.174 1.039
C1 N1 #4 C2 41 10 1 0 126.467 118.033 8.434 1.513 1.031
C1 N1 #4 H1 41 10 28 0 117.330 128.067 -10.737 1.521 0.560
C2 N1 #4 H1 1 10 28 0 114.715 120.066 -5.351 0.359 0.552
N1 C2 #5 H21 10 1 5 0 105.415 107.646 -2.231 0.082 0.740
N1 C2 #5 H22 10 1 5 0 110.240 107.646 2.594 0.107 0.740
N1 C2 #5 C2A 10 1 1 0 114.141 109.960 4.181 0.391 1.050
H21 C2 #5 H22 5 1 5 0 105.576 108.836 -3.260 0.123 0.516
H21 C2 #5 C2A 5 1 1 0 109.191 110.549 -1.358 0.026 0.636
H22 C2 #5 C2A 5 1 1 0 111.725 110.549 1.176 0.019 0.636
C2 C2A #9 N1A 1 1 10 0 114.140 109.960 4.180 0.390 1.050
C2 C2A #9 H21A 1 1 5 0 109.191 110.549 -1.358 0.026 0.636
C2 C2A #9 H22A 1 1 5 0 111.724 110.549 1.175 0.019 0.636
N1A C2A #9 H21A 10 1 5 0 105.415 107.646 -2.231 0.082 0.740
N1A C2A #9 H22A 10 1 5 0 110.241 107.646 2.595 0.107 0.740
H21A C2A #9 H22A 5 1 5 0 105.576 108.836 -3.260 0.123 0.516
C2A N1A #10 C1A 1 10 41 0 126.467 118.033 8.434 1.513 1.031
C2A N1A #10 H1A 1 10 28 0 114.716 120.066 -5.350 0.359 0.552
C1A N1A #10 H1A 41 10 28 0 117.330 128.067 -10.737 1.521 0.560
N1A C1A #13 S1A 10 41 72 0 124.401 121.240 3.161 0.223 1.039
N1A C1A #13 S2A 10 41 72 0 111.777 121.240 -9.463 2.175 1.039
S1A C1A #13 S2A 72 41 72 0 123.810 130.128 -6.318 0.833 0.912
TOTAL ANGLE STRAIN ENERGY = 14.7441
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 123.811 -6.317 0.010 -0.082 0.500
S2 C1 #3 S1 72 41 72 0 123.811 -6.317 0.022 -0.172 0.500
S1 C1 #3 N1 72 41 10 0 124.401 3.161 0.010 0.041 0.500
N1 C1 #3 S1 10 41 72 0 124.401 3.161 0.007 0.016 0.300
S2 C1 #3 N1 72 41 10 0 111.777 -9.463 0.022 -0.257 0.500
N1 C1 #3 S2 10 41 72 0 111.777 -9.463 0.007 -0.048 0.300
C1 N1 #4 C2 41 10 1 0 126.467 8.434 0.007 0.043 0.300
C2 N1 #4 C1 1 10 41 0 126.467 8.434 0.021 0.133 0.300
C1 N1 #4 H1 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300
H1 N1 #4 C1 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100
C2 N1 #4 H1 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155
H1 N1 #4 C2 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051
N1 C2 #5 H21 10 1 5 0 105.415 -2.231 0.021 -0.031 0.261
H21 C2 #5 N1 5 1 10 0 105.415 -2.231 0.003 -0.001 0.043
N1 C2 #5 H22 10 1 5 0 110.240 2.594 0.021 0.036 0.261
H22 C2 #5 N1 5 1 10 0 110.240 2.594 0.003 0.001 0.043
N1 C2 #5 C2A 10 1 1 0 114.141 4.181 0.021 0.074 0.338
C2A C2 #5 N1 1 1 10 0 114.141 4.181 0.032 0.062 0.187
H21 C2 #5 H22 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115
H22 C2 #5 H21 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115
H21 C2 #5 C2A 5 1 1 0 109.191 -1.358 0.003 -0.001 0.070
C2A C2 #5 H21 1 1 5 0 109.191 -1.358 0.032 -0.025 0.227
H22 C2 #5 C2A 5 1 1 0 111.725 1.176 0.003 0.001 0.070
C2A C2 #5 H22 1 1 5 0 111.725 1.176 0.032 0.021 0.227
C2 C2A #9 N1A 1 1 10 0 114.140 4.180 0.032 0.062 0.187
N1A C2A #9 C2 10 1 1 0 114.140 4.180 0.021 0.074 0.338
C2 C2A #9 H21A 1 1 5 0 109.191 -1.358 0.032 -0.025 0.227
H21A C2A #9 C2 5 1 1 0 109.191 -1.358 0.003 -0.001 0.070
C2 C2A #9 H22A 1 1 5 0 111.724 1.175 0.032 0.021 0.227
H22A C2A #9 C2 5 1 1 0 111.724 1.175 0.003 0.001 0.070
N1A C2A #9 H21A 10 1 5 0 105.415 -2.231 0.021 -0.031 0.261
H21A C2A #9 N1A 5 1 10 0 105.415 -2.231 0.003 -0.001 0.043
N1A C2A #9 H22A 10 1 5 0 110.241 2.595 0.021 0.036 0.261
H22A C2A #9 N1A 5 1 10 0 110.241 2.595 0.003 0.001 0.043
H21A C2A #9 H22A 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115
H22A C2A #9 H21A 5 1 5 0 105.576 -3.260 0.003 -0.002 0.115
C2A N1A #10 C1A 1 10 41 0 126.467 8.434 0.021 0.133 0.300
C1A N1A #10 C2A 41 10 1 0 126.467 8.434 0.007 0.043 0.300
C2A N1A #10 H1A 1 10 28 0 114.716 -5.350 0.021 -0.043 0.155
H1A N1A #10 C2A 28 10 1 0 114.716 -5.350 -0.005 -0.003 -0.051
C1A N1A #10 H1A 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300
H1A N1A #10 C1A 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100
N1A C1A #13 S1A 10 41 72 0 124.401 3.161 0.007 0.016 0.300
S1A C1A #13 N1A 72 41 10 0 124.401 3.161 0.010 0.041 0.500
N1A C1A #13 S2A 10 41 72 0 111.777 -9.463 0.007 -0.049 0.300
S2A C1A #13 N1A 72 41 10 0 111.777 -9.463 0.022 -0.257 0.500
S1A C1A #13 S2A 72 41 72 0 123.810 -6.318 0.010 -0.082 0.500
S2A C1A #13 S1A 72 41 72 0 123.810 -6.318 0.022 -0.172 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5637
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 S2 N1 #4 72 41 72 10 1.127 0.005 0.180
S1 C1 N1 S2 #2 72 41 10 72 -1.135 0.005 0.180
S2 C1 N1 S1 #1 72 41 10 72 1.009 0.004 0.180
C1 N1 C2 H1 #6 41 10 1 28 13.044 -0.075 -0.020
C1 N1 H1 C2 #5 41 10 28 1 -11.789 -0.061 -0.020
C2 N1 H1 C1 #3 1 10 28 41 11.526 -0.058 -0.020
C2A N1A C1A H1A #14 1 10 41 28 13.041 -0.075 -0.020
C2A N1A H1A C1A #13 1 10 28 41 -11.524 -0.058 -0.020
C1A N1A H1A C2A #9 41 10 28 1 11.787 -0.061 -0.020
N1A C1A S1A S2A #16 10 41 72 72 -1.136 0.005 0.180
N1A C1A S2A S1A #15 10 41 72 72 1.009 0.004 0.180
S1A C1A S2A N1A #10 72 41 72 10 -1.128 0.005 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3592
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 N1 #4 C2 72 41 10 1 0 -11.782 0.250 0.000 6.000 0.000
S1 C1 #3 N1 #4 H1 72 41 10 28 0 -177.065 0.016 0.000 6.000 0.000
S2 C1 #3 N1 #4 C2 72 41 10 1 0 169.440 0.202 0.000 6.000 0.000
S2 C1 #3 N1 #4 H1 72 41 10 28 0 4.158 0.032 0.000 6.000 0.000
C1 N1 #4 C2 #5 H21 41 10 1 5 0 162.065 0.205 0.000 0.000 1.000
C1 N1 #4 C2 #5 H22 41 10 1 5 0 48.579 0.087 0.000 0.000 1.000
C1 N1 #4 C2 #5 C2A 41 10 1 1 0 -78.117 0.209 0.000 0.000 1.000
N1 C2 #5 C2A #9 N1A 10 1 1 10 0 180.000 0.000 0.000 0.000 0.300
N1 C2 #5 C2A #9 H21A 10 1 1 5 0 62.327 0.002 0.000 0.000 0.427
N1 C2 #5 C2A #9 H22A 10 1 1 5 0 -54.079 0.010 0.000 0.000 0.427
C2 C2A #9 N1A #10 C1A 1 1 10 41 0 78.118 0.209 0.000 0.000 1.000
C2 C2A #9 N1A #10 H1A 1 1 10 28 0 -87.498 0.050 0.552 -0.380 0.326
H1 N1 #4 C2 #5 H21 28 10 1 5 0 -32.321 -0.448 -0.616 0.000 0.274
H1 N1 #4 C2 #5 H22 28 10 1 5 0 -145.807 0.114 -0.616 0.000 0.274
H1 N1 #4 C2 #5 C2A 28 10 1 1 0 87.497 0.050 0.552 -0.380 0.326
H21 C2 #5 C2A #9 N1A 5 1 1 10 0 -62.328 0.002 0.000 0.000 0.427
H21 C2 #5 C2A #9 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314
H21 C2 #5 C2A #9 H22A 5 1 1 5 0 63.594 -0.904 0.284 -1.386 0.314
H22 C2 #5 C2A #9 N1A 5 1 1 10 0 54.079 0.010 0.000 0.000 0.427
H22 C2 #5 C2A #9 H21A 5 1 1 5 0 -63.594 -0.904 0.284 -1.386 0.314
H22 C2 #5 C2A #9 H22A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
C2A N1A #10 C1A #13 S1A 1 10 41 72 0 11.782 0.250 0.000 6.000 0.000
C2A N1A #10 C1A #13 S2A 1 10 41 72 0 -169.441 0.201 0.000 6.000 0.000
H21A C2A #9 N1A #10 C1A 5 1 10 41 0 -162.064 0.205 0.000 0.000 1.000
H21A C2A #9 N1A #10 H1A 5 1 10 28 0 32.320 -0.448 -0.616 0.000 0.274
H22A C2A #9 N1A #10 C1A 5 1 10 41 0 -48.577 0.087 0.000 0.000 1.000
H22A C2A #9 N1A #10 H1A 5 1 10 28 0 145.806 0.114 -0.616 0.000 0.274
H1A N1A #10 C1A #13 S1A 28 10 41 72 0 177.068 0.016 0.000 6.000 0.000
H1A N1A #10 C1A #13 S2A 28 10 41 72 0 -4.156 0.032 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.3539
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-88.784 11.066 26.218 -15.152 -99.496 -0.354
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 S1 #1 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117
C2 #5 S2 #2 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117
H1 #6 S2 #2 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028
H21 #7 S1 #1 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037
H21 #7 S2 #2 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037
H21 #7 C1 #3 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027
H21 #7 H1 #6 2.243 0.117 0.292 -0.175 0.000 2.792 0.021
H22 #8 S1 #1 2.918 1.372 2.136 -0.765 0.000 4.182 0.037
H22 #8 S2 #2 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037
H22 #8 C1 #3 2.766 0.350 0.671 -0.321 0.000 3.633 0.027
H22 #8 H1 #6 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
C2A #9 S1 #1 3.720 0.204 0.894 -0.690 -19.827 4.393 0.117
C2A #9 S2 #2 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117
C2A #9 C1 #3 3.284 0.201 0.659 -0.458 17.844 3.961 0.068
C2A #9 H1 #6 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033
N1A #10 S1 #1 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118
N1A #10 N1 #4 3.812 -0.071 0.093 -0.165 60.192 3.890 0.072
N1A #10 H21 #7 2.791 0.250 0.539 -0.290 0.000 3.563 0.030
N1A #10 H22 #8 2.770 0.280 0.584 -0.304 0.000 3.563 0.030
H21A #11 S1 #1 3.163 0.520 0.977 -0.457 0.000 4.182 0.037
H21A #11 S2 #2 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037
H21A #11 C1 #3 3.104 0.037 0.190 -0.153 0.000 3.633 0.027
H21A #11 N1 #4 2.791 0.250 0.539 -0.290 0.000 3.563 0.030
H21A #11 H21 #7 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H21A #11 H22 #8 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H22A #12 S1 #1 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037
H22A #12 C1 #3 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027
H22A #12 N1 #4 2.770 0.280 0.584 -0.304 0.000 3.563 0.030
H22A #12 H1 #6 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021
H22A #12 H21 #7 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H22A #12 H22 #8 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
C1A #13 C2 #5 3.284 0.201 0.659 -0.458 17.844 3.961 0.068
C1A #13 H21 #7 3.104 0.037 0.190 -0.153 0.000 3.633 0.027
C1A #13 H22 #8 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027
C1A #13 H21A #11 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027
C1A #13 H22A #12 2.766 0.350 0.671 -0.321 0.000 3.633 0.027
H1A #14 C2 #5 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033
H1A #14 H22 #8 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021
H1A #14 H21A #11 2.243 0.117 0.292 -0.175 0.000 2.792 0.021
H1A #14 H22A #12 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
S1A #15 N1 #4 4.775 -0.095 0.038 -0.133 49.867 4.379 0.118
S1A #15 C2 #5 3.720 0.204 0.894 -0.690 -19.827 4.393 0.117
S1A #15 H21 #7 3.163 0.520 0.977 -0.457 0.000 4.182 0.037
S1A #15 H22 #8 4.362 -0.035 0.022 -0.057 0.000 4.182 0.037
S1A #15 C2A #9 3.170 2.932 4.857 -1.925 -17.407 4.393 0.117
S1A #15 H21A #11 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037
S1A #15 H22A #12 2.918 1.371 2.136 -0.765 0.000 4.182 0.037
S2A #16 C2 #5 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117
S2A #16 H21 #7 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037
S2A #16 C2A #9 3.937 -0.020 0.458 -0.478 -14.060 4.393 0.117
S2A #16 H21A #11 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037
S2A #16 H22A #12 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037
S2A #16 H1A #14 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COSWIQ
RING 1 HAS 1 SUBRINGS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 C2 #2 3 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 2
O9 #9 6 C10 #10 1 C11 #11 4 N12 #12 42
C13 #13 2 C14 #14 2 H3 #15 5 H4 #16 5
H6 #17 5 H7 #18 5 H101 #19 5 H102 #20 5
H103 #21 5 H13 #22 5 H1 #23 5 H2 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=C C2 #2 C=N C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 C=C
O9 #9 OC=N C10 #10 CR C11 #11 CSP N12 #12 NSP
C13 #13 C=C C14 #14 C=C H3 #15 HC H4 #16 HC
H6 #17 HC H7 #18 HC H101 #19 HC H102 #20 HC
H103 #21 HC H13 #22 HC H1 #23 HC H2 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.621 C2 #2 0.586 C3 #3 -0.136 C4 #4 -0.150
C5 #5 0.065 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.171
O9 #9 -0.430 C10 #10 0.280 C11 #11 0.492 N12 #12 -0.557
C13 #13 -0.150 C14 #14 -0.300 H3 #15 0.150 H4 #16 0.150
H6 #17 0.150 H7 #18 0.150 H101 #19 0.000 H102 #20 0.000
H103 #21 0.000 H13 #22 0.150 H1 #23 0.150 H2 #24 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 C14 #14 0.000 H3 #15 0.000 H4 #16 0.000
H6 #17 0.000 H7 #18 0.000 H101 #19 0.000 H102 #20 0.000
H103 #21 0.000 H13 #22 0.000 H1 #23 0.000 H2 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.25872
Bond Stretching 1.40799
Angle Bending 9.31062
Out-of-Plane Bending 0.07398
Stretch-Bend 0.10760
Bond Torsion
Rotatable Bonds 0.31430
Ring Bonds 13.67026
Total Torsion 13.98456
Nonbonded
vdW Repulsion 48.24264
vdW Attraction -25.97256
Net vdW 22.27009
Electrostatic -19.89613
RMS gradient = 2.54E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 9 3 0 1.287 1.290 -0.003 0.009 10.077
N1 #1 C8 #8 9 2 1 1.372 1.360 0.012 0.064 6.385
C2 #2 C3 #3 3 2 1 1.479 1.468 0.011 0.036 4.565
C2 #2 O9 #9 3 6 0 1.362 1.355 0.007 0.018 5.801
C3 #3 C4 #4 2 2 0 1.342 1.333 0.009 0.051 9.505
C3 #3 H3 #15 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #4 C5 #5 2 2 1 1.456 1.430 0.026 0.243 5.310
C4 #4 H4 #16 2 5 0 1.089 1.083 0.006 0.014 5.170
C5 #5 C6 #6 2 2 0 1.348 1.333 0.015 0.143 9.505
C5 #5 C11 #11 2 4 1 1.431 1.415 0.016 0.107 5.657
C6 #6 C7 #7 2 2 1 1.450 1.430 0.020 0.146 5.310
C6 #6 H6 #17 2 5 0 1.090 1.083 0.007 0.018 5.170
C7 #7 C8 #8 2 2 0 1.347 1.333 0.014 0.129 9.505
C7 #7 H7 #18 2 5 0 1.088 1.083 0.005 0.010 5.170
C8 #8 C13 #13 2 2 1 1.459 1.430 0.029 0.299 5.310
O9 #9 C10 #10 6 1 0 1.432 1.418 0.014 0.066 5.047
C10 #10 H101 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #10 H102 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #10 H103 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #11 N12 #12 4 42 0 1.161 1.160 0.001 0.001 16.582
C13 #13 C14 #14 2 2 0 1.341 1.333 0.008 0.042 9.505
C13 #13 H13 #22 2 5 0 1.088 1.083 0.005 0.010 5.170
C14 #14 H1 #23 2 5 0 1.085 1.083 0.002 0.002 5.170
C14 #14 H2 #24 2 5 0 1.085 1.083 0.002 0.001 5.170
TOTAL BOND STRAIN ENERGY = 1.4080
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 3 9 2 1 119.158 109.856 9.302 2.203 1.242
N1 C2 #2 C3 9 3 2 1 132.020 122.253 9.767 1.619 0.831
N1 C2 #2 O9 9 3 6 0 122.228 119.478 2.750 0.207 1.275
C3 C2 #2 O9 2 3 6 1 105.752 106.510 -0.758 0.012 0.932
C2 C3 #3 C4 3 2 2 1 122.029 111.297 10.732 1.273 0.545
C2 C3 #3 H3 3 2 5 1 116.101 117.291 -1.190 0.015 0.487
C4 C3 #3 H3 2 2 5 0 121.668 121.004 0.664 0.005 0.535
C3 C4 #4 C5 2 2 2 1 126.276 121.550 4.726 0.354 0.747
C3 C4 #4 H4 2 2 5 0 118.181 121.004 -2.823 0.095 0.535
C5 C4 #4 H4 2 2 5 1 115.501 118.442 -2.941 0.090 0.463
C4 C5 #5 C6 2 2 2 1 123.876 121.550 2.326 0.087 0.747
C4 C5 #5 C11 2 2 4 2 116.920 119.794 -2.874 0.164 0.889
C6 C5 #5 C11 2 2 4 1 119.070 121.053 -1.983 0.079 0.902
C5 C6 #6 C7 2 2 2 1 125.771 121.550 4.221 0.283 0.747
C5 C6 #6 H6 2 2 5 0 119.842 121.004 -1.162 0.016 0.535
C7 C6 #6 H6 2 2 5 1 114.274 118.442 -4.168 0.181 0.463
C6 C7 #7 C8 2 2 2 1 126.169 121.550 4.619 0.338 0.747
C6 C7 #7 H7 2 2 5 1 114.063 118.442 -4.379 0.201 0.463
C8 C7 #7 H7 2 2 5 0 119.748 121.004 -1.256 0.019 0.535
N1 C8 #8 C7 9 2 2 1 124.841 123.536 1.305 0.036 0.960
N1 C8 #8 C13 9 2 2 2 115.203 116.273 -1.070 0.026 1.045
C7 C8 #8 C13 2 2 2 1 119.760 121.550 -1.790 0.053 0.747
C2 O9 #9 C10 3 6 1 0 116.010 108.055 7.955 1.209 0.923
O9 C10 #10 H101 6 1 5 0 107.887 108.577 -0.690 0.008 0.781
O9 C10 #10 H102 6 1 5 0 110.484 108.577 1.907 0.061 0.781
O9 C10 #10 H103 6 1 5 0 110.552 108.577 1.975 0.066 0.781
H101 C10 #10 H102 5 1 5 0 108.387 108.836 -0.449 0.002 0.516
H101 C10 #10 H103 5 1 5 0 108.370 108.836 -0.466 0.002 0.516
H102 C10 #10 H103 5 1 5 0 111.055 108.836 2.219 0.055 0.516
C5 C11 #11 N12 2 4 42 1 179.197 180.000 -0.803 0.007 0.474
C8 C13 #13 C14 2 2 2 1 125.967 121.550 4.417 0.310 0.747
C8 C13 #13 H13 2 2 5 1 116.548 118.442 -1.894 0.037 0.463
C14 C13 #13 H13 2 2 5 0 117.486 121.004 -3.518 0.149 0.535
C13 C14 #14 H1 2 2 5 0 121.890 121.004 0.886 0.009 0.535
C13 C14 #14 H2 2 2 5 0 120.733 121.004 -0.271 0.001 0.535
H1 C14 #14 H2 5 2 5 0 117.375 119.523 -2.148 0.037 0.365
TOTAL ANGLE STRAIN ENERGY = 9.3106
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 3 9 2 1 119.158 9.302 -0.003 -0.024 0.300
C8 N1 #1 C2 2 9 3 1 119.158 9.302 0.012 0.083 0.300
N1 C2 #2 C3 9 3 2 1 132.020 9.767 -0.003 -0.051 0.610
C3 C2 #2 N1 2 3 9 1 132.020 9.767 0.011 0.059 0.227
N1 C2 #2 O9 9 3 6 0 122.228 2.750 -0.003 -0.007 0.300
O9 C2 #2 N1 6 3 9 0 122.228 2.750 0.007 0.014 0.300
C3 C2 #2 O9 2 3 6 1 105.752 -0.758 0.011 -0.009 0.429
O9 C2 #2 C3 6 3 2 1 105.752 -0.758 0.007 -0.006 0.473
C2 C3 #3 C4 3 2 2 2 122.029 10.732 0.011 0.032 0.112
C4 C3 #3 C2 2 2 3 2 122.029 10.732 0.009 0.036 0.155
C2 C3 #3 H3 3 2 5 1 116.101 -1.190 0.011 -0.008 0.264
H3 C3 #3 C2 5 2 3 1 116.101 -1.190 0.000 0.000 0.156
C4 C3 #3 H3 2 2 5 0 121.668 0.664 0.009 0.003 0.207
H3 C3 #3 C4 5 2 2 0 121.668 0.664 0.000 0.000 0.157
C3 C4 #4 C5 2 2 2 1 126.276 4.726 0.009 0.023 0.219
C5 C4 #4 C3 2 2 2 1 126.276 4.726 0.026 0.077 0.250
C3 C4 #4 H4 2 2 5 0 118.181 -2.823 0.009 -0.013 0.207
H4 C4 #4 C3 5 2 2 0 118.181 -2.823 0.006 -0.007 0.157
C5 C4 #4 H4 2 2 5 1 115.501 -2.941 0.026 -0.051 0.267
H4 C4 #4 C5 5 2 2 1 115.501 -2.941 0.006 -0.007 0.159
C4 C5 #5 C6 2 2 2 1 123.876 2.326 0.026 0.038 0.250
C6 C5 #5 C4 2 2 2 1 123.876 2.326 0.015 0.019 0.219
C4 C5 #5 C11 2 2 4 3 116.920 -2.874 0.026 -0.056 0.300
C11 C5 #5 C4 4 2 2 3 116.920 -2.874 0.016 -0.036 0.300
C6 C5 #5 C11 2 2 4 2 119.070 -1.983 0.015 -0.022 0.300
C11 C5 #5 C6 4 2 2 2 119.070 -1.983 0.016 -0.025 0.300
C5 C6 #6 C7 2 2 2 1 125.771 4.221 0.015 0.034 0.219
C7 C6 #6 C5 2 2 2 1 125.771 4.221 0.020 0.053 0.250
C5 C6 #6 H6 2 2 5 0 119.842 -1.162 0.015 -0.009 0.207
H6 C6 #6 C5 5 2 2 0 119.842 -1.162 0.007 -0.003 0.157
C7 C6 #6 H6 2 2 5 1 114.274 -4.168 0.020 -0.056 0.267
H6 C6 #6 C7 5 2 2 1 114.274 -4.168 0.007 -0.012 0.159
C6 C7 #7 C8 2 2 2 1 126.169 4.619 0.020 0.058 0.250
C8 C7 #7 C6 2 2 2 1 126.169 4.619 0.014 0.035 0.219
C6 C7 #7 H7 2 2 5 1 114.063 -4.379 0.020 -0.059 0.267
H7 C7 #7 C6 5 2 2 1 114.063 -4.379 0.005 -0.009 0.159
C8 C7 #7 H7 2 2 5 0 119.748 -1.256 0.014 -0.009 0.207
H7 C7 #7 C8 5 2 2 0 119.748 -1.256 0.005 -0.003 0.157
N1 C8 #8 C7 9 2 2 2 124.841 1.305 0.012 0.012 0.300
C7 C8 #8 N1 2 2 9 2 124.841 1.305 0.014 0.014 0.300
N1 C8 #8 C13 9 2 2 3 115.203 -1.070 0.012 -0.010 0.300
C13 C8 #8 N1 2 2 9 3 115.203 -1.070 0.029 -0.023 0.300
C7 C8 #8 C13 2 2 2 1 119.760 -1.790 0.014 -0.014 0.219
C13 C8 #8 C7 2 2 2 1 119.760 -1.790 0.029 -0.032 0.250
C2 O9 #9 C10 3 6 1 0 116.010 7.955 0.007 0.034 0.252
C10 O9 #9 C2 1 6 3 0 116.010 7.955 0.014 -0.042 -0.153
O9 C10 #10 H101 6 1 5 0 107.887 -0.690 0.014 -0.010 0.436
H101 C10 #10 O9 5 1 6 0 107.887 -0.690 0.001 0.000 0.013
O9 C10 #10 H102 6 1 5 0 110.484 1.907 0.014 0.028 0.436
H102 C10 #10 O9 5 1 6 0 110.484 1.907 0.001 0.000 0.013
O9 C10 #10 H103 6 1 5 0 110.552 1.975 0.014 0.029 0.436
H103 C10 #10 O9 5 1 6 0 110.552 1.975 0.001 0.000 0.013
H101 C10 #10 H102 5 1 5 0 108.387 -0.449 0.001 0.000 0.115
H102 C10 #10 H101 5 1 5 0 108.387 -0.449 0.001 0.000 0.115
H101 C10 #10 H103 5 1 5 0 108.370 -0.466 0.001 0.000 0.115
H103 C10 #10 H101 5 1 5 0 108.370 -0.466 0.001 0.000 0.115
H102 C10 #10 H103 5 1 5 0 111.055 2.219 0.001 0.001 0.115
H103 C10 #10 H102 5 1 5 0 111.055 2.219 0.001 0.001 0.115
C8 C13 #13 C14 2 2 2 1 125.967 4.417 0.029 0.080 0.250
C14 C13 #13 C8 2 2 2 1 125.967 4.417 0.008 0.019 0.219
C8 C13 #13 H13 2 2 5 1 116.548 -1.894 0.029 -0.037 0.267
H13 C13 #13 C8 5 2 2 1 116.548 -1.894 0.005 -0.004 0.159
C14 C13 #13 H13 2 2 5 0 117.486 -3.518 0.008 -0.014 0.207
H13 C13 #13 C14 5 2 2 0 117.486 -3.518 0.005 -0.007 0.157
C13 C14 #14 H1 2 2 5 0 121.890 0.886 0.008 0.004 0.207
H1 C14 #14 C13 5 2 2 0 121.890 0.886 0.002 0.001 0.157
C13 C14 #14 H2 2 2 5 0 120.733 -0.271 0.008 -0.001 0.207
H2 C14 #14 C13 5 2 2 0 120.733 -0.271 0.002 0.000 0.157
H1 C14 #14 H2 5 2 5 0 117.375 -2.148 0.002 -0.002 0.140
H2 C14 #14 H1 5 2 5 0 117.375 -2.148 0.002 -0.001 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1076
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 O9 #9 9 3 2 6 0.127 0.000 0.130
N1 C2 O9 C3 #3 9 3 6 2 -0.112 0.000 0.130
C3 C2 O9 N1 #1 2 3 6 9 0.098 0.000 0.130
C2 C3 C4 H3 #15 3 2 2 5 -4.567 0.005 0.012
C2 C3 H3 C4 #4 3 2 5 2 4.311 0.005 0.012
C4 C3 H3 C2 #2 2 2 5 3 -4.549 0.005 0.012
C3 C4 C5 H4 #16 2 2 2 5 -2.172 0.001 0.013
C3 C4 H4 C5 #5 2 2 5 2 1.987 0.001 0.013
C5 C4 H4 C3 #3 2 2 5 2 -1.940 0.001 0.013
C4 C5 C6 C11 #11 2 2 2 4 3.804 0.006 0.020
C4 C5 C11 C6 #6 2 2 4 2 -3.542 0.005 0.020
C6 C5 C11 C4 #4 2 2 4 2 3.613 0.006 0.020
C5 C6 C7 H6 #17 2 2 2 5 3.550 0.004 0.013
C5 C6 H6 C7 #7 2 2 5 2 -3.320 0.003 0.013
C7 C6 H6 C5 #5 2 2 5 2 3.159 0.003 0.013
C6 C7 C8 H7 #18 2 2 2 5 -1.500 0.001 0.013
C6 C7 H7 C8 #8 2 2 5 2 1.326 0.001 0.013
C8 C7 H7 C6 #6 2 2 5 2 -1.394 0.001 0.013
N1 C8 C7 C13 #13 9 2 2 2 4.634 0.009 0.020
N1 C8 C13 C7 #7 9 2 2 2 -4.202 0.008 0.020
C7 C8 C13 N1 #1 2 2 2 9 4.380 0.008 0.020
C8 C13 C14 H13 #22 2 2 2 5 0.074 0.000 0.013
C8 C13 H13 C14 #14 2 2 5 2 -0.067 0.000 0.013
C14 C13 H13 C8 #8 2 2 5 2 0.067 0.000 0.013
C13 C14 H1 H2 #24 2 2 5 5 -0.499 0.000 0.006
C13 C14 H2 H1 #23 2 2 5 5 0.492 0.000 0.006
H1 C14 H2 C13 #13 5 2 5 2 -0.477 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0740
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 9 3 2 2 1 61.932 1.398 0.296 1.514 0.481
N1 C2 #2 C3 #3 H3 9 3 2 5 1 -123.155 0.532 -0.290 1.519 -0.470
N1 C2 #2 O9 #9 C10 9 3 6 1 0 -1.492 0.004 0.000 5.500 0.000
N1 C8 #8 C7 #7 C6 9 2 2 2 0 4.362 0.069 0.000 12.000 0.000
N1 C8 #8 C7 #7 H7 9 2 2 5 0 -173.911 0.135 0.000 12.000 0.000
N1 C8 #8 C13 #13 C14 9 2 2 2 1 -3.495 0.007 0.000 1.800 0.000
N1 C8 #8 C13 #13 H13 9 2 2 5 1 176.587 0.006 0.000 1.800 0.000
C2 N1 #1 C8 #8 C7 3 9 2 2 1 -65.689 1.495 0.000 1.800 0.000
C2 N1 #1 C8 #8 C13 3 9 2 2 1 119.434 1.365 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 3 2 2 2 0 -2.424 0.021 0.000 12.000 0.000
C2 C3 #3 C4 #4 H4 3 2 2 5 0 175.112 0.087 0.000 12.000 0.000
C2 O9 #9 C10 #10 H101 3 6 1 5 0 -179.083 0.000 0.572 0.000 -0.304
C2 O9 #9 C10 #10 H102 3 6 1 5 0 62.597 0.416 0.572 0.000 -0.304
C2 O9 #9 C10 #10 H103 3 6 1 5 0 -60.745 0.426 0.572 0.000 -0.304
C3 C2 #2 N1 #1 C8 2 3 9 2 0 2.996 0.044 0.000 16.000 0.000
C3 C2 #2 O9 #9 C10 2 3 6 1 2 178.624 0.003 0.000 5.500 0.000
C3 C4 #4 C5 #5 C6 2 2 2 2 1 -54.411 1.165 0.094 1.621 0.877
C3 C4 #4 C5 #5 C11 2 2 2 4 1 129.856 1.061 0.000 1.800 0.000
C4 C3 #3 C2 #2 O9 2 2 3 6 1 -118.200 1.101 -0.143 1.466 0.000
C4 C5 #5 C6 #6 C7 2 2 2 2 0 -0.182 0.000 0.000 12.000 0.000
C4 C5 #5 C6 #6 H6 2 2 2 5 0 -176.088 0.056 0.000 12.000 0.000
C5 C4 #4 C3 #3 H3 2 2 2 5 0 -177.055 0.032 0.000 12.000 0.000
C5 C6 #6 C7 #7 C8 2 2 2 2 1 59.663 1.278 0.094 1.621 0.877
C5 C6 #6 C7 #7 H7 2 2 2 5 1 -121.980 0.229 0.317 1.421 -0.870
C6 C5 #5 C4 #4 H4 2 2 2 5 1 127.996 0.111 0.317 1.421 -0.870
C6 C7 #7 C8 #8 C13 2 2 2 2 0 179.022 0.003 0.000 12.000 0.000
C7 C6 #6 C5 #5 C11 2 2 2 4 0 175.465 0.075 0.000 12.000 0.000
C7 C8 #8 C13 #13 C14 2 2 2 2 1 -178.653 0.002 0.094 1.621 0.877
C7 C8 #8 C13 #13 H13 2 2 2 5 1 1.430 -0.551 0.317 1.421 -0.870
C8 N1 #1 C2 #2 O9 2 9 3 6 0 -176.854 0.048 0.000 16.000 0.000
C8 C7 #7 C6 #6 H6 2 2 2 5 1 -124.232 0.181 0.317 1.421 -0.870
C8 C13 #13 C14 #14 H1 2 2 2 5 0 0.471 0.001 0.000 12.000 0.000
C8 C13 #13 C14 #14 H2 2 2 2 5 0 179.891 0.000 0.000 12.000 0.000
O9 C2 #2 C3 #3 H3 6 3 2 5 1 56.713 1.355 0.359 1.539 0.194
C11 C5 #5 C4 #4 H4 4 2 2 5 1 -47.737 0.986 0.000 1.800 0.000
C11 C5 #5 C6 #6 H6 4 2 2 5 0 -0.441 0.001 0.000 12.000 0.000
C13 C8 #8 C7 #7 H7 2 2 2 5 0 0.750 0.002 0.000 12.000 0.000
H3 C3 #3 C4 #4 H4 5 2 2 5 0 0.480 0.001 0.000 12.000 0.000
H6 C6 #6 C7 #7 H7 5 2 2 5 1 54.126 0.838 -0.406 1.767 0.000
H13 C13 #13 C14 #14 H1 5 2 2 5 0 -179.612 0.001 0.000 12.000 0.000
H13 C13 #13 C14 #14 H2 5 2 2 5 0 -0.192 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 13.9846
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.688 22.270 48.243 -25.973 -19.896 0.314
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.240 0.339 0.874 -0.535 7.052 4.015 0.066
C5 #5 N1 #1 3.333 0.191 0.636 -0.445 -3.962 4.015 0.066
C5 #5 C2 #2 2.989 1.469 2.495 -1.026 3.120 4.095 0.067
C6 #6 N1 #1 2.988 1.144 2.042 -0.898 7.636 4.015 0.066
C6 #6 C2 #2 3.195 0.596 1.266 -0.669 -8.989 4.095 0.067
C6 #6 C3 #3 3.165 0.969 1.807 -0.838 1.576 4.193 0.068
C7 #7 C2 #2 3.021 1.289 2.248 -0.959 -7.124 4.095 0.067
C7 #7 C3 #3 3.230 0.732 1.468 -0.736 2.059 4.193 0.068
C7 #7 C4 #4 3.007 1.832 2.995 -1.163 1.833 4.193 0.068
C8 #8 C3 #3 2.947 2.295 3.617 -1.322 -1.927 4.193 0.068
C8 #8 C4 #4 3.302 0.524 1.164 -0.639 -2.541 4.193 0.068
C8 #8 C5 #5 3.221 0.762 1.511 -0.749 0.846 4.193 0.068
O9 #9 C4 #4 3.313 0.129 0.514 -0.385 4.777 3.936 0.063
O9 #9 C5 #5 3.900 -0.063 0.070 -0.133 -2.350 3.936 0.063
O9 #9 C6 #6 4.312 -0.050 0.019 -0.069 4.910 3.936 0.063
O9 #9 C7 #7 4.327 -0.049 0.018 -0.067 4.893 3.936 0.063
O9 #9 C8 #8 3.565 -0.023 0.216 -0.239 -5.066 3.936 0.063
C10 #10 N1 #1 2.683 2.693 4.160 -1.467 -15.845 3.867 0.069
C10 #10 C3 #3 3.614 0.005 0.296 -0.291 -2.581 4.075 0.067
C10 #10 C4 #4 4.595 -0.047 0.014 -0.060 -3.003 4.075 0.067
C10 #10 C8 #8 4.054 -0.067 0.071 -0.138 3.874 4.075 0.067
C11 #11 N1 #1 4.575 -0.043 0.011 -0.055 -21.940 3.991 0.067
C11 #11 C2 #2 4.136 -0.066 0.055 -0.122 22.863 4.073 0.067
C11 #11 C3 #3 3.601 0.063 0.417 -0.354 -4.552 4.174 0.068
C11 #11 C7 #7 3.774 -0.023 0.238 -0.261 -4.808 4.174 0.068
C11 #11 C8 #8 4.586 -0.053 0.020 -0.073 6.027 4.174 0.068
N12 #12 C3 #3 4.632 -0.045 0.012 -0.057 5.357 4.055 0.068
N12 #12 C4 #4 3.501 0.061 0.415 -0.353 5.862 4.055 0.068
N12 #12 C6 #6 3.454 0.100 0.485 -0.386 5.940 4.055 0.068
C13 #13 C2 #2 3.365 0.240 0.719 -0.479 -6.405 4.095 0.067
C13 #13 C3 #3 4.014 -0.062 0.118 -0.180 1.662 4.193 0.068
C13 #13 C4 #4 4.527 -0.057 0.025 -0.082 1.632 4.193 0.068
C13 #13 C5 #5 4.600 -0.053 0.020 -0.074 -0.696 4.193 0.068
C13 #13 C6 #6 3.808 -0.028 0.226 -0.254 1.452 4.193 0.068
C13 #13 O9 #9 4.518 -0.040 0.010 -0.051 4.689 3.936 0.063
C14 #14 N1 #1 2.836 2.129 3.384 -1.255 16.079 4.015 0.066
C14 #14 C2 #2 3.743 -0.034 0.206 -0.241 -15.380 4.095 0.067
C14 #14 C3 #3 4.581 -0.054 0.022 -0.076 2.917 4.193 0.068
C14 #14 C7 #7 3.685 0.021 0.336 -0.315 3.001 4.193 0.068
C14 #14 C10 #10 4.682 -0.043 0.011 -0.053 -5.895 4.075 0.067
H3 #15 N1 #1 3.288 -0.026 0.066 -0.092 -6.951 3.489 0.031
H3 #15 C5 #5 3.474 -0.013 0.074 -0.087 0.689 3.793 0.025
H3 #15 C8 #8 3.737 -0.024 0.030 -0.054 2.249 3.793 0.025
H3 #15 O9 #9 2.582 0.337 0.700 -0.363 -6.102 3.325 0.035
H4 #16 C2 #2 3.444 -0.024 0.054 -0.078 6.261 3.633 0.027
H4 #16 C6 #6 3.276 0.022 0.149 -0.128 -1.685 3.793 0.025
H4 #16 C7 #7 3.849 -0.024 0.020 -0.045 -1.916 3.793 0.025
H4 #16 C11 #11 2.744 0.557 0.944 -0.387 6.581 3.763 0.025
H4 #16 N12 #12 3.581 -0.030 0.028 -0.057 -7.642 3.563 0.030
H4 #16 H3 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022
H6 #17 N1 #1 3.775 -0.026 0.011 -0.037 -8.086 3.489 0.031
H6 #17 C4 #4 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025
H6 #17 C8 #8 3.261 0.026 0.157 -0.131 1.929 3.793 0.025
H6 #17 C11 #11 2.604 1.004 1.545 -0.541 6.928 3.763 0.025
H6 #17 N12 #12 3.414 -0.028 0.051 -0.078 -8.010 3.563 0.030
H7 #18 N1 #1 3.378 -0.030 0.047 -0.077 -6.768 3.489 0.031
H7 #18 C4 #4 3.789 -0.025 0.025 -0.049 -1.946 3.793 0.025
H7 #18 C5 #5 3.244 0.031 0.167 -0.136 0.737 3.793 0.025
H7 #18 C13 #13 2.631 0.959 1.480 -0.521 -2.090 3.793 0.025
H7 #18 C14 #14 3.971 -0.023 0.014 -0.036 -3.716 3.793 0.025
H7 #18 H6 #17 2.510 0.040 0.168 -0.129 2.189 2.970 0.022
H101 #19 N1 #1 3.759 -0.026 0.012 -0.038 0.000 3.489 0.031
H101 #19 C2 #2 3.274 -0.008 0.101 -0.108 0.000 3.633 0.027
H102 #20 N1 #1 2.682 0.346 0.688 -0.343 0.000 3.489 0.031
H102 #20 C2 #2 2.685 0.516 0.905 -0.388 0.000 3.633 0.027
H102 #20 C3 #3 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025
H102 #20 C8 #8 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #20 C14 #14 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H103 #21 N1 #1 2.677 0.356 0.703 -0.347 0.000 3.489 0.031
H103 #21 C2 #2 2.673 0.547 0.946 -0.400 0.000 3.633 0.027
H103 #21 C3 #3 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H103 #21 C8 #8 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025
H13 #22 N1 #1 3.361 -0.030 0.050 -0.080 -6.801 3.489 0.031
H13 #22 C7 #7 2.621 0.997 1.530 -0.534 -2.098 3.793 0.025
H13 #22 H7 #18 2.353 0.151 0.346 -0.195 3.109 2.970 0.022
H1 #23 N1 #1 2.568 0.617 1.070 -0.453 -11.817 3.489 0.031
H1 #23 C2 #2 3.341 -0.016 0.079 -0.095 8.601 3.633 0.027
H1 #23 C8 #8 2.783 0.505 0.869 -0.364 2.255 3.793 0.025
H1 #23 C10 #10 3.828 -0.025 0.013 -0.037 3.596 3.599 0.028
H1 #23 H102 #20 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H1 #23 H13 #22 3.066 -0.021 0.014 -0.035 1.798 2.970 0.022
H2 #24 C8 #8 3.470 -0.013 0.075 -0.088 1.815 3.793 0.025
H2 #24 H13 #22 2.398 0.109 0.282 -0.173 2.289 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COTMON
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 10 C3 #3 3 N4 #4 10
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 CL1 #11 12 S1 #12 16
H11 #13 23 H21 #14 23 H2 #15 28 H4 #16 28
H6 #17 5 H7 #18 5 H9 #19 5 H10 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 NC=S C3 #3 C=SN N4 #4 NC=S
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB CL1 #11 CL S1 #12 S=C
H11 #13 HNR H21 #14 HNR H2 #15 HNCS H4 #16 HNCS
H6 #17 HC H7 #18 HC H9 #19 HC H10 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.729 N2 #2 -0.421 C3 #3 0.500 N4 #4 -0.547
C5 #5 0.117 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.177
C9 #9 -0.150 C10 #10 -0.150 CL1 #11 -0.177 S1 #12 -0.380
H11 #13 0.360 H21 #14 0.360 H2 #15 0.370 H4 #16 0.370
H6 #17 0.150 H7 #18 0.150 H9 #19 0.150 H10 #20 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 S1 #12 0.000
H11 #13 0.000 H21 #14 0.000 H2 #15 0.000 H4 #16 0.000
H6 #17 0.000 H7 #18 0.000 H9 #19 0.000 H10 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.49300
Bond Stretching 1.88611
Angle Bending 12.84731
Out-of-Plane Bending 0.00000
Stretch-Bend 0.23150
Bond Torsion
Rotatable Bonds 1.29100
Ring Bonds 0.00000
Total Torsion 1.29100
Nonbonded
vdW Repulsion 44.30039
vdW Attraction -20.82621
Net vdW 23.47417
Electrostatic -16.23710
RMS gradient = 2.04E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 10 0 1.412 1.378 0.034 0.297 3.909
N1 #1 H11 #13 8 23 0 1.025 1.019 0.006 0.014 6.490
N1 #1 H21 #14 8 23 0 1.025 1.019 0.006 0.015 6.490
N2 #2 C3 #3 10 3 0 1.393 1.369 0.024 0.235 5.829
N2 #2 H2 #15 10 28 0 1.021 1.015 0.006 0.015 6.663
C3 #3 N4 #4 3 10 0 1.375 1.369 0.006 0.015 5.829
C3 #3 S1 #12 3 16 0 1.664 1.665 -0.001 0.000 4.735
N4 #4 C5 #5 10 37 0 1.405 1.395 0.010 0.039 5.482
N4 #4 H4 #16 10 28 0 1.018 1.015 0.003 0.004 6.663
C5 #5 C6 #6 37 37 0 1.404 1.374 0.030 0.343 5.573
C5 #5 C10 #10 37 37 0 1.395 1.374 0.021 0.164 5.573
C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.231 5.573
C6 #6 H6 #17 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #7 C8 #8 37 37 0 1.390 1.374 0.016 0.097 5.573
C7 #7 H7 #18 37 5 0 1.086 1.084 0.002 0.002 5.306
C8 #8 C9 #9 37 37 0 1.391 1.374 0.017 0.112 5.573
C8 #8 CL1 #11 37 12 0 1.719 1.721 -0.002 0.001 3.378
C9 #9 C10 #10 37 37 0 1.402 1.374 0.028 0.292 5.573
C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 H10 #20 37 5 0 1.082 1.084 -0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 1.8861
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 10 8 23 0 108.019 106.788 1.231 0.028 0.846
N2 N1 #1 H21 10 8 23 0 108.017 106.788 1.229 0.028 0.846
H11 N1 #1 H21 23 8 23 0 105.716 105.998 -0.282 0.001 0.595
N1 N2 #2 C3 8 10 3 0 121.741 116.075 5.666 0.789 1.168
N1 N2 #2 H2 8 10 28 0 121.563 117.160 4.403 0.290 0.703
C3 N2 #2 H2 3 10 28 0 116.696 120.277 -3.581 0.166 0.575
N2 C3 #3 N4 10 3 10 0 111.557 114.923 -3.366 0.410 1.612
N2 C3 #3 S1 10 3 16 0 117.263 123.150 -5.887 0.795 1.005
N4 C3 #3 S1 10 3 16 0 131.180 123.150 8.030 1.341 1.005
C3 N4 #4 C5 3 10 37 0 134.862 118.596 16.266 5.260 1.023
C3 N4 #4 H4 3 10 28 0 108.347 120.277 -11.930 1.943 0.575
C5 N4 #4 H4 37 10 28 0 116.791 118.227 -1.436 0.029 0.628
N4 C5 #5 C6 10 37 37 0 116.068 117.918 -1.850 0.078 1.025
N4 C5 #5 C10 10 37 37 0 125.551 117.918 7.633 1.239 1.025
C6 C5 #5 C10 37 37 37 0 118.381 119.977 -1.596 0.038 0.669
C5 C6 #6 C7 37 37 37 0 121.154 119.977 1.177 0.020 0.669
C5 C6 #6 H6 37 37 5 0 120.483 120.571 -0.088 0.000 0.563
C7 C6 #6 H6 37 37 5 0 118.364 120.571 -2.207 0.061 0.563
C6 C7 #7 C8 37 37 37 0 119.608 119.977 -0.369 0.002 0.669
C6 C7 #7 H7 37 37 5 0 119.818 120.571 -0.753 0.007 0.563
C8 C7 #7 H7 37 37 5 0 120.574 120.571 0.003 0.000 0.563
C7 C8 #8 C9 37 37 37 0 120.045 119.977 0.068 0.000 0.669
C7 C8 #8 CL1 37 37 12 0 119.949 118.495 1.454 0.044 0.950
C9 C8 #8 CL1 37 37 12 0 120.005 118.495 1.510 0.047 0.950
C8 C9 #9 C10 37 37 37 0 120.142 119.977 0.165 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.457 120.571 -0.114 0.000 0.563
C10 C9 #9 H9 37 37 5 0 119.400 120.571 -1.171 0.017 0.563
C5 C10 #10 C9 37 37 37 0 120.670 119.977 0.693 0.007 0.669
C5 C10 #10 H10 37 37 5 0 122.393 120.571 1.822 0.040 0.563
C9 C10 #10 H10 37 37 5 0 116.937 120.571 -3.634 0.167 0.563
TOTAL ANGLE STRAIN ENERGY = 12.8473
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 10 8 23 0 108.019 1.231 0.034 0.031 0.300
H11 N1 #1 N2 23 8 10 0 108.019 1.231 0.006 0.002 0.100
N2 N1 #1 H21 10 8 23 0 108.017 1.229 0.034 0.031 0.300
H21 N1 #1 N2 23 8 10 0 108.017 1.229 0.006 0.002 0.100
H11 N1 #1 H21 23 8 23 0 105.716 -0.282 0.006 -0.001 0.190
H21 N1 #1 H11 23 8 23 0 105.716 -0.282 0.006 -0.001 0.190
N1 N2 #2 C3 8 10 3 0 121.741 5.666 0.034 0.143 0.300
C3 N2 #2 N1 3 10 8 0 121.741 5.666 0.024 0.104 0.300
N1 N2 #2 H2 8 10 28 0 121.563 4.403 0.034 0.111 0.300
H2 N2 #2 N1 28 10 8 0 121.563 4.403 0.006 0.006 0.100
C3 N2 #2 H2 3 10 28 0 116.696 -3.581 0.024 -0.030 0.137
H2 N2 #2 C3 28 10 3 0 116.696 -3.581 0.006 -0.003 0.066
N2 C3 #3 N4 10 3 10 0 111.557 -3.366 0.024 -0.216 1.050
N4 C3 #3 N2 10 3 10 0 111.557 -3.366 0.006 -0.053 1.050
N2 C3 #3 S1 10 3 16 0 117.263 -5.887 0.024 -0.108 0.300
S1 C3 #3 N2 16 3 10 0 117.263 -5.887 -0.001 0.009 0.500
N4 C3 #3 S1 10 3 16 0 131.180 8.030 0.006 0.036 0.300
S1 C3 #3 N4 16 3 10 0 131.180 8.030 -0.001 -0.012 0.500
C3 N4 #4 C5 3 10 37 0 134.862 16.266 0.006 0.073 0.300
C5 N4 #4 C3 37 10 3 0 134.862 16.266 0.010 0.124 0.300
C3 N4 #4 H4 3 10 28 0 108.347 -11.930 0.006 -0.025 0.137
H4 N4 #4 C3 28 10 3 0 108.347 -11.930 0.003 -0.006 0.066
C5 N4 #4 H4 37 10 28 0 116.791 -1.436 0.010 -0.011 0.300
H4 N4 #4 C5 28 10 37 0 116.791 -1.436 0.003 -0.001 0.100
N4 C5 #5 C6 10 37 37 0 116.068 -1.850 0.010 -0.014 0.300
C6 C5 #5 N4 37 37 10 0 116.068 -1.850 0.030 -0.042 0.300
N4 C5 #5 C10 10 37 37 0 125.551 7.633 0.010 0.058 0.300
C10 C5 #5 N4 37 37 10 0 125.551 7.633 0.021 0.119 0.300
C6 C5 #5 C10 37 37 37 0 118.381 -1.596 0.030 0.050 -0.411
C10 C5 #5 C6 37 37 37 0 118.381 -1.596 0.021 0.034 -0.411
C5 C6 #6 C7 37 37 37 0 121.154 1.177 0.030 -0.037 -0.411
C7 C6 #6 C5 37 37 37 0 121.154 1.177 0.025 -0.030 -0.411
C5 C6 #6 H6 37 37 5 0 120.483 -0.088 0.030 -0.002 0.250
H6 C6 #6 C5 5 37 37 0 120.483 -0.088 0.004 0.000 0.279
C7 C6 #6 H6 37 37 5 0 118.364 -2.207 0.025 -0.034 0.250
H6 C6 #6 C7 5 37 37 0 118.364 -2.207 0.004 -0.006 0.279
C6 C7 #7 C8 37 37 37 0 119.608 -0.369 0.025 0.009 -0.411
C8 C7 #7 C6 37 37 37 0 119.608 -0.369 0.016 0.006 -0.411
C6 C7 #7 H7 37 37 5 0 119.818 -0.753 0.025 -0.012 0.250
H7 C7 #7 C6 5 37 37 0 119.818 -0.753 0.002 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 120.574 0.003 0.016 0.000 0.250
H7 C7 #7 C8 5 37 37 0 120.574 0.003 0.002 0.000 0.279
C7 C8 #8 C9 37 37 37 0 120.045 0.068 0.016 -0.001 -0.411
C9 C8 #8 C7 37 37 37 0 120.045 0.068 0.017 -0.001 -0.411
C7 C8 #8 CL1 37 37 12 0 119.949 1.454 0.016 0.017 0.300
CL1 C8 #8 C7 12 37 37 0 119.949 1.454 -0.002 -0.003 0.500
C9 C8 #8 CL1 37 37 12 0 120.005 1.510 0.017 0.019 0.300
CL1 C8 #8 C9 12 37 37 0 120.005 1.510 -0.002 -0.003 0.500
C8 C9 #9 C10 37 37 37 0 120.142 0.165 0.017 -0.003 -0.411
C10 C9 #9 C8 37 37 37 0 120.142 0.165 0.028 -0.005 -0.411
C8 C9 #9 H9 37 37 5 0 120.457 -0.114 0.017 -0.001 0.250
H9 C9 #9 C8 5 37 37 0 120.457 -0.114 0.003 0.000 0.279
C10 C9 #9 H9 37 37 5 0 119.400 -1.171 0.028 -0.020 0.250
H9 C9 #9 C10 5 37 37 0 119.400 -1.171 0.003 -0.002 0.279
C5 C10 #10 C9 37 37 37 0 120.670 0.693 0.021 -0.015 -0.411
C9 C10 #10 C5 37 37 37 0 120.670 0.693 0.028 -0.020 -0.411
C5 C10 #10 H10 37 37 5 0 122.393 1.822 0.021 0.024 0.250
H10 C10 #10 C5 5 37 37 0 122.393 1.822 -0.002 -0.003 0.279
C9 C10 #10 H10 37 37 5 0 116.937 -3.634 0.028 -0.063 0.250
H10 C10 #10 C9 5 37 37 0 116.937 -3.634 -0.002 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2315
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 H11 H21 #14 10 8 23 23 60.383 0.000 0.000
N2 N1 H21 H11 #13 10 8 23 23 -60.382 0.000 0.000
H11 N1 H21 N2 #2 23 8 23 10 59.184 0.000 0.000
N1 N2 C3 H2 #15 8 10 3 28 0.000 0.000 -0.020
N1 N2 H2 C3 #3 8 10 28 3 0.000 0.000 -0.020
C3 N2 H2 N1 #1 3 10 28 8 0.000 0.000 -0.020
N2 C3 N4 S1 #12 10 3 10 16 0.000 0.000 0.130
N2 C3 S1 N4 #4 10 3 16 10 0.000 0.000 0.130
N4 C3 S1 N2 #2 10 3 16 10 0.000 0.000 0.130
C3 N4 C5 H4 #16 3 10 37 28 0.000 0.000 -0.020
C3 N4 H4 C5 #5 3 10 28 37 0.000 0.000 -0.020
C5 N4 H4 C3 #3 37 10 28 3 0.000 0.000 -0.020
N4 C5 C6 C10 #10 10 37 37 37 0.000 0.000 0.035
N4 C5 C10 C6 #6 10 37 37 37 0.000 0.000 0.035
C6 C5 C10 N4 #4 37 37 37 10 0.000 0.000 0.035
C5 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 CL1 #11 37 37 37 12 0.000 0.000 0.035
C7 C8 CL1 C9 #9 37 37 12 37 0.000 0.000 0.035
C9 C8 CL1 C7 #7 37 37 12 37 0.000 0.000 0.035
C8 C9 C10 H9 #19 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015
C5 C10 C9 H10 #20 37 37 37 5 0.000 0.000 0.015
C5 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015
C9 C10 H10 C5 #5 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 N4 8 10 3 10 0 0.000 0.000 0.000 6.000 0.000
N1 N2 #2 C3 #3 S1 8 10 3 16 0 -180.000 0.000 0.000 6.000 0.000
N2 C3 #3 N4 #4 C5 10 3 10 37 0 -179.999 0.000 0.000 6.000 0.000
N2 C3 #3 N4 #4 H4 10 3 10 28 0 -0.001 1.291 0.000 3.495 1.291
C3 N2 #2 N1 #1 H11 3 10 8 23 0 -123.045 0.000 0.000 0.000 0.000
C3 N2 #2 N1 #1 H21 3 10 8 23 0 123.043 0.000 0.000 0.000 0.000
C3 N4 #4 C5 #5 C6 3 10 37 37 0 180.000 0.000 0.000 6.000 0.000
C3 N4 #4 C5 #5 C10 3 10 37 37 0 -0.002 0.000 0.000 6.000 0.000
N4 C3 #3 N2 #2 H2 10 3 10 28 0 179.999 0.000 0.000 3.495 1.291
N4 C5 #5 C6 #6 C7 10 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
N4 C5 #5 C6 #6 H6 10 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
N4 C5 #5 C10 #10 C9 10 37 37 37 0 180.000 0.000 0.000 7.000 0.000
N4 C5 #5 C10 #10 H10 10 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C5 N4 #4 C3 #3 S1 37 10 3 16 0 0.000 0.000 0.000 6.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C5 C10 #10 C9 #9 H9 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C6 C5 #5 N4 #4 H4 37 37 10 28 0 0.002 0.000 0.000 6.000 0.000
C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C5 #5 C10 #10 H10 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 CL1 37 37 37 12 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C10 C5 #5 N4 #4 H4 37 37 10 28 0 180.000 0.000 0.000 6.000 0.000
C10 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 CL1 37 37 37 12 0 179.997 0.000 0.000 7.000 0.000
CL1 C8 #8 C7 #7 H7 12 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
CL1 C8 #8 C9 #9 H9 12 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C3 #3 N2 #2 H2 16 3 10 28 0 0.000 0.000 0.000 6.000 0.000
S1 C3 #3 N4 #4 H4 16 3 10 28 0 179.998 0.000 0.000 6.000 0.000
H11 N1 #1 N2 #2 H2 23 8 10 28 0 56.955 0.000 0.000 0.000 0.000
H21 N1 #1 N2 #2 H2 23 8 10 28 0 -56.956 0.000 0.000 0.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.2910
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
8.528 23.474 44.300 -20.826 -16.237 1.291
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 N1 #1 2.642 4.167 6.120 -1.952 36.889 3.962 0.072
C5 #5 N1 #1 3.982 -0.067 0.105 -0.172 -7.024 4.115 0.069
C5 #5 N2 #2 3.679 -0.027 0.229 -0.256 -3.290 4.055 0.068
C6 #6 N1 #1 4.488 -0.056 0.022 -0.078 8.002 4.115 0.069
C6 #6 N2 #2 4.592 -0.047 0.013 -0.060 4.518 4.055 0.068
C6 #6 C3 #3 3.735 -0.032 0.212 -0.244 -4.935 4.095 0.067
C7 #7 N4 #4 3.685 -0.029 0.224 -0.253 5.471 4.055 0.068
C8 #8 N4 #4 4.213 -0.064 0.041 -0.106 -7.541 4.055 0.068
C8 #8 C5 #5 2.812 3.734 5.517 -1.783 1.802 4.193 0.068
C9 #9 C3 #3 4.583 -0.049 0.015 -0.064 -5.376 4.095 0.067
C9 #9 N4 #4 3.753 -0.045 0.180 -0.225 5.374 4.055 0.068
C9 #9 C6 #6 2.777 4.207 6.135 -1.927 1.982 4.193 0.068
C10 #10 N2 #2 4.522 -0.050 0.016 -0.066 4.587 4.055 0.068
C10 #10 C3 #3 3.190 0.611 1.288 -0.676 -5.765 4.095 0.067
C10 #10 C7 #7 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
CL1 #11 C5 #5 4.531 -0.109 0.043 -0.151 -1.501 4.142 0.136
CL1 #11 C6 #6 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136
CL1 #11 C10 #10 4.003 -0.131 0.210 -0.341 1.631 4.142 0.136
S1 #12 N1 #1 3.947 -0.023 0.486 -0.509 17.261 4.401 0.125
S1 #12 C5 #5 3.471 1.180 2.476 -1.296 -3.145 4.459 0.128
S1 #12 C6 #6 4.843 -0.105 0.044 -0.149 3.868 4.459 0.128
S1 #12 C9 #9 4.752 -0.112 0.056 -0.168 3.942 4.459 0.128
S1 #12 C10 #10 3.418 1.480 2.912 -1.432 5.458 4.459 0.128
H11 #13 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033
H21 #14 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033
H2 #15 S1 #12 2.675 -0.016 0.081 -0.097 -12.851 2.912 0.028
H2 #15 H11 #13 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022
H2 #15 H21 #14 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022
H4 #16 N1 #1 1.999 0.252 0.465 -0.213 -43.717 2.657 0.017
H4 #16 N2 #2 2.232 0.020 0.114 -0.094 -17.002 2.602 0.017
H4 #16 C6 #6 2.506 0.617 1.071 -0.454 -5.408 3.403 0.031
H4 #16 C10 #10 3.366 -0.031 0.036 -0.067 -4.047 3.403 0.031
H4 #16 H11 #13 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022
H4 #16 H21 #14 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022
H6 #17 N4 #4 2.594 0.673 1.136 -0.463 -7.730 3.563 0.030
H6 #17 C8 #8 3.385 -0.002 0.101 -0.103 1.925 3.793 0.025
H6 #17 C9 #9 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025
H6 #17 C10 #10 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H6 #17 H4 #16 2.264 0.098 0.263 -0.165 7.963 2.792 0.021
H7 #18 C5 #5 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025
H7 #18 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H7 #18 C10 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #18 CL1 #11 2.855 0.581 1.157 -0.577 -2.276 3.713 0.053
H7 #18 H6 #17 2.456 0.068 0.216 -0.149 2.237 2.970 0.022
H9 #19 C5 #5 3.408 -0.005 0.093 -0.099 1.264 3.793 0.025
H9 #19 C6 #6 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025
H9 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #19 CL1 #11 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053
H10 #20 C3 #3 3.013 0.081 0.266 -0.185 8.131 3.633 0.027
H10 #20 N4 #4 2.801 0.236 0.520 -0.283 -7.168 3.563 0.030
H10 #20 C6 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #20 C7 #7 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #20 C8 #8 3.378 -0.001 0.104 -0.105 1.929 3.793 0.025
H10 #20 S1 #12 2.711 2.744 3.940 -1.196 -6.856 4.159 0.038
H10 #20 H9 #19 2.426 0.088 0.248 -0.161 2.264 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COTPEG
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 7
O5 #5 6 C1 #6 41 C2 #7 3 C3 #8 1
C4 #9 1 C5 #10 3 H5 #11 24 H31 #12 5
H32 #13 5 H41 #14 5 H42 #15 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM O3 #3 O=CR O4 #4 O=CO
O5 #5 OC=O C1 #6 CO2M C2 #7 C=OR C3 #8 CR
C4 #9 CR C5 #10 COO H5 #11 HOCO H31 #12 HC
H32 #13 HC H41 #14 HC H42 #15 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.570
O5 #5 -0.650 C1 #6 0.947 C2 #7 0.362 C3 #8 0.061
C4 #9 0.061 C5 #10 0.659 H5 #11 0.500 H31 #12 0.000
H32 #13 0.000 H41 #14 0.000 H42 #15 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 H5 #11 0.000 H31 #12 0.000
H32 #13 0.000 H41 #14 0.000 H42 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.95150
Bond Stretching 1.24254
Angle Bending 4.40454
Out-of-Plane Bending 0.00000
Stretch-Bend 0.50546
Bond Torsion
Rotatable Bonds -0.94257
Ring Bonds 0.00000
Total Torsion -0.94257
Nonbonded
vdW Repulsion 16.41081
vdW Attraction -9.77177
Net vdW 6.63904
Electrostatic 32.10248
RMS gradient = 1.29E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #6 32 41 0 1.270 1.261 0.009 0.060 9.756
O2 #2 C1 #6 32 41 0 1.273 1.261 0.012 0.096 9.756
O3 #3 C2 #7 7 3 0 1.232 1.222 0.010 0.098 12.950
O4 #4 C5 #10 7 3 0 1.219 1.222 -0.003 0.010 12.950
O5 #5 C5 #10 6 3 0 1.350 1.355 -0.005 0.009 5.801
O5 #5 H5 #11 6 24 0 0.979 0.981 -0.002 0.002 7.403
C1 #6 C2 #7 41 3 0 1.535 1.482 0.053 0.768 4.286
C2 #7 C3 #8 3 1 0 1.511 1.492 0.019 0.102 4.190
C3 #8 C4 #9 1 1 0 1.523 1.508 0.015 0.064 4.258
C3 #8 H31 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #8 H32 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #9 C5 #10 1 3 0 1.500 1.492 0.008 0.020 4.190
C4 #9 H41 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #9 H42 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.2425
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C5 O5 #5 H5 3 6 24 0 103.022 111.948 -8.926 1.082 0.583
O1 C1 #6 O2 32 41 32 0 126.793 130.600 -3.807 0.385 1.181
O1 C1 #6 C2 32 41 3 0 118.217 114.810 3.407 0.301 1.210
O2 C1 #6 C2 32 41 3 0 114.990 114.810 0.180 0.001 1.210
O3 C2 #7 C1 7 3 41 0 118.320 112.087 6.233 1.044 1.281
O3 C2 #7 C3 7 3 1 0 123.629 124.410 -0.781 0.013 0.938
C1 C2 #7 C3 41 3 1 0 118.051 116.681 1.370 0.037 0.897
C2 C3 #8 C4 3 1 1 0 111.058 107.517 3.541 0.208 0.777
C2 C3 #8 H31 3 1 5 0 108.559 108.385 0.174 0.000 0.650
C2 C3 #8 H32 3 1 5 0 108.557 108.385 0.172 0.000 0.650
C4 C3 #8 H31 1 1 5 0 110.076 110.549 -0.473 0.003 0.636
C4 C3 #8 H32 1 1 5 0 110.078 110.549 -0.471 0.003 0.636
H31 C3 #8 H32 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
C3 C4 #9 C5 1 1 3 0 111.778 107.517 4.261 0.300 0.777
C3 C4 #9 H41 1 1 5 0 110.007 110.549 -0.542 0.004 0.636
C3 C4 #9 H42 1 1 5 0 110.007 110.549 -0.542 0.004 0.636
C5 C4 #9 H41 3 1 5 0 108.191 108.385 -0.194 0.001 0.650
C5 C4 #9 H42 3 1 5 0 108.192 108.385 -0.193 0.001 0.650
H41 C4 #9 H42 5 1 5 0 108.583 108.836 -0.253 0.001 0.516
O4 C5 #10 O5 7 3 6 0 119.671 124.425 -4.754 0.591 1.155
O4 C5 #10 C4 7 3 1 0 128.342 124.410 3.932 0.309 0.938
O5 C5 #10 C4 6 3 1 0 111.987 109.716 2.271 0.116 1.043
TOTAL ANGLE STRAIN ENERGY = 4.4045
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C5 O5 #5 H5 3 6 24 0 103.022 -8.926 -0.005 0.023 0.215
H5 O5 #5 C5 24 6 3 0 103.022 -8.926 -0.002 0.003 0.064
O1 C1 #6 O2 32 41 32 0 126.793 -3.807 0.009 -0.058 0.652
O2 C1 #6 O1 32 41 32 0 126.793 -3.807 0.012 -0.074 0.652
O1 C1 #6 C2 32 41 3 0 118.217 3.407 0.009 0.024 0.300
C2 C1 #6 O1 3 41 32 0 118.217 3.407 0.053 0.135 0.300
O2 C1 #6 C2 32 41 3 0 114.990 0.180 0.012 0.002 0.300
C2 C1 #6 O2 3 41 32 0 114.990 0.180 0.053 0.007 0.300
O3 C2 #7 C1 7 3 41 0 118.320 6.233 0.010 0.049 0.300
C1 C2 #7 O3 41 3 7 0 118.320 6.233 0.053 0.247 0.300
O3 C2 #7 C3 7 3 1 0 123.629 -0.781 0.010 -0.017 0.856
C3 C2 #7 O3 1 3 7 0 123.629 -0.781 0.019 -0.006 0.154
C1 C2 #7 C3 41 3 1 0 118.051 1.370 0.053 0.054 0.300
C3 C2 #7 C1 1 3 41 0 118.051 1.370 0.019 0.019 0.300
C2 C3 #8 C4 3 1 1 0 111.058 3.541 0.019 0.015 0.092
C4 C3 #8 C2 1 1 3 0 111.058 3.541 0.015 0.028 0.211
C2 C3 #8 H31 3 1 5 0 108.559 0.174 0.019 0.001 0.157
H31 C3 #8 C2 5 1 3 0 108.559 0.174 0.003 0.000 0.115
C2 C3 #8 H32 3 1 5 0 108.557 0.172 0.019 0.001 0.157
H32 C3 #8 C2 5 1 3 0 108.557 0.172 0.003 0.000 0.115
C4 C3 #8 H31 1 1 5 0 110.076 -0.473 0.015 -0.004 0.227
H31 C3 #8 C4 5 1 1 0 110.076 -0.473 0.003 0.000 0.070
C4 C3 #8 H32 1 1 5 0 110.078 -0.471 0.015 -0.004 0.227
H32 C3 #8 C4 5 1 1 0 110.078 -0.471 0.003 0.000 0.070
H31 C3 #8 H32 5 1 5 0 108.449 -0.387 0.003 0.000 0.115
H32 C3 #8 H31 5 1 5 0 108.449 -0.387 0.003 0.000 0.115
C3 C4 #9 C5 1 1 3 0 111.778 4.261 0.015 0.033 0.211
C5 C4 #9 C3 3 1 1 0 111.778 4.261 0.008 0.008 0.092
C3 C4 #9 H41 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227
H41 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070
C3 C4 #9 H42 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227
H42 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070
C5 C4 #9 H41 3 1 5 0 108.191 -0.194 0.008 -0.001 0.157
H41 C4 #9 C5 5 1 3 0 108.191 -0.194 0.003 0.000 0.115
C5 C4 #9 H42 3 1 5 0 108.192 -0.193 0.008 -0.001 0.157
H42 C4 #9 C5 5 1 3 0 108.192 -0.193 0.003 0.000 0.115
H41 C4 #9 H42 5 1 5 0 108.583 -0.253 0.003 0.000 0.115
H42 C4 #9 H41 5 1 5 0 108.583 -0.253 0.003 0.000 0.115
O4 C5 #10 O5 7 3 6 0 119.671 -4.754 -0.003 0.023 0.578
O5 C5 #10 O4 6 3 7 0 119.671 -4.754 -0.005 0.028 0.494
O4 C5 #10 C4 7 3 1 0 128.342 3.932 -0.003 -0.028 0.856
C4 C5 #10 O4 1 3 7 0 128.342 3.932 0.008 0.013 0.154
O5 C5 #10 C4 6 3 1 0 111.987 2.271 -0.005 -0.020 0.732
C4 C5 #10 O5 1 3 6 0 111.987 2.271 0.008 0.016 0.338
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5055
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #7 32 41 32 3 0.000 0.000 0.180
O1 C1 C2 O2 #2 32 41 3 32 0.000 0.000 0.180
O2 C1 C2 O1 #1 32 41 3 32 0.000 0.000 0.180
O3 C2 C1 C3 #8 7 3 41 1 0.000 0.000 0.134
O3 C2 C3 C1 #6 7 3 1 41 0.000 0.000 0.134
C1 C2 C3 O3 #3 41 3 1 7 0.000 0.000 0.134
O4 C5 O5 C4 #9 7 3 6 1 0.000 0.000 0.141
O4 C5 C4 O5 #5 7 3 1 6 0.000 0.000 0.141
O5 C5 C4 O4 #4 6 3 1 7 0.000 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #6 C2 #7 O3 32 41 3 7 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #6 C2 #7 C3 32 41 3 1 0 -180.000 0.000 0.000 1.800 0.000
O2 C1 #6 C2 #7 O3 32 41 3 7 0 180.000 0.000 0.000 1.800 0.000
O2 C1 #6 C2 #7 C3 32 41 3 1 0 0.000 0.000 0.000 1.800 0.000
O3 C2 #7 C3 #8 C4 7 3 1 1 0 0.000 1.150 0.825 0.139 0.325
O3 C2 #7 C3 #8 H31 7 3 1 5 0 121.150 -0.564 0.659 -1.407 0.308
O3 C2 #7 C3 #8 H32 7 3 1 5 0 -121.151 -0.564 0.659 -1.407 0.308
O4 C5 #10 O5 #5 H5 7 3 6 24 0 0.001 1.604 1.662 6.152 -0.058
O4 C5 #10 C4 #9 C3 7 3 1 1 0 0.000 1.150 0.825 0.139 0.325
O4 C5 #10 C4 #9 H41 7 3 1 5 0 -121.272 -0.562 0.659 -1.407 0.308
O4 C5 #10 C4 #9 H42 7 3 1 5 0 121.271 -0.562 0.659 -1.407 0.308
O5 C5 #10 C4 #9 C3 6 3 1 1 0 -180.000 0.000 -0.117 -0.333 0.202
O5 C5 #10 C4 #9 H41 6 3 1 5 0 58.729 -0.455 0.000 -0.624 0.330
O5 C5 #10 C4 #9 H42 6 3 1 5 0 -58.728 -0.455 0.000 -0.624 0.330
C1 C2 #7 C3 #8 C4 41 3 1 1 0 -180.000 0.000 0.000 0.400 0.300
C1 C2 #7 C3 #8 H31 41 3 1 5 0 -58.850 0.293 0.000 0.400 0.300
C1 C2 #7 C3 #8 H32 41 3 1 5 0 58.849 0.293 0.000 0.400 0.300
C2 C3 #8 C4 #9 C5 3 1 1 3 0 -180.000 0.000 0.443 0.000 -1.140
C2 C3 #8 C4 #9 H41 3 1 1 5 0 -59.785 -0.149 -0.256 0.058 0.000
C2 C3 #8 C4 #9 H42 3 1 1 5 0 59.785 -0.149 -0.256 0.058 0.000
C4 C5 #10 O5 #5 H5 1 3 6 24 0 180.000 0.000 -1.166 5.078 -0.545
C5 C4 #9 C3 #8 H31 3 1 1 5 0 59.746 -0.149 -0.256 0.058 0.000
C5 C4 #9 C3 #8 H32 3 1 1 5 0 -59.747 -0.149 -0.256 0.058 0.000
H31 C3 #8 C4 #9 H41 5 1 1 5 0 179.960 0.000 0.284 -1.386 0.314
H31 C3 #8 C4 #9 H42 5 1 1 5 0 -60.469 -0.837 0.284 -1.386 0.314
H32 C3 #8 C4 #9 H41 5 1 1 5 0 60.467 -0.837 0.284 -1.386 0.314
H32 C3 #8 C4 #9 H42 5 1 1 5 0 -179.962 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.9426
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
37.799 6.639 16.411 -9.772 32.102 -0.943
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 2.720 0.915 1.780 -0.866 46.124 3.559 0.076
O3 #3 O2 #2 3.474 -0.074 0.103 -0.177 36.253 3.559 0.076
C2 #7 O4 #4 4.354 -0.041 0.010 -0.051 -15.558 3.776 0.066
C3 #8 O1 #1 3.757 -0.069 0.079 -0.147 -3.592 3.795 0.069
C3 #8 O2 #2 2.789 1.395 2.408 -1.014 -4.817 3.795 0.069
C3 #8 O4 #4 2.858 0.824 1.593 -0.769 -2.978 3.747 0.067
C3 #8 O5 #5 3.704 -0.067 0.085 -0.153 -2.631 3.771 0.068
C4 #9 O2 #2 4.294 -0.048 0.014 -0.061 -4.197 3.795 0.069
C4 #9 O3 #3 2.769 1.254 2.196 -0.943 -3.072 3.747 0.067
C4 #9 C1 #6 3.928 -0.068 0.075 -0.143 3.617 3.961 0.068
C5 #10 O3 #3 4.261 -0.046 0.014 -0.059 -28.937 3.776 0.066
C5 #10 C2 #7 3.838 -0.064 0.109 -0.173 15.280 3.984 0.068
H5 #11 O4 #4 2.177 -0.001 0.080 -0.081 -31.877 2.443 0.019
H5 #11 C4 #9 3.170 -0.032 0.050 -0.082 2.359 3.276 0.033
H31 #12 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034
H31 #12 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H31 #12 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036
H31 #12 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027
H31 #12 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027
H32 #13 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034
H32 #13 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H32 #13 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036
H32 #13 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027
H32 #13 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027
H41 #14 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036
H41 #14 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036
H41 #14 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035
H41 #14 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H41 #14 H31 #12 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H41 #14 H32 #13 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H42 #15 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036
H42 #15 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036
H42 #15 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035
H42 #15 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H42 #15 H31 #12 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H42 #15 H32 #13 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COTRIM
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O11 #1 32 O21 #2 32 N11 #3 69 N21 #4 67
N31 #5 9 C21 #6 37 C31 #7 37 C41 #8 37
C51 #9 37 C61 #10 37 C71 #11 37 C81 #12 37
C91 #13 37 C101 #14 37 C111 #15 37 C121 #16 37
H21 #17 5 H31 #18 5 H51 #19 5 H61 #20 5
H81 #21 5 H91 #22 5 H101 #23 5 H111 #24 5
H121 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O11 #1 OXN O21 #2 OXN N11 #3 NPOX N21 #4 N2OX
N31 #5 N=N C21 #6 CB C31 #7 CB C41 #8 CB
C51 #9 CB C61 #10 CB C71 #11 CB C81 #12 CB
C91 #13 CB C101 #14 CB C111 #15 CB C121 #16 CB
H21 #17 HC H31 #18 HC H51 #19 HC H61 #20 HC
H81 #21 HC H91 #22 HC H101 #23 HC H111 #24 HC
H121 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O11 #1 -0.750 O21 #2 -0.633 N11 #3 0.571 N21 #4 0.868
N31 #5 -0.386 C21 #6 -0.060 C31 #7 -0.150 C41 #8 -0.028
C51 #9 -0.150 C61 #10 -0.060 C71 #11 0.179 C81 #12 -0.150
C91 #13 -0.150 C101 #14 -0.150 C111 #15 -0.150 C121 #16 -0.150
H21 #17 0.150 H31 #18 0.150 H51 #19 0.150 H61 #20 0.150
H81 #21 0.150 H91 #22 0.150 H101 #23 0.150 H111 #24 0.150
H121 #25 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O11 #1 0.000 O21 #2 0.000 N11 #3 0.000 N21 #4 0.000
N31 #5 0.000 C21 #6 0.000 C31 #7 0.000 C41 #8 0.000
C51 #9 0.000 C61 #10 0.000 C71 #11 0.000 C81 #12 0.000
C91 #13 0.000 C101 #14 0.000 C111 #15 0.000 C121 #16 0.000
H21 #17 0.000 H31 #18 0.000 H51 #19 0.000 H61 #20 0.000
H81 #21 0.000 H91 #22 0.000 H101 #23 0.000 H111 #24 0.000
H121 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.34354
Bond Stretching 3.69826
Angle Bending 4.07566
Out-of-Plane Bending 0.01820
Stretch-Bend 0.01868
Bond Torsion
Rotatable Bonds 3.59710
Ring Bonds 0.05324
Total Torsion 3.65033
Nonbonded
vdW Repulsion 63.20487
vdW Attraction -28.13071
Net vdW 35.07416
Electrostatic -0.19175
RMS gradient = 3.13E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O11 #1 N11 #3 32 69 0 1.266 1.261 0.005 0.012 6.098
O21 #2 N21 #4 32 67 0 1.278 1.269 0.009 0.047 7.926
N11 #3 C21 #6 69 37 0 1.384 1.352 0.032 0.367 5.396
N11 #3 C61 #10 69 37 0 1.385 1.352 0.033 0.398 5.396
N21 #4 N31 #5 67 9 0 1.274 1.258 0.016 0.128 6.752
N21 #4 C41 #8 67 37 1 1.475 1.430 0.045 0.617 4.725
N31 #5 C71 #11 9 37 1 1.403 1.393 0.010 0.043 5.529
C21 #6 C31 #7 37 37 0 1.396 1.374 0.022 0.183 5.573
C21 #6 H21 #17 37 5 0 1.080 1.084 -0.004 0.008 5.306
C31 #7 C41 #8 37 37 0 1.400 1.374 0.026 0.249 5.573
C31 #7 H31 #18 37 5 0 1.089 1.084 0.005 0.008 5.306
C41 #8 C51 #9 37 37 0 1.399 1.374 0.025 0.248 5.573
C51 #9 C61 #10 37 37 0 1.396 1.374 0.022 0.193 5.573
C51 #9 H51 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C61 #10 H61 #20 37 5 0 1.080 1.084 -0.004 0.007 5.306
C71 #11 C81 #12 37 37 0 1.399 1.374 0.025 0.237 5.573
C71 #11 C121 #16 37 37 0 1.399 1.374 0.025 0.237 5.573
C81 #12 C91 #13 37 37 0 1.396 1.374 0.022 0.194 5.573
C81 #12 H81 #21 37 5 0 1.087 1.084 0.003 0.002 5.306
C91 #13 C101 #14 37 37 0 1.394 1.374 0.020 0.155 5.573
C91 #13 H91 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C101 #14 C111 #15 37 37 0 1.394 1.374 0.020 0.155 5.573
C101 #14 H101 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C111 #15 C121 #16 37 37 0 1.396 1.374 0.022 0.192 5.573
C111 #15 H111 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C121 #16 H121 #25 37 5 0 1.087 1.084 0.003 0.002 5.306
TOTAL BOND STRAIN ENERGY = 3.6983
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O11 N11 #3 C21 32 69 37 0 120.913 121.777 -0.864 0.018 1.123
O11 N11 #3 C61 32 69 37 0 120.742 121.777 -1.035 0.027 1.123
C21 N11 #3 C61 37 69 37 0 118.345 116.447 1.898 0.095 1.223
O21 N21 #4 N31 32 67 9 0 125.535 125.531 0.004 0.000 1.325
O21 N21 #4 C41 32 67 37 1 118.535 120.019 -1.484 0.061 1.240
N31 N21 #4 C41 9 67 37 1 115.930 115.979 -0.049 0.000 1.186
N21 N31 #5 C71 67 9 37 1 117.717 111.871 5.846 0.931 1.296
N11 C21 #6 C31 69 37 37 0 121.549 116.778 4.771 0.421 0.872
N11 C21 #6 H21 69 37 5 0 113.428 111.638 1.790 0.055 0.794
C31 C21 #6 H21 37 37 5 0 125.023 120.571 4.452 0.237 0.563
C21 C31 #7 C41 37 37 37 0 119.591 119.977 -0.386 0.002 0.669
C21 C31 #7 H31 37 37 5 0 119.222 120.571 -1.349 0.023 0.563
C41 C31 #7 H31 37 37 5 0 121.187 120.571 0.616 0.005 0.563
N21 C41 #8 C31 67 37 37 1 119.284 114.980 4.304 0.419 1.064
N21 C41 #8 C51 67 37 37 1 121.284 114.980 6.304 0.886 1.064
C31 C41 #8 C51 37 37 37 0 119.432 119.977 -0.545 0.004 0.669
C41 C51 #9 C61 37 37 37 0 119.359 119.977 -0.618 0.006 0.669
C41 C51 #9 H51 37 37 5 0 121.885 120.571 1.314 0.021 0.563
C61 C51 #9 H51 37 37 5 0 118.757 120.571 -1.814 0.041 0.563
N11 C61 #10 C51 69 37 37 0 121.725 116.778 4.947 0.452 0.872
N11 C61 #10 H61 69 37 5 0 113.256 111.638 1.618 0.045 0.794
C51 C61 #10 H61 37 37 5 0 125.019 120.571 4.448 0.237 0.563
N31 C71 #11 C81 9 37 37 1 120.368 121.003 -0.635 0.009 0.974
N31 C71 #11 C121 9 37 37 1 120.371 121.003 -0.632 0.009 0.974
C81 C71 #11 C121 37 37 37 0 119.182 119.977 -0.795 0.009 0.669
C71 C81 #12 C91 37 37 37 0 120.435 119.977 0.458 0.003 0.669
C71 C81 #12 H81 37 37 5 0 120.039 120.571 -0.532 0.004 0.563
C91 C81 #12 H81 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
C81 C91 #13 C101 37 37 37 0 119.967 119.977 -0.010 0.000 0.669
C81 C91 #13 H91 37 37 5 0 119.999 120.571 -0.572 0.004 0.563
C101 C91 #13 H91 37 37 5 0 120.034 120.571 -0.537 0.004 0.563
C91 C101 #14 C111 37 37 37 0 119.999 119.977 0.022 0.000 0.669
C91 C101 #14 H101 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C111 C101 #14 H101 37 37 5 0 120.001 120.571 -0.570 0.004 0.563
C101 C111 #15 C121 37 37 37 0 119.967 119.977 -0.010 0.000 0.669
C101 C111 #15 H111 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C121 C111 #15 H111 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C71 C121 #16 C111 37 37 37 0 120.438 119.977 0.461 0.003 0.669
C71 C121 #16 H121 37 37 5 0 120.034 120.571 -0.537 0.004 0.563
C111 C121 #16 H121 37 37 5 0 119.528 120.571 -1.043 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 4.0757
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O11 N11 #3 C21 32 69 37 0 120.913 -0.864 0.005 -0.011 1.018
C21 N11 #3 O11 37 69 32 0 120.913 -0.864 0.032 -0.029 0.418
O11 N11 #3 C61 32 69 37 0 120.742 -1.035 0.005 -0.014 1.018
C61 N11 #3 O11 37 69 32 0 120.742 -1.035 0.033 -0.036 0.418
C21 N11 #3 C61 37 69 37 0 118.345 1.898 0.032 -0.026 -0.169
C61 N11 #3 C21 37 69 37 0 118.345 1.898 0.033 -0.027 -0.169
O21 N21 #4 N31 32 67 9 0 125.535 0.004 0.009 0.000 0.300
N31 N21 #4 O21 9 67 32 0 125.535 0.004 0.016 0.000 0.300
O21 N21 #4 C41 32 67 37 2 118.535 -1.484 0.009 -0.010 0.300
C41 N21 #4 O21 37 67 32 2 118.535 -1.484 0.045 -0.050 0.300
N31 N21 #4 C41 9 67 37 2 115.930 -0.049 0.016 -0.001 0.300
C41 N21 #4 N31 37 67 9 2 115.930 -0.049 0.045 -0.002 0.300
N21 N31 #5 C71 67 9 37 1 117.717 5.846 0.016 0.073 0.300
C71 N31 #5 N21 37 9 67 1 117.717 5.846 0.010 0.046 0.300
N11 C21 #6 C31 69 37 37 0 121.549 4.771 0.032 -0.211 -0.555
C31 C21 #6 N11 37 37 69 0 121.549 4.771 0.022 -0.064 -0.244
N11 C21 #6 H21 69 37 5 0 113.428 1.790 0.032 0.056 0.391
H21 C21 #6 N11 5 37 69 0 113.428 1.790 -0.004 -0.006 0.273
C31 C21 #6 H21 37 37 5 0 125.023 4.452 0.022 0.061 0.250
H21 C21 #6 C31 5 37 37 0 125.023 4.452 -0.004 -0.014 0.279
C21 C31 #7 C41 37 37 37 0 119.591 -0.386 0.022 0.009 -0.411
C41 C31 #7 C21 37 37 37 0 119.591 -0.386 0.026 0.010 -0.411
C21 C31 #7 H31 37 37 5 0 119.222 -1.349 0.022 -0.019 0.250
H31 C31 #7 C21 5 37 37 0 119.222 -1.349 0.005 -0.004 0.279
C41 C31 #7 H31 37 37 5 0 121.187 0.616 0.026 0.010 0.250
H31 C31 #7 C41 5 37 37 0 121.187 0.616 0.005 0.002 0.279
N21 C41 #8 C31 67 37 37 2 119.284 4.304 0.045 0.144 0.300
C31 C41 #8 N21 37 37 67 2 119.284 4.304 0.026 0.083 0.300
N21 C41 #8 C51 67 37 37 2 121.284 6.304 0.045 0.212 0.300
C51 C41 #8 N21 37 37 67 2 121.284 6.304 0.025 0.121 0.300
C31 C41 #8 C51 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411
C51 C41 #8 C31 37 37 37 0 119.432 -0.545 0.025 0.014 -0.411
C41 C51 #9 C61 37 37 37 0 119.359 -0.618 0.025 0.016 -0.411
C61 C51 #9 C41 37 37 37 0 119.359 -0.618 0.022 0.014 -0.411
C41 C51 #9 H51 37 37 5 0 121.885 1.314 0.025 0.021 0.250
H51 C51 #9 C41 5 37 37 0 121.885 1.314 0.003 0.003 0.279
C61 C51 #9 H51 37 37 5 0 118.757 -1.814 0.022 -0.026 0.250
H51 C51 #9 C61 5 37 37 0 118.757 -1.814 0.003 -0.004 0.279
N11 C61 #10 C51 69 37 37 0 121.725 4.947 0.033 -0.228 -0.555
C51 C61 #10 N11 37 37 69 0 121.725 4.947 0.022 -0.068 -0.244
N11 C61 #10 H61 69 37 5 0 113.256 1.618 0.033 0.053 0.391
H61 C61 #10 N11 5 37 69 0 113.256 1.618 -0.004 -0.005 0.273
C51 C61 #10 H61 37 37 5 0 125.019 4.448 0.022 0.063 0.250
H61 C61 #10 C51 5 37 37 0 125.019 4.448 -0.004 -0.013 0.279
N31 C71 #11 C81 9 37 37 1 120.368 -0.635 0.010 -0.005 0.300
C81 C71 #11 N31 37 37 9 1 120.368 -0.635 0.025 -0.012 0.300
N31 C71 #11 C121 9 37 37 1 120.371 -0.632 0.010 -0.005 0.300
C121 C71 #11 N31 37 37 9 1 120.371 -0.632 0.025 -0.012 0.300
C81 C71 #11 C121 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411
C121 C71 #11 C81 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411
C71 C81 #12 C91 37 37 37 0 120.435 0.458 0.025 -0.012 -0.411
C91 C81 #12 C71 37 37 37 0 120.435 0.458 0.022 -0.011 -0.411
C71 C81 #12 H81 37 37 5 0 120.039 -0.532 0.025 -0.008 0.250
H81 C81 #12 C71 5 37 37 0 120.039 -0.532 0.003 -0.001 0.279
C91 C81 #12 H81 37 37 5 0 119.525 -1.046 0.022 -0.015 0.250
H81 C81 #12 C91 5 37 37 0 119.525 -1.046 0.003 -0.002 0.279
C81 C91 #13 C101 37 37 37 0 119.967 -0.010 0.022 0.000 -0.411
C101 C91 #13 C81 37 37 37 0 119.967 -0.010 0.020 0.000 -0.411
C81 C91 #13 H91 37 37 5 0 119.999 -0.572 0.022 -0.008 0.250
H91 C91 #13 C81 5 37 37 0 119.999 -0.572 0.003 -0.001 0.279
C101 C91 #13 H91 37 37 5 0 120.034 -0.537 0.020 -0.007 0.250
H91 C91 #13 C101 5 37 37 0 120.034 -0.537 0.003 -0.001 0.279
C91 C101 #14 C111 37 37 37 0 119.999 0.022 0.020 0.000 -0.411
C111 C101 #14 C91 37 37 37 0 119.999 0.022 0.020 0.000 -0.411
C91 C101 #14 H101 37 37 5 0 120.000 -0.571 0.020 -0.007 0.250
H101 C101 #14 C91 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279
C111 C101 #14 H101 37 37 5 0 120.001 -0.570 0.020 -0.007 0.250
H101 C101 #14 C111 5 37 37 0 120.001 -0.570 0.003 -0.001 0.279
C101 C111 #15 C121 37 37 37 0 119.967 -0.010 0.020 0.000 -0.411
C121 C111 #15 C101 37 37 37 0 119.967 -0.010 0.022 0.000 -0.411
C101 C111 #15 H111 37 37 5 0 120.032 -0.539 0.020 -0.007 0.250
H111 C111 #15 C101 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279
C121 C111 #15 H111 37 37 5 0 120.000 -0.571 0.022 -0.008 0.250
H111 C111 #15 C121 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279
C71 C121 #16 C111 37 37 37 0 120.438 0.461 0.025 -0.012 -0.411
C111 C121 #16 C71 37 37 37 0 120.438 0.461 0.022 -0.011 -0.411
C71 C121 #16 H121 37 37 5 0 120.034 -0.537 0.025 -0.008 0.250
H121 C121 #16 C71 5 37 37 0 120.034 -0.537 0.003 -0.001 0.279
C111 C121 #16 H121 37 37 5 0 119.528 -1.043 0.022 -0.015 0.250
H121 C121 #16 C111 5 37 37 0 119.528 -1.043 0.003 -0.002 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0187
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O11 N11 C21 C61 #10 32 69 37 37 0.000 0.000 0.067
O11 N11 C61 C21 #6 32 69 37 37 0.000 0.000 0.067
C21 N11 C61 O11 #1 37 69 37 32 0.000 0.000 0.067
O21 N21 N31 C41 #8 32 67 9 37 0.000 0.000 0.070
O21 N21 C41 N31 #5 32 67 37 9 0.000 0.000 0.070
N31 N21 C41 O21 #2 9 67 37 32 0.000 0.000 0.070
N11 C21 C31 H21 #17 69 37 37 5 0.000 0.000 0.016
N11 C21 H21 C31 #7 69 37 5 37 0.000 0.000 0.016
C31 C21 H21 N11 #3 37 37 5 69 0.000 0.000 0.016
C21 C31 C41 H31 #18 37 37 37 5 0.000 0.000 0.015
C21 C31 H31 C41 #8 37 37 5 37 0.000 0.000 0.015
C41 C31 H31 C21 #6 37 37 5 37 0.000 0.000 0.015
N21 C41 C31 C51 #9 67 37 37 37 0.000 0.000 0.035
N21 C41 C51 C31 #7 67 37 37 37 0.000 0.000 0.035
C31 C41 C51 N21 #4 37 37 37 67 0.000 0.000 0.035
C41 C51 C61 H51 #19 37 37 37 5 0.000 0.000 0.015
C41 C51 H51 C61 #10 37 37 5 37 0.000 0.000 0.015
C61 C51 H51 C41 #8 37 37 5 37 0.000 0.000 0.015
N11 C61 C51 H61 #20 69 37 37 5 0.000 0.000 0.016
N11 C61 H61 C51 #9 69 37 5 37 0.000 0.000 0.016
C51 C61 H61 N11 #3 37 37 5 69 0.000 0.000 0.016
N31 C71 C81 C121 #16 9 37 37 37 2.808 0.006 0.035
N31 C71 C121 C81 #12 9 37 37 37 -2.808 0.006 0.035
C81 C71 C121 N31 #5 37 37 37 9 2.774 0.006 0.035
C71 C81 C91 H81 #21 37 37 37 5 0.308 0.000 0.015
C71 C81 H81 C91 #13 37 37 5 37 -0.307 0.000 0.015
C91 C81 H81 C71 #11 37 37 5 37 0.305 0.000 0.015
C81 C91 C101 H91 #22 37 37 37 5 0.059 0.000 0.015
C81 C91 H91 C101 #14 37 37 5 37 -0.059 0.000 0.015
C101 C91 H91 C81 #12 37 37 5 37 0.059 0.000 0.015
C91 C101 C111 H101 #23 37 37 37 5 0.000 0.000 0.015
C91 C101 H101 C111 #15 37 37 5 37 0.000 0.000 0.015
C111 C101 H101 C91 #13 37 37 5 37 0.000 0.000 0.015
C101 C111 C121 H111 #24 37 37 37 5 0.058 0.000 0.015
C101 C111 H111 C121 #16 37 37 5 37 -0.059 0.000 0.015
C121 C111 H111 C101 #14 37 37 5 37 0.059 0.000 0.015
C71 C121 C111 H121 #25 37 37 37 5 -0.311 0.000 0.015
C71 C121 H121 C111 #15 37 37 5 37 0.310 0.000 0.015
C111 C121 H121 C71 #11 37 37 5 37 -0.309 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0182
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O11 N11 #3 C21 #6 C31 32 69 37 37 0 180.000 0.000 0.000 7.000 0.000
O11 N11 #3 C21 #6 H21 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000
O11 N11 #3 C61 #10 C51 32 69 37 37 0 180.000 0.000 0.000 7.000 0.000
O11 N11 #3 C61 #10 H61 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000
O21 N21 #4 N31 #5 C71 32 67 9 37 0 0.000 0.000 0.000 12.000 0.000
O21 N21 #4 C41 #8 C31 32 67 37 37 1 0.001 0.000 0.000 1.800 0.000
O21 N21 #4 C41 #8 C51 32 67 37 37 1 -180.000 0.000 0.000 1.800 0.000
N11 C21 #6 C31 #7 C41 69 37 37 37 0 0.001 0.000 0.000 7.000 0.000
N11 C21 #6 C31 #7 H31 69 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
N11 C61 #10 C51 #9 C41 69 37 37 37 0 0.000 0.000 0.000 7.000 0.000
N11 C61 #10 C51 #9 H51 69 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
N21 N31 #5 C71 #11 C81 67 9 37 37 1 -91.627 1.799 0.000 1.800 0.000
N21 N31 #5 C71 #11 C121 67 9 37 37 1 91.628 1.799 0.000 1.800 0.000
N21 C41 #8 C31 #7 C21 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N21 C41 #8 C31 #7 H31 67 37 37 5 0 0.000 0.000 0.000 7.000 0.000
N21 C41 #8 C51 #9 C61 67 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
N21 C41 #8 C51 #9 H51 67 37 37 5 0 0.000 0.000 0.000 7.000 0.000
N31 N21 #4 C41 #8 C31 9 67 37 37 1 -180.000 0.000 0.000 1.800 0.000
N31 N21 #4 C41 #8 C51 9 67 37 37 1 0.000 0.000 0.000 1.800 0.000
N31 C71 #11 C81 #12 C91 9 37 37 37 0 -178.033 0.008 0.000 7.000 0.000
N31 C71 #11 C81 #12 H81 9 37 37 5 0 2.323 0.012 0.000 7.000 0.000
N31 C71 #11 C121 #16 C111 9 37 37 37 0 178.034 0.008 0.000 7.000 0.000
N31 C71 #11 C121 #16 H121 9 37 37 5 0 -2.326 0.012 0.000 7.000 0.000
C21 N11 #3 C61 #10 C51 37 69 37 37 0 0.001 0.000 0.000 7.000 0.000
C21 N11 #3 C61 #10 H61 37 69 37 5 0 -179.999 0.000 0.000 7.000 0.000
C21 C31 #7 C41 #8 C51 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C31 C21 #6 N11 #3 C61 37 37 69 37 0 -0.001 0.000 0.000 7.000 0.000
C31 C41 #8 C51 #9 C61 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C31 C41 #8 C51 #9 H51 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C41 N21 #4 N31 #5 C71 37 67 9 37 0 -179.999 0.000 0.000 12.000 0.000
C41 C31 #7 C21 #6 H21 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C41 C51 #9 C61 #10 H61 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C51 C41 #8 C31 #7 H31 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C61 N11 #3 C21 #6 H21 37 69 37 5 0 180.000 0.000 0.000 7.000 0.000
C71 C81 #12 C91 #13 C101 37 37 37 37 0 0.548 0.001 0.000 7.000 0.000
C71 C81 #12 C91 #13 H91 37 37 37 5 0 -179.384 0.001 0.000 7.000 0.000
C71 C121 #16 C111 #15 C101 37 37 37 37 0 -0.551 0.001 0.000 7.000 0.000
C71 C121 #16 C111 #15 H111 37 37 37 5 0 179.382 0.001 0.000 7.000 0.000
C81 C71 #11 C121 #16 C111 37 37 37 37 0 1.250 0.003 0.000 7.000 0.000
C81 C71 #11 C121 #16 H121 37 37 37 5 0 -179.109 0.002 0.000 7.000 0.000
C81 C91 #13 C101 #14 C111 37 37 37 37 0 0.166 0.000 0.000 7.000 0.000
C81 C91 #13 C101 #14 H101 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000
C91 C81 #12 C71 #11 C121 37 37 37 37 0 -1.249 0.003 0.000 7.000 0.000
C91 C101 #14 C111 #15 C121 37 37 37 37 0 -0.165 0.000 0.000 7.000 0.000
C91 C101 #14 C111 #15 H111 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000
C101 C91 #13 C81 #12 H81 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000
C101 C111 #15 C121 #16 H121 37 37 37 5 0 179.807 0.000 0.000 7.000 0.000
C111 C101 #14 C91 #13 H91 37 37 37 5 0 -179.901 0.000 0.000 7.000 0.000
C121 C71 #11 C81 #12 H81 37 37 37 5 0 179.107 0.002 0.000 7.000 0.000
C121 C111 #15 C101 #14 H101 37 37 37 5 0 179.837 0.000 0.000 7.000 0.000
H21 C21 #6 C31 #7 H31 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H51 C51 #9 C61 #10 H61 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H81 C81 #12 C91 #13 H91 5 37 37 5 0 0.262 0.000 0.000 7.000 0.000
H91 C91 #13 C101 #14 H101 5 37 37 5 0 0.096 0.000 0.000 7.000 0.000
H101 C101 #14 C111 #15 H111 5 37 37 5 0 -0.095 0.000 0.000 7.000 0.000
H111 C111 #15 C121 #16 H121 5 37 37 5 0 -0.260 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6503
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
38.480 35.074 63.205 -28.131 -0.192 3.597
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N21 #4 N11 #3 4.286 -0.053 0.017 -0.070 37.961 3.840 0.072
C21 #6 O21 #2 4.167 -0.059 0.033 -0.091 3.016 3.955 0.064
C21 #6 N21 #4 3.761 -0.050 0.163 -0.213 -3.432 4.035 0.067
C31 #7 O11 #1 3.581 -0.023 0.223 -0.246 7.717 3.955 0.064
C31 #7 O21 #2 2.771 2.251 3.530 -1.279 8.381 3.955 0.064
C31 #7 N31 #5 3.603 -0.013 0.256 -0.269 3.948 4.015 0.066
C41 #8 O11 #1 4.077 -0.062 0.044 -0.105 1.690 3.955 0.064
C41 #8 N11 #3 2.811 2.501 3.886 -1.386 -1.392 4.035 0.067
C51 #9 O11 #1 3.583 -0.024 0.222 -0.245 7.713 3.955 0.064
C51 #9 O21 #2 3.645 -0.040 0.180 -0.219 6.400 3.955 0.064
C51 #9 N31 #5 2.759 2.855 4.349 -1.494 5.134 4.015 0.066
C51 #9 C21 #6 2.777 4.218 6.149 -1.930 0.800 4.193 0.068
C61 #10 N21 #4 3.776 -0.052 0.155 -0.207 -3.418 4.035 0.067
C61 #10 N31 #5 4.154 -0.063 0.043 -0.106 1.845 4.015 0.066
C61 #10 C31 #7 2.772 4.287 6.238 -1.951 0.801 4.193 0.068
C71 #11 O21 #2 2.678 3.221 4.812 -1.591 -10.345 3.955 0.064
C71 #11 C31 #7 4.773 -0.045 0.012 -0.058 -1.849 4.193 0.068
C71 #11 C41 #8 3.635 0.051 0.394 -0.344 -0.339 4.193 0.068
C71 #11 C51 #9 4.161 -0.068 0.075 -0.142 -2.117 4.193 0.068
C81 #12 O21 #2 3.360 0.102 0.473 -0.371 9.245 3.955 0.064
C81 #12 N21 #4 3.181 0.511 1.140 -0.629 -10.038 4.035 0.067
C81 #12 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068
C91 #13 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064
C91 #13 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067
C91 #13 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066
C101 #14 N31 #5 4.204 -0.062 0.037 -0.098 4.519 4.015 0.066
C101 #14 C71 #11 2.801 3.869 5.693 -1.824 -2.345 4.193 0.068
C111 #15 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064
C111 #15 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067
C111 #15 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066
C111 #15 C81 #12 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
C121 #16 O21 #2 3.361 0.102 0.473 -0.371 9.245 3.955 0.064
C121 #16 N21 #4 3.181 0.511 1.140 -0.629 -10.037 4.035 0.067
C121 #16 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068
C121 #16 C91 #13 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
H21 #17 O11 #1 2.465 0.730 1.248 -0.519 -11.139 3.368 0.034
H21 #17 C41 #8 3.426 -0.008 0.087 -0.095 -0.301 3.793 0.025
H21 #17 C51 #9 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025
H21 #17 C61 #10 3.314 0.012 0.130 -0.118 -0.672 3.793 0.025
H31 #18 O21 #2 2.466 0.728 1.247 -0.518 -12.534 3.368 0.034
H31 #18 N11 #3 3.400 -0.029 0.048 -0.077 6.182 3.526 0.030
H31 #18 N21 #4 2.708 0.343 0.681 -0.337 11.758 3.526 0.030
H31 #18 C51 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H31 #18 C61 #10 3.860 -0.024 0.020 -0.044 -0.771 3.793 0.025
H31 #18 H21 #17 2.548 0.025 0.142 -0.117 2.157 2.970 0.022
H51 #19 N11 #3 3.399 -0.029 0.049 -0.077 6.185 3.526 0.030
H51 #19 N21 #4 2.760 0.258 0.557 -0.298 11.539 3.526 0.030
H51 #19 N31 #5 2.487 0.902 1.458 -0.556 -7.580 3.489 0.031
H51 #19 C21 #6 3.863 -0.024 0.019 -0.044 -0.770 3.793 0.025
H51 #19 C31 #7 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H51 #19 C71 #11 3.798 -0.025 0.024 -0.049 2.317 3.793 0.025
H61 #20 O11 #1 2.461 0.747 1.272 -0.525 -11.160 3.368 0.034
H61 #20 C21 #6 3.313 0.012 0.131 -0.119 -0.672 3.793 0.025
H61 #20 C31 #7 3.848 -0.024 0.020 -0.045 -1.917 3.793 0.025
H61 #20 C41 #8 3.425 -0.008 0.088 -0.096 -0.301 3.793 0.025
H61 #20 H51 #19 2.540 0.028 0.147 -0.119 2.163 2.970 0.022
H81 #21 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034
H81 #21 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030
H81 #21 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031
H81 #21 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H81 #21 C111 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H81 #21 C121 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H91 #22 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025
H91 #22 C111 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H91 #22 C121 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H91 #22 H81 #21 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H101 #23 C71 #11 3.889 -0.024 0.018 -0.042 2.264 3.793 0.025
H101 #23 C81 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H101 #23 C121 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H101 #23 H91 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H111 #24 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025
H111 #24 C81 #12 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H111 #24 C91 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H111 #24 H101 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H121 #25 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034
H121 #25 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030
H121 #25 N31 #5 2.666 0.376 0.732 -0.356 -5.308 3.489 0.031
H121 #25 C81 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H121 #25 C91 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H121 #25 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H121 #25 H111 #24 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COVHUQ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C3 #2 3 O3 #3 7 S2 #4 15
S4 #5 15 S5 #6 15 H11 #7 5 H12 #8 5
H13 #9 5 S4B #10 15 C3B #11 3 O3B #12 7
S2B #13 15 C1B #14 1 H11B #15 5 H12B #16 5
H13B #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C3 #2 C=OS O3 #3 O=C S2 #4 S
S4 #5 S S5 #6 S H11 #7 HC H12 #8 HC
H13 #9 HC S4B #10 S C3B #11 C=OS O3B #12 O=C
S2B #13 S C1B #14 CR H11B #15 HC H12B #16 HC
H13B #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.230 C3 #2 0.852 O3 #3 -0.570 S2 #4 -0.371
S4 #5 -0.141 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000
H13 #9 0.000 S4B #10 -0.141 C3B #11 0.852 O3B #12 -0.570
S2B #13 -0.371 C1B #14 0.230 H11B #15 0.000 H12B #16 0.000
H13B #17 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C3 #2 0.000 O3 #3 0.000 S2 #4 0.000
S4 #5 0.000 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000
H13 #9 0.000 S4B #10 0.000 C3B #11 0.000 O3B #12 0.000
S2B #13 0.000 C1B #14 0.000 H11B #15 0.000 H12B #16 0.000
H13B #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -34.84357
Bond Stretching 0.12307
Angle Bending 1.25499
Out-of-Plane Bending 0.00179
Stretch-Bend -0.02497
Bond Torsion
Rotatable Bonds -16.91025
Ring Bonds 0.00000
Total Torsion -16.91025
Nonbonded
vdW Repulsion 13.67375
vdW Attraction -9.63828
Net vdW 4.03547
Electrostatic -23.32369
RMS gradient = 1.30E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 S2 #4 1 15 0 1.805 1.805 0.000 0.000 2.893
C1 #1 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #1 H12 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #1 H13 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #2 O3 #3 3 7 0 1.223 1.222 0.001 0.001 12.950
C3 #2 S2 #4 3 15 0 1.758 1.748 0.010 0.026 3.536
C3 #2 S4 #5 3 15 0 1.759 1.748 0.011 0.030 3.536
S4 #5 S5 #6 15 15 0 2.055 2.050 0.005 0.004 2.531
S5 #6 S4B #10 15 15 0 2.054 2.050 0.004 0.004 2.531
S4B #10 C3B #11 15 3 0 1.759 1.748 0.011 0.031 3.536
C3B #11 O3B #12 3 7 0 1.223 1.222 0.001 0.001 12.950
C3B #11 S2B #13 3 15 0 1.758 1.748 0.010 0.026 3.536
S2B #13 C1B #14 15 1 0 1.805 1.805 0.000 0.000 2.893
C1B #14 H11B #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C1B #14 H12B #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1B #14 H13B #17 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.1231
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 C1 #1 H11 15 1 5 0 109.191 109.609 -0.418 0.002 0.576
S2 C1 #1 H12 15 1 5 0 110.658 109.609 1.049 0.014 0.576
S2 C1 #1 H13 15 1 5 0 110.662 109.609 1.053 0.014 0.576
H11 C1 #1 H12 5 1 5 0 108.375 108.836 -0.461 0.002 0.516
H11 C1 #1 H13 5 1 5 0 108.376 108.836 -0.460 0.002 0.516
H12 C1 #1 H13 5 1 5 0 109.516 108.836 0.680 0.005 0.516
O3 C3 #2 S2 7 3 15 0 122.492 123.313 -0.821 0.016 1.101
O3 C3 #2 S4 7 3 15 0 124.141 123.313 0.828 0.016 1.101
S2 C3 #2 S4 15 3 15 0 113.365 115.620 -2.255 0.126 1.109
C1 S2 #4 C3 1 15 3 0 99.236 97.326 1.910 0.105 1.325
C3 S4 #5 S5 3 15 15 0 102.684 99.399 3.285 0.324 1.403
S4 S5 #6 S4B 15 15 15 0 105.078 104.893 0.185 0.001 1.413
S5 S4B #10 C3B 15 15 3 0 102.682 99.399 3.283 0.324 1.403
S4B C3B #11 O3B 15 3 7 0 124.143 123.313 0.830 0.017 1.101
S4B C3B #11 S2B 15 3 15 0 113.366 115.620 -2.254 0.125 1.109
O3B C3B #11 S2B 7 3 15 0 122.490 123.313 -0.823 0.016 1.101
C3B S2B #13 C1B 3 15 1 0 99.237 97.326 1.911 0.105 1.325
S2B C1B #14 H11B 15 1 5 0 109.191 109.609 -0.418 0.002 0.576
S2B C1B #14 H12B 15 1 5 0 110.655 109.609 1.046 0.014 0.576
S2B C1B #14 H13B 15 1 5 0 110.661 109.609 1.052 0.014 0.576
H11B C1B #14 H12B 5 1 5 0 108.377 108.836 -0.459 0.002 0.516
H11B C1B #14 H13B 5 1 5 0 108.376 108.836 -0.460 0.002 0.516
H12B C1B #14 H13B 5 1 5 0 109.518 108.836 0.682 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 1.2550
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 C1 #1 H11 15 1 5 0 109.191 -0.418 0.000 0.000 0.255
H11 C1 #1 S2 5 1 15 0 109.191 -0.418 0.000 0.000 0.018
S2 C1 #1 H12 15 1 5 0 110.658 1.049 0.000 0.000 0.255
H12 C1 #1 S2 5 1 15 0 110.658 1.049 0.000 0.000 0.018
S2 C1 #1 H13 15 1 5 0 110.662 1.053 0.000 0.000 0.255
H13 C1 #1 S2 5 1 15 0 110.662 1.053 0.000 0.000 0.018
H11 C1 #1 H12 5 1 5 0 108.375 -0.461 0.000 0.000 0.115
H12 C1 #1 H11 5 1 5 0 108.375 -0.461 0.000 0.000 0.115
H11 C1 #1 H13 5 1 5 0 108.376 -0.460 0.000 0.000 0.115
H13 C1 #1 H11 5 1 5 0 108.376 -0.460 0.000 0.000 0.115
H12 C1 #1 H13 5 1 5 0 109.516 0.680 0.000 0.000 0.115
H13 C1 #1 H12 5 1 5 0 109.516 0.680 0.000 0.000 0.115
O3 C3 #2 S2 7 3 15 0 122.492 -0.821 0.001 -0.001 0.300
S2 C3 #2 O3 15 3 7 0 122.492 -0.821 0.010 -0.011 0.500
O3 C3 #2 S4 7 3 15 0 124.141 0.828 0.001 0.001 0.300
S4 C3 #2 O3 15 3 7 0 124.141 0.828 0.011 0.012 0.500
S2 C3 #2 S4 15 3 15 0 113.365 -2.255 0.010 -0.029 0.500
S4 C3 #2 S2 15 3 15 0 113.365 -2.255 0.011 -0.031 0.500
C1 S2 #4 C3 1 15 3 0 99.236 1.910 0.000 0.000 0.300
C3 S2 #4 C1 3 15 1 0 99.236 1.910 0.010 0.015 0.300
C3 S4 #5 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250
S5 S4 #5 C3 15 15 3 0 102.684 3.285 0.005 0.009 0.250
S4 S5 #6 S4B 15 15 15 0 105.078 0.185 0.005 0.001 0.250
S4B S5 #6 S4 15 15 15 0 105.078 0.185 0.004 0.001 0.250
S5 S4B #10 C3B 15 15 3 0 102.682 3.283 0.004 0.009 0.250
C3B S4B #10 S5 3 15 15 0 102.682 3.283 0.011 0.023 0.250
S4B C3B #11 O3B 15 3 7 0 124.143 0.830 0.011 0.012 0.500
O3B C3B #11 S4B 7 3 15 0 124.143 0.830 0.001 0.001 0.300
S4B C3B #11 S2B 15 3 15 0 113.366 -2.254 0.011 -0.031 0.500
S2B C3B #11 S4B 15 3 15 0 113.366 -2.254 0.010 -0.029 0.500
O3B C3B #11 S2B 7 3 15 0 122.490 -0.823 0.001 -0.001 0.300
S2B C3B #11 O3B 15 3 7 0 122.490 -0.823 0.010 -0.011 0.500
C3B S2B #13 C1B 3 15 1 0 99.237 1.911 0.010 0.015 0.300
C1B S2B #13 C3B 1 15 3 0 99.237 1.911 0.000 0.000 0.300
S2B C1B #14 H11B 15 1 5 0 109.191 -0.418 0.000 0.000 0.255
H11B C1B #14 S2B 5 1 15 0 109.191 -0.418 0.000 0.000 0.018
S2B C1B #14 H12B 15 1 5 0 110.655 1.046 0.000 0.000 0.255
H12B C1B #14 S2B 5 1 15 0 110.655 1.046 0.001 0.000 0.018
S2B C1B #14 H13B 15 1 5 0 110.661 1.052 0.000 0.000 0.255
H13B C1B #14 S2B 5 1 15 0 110.661 1.052 0.000 0.000 0.018
H11B C1B #14 H12B 5 1 5 0 108.377 -0.459 0.000 0.000 0.115
H12B C1B #14 H11B 5 1 5 0 108.377 -0.459 0.001 0.000 0.115
H11B C1B #14 H13B 5 1 5 0 108.376 -0.460 0.000 0.000 0.115
H13B C1B #14 H11B 5 1 5 0 108.376 -0.460 0.000 0.000 0.115
H12B C1B #14 H13B 5 1 5 0 109.518 0.682 0.001 0.000 0.115
H13B C1B #14 H12B 5 1 5 0 109.518 0.682 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0250
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C3 S2 S4 #5 7 3 15 15 -0.330 0.000 0.130
O3 C3 S4 S2 #4 7 3 15 15 0.337 0.000 0.130
S2 C3 S4 O3 #3 15 3 15 7 -0.304 0.000 0.130
S4B C3B O3B S2B #13 15 3 7 15 -0.336 0.000 0.130
S4B C3B S2B O3B #12 15 3 15 7 0.303 0.000 0.130
O3B C3B S2B S4B #10 7 3 15 15 -0.330 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0018
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 S2 #4 C3 #2 O3 1 15 3 7 0 -0.202 0.000 0.000 1.423 0.000
C1 S2 #4 C3 #2 S4 1 15 3 15 0 -179.842 0.000 0.000 1.423 0.000
C3 S2 #4 C1 #1 H11 3 15 1 5 0 -179.956 0.000 0.000 0.000 0.400
C3 S2 #4 C1 #1 H12 3 15 1 5 0 -60.750 0.000 0.000 0.000 0.400
C3 S2 #4 C1 #1 H13 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400
C3 S4 #5 S5 #6 S4B 3 15 15 15 0 85.762 -8.616 -1.400 -8.300 1.000
O3 C3 #2 S4 #5 S5 7 3 15 15 0 13.938 0.083 0.000 1.423 0.000
S2 C3 #2 S4 #5 S5 15 3 15 15 0 -166.429 0.078 0.000 1.423 0.000
S4 S5 #6 S4B #10 C3B 15 15 15 3 0 85.768 -8.616 -1.400 -8.300 1.000
S5 S4B #10 C3B #11 O3B 15 15 3 7 0 13.936 0.083 0.000 1.423 0.000
S5 S4B #10 C3B #11 S2B 15 15 3 15 0 -166.430 0.078 0.000 1.423 0.000
S4B C3B #11 S2B #13 C1B 15 3 15 1 0 -179.843 0.000 0.000 1.423 0.000
C3B S2B #13 C1B #14 H11B 3 15 1 5 0 -179.956 0.000 0.000 0.000 0.400
C3B S2B #13 C1B #14 H12B 3 15 1 5 0 -60.749 0.000 0.000 0.000 0.400
C3B S2B #13 C1B #14 H13B 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400
O3B C3B #11 S2B #13 C1B 7 3 15 1 0 -0.202 0.000 0.000 1.423 0.000
TOTAL TORSION STRAIN ENERGY = -16.9102
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-36.198 4.035 13.674 -9.638 -23.324 -16.910
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 C1 #1 2.807 1.052 1.915 -0.864 -11.429 3.747 0.067
S4 #5 C1 #1 4.367 -0.119 0.073 -0.192 -1.829 4.180 0.128
S5 #6 O3 #3 3.081 1.398 2.700 -1.302 0.000 4.040 0.113
S5 #6 S2 #4 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268
H11 #7 C3 #2 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027
H12 #8 C3 #2 2.905 0.165 0.399 -0.234 0.000 3.633 0.027
H12 #8 O3 #3 2.727 0.101 0.341 -0.240 0.000 3.280 0.036
H13 #9 C3 #2 2.906 0.164 0.398 -0.234 0.000 3.633 0.027
H13 #9 O3 #3 2.726 0.102 0.342 -0.241 0.000 3.280 0.036
S4B #10 C3 #2 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129
S4B #10 O3 #3 3.958 -0.111 0.146 -0.258 6.660 4.040 0.113
S4B #10 S2 #4 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268
C3B #11 S4 #5 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129
O3B #12 S4 #5 3.958 -0.111 0.146 -0.258 6.659 4.040 0.113
O3B #12 S5 #6 3.081 1.398 2.700 -1.302 0.000 4.040 0.113
S2B #13 S4 #5 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268
S2B #13 S5 #6 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268
C1B #14 S4B #10 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128
C1B #14 O3B #12 2.807 1.052 1.916 -0.864 -11.429 3.747 0.067
H11B #15 C3B #11 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027
H12B #16 C3B #11 2.905 0.165 0.399 -0.234 0.000 3.633 0.027
H12B #16 O3B #12 2.727 0.101 0.341 -0.240 0.000 3.280 0.036
H13B #17 C3B #11 2.906 0.164 0.398 -0.234 0.000 3.633 0.027
H13B #17 O3B #12 2.726 0.102 0.342 -0.241 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COVMAB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N2 #1 9 C1 #2 3 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 H11 #7 5 H41 #8 5
H42 #9 5 H43 #10 5 H51 #11 5 H52 #12 5
H53 #13 5 H61 #14 5 H62 #15 5 H63 #16 5
C1B #17 3 N2B #18 9 H11B #19 5 C3B #20 1
C4B #21 1 C5B #22 1 C6B #23 1 H41B #24 5
H42B #25 5 H43B #26 5 H51B #27 5 H52B #28 5
H53B #29 5 H61B #30 5 H62B #31 5 H63B #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N2 #1 N=C C1 #2 C=N C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR H11 #7 HC H41 #8 HC
H42 #9 HC H43 #10 HC H51 #11 HC H52 #12 HC
H53 #13 HC H61 #14 HC H62 #15 HC H63 #16 HC
C1B #17 C=N N2B #18 N=C H11B #19 HC C3B #20 CR
C4B #21 CR C5B #22 CR C6B #23 CR H41B #24 HC
H42B #25 HC H43B #26 HC H51B #27 HC H52B #28 HC
H53B #29 HC H61B #30 HC H62B #31 HC H63B #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N2 #1 -0.696 C1 #2 0.390 C3 #3 0.246 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H11 #7 0.060 H41 #8 0.000
H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000
H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000
C1B #17 0.390 N2B #18 -0.696 H11B #19 0.060 C3B #20 0.246
C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000
H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000
H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N2 #1 0.000 C1 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H11 #7 0.000 H41 #8 0.000
H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000
H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000
C1B #17 0.000 N2B #18 0.000 H11B #19 0.000 C3B #20 0.000
C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000
H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000
H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.88679
Bond Stretching 1.59280
Angle Bending 7.93356
Out-of-Plane Bending 0.00000
Stretch-Bend 0.27603
Bond Torsion
Rotatable Bonds 3.42984
Ring Bonds 0.00000
Total Torsion 3.42984
Nonbonded
vdW Repulsion 44.23431
vdW Attraction -25.91291
Net vdW 18.32140
Electrostatic 23.33318
RMS gradient = 2.10E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N2 #1 C1 #2 9 3 0 1.283 1.290 -0.007 0.039 10.077
N2 #1 C3 #3 9 1 0 1.475 1.458 0.017 0.096 4.763
C1 #2 H11 #7 3 5 0 1.102 1.101 0.001 0.000 4.650
C1 #2 C1B #17 3 3 1 1.494 1.489 0.005 0.007 4.418
C3 #3 C4 #4 1 1 0 1.534 1.508 0.026 0.192 4.258
C3 #3 C5 #5 1 1 0 1.534 1.508 0.026 0.191 4.258
C3 #3 C6 #6 1 1 0 1.537 1.508 0.029 0.249 4.258
C4 #4 H41 #8 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H42 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #4 H43 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H51 #11 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H52 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #5 H53 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #6 H62 #15 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #6 H63 #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C1B #17 N2B #18 3 9 0 1.283 1.290 -0.007 0.040 10.077
C1B #17 H11B #19 3 5 0 1.102 1.101 0.001 0.000 4.650
N2B #18 C3B #20 9 1 0 1.475 1.458 0.017 0.097 4.763
C3B #20 C4B #21 1 1 0 1.534 1.508 0.026 0.191 4.258
C3B #20 C5B #22 1 1 0 1.534 1.508 0.026 0.191 4.258
C3B #20 C6B #23 1 1 0 1.537 1.508 0.029 0.249 4.258
C4B #21 H41B #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C4B #21 H42B #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C4B #21 H43B #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C5B #22 H51B #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C5B #22 H52B #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C5B #22 H53B #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C6B #23 H61B #30 1 5 0 1.096 1.093 0.003 0.002 4.766
C6B #23 H62B #31 1 5 0 1.096 1.093 0.003 0.004 4.766
C6B #23 H63B #32 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 1.5928
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N2 #1 C3 3 9 1 0 117.957 106.409 11.548 2.360 0.878
N2 C1 #2 H11 9 3 5 0 126.123 119.491 6.632 0.573 0.623
N2 C1 #2 C1B 9 3 3 1 118.624 115.704 2.920 0.192 1.050
H11 C1 #2 C1B 5 3 3 1 115.253 113.762 1.491 0.045 0.943
N2 C3 #3 C4 9 1 1 0 110.839 108.194 2.645 0.171 1.136
N2 C3 #3 C5 9 1 1 0 110.841 108.194 2.647 0.171 1.136
N2 C3 #3 C6 9 1 1 0 105.980 108.194 -2.214 0.124 1.136
C4 C3 #3 C5 1 1 1 0 111.331 109.608 1.723 0.055 0.851
C4 C3 #3 C6 1 1 1 0 108.832 109.608 -0.776 0.011 0.851
C5 C3 #3 C6 1 1 1 0 108.834 109.608 -0.774 0.011 0.851
C3 C4 #4 H41 1 1 5 0 111.864 110.549 1.315 0.024 0.636
C3 C4 #4 H42 1 1 5 0 111.076 110.549 0.527 0.004 0.636
C3 C4 #4 H43 1 1 5 0 111.073 110.549 0.524 0.004 0.636
H41 C4 #4 H42 5 1 5 0 107.328 108.836 -1.508 0.026 0.516
H41 C4 #4 H43 5 1 5 0 107.341 108.836 -1.495 0.026 0.516
H42 C4 #4 H43 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
C3 C5 #5 H51 1 1 5 0 111.074 110.549 0.525 0.004 0.636
C3 C5 #5 H52 1 1 5 0 111.865 110.549 1.316 0.024 0.636
C3 C5 #5 H53 1 1 5 0 111.073 110.549 0.524 0.004 0.636
H51 C5 #5 H52 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H51 C5 #5 H53 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H52 C5 #5 H53 5 1 5 0 107.327 108.836 -1.509 0.026 0.516
C3 C6 #6 H61 1 1 5 0 111.419 110.549 0.870 0.010 0.636
C3 C6 #6 H62 1 1 5 0 111.092 110.549 0.543 0.004 0.636
C3 C6 #6 H63 1 1 5 0 111.094 110.549 0.545 0.004 0.636
H61 C6 #6 H62 5 1 5 0 107.943 108.836 -0.893 0.009 0.516
H61 C6 #6 H63 5 1 5 0 107.948 108.836 -0.888 0.009 0.516
H62 C6 #6 H63 5 1 5 0 107.165 108.836 -1.671 0.032 0.516
C1 C1B #17 N2B 3 3 9 1 118.623 115.704 2.919 0.192 1.050
C1 C1B #17 H11B 3 3 5 1 115.253 113.762 1.491 0.045 0.943
N2B C1B #17 H11B 9 3 5 0 126.124 119.491 6.633 0.573 0.623
C1B N2B #18 C3B 3 9 1 0 117.957 106.409 11.548 2.360 0.878
N2B C3B #20 C4B 9 1 1 0 110.840 108.194 2.646 0.171 1.136
N2B C3B #20 C5B 9 1 1 0 110.838 108.194 2.644 0.171 1.136
N2B C3B #20 C6B 9 1 1 0 105.980 108.194 -2.214 0.124 1.136
C4B C3B #20 C5B 1 1 1 0 111.333 109.608 1.725 0.055 0.851
C4B C3B #20 C6B 1 1 1 0 108.835 109.608 -0.773 0.011 0.851
C5B C3B #20 C6B 1 1 1 0 108.832 109.608 -0.776 0.011 0.851
C3B C4B #21 H41B 1 1 5 0 111.864 110.549 1.315 0.024 0.636
C3B C4B #21 H42B 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C3B C4B #21 H43B 1 1 5 0 111.075 110.549 0.526 0.004 0.636
H41B C4B #21 H42B 5 1 5 0 107.327 108.836 -1.509 0.026 0.516
H41B C4B #21 H43B 5 1 5 0 107.341 108.836 -1.495 0.026 0.516
H42B C4B #21 H43B 5 1 5 0 107.958 108.836 -0.878 0.009 0.516
C3B C5B #22 H51B 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C3B C5B #22 H52B 1 1 5 0 111.864 110.549 1.315 0.024 0.636
C3B C5B #22 H53B 1 1 5 0 111.078 110.549 0.529 0.004 0.636
H51B C5B #22 H52B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H51B C5B #22 H53B 5 1 5 0 107.956 108.836 -0.880 0.009 0.516
H52B C5B #22 H53B 5 1 5 0 107.325 108.836 -1.511 0.026 0.516
C3B C6B #23 H61B 1 1 5 0 111.422 110.549 0.873 0.011 0.636
C3B C6B #23 H62B 1 1 5 0 111.100 110.549 0.551 0.004 0.636
C3B C6B #23 H63B 1 1 5 0 111.094 110.549 0.545 0.004 0.636
H61B C6B #23 H62B 5 1 5 0 107.943 108.836 -0.893 0.009 0.516
H61B C6B #23 H63B 5 1 5 0 107.939 108.836 -0.897 0.009 0.516
H62B C6B #23 H63B 5 1 5 0 107.163 108.836 -1.673 0.032 0.516
TOTAL ANGLE STRAIN ENERGY = 7.9336
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N2 #1 C3 3 9 1 0 117.957 11.548 -0.007 -0.123 0.580
C3 N2 #1 C1 1 9 3 0 117.957 11.548 0.017 0.161 0.326
N2 C1 #2 H11 9 3 5 0 126.123 6.632 -0.007 -0.082 0.669
H11 C1 #2 N2 5 3 9 0 126.123 6.632 0.001 0.001 0.037
N2 C1 #2 C1B 9 3 3 1 118.624 2.920 -0.007 -0.016 0.300
C1B C1 #2 N2 3 3 9 1 118.624 2.920 0.005 0.011 0.300
H11 C1 #2 C1B 5 3 3 1 115.253 1.491 0.001 0.000 0.133
C1B C1 #2 H11 3 3 5 1 115.253 1.491 0.005 0.005 0.251
N2 C3 #3 C4 9 1 1 0 110.839 2.645 0.017 0.034 0.300
C4 C3 #3 N2 1 1 9 0 110.839 2.645 0.026 0.051 0.300
N2 C3 #3 C5 9 1 1 0 110.841 2.647 0.017 0.034 0.300
C5 C3 #3 N2 1 1 9 0 110.841 2.647 0.026 0.051 0.300
N2 C3 #3 C6 9 1 1 0 105.980 -2.214 0.017 -0.028 0.300
C6 C3 #3 N2 1 1 9 0 105.980 -2.214 0.029 -0.049 0.300
C4 C3 #3 C5 1 1 1 0 111.331 1.723 0.026 0.023 0.206
C5 C3 #3 C4 1 1 1 0 111.331 1.723 0.026 0.023 0.206
C4 C3 #3 C6 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206
C6 C3 #3 C4 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206
C5 C3 #3 C6 1 1 1 0 108.834 -0.774 0.026 -0.010 0.206
C6 C3 #3 C5 1 1 1 0 108.834 -0.774 0.029 -0.012 0.206
C3 C4 #4 H41 1 1 5 0 111.864 1.315 0.026 0.019 0.227
H41 C4 #4 C3 5 1 1 0 111.864 1.315 0.002 0.000 0.070
C3 C4 #4 H42 1 1 5 0 111.076 0.527 0.026 0.008 0.227
H42 C4 #4 C3 5 1 1 0 111.076 0.527 0.003 0.000 0.070
C3 C4 #4 H43 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H43 C4 #4 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070
H41 C4 #4 H42 5 1 5 0 107.328 -1.508 0.002 -0.001 0.115
H42 C4 #4 H41 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H41 C4 #4 H43 5 1 5 0 107.341 -1.495 0.002 -0.001 0.115
H43 C4 #4 H41 5 1 5 0 107.341 -1.495 0.003 -0.001 0.115
H42 C4 #4 H43 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H43 C4 #4 H42 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
C3 C5 #5 H51 1 1 5 0 111.074 0.525 0.026 0.008 0.227
H51 C5 #5 C3 5 1 1 0 111.074 0.525 0.003 0.000 0.070
C3 C5 #5 H52 1 1 5 0 111.865 1.316 0.026 0.019 0.227
H52 C5 #5 C3 5 1 1 0 111.865 1.316 0.002 0.000 0.070
C3 C5 #5 H53 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H53 C5 #5 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070
H51 C5 #5 H52 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H51 C5 #5 H53 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H53 C5 #5 H51 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H52 C5 #5 H53 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115
H53 C5 #5 H52 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115
C3 C6 #6 H61 1 1 5 0 111.419 0.870 0.029 0.015 0.227
H61 C6 #6 C3 5 1 1 0 111.419 0.870 0.003 0.000 0.070
C3 C6 #6 H62 1 1 5 0 111.092 0.543 0.029 0.009 0.227
H62 C6 #6 C3 5 1 1 0 111.092 0.543 0.003 0.000 0.070
C3 C6 #6 H63 1 1 5 0 111.094 0.545 0.029 0.009 0.227
H63 C6 #6 C3 5 1 1 0 111.094 0.545 0.003 0.000 0.070
H61 C6 #6 H62 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115
H61 C6 #6 H63 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H63 C6 #6 H61 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H62 C6 #6 H63 5 1 5 0 107.165 -1.671 0.003 -0.002 0.115
H63 C6 #6 H62 5 1 5 0 107.165 -1.671 0.003 -0.002 0.115
C1 C1B #17 N2B 3 3 9 1 118.623 2.919 0.005 0.011 0.300
N2B C1B #17 C1 9 3 3 1 118.623 2.919 -0.007 -0.016 0.300
C1 C1B #17 H11B 3 3 5 1 115.253 1.491 0.005 0.005 0.251
H11B C1B #17 C1 5 3 3 1 115.253 1.491 0.001 0.001 0.133
N2B C1B #17 H11B 9 3 5 0 126.124 6.633 -0.007 -0.082 0.669
H11B C1B #17 N2B 5 3 9 0 126.124 6.633 0.001 0.001 0.037
C1B N2B #18 C3B 3 9 1 0 117.957 11.548 -0.007 -0.124 0.580
C3B N2B #18 C1B 1 9 3 0 117.957 11.548 0.017 0.162 0.326
N2B C3B #20 C4B 9 1 1 0 110.840 2.646 0.017 0.034 0.300
C4B C3B #20 N2B 1 1 9 0 110.840 2.646 0.026 0.051 0.300
N2B C3B #20 C5B 9 1 1 0 110.838 2.644 0.017 0.034 0.300
C5B C3B #20 N2B 1 1 9 0 110.838 2.644 0.026 0.051 0.300
N2B C3B #20 C6B 9 1 1 0 105.980 -2.214 0.017 -0.029 0.300
C6B C3B #20 N2B 1 1 9 0 105.980 -2.214 0.029 -0.049 0.300
C4B C3B #20 C5B 1 1 1 0 111.333 1.725 0.026 0.023 0.206
C5B C3B #20 C4B 1 1 1 0 111.333 1.725 0.026 0.023 0.206
C4B C3B #20 C6B 1 1 1 0 108.835 -0.773 0.026 -0.010 0.206
C6B C3B #20 C4B 1 1 1 0 108.835 -0.773 0.029 -0.012 0.206
C5B C3B #20 C6B 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206
C6B C3B #20 C5B 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206
C3B C4B #21 H41B 1 1 5 0 111.864 1.315 0.026 0.019 0.227
H41B C4B #21 C3B 5 1 1 0 111.864 1.315 0.002 0.001 0.070
C3B C4B #21 H42B 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H42B C4B #21 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C3B C4B #21 H43B 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H43B C4B #21 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070
H41B C4B #21 H42B 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115
H42B C4B #21 H41B 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115
H41B C4B #21 H43B 5 1 5 0 107.341 -1.495 0.002 -0.001 0.115
H43B C4B #21 H41B 5 1 5 0 107.341 -1.495 0.003 -0.001 0.115
H42B C4B #21 H43B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
H43B C4B #21 H42B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
C3B C5B #22 H51B 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H51B C5B #22 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C3B C5B #22 H52B 1 1 5 0 111.864 1.315 0.026 0.019 0.227
H52B C5B #22 C3B 5 1 1 0 111.864 1.315 0.002 0.000 0.070
C3B C5B #22 H53B 1 1 5 0 111.078 0.529 0.026 0.008 0.227
H53B C5B #22 C3B 5 1 1 0 111.078 0.529 0.003 0.000 0.070
H51B C5B #22 H52B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H52B C5B #22 H51B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H51B C5B #22 H53B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115
H53B C5B #22 H51B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115
H52B C5B #22 H53B 5 1 5 0 107.325 -1.511 0.002 -0.001 0.115
H53B C5B #22 H52B 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115
C3B C6B #23 H61B 1 1 5 0 111.422 0.873 0.029 0.015 0.227
H61B C6B #23 C3B 5 1 1 0 111.422 0.873 0.003 0.000 0.070
C3B C6B #23 H62B 1 1 5 0 111.100 0.551 0.029 0.009 0.227
H62B C6B #23 C3B 5 1 1 0 111.100 0.551 0.003 0.000 0.070
C3B C6B #23 H63B 1 1 5 0 111.094 0.545 0.029 0.009 0.227
H63B C6B #23 C3B 5 1 1 0 111.094 0.545 0.003 0.000 0.070
H61B C6B #23 H62B 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115
H62B C6B #23 H61B 5 1 5 0 107.943 -0.893 0.003 -0.001 0.115
H61B C6B #23 H63B 5 1 5 0 107.939 -0.897 0.003 -0.001 0.115
H63B C6B #23 H61B 5 1 5 0 107.939 -0.897 0.003 -0.001 0.115
H62B C6B #23 H63B 5 1 5 0 107.163 -1.673 0.003 -0.002 0.115
H63B C6B #23 H62B 5 1 5 0 107.163 -1.673 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2760
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C1 H11 C1B #17 9 3 5 3 0.000 0.000 0.130
N2 C1 C1B H11 #7 9 3 3 5 0.000 0.000 0.130
H11 C1 C1B N2 #1 5 3 3 9 0.000 0.000 0.130
C1 C1B N2B H11B #19 3 3 9 5 0.000 0.000 0.130
C1 C1B H11B N2B #18 3 3 5 9 0.000 0.000 0.130
N2B C1B H11B C1 #2 9 3 5 3 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N2 C1 #2 C1B #17 N2B 9 3 3 9 1 179.996 0.000 0.000 0.600 0.000
N2 C1 #2 C1B #17 H11B 9 3 3 5 1 0.004 0.000 0.000 0.600 0.000
N2 C3 #3 C4 #4 H41 9 1 1 5 0 -66.486 0.009 0.000 0.000 0.300
N2 C3 #3 C4 #4 H42 9 1 1 5 0 173.609 0.008 0.000 0.000 0.300
N2 C3 #3 C4 #4 H43 9 1 1 5 0 53.435 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H51 9 1 1 5 0 -53.438 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H52 9 1 1 5 0 66.486 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H53 9 1 1 5 0 -173.611 0.008 0.000 0.000 0.300
N2 C3 #3 C6 #6 H61 9 1 1 5 0 179.999 0.000 0.000 0.000 0.300
N2 C3 #3 C6 #6 H62 9 1 1 5 0 59.602 0.000 0.000 0.000 0.300
N2 C3 #3 C6 #6 H63 9 1 1 5 0 -59.596 0.000 0.000 0.000 0.300
C1 N2 #1 C3 #3 C4 3 9 1 1 0 62.077 0.000 0.000 0.000 0.000
C1 N2 #1 C3 #3 C5 3 9 1 1 0 -62.074 0.000 0.000 0.000 0.000
C1 N2 #1 C3 #3 C6 3 9 1 1 0 179.999 0.000 0.000 0.000 0.000
C1 C1B #17 N2B #18 C3B 3 3 9 1 0 -179.999 0.000 0.000 16.000 0.000
C3 N2 #1 C1 #2 H11 1 9 3 5 0 0.001 1.581 0.687 16.152 0.894
C3 N2 #1 C1 #2 C1B 1 9 3 3 0 179.996 0.000 0.000 16.000 0.000
C4 C3 #3 C5 #5 H51 1 1 1 5 0 -177.309 0.000 0.639 -0.630 0.264
C4 C3 #3 C5 #5 H52 1 1 1 5 0 -57.385 0.046 0.639 -0.630 0.264
C4 C3 #3 C5 #5 H53 1 1 1 5 0 62.519 -0.028 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H61 1 1 1 5 0 -60.749 -0.004 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H62 1 1 1 5 0 178.853 0.000 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H63 1 1 1 5 0 59.656 0.012 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H41 1 1 1 5 0 57.386 0.046 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H42 1 1 1 5 0 -62.520 -0.028 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H43 1 1 1 5 0 177.306 0.000 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H61 1 1 1 5 0 60.744 -0.004 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H62 1 1 1 5 0 -59.653 0.012 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H63 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H41 1 1 1 5 0 177.343 0.000 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H42 1 1 1 5 0 57.437 0.045 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H43 1 1 1 5 0 -62.737 -0.031 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H51 1 1 1 5 0 62.736 -0.031 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H52 1 1 1 5 0 -177.340 0.000 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H53 1 1 1 5 0 -57.437 0.045 0.639 -0.630 0.264
H11 C1 #2 C1B #17 N2B 5 3 3 9 1 -0.008 0.000 0.000 0.600 0.000
H11 C1 #2 C1B #17 H11B 5 3 3 5 1 180.000 0.000 0.000 0.600 0.000
C1B N2B #18 C3B #20 C4B 3 9 1 1 0 -62.072 0.000 0.000 0.000 0.000
C1B N2B #18 C3B #20 C5B 3 9 1 1 0 62.080 0.000 0.000 0.000 0.000
C1B N2B #18 C3B #20 C6B 3 9 1 1 0 -179.998 0.000 0.000 0.000 0.000
N2B C3B #20 C4B #21 H41B 9 1 1 5 0 66.485 0.009 0.000 0.000 0.300
N2B C3B #20 C4B #21 H42B 9 1 1 5 0 -173.610 0.008 0.000 0.000 0.300
N2B C3B #20 C4B #21 H43B 9 1 1 5 0 -53.437 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H51B 9 1 1 5 0 53.438 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H52B 9 1 1 5 0 -66.486 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H53B 9 1 1 5 0 173.611 0.008 0.000 0.000 0.300
N2B C3B #20 C6B #23 H61B 9 1 1 5 0 179.998 0.000 0.000 0.000 0.300
N2B C3B #20 C6B #23 H62B 9 1 1 5 0 -59.597 0.000 0.000 0.000 0.300
N2B C3B #20 C6B #23 H63B 9 1 1 5 0 59.603 0.000 0.000 0.000 0.300
H11B C1B #17 N2B #18 C3B 5 3 9 1 0 -0.008 1.581 0.687 16.152 0.894
C4B C3B #20 C5B #22 H51B 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264
C4B C3B #20 C5B #22 H52B 1 1 1 5 0 57.384 0.046 0.639 -0.630 0.264
C4B C3B #20 C5B #22 H53B 1 1 1 5 0 -62.519 -0.028 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H61B 1 1 1 5 0 60.744 -0.004 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H62B 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H63B 1 1 1 5 0 -59.651 0.012 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H41B 1 1 1 5 0 -57.384 0.046 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H42B 1 1 1 5 0 62.521 -0.028 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H43B 1 1 1 5 0 -177.306 0.000 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H61B 1 1 1 5 0 -60.752 -0.004 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H62B 1 1 1 5 0 59.653 0.012 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H63B 1 1 1 5 0 178.853 0.000 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H41B 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H42B 1 1 1 5 0 -57.437 0.045 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H43B 1 1 1 5 0 62.736 -0.031 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H51B 1 1 1 5 0 -62.733 -0.031 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H52B 1 1 1 5 0 177.344 0.000 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H53B 1 1 1 5 0 57.440 0.045 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 3.4298
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
45.084 18.321 44.234 -25.913 23.333 3.430
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C5 #5 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C6 #6 C1 #2 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068
H11 #7 C3 #3 2.656 0.537 0.938 -0.401 1.358 3.599 0.028
H11 #7 C4 #4 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H11 #7 C5 #5 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H41 #8 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H41 #8 C1 #2 2.783 0.320 0.629 -0.308 0.000 3.633 0.027
H41 #8 C5 #5 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H41 #8 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #8 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H42 #9 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H42 #9 C5 #5 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H42 #9 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H43 #10 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H43 #10 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H43 #10 C5 #5 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H43 #10 C6 #6 2.770 0.305 0.612 -0.306 0.000 3.599 0.028
H51 #11 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H51 #11 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H51 #11 C4 #4 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H51 #11 C6 #6 2.770 0.305 0.611 -0.306 0.000 3.599 0.028
H52 #12 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H52 #12 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H52 #12 C4 #4 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H52 #12 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H52 #12 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H52 #12 H41 #8 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H53 #13 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H53 #13 C4 #4 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H53 #13 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H53 #13 H42 #9 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022
H61 #14 N2 #1 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031
H61 #14 C4 #4 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61 #14 C5 #5 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61 #14 H42 #9 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H61 #14 H43 #10 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61 #14 H51 #11 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61 #14 H53 #13 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H62 #15 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H62 #15 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H62 #15 C4 #4 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H62 #15 C5 #5 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H62 #15 H51 #11 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H62 #15 H53 #13 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63 #16 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H63 #16 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H63 #16 C4 #4 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H63 #16 C5 #5 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #16 H42 #9 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63 #16 H43 #10 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
C1B #17 C3 #3 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068
C1B #17 C4 #4 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C1B #17 C5 #5 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
N2B #18 N2 #1 3.533 -0.054 0.174 -0.228 33.670 3.789 0.072
N2B #18 H11 #7 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031
H11B #19 N2 #1 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031
H11B #19 H11 #7 3.146 -0.019 0.010 -0.030 0.281 2.970 0.022
C3B #20 C1 #2 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068
C3B #20 H11B #19 2.656 0.537 0.938 -0.401 1.358 3.599 0.028
C4B #21 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C4B #21 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C4B #21 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
C5B #22 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C5B #22 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C5B #22 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
C6B #23 C1B #17 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068
H41B #24 C1B #17 2.783 0.320 0.629 -0.308 0.000 3.633 0.027
H41B #24 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H41B #24 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H41B #24 C5B #22 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H41B #24 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H42B #25 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H42B #25 C5B #22 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H42B #25 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H43B #26 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H43B #26 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H43B #26 C5B #22 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H43B #26 C6B #23 2.770 0.305 0.611 -0.306 0.000 3.599 0.028
H51B #27 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H51B #27 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H51B #27 C4B #21 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H51B #27 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H52B #28 C1B #17 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H52B #28 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H52B #28 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H52B #28 C4B #21 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H52B #28 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H52B #28 H41B #24 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H53B #29 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H53B #29 C4B #21 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H53B #29 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H53B #29 H42B #25 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022
H61B #30 N2B #18 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031
H61B #30 C4B #21 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61B #30 C5B #22 2.760 0.322 0.636 -0.314 0.000 3.599 0.028
H61B #30 H42B #25 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H61B #30 H43B #26 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61B #30 H51B #27 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61B #30 H53B #29 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H62B #31 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H62B #31 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H62B #31 C4B #21 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H62B #31 C5B #22 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H62B #31 H51B #27 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H62B #31 H53B #29 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63B #32 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H63B #32 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H63B #32 C4B #21 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H63B #32 C5B #22 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63B #32 H42B #25 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63B #32 H43B #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COVXIU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18
O9 #9 32 O10 #10 32 N11 #11 43 C12 #12 37
N13 #13 38 C14 #14 37 C15 #15 37 C16 #16 37
N17 #17 38 C18 #18 1 C19 #19 1 H2 #20 5
H3 #21 5 H5 #22 5 H6 #23 5 H71 #24 28
H72 #25 28 H11 #26 28 H15 #27 5 H181 #28 5
H182 #29 5 H183 #30 5 H191 #31 5 H192 #32 5
H193 #33 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N
O9 #9 O2S O10 #10 O2S N11 #11 NSO2 C12 #12 CB
N13 #13 NPYD C14 #14 CB C15 #15 CB C16 #16 CB
N17 #17 NPYD C18 #18 CR C19 #19 CR H2 #20 HC
H3 #21 HC H5 #22 HC H6 #23 HC H71 #24 HNCC
H72 #25 HNCC H11 #26 HNSO H15 #27 HC H181 #28 HC
H182 #29 HC H183 #30 HC H191 #31 HC H192 #32 HC
H193 #33 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009
C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.447
O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.757 C12 #12 0.819
N13 #13 -0.620 C14 #14 0.167 C15 #15 -0.150 C16 #16 0.167
N17 #17 -0.620 C18 #18 0.143 C19 #19 0.143 H2 #20 0.150
H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H71 #24 0.400
H72 #25 0.400 H11 #26 0.420 H15 #27 0.150 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000
H193 #33 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000
O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000
N13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
N17 #17 0.000 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000
H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H71 #24 0.000
H72 #25 0.000 H11 #26 0.000 H15 #27 0.000 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000
H193 #33 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -136.04527
Bond Stretching 2.99945
Angle Bending 5.95472
Out-of-Plane Bending 1.01524
Stretch-Bend -0.16249
Bond Torsion
Rotatable Bonds 7.38562
Ring Bonds 0.93237
Total Torsion 8.31799
Nonbonded
vdW Repulsion 68.20733
vdW Attraction -35.58665
Net vdW 32.62068
Electrostatic -186.79086
RMS gradient = 2.51E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.236 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573
C1 #1 N7 #7 37 40 0 1.400 1.398 0.002 0.002 6.168
C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.210 5.573
C2 #2 H2 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573
C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #4 C5 #5 37 37 0 1.396 1.374 0.022 0.194 5.573
C4 #4 S8 #8 37 18 0 1.776 1.770 0.006 0.008 3.281
C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.209 5.573
C5 #5 H5 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
N7 #7 H71 #24 40 28 0 1.015 1.018 -0.003 0.003 6.576
N7 #7 H72 #25 40 28 0 1.015 1.018 -0.003 0.004 6.576
S8 #8 O9 #9 18 32 0 1.451 1.450 0.001 0.000 10.748
S8 #8 O10 #10 18 32 0 1.448 1.450 -0.002 0.003 10.748
S8 #8 N11 #11 18 43 0 1.659 1.710 -0.051 0.672 3.301
N11 #11 C12 #12 43 37 0 1.389 1.428 -0.039 0.572 4.764
N11 #11 H11 #26 43 28 0 1.012 1.028 -0.016 0.112 6.265
C12 #12 N13 #13 37 38 0 1.336 1.333 0.003 0.003 5.737
C12 #12 N17 #17 37 38 0 1.332 1.333 -0.001 0.000 5.737
N13 #13 C14 #14 38 37 0 1.348 1.333 0.015 0.089 5.737
C14 #14 C15 #15 37 37 0 1.383 1.374 0.009 0.032 5.573
C14 #14 C18 #18 37 1 0 1.499 1.486 0.013 0.060 4.957
C15 #15 C16 #16 37 37 0 1.382 1.374 0.008 0.028 5.573
C15 #15 H15 #27 37 5 0 1.083 1.084 -0.001 0.000 5.306
C16 #16 N17 #17 37 38 0 1.346 1.333 0.013 0.071 5.737
C16 #16 C19 #19 37 1 0 1.499 1.486 0.013 0.055 4.957
C18 #18 H181 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 H182 #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C18 #18 H183 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C19 #19 H191 #31 1 5 0 1.094 1.093 0.001 0.001 4.766
C19 #19 H192 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C19 #19 H193 #33 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.9995
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.887 119.977 -1.090 0.018 0.669
C2 C1 #1 N7 37 37 40 0 120.150 121.633 -1.483 0.051 1.045
C6 C1 #1 N7 37 37 40 0 120.145 121.633 -1.488 0.051 1.045
C1 C2 #2 C3 37 37 37 0 120.782 119.977 0.805 0.009 0.669
C1 C2 #2 H2 37 37 5 0 120.235 120.571 -0.336 0.001 0.563
C3 C2 #2 H2 37 37 5 0 118.983 120.571 -1.588 0.031 0.563
C2 C3 #3 C4 37 37 37 0 119.454 119.977 -0.523 0.004 0.669
C2 C3 #3 H3 37 37 5 0 119.807 120.571 -0.764 0.007 0.563
C4 C3 #3 H3 37 37 5 0 120.722 120.571 0.151 0.000 0.563
C3 C4 #4 C5 37 37 37 0 120.497 119.977 0.520 0.004 0.669
C3 C4 #4 S8 37 37 18 0 120.170 113.991 6.179 0.824 1.029
C5 C4 #4 S8 37 37 18 0 119.320 113.991 5.329 0.617 1.029
C4 C5 #5 C6 37 37 37 0 119.450 119.977 -0.527 0.004 0.669
C4 C5 #5 H5 37 37 5 0 120.667 120.571 0.096 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.879 120.571 -0.692 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.761 119.977 0.784 0.009 0.669
C1 C6 #6 H6 37 37 5 0 120.198 120.571 -0.373 0.002 0.563
C5 C6 #6 H6 37 37 5 0 119.040 120.571 -1.531 0.029 0.563
C1 N7 #7 H71 37 40 28 0 113.741 110.288 3.453 0.169 0.662
C1 N7 #7 H72 37 40 28 0 113.764 110.288 3.476 0.171 0.662
H71 N7 #7 H72 28 40 28 0 112.202 109.160 3.042 0.111 0.560
C4 S8 #8 O9 37 18 32 0 106.244 105.280 0.964 0.030 1.497
C4 S8 #8 O10 37 18 32 0 109.439 105.280 4.159 0.551 1.497
C4 S8 #8 N11 37 18 43 0 104.058 99.200 4.858 0.708 1.416
O9 S8 #8 O10 32 18 32 0 119.877 120.924 -1.047 0.038 1.569
O9 S8 #8 N11 32 18 43 0 105.843 108.548 -2.705 0.256 1.569
O10 S8 #8 N11 32 18 43 0 110.190 108.548 1.642 0.092 1.569
S8 N11 #11 C12 18 43 37 0 117.473 112.132 5.341 0.713 1.185
S8 N11 #11 H11 18 43 28 0 113.924 116.881 -2.957 0.123 0.628
C12 N11 #11 H11 37 43 28 0 113.254 113.350 -0.096 0.000 0.669
N11 C12 #12 N13 43 37 38 0 113.222 115.355 -2.133 0.118 1.165
N11 C12 #12 N17 43 37 38 0 119.112 115.355 3.757 0.351 1.165
N13 C12 #12 N17 38 37 38 0 126.569 128.938 -2.369 0.091 0.725
C12 N13 #13 C14 37 38 37 0 115.851 115.406 0.445 0.005 1.085
N13 C14 #14 C15 38 37 37 0 122.344 126.139 -3.795 0.193 0.596
N13 C14 #14 C18 38 37 1 0 117.415 118.432 -1.017 0.023 0.992
C15 C14 #14 C18 37 37 1 0 120.239 120.419 -0.180 0.001 0.803
C14 C15 #15 C16 37 37 37 0 116.680 119.977 -3.297 0.163 0.669
C14 C15 #15 H15 37 37 5 0 121.690 120.571 1.119 0.015 0.563
C16 C15 #15 H15 37 37 5 0 121.628 120.571 1.057 0.014 0.563
C15 C16 #16 N17 37 37 38 0 122.231 126.139 -3.908 0.205 0.596
C15 C16 #16 C19 37 37 1 0 120.432 120.419 0.013 0.000 0.803
N17 C16 #16 C19 38 37 1 0 117.334 118.432 -1.098 0.026 0.992
C12 N17 #17 C16 37 38 37 0 116.134 115.406 0.728 0.013 1.085
C14 C18 #18 H181 37 1 5 0 110.860 109.491 1.369 0.026 0.627
C14 C18 #18 H182 37 1 5 0 110.208 109.491 0.717 0.007 0.627
C14 C18 #18 H183 37 1 5 0 110.231 109.491 0.740 0.007 0.627
H181 C18 #18 H182 5 1 5 0 108.153 108.836 -0.683 0.005 0.516
H181 C18 #18 H183 5 1 5 0 108.116 108.836 -0.720 0.006 0.516
H182 C18 #18 H183 5 1 5 0 109.212 108.836 0.376 0.002 0.516
C16 C19 #19 H191 37 1 5 0 110.209 109.491 0.718 0.007 0.627
C16 C19 #19 H192 37 1 5 0 110.879 109.491 1.388 0.026 0.627
C16 C19 #19 H193 37 1 5 0 110.230 109.491 0.739 0.007 0.627
H191 C19 #19 H192 5 1 5 0 108.139 108.836 -0.697 0.006 0.516
H191 C19 #19 H193 5 1 5 0 109.216 108.836 0.380 0.002 0.516
H192 C19 #19 H193 5 1 5 0 108.106 108.836 -0.730 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 5.9547
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411
C6 C1 #1 C2 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411
C2 C1 #1 N7 37 37 40 0 120.150 -1.483 0.025 -0.040 0.429
N7 C1 #1 C2 40 37 37 0 120.150 -1.483 0.002 -0.007 0.901
C6 C1 #1 N7 37 37 40 0 120.145 -1.488 0.025 -0.040 0.429
N7 C1 #1 C6 40 37 37 0 120.145 -1.488 0.002 -0.007 0.901
C1 C2 #2 C3 37 37 37 0 120.782 0.805 0.025 -0.021 -0.411
C3 C2 #2 C1 37 37 37 0 120.782 0.805 0.023 -0.019 -0.411
C1 C2 #2 H2 37 37 5 0 120.235 -0.336 0.025 -0.005 0.250
H2 C2 #2 C1 5 37 37 0 120.235 -0.336 0.003 -0.001 0.279
C3 C2 #2 H2 37 37 5 0 118.983 -1.588 0.023 -0.023 0.250
H2 C2 #2 C3 5 37 37 0 118.983 -1.588 0.003 -0.003 0.279
C2 C3 #3 C4 37 37 37 0 119.454 -0.523 0.023 0.013 -0.411
C4 C3 #3 C2 37 37 37 0 119.454 -0.523 0.021 0.012 -0.411
C2 C3 #3 H3 37 37 5 0 119.807 -0.764 0.023 -0.011 0.250
H3 C3 #3 C2 5 37 37 0 119.807 -0.764 0.003 -0.002 0.279
C4 C3 #3 H3 37 37 5 0 120.722 0.151 0.021 0.002 0.250
H3 C3 #3 C4 5 37 37 0 120.722 0.151 0.003 0.000 0.279
C3 C4 #4 C5 37 37 37 0 120.497 0.520 0.021 -0.012 -0.411
C5 C4 #4 C3 37 37 37 0 120.497 0.520 0.022 -0.012 -0.411
C3 C4 #4 S8 37 37 18 0 120.170 6.179 0.021 0.100 0.300
S8 C4 #4 C3 18 37 37 0 120.170 6.179 0.006 0.044 0.500
C5 C4 #4 S8 37 37 18 0 119.320 5.329 0.022 0.090 0.300
S8 C4 #4 C5 18 37 37 0 119.320 5.329 0.006 0.038 0.500
C4 C5 #5 C6 37 37 37 0 119.450 -0.527 0.022 0.012 -0.411
C6 C5 #5 C4 37 37 37 0 119.450 -0.527 0.023 0.013 -0.411
C4 C5 #5 H5 37 37 5 0 120.667 0.096 0.022 0.001 0.250
H5 C5 #5 C4 5 37 37 0 120.667 0.096 0.003 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.879 -0.692 0.023 -0.010 0.250
H5 C5 #5 C6 5 37 37 0 119.879 -0.692 0.003 -0.001 0.279
C1 C6 #6 C5 37 37 37 0 120.761 0.784 0.025 -0.020 -0.411
C5 C6 #6 C1 37 37 37 0 120.761 0.784 0.023 -0.019 -0.411
C1 C6 #6 H6 37 37 5 0 120.198 -0.373 0.025 -0.006 0.250
H6 C6 #6 C1 5 37 37 0 120.198 -0.373 0.003 -0.001 0.279
C5 C6 #6 H6 37 37 5 0 119.040 -1.531 0.023 -0.022 0.250
H6 C6 #6 C5 5 37 37 0 119.040 -1.531 0.003 -0.003 0.279
C1 N7 #7 H71 37 40 28 0 113.741 3.453 0.002 0.007 0.423
H71 N7 #7 C1 28 40 37 0 113.741 3.453 -0.003 -0.004 0.186
C1 N7 #7 H72 37 40 28 0 113.764 3.476 0.002 0.007 0.423
H72 N7 #7 C1 28 40 37 0 113.764 3.476 -0.003 -0.004 0.186
H71 N7 #7 H72 28 40 28 0 112.202 3.042 -0.003 -0.002 0.094
H72 N7 #7 H71 28 40 28 0 112.202 3.042 -0.003 -0.002 0.094
C4 S8 #8 O9 37 18 32 0 106.244 0.964 0.006 0.004 0.300
O9 S8 #8 C4 32 18 37 0 106.244 0.964 0.001 0.001 0.300
C4 S8 #8 O10 37 18 32 0 109.439 4.159 0.006 0.018 0.300
O10 S8 #8 C4 32 18 37 0 109.439 4.159 -0.002 -0.007 0.300
C4 S8 #8 N11 37 18 43 0 104.058 4.858 0.006 0.021 0.300
N11 S8 #8 C4 43 18 37 0 104.058 4.858 -0.051 -0.185 0.300
O9 S8 #8 O10 32 18 32 0 119.877 -1.047 0.001 -0.001 0.404
O10 S8 #8 O9 32 18 32 0 119.877 -1.047 -0.002 0.002 0.404
O9 S8 #8 N11 32 18 43 0 105.843 -2.705 0.001 -0.002 0.384
N11 S8 #8 O9 43 18 32 0 105.843 -2.705 -0.051 0.097 0.281
O10 S8 #8 N11 32 18 43 0 110.190 1.642 -0.002 -0.003 0.384
N11 S8 #8 O10 43 18 32 0 110.190 1.642 -0.051 -0.059 0.281
S8 N11 #11 C12 18 43 37 0 117.473 5.341 -0.051 -0.339 0.500
C12 N11 #11 S8 37 43 18 0 117.473 5.341 -0.039 -0.158 0.300
S8 N11 #11 H11 18 43 28 0 113.924 -2.957 -0.051 0.131 0.350
H11 N11 #11 S8 28 43 18 0 113.924 -2.957 -0.016 0.006 0.050
C12 N11 #11 H11 37 43 28 0 113.254 -0.096 -0.039 0.003 0.300
H11 N11 #11 C12 28 43 37 0 113.254 -0.096 -0.016 0.000 0.100
N11 C12 #12 N13 43 37 38 0 113.222 -2.133 -0.039 0.063 0.300
N13 C12 #12 N11 38 37 43 0 113.222 -2.133 0.003 -0.005 0.300
N11 C12 #12 N17 43 37 38 0 119.112 3.757 -0.039 -0.111 0.300
N17 C12 #12 N11 38 37 43 0 119.112 3.757 -0.001 -0.002 0.300
N13 C12 #12 N17 38 37 38 0 126.569 -2.369 0.003 0.009 -0.516
N17 C12 #12 N13 38 37 38 0 126.569 -2.369 -0.001 -0.002 -0.516
C12 N13 #13 C14 37 38 37 0 115.851 0.445 0.003 -0.001 -0.342
C14 N13 #13 C12 37 38 37 0 115.851 0.445 0.015 -0.006 -0.342
N13 C14 #14 C15 38 37 37 0 122.344 -3.795 0.015 0.066 -0.466
C15 C14 #14 N13 37 37 38 0 122.344 -3.795 0.009 0.036 -0.424
N13 C14 #14 C18 38 37 1 0 117.415 -1.017 0.015 -0.011 0.300
C18 C14 #14 N13 1 37 38 0 117.415 -1.017 0.013 -0.010 0.300
C15 C14 #14 C18 37 37 1 0 120.239 -0.180 0.009 -0.001 0.311
C18 C14 #14 C15 1 37 37 0 120.239 -0.180 0.013 -0.003 0.485
C14 C15 #15 C16 37 37 37 0 116.680 -3.297 0.009 0.031 -0.411
C16 C15 #15 C14 37 37 37 0 116.680 -3.297 0.008 0.028 -0.411
C14 C15 #15 H15 37 37 5 0 121.690 1.119 0.009 0.006 0.250
H15 C15 #15 C14 5 37 37 0 121.690 1.119 -0.001 -0.001 0.279
C16 C15 #15 H15 37 37 5 0 121.628 1.057 0.008 0.006 0.250
H15 C15 #15 C16 5 37 37 0 121.628 1.057 -0.001 -0.001 0.279
C15 C16 #16 N17 37 37 38 0 122.231 -3.908 0.008 0.035 -0.424
N17 C16 #16 C15 38 37 37 0 122.231 -3.908 0.013 0.061 -0.466
C15 C16 #16 C19 37 37 1 0 120.432 0.013 0.008 0.000 0.311
C19 C16 #16 C15 1 37 37 0 120.432 0.013 0.013 0.000 0.485
N17 C16 #16 C19 38 37 1 0 117.334 -1.098 0.013 -0.011 0.300
C19 C16 #16 N17 1 37 38 0 117.334 -1.098 0.013 -0.010 0.300
C12 N17 #17 C16 37 38 37 0 116.134 0.728 -0.001 0.000 -0.342
C16 N17 #17 C12 37 38 37 0 116.134 0.728 0.013 -0.008 -0.342
C14 C18 #18 H181 37 1 5 0 110.860 1.369 0.013 0.013 0.287
H181 C18 #18 C14 5 1 37 0 110.860 1.369 0.002 0.000 0.074
C14 C18 #18 H182 37 1 5 0 110.208 0.717 0.013 0.007 0.287
H182 C18 #18 C14 5 1 37 0 110.208 0.717 0.001 0.000 0.074
C14 C18 #18 H183 37 1 5 0 110.231 0.740 0.013 0.007 0.287
H183 C18 #18 C14 5 1 37 0 110.231 0.740 0.001 0.000 0.074
H181 C18 #18 H182 5 1 5 0 108.153 -0.683 0.002 0.000 0.115
H182 C18 #18 H181 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H181 C18 #18 H183 5 1 5 0 108.116 -0.720 0.002 0.000 0.115
H183 C18 #18 H181 5 1 5 0 108.116 -0.720 0.001 0.000 0.115
H182 C18 #18 H183 5 1 5 0 109.212 0.376 0.001 0.000 0.115
H183 C18 #18 H182 5 1 5 0 109.212 0.376 0.001 0.000 0.115
C16 C19 #19 H191 37 1 5 0 110.209 0.718 0.013 0.007 0.287
H191 C19 #19 C16 5 1 37 0 110.209 0.718 0.001 0.000 0.074
C16 C19 #19 H192 37 1 5 0 110.879 1.388 0.013 0.013 0.287
H192 C19 #19 C16 5 1 37 0 110.879 1.388 0.002 0.000 0.074
C16 C19 #19 H193 37 1 5 0 110.230 0.739 0.013 0.007 0.287
H193 C19 #19 C16 5 1 37 0 110.230 0.739 0.001 0.000 0.074
H191 C19 #19 H192 5 1 5 0 108.139 -0.697 0.001 0.000 0.115
H192 C19 #19 H191 5 1 5 0 108.139 -0.697 0.002 0.000 0.115
H191 C19 #19 H193 5 1 5 0 109.216 0.380 0.001 0.000 0.115
H193 C19 #19 H191 5 1 5 0 109.216 0.380 0.001 0.000 0.115
H192 C19 #19 H193 5 1 5 0 108.106 -0.730 0.002 0.000 0.115
H193 C19 #19 H192 5 1 5 0 108.106 -0.730 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1625
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N7 #7 37 37 37 40 -8.927 0.080 0.046
C2 C1 N7 C6 #6 37 37 40 37 9.040 0.082 0.046
C6 C1 N7 C2 #2 37 37 40 37 -9.039 0.082 0.046
C1 C2 C3 H2 #20 37 37 37 5 -0.114 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 0.113 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 -0.112 0.000 0.015
C2 C3 C4 H3 #21 37 37 37 5 1.305 0.001 0.015
C2 C3 H3 C4 #4 37 37 5 37 -1.309 0.001 0.015
C4 C3 H3 C2 #2 37 37 5 37 1.321 0.001 0.015
C3 C4 C5 S8 #8 37 37 37 18 -1.131 0.001 0.035
C3 C4 S8 C5 #5 37 37 18 37 1.127 0.001 0.035
C5 C4 S8 C3 #3 37 37 18 37 -1.118 0.001 0.035
C4 C5 C6 H5 #22 37 37 37 5 0.599 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 -0.606 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.601 0.000 0.015
C1 C6 C5 H6 #23 37 37 37 5 0.270 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 -0.268 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.265 0.000 0.015
C1 N7 H71 H72 #25 37 40 28 28 -44.397 0.173 0.004
C1 N7 H72 H71 #24 37 40 28 28 44.407 0.173 0.004
H71 N7 H72 C1 #1 28 40 28 37 -43.765 0.168 0.004
S8 N11 C12 H11 #26 18 43 37 28 39.547 0.000 0.000
S8 N11 H11 C12 #12 18 43 28 37 -38.171 0.000 0.000
C12 N11 H11 S8 #8 37 43 28 18 37.942 0.000 0.000
N11 C12 N13 N17 #17 43 37 38 38 9.761 0.073 0.035
N11 C12 N17 N13 #13 43 37 38 38 -10.272 0.081 0.035
N13 C12 N17 N11 #11 38 37 38 43 11.185 0.096 0.035
N13 C14 C15 C18 #18 38 37 37 1 -0.434 0.000 0.035
N13 C14 C18 C15 #15 38 37 1 37 0.413 0.000 0.035
C15 C14 C18 N13 #13 37 37 1 38 -0.424 0.000 0.035
C14 C15 C16 H15 #27 37 37 37 5 -0.494 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 0.519 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 -0.518 0.000 0.015
C15 C16 N17 C19 #19 37 37 38 1 -0.511 0.000 0.035
C15 C16 C19 N17 #17 37 37 1 38 0.501 0.000 0.035
N17 C16 C19 C15 #15 38 37 1 37 -0.487 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.0152
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -2.546 0.014 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.958 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 2.479 0.013 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -178.212 0.007 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -4.699 0.047 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 175.613 0.041 0.000 7.000 0.000
C2 C1 #1 N7 #7 H71 37 37 40 28 0 30.238 2.989 0.715 2.628 3.355
C2 C1 #1 N7 #7 H72 37 37 40 28 0 160.381 1.127 0.715 2.628 3.355
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.251 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 S8 37 37 37 18 0 178.942 0.002 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 4.733 0.048 0.000 7.000 0.000
C3 C2 #2 C1 #1 N7 37 37 37 40 0 174.396 0.067 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.218 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.522 0.000 0.000 7.000 0.000
C3 C4 #4 S8 #8 O9 37 37 18 32 0 -136.764 -0.976 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 O10 37 37 18 32 0 -5.992 -0.778 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 N11 37 37 18 43 0 111.761 -1.784 0.228 -1.741 -0.371
C4 C3 #3 C2 #2 H2 37 37 37 5 0 177.585 0.012 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -177.830 0.010 0.000 7.000 0.000
C4 S8 #8 N11 #11 C12 37 18 43 37 0 -81.267 -0.794 -1.519 -0.328 1.437
C4 S8 #8 N11 #11 H11 37 18 43 28 0 142.885 -2.214 -2.014 -1.646 -2.068
C5 C4 #4 C3 #3 H3 37 37 37 5 0 178.733 0.003 0.000 7.000 0.000
C5 C4 #4 S8 #8 O9 37 37 18 32 0 41.943 -0.708 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 O10 37 37 18 32 0 172.715 -0.038 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 N11 37 37 18 43 0 -69.532 -1.397 0.228 -1.741 -0.371
C5 C6 #6 C1 #1 N7 37 37 37 40 0 -174.362 0.068 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 -175.398 0.045 0.000 7.000 0.000
C6 C1 #1 N7 #7 H71 37 37 40 28 0 -160.230 1.143 0.715 2.628 3.355
C6 C1 #1 N7 #7 H72 37 37 40 28 0 -30.087 2.997 0.715 2.628 3.355
C6 C5 #5 C4 #4 S8 37 37 37 18 0 -178.921 0.002 0.000 7.000 0.000
N7 C1 #1 C2 #2 H2 40 37 37 5 0 -5.736 0.070 0.000 7.000 0.000
N7 C1 #1 C6 #6 H6 40 37 37 5 0 5.950 0.075 0.000 7.000 0.000
S8 C4 #4 C3 #3 H3 18 37 37 5 0 -2.575 0.014 0.000 7.000 0.000
S8 C4 #4 C5 #5 H5 18 37 37 5 0 1.775 0.007 0.000 7.000 0.000
S8 N11 #11 C12 #12 N13 18 43 37 38 0 -144.893 1.799 0.000 2.000 1.800
S8 N11 #11 C12 #12 N17 18 43 37 38 0 46.296 1.267 0.000 2.000 1.800
O9 S8 #8 N11 #11 C12 32 18 43 37 0 166.967 0.229 0.812 1.513 1.266
O9 S8 #8 N11 #11 H11 32 18 43 28 0 31.118 0.581 0.528 0.342 0.000
O10 S8 #8 N11 #11 C12 32 18 43 37 0 35.966 1.695 0.812 1.513 1.266
O10 S8 #8 N11 #11 H11 32 18 43 28 0 -99.882 0.551 0.528 0.342 0.000
N11 C12 #12 N13 #13 C14 43 37 38 37 0 -173.001 0.104 0.000 7.000 0.000
N11 C12 #12 N17 #17 C16 43 37 38 37 0 172.333 0.125 0.000 7.000 0.000
C12 N13 #13 C14 #14 C15 37 38 37 37 0 2.152 0.010 0.000 7.000 0.000
C12 N13 #13 C14 #14 C18 37 38 37 1 0 -178.337 0.006 0.000 7.000 0.000
C12 N17 #17 C16 #16 C15 37 38 37 37 0 -2.087 0.009 0.000 7.000 0.000
C12 N17 #17 C16 #16 C19 37 38 37 1 0 178.488 0.005 0.000 7.000 0.000
N13 C12 #12 N11 #11 H11 38 37 43 28 0 -8.762 1.753 0.000 2.000 1.800
N13 C12 #12 N17 #17 C16 38 37 38 37 0 5.162 0.057 0.000 7.000 0.000
N13 C14 #14 C15 #15 C16 38 37 37 37 0 0.369 0.000 0.000 7.000 0.000
N13 C14 #14 C15 #15 H15 38 37 37 5 0 179.788 0.000 0.000 7.000 0.000
N13 C14 #14 C18 #18 H181 38 37 1 5 0 1.088 0.200 0.000 0.000 0.200
N13 C14 #14 C18 #18 H182 38 37 1 5 0 -118.617 0.200 0.000 0.000 0.200
N13 C14 #14 C18 #18 H183 38 37 1 5 0 120.762 0.200 0.000 0.000 0.200
C14 N13 #13 C12 #12 N17 37 38 37 38 0 -5.187 0.057 0.000 7.000 0.000
C14 C15 #15 C16 #16 N17 37 37 37 38 0 -0.409 0.000 0.000 7.000 0.000
C14 C15 #15 C16 #16 C19 37 37 37 1 0 178.999 0.002 0.000 7.000 0.000
C15 C14 #14 C18 #18 H181 37 37 1 5 0 -179.390 0.000 0.000 -0.420 0.391
C15 C14 #14 C18 #18 H182 37 37 1 5 0 60.905 -0.320 0.000 -0.420 0.391
C15 C14 #14 C18 #18 H183 37 37 1 5 0 -59.716 -0.313 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H191 37 37 1 5 0 -60.933 -0.321 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H192 37 37 1 5 0 179.367 0.000 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H193 37 37 1 5 0 59.693 -0.313 0.000 -0.420 0.391
C16 C15 #15 C14 #14 C18 37 37 37 1 0 -179.129 0.002 0.000 7.000 0.000
N17 C12 #12 N11 #11 H11 38 37 43 28 0 -177.573 0.011 0.000 2.000 1.800
N17 C16 #16 C15 #15 H15 38 37 37 5 0 -179.828 0.000 0.000 7.000 0.000
N17 C16 #16 C19 #19 H191 38 37 1 5 0 118.503 0.200 0.000 0.000 0.200
N17 C16 #16 C19 #19 H192 38 37 1 5 0 -1.198 0.200 0.000 0.000 0.200
N17 C16 #16 C19 #19 H193 38 37 1 5 0 -120.871 0.200 0.000 0.000 0.200
C18 C14 #14 C15 #15 H15 1 37 37 5 0 0.290 0.000 0.000 7.000 0.000
C19 C16 #16 C15 #15 H15 1 37 37 5 0 -0.421 0.000 0.000 7.000 0.000
H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.912 0.002 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 1.479 0.005 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.3180
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-146.785 32.621 68.207 -35.587 -186.791 7.386
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.800 3.888 5.718 -1.830 -0.079 4.193 0.068
C5 #5 C2 #2 2.791 4.007 5.873 -1.866 1.972 4.193 0.068
C6 #6 C3 #3 2.792 4.002 5.866 -1.865 1.972 4.193 0.068
N7 #7 C3 #3 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068
N7 #7 C4 #4 4.195 -0.065 0.044 -0.109 0.634 4.055 0.068
N7 #7 C5 #5 3.706 -0.035 0.210 -0.244 8.951 4.055 0.068
S8 #8 C1 #1 4.575 -0.098 0.032 -0.130 10.389 4.100 0.133
S8 #8 C2 #2 4.053 -0.133 0.155 -0.288 -13.176 4.100 0.133
S8 #8 C6 #6 4.045 -0.133 0.158 -0.291 -13.199 4.100 0.133
O9 #9 C3 #3 3.762 -0.057 0.121 -0.178 6.370 3.955 0.064
O9 #9 C5 #5 3.018 0.793 1.534 -0.742 7.914 3.955 0.064
O9 #9 C6 #6 4.362 -0.050 0.018 -0.068 7.338 3.955 0.064
O10 #10 C2 #2 4.361 -0.050 0.018 -0.068 7.340 3.955 0.064
O10 #10 C3 #3 2.966 1.003 1.832 -0.829 8.051 3.955 0.064
O10 #10 C5 #5 3.911 -0.064 0.074 -0.138 6.130 3.955 0.064
N11 #11 C3 #3 3.712 -0.036 0.205 -0.241 7.517 4.055 0.068
N11 #11 C5 #5 3.301 0.294 0.810 -0.516 8.439 4.055 0.068
N11 #11 C6 #6 4.574 -0.047 0.014 -0.062 8.154 4.055 0.068
C12 #12 C3 #3 3.947 -0.056 0.146 -0.201 -10.207 4.193 0.068
C12 #12 C4 #4 3.362 0.388 0.957 -0.569 -0.538 4.193 0.068
C12 #12 C5 #5 4.127 -0.067 0.083 -0.150 -9.765 4.193 0.068
C12 #12 O9 #9 3.753 -0.056 0.125 -0.181 -34.862 3.955 0.064
C12 #12 O10 #10 2.914 1.257 2.185 -0.928 -44.726 3.955 0.064
N13 #13 S8 #8 3.717 -0.126 0.231 -0.357 -59.306 3.876 0.136
N13 #13 O10 #10 3.937 -0.064 0.031 -0.095 33.563 3.680 0.074
C14 #14 S8 #8 4.835 -0.075 0.015 -0.090 16.377 4.100 0.133
C14 #14 N11 #11 3.504 0.059 0.410 -0.351 -8.832 4.055 0.068
C15 #15 N11 #11 4.051 -0.068 0.069 -0.137 9.195 4.055 0.068
C15 #15 C12 #12 2.671 6.032 8.499 -2.467 -11.245 4.193 0.068
C16 #16 C3 #3 4.280 -0.066 0.052 -0.119 -1.915 4.193 0.068
C16 #16 C4 #4 4.388 -0.063 0.038 -0.101 -0.112 4.193 0.068
C16 #16 S8 #8 4.316 -0.122 0.069 -0.191 18.325 4.100 0.133
C16 #16 O10 #10 4.193 -0.057 0.030 -0.088 -8.470 3.955 0.064
C16 #16 N11 #11 3.550 0.029 0.351 -0.323 -8.719 4.055 0.068
C16 #16 N13 #13 2.727 3.019 4.556 -1.537 -9.260 3.995 0.065
N17 #17 C2 #2 4.214 -0.059 0.033 -0.092 7.243 3.995 0.065
N17 #17 C3 #3 3.261 0.269 0.758 -0.489 9.328 3.995 0.065
N17 #17 C4 #4 3.128 0.553 1.192 -0.639 0.583 3.995 0.065
N17 #17 C5 #5 4.009 -0.065 0.063 -0.128 7.609 3.995 0.065
N17 #17 S8 #8 3.001 1.358 2.784 -1.426 -73.225 3.876 0.136
N17 #17 O10 #10 3.089 0.163 0.623 -0.460 42.635 3.680 0.074
N17 #17 C14 #14 2.723 3.058 4.608 -1.550 -9.271 3.995 0.065
C18 #18 C12 #12 3.644 -0.008 0.267 -0.275 7.923 4.075 0.067
C18 #18 C16 #16 3.743 -0.039 0.193 -0.231 1.569 4.075 0.067
C18 #18 N17 #17 4.222 -0.054 0.020 -0.074 -6.916 3.843 0.069
C19 #19 C3 #3 4.361 -0.058 0.028 -0.085 -1.620 4.075 0.067
C19 #19 C12 #12 3.641 -0.007 0.270 -0.277 7.930 4.075 0.067
C19 #19 N13 #13 4.225 -0.054 0.020 -0.074 -6.912 3.843 0.069
C19 #19 C14 #14 3.744 -0.039 0.192 -0.231 1.568 4.075 0.067
H2 #20 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #20 C5 #5 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #20 C6 #6 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H2 #20 N7 #7 2.665 0.479 0.868 -0.389 -12.383 3.563 0.030
H3 #21 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025
H3 #21 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H3 #21 C6 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H3 #21 S8 #8 2.907 0.338 0.807 -0.470 18.284 3.643 0.054
H3 #21 O10 #10 2.565 0.436 0.838 -0.402 -12.381 3.368 0.034
H3 #21 C12 #12 3.908 -0.024 0.017 -0.040 10.306 3.793 0.025
H3 #21 C16 #16 4.020 -0.022 0.012 -0.034 2.038 3.793 0.025
H3 #21 N17 #17 3.144 -0.015 0.102 -0.117 -9.669 3.450 0.032
H3 #21 H2 #20 2.465 0.063 0.208 -0.145 2.228 2.970 0.022
H5 #22 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #22 C2 #2 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #22 C3 #3 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H5 #22 S8 #8 2.887 0.379 0.870 -0.491 18.408 3.643 0.054
H5 #22 O9 #9 2.752 0.138 0.394 -0.256 -11.555 3.368 0.034
H5 #22 N11 #11 3.180 -0.002 0.122 -0.125 -11.673 3.563 0.030
H6 #23 C2 #2 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H6 #23 C3 #3 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #23 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025
H6 #23 N7 #7 2.665 0.480 0.870 -0.390 -12.384 3.563 0.030
H6 #23 H5 #22 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H71 #24 C2 #2 2.587 0.408 0.778 -0.370 -5.667 3.403 0.031
H71 #24 C6 #6 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031
H71 #24 H2 #20 2.424 0.015 0.121 -0.106 8.055 2.792 0.021
H72 #25 C2 #2 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031
H72 #25 C6 #6 2.587 0.408 0.779 -0.370 -5.668 3.403 0.031
H72 #25 H6 #23 2.422 0.015 0.122 -0.107 8.060 2.792 0.021
H11 #26 C4 #4 3.553 -0.029 0.018 -0.047 -0.261 3.403 0.031
H11 #26 O9 #9 2.583 -0.018 0.012 -0.030 -25.818 2.494 0.019
H11 #26 N13 #13 2.340 -0.011 0.050 -0.061 -27.136 2.540 0.018
H11 #26 C14 #14 3.684 -0.026 0.011 -0.037 6.219 3.403 0.031
H15 #27 C12 #12 3.754 -0.025 0.028 -0.053 10.725 3.793 0.025
H15 #27 N13 #13 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032
H15 #27 N17 #17 3.372 -0.031 0.043 -0.074 -6.769 3.450 0.032
H15 #27 C18 #18 2.733 0.371 0.705 -0.334 1.927 3.599 0.028
H15 #27 C19 #19 2.735 0.367 0.700 -0.333 1.925 3.599 0.028
H181 #28 C12 #12 3.847 -0.024 0.020 -0.045 0.000 3.793 0.025
H181 #28 N13 #13 2.516 0.708 1.201 -0.493 0.000 3.450 0.032
H181 #28 C15 #15 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025
H182 #29 N13 #13 3.147 -0.015 0.101 -0.116 0.000 3.450 0.032
H182 #29 C15 #15 2.813 0.443 0.783 -0.340 0.000 3.793 0.025
H182 #29 H15 #27 2.793 -0.018 0.047 -0.064 0.000 2.970 0.022
H183 #30 N13 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H183 #30 C15 #15 2.805 0.458 0.804 -0.346 0.000 3.793 0.025
H183 #30 H15 #27 2.776 -0.017 0.051 -0.067 0.000 2.970 0.022
H191 #31 C15 #15 2.815 0.438 0.776 -0.338 0.000 3.793 0.025
H191 #31 N17 #17 3.143 -0.015 0.102 -0.117 0.000 3.450 0.032
H191 #31 H15 #27 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022
H192 #32 C2 #2 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025
H192 #32 C3 #3 3.508 -0.016 0.066 -0.082 0.000 3.793 0.025
H192 #32 C12 #12 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025
H192 #32 C15 #15 3.407 -0.005 0.094 -0.099 0.000 3.793 0.025
H192 #32 N17 #17 2.513 0.717 1.213 -0.496 0.000 3.450 0.032
H193 #33 C15 #15 2.807 0.453 0.798 -0.344 0.000 3.793 0.025
H193 #33 N17 #17 3.158 -0.017 0.097 -0.114 0.000 3.450 0.032
H193 #33 H15 #27 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COWTIR
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32
O12 #5 6 N1 #6 34 C1 #7 1 C2 #8 1
C3 #9 1 C4 #10 1 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37
H1 #17 24 H2 #18 5 H3 #19 36 H4 #20 36
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 29
H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P
O12 #5 OC=C N1 #6 NR+ C1 #7 CR C2 #8 CR
C3 #9 CR C4 #10 CR C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB
H1 #17 HOP H2 #18 HC H3 #19 HNR+ H4 #20 HNR+
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HOCC
H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950
O12 #5 -0.532 N1 #6 -0.906 C1 #7 0.646 C2 #8 0.503
C3 #9 0.000 C4 #10 0.000 C11 #11 -0.143 C12 #12 0.083
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150
H1 #17 0.500 H2 #18 0.000 H3 #19 0.450 H4 #20 0.450
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450
H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500
O12 #5 0.000 N1 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -71.22739
Bond Stretching 5.46781
Angle Bending 14.22757
Out-of-Plane Bending 0.00540
Stretch-Bend -2.80421
Bond Torsion
Rotatable Bonds -8.91641
Ring Bonds 0.10725
Total Torsion -8.80916
Nonbonded
vdW Repulsion 59.85680
vdW Attraction -34.15563
Net vdW 25.70117
Electrostatic -105.01597
RMS gradient = 1.97E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 6 0 1.621 1.630 -0.009 0.028 5.243
P1 #1 O2 #3 25 32 0 1.493 1.510 -0.017 0.183 8.296
P1 #1 O3 #4 25 32 0 1.513 1.510 0.003 0.005 8.296
P1 #1 C1 #7 25 1 0 1.929 1.810 0.119 2.411 2.980
O1 #2 H1 #17 6 24 0 0.982 0.981 0.001 0.000 7.403
O12 #5 C12 #12 6 37 0 1.367 1.376 -0.009 0.030 5.614
O12 #5 H12 #28 6 29 0 0.994 0.973 0.021 0.232 7.839
N1 #6 C1 #7 34 1 0 1.538 1.480 0.058 0.839 3.844
N1 #6 C2 #8 34 1 0 1.470 1.480 -0.010 0.027 3.844
N1 #6 H3 #19 34 36 0 1.031 1.028 0.003 0.004 6.163
N1 #6 H4 #20 34 36 0 1.053 1.028 0.025 0.264 6.163
C1 #7 C11 #11 1 37 0 1.506 1.486 0.020 0.140 4.957
C1 #7 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #8 C3 #9 1 1 0 1.524 1.508 0.016 0.078 4.258
C2 #8 C4 #10 1 1 0 1.523 1.508 0.015 0.071 4.258
C2 #8 H5 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #9 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #9 H7 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C3 #9 H8 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #10 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #10 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #11 C12 #12 37 37 0 1.398 1.374 0.024 0.221 5.573
C11 #11 C16 #16 37 37 0 1.402 1.374 0.028 0.288 5.573
C12 #12 C13 #13 37 37 0 1.389 1.374 0.015 0.087 5.573
C13 #13 C14 #14 37 37 0 1.393 1.374 0.019 0.137 5.573
C13 #13 H13 #29 37 5 0 1.086 1.084 0.002 0.002 5.306
C14 #14 C15 #15 37 37 0 1.395 1.374 0.021 0.176 5.573
C14 #14 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C15 #15 C16 #16 37 37 0 1.398 1.374 0.024 0.212 5.573
C15 #15 H15 #31 37 5 0 1.088 1.084 0.004 0.006 5.306
C16 #16 H16 #32 37 5 0 1.089 1.084 0.005 0.009 5.306
TOTAL BOND STRAIN ENERGY = 5.4678
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 108.341 109.688 -1.347 0.060 1.501
O1 P1 #1 O3 6 25 32 0 105.056 109.688 -4.632 0.729 1.501
O1 P1 #1 C1 6 25 1 0 102.830 98.288 4.542 0.610 1.394
O2 P1 #1 O3 32 25 32 0 125.387 122.857 2.530 0.172 1.248
O2 P1 #1 C1 32 25 1 0 112.159 107.891 4.268 0.459 1.186
O3 P1 #1 C1 32 25 1 0 100.704 107.891 -7.187 1.410 1.186
P1 O1 #2 H1 25 6 24 0 105.048 118.533 -13.485 2.648 0.607
C12 O12 #5 H12 37 6 29 0 105.181 105.409 -0.228 0.001 0.726
C1 N1 #6 C2 1 34 1 0 118.553 112.251 6.302 0.718 0.862
C1 N1 #6 H3 1 34 36 0 104.497 111.206 -6.709 0.595 0.576
C1 N1 #6 H4 1 34 36 0 100.495 111.206 -10.711 1.557 0.576
C2 N1 #6 H3 1 34 36 0 114.170 111.206 2.964 0.109 0.576
C2 N1 #6 H4 1 34 36 0 114.134 111.206 2.928 0.106 0.576
H3 N1 #6 H4 36 34 36 0 102.973 107.787 -4.814 0.304 0.578
P1 C1 #7 N1 25 1 34 0 106.436 119.271 -12.835 3.065 0.779
P1 C1 #7 C11 25 1 37 0 116.357 113.945 2.412 0.098 0.784
P1 C1 #7 H2 25 1 5 0 103.205 109.486 -6.281 0.440 0.487
N1 C1 #7 C11 34 1 37 0 112.263 111.275 0.988 0.023 1.075
N1 C1 #7 H2 34 1 5 0 106.063 106.224 -0.161 0.000 0.872
C11 C1 #7 H2 37 1 5 0 111.641 109.491 2.150 0.063 0.627
N1 C2 #8 C3 34 1 1 0 108.000 106.493 1.507 0.058 1.179
N1 C2 #8 C4 34 1 1 0 109.998 106.493 3.505 0.310 1.179
N1 C2 #8 H5 34 1 5 0 107.752 106.224 1.528 0.044 0.872
C3 C2 #8 C4 1 1 1 0 110.942 109.608 1.334 0.033 0.851
C3 C2 #8 H5 1 1 5 0 109.353 110.549 -1.196 0.020 0.636
C4 C2 #8 H5 1 1 5 0 110.701 110.549 0.152 0.000 0.636
C2 C3 #9 H6 1 1 5 0 110.660 110.549 0.111 0.000 0.636
C2 C3 #9 H7 1 1 5 0 110.961 110.549 0.412 0.002 0.636
C2 C3 #9 H8 1 1 5 0 111.532 110.549 0.983 0.013 0.636
H6 C3 #9 H7 5 1 5 0 107.629 108.836 -1.207 0.017 0.516
H6 C3 #9 H8 5 1 5 0 107.958 108.836 -0.878 0.009 0.516
H7 C3 #9 H8 5 1 5 0 107.948 108.836 -0.888 0.009 0.516
C2 C4 #10 H9 1 1 5 0 110.479 110.549 -0.070 0.000 0.636
C2 C4 #10 H10 1 1 5 0 111.683 110.549 1.134 0.018 0.636
C2 C4 #10 H11 1 1 5 0 111.513 110.549 0.964 0.013 0.636
H9 C4 #10 H10 5 1 5 0 107.268 108.836 -1.568 0.028 0.516
H9 C4 #10 H11 5 1 5 0 107.783 108.836 -1.053 0.013 0.516
H10 C4 #10 H11 5 1 5 0 107.926 108.836 -0.910 0.009 0.516
C1 C11 #11 C12 1 37 37 0 120.879 120.419 0.460 0.004 0.803
C1 C11 #11 C16 1 37 37 0 120.857 120.419 0.438 0.003 0.803
C12 C11 #11 C16 37 37 37 0 118.254 119.977 -1.723 0.044 0.669
O12 C12 #12 C11 6 37 37 0 119.704 116.495 3.209 0.214 0.968
O12 C12 #12 C13 6 37 37 0 118.419 116.495 1.924 0.077 0.968
C11 C12 #12 C13 37 37 37 0 121.874 119.977 1.897 0.052 0.669
C12 C13 #13 C14 37 37 37 0 119.259 119.977 -0.718 0.008 0.669
C12 C13 #13 H13 37 37 5 0 120.403 120.571 -0.168 0.000 0.563
C14 C13 #13 H13 37 37 5 0 120.332 120.571 -0.239 0.001 0.563
C13 C14 #14 C15 37 37 37 0 120.003 119.977 0.026 0.000 0.669
C13 C14 #14 H14 37 37 5 0 119.965 120.571 -0.606 0.005 0.563
C15 C14 #14 H14 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C14 C15 #15 C16 37 37 37 0 120.245 119.977 0.268 0.001 0.669
C14 C15 #15 H15 37 37 5 0 119.802 120.571 -0.769 0.007 0.563
C16 C15 #15 H15 37 37 5 0 119.951 120.571 -0.620 0.005 0.563
C11 C16 #16 C15 37 37 37 0 120.337 119.977 0.360 0.002 0.669
C11 C16 #16 H16 37 37 5 0 120.812 120.571 0.241 0.001 0.563
C15 C16 #16 H16 37 37 5 0 118.848 120.571 -1.723 0.037 0.563
TOTAL ANGLE STRAIN ENERGY = 14.2276
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 108.341 -1.347 -0.009 0.009 0.300
O2 P1 #1 O1 32 25 6 0 108.341 -1.347 -0.017 0.017 0.300
O1 P1 #1 O3 6 25 32 0 105.056 -4.632 -0.009 0.030 0.300
O3 P1 #1 O1 32 25 6 0 105.056 -4.632 0.003 -0.010 0.300
O1 P1 #1 C1 6 25 1 0 102.830 4.542 -0.009 -0.029 0.300
C1 P1 #1 O1 1 25 6 0 102.830 4.542 0.119 0.407 0.300
O2 P1 #1 O3 32 25 32 0 125.387 2.530 -0.017 -0.033 0.300
O3 P1 #1 O2 32 25 32 0 125.387 2.530 0.003 0.005 0.300
O2 P1 #1 C1 32 25 1 0 112.159 4.268 -0.017 -0.055 0.300
C1 P1 #1 O2 1 25 32 0 112.159 4.268 0.119 0.382 0.300
O3 P1 #1 C1 32 25 1 0 100.704 -7.187 0.003 -0.016 0.300
C1 P1 #1 O3 1 25 32 0 100.704 -7.187 0.119 -0.644 0.300
P1 O1 #2 H1 25 6 24 0 105.048 -13.485 -0.009 0.102 0.350
H1 O1 #2 P1 24 6 25 0 105.048 -13.485 0.001 -0.001 0.050
C12 O12 #5 H12 37 6 29 0 105.181 -0.228 -0.009 0.001 0.241
H12 O12 #5 C12 29 6 37 0 105.181 -0.228 0.021 -0.002 0.130
C1 N1 #6 C2 1 34 1 0 118.553 6.302 0.058 0.187 0.202
C2 N1 #6 C1 1 34 1 0 118.553 6.302 -0.010 -0.031 0.202
C1 N1 #6 H3 1 34 36 0 104.497 -6.709 0.058 -0.157 0.160
H3 N1 #6 C1 36 34 1 0 104.497 -6.709 0.003 0.000 -0.009
C1 N1 #6 H4 1 34 36 0 100.495 -10.711 0.058 -0.251 0.160
H4 N1 #6 C1 36 34 1 0 100.495 -10.711 0.025 0.006 -0.009
C2 N1 #6 H3 1 34 36 0 114.170 2.964 -0.010 -0.012 0.160
H3 N1 #6 C2 36 34 1 0 114.170 2.964 0.003 0.000 -0.009
C2 N1 #6 H4 1 34 36 0 114.134 2.928 -0.010 -0.011 0.160
H4 N1 #6 C2 36 34 1 0 114.134 2.928 0.025 -0.002 -0.009
H3 N1 #6 H4 36 34 36 0 102.973 -4.814 0.003 -0.003 0.087
H4 N1 #6 H3 36 34 36 0 102.973 -4.814 0.025 -0.026 0.087
P1 C1 #7 N1 25 1 34 0 106.436 -12.835 0.119 -1.917 0.500
N1 C1 #7 P1 34 1 25 0 106.436 -12.835 0.058 -0.564 0.300
P1 C1 #7 C11 25 1 37 0 116.357 2.412 0.119 0.360 0.500
C11 C1 #7 P1 37 1 25 0 116.357 2.412 0.020 0.037 0.300
P1 C1 #7 H2 25 1 5 0 103.205 -6.281 0.119 -0.657 0.350
H2 C1 #7 P1 5 1 25 0 103.205 -6.281 0.002 -0.001 0.050
N1 C1 #7 C11 34 1 37 0 112.263 0.988 0.058 0.043 0.300
C11 C1 #7 N1 37 1 34 0 112.263 0.988 0.020 0.015 0.300
N1 C1 #7 H2 34 1 5 0 106.063 -0.161 0.058 -0.008 0.342
H2 C1 #7 N1 5 1 34 0 106.063 -0.161 0.002 0.000 -0.003
C11 C1 #7 H2 37 1 5 0 111.641 2.150 0.020 0.031 0.287
H2 C1 #7 C11 5 1 37 0 111.641 2.150 0.002 0.001 0.074
N1 C2 #8 C3 34 1 1 0 108.000 1.507 -0.010 -0.016 0.436
C3 C2 #8 N1 1 1 34 0 108.000 1.507 0.016 0.014 0.236
N1 C2 #8 C4 34 1 1 0 109.998 3.505 -0.010 -0.037 0.436
C4 C2 #8 N1 1 1 34 0 109.998 3.505 0.015 0.032 0.236
N1 C2 #8 H5 34 1 5 0 107.752 1.528 -0.010 -0.013 0.342
H5 C2 #8 N1 5 1 34 0 107.752 1.528 0.002 0.000 -0.003
C3 C2 #8 C4 1 1 1 0 110.942 1.334 0.016 0.011 0.206
C4 C2 #8 C3 1 1 1 0 110.942 1.334 0.015 0.011 0.206
C3 C2 #8 H5 1 1 5 0 109.353 -1.196 0.016 -0.011 0.227
H5 C2 #8 C3 5 1 1 0 109.353 -1.196 0.002 0.000 0.070
C4 C2 #8 H5 1 1 5 0 110.701 0.152 0.015 0.001 0.227
H5 C2 #8 C4 5 1 1 0 110.701 0.152 0.002 0.000 0.070
C2 C3 #9 H6 1 1 5 0 110.660 0.111 0.016 0.001 0.227
H6 C3 #9 C2 5 1 1 0 110.660 0.111 0.002 0.000 0.070
C2 C3 #9 H7 1 1 5 0 110.961 0.412 0.016 0.004 0.227
H7 C3 #9 C2 5 1 1 0 110.961 0.412 0.003 0.000 0.070
C2 C3 #9 H8 1 1 5 0 111.532 0.983 0.016 0.009 0.227
H8 C3 #9 C2 5 1 1 0 111.532 0.983 0.003 0.000 0.070
H6 C3 #9 H7 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115
H7 C3 #9 H6 5 1 5 0 107.629 -1.207 0.003 -0.001 0.115
H6 C3 #9 H8 5 1 5 0 107.958 -0.878 0.002 -0.001 0.115
H8 C3 #9 H6 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
H7 C3 #9 H8 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H8 C3 #9 H7 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
C2 C4 #10 H9 1 1 5 0 110.479 -0.070 0.015 -0.001 0.227
H9 C4 #10 C2 5 1 1 0 110.479 -0.070 0.002 0.000 0.070
C2 C4 #10 H10 1 1 5 0 111.683 1.134 0.015 0.010 0.227
H10 C4 #10 C2 5 1 1 0 111.683 1.134 0.001 0.000 0.070
C2 C4 #10 H11 1 1 5 0 111.513 0.964 0.015 0.008 0.227
H11 C4 #10 C2 5 1 1 0 111.513 0.964 0.003 0.000 0.070
H9 C4 #10 H10 5 1 5 0 107.268 -1.568 0.002 -0.001 0.115
H10 C4 #10 H9 5 1 5 0 107.268 -1.568 0.001 -0.001 0.115
H9 C4 #10 H11 5 1 5 0 107.783 -1.053 0.002 -0.001 0.115
H11 C4 #10 H9 5 1 5 0 107.783 -1.053 0.003 -0.001 0.115
H10 C4 #10 H11 5 1 5 0 107.926 -0.910 0.001 0.000 0.115
H11 C4 #10 H10 5 1 5 0 107.926 -0.910 0.003 -0.001 0.115
C1 C11 #11 C12 1 37 37 0 120.879 0.460 0.020 0.011 0.485
C12 C11 #11 C1 37 37 1 0 120.879 0.460 0.024 0.009 0.311
C1 C11 #11 C16 1 37 37 0 120.857 0.438 0.020 0.011 0.485
C16 C11 #11 C1 37 37 1 0 120.857 0.438 0.028 0.009 0.311
C12 C11 #11 C16 37 37 37 0 118.254 -1.723 0.024 0.043 -0.411
C16 C11 #11 C12 37 37 37 0 118.254 -1.723 0.028 0.049 -0.411
O12 C12 #12 C11 6 37 37 0 119.704 3.209 -0.009 -0.057 0.830
C11 C12 #12 O12 37 37 6 0 119.704 3.209 0.024 0.066 0.339
O12 C12 #12 C13 6 37 37 0 118.419 1.924 -0.009 -0.034 0.830
C13 C12 #12 O12 37 37 6 0 118.419 1.924 0.015 0.024 0.339
C11 C12 #12 C13 37 37 37 0 121.874 1.897 0.024 -0.047 -0.411
C13 C12 #12 C11 37 37 37 0 121.874 1.897 0.015 -0.029 -0.411
C12 C13 #13 C14 37 37 37 0 119.259 -0.718 0.015 0.011 -0.411
C14 C13 #13 C12 37 37 37 0 119.259 -0.718 0.019 0.014 -0.411
C12 C13 #13 H13 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250
H13 C13 #13 C12 5 37 37 0 120.403 -0.168 0.002 0.000 0.279
C14 C13 #13 H13 37 37 5 0 120.332 -0.239 0.019 -0.003 0.250
H13 C13 #13 C14 5 37 37 0 120.332 -0.239 0.002 0.000 0.279
C13 C14 #14 C15 37 37 37 0 120.003 0.026 0.019 -0.001 -0.411
C15 C14 #14 C13 37 37 37 0 120.003 0.026 0.021 -0.001 -0.411
C13 C14 #14 H14 37 37 5 0 119.965 -0.606 0.019 -0.007 0.250
H14 C14 #14 C13 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279
C15 C14 #14 H14 37 37 5 0 120.026 -0.545 0.021 -0.007 0.250
H14 C14 #14 C15 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C14 C15 #15 C16 37 37 37 0 120.245 0.268 0.021 -0.006 -0.411
C16 C15 #15 C14 37 37 37 0 120.245 0.268 0.024 -0.007 -0.411
C14 C15 #15 H15 37 37 5 0 119.802 -0.769 0.021 -0.010 0.250
H15 C15 #15 C14 5 37 37 0 119.802 -0.769 0.004 -0.002 0.279
C16 C15 #15 H15 37 37 5 0 119.951 -0.620 0.024 -0.009 0.250
H15 C15 #15 C16 5 37 37 0 119.951 -0.620 0.004 -0.002 0.279
C11 C16 #16 C15 37 37 37 0 120.337 0.360 0.028 -0.010 -0.411
C15 C16 #16 C11 37 37 37 0 120.337 0.360 0.024 -0.009 -0.411
C11 C16 #16 H16 37 37 5 0 120.812 0.241 0.028 0.004 0.250
H16 C16 #16 C11 5 37 37 0 120.812 0.241 0.005 0.001 0.279
C15 C16 #16 H16 37 37 5 0 118.848 -1.723 0.024 -0.025 0.250
H16 C16 #16 C15 5 37 37 0 118.848 -1.723 0.005 -0.006 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.8042
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C11 C12 C16 #16 1 37 37 37 1.034 0.001 0.040
C1 C11 C16 C12 #12 1 37 37 37 -1.034 0.001 0.040
C12 C11 C16 C1 #7 37 37 37 1 1.007 0.001 0.040
O12 C12 C11 C13 #13 6 37 37 37 -0.551 0.000 0.048
O12 C12 C13 C11 #11 6 37 37 37 0.544 0.000 0.048
C11 C12 C13 O12 #5 37 37 37 6 -0.563 0.000 0.048
C12 C13 C14 H13 #29 37 37 37 5 0.819 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 -0.828 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.828 0.000 0.015
C13 C14 C15 H14 #30 37 37 37 5 0.732 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 -0.731 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 0.732 0.000 0.015
C14 C15 C16 H15 #31 37 37 37 5 0.373 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 -0.371 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 0.371 0.000 0.015
C11 C16 C15 H16 #32 37 37 37 5 -0.588 0.000 0.015
C11 C16 H16 C15 #15 37 37 5 37 0.591 0.000 0.015
C15 C16 H16 C11 #11 37 37 5 37 -0.579 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0054
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #7 N1 #6 C2 25 1 34 1 0 -149.411 0.129 0.000 0.000 0.250
P1 C1 #7 N1 #6 H3 25 1 34 36 0 82.115 0.075 0.000 0.000 0.250
P1 C1 #7 N1 #6 H4 25 1 34 36 0 -24.367 0.161 0.000 0.000 0.250
P1 C1 #7 C11 #11 C12 25 1 37 37 0 -70.058 0.014 0.000 0.000 0.200
P1 C1 #7 C11 #11 C16 25 1 37 37 0 111.147 0.189 0.000 0.000 0.200
O1 P1 #1 C1 #7 N1 6 25 1 34 0 -85.249 0.113 0.000 0.000 0.300
O1 P1 #1 C1 #7 C11 6 25 1 37 0 40.693 0.070 0.000 0.000 0.300
O1 P1 #1 C1 #7 H2 6 25 1 5 0 163.310 0.089 0.000 0.000 0.495
O2 P1 #1 O1 #2 H1 32 25 6 24 0 -59.247 -6.912 -5.891 -3.332 0.290
O2 P1 #1 C1 #7 N1 32 25 1 34 0 158.570 0.085 0.000 0.000 0.300
O2 P1 #1 C1 #7 C11 32 25 1 37 0 -75.488 0.047 0.000 0.000 0.300
O2 P1 #1 C1 #7 H2 32 25 1 5 0 47.129 -0.046 0.000 -0.130 0.214
O3 P1 #1 O1 #2 H1 32 25 6 24 0 76.886 -6.721 -5.891 -3.332 0.290
O3 P1 #1 C1 #7 N1 32 25 1 34 0 23.062 0.203 0.000 0.000 0.300
O3 P1 #1 C1 #7 C11 32 25 1 37 0 149.005 0.158 0.000 0.000 0.300
O3 P1 #1 C1 #7 H2 32 25 1 5 0 -88.378 -0.032 0.000 -0.130 0.214
O12 C12 #12 C11 #11 C1 6 37 37 1 0 2.560 0.014 0.000 7.000 0.000
O12 C12 #12 C11 #11 C16 6 37 37 37 0 -178.614 0.004 0.000 7.000 0.000
O12 C12 #12 C13 #13 C14 6 37 37 37 0 179.145 0.002 0.000 7.000 0.000
O12 C12 #12 C13 #13 H13 6 37 37 5 0 0.094 0.000 0.000 7.000 0.000
N1 C1 #7 C11 #11 C12 34 1 37 37 0 52.901 0.007 0.000 0.000 0.200
N1 C1 #7 C11 #11 C16 34 1 37 37 0 -125.895 0.195 0.000 0.000 0.200
N1 C2 #8 C3 #9 H6 34 1 1 5 0 179.302 0.000 0.692 -0.530 0.278
N1 C2 #8 C3 #9 H7 34 1 1 5 0 59.892 0.123 0.692 -0.530 0.278
N1 C2 #8 C3 #9 H8 34 1 1 5 0 -60.499 0.115 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H9 34 1 1 5 0 177.655 0.000 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H10 34 1 1 5 0 -63.038 0.084 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H11 34 1 1 5 0 57.811 0.152 0.692 -0.530 0.278
C1 P1 #1 O1 #2 H1 1 25 6 24 0 -178.131 0.002 0.000 0.000 0.650
C1 N1 #6 C2 #8 C3 1 34 1 1 0 -161.749 0.053 0.000 0.000 0.250
C1 N1 #6 C2 #8 C4 1 34 1 1 0 77.040 0.047 0.000 0.000 0.250
C1 N1 #6 C2 #8 H5 1 34 1 5 0 -43.722 0.042 0.000 0.000 0.247
C1 C11 #11 C12 #12 C13 1 37 37 37 0 -176.792 0.022 0.000 7.000 0.000
C1 C11 #11 C16 #16 C15 1 37 37 37 0 177.620 0.012 0.000 7.000 0.000
C1 C11 #11 C16 #16 H16 1 37 37 5 0 -3.064 0.020 0.000 7.000 0.000
C2 N1 #6 C1 #7 C11 1 34 1 37 0 82.206 0.075 0.000 0.000 0.250
C2 N1 #6 C1 #7 H2 1 34 1 5 0 -39.973 0.062 0.000 0.000 0.247
C3 C2 #8 N1 #6 H3 1 1 34 36 0 -37.929 0.056 0.000 0.000 0.187
C3 C2 #8 N1 #6 H4 1 1 34 36 0 80.150 0.047 0.000 0.000 0.187
C3 C2 #8 C4 #10 H9 1 1 1 5 0 58.223 0.033 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H10 1 1 1 5 0 177.530 0.000 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H11 1 1 1 5 0 -61.621 -0.016 0.639 -0.630 0.264
C4 C2 #8 N1 #6 H3 1 1 34 36 0 -159.140 0.050 0.000 0.000 0.187
C4 C2 #8 N1 #6 H4 1 1 34 36 0 -41.061 0.042 0.000 0.000 0.187
C4 C2 #8 C3 #9 H6 1 1 1 5 0 -60.076 0.006 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H7 1 1 1 5 0 -179.486 0.000 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H8 1 1 1 5 0 60.123 0.005 0.639 -0.630 0.264
C11 C1 #7 N1 #6 H3 37 1 34 36 0 -46.269 0.031 0.000 0.000 0.250
C11 C1 #7 N1 #6 H4 37 1 34 36 0 -152.750 0.107 0.000 0.000 0.250
C11 C12 #12 O12 #5 H12 37 37 6 29 0 67.887 2.404 0.000 2.801 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 -1.496 0.005 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.453 0.001 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.118 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 H15 37 37 37 5 0 179.452 0.001 0.000 7.000 0.000
C12 C11 #11 C1 #7 H2 37 37 1 5 0 171.853 0.009 0.000 -0.420 0.391
C12 C11 #11 C16 #16 C15 37 37 37 37 0 -1.206 0.003 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 178.109 0.008 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.107 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.049 0.002 0.000 7.000 0.000
C13 C12 #12 O12 #5 H12 37 37 6 29 0 -112.739 2.383 0.000 2.801 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 2.034 0.009 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 37 37 37 0 0.683 0.001 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 -178.887 0.003 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 37 37 37 5 0 -179.447 0.001 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 179.158 0.002 0.000 7.000 0.000
C16 C11 #11 C1 #7 H2 37 37 1 5 0 -6.943 0.372 0.000 -0.420 0.391
C16 C15 #15 C14 #14 H14 37 37 37 5 0 179.838 0.000 0.000 7.000 0.000
H2 C1 #7 N1 #6 H3 5 1 34 36 0 -168.448 0.023 0.000 0.000 0.259
H2 C1 #7 N1 #6 H4 5 1 34 36 0 85.071 0.096 0.000 0.000 0.259
H3 N1 #6 C2 #8 H5 36 34 1 5 0 80.098 0.065 0.000 0.000 0.259
H4 N1 #6 C2 #8 H5 36 34 1 5 0 -161.823 0.054 0.000 0.000 0.259
H5 C2 #8 C3 #9 H6 5 1 1 5 0 62.307 -0.878 0.284 -1.386 0.314
H5 C2 #8 C3 #9 H7 5 1 1 5 0 -57.103 -0.756 0.284 -1.386 0.314
H5 C2 #8 C3 #9 H8 5 1 1 5 0 -177.494 -0.001 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H9 5 1 1 5 0 -63.373 -0.900 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H10 5 1 1 5 0 55.933 -0.726 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H11 5 1 1 5 0 176.782 -0.002 0.284 -1.386 0.314
H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 0.268 0.000 0.000 7.000 0.000
H15 C15 #15 C16 #16 H16 5 37 37 5 0 0.123 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -8.8092
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-88.231 25.701 59.857 -34.156 -105.016 -8.916
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O12 #5 P1 #1 3.394 -0.099 0.347 -0.446 -60.134 3.651 0.138
O12 #5 O1 #2 2.574 1.865 3.103 -1.239 51.980 3.558 0.076
O12 #5 O3 #4 3.995 -0.057 0.019 -0.076 41.533 3.590 0.076
N1 #6 O1 #2 3.422 -0.037 0.218 -0.255 50.117 3.742 0.071
N1 #6 O2 #3 4.056 -0.061 0.028 -0.089 52.201 3.767 0.072
N1 #6 O3 #4 2.711 1.872 3.082 -1.211 77.649 3.767 0.072
N1 #6 O12 #5 2.885 0.758 1.527 -0.769 54.592 3.742 0.071
C1 #7 O12 #5 2.851 0.949 1.780 -0.831 -29.553 3.771 0.068
C2 #8 P1 #1 4.120 -0.113 0.053 -0.166 35.189 3.842 0.131
C2 #8 O3 #4 3.939 -0.065 0.043 -0.108 -39.781 3.795 0.069
C2 #8 O12 #5 3.990 -0.061 0.033 -0.094 -22.014 3.771 0.068
C3 #9 C1 #7 3.849 -0.067 0.091 -0.157 0.000 3.938 0.068
C4 #10 P1 #1 4.473 -0.079 0.018 -0.096 0.000 3.842 0.131
C4 #10 O3 #4 4.078 -0.059 0.027 -0.086 0.000 3.795 0.069
C4 #10 C1 #7 3.231 0.250 0.740 -0.490 0.000 3.938 0.068
C11 #11 O1 #2 3.136 0.399 0.947 -0.548 8.652 3.936 0.063
C11 #11 O2 #3 3.576 -0.022 0.226 -0.248 9.364 3.955 0.064
C11 #11 O3 #4 3.970 -0.064 0.061 -0.126 8.447 3.955 0.064
C11 #11 C2 #8 3.321 0.282 0.785 -0.503 -5.333 4.075 0.067
C11 #11 C3 #9 4.430 -0.054 0.022 -0.077 0.000 4.075 0.067
C11 #11 C4 #10 4.285 -0.061 0.035 -0.096 0.000 4.075 0.067
C12 #12 P1 #1 3.535 0.015 0.567 -0.552 6.712 3.995 0.125
C12 #12 O1 #2 3.070 0.560 1.188 -0.627 -6.771 3.936 0.063
C12 #12 O2 #3 4.372 -0.049 0.017 -0.067 -5.886 3.955 0.064
C12 #12 O3 #4 4.476 -0.044 0.013 -0.057 -5.750 3.955 0.064
C12 #12 N1 #6 3.047 1.033 1.897 -0.865 -6.011 4.055 0.068
C12 #12 C2 #8 3.935 -0.063 0.104 -0.167 3.458 4.075 0.067
C12 #12 C3 #9 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067
C13 #13 P1 #1 4.819 -0.062 0.011 -0.073 -11.983 3.995 0.125
C13 #13 O1 #2 4.196 -0.055 0.027 -0.082 9.047 3.936 0.063
C13 #13 N1 #6 4.343 -0.059 0.028 -0.087 10.272 4.055 0.068
C13 #13 C1 #7 3.814 -0.052 0.153 -0.205 -6.251 4.075 0.067
C14 #14 O12 #5 3.640 -0.041 0.167 -0.209 5.392 3.936 0.063
C14 #14 C1 #7 4.314 -0.060 0.032 -0.092 -7.379 4.075 0.067
C14 #14 C11 #11 2.808 3.778 5.575 -1.796 1.876 4.193 0.068
C15 #15 O12 #5 4.137 -0.058 0.033 -0.090 6.335 3.936 0.063
C15 #15 C1 #7 3.813 -0.052 0.154 -0.205 -6.252 4.075 0.067
C15 #15 C12 #12 2.769 4.322 6.283 -1.962 -1.093 4.193 0.068
C16 #16 P1 #1 3.928 -0.124 0.154 -0.278 -10.998 3.995 0.125
C16 #16 O1 #2 4.294 -0.051 0.020 -0.071 8.844 3.936 0.063
C16 #16 O2 #3 4.139 -0.060 0.036 -0.096 11.297 3.955 0.064
C16 #16 O12 #5 3.656 -0.045 0.158 -0.203 5.367 3.936 0.063
C16 #16 N1 #6 3.656 -0.020 0.247 -0.267 9.133 4.055 0.068
C16 #16 C2 #8 4.083 -0.066 0.065 -0.131 -6.062 4.075 0.067
C16 #16 C13 #13 2.796 3.945 5.793 -1.847 1.969 4.193 0.068
H2 #18 O1 #2 3.648 -0.028 0.011 -0.038 0.000 3.325 0.035
H2 #18 O2 #3 2.926 0.023 0.195 -0.172 0.000 3.368 0.034
H2 #18 O3 #4 3.051 -0.013 0.118 -0.131 0.000 3.368 0.034
H2 #18 C2 #8 2.677 0.487 0.869 -0.382 0.000 3.599 0.028
H2 #18 C4 #10 2.833 0.218 0.484 -0.265 0.000 3.599 0.028
H2 #18 C12 #12 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025
H2 #18 C15 #15 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025
H2 #18 C16 #16 2.639 0.928 1.440 -0.511 0.000 3.793 0.025
H3 #19 P1 #1 3.066 -0.064 0.104 -0.169 42.130 3.174 0.067
H3 #19 O12 #5 2.074 0.041 0.158 -0.117 -37.464 2.469 0.019
H3 #19 C3 #9 2.534 0.336 0.685 -0.349 0.000 3.276 0.033
H3 #19 C4 #10 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033
H3 #19 C11 #11 2.573 0.439 0.822 -0.383 -6.132 3.403 0.031
H3 #19 C12 #12 2.575 0.434 0.815 -0.381 4.697 3.403 0.031
H3 #19 H2 #18 2.927 -0.020 0.011 -0.031 0.000 2.792 0.021
H4 #20 P1 #1 2.487 0.561 1.215 -0.654 51.740 3.174 0.067
H4 #20 O3 #4 1.886 0.260 0.488 -0.228 -73.322 2.494 0.019
H4 #20 C3 #9 2.859 0.017 0.178 -0.160 0.000 3.276 0.033
H4 #20 C4 #10 2.601 0.224 0.519 -0.296 0.000 3.276 0.033
H4 #20 C11 #11 3.298 -0.030 0.047 -0.077 -4.804 3.403 0.031
H4 #20 H2 #18 2.475 0.002 0.094 -0.093 0.000 2.792 0.021
H5 #21 C1 #7 2.707 0.422 0.777 -0.355 0.000 3.599 0.028
H5 #21 C11 #11 2.975 0.202 0.439 -0.237 0.000 3.793 0.025
H5 #21 C12 #12 3.640 -0.023 0.041 -0.064 0.000 3.793 0.025
H5 #21 C16 #16 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025
H5 #21 H2 #18 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #21 H3 #19 2.567 -0.013 0.060 -0.073 0.000 2.792 0.021
H6 #22 N1 #6 3.386 -0.026 0.057 -0.083 0.000 3.563 0.030
H6 #22 C4 #10 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H6 #22 H5 #21 2.511 0.040 0.168 -0.129 0.000 2.970 0.022
H7 #23 N1 #6 2.681 0.444 0.820 -0.375 0.000 3.563 0.030
H7 #23 C4 #10 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H7 #23 H3 #19 2.370 0.034 0.157 -0.123 0.000 2.792 0.021
H7 #23 H5 #21 2.482 0.053 0.192 -0.139 0.000 2.970 0.022
H8 #24 N1 #6 2.694 0.415 0.779 -0.363 0.000 3.563 0.030
H8 #24 C4 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H8 #24 H3 #19 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021
H8 #24 H4 #20 2.721 -0.021 0.029 -0.050 0.000 2.792 0.021
H8 #24 H5 #21 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H9 #25 N1 #6 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H9 #25 C3 #9 2.748 0.343 0.666 -0.323 0.000 3.599 0.028
H9 #25 H5 #21 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H9 #25 H6 #22 2.549 0.024 0.141 -0.117 0.000 2.970 0.022
H9 #25 H8 #24 3.108 -0.020 0.012 -0.032 0.000 2.970 0.022
H10 #26 N1 #6 2.752 0.307 0.624 -0.317 0.000 3.563 0.030
H10 #26 C1 #7 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H10 #26 C3 #9 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H10 #26 C11 #11 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H10 #26 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H10 #26 H4 #20 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021
H10 #26 H5 #21 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H11 #27 O3 #4 3.687 -0.027 0.011 -0.038 0.000 3.368 0.034
H11 #27 N1 #6 2.710 0.384 0.734 -0.350 0.000 3.563 0.030
H11 #27 C1 #7 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H11 #27 C3 #9 2.791 0.275 0.567 -0.292 0.000 3.599 0.028
H11 #27 H4 #20 2.422 0.015 0.122 -0.107 0.000 2.792 0.021
H11 #27 H5 #21 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H11 #27 H6 #22 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H11 #27 H8 #24 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H12 #28 P1 #1 2.792 0.019 0.328 -0.309 61.571 3.174 0.067
H12 #28 O1 #2 1.660 1.010 1.498 -0.487 -67.385 2.469 0.019
H12 #28 N1 #6 3.132 -0.033 0.056 -0.089 -42.552 3.252 0.035
H12 #28 C1 #7 2.843 0.023 0.190 -0.166 33.392 3.276 0.033
H12 #28 C11 #11 2.627 0.327 0.662 -0.335 -6.007 3.403 0.031
H12 #28 C13 #13 2.925 0.034 0.201 -0.168 -5.651 3.403 0.031
H12 #28 H1 #17 2.472 -0.018 0.044 -0.062 29.626 2.614 0.022
H12 #28 H3 #19 2.472 -0.018 0.044 -0.062 26.659 2.614 0.022
H13 #29 O12 #5 2.603 0.298 0.644 -0.345 -7.498 3.325 0.035
H13 #29 C11 #11 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025
H13 #29 C15 #15 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025
H13 #29 C16 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #30 C11 #11 3.896 -0.024 0.017 -0.041 -1.812 3.793 0.025
H14 #30 C12 #12 3.387 -0.002 0.100 -0.103 0.897 3.793 0.025
H14 #30 C16 #16 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H14 #30 H13 #29 2.484 0.052 0.190 -0.138 2.211 2.970 0.022
H15 #31 C11 #11 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025
H15 #31 C12 #12 3.857 -0.024 0.020 -0.044 1.052 3.793 0.025
H15 #31 C13 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H15 #31 H14 #30 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H16 #32 C1 #7 2.756 0.330 0.646 -0.317 8.608 3.599 0.028
H16 #32 C12 #12 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025
H16 #32 C13 #13 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H16 #32 C14 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H16 #32 H2 #18 2.412 0.097 0.264 -0.166 0.000 2.970 0.022
H16 #32 H15 #31 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COXBAS
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 4
PI PAIR ON O OR S 3
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 S1 #2 15 S2 #3 15 S3 #4 15
O1 #5 32 O2 #6 6 O3 #7 6 C1 #8 1
C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1
H1 #13 5 H21 #14 5 H22 #15 5 H32 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5
H52 #21 5 H53 #22 5 H2 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 S1 #2 S S2 #3 S S3 #4 S
O1 #5 OP O2 #6 OPO2 O3 #7 OPO2 C1 #8 CR
C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR
H1 #13 HC H21 #14 HC H22 #15 HC H32 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC
H52 #21 HC H53 #22 HC H2 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.242 S1 #2 -0.460 S2 #3 -0.460 S3 #4 -0.460
O1 #5 -0.700 O2 #6 -0.551 O3 #7 -0.551 C1 #8 0.460
C2 #9 0.460 C3 #10 0.460 C4 #11 0.280 C5 #12 0.280
H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -5.38669
Bond Stretching 0.19678
Angle Bending 13.79831
Out-of-Plane Bending 0.00000
Stretch-Bend -0.92494
Bond Torsion
Rotatable Bonds 0.29764
Ring Bonds 2.92271
Total Torsion 3.22035
Nonbonded
vdW Repulsion 26.75025
vdW Attraction -20.92851
Net vdW 5.82174
Electrostatic -27.49893
RMS gradient = 1.63E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #5 25 32 0 1.502 1.510 -0.008 0.034 8.296
P1 #1 O2 #6 25 6 0 1.620 1.630 -0.010 0.040 5.243
P1 #1 O3 #7 25 6 0 1.619 1.630 -0.011 0.050 5.243
P1 #1 C1 #8 25 1 0 1.796 1.810 -0.014 0.041 2.980
S1 #2 C1 #8 15 1 0 1.806 1.805 0.001 0.000 2.893
S1 #2 C2 #9 15 1 0 1.805 1.805 0.000 0.000 2.893
S2 #3 C2 #9 15 1 0 1.800 1.805 -0.005 0.006 2.893
S2 #3 C3 #10 15 1 0 1.800 1.805 -0.005 0.006 2.893
S3 #4 C1 #8 15 1 0 1.807 1.805 0.002 0.001 2.893
S3 #4 C3 #10 15 1 0 1.805 1.805 0.000 0.000 2.893
O2 #6 C4 #11 6 1 0 1.415 1.418 -0.003 0.003 5.047
O3 #7 C5 #12 6 1 0 1.413 1.418 -0.005 0.009 5.047
C1 #8 H1 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #9 H21 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #9 H22 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C3 #10 H32 #16 1 5 0 1.090 1.093 -0.003 0.003 4.766
C3 #10 H2 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #11 H41 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H51 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H52 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #12 H53 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.1968
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 32 25 6 0 112.297 109.688 2.609 0.220 1.501
O1 P1 #1 O3 32 25 6 0 111.904 109.688 2.216 0.159 1.501
O1 P1 #1 C1 32 25 1 0 116.711 107.891 8.820 1.898 1.186
O2 P1 #1 O3 6 25 6 0 102.143 99.311 2.832 0.305 1.769
O2 P1 #1 C1 6 25 1 0 105.185 98.288 6.897 1.384 1.394
O3 P1 #1 C1 6 25 1 0 107.382 98.288 9.094 2.367 1.394
C1 S1 #2 C2 1 15 1 0 101.073 97.335 3.738 0.494 1.654
C2 S2 #3 C3 1 15 1 0 98.878 97.335 1.543 0.085 1.654
C1 S3 #4 C3 1 15 1 0 101.355 97.335 4.020 0.569 1.654
P1 O2 #6 C4 25 6 1 0 116.746 115.581 1.165 0.032 1.095
P1 O3 #7 C5 25 6 1 0 120.326 115.581 4.745 0.523 1.095
P1 C1 #8 S1 25 1 15 0 112.525 103.308 9.217 1.845 1.059
P1 C1 #8 S3 25 1 15 0 112.527 103.308 9.219 1.846 1.059
P1 C1 #8 H1 25 1 5 0 106.458 109.486 -3.028 0.100 0.487
S1 C1 #8 S3 15 1 15 0 114.386 111.896 2.490 0.153 1.147
S1 C1 #8 H1 15 1 5 0 105.345 109.609 -4.264 0.236 0.576
S3 C1 #8 H1 15 1 5 0 104.663 109.609 -4.946 0.320 0.576
S1 C2 #9 S2 15 1 15 0 112.278 111.896 0.382 0.004 1.147
S1 C2 #9 H21 15 1 5 0 106.709 109.609 -2.900 0.108 0.576
S1 C2 #9 H22 15 1 5 0 112.628 109.609 3.019 0.113 0.576
S2 C2 #9 H21 15 1 5 0 106.921 109.609 -2.688 0.093 0.576
S2 C2 #9 H22 15 1 5 0 111.838 109.609 2.229 0.062 0.576
H21 C2 #9 H22 5 1 5 0 105.949 108.836 -2.887 0.096 0.516
S2 C3 #10 S3 15 1 15 0 112.603 111.896 0.707 0.013 1.147
S2 C3 #10 H32 15 1 5 0 111.757 109.609 2.148 0.057 0.576
S2 C3 #10 H2 15 1 5 0 106.823 109.609 -2.786 0.100 0.576
S3 C3 #10 H32 15 1 5 0 112.686 109.609 3.077 0.117 0.576
S3 C3 #10 H2 15 1 5 0 106.601 109.609 -3.008 0.117 0.576
H32 C3 #10 H2 5 1 5 0 105.810 108.836 -3.026 0.106 0.516
O2 C4 #11 H41 6 1 5 0 108.667 108.577 0.090 0.000 0.781
O2 C4 #11 H42 6 1 5 0 109.905 108.577 1.328 0.030 0.781
O2 C4 #11 H43 6 1 5 0 110.456 108.577 1.879 0.060 0.781
H41 C4 #11 H42 5 1 5 0 108.884 108.836 0.048 0.000 0.516
H41 C4 #11 H43 5 1 5 0 108.895 108.836 0.059 0.000 0.516
H42 C4 #11 H43 5 1 5 0 109.995 108.836 1.159 0.015 0.516
O3 C5 #12 H51 6 1 5 0 108.514 108.577 -0.063 0.000 0.781
O3 C5 #12 H52 6 1 5 0 109.991 108.577 1.414 0.034 0.781
O3 C5 #12 H53 6 1 5 0 111.312 108.577 2.735 0.126 0.781
H51 C5 #12 H52 5 1 5 0 108.545 108.836 -0.291 0.001 0.516
H51 C5 #12 H53 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
H52 C5 #12 H53 5 1 5 0 109.828 108.836 0.992 0.011 0.516
TOTAL ANGLE STRAIN ENERGY = 13.7983
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 32 25 6 0 112.297 2.609 -0.008 -0.015 0.300
O2 P1 #1 O1 6 25 32 0 112.297 2.609 -0.010 -0.020 0.300
O1 P1 #1 O3 32 25 6 0 111.904 2.216 -0.008 -0.013 0.300
O3 P1 #1 O1 6 25 32 0 111.904 2.216 -0.011 -0.019 0.300
O1 P1 #1 C1 32 25 1 0 116.711 8.820 -0.008 -0.050 0.300
C1 P1 #1 O1 1 25 32 0 116.711 8.820 -0.014 -0.091 0.300
O2 P1 #1 O3 6 25 6 0 102.143 2.832 -0.010 -0.022 0.300
O3 P1 #1 O2 6 25 6 0 102.143 2.832 -0.011 -0.024 0.300
O2 P1 #1 C1 6 25 1 0 105.185 6.897 -0.010 -0.053 0.300
C1 P1 #1 O2 1 25 6 0 105.185 6.897 -0.014 -0.071 0.300
O3 P1 #1 C1 6 25 1 0 107.382 9.094 -0.011 -0.078 0.300
C1 P1 #1 O3 1 25 6 0 107.382 9.094 -0.014 -0.094 0.300
C1 S1 #2 C2 1 15 1 0 101.073 3.738 0.001 0.002 0.125
C2 S1 #2 C1 1 15 1 0 101.073 3.738 0.000 0.000 0.125
C2 S2 #3 C3 1 15 1 0 98.878 1.543 -0.005 -0.003 0.125
C3 S2 #3 C2 1 15 1 0 98.878 1.543 -0.005 -0.003 0.125
C1 S3 #4 C3 1 15 1 0 101.355 4.020 0.002 0.003 0.125
C3 S3 #4 C1 1 15 1 0 101.355 4.020 0.000 0.000 0.125
P1 O2 #6 C4 25 6 1 0 116.746 1.165 -0.010 -0.015 0.500
C4 O2 #6 P1 1 6 25 0 116.746 1.165 -0.003 -0.003 0.300
P1 O3 #7 C5 25 6 1 0 120.326 4.745 -0.011 -0.068 0.500
C5 O3 #7 P1 1 6 25 0 120.326 4.745 -0.005 -0.017 0.300
P1 C1 #8 S1 25 1 15 0 112.525 9.217 -0.014 -0.158 0.500
S1 C1 #8 P1 15 1 25 0 112.525 9.217 0.001 0.016 0.500
P1 C1 #8 S3 25 1 15 0 112.527 9.219 -0.014 -0.158 0.500
S3 C1 #8 P1 15 1 25 0 112.527 9.219 0.002 0.026 0.500
P1 C1 #8 H1 25 1 5 0 106.458 -3.028 -0.014 0.036 0.350
H1 C1 #8 P1 5 1 25 0 106.458 -3.028 0.001 0.000 0.050
S1 C1 #8 S3 15 1 15 0 114.386 2.490 0.001 0.004 0.500
S3 C1 #8 S1 15 1 15 0 114.386 2.490 0.002 0.007 0.500
S1 C1 #8 H1 15 1 5 0 105.345 -4.264 0.001 -0.004 0.255
H1 C1 #8 S1 5 1 15 0 105.345 -4.264 0.001 0.000 0.018
S3 C1 #8 H1 15 1 5 0 104.663 -4.946 0.002 -0.007 0.255
H1 C1 #8 S3 5 1 15 0 104.663 -4.946 0.001 0.000 0.018
S1 C2 #9 S2 15 1 15 0 112.278 0.382 0.000 0.000 0.500
S2 C2 #9 S1 15 1 15 0 112.278 0.382 -0.005 -0.002 0.500
S1 C2 #9 H21 15 1 5 0 106.709 -2.900 0.000 -0.001 0.255
H21 C2 #9 S1 5 1 15 0 106.709 -2.900 0.001 0.000 0.018
S1 C2 #9 H22 15 1 5 0 112.628 3.019 0.000 0.001 0.255
H22 C2 #9 S1 5 1 15 0 112.628 3.019 -0.002 0.000 0.018
S2 C2 #9 H21 15 1 5 0 106.921 -2.688 -0.005 0.009 0.255
H21 C2 #9 S2 5 1 15 0 106.921 -2.688 0.001 0.000 0.018
S2 C2 #9 H22 15 1 5 0 111.838 2.229 -0.005 -0.007 0.255
H22 C2 #9 S2 5 1 15 0 111.838 2.229 -0.002 0.000 0.018
H21 C2 #9 H22 5 1 5 0 105.949 -2.887 0.001 -0.001 0.115
H22 C2 #9 H21 5 1 5 0 105.949 -2.887 -0.002 0.002 0.115
S2 C3 #10 S3 15 1 15 0 112.603 0.707 -0.005 -0.005 0.500
S3 C3 #10 S2 15 1 15 0 112.603 0.707 0.000 0.000 0.500
S2 C3 #10 H32 15 1 5 0 111.757 2.148 -0.005 -0.007 0.255
H32 C3 #10 S2 5 1 15 0 111.757 2.148 -0.003 0.000 0.018
S2 C3 #10 H2 15 1 5 0 106.823 -2.786 -0.005 0.010 0.255
H2 C3 #10 S2 5 1 15 0 106.823 -2.786 0.001 0.000 0.018
S3 C3 #10 H32 15 1 5 0 112.686 3.077 0.000 0.000 0.255
H32 C3 #10 S3 5 1 15 0 112.686 3.077 -0.003 0.000 0.018
S3 C3 #10 H2 15 1 5 0 106.601 -3.008 0.000 0.000 0.255
H2 C3 #10 S3 5 1 15 0 106.601 -3.008 0.001 0.000 0.018
H32 C3 #10 H2 5 1 5 0 105.810 -3.026 -0.003 0.002 0.115
H2 C3 #10 H32 5 1 5 0 105.810 -3.026 0.001 -0.001 0.115
O2 C4 #11 H41 6 1 5 0 108.667 0.090 -0.003 0.000 0.436
H41 C4 #11 O2 5 1 6 0 108.667 0.090 0.000 0.000 0.013
O2 C4 #11 H42 6 1 5 0 109.905 1.328 -0.003 -0.004 0.436
H42 C4 #11 O2 5 1 6 0 109.905 1.328 0.000 0.000 0.013
O2 C4 #11 H43 6 1 5 0 110.456 1.879 -0.003 -0.006 0.436
H43 C4 #11 O2 5 1 6 0 110.456 1.879 0.000 0.000 0.013
H41 C4 #11 H42 5 1 5 0 108.884 0.048 0.000 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.884 0.048 0.000 0.000 0.115
H41 C4 #11 H43 5 1 5 0 108.895 0.059 0.000 0.000 0.115
H43 C4 #11 H41 5 1 5 0 108.895 0.059 0.000 0.000 0.115
H42 C4 #11 H43 5 1 5 0 109.995 1.159 0.000 0.000 0.115
H43 C4 #11 H42 5 1 5 0 109.995 1.159 0.000 0.000 0.115
O3 C5 #12 H51 6 1 5 0 108.514 -0.063 -0.005 0.000 0.436
H51 C5 #12 O3 5 1 6 0 108.514 -0.063 0.000 0.000 0.013
O3 C5 #12 H52 6 1 5 0 109.991 1.414 -0.005 -0.007 0.436
H52 C5 #12 O3 5 1 6 0 109.991 1.414 -0.001 0.000 0.013
O3 C5 #12 H53 6 1 5 0 111.312 2.735 -0.005 -0.014 0.436
H53 C5 #12 O3 5 1 6 0 111.312 2.735 0.000 0.000 0.013
H51 C5 #12 H52 5 1 5 0 108.545 -0.291 0.000 0.000 0.115
H52 C5 #12 H51 5 1 5 0 108.545 -0.291 -0.001 0.000 0.115
H51 C5 #12 H53 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
H53 C5 #12 H51 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
H52 C5 #12 H53 5 1 5 0 109.828 0.992 -0.001 0.000 0.115
H53 C5 #12 H52 5 1 5 0 109.828 0.992 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9249
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O2 #6 C4 #11 H41 25 6 1 5 0 -171.745 0.003 0.000 0.000 0.061
P1 O2 #6 C4 #11 H42 25 6 1 5 0 69.198 0.003 0.000 0.000 0.061
P1 O2 #6 C4 #11 H43 25 6 1 5 0 -52.349 0.002 0.000 0.000 0.061
P1 O3 #7 C5 #12 H51 25 6 1 5 0 -161.596 0.013 0.000 0.000 0.061
P1 O3 #7 C5 #12 H52 25 6 1 5 0 79.801 0.015 0.000 0.000 0.061
P1 O3 #7 C5 #12 H53 25 6 1 5 0 -42.162 0.012 0.000 0.000 0.061
P1 C1 #8 S1 #2 C2 25 1 15 1 0 -67.552 0.015 0.000 0.000 0.400
P1 C1 #8 S3 #4 C3 25 1 15 1 0 68.002 0.017 0.000 0.000 0.400
S1 C1 #8 P1 #1 O1 15 1 25 32 0 67.718 0.012 0.000 0.000 0.300
S1 C1 #8 P1 #1 O2 15 1 25 6 0 -167.065 0.033 0.000 0.000 0.300
S1 C1 #8 P1 #1 O3 15 1 25 6 0 -58.804 0.000 0.000 0.000 0.300
S1 C1 #8 S3 #4 C3 15 1 15 1 0 -62.043 0.001 0.000 0.000 0.400
S1 C2 #9 S2 #3 C3 15 1 15 1 0 70.198 0.028 0.000 0.000 0.400
S2 C2 #9 S1 #2 C1 15 1 15 1 0 -67.066 0.014 0.000 0.000 0.400
S2 C3 #10 S3 #4 C1 15 1 15 1 0 66.075 0.010 0.000 0.000 0.400
S3 C1 #8 P1 #1 O1 15 1 25 32 0 -63.272 0.002 0.000 0.000 0.300
S3 C1 #8 P1 #1 O2 15 1 25 6 0 61.945 0.001 0.000 0.000 0.300
S3 C1 #8 P1 #1 O3 15 1 25 6 0 170.206 0.019 0.000 0.000 0.300
S3 C1 #8 S1 #2 C2 15 1 15 1 0 62.493 0.002 0.000 0.000 0.400
S3 C3 #10 S2 #3 C2 15 1 15 1 0 -69.674 0.025 0.000 0.000 0.400
O1 P1 #1 O2 #6 C4 32 25 6 1 0 -41.341 1.588 1.205 0.914 0.612
O1 P1 #1 O3 #7 C5 32 25 6 1 0 176.557 0.009 1.205 0.914 0.612
O1 P1 #1 C1 #8 H1 32 25 1 5 0 -177.369 0.001 0.000 -0.130 0.214
O2 P1 #1 O3 #7 C5 6 25 6 1 0 56.239 0.008 0.000 0.000 0.777
O2 P1 #1 C1 #8 H1 6 25 1 5 0 -52.152 0.021 0.000 0.000 0.495
O3 P1 #1 O2 #6 C4 6 25 6 1 0 78.703 0.172 0.000 0.000 0.777
O3 P1 #1 C1 #8 H1 6 25 1 5 0 56.110 0.005 0.000 0.000 0.495
C1 P1 #1 O2 #6 C4 1 25 6 1 0 -169.271 0.012 -1.704 -0.452 0.556
C1 P1 #1 O3 #7 C5 1 25 6 1 0 -54.133 -1.635 -1.704 -0.452 0.556
C1 S1 #2 C2 #9 H21 1 15 1 5 0 176.102 0.005 1.143 -0.231 0.447
C1 S1 #2 C2 #9 H22 1 15 1 5 0 60.256 0.681 1.143 -0.231 0.447
C1 S3 #4 C3 #10 H32 1 15 1 5 0 -61.457 0.667 1.143 -0.231 0.447
C1 S3 #4 C3 #10 H2 1 15 1 5 0 -177.100 0.003 1.143 -0.231 0.447
C2 S1 #2 C1 #8 H1 1 15 1 5 0 176.862 0.003 1.143 -0.231 0.447
C2 S2 #3 C3 #10 H32 1 15 1 5 0 58.348 0.705 1.143 -0.231 0.447
C2 S2 #3 C3 #10 H2 1 15 1 5 0 173.634 0.013 1.143 -0.231 0.447
C3 S2 #3 C2 #9 H21 1 15 1 5 0 -173.096 0.015 1.143 -0.231 0.447
C3 S2 #3 C2 #9 H22 1 15 1 5 0 -57.544 0.716 1.143 -0.231 0.447
C3 S3 #4 C1 #8 H1 1 15 1 5 0 -176.812 0.003 1.143 -0.231 0.447
TOTAL TORSION STRAIN ENERGY = 3.2203
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.380 5.822 26.750 -20.929 -27.499 0.298
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 P1 #1 4.312 -0.217 0.126 -0.343 -43.503 4.109 0.236
O1 #5 S1 #2 3.591 0.028 0.575 -0.547 22.025 4.075 0.120
O1 #5 S2 #3 3.995 -0.119 0.155 -0.274 26.437 4.075 0.120
O1 #5 S3 #4 3.547 0.072 0.664 -0.592 22.292 4.075 0.120
O2 #6 S1 #2 4.335 -0.101 0.049 -0.151 14.400 4.057 0.117
O2 #6 S3 #4 3.356 0.364 1.165 -0.800 18.541 4.057 0.117
O3 #7 S1 #2 3.366 0.340 1.124 -0.784 18.484 4.057 0.117
O3 #7 S3 #4 4.369 -0.099 0.045 -0.143 14.290 4.057 0.117
C1 #8 S2 #3 3.413 0.523 1.478 -0.956 -15.217 4.180 0.128
C2 #9 P1 #1 3.423 -0.006 0.550 -0.556 40.978 3.842 0.131
C2 #9 S3 #4 3.400 0.563 1.543 -0.980 -15.275 4.180 0.128
C2 #9 O1 #5 3.212 0.122 0.530 -0.408 -32.777 3.795 0.069
C2 #9 O3 #7 4.123 -0.054 0.021 -0.076 -20.176 3.771 0.068
C3 #10 P1 #1 3.437 -0.017 0.524 -0.541 40.818 3.842 0.131
C3 #10 S1 #2 3.401 0.560 1.537 -0.978 -15.270 4.180 0.128
C3 #10 O1 #5 3.184 0.154 0.587 -0.432 -33.066 3.795 0.069
C3 #10 O2 #6 4.167 -0.052 0.019 -0.071 -19.967 3.771 0.068
C4 #11 S3 #4 4.580 -0.102 0.039 -0.141 -9.238 4.180 0.128
C4 #11 O1 #5 2.980 0.556 1.218 -0.662 -16.109 3.795 0.069
C4 #11 O3 #7 3.172 0.142 0.560 -0.418 -11.929 3.771 0.068
C4 #11 C1 #8 4.043 -0.066 0.048 -0.114 7.838 3.938 0.068
C5 #12 S1 #2 3.819 -0.065 0.398 -0.462 -11.056 4.180 0.128
C5 #12 S3 #4 4.842 -0.079 0.019 -0.098 -8.743 4.180 0.128
C5 #12 O1 #5 3.898 -0.067 0.049 -0.116 -12.365 3.795 0.069
C5 #12 O2 #6 2.999 0.446 1.047 -0.601 -12.607 3.771 0.068
C5 #12 C1 #8 3.195 0.313 0.840 -0.527 9.886 3.938 0.068
C5 #12 C4 #11 3.762 -0.062 0.121 -0.183 6.830 3.938 0.068
H1 #13 S2 #3 4.362 -0.033 0.011 -0.045 0.000 3.929 0.044
H1 #13 O1 #5 3.668 -0.028 0.011 -0.039 0.000 3.368 0.034
H1 #13 O2 #6 2.817 0.061 0.268 -0.208 0.000 3.325 0.035
H1 #13 O3 #7 2.896 0.021 0.194 -0.174 0.000 3.325 0.035
H1 #13 C2 #9 3.735 -0.027 0.017 -0.044 0.000 3.599 0.028
H1 #13 C3 #10 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028
H1 #13 C5 #12 2.820 0.235 0.508 -0.273 0.000 3.599 0.028
H21 #14 C1 #8 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028
H21 #14 C3 #10 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028
H22 #15 P1 #1 3.010 0.032 0.326 -0.294 0.000 3.449 0.061
H22 #15 S3 #4 3.736 -0.039 0.084 -0.124 0.000 3.929 0.044
H22 #15 O1 #5 2.419 0.913 1.498 -0.585 0.000 3.368 0.034
H22 #15 C1 #8 3.000 0.074 0.257 -0.183 0.000 3.599 0.028
H22 #15 C3 #10 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H32 #16 P1 #1 3.038 0.015 0.291 -0.277 0.000 3.449 0.061
H32 #16 S1 #2 3.752 -0.040 0.080 -0.120 0.000 3.929 0.044
H32 #16 O1 #5 2.393 1.031 1.657 -0.626 0.000 3.368 0.034
H32 #16 C1 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028
H32 #16 C2 #9 2.908 0.140 0.364 -0.224 0.000 3.599 0.028
H32 #16 H22 #15 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022
H41 #17 P1 #1 3.514 -0.060 0.048 -0.107 0.000 3.449 0.061
H42 #18 P1 #1 2.902 0.125 0.497 -0.372 0.000 3.449 0.061
H42 #18 O1 #5 2.763 0.128 0.377 -0.249 0.000 3.368 0.034
H43 #19 P1 #1 2.777 0.321 0.816 -0.495 0.000 3.449 0.061
H43 #19 O1 #5 3.107 -0.022 0.095 -0.117 0.000 3.368 0.034
H43 #19 O3 #7 2.814 0.062 0.271 -0.209 0.000 3.325 0.035
H43 #19 C5 #12 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H51 #20 P1 #1 3.524 -0.059 0.046 -0.105 0.000 3.449 0.061
H52 #21 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061
H52 #21 S1 #2 3.257 0.133 0.434 -0.301 0.000 3.929 0.044
H52 #21 O2 #6 3.647 -0.028 0.011 -0.039 0.000 3.325 0.035
H52 #21 C1 #8 2.992 0.078 0.265 -0.186 0.000 3.599 0.028
H52 #21 H1 #13 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H53 #22 P1 #1 2.790 0.295 0.775 -0.480 0.000 3.449 0.061
H53 #22 S1 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044
H53 #22 O2 #6 2.544 0.420 0.820 -0.401 0.000 3.325 0.035
H53 #22 C1 #8 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028
H53 #22 C4 #11 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H53 #22 H1 #13 2.755 -0.015 0.055 -0.070 0.000 2.970 0.022
H2 #23 C1 #8 3.751 -0.026 0.016 -0.043 0.000 3.599 0.028
H2 #23 C2 #9 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COXZEU
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 40
N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 1
H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 28
H5 #13 28 H6 #14 28 H7 #15 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 NC=N
N3 #5 NC=N C1 #6 CGD C2 #7 CSS C3 #8 CR
H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HNCN
H5 #13 HNCN H6 #14 HNCN H7 #15 HNCN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.850
N3 #5 -0.850 C1 #6 0.550 C2 #7 0.732 C3 #8 0.230
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.400
H5 #13 0.400 H6 #14 0.400 H7 #15 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H6 #14 0.000 H7 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -142.02636
Bond Stretching 0.62419
Angle Bending 5.60351
Out-of-Plane Bending -2.09294
Stretch-Bend 0.04807
Bond Torsion
Rotatable Bonds 15.06579
Ring Bonds 0.00000
Total Torsion 15.06579
Nonbonded
vdW Repulsion 13.56109
vdW Attraction -8.98770
Net vdW 4.57340
Electrostatic -165.84837
RMS gradient = 2.12E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #7 15 3 0 1.776 1.748 0.028 0.188 3.536
S1 #1 C3 #8 15 1 0 1.806 1.805 0.001 0.000 2.893
S2 #2 C2 #7 16 3 0 1.684 1.665 0.019 0.116 4.735
N1 #3 C1 #6 9 3 0 1.287 1.290 -0.003 0.006 10.077
N1 #3 C2 #7 9 3 1 1.372 1.364 0.008 0.026 6.273
N2 #4 C1 #6 40 3 0 1.353 1.370 -0.017 0.131 6.110
N2 #4 H4 #12 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #4 H6 #14 40 28 0 1.014 1.018 -0.004 0.006 6.576
N3 #5 C1 #6 40 3 0 1.353 1.370 -0.017 0.136 6.110
N3 #5 H5 #13 40 28 0 1.014 1.018 -0.004 0.008 6.576
N3 #5 H7 #15 40 28 0 1.016 1.018 -0.002 0.001 6.576
C3 #8 H1 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #8 H2 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #8 H3 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.6242
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 3 15 1 0 99.002 97.326 1.676 0.081 1.325
C1 N1 #3 C2 3 9 3 1 118.325 111.488 6.837 1.175 1.204
C1 N2 #4 H4 3 40 28 0 115.681 114.808 0.873 0.012 0.700
C1 N2 #4 H6 3 40 28 0 112.938 114.808 -1.870 0.054 0.700
H4 N2 #4 H6 28 40 28 0 110.658 109.160 1.498 0.027 0.560
C1 N3 #5 H5 3 40 28 0 112.357 114.808 -2.451 0.094 0.700
C1 N3 #5 H7 3 40 28 0 110.532 114.808 -4.276 0.289 0.700
H5 N3 #5 H7 28 40 28 0 110.104 109.160 0.944 0.011 0.560
N1 C1 #6 N2 9 3 40 0 130.425 128.078 2.347 0.100 0.844
N1 C1 #6 N3 9 3 40 0 119.908 128.078 -8.170 1.305 0.844
N2 C1 #6 N3 40 3 40 0 109.666 117.002 -7.336 1.421 1.146
S1 C2 #7 S2 15 3 16 0 119.048 124.329 -5.281 0.622 0.981
S1 C2 #7 N1 15 3 9 1 117.002 118.787 -1.785 0.074 1.042
S2 C2 #7 N1 16 3 9 1 123.938 127.665 -3.727 0.292 0.936
S1 C3 #8 H1 15 1 5 0 110.643 109.609 1.034 0.013 0.576
S1 C3 #8 H2 15 1 5 0 109.118 109.609 -0.491 0.003 0.576
S1 C3 #8 H3 15 1 5 0 110.844 109.609 1.235 0.019 0.576
H1 C3 #8 H2 5 1 5 0 108.445 108.836 -0.391 0.002 0.516
H1 C3 #8 H3 5 1 5 0 109.489 108.836 0.653 0.005 0.516
H2 C3 #8 H3 5 1 5 0 108.234 108.836 -0.602 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 5.6035
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 3 15 1 0 99.002 1.676 0.028 0.035 0.300
C3 S1 #1 C2 1 15 3 0 99.002 1.676 0.001 0.001 0.300
C1 N1 #3 C2 3 9 3 1 118.325 6.837 -0.003 -0.015 0.300
C2 N1 #3 C1 3 9 3 1 118.325 6.837 0.008 0.039 0.300
C1 N2 #4 H4 3 40 28 0 115.681 0.873 -0.017 -0.008 0.228
H4 N2 #4 C1 28 40 3 0 115.681 0.873 -0.003 -0.001 0.104
C1 N2 #4 H6 3 40 28 0 112.938 -1.870 -0.017 0.018 0.228
H6 N2 #4 C1 28 40 3 0 112.938 -1.870 -0.004 0.002 0.104
H4 N2 #4 H6 28 40 28 0 110.658 1.498 -0.003 -0.001 0.094
H6 N2 #4 H4 28 40 28 0 110.658 1.498 -0.004 -0.001 0.094
C1 N3 #5 H5 3 40 28 0 112.357 -2.451 -0.017 0.024 0.228
H5 N3 #5 C1 28 40 3 0 112.357 -2.451 -0.004 0.003 0.104
C1 N3 #5 H7 3 40 28 0 110.532 -4.276 -0.017 0.042 0.228
H7 N3 #5 C1 28 40 3 0 110.532 -4.276 -0.002 0.002 0.104
H5 N3 #5 H7 28 40 28 0 110.104 0.944 -0.004 -0.001 0.094
H7 N3 #5 H5 28 40 28 0 110.104 0.944 -0.002 0.000 0.094
N1 C1 #6 N2 9 3 40 0 130.425 2.347 -0.003 -0.012 0.680
N2 C1 #6 N1 40 3 9 0 130.425 2.347 -0.017 -0.026 0.260
N1 C1 #6 N3 9 3 40 0 119.908 -8.170 -0.003 0.041 0.680
N3 C1 #6 N1 40 3 9 0 119.908 -8.170 -0.017 0.092 0.260
N2 C1 #6 N3 40 3 40 0 109.666 -7.336 -0.017 0.151 0.482
N3 C1 #6 N2 40 3 40 0 109.666 -7.336 -0.017 0.154 0.482
S1 C2 #7 S2 15 3 16 0 119.048 -5.281 0.028 -0.185 0.500
S2 C2 #7 S1 16 3 15 0 119.048 -5.281 0.019 -0.125 0.500
S1 C2 #7 N1 15 3 9 1 117.002 -1.785 0.028 -0.063 0.500
N1 C2 #7 S1 9 3 15 1 117.002 -1.785 0.008 -0.010 0.300
S2 C2 #7 N1 16 3 9 1 123.938 -3.727 0.019 -0.088 0.500
N1 C2 #7 S2 9 3 16 1 123.938 -3.727 0.008 -0.021 0.300
S1 C3 #8 H1 15 1 5 0 110.643 1.034 0.001 0.001 0.255
H1 C3 #8 S1 5 1 15 0 110.643 1.034 0.000 0.000 0.018
S1 C3 #8 H2 15 1 5 0 109.118 -0.491 0.001 0.000 0.255
H2 C3 #8 S1 5 1 15 0 109.118 -0.491 0.000 0.000 0.018
S1 C3 #8 H3 15 1 5 0 110.844 1.235 0.001 0.001 0.255
H3 C3 #8 S1 5 1 15 0 110.844 1.235 0.000 0.000 0.018
H1 C3 #8 H2 5 1 5 0 108.445 -0.391 0.000 0.000 0.115
H2 C3 #8 H1 5 1 5 0 108.445 -0.391 0.000 0.000 0.115
H1 C3 #8 H3 5 1 5 0 109.489 0.653 0.000 0.000 0.115
H3 C3 #8 H1 5 1 5 0 109.489 0.653 0.000 0.000 0.115
H2 C3 #8 H3 5 1 5 0 108.234 -0.602 0.000 0.000 0.115
H3 C3 #8 H2 5 1 5 0 108.234 -0.602 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0481
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N2 H4 H6 #14 3 40 28 28 -45.746 -0.321 -0.007
C1 N2 H6 H4 #12 3 40 28 28 44.502 -0.304 -0.007
H4 N2 H6 C1 #6 28 40 28 3 -43.619 -0.292 -0.007
C1 N3 H5 H7 #15 3 40 28 28 51.403 -0.405 -0.007
C1 N3 H7 H5 #13 3 40 28 28 -50.519 -0.392 -0.007
H5 N3 H7 C1 #6 28 40 28 3 50.327 -0.389 -0.007
N1 C1 N2 N3 #5 9 3 40 40 0.286 0.000 0.057
N1 C1 N3 N2 #4 9 3 40 40 -0.251 0.000 0.057
N2 C1 N3 N1 #3 40 3 40 9 0.231 0.000 0.057
S1 C2 S2 N1 #3 15 3 16 9 1.047 0.003 0.130
S1 C2 N1 S2 #2 15 3 9 16 -1.027 0.003 0.130
S2 C2 N1 S1 #1 16 3 9 15 1.103 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0929
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #7 N1 #3 C1 15 3 9 3 1 -82.750 1.771 0.000 1.800 0.000
S2 C2 #7 S1 #1 C3 16 3 15 1 0 134.005 0.736 0.000 1.423 0.000
S2 C2 #7 N1 #3 C1 16 3 9 3 1 98.487 1.761 0.000 1.800 0.000
N1 C1 #6 N2 #4 H4 9 3 40 28 0 15.269 1.419 1.496 4.369 -0.417
N1 C1 #6 N2 #4 H6 9 3 40 28 0 144.214 1.364 1.496 4.369 -0.417
N1 C1 #6 N3 #5 H5 9 3 40 28 0 134.250 2.106 1.496 4.369 -0.417
N1 C1 #6 N3 #5 H7 9 3 40 28 0 10.821 1.252 1.496 4.369 -0.417
N1 C2 #7 S1 #1 C3 9 3 15 1 2 -44.820 0.707 0.000 1.423 0.000
N2 C1 #6 N1 #3 C2 40 3 9 3 0 1.126 0.006 0.000 16.000 0.000
N2 C1 #6 N3 #5 H5 40 3 40 28 0 -45.483 1.860 0.178 3.149 0.778
N2 C1 #6 N3 #5 H7 40 3 40 28 0 -168.913 0.182 0.178 3.149 0.778
N3 C1 #6 N1 #3 C2 40 3 9 3 0 -178.544 0.010 0.000 16.000 0.000
N3 C1 #6 N2 #4 H4 40 3 40 28 0 -165.034 0.326 0.178 3.149 0.778
N3 C1 #6 N2 #4 H6 40 3 40 28 0 -36.090 1.521 0.178 3.149 0.778
C2 S1 #1 C3 #8 H1 3 15 1 5 0 -53.491 0.012 0.000 0.000 0.400
C2 S1 #1 C3 #8 H2 3 15 1 5 0 -172.728 0.014 0.000 0.000 0.400
C2 S1 #1 C3 #8 H3 3 15 1 5 0 68.172 0.018 0.000 0.000 0.400
TOTAL TORSION STRAIN ENERGY = 15.0658
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-146.209 4.573 13.561 -8.988 -165.848 15.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 S1 #1 3.535 0.208 0.960 -0.752 29.208 4.162 0.130
N2 #4 S2 #2 3.826 0.040 0.595 -0.554 27.670 4.358 0.119
N3 #5 S1 #1 4.544 -0.105 0.042 -0.146 22.797 4.162 0.130
N3 #5 S2 #2 4.689 -0.101 0.046 -0.147 22.631 4.358 0.119
C1 #6 S1 #1 3.333 0.873 2.029 -1.156 -15.020 4.198 0.129
C1 #6 S2 #2 3.499 0.752 1.794 -1.042 -14.667 4.387 0.120
C2 #7 N2 #4 2.821 1.907 3.111 -1.204 -53.977 3.938 0.070
C2 #7 N3 #5 3.534 -0.014 0.269 -0.282 -43.240 3.938 0.070
C3 #8 S2 #2 4.156 -0.104 0.225 -0.329 -5.176 4.372 0.118
C3 #8 N1 #3 2.962 0.810 1.591 -0.780 -12.572 3.867 0.069
C3 #8 N2 #4 4.384 -0.050 0.016 -0.066 -14.643 3.914 0.070
C3 #8 C1 #6 3.742 -0.058 0.139 -0.196 11.076 3.961 0.068
H1 #9 S2 #2 4.035 -0.037 0.056 -0.093 0.000 4.159 0.038
H1 #9 N1 #3 3.059 0.012 0.159 -0.147 0.000 3.489 0.031
H1 #9 C2 #7 2.844 0.233 0.502 -0.269 0.000 3.633 0.027
H2 #10 C2 #7 3.702 -0.027 0.022 -0.049 0.000 3.633 0.027
H3 #11 S2 #2 4.599 -0.029 0.010 -0.039 0.000 4.159 0.038
H3 #11 N1 #3 2.732 0.263 0.568 -0.305 0.000 3.489 0.031
H3 #11 N3 #5 3.846 -0.025 0.011 -0.036 0.000 3.563 0.030
H3 #11 C1 #6 3.255 -0.004 0.108 -0.112 0.000 3.633 0.027
H3 #11 C2 #7 2.984 0.100 0.297 -0.197 0.000 3.633 0.027
H4 #12 S1 #1 2.936 -0.027 0.016 -0.043 -16.505 2.793 0.030
H4 #12 N1 #3 2.640 -0.017 0.012 -0.029 -24.477 2.561 0.018
H4 #12 C2 #7 2.550 0.336 0.684 -0.348 37.400 3.299 0.033
H5 #13 N2 #4 2.375 -0.009 0.054 -0.063 -34.922 2.602 0.017
H6 #14 N3 #5 2.330 -0.003 0.068 -0.071 -35.583 2.602 0.017
H6 #14 H5 #13 2.375 -0.009 0.071 -0.081 21.908 2.614 0.022
H7 #15 N1 #3 2.365 -0.011 0.048 -0.059 -27.272 2.561 0.018
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COYMOS
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 22
C4 #9 22 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 H11 #16 28
H21 #17 28 H12 #18 28 H22 #19 28 H13 #20 5
H23 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NC=C C1 #6 C=ON C2 #7 C=ON C3 #8 CR3R
C4 #9 CR3R C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB H11 #16 HNCO
H21 #17 HNCO H12 #18 HNCO H22 #19 HNCO H13 #20 HC
H23 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.800 N2 #4 -0.800
N3 #5 -0.438 C1 #6 0.630 C2 #7 0.630 C3 #8 -0.031
C4 #9 0.169 C5 #10 0.100 C6 #11 -0.150 C7 #12 -0.150
C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H11 #16 0.370
H21 #17 0.370 H12 #18 0.370 H22 #19 0.370 H13 #20 0.100
H23 #21 0.100 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
H9 #25 0.150 H10 #26 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H11 #16 0.000
H21 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 2.84235
Bond Stretching 2.84172
Angle Bending 7.63193
Out-of-Plane Bending -2.26719
Stretch-Bend 0.17000
Bond Torsion
Rotatable Bonds 13.23990
Ring Bonds 4.22475
Total Torsion 17.46465
Nonbonded
vdW Repulsion 49.29864
vdW Attraction -27.34274
Net vdW 21.95590
Electrostatic -44.95466
RMS gradient = 1.54E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #6 7 3 0 1.226 1.222 0.004 0.013 12.950
O2 #2 C2 #7 7 3 0 1.224 1.222 0.002 0.003 12.950
N1 #3 C1 #6 10 3 0 1.369 1.369 0.000 0.000 5.829
N1 #3 H11 #16 10 28 0 1.011 1.015 -0.004 0.007 6.663
N1 #3 H21 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663
N2 #4 C2 #7 10 3 0 1.370 1.369 0.001 0.000 5.829
N2 #4 H12 #18 10 28 0 1.013 1.015 -0.002 0.002 6.663
N2 #4 H22 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663
N3 #5 C3 #8 40 22 0 1.457 1.459 -0.002 0.001 4.188
N3 #5 C4 #9 40 22 0 1.507 1.459 0.048 0.634 4.188
N3 #5 C5 #10 40 37 0 1.418 1.398 0.020 0.173 6.168
C1 #6 C4 #9 3 22 0 1.493 1.465 0.028 0.245 4.593
C2 #7 C4 #9 3 22 0 1.497 1.465 0.032 0.321 4.593
C3 #8 C4 #9 22 22 0 1.514 1.499 0.015 0.061 3.969
C3 #8 H13 #20 22 5 0 1.083 1.082 0.001 0.000 5.191
C3 #8 H23 #21 22 5 0 1.080 1.082 -0.002 0.002 5.191
C5 #10 C6 #11 37 37 0 1.405 1.374 0.031 0.372 5.573
C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573
C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.208 5.573
C6 #11 H6 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.107 5.573
C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C8 #13 C9 #14 37 37 0 1.392 1.374 0.018 0.124 5.573
C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C9 #14 C10 #15 37 37 0 1.400 1.374 0.026 0.251 5.573
C9 #14 H9 #25 37 5 0 1.087 1.084 0.003 0.005 5.306
C10 #15 H10 #26 37 5 0 1.087 1.084 0.003 0.002 5.306
TOTAL BOND STRAIN ENERGY = 2.8417
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 H11 3 10 28 0 116.729 120.277 -3.548 0.163 0.575
C1 N1 #3 H21 3 10 28 0 120.795 120.277 0.518 0.003 0.575
H11 N1 #3 H21 28 10 28 0 118.083 115.630 2.453 0.056 0.435
C2 N2 #4 H12 3 10 28 0 118.201 120.277 -2.076 0.055 0.575
C2 N2 #4 H22 3 10 28 0 116.670 120.277 -3.607 0.168 0.575
H12 N2 #4 H22 28 10 28 0 118.584 115.630 2.954 0.081 0.435
C3 N3 #5 C4 22 40 22 3 61.388 57.777 3.611 0.057 0.204
C3 N3 #5 C5 22 40 37 0 120.962 114.220 6.742 1.012 1.066
C4 N3 #5 C5 22 40 37 0 121.616 114.220 7.396 1.212 1.066
O1 C1 #6 N1 7 3 10 0 121.644 127.152 -5.508 0.627 0.907
O1 C1 #6 C4 7 3 22 0 122.036 121.851 0.185 0.001 1.093
N1 C1 #6 C4 10 3 22 0 116.287 113.651 2.636 0.161 1.076
O2 C2 #7 N2 7 3 10 0 121.808 127.152 -5.344 0.589 0.907
O2 C2 #7 C4 7 3 22 0 122.301 121.851 0.450 0.005 1.093
N2 C2 #7 C4 10 3 22 0 115.875 113.651 2.224 0.115 1.076
N3 C3 #8 C4 40 22 22 3 60.921 61.163 -0.242 0.000 0.178
N3 C3 #8 H13 40 22 5 0 113.350 112.855 0.495 0.003 0.653
N3 C3 #8 H23 40 22 5 0 118.364 112.855 5.509 0.418 0.653
C4 C3 #8 H13 22 22 5 0 118.553 117.875 0.678 0.006 0.583
C4 C3 #8 H23 22 22 5 0 119.488 117.875 1.613 0.033 0.583
H13 C3 #8 H23 5 22 5 0 115.100 114.938 0.162 0.000 0.242
N3 C4 #9 C1 40 22 3 0 119.442 114.288 5.154 0.580 1.033
N3 C4 #9 C2 40 22 3 0 114.325 114.288 0.037 0.000 1.033
N3 C4 #9 C3 40 22 22 3 57.691 61.163 -3.472 0.048 0.178
C1 C4 #9 C2 3 22 3 0 117.445 122.977 -5.532 0.571 0.819
C1 C4 #9 C3 3 22 22 0 118.210 119.252 -1.042 0.021 0.861
C2 C4 #9 C3 3 22 22 0 116.203 119.252 -3.049 0.179 0.861
N3 C5 #10 C6 40 37 37 0 116.264 121.633 -5.369 0.685 1.045
N3 C5 #10 C10 40 37 37 0 126.060 121.633 4.427 0.435 1.045
C6 C5 #10 C10 37 37 37 0 117.671 119.977 -2.306 0.079 0.669
C5 C6 #11 C7 37 37 37 0 121.484 119.977 1.507 0.033 0.669
C5 C6 #11 H6 37 37 5 0 119.645 120.571 -0.926 0.011 0.563
C7 C6 #11 H6 37 37 5 0 118.870 120.571 -1.701 0.036 0.563
C6 C7 #12 C8 37 37 37 0 119.865 119.977 -0.112 0.000 0.669
C6 C7 #12 H7 37 37 5 0 120.027 120.571 -0.544 0.004 0.563
C8 C7 #12 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563
C7 C8 #13 C9 37 37 37 0 119.671 119.977 -0.306 0.001 0.669
C7 C8 #13 H8 37 37 5 0 120.211 120.571 -0.360 0.002 0.563
C9 C8 #13 H8 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
C8 C9 #14 C10 37 37 37 0 120.302 119.977 0.325 0.002 0.669
C8 C9 #14 H9 37 37 5 0 119.992 120.571 -0.579 0.004 0.563
C10 C9 #14 H9 37 37 5 0 119.706 120.571 -0.865 0.009 0.563
C5 C10 #15 C9 37 37 37 0 121.001 119.977 1.024 0.015 0.669
C5 C10 #15 H10 37 37 5 0 121.656 120.571 1.085 0.014 0.563
C9 C10 #15 H10 37 37 5 0 117.342 120.571 -3.229 0.132 0.563
TOTAL ANGLE STRAIN ENERGY = 7.6319
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 H11 3 10 28 0 116.729 -3.548 0.000 0.000 0.137
H11 N1 #3 C1 28 10 3 0 116.729 -3.548 -0.004 0.002 0.066
C1 N1 #3 H21 3 10 28 0 120.795 0.518 0.000 0.000 0.137
H21 N1 #3 C1 28 10 3 0 120.795 0.518 -0.004 0.000 0.066
H11 N1 #3 H21 28 10 28 0 118.083 2.453 -0.004 -0.002 0.081
H21 N1 #3 H11 28 10 28 0 118.083 2.453 -0.004 -0.002 0.081
C2 N2 #4 H12 3 10 28 0 118.201 -2.076 0.001 -0.001 0.137
H12 N2 #4 C2 28 10 3 0 118.201 -2.076 -0.002 0.001 0.066
C2 N2 #4 H22 3 10 28 0 116.670 -3.607 0.001 -0.001 0.137
H22 N2 #4 C2 28 10 3 0 116.670 -3.607 -0.004 0.002 0.066
H12 N2 #4 H22 28 10 28 0 118.584 2.954 -0.002 -0.001 0.081
H22 N2 #4 H12 28 10 28 0 118.584 2.954 -0.004 -0.002 0.081
C3 N3 #5 C4 22 40 22 5 61.388 3.611 -0.002 -0.004 0.300
C4 N3 #5 C3 22 40 22 5 61.388 3.611 0.048 0.131 0.300
C3 N3 #5 C5 22 40 37 0 120.962 6.742 -0.002 -0.008 0.300
C5 N3 #5 C3 37 40 22 0 120.962 6.742 0.020 0.102 0.300
C4 N3 #5 C5 22 40 37 0 121.616 7.396 0.048 0.268 0.300
C5 N3 #5 C4 37 40 22 0 121.616 7.396 0.020 0.112 0.300
O1 C1 #6 N1 7 3 10 0 121.644 -5.508 0.004 -0.040 0.771
N1 C1 #6 O1 10 3 7 0 121.644 -5.508 0.000 0.002 0.353
O1 C1 #6 C4 7 3 22 0 122.036 0.185 0.004 0.001 0.300
C4 C1 #6 O1 22 3 7 0 122.036 0.185 0.028 0.004 0.300
N1 C1 #6 C4 10 3 22 0 116.287 2.636 0.000 -0.001 0.300
C4 C1 #6 N1 22 3 10 0 116.287 2.636 0.028 0.056 0.300
O2 C2 #7 N2 7 3 10 0 121.808 -5.344 0.002 -0.018 0.771
N2 C2 #7 O2 10 3 7 0 121.808 -5.344 0.001 -0.004 0.353
O2 C2 #7 C4 7 3 22 0 122.301 0.450 0.002 0.001 0.300
C4 C2 #7 O2 22 3 7 0 122.301 0.450 0.032 0.011 0.300
N2 C2 #7 C4 10 3 22 0 115.875 2.224 0.001 0.001 0.300
C4 C2 #7 N2 22 3 10 0 115.875 2.224 0.032 0.054 0.300
N3 C3 #8 C4 40 22 22 5 60.921 -0.242 -0.002 0.000 0.300
C4 C3 #8 N3 22 22 40 5 60.921 -0.242 0.015 -0.003 0.300
N3 C3 #8 H13 40 22 5 0 113.350 0.495 -0.002 -0.001 0.300
H13 C3 #8 N3 5 22 40 0 113.350 0.495 0.001 0.000 0.100
N3 C3 #8 H23 40 22 5 0 118.364 5.509 -0.002 -0.006 0.300
H23 C3 #8 N3 5 22 40 0 118.364 5.509 -0.002 -0.003 0.100
C4 C3 #8 H13 22 22 5 0 118.553 0.678 0.015 0.003 0.108
H13 C3 #8 C4 5 22 22 0 118.553 0.678 0.001 0.000 0.181
C4 C3 #8 H23 22 22 5 0 119.488 1.613 0.015 0.007 0.108
H23 C3 #8 C4 5 22 22 0 119.488 1.613 -0.002 -0.002 0.181
H13 C3 #8 H23 5 22 5 0 115.100 0.162 0.001 0.000 0.254
H23 C3 #8 H13 5 22 5 0 115.100 0.162 -0.002 0.000 0.254
N3 C4 #9 C1 40 22 3 0 119.442 5.154 0.048 0.187 0.300
C1 C4 #9 N3 3 22 40 0 119.442 5.154 0.028 0.109 0.300
N3 C4 #9 C2 40 22 3 0 114.325 0.037 0.048 0.001 0.300
C2 C4 #9 N3 3 22 40 0 114.325 0.037 0.032 0.001 0.300
N3 C4 #9 C3 40 22 22 5 57.691 -3.472 0.048 -0.126 0.300
C3 C4 #9 N3 22 22 40 5 57.691 -3.472 0.015 -0.039 0.300
C1 C4 #9 C2 3 22 3 0 117.445 -5.532 0.028 -0.117 0.300
C2 C4 #9 C1 3 22 3 0 117.445 -5.532 0.032 -0.134 0.300
C1 C4 #9 C3 3 22 22 0 118.210 -1.042 0.028 -0.022 0.300
C3 C4 #9 C1 22 22 3 0 118.210 -1.042 0.015 -0.012 0.300
C2 C4 #9 C3 3 22 22 0 116.203 -3.049 0.032 -0.074 0.300
C3 C4 #9 C2 22 22 3 0 116.203 -3.049 0.015 -0.034 0.300
N3 C5 #10 C6 40 37 37 0 116.264 -5.369 0.020 -0.245 0.901
C6 C5 #10 N3 37 37 40 0 116.264 -5.369 0.031 -0.182 0.429
N3 C5 #10 C10 40 37 37 0 126.060 4.427 0.020 0.202 0.901
C10 C5 #10 N3 37 37 40 0 126.060 4.427 0.027 0.131 0.429
C6 C5 #10 C10 37 37 37 0 117.671 -2.306 0.031 0.075 -0.411
C10 C5 #10 C6 37 37 37 0 117.671 -2.306 0.027 0.065 -0.411
C5 C6 #11 C7 37 37 37 0 121.484 1.507 0.031 -0.049 -0.411
C7 C6 #11 C5 37 37 37 0 121.484 1.507 0.023 -0.036 -0.411
C5 C6 #11 H6 37 37 5 0 119.645 -0.926 0.031 -0.018 0.250
H6 C6 #11 C5 5 37 37 0 119.645 -0.926 0.004 -0.002 0.279
C7 C6 #11 H6 37 37 5 0 118.870 -1.701 0.023 -0.025 0.250
H6 C6 #11 C7 5 37 37 0 118.870 -1.701 0.004 -0.004 0.279
C6 C7 #12 C8 37 37 37 0 119.865 -0.112 0.023 0.003 -0.411
C8 C7 #12 C6 37 37 37 0 119.865 -0.112 0.017 0.002 -0.411
C6 C7 #12 H7 37 37 5 0 120.027 -0.544 0.023 -0.008 0.250
H7 C7 #12 C6 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279
C8 C7 #12 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250
H7 C7 #12 C8 5 37 37 0 120.107 -0.464 0.003 -0.001 0.279
C7 C8 #13 C9 37 37 37 0 119.671 -0.306 0.017 0.005 -0.411
C9 C8 #13 C7 37 37 37 0 119.671 -0.306 0.018 0.006 -0.411
C7 C8 #13 H8 37 37 5 0 120.211 -0.360 0.017 -0.004 0.250
H8 C8 #13 C7 5 37 37 0 120.211 -0.360 0.003 -0.001 0.279
C9 C8 #13 H8 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250
H8 C8 #13 C9 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
C8 C9 #14 C10 37 37 37 0 120.302 0.325 0.018 -0.006 -0.411
C10 C9 #14 C8 37 37 37 0 120.302 0.325 0.026 -0.009 -0.411
C8 C9 #14 H9 37 37 5 0 119.992 -0.579 0.018 -0.006 0.250
H9 C9 #14 C8 5 37 37 0 119.992 -0.579 0.003 -0.001 0.279
C10 C9 #14 H9 37 37 5 0 119.706 -0.865 0.026 -0.014 0.250
H9 C9 #14 C10 5 37 37 0 119.706 -0.865 0.003 -0.002 0.279
C5 C10 #15 C9 37 37 37 0 121.001 1.024 0.027 -0.029 -0.411
C9 C10 #15 C5 37 37 37 0 121.001 1.024 0.026 -0.027 -0.411
C5 C10 #15 H10 37 37 5 0 121.656 1.085 0.027 0.019 0.250
H10 C10 #15 C5 5 37 37 0 121.656 1.085 0.003 0.002 0.279
C9 C10 #15 H10 37 37 5 0 117.342 -3.229 0.026 -0.052 0.250
H10 C10 #15 C9 5 37 37 0 117.342 -3.229 0.003 -0.006 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1700
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H11 H21 #17 3 10 28 28 20.432 -0.174 -0.019
C1 N1 H21 H11 #16 3 10 28 28 -21.283 -0.189 -0.019
H11 N1 H21 C1 #6 28 10 28 3 20.696 -0.178 -0.019
C2 N2 H12 H22 #19 3 10 28 28 25.441 -0.270 -0.019
C2 N2 H22 H12 #18 3 10 28 28 -25.066 -0.262 -0.019
H12 N2 H22 C2 #7 28 10 28 3 25.540 -0.272 -0.019
C3 N3 C4 C5 #10 22 40 22 37 52.841 -0.306 -0.005
C3 N3 C5 C4 #9 22 40 37 22 -54.676 -0.328 -0.005
C4 N3 C5 C3 #8 22 40 37 22 55.242 -0.335 -0.005
O1 C1 N1 C4 #9 7 3 10 22 1.858 0.010 0.130
O1 C1 C4 N1 #3 7 3 22 10 -1.866 0.010 0.130
N1 C1 C4 O1 #1 10 3 22 7 1.764 0.009 0.130
O2 C2 N2 C4 #9 7 3 10 22 -1.312 0.005 0.130
O2 C2 C4 N2 #4 7 3 22 10 1.319 0.005 0.130
N2 C2 C4 O2 #2 10 3 22 7 -1.239 0.004 0.130
N3 C5 C6 C10 #15 40 37 37 37 -0.709 0.001 0.046
N3 C5 C10 C6 #11 40 37 37 37 0.786 0.001 0.046
C6 C5 C10 N3 #5 37 37 37 40 -0.718 0.001 0.046
C5 C6 C7 H6 #22 37 37 37 5 0.304 0.000 0.015
C5 C6 H6 C7 #12 37 37 5 37 -0.298 0.000 0.015
C7 C6 H6 C5 #10 37 37 5 37 0.296 0.000 0.015
C6 C7 C8 H7 #23 37 37 37 5 0.331 0.000 0.015
C6 C7 H7 C8 #13 37 37 5 37 -0.331 0.000 0.015
C8 C7 H7 C6 #11 37 37 5 37 0.331 0.000 0.015
C7 C8 C9 H8 #24 37 37 37 5 0.384 0.000 0.015
C7 C8 H8 C9 #14 37 37 5 37 -0.386 0.000 0.015
C9 C8 H8 C7 #12 37 37 5 37 0.385 0.000 0.015
C8 C9 C10 H9 #25 37 37 37 5 0.172 0.000 0.015
C8 C9 H9 C10 #15 37 37 5 37 -0.171 0.000 0.015
C10 C9 H9 C8 #13 37 37 5 37 0.171 0.000 0.015
C5 C10 C9 H10 #26 37 37 37 5 0.313 0.000 0.015
C5 C10 H10 C9 #14 37 37 5 37 -0.315 0.000 0.015
C9 C10 H10 C5 #10 37 37 5 37 0.302 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2672
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #6 N1 #3 H11 7 3 10 28 0 -7.483 1.076 1.435 4.975 -0.454
O1 C1 #6 N1 #3 H21 7 3 10 28 0 -163.504 0.351 1.435 4.975 -0.454
O1 C1 #6 C4 #9 N3 7 3 22 40 0 104.835 0.714 0.000 0.400 0.400
O1 C1 #6 C4 #9 C2 7 3 22 3 0 -109.462 0.726 0.000 0.400 0.400
O1 C1 #6 C4 #9 C3 7 3 22 22 0 38.019 0.270 0.000 0.400 0.400
O2 C2 #7 N2 #4 H12 7 3 10 28 0 161.571 0.436 1.435 4.975 -0.454
O2 C2 #7 N2 #4 H22 7 3 10 28 0 10.304 1.161 1.435 4.975 -0.454
O2 C2 #7 C4 #9 N3 7 3 22 40 0 -150.317 0.295 0.000 0.400 0.400
O2 C2 #7 C4 #9 C1 7 3 22 3 0 62.266 0.315 0.000 0.400 0.400
O2 C2 #7 C4 #9 C3 7 3 22 22 0 -85.865 0.555 0.000 0.400 0.400
N1 C1 #6 C4 #9 N3 10 3 22 40 0 -73.084 0.000 0.000 0.000 0.000
N1 C1 #6 C4 #9 C2 10 3 22 3 0 72.619 0.000 0.000 0.000 0.000
N1 C1 #6 C4 #9 C3 10 3 22 22 0 -139.899 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 N3 10 3 22 40 0 28.217 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 C1 10 3 22 3 0 -119.200 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 C3 10 3 22 22 0 92.669 0.000 0.000 0.000 0.000
N3 C3 #8 C4 #9 C1 40 22 22 3 0 108.708 0.216 0.000 0.000 0.236
N3 C3 #8 C4 #9 C2 40 22 22 3 0 -103.413 0.194 0.000 0.000 0.236
N3 C4 #9 C3 #8 H13 40 22 22 5 0 102.339 0.189 0.000 0.000 0.236
N3 C4 #9 C3 #8 H23 40 22 22 5 0 -108.060 0.214 0.000 0.000 0.236
N3 C5 #10 C6 #11 C7 40 37 37 37 0 -179.908 0.000 0.000 7.000 0.000
N3 C5 #10 C6 #11 H6 40 37 37 5 0 0.442 0.000 0.000 7.000 0.000
N3 C5 #10 C10 #15 C9 40 37 37 37 0 179.924 0.000 0.000 7.000 0.000
N3 C5 #10 C10 #15 H10 40 37 37 5 0 0.291 0.000 0.000 7.000 0.000
C1 C4 #9 N3 #5 C3 3 22 40 22 0 -106.577 0.262 0.000 0.000 0.297
C1 C4 #9 N3 #5 C5 3 22 40 37 0 4.056 0.294 0.000 0.000 0.297
C1 C4 #9 C3 #8 H13 3 22 22 5 0 -148.953 0.124 0.000 0.000 0.236
C1 C4 #9 C3 #8 H23 3 22 22 5 0 0.649 0.236 0.000 0.000 0.236
C2 C4 #9 N3 #5 C3 3 22 40 22 0 106.707 0.262 0.000 0.000 0.297
C2 C4 #9 N3 #5 C5 3 22 40 37 0 -142.661 0.204 0.000 0.000 0.297
C2 C4 #9 C3 #8 H13 3 22 22 5 0 -1.074 0.236 0.000 0.000 0.236
C2 C4 #9 C3 #8 H23 3 22 22 5 0 148.527 0.127 0.000 0.000 0.236
C3 N3 #5 C5 #10 C6 22 40 37 37 0 -158.545 0.535 0.000 4.000 0.000
C3 N3 #5 C5 #10 C10 22 40 37 37 0 20.578 0.494 0.000 4.000 0.000
C3 C4 #9 N3 #5 C5 22 22 40 37 0 110.632 0.279 0.000 0.000 0.297
C4 N3 #5 C3 #8 H13 22 40 22 5 0 -110.832 0.280 0.000 0.000 0.297
C4 N3 #5 C3 #8 H23 22 40 22 5 0 109.867 0.277 0.000 0.000 0.297
C4 N3 #5 C5 #10 C6 22 40 37 37 0 128.101 2.477 0.000 4.000 0.000
C4 N3 #5 C5 #10 C10 22 40 37 37 0 -52.775 2.536 0.000 4.000 0.000
C4 C1 #6 N1 #3 H11 22 3 10 28 0 170.445 0.165 0.000 6.000 0.000
C4 C1 #6 N1 #3 H21 22 3 10 28 0 14.424 0.372 0.000 6.000 0.000
C4 C2 #7 N2 #4 H12 22 3 10 28 0 -16.971 0.511 0.000 6.000 0.000
C4 C2 #7 N2 #4 H22 22 3 10 28 0 -168.237 0.249 0.000 6.000 0.000
C4 C3 #8 N3 #5 C5 22 22 40 37 0 -111.660 0.283 0.000 0.000 0.297
C5 N3 #5 C3 #8 H13 37 40 22 5 0 137.508 0.239 0.000 0.000 0.297
C5 N3 #5 C3 #8 H23 37 40 22 5 0 -1.793 0.296 0.000 0.000 0.297
C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.293 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.912 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.445 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 H9 37 37 37 5 0 -179.753 0.000 0.000 7.000 0.000
C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.964 0.002 0.000 7.000 0.000
C6 C5 #10 C10 #15 H10 37 37 37 5 0 179.404 0.001 0.000 7.000 0.000
C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.258 0.000 0.000 7.000 0.000
C6 C7 #12 C8 #13 H8 37 37 37 5 0 -179.814 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 C10 37 37 37 37 0 0.892 0.002 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 0.184 0.000 0.000 7.000 0.000
C7 C8 #13 C9 #14 H9 37 37 37 5 0 -179.618 0.000 0.000 7.000 0.000
C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.359 0.001 0.000 7.000 0.000
C8 C9 #14 C10 #15 H10 37 37 37 5 0 -179.907 0.000 0.000 7.000 0.000
C9 C8 #13 C7 #12 H7 37 37 37 5 0 179.360 0.001 0.000 7.000 0.000
C10 C5 #10 C6 #11 H6 37 37 37 5 0 -178.758 0.003 0.000 7.000 0.000
C10 C9 #14 C8 #13 H8 37 37 37 5 0 179.740 0.000 0.000 7.000 0.000
H6 C6 #11 C7 #12 H7 5 37 37 5 0 -0.259 0.000 0.000 7.000 0.000
H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.196 0.000 0.000 7.000 0.000
H8 C8 #13 C9 #14 H9 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000
H9 C9 #14 C10 #15 H10 5 37 37 5 0 -0.105 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.4647
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.759 21.956 49.299 -27.343 -44.955 13.240
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.670 -0.070 0.040 -0.110 29.001 3.493 0.076
N1 #3 O2 #2 3.816 -0.068 0.050 -0.118 39.170 3.717 0.070
N2 #4 N1 #3 3.799 -0.071 0.097 -0.168 55.212 3.890 0.072
N3 #5 O1 #1 3.438 -0.046 0.186 -0.233 17.828 3.717 0.070
N3 #5 O2 #2 3.620 -0.068 0.098 -0.166 16.941 3.717 0.070
N3 #5 N1 #3 3.218 0.225 0.719 -0.495 26.703 3.890 0.072
N3 #5 N2 #4 2.792 1.927 3.157 -1.230 30.703 3.890 0.072
C1 #6 O2 #2 3.100 0.240 0.713 -0.473 -28.391 3.776 0.066
C1 #6 N2 #4 3.552 -0.020 0.253 -0.273 -34.853 3.938 0.070
C2 #7 O1 #1 3.434 -0.029 0.215 -0.244 -25.670 3.776 0.066
C2 #7 N1 #3 3.174 0.363 0.928 -0.565 -38.930 3.938 0.070
C3 #8 O1 #1 2.975 0.504 1.121 -0.617 1.455 3.776 0.066
C3 #8 O2 #2 3.265 0.055 0.393 -0.338 1.327 3.776 0.066
C3 #8 N1 #3 3.703 -0.057 0.151 -0.208 1.646 3.938 0.070
C3 #8 N2 #4 3.340 0.116 0.523 -0.407 1.822 3.938 0.070
C5 #10 O1 #1 3.738 -0.055 0.110 -0.165 -4.997 3.916 0.061
C5 #10 N1 #3 3.264 0.363 0.918 -0.556 -8.017 4.055 0.068
C5 #10 N2 #4 3.941 -0.066 0.098 -0.164 -6.656 4.055 0.068
C5 #10 C1 #6 2.987 1.478 2.508 -1.030 5.166 4.095 0.067
C5 #10 C2 #7 3.763 -0.039 0.193 -0.232 4.115 4.095 0.067
C6 #11 N1 #3 4.031 -0.068 0.073 -0.141 9.765 4.055 0.068
C6 #11 N2 #4 4.315 -0.060 0.030 -0.090 9.130 4.055 0.068
C6 #11 C1 #6 4.118 -0.067 0.062 -0.129 -7.529 4.095 0.067
C6 #11 C2 #7 4.552 -0.050 0.017 -0.067 -6.819 4.095 0.067
C6 #11 C3 #8 3.724 -0.029 0.220 -0.249 0.307 4.095 0.067
C6 #11 C4 #9 3.639 0.001 0.290 -0.289 -1.712 4.095 0.067
C7 #12 N3 #5 3.701 -0.033 0.213 -0.246 4.362 4.055 0.068
C8 #13 N3 #5 4.238 -0.063 0.038 -0.102 5.088 4.055 0.068
C8 #13 C5 #10 2.824 3.579 5.314 -1.735 -1.300 4.193 0.068
C9 #14 N1 #3 4.266 -0.062 0.035 -0.097 9.232 4.055 0.068
C9 #14 N3 #5 3.775 -0.049 0.167 -0.217 4.278 4.055 0.068
C9 #14 C1 #6 4.261 -0.063 0.040 -0.103 -7.279 4.095 0.067
C9 #14 C3 #8 4.412 -0.057 0.025 -0.082 0.346 4.095 0.067
C9 #14 C4 #9 4.549 -0.050 0.017 -0.067 -1.830 4.095 0.067
C9 #14 C6 #11 2.775 4.234 6.169 -1.935 1.983 4.193 0.068
C10 #15 O1 #1 3.446 0.017 0.296 -0.280 8.121 3.916 0.061
C10 #15 N1 #3 3.423 0.129 0.537 -0.408 11.473 4.055 0.068
C10 #15 C1 #6 3.103 0.908 1.715 -0.807 -9.952 4.095 0.067
C10 #15 C2 #7 4.650 -0.045 0.013 -0.058 -6.677 4.095 0.067
C10 #15 C3 #8 3.025 1.265 2.215 -0.950 0.377 4.095 0.067
C10 #15 C4 #9 3.220 0.528 1.164 -0.636 -1.930 4.095 0.067
C10 #15 C7 #12 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
H11 #16 O1 #1 2.474 -0.019 0.016 -0.035 -20.813 2.443 0.019
H11 #16 C4 #9 3.341 -0.032 0.028 -0.060 4.592 3.299 0.033
H21 #17 C2 #7 3.179 -0.031 0.052 -0.083 23.969 3.299 0.033
H21 #17 C4 #9 2.605 0.242 0.546 -0.303 5.867 3.299 0.033
H21 #17 C5 #10 3.007 0.005 0.146 -0.140 4.020 3.403 0.031
H21 #17 C6 #11 3.450 -0.031 0.026 -0.057 -5.266 3.403 0.031
H21 #17 C10 #15 3.471 -0.031 0.024 -0.055 -5.234 3.403 0.031
H12 #18 N3 #5 2.342 -0.004 0.064 -0.069 -22.503 2.602 0.017
H12 #18 C3 #8 3.235 -0.032 0.042 -0.074 -1.159 3.299 0.033
H12 #18 C4 #9 2.563 0.311 0.647 -0.336 5.959 3.299 0.033
H12 #18 C5 #10 3.348 -0.031 0.039 -0.070 3.616 3.403 0.031
H12 #18 C6 #11 3.500 -0.030 0.022 -0.052 -5.192 3.403 0.031
H22 #19 O2 #2 2.479 -0.019 0.016 -0.035 -20.773 2.443 0.019
H22 #19 C4 #9 3.339 -0.032 0.028 -0.061 4.595 3.299 0.033
H13 #20 O2 #2 3.259 -0.036 0.039 -0.075 -5.721 3.280 0.036
H13 #20 N2 #4 3.367 -0.025 0.061 -0.086 -7.775 3.563 0.030
H13 #20 C1 #6 3.503 -0.026 0.044 -0.070 4.416 3.633 0.027
H13 #20 C2 #7 2.721 0.436 0.793 -0.357 5.663 3.633 0.027
H13 #20 C5 #10 3.331 0.008 0.123 -0.115 0.737 3.793 0.025
H13 #20 C10 #15 3.992 -0.022 0.013 -0.035 -1.232 3.793 0.025
H23 #21 O1 #1 2.769 0.069 0.286 -0.217 -6.713 3.280 0.036
H23 #21 C1 #6 2.777 0.331 0.644 -0.313 5.551 3.633 0.027
H23 #21 C2 #7 3.488 -0.026 0.046 -0.072 4.435 3.633 0.027
H23 #21 C5 #10 2.713 0.683 1.111 -0.428 0.901 3.793 0.025
H23 #21 C6 #11 4.060 -0.021 0.010 -0.031 -1.212 3.793 0.025
H23 #21 C9 #14 4.043 -0.022 0.011 -0.032 -1.217 3.793 0.025
H23 #21 C10 #15 2.711 0.689 1.119 -0.430 -1.804 3.793 0.025
H6 #22 N2 #4 3.858 -0.025 0.011 -0.035 -10.197 3.563 0.030
H6 #22 N3 #5 2.592 0.680 1.146 -0.466 -6.194 3.563 0.030
H6 #22 C4 #9 3.832 -0.025 0.014 -0.039 2.168 3.633 0.027
H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H6 #22 C9 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H6 #22 C10 #15 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6 #22 H12 #18 2.922 -0.020 0.012 -0.031 6.200 2.792 0.021
H7 #23 C5 #10 3.425 -0.008 0.088 -0.095 1.075 3.793 0.025
H7 #23 C9 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H7 #23 C10 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H7 #23 H6 #22 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
H8 #24 C5 #10 3.911 -0.024 0.017 -0.040 1.258 3.793 0.025
H8 #24 C6 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #24 C10 #15 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H8 #24 H7 #23 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H9 #25 C5 #10 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H9 #25 C6 #11 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H9 #25 C7 #12 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H9 #25 H8 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #26 O1 #1 2.770 0.068 0.285 -0.217 -10.067 3.280 0.036
H10 #26 N1 #3 3.437 -0.028 0.047 -0.075 -11.428 3.563 0.030
H10 #26 N3 #5 2.815 0.218 0.492 -0.274 -5.711 3.563 0.030
H10 #26 C1 #6 2.805 0.287 0.580 -0.294 10.992 3.633 0.027
H10 #26 C3 #8 2.792 0.306 0.609 -0.302 -0.543 3.633 0.027
H10 #26 C4 #9 3.124 0.029 0.176 -0.147 2.652 3.633 0.027
H10 #26 C6 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #26 C7 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #26 C8 #13 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H10 #26 H23 #21 2.164 0.484 0.818 -0.335 2.250 2.970 0.022
H10 #26 H9 #25 2.438 0.079 0.235 -0.156 2.253 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COYNAF
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 6 7
EXOCYCLIC MULT BOND 11 10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N2 #1 8 N1 #2 10 O1 #3 7 O2 #4 7
C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37
C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 3
H5 #13 23 H6 #14 23 H1 #15 5 H2 #16 5
H3 #17 5 H4 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N2 #1 NR N1 #2 NC=O O1 #3 O=CN O2 #4 O=CN
C1 #5 C=ON C2 #6 CB C3 #7 CB C4 #8 CB
C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 C=ON
H5 #13 HNR H6 #14 HNR H1 #15 HC H2 #16 HC
H3 #17 HC H4 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N2 #1 -0.729 N1 #2 -0.111 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.544 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150
C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.086 C8 #12 0.544
H5 #13 0.360 H6 #14 0.360 H1 #15 0.150 H2 #16 0.150
H3 #17 0.150 H4 #18 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N2 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H5 #13 0.000 H6 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 78.55952
Bond Stretching 1.38551
Angle Bending 16.60463
Out-of-Plane Bending 0.04938
Stretch-Bend 0.19490
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.09538
Total Torsion 0.09538
Nonbonded
vdW Repulsion 30.67731
vdW Attraction -15.63534
Net vdW 15.04197
Electrostatic 45.18774
RMS gradient = 1.91E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N2 #1 N1 #2 8 10 0 1.401 1.378 0.023 0.147 3.909
N2 #1 H5 #13 8 23 0 1.023 1.019 0.004 0.006 6.490
N2 #1 H6 #14 8 23 0 1.023 1.019 0.004 0.006 6.490
N1 #2 C1 #5 10 3 0 1.376 1.369 0.007 0.020 5.829
N1 #2 C8 #12 10 3 0 1.376 1.369 0.007 0.020 5.829
O1 #3 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950
O2 #4 C8 #12 7 3 0 1.217 1.222 -0.005 0.023 12.950
C1 #5 C2 #6 3 37 1 1.465 1.457 0.008 0.018 4.488
C2 #6 C3 #7 37 37 0 1.381 1.374 0.007 0.021 5.573
C2 #6 C7 #11 37 37 0 1.387 1.374 0.013 0.070 5.573
C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.232 5.573
C3 #7 H1 #15 37 5 0 1.085 1.084 0.001 0.001 5.306
C4 #8 C5 #9 37 37 0 1.411 1.374 0.037 0.509 5.573
C4 #8 H2 #16 37 5 0 1.089 1.084 0.005 0.009 5.306
C5 #9 C6 #10 37 37 0 1.399 1.374 0.025 0.232 5.573
C5 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.009 5.306
C6 #10 C7 #11 37 37 0 1.381 1.374 0.007 0.021 5.573
C6 #10 H4 #18 37 5 0 1.085 1.084 0.001 0.001 5.306
C7 #11 C8 #12 37 3 1 1.465 1.457 0.008 0.018 4.488
TOTAL BOND STRAIN ENERGY = 1.3855
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 N2 #1 H5 10 8 23 0 107.562 106.788 0.774 0.011 0.846
N1 N2 #1 H6 10 8 23 0 107.561 106.788 0.773 0.011 0.846
H5 N2 #1 H6 23 8 23 0 106.885 105.998 0.887 0.010 0.595
N2 N1 #2 C1 8 10 3 0 123.482 116.075 7.407 1.332 1.168
N2 N1 #2 C8 8 10 3 0 123.481 116.075 7.406 1.332 1.168
C1 N1 #2 C8 3 10 3 0 112.924 120.274 -7.350 0.883 0.709
N1 C1 #5 O1 10 3 7 0 129.834 127.152 2.682 0.140 0.907
N1 C1 #5 C2 10 3 37 1 105.458 112.495 -7.037 1.254 1.101
O1 C1 #5 C2 7 3 37 1 124.666 119.968 4.698 0.344 0.734
C1 C2 #6 C3 3 37 37 1 130.051 114.475 15.576 3.783 0.798
C1 C2 #6 C7 3 37 37 1 108.023 114.475 -6.452 0.761 0.798
C3 C2 #6 C7 37 37 37 0 121.921 119.977 1.944 0.055 0.669
C2 C3 #7 C4 37 37 37 0 117.163 119.977 -2.814 0.118 0.669
C2 C3 #7 H1 37 37 5 0 121.225 120.571 0.654 0.005 0.563
C4 C3 #7 H1 37 37 5 0 121.612 120.571 1.041 0.013 0.563
C3 C4 #8 C5 37 37 37 0 120.916 119.977 0.939 0.013 0.669
C3 C4 #8 H2 37 37 5 0 119.661 120.571 -0.910 0.010 0.563
C5 C4 #8 H2 37 37 5 0 119.423 120.571 -1.148 0.016 0.563
C4 C5 #9 C6 37 37 37 0 120.917 119.977 0.940 0.013 0.669
C4 C5 #9 H3 37 37 5 0 119.423 120.571 -1.148 0.016 0.563
C6 C5 #9 H3 37 37 5 0 119.659 120.571 -0.912 0.010 0.563
C5 C6 #10 C7 37 37 37 0 117.163 119.977 -2.814 0.118 0.669
C5 C6 #10 H4 37 37 5 0 121.613 120.571 1.042 0.013 0.563
C7 C6 #10 H4 37 37 5 0 121.224 120.571 0.653 0.005 0.563
C2 C7 #11 C6 37 37 37 0 121.919 119.977 1.942 0.055 0.669
C2 C7 #11 C8 37 37 3 1 108.024 114.475 -6.451 0.761 0.798
C6 C7 #11 C8 37 37 3 1 130.052 114.475 15.577 3.783 0.798
N1 C8 #12 O2 10 3 7 0 129.834 127.152 2.682 0.140 0.907
N1 C8 #12 C7 10 3 37 1 105.458 112.495 -7.037 1.254 1.101
O2 C8 #12 C7 7 3 37 1 124.667 119.968 4.699 0.344 0.734
TOTAL ANGLE STRAIN ENERGY = 16.6046
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 N2 #1 H5 10 8 23 0 107.562 0.774 0.023 0.014 0.300
H5 N2 #1 N1 23 8 10 0 107.562 0.774 0.004 0.001 0.100
N1 N2 #1 H6 10 8 23 0 107.561 0.773 0.023 0.014 0.300
H6 N2 #1 N1 23 8 10 0 107.561 0.773 0.004 0.001 0.100
H5 N2 #1 H6 23 8 23 0 106.885 0.887 0.004 0.002 0.190
H6 N2 #1 H5 23 8 23 0 106.885 0.887 0.004 0.002 0.190
N2 N1 #2 C1 8 10 3 0 123.482 7.407 0.023 0.131 0.300
C1 N1 #2 N2 3 10 8 0 123.482 7.407 0.007 0.038 0.300
N2 N1 #2 C8 8 10 3 0 123.481 7.406 0.023 0.131 0.300
C8 N1 #2 N2 3 10 8 0 123.481 7.406 0.007 0.039 0.300
C1 N1 #2 C8 3 10 3 0 112.924 -7.350 0.007 0.028 -0.219
C8 N1 #2 C1 3 10 3 0 112.924 -7.350 0.007 0.028 -0.219
N1 C1 #5 O1 10 3 7 0 129.834 2.682 0.007 0.016 0.353
O1 C1 #5 N1 7 3 10 0 129.834 2.682 -0.005 -0.026 0.771
N1 C1 #5 C2 10 3 37 2 105.458 -7.037 0.007 -0.037 0.300
C2 C1 #5 N1 37 3 10 2 105.458 -7.037 0.008 -0.040 0.300
O1 C1 #5 C2 7 3 37 2 124.666 4.698 -0.005 -0.041 0.707
C2 C1 #5 O1 37 3 7 2 124.666 4.698 0.008 0.001 0.007
C1 C2 #6 C3 3 37 37 1 130.051 15.576 0.008 0.053 0.179
C3 C2 #6 C1 37 37 3 1 130.051 15.576 0.007 0.062 0.217
C1 C2 #6 C7 3 37 37 1 108.023 -6.452 0.008 -0.022 0.179
C7 C2 #6 C1 37 37 3 1 108.023 -6.452 0.013 -0.047 0.217
C3 C2 #6 C7 37 37 37 0 121.921 1.944 0.007 -0.015 -0.411
C7 C2 #6 C3 37 37 37 0 121.921 1.944 0.013 -0.027 -0.411
C2 C3 #7 C4 37 37 37 0 117.163 -2.814 0.007 0.021 -0.411
C4 C3 #7 C2 37 37 37 0 117.163 -2.814 0.025 0.072 -0.411
C2 C3 #7 H1 37 37 5 0 121.225 0.654 0.007 0.003 0.250
H1 C3 #7 C2 5 37 37 0 121.225 0.654 0.001 0.001 0.279
C4 C3 #7 H1 37 37 5 0 121.612 1.041 0.025 0.016 0.250
H1 C3 #7 C4 5 37 37 0 121.612 1.041 0.001 0.001 0.279
C3 C4 #8 C5 37 37 37 0 120.916 0.939 0.025 -0.024 -0.411
C5 C4 #8 C3 37 37 37 0 120.916 0.939 0.037 -0.036 -0.411
C3 C4 #8 H2 37 37 5 0 119.661 -0.910 0.025 -0.014 0.250
H2 C4 #8 C3 5 37 37 0 119.661 -0.910 0.005 -0.003 0.279
C5 C4 #8 H2 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250
H2 C4 #8 C5 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279
C4 C5 #9 C6 37 37 37 0 120.917 0.940 0.037 -0.036 -0.411
C6 C5 #9 C4 37 37 37 0 120.917 0.940 0.025 -0.024 -0.411
C4 C5 #9 H3 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250
H3 C5 #9 C4 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279
C6 C5 #9 H3 37 37 5 0 119.659 -0.912 0.025 -0.014 0.250
H3 C5 #9 C6 5 37 37 0 119.659 -0.912 0.005 -0.003 0.279
C5 C6 #10 C7 37 37 37 0 117.163 -2.814 0.025 0.072 -0.411
C7 C6 #10 C5 37 37 37 0 117.163 -2.814 0.007 0.021 -0.411
C5 C6 #10 H4 37 37 5 0 121.613 1.042 0.025 0.016 0.250
H4 C6 #10 C5 5 37 37 0 121.613 1.042 0.001 0.001 0.279
C7 C6 #10 H4 37 37 5 0 121.224 0.653 0.007 0.003 0.250
H4 C6 #10 C7 5 37 37 0 121.224 0.653 0.001 0.001 0.279
C2 C7 #11 C6 37 37 37 0 121.919 1.942 0.013 -0.027 -0.411
C6 C7 #11 C2 37 37 37 0 121.919 1.942 0.007 -0.015 -0.411
C2 C7 #11 C8 37 37 3 1 108.024 -6.451 0.013 -0.047 0.217
C8 C7 #11 C2 3 37 37 1 108.024 -6.451 0.008 -0.022 0.179
C6 C7 #11 C8 37 37 3 1 130.052 15.577 0.007 0.062 0.217
C8 C7 #11 C6 3 37 37 1 130.052 15.577 0.008 0.053 0.179
N1 C8 #12 O2 10 3 7 0 129.834 2.682 0.007 0.016 0.353
O2 C8 #12 N1 7 3 10 0 129.834 2.682 -0.005 -0.026 0.771
N1 C8 #12 C7 10 3 37 2 105.458 -7.037 0.007 -0.037 0.300
C7 C8 #12 N1 37 3 10 2 105.458 -7.037 0.008 -0.040 0.300
O2 C8 #12 C7 7 3 37 2 124.667 4.699 -0.005 -0.041 0.707
C7 C8 #12 O2 37 3 7 2 124.667 4.699 0.008 0.001 0.007
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1949
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 H5 H6 #14 10 8 23 23 59.924 0.000 0.000
N1 N2 H6 H5 #13 10 8 23 23 -59.924 0.000 0.000
H5 N2 H6 N1 #2 23 8 23 10 59.565 0.000 0.000
N2 N1 C1 C8 #12 8 10 3 3 3.457 -0.005 -0.020
N2 N1 C8 C1 #5 8 10 3 3 -3.457 -0.005 -0.020
C1 N1 C8 N2 #1 3 10 3 8 3.130 -0.004 -0.020
N1 C1 O1 C2 #6 10 3 7 37 2.215 0.012 0.116
N1 C1 C2 O1 #3 10 3 37 7 -1.764 0.008 0.116
O1 C1 C2 N1 #2 7 3 37 10 2.068 0.011 0.116
C1 C2 C3 C7 #11 3 37 37 37 0.709 0.000 0.027
C1 C2 C7 C3 #7 3 37 37 37 -0.570 0.000 0.027
C3 C2 C7 C1 #5 37 37 37 3 0.639 0.000 0.027
C2 C3 C4 H1 #15 37 37 37 5 0.000 0.000 0.015
C2 C3 H1 C4 #8 37 37 5 37 0.000 0.000 0.015
C4 C3 H1 C2 #6 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H2 #16 37 37 37 5 -0.076 0.000 0.015
C3 C4 H2 C5 #9 37 37 5 37 0.075 0.000 0.015
C5 C4 H2 C3 #7 37 37 5 37 -0.075 0.000 0.015
C4 C5 C6 H3 #17 37 37 37 5 -0.070 0.000 0.015
C4 C5 H3 C6 #10 37 37 5 37 0.069 0.000 0.015
C6 C5 H3 C4 #8 37 37 5 37 -0.069 0.000 0.015
C5 C6 C7 H4 #18 37 37 37 5 0.000 0.000 0.015
C5 C6 H4 C7 #11 37 37 5 37 0.000 0.000 0.015
C7 C6 H4 C5 #9 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 C8 #12 37 37 37 3 0.634 0.000 0.027
C2 C7 C8 C6 #10 37 37 3 37 -0.566 0.000 0.027
C6 C7 C8 C2 #6 37 37 3 37 0.703 0.000 0.027
N1 C8 O2 C7 #11 10 3 7 37 -2.220 0.013 0.116
N1 C8 C7 O2 #4 10 3 37 7 1.769 0.008 0.116
O2 C8 C7 N1 #2 7 3 37 10 -2.073 0.011 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0494
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N2 N1 #2 C1 #5 O1 8 10 3 7 0 -1.936 0.007 0.000 6.000 0.000
N2 N1 #2 C1 #5 C2 8 10 3 37 2 -179.638 0.000 0.000 6.000 0.000
N2 N1 #2 C8 #12 O2 8 10 3 7 0 1.941 0.007 0.000 6.000 0.000
N2 N1 #2 C8 #12 C7 8 10 3 37 2 179.637 0.000 0.000 6.000 0.000
N1 C1 #5 C2 #6 C3 10 3 37 37 1 -178.774 0.001 0.000 2.500 0.000
N1 C1 #5 C2 #6 C7 10 3 37 37 1 1.972 0.003 0.000 2.500 0.000
N1 C8 #12 C7 #11 C2 10 3 37 37 1 -1.968 0.003 0.000 2.500 0.000
N1 C8 #12 C7 #11 C6 10 3 37 37 1 178.771 0.001 0.000 2.500 0.000
O1 C1 #5 N1 #2 C8 7 3 10 3 0 174.310 -0.007 0.776 -0.585 -0.145
O1 C1 #5 C2 #6 C3 7 3 37 37 1 3.372 0.008 0.000 2.256 0.000
O1 C1 #5 C2 #6 C7 7 3 37 37 1 -175.883 0.012 0.000 2.256 0.000
O2 C8 #12 N1 #2 C1 7 3 10 3 0 -174.305 -0.007 0.776 -0.585 -0.145
O2 C8 #12 C7 #11 C2 7 3 37 37 1 175.881 0.012 0.000 2.256 0.000
O2 C8 #12 C7 #11 C6 7 3 37 37 1 -3.379 0.008 0.000 2.256 0.000
C1 N1 #2 N2 #1 H5 3 10 8 23 0 145.333 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #1 H6 3 10 8 23 0 30.518 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #12 C7 3 10 3 37 2 3.391 0.021 0.000 6.000 0.000
C1 C2 #6 C3 #7 C4 3 37 37 37 0 -179.357 0.001 0.000 7.000 0.000
C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.630 0.001 0.000 7.000 0.000
C1 C2 #6 C7 #11 C6 3 37 37 37 0 179.331 0.001 0.000 7.000 0.000
C1 C2 #6 C7 #11 C8 3 37 37 3 0 -0.002 0.000 0.000 7.000 0.000
C2 C1 #5 N1 #2 C8 37 3 10 3 2 -3.392 0.021 0.000 6.000 0.000
C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.190 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.898 0.000 0.000 7.000 0.000
C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.185 0.000 0.000 7.000 0.000
C2 C7 #11 C6 #10 H4 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000
C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C2 #6 C7 #11 C8 37 37 37 3 0 -179.330 0.001 0.000 7.000 0.000
C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #8 C5 #9 H3 37 37 37 5 0 179.916 0.000 0.000 7.000 0.000
C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.191 0.000 0.000 7.000 0.000
C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000
C4 C5 #9 C6 #10 H4 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 C8 37 37 37 3 0 179.357 0.001 0.000 7.000 0.000
C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000
C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000
C7 C6 #10 C5 #9 H3 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000
C8 N1 #2 N2 #1 H5 3 10 8 23 0 -30.521 0.000 0.000 0.000 0.000
C8 N1 #2 N2 #1 H6 3 10 8 23 0 -145.337 0.000 0.000 0.000 0.000
C8 C7 #11 C6 #10 H4 3 37 37 5 0 -0.624 0.001 0.000 7.000 0.000
H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.115 0.000 0.000 7.000 0.000
H2 C4 #8 C5 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H3 C5 #9 C6 #10 H4 5 37 37 5 0 -0.122 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0954
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.230 15.042 30.677 -15.635 45.188 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 N2 #1 2.938 0.698 1.415 -0.717 34.633 3.805 0.067
O2 #4 N2 #1 2.938 0.698 1.415 -0.717 34.633 3.805 0.067
C1 #5 O2 #4 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066
C2 #6 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069
C2 #6 O2 #4 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061
C3 #7 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068
C3 #7 O1 #3 3.047 0.566 1.186 -0.620 6.876 3.916 0.061
C4 #8 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068
C4 #8 O1 #3 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061
C4 #8 C1 #5 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067
C5 #9 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068
C5 #9 O2 #4 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061
C5 #9 C1 #5 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067
C5 #9 C2 #6 2.754 4.554 6.585 -2.031 -1.148 4.193 0.068
C6 #10 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068
C6 #10 O2 #4 3.047 0.566 1.186 -0.620 6.876 3.916 0.061
C6 #10 C1 #5 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067
C6 #10 C3 #7 2.848 3.284 4.927 -1.643 1.934 4.193 0.068
C7 #11 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069
C7 #11 O1 #3 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061
C7 #11 C4 #8 2.754 4.553 6.584 -2.031 -1.148 4.193 0.068
C8 #12 O1 #3 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066
C8 #12 C3 #7 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067
C8 #12 C4 #8 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067
C8 #12 C5 #9 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067
H5 #13 C1 #5 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033
H5 #13 C8 #12 2.537 0.362 0.721 -0.359 18.848 3.299 0.033
H6 #14 C1 #5 2.537 0.362 0.721 -0.359 18.848 3.299 0.033
H6 #14 C8 #12 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033
H1 #15 O1 #3 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036
H1 #15 C1 #5 2.893 0.177 0.418 -0.241 6.903 3.633 0.027
H1 #15 C5 #9 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025
H1 #15 C6 #10 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025
H1 #15 C7 #11 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H2 #16 C2 #6 3.366 0.001 0.108 -0.107 0.943 3.793 0.025
H2 #16 C6 #10 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H2 #16 C7 #11 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025
H2 #16 H1 #15 2.507 0.041 0.171 -0.130 2.192 2.970 0.022
H3 #17 C2 #6 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025
H3 #17 C3 #7 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H3 #17 C7 #11 3.366 0.001 0.108 -0.107 0.943 3.793 0.025
H3 #17 H2 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H4 #18 O2 #4 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036
H4 #18 C2 #6 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #18 C3 #7 3.934 -0.023 0.015 -0.039 -1.876 3.793 0.025
H4 #18 C4 #8 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025
H4 #18 C8 #12 2.893 0.177 0.418 -0.241 6.903 3.633 0.027
H4 #18 H3 #17 2.507 0.041 0.171 -0.130 2.192 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: COYVIV
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S11 #1 44 C21 #2 63 N31 #3 66 N41 #4 66
C51 #5 63 C61 #6 37 C71 #7 37 C81 #8 37
C91 #9 37 C101 #10 37 C111 #11 37 N121 #12 40
S131 #13 18 O141 #14 32 O151 #15 32 N161 #16 43
C171 #17 1 H1 #18 28 H2 #19 28 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28
H8 #25 5 H9 #26 5 H10 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S11 #1 STHI C21 #2 C5A N31 #3 N5B N41 #4 N5B
C51 #5 C5A C61 #6 CB C71 #7 CB C81 #8 CB
C91 #9 CB C101 #10 CB C111 #11 CB N121 #12 NC=N
S131 #13 SO2N O141 #14 O2S O151 #15 O2S N161 #16 NSO2
C171 #17 CR H1 #18 HNCN H2 #19 HNCN H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNSO
H8 #25 HC H9 #26 HC H10 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S11 #1 -0.080 C21 #2 0.462 N31 #3 -0.338 N41 #4 -0.338
C51 #5 0.325 C61 #6 0.053 C71 #7 -0.150 C81 #8 -0.150
C91 #9 -0.150 C101 #10 -0.150 C111 #11 -0.009 N121 #12 -0.884
S131 #13 1.447 O141 #14 -0.650 O151 #15 -0.650 N161 #16 -0.914
C171 #17 0.356 H1 #18 0.400 H2 #19 0.400 H3 #20 0.150
H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.420
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S11 #1 0.000 C21 #2 0.000 N31 #3 0.000 N41 #4 0.000
C51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C81 #8 0.000
C91 #9 0.000 C101 #10 0.000 C111 #11 0.000 N121 #12 0.000
S131 #13 0.000 O141 #14 0.000 O151 #15 0.000 N161 #16 0.000
C171 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -76.17420
Bond Stretching 2.27912
Angle Bending 7.25327
Out-of-Plane Bending -0.66988
Stretch-Bend 0.23182
Bond Torsion
Rotatable Bonds -0.22752
Ring Bonds 0.18462
Total Torsion -0.04290
Nonbonded
vdW Repulsion 49.10412
vdW Attraction -29.74912
Net vdW 19.35500
Electrostatic -104.58063
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S11 #1 C21 #2 44 63 0 1.719 1.717 0.002 0.001 3.589
S11 #1 C51 #5 44 63 0 1.716 1.717 -0.001 0.000 3.589
C21 #2 N31 #3 63 66 0 1.315 1.313 0.002 0.002 8.326
C21 #2 N121 #12 63 40 0 1.348 1.348 0.000 0.000 6.733
N31 #3 N41 #4 66 66 0 1.378 1.368 0.010 0.028 3.874
N41 #4 C51 #5 66 63 0 1.318 1.313 0.005 0.012 8.326
C51 #5 C61 #6 63 37 1 1.461 1.436 0.025 0.215 5.178
C61 #6 C71 #7 37 37 0 1.407 1.374 0.033 0.404 5.573
C61 #6 C111 #11 37 37 0 1.406 1.374 0.032 0.392 5.573
C71 #7 C81 #8 37 37 0 1.397 1.374 0.023 0.208 5.573
C71 #7 H3 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C81 #8 C91 #9 37 37 0 1.392 1.374 0.018 0.127 5.573
C81 #8 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C91 #9 C101 #10 37 37 0 1.394 1.374 0.020 0.154 5.573
C91 #9 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C101 #10 C111 #11 37 37 0 1.404 1.374 0.030 0.335 5.573
C101 #10 H6 #23 37 5 0 1.089 1.084 0.005 0.009 5.306
C111 #11 S131 #13 37 18 0 1.783 1.770 0.013 0.040 3.281
N121 #12 H1 #18 40 28 0 1.014 1.018 -0.004 0.008 6.576
N121 #12 H2 #19 40 28 0 1.015 1.018 -0.003 0.004 6.576
S131 #13 O141 #14 18 32 0 1.446 1.450 -0.004 0.014 10.748
S131 #13 O151 #15 18 32 0 1.448 1.450 -0.002 0.004 10.748
S131 #13 N161 #16 18 43 0 1.679 1.710 -0.031 0.245 3.301
N161 #16 C171 #17 43 1 0 1.458 1.472 -0.014 0.055 3.971
N161 #16 H7 #24 43 28 0 1.028 1.028 0.000 0.000 6.265
C171 #17 H8 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C171 #17 H9 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C171 #17 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2791
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 S11 #1 C51 63 44 63 0 87.497 88.495 -0.998 0.043 1.962
S11 C21 #2 N31 44 63 66 0 113.863 114.516 -0.653 0.008 0.854
S11 C21 #2 N121 44 63 40 0 121.552 125.881 -4.329 0.399 0.943
N31 C21 #2 N121 66 63 40 0 124.583 130.926 -6.343 0.866 0.940
C21 N31 #3 N41 63 66 66 0 112.501 106.735 5.766 0.984 1.406
N31 N41 #4 C51 66 66 63 0 112.018 106.735 5.283 0.828 1.406
S11 C51 #5 N41 44 63 66 0 114.103 114.516 -0.413 0.003 0.854
S11 C51 #5 C61 44 63 37 1 121.346 121.637 -0.291 0.002 0.915
N41 C51 #5 C61 66 63 37 1 124.536 128.130 -3.594 0.253 0.871
C51 C61 #6 C71 63 37 37 1 119.128 120.190 -1.062 0.022 0.894
C51 C61 #6 C111 63 37 37 1 122.549 120.190 2.359 0.107 0.894
C71 C61 #6 C111 37 37 37 0 118.263 119.977 -1.714 0.044 0.669
C61 C71 #7 C81 37 37 37 0 120.958 119.977 0.981 0.014 0.669
C61 C71 #7 H3 37 37 5 0 120.426 120.571 -0.145 0.000 0.563
C81 C71 #7 H3 37 37 5 0 118.611 120.571 -1.960 0.048 0.563
C71 C81 #8 C91 37 37 37 0 120.111 119.977 0.134 0.000 0.669
C71 C81 #8 H4 37 37 5 0 119.945 120.571 -0.626 0.005 0.563
C91 C81 #8 H4 37 37 5 0 119.944 120.571 -0.627 0.005 0.563
C81 C91 #9 C101 37 37 37 0 119.937 119.977 -0.040 0.000 0.669
C81 C91 #9 H5 37 37 5 0 120.073 120.571 -0.498 0.003 0.563
C101 C91 #9 H5 37 37 5 0 119.989 120.571 -0.582 0.004 0.563
C91 C101 #10 C111 37 37 37 0 120.056 119.977 0.079 0.000 0.669
C91 C101 #10 H6 37 37 5 0 119.090 120.571 -1.481 0.027 0.563
C111 C101 #10 H6 37 37 5 0 120.851 120.571 0.280 0.001 0.563
C61 C111 #11 C101 37 37 37 0 120.671 119.977 0.694 0.007 0.669
C61 C111 #11 S131 37 37 18 0 121.088 113.991 7.097 1.080 1.029
C101 C111 #11 S131 37 37 18 0 118.161 113.991 4.170 0.381 1.029
C21 N121 #12 H1 63 40 28 0 116.606 116.188 0.418 0.003 0.670
C21 N121 #12 H2 63 40 28 0 114.714 116.188 -1.474 0.032 0.670
H1 N121 #12 H2 28 40 28 0 112.794 109.160 3.634 0.158 0.560
C111 S131 #13 O141 37 18 32 0 107.380 105.280 2.100 0.143 1.497
C111 S131 #13 O151 37 18 32 0 107.715 105.280 2.435 0.191 1.497
C111 S131 #13 N161 37 18 43 0 103.757 99.200 4.557 0.624 1.416
O141 S131 #13 O151 32 18 32 0 120.982 120.924 0.058 0.000 1.569
O141 S131 #13 N161 32 18 43 0 108.194 108.548 -0.354 0.004 1.569
O151 S131 #13 N161 32 18 43 0 107.520 108.548 -1.028 0.037 1.569
S131 N161 #16 C171 18 43 1 0 118.909 115.011 3.898 0.362 1.116
S131 N161 #16 H7 18 43 28 0 112.214 116.881 -4.667 0.310 0.628
C171 N161 #16 H7 1 43 28 0 116.207 113.739 2.468 0.085 0.646
N161 C171 #17 H8 43 1 5 0 111.657 109.083 2.574 0.099 0.692
N161 C171 #17 H9 43 1 5 0 110.595 109.083 1.512 0.034 0.692
N161 C171 #17 H10 43 1 5 0 108.774 109.083 -0.309 0.001 0.692
H8 C171 #17 H9 5 1 5 0 109.969 108.836 1.133 0.014 0.516
H8 C171 #17 H10 5 1 5 0 107.805 108.836 -1.031 0.012 0.516
H9 C171 #17 H10 5 1 5 0 107.918 108.836 -0.918 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 7.2533
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 S11 #1 C51 63 44 63 0 87.497 -0.998 0.002 -0.002 0.591
C51 S11 #1 C21 63 44 63 0 87.497 -0.998 -0.001 0.001 0.591
S11 C21 #2 N31 44 63 66 0 113.863 -0.653 0.002 -0.001 0.542
N31 C21 #2 S11 66 63 44 0 113.863 -0.653 0.002 -0.001 0.365
S11 C21 #2 N121 44 63 40 0 121.552 -4.329 0.002 -0.009 0.500
N121 C21 #2 S11 40 63 44 0 121.552 -4.329 0.000 0.001 0.300
N31 C21 #2 N121 66 63 40 0 124.583 -6.343 0.002 -0.009 0.300
N121 C21 #2 N31 40 63 66 0 124.583 -6.343 0.000 0.002 0.300
C21 N31 #3 N41 63 66 66 0 112.501 5.766 0.002 0.006 0.234
N41 N31 #3 C21 66 66 63 0 112.501 5.766 0.010 0.011 0.077
N31 N41 #4 C51 66 66 63 0 112.018 5.283 0.010 0.010 0.077
C51 N41 #4 N31 63 66 66 0 112.018 5.283 0.005 0.014 0.234
S11 C51 #5 N41 44 63 66 0 114.103 -0.413 -0.001 0.000 0.542
N41 C51 #5 S11 66 63 44 0 114.103 -0.413 0.005 -0.002 0.365
S11 C51 #5 C61 44 63 37 1 121.346 -0.291 -0.001 0.000 0.500
C61 C51 #5 S11 37 63 44 1 121.346 -0.291 0.025 -0.005 0.300
N41 C51 #5 C61 66 63 37 1 124.536 -3.594 0.005 -0.012 0.300
C61 C51 #5 N41 37 63 66 1 124.536 -3.594 0.025 -0.067 0.300
C51 C61 #6 C71 63 37 37 2 119.128 -1.062 0.025 -0.020 0.300
C71 C61 #6 C51 37 37 63 2 119.128 -1.062 0.033 -0.026 0.300
C51 C61 #6 C111 63 37 37 2 122.549 2.359 0.025 0.044 0.300
C111 C61 #6 C51 37 37 63 2 122.549 2.359 0.032 0.057 0.300
C71 C61 #6 C111 37 37 37 0 118.263 -1.714 0.033 0.058 -0.411
C111 C61 #6 C71 37 37 37 0 118.263 -1.714 0.032 0.057 -0.411
C61 C71 #7 C81 37 37 37 0 120.958 0.981 0.033 -0.033 -0.411
C81 C71 #7 C61 37 37 37 0 120.958 0.981 0.023 -0.024 -0.411
C61 C71 #7 H3 37 37 5 0 120.426 -0.145 0.033 -0.003 0.250
H3 C71 #7 C61 5 37 37 0 120.426 -0.145 0.005 -0.001 0.279
C81 C71 #7 H3 37 37 5 0 118.611 -1.960 0.023 -0.029 0.250
H3 C71 #7 C81 5 37 37 0 118.611 -1.960 0.005 -0.007 0.279
C71 C81 #8 C91 37 37 37 0 120.111 0.134 0.023 -0.003 -0.411
C91 C81 #8 C71 37 37 37 0 120.111 0.134 0.018 -0.003 -0.411
C71 C81 #8 H4 37 37 5 0 119.945 -0.626 0.023 -0.009 0.250
H4 C81 #8 C71 5 37 37 0 119.945 -0.626 0.004 -0.002 0.279
C91 C81 #8 H4 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250
H4 C81 #8 C91 5 37 37 0 119.944 -0.627 0.004 -0.002 0.279
C81 C91 #9 C101 37 37 37 0 119.937 -0.040 0.018 0.001 -0.411
C101 C91 #9 C81 37 37 37 0 119.937 -0.040 0.020 0.001 -0.411
C81 C91 #9 H5 37 37 5 0 120.073 -0.498 0.018 -0.006 0.250
H5 C91 #9 C81 5 37 37 0 120.073 -0.498 0.004 -0.001 0.279
C101 C91 #9 H5 37 37 5 0 119.989 -0.582 0.020 -0.007 0.250
H5 C91 #9 C101 5 37 37 0 119.989 -0.582 0.004 -0.002 0.279
C91 C101 #10 C111 37 37 37 0 120.056 0.079 0.020 -0.002 -0.411
C111 C101 #10 C91 37 37 37 0 120.056 0.079 0.030 -0.002 -0.411
C91 C101 #10 H6 37 37 5 0 119.090 -1.481 0.020 -0.019 0.250
H6 C101 #10 C91 5 37 37 0 119.090 -1.481 0.005 -0.005 0.279
C111 C101 #10 H6 37 37 5 0 120.851 0.280 0.030 0.005 0.250
H6 C101 #10 C111 5 37 37 0 120.851 0.280 0.005 0.001 0.279
C61 C111 #11 C101 37 37 37 0 120.671 0.694 0.032 -0.023 -0.411
C101 C111 #11 C61 37 37 37 0 120.671 0.694 0.030 -0.021 -0.411
C61 C111 #11 S131 37 37 18 0 121.088 7.097 0.032 0.173 0.300
S131 C111 #11 C61 18 37 37 0 121.088 7.097 0.013 0.118 0.500
C101 C111 #11 S131 37 37 18 0 118.161 4.170 0.030 0.094 0.300
S131 C111 #11 C101 18 37 37 0 118.161 4.170 0.013 0.069 0.500
C21 N121 #12 H1 63 40 28 0 116.606 0.418 0.000 0.000 0.300
H1 N121 #12 C21 28 40 63 0 116.606 0.418 -0.004 0.000 0.100
C21 N121 #12 H2 63 40 28 0 114.714 -1.474 0.000 0.000 0.300
H2 N121 #12 C21 28 40 63 0 114.714 -1.474 -0.003 0.001 0.100
H1 N121 #12 H2 28 40 28 0 112.794 3.634 -0.004 -0.004 0.094
H2 N121 #12 H1 28 40 28 0 112.794 3.634 -0.003 -0.002 0.094
C111 S131 #13 O141 37 18 32 0 107.380 2.100 0.013 0.021 0.300
O141 S131 #13 C111 32 18 37 0 107.380 2.100 -0.004 -0.007 0.300
C111 S131 #13 O151 37 18 32 0 107.715 2.435 0.013 0.024 0.300
O151 S131 #13 C111 32 18 37 0 107.715 2.435 -0.002 -0.004 0.300
C111 S131 #13 N161 37 18 43 0 103.757 4.557 0.013 0.046 0.300
N161 S131 #13 C111 43 18 37 0 103.757 4.557 -0.031 -0.107 0.300
O141 S131 #13 O151 32 18 32 0 120.982 0.058 -0.004 0.000 0.404
O151 S131 #13 O141 32 18 32 0 120.982 0.058 -0.002 0.000 0.404
O141 S131 #13 N161 32 18 43 0 108.194 -0.354 -0.004 0.001 0.384
N161 S131 #13 O141 43 18 32 0 108.194 -0.354 -0.031 0.008 0.281
O151 S131 #13 N161 32 18 43 0 107.520 -1.028 -0.002 0.002 0.384
N161 S131 #13 O151 43 18 32 0 107.520 -1.028 -0.031 0.023 0.281
S131 N161 #16 C171 18 43 1 0 118.909 3.898 -0.031 -0.152 0.500
C171 N161 #16 S131 1 43 18 0 118.909 3.898 -0.014 -0.040 0.300
S131 N161 #16 H7 18 43 28 0 112.214 -4.667 -0.031 0.128 0.350
H7 N161 #16 S131 28 43 18 0 112.214 -4.667 0.000 0.000 0.050
C171 N161 #16 H7 1 43 28 0 116.207 2.468 -0.014 -0.025 0.300
H7 N161 #16 C171 28 43 1 0 116.207 2.468 0.000 0.000 0.100
N161 C171 #17 H8 43 1 5 0 111.657 2.574 -0.014 -0.026 0.300
H8 C171 #17 N161 5 1 43 0 111.657 2.574 0.000 0.000 0.100
N161 C171 #17 H9 43 1 5 0 110.595 1.512 -0.014 -0.016 0.300
H9 C171 #17 N161 5 1 43 0 110.595 1.512 0.000 0.000 0.100
N161 C171 #17 H10 43 1 5 0 108.774 -0.309 -0.014 0.003 0.300
H10 C171 #17 N161 5 1 43 0 108.774 -0.309 0.001 0.000 0.100
H8 C171 #17 H9 5 1 5 0 109.969 1.133 0.000 0.000 0.115
H9 C171 #17 H8 5 1 5 0 109.969 1.133 0.000 0.000 0.115
H8 C171 #17 H10 5 1 5 0 107.805 -1.031 0.000 0.000 0.115
H10 C171 #17 H8 5 1 5 0 107.805 -1.031 0.001 0.000 0.115
H9 C171 #17 H10 5 1 5 0 107.918 -0.918 0.000 0.000 0.115
H10 C171 #17 H9 5 1 5 0 107.918 -0.918 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2318
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C21 N31 N121 #12 44 63 66 40 -0.420 0.000 0.050
S11 C21 N121 N31 #3 44 63 40 66 0.451 0.000 0.050
N31 C21 N121 S11 #1 66 63 40 44 -0.467 0.000 0.050
S11 C51 N41 C61 #6 44 63 66 37 1.123 0.001 0.050
S11 C51 C61 N41 #4 44 63 37 66 -1.200 0.002 0.050
N41 C51 C61 S11 #1 66 63 37 44 1.244 0.002 0.050
C51 C61 C71 C111 #11 63 37 37 37 2.426 0.005 0.035
C51 C61 C111 C71 #7 63 37 37 37 -2.515 0.005 0.035
C71 C61 C111 C51 #5 37 37 37 63 2.406 0.004 0.035
C61 C71 C81 H3 #20 37 37 37 5 -0.683 0.000 0.015
C61 C71 H3 C81 #8 37 37 5 37 0.679 0.000 0.015
C81 C71 H3 C61 #6 37 37 5 37 -0.667 0.000 0.015
C71 C81 C91 H4 #21 37 37 37 5 -0.131 0.000 0.015
C71 C81 H4 C91 #9 37 37 5 37 0.131 0.000 0.015
C91 C81 H4 C71 #7 37 37 5 37 -0.131 0.000 0.015
C81 C91 C101 H5 #22 37 37 37 5 0.282 0.000 0.015
C81 C91 H5 C101 #10 37 37 5 37 -0.282 0.000 0.015
C101 C91 H5 C81 #8 37 37 5 37 0.282 0.000 0.015
C91 C101 C111 H6 #23 37 37 37 5 0.499 0.000 0.015
C91 C101 H6 C111 #11 37 37 5 37 -0.495 0.000 0.015
C111 C101 H6 C91 #9 37 37 5 37 0.503 0.000 0.015
C61 C111 C101 S131 #13 37 37 37 18 -2.830 0.006 0.035
C61 C111 S131 C101 #10 37 37 18 37 2.842 0.006 0.035
C101 C111 S131 C61 #6 37 37 18 37 -2.761 0.006 0.035
C21 N121 H1 H2 #19 63 40 28 28 39.939 -0.245 -0.007
C21 N121 H2 H1 #18 63 40 28 28 -39.188 -0.236 -0.007
H1 N121 H2 C21 #2 28 40 28 63 38.508 -0.228 -0.007
S131 N161 C171 H7 #24 18 43 1 28 36.171 0.000 0.000
S131 N161 H7 C171 #17 18 43 28 1 -33.923 0.000 0.000
C171 N161 H7 S131 #13 1 43 28 18 35.159 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6699
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S11 C21 #2 N31 #3 N41 44 63 66 66 0 0.490 0.001 0.000 7.000 0.000
S11 C21 #2 N121 #12 H1 44 63 40 28 0 -25.643 0.674 0.000 3.600 0.000
S11 C21 #2 N121 #12 H2 44 63 40 28 0 -160.676 0.394 0.000 3.600 0.000
S11 C51 #5 N41 #4 N31 44 63 66 66 0 -1.273 0.003 0.000 7.000 0.000
S11 C51 #5 C61 #6 C71 44 63 37 37 1 -65.993 1.502 0.000 1.800 0.000
S11 C51 #5 C61 #6 C111 44 63 37 37 1 116.886 1.432 0.000 1.800 0.000
C21 S11 #1 C51 #5 N41 63 44 63 66 0 1.278 0.003 0.000 7.000 0.000
C21 S11 #1 C51 #5 C61 63 44 63 37 0 -177.407 0.014 0.000 7.000 0.000
C21 N31 #3 N41 #4 C51 63 66 66 63 0 0.498 0.001 0.000 7.000 0.000
N31 C21 #2 S11 #1 C51 66 63 44 63 0 -0.982 0.002 0.000 7.000 0.000
N31 C21 #2 N121 #12 H1 66 63 40 28 0 153.809 0.701 0.000 3.600 0.000
N31 C21 #2 N121 #12 H2 66 63 40 28 0 18.776 0.373 0.000 3.600 0.000
N31 N41 #4 C51 #5 C61 66 66 63 37 0 177.364 0.015 0.000 7.000 0.000
N41 N31 #3 C21 #2 N121 66 66 63 40 0 -178.999 0.002 0.000 7.000 0.000
N41 C51 #5 C61 #6 C71 66 63 37 37 1 115.464 1.467 0.000 1.800 0.000
N41 C51 #5 C61 #6 C111 66 63 37 37 1 -61.657 1.394 0.000 1.800 0.000
C51 S11 #1 C21 #2 N121 63 44 63 40 0 178.524 0.005 0.000 7.000 0.000
C51 C61 #6 C71 #7 C81 63 37 37 37 0 -177.760 0.011 0.000 7.000 0.000
C51 C61 #6 C71 #7 H3 63 37 37 5 0 1.448 0.004 0.000 7.000 0.000
C51 C61 #6 C111 #11 C101 63 37 37 37 0 177.899 0.009 0.000 7.000 0.000
C51 C61 #6 C111 #11 S131 63 37 37 18 0 -5.406 0.062 0.000 7.000 0.000
C61 C71 #7 C81 #8 C91 37 37 37 37 0 0.159 0.000 0.000 7.000 0.000
C61 C71 #7 C81 #8 H4 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000
C61 C111 #11 C101 #10 C91 37 37 37 37 0 -0.641 0.001 0.000 7.000 0.000
C61 C111 #11 C101 #10 H6 37 37 37 5 0 178.778 0.003 0.000 7.000 0.000
C61 C111 #11 S131 #13 O141 37 37 18 32 0 -45.791 -0.723 -0.173 -0.965 -0.610
C61 C111 #11 S131 #13 O151 37 37 18 32 0 -177.567 -0.004 -0.173 -0.965 -0.610
C61 C111 #11 S131 #13 N161 37 37 18 43 0 68.632 -1.373 0.228 -1.741 -0.371
C71 C61 #6 C111 #11 C101 37 37 37 37 0 0.754 0.001 0.000 7.000 0.000
C71 C61 #6 C111 #11 S131 37 37 37 18 0 177.449 0.014 0.000 7.000 0.000
C71 C81 #8 C91 #9 C101 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000
C71 C81 #8 C91 #9 H5 37 37 37 5 0 -179.704 0.000 0.000 7.000 0.000
C81 C71 #7 C61 #6 C111 37 37 37 37 0 -0.515 0.001 0.000 7.000 0.000
C81 C91 #9 C101 #10 C111 37 37 37 37 0 0.269 0.000 0.000 7.000 0.000
C81 C91 #9 C101 #10 H6 37 37 37 5 0 -179.160 0.002 0.000 7.000 0.000
C91 C81 #8 C71 #7 H3 37 37 37 5 0 -179.063 0.002 0.000 7.000 0.000
C91 C101 #10 C111 #11 S131 37 37 37 18 0 -177.431 0.014 0.000 7.000 0.000
C101 C91 #9 C81 #8 H4 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000
C101 C111 #11 S131 #13 O141 37 37 18 32 0 130.985 -1.141 -0.173 -0.965 -0.610
C101 C111 #11 S131 #13 O151 37 37 18 32 0 -0.792 -0.783 -0.173 -0.965 -0.610
C101 C111 #11 S131 #13 N161 37 37 18 43 0 -114.592 -1.737 0.228 -1.741 -0.371
C111 C61 #6 C71 #7 H3 37 37 37 5 0 178.693 0.004 0.000 7.000 0.000
C111 C101 #10 C91 #9 H5 37 37 37 5 0 179.943 0.000 0.000 7.000 0.000
C111 S131 #13 N161 #16 C171 37 18 43 1 0 61.023 -1.383 -1.139 -0.703 1.088
C111 S131 #13 N161 #16 H7 37 18 43 28 0 -79.370 -3.270 -2.014 -1.646 -2.068
S131 C111 #11 C101 #10 H6 18 37 37 5 0 1.988 0.008 0.000 7.000 0.000
S131 N161 #16 C171 #17 H8 18 43 1 5 0 45.544 -0.164 0.357 -0.918 0.000
S131 N161 #16 C171 #17 H9 18 43 1 5 0 -77.260 -0.655 0.357 -0.918 0.000
S131 N161 #16 C171 #17 H10 18 43 1 5 0 164.390 -0.060 0.357 -0.918 0.000
O141 S131 #13 N161 #16 C171 32 18 43 1 0 174.863 0.041 1.588 1.499 1.410
O141 S131 #13 N161 #16 H7 32 18 43 28 0 34.470 0.591 0.528 0.342 0.000
O151 S131 #13 N161 #16 C171 32 18 43 1 0 -52.917 2.275 1.588 1.499 1.410
O151 S131 #13 N161 #16 H7 32 18 43 28 0 166.690 0.025 0.528 0.342 0.000
H3 C71 #7 C81 #8 H4 5 37 37 5 0 0.785 0.001 0.000 7.000 0.000
H4 C81 #8 C91 #9 H5 5 37 37 5 0 0.448 0.000 0.000 7.000 0.000
H5 C91 #9 C101 #10 H6 5 37 37 5 0 0.515 0.001 0.000 7.000 0.000
H7 N161 #16 C171 #17 H8 28 43 1 5 0 -175.590 0.006 -0.249 0.382 0.343
H7 N161 #16 C171 #17 H9 28 43 1 5 0 61.606 0.113 -0.249 0.382 0.343
H7 N161 #16 C171 #17 H10 28 43 1 5 0 -56.744 0.077 -0.249 0.382 0.343
TOTAL TORSION STRAIN ENERGY = -0.0429
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-85.453 19.355 49.104 -29.749 -104.581 -0.228
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C61 #6 C21 #2 3.814 -0.030 0.222 -0.251 1.579 4.193 0.068
C61 #6 N31 #3 3.638 -0.038 0.179 -0.217 -1.210 3.955 0.063
C71 #7 S11 #1 3.380 1.008 2.256 -1.248 0.871 4.286 0.134
C71 #7 C21 #2 4.623 -0.052 0.019 -0.072 -4.926 4.193 0.068
C71 #7 N41 #4 3.493 0.011 0.294 -0.283 3.565 3.955 0.063
C81 #8 S11 #1 4.695 -0.106 0.041 -0.147 0.840 4.286 0.134
C81 #8 C51 #5 3.764 -0.014 0.261 -0.274 -3.185 4.193 0.068
C91 #9 C51 #5 4.279 -0.066 0.052 -0.119 -3.741 4.193 0.068
C91 #9 C61 #6 2.819 3.635 5.387 -1.752 -0.690 4.193 0.068
C101 #10 S11 #1 5.044 -0.076 0.016 -0.092 0.782 4.286 0.134
C101 #10 N41 #4 4.504 -0.042 0.012 -0.054 3.698 3.955 0.063
C101 #10 C51 #5 3.795 -0.024 0.236 -0.260 -3.159 4.193 0.068
C101 #10 C71 #7 2.789 4.044 5.921 -1.877 1.974 4.193 0.068
C111 #11 S11 #1 3.847 -0.027 0.514 -0.541 0.046 4.286 0.134
C111 #11 C21 #2 4.757 -0.046 0.013 -0.059 -0.287 4.193 0.068
C111 #11 N31 #3 4.425 -0.046 0.015 -0.060 0.226 3.955 0.063
C111 #11 N41 #4 3.186 0.332 0.845 -0.513 0.234 3.955 0.063
C111 #11 C81 #8 2.792 4.001 5.866 -1.865 0.118 4.193 0.068
N121 #12 N41 #4 3.532 -0.056 0.158 -0.214 20.782 3.767 0.070
N121 #12 C51 #5 3.703 -0.034 0.212 -0.245 -19.071 4.055 0.068
S131 #13 S11 #1 4.313 -0.251 0.185 -0.435 -8.810 4.203 0.258
S131 #13 C21 #2 4.778 -0.080 0.018 -0.098 45.993 4.100 0.133
S131 #13 N31 #3 4.313 -0.093 0.028 -0.121 -37.236 3.830 0.132
S131 #13 N41 #4 3.328 0.088 0.748 -0.660 -48.087 3.830 0.132
S131 #13 C51 #5 3.130 1.639 3.174 -1.535 36.847 4.100 0.133
S131 #13 C71 #7 4.075 -0.133 0.144 -0.278 -13.104 4.100 0.133
S131 #13 C81 #8 4.573 -0.098 0.032 -0.130 -15.589 4.100 0.133
S131 #13 C91 #9 4.047 -0.133 0.157 -0.290 -13.193 4.100 0.133
O141 #14 S11 #1 3.614 0.008 0.533 -0.525 4.713 4.075 0.120
O141 #14 C21 #2 4.043 -0.063 0.049 -0.111 -24.368 3.955 0.064
O141 #14 N31 #3 3.890 -0.063 0.029 -0.092 18.521 3.620 0.074
O141 #14 N41 #4 3.295 -0.033 0.240 -0.274 21.814 3.620 0.074
O141 #14 C51 #5 2.983 0.933 1.733 -0.800 -23.140 3.955 0.064
O141 #14 C61 #6 3.113 0.502 1.111 -0.609 -2.713 3.955 0.064
O141 #14 C71 #7 4.448 -0.046 0.014 -0.060 7.198 3.955 0.064
O141 #14 C101 #10 3.736 -0.054 0.132 -0.187 6.414 3.955 0.064
O151 #15 C51 #5 4.524 -0.042 0.011 -0.053 -15.342 3.955 0.064
O151 #15 C61 #6 3.921 -0.064 0.072 -0.136 -2.161 3.955 0.064
O151 #15 C91 #9 4.280 -0.054 0.023 -0.077 7.477 3.955 0.064
O151 #15 C101 #10 2.890 1.394 2.373 -0.980 8.260 3.955 0.064
N161 #16 S11 #1 4.703 -0.090 0.026 -0.117 5.107 4.162 0.130
N161 #16 C21 #2 4.630 -0.045 0.012 -0.057 -29.960 4.055 0.068
N161 #16 N31 #3 3.747 -0.070 0.075 -0.146 27.019 3.767 0.070
N161 #16 N41 #4 2.805 1.201 2.149 -0.948 35.929 3.767 0.070
N161 #16 C51 #5 3.281 0.329 0.866 -0.537 -29.609 4.055 0.068
N161 #16 C61 #6 3.337 0.236 0.717 -0.481 -3.560 4.055 0.068
N161 #16 C71 #7 4.623 -0.045 0.012 -0.057 9.740 4.055 0.068
N161 #16 C101 #10 3.737 -0.042 0.189 -0.231 9.014 4.055 0.068
C171 #17 N41 #4 3.594 -0.058 0.134 -0.192 -10.959 3.795 0.067
C171 #17 C51 #5 4.132 -0.066 0.056 -0.122 9.183 4.075 0.067
C171 #17 C61 #6 3.903 -0.061 0.115 -0.176 1.584 4.075 0.067
C171 #17 C101 #10 3.832 -0.054 0.145 -0.199 -4.564 4.075 0.067
C171 #17 C111 #11 3.221 0.485 1.097 -0.612 -0.244 4.075 0.067
C171 #17 O141 #14 3.879 -0.068 0.052 -0.120 -14.655 3.795 0.069
C171 #17 O151 #15 3.060 0.358 0.917 -0.559 -18.518 3.795 0.069
H1 #18 S11 #1 2.805 -0.030 0.028 -0.058 -2.791 2.793 0.030
H2 #19 N31 #3 2.544 -0.018 0.014 -0.032 -12.982 2.494 0.018
H3 #20 S11 #1 3.222 0.167 0.490 -0.323 -1.218 3.929 0.044
H3 #20 N41 #4 3.664 -0.027 0.011 -0.039 -4.534 3.368 0.034
H3 #20 C51 #5 2.691 0.750 1.202 -0.452 4.431 3.793 0.025
H3 #20 C91 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #20 C101 #10 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H3 #20 C111 #11 3.410 -0.006 0.092 -0.098 -0.097 3.793 0.025
H4 #21 C61 #6 3.423 -0.007 0.088 -0.096 0.570 3.793 0.025
H4 #21 C101 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 C111 #11 3.880 -0.024 0.018 -0.042 -0.114 3.793 0.025
H4 #21 H3 #20 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H5 #22 C61 #6 3.907 -0.024 0.017 -0.040 0.667 3.793 0.025
H5 #22 C71 #7 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #22 C111 #11 3.410 -0.006 0.093 -0.098 -0.097 3.793 0.025
H5 #22 H4 #21 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #23 C61 #6 3.432 -0.009 0.086 -0.094 0.569 3.793 0.025
H6 #23 C71 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H6 #23 C81 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6 #23 S131 #13 2.876 0.403 0.906 -0.503 18.477 3.643 0.054
H6 #23 O151 #15 2.457 0.759 1.288 -0.529 -12.913 3.368 0.034
H6 #23 H5 #22 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H7 #24 N41 #4 1.998 0.105 0.257 -0.153 -23.020 2.494 0.018
H7 #24 C51 #5 2.772 0.134 0.371 -0.237 16.065 3.403 0.031
H7 #24 C61 #6 3.262 -0.029 0.054 -0.083 2.232 3.403 0.031
H7 #24 C111 #11 3.083 -0.012 0.108 -0.119 -0.300 3.403 0.031
H8 #25 C101 #10 3.724 -0.024 0.031 -0.055 0.000 3.793 0.025
H8 #25 C111 #11 3.460 -0.012 0.078 -0.089 0.000 3.793 0.025
H8 #25 S131 #13 2.872 0.412 0.919 -0.507 0.000 3.643 0.054
H8 #25 O151 #15 2.677 0.229 0.535 -0.306 0.000 3.368 0.034
H9 #26 N41 #4 3.357 -0.034 0.035 -0.069 0.000 3.368 0.034
H9 #26 C51 #5 3.802 -0.025 0.024 -0.048 0.000 3.793 0.025
H9 #26 C61 #6 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H9 #26 C101 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H9 #26 C111 #11 2.978 0.199 0.435 -0.236 0.000 3.793 0.025
H9 #26 S131 #13 3.097 0.085 0.397 -0.312 0.000 3.643 0.054
H9 #26 O151 #15 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034
H9 #26 H7 #24 2.505 -0.004 0.082 -0.086 0.000 2.792 0.021
H10 #27 S131 #13 3.611 -0.054 0.061 -0.115 0.000 3.643 0.054
H10 #27 H7 #24 2.450 0.007 0.106 -0.099 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUBTUO
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 81 N2 #2 81 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 1 C8 #10 78 C9 #11 80 C10 #12 78
C11 #13 1 C12 #14 1 H1 #15 5 H2 #16 5
H3 #17 36 H4 #18 5 H5 #19 36 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5
H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5
H15 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NIM+ N2 #2 NIM+ C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CR C8 #10 C5 C9 #11 CIM+ C10 #12 C5
C11 #13 CR C12 #14 CR H1 #15 HC H2 #16 HC
H3 #17 HIM+ H4 #18 HC H5 #19 HIM+ H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC
H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC
H15 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.700 N2 #2 -0.700 C1 #3 -0.143 C2 #4 -0.143
C3 #5 -0.143 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150
C7 #9 0.311 C8 #10 0.182 C9 #11 0.650 C10 #12 0.200
C11 #13 0.143 C12 #14 0.143 H1 #15 0.150 H2 #16 0.150
H3 #17 0.450 H4 #18 0.150 H5 #19 0.450 H6 #20 0.150
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000
H15 #29 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.500 N2 #2 0.500 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000
H15 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 62.99488
Bond Stretching 3.30985
Angle Bending 3.06400
Out-of-Plane Bending 0.03743
Stretch-Bend 0.25015
Bond Torsion
Rotatable Bonds 0.13128
Ring Bonds 0.11130
Total Torsion 0.24258
Nonbonded
vdW Repulsion 49.16483
vdW Attraction -26.73124
Net vdW 22.43358
Electrostatic 33.65729
RMS gradient = 2.10E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C8 #10 81 78 0 1.395 1.381 0.014 0.070 5.046
N1 #1 C9 #11 81 80 0 1.333 1.335 -0.002 0.003 8.237
N1 #1 H3 #17 81 36 0 1.021 1.016 0.005 0.013 6.980
N2 #2 C9 #11 81 80 0 1.335 1.335 0.000 0.000 8.237
N2 #2 C10 #12 81 78 0 1.378 1.381 -0.003 0.004 5.046
N2 #2 H5 #19 81 36 0 1.018 1.016 0.002 0.002 6.980
C1 #3 C2 #4 37 37 0 1.419 1.374 0.045 0.735 5.573
C1 #3 C6 #8 37 37 0 1.407 1.374 0.033 0.417 5.573
C1 #3 C7 #9 37 1 0 1.515 1.486 0.029 0.281 4.957
C2 #4 C3 #5 37 37 0 1.415 1.374 0.041 0.634 5.573
C2 #4 C11 #13 37 1 0 1.511 1.486 0.025 0.209 4.957
C3 #5 C4 #6 37 37 0 1.404 1.374 0.030 0.331 5.573
C3 #5 C12 #14 37 1 0 1.508 1.486 0.022 0.162 4.957
C4 #6 C5 #7 37 37 0 1.390 1.374 0.016 0.099 5.573
C4 #6 H1 #15 37 5 0 1.089 1.084 0.005 0.011 5.306
C5 #7 C6 #8 37 37 0 1.390 1.374 0.016 0.095 5.573
C5 #7 H2 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #8 H15 #29 37 5 0 1.089 1.084 0.005 0.010 5.306
C7 #9 C8 #10 1 78 0 1.489 1.465 0.024 0.186 4.593
C7 #9 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #9 H8 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C8 #10 C10 #12 78 78 0 1.375 1.374 0.001 0.001 5.573
C9 #11 H4 #18 80 5 0 1.084 1.076 0.008 0.024 5.633
C10 #12 H6 #20 78 5 0 1.077 1.080 -0.003 0.004 5.506
C11 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H11 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #14 H12 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #14 H13 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.3098
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C8 N1 #1 C9 78 81 80 0 111.483 110.556 0.927 0.018 0.957
C8 N1 #1 H3 78 81 36 0 123.822 124.658 -0.836 0.009 0.578
C9 N1 #1 H3 80 81 36 0 124.696 124.787 -0.091 0.000 0.575
C9 N2 #2 C10 80 81 78 0 110.523 110.556 -0.033 0.000 0.957
C9 N2 #2 H5 80 81 36 0 124.115 124.787 -0.672 0.006 0.575
C10 N2 #2 H5 78 81 36 0 125.362 124.658 0.704 0.006 0.578
C2 C1 #3 C6 37 37 37 0 119.592 119.977 -0.385 0.002 0.669
C2 C1 #3 C7 37 37 1 0 122.609 120.419 2.190 0.083 0.803
C6 C1 #3 C7 37 37 1 0 117.754 120.419 -2.665 0.127 0.803
C1 C2 #4 C3 37 37 37 0 119.081 119.977 -0.896 0.012 0.669
C1 C2 #4 C11 37 37 1 0 120.676 120.419 0.257 0.001 0.803
C3 C2 #4 C11 37 37 1 0 120.153 120.419 -0.266 0.001 0.803
C2 C3 #5 C4 37 37 37 0 119.730 119.977 -0.247 0.001 0.669
C2 C3 #5 C12 37 37 1 0 122.176 120.419 1.757 0.054 0.803
C4 C3 #5 C12 37 37 1 0 118.094 120.419 -2.325 0.097 0.803
C3 C4 #6 C5 37 37 37 0 120.923 119.977 0.946 0.013 0.669
C3 C4 #6 H1 37 37 5 0 120.327 120.571 -0.244 0.001 0.563
C5 C4 #6 H1 37 37 5 0 118.740 120.571 -1.831 0.042 0.563
C4 C5 #7 C6 37 37 37 0 119.812 119.977 -0.165 0.000 0.669
C4 C5 #7 H2 37 37 5 0 119.848 120.571 -0.723 0.006 0.563
C6 C5 #7 H2 37 37 5 0 120.330 120.571 -0.241 0.001 0.563
C1 C6 #8 C5 37 37 37 0 120.817 119.977 0.840 0.010 0.669
C1 C6 #8 H15 37 37 5 0 120.838 120.571 0.267 0.001 0.563
C5 C6 #8 H15 37 37 5 0 118.341 120.571 -2.230 0.062 0.563
C1 C7 #9 C8 37 1 78 0 113.082 110.638 2.444 0.129 1.005
C1 C7 #9 H7 37 1 5 0 110.749 109.491 1.258 0.022 0.627
C1 C7 #9 H8 37 1 5 0 109.724 109.491 0.233 0.001 0.627
C8 C7 #9 H7 78 1 5 0 109.245 109.078 0.167 0.000 0.640
C8 C7 #9 H8 78 1 5 0 107.996 109.078 -1.082 0.017 0.640
H7 C7 #9 H8 5 1 5 0 105.748 108.836 -3.088 0.110 0.516
N1 C8 #10 C7 81 78 1 0 124.492 121.477 3.015 0.183 0.938
N1 C8 #10 C10 81 78 78 0 104.513 105.130 -0.617 0.011 1.302
C7 C8 #10 C10 1 78 78 0 130.994 130.960 0.034 0.000 0.744
N1 C9 #11 N2 81 80 81 0 106.228 108.609 -2.381 0.152 1.205
N1 C9 #11 H4 81 80 5 0 126.868 125.682 1.186 0.020 0.651
N2 C9 #11 H4 81 80 5 0 126.904 125.682 1.222 0.021 0.651
N2 C10 #12 C8 81 78 78 0 107.253 105.130 2.123 0.127 1.302
N2 C10 #12 H6 81 78 5 0 118.563 109.881 8.682 0.841 0.542
C8 C10 #12 H6 78 78 5 0 134.185 128.000 6.185 0.438 0.546
C2 C11 #13 H9 37 1 5 0 111.337 109.491 1.846 0.046 0.627
C2 C11 #13 H10 37 1 5 0 112.343 109.491 2.852 0.110 0.627
C2 C11 #13 H11 37 1 5 0 109.790 109.491 0.299 0.001 0.627
H9 C11 #13 H10 5 1 5 0 105.400 108.836 -3.436 0.137 0.516
H9 C11 #13 H11 5 1 5 0 109.208 108.836 0.372 0.002 0.516
H10 C11 #13 H11 5 1 5 0 108.623 108.836 -0.213 0.001 0.516
C3 C12 #14 H12 37 1 5 0 110.484 109.491 0.993 0.013 0.627
C3 C12 #14 H13 37 1 5 0 110.170 109.491 0.679 0.006 0.627
C3 C12 #14 H14 37 1 5 0 111.589 109.491 2.098 0.060 0.627
H12 C12 #14 H13 5 1 5 0 109.793 108.836 0.957 0.010 0.516
H12 C12 #14 H14 5 1 5 0 107.026 108.836 -1.810 0.038 0.516
H13 C12 #14 H14 5 1 5 0 107.686 108.836 -1.150 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 3.0640
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C8 N1 #1 C9 78 81 80 0 111.483 0.927 0.014 0.012 0.366
C9 N1 #1 C8 80 81 78 0 111.483 0.927 -0.002 -0.002 0.419
C8 N1 #1 H3 78 81 36 0 123.822 -0.836 0.014 -0.011 0.368
H3 N1 #1 C8 36 81 78 0 123.822 -0.836 0.005 0.000 0.021
C9 N1 #1 H3 80 81 36 0 124.696 -0.091 -0.002 0.000 0.422
H3 N1 #1 C9 36 81 80 0 124.696 -0.091 0.005 0.000 0.018
C9 N2 #2 C10 80 81 78 0 110.523 -0.033 0.000 0.000 0.419
C10 N2 #2 C9 78 81 80 0 110.523 -0.033 -0.003 0.000 0.366
C9 N2 #2 H5 80 81 36 0 124.115 -0.672 0.000 0.000 0.422
H5 N2 #2 C9 36 81 80 0 124.115 -0.672 0.002 0.000 0.018
C10 N2 #2 H5 78 81 36 0 125.362 0.704 -0.003 -0.002 0.368
H5 N2 #2 C10 36 81 78 0 125.362 0.704 0.002 0.000 0.021
C2 C1 #3 C6 37 37 37 0 119.592 -0.385 0.045 0.018 -0.411
C6 C1 #3 C2 37 37 37 0 119.592 -0.385 0.033 0.013 -0.411
C2 C1 #3 C7 37 37 1 0 122.609 2.190 0.045 0.077 0.311
C7 C1 #3 C2 1 37 37 0 122.609 2.190 0.029 0.077 0.485
C6 C1 #3 C7 37 37 1 0 117.754 -2.665 0.033 -0.069 0.311
C7 C1 #3 C6 1 37 37 0 117.754 -2.665 0.029 -0.094 0.485
C1 C2 #4 C3 37 37 37 0 119.081 -0.896 0.045 0.041 -0.411
C3 C2 #4 C1 37 37 37 0 119.081 -0.896 0.041 0.038 -0.411
C1 C2 #4 C11 37 37 1 0 120.676 0.257 0.045 0.009 0.311
C11 C2 #4 C1 1 37 37 0 120.676 0.257 0.025 0.008 0.485
C3 C2 #4 C11 37 37 1 0 120.153 -0.266 0.041 -0.009 0.311
C11 C2 #4 C3 1 37 37 0 120.153 -0.266 0.025 -0.008 0.485
C2 C3 #5 C4 37 37 37 0 119.730 -0.247 0.041 0.011 -0.411
C4 C3 #5 C2 37 37 37 0 119.730 -0.247 0.030 0.008 -0.411
C2 C3 #5 C12 37 37 1 0 122.176 1.757 0.041 0.057 0.311
C12 C3 #5 C2 1 37 37 0 122.176 1.757 0.022 0.047 0.485
C4 C3 #5 C12 37 37 1 0 118.094 -2.325 0.030 -0.054 0.311
C12 C3 #5 C4 1 37 37 0 118.094 -2.325 0.022 -0.062 0.485
C3 C4 #6 C5 37 37 37 0 120.923 0.946 0.030 -0.029 -0.411
C5 C4 #6 C3 37 37 37 0 120.923 0.946 0.016 -0.016 -0.411
C3 C4 #6 H1 37 37 5 0 120.327 -0.244 0.030 -0.005 0.250
H1 C4 #6 C3 5 37 37 0 120.327 -0.244 0.005 -0.001 0.279
C5 C4 #6 H1 37 37 5 0 118.740 -1.831 0.016 -0.018 0.250
H1 C4 #6 C5 5 37 37 0 118.740 -1.831 0.005 -0.007 0.279
C4 C5 #7 C6 37 37 37 0 119.812 -0.165 0.016 0.003 -0.411
C6 C5 #7 C4 37 37 37 0 119.812 -0.165 0.016 0.003 -0.411
C4 C5 #7 H2 37 37 5 0 119.848 -0.723 0.016 -0.007 0.250
H2 C5 #7 C4 5 37 37 0 119.848 -0.723 0.004 -0.002 0.279
C6 C5 #7 H2 37 37 5 0 120.330 -0.241 0.016 -0.002 0.250
H2 C5 #7 C6 5 37 37 0 120.330 -0.241 0.004 -0.001 0.279
C1 C6 #8 C5 37 37 37 0 120.817 0.840 0.033 -0.029 -0.411
C5 C6 #8 C1 37 37 37 0 120.817 0.840 0.016 -0.014 -0.411
C1 C6 #8 H15 37 37 5 0 120.838 0.267 0.033 0.006 0.250
H15 C6 #8 C1 5 37 37 0 120.838 0.267 0.005 0.001 0.279
C5 C6 #8 H15 37 37 5 0 118.341 -2.230 0.016 -0.022 0.250
H15 C6 #8 C5 5 37 37 0 118.341 -2.230 0.005 -0.008 0.279
C1 C7 #9 C8 37 1 78 0 113.082 2.444 0.029 0.053 0.300
C8 C7 #9 C1 78 1 37 0 113.082 2.444 0.024 0.045 0.300
C1 C7 #9 H7 37 1 5 0 110.749 1.258 0.029 0.026 0.287
H7 C7 #9 C1 5 1 37 0 110.749 1.258 0.003 0.001 0.074
C1 C7 #9 H8 37 1 5 0 109.724 0.233 0.029 0.005 0.287
H8 C7 #9 C1 5 1 37 0 109.724 0.233 0.004 0.000 0.074
C8 C7 #9 H7 78 1 5 0 109.245 0.167 0.024 0.003 0.300
H7 C7 #9 C8 5 1 78 0 109.245 0.167 0.003 0.000 0.100
C8 C7 #9 H8 78 1 5 0 107.996 -1.082 0.024 -0.020 0.300
H8 C7 #9 C8 5 1 78 0 107.996 -1.082 0.004 -0.001 0.100
H7 C7 #9 H8 5 1 5 0 105.748 -3.088 0.003 -0.002 0.115
H8 C7 #9 H7 5 1 5 0 105.748 -3.088 0.004 -0.004 0.115
N1 C8 #10 C7 81 78 1 0 124.492 3.015 0.014 0.032 0.300
C7 C8 #10 N1 1 78 81 0 124.492 3.015 0.024 0.055 0.300
N1 C8 #10 C10 81 78 78 0 104.513 -0.617 0.014 -0.007 0.314
C10 C8 #10 N1 78 78 81 0 104.513 -0.617 0.001 0.001 -0.398
C7 C8 #10 C10 1 78 78 0 130.994 0.034 0.024 0.001 0.300
C10 C8 #10 C7 78 78 1 0 130.994 0.034 0.001 0.000 0.300
N1 C9 #11 N2 81 80 81 0 106.228 -2.381 -0.002 0.010 0.732
N2 C9 #11 N1 81 80 81 0 106.228 -2.381 0.000 -0.001 0.732
N1 C9 #11 H4 81 80 5 0 126.868 1.186 -0.002 -0.005 0.691
H4 C9 #11 N1 5 80 81 0 126.868 1.186 0.008 -0.002 -0.101
N2 C9 #11 H4 81 80 5 0 126.904 1.222 0.000 0.001 0.691
H4 C9 #11 N2 5 80 81 0 126.904 1.222 0.008 -0.002 -0.101
N2 C10 #12 C8 81 78 78 0 107.253 2.123 -0.003 -0.005 0.314
C8 C10 #12 N2 78 78 81 0 107.253 2.123 0.001 -0.003 -0.398
N2 C10 #12 H6 81 78 5 0 118.563 8.682 -0.003 -0.017 0.250
H6 C10 #12 N2 5 78 81 0 118.563 8.682 -0.003 -0.006 0.083
C8 C10 #12 H6 78 78 5 0 134.185 6.185 0.001 0.005 0.250
H6 C10 #12 C8 5 78 78 0 134.185 6.185 -0.003 -0.014 0.279
C2 C11 #13 H9 37 1 5 0 111.337 1.846 0.025 0.033 0.287
H9 C11 #13 C2 5 1 37 0 111.337 1.846 0.001 0.000 0.074
C2 C11 #13 H10 37 1 5 0 112.343 2.852 0.025 0.051 0.287
H10 C11 #13 C2 5 1 37 0 112.343 2.852 0.000 0.000 0.074
C2 C11 #13 H11 37 1 5 0 109.790 0.299 0.025 0.005 0.287
H11 C11 #13 C2 5 1 37 0 109.790 0.299 0.001 0.000 0.074
H9 C11 #13 H10 5 1 5 0 105.400 -3.436 0.001 -0.001 0.115
H10 C11 #13 H9 5 1 5 0 105.400 -3.436 0.000 0.000 0.115
H9 C11 #13 H11 5 1 5 0 109.208 0.372 0.001 0.000 0.115
H11 C11 #13 H9 5 1 5 0 109.208 0.372 0.001 0.000 0.115
H10 C11 #13 H11 5 1 5 0 108.623 -0.213 0.000 0.000 0.115
H11 C11 #13 H10 5 1 5 0 108.623 -0.213 0.001 0.000 0.115
C3 C12 #14 H12 37 1 5 0 110.484 0.993 0.022 0.016 0.287
H12 C12 #14 C3 5 1 37 0 110.484 0.993 0.002 0.000 0.074
C3 C12 #14 H13 37 1 5 0 110.170 0.679 0.022 0.011 0.287
H13 C12 #14 C3 5 1 37 0 110.170 0.679 0.001 0.000 0.074
C3 C12 #14 H14 37 1 5 0 111.589 2.098 0.022 0.033 0.287
H14 C12 #14 C3 5 1 37 0 111.589 2.098 0.002 0.001 0.074
H12 C12 #14 H13 5 1 5 0 109.793 0.957 0.002 0.000 0.115
H13 C12 #14 H12 5 1 5 0 109.793 0.957 0.001 0.000 0.115
H12 C12 #14 H14 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115
H14 C12 #14 H12 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115
H13 C12 #14 H14 5 1 5 0 107.686 -1.150 0.001 0.000 0.115
H14 C12 #14 H13 5 1 5 0 107.686 -1.150 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2501
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C8 N1 C9 H3 #17 78 81 80 36 0.061 0.000 0.016
C8 N1 H3 C9 #11 78 81 36 80 -0.069 0.000 0.016
C9 N1 H3 C8 #10 80 81 36 78 0.069 0.000 0.016
C9 N2 C10 H5 #19 80 81 78 36 0.000 0.000 0.016
C9 N2 H5 C10 #12 80 81 36 78 0.000 0.000 0.016
C10 N2 H5 C9 #11 78 81 36 80 0.000 0.000 0.016
C2 C1 C6 C7 #9 37 37 37 1 -2.085 0.004 0.040
C2 C1 C7 C6 #8 37 37 1 37 2.152 0.004 0.040
C6 C1 C7 C2 #4 37 37 1 37 -2.049 0.004 0.040
C1 C2 C3 C11 #13 37 37 37 1 -2.965 0.008 0.040
C1 C2 C11 C3 #5 37 37 1 37 3.013 0.008 0.040
C3 C2 C11 C1 #3 37 37 1 37 -2.997 0.008 0.040
C2 C3 C4 C12 #14 37 37 37 1 0.122 0.000 0.040
C2 C3 C12 C4 #6 37 37 1 37 -0.125 0.000 0.040
C4 C3 C12 C2 #4 37 37 1 37 0.120 0.000 0.040
C3 C4 C5 H1 #15 37 37 37 5 -1.011 0.000 0.015
C3 C4 H1 C5 #7 37 37 5 37 1.005 0.000 0.015
C5 C4 H1 C3 #5 37 37 5 37 -0.990 0.000 0.015
C4 C5 C6 H2 #16 37 37 37 5 -0.975 0.000 0.015
C4 C5 H2 C6 #8 37 37 5 37 0.976 0.000 0.015
C6 C5 H2 C4 #6 37 37 5 37 -0.981 0.000 0.015
C1 C6 C5 H15 #29 37 37 37 5 0.599 0.000 0.015
C1 C6 H15 C5 #7 37 37 5 37 -0.599 0.000 0.015
C5 C6 H15 C1 #3 37 37 5 37 0.584 0.000 0.015
N1 C8 C7 C10 #12 81 78 1 78 0.000 0.000 0.045
N1 C8 C10 C7 #9 81 78 78 1 0.000 0.000 0.045
C7 C8 C10 N1 #1 1 78 78 81 0.000 0.000 0.045
N1 C9 N2 H4 #18 81 80 81 5 0.000 0.000 0.057
N1 C9 H4 N2 #2 81 80 5 81 0.000 0.000 0.057
N2 C9 H4 N1 #1 81 80 5 81 0.000 0.000 0.057
N2 C10 C8 H6 #20 81 78 78 5 0.000 0.000 0.046
N2 C10 H6 C8 #10 81 78 5 78 0.000 0.000 0.046
C8 C10 H6 N2 #2 78 78 5 81 0.000 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0374
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C8 #10 C7 #9 C1 81 78 1 37 0 -0.883 0.000 0.000 0.000 0.000
N1 C8 #10 C7 #9 H7 81 78 1 5 0 -124.710 0.000 0.000 0.000 0.000
N1 C8 #10 C7 #9 H8 81 78 1 5 0 120.729 0.000 0.000 0.000 0.000
N1 C8 #10 C10 #12 N2 81 78 78 81 0 -0.013 0.000 0.000 7.000 0.000
N1 C8 #10 C10 #12 H6 81 78 78 5 0 179.994 0.000 0.000 7.000 0.000
N1 C9 #11 N2 #2 C10 81 80 81 78 0 0.025 0.000 0.000 4.000 0.000
N1 C9 #11 N2 #2 H5 81 80 81 36 0 179.984 0.000 0.000 4.000 0.000
N2 C9 #11 N1 #1 C8 81 80 81 78 0 -0.034 0.000 0.000 4.000 0.000
N2 C9 #11 N1 #1 H3 81 80 81 36 0 179.892 0.000 0.000 4.000 0.000
N2 C10 #12 C8 #10 C7 81 78 78 1 0 -179.988 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -2.531 0.014 0.000 7.000 0.000
C1 C2 #4 C3 #5 C12 37 37 37 1 0 177.613 0.012 0.000 7.000 0.000
C1 C2 #4 C11 #13 H9 37 37 1 5 0 40.046 -0.077 0.000 -0.420 0.391
C1 C2 #4 C11 #13 H10 37 37 1 5 0 158.002 0.057 0.000 -0.420 0.391
C1 C2 #4 C11 #13 H11 37 37 1 5 0 -81.014 -0.303 0.000 -0.420 0.391
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.430 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H2 37 37 37 5 0 -179.300 0.001 0.000 7.000 0.000
C1 C7 #9 C8 #10 C10 37 1 78 78 0 179.088 0.000 0.000 0.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.672 0.001 0.000 7.000 0.000
C2 C1 #3 C6 #8 H15 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 1 78 0 -86.727 0.083 0.000 0.000 0.200
C2 C1 #3 C7 #9 H7 37 37 1 5 0 36.270 -0.015 0.000 -0.420 0.391
C2 C1 #3 C7 #9 H8 37 37 1 5 0 152.639 0.080 0.000 -0.420 0.391
C2 C3 #5 C4 #6 C5 37 37 37 37 0 1.465 0.005 0.000 7.000 0.000
C2 C3 #5 C4 #6 H1 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000
C2 C3 #5 C12 #14 H12 37 37 1 5 0 -53.294 -0.258 0.000 -0.420 0.391
C2 C3 #5 C12 #14 H13 37 37 1 5 0 68.195 -0.344 0.000 -0.420 0.391
C2 C3 #5 C12 #14 H14 37 37 1 5 0 -172.239 0.008 0.000 -0.420 0.391
C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.140 0.010 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 1 0 179.665 0.000 0.000 7.000 0.000
C3 C2 #4 C11 #13 H9 37 37 1 5 0 -143.440 0.112 0.000 -0.420 0.391
C3 C2 #4 C11 #13 H10 37 37 1 5 0 -25.484 0.164 0.000 -0.420 0.391
C3 C2 #4 C11 #13 H11 37 37 1 5 0 95.501 -0.165 0.000 -0.420 0.391
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H2 37 37 37 5 0 178.908 0.003 0.000 7.000 0.000
C4 C3 #5 C2 #4 C11 37 37 37 1 0 -179.101 0.002 0.000 7.000 0.000
C4 C3 #5 C12 #14 H12 37 37 1 5 0 126.848 0.110 0.000 -0.420 0.391
C4 C3 #5 C12 #14 H13 37 37 1 5 0 -111.664 0.010 0.000 -0.420 0.391
C4 C3 #5 C12 #14 H14 37 37 1 5 0 7.903 0.367 0.000 -0.420 0.391
C4 C5 #7 C6 #8 H15 37 37 37 5 0 178.890 0.003 0.000 7.000 0.000
C5 C4 #6 C3 #5 C12 37 37 37 1 0 -178.673 0.004 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 1 0 -178.316 0.006 0.000 7.000 0.000
C6 C1 #3 C2 #4 C11 37 37 37 1 0 178.692 0.004 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 1 78 0 90.841 0.104 0.000 0.000 0.200
C6 C1 #3 C7 #9 H7 37 37 1 5 0 -146.162 0.104 0.000 -0.420 0.391
C6 C1 #3 C7 #9 H8 37 37 1 5 0 -29.793 0.094 0.000 -0.420 0.391
C6 C5 #7 C4 #6 H1 37 37 37 5 0 -178.814 0.003 0.000 7.000 0.000
C7 C1 #3 C2 #4 C11 1 37 37 1 0 -3.783 0.030 0.000 7.000 0.000
C7 C1 #3 C6 #8 H15 1 37 37 5 0 2.382 0.012 0.000 7.000 0.000
C7 C8 #10 N1 #1 C9 1 78 81 80 0 -179.994 0.000 0.000 4.000 0.000
C7 C8 #10 N1 #1 H3 1 78 81 36 0 0.080 0.000 0.000 4.000 0.000
C7 C8 #10 C10 #12 H6 1 78 78 5 0 0.019 0.000 0.000 7.000 0.000
C8 N1 #1 C9 #11 H4 78 81 80 5 0 179.984 0.000 0.000 4.000 0.000
C8 C10 #12 N2 #2 C9 78 78 81 80 0 -0.007 0.000 0.000 4.000 0.000
C8 C10 #12 N2 #2 H5 78 78 81 36 0 -179.966 0.000 0.000 4.000 0.000
C9 N1 #1 C8 #10 C10 80 81 78 78 0 0.029 0.000 0.000 4.000 0.000
C9 N2 #2 C10 #12 H6 80 81 78 5 0 179.987 0.000 0.000 4.000 0.000
C10 N2 #2 C9 #11 H4 78 81 80 5 0 -179.992 0.000 0.000 4.000 0.000
C10 C8 #10 N1 #1 H3 78 78 81 36 0 -179.897 0.000 0.000 4.000 0.000
C10 C8 #10 C7 #9 H7 78 78 1 5 0 55.261 0.000 0.000 0.000 0.000
C10 C8 #10 C7 #9 H8 78 78 1 5 0 -59.300 0.000 0.000 0.000 0.000
C11 C2 #4 C3 #5 C12 1 37 37 1 0 1.043 0.002 0.000 7.000 0.000
C12 C3 #5 C4 #6 H1 1 37 37 5 0 0.155 0.000 0.000 7.000 0.000
H1 C4 #6 C5 #7 H2 5 37 37 5 0 0.061 0.000 0.000 7.000 0.000
H2 C5 #7 C6 #8 H15 5 37 37 5 0 0.020 0.000 0.000 7.000 0.000
H3 N1 #1 C9 #11 H4 36 81 80 5 0 -0.091 0.000 0.000 4.000 0.000
H4 C9 #11 N2 #2 H5 5 80 81 36 0 -0.033 0.000 0.000 4.000 0.000
H5 N2 #2 C10 #12 H6 36 81 78 5 0 0.028 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2426
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
56.222 22.434 49.165 -26.731 33.657 0.131
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 N1 #1 2.884 1.517 2.541 -1.024 8.528 3.975 0.064
C2 #4 N1 #1 3.477 0.029 0.336 -0.307 9.458 3.975 0.064
C3 #5 N1 #1 4.455 -0.046 0.015 -0.061 7.405 3.975 0.064
C4 #6 C1 #3 2.802 3.866 5.690 -1.823 1.880 4.193 0.068
C5 #7 N1 #1 4.430 -0.047 0.016 -0.063 7.783 3.975 0.064
C5 #7 C2 #4 2.820 3.624 5.373 -1.749 1.868 4.193 0.068
C6 #8 N1 #1 3.481 0.027 0.332 -0.305 9.876 3.975 0.064
C6 #8 C3 #5 2.802 3.861 5.682 -1.822 1.880 4.193 0.068
C7 #9 N2 #2 3.685 -0.065 0.107 -0.172 -14.542 3.819 0.068
C7 #9 C3 #5 3.855 -0.057 0.134 -0.191 -2.851 4.075 0.067
C7 #9 C4 #6 4.315 -0.060 0.032 -0.091 -3.555 4.075 0.067
C7 #9 C5 #7 3.795 -0.049 0.163 -0.212 -3.027 4.075 0.067
C8 #10 C2 #4 3.364 0.384 0.950 -0.567 -1.905 4.193 0.068
C8 #10 C3 #5 4.604 -0.053 0.020 -0.073 -1.864 4.193 0.068
C8 #10 C5 #7 4.553 -0.056 0.023 -0.079 -1.970 4.193 0.068
C8 #10 C6 #8 3.326 0.465 1.075 -0.609 -2.014 4.193 0.068
C9 #11 C1 #3 4.207 -0.063 0.041 -0.104 -7.276 4.055 0.066
C9 #11 C7 #9 3.677 -0.055 0.149 -0.204 13.529 3.914 0.068
C10 #12 C1 #3 3.850 -0.039 0.198 -0.237 -1.833 4.193 0.068
C10 #12 C2 #4 4.665 -0.050 0.017 -0.067 -2.021 4.193 0.068
C10 #12 C6 #8 4.624 -0.052 0.019 -0.071 -2.132 4.193 0.068
C11 #13 N1 #1 3.850 -0.068 0.062 -0.129 -8.553 3.819 0.068
C11 #13 C4 #6 3.823 -0.053 0.149 -0.202 -1.384 4.075 0.067
C11 #13 C5 #7 4.331 -0.059 0.030 -0.089 -1.632 4.075 0.067
C11 #13 C6 #8 3.832 -0.054 0.144 -0.199 -1.381 4.075 0.067
C11 #13 C7 #9 3.007 0.827 1.604 -0.778 3.641 3.938 0.068
C11 #13 C8 #10 3.601 0.010 0.308 -0.298 2.375 4.075 0.067
C11 #13 C10 #12 4.648 -0.044 0.012 -0.056 2.028 4.075 0.067
C12 #14 C1 #3 3.845 -0.056 0.139 -0.194 -1.317 4.075 0.067
C12 #14 C5 #7 3.789 -0.048 0.166 -0.214 -1.396 4.075 0.067
C12 #14 C6 #8 4.309 -0.060 0.032 -0.092 -1.640 4.075 0.067
C12 #14 C11 #13 2.977 0.948 1.777 -0.829 1.694 3.938 0.068
H1 #15 C1 #3 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025
H1 #15 C2 #4 3.429 -0.008 0.087 -0.095 -1.541 3.793 0.025
H1 #15 C6 #8 3.384 -0.002 0.101 -0.103 -1.632 3.793 0.025
H1 #15 C12 #14 2.692 0.453 0.820 -0.368 1.955 3.599 0.028
H2 #16 C1 #3 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H2 #16 C2 #4 3.908 -0.024 0.017 -0.040 -1.806 3.793 0.025
H2 #16 C3 #5 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025
H2 #16 H1 #15 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H3 #17 N2 #2 3.120 -0.036 0.040 -0.076 -24.751 3.146 0.036
H3 #17 C1 #3 2.594 0.393 0.757 -0.364 -8.111 3.403 0.031
H3 #17 C2 #4 2.995 0.009 0.153 -0.144 -7.043 3.403 0.031
H3 #17 C6 #8 3.026 0.000 0.135 -0.135 -7.287 3.403 0.031
H3 #17 C7 #9 2.832 0.028 0.198 -0.170 12.112 3.276 0.033
H3 #17 C10 #12 3.175 -0.023 0.075 -0.099 6.951 3.403 0.031
H4 #18 C8 #10 3.303 0.015 0.136 -0.121 2.028 3.793 0.025
H4 #18 C10 #12 3.279 0.021 0.148 -0.127 2.245 3.793 0.025
H4 #18 H3 #17 2.564 -0.012 0.061 -0.074 6.430 2.792 0.021
H5 #19 N1 #1 3.114 -0.036 0.041 -0.077 -24.795 3.146 0.036
H5 #19 C8 #10 3.199 -0.025 0.068 -0.094 6.277 3.403 0.031
H5 #19 H4 #18 2.557 -0.011 0.064 -0.075 6.448 2.792 0.021
H6 #20 N1 #1 3.261 -0.030 0.058 -0.088 -7.898 3.409 0.033
H6 #20 C7 #9 3.123 0.020 0.162 -0.141 3.668 3.599 0.028
H6 #20 C9 #11 3.224 -0.010 0.100 -0.110 7.416 3.563 0.029
H6 #20 H5 #19 2.485 0.000 0.090 -0.090 6.633 2.792 0.021
H7 #21 N1 #1 3.274 -0.031 0.055 -0.085 0.000 3.409 0.033
H7 #21 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H7 #21 C6 #8 3.356 0.003 0.112 -0.109 0.000 3.793 0.025
H7 #21 C10 #12 2.916 0.273 0.544 -0.270 0.000 3.793 0.025
H7 #21 C11 #13 2.680 0.480 0.858 -0.379 0.000 3.599 0.028
H8 #22 N1 #1 3.239 -0.029 0.063 -0.091 0.000 3.409 0.033
H8 #22 C2 #4 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025
H8 #22 C5 #7 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H8 #22 C6 #8 2.615 1.020 1.561 -0.541 0.000 3.793 0.025
H8 #22 C10 #12 2.918 0.270 0.538 -0.269 0.000 3.793 0.025
H9 #23 N1 #1 3.216 -0.027 0.068 -0.096 0.000 3.409 0.033
H9 #23 C1 #3 2.749 0.588 0.982 -0.394 0.000 3.793 0.025
H9 #23 C3 #5 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025
H9 #23 C7 #9 2.712 0.410 0.761 -0.351 0.000 3.599 0.028
H9 #23 C8 #10 2.925 0.260 0.525 -0.265 0.000 3.793 0.025
H9 #23 C10 #12 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025
H9 #23 H7 #21 2.340 0.165 0.367 -0.202 0.000 2.970 0.022
H10 #24 C1 #3 3.439 -0.009 0.084 -0.093 0.000 3.793 0.025
H10 #24 C3 #5 2.691 0.749 1.200 -0.451 0.000 3.793 0.025
H10 #24 C12 #14 2.575 0.776 1.265 -0.488 0.000 3.599 0.028
H11 #25 C1 #3 2.991 0.186 0.416 -0.230 0.000 3.793 0.025
H11 #25 C3 #5 3.085 0.108 0.296 -0.188 0.000 3.793 0.025
H11 #25 C7 #9 3.277 -0.013 0.091 -0.103 0.000 3.599 0.028
H11 #25 C12 #14 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028
H11 #25 H7 #21 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022
H12 #26 C2 #4 2.831 0.408 0.735 -0.327 0.000 3.793 0.025
H12 #26 C4 #6 3.259 0.027 0.159 -0.132 0.000 3.793 0.025
H12 #26 C11 #13 2.848 0.200 0.456 -0.256 0.000 3.599 0.028
H12 #26 H10 #24 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H12 #26 H11 #25 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022
H13 #27 C2 #4 2.922 0.264 0.531 -0.266 0.000 3.793 0.025
H13 #27 C4 #6 3.164 0.063 0.223 -0.160 0.000 3.793 0.025
H13 #27 C11 #13 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H13 #27 H10 #24 2.365 0.138 0.327 -0.189 0.000 2.970 0.022
H14 #28 C2 #4 3.463 -0.012 0.077 -0.089 0.000 3.793 0.025
H14 #28 C4 #6 2.586 1.147 1.729 -0.582 0.000 3.793 0.025
H14 #28 C5 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025
H14 #28 H1 #15 2.316 0.193 0.410 -0.216 0.000 2.970 0.022
H15 #29 N1 #1 3.685 -0.027 0.012 -0.039 -9.337 3.409 0.033
H15 #29 C2 #4 3.437 -0.009 0.084 -0.093 -1.537 3.793 0.025
H15 #29 C3 #5 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025
H15 #29 C4 #6 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H15 #29 C7 #9 2.702 0.431 0.790 -0.359 4.229 3.599 0.028
H15 #29 C8 #10 3.404 -0.005 0.095 -0.100 2.625 3.793 0.025
H15 #29 H2 #16 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H15 #29 H8 #22 2.399 0.108 0.281 -0.173 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUCDAF
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 1
C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37
C10 #13 37 C11 #14 1 C12 #15 1 H2 #16 5
H3 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H101 #21 21 H111 #22 5 H112 #23 5 H113 #24 5
H121 #25 5 H122 #26 5 H123 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 O=CR C1 #4 CR
C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB
C10 #13 CB C11 #14 CR C12 #15 CR H2 #16 HC
H3 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H101 #21 HOR H111 #22 HC H112 #23 HC H113 #24 HC
H121 #25 HC H122 #26 HC H123 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.570 C1 #4 0.518
C2 #5 -0.047 C3 #6 0.048 C4 #7 0.484 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.143 C9 #12 -0.143
C10 #13 0.086 C11 #14 0.000 C12 #15 0.143 H2 #16 0.100
H3 #17 0.100 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150
H101 #21 0.400 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H121 #25 0.000 H122 #26 0.000 H123 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H2 #16 0.000
H3 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H101 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H121 #25 0.000 H122 #26 0.000 H123 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 62.58536
Bond Stretching 4.44631
Angle Bending 4.14799
Out-of-Plane Bending 0.03832
Stretch-Bend 1.09481
Bond Torsion
Rotatable Bonds 1.96132
Ring Bonds 6.27616
Total Torsion 8.23749
Nonbonded
vdW Repulsion 62.14197
vdW Attraction -32.78995
Net vdW 29.35203
Electrostatic 15.26841
RMS gradient = 3.12E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 6 1 0 1.426 1.418 0.008 0.021 5.047
O1 #1 H101 #21 6 21 0 0.975 0.972 0.003 0.005 7.794
O2 #2 C2 #5 6 22 0 1.436 1.433 0.003 0.002 4.556
O2 #2 C3 #6 6 22 0 1.446 1.433 0.013 0.054 4.556
O3 #3 C4 #7 7 3 0 1.224 1.222 0.002 0.002 12.950
C1 #4 C2 #5 1 22 0 1.507 1.482 0.025 0.181 4.286
C1 #4 C9 #12 1 37 0 1.537 1.486 0.051 0.853 4.957
C1 #4 C11 #14 1 1 0 1.536 1.508 0.028 0.234 4.258
C2 #5 C3 #6 22 22 0 1.492 1.499 -0.007 0.016 3.969
C2 #5 H2 #16 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #6 C4 #7 22 3 0 1.471 1.465 0.006 0.011 4.593
C3 #6 H3 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 C10 #13 3 37 1 1.485 1.457 0.028 0.244 4.488
C5 #8 C6 #9 37 37 0 1.387 1.374 0.013 0.064 5.573
C5 #8 C10 #13 37 37 0 1.403 1.374 0.029 0.311 5.573
C5 #8 H5 #18 37 5 0 1.089 1.084 0.005 0.009 5.306
C6 #9 C7 #10 37 37 0 1.390 1.374 0.016 0.104 5.573
C6 #9 H6 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #10 C8 #11 37 37 0 1.410 1.374 0.036 0.486 5.573
C7 #10 H7 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #11 C9 #12 37 37 0 1.424 1.374 0.050 0.906 5.573
C8 #11 C12 #15 37 1 0 1.509 1.486 0.023 0.187 4.957
C9 #12 C10 #13 37 37 0 1.419 1.374 0.045 0.729 5.573
C11 #14 H111 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #14 H112 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C11 #14 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #15 H121 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #26 1 5 0 1.092 1.093 -0.001 0.001 4.766
C12 #15 H123 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 4.4463
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H101 1 6 21 0 105.893 106.503 -0.610 0.006 0.793
C2 O2 #2 C3 22 6 22 3 62.348 58.680 3.668 0.070 0.242
O1 C1 #4 C2 6 1 22 0 105.492 108.913 -3.421 0.338 1.287
O1 C1 #4 C9 6 1 37 0 110.710 107.978 2.732 0.141 0.878
O1 C1 #4 C11 6 1 1 0 108.452 108.133 0.319 0.002 0.992
C2 C1 #4 C9 22 1 37 0 113.878 108.586 5.292 0.613 1.037
C2 C1 #4 C11 22 1 1 0 108.337 110.125 -1.788 0.071 1.001
C9 C1 #4 C11 37 1 1 0 109.763 108.617 1.146 0.022 0.756
O2 C2 #5 C1 6 22 1 0 116.025 113.545 2.480 0.156 1.179
O2 C2 #5 C3 6 22 22 3 59.167 60.711 -1.544 0.011 0.205
O2 C2 #5 H2 6 22 5 0 116.944 117.836 -0.892 0.012 0.683
C1 C2 #5 C3 1 22 22 0 120.700 118.246 2.454 0.113 0.871
C1 C2 #5 H2 1 22 5 0 113.692 111.788 1.904 0.047 0.604
C3 C2 #5 H2 22 22 5 0 119.357 117.875 1.482 0.028 0.583
O2 C3 #6 C2 6 22 22 3 58.485 60.711 -2.226 0.023 0.205
O2 C3 #6 C4 6 22 3 0 114.844 113.646 1.198 0.037 1.184
O2 C3 #6 H3 6 22 5 0 117.161 117.836 -0.675 0.007 0.683
C2 C3 #6 C4 22 22 3 0 119.075 119.252 -0.177 0.001 0.861
C2 C3 #6 H3 22 22 5 0 118.311 117.875 0.436 0.002 0.583
C4 C3 #6 H3 3 22 5 0 116.256 116.738 -0.482 0.003 0.559
O3 C4 #7 C3 7 3 22 0 120.151 121.851 -1.700 0.070 1.093
O3 C4 #7 C10 7 3 37 1 122.209 119.968 2.241 0.080 0.734
C3 C4 #7 C10 22 3 37 1 117.640 114.995 2.645 0.141 0.940
C6 C5 #8 C10 37 37 37 0 120.183 119.977 0.206 0.001 0.669
C6 C5 #8 H5 37 37 5 0 119.381 120.571 -1.190 0.018 0.563
C10 C5 #8 H5 37 37 5 0 120.430 120.571 -0.141 0.000 0.563
C5 C6 #9 C7 37 37 37 0 119.528 119.977 -0.449 0.003 0.669
C5 C6 #9 H6 37 37 5 0 120.208 120.571 -0.363 0.002 0.563
C7 C6 #9 H6 37 37 5 0 120.262 120.571 -0.309 0.001 0.563
C6 C7 #10 C8 37 37 37 0 121.462 119.977 1.485 0.032 0.669
C6 C7 #10 H7 37 37 5 0 118.368 120.571 -2.203 0.061 0.563
C8 C7 #10 H7 37 37 5 0 120.170 120.571 -0.401 0.002 0.563
C7 C8 #11 C9 37 37 37 0 119.804 119.977 -0.173 0.000 0.669
C7 C8 #11 C12 37 37 1 0 116.532 120.419 -3.887 0.273 0.803
C9 C8 #11 C12 37 37 1 0 123.632 120.419 3.213 0.178 0.803
C1 C9 #12 C8 1 37 37 0 122.384 120.419 1.965 0.067 0.803
C1 C9 #12 C10 1 37 37 0 120.146 120.419 -0.273 0.001 0.803
C8 C9 #12 C10 37 37 37 0 117.371 119.977 -2.606 0.101 0.669
C4 C10 #13 C5 3 37 37 1 116.599 114.475 2.124 0.078 0.798
C4 C10 #13 C9 3 37 37 1 121.747 114.475 7.272 0.878 0.798
C5 C10 #13 C9 37 37 37 0 121.637 119.977 1.660 0.040 0.669
C1 C11 #14 H111 1 1 5 0 112.395 110.549 1.846 0.047 0.636
C1 C11 #14 H112 1 1 5 0 110.789 110.549 0.240 0.001 0.636
C1 C11 #14 H113 1 1 5 0 111.496 110.549 0.947 0.012 0.636
H111 C11 #14 H112 5 1 5 0 106.220 108.836 -2.616 0.079 0.516
H111 C11 #14 H113 5 1 5 0 107.785 108.836 -1.051 0.013 0.516
H112 C11 #14 H113 5 1 5 0 107.899 108.836 -0.937 0.010 0.516
C8 C12 #15 H121 37 1 5 0 110.096 109.491 0.605 0.005 0.627
C8 C12 #15 H122 37 1 5 0 111.969 109.491 2.478 0.083 0.627
C8 C12 #15 H123 37 1 5 0 111.206 109.491 1.715 0.040 0.627
H121 C12 #15 H122 5 1 5 0 109.961 108.836 1.125 0.014 0.516
H121 C12 #15 H123 5 1 5 0 107.430 108.836 -1.406 0.023 0.516
H122 C12 #15 H123 5 1 5 0 106.010 108.836 -2.826 0.092 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1480
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H101 1 6 21 0 105.893 -0.610 0.008 -0.003 0.256
H101 O1 #1 C1 21 6 1 0 105.893 -0.610 0.003 -0.001 0.143
C2 O2 #2 C3 22 6 22 5 62.348 3.668 0.003 0.007 0.300
C3 O2 #2 C2 22 6 22 5 62.348 3.668 0.013 0.036 0.300
O1 C1 #4 C2 6 1 22 0 105.492 -3.421 0.008 -0.020 0.300
C2 C1 #4 O1 22 1 6 0 105.492 -3.421 0.025 -0.064 0.300
O1 C1 #4 C9 6 1 37 0 110.710 2.732 0.008 0.016 0.310
C9 C1 #4 O1 37 1 6 0 110.710 2.732 0.051 0.056 0.160
O1 C1 #4 C11 6 1 1 0 108.452 0.319 0.008 0.003 0.417
C11 C1 #4 O1 1 1 6 0 108.452 0.319 0.028 0.004 0.173
C2 C1 #4 C9 22 1 37 0 113.878 5.292 0.025 0.099 0.300
C9 C1 #4 C2 37 1 22 0 113.878 5.292 0.051 0.205 0.300
C2 C1 #4 C11 22 1 1 0 108.337 -1.788 0.025 -0.034 0.300
C11 C1 #4 C2 1 1 22 0 108.337 -1.788 0.028 -0.038 0.300
C9 C1 #4 C11 37 1 1 0 109.763 1.146 0.051 0.039 0.260
C11 C1 #4 C9 1 1 37 0 109.763 1.146 0.028 0.012 0.152
O2 C2 #5 C1 6 22 1 0 116.025 2.480 0.003 0.005 0.300
C1 C2 #5 O2 1 22 6 0 116.025 2.480 0.025 0.046 0.300
O2 C2 #5 C3 6 22 22 5 59.167 -1.544 0.003 -0.003 0.300
C3 C2 #5 O2 22 22 6 5 59.167 -1.544 -0.007 0.009 0.300
O2 C2 #5 H2 6 22 5 0 116.944 -0.892 0.003 -0.002 0.300
H2 C2 #5 O2 5 22 6 0 116.944 -0.892 0.000 0.000 0.100
C1 C2 #5 C3 1 22 22 0 120.700 2.454 0.025 0.031 0.199
C3 C2 #5 C1 22 22 1 0 120.700 2.454 -0.007 -0.002 0.039
C1 C2 #5 H2 1 22 5 0 113.692 1.904 0.025 0.008 0.067
H2 C2 #5 C1 5 22 1 0 113.692 1.904 0.000 0.000 0.174
C3 C2 #5 H2 22 22 5 0 119.357 1.482 -0.007 -0.003 0.108
H2 C2 #5 C3 5 22 22 0 119.357 1.482 0.000 0.000 0.181
O2 C3 #6 C2 6 22 22 5 58.485 -2.226 0.013 -0.022 0.300
C2 C3 #6 O2 22 22 6 5 58.485 -2.226 -0.007 0.012 0.300
O2 C3 #6 C4 6 22 3 0 114.844 1.198 0.013 0.012 0.300
C4 C3 #6 O2 3 22 6 0 114.844 1.198 0.006 0.005 0.300
O2 C3 #6 H3 6 22 5 0 117.161 -0.675 0.013 -0.007 0.300
H3 C3 #6 O2 5 22 6 0 117.161 -0.675 0.001 0.000 0.100
C2 C3 #6 C4 22 22 3 0 119.075 -0.177 -0.007 0.001 0.300
C4 C3 #6 C2 3 22 22 0 119.075 -0.177 0.006 -0.001 0.300
C2 C3 #6 H3 22 22 5 0 118.311 0.436 -0.007 -0.001 0.108
H3 C3 #6 C2 5 22 22 0 118.311 0.436 0.001 0.000 0.181
C4 C3 #6 H3 3 22 5 0 116.256 -0.482 0.006 -0.002 0.300
H3 C3 #6 C4 5 22 3 0 116.256 -0.482 0.001 0.000 0.100
O3 C4 #7 C3 7 3 22 0 120.151 -1.700 0.002 -0.002 0.300
C3 C4 #7 O3 22 3 7 0 120.151 -1.700 0.006 -0.007 0.300
O3 C4 #7 C10 7 3 37 2 122.209 2.241 0.002 0.006 0.707
C10 C4 #7 O3 37 3 7 2 122.209 2.241 0.028 0.001 0.007
C3 C4 #7 C10 22 3 37 2 117.640 2.645 0.006 0.011 0.300
C10 C4 #7 C3 37 3 22 2 117.640 2.645 0.028 0.056 0.300
C6 C5 #8 C10 37 37 37 0 120.183 0.206 0.013 -0.003 -0.411
C10 C5 #8 C6 37 37 37 0 120.183 0.206 0.029 -0.006 -0.411
C6 C5 #8 H5 37 37 5 0 119.381 -1.190 0.013 -0.010 0.250
H5 C5 #8 C6 5 37 37 0 119.381 -1.190 0.005 -0.004 0.279
C10 C5 #8 H5 37 37 5 0 120.430 -0.141 0.029 -0.003 0.250
H5 C5 #8 C10 5 37 37 0 120.430 -0.141 0.005 0.000 0.279
C5 C6 #9 C7 37 37 37 0 119.528 -0.449 0.013 0.006 -0.411
C7 C6 #9 C5 37 37 37 0 119.528 -0.449 0.016 0.008 -0.411
C5 C6 #9 H6 37 37 5 0 120.208 -0.363 0.013 -0.003 0.250
H6 C6 #9 C5 5 37 37 0 120.208 -0.363 0.003 -0.001 0.279
C7 C6 #9 H6 37 37 5 0 120.262 -0.309 0.016 -0.003 0.250
H6 C6 #9 C7 5 37 37 0 120.262 -0.309 0.003 -0.001 0.279
C6 C7 #10 C8 37 37 37 0 121.462 1.485 0.016 -0.025 -0.411
C8 C7 #10 C6 37 37 37 0 121.462 1.485 0.036 -0.055 -0.411
C6 C7 #10 H7 37 37 5 0 118.368 -2.203 0.016 -0.023 0.250
H7 C7 #10 C6 5 37 37 0 118.368 -2.203 0.005 -0.008 0.279
C8 C7 #10 H7 37 37 5 0 120.170 -0.401 0.036 -0.009 0.250
H7 C7 #10 C8 5 37 37 0 120.170 -0.401 0.005 -0.002 0.279
C7 C8 #11 C9 37 37 37 0 119.804 -0.173 0.036 0.006 -0.411
C9 C8 #11 C7 37 37 37 0 119.804 -0.173 0.050 0.009 -0.411
C7 C8 #11 C12 37 37 1 0 116.532 -3.887 0.036 -0.110 0.311
C12 C8 #11 C7 1 37 37 0 116.532 -3.887 0.023 -0.111 0.485
C9 C8 #11 C12 37 37 1 0 123.632 3.213 0.050 0.125 0.311
C12 C8 #11 C9 1 37 37 0 123.632 3.213 0.023 0.092 0.485
C1 C9 #12 C8 1 37 37 0 122.384 1.965 0.051 0.123 0.485
C8 C9 #12 C1 37 37 1 0 122.384 1.965 0.050 0.077 0.311
C1 C9 #12 C10 1 37 37 0 120.146 -0.273 0.051 -0.017 0.485
C10 C9 #12 C1 37 37 1 0 120.146 -0.273 0.045 -0.010 0.311
C8 C9 #12 C10 37 37 37 0 117.371 -2.606 0.050 0.134 -0.411
C10 C9 #12 C8 37 37 37 0 117.371 -2.606 0.045 0.120 -0.411
C4 C10 #13 C5 3 37 37 1 116.599 2.124 0.028 0.027 0.179
C5 C10 #13 C4 37 37 3 1 116.599 2.124 0.029 0.033 0.217
C4 C10 #13 C9 3 37 37 1 121.747 7.272 0.028 0.092 0.179
C9 C10 #13 C4 37 37 3 1 121.747 7.272 0.045 0.177 0.217
C5 C10 #13 C9 37 37 37 0 121.637 1.660 0.029 -0.049 -0.411
C9 C10 #13 C5 37 37 37 0 121.637 1.660 0.045 -0.076 -0.411
C1 C11 #14 H111 1 1 5 0 112.395 1.846 0.028 0.030 0.227
H111 C11 #14 C1 5 1 1 0 112.395 1.846 0.001 0.000 0.070
C1 C11 #14 H112 1 1 5 0 110.789 0.240 0.028 0.004 0.227
H112 C11 #14 C1 5 1 1 0 110.789 0.240 0.004 0.000 0.070
C1 C11 #14 H113 1 1 5 0 111.496 0.947 0.028 0.015 0.227
H113 C11 #14 C1 5 1 1 0 111.496 0.947 0.003 0.001 0.070
H111 C11 #14 H112 5 1 5 0 106.220 -2.616 0.001 -0.001 0.115
H112 C11 #14 H111 5 1 5 0 106.220 -2.616 0.004 -0.003 0.115
H111 C11 #14 H113 5 1 5 0 107.785 -1.051 0.001 0.000 0.115
H113 C11 #14 H111 5 1 5 0 107.785 -1.051 0.003 -0.001 0.115
H112 C11 #14 H113 5 1 5 0 107.899 -0.937 0.004 -0.001 0.115
H113 C11 #14 H112 5 1 5 0 107.899 -0.937 0.003 -0.001 0.115
C8 C12 #15 H121 37 1 5 0 110.096 0.605 0.023 0.010 0.287
H121 C12 #15 C8 5 1 37 0 110.096 0.605 0.001 0.000 0.074
C8 C12 #15 H122 37 1 5 0 111.969 2.478 0.023 0.042 0.287
H122 C12 #15 C8 5 1 37 0 111.969 2.478 -0.001 -0.001 0.074
C8 C12 #15 H123 37 1 5 0 111.206 1.715 0.023 0.029 0.287
H123 C12 #15 C8 5 1 37 0 111.206 1.715 0.003 0.001 0.074
H121 C12 #15 H122 5 1 5 0 109.961 1.125 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 109.961 1.125 -0.001 0.000 0.115
H121 C12 #15 H123 5 1 5 0 107.430 -1.406 0.001 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 107.430 -1.406 0.003 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 106.010 -2.826 -0.001 0.001 0.115
H123 C12 #15 H122 5 1 5 0 106.010 -2.826 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0948
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C4 C3 C10 #13 7 3 22 37 0.203 0.000 0.130
O3 C4 C10 C3 #6 7 3 37 22 -0.208 0.000 0.130
C3 C4 C10 O3 #3 22 3 37 7 0.198 0.000 0.130
C6 C5 C10 H5 #18 37 37 37 5 -0.770 0.000 0.015
C6 C5 H5 C10 #13 37 37 5 37 0.764 0.000 0.015
C10 C5 H5 C6 #9 37 37 5 37 -0.772 0.000 0.015
C5 C6 C7 H6 #19 37 37 37 5 0.417 0.000 0.015
C5 C6 H6 C7 #10 37 37 5 37 -0.420 0.000 0.015
C7 C6 H6 C5 #8 37 37 5 37 0.420 0.000 0.015
C6 C7 C8 H7 #20 37 37 37 5 -0.295 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.286 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 -0.291 0.000 0.015
C7 C8 C9 C12 #15 37 37 37 1 1.791 0.003 0.040
C7 C8 C12 C9 #12 37 37 1 37 -1.737 0.003 0.040
C9 C8 C12 C7 #10 37 37 1 37 1.867 0.003 0.040
C1 C9 C8 C10 #13 1 37 37 37 -3.208 0.009 0.040
C1 C9 C10 C8 #11 1 37 37 37 3.132 0.009 0.040
C8 C9 C10 C1 #4 37 37 37 1 -3.050 0.008 0.040
C4 C10 C5 C9 #12 3 37 37 37 -1.220 0.001 0.027
C4 C10 C9 C5 #8 3 37 37 37 1.283 0.001 0.027
C5 C10 C9 C4 #7 37 37 37 3 -1.282 0.001 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0383
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 C2 #5 O2 6 1 22 6 0 75.405 0.036 0.000 0.000 0.236
O1 C1 #4 C2 #5 C3 6 1 22 22 0 143.478 0.158 0.000 0.000 0.236
O1 C1 #4 C2 #5 H2 6 1 22 5 0 -64.494 0.003 0.000 0.000 0.236
O1 C1 #4 C9 #12 C8 6 1 37 37 0 40.688 0.035 0.000 0.000 0.150
O1 C1 #4 C9 #12 C10 6 1 37 37 0 -143.022 0.102 0.000 0.000 0.150
O1 C1 #4 C11 #14 H111 6 1 1 5 0 -62.934 0.376 -0.654 1.072 0.279
O1 C1 #4 C11 #14 H112 6 1 1 5 0 55.724 0.224 -0.654 1.072 0.279
O1 C1 #4 C11 #14 H113 6 1 1 5 0 175.912 0.008 -0.654 1.072 0.279
O2 C2 #5 C1 #4 C9 6 22 1 37 0 -46.197 0.029 0.000 0.000 0.236
O2 C2 #5 C1 #4 C11 6 22 1 1 0 -168.627 0.020 0.000 0.000 0.236
O2 C2 #5 C3 #6 C4 6 22 22 3 0 102.883 0.192 0.000 0.000 0.236
O2 C2 #5 C3 #6 H3 6 22 22 5 0 -106.136 0.206 0.000 0.000 0.236
O2 C3 #6 C2 #5 C1 6 22 22 1 0 -103.878 0.196 0.000 0.000 0.236
O2 C3 #6 C2 #5 H2 6 22 22 5 0 105.647 0.204 0.000 0.000 0.236
O2 C3 #6 C4 #7 O3 6 22 3 7 0 -132.176 0.580 0.000 0.400 0.400
O2 C3 #6 C4 #7 C10 6 22 3 37 2 47.595 0.000 0.000 0.000 0.000
O3 C4 #7 C3 #6 C2 7 3 22 22 0 161.506 0.127 0.000 0.400 0.400
O3 C4 #7 C3 #6 H3 7 3 22 5 0 9.944 0.385 0.000 0.400 0.400
O3 C4 #7 C10 #13 C5 7 3 37 37 1 17.799 0.211 0.000 2.256 0.000
O3 C4 #7 C10 #13 C9 7 3 37 37 1 -163.636 0.179 0.000 2.256 0.000
C1 C2 #5 O2 #2 C3 1 22 6 22 0 111.730 0.207 0.000 0.000 0.217
C1 C2 #5 C3 #6 C4 1 22 22 3 0 -0.994 0.236 0.000 0.000 0.236
C1 C2 #5 C3 #6 H3 1 22 22 5 0 149.987 0.118 0.000 0.000 0.236
C1 C9 #12 C8 #11 C7 1 37 37 37 0 176.849 0.021 0.000 7.000 0.000
C1 C9 #12 C8 #11 C12 1 37 37 1 0 -5.303 0.060 0.000 7.000 0.000
C1 C9 #12 C10 #13 C4 1 37 37 3 0 5.707 0.069 0.000 7.000 0.000
C1 C9 #12 C10 #13 C5 1 37 37 37 0 -175.800 0.038 0.000 7.000 0.000
C2 O2 #2 C3 #6 C4 22 6 22 3 0 -110.138 0.203 0.000 0.000 0.217
C2 O2 #2 C3 #6 H3 22 6 22 5 0 108.099 0.197 0.000 0.000 0.217
C2 C1 #4 O1 #1 H101 22 1 6 21 0 -64.980 0.003 0.000 0.000 0.200
C2 C1 #4 C9 #12 C8 22 1 37 37 0 159.350 0.053 0.000 0.000 0.200
C2 C1 #4 C9 #12 C10 22 1 37 37 0 -24.360 0.129 0.000 0.000 0.200
C2 C1 #4 C11 #14 H111 22 1 1 5 0 -176.965 0.002 0.000 0.000 0.300
C2 C1 #4 C11 #14 H112 22 1 1 5 0 -58.306 0.001 0.000 0.000 0.300
C2 C1 #4 C11 #14 H113 22 1 1 5 0 61.881 0.001 0.000 0.000 0.300
C2 C3 #6 C4 #7 C10 22 22 3 37 2 -18.724 0.000 0.000 0.000 0.000
C3 O2 #2 C2 #5 H2 22 6 22 5 0 -109.698 0.202 0.000 0.000 0.217
C3 C2 #5 C1 #4 C9 22 22 1 37 0 21.876 0.167 0.000 0.000 0.236
C3 C2 #5 C1 #4 C11 22 22 1 1 0 -100.554 0.180 0.000 0.000 0.236
C3 C4 #7 C10 #13 C5 22 3 37 37 1 -161.967 0.240 0.000 2.500 0.000
C3 C4 #7 C10 #13 C9 22 3 37 37 1 16.598 0.204 0.000 2.500 0.000
C4 C3 #6 C2 #5 H2 3 22 22 5 0 -151.470 0.109 0.000 0.000 0.236
C4 C10 #13 C5 #8 C6 3 37 37 37 0 177.561 0.013 0.000 7.000 0.000
C4 C10 #13 C5 #8 H5 3 37 37 5 0 -1.546 0.005 0.000 7.000 0.000
C4 C10 #13 C9 #12 C8 3 37 37 37 0 -177.821 0.010 0.000 7.000 0.000
C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.985 0.002 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.351 0.001 0.000 7.000 0.000
C5 C10 #13 C9 #12 C8 37 37 37 37 0 0.672 0.001 0.000 7.000 0.000
C6 C5 #8 C10 #13 C9 37 37 37 37 0 -1.006 0.002 0.000 7.000 0.000
C6 C7 #10 C8 #11 C9 37 37 37 37 0 -1.304 0.004 0.000 7.000 0.000
C6 C7 #10 C8 #11 C12 37 37 37 1 0 -179.302 0.001 0.000 7.000 0.000
C7 C6 #9 C5 #8 C10 37 37 37 37 0 0.167 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.283 0.001 0.000 7.000 0.000
C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.462 0.000 0.000 7.000 0.000
C7 C8 #11 C12 #15 H121 37 37 1 5 0 102.820 -0.082 0.000 -0.420 0.391
C7 C8 #11 C12 #15 H122 37 37 1 5 0 -134.526 0.124 0.000 -0.420 0.391
C7 C8 #11 C12 #15 H123 37 37 1 5 0 -16.133 0.293 0.000 -0.420 0.391
C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.497 0.001 0.000 7.000 0.000
C8 C9 #12 C1 #4 C11 37 37 1 1 0 -79.007 0.433 0.000 0.449 0.000
C9 C1 #4 O1 #1 H101 37 1 6 21 0 58.652 1.503 0.712 1.320 -0.507
C9 C1 #4 C2 #5 H2 37 1 22 5 0 173.904 0.006 0.000 0.000 0.236
C9 C1 #4 C11 #14 H111 37 1 1 5 0 58.131 0.001 0.000 0.000 0.389
C9 C1 #4 C11 #14 H112 37 1 1 5 0 176.789 0.003 0.000 0.000 0.389
C9 C1 #4 C11 #14 H113 37 1 1 5 0 -63.023 0.002 0.000 0.000 0.389
C9 C8 #11 C7 #10 H7 37 37 37 5 0 179.038 0.002 0.000 7.000 0.000
C9 C8 #11 C12 #15 H121 37 37 1 5 0 -75.093 -0.334 0.000 -0.420 0.391
C9 C8 #11 C12 #15 H122 37 37 1 5 0 47.561 -0.189 0.000 -0.420 0.391
C9 C8 #11 C12 #15 H123 37 37 1 5 0 165.954 0.026 0.000 -0.420 0.391
C9 C10 #13 C5 #8 H5 37 37 37 5 0 179.888 0.000 0.000 7.000 0.000
C10 C4 #7 C3 #6 H3 37 3 22 5 2 -170.286 0.000 0.000 0.000 0.000
C10 C5 #8 C6 #9 H6 37 37 37 5 0 -179.351 0.001 0.000 7.000 0.000
C10 C9 #12 C1 #4 C11 37 37 1 1 0 97.283 0.442 0.000 0.449 0.000
C10 C9 #12 C8 #11 C12 37 37 37 1 0 178.310 0.006 0.000 7.000 0.000
C11 C1 #4 O1 #1 H101 1 1 6 21 0 179.130 0.000 0.000 0.270 0.237
C11 C1 #4 C2 #5 H2 1 1 22 5 0 51.474 0.012 0.000 0.000 0.236
C12 C8 #11 C7 #10 H7 1 37 37 5 0 1.040 0.002 0.000 7.000 0.000
H2 C2 #5 C3 #6 H3 5 22 22 5 0 -0.489 0.236 0.000 0.000 0.236
H5 C5 #8 C6 #9 H6 5 37 37 5 0 -0.235 0.000 0.000 7.000 0.000
H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.167 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.2375
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
46.582 29.352 62.142 -32.790 15.268 1.961
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.999 0.151 0.614 -0.463 16.439 3.558 0.076
O3 #3 O2 #2 3.458 -0.075 0.098 -0.173 11.979 3.526 0.076
C1 #4 O3 #3 4.163 -0.050 0.017 -0.067 -23.294 3.747 0.067
C2 #5 O3 #3 3.651 -0.063 0.101 -0.164 1.803 3.776 0.066
C3 #6 O1 #1 3.658 -0.063 0.108 -0.172 -2.192 3.799 0.067
C4 #7 O1 #1 4.201 -0.051 0.018 -0.069 -25.696 3.799 0.067
C4 #7 C1 #4 2.976 1.033 1.897 -0.864 20.648 3.961 0.068
C5 #8 O2 #2 4.178 -0.056 0.029 -0.085 3.487 3.936 0.063
C5 #8 O3 #3 2.796 1.724 2.797 -1.072 7.481 3.916 0.061
C5 #8 C1 #4 3.863 -0.058 0.131 -0.188 -4.950 4.075 0.067
C5 #8 C2 #5 4.309 -0.061 0.035 -0.096 0.537 4.095 0.067
C5 #8 C3 #6 3.767 -0.040 0.190 -0.231 -0.470 4.095 0.067
C6 #9 O3 #3 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061
C6 #9 C1 #4 4.380 -0.057 0.026 -0.083 -5.831 4.075 0.067
C6 #9 C4 #7 3.745 -0.035 0.205 -0.240 -4.762 4.095 0.067
C7 #10 O1 #1 4.316 -0.050 0.019 -0.068 7.758 3.936 0.063
C7 #10 C1 #4 3.879 -0.059 0.124 -0.184 -4.930 4.075 0.067
C7 #10 C4 #7 4.260 -0.063 0.040 -0.103 -5.591 4.095 0.067
C8 #11 O1 #1 2.942 1.019 1.844 -0.825 8.122 3.936 0.063
C8 #11 O2 #2 4.196 -0.055 0.027 -0.082 3.322 3.936 0.063
C8 #11 C2 #5 3.862 -0.056 0.140 -0.196 0.429 4.095 0.067
C8 #11 C3 #6 4.348 -0.060 0.031 -0.090 -0.520 4.095 0.067
C8 #11 C4 #7 3.813 -0.049 0.164 -0.213 -4.476 4.095 0.067
C8 #11 C5 #8 2.810 3.757 5.547 -1.790 1.875 4.193 0.068
C9 #12 O2 #2 2.957 0.955 1.754 -0.799 3.518 3.936 0.063
C9 #12 O3 #3 3.639 -0.043 0.153 -0.197 5.523 3.916 0.061
C9 #12 C3 #6 2.938 1.798 2.943 -1.145 -0.574 4.095 0.067
C9 #12 C6 #9 2.844 3.332 4.990 -1.658 1.852 4.193 0.068
C10 #13 O1 #1 3.672 -0.047 0.150 -0.197 -3.923 3.936 0.063
C10 #13 O2 #2 2.963 0.927 1.714 -0.787 -2.109 3.936 0.063
C10 #13 C2 #5 2.916 1.959 3.161 -1.201 -0.340 4.095 0.067
C10 #13 C7 #10 2.777 4.208 6.135 -1.927 -1.139 4.193 0.068
C11 #14 O2 #2 3.787 -0.068 0.064 -0.132 0.000 3.771 0.068
C11 #14 C3 #6 3.468 0.028 0.350 -0.322 0.000 3.961 0.068
C11 #14 C4 #7 3.758 -0.059 0.132 -0.191 0.000 3.961 0.068
C11 #14 C5 #8 4.614 -0.046 0.013 -0.059 0.000 4.075 0.067
C11 #14 C7 #10 4.521 -0.050 0.017 -0.067 0.000 4.075 0.067
C11 #14 C8 #11 3.290 0.336 0.870 -0.534 0.000 4.075 0.067
C11 #14 C10 #13 3.423 0.145 0.558 -0.414 0.000 4.075 0.067
C12 #15 O1 #1 2.801 1.200 2.131 -0.931 -11.367 3.771 0.068
C12 #15 C1 #4 3.086 0.565 1.224 -0.659 5.909 3.938 0.068
C12 #15 C2 #5 4.516 -0.045 0.012 -0.057 -0.491 3.961 0.068
C12 #15 C5 #8 4.316 -0.060 0.032 -0.091 -1.637 4.075 0.067
C12 #15 C6 #9 3.785 -0.047 0.168 -0.215 -1.398 4.075 0.067
C12 #15 C10 #13 3.849 -0.056 0.137 -0.193 0.790 4.075 0.067
C12 #15 C11 #14 3.542 -0.017 0.254 -0.270 0.000 3.938 0.068
H2 #16 O1 #1 2.663 0.206 0.504 -0.298 -6.243 3.325 0.035
H2 #16 C4 #7 3.488 -0.026 0.046 -0.072 3.406 3.633 0.027
H2 #16 C9 #12 3.508 -0.016 0.066 -0.082 -1.005 3.793 0.025
H2 #16 C10 #13 3.966 -0.023 0.014 -0.037 0.713 3.793 0.025
H2 #16 C11 #14 2.681 0.476 0.854 -0.377 0.000 3.599 0.028
H3 #17 O3 #3 2.572 0.299 0.649 -0.350 -5.415 3.280 0.036
H3 #17 C1 #4 3.525 -0.028 0.037 -0.064 3.612 3.599 0.028
H3 #17 C9 #12 3.990 -0.022 0.013 -0.035 -1.179 3.793 0.025
H3 #17 C10 #13 3.487 -0.014 0.071 -0.085 0.607 3.793 0.025
H3 #17 H2 #16 2.536 0.029 0.150 -0.121 0.963 2.970 0.022
H5 #18 O3 #3 2.491 0.477 0.907 -0.430 -11.174 3.280 0.036
H5 #18 C4 #7 2.648 0.612 1.037 -0.424 6.699 3.633 0.027
H5 #18 C7 #10 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025
H5 #18 C8 #11 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025
H5 #18 C9 #12 3.448 -0.011 0.081 -0.092 -1.533 3.793 0.025
H6 #19 C8 #11 3.426 -0.008 0.087 -0.095 -1.542 3.793 0.025
H6 #19 C9 #12 3.931 -0.023 0.016 -0.039 -1.795 3.793 0.025
H6 #19 C10 #13 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025
H6 #19 H5 #18 2.468 0.061 0.205 -0.144 2.226 2.970 0.022
H7 #20 C5 #8 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025
H7 #20 C9 #12 3.442 -0.010 0.083 -0.093 -1.535 3.793 0.025
H7 #20 C10 #13 3.866 -0.024 0.019 -0.043 1.096 3.793 0.025
H7 #20 C12 #15 2.663 0.519 0.913 -0.394 1.976 3.599 0.028
H7 #20 H6 #19 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H101 #21 C2 #5 2.495 0.456 0.856 -0.400 -1.840 3.299 0.033
H101 #21 C8 #11 3.031 -0.001 0.132 -0.133 -6.186 3.403 0.031
H101 #21 C9 #12 2.558 0.473 0.870 -0.397 -5.481 3.403 0.031
H101 #21 C10 #13 3.635 -0.027 0.013 -0.041 3.107 3.403 0.031
H101 #21 C11 #14 3.238 -0.033 0.038 -0.071 0.000 3.276 0.033
H101 #21 C12 #15 3.028 -0.022 0.089 -0.111 6.193 3.276 0.033
H111 #22 O1 #1 2.718 0.140 0.402 -0.261 0.000 3.325 0.035
H111 #22 C2 #5 3.442 -0.024 0.054 -0.078 0.000 3.633 0.027
H111 #22 C8 #11 3.057 0.128 0.327 -0.199 0.000 3.793 0.025
H111 #22 C9 #12 2.773 0.529 0.902 -0.373 0.000 3.793 0.025
H111 #22 C10 #13 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025
H111 #22 C12 #15 2.997 0.075 0.260 -0.184 0.000 3.599 0.028
H112 #23 O1 #1 2.640 0.239 0.554 -0.316 0.000 3.325 0.035
H112 #23 C2 #5 2.705 0.471 0.842 -0.371 0.000 3.633 0.027
H112 #23 C3 #6 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027
H112 #23 C9 #12 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025
H112 #23 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H113 #24 O1 #1 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H113 #24 C2 #5 2.744 0.390 0.728 -0.338 0.000 3.633 0.027
H113 #24 C3 #6 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027
H113 #24 C4 #7 3.400 -0.021 0.063 -0.085 0.000 3.633 0.027
H113 #24 C8 #11 3.712 -0.024 0.032 -0.057 0.000 3.793 0.025
H113 #24 C9 #12 2.799 0.470 0.821 -0.351 0.000 3.793 0.025
H113 #24 C10 #13 3.280 0.021 0.147 -0.127 0.000 3.793 0.025
H113 #24 H2 #16 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022
H121 #25 O1 #1 2.586 0.330 0.691 -0.360 0.000 3.325 0.035
H121 #25 C1 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H121 #25 C7 #10 3.090 0.105 0.291 -0.186 0.000 3.793 0.025
H121 #25 C9 #12 2.998 0.179 0.405 -0.226 0.000 3.793 0.025
H121 #25 H101 #21 2.548 -0.010 0.066 -0.077 0.000 2.792 0.021
H122 #26 O1 #1 2.598 0.307 0.656 -0.349 0.000 3.325 0.035
H122 #26 C1 #4 2.893 0.153 0.385 -0.232 0.000 3.599 0.028
H122 #26 C7 #10 3.301 0.015 0.136 -0.121 0.000 3.793 0.025
H122 #26 C9 #12 2.852 0.370 0.681 -0.311 0.000 3.793 0.025
H122 #26 C11 #14 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H122 #26 H111 #22 2.186 0.426 0.740 -0.313 0.000 2.970 0.022
H123 #27 C6 #9 3.953 -0.023 0.014 -0.038 0.000 3.793 0.025
H123 #27 C7 #10 2.567 1.235 1.844 -0.609 0.000 3.793 0.025
H123 #27 C9 #12 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025
H123 #27 H7 #20 2.290 0.229 0.462 -0.233 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUCHOX
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O2 #1 6 C10 #2 1 O3 #3 7 C2 #4 3
O4 #5 7 C1 #6 22 C3 #7 1 C7 #8 3
C4 #9 1 C5 #10 22 C9 #11 3 C6 #12 22
C11 #13 1 O1 #14 7 C8 #15 1 H2 #16 21
H61 #17 5 H62 #18 5 H31 #19 5 H32 #20 5
H111 #21 5 H112 #22 5 H113 #23 5 H101 #24 5
H102 #25 5 H103 #26 5 H81 #27 5 H82 #28 5
H83 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O2 #1 OR C10 #2 CR O3 #3 O=CR C2 #4 C=OR
O4 #5 O=CR C1 #6 CR3R C3 #7 CR C7 #8 C=OR
C4 #9 CR C5 #10 CR3R C9 #11 C=OR C6 #12 CR3R
C11 #13 CR O1 #14 O=CR C8 #15 CR H2 #16 HOR
H61 #17 HC H62 #18 HC H31 #19 HC H32 #20 HC
H111 #21 HC H112 #22 HC H113 #23 HC H101 #24 HC
H102 #25 HC H103 #26 HC H81 #27 HC H82 #28 HC
H83 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O2 #1 -0.680 C10 #2 0.061 O3 #3 -0.570 C2 #4 0.509
O4 #5 -0.570 C1 #6 0.000 C3 #7 0.061 C7 #8 0.509
C4 #9 0.375 C5 #10 -0.095 C9 #11 0.509 C6 #12 -0.200
C11 #13 0.000 O1 #14 -0.570 C8 #15 0.061 H2 #16 0.400
H61 #17 0.100 H62 #18 0.100 H31 #19 0.000 H32 #20 0.000
H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O2 #1 0.000 C10 #2 0.000 O3 #3 0.000 C2 #4 0.000
O4 #5 0.000 C1 #6 0.000 C3 #7 0.000 C7 #8 0.000
C4 #9 0.000 C5 #10 0.000 C9 #11 0.000 C6 #12 0.000
C11 #13 0.000 O1 #14 0.000 C8 #15 0.000 H2 #16 0.000
H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H32 #20 0.000
H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 12.51668
Bond Stretching 2.51898
Angle Bending 8.06896
Out-of-Plane Bending 0.05636
Stretch-Bend -1.09111
Bond Torsion
Rotatable Bonds 4.38177
Ring Bonds 10.25236
Total Torsion 14.63412
Nonbonded
vdW Repulsion 41.85001
vdW Attraction -30.02419
Net vdW 11.82581
Electrostatic -23.49646
RMS gradient = 2.36E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O2 #1 C4 #9 6 1 0 1.427 1.418 0.009 0.029 5.047
O2 #1 H2 #16 6 21 0 0.972 0.972 0.000 0.000 7.794
C10 #2 C9 #11 1 3 0 1.503 1.492 0.011 0.035 4.190
C10 #2 H101 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #2 H102 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C10 #2 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
O3 #3 C7 #8 7 3 0 1.225 1.222 0.003 0.007 12.950
C2 #4 C1 #6 3 22 0 1.488 1.465 0.023 0.162 4.593
C2 #4 C3 #7 3 1 0 1.506 1.492 0.014 0.059 4.190
C2 #4 O1 #14 3 7 0 1.220 1.222 -0.002 0.005 12.950
O4 #5 C9 #11 7 3 0 1.227 1.222 0.005 0.027 12.950
C1 #6 C5 #10 22 22 0 1.525 1.499 0.026 0.178 3.969
C1 #6 C9 #11 22 3 0 1.496 1.465 0.031 0.305 4.593
C1 #6 C6 #12 22 22 0 1.522 1.499 0.023 0.147 3.969
C3 #7 C4 #9 1 1 0 1.546 1.508 0.038 0.410 4.258
C3 #7 H31 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H32 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #8 C5 #10 3 22 0 1.494 1.465 0.029 0.266 4.593
C7 #8 C8 #15 3 1 0 1.500 1.492 0.008 0.020 4.190
C4 #9 C5 #10 1 22 0 1.527 1.482 0.045 0.576 4.286
C4 #9 C11 #13 1 1 0 1.530 1.508 0.022 0.140 4.258
C5 #10 C6 #12 22 22 0 1.521 1.499 0.022 0.131 3.969
C6 #12 H61 #17 22 5 0 1.087 1.082 0.005 0.009 5.191
C6 #12 H62 #18 22 5 0 1.084 1.082 0.002 0.002 5.191
C11 #13 H111 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #13 H112 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #13 H113 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #15 H81 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H82 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H83 #29 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.5190
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 O2 #1 H2 1 6 21 0 109.654 106.503 3.151 0.169 0.793
C9 C10 #2 H101 3 1 5 0 109.226 108.385 0.841 0.010 0.650
C9 C10 #2 H102 3 1 5 0 109.533 108.385 1.148 0.019 0.650
C9 C10 #2 H103 3 1 5 0 110.653 108.385 2.268 0.072 0.650
H101 C10 #2 H102 5 1 5 0 109.475 108.836 0.639 0.005 0.516
H101 C10 #2 H103 5 1 5 0 108.097 108.836 -0.739 0.006 0.516
H102 C10 #2 H103 5 1 5 0 109.829 108.836 0.993 0.011 0.516
C1 C2 #4 C3 22 3 1 0 110.785 115.001 -4.216 0.372 0.928
C1 C2 #4 O1 22 3 7 0 123.370 121.851 1.519 0.055 1.093
C3 C2 #4 O1 1 3 7 0 125.779 124.410 1.369 0.038 0.938
C2 C1 #6 C5 3 22 22 0 107.113 119.252 -12.139 3.017 0.861
C2 C1 #6 C9 3 22 3 0 120.012 122.977 -2.965 0.161 0.819
C2 C1 #6 C6 3 22 22 0 116.754 119.252 -2.498 0.120 0.861
C5 C1 #6 C9 22 22 3 0 120.026 119.252 0.774 0.011 0.861
C5 C1 #6 C6 22 22 22 3 59.892 60.000 -0.108 0.000 0.171
C9 C1 #6 C6 3 22 22 0 118.077 119.252 -1.175 0.026 0.861
C2 C3 #7 C4 3 1 1 0 105.297 107.517 -2.220 0.085 0.777
C2 C3 #7 H31 3 1 5 0 108.606 108.385 0.221 0.001 0.650
C2 C3 #7 H32 3 1 5 0 109.087 108.385 0.702 0.007 0.650
C4 C3 #7 H31 1 1 5 0 112.010 110.549 1.461 0.029 0.636
C4 C3 #7 H32 1 1 5 0 112.589 110.549 2.040 0.057 0.636
H31 C3 #7 H32 5 1 5 0 109.094 108.836 0.258 0.001 0.516
O3 C7 #8 C5 7 3 22 0 119.550 121.851 -2.301 0.129 1.093
O3 C7 #8 C8 7 3 1 0 123.781 124.410 -0.629 0.008 0.938
C5 C7 #8 C8 22 3 1 0 116.669 115.001 1.668 0.056 0.928
O2 C4 #9 C3 6 1 1 0 110.601 108.133 2.468 0.130 0.992
O2 C4 #9 C5 6 1 22 0 108.586 108.913 -0.327 0.003 1.287
O2 C4 #9 C11 6 1 1 0 107.053 108.133 -1.080 0.026 0.992
C3 C4 #9 C5 1 1 22 0 107.379 110.125 -2.746 0.169 1.001
C3 C4 #9 C11 1 1 1 0 109.899 109.608 0.291 0.002 0.851
C5 C4 #9 C11 22 1 1 0 113.336 110.125 3.211 0.221 1.001
C1 C5 #10 C7 22 22 3 0 119.004 119.252 -0.248 0.001 0.861
C1 C5 #10 C4 22 22 1 0 107.651 118.246 -10.595 2.302 0.871
C1 C5 #10 C6 22 22 22 3 59.976 60.000 -0.024 0.000 0.171
C7 C5 #10 C4 3 22 1 0 118.869 121.424 -2.555 0.122 0.836
C7 C5 #10 C6 3 22 22 0 117.749 119.252 -1.503 0.043 0.861
C4 C5 #10 C6 1 22 22 0 118.978 118.246 0.732 0.010 0.871
C10 C9 #11 O4 1 3 7 0 122.782 124.410 -1.628 0.055 0.938
C10 C9 #11 C1 1 3 22 0 117.090 115.001 2.089 0.088 0.928
O4 C9 #11 C1 7 3 22 0 120.126 121.851 -1.725 0.072 1.093
C1 C6 #12 C5 22 22 22 3 60.132 60.000 0.132 0.000 0.171
C1 C6 #12 H61 22 22 5 0 117.849 117.875 -0.026 0.000 0.583
C1 C6 #12 H62 22 22 5 0 118.258 117.875 0.383 0.002 0.583
C5 C6 #12 H61 22 22 5 0 119.013 117.875 1.138 0.016 0.583
C5 C6 #12 H62 22 22 5 0 120.213 117.875 2.338 0.069 0.583
H61 C6 #12 H62 5 22 5 0 112.206 114.938 -2.732 0.040 0.242
C4 C11 #13 H111 1 1 5 0 111.308 110.549 0.759 0.008 0.636
C4 C11 #13 H112 1 1 5 0 110.660 110.549 0.111 0.000 0.636
C4 C11 #13 H113 1 1 5 0 111.805 110.549 1.256 0.022 0.636
H111 C11 #13 H112 5 1 5 0 105.963 108.836 -2.873 0.095 0.516
H111 C11 #13 H113 5 1 5 0 108.457 108.836 -0.379 0.002 0.516
H112 C11 #13 H113 5 1 5 0 108.427 108.836 -0.409 0.002 0.516
C7 C8 #15 H81 3 1 5 0 109.331 108.385 0.946 0.013 0.650
C7 C8 #15 H82 3 1 5 0 110.287 108.385 1.902 0.051 0.650
C7 C8 #15 H83 3 1 5 0 109.565 108.385 1.180 0.020 0.650
H81 C8 #15 H82 5 1 5 0 108.272 108.836 -0.564 0.004 0.516
H81 C8 #15 H83 5 1 5 0 109.468 108.836 0.632 0.005 0.516
H82 C8 #15 H83 5 1 5 0 109.895 108.836 1.059 0.013 0.516
TOTAL ANGLE STRAIN ENERGY = 8.0690
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 O2 #1 H2 1 6 21 0 109.654 3.151 0.009 0.018 0.256
H2 O2 #1 C4 21 6 1 0 109.654 3.151 0.000 0.000 0.143
C9 C10 #2 H101 3 1 5 0 109.226 0.841 0.011 0.004 0.157
H101 C10 #2 C9 5 1 3 0 109.226 0.841 0.001 0.000 0.115
C9 C10 #2 H102 3 1 5 0 109.533 1.148 0.011 0.005 0.157
H102 C10 #2 C9 5 1 3 0 109.533 1.148 -0.001 0.000 0.115
C9 C10 #2 H103 3 1 5 0 110.653 2.268 0.011 0.010 0.157
H103 C10 #2 C9 5 1 3 0 110.653 2.268 0.000 0.000 0.115
H101 C10 #2 H102 5 1 5 0 109.475 0.639 0.001 0.000 0.115
H102 C10 #2 H101 5 1 5 0 109.475 0.639 -0.001 0.000 0.115
H101 C10 #2 H103 5 1 5 0 108.097 -0.739 0.001 0.000 0.115
H103 C10 #2 H101 5 1 5 0 108.097 -0.739 0.000 0.000 0.115
H102 C10 #2 H103 5 1 5 0 109.829 0.993 -0.001 0.000 0.115
H103 C10 #2 H102 5 1 5 0 109.829 0.993 0.000 0.000 0.115
C1 C2 #4 C3 22 3 1 0 110.785 -4.216 0.023 -0.072 0.300
C3 C2 #4 C1 1 3 22 0 110.785 -4.216 0.014 -0.045 0.300
C1 C2 #4 O1 22 3 7 0 123.370 1.519 0.023 0.026 0.300
O1 C2 #4 C1 7 3 22 0 123.370 1.519 -0.002 -0.003 0.300
C3 C2 #4 O1 1 3 7 0 125.779 1.369 0.014 0.008 0.154
O1 C2 #4 C3 7 3 1 0 125.779 1.369 -0.002 -0.007 0.856
C2 C1 #6 C5 3 22 22 0 107.113 -12.139 0.023 -0.207 0.300
C5 C1 #6 C2 22 22 3 0 107.113 -12.139 0.026 -0.234 0.300
C2 C1 #6 C9 3 22 3 0 120.012 -2.965 0.023 -0.051 0.300
C9 C1 #6 C2 3 22 3 0 120.012 -2.965 0.031 -0.070 0.300
C2 C1 #6 C6 3 22 22 0 116.754 -2.498 0.023 -0.043 0.300
C6 C1 #6 C2 22 22 3 0 116.754 -2.498 0.023 -0.044 0.300
C5 C1 #6 C9 22 22 3 0 120.026 0.774 0.026 0.015 0.300
C9 C1 #6 C5 3 22 22 0 120.026 0.774 0.031 0.018 0.300
C9 C1 #6 C6 3 22 22 0 118.077 -1.175 0.031 -0.028 0.300
C6 C1 #6 C9 22 22 3 0 118.077 -1.175 0.023 -0.021 0.300
C2 C3 #7 C4 3 1 1 0 105.297 -2.220 0.014 -0.007 0.092
C4 C3 #7 C2 1 1 3 0 105.297 -2.220 0.038 -0.045 0.211
C2 C3 #7 H31 3 1 5 0 108.606 0.221 0.014 0.001 0.157
H31 C3 #7 C2 5 1 3 0 108.606 0.221 0.002 0.000 0.115
C2 C3 #7 H32 3 1 5 0 109.087 0.702 0.014 0.004 0.157
H32 C3 #7 C2 5 1 3 0 109.087 0.702 0.001 0.000 0.115
C4 C3 #7 H31 1 1 5 0 112.010 1.461 0.038 0.032 0.227
H31 C3 #7 C4 5 1 1 0 112.010 1.461 0.002 0.000 0.070
C4 C3 #7 H32 1 1 5 0 112.589 2.040 0.038 0.044 0.227
H32 C3 #7 C4 5 1 1 0 112.589 2.040 0.001 0.000 0.070
H31 C3 #7 H32 5 1 5 0 109.094 0.258 0.002 0.000 0.115
H32 C3 #7 H31 5 1 5 0 109.094 0.258 0.001 0.000 0.115
O3 C7 #8 C5 7 3 22 0 119.550 -2.301 0.003 -0.005 0.300
C5 C7 #8 O3 22 3 7 0 119.550 -2.301 0.029 -0.051 0.300
O3 C7 #8 C8 7 3 1 0 123.781 -0.629 0.003 -0.004 0.856
C8 C7 #8 O3 1 3 7 0 123.781 -0.629 0.008 -0.002 0.154
C5 C7 #8 C8 22 3 1 0 116.669 1.668 0.029 0.037 0.300
C8 C7 #8 C5 1 3 22 0 116.669 1.668 0.008 0.010 0.300
O2 C4 #9 C3 6 1 1 0 110.601 2.468 0.009 0.023 0.417
C3 C4 #9 O2 1 1 6 0 110.601 2.468 0.038 0.041 0.173
O2 C4 #9 C5 6 1 22 0 108.586 -0.327 0.009 -0.002 0.300
C5 C4 #9 O2 22 1 6 0 108.586 -0.327 0.045 -0.011 0.300
O2 C4 #9 C11 6 1 1 0 107.053 -1.080 0.009 -0.010 0.417
C11 C4 #9 O2 1 1 6 0 107.053 -1.080 0.022 -0.010 0.173
C3 C4 #9 C5 1 1 22 0 107.379 -2.746 0.038 -0.079 0.300
C5 C4 #9 C3 22 1 1 0 107.379 -2.746 0.045 -0.094 0.300
C3 C4 #9 C11 1 1 1 0 109.899 0.291 0.038 0.006 0.206
C11 C4 #9 C3 1 1 1 0 109.899 0.291 0.022 0.003 0.206
C5 C4 #9 C11 22 1 1 0 113.336 3.211 0.045 0.109 0.300
C11 C4 #9 C5 1 1 22 0 113.336 3.211 0.022 0.053 0.300
C1 C5 #10 C7 22 22 3 0 119.004 -0.248 0.026 -0.005 0.300
C7 C5 #10 C1 3 22 22 0 119.004 -0.248 0.029 -0.005 0.300
C1 C5 #10 C4 22 22 1 0 107.651 -10.595 0.026 -0.027 0.039
C4 C5 #10 C1 1 22 22 0 107.651 -10.595 0.045 -0.239 0.199
C7 C5 #10 C4 3 22 1 0 118.869 -2.555 0.029 -0.056 0.300
C4 C5 #10 C7 1 22 3 0 118.869 -2.555 0.045 -0.087 0.300
C7 C5 #10 C6 3 22 22 0 117.749 -1.503 0.029 -0.033 0.300
C6 C5 #10 C7 22 22 3 0 117.749 -1.503 0.022 -0.025 0.300
C4 C5 #10 C6 1 22 22 0 118.978 0.732 0.045 0.017 0.199
C6 C5 #10 C4 22 22 1 0 118.978 0.732 0.022 0.002 0.039
C10 C9 #11 O4 1 3 7 0 122.782 -1.628 0.011 -0.007 0.154
O4 C9 #11 C10 7 3 1 0 122.782 -1.628 0.005 -0.019 0.856
C10 C9 #11 C1 1 3 22 0 117.090 2.089 0.011 0.017 0.300
C1 C9 #11 C10 22 3 1 0 117.090 2.089 0.031 0.049 0.300
O4 C9 #11 C1 7 3 22 0 120.126 -1.725 0.005 -0.007 0.300
C1 C9 #11 O4 22 3 7 0 120.126 -1.725 0.031 -0.041 0.300
C1 C6 #12 H61 22 22 5 0 117.849 -0.026 0.023 0.000 0.108
H61 C6 #12 C1 5 22 22 0 117.849 -0.026 0.005 0.000 0.181
C1 C6 #12 H62 22 22 5 0 118.258 0.383 0.023 0.002 0.108
H62 C6 #12 C1 5 22 22 0 118.258 0.383 0.002 0.000 0.181
C5 C6 #12 H61 22 22 5 0 119.013 1.138 0.022 0.007 0.108
H61 C6 #12 C5 5 22 22 0 119.013 1.138 0.005 0.003 0.181
C5 C6 #12 H62 22 22 5 0 120.213 2.338 0.022 0.014 0.108
H62 C6 #12 C5 5 22 22 0 120.213 2.338 0.002 0.002 0.181
H61 C6 #12 H62 5 22 5 0 112.206 -2.732 0.005 -0.009 0.254
H62 C6 #12 H61 5 22 5 0 112.206 -2.732 0.002 -0.004 0.254
C4 C11 #13 H111 1 1 5 0 111.308 0.759 0.022 0.009 0.227
H111 C11 #13 C4 5 1 1 0 111.308 0.759 0.003 0.000 0.070
C4 C11 #13 H112 1 1 5 0 110.660 0.111 0.022 0.001 0.227
H112 C11 #13 C4 5 1 1 0 110.660 0.111 0.003 0.000 0.070
C4 C11 #13 H113 1 1 5 0 111.805 1.256 0.022 0.016 0.227
H113 C11 #13 C4 5 1 1 0 111.805 1.256 0.002 0.000 0.070
H111 C11 #13 H112 5 1 5 0 105.963 -2.873 0.003 -0.002 0.115
H112 C11 #13 H111 5 1 5 0 105.963 -2.873 0.003 -0.003 0.115
H111 C11 #13 H113 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
H113 C11 #13 H111 5 1 5 0 108.457 -0.379 0.002 0.000 0.115
H112 C11 #13 H113 5 1 5 0 108.427 -0.409 0.003 0.000 0.115
H113 C11 #13 H112 5 1 5 0 108.427 -0.409 0.002 0.000 0.115
C7 C8 #15 H81 3 1 5 0 109.331 0.946 0.008 0.003 0.157
H81 C8 #15 C7 5 1 3 0 109.331 0.946 0.000 0.000 0.115
C7 C8 #15 H82 3 1 5 0 110.287 1.902 0.008 0.006 0.157
H82 C8 #15 C7 5 1 3 0 110.287 1.902 0.000 0.000 0.115
C7 C8 #15 H83 3 1 5 0 109.565 1.180 0.008 0.004 0.157
H83 C8 #15 C7 5 1 3 0 109.565 1.180 -0.001 0.000 0.115
H81 C8 #15 H82 5 1 5 0 108.272 -0.564 0.000 0.000 0.115
H82 C8 #15 H81 5 1 5 0 108.272 -0.564 0.000 0.000 0.115
H81 C8 #15 H83 5 1 5 0 109.468 0.632 0.000 0.000 0.115
H83 C8 #15 H81 5 1 5 0 109.468 0.632 -0.001 0.000 0.115
H82 C8 #15 H83 5 1 5 0 109.895 1.059 0.000 0.000 0.115
H83 C8 #15 H82 5 1 5 0 109.895 1.059 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0911
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 C3 O1 #14 22 3 1 7 -2.328 0.015 0.130
C1 C2 O1 C3 #7 22 3 7 1 2.607 0.019 0.130
C3 C2 O1 C1 #6 1 3 7 22 -2.683 0.021 0.130
O3 C7 C5 C8 #15 7 3 22 1 -0.081 0.000 0.130
O3 C7 C8 C5 #10 7 3 1 22 0.085 0.000 0.130
C5 C7 C8 O3 #3 22 3 1 7 -0.079 0.000 0.130
C10 C9 O4 C1 #6 1 3 7 22 -0.347 0.000 0.130
C10 C9 C1 O4 #5 1 3 22 7 0.327 0.000 0.130
O4 C9 C1 C10 #2 7 3 22 1 -0.337 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0564
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O2 C4 #9 C3 #7 C2 6 1 1 3 0 131.695 -0.130 -0.679 -0.029 0.000
O2 C4 #9 C3 #7 H31 6 1 1 5 0 13.833 -0.339 -0.654 1.072 0.279
O2 C4 #9 C3 #7 H32 6 1 1 5 0 -109.556 0.993 -0.654 1.072 0.279
O2 C4 #9 C5 #10 C1 6 1 22 22 0 -129.447 0.222 0.000 0.000 0.236
O2 C4 #9 C5 #10 C7 6 1 22 3 0 91.400 0.127 0.000 0.000 0.236
O2 C4 #9 C5 #10 C6 6 1 22 22 0 -64.534 0.003 0.000 0.000 0.236
O2 C4 #9 C11 #13 H111 6 1 1 5 0 -56.444 0.239 -0.654 1.072 0.279
O2 C4 #9 C11 #13 H112 6 1 1 5 0 61.108 0.337 -0.654 1.072 0.279
O2 C4 #9 C11 #13 H113 6 1 1 5 0 -177.915 0.002 -0.654 1.072 0.279
C10 C9 #11 C1 #6 C2 1 3 22 3 0 -40.058 0.000 0.000 0.000 0.000
C10 C9 #11 C1 #6 C5 1 3 22 22 0 96.521 0.000 0.000 0.000 0.000
C10 C9 #11 C1 #6 C6 1 3 22 22 0 166.133 0.000 0.000 0.000 0.000
O3 C7 #8 C5 #10 C1 7 3 22 22 0 -52.493 0.267 0.000 0.400 0.400
O3 C7 #8 C5 #10 C4 7 3 22 1 0 82.059 0.512 0.000 0.400 0.400
O3 C7 #8 C5 #10 C6 7 3 22 22 0 -121.713 0.689 0.000 0.400 0.400
O3 C7 #8 C8 #15 H81 7 3 1 5 0 -25.271 0.563 0.659 -1.407 0.308
O3 C7 #8 C8 #15 H82 7 3 1 5 0 -144.212 -0.219 0.659 -1.407 0.308
O3 C7 #8 C8 #15 H83 7 3 1 5 0 94.697 -0.904 0.659 -1.407 0.308
C2 C1 #6 C5 #10 C7 3 22 22 3 0 141.409 0.169 0.000 0.000 0.236
C2 C1 #6 C5 #10 C4 3 22 22 1 5 2.320 0.235 0.000 0.000 0.236
C2 C1 #6 C5 #10 C6 3 22 22 22 0 -111.466 0.224 0.000 0.000 0.236
C2 C1 #6 C9 #11 O4 3 22 3 7 0 139.564 0.472 0.000 0.400 0.400
C2 C1 #6 C6 #12 C5 3 22 22 22 0 95.082 0.149 0.000 0.000 0.236
C2 C1 #6 C6 #12 H61 3 22 22 5 0 -155.701 0.083 0.000 0.000 0.236
C2 C1 #6 C6 #12 H62 3 22 22 5 0 -15.413 0.200 0.000 0.000 0.236
C2 C3 #7 C4 #9 C5 3 1 1 22 5 13.372 1.478 0.200 -0.800 1.500
C2 C3 #7 C4 #9 C11 3 1 1 1 0 -110.319 0.018 0.066 -0.156 0.143
O4 C9 #11 C10 #2 H101 7 3 1 5 0 29.638 0.429 0.659 -1.407 0.308
O4 C9 #11 C10 #2 H102 7 3 1 5 0 -90.256 -0.923 0.659 -1.407 0.308
O4 C9 #11 C10 #2 H103 7 3 1 5 0 148.521 -0.169 0.659 -1.407 0.308
O4 C9 #11 C1 #6 C5 7 3 22 22 0 -83.858 0.532 0.000 0.400 0.400
O4 C9 #11 C1 #6 C6 7 3 22 22 0 -14.246 0.371 0.000 0.400 0.400
C1 C2 #4 C3 #7 C4 22 3 1 1 5 -12.319 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #7 H31 22 3 1 5 0 107.816 0.633 0.000 0.400 0.300
C1 C2 #4 C3 #7 H32 22 3 1 5 0 -133.385 0.476 0.000 0.400 0.300
C1 C5 #10 C7 #8 C8 22 22 3 1 0 127.597 0.000 0.000 0.000 0.000
C1 C5 #10 C4 #9 C3 22 22 1 1 5 -9.828 0.221 0.000 0.000 0.236
C1 C5 #10 C4 #9 C11 22 22 1 1 0 111.735 0.225 0.000 0.000 0.236
C1 C5 #10 C6 #12 H61 22 22 22 5 0 -107.308 0.211 0.000 0.000 0.236
C1 C5 #10 C6 #12 H62 22 22 22 5 0 107.300 0.211 0.000 0.000 0.236
C1 C9 #11 C10 #2 H101 22 3 1 5 0 -150.752 0.240 0.000 0.400 0.300
C1 C9 #11 C10 #2 H102 22 3 1 5 0 89.355 0.545 0.000 0.400 0.300
C1 C9 #11 C10 #2 H103 22 3 1 5 0 -31.868 0.247 0.000 0.400 0.300
C1 C6 #12 C5 #10 C7 22 22 22 3 0 109.193 0.218 0.000 0.000 0.236
C1 C6 #12 C5 #10 C4 22 22 22 1 0 -94.605 0.146 0.000 0.000 0.236
C3 C2 #4 C1 #6 C5 1 3 22 22 5 6.404 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #6 C9 1 3 22 3 0 147.891 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #6 C6 1 3 22 22 0 -57.965 0.000 0.000 0.000 0.000
C3 C4 #9 O2 #1 H2 1 1 6 21 0 -49.988 0.174 0.000 0.270 0.237
C3 C4 #9 C5 #10 C7 1 1 22 3 0 -148.981 0.124 0.000 0.000 0.236
C3 C4 #9 C5 #10 C6 1 1 22 22 0 55.084 0.004 0.000 0.000 0.236
C3 C4 #9 C11 #13 H111 1 1 1 5 0 -176.606 0.000 0.639 -0.630 0.264
C3 C4 #9 C11 #13 H112 1 1 1 5 0 -59.054 0.021 0.639 -0.630 0.264
C3 C4 #9 C11 #13 H113 1 1 1 5 0 61.923 -0.020 0.639 -0.630 0.264
C7 C5 #10 C1 #6 C9 3 22 22 3 0 -0.073 0.236 0.000 0.000 0.236
C7 C5 #10 C1 #6 C6 3 22 22 22 0 -107.126 0.210 0.000 0.000 0.236
C7 C5 #10 C4 #9 C11 3 22 1 1 0 -27.418 0.134 0.000 0.000 0.236
C7 C5 #10 C6 #12 H61 3 22 22 5 0 1.885 0.235 0.000 0.000 0.236
C7 C5 #10 C6 #12 H62 3 22 22 5 0 -143.507 0.157 0.000 0.000 0.236
C4 C3 #7 C2 #4 O1 1 1 3 7 0 170.552 0.029 0.825 0.139 0.325
C4 C5 #10 C1 #6 C9 1 22 22 3 0 -139.161 0.181 0.000 0.000 0.236
C4 C5 #10 C1 #6 C6 1 22 22 22 0 113.786 0.230 0.000 0.000 0.236
C4 C5 #10 C7 #8 C8 1 22 3 1 0 -97.851 0.000 0.000 0.000 0.000
C4 C5 #10 C6 #12 H61 1 22 22 5 0 158.088 0.070 0.000 0.000 0.236
C4 C5 #10 C6 #12 H62 1 22 22 5 0 12.695 0.211 0.000 0.000 0.236
C5 C1 #6 C2 #4 O1 22 22 3 7 0 -176.385 0.005 0.000 0.400 0.400
C5 C1 #6 C6 #12 H61 22 22 22 5 0 109.217 0.218 0.000 0.000 0.236
C5 C1 #6 C6 #12 H62 22 22 22 5 0 -110.496 0.222 0.000 0.000 0.236
C5 C7 #8 C8 #15 H81 22 3 1 5 0 154.635 0.187 0.000 0.400 0.300
C5 C7 #8 C8 #15 H82 22 3 1 5 0 35.694 0.242 0.000 0.400 0.300
C5 C7 #8 C8 #15 H83 22 3 1 5 0 -85.398 0.512 0.000 0.400 0.300
C5 C4 #9 O2 #1 H2 22 1 6 21 0 67.597 0.008 0.000 0.000 0.200
C5 C4 #9 C3 #7 H31 22 1 1 5 0 -104.490 0.253 0.000 0.000 0.300
C5 C4 #9 C3 #7 H32 22 1 1 5 0 132.121 0.271 0.000 0.000 0.300
C5 C4 #9 C11 #13 H111 22 1 1 5 0 63.254 0.002 0.000 0.000 0.300
C5 C4 #9 C11 #13 H112 22 1 1 5 0 -179.194 0.000 0.000 0.000 0.300
C5 C4 #9 C11 #13 H113 22 1 1 5 0 -58.217 0.001 0.000 0.000 0.300
C5 C6 #12 C1 #6 C9 22 22 22 3 0 -110.258 0.221 0.000 0.000 0.236
C9 C1 #6 C2 #4 O1 3 22 3 7 0 -34.897 0.280 0.000 0.400 0.400
C9 C1 #6 C5 #10 C6 3 22 22 22 0 107.053 0.210 0.000 0.000 0.236
C9 C1 #6 C6 #12 H61 3 22 22 5 0 -1.041 0.236 0.000 0.000 0.236
C9 C1 #6 C6 #12 H62 3 22 22 5 0 139.246 0.181 0.000 0.000 0.236
C6 C1 #6 C2 #4 O1 22 22 3 7 0 119.247 0.704 0.000 0.400 0.400
C6 C5 #10 C7 #8 C8 22 22 3 1 0 58.378 0.000 0.000 0.000 0.000
C6 C5 #10 C4 #9 C11 22 22 1 1 0 176.648 0.002 0.000 0.000 0.236
C11 C4 #9 O2 #1 H2 1 1 6 21 0 -169.700 0.025 0.000 0.270 0.237
C11 C4 #9 C3 #7 H31 1 1 1 5 0 131.819 -0.004 0.639 -0.630 0.264
C11 C4 #9 C3 #7 H32 1 1 1 5 0 8.429 0.873 0.639 -0.630 0.264
O1 C2 #4 C3 #7 H31 7 3 1 5 0 -69.314 -0.768 0.659 -1.407 0.308
O1 C2 #4 C3 #7 H32 7 3 1 5 0 49.485 -0.247 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 14.6341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-7.289 11.826 41.850 -30.024 -23.496 4.382
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 C10 #2 3.251 0.048 0.383 -0.335 -3.498 3.747 0.067
C2 #4 O2 #1 3.529 -0.048 0.169 -0.217 -24.082 3.799 0.067
C2 #4 C10 #2 3.060 0.700 1.421 -0.722 2.486 3.961 0.068
C2 #4 O3 #3 4.056 -0.056 0.026 -0.082 -23.462 3.776 0.066
O4 #5 O3 #3 3.507 -0.076 0.073 -0.149 30.335 3.493 0.076
O4 #5 C2 #4 3.609 -0.060 0.116 -0.176 -19.746 3.776 0.066
C1 #6 O2 #1 3.523 -0.046 0.173 -0.220 0.000 3.799 0.067
C1 #6 O3 #3 3.039 0.352 0.889 -0.538 0.000 3.776 0.066
C3 #7 C10 #2 4.229 -0.058 0.027 -0.085 0.289 3.938 0.068
C3 #7 O3 #3 4.291 -0.043 0.011 -0.055 -2.660 3.747 0.067
C7 #8 O2 #1 3.307 0.041 0.372 -0.331 -25.678 3.799 0.067
C7 #8 C10 #2 3.751 -0.059 0.135 -0.193 2.712 3.961 0.068
C7 #8 C2 #4 3.722 -0.052 0.160 -0.211 17.107 3.984 0.068
C7 #8 O4 #5 3.427 -0.026 0.221 -0.247 -27.711 3.776 0.066
C7 #8 C3 #7 3.814 -0.064 0.110 -0.174 2.001 3.961 0.068
C4 #9 C10 #2 4.351 -0.052 0.018 -0.070 1.726 3.938 0.068
C4 #9 O3 #3 3.251 0.047 0.383 -0.335 -16.126 3.747 0.067
C5 #10 C10 #2 3.549 -0.011 0.266 -0.277 -0.401 3.961 0.068
C5 #10 O4 #5 3.292 0.037 0.357 -0.321 4.035 3.776 0.066
C9 #11 O3 #3 2.977 0.497 1.111 -0.614 -31.827 3.776 0.066
C9 #11 C3 #7 3.799 -0.063 0.115 -0.178 2.009 3.961 0.068
C9 #11 C7 #8 2.998 1.010 1.865 -0.855 21.171 3.984 0.068
C9 #11 C4 #9 3.760 -0.059 0.131 -0.190 12.477 3.961 0.068
C6 #12 O2 #1 3.073 0.328 0.859 -0.532 10.845 3.799 0.067
C6 #12 C10 #2 3.934 -0.068 0.074 -0.142 -0.763 3.961 0.068
C6 #12 O3 #3 3.511 -0.047 0.164 -0.211 7.972 3.776 0.066
C6 #12 O4 #5 2.858 0.904 1.702 -0.797 9.763 3.776 0.066
C6 #12 C3 #7 3.022 0.839 1.622 -0.783 -0.989 3.961 0.068
C11 #13 O3 #3 3.116 0.184 0.625 -0.441 0.000 3.747 0.067
C11 #13 C2 #4 3.421 0.060 0.412 -0.352 0.000 3.961 0.068
C11 #13 C1 #6 3.512 0.005 0.302 -0.297 0.000 3.961 0.068
C11 #13 C7 #8 2.928 1.274 2.232 -0.959 0.000 3.961 0.068
C11 #13 C9 #11 4.475 -0.047 0.014 -0.061 0.000 3.961 0.068
C11 #13 C6 #12 3.964 -0.068 0.067 -0.135 0.000 3.961 0.068
O1 #14 C10 #2 3.181 0.108 0.494 -0.386 -3.574 3.747 0.067
O1 #14 O4 #5 3.960 -0.052 0.015 -0.067 26.902 3.493 0.076
O1 #14 C4 #9 3.608 -0.063 0.107 -0.170 -14.554 3.747 0.067
O1 #14 C5 #10 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066
O1 #14 C9 #11 3.000 0.438 1.022 -0.584 -23.688 3.776 0.066
O1 #14 C6 #12 3.511 -0.047 0.164 -0.211 7.974 3.776 0.066
C8 #15 O2 #1 3.683 -0.067 0.092 -0.158 -3.690 3.771 0.068
C8 #15 O4 #5 4.267 -0.044 0.012 -0.057 -2.675 3.747 0.067
C8 #15 C1 #6 3.769 -0.060 0.127 -0.187 0.000 3.961 0.068
C8 #15 C4 #9 3.538 -0.015 0.258 -0.273 1.588 3.938 0.068
C8 #15 C9 #11 4.182 -0.061 0.034 -0.095 2.437 3.961 0.068
C8 #15 C6 #12 3.160 0.422 1.010 -0.587 -0.947 3.961 0.068
C8 #15 C11 #13 3.921 -0.068 0.072 -0.139 0.000 3.938 0.068
H2 #16 C2 #4 3.480 -0.030 0.016 -0.046 19.152 3.299 0.033
H2 #16 C1 #6 3.503 -0.029 0.015 -0.044 0.000 3.299 0.033
H2 #16 C3 #7 2.551 0.303 0.637 -0.334 2.336 3.276 0.033
H2 #16 C5 #10 2.635 0.200 0.481 -0.281 -3.524 3.299 0.033
H2 #16 C6 #12 2.790 0.059 0.254 -0.195 -9.355 3.299 0.033
H2 #16 C11 #13 3.235 -0.033 0.039 -0.072 0.000 3.276 0.033
H61 #17 C2 #4 3.508 -0.026 0.043 -0.069 3.563 3.633 0.027
H61 #17 O4 #5 2.546 0.349 0.723 -0.374 -7.292 3.280 0.036
H61 #17 C7 #8 2.769 0.344 0.663 -0.319 4.497 3.633 0.027
H61 #17 C4 #9 3.580 -0.028 0.030 -0.058 2.573 3.599 0.028
H61 #17 C9 #11 2.758 0.364 0.691 -0.327 4.515 3.633 0.027
H61 #17 C8 #15 2.997 0.075 0.259 -0.184 0.665 3.599 0.028
H62 #18 O2 #1 2.930 0.008 0.169 -0.161 -7.577 3.325 0.035
H62 #18 C2 #4 2.747 0.383 0.718 -0.335 4.531 3.633 0.027
H62 #18 C3 #7 2.963 0.097 0.295 -0.199 0.672 3.599 0.028
H62 #18 C7 #8 3.500 -0.026 0.044 -0.070 3.571 3.633 0.027
H62 #18 C4 #9 2.845 0.203 0.461 -0.258 3.226 3.599 0.028
H62 #18 C9 #11 3.474 -0.025 0.048 -0.073 3.597 3.633 0.027
H62 #18 O1 #14 3.596 -0.029 0.011 -0.040 -5.192 3.280 0.036
H62 #18 H2 #16 2.328 0.055 0.193 -0.138 5.586 2.792 0.021
H31 #19 O2 #1 2.495 0.546 0.999 -0.453 0.000 3.325 0.035
H31 #19 C1 #6 3.094 0.040 0.196 -0.156 0.000 3.633 0.027
H31 #19 C5 #10 3.117 0.032 0.180 -0.149 0.000 3.633 0.027
H31 #19 C6 #12 3.259 -0.005 0.106 -0.111 0.000 3.633 0.027
H31 #19 C11 #13 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H31 #19 O1 #14 2.816 0.041 0.236 -0.195 0.000 3.280 0.036
H31 #19 H2 #16 2.246 0.114 0.287 -0.173 0.000 2.792 0.021
H31 #19 H62 #18 2.818 -0.019 0.042 -0.061 0.000 2.970 0.022
H32 #20 O2 #1 3.131 -0.029 0.075 -0.105 0.000 3.325 0.035
H32 #20 C1 #6 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027
H32 #20 C5 #10 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027
H32 #20 C11 #13 2.530 0.948 1.495 -0.547 0.000 3.599 0.028
H32 #20 O1 #14 2.713 0.113 0.361 -0.248 0.000 3.280 0.036
H111 #21 O2 #1 2.621 0.268 0.598 -0.330 0.000 3.325 0.035
H111 #21 O3 #3 2.928 -0.003 0.149 -0.152 0.000 3.280 0.036
H111 #21 C3 #7 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H111 #21 C7 #8 2.726 0.425 0.778 -0.352 0.000 3.633 0.027
H111 #21 C5 #10 2.852 0.222 0.486 -0.264 0.000 3.633 0.027
H111 #21 C8 #15 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028
H112 #22 O2 #1 2.648 0.226 0.535 -0.309 0.000 3.325 0.035
H112 #22 C3 #7 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H112 #22 C5 #10 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027
H112 #22 H32 #20 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H113 #23 O2 #1 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H113 #23 O3 #3 2.812 0.043 0.240 -0.197 0.000 3.280 0.036
H113 #23 C2 #4 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027
H113 #23 C1 #6 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027
H113 #23 C3 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028
H113 #23 C7 #8 3.035 0.069 0.245 -0.177 0.000 3.633 0.027
H113 #23 C5 #10 2.821 0.263 0.546 -0.283 0.000 3.633 0.027
H113 #23 H32 #20 2.607 0.008 0.108 -0.101 0.000 2.970 0.022
H101 #24 O3 #3 3.355 -0.035 0.027 -0.062 0.000 3.280 0.036
H101 #24 O4 #5 2.582 0.281 0.622 -0.341 0.000 3.280 0.036
H101 #24 C1 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027
H102 #25 C2 #4 3.162 0.017 0.153 -0.136 0.000 3.633 0.027
H102 #25 O4 #5 2.924 -0.002 0.151 -0.153 0.000 3.280 0.036
H102 #25 C1 #6 3.050 0.060 0.232 -0.171 0.000 3.633 0.027
H102 #25 O1 #14 2.851 0.024 0.204 -0.180 0.000 3.280 0.036
H103 #26 O3 #3 2.882 0.011 0.179 -0.168 0.000 3.280 0.036
H103 #26 C2 #4 2.912 0.158 0.389 -0.231 0.000 3.633 0.027
H103 #26 O4 #5 3.229 -0.036 0.044 -0.080 0.000 3.280 0.036
H103 #26 C1 #6 2.667 0.563 0.969 -0.406 0.000 3.633 0.027
H103 #26 C3 #7 3.764 -0.026 0.016 -0.042 0.000 3.599 0.028
H103 #26 C7 #8 3.505 -0.026 0.043 -0.069 0.000 3.633 0.027
H103 #26 C4 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H103 #26 C5 #10 3.325 -0.015 0.083 -0.098 0.000 3.633 0.027
H103 #26 C11 #13 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H103 #26 O1 #14 3.208 -0.036 0.048 -0.084 0.000 3.280 0.036
H103 #26 H113 #23 2.981 -0.022 0.021 -0.042 0.000 2.970 0.022
H81 #27 O3 #3 2.582 0.280 0.621 -0.341 0.000 3.280 0.036
H81 #27 C5 #10 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027
H82 #28 O2 #1 3.036 -0.018 0.110 -0.128 0.000 3.325 0.035
H82 #28 O3 #3 3.215 -0.036 0.047 -0.082 0.000 3.280 0.036
H82 #28 C4 #9 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H82 #28 C5 #10 2.667 0.562 0.967 -0.406 0.000 3.633 0.027
H82 #28 C6 #12 3.187 0.010 0.139 -0.129 0.000 3.633 0.027
H82 #28 C11 #13 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028
H83 #29 O3 #3 2.959 -0.011 0.131 -0.142 0.000 3.280 0.036
H83 #29 C1 #6 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027
H83 #29 C5 #10 3.009 0.083 0.270 -0.187 0.000 3.633 0.027
H83 #29 C6 #12 3.132 0.026 0.170 -0.144 0.000 3.633 0.027
H83 #29 H61 #17 2.598 0.010 0.113 -0.103 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUCHUD
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C2 #2 63 C3 #3 64 N4 #4 66
C5 #5 63 N6 #6 39 C7 #7 37 N8 #8 38
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
N13 #13 45 O14 #14 32 O15 #15 32 C16 #16 1
O17 #17 6 H5 #18 5 H9 #19 5 H10 #20 5
H11 #21 5 H161 #22 5 H162 #23 5 H163 #24 5
H17 #25 29
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C2 #2 C5A C3 #3 C5B N4 #4 N5B
C5 #5 C5A N6 #6 NPYL C7 #7 CB N8 #8 NPYD
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
N13 #13 NO2 O14 #14 O2N O15 #15 O2N C16 #16 CR
O17 #17 OC=C H5 #18 HC H9 #19 HC H10 #20 HC
H11 #21 HC H161 #22 HC H162 #23 HC H163 #24 HC
H17 #25 HOCC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.158 C2 #2 -0.096 C3 #3 0.306 N4 #4 -0.565
C5 #5 0.037 N6 #6 0.048 C7 #7 0.411 N8 #8 -0.620
C9 #9 0.160 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.083
N13 #13 0.961 O14 #14 -0.520 O15 #15 -0.520 C16 #16 0.256
O17 #17 -0.532 H5 #18 0.150 H9 #19 0.150 H10 #20 0.150
H11 #21 0.150 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000
H17 #25 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 N8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N13 #13 0.000 O14 #14 0.000 O15 #15 0.000 C16 #16 0.000
O17 #17 0.000 H5 #18 0.000 H9 #19 0.000 H10 #20 0.000
H11 #21 0.000 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000
H17 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 107.86578
Bond Stretching 1.73574
Angle Bending 6.89548
Out-of-Plane Bending 0.01492
Stretch-Bend 0.86257
Bond Torsion
Rotatable Bonds 4.07073
Ring Bonds 0.03575
Total Torsion 4.10648
Nonbonded
vdW Repulsion 51.34558
vdW Attraction -28.96255
Net vdW 22.38303
Electrostatic 71.86757
RMS gradient = 1.78E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 15 63 0 1.740 1.733 0.007 0.012 3.724
S1 #1 C7 #7 15 37 0 1.793 1.765 0.028 0.191 3.565
C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118
C2 #2 N6 #6 63 39 0 1.376 1.364 0.012 0.059 6.301
C3 #3 N4 #4 64 66 0 1.387 1.369 0.018 0.100 4.456
C3 #3 N13 #13 64 45 0 1.443 1.413 0.030 0.306 5.076
N4 #4 C5 #5 66 63 0 1.313 1.313 0.000 0.000 8.326
C5 #5 N6 #6 63 39 0 1.370 1.364 0.006 0.017 6.301
C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.004 5.531
N6 #6 C16 #16 39 1 0 1.444 1.445 -0.001 0.000 6.114
C7 #7 N8 #8 37 38 0 1.359 1.333 0.026 0.273 5.737
C7 #7 C12 #12 37 37 0 1.399 1.374 0.025 0.233 5.573
N8 #8 C9 #9 38 37 0 1.350 1.333 0.017 0.121 5.737
C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.043 5.573
C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 C11 #11 37 37 0 1.391 1.374 0.017 0.116 5.573
C10 #10 H10 #20 37 5 0 1.085 1.084 0.001 0.000 5.306
C11 #11 C12 #12 37 37 0 1.393 1.374 0.019 0.134 5.573
C11 #11 H11 #21 37 5 0 1.085 1.084 0.001 0.001 5.306
C12 #12 O17 #17 37 6 0 1.368 1.376 -0.008 0.029 5.614
N13 #13 O14 #14 45 32 0 1.241 1.233 0.008 0.038 9.420
N13 #13 O15 #15 45 32 0 1.240 1.233 0.007 0.033 9.420
C16 #16 H161 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #16 H162 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #16 H163 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
O17 #17 H17 #25 6 29 0 0.971 0.973 -0.002 0.002 7.839
TOTAL BOND STRAIN ENERGY = 1.7357
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C7 63 15 37 0 100.557 96.197 4.360 0.557 1.379
S1 C2 #2 C3 15 63 64 0 134.475 129.284 5.191 0.463 0.813
S1 C2 #2 N6 15 63 39 0 121.199 117.958 3.241 0.240 1.064
C3 C2 #2 N6 64 63 39 0 104.322 107.255 -2.933 0.157 0.813
C2 C3 #3 N4 63 64 66 0 111.115 111.621 -0.506 0.006 1.038
C2 C3 #3 N13 63 64 45 0 129.143 120.063 9.080 1.660 0.981
N4 C3 #3 N13 66 64 45 0 119.732 113.371 6.361 1.016 1.199
C3 N4 #4 C5 64 66 63 0 104.759 103.779 0.980 0.025 1.206
N4 C5 #5 N6 66 63 39 0 111.895 110.865 1.030 0.023 1.012
N4 C5 #5 H5 66 63 5 0 125.296 125.134 0.162 0.000 0.643
N6 C5 #5 H5 39 63 5 0 122.809 121.127 1.682 0.038 0.617
C2 N6 #6 C5 63 39 63 0 107.907 109.599 -1.692 0.073 1.152
C2 N6 #6 C16 63 39 1 0 127.719 123.380 4.339 0.342 0.854
C5 N6 #6 C16 63 39 1 0 124.365 123.380 0.985 0.018 0.854
S1 C7 #7 N8 15 37 38 0 116.879 119.421 -2.542 0.148 1.027
S1 C7 #7 C12 15 37 37 0 120.792 121.037 -0.245 0.001 0.755
N8 C7 #7 C12 38 37 37 0 122.329 126.139 -3.810 0.195 0.596
C7 N8 #8 C9 37 38 37 0 117.387 115.406 1.981 0.092 1.085
N8 C9 #9 C10 38 37 37 0 123.809 126.139 -2.330 0.072 0.596
N8 C9 #9 H9 38 37 5 0 115.204 115.588 -0.384 0.002 0.693
C10 C9 #9 H9 37 37 5 0 120.987 120.571 0.416 0.002 0.563
C9 C10 #10 C11 37 37 37 0 118.397 119.977 -1.580 0.037 0.669
C9 C10 #10 H10 37 37 5 0 120.535 120.571 -0.036 0.000 0.563
C11 C10 #10 H10 37 37 5 0 121.068 120.571 0.497 0.003 0.563
C10 C11 #11 C12 37 37 37 0 119.180 119.977 -0.797 0.009 0.669
C10 C11 #11 H11 37 37 5 0 119.405 120.571 -1.166 0.017 0.563
C12 C11 #11 H11 37 37 5 0 121.415 120.571 0.844 0.009 0.563
C7 C12 #12 C11 37 37 37 0 118.889 119.977 -1.088 0.017 0.669
C7 C12 #12 O17 37 37 6 0 121.378 116.495 4.883 0.489 0.968
C11 C12 #12 O17 37 37 6 0 119.733 116.495 3.238 0.217 0.968
C3 N13 #13 O14 64 45 32 0 117.451 116.908 0.543 0.009 1.330
C3 N13 #13 O15 64 45 32 0 117.409 116.908 0.501 0.007 1.330
O14 N13 #13 O15 32 45 32 0 125.130 128.036 -2.906 0.277 1.467
N6 C16 #16 H161 39 1 5 0 108.704 106.299 2.405 0.101 0.811
N6 C16 #16 H162 39 1 5 0 108.712 106.299 2.413 0.102 0.811
N6 C16 #16 H163 39 1 5 0 109.514 106.299 3.215 0.180 0.811
H161 C16 #16 H162 5 1 5 0 111.078 108.836 2.242 0.056 0.516
H161 C16 #16 H163 5 1 5 0 109.389 108.836 0.553 0.003 0.516
H162 C16 #16 H163 5 1 5 0 109.422 108.836 0.586 0.004 0.516
C12 O17 #17 H17 37 6 29 0 109.241 105.409 3.832 0.227 0.726
TOTAL ANGLE STRAIN ENERGY = 6.8955
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C7 63 15 37 0 100.557 4.360 0.007 0.022 0.300
C7 S1 #1 C2 37 15 63 0 100.557 4.360 0.028 0.092 0.300
S1 C2 #2 C3 15 63 64 0 134.475 5.191 0.007 0.043 0.500
C3 C2 #2 S1 64 63 15 0 134.475 5.191 0.006 0.025 0.300
S1 C2 #2 N6 15 63 39 0 121.199 3.241 0.007 0.027 0.500
N6 C2 #2 S1 39 63 15 0 121.199 3.241 0.012 0.028 0.300
C3 C2 #2 N6 64 63 39 0 104.322 -2.933 0.006 -0.019 0.409
N6 C2 #2 C3 39 63 64 0 104.322 -2.933 0.012 -0.036 0.422
C2 C3 #3 N4 63 64 66 0 111.115 -0.506 0.006 -0.001 0.171
N4 C3 #3 C2 66 64 63 0 111.115 -0.506 0.018 -0.002 0.078
C2 C3 #3 N13 63 64 45 0 129.143 9.080 0.006 0.043 0.300
N13 C3 #3 C2 45 64 63 0 129.143 9.080 0.030 0.204 0.300
N4 C3 #3 N13 66 64 45 0 119.732 6.361 0.018 0.086 0.300
N13 C3 #3 N4 45 64 66 0 119.732 6.361 0.030 0.143 0.300
C3 N4 #4 C5 64 66 63 0 104.759 0.980 0.018 -0.008 -0.173
C5 N4 #4 C3 63 66 64 0 104.759 0.980 0.000 0.000 0.213
N4 C5 #5 N6 66 63 39 0 111.895 1.030 0.000 0.000 0.525
N6 C5 #5 N4 39 63 66 0 111.895 1.030 0.006 0.007 0.436
N4 C5 #5 H5 66 63 5 0 125.296 0.162 0.000 0.000 0.464
H5 C5 #5 N4 5 63 66 0 125.296 0.162 0.003 0.000 0.110
N6 C5 #5 H5 39 63 5 0 122.809 1.682 0.006 0.017 0.654
H5 C5 #5 N6 5 63 39 0 122.809 1.682 0.003 0.000 0.009
C2 N6 #6 C5 63 39 63 0 107.907 -1.692 0.012 -0.023 0.469
C5 N6 #6 C2 63 39 63 0 107.907 -1.692 0.006 -0.012 0.469
C2 N6 #6 C16 63 39 1 0 127.719 4.339 0.012 0.063 0.500
C16 N6 #6 C2 1 39 63 0 127.719 4.339 -0.001 -0.003 0.313
C5 N6 #6 C16 63 39 1 0 124.365 0.985 0.006 0.008 0.500
C16 N6 #6 C5 1 39 63 0 124.365 0.985 -0.001 -0.001 0.313
S1 C7 #7 N8 15 37 38 0 116.879 -2.542 0.028 -0.090 0.500
N8 C7 #7 S1 38 37 15 0 116.879 -2.542 0.026 -0.051 0.300
S1 C7 #7 C12 15 37 37 0 120.792 -0.245 0.028 -0.011 0.650
C12 C7 #7 S1 37 37 15 0 120.792 -0.245 0.025 -0.004 0.259
N8 C7 #7 C12 38 37 37 0 122.329 -3.810 0.026 0.118 -0.466
C12 C7 #7 N8 37 37 38 0 122.329 -3.810 0.025 0.100 -0.424
C7 N8 #8 C9 37 38 37 0 117.387 1.981 0.026 -0.045 -0.342
C9 N8 #8 C7 37 38 37 0 117.387 1.981 0.017 -0.030 -0.342
N8 C9 #9 C10 38 37 37 0 123.809 -2.330 0.017 0.048 -0.466
C10 C9 #9 N8 37 37 38 0 123.809 -2.330 0.010 0.026 -0.424
N8 C9 #9 H9 38 37 5 0 115.204 -0.384 0.017 -0.007 0.389
H9 C9 #9 N8 5 37 38 0 115.204 -0.384 0.003 -0.001 0.267
C10 C9 #9 H9 37 37 5 0 120.987 0.416 0.010 0.003 0.250
H9 C9 #9 C10 5 37 37 0 120.987 0.416 0.003 0.001 0.279
C9 C10 #10 C11 37 37 37 0 118.397 -1.580 0.010 0.017 -0.411
C11 C10 #10 C9 37 37 37 0 118.397 -1.580 0.017 0.028 -0.411
C9 C10 #10 H10 37 37 5 0 120.535 -0.036 0.010 0.000 0.250
H10 C10 #10 C9 5 37 37 0 120.535 -0.036 0.001 0.000 0.279
C11 C10 #10 H10 37 37 5 0 121.068 0.497 0.017 0.005 0.250
H10 C10 #10 C11 5 37 37 0 121.068 0.497 0.001 0.000 0.279
C10 C11 #11 C12 37 37 37 0 119.180 -0.797 0.017 0.014 -0.411
C12 C11 #11 C10 37 37 37 0 119.180 -0.797 0.019 0.015 -0.411
C10 C11 #11 H11 37 37 5 0 119.405 -1.166 0.017 -0.013 0.250
H11 C11 #11 C10 5 37 37 0 119.405 -1.166 0.001 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 121.415 0.844 0.019 0.010 0.250
H11 C11 #11 C12 5 37 37 0 121.415 0.844 0.001 0.001 0.279
C7 C12 #12 C11 37 37 37 0 118.889 -1.088 0.025 0.028 -0.411
C11 C12 #12 C7 37 37 37 0 118.889 -1.088 0.019 0.021 -0.411
C7 C12 #12 O17 37 37 6 0 121.378 4.883 0.025 0.103 0.339
O17 C12 #12 C7 6 37 37 0 121.378 4.883 -0.008 -0.086 0.830
C11 C12 #12 O17 37 37 6 0 119.733 3.238 0.019 0.051 0.339
O17 C12 #12 C11 6 37 37 0 119.733 3.238 -0.008 -0.057 0.830
C3 N13 #13 O14 64 45 32 0 117.451 0.543 0.030 0.012 0.300
O14 N13 #13 C3 32 45 64 0 117.451 0.543 0.008 0.003 0.300
C3 N13 #13 O15 64 45 32 0 117.409 0.501 0.030 0.011 0.300
O15 N13 #13 C3 32 45 64 0 117.409 0.501 0.007 0.003 0.300
O14 N13 #13 O15 32 45 32 0 125.130 -2.906 0.008 -0.017 0.300
O15 N13 #13 O14 32 45 32 0 125.130 -2.906 0.007 -0.015 0.300
N6 C16 #16 H161 39 1 5 0 108.704 2.405 -0.001 -0.003 0.607
H161 C16 #16 N6 5 1 39 0 108.704 2.405 0.000 0.000 0.092
N6 C16 #16 H162 39 1 5 0 108.712 2.413 -0.001 -0.003 0.607
H162 C16 #16 N6 5 1 39 0 108.712 2.413 0.000 0.000 0.092
N6 C16 #16 H163 39 1 5 0 109.514 3.215 -0.001 -0.004 0.607
H163 C16 #16 N6 5 1 39 0 109.514 3.215 0.000 0.000 0.092
H161 C16 #16 H162 5 1 5 0 111.078 2.242 0.000 0.000 0.115
H162 C16 #16 H161 5 1 5 0 111.078 2.242 0.000 0.000 0.115
H161 C16 #16 H163 5 1 5 0 109.389 0.553 0.000 0.000 0.115
H163 C16 #16 H161 5 1 5 0 109.389 0.553 0.000 0.000 0.115
H162 C16 #16 H163 5 1 5 0 109.422 0.586 0.000 0.000 0.115
H163 C16 #16 H162 5 1 5 0 109.422 0.586 0.000 0.000 0.115
C12 O17 #17 H17 37 6 29 0 109.241 3.832 -0.008 -0.020 0.241
H17 O17 #17 C12 29 6 37 0 109.241 3.832 -0.002 -0.002 0.130
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8626
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 C3 N6 #6 15 63 64 39 0.748 0.001 0.050
S1 C2 N6 C3 #3 15 63 39 64 -0.624 0.000 0.050
C3 C2 N6 S1 #1 64 63 39 15 0.551 0.000 0.050
C2 C3 N4 N13 #13 63 64 66 45 0.923 0.001 0.040
C2 C3 N13 N4 #4 63 64 45 66 -1.110 0.001 0.040
N4 C3 N13 C2 #2 66 64 45 63 0.992 0.001 0.040
N4 C5 N6 H5 #18 66 63 39 5 0.000 0.000 0.068
N4 C5 H5 N6 #6 66 63 5 39 0.000 0.000 0.068
N6 C5 H5 N4 #4 39 63 5 66 0.000 0.000 0.068
C2 N6 C5 C16 #16 63 39 63 1 0.832 0.000 0.012
C2 N6 C16 C5 #5 63 39 1 63 -1.001 0.000 0.012
C5 N6 C16 C2 #2 63 39 1 63 0.959 0.000 0.012
S1 C7 N8 C12 #12 15 37 38 37 0.167 0.000 0.035
S1 C7 C12 N8 #8 15 37 37 38 -0.173 0.000 0.035
N8 C7 C12 S1 #1 38 37 37 15 0.176 0.000 0.035
N8 C9 C10 H9 #19 38 37 37 5 -0.154 0.000 0.046
N8 C9 H9 C10 #10 38 37 5 37 0.142 0.000 0.046
C10 C9 H9 N8 #8 37 37 5 38 -0.149 0.000 0.046
C9 C10 C11 H10 #20 37 37 37 5 0.000 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.000 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015
C10 C11 C12 H11 #21 37 37 37 5 0.000 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.000 0.000 0.015
C7 C12 C11 O17 #17 37 37 37 6 0.073 0.000 0.048
C7 C12 O17 C11 #11 37 37 6 37 -0.075 0.000 0.048
C11 C12 O17 C7 #7 37 37 6 37 0.073 0.000 0.048
C3 N13 O14 O15 #15 64 45 32 32 -0.979 0.003 0.150
C3 N13 O15 O14 #14 64 45 32 32 0.978 0.003 0.150
O14 N13 O15 C3 #3 32 45 32 64 -1.062 0.004 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0149
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 C3 #3 N4 15 63 64 66 0 -179.325 0.001 0.000 7.000 0.000
S1 C2 #2 C3 #3 N13 15 63 64 45 0 1.865 0.007 0.000 7.000 0.000
S1 C2 #2 N6 #6 C5 15 63 39 63 0 179.196 0.001 0.000 4.000 0.000
S1 C2 #2 N6 #6 C16 15 63 39 1 0 0.248 0.000 0.000 4.000 0.000
S1 C7 #7 N8 #8 C9 15 37 38 37 0 -178.620 0.004 0.000 7.000 0.000
S1 C7 #7 C12 #12 C11 15 37 37 37 0 178.857 0.003 0.000 7.000 0.000
S1 C7 #7 C12 #12 O17 15 37 37 6 0 -1.058 0.002 0.000 7.000 0.000
C2 S1 #1 C7 #7 N8 63 15 37 38 0 30.422 0.333 0.000 1.300 0.000
C2 S1 #1 C7 #7 C12 63 15 37 37 0 -149.384 0.337 0.000 1.300 0.000
C2 C3 #3 N4 #4 C5 63 64 66 63 0 0.322 0.000 0.000 7.000 0.000
C2 C3 #3 N13 #13 O14 63 64 45 32 0 31.176 0.482 0.000 1.800 0.000
C2 C3 #3 N13 #13 O15 63 64 45 32 0 -149.926 0.452 0.000 1.800 0.000
C2 N6 #6 C5 #5 N4 63 39 63 66 0 0.384 0.000 0.000 4.000 0.000
C2 N6 #6 C5 #5 H5 63 39 63 5 0 -179.566 0.000 0.000 4.000 0.000
C2 N6 #6 C16 #16 H161 63 39 1 5 0 -60.655 0.000 0.000 0.000 -0.113
C2 N6 #6 C16 #16 H162 63 39 1 5 0 60.379 0.000 0.000 0.000 -0.113
C2 N6 #6 C16 #16 H163 63 39 1 5 0 179.885 0.000 0.000 0.000 -0.113
C3 C2 #2 S1 #1 C7 64 63 15 37 0 48.793 0.805 0.000 1.423 0.000
C3 C2 #2 N6 #6 C5 64 63 39 63 0 -0.159 0.000 0.000 4.000 0.000
C3 C2 #2 N6 #6 C16 64 63 39 1 0 -179.107 0.001 0.000 4.000 0.000
C3 N4 #4 C5 #5 N6 64 66 63 39 0 -0.427 0.000 0.000 7.000 0.000
C3 N4 #4 C5 #5 H5 64 66 63 5 0 179.522 0.000 0.000 7.000 0.000
N4 C3 #3 C2 #2 N6 66 64 63 39 0 -0.098 0.000 0.000 7.000 0.000
N4 C3 #3 N13 #13 O14 66 64 45 32 0 -147.545 0.518 0.000 1.800 0.000
N4 C3 #3 N13 #13 O15 66 64 45 32 0 31.352 0.487 0.000 1.800 0.000
N4 C5 #5 N6 #6 C16 66 63 39 1 0 179.376 0.000 0.000 4.000 0.000
C5 N4 #4 C3 #3 N13 63 66 64 45 0 179.259 0.001 0.000 7.000 0.000
C5 N6 #6 C16 #16 H161 63 39 1 5 0 120.558 -0.113 0.000 0.000 -0.113
C5 N6 #6 C16 #16 H162 63 39 1 5 0 -118.408 -0.113 0.000 0.000 -0.113
C5 N6 #6 C16 #16 H163 63 39 1 5 0 1.098 -0.113 0.000 0.000 -0.113
N6 C2 #2 S1 #1 C7 39 63 15 37 0 -130.332 0.827 0.000 1.423 0.000
N6 C2 #2 C3 #3 N13 39 63 64 45 0 -178.907 0.003 0.000 7.000 0.000
C7 N8 #8 C9 #9 C10 37 38 37 37 0 -0.683 0.001 0.000 7.000 0.000
C7 N8 #8 C9 #9 H9 37 38 37 5 0 179.147 0.002 0.000 7.000 0.000
C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.151 0.000 0.000 7.000 0.000
C7 C12 #12 C11 #11 H11 37 37 37 5 0 -179.823 0.000 0.000 7.000 0.000
C7 C12 #12 O17 #17 H17 37 37 6 29 0 170.027 0.084 0.000 2.801 0.000
N8 C7 #7 C12 #12 C11 38 37 37 37 0 -0.938 0.002 0.000 7.000 0.000
N8 C7 #7 C12 #12 O17 38 37 37 6 0 179.148 0.002 0.000 7.000 0.000
N8 C9 #9 C10 #10 C11 38 37 37 37 0 -0.058 0.000 0.000 7.000 0.000
N8 C9 #9 C10 #10 H10 38 37 37 5 0 179.885 0.000 0.000 7.000 0.000
C9 N8 #8 C7 #7 C12 37 38 37 37 0 1.182 0.003 0.000 7.000 0.000
C9 C10 #10 C11 #11 C12 37 37 37 37 0 0.322 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.703 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 O17 37 37 37 6 0 -179.932 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000
C11 C12 #12 O17 #17 H17 37 37 6 29 0 -9.887 0.083 0.000 2.801 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 -179.621 0.000 0.000 7.000 0.000
C16 N6 #6 C5 #5 H5 1 39 63 5 0 -0.575 0.000 0.000 4.000 0.000
O17 C12 #12 C11 #11 H11 6 37 37 5 0 0.093 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.065 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.354 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.1065
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
98.321 22.383 51.346 -28.963 71.868 4.071
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 S1 #1 4.006 -0.117 0.146 -0.263 5.467 4.075 0.118
C5 #5 S1 #1 3.882 -0.050 0.460 -0.509 -0.364 4.286 0.134
C7 #7 C3 #3 3.319 0.482 1.101 -0.618 9.315 4.193 0.068
C7 #7 C5 #5 4.764 -0.046 0.013 -0.059 1.036 4.193 0.068
C7 #7 N6 #6 3.861 -0.058 0.145 -0.202 1.247 4.095 0.069
N8 #8 C2 #2 2.873 1.713 2.815 -1.103 5.051 3.995 0.065
N8 #8 C3 #3 3.160 0.471 1.070 -0.599 -19.640 3.995 0.065
N8 #8 N4 #4 4.183 -0.048 0.013 -0.062 27.492 3.680 0.072
N8 #8 C5 #5 4.456 -0.048 0.016 -0.064 -1.668 3.995 0.065
N8 #8 N6 #6 3.819 -0.071 0.084 -0.154 -2.533 3.869 0.071
C9 #9 S1 #1 3.952 -0.084 0.369 -0.454 -1.568 4.286 0.134
C9 #9 C2 #2 4.169 -0.068 0.073 -0.141 -1.204 4.193 0.068
C9 #9 C3 #3 4.217 -0.068 0.063 -0.131 3.813 4.193 0.068
C10 #10 S1 #1 4.539 -0.120 0.064 -0.184 1.710 4.286 0.134
C10 #10 C7 #7 2.747 4.672 6.739 -2.067 -5.497 4.193 0.068
C11 #11 S1 #1 4.068 -0.117 0.258 -0.376 1.429 4.286 0.134
C11 #11 N8 #8 2.799 2.287 3.587 -1.300 8.129 3.995 0.065
C12 #12 C2 #2 3.988 -0.060 0.128 -0.188 -0.486 4.193 0.068
C12 #12 C3 #3 4.492 -0.059 0.028 -0.086 1.847 4.193 0.068
C12 #12 C9 #9 2.729 4.967 7.121 -2.155 1.183 4.193 0.068
N13 #13 S1 #1 3.515 0.349 1.224 -0.876 -10.573 4.215 0.134
N13 #13 C5 #5 3.508 0.099 0.490 -0.391 2.456 4.115 0.069
N13 #13 N6 #6 3.599 -0.016 0.275 -0.290 3.122 4.006 0.072
N13 #13 C7 #7 3.424 0.189 0.647 -0.458 37.804 4.115 0.069
N13 #13 N8 #8 3.298 0.122 0.536 -0.414 -59.091 3.895 0.070
N13 #13 C9 #9 4.016 -0.068 0.094 -0.162 12.559 4.115 0.069
N13 #13 C10 #10 4.765 -0.043 0.010 -0.053 -9.941 4.115 0.069
N13 #13 C12 #12 4.269 -0.066 0.043 -0.109 6.096 4.115 0.069
O14 #14 S1 #1 3.331 0.480 1.371 -0.890 8.045 4.075 0.120
O14 #14 C2 #2 2.946 1.094 1.959 -0.865 4.132 3.955 0.064
O14 #14 N4 #4 3.493 -0.071 0.117 -0.187 20.661 3.620 0.074
O14 #14 C5 #5 4.395 -0.048 0.016 -0.064 -1.418 3.955 0.064
O14 #14 N6 #6 4.196 -0.056 0.021 -0.077 -1.936 3.823 0.071
O14 #14 C7 #7 3.219 0.279 0.769 -0.490 -21.734 3.955 0.064
O14 #14 N8 #8 3.533 -0.069 0.124 -0.192 29.881 3.680 0.074
O14 #14 C9 #9 4.205 -0.057 0.029 -0.086 -6.494 3.955 0.064
O14 #14 C11 #11 4.410 -0.047 0.016 -0.063 5.808 3.955 0.064
O14 #14 C12 #12 3.724 -0.053 0.138 -0.191 -3.775 3.955 0.064
O15 #15 S1 #1 4.649 -0.080 0.021 -0.101 5.788 4.075 0.120
O15 #15 C2 #2 3.569 -0.020 0.232 -0.251 3.421 3.955 0.064
O15 #15 N4 #4 2.774 0.861 1.693 -0.832 25.923 3.620 0.074
O15 #15 C5 #5 4.014 -0.064 0.053 -0.117 -1.551 3.955 0.064
O15 #15 N6 #6 4.419 -0.044 0.011 -0.055 -1.839 3.823 0.071
O15 #15 C7 #7 4.299 -0.053 0.022 -0.074 -16.340 3.955 0.064
O15 #15 N8 #8 3.852 -0.068 0.041 -0.109 27.434 3.680 0.074
O15 #15 C9 #9 4.260 -0.054 0.025 -0.079 -6.410 3.955 0.064
C16 #16 S1 #1 3.179 1.654 3.164 -1.509 -3.105 4.180 0.128
C16 #16 C3 #3 3.596 0.013 0.314 -0.301 5.347 4.075 0.067
C16 #16 N4 #4 3.601 -0.059 0.131 -0.190 -9.857 3.795 0.067
C16 #16 C7 #7 4.510 -0.051 0.018 -0.068 7.660 4.075 0.067
O17 #17 S1 #1 3.052 1.749 3.223 -1.474 6.734 4.057 0.117
O17 #17 N8 #8 3.663 -0.073 0.070 -0.144 22.145 3.652 0.073
O17 #17 C9 #9 4.096 -0.059 0.037 -0.096 -6.824 3.936 0.063
O17 #17 C10 #10 3.651 -0.044 0.161 -0.205 5.375 3.936 0.063
O17 #17 O14 #14 4.187 -0.045 0.010 -0.055 21.700 3.590 0.076
H5 #18 C2 #2 3.254 0.028 0.161 -0.133 -1.081 3.793 0.025
H5 #18 C3 #3 3.195 0.050 0.200 -0.150 3.525 3.793 0.025
H5 #18 C16 #16 2.786 0.281 0.576 -0.295 3.366 3.599 0.028
H9 #19 C7 #7 3.278 0.021 0.148 -0.127 4.619 3.793 0.025
H9 #19 C11 #11 3.382 -0.001 0.102 -0.104 -1.633 3.793 0.025
H9 #19 C12 #12 3.815 -0.024 0.023 -0.047 1.063 3.793 0.025
H10 #20 C7 #7 3.831 -0.024 0.022 -0.046 5.282 3.793 0.025
H10 #20 N8 #8 3.384 -0.032 0.041 -0.073 -6.746 3.450 0.032
H10 #20 C12 #12 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025
H10 #20 H9 #19 2.495 0.047 0.180 -0.134 2.202 2.970 0.022
H11 #21 C7 #7 3.401 -0.004 0.096 -0.100 4.455 3.793 0.025
H11 #21 C9 #9 3.369 0.001 0.107 -0.106 1.748 3.793 0.025
H11 #21 O17 #17 2.649 0.224 0.533 -0.308 -7.369 3.325 0.035
H11 #21 H10 #20 2.484 0.052 0.190 -0.138 2.211 2.970 0.022
H161 #22 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044
H161 #22 C2 #2 2.846 0.380 0.696 -0.316 0.000 3.793 0.025
H161 #22 C3 #3 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025
H161 #22 C5 #5 3.184 0.054 0.208 -0.153 0.000 3.793 0.025
H162 #23 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044
H162 #23 C2 #2 2.845 0.383 0.700 -0.317 0.000 3.793 0.025
H162 #23 C3 #3 4.003 -0.022 0.012 -0.034 0.000 3.793 0.025
H162 #23 C5 #5 3.172 0.060 0.217 -0.157 0.000 3.793 0.025
H163 #24 S1 #1 4.255 -0.037 0.016 -0.053 0.000 3.929 0.044
H163 #24 C2 #2 3.393 -0.003 0.098 -0.101 0.000 3.793 0.025
H163 #24 C5 #5 2.585 1.152 1.735 -0.583 0.000 3.793 0.025
H163 #24 H5 #18 2.426 0.087 0.248 -0.161 0.000 2.970 0.022
H17 #25 C7 #7 3.203 -0.026 0.067 -0.093 14.177 3.403 0.031
H17 #25 C11 #11 2.403 1.007 1.600 -0.593 -6.853 3.403 0.031
H17 #25 H11 #21 2.246 0.114 0.288 -0.174 9.764 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUDJAM
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 40
N2 #5 9 N3 #6 9 N4 #7 10 C1 #8 3
C2 #9 3 C3 #10 22 C4 #11 22 C5 #12 1
C6 #13 3 H2 #14 21 H3 #15 21 H14 #16 28
H24 #17 28 H13 #18 5 H23 #19 5 H4 #20 5
H15 #21 5 H25 #22 5 H35 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=N
N2 #5 N=C N3 #6 N=C N4 #7 NC=O C1 #8 C=N
C2 #9 C=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR
C6 #13 C=ON H2 #14 HO H3 #15 HO H14 #16 HNCO
H24 #17 HNCO H13 #18 HC H23 #19 HC H4 #20 HC
H15 #21 HC H25 #22 HC H35 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.388
N2 #5 -0.513 N3 #6 -0.513 N4 #7 -0.800 C1 #8 0.389
C2 #9 0.500 C3 #10 -0.031 C4 #11 0.069 C5 #12 0.061
C6 #13 0.630 H2 #14 0.400 H3 #15 0.400 H14 #16 0.370
H24 #17 0.370 H13 #18 0.100 H23 #19 0.100 H4 #20 0.100
H15 #21 0.000 H25 #22 0.000 H35 #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H14 #16 0.000
H24 #17 0.000 H13 #18 0.000 H23 #19 0.000 H4 #20 0.000
H15 #21 0.000 H25 #22 0.000 H35 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.03198
Bond Stretching 1.20997
Angle Bending 4.92712
Out-of-Plane Bending -1.17920
Stretch-Bend 0.53615
Bond Torsion
Rotatable Bonds 15.69555
Ring Bonds 4.16124
Total Torsion 19.85679
Nonbonded
vdW Repulsion 30.91459
vdW Attraction -19.33633
Net vdW 11.57826
Electrostatic 27.10289
RMS gradient = 2.14E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C6 #13 7 3 0 1.222 1.222 0.000 0.000 12.950
O2 #2 N3 #6 6 9 0 1.401 1.395 0.006 0.012 4.491
O2 #2 H2 #14 6 21 0 0.975 0.972 0.003 0.006 7.794
O3 #3 N2 #5 6 9 0 1.400 1.395 0.005 0.008 4.491
O3 #3 H3 #15 6 21 0 0.976 0.972 0.004 0.008 7.794
N1 #4 C2 #9 40 3 0 1.388 1.370 0.018 0.143 6.110
N1 #4 C3 #10 40 22 0 1.454 1.459 -0.005 0.007 4.188
N1 #4 C4 #11 40 22 0 1.467 1.459 0.008 0.018 4.188
N2 #5 C1 #8 9 3 0 1.305 1.290 0.015 0.150 10.077
N3 #6 C2 #9 9 3 0 1.303 1.290 0.013 0.117 10.077
N4 #7 C6 #13 10 3 0 1.362 1.369 -0.007 0.018 5.829
N4 #7 H14 #16 10 28 0 1.010 1.015 -0.005 0.014 6.663
N4 #7 H24 #17 10 28 0 1.017 1.015 0.002 0.002 6.663
C1 #8 C2 #9 3 3 1 1.533 1.489 0.044 0.564 4.418
C1 #8 C5 #12 3 1 0 1.505 1.492 0.013 0.049 4.190
C3 #10 C4 #11 22 22 0 1.513 1.499 0.014 0.054 3.969
C3 #10 H13 #18 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3 #10 H23 #19 22 5 0 1.081 1.082 -0.001 0.001 5.191
C4 #11 C6 #13 22 3 0 1.476 1.465 0.011 0.038 4.593
C4 #11 H4 #20 22 5 0 1.083 1.082 0.001 0.001 5.191
C5 #12 H15 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H25 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H35 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2100
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N3 O2 #2 H2 9 6 21 0 102.557 101.592 0.965 0.023 1.115
N2 O3 #3 H3 9 6 21 0 103.017 101.592 1.425 0.049 1.115
C2 N1 #4 C3 3 40 22 0 120.692 114.420 6.272 0.884 1.072
C2 N1 #4 C4 3 40 22 0 117.807 114.420 3.387 0.263 1.072
C3 N1 #4 C4 22 40 22 3 62.395 57.777 4.618 0.092 0.204
O3 N2 #5 C1 6 9 3 0 111.057 106.872 4.185 0.589 1.579
O2 N3 #6 C2 6 9 3 0 111.636 106.872 4.764 0.759 1.579
C6 N4 #7 H14 3 10 28 0 118.509 120.277 -1.768 0.040 0.575
C6 N4 #7 H24 3 10 28 0 120.486 120.277 0.209 0.001 0.575
H14 N4 #7 H24 28 10 28 0 119.282 115.630 3.652 0.124 0.435
N2 C1 #8 C2 9 3 3 1 117.561 115.704 1.857 0.078 1.050
N2 C1 #8 C5 9 3 1 0 125.697 119.788 5.909 0.718 0.978
C2 C1 #8 C5 3 3 1 1 116.737 114.612 2.125 0.118 1.214
N1 C2 #9 N3 40 3 9 0 129.245 128.078 1.167 0.025 0.844
N1 C2 #9 C1 40 3 3 1 116.534 117.124 -0.590 0.008 1.003
N3 C2 #9 C1 9 3 3 1 114.161 115.704 -1.543 0.055 1.050
N1 C3 #10 C4 40 22 22 3 59.212 61.163 -1.951 0.015 0.178
N1 C3 #10 H13 40 22 5 0 115.991 112.855 3.136 0.138 0.653
N1 C3 #10 H23 40 22 5 0 113.269 112.855 0.414 0.002 0.653
C4 C3 #10 H13 22 22 5 0 118.571 117.875 0.696 0.006 0.583
C4 C3 #10 H23 22 22 5 0 118.940 117.875 1.065 0.014 0.583
H13 C3 #10 H23 5 22 5 0 117.285 114.938 2.347 0.029 0.242
N1 C4 #11 C3 40 22 22 3 58.393 61.163 -2.770 0.031 0.178
N1 C4 #11 C6 40 22 3 0 115.559 114.288 1.271 0.036 1.033
N1 C4 #11 H4 40 22 5 0 116.924 112.855 4.069 0.230 0.653
C3 C4 #11 C6 22 22 3 0 121.234 119.252 1.982 0.073 0.861
C3 C4 #11 H4 22 22 5 0 116.509 117.875 -1.366 0.024 0.583
C6 C4 #11 H4 3 22 5 0 115.814 116.738 -0.924 0.011 0.559
C1 C5 #12 H15 3 1 5 0 110.610 108.385 2.225 0.069 0.650
C1 C5 #12 H25 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C1 C5 #12 H35 3 1 5 0 110.690 108.385 2.305 0.074 0.650
H15 C5 #12 H25 5 1 5 0 109.215 108.836 0.379 0.002 0.516
H15 C5 #12 H35 5 1 5 0 107.730 108.836 -1.106 0.014 0.516
H25 C5 #12 H35 5 1 5 0 109.412 108.836 0.576 0.004 0.516
O1 C6 #13 N4 7 3 10 0 123.405 127.152 -3.747 0.286 0.907
O1 C6 #13 C4 7 3 22 0 121.744 121.851 -0.107 0.000 1.093
N4 C6 #13 C4 10 3 22 0 114.839 113.651 1.188 0.033 1.076
TOTAL ANGLE STRAIN ENERGY = 4.9271
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N3 O2 #2 H2 9 6 21 0 102.557 0.965 0.006 0.004 0.300
H2 O2 #2 N3 21 6 9 0 102.557 0.965 0.003 0.001 0.100
N2 O3 #3 H3 9 6 21 0 103.017 1.425 0.005 0.005 0.300
H3 O3 #3 N2 21 6 9 0 103.017 1.425 0.004 0.001 0.100
C2 N1 #4 C3 3 40 22 0 120.692 6.272 0.018 0.087 0.300
C3 N1 #4 C2 22 40 3 0 120.692 6.272 -0.005 -0.023 0.300
C2 N1 #4 C4 3 40 22 0 117.807 3.387 0.018 0.047 0.300
C4 N1 #4 C2 22 40 3 0 117.807 3.387 0.008 0.020 0.300
C3 N1 #4 C4 22 40 22 5 62.395 4.618 -0.005 -0.017 0.300
C4 N1 #4 C3 22 40 22 5 62.395 4.618 0.008 0.027 0.300
O3 N2 #5 C1 6 9 3 0 111.057 4.185 0.005 0.016 0.300
C1 N2 #5 O3 3 9 6 0 111.057 4.185 0.015 0.046 0.300
O2 N3 #6 C2 6 9 3 0 111.636 4.764 0.006 0.022 0.300
C2 N3 #6 O2 3 9 6 0 111.636 4.764 0.013 0.046 0.300
C6 N4 #7 H14 3 10 28 0 118.509 -1.768 -0.007 0.004 0.137
H14 N4 #7 C6 28 10 3 0 118.509 -1.768 -0.005 0.002 0.066
C6 N4 #7 H24 3 10 28 0 120.486 0.209 -0.007 0.000 0.137
H24 N4 #7 C6 28 10 3 0 120.486 0.209 0.002 0.000 0.066
H14 N4 #7 H24 28 10 28 0 119.282 3.652 -0.005 -0.004 0.081
H24 N4 #7 H14 28 10 28 0 119.282 3.652 0.002 0.001 0.081
N2 C1 #8 C2 9 3 3 1 117.561 1.857 0.015 0.020 0.300
C2 C1 #8 N2 3 3 9 1 117.561 1.857 0.044 0.062 0.300
N2 C1 #8 C5 9 3 1 0 125.697 5.909 0.015 0.065 0.300
C5 C1 #8 N2 1 3 9 0 125.697 5.909 0.013 0.057 0.300
C2 C1 #8 C5 3 3 1 2 116.737 2.125 0.044 0.034 0.145
C5 C1 #8 C2 1 3 3 2 116.737 2.125 0.013 0.021 0.303
N1 C2 #9 N3 40 3 9 0 129.245 1.167 0.018 0.014 0.260
N3 C2 #9 N1 9 3 40 0 129.245 1.167 0.013 0.026 0.680
N1 C2 #9 C1 40 3 3 1 116.534 -0.590 0.018 -0.008 0.300
C1 C2 #9 N1 3 3 40 1 116.534 -0.590 0.044 -0.020 0.300
N3 C2 #9 C1 9 3 3 1 114.161 -1.543 0.013 -0.015 0.300
C1 C2 #9 N3 3 3 9 1 114.161 -1.543 0.044 -0.051 0.300
N1 C3 #10 C4 40 22 22 5 59.212 -1.951 -0.005 0.007 0.300
C4 C3 #10 N1 22 22 40 5 59.212 -1.951 0.014 -0.021 0.300
N1 C3 #10 H13 40 22 5 0 115.991 3.136 -0.005 -0.012 0.300
H13 C3 #10 N1 5 22 40 0 115.991 3.136 -0.002 -0.001 0.100
N1 C3 #10 H23 40 22 5 0 113.269 0.414 -0.005 -0.002 0.300
H23 C3 #10 N1 5 22 40 0 113.269 0.414 -0.001 0.000 0.100
C4 C3 #10 H13 22 22 5 0 118.571 0.696 0.014 0.003 0.108
H13 C3 #10 C4 5 22 22 0 118.571 0.696 -0.002 0.000 0.181
C4 C3 #10 H23 22 22 5 0 118.940 1.065 0.014 0.004 0.108
H23 C3 #10 C4 5 22 22 0 118.940 1.065 -0.001 -0.001 0.181
H13 C3 #10 H23 5 22 5 0 117.285 2.347 -0.002 -0.002 0.254
H23 C3 #10 H13 5 22 5 0 117.285 2.347 -0.001 -0.002 0.254
N1 C4 #11 C3 40 22 22 5 58.393 -2.770 0.008 -0.016 0.300
C3 C4 #11 N1 22 22 40 5 58.393 -2.770 0.014 -0.029 0.300
N1 C4 #11 C6 40 22 3 0 115.559 1.271 0.008 0.007 0.300
C6 C4 #11 N1 3 22 40 0 115.559 1.271 0.011 0.010 0.300
N1 C4 #11 H4 40 22 5 0 116.924 4.069 0.008 0.024 0.300
H4 C4 #11 N1 5 22 40 0 116.924 4.069 0.001 0.001 0.100
C3 C4 #11 C6 22 22 3 0 121.234 1.982 0.014 0.021 0.300
C6 C4 #11 C3 3 22 22 0 121.234 1.982 0.011 0.016 0.300
C3 C4 #11 H4 22 22 5 0 116.509 -1.366 0.014 -0.005 0.108
H4 C4 #11 C3 5 22 22 0 116.509 -1.366 0.001 -0.001 0.181
C6 C4 #11 H4 3 22 5 0 115.814 -0.924 0.011 -0.008 0.300
H4 C4 #11 C6 5 22 3 0 115.814 -0.924 0.001 0.000 0.100
C1 C5 #12 H15 3 1 5 0 110.610 2.225 0.013 0.011 0.157
H15 C5 #12 C1 5 1 3 0 110.610 2.225 0.000 0.000 0.115
C1 C5 #12 H25 3 1 5 0 109.154 0.769 0.013 0.004 0.157
H25 C5 #12 C1 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C1 C5 #12 H35 3 1 5 0 110.690 2.305 0.013 0.012 0.157
H35 C5 #12 C1 5 1 3 0 110.690 2.305 0.000 0.000 0.115
H15 C5 #12 H25 5 1 5 0 109.215 0.379 0.000 0.000 0.115
H25 C5 #12 H15 5 1 5 0 109.215 0.379 0.000 0.000 0.115
H15 C5 #12 H35 5 1 5 0 107.730 -1.106 0.000 0.000 0.115
H35 C5 #12 H15 5 1 5 0 107.730 -1.106 0.000 0.000 0.115
H25 C5 #12 H35 5 1 5 0 109.412 0.576 0.000 0.000 0.115
H35 C5 #12 H25 5 1 5 0 109.412 0.576 0.000 0.000 0.115
O1 C6 #13 N4 7 3 10 0 123.405 -3.747 0.000 0.000 0.771
N4 C6 #13 O1 10 3 7 0 123.405 -3.747 -0.007 0.022 0.353
O1 C6 #13 C4 7 3 22 0 121.744 -0.107 0.000 0.000 0.300
C4 C6 #13 O1 22 3 7 0 121.744 -0.107 0.011 -0.001 0.300
N4 C6 #13 C4 10 3 22 0 114.839 1.188 -0.007 -0.006 0.300
C4 C6 #13 N4 22 3 10 0 114.839 1.188 0.011 0.010 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5361
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C3 C4 #11 3 40 22 22 -57.655 -0.364 -0.005
C2 N1 C4 C3 #10 3 40 22 22 55.220 -0.334 -0.005
C3 N1 C4 C2 #9 22 40 22 3 -55.067 -0.332 -0.005
C6 N4 H14 H24 #17 3 10 28 28 12.936 -0.070 -0.019
C6 N4 H24 H14 #16 3 10 28 28 -13.196 -0.073 -0.019
H14 N4 H24 C6 #13 28 10 28 3 13.034 -0.071 -0.019
N2 C1 C2 C5 #12 9 3 3 1 -0.664 0.001 0.130
N2 C1 C5 C2 #9 9 3 1 3 0.725 0.001 0.130
C2 C1 C5 N2 #5 3 3 1 9 -0.659 0.001 0.130
N1 C2 N3 C1 #8 40 3 9 3 -2.685 0.021 0.130
N1 C2 C1 N3 #6 40 3 3 9 2.324 0.015 0.130
N3 C2 C1 N1 #4 9 3 3 40 -2.279 0.015 0.130
O1 C6 N4 C4 #11 7 3 10 22 -1.119 0.004 0.130
O1 C6 C4 N4 #7 7 3 22 10 1.098 0.003 0.130
N4 C6 C4 O1 #1 10 3 22 7 -1.029 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1792
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C6 #13 N4 #7 H14 7 3 10 28 0 -7.866 1.086 1.435 4.975 -0.454
O1 C6 #13 N4 #7 H24 7 3 10 28 0 -172.809 0.068 1.435 4.975 -0.454
O1 C6 #13 C4 #11 N1 7 3 22 40 0 125.577 0.656 0.000 0.400 0.400
O1 C6 #13 C4 #11 C3 7 3 22 22 0 58.493 0.291 0.000 0.400 0.400
O1 C6 #13 C4 #11 H4 7 3 22 5 0 -92.340 0.624 0.000 0.400 0.400
O2 N3 #6 C2 #9 N1 6 9 3 40 0 0.315 0.000 0.000 16.000 0.000
O2 N3 #6 C2 #9 C1 6 9 3 3 0 -176.741 0.052 0.000 16.000 0.000
O3 N2 #5 C1 #8 C2 6 9 3 3 0 -179.000 0.005 0.000 16.000 0.000
O3 N2 #5 C1 #8 C5 6 9 3 1 0 0.183 0.000 0.000 16.000 0.000
N1 C2 #9 C1 #8 N2 40 3 3 9 1 -41.555 0.264 0.000 0.600 0.000
N1 C2 #9 C1 #8 C5 40 3 3 1 1 139.188 0.256 0.000 0.600 0.000
N1 C3 #10 C4 #11 C6 40 22 22 3 0 102.667 0.191 0.000 0.000 0.236
N1 C3 #10 C4 #11 H4 40 22 22 5 0 -106.691 0.208 0.000 0.000 0.236
N1 C4 #11 C3 #10 H13 40 22 22 5 0 104.855 0.201 0.000 0.000 0.236
N1 C4 #11 C3 #10 H23 40 22 22 5 0 -101.305 0.184 0.000 0.000 0.236
N1 C4 #11 C6 #13 N4 40 22 3 10 0 -55.633 0.000 0.000 0.000 0.000
N2 C1 #8 C2 #9 N3 9 3 3 9 1 135.897 0.291 0.000 0.600 0.000
N2 C1 #8 C5 #12 H15 9 3 1 5 0 158.581 0.138 0.000 0.400 0.300
N2 C1 #8 C5 #12 H25 9 3 1 5 0 -81.231 0.474 0.000 0.400 0.300
N2 C1 #8 C5 #12 H35 9 3 1 5 0 39.252 0.240 0.000 0.400 0.300
N3 C2 #9 N1 #4 C3 9 3 40 22 0 54.877 2.609 0.000 3.900 0.000
N3 C2 #9 N1 #4 C4 9 3 40 22 0 127.650 2.445 0.000 3.900 0.000
N3 C2 #9 C1 #8 C5 9 3 3 1 1 -43.360 0.283 0.000 0.600 0.000
N4 C6 #13 C4 #11 C3 10 3 22 22 0 -122.717 0.000 0.000 0.000 0.000
N4 C6 #13 C4 #11 H4 10 3 22 5 0 86.450 0.000 0.000 0.000 0.000
C1 N2 #5 O3 #3 H3 3 9 6 21 0 173.078 0.052 0.000 3.600 0.000
C1 C2 #9 N1 #4 C3 3 3 40 22 2 -128.125 2.228 0.000 3.600 0.000
C1 C2 #9 N1 #4 C4 3 3 40 22 2 -55.351 2.436 0.000 3.600 0.000
C2 N1 #4 C3 #10 C4 3 40 22 22 0 107.566 0.267 0.000 0.000 0.297
C2 N1 #4 C3 #10 H13 3 40 22 5 0 -1.634 0.296 0.000 0.000 0.297
C2 N1 #4 C3 #10 H23 3 40 22 5 0 -141.523 0.212 0.000 0.000 0.297
C2 N1 #4 C4 #11 C3 3 40 22 22 0 -112.050 0.284 0.000 0.000 0.297
C2 N1 #4 C4 #11 C6 3 40 22 3 0 135.580 0.250 0.000 0.000 0.297
C2 N1 #4 C4 #11 H4 3 40 22 5 0 -6.071 0.290 0.000 0.000 0.297
C2 N3 #6 O2 #2 H2 3 9 6 21 0 173.623 0.044 0.000 3.600 0.000
C2 C1 #8 C5 #12 H15 3 3 1 5 2 -22.231 0.311 0.000 0.000 0.446
C2 C1 #8 C5 #12 H25 3 3 1 5 2 97.958 0.313 0.000 0.000 0.446
C2 C1 #8 C5 #12 H35 3 3 1 5 2 -141.559 0.318 0.000 0.000 0.446
C3 N1 #4 C4 #11 C6 22 40 22 3 0 -112.370 0.285 0.000 0.000 0.297
C3 N1 #4 C4 #11 H4 22 40 22 5 0 105.978 0.259 0.000 0.000 0.297
C4 N1 #4 C3 #10 H13 22 40 22 5 0 -109.200 0.274 0.000 0.000 0.297
C4 N1 #4 C3 #10 H23 22 40 22 5 0 110.911 0.280 0.000 0.000 0.297
C4 C6 #13 N4 #7 H14 22 3 10 28 0 173.366 0.080 0.000 6.000 0.000
C4 C6 #13 N4 #7 H24 22 3 10 28 0 8.423 0.129 0.000 6.000 0.000
C6 C4 #11 C3 #10 H13 3 22 22 5 0 -152.477 0.103 0.000 0.000 0.236
C6 C4 #11 C3 #10 H23 3 22 22 5 0 1.363 0.236 0.000 0.000 0.236
H13 C3 #10 C4 #11 H4 5 22 22 5 0 -1.835 0.235 0.000 0.000 0.236
H23 C3 #10 C4 #11 H4 5 22 22 5 0 152.005 0.106 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 19.8568
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.377 11.578 30.915 -19.336 27.103 15.696
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #4 O1 #1 3.464 -0.052 0.169 -0.221 15.673 3.717 0.070
N1 #4 O2 #2 2.707 1.732 2.886 -1.154 11.810 3.742 0.071
N1 #4 O3 #3 4.234 -0.049 0.014 -0.063 10.136 3.742 0.071
N2 #5 N1 #4 2.886 1.092 2.008 -0.915 16.883 3.841 0.072
N3 #6 N2 #5 3.443 -0.031 0.239 -0.269 18.765 3.789 0.072
N4 #7 O3 #3 3.981 -0.063 0.032 -0.095 22.211 3.742 0.071
N4 #7 N1 #4 2.936 1.033 1.926 -0.893 25.889 3.890 0.072
N4 #7 N2 #5 3.133 0.300 0.840 -0.540 42.816 3.841 0.072
C1 #8 O2 #2 3.644 -0.062 0.114 -0.176 -8.839 3.799 0.067
C1 #8 N4 #7 3.784 -0.065 0.115 -0.181 -26.951 3.938 0.070
C2 #9 O3 #3 3.666 -0.064 0.106 -0.169 -11.293 3.799 0.067
C2 #9 N4 #7 3.846 -0.068 0.094 -0.163 -34.093 3.938 0.070
C3 #10 O1 #1 3.127 0.200 0.647 -0.447 1.385 3.776 0.066
C3 #10 O2 #2 2.919 0.753 1.494 -0.741 1.169 3.799 0.067
C3 #10 N2 #5 4.223 -0.057 0.024 -0.081 1.236 3.892 0.069
C3 #10 N3 #6 3.140 0.353 0.909 -0.556 1.242 3.892 0.069
C3 #10 N4 #7 3.599 -0.036 0.215 -0.251 1.692 3.938 0.070
C3 #10 C1 #8 3.673 -0.042 0.188 -0.230 -0.807 3.984 0.068
C4 #11 O2 #2 3.890 -0.065 0.050 -0.115 -1.960 3.799 0.067
C4 #11 N2 #5 3.298 0.118 0.523 -0.405 -3.511 3.892 0.069
C4 #11 N3 #6 3.563 -0.037 0.209 -0.246 -2.440 3.892 0.069
C4 #11 C1 #8 3.024 0.899 1.708 -0.809 2.175 3.984 0.068
C5 #12 O2 #2 4.262 -0.047 0.014 -0.061 -1.583 3.771 0.068
C5 #12 O3 #3 2.687 1.972 3.185 -1.213 -1.871 3.771 0.068
C5 #12 N1 #4 3.726 -0.062 0.130 -0.193 -1.561 3.914 0.070
C5 #12 N3 #6 2.902 1.070 1.959 -0.889 -2.640 3.867 0.069
C5 #12 C4 #11 4.051 -0.066 0.051 -0.117 0.341 3.961 0.068
C6 #13 N2 #5 3.741 -0.065 0.114 -0.179 -28.311 3.892 0.069
C6 #13 C1 #8 3.952 -0.068 0.075 -0.143 20.334 3.984 0.068
C6 #13 C2 #9 3.631 -0.032 0.216 -0.248 21.312 3.984 0.068
H2 #14 C2 #9 3.008 -0.016 0.104 -0.120 16.290 3.299 0.033
H3 #15 C1 #8 3.008 -0.016 0.104 -0.120 12.674 3.299 0.033
H14 #16 O1 #1 2.524 -0.018 0.012 -0.031 -20.406 2.443 0.019
H14 #16 C4 #11 3.319 -0.033 0.030 -0.063 1.887 3.299 0.033
H24 #17 N1 #4 2.671 -0.017 0.012 -0.029 -17.522 2.602 0.017
H24 #17 N2 #5 2.199 0.020 0.115 -0.095 -28.030 2.561 0.018
H24 #17 C1 #8 3.019 -0.017 0.099 -0.117 15.574 3.299 0.033
H24 #17 C2 #9 3.285 -0.033 0.035 -0.067 18.422 3.299 0.033
H24 #17 C4 #11 2.546 0.344 0.695 -0.351 2.449 3.299 0.033
H13 #18 O2 #2 2.615 0.278 0.614 -0.336 -4.200 3.325 0.035
H13 #18 N3 #6 2.947 0.058 0.245 -0.187 -5.683 3.489 0.031
H13 #18 C1 #8 3.894 -0.024 0.011 -0.035 3.275 3.633 0.027
H13 #18 C2 #9 2.646 0.619 1.045 -0.427 4.619 3.633 0.027
H13 #18 C6 #13 3.525 -0.027 0.040 -0.067 4.388 3.633 0.027
H23 #19 O1 #1 3.045 -0.025 0.092 -0.117 -6.115 3.280 0.036
H23 #19 O2 #2 3.385 -0.035 0.028 -0.063 -3.258 3.325 0.035
H23 #19 N4 #7 3.836 -0.025 0.011 -0.037 -6.837 3.563 0.030
H23 #19 C2 #9 3.313 -0.013 0.087 -0.100 3.703 3.633 0.027
H23 #19 C6 #13 2.819 0.266 0.550 -0.284 5.469 3.633 0.027
H4 #20 O1 #1 2.971 -0.013 0.125 -0.138 -4.700 3.280 0.036
H4 #20 N2 #5 3.290 -0.026 0.065 -0.091 -5.100 3.489 0.031
H4 #20 N3 #6 3.672 -0.028 0.016 -0.045 -4.577 3.489 0.031
H4 #20 N4 #7 2.946 0.094 0.298 -0.204 -6.650 3.563 0.030
H4 #20 C1 #8 2.835 0.244 0.518 -0.274 4.477 3.633 0.027
H4 #20 C2 #9 2.621 0.693 1.147 -0.454 4.663 3.633 0.027
H4 #20 C5 #12 3.507 -0.027 0.039 -0.066 0.569 3.599 0.028
H4 #20 H13 #18 2.514 0.038 0.166 -0.128 0.972 2.970 0.022
H4 #20 H23 #19 3.131 -0.020 0.011 -0.031 0.783 2.970 0.022
H15 #21 N1 #4 3.763 -0.027 0.015 -0.042 0.000 3.563 0.030
H15 #21 N2 #5 3.349 -0.029 0.052 -0.081 0.000 3.489 0.031
H15 #21 N3 #6 2.701 0.312 0.639 -0.327 0.000 3.489 0.031
H15 #21 C2 #9 2.642 0.629 1.059 -0.430 0.000 3.633 0.027
H25 #22 O3 #3 2.963 -0.002 0.148 -0.150 0.000 3.325 0.035
H25 #22 N2 #5 2.957 0.053 0.236 -0.183 0.000 3.489 0.031
H25 #22 N3 #6 3.127 -0.005 0.122 -0.127 0.000 3.489 0.031
H25 #22 C2 #9 3.139 0.024 0.166 -0.142 0.000 3.633 0.027
H35 #23 O3 #3 2.459 0.659 1.156 -0.498 0.000 3.325 0.035
H35 #23 N2 #5 2.743 0.246 0.543 -0.297 0.000 3.489 0.031
H35 #23 C2 #9 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUDNEU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 O1 #2 6 O2 #3 6 C1 #4 1
C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1
C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1
C10 #13 1 H1 #14 21 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5
H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5
H52 #25 5 H61 #26 5 H62 #27 5 H71 #28 5
H72 #29 5 H81 #30 5 H82 #31 5 H91 #32 5
H101 #33 5 H102 #34 5 H103 #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI O1 #2 OR O2 #3 OR C1 #4 CR
C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR
C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR
C10 #13 CR H1 #14 HOR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC
H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC
H52 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC
H72 #29 HC H81 #30 HC H82 #31 HC H91 #32 HC
H101 #33 HC H102 #34 HC H103 #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.322 O1 #2 -0.560 O2 #3 -0.680 C1 #4 -0.081
C2 #5 -0.081 C3 #6 -0.081 C4 #7 0.200 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.280
C10 #13 0.280 H1 #14 0.400 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000
H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000
H101 #33 0.000 H102 #34 0.000 H103 #35 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 H1 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000
H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000
H101 #33 0.000 H102 #34 0.000 H103 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.57412
Bond Stretching 13.27077
Angle Bending 9.53065
Out-of-Plane Bending 0.00000
Stretch-Bend -11.34504
Bond Torsion
Rotatable Bonds 2.24571
Ring Bonds -1.18767
Total Torsion 1.05804
Nonbonded
vdW Repulsion 46.39028
vdW Attraction -32.31088
Net vdW 14.07940
Electrostatic 19.98030
RMS gradient = 1.55E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 C1 #4 19 1 0 1.875 1.830 0.045 0.378 2.866
SI1 #1 C2 #5 19 1 0 1.878 1.830 0.048 0.432 2.866
SI1 #1 C3 #6 19 1 0 1.875 1.830 0.045 0.382 2.866
SI1 #1 C4 #7 19 1 0 2.097 1.830 0.267 9.287 2.866
O1 #2 C4 #7 6 1 0 1.455 1.418 0.037 0.463 5.047
O1 #2 C10 #13 6 1 0 1.418 1.418 0.000 0.000 5.047
O2 #3 C9 #12 6 1 0 1.431 1.418 0.013 0.057 5.047
O2 #3 H1 #14 6 21 0 0.973 0.972 0.001 0.001 7.794
C1 #4 H11 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #4 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #4 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #5 H21 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H31 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H32 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #6 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #7 C5 #8 1 1 0 1.560 1.508 0.052 0.747 4.258
C4 #7 C9 #12 1 1 0 1.564 1.508 0.056 0.849 4.258
C5 #8 C6 #9 1 1 0 1.532 1.508 0.024 0.169 4.258
C5 #8 H51 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #8 H52 #25 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #9 C7 #10 1 1 0 1.526 1.508 0.018 0.093 4.258
C6 #9 H61 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #9 H62 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #10 C8 #11 1 1 0 1.529 1.508 0.021 0.134 4.258
C7 #10 H71 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H72 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #11 C9 #12 1 1 0 1.537 1.508 0.029 0.237 4.258
C8 #11 H81 #30 1 5 0 1.097 1.093 0.004 0.004 4.766
C8 #11 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H91 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #13 H101 #33 1 5 0 1.090 1.093 -0.003 0.002 4.766
C10 #13 H102 #34 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #13 H103 #35 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 13.2708
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 SI1 #1 C2 1 19 1 0 111.151 113.339 -2.188 0.066 0.616
C1 SI1 #1 C3 1 19 1 0 110.349 113.339 -2.990 0.123 0.616
C1 SI1 #1 C4 1 19 1 0 108.687 113.339 -4.652 0.302 0.616
C2 SI1 #1 C3 1 19 1 0 110.252 113.339 -3.087 0.132 0.616
C2 SI1 #1 C4 1 19 1 0 106.764 113.339 -6.575 0.611 0.616
C3 SI1 #1 C4 1 19 1 0 109.550 113.339 -3.789 0.199 0.616
C4 O1 #2 C10 1 6 1 0 117.723 106.926 10.797 2.829 1.197
C9 O2 #3 H1 1 6 21 0 107.641 106.503 1.138 0.022 0.793
SI1 C1 #4 H11 19 1 5 0 110.261 113.195 -2.934 0.087 0.450
SI1 C1 #4 H12 19 1 5 0 110.833 113.195 -2.362 0.056 0.450
SI1 C1 #4 H13 19 1 5 0 111.604 113.195 -1.591 0.025 0.450
H11 C1 #4 H12 5 1 5 0 107.911 108.836 -0.925 0.010 0.516
H11 C1 #4 H13 5 1 5 0 107.881 108.836 -0.955 0.010 0.516
H12 C1 #4 H13 5 1 5 0 108.220 108.836 -0.616 0.004 0.516
SI1 C2 #5 H21 19 1 5 0 110.925 113.195 -2.270 0.052 0.450
SI1 C2 #5 H22 19 1 5 0 110.605 113.195 -2.590 0.067 0.450
SI1 C2 #5 H23 19 1 5 0 110.493 113.195 -2.702 0.073 0.450
H21 C2 #5 H22 5 1 5 0 108.294 108.836 -0.542 0.003 0.516
H21 C2 #5 H23 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H22 C2 #5 H23 5 1 5 0 108.253 108.836 -0.583 0.004 0.516
SI1 C3 #6 H31 19 1 5 0 110.303 113.195 -2.892 0.084 0.450
SI1 C3 #6 H32 19 1 5 0 111.162 113.195 -2.033 0.041 0.450
SI1 C3 #6 H33 19 1 5 0 111.007 113.195 -2.188 0.048 0.450
H31 C3 #6 H32 5 1 5 0 107.986 108.836 -0.850 0.008 0.516
H31 C3 #6 H33 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H32 C3 #6 H33 5 1 5 0 108.400 108.836 -0.436 0.002 0.516
SI1 C4 #7 O1 19 1 6 0 111.818 117.214 -5.396 0.600 0.906
SI1 C4 #7 C5 19 1 1 0 106.989 115.436 -8.447 1.251 0.755
SI1 C4 #7 C9 19 1 1 0 110.788 115.436 -4.648 0.369 0.755
O1 C4 #7 C5 6 1 1 0 104.666 108.133 -3.467 0.268 0.992
O1 C4 #7 C9 6 1 1 0 113.176 108.133 5.043 0.534 0.992
C5 C4 #7 C9 1 1 1 0 109.001 109.608 -0.607 0.007 0.851
C4 C5 #8 C6 1 1 1 0 111.673 109.608 2.065 0.078 0.851
C4 C5 #8 H51 1 1 5 0 111.107 110.549 0.558 0.004 0.636
C4 C5 #8 H52 1 1 5 0 110.188 110.549 -0.361 0.002 0.636
C6 C5 #8 H51 1 1 5 0 108.348 110.549 -2.201 0.069 0.636
C6 C5 #8 H52 1 1 5 0 108.106 110.549 -2.443 0.085 0.636
H51 C5 #8 H52 5 1 5 0 107.265 108.836 -1.571 0.028 0.516
C5 C6 #9 C7 1 1 1 0 111.891 109.608 2.283 0.096 0.851
C5 C6 #9 H61 1 1 5 0 109.419 110.549 -1.130 0.018 0.636
C5 C6 #9 H62 1 1 5 0 109.835 110.549 -0.714 0.007 0.636
C7 C6 #9 H61 1 1 5 0 109.474 110.549 -1.075 0.016 0.636
C7 C6 #9 H62 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
H61 C6 #9 H62 5 1 5 0 106.616 108.836 -2.220 0.057 0.516
C6 C7 #10 C8 1 1 1 0 112.057 109.608 2.449 0.110 0.851
C6 C7 #10 H71 1 1 5 0 109.553 110.549 -0.996 0.014 0.636
C6 C7 #10 H72 1 1 5 0 109.322 110.549 -1.227 0.021 0.636
C8 C7 #10 H71 1 1 5 0 109.509 110.549 -1.040 0.015 0.636
C8 C7 #10 H72 1 1 5 0 109.601 110.549 -0.948 0.013 0.636
H71 C7 #10 H72 5 1 5 0 106.650 108.836 -2.186 0.055 0.516
C7 C8 #11 C9 1 1 1 0 111.954 109.608 2.346 0.101 0.851
C7 C8 #11 H81 1 1 5 0 108.375 110.549 -2.174 0.067 0.636
C7 C8 #11 H82 1 1 5 0 109.266 110.549 -1.283 0.023 0.636
C9 C8 #11 H81 1 1 5 0 109.820 110.549 -0.729 0.007 0.636
C9 C8 #11 H82 1 1 5 0 110.218 110.549 -0.331 0.002 0.636
H81 C8 #11 H82 5 1 5 0 107.067 108.836 -1.769 0.036 0.516
O2 C9 #12 C4 6 1 1 0 110.988 108.133 2.855 0.174 0.992
O2 C9 #12 C8 6 1 1 0 108.185 108.133 0.052 0.000 0.992
O2 C9 #12 H91 6 1 5 0 106.912 108.577 -1.665 0.048 0.781
C4 C9 #12 C8 1 1 1 0 110.854 109.608 1.246 0.029 0.851
C4 C9 #12 H91 1 1 5 0 110.751 110.549 0.202 0.001 0.636
C8 C9 #12 H91 1 1 5 0 109.025 110.549 -1.524 0.033 0.636
O1 C10 #13 H101 6 1 5 0 111.738 108.577 3.161 0.167 0.781
O1 C10 #13 H102 6 1 5 0 107.675 108.577 -0.902 0.014 0.781
O1 C10 #13 H103 6 1 5 0 111.639 108.577 3.062 0.157 0.781
H101 C10 #13 H102 5 1 5 0 107.607 108.836 -1.229 0.017 0.516
H101 C10 #13 H103 5 1 5 0 110.453 108.836 1.617 0.029 0.516
H102 C10 #13 H103 5 1 5 0 107.510 108.836 -1.326 0.020 0.516
TOTAL ANGLE STRAIN ENERGY = 9.5306
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 SI1 #1 C2 1 19 1 0 111.151 -2.188 0.045 -0.074 0.300
C2 SI1 #1 C1 1 19 1 0 111.151 -2.188 0.048 -0.079 0.300
C1 SI1 #1 C3 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300
C3 SI1 #1 C1 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300
C1 SI1 #1 C4 1 19 1 0 108.687 -4.652 0.045 -0.157 0.300
C4 SI1 #1 C1 1 19 1 0 108.687 -4.652 0.267 -0.935 0.300
C2 SI1 #1 C3 1 19 1 0 110.252 -3.087 0.048 -0.112 0.300
C3 SI1 #1 C2 1 19 1 0 110.252 -3.087 0.045 -0.105 0.300
C2 SI1 #1 C4 1 19 1 0 106.764 -6.575 0.048 -0.238 0.300
C4 SI1 #1 C2 1 19 1 0 106.764 -6.575 0.267 -1.322 0.300
C3 SI1 #1 C4 1 19 1 0 109.550 -3.789 0.045 -0.129 0.300
C4 SI1 #1 C3 1 19 1 0 109.550 -3.789 0.267 -0.762 0.300
C4 O1 #2 C10 1 6 1 0 117.723 10.797 0.037 0.310 0.309
C10 O1 #2 C4 1 6 1 0 117.723 10.797 0.000 0.004 0.309
C9 O2 #3 H1 1 6 21 0 107.641 1.138 0.013 0.009 0.256
H1 O2 #3 C9 21 6 1 0 107.641 1.138 0.001 0.000 0.143
SI1 C1 #4 H11 19 1 5 0 110.261 -2.934 0.045 -0.115 0.350
H11 C1 #4 SI1 5 1 19 0 110.261 -2.934 0.001 0.000 0.050
SI1 C1 #4 H12 19 1 5 0 110.833 -2.362 0.045 -0.093 0.350
H12 C1 #4 SI1 5 1 19 0 110.833 -2.362 0.001 0.000 0.050
SI1 C1 #4 H13 19 1 5 0 111.604 -1.591 0.045 -0.063 0.350
H13 C1 #4 SI1 5 1 19 0 111.604 -1.591 0.000 0.000 0.050
H11 C1 #4 H12 5 1 5 0 107.911 -0.925 0.001 0.000 0.115
H12 C1 #4 H11 5 1 5 0 107.911 -0.925 0.001 0.000 0.115
H11 C1 #4 H13 5 1 5 0 107.881 -0.955 0.001 0.000 0.115
H13 C1 #4 H11 5 1 5 0 107.881 -0.955 0.000 0.000 0.115
H12 C1 #4 H13 5 1 5 0 108.220 -0.616 0.001 0.000 0.115
H13 C1 #4 H12 5 1 5 0 108.220 -0.616 0.000 0.000 0.115
SI1 C2 #5 H21 19 1 5 0 110.925 -2.270 0.048 -0.096 0.350
H21 C2 #5 SI1 5 1 19 0 110.925 -2.270 0.001 0.000 0.050
SI1 C2 #5 H22 19 1 5 0 110.605 -2.590 0.048 -0.109 0.350
H22 C2 #5 SI1 5 1 19 0 110.605 -2.590 0.001 0.000 0.050
SI1 C2 #5 H23 19 1 5 0 110.493 -2.702 0.048 -0.114 0.350
H23 C2 #5 SI1 5 1 19 0 110.493 -2.702 0.001 0.000 0.050
H21 C2 #5 H22 5 1 5 0 108.294 -0.542 0.001 0.000 0.115
H22 C2 #5 H21 5 1 5 0 108.294 -0.542 0.001 0.000 0.115
H21 C2 #5 H23 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H23 C2 #5 H21 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H22 C2 #5 H23 5 1 5 0 108.253 -0.583 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 108.253 -0.583 0.001 0.000 0.115
SI1 C3 #6 H31 19 1 5 0 110.303 -2.892 0.045 -0.114 0.350
H31 C3 #6 SI1 5 1 19 0 110.303 -2.892 0.001 0.000 0.050
SI1 C3 #6 H32 19 1 5 0 111.162 -2.033 0.045 -0.080 0.350
H32 C3 #6 SI1 5 1 19 0 111.162 -2.033 0.000 0.000 0.050
SI1 C3 #6 H33 19 1 5 0 111.007 -2.188 0.045 -0.087 0.350
H33 C3 #6 SI1 5 1 19 0 111.007 -2.188 0.001 0.000 0.050
H31 C3 #6 H32 5 1 5 0 107.986 -0.850 0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 107.986 -0.850 0.000 0.000 0.115
H31 C3 #6 H33 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H33 C3 #6 H31 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H32 C3 #6 H33 5 1 5 0 108.400 -0.436 0.000 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.400 -0.436 0.001 0.000 0.115
SI1 C4 #7 O1 19 1 6 0 111.818 -5.396 0.267 -1.808 0.500
O1 C4 #7 SI1 6 1 19 0 111.818 -5.396 0.037 -0.151 0.300
SI1 C4 #7 C5 19 1 1 0 106.989 -8.447 0.267 -2.831 0.500
C5 C4 #7 SI1 1 1 19 0 106.989 -8.447 0.052 -0.331 0.300
SI1 C4 #7 C9 19 1 1 0 110.788 -4.648 0.267 -1.558 0.500
C9 C4 #7 SI1 1 1 19 0 110.788 -4.648 0.056 -0.195 0.300
O1 C4 #7 C5 6 1 1 0 104.666 -3.467 0.037 -0.135 0.417
C5 C4 #7 O1 1 1 6 0 104.666 -3.467 0.052 -0.078 0.173
O1 C4 #7 C9 6 1 1 0 113.176 5.043 0.037 0.196 0.417
C9 C4 #7 O1 1 1 6 0 113.176 5.043 0.056 0.122 0.173
C5 C4 #7 C9 1 1 1 0 109.001 -0.607 0.052 -0.016 0.206
C9 C4 #7 C5 1 1 1 0 109.001 -0.607 0.056 -0.017 0.206
C4 C5 #8 C6 1 1 1 0 111.673 2.065 0.052 0.056 0.206
C6 C5 #8 C4 1 1 1 0 111.673 2.065 0.024 0.026 0.206
C4 C5 #8 H51 1 1 5 0 111.107 0.558 0.052 0.017 0.227
H51 C5 #8 C4 5 1 1 0 111.107 0.558 0.003 0.000 0.070
C4 C5 #8 H52 1 1 5 0 110.188 -0.361 0.052 -0.011 0.227
H52 C5 #8 C4 5 1 1 0 110.188 -0.361 0.005 0.000 0.070
C6 C5 #8 H51 1 1 5 0 108.348 -2.201 0.024 -0.030 0.227
H51 C5 #8 C6 5 1 1 0 108.348 -2.201 0.003 -0.001 0.070
C6 C5 #8 H52 1 1 5 0 108.106 -2.443 0.024 -0.034 0.227
H52 C5 #8 C6 5 1 1 0 108.106 -2.443 0.005 -0.002 0.070
H51 C5 #8 H52 5 1 5 0 107.265 -1.571 0.003 -0.002 0.115
H52 C5 #8 H51 5 1 5 0 107.265 -1.571 0.005 -0.002 0.115
C5 C6 #9 C7 1 1 1 0 111.891 2.283 0.024 0.028 0.206
C7 C6 #9 C5 1 1 1 0 111.891 2.283 0.018 0.021 0.206
C5 C6 #9 H61 1 1 5 0 109.419 -1.130 0.024 -0.015 0.227
H61 C6 #9 C5 5 1 1 0 109.419 -1.130 0.003 -0.001 0.070
C5 C6 #9 H62 1 1 5 0 109.835 -0.714 0.024 -0.010 0.227
H62 C6 #9 C5 5 1 1 0 109.835 -0.714 0.004 0.000 0.070
C7 C6 #9 H61 1 1 5 0 109.474 -1.075 0.018 -0.011 0.227
H61 C6 #9 C7 5 1 1 0 109.474 -1.075 0.003 -0.001 0.070
C7 C6 #9 H62 1 1 5 0 109.463 -1.086 0.018 -0.011 0.227
H62 C6 #9 C7 5 1 1 0 109.463 -1.086 0.004 -0.001 0.070
H61 C6 #9 H62 5 1 5 0 106.616 -2.220 0.003 -0.002 0.115
H62 C6 #9 H61 5 1 5 0 106.616 -2.220 0.004 -0.002 0.115
C6 C7 #10 C8 1 1 1 0 112.057 2.449 0.018 0.022 0.206
C8 C7 #10 C6 1 1 1 0 112.057 2.449 0.021 0.027 0.206
C6 C7 #10 H71 1 1 5 0 109.553 -0.996 0.018 -0.010 0.227
H71 C7 #10 C6 5 1 1 0 109.553 -0.996 0.003 -0.001 0.070
C6 C7 #10 H72 1 1 5 0 109.322 -1.227 0.018 -0.012 0.227
H72 C7 #10 C6 5 1 1 0 109.322 -1.227 0.004 -0.001 0.070
C8 C7 #10 H71 1 1 5 0 109.509 -1.040 0.021 -0.013 0.227
H71 C7 #10 C8 5 1 1 0 109.509 -1.040 0.003 -0.001 0.070
C8 C7 #10 H72 1 1 5 0 109.601 -0.948 0.021 -0.012 0.227
H72 C7 #10 C8 5 1 1 0 109.601 -0.948 0.004 -0.001 0.070
H71 C7 #10 H72 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115
H72 C7 #10 H71 5 1 5 0 106.650 -2.186 0.004 -0.002 0.115
C7 C8 #11 C9 1 1 1 0 111.954 2.346 0.021 0.026 0.206
C9 C8 #11 C7 1 1 1 0 111.954 2.346 0.029 0.035 0.206
C7 C8 #11 H81 1 1 5 0 108.375 -2.174 0.021 -0.027 0.227
H81 C8 #11 C7 5 1 1 0 108.375 -2.174 0.004 -0.001 0.070
C7 C8 #11 H82 1 1 5 0 109.266 -1.283 0.021 -0.016 0.227
H82 C8 #11 C7 5 1 1 0 109.266 -1.283 0.003 -0.001 0.070
C9 C8 #11 H81 1 1 5 0 109.820 -0.729 0.029 -0.012 0.227
H81 C8 #11 C9 5 1 1 0 109.820 -0.729 0.004 0.000 0.070
C9 C8 #11 H82 1 1 5 0 110.218 -0.331 0.029 -0.005 0.227
H82 C8 #11 C9 5 1 1 0 110.218 -0.331 0.003 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.067 -1.769 0.004 -0.002 0.115
H82 C8 #11 H81 5 1 5 0 107.067 -1.769 0.003 -0.001 0.115
O2 C9 #12 C4 6 1 1 0 110.988 2.855 0.013 0.038 0.417
C4 C9 #12 O2 1 1 6 0 110.988 2.855 0.056 0.069 0.173
O2 C9 #12 C8 6 1 1 0 108.185 0.052 0.013 0.001 0.417
C8 C9 #12 O2 1 1 6 0 108.185 0.052 0.029 0.001 0.173
O2 C9 #12 H91 6 1 5 0 106.912 -1.665 0.013 -0.023 0.436
H91 C9 #12 O2 5 1 6 0 106.912 -1.665 0.002 0.000 0.013
C4 C9 #12 C8 1 1 1 0 110.854 1.246 0.056 0.036 0.206
C8 C9 #12 C4 1 1 1 0 110.854 1.246 0.029 0.018 0.206
C4 C9 #12 H91 1 1 5 0 110.751 0.202 0.056 0.006 0.227
H91 C9 #12 C4 5 1 1 0 110.751 0.202 0.002 0.000 0.070
C8 C9 #12 H91 1 1 5 0 109.025 -1.524 0.029 -0.025 0.227
H91 C9 #12 C8 5 1 1 0 109.025 -1.524 0.002 -0.001 0.070
O1 C10 #13 H101 6 1 5 0 111.738 3.161 0.000 0.001 0.436
H101 C10 #13 O1 5 1 6 0 111.738 3.161 -0.003 0.000 0.013
O1 C10 #13 H102 6 1 5 0 107.675 -0.902 0.000 0.000 0.436
H102 C10 #13 O1 5 1 6 0 107.675 -0.902 0.001 0.000 0.013
O1 C10 #13 H103 6 1 5 0 111.639 3.062 0.000 0.001 0.436
H103 C10 #13 O1 5 1 6 0 111.639 3.062 -0.001 0.000 0.013
H101 C10 #13 H102 5 1 5 0 107.607 -1.229 -0.003 0.001 0.115
H102 C10 #13 H101 5 1 5 0 107.607 -1.229 0.001 0.000 0.115
H101 C10 #13 H103 5 1 5 0 110.453 1.617 -0.003 -0.001 0.115
H103 C10 #13 H101 5 1 5 0 110.453 1.617 -0.001 0.000 0.115
H102 C10 #13 H103 5 1 5 0 107.510 -1.326 0.001 0.000 0.115
H103 C10 #13 H102 5 1 5 0 107.510 -1.326 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -11.3450
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C4 #7 O1 #2 C10 19 1 6 1 0 -72.243 0.020 0.000 0.000 0.200
SI1 C4 #7 C5 #8 C6 19 1 1 1 0 176.329 0.003 0.000 0.000 0.300
SI1 C4 #7 C5 #8 H51 19 1 1 5 0 55.232 0.005 0.000 0.000 0.300
SI1 C4 #7 C5 #8 H52 19 1 1 5 0 -63.511 0.003 0.000 0.000 0.300
SI1 C4 #7 C9 #12 O2 19 1 1 6 0 -53.835 0.008 0.000 0.000 0.300
SI1 C4 #7 C9 #12 C8 19 1 1 1 0 -174.090 0.007 0.000 0.000 0.300
SI1 C4 #7 C9 #12 H91 19 1 1 5 0 64.754 0.005 0.000 0.000 0.300
O1 C4 #7 SI1 #1 C1 6 1 19 1 0 87.464 0.065 0.000 0.000 0.150
O1 C4 #7 SI1 #1 C2 6 1 19 1 0 -32.516 0.065 0.000 0.000 0.150
O1 C4 #7 SI1 #1 C3 6 1 19 1 0 -151.895 0.068 0.000 0.000 0.150
O1 C4 #7 C5 #8 C6 6 1 1 1 0 -64.876 0.958 -0.688 1.757 0.477
O1 C4 #7 C5 #8 H51 6 1 1 5 0 174.026 0.017 -0.654 1.072 0.279
O1 C4 #7 C5 #8 H52 6 1 1 5 0 55.284 0.215 -0.654 1.072 0.279
O1 C4 #7 C9 #12 O2 6 1 1 6 0 179.655 0.000 0.408 1.397 0.961
O1 C4 #7 C9 #12 C8 6 1 1 1 0 59.401 0.783 -0.688 1.757 0.477
O1 C4 #7 C9 #12 H91 6 1 1 5 0 -61.756 0.351 -0.654 1.072 0.279
O2 C9 #12 C4 #7 C5 6 1 1 1 0 63.634 0.918 -0.688 1.757 0.477
O2 C9 #12 C8 #11 C7 6 1 1 1 0 -65.764 0.987 -0.688 1.757 0.477
O2 C9 #12 C8 #11 H81 6 1 1 5 0 54.671 0.203 -0.654 1.072 0.279
O2 C9 #12 C8 #11 H82 6 1 1 5 0 172.393 0.027 -0.654 1.072 0.279
C1 SI1 #1 C2 #5 H21 1 19 1 5 0 -56.863 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #5 H22 1 19 1 5 0 -177.046 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #5 H23 1 19 1 5 0 63.104 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H31 1 19 1 5 0 -57.926 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H32 1 19 1 5 0 61.828 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H33 1 19 1 5 0 -177.426 0.001 0.000 0.000 0.150
C1 SI1 #1 C4 #7 C5 1 19 1 1 0 -158.489 0.043 0.000 0.000 0.150
C1 SI1 #1 C4 #7 C9 1 19 1 1 0 -39.795 0.038 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H11 1 19 1 5 0 -62.376 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H12 1 19 1 5 0 178.203 0.000 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H13 1 19 1 5 0 57.506 0.001 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H31 1 19 1 5 0 65.238 0.003 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H32 1 19 1 5 0 -175.009 0.003 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H33 1 19 1 5 0 -54.262 0.003 0.000 0.000 0.150
C2 SI1 #1 C4 #7 C5 1 19 1 1 0 81.531 0.043 0.000 0.000 0.150
C2 SI1 #1 C4 #7 C9 1 19 1 1 0 -159.775 0.038 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H11 1 19 1 5 0 60.263 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H12 1 19 1 5 0 -59.159 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H13 1 19 1 5 0 -179.856 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H21 1 19 1 5 0 -179.557 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H22 1 19 1 5 0 60.259 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H23 1 19 1 5 0 -59.591 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #7 C5 1 19 1 1 0 -37.849 0.045 0.000 0.000 0.150
C3 SI1 #1 C4 #7 C9 1 19 1 1 0 80.846 0.040 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H11 1 19 1 5 0 -179.591 0.000 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H12 1 19 1 5 0 60.988 0.000 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H13 1 19 1 5 0 -59.710 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H21 1 19 1 5 0 61.518 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H22 1 19 1 5 0 -58.665 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H23 1 19 1 5 0 -178.515 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H31 1 19 1 5 0 -177.551 0.001 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H32 1 19 1 5 0 -57.798 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H33 1 19 1 5 0 62.948 0.001 0.000 0.000 0.150
C4 O1 #2 C10 #13 H101 1 6 1 5 0 60.645 0.668 0.571 0.319 0.570
C4 O1 #2 C10 #13 H102 1 6 1 5 0 178.605 0.001 0.571 0.319 0.570
C4 O1 #2 C10 #13 H103 1 6 1 5 0 -63.611 0.673 0.571 0.319 0.570
C4 C5 #8 C6 #9 C7 1 1 1 1 0 -55.375 0.547 0.103 0.681 0.332
C4 C5 #8 C6 #9 H61 1 1 1 5 0 -176.883 0.000 0.639 -0.630 0.264
C4 C5 #8 C6 #9 H62 1 1 1 5 0 66.406 -0.074 0.639 -0.630 0.264
C4 C9 #12 O2 #3 H1 1 1 6 21 0 -177.013 0.002 0.000 0.270 0.237
C4 C9 #12 C8 #11 C7 1 1 1 1 0 56.144 0.553 0.103 0.681 0.332
C4 C9 #12 C8 #11 H81 1 1 1 5 0 176.579 0.000 0.639 -0.630 0.264
C4 C9 #12 C8 #11 H82 1 1 1 5 0 -65.698 -0.066 0.639 -0.630 0.264
C5 C4 #7 O1 #2 C10 1 1 6 1 0 172.283 0.041 -0.681 0.755 0.755
C5 C4 #7 C9 #12 C8 1 1 1 1 0 -56.620 0.557 0.103 0.681 0.332
C5 C4 #7 C9 #12 H91 1 1 1 5 0 -177.776 0.000 0.639 -0.630 0.264
C5 C6 #9 C7 #10 C8 1 1 1 1 0 53.410 0.531 0.103 0.681 0.332
C5 C6 #9 C7 #10 H71 1 1 1 5 0 175.165 0.001 0.639 -0.630 0.264
C5 C6 #9 C7 #10 H72 1 1 1 5 0 -68.300 -0.094 0.639 -0.630 0.264
C6 C5 #8 C4 #7 C9 1 1 1 1 0 56.481 0.556 0.103 0.681 0.332
C6 C7 #10 C8 #11 C9 1 1 1 1 0 -54.063 0.536 0.103 0.681 0.332
C6 C7 #10 C8 #11 H81 1 1 1 5 0 -175.336 0.001 0.639 -0.630 0.264
C6 C7 #10 C8 #11 H82 1 1 1 5 0 68.324 -0.094 0.639 -0.630 0.264
C7 C6 #9 C5 #8 H51 1 1 1 5 0 67.313 -0.084 0.639 -0.630 0.264
C7 C6 #9 C5 #8 H52 1 1 1 5 0 -176.749 0.000 0.639 -0.630 0.264
C7 C8 #11 C9 #12 H91 1 1 1 5 0 178.313 0.000 0.639 -0.630 0.264
C8 C7 #10 C6 #9 H61 1 1 1 5 0 174.887 0.001 0.639 -0.630 0.264
C8 C7 #10 C6 #9 H62 1 1 1 5 0 -68.584 -0.097 0.639 -0.630 0.264
C8 C9 #12 O2 #3 H1 1 1 6 21 0 -55.186 0.186 0.000 0.270 0.237
C9 C4 #7 O1 #2 C10 1 1 6 1 0 53.719 -0.031 -0.681 0.755 0.755
C9 C4 #7 C5 #8 H51 1 1 1 5 0 -64.616 -0.054 0.639 -0.630 0.264
C9 C4 #7 C5 #8 H52 1 1 1 5 0 176.641 0.000 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H71 1 1 1 5 0 -175.843 0.001 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H72 1 1 1 5 0 67.488 -0.086 0.639 -0.630 0.264
H1 O2 #3 C9 #12 H91 21 6 1 5 0 62.105 0.223 0.596 -0.276 0.346
H51 C5 #8 C6 #9 H61 5 1 1 5 0 -54.196 -0.679 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H62 5 1 1 5 0 -170.906 -0.015 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H61 5 1 1 5 0 61.743 -0.865 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H62 5 1 1 5 0 -54.968 -0.700 0.284 -1.386 0.314
H61 C6 #9 C7 #10 H71 5 1 1 5 0 -63.358 -0.899 0.284 -1.386 0.314
H61 C6 #9 C7 #10 H72 5 1 1 5 0 53.176 -0.651 0.284 -1.386 0.314
H62 C6 #9 C7 #10 H71 5 1 1 5 0 53.171 -0.651 0.284 -1.386 0.314
H62 C6 #9 C7 #10 H72 5 1 1 5 0 169.705 -0.020 0.284 -1.386 0.314
H71 C7 #10 C8 #11 H81 5 1 1 5 0 62.884 -0.890 0.284 -1.386 0.314
H71 C7 #10 C8 #11 H82 5 1 1 5 0 -53.456 -0.659 0.284 -1.386 0.314
H72 C7 #10 C8 #11 H81 5 1 1 5 0 -53.785 -0.668 0.284 -1.386 0.314
H72 C7 #10 C8 #11 H82 5 1 1 5 0 -170.126 -0.018 0.284 -1.386 0.314
H81 C8 #11 C9 #12 H91 5 1 1 5 0 -61.252 -0.855 0.284 -1.386 0.314
H82 C8 #11 C9 #12 H91 5 1 1 5 0 56.471 -0.740 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 1.0580
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.305 14.079 46.390 -32.311 19.980 2.246
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 SI1 #1 3.239 1.781 3.088 -1.307 -16.581 4.400 0.090
O2 #3 O1 #2 3.763 -0.069 0.037 -0.106 24.871 3.558 0.076
C1 #4 O1 #2 3.905 -0.065 0.043 -0.108 2.838 3.771 0.068
C1 #4 O2 #3 3.594 -0.061 0.125 -0.186 4.989 3.771 0.068
C2 #5 O1 #2 3.327 0.014 0.321 -0.307 3.325 3.771 0.068
C3 #6 O2 #3 3.410 -0.023 0.239 -0.262 5.254 3.771 0.068
C5 #8 O2 #3 2.981 0.492 1.116 -0.624 0.000 3.771 0.068
C5 #8 C1 #4 4.500 -0.045 0.012 -0.056 0.000 3.938 0.068
C5 #8 C2 #5 3.774 -0.063 0.116 -0.179 0.000 3.938 0.068
C5 #8 C3 #6 3.361 0.093 0.473 -0.380 0.000 3.938 0.068
C6 #9 SI1 #1 4.387 -0.105 0.144 -0.249 0.000 4.490 0.107
C6 #9 O1 #2 2.920 0.677 1.390 -0.712 0.000 3.771 0.068
C6 #9 O2 #3 3.547 -0.056 0.147 -0.203 0.000 3.771 0.068
C7 #10 SI1 #1 4.898 -0.086 0.035 -0.121 0.000 4.490 0.107
C7 #10 O1 #2 3.537 -0.054 0.152 -0.206 0.000 3.771 0.068
C7 #10 O2 #3 2.967 0.530 1.174 -0.643 0.000 3.771 0.068
C7 #10 C4 #7 2.990 0.895 1.702 -0.807 0.000 3.938 0.068
C8 #11 SI1 #1 4.433 -0.107 0.126 -0.232 0.000 4.490 0.107
C8 #11 O1 #2 3.016 0.405 0.985 -0.579 0.000 3.771 0.068
C8 #11 C5 #8 2.960 1.024 1.884 -0.860 0.000 3.938 0.068
C9 #12 C1 #4 3.447 0.029 0.352 -0.323 -1.605 3.938 0.068
C9 #12 C2 #5 4.528 -0.043 0.011 -0.054 -1.226 3.938 0.068
C9 #12 C3 #6 3.897 -0.068 0.077 -0.145 -1.422 3.938 0.068
C9 #12 C6 #9 2.972 0.973 1.812 -0.839 0.000 3.938 0.068
C10 #13 SI1 #1 3.500 0.967 2.042 -1.075 6.325 4.490 0.107
C10 #13 O2 #3 4.331 -0.044 0.011 -0.055 -14.433 3.771 0.068
C10 #13 C1 #4 3.772 -0.063 0.117 -0.180 -1.958 3.938 0.068
C10 #13 C2 #5 3.800 -0.065 0.106 -0.171 -1.944 3.938 0.068
C10 #13 C5 #8 3.729 -0.059 0.135 -0.193 0.000 3.938 0.068
C10 #13 C6 #9 4.179 -0.060 0.031 -0.092 0.000 3.938 0.068
C10 #13 C7 #10 4.473 -0.046 0.013 -0.059 0.000 3.938 0.068
C10 #13 C8 #11 3.525 -0.010 0.269 -0.279 0.000 3.938 0.068
C10 #13 C9 #12 2.993 0.881 1.682 -0.801 6.416 3.938 0.068
H1 #14 SI1 #1 4.128 -0.038 0.013 -0.052 10.237 3.725 0.051
H1 #14 C4 #7 3.304 -0.033 0.030 -0.062 5.925 3.276 0.033
H1 #14 C7 #10 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033
H1 #14 C8 #11 2.512 0.381 0.751 -0.370 0.000 3.276 0.033
H11 #15 C2 #5 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H11 #15 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028
H12 #16 O2 #3 3.005 -0.012 0.125 -0.137 0.000 3.325 0.035
H12 #16 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028
H12 #16 C4 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028
H12 #16 C9 #12 3.138 0.015 0.152 -0.137 0.000 3.599 0.028
H13 #17 C2 #5 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H13 #17 C4 #7 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028
H13 #17 C9 #12 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028
H13 #17 C10 #13 3.182 0.004 0.129 -0.125 0.000 3.599 0.028
H21 #18 O1 #2 3.064 -0.022 0.098 -0.120 0.000 3.325 0.035
H21 #18 C1 #4 3.290 -0.014 0.087 -0.101 0.000 3.599 0.028
H21 #18 C4 #7 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H21 #18 C10 #13 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028
H21 #18 H13 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H22 #19 O1 #2 3.419 -0.034 0.025 -0.059 0.000 3.325 0.035
H22 #19 C3 #6 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028
H22 #19 C4 #7 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H22 #19 C5 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H23 #20 C1 #4 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #20 C3 #6 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028
H31 #21 C1 #4 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H31 #21 C2 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H31 #21 H11 #15 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022
H32 #22 O2 #3 2.766 0.097 0.330 -0.233 0.000 3.325 0.035
H32 #22 C1 #4 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028
H32 #22 C4 #7 3.410 -0.024 0.056 -0.080 0.000 3.599 0.028
H32 #22 C5 #8 3.508 -0.028 0.039 -0.066 0.000 3.599 0.028
H32 #22 C9 #12 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028
H32 #22 H12 #16 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022
H33 #23 C2 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H33 #23 C4 #7 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028
H33 #23 C5 #8 3.082 0.034 0.188 -0.154 0.000 3.599 0.028
H33 #23 H22 #19 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022
H51 #24 SI1 #1 3.053 0.983 1.584 -0.601 0.000 4.290 0.033
H51 #24 O1 #2 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035
H51 #24 O2 #3 2.703 0.156 0.427 -0.271 0.000 3.325 0.035
H51 #24 C3 #6 2.823 0.230 0.502 -0.271 0.000 3.599 0.028
H51 #24 C7 #10 2.817 0.239 0.514 -0.275 0.000 3.599 0.028
H51 #24 C8 #11 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H51 #24 C9 #12 2.830 0.222 0.489 -0.267 0.000 3.599 0.028
H51 #24 H32 #22 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022
H51 #24 H33 #23 2.458 0.067 0.214 -0.148 0.000 2.970 0.022
H52 #25 SI1 #1 3.122 0.757 1.277 -0.521 0.000 4.290 0.033
H52 #25 O1 #2 2.591 0.320 0.676 -0.356 0.000 3.325 0.035
H52 #25 C2 #5 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H52 #25 C3 #6 3.536 -0.028 0.035 -0.063 0.000 3.599 0.028
H52 #25 C7 #10 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H52 #25 C9 #12 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028
H52 #25 H22 #19 2.786 -0.017 0.048 -0.066 0.000 2.970 0.022
H52 #25 H33 #23 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022
H61 #26 C4 #7 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028
H61 #26 C8 #11 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H61 #26 H51 #24 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H61 #26 H52 #25 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H62 #27 O1 #2 2.630 0.254 0.577 -0.323 0.000 3.325 0.035
H62 #27 C4 #7 2.850 0.198 0.454 -0.255 0.000 3.599 0.028
H62 #27 C8 #11 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H62 #27 C9 #12 3.416 -0.025 0.054 -0.079 0.000 3.599 0.028
H62 #27 C10 #13 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H62 #27 H51 #24 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H62 #27 H52 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H71 #28 C5 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H71 #28 C9 #12 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H71 #28 H61 #26 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H71 #28 H62 #27 2.440 0.078 0.232 -0.155 0.000 2.970 0.022
H72 #29 O2 #3 2.704 0.156 0.426 -0.270 0.000 3.325 0.035
H72 #29 C4 #7 3.439 -0.026 0.050 -0.076 0.000 3.599 0.028
H72 #29 C5 #8 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H72 #29 C9 #12 2.843 0.206 0.466 -0.259 0.000 3.599 0.028
H72 #29 H1 #14 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021
H72 #29 H51 #24 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022
H72 #29 H61 #26 2.437 0.080 0.236 -0.156 0.000 2.970 0.022
H72 #29 H62 #27 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H81 #30 O2 #3 2.615 0.279 0.614 -0.336 0.000 3.325 0.035
H81 #30 C4 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028
H81 #30 C6 #9 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H81 #30 H1 #14 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H81 #30 H71 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H81 #30 H72 #29 2.431 0.084 0.242 -0.158 0.000 2.970 0.022
H82 #31 O1 #2 2.739 0.120 0.369 -0.249 0.000 3.325 0.035
H82 #31 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H82 #31 C4 #7 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H82 #31 C5 #8 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028
H82 #31 C6 #9 2.839 0.211 0.472 -0.262 0.000 3.599 0.028
H82 #31 C10 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028
H82 #31 H62 #27 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022
H82 #31 H71 #28 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H82 #31 H72 #29 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H91 #32 SI1 #1 3.232 0.489 0.907 -0.417 0.000 4.290 0.033
H91 #32 O1 #2 2.813 0.063 0.272 -0.209 0.000 3.325 0.035
H91 #32 C1 #4 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H91 #32 C5 #8 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028
H91 #32 C7 #10 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H91 #32 C10 #13 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H91 #32 H1 #14 2.286 0.081 0.236 -0.155 0.000 2.792 0.021
H91 #32 H12 #16 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H91 #32 H13 #17 2.998 -0.021 0.019 -0.041 0.000 2.970 0.022
H91 #32 H81 #30 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H91 #32 H82 #31 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H101 #33 SI1 #1 3.080 0.887 1.455 -0.567 0.000 4.290 0.033
H101 #33 C1 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028
H101 #33 C2 #5 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H101 #33 C4 #7 2.766 0.312 0.621 -0.309 0.000 3.599 0.028
H101 #33 C9 #12 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028
H101 #33 H13 #17 2.290 0.230 0.462 -0.233 0.000 2.970 0.022
H101 #33 H21 #18 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H101 #33 H91 #32 2.929 -0.021 0.026 -0.047 0.000 2.970 0.022
H102 #34 SI1 #1 4.397 -0.032 0.024 -0.057 0.000 4.290 0.033
H102 #34 C4 #7 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H103 #35 SI1 #1 4.042 -0.028 0.071 -0.098 0.000 4.290 0.033
H103 #35 C4 #7 2.787 0.280 0.575 -0.295 0.000 3.599 0.028
H103 #35 C8 #11 3.020 0.063 0.238 -0.176 0.000 3.599 0.028
H103 #35 C9 #12 2.711 0.414 0.766 -0.352 0.000 3.599 0.028
H103 #35 H82 #31 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H103 #35 H91 #32 2.232 0.326 0.600 -0.274 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUDPAS
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 3
N9 #9 9 O10 #10 35 N11 #11 45 O12 #12 32
O13 #13 32 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 29
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 C=N
N9 #9 N=C O10 #10 OM2 N11 #11 NO2 O12 #12 O2N
O13 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HOCC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.620 C2 #2 0.160 C3 #3 -0.150 C4 #4 0.086
C5 #5 0.083 C6 #6 0.160 O7 #7 -0.532 C8 #8 0.529
N9 #9 -0.800 O10 #10 -0.650 N11 #11 0.875 O12 #12 -0.520
O13 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000
N9 #9 0.000 O10 #10 -1.000 N11 #11 0.000 O12 #12 0.000
O13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 122.63660
Bond Stretching 1.40915
Angle Bending 11.65619
Out-of-Plane Bending 0.38134
Stretch-Bend 1.11022
Bond Torsion
Rotatable Bonds 13.79961
Ring Bonds 0.15462
Total Torsion 13.95423
Nonbonded
vdW Repulsion 44.89745
vdW Attraction -21.82383
Net vdW 23.07362
Electrostatic 71.05184
RMS gradient = 1.59E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 38 37 0 1.351 1.333 0.018 0.126 5.737
N1 #1 C6 #6 38 37 0 1.355 1.333 0.022 0.195 5.737
C2 #2 C3 #3 37 37 0 1.382 1.374 0.008 0.027 5.573
C2 #2 H1 #14 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.222 5.573
C3 #3 H2 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.154 5.573
C4 #4 C8 #8 37 3 1 1.468 1.457 0.011 0.041 4.488
C5 #5 C6 #6 37 37 0 1.388 1.374 0.014 0.079 5.573
C5 #5 O7 #7 37 6 0 1.366 1.376 -0.010 0.045 5.614
C6 #6 H3 #16 37 5 0 1.086 1.084 0.002 0.002 5.306
O7 #7 H4 #17 6 29 0 0.979 0.973 0.006 0.021 7.839
C8 #8 N9 #9 3 9 0 1.301 1.290 0.011 0.079 10.077
C8 #8 N11 #11 3 45 0 1.467 1.440 0.027 0.222 4.531
N9 #9 O10 #10 9 35 0 1.370 1.366 0.004 0.005 5.095
N11 #11 O12 #12 45 32 0 1.243 1.233 0.010 0.067 9.420
N11 #11 O13 #13 45 32 0 1.246 1.233 0.013 0.120 9.420
TOTAL BOND STRAIN ENERGY = 1.4092
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 116.283 115.406 0.877 0.018 1.085
N1 C2 #2 C3 38 37 37 0 123.766 126.139 -2.373 0.075 0.596
N1 C2 #2 H1 38 37 5 0 115.521 115.588 -0.067 0.000 0.693
C3 C2 #2 H1 37 37 5 0 120.714 120.571 0.143 0.000 0.563
C2 C3 #3 C4 37 37 37 0 118.508 119.977 -1.469 0.032 0.669
C2 C3 #3 H2 37 37 5 0 120.882 120.571 0.311 0.001 0.563
C4 C3 #3 H2 37 37 5 0 120.603 120.571 0.032 0.000 0.563
C3 C4 #4 C5 37 37 37 0 119.397 119.977 -0.580 0.005 0.669
C3 C4 #4 C8 37 37 3 1 117.750 114.475 3.275 0.183 0.798
C5 C4 #4 C8 37 37 3 1 122.828 114.475 8.353 1.149 0.798
C4 C5 #5 C6 37 37 37 0 117.439 119.977 -2.538 0.096 0.669
C4 C5 #5 O7 37 37 6 0 125.597 116.495 9.102 1.646 0.968
C6 C5 #5 O7 37 37 6 0 116.956 116.495 0.461 0.004 0.968
N1 C6 #6 C5 38 37 37 0 124.578 126.139 -1.561 0.032 0.596
N1 C6 #6 H3 38 37 5 0 115.046 115.588 -0.542 0.004 0.693
C5 C6 #6 H3 37 37 5 0 120.375 120.571 -0.196 0.000 0.563
C5 O7 #7 H4 37 6 29 0 110.922 105.409 5.513 0.465 0.726
C4 C8 #8 N9 37 3 9 1 133.437 119.569 13.868 3.797 0.997
C4 C8 #8 N11 37 3 45 1 116.643 110.268 6.375 0.953 1.120
N9 C8 #8 N11 9 3 45 0 109.919 102.140 7.779 1.878 1.497
C8 N9 #9 O10 3 9 35 0 115.636 109.907 5.729 1.044 1.511
C8 N11 #11 O12 3 45 32 0 117.424 115.589 1.835 0.098 1.343
C8 N11 #11 O13 3 45 32 0 116.345 115.589 0.756 0.017 1.343
O12 N11 #11 O13 32 45 32 0 125.849 128.036 -2.187 0.156 1.467
TOTAL ANGLE STRAIN ENERGY = 11.6562
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 116.283 0.877 0.018 -0.013 -0.342
C6 N1 #1 C2 37 38 37 0 116.283 0.877 0.022 -0.017 -0.342
N1 C2 #2 C3 38 37 37 0 123.766 -2.373 0.018 0.049 -0.466
C3 C2 #2 N1 37 37 38 0 123.766 -2.373 0.008 0.021 -0.424
N1 C2 #2 H1 38 37 5 0 115.521 -0.067 0.018 -0.001 0.389
H1 C2 #2 N1 5 37 38 0 115.521 -0.067 0.002 0.000 0.267
C3 C2 #2 H1 37 37 5 0 120.714 0.143 0.008 0.001 0.250
H1 C2 #2 C3 5 37 37 0 120.714 0.143 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 118.508 -1.469 0.008 0.013 -0.411
C4 C3 #3 C2 37 37 37 0 118.508 -1.469 0.024 0.037 -0.411
C2 C3 #3 H2 37 37 5 0 120.882 0.311 0.008 0.002 0.250
H2 C3 #3 C2 5 37 37 0 120.882 0.311 0.002 0.001 0.279
C4 C3 #3 H2 37 37 5 0 120.603 0.032 0.024 0.000 0.250
H2 C3 #3 C4 5 37 37 0 120.603 0.032 0.002 0.000 0.279
C3 C4 #4 C5 37 37 37 0 119.397 -0.580 0.024 0.014 -0.411
C5 C4 #4 C3 37 37 37 0 119.397 -0.580 0.020 0.012 -0.411
C3 C4 #4 C8 37 37 3 1 117.750 3.275 0.024 0.043 0.217
C8 C4 #4 C3 3 37 37 1 117.750 3.275 0.011 0.017 0.179
C5 C4 #4 C8 37 37 3 1 122.828 8.353 0.020 0.091 0.217
C8 C4 #4 C5 3 37 37 1 122.828 8.353 0.011 0.043 0.179
C4 C5 #5 C6 37 37 37 0 117.439 -2.538 0.020 0.052 -0.411
C6 C5 #5 C4 37 37 37 0 117.439 -2.538 0.014 0.037 -0.411
C4 C5 #5 O7 37 37 6 0 125.597 9.102 0.020 0.155 0.339
O7 C5 #5 C4 6 37 37 0 125.597 9.102 -0.010 -0.197 0.830
C6 C5 #5 O7 37 37 6 0 116.956 0.461 0.014 0.006 0.339
O7 C5 #5 C6 6 37 37 0 116.956 0.461 -0.010 -0.010 0.830
N1 C6 #6 C5 38 37 37 0 124.578 -1.561 0.022 0.041 -0.466
C5 C6 #6 N1 37 37 38 0 124.578 -1.561 0.014 0.024 -0.424
N1 C6 #6 H3 38 37 5 0 115.046 -0.542 0.022 -0.012 0.389
H3 C6 #6 N1 5 37 38 0 115.046 -0.542 0.002 -0.001 0.267
C5 C6 #6 H3 37 37 5 0 120.375 -0.196 0.014 -0.002 0.250
H3 C6 #6 C5 5 37 37 0 120.375 -0.196 0.002 0.000 0.279
C5 O7 #7 H4 37 6 29 0 110.922 5.513 -0.010 -0.035 0.241
H4 O7 #7 C5 29 6 37 0 110.922 5.513 0.006 0.011 0.130
C4 C8 #8 N9 37 3 9 2 133.437 13.868 0.011 0.120 0.300
N9 C8 #8 C4 9 3 37 2 133.437 13.868 0.011 0.110 0.300
C4 C8 #8 N11 37 3 45 1 116.643 6.375 0.011 0.055 0.300
N11 C8 #8 C4 45 3 37 1 116.643 6.375 0.027 0.129 0.300
N9 C8 #8 N11 9 3 45 0 109.919 7.779 0.011 0.062 0.300
N11 C8 #8 N9 45 3 9 0 109.919 7.779 0.027 0.157 0.300
C8 N9 #9 O10 3 9 35 0 115.636 5.729 0.011 0.046 0.300
O10 N9 #9 C8 35 9 3 0 115.636 5.729 0.004 0.015 0.300
C8 N11 #11 O12 3 45 32 0 117.424 1.835 0.027 0.037 0.300
O12 N11 #11 C8 32 45 3 0 117.424 1.835 0.010 0.014 0.300
C8 N11 #11 O13 3 45 32 0 116.345 0.756 0.027 0.015 0.300
O13 N11 #11 C8 32 45 3 0 116.345 0.756 0.013 0.008 0.300
O12 N11 #11 O13 32 45 32 0 125.849 -2.187 0.010 -0.017 0.300
O13 N11 #11 O12 32 45 32 0 125.849 -2.187 0.013 -0.022 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1102
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 H1 #14 38 37 37 5 -0.090 0.000 0.046
N1 C2 H1 C3 #3 38 37 5 37 0.083 0.000 0.046
C3 C2 H1 N1 #1 37 37 5 38 -0.087 0.000 0.046
C2 C3 C4 H2 #15 37 37 37 5 0.761 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 -0.779 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.777 0.000 0.015
C3 C4 C5 C8 #8 37 37 37 3 -1.551 0.001 0.027
C3 C4 C8 C5 #5 37 37 3 37 1.527 0.001 0.027
C5 C4 C8 C3 #3 37 37 3 37 -1.608 0.002 0.027
C4 C5 C6 O7 #7 37 37 37 6 0.826 0.001 0.048
C4 C5 O7 C6 #6 37 37 6 37 -0.902 0.001 0.048
C6 C5 O7 C4 #4 37 37 6 37 0.822 0.001 0.048
N1 C6 C5 H3 #16 38 37 37 5 -0.381 0.000 0.046
N1 C6 H3 C5 #5 38 37 5 37 0.346 0.000 0.046
C5 C6 H3 N1 #1 37 37 5 38 -0.364 0.000 0.046
C4 C8 N9 N11 #11 37 3 9 45 0.291 0.000 0.130
C4 C8 N11 N9 #9 37 3 45 9 -0.236 0.000 0.130
N9 C8 N11 C4 #4 9 3 45 37 0.225 0.000 0.130
C8 N11 O12 O13 #13 3 45 32 32 5.973 0.117 0.150
C8 N11 O13 O12 #12 3 45 32 32 -5.916 0.115 0.150
O12 N11 O13 C8 #8 32 45 32 3 6.543 0.141 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3813
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 38 37 37 37 0 -0.811 0.001 0.000 7.000 0.000
N1 C2 #2 C3 #3 H2 38 37 37 5 0 -179.924 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 C4 38 37 37 37 0 -0.502 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 O7 38 37 37 6 0 178.571 0.004 0.000 7.000 0.000
C2 N1 #1 C6 #6 C5 37 38 37 37 0 -1.035 0.002 0.000 7.000 0.000
C2 N1 #1 C6 #6 H3 37 38 37 5 0 178.545 0.005 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.829 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 C8 37 37 37 3 0 177.418 0.014 0.000 7.000 0.000
C3 C2 #2 N1 #1 C6 37 37 38 37 0 1.707 0.006 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.428 0.004 0.000 7.000 0.000
C3 C4 #4 C5 #5 O7 37 37 37 6 0 -177.556 0.013 0.000 7.000 0.000
C3 C4 #4 C8 #8 N9 37 37 3 9 1 53.791 1.628 0.000 2.500 0.000
C3 C4 #4 C8 #8 N11 37 37 3 45 1 -125.883 1.641 0.000 2.500 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.293 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 H3 37 37 37 5 0 179.940 0.000 0.000 7.000 0.000
C4 C5 #5 O7 #7 H4 37 37 6 29 0 9.750 0.080 0.000 2.801 0.000
C4 C8 #8 N9 #9 O10 37 3 9 35 0 3.154 0.048 0.000 16.000 0.000
C4 C8 #8 N11 #11 O12 37 3 45 32 2 83.023 1.773 0.000 1.800 0.000
C4 C8 #8 N11 #11 O13 37 3 45 32 2 -90.309 1.800 0.000 1.800 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 178.287 0.006 0.000 7.000 0.000
C5 C4 #4 C8 #8 N9 37 37 3 9 1 -128.026 1.551 0.000 2.500 0.000
C5 C4 #4 C8 #8 N11 37 37 3 45 1 52.300 1.565 0.000 2.500 0.000
C6 N1 #1 C2 #2 H1 37 38 37 5 0 -178.393 0.006 0.000 7.000 0.000
C6 C5 #5 C4 #4 C8 37 37 37 3 0 -176.726 0.023 0.000 7.000 0.000
C6 C5 #5 O7 #7 H4 37 37 6 29 0 -169.239 0.098 0.000 2.801 0.000
O7 C5 #5 C4 #4 C8 6 37 37 3 0 4.290 0.039 0.000 7.000 0.000
O7 C5 #5 C6 #6 H3 6 37 37 5 0 -0.987 0.002 0.000 7.000 0.000
C8 C4 #4 C3 #3 H2 3 37 37 5 0 -3.466 0.026 0.000 7.000 0.000
N9 C8 #8 N11 #11 O12 9 3 45 32 0 -96.726 1.775 0.000 1.800 0.000
N9 C8 #8 N11 #11 O13 9 3 45 32 0 89.942 1.800 0.000 1.800 0.000
O10 N9 #9 C8 #8 N11 35 9 3 45 0 -177.155 0.039 0.000 16.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.180 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 13.9542
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.925 23.074 44.897 -21.824 71.052 13.800
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.802 2.261 3.552 -1.291 -4.666 3.995 0.065
C5 #5 C2 #2 2.742 4.745 6.834 -2.089 1.177 4.193 0.068
C6 #6 C3 #3 2.720 5.112 7.310 -2.198 -2.158 4.193 0.068
O7 #7 N1 #1 3.626 -0.073 0.080 -0.153 22.366 3.652 0.073
O7 #7 C2 #2 4.102 -0.059 0.037 -0.096 -6.814 3.936 0.063
O7 #7 C3 #3 3.699 -0.051 0.137 -0.188 5.306 3.936 0.063
C8 #8 N1 #1 4.269 -0.053 0.019 -0.072 -25.210 3.869 0.068
C8 #8 C2 #2 3.719 -0.028 0.223 -0.251 5.590 4.095 0.067
C8 #8 C6 #6 3.753 -0.037 0.200 -0.236 5.541 4.095 0.067
C8 #8 O7 #7 2.989 0.526 1.163 -0.636 -23.078 3.799 0.067
N9 #9 C2 #2 4.524 -0.047 0.014 -0.061 -9.292 4.015 0.066
N9 #9 C3 #3 3.182 0.463 1.063 -0.600 9.247 4.015 0.066
N9 #9 C5 #5 3.654 -0.030 0.216 -0.245 -4.438 4.015 0.066
N9 #9 O7 #7 4.053 -0.057 0.021 -0.077 34.481 3.682 0.073
O10 #10 C2 #2 4.339 -0.070 0.055 -0.125 -7.868 4.251 0.072
O10 #10 C3 #3 3.121 1.462 2.520 -1.057 10.210 4.251 0.072
O10 #10 C4 #4 2.908 3.224 4.882 -1.658 -4.717 4.251 0.072
O10 #10 C5 #5 4.039 -0.063 0.137 -0.200 -4.354 4.251 0.072
N11 #11 C2 #2 4.733 -0.044 0.011 -0.055 9.719 4.115 0.069
N11 #11 C3 #3 3.587 0.039 0.378 -0.339 -8.989 4.115 0.069
N11 #11 C5 #5 3.085 1.083 1.977 -0.894 5.734 4.115 0.069
N11 #11 C6 #6 4.377 -0.061 0.031 -0.092 10.501 4.115 0.069
N11 #11 O7 #7 3.101 0.326 0.865 -0.539 -49.109 3.827 0.069
N11 #11 O10 #10 3.543 0.121 0.546 -0.425 -39.423 4.178 0.073
O12 #12 C3 #3 3.912 -0.064 0.074 -0.138 6.538 3.955 0.064
O12 #12 C4 #4 3.141 0.433 1.007 -0.574 -3.498 3.955 0.064
O12 #12 C5 #5 3.816 -0.061 0.101 -0.163 -3.685 3.955 0.064
O12 #12 O7 #7 4.002 -0.056 0.018 -0.075 22.691 3.590 0.076
O12 #12 N9 #9 3.032 0.293 0.837 -0.543 33.620 3.709 0.073
O12 #12 O10 #10 4.281 -0.059 0.030 -0.089 25.914 4.030 0.066
O13 #13 C3 #3 4.480 -0.044 0.013 -0.057 5.718 3.955 0.064
O13 #13 C4 #4 3.188 0.336 0.858 -0.522 -3.448 3.955 0.064
O13 #13 C5 #5 3.324 0.138 0.537 -0.399 -4.223 3.955 0.064
O13 #13 O7 #7 2.799 0.685 1.449 -0.764 32.271 3.590 0.076
O13 #13 N9 #9 2.968 0.435 1.058 -0.624 34.334 3.709 0.073
O13 #13 O10 #10 4.194 -0.063 0.040 -0.102 26.449 4.030 0.066
H1 #14 C4 #4 3.385 -0.002 0.101 -0.103 0.938 3.793 0.025
H1 #14 C5 #5 3.827 -0.024 0.022 -0.046 1.060 3.793 0.025
H1 #14 C6 #6 3.266 0.025 0.155 -0.130 1.803 3.793 0.025
H2 #15 N1 #1 3.386 -0.032 0.041 -0.072 -6.741 3.450 0.032
H2 #15 C5 #5 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025
H2 #15 C6 #6 3.806 -0.025 0.023 -0.048 2.067 3.793 0.025
H2 #15 C8 #8 2.661 0.578 0.989 -0.412 7.287 3.633 0.027
H2 #15 N9 #9 3.008 0.030 0.193 -0.164 -13.031 3.489 0.031
H2 #15 O10 #10 2.794 0.637 1.050 -0.413 -11.386 3.879 0.025
H2 #15 N11 #11 3.836 -0.026 0.016 -0.041 11.216 3.667 0.028
H2 #15 H1 #14 2.495 0.047 0.181 -0.134 2.202 2.970 0.022
H3 #16 C2 #2 3.262 0.026 0.157 -0.131 1.805 3.793 0.025
H3 #16 C3 #3 3.805 -0.025 0.024 -0.048 -1.938 3.793 0.025
H3 #16 C4 #4 3.374 0.000 0.105 -0.105 0.941 3.793 0.025
H3 #16 O7 #7 2.572 0.358 0.731 -0.373 -7.587 3.325 0.035
H4 #17 C4 #4 2.542 0.514 0.928 -0.414 3.727 3.403 0.031
H4 #17 C6 #6 3.176 -0.024 0.075 -0.098 5.558 3.403 0.031
H4 #17 C8 #8 2.562 0.312 0.650 -0.337 30.249 3.299 0.033
H4 #17 N11 #11 2.541 0.400 0.781 -0.382 50.460 3.321 0.034
H4 #17 O13 #13 2.025 0.084 0.229 -0.144 -37.440 2.494 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUDPOG
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 N3 #3 9 N4 #4 9
C2 #5 3 C5 #6 1 C6 #7 1 C7 #8 1
C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37
C12 #13 37 C13 #14 37 H9 #15 5 H10 #16 5
H11 #17 5 H12 #18 5 H13 #19 5 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S N3 #3 N=N N4 #4 N=N
C2 #5 C=SN C5 #6 CR C6 #7 CR C7 #8 CR
C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB
C12 #13 CB C13 #14 CB H9 #15 HC H10 #16 HC
H11 #17 HC H12 #18 HC H13 #19 HC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.477 N3 #3 -0.211 N4 #4 -0.246
C2 #5 0.651 C5 #6 0.546 C6 #7 0.000 C7 #8 0.000
C8 #9 0.117 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150
C12 #13 -0.150 C13 #14 -0.150 H9 #15 0.150 H10 #16 0.150
H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N3 #3 0.000 N4 #4 0.000
C2 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000
C12 #13 0.000 C13 #14 0.000 H9 #15 0.000 H10 #16 0.000
H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.36271
Bond Stretching 2.93782
Angle Bending 15.53608
Out-of-Plane Bending 0.09216
Stretch-Bend 0.28767
Bond Torsion
Rotatable Bonds 5.69418
Ring Bonds 4.25249
Total Torsion 9.94667
Nonbonded
vdW Repulsion 57.97450
vdW Attraction -31.04074
Net vdW 26.93376
Electrostatic -16.37144
RMS gradient = 1.99E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #5 16 3 0 1.681 1.665 0.016 0.083 4.735
N1 #2 C2 #5 10 3 0 1.396 1.369 0.027 0.295 5.829
N1 #2 C5 #6 10 1 0 1.440 1.436 0.004 0.006 4.664
N1 #2 C8 #9 10 37 0 1.426 1.395 0.031 0.348 5.482
N3 #3 N4 #4 9 9 0 1.255 1.243 0.012 0.073 7.256
N3 #3 C2 #5 9 3 1 1.383 1.364 0.019 0.151 6.273
N4 #4 C5 #6 9 1 0 1.484 1.458 0.026 0.217 4.763
C5 #6 C6 #7 1 1 0 1.532 1.508 0.024 0.164 4.258
C5 #6 C7 #8 1 1 0 1.537 1.508 0.029 0.239 4.258
C6 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #7 H72 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #7 H73 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #8 H61 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #8 H62 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #8 H63 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C8 #9 C9 #10 37 37 0 1.403 1.374 0.029 0.317 5.573
C8 #9 C13 #14 37 37 0 1.402 1.374 0.028 0.297 5.573
C9 #10 C10 #11 37 37 0 1.401 1.374 0.027 0.270 5.573
C9 #10 H9 #15 37 5 0 1.085 1.084 0.001 0.001 5.306
C10 #11 C11 #12 37 37 0 1.388 1.374 0.014 0.079 5.573
C10 #11 H10 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #12 C12 #13 37 37 0 1.389 1.374 0.015 0.083 5.573
C11 #12 H11 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #13 C13 #14 37 37 0 1.401 1.374 0.027 0.282 5.573
C12 #13 H12 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C13 #14 H13 #19 37 5 0 1.082 1.084 -0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 2.9378
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #2 C5 3 10 1 0 105.133 119.600 -14.467 4.147 0.821
C2 N1 #2 C8 3 10 37 0 129.394 118.596 10.798 2.418 1.023
C5 N1 #2 C8 1 10 37 0 125.280 116.332 8.948 1.708 1.038
N4 N3 #3 C2 9 9 3 1 109.989 108.355 1.634 0.080 1.390
N3 N4 #4 C5 9 9 1 0 110.580 110.005 0.575 0.009 1.306
S1 C2 #5 N1 16 3 10 0 128.288 123.150 5.138 0.561 1.005
S1 C2 #5 N3 16 3 9 1 121.846 127.665 -5.819 0.723 0.936
N1 C2 #5 N3 10 3 9 1 109.754 116.608 -6.854 1.245 1.154
N1 C5 #6 N4 10 1 9 0 103.081 110.720 -7.639 1.629 1.209
N1 C5 #6 C6 10 1 1 0 114.743 109.960 4.783 0.509 1.050
N1 C5 #6 C7 10 1 1 0 114.232 109.960 4.272 0.408 1.050
N4 C5 #6 C6 9 1 1 0 106.365 108.194 -1.829 0.084 1.136
N4 C5 #6 C7 9 1 1 0 105.029 108.194 -3.165 0.255 1.136
C6 C5 #6 C7 1 1 1 0 112.115 109.608 2.507 0.115 0.851
C5 C6 #7 H71 1 1 5 0 110.903 110.549 0.354 0.002 0.636
C5 C6 #7 H72 1 1 5 0 111.039 110.549 0.490 0.003 0.636
C5 C6 #7 H73 1 1 5 0 112.394 110.549 1.845 0.047 0.636
H71 C6 #7 H72 5 1 5 0 107.242 108.836 -1.594 0.029 0.516
H71 C6 #7 H73 5 1 5 0 107.325 108.836 -1.511 0.026 0.516
H72 C6 #7 H73 5 1 5 0 107.703 108.836 -1.133 0.015 0.516
C5 C7 #8 H61 1 1 5 0 110.714 110.549 0.165 0.000 0.636
C5 C7 #8 H62 1 1 5 0 111.156 110.549 0.607 0.005 0.636
C5 C7 #8 H63 1 1 5 0 113.138 110.549 2.589 0.092 0.636
H61 C7 #8 H62 5 1 5 0 107.177 108.836 -1.659 0.031 0.516
H61 C7 #8 H63 5 1 5 0 106.885 108.836 -1.951 0.044 0.516
H62 C7 #8 H63 5 1 5 0 107.481 108.836 -1.355 0.021 0.516
N1 C8 #9 C9 10 37 37 0 121.383 117.918 3.465 0.263 1.025
N1 C8 #9 C13 10 37 37 0 121.723 117.918 3.805 0.317 1.025
C9 C8 #9 C13 37 37 37 0 116.835 119.977 -3.142 0.148 0.669
C8 C9 #10 C10 37 37 37 0 121.750 119.977 1.773 0.046 0.669
C8 C9 #10 H9 37 37 5 0 121.650 120.571 1.079 0.014 0.563
C10 C9 #10 H9 37 37 5 0 116.531 120.571 -4.040 0.207 0.563
C9 C10 #11 C11 37 37 37 0 120.183 119.977 0.206 0.001 0.669
C9 C10 #11 H10 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C11 C10 #11 H10 37 37 5 0 120.084 120.571 -0.487 0.003 0.563
C10 C11 #12 C12 37 37 37 0 119.287 119.977 -0.690 0.007 0.669
C10 C11 #12 H11 37 37 5 0 120.304 120.571 -0.267 0.001 0.563
C12 C11 #12 H11 37 37 5 0 120.407 120.571 -0.164 0.000 0.563
C11 C12 #13 C13 37 37 37 0 120.258 119.977 0.281 0.001 0.669
C11 C12 #13 H12 37 37 5 0 119.869 120.571 -0.702 0.006 0.563
C13 C12 #13 H12 37 37 5 0 119.872 120.571 -0.699 0.006 0.563
C8 C13 #14 C12 37 37 37 0 121.659 119.977 1.682 0.041 0.669
C8 C13 #14 H13 37 37 5 0 122.032 120.571 1.461 0.026 0.563
C12 C13 #14 H13 37 37 5 0 116.292 120.571 -4.279 0.233 0.563
TOTAL ANGLE STRAIN ENERGY = 15.5361
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #2 C5 3 10 1 0 105.133 -14.467 0.027 -0.337 0.340
C5 N1 #2 C2 1 10 3 0 105.133 -14.467 0.004 0.003 -0.021
C2 N1 #2 C8 3 10 37 0 129.394 10.798 0.027 0.222 0.300
C8 N1 #2 C2 37 10 3 0 129.394 10.798 0.031 0.249 0.300
C5 N1 #2 C8 1 10 37 0 125.280 8.948 0.004 0.028 0.300
C8 N1 #2 C5 37 10 1 0 125.280 8.948 0.031 0.206 0.300
N4 N3 #3 C2 9 9 3 1 109.989 1.634 0.012 0.015 0.300
C2 N3 #3 N4 3 9 9 1 109.989 1.634 0.019 0.023 0.300
N3 N4 #4 C5 9 9 1 0 110.580 0.575 0.012 0.005 0.300
C5 N4 #4 N3 1 9 9 0 110.580 0.575 0.026 0.011 0.300
S1 C2 #5 N1 16 3 10 0 128.288 5.138 0.016 0.102 0.500
N1 C2 #5 S1 10 3 16 0 128.288 5.138 0.027 0.106 0.300
S1 C2 #5 N3 16 3 9 1 121.846 -5.819 0.016 -0.116 0.500
N3 C2 #5 S1 9 3 16 1 121.846 -5.819 0.019 -0.082 0.300
N1 C2 #5 N3 10 3 9 1 109.754 -6.854 0.027 -0.141 0.300
N3 C2 #5 N1 9 3 10 1 109.754 -6.854 0.019 -0.096 0.300
N1 C5 #6 N4 10 1 9 0 103.081 -7.639 0.004 -0.024 0.300
N4 C5 #6 N1 9 1 10 0 103.081 -7.639 0.026 -0.149 0.300
N1 C5 #6 C6 10 1 1 0 114.743 4.783 0.004 0.017 0.338
C6 C5 #6 N1 1 1 10 0 114.743 4.783 0.024 0.053 0.187
N1 C5 #6 C7 10 1 1 0 114.232 4.272 0.004 0.015 0.338
C7 C5 #6 N1 1 1 10 0 114.232 4.272 0.029 0.058 0.187
N4 C5 #6 C6 9 1 1 0 106.365 -1.829 0.026 -0.036 0.300
C6 C5 #6 N4 1 1 9 0 106.365 -1.829 0.024 -0.033 0.300
N4 C5 #6 C7 9 1 1 0 105.029 -3.165 0.026 -0.062 0.300
C7 C5 #6 N4 1 1 9 0 105.029 -3.165 0.029 -0.069 0.300
C6 C5 #6 C7 1 1 1 0 112.115 2.507 0.024 0.031 0.206
C7 C5 #6 C6 1 1 1 0 112.115 2.507 0.029 0.037 0.206
C5 C6 #7 H71 1 1 5 0 110.903 0.354 0.024 0.005 0.227
H71 C6 #7 C5 5 1 1 0 110.903 0.354 0.003 0.000 0.070
C5 C6 #7 H72 1 1 5 0 111.039 0.490 0.024 0.007 0.227
H72 C6 #7 C5 5 1 1 0 111.039 0.490 0.003 0.000 0.070
C5 C6 #7 H73 1 1 5 0 112.394 1.845 0.024 0.025 0.227
H73 C6 #7 C5 5 1 1 0 112.394 1.845 0.000 0.000 0.070
H71 C6 #7 H72 5 1 5 0 107.242 -1.594 0.003 -0.002 0.115
H72 C6 #7 H71 5 1 5 0 107.242 -1.594 0.003 -0.002 0.115
H71 C6 #7 H73 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115
H73 C6 #7 H71 5 1 5 0 107.325 -1.511 0.000 0.000 0.115
H72 C6 #7 H73 5 1 5 0 107.703 -1.133 0.003 -0.001 0.115
H73 C6 #7 H72 5 1 5 0 107.703 -1.133 0.000 0.000 0.115
C5 C7 #8 H61 1 1 5 0 110.714 0.165 0.029 0.003 0.227
H61 C7 #8 C5 5 1 1 0 110.714 0.165 0.004 0.000 0.070
C5 C7 #8 H62 1 1 5 0 111.156 0.607 0.029 0.010 0.227
H62 C7 #8 C5 5 1 1 0 111.156 0.607 0.003 0.000 0.070
C5 C7 #8 H63 1 1 5 0 113.138 2.589 0.029 0.042 0.227
H63 C7 #8 C5 5 1 1 0 113.138 2.589 -0.002 -0.001 0.070
H61 C7 #8 H62 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115
H62 C7 #8 H61 5 1 5 0 107.177 -1.659 0.003 -0.002 0.115
H61 C7 #8 H63 5 1 5 0 106.885 -1.951 0.004 -0.002 0.115
H63 C7 #8 H61 5 1 5 0 106.885 -1.951 -0.002 0.001 0.115
H62 C7 #8 H63 5 1 5 0 107.481 -1.355 0.003 -0.001 0.115
H63 C7 #8 H62 5 1 5 0 107.481 -1.355 -0.002 0.001 0.115
N1 C8 #9 C9 10 37 37 0 121.383 3.465 0.031 0.080 0.300
C9 C8 #9 N1 37 37 10 0 121.383 3.465 0.029 0.076 0.300
N1 C8 #9 C13 10 37 37 0 121.723 3.805 0.031 0.088 0.300
C13 C8 #9 N1 37 37 10 0 121.723 3.805 0.028 0.080 0.300
C9 C8 #9 C13 37 37 37 0 116.835 -3.142 0.029 0.094 -0.411
C13 C8 #9 C9 37 37 37 0 116.835 -3.142 0.028 0.091 -0.411
C8 C9 #10 C10 37 37 37 0 121.750 1.773 0.029 -0.053 -0.411
C10 C9 #10 C8 37 37 37 0 121.750 1.773 0.027 -0.049 -0.411
C8 C9 #10 H9 37 37 5 0 121.650 1.079 0.029 0.020 0.250
H9 C9 #10 C8 5 37 37 0 121.650 1.079 0.001 0.001 0.279
C10 C9 #10 H9 37 37 5 0 116.531 -4.040 0.027 -0.068 0.250
H9 C9 #10 C10 5 37 37 0 116.531 -4.040 0.001 -0.004 0.279
C9 C10 #11 C11 37 37 37 0 120.183 0.206 0.027 -0.006 -0.411
C11 C10 #11 C9 37 37 37 0 120.183 0.206 0.014 -0.003 -0.411
C9 C10 #11 H10 37 37 5 0 119.730 -0.841 0.027 -0.014 0.250
H10 C10 #11 C9 5 37 37 0 119.730 -0.841 0.003 -0.002 0.279
C11 C10 #11 H10 37 37 5 0 120.084 -0.487 0.014 -0.004 0.250
H10 C10 #11 C11 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279
C10 C11 #12 C12 37 37 37 0 119.287 -0.690 0.014 0.010 -0.411
C12 C11 #12 C10 37 37 37 0 119.287 -0.690 0.015 0.010 -0.411
C10 C11 #12 H11 37 37 5 0 120.304 -0.267 0.014 -0.002 0.250
H11 C11 #12 C10 5 37 37 0 120.304 -0.267 0.003 0.000 0.279
C12 C11 #12 H11 37 37 5 0 120.407 -0.164 0.015 -0.002 0.250
H11 C11 #12 C12 5 37 37 0 120.407 -0.164 0.003 0.000 0.279
C11 C12 #13 C13 37 37 37 0 120.258 0.281 0.015 -0.004 -0.411
C13 C12 #13 C11 37 37 37 0 120.258 0.281 0.027 -0.008 -0.411
C11 C12 #13 H12 37 37 5 0 119.869 -0.702 0.015 -0.006 0.250
H12 C12 #13 C11 5 37 37 0 119.869 -0.702 0.003 -0.002 0.279
C13 C12 #13 H12 37 37 5 0 119.872 -0.699 0.027 -0.012 0.250
H12 C12 #13 C13 5 37 37 0 119.872 -0.699 0.003 -0.002 0.279
C8 C13 #14 C12 37 37 37 0 121.659 1.682 0.028 -0.049 -0.411
C12 C13 #14 C8 37 37 37 0 121.659 1.682 0.027 -0.047 -0.411
C8 C13 #14 H13 37 37 5 0 122.032 1.461 0.028 0.026 0.250
H13 C13 #14 C8 5 37 37 0 122.032 1.461 -0.002 -0.002 0.279
C12 C13 #14 H13 37 37 5 0 116.292 -4.279 0.027 -0.073 0.250
H13 C13 #14 C12 5 37 37 0 116.292 -4.279 -0.002 0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2877
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C8 #9 3 10 1 37 -3.799 -0.006 -0.020
C2 N1 C8 C5 #6 3 10 37 1 4.747 -0.010 -0.020
C5 N1 C8 C2 #5 1 10 37 3 -4.494 -0.009 -0.020
S1 C2 N1 N3 #3 16 3 10 9 -3.614 0.037 0.130
S1 C2 N3 N1 #2 16 3 9 10 3.339 0.032 0.130
N1 C2 N3 S1 #1 10 3 9 16 -3.013 0.026 0.130
N1 C8 C9 C13 #14 10 37 37 37 2.444 0.005 0.035
N1 C8 C13 C9 #10 10 37 37 37 -2.453 0.005 0.035
C9 C8 C13 N1 #2 37 37 37 10 2.339 0.004 0.035
C8 C9 C10 H9 #15 37 37 37 5 -2.658 0.002 0.015
C8 C9 H9 C10 #11 37 37 5 37 2.655 0.002 0.015
C10 C9 H9 C8 #9 37 37 5 37 -2.526 0.002 0.015
C9 C10 C11 H10 #16 37 37 37 5 -0.549 0.000 0.015
C9 C10 H10 C11 #12 37 37 5 37 0.546 0.000 0.015
C11 C10 H10 C9 #10 37 37 5 37 -0.548 0.000 0.015
C10 C11 C12 H11 #17 37 37 37 5 -0.412 0.000 0.015
C10 C11 H11 C12 #13 37 37 5 37 0.416 0.000 0.015
C12 C11 H11 C10 #11 37 37 5 37 -0.417 0.000 0.015
C11 C12 C13 H12 #18 37 37 37 5 0.179 0.000 0.015
C11 C12 H12 C13 #14 37 37 5 37 -0.179 0.000 0.015
C13 C12 H12 C11 #12 37 37 5 37 0.179 0.000 0.015
C8 C13 C12 H13 #19 37 37 37 5 -1.342 0.001 0.015
C8 C13 H13 C12 #13 37 37 5 37 1.348 0.001 0.015
C12 C13 H13 C8 #9 37 37 5 37 -1.274 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0922
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 N1 #2 C5 16 3 10 1 0 165.491 0.377 0.000 6.000 0.000
S1 C2 #5 N1 #2 C8 16 3 10 37 0 -19.427 0.664 0.000 6.000 0.000
S1 C2 #5 N3 #3 N4 16 3 9 9 1 -171.772 0.037 0.000 1.800 0.000
N1 C2 #5 N3 #3 N4 10 3 9 9 1 4.680 0.012 0.000 1.800 0.000
N1 C5 #6 N4 #4 N3 10 1 9 9 5 -9.749 0.000 0.000 0.000 0.000
N1 C5 #6 C6 #7 H71 10 1 1 5 0 -168.899 0.035 0.000 0.000 0.427
N1 C5 #6 C6 #7 H72 10 1 1 5 0 -49.764 0.030 0.000 0.000 0.427
N1 C5 #6 C6 #7 H73 10 1 1 5 0 70.958 0.034 0.000 0.000 0.427
N1 C5 #6 C7 #8 H61 10 1 1 5 0 166.034 0.055 0.000 0.000 0.427
N1 C5 #6 C7 #8 H62 10 1 1 5 0 47.028 0.047 0.000 0.000 0.427
N1 C5 #6 C7 #8 H63 10 1 1 5 0 -74.013 0.055 0.000 0.000 0.427
N1 C8 #9 C9 #10 C10 10 37 37 37 0 -179.060 0.002 0.000 7.000 0.000
N1 C8 #9 C9 #10 H9 10 37 37 5 0 -2.182 0.010 0.000 7.000 0.000
N1 C8 #9 C13 #14 C12 10 37 37 37 0 179.105 0.002 0.000 7.000 0.000
N1 C8 #9 C13 #14 H13 10 37 37 5 0 -2.478 0.013 0.000 7.000 0.000
N3 N4 #4 C5 #6 C6 9 9 1 1 0 -130.818 0.000 0.000 0.000 0.000
N3 N4 #4 C5 #6 C7 9 9 1 1 0 110.163 0.000 0.000 0.000 0.000
N3 C2 #5 N1 #2 C5 9 3 10 1 2 -10.669 0.206 0.000 6.000 0.000
N3 C2 #5 N1 #2 C8 9 3 10 37 2 164.413 0.433 0.000 6.000 0.000
N4 C5 #6 N1 #2 C2 9 1 10 3 5 11.763 0.000 0.000 0.000 0.000
N4 C5 #6 N1 #2 C8 9 1 10 37 0 -163.582 0.052 0.000 0.000 0.300
N4 C5 #6 C6 #7 H71 9 1 1 5 0 -55.630 0.004 0.000 0.000 0.300
N4 C5 #6 C6 #7 H72 9 1 1 5 0 63.505 0.003 0.000 0.000 0.300
N4 C5 #6 C6 #7 H73 9 1 1 5 0 -175.773 0.004 0.000 0.000 0.300
N4 C5 #6 C7 #8 H61 9 1 1 5 0 53.835 0.008 0.000 0.000 0.300
N4 C5 #6 C7 #8 H62 9 1 1 5 0 -65.171 0.005 0.000 0.000 0.300
N4 C5 #6 C7 #8 H63 9 1 1 5 0 173.788 0.008 0.000 0.000 0.300
C2 N1 #2 C5 #6 C6 3 10 1 1 0 126.950 1.155 -1.027 0.694 0.948
C2 N1 #2 C5 #6 C7 3 10 1 1 0 -101.597 1.000 -1.027 0.694 0.948
C2 N1 #2 C8 #9 C9 3 10 37 37 0 -26.662 1.208 0.000 6.000 0.000
C2 N1 #2 C8 #9 C13 3 10 37 37 0 156.212 0.976 0.000 6.000 0.000
C2 N3 #3 N4 #4 C5 3 9 9 1 5 3.416 0.043 0.000 12.000 0.000
C5 N1 #2 C8 #9 C9 1 10 37 37 0 147.519 1.730 0.000 6.000 0.000
C5 N1 #2 C8 #9 C13 1 10 37 37 0 -29.607 1.465 0.000 6.000 0.000
C6 C5 #6 N1 #2 C8 1 1 10 37 0 -48.394 0.027 0.000 0.000 0.300
C6 C5 #6 C7 #8 H61 1 1 1 5 0 -61.253 -0.011 0.639 -0.630 0.264
C6 C5 #6 C7 #8 H62 1 1 1 5 0 179.741 0.000 0.639 -0.630 0.264
C6 C5 #6 C7 #8 H63 1 1 1 5 0 58.700 0.026 0.639 -0.630 0.264
C7 C5 #6 N1 #2 C8 1 1 10 37 0 83.058 0.097 0.000 0.000 0.300
C7 C5 #6 C6 #7 H71 1 1 1 5 0 58.641 0.027 0.639 -0.630 0.264
C7 C5 #6 C6 #7 H72 1 1 1 5 0 177.775 0.000 0.639 -0.630 0.264
C7 C5 #6 C6 #7 H73 1 1 1 5 0 -61.502 -0.014 0.639 -0.630 0.264
C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.639 0.001 0.000 7.000 0.000
C8 C9 #10 C10 #11 H10 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000
C8 C13 #14 C12 #13 C11 37 37 37 37 0 -0.754 0.001 0.000 7.000 0.000
C8 C13 #14 C12 #13 H12 37 37 37 5 0 179.039 0.002 0.000 7.000 0.000
C9 C8 #9 C13 #14 C12 37 37 37 37 0 1.855 0.007 0.000 7.000 0.000
C9 C8 #9 C13 #14 H13 37 37 37 5 0 -179.728 0.000 0.000 7.000 0.000
C9 C10 #11 C11 #12 C12 37 37 37 37 0 0.542 0.001 0.000 7.000 0.000
C9 C10 #11 C11 #12 H11 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 C13 37 37 37 37 0 -1.799 0.007 0.000 7.000 0.000
C10 C11 #12 C12 #13 C13 37 37 37 37 0 -0.487 0.001 0.000 7.000 0.000
C10 C11 #12 C12 #13 H12 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000
C11 C10 #11 C9 #10 H9 37 37 37 5 0 -176.390 0.028 0.000 7.000 0.000
C11 C12 #13 C13 #14 H13 37 37 37 5 0 -179.257 0.001 0.000 7.000 0.000
C12 C11 #12 C10 #11 H10 37 37 37 5 0 -178.823 0.003 0.000 7.000 0.000
C13 C8 #9 C9 #10 H9 37 37 37 5 0 175.078 0.052 0.000 7.000 0.000
C13 C12 #13 C11 #12 H11 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
H9 C9 #10 C10 #11 H10 5 37 37 5 0 2.978 0.019 0.000 7.000 0.000
H10 C10 #11 C11 #12 H11 5 37 37 5 0 0.699 0.001 0.000 7.000 0.000
H11 C11 #12 C12 #13 H12 5 37 37 5 0 0.198 0.000 0.000 7.000 0.000
H12 C12 #13 C13 #14 H13 5 37 37 5 0 0.536 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.9467
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.256 26.934 57.974 -31.041 -16.371 5.694
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 S1 #1 3.748 0.091 0.672 -0.581 6.130 4.330 0.114
C5 #6 S1 #1 3.891 -0.002 0.503 -0.505 -13.114 4.372 0.118
C6 #7 S1 #1 5.084 -0.071 0.016 -0.088 0.000 4.372 0.118
C6 #7 N3 #3 3.369 0.040 0.380 -0.340 0.000 3.867 0.069
C6 #7 C2 #5 3.462 0.032 0.358 -0.326 0.000 3.961 0.068
C7 #8 S1 #1 4.681 -0.102 0.049 -0.151 0.000 4.372 0.118
C7 #8 N3 #3 3.191 0.227 0.710 -0.483 0.000 3.867 0.069
C7 #8 C2 #5 3.236 0.274 0.778 -0.504 0.000 3.961 0.068
C8 #9 S1 #1 3.374 1.767 3.322 -1.555 -3.234 4.459 0.128
C8 #9 N3 #3 3.651 -0.029 0.218 -0.247 -1.661 4.015 0.066
C8 #9 N4 #4 3.664 -0.032 0.208 -0.241 -1.930 4.015 0.066
C8 #9 C6 #7 3.095 0.877 1.668 -0.791 0.000 4.075 0.067
C8 #9 C7 #8 3.362 0.220 0.685 -0.465 0.000 4.075 0.067
C9 #10 S1 #1 3.323 2.164 3.880 -1.715 5.612 4.459 0.128
C9 #10 N3 #3 4.333 -0.056 0.025 -0.081 2.398 4.015 0.066
C9 #10 N4 #4 4.628 -0.042 0.010 -0.052 2.619 4.015 0.066
C9 #10 C2 #5 3.089 0.964 1.794 -0.830 -7.747 4.095 0.067
C9 #10 C5 #6 3.758 -0.042 0.184 -0.226 -5.358 4.075 0.067
C9 #10 C6 #7 4.178 -0.065 0.048 -0.113 0.000 4.075 0.067
C10 #11 S1 #1 4.553 -0.125 0.098 -0.223 4.112 4.459 0.128
C10 #11 N1 #2 3.756 -0.046 0.178 -0.224 4.683 4.055 0.068
C10 #11 C2 #5 4.478 -0.054 0.021 -0.074 -7.162 4.095 0.067
C11 #12 N1 #2 4.262 -0.062 0.036 -0.098 5.511 4.055 0.068
C11 #12 C8 #9 2.837 3.418 5.102 -1.685 -1.514 4.193 0.068
C12 #13 N1 #2 3.758 -0.046 0.177 -0.223 4.681 4.055 0.068
C12 #13 C5 #6 4.435 -0.054 0.022 -0.076 -6.065 4.075 0.067
C12 #13 C6 #7 4.484 -0.052 0.019 -0.071 0.000 4.075 0.067
C12 #13 C9 #10 2.772 4.289 6.241 -1.952 1.986 4.193 0.068
C13 #14 S1 #1 4.661 -0.119 0.072 -0.191 4.017 4.459 0.128
C13 #14 N4 #4 4.451 -0.050 0.017 -0.067 2.722 4.015 0.066
C13 #14 C2 #5 3.773 -0.041 0.187 -0.228 -6.361 4.095 0.067
C13 #14 C5 #6 3.055 1.041 1.900 -0.859 -6.570 4.075 0.067
C13 #14 C6 #7 3.302 0.315 0.837 -0.522 0.000 4.075 0.067
C13 #14 C7 #8 3.403 0.167 0.596 -0.429 0.000 4.075 0.067
C13 #14 C10 #11 2.774 4.258 6.201 -1.942 1.984 4.193 0.068
H9 #15 S1 #1 2.777 2.182 3.209 -1.027 -6.696 4.159 0.038
H9 #15 N1 #2 2.731 0.344 0.677 -0.333 -6.409 3.563 0.030
H9 #15 C2 #5 2.867 0.206 0.461 -0.255 11.118 3.633 0.027
H9 #15 C11 #12 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025
H9 #15 C12 #13 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025
H9 #15 C13 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H10 #16 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025
H10 #16 C12 #13 3.385 -0.002 0.101 -0.103 -1.632 3.793 0.025
H10 #16 C13 #14 3.861 -0.024 0.020 -0.044 -1.910 3.793 0.025
H10 #16 H9 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022
H11 #17 C8 #9 3.923 -0.023 0.016 -0.039 1.467 3.793 0.025
H11 #17 C9 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #17 C13 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H11 #17 H10 #16 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
H12 #18 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025
H12 #18 C9 #10 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025
H12 #18 C10 #11 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025
H12 #18 H11 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H13 #19 N1 #2 2.742 0.326 0.650 -0.325 -6.385 3.563 0.030
H13 #19 C5 #6 2.832 0.219 0.485 -0.266 9.439 3.599 0.028
H13 #19 C6 #7 3.047 0.049 0.215 -0.166 0.000 3.599 0.028
H13 #19 C7 #8 2.759 0.324 0.638 -0.314 0.000 3.599 0.028
H13 #19 C9 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H13 #19 C10 #11 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025
H13 #19 C11 #12 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025
H13 #19 H12 #18 2.422 0.090 0.252 -0.162 2.267 2.970 0.022
H61 #20 N1 #2 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030
H61 #20 N3 #3 3.602 -0.030 0.021 -0.051 0.000 3.489 0.031
H61 #20 N4 #4 2.589 0.556 0.985 -0.429 0.000 3.489 0.031
H61 #20 C6 #7 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H62 #21 S1 #1 4.271 -0.037 0.027 -0.064 0.000 4.159 0.038
H62 #21 N1 #2 2.703 0.397 0.752 -0.356 0.000 3.563 0.030
H62 #21 N3 #3 3.123 -0.005 0.124 -0.128 0.000 3.489 0.031
H62 #21 N4 #4 2.690 0.331 0.667 -0.336 0.000 3.489 0.031
H62 #21 C2 #5 3.091 0.042 0.198 -0.157 0.000 3.633 0.027
H62 #21 C6 #7 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H62 #21 C8 #9 3.623 -0.022 0.044 -0.066 0.000 3.793 0.025
H62 #21 C13 #14 3.812 -0.025 0.023 -0.048 0.000 3.793 0.025
H63 #22 N1 #2 2.923 0.111 0.326 -0.215 0.000 3.563 0.030
H63 #22 N4 #4 3.383 -0.030 0.046 -0.076 0.000 3.489 0.031
H63 #22 C6 #7 2.829 0.223 0.490 -0.268 0.000 3.599 0.028
H63 #22 C8 #9 3.331 0.008 0.123 -0.115 0.000 3.793 0.025
H63 #22 C13 #14 2.922 0.264 0.531 -0.266 0.000 3.793 0.025
H63 #22 H13 #19 2.036 0.949 1.441 -0.492 0.000 2.970 0.022
H71 #23 N1 #2 3.430 -0.028 0.048 -0.076 0.000 3.563 0.030
H71 #23 N3 #3 3.791 -0.026 0.011 -0.036 0.000 3.489 0.031
H71 #23 N4 #4 2.629 0.457 0.847 -0.390 0.000 3.489 0.031
H71 #23 C7 #8 2.796 0.268 0.556 -0.289 0.000 3.599 0.028
H71 #23 H61 #20 2.619 0.005 0.102 -0.098 0.000 2.970 0.022
H72 #24 N1 #2 2.724 0.357 0.696 -0.339 0.000 3.563 0.030
H72 #24 N3 #3 3.413 -0.031 0.041 -0.072 0.000 3.489 0.031
H72 #24 N4 #4 2.696 0.322 0.654 -0.332 0.000 3.489 0.031
H72 #24 C2 #5 3.488 -0.026 0.046 -0.072 0.000 3.633 0.027
H72 #24 C7 #8 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H72 #24 C8 #9 3.224 0.038 0.180 -0.142 0.000 3.793 0.025
H72 #24 C9 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H72 #24 C13 #14 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025
H73 #25 N1 #2 2.894 0.134 0.363 -0.229 0.000 3.563 0.030
H73 #25 N4 #4 3.394 -0.030 0.044 -0.075 0.000 3.489 0.031
H73 #25 C7 #8 2.839 0.211 0.472 -0.262 0.000 3.599 0.028
H73 #25 C8 #9 3.003 0.174 0.397 -0.223 0.000 3.793 0.025
H73 #25 C12 #13 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025
H73 #25 C13 #14 2.760 0.559 0.943 -0.384 0.000 3.793 0.025
H73 #25 H13 #19 2.408 0.101 0.269 -0.168 0.000 2.970 0.022
H73 #25 H63 #22 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUDREY
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 81 N2 #3 55 C1 #4 80
C2 #5 64 C3 #6 63 H1 #7 36 H2 #8 5
H3 #9 5 H4 #10 36 H5 #11 36
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 NIM+ N2 #3 NCN+ C1 #4 CIM+
C2 #5 C5B C3 #6 C5A H1 #7 HIM+ H2 #8 HC
H3 #9 HC H4 #10 HNN+ H5 #11 HNN+
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.133 N1 #2 -0.683 N2 #3 -0.732 C1 #4 0.825
C2 #5 0.183 C3 #6 -0.110 H1 #7 0.450 H2 #8 0.150
H3 #9 0.150 H4 #10 0.450 H5 #11 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -26.29199
Bond Stretching 0.10552
Angle Bending 2.96441
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00078
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 1.75353
vdW Attraction -1.91287
Net vdW -0.15934
Electrostatic -29.20180
RMS gradient = 9.06E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 44 80 0 1.723 1.719 0.004 0.004 3.910
S1 #1 C3 #6 44 63 0 1.723 1.717 0.006 0.008 3.589
N1 #2 C1 #4 81 80 0 1.332 1.335 -0.003 0.004 8.237
N1 #2 C2 #5 81 64 0 1.384 1.381 0.003 0.005 5.824
N1 #2 H1 #7 81 36 0 1.016 1.016 0.000 0.000 6.980
N2 #3 C1 #4 55 80 0 1.315 1.324 -0.009 0.046 7.500
N2 #3 H4 #10 55 36 0 1.008 1.014 -0.006 0.019 6.744
N2 #3 H5 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
C2 #5 C3 #6 64 63 0 1.375 1.377 -0.002 0.003 7.118
C2 #5 H2 #8 64 5 0 1.085 1.080 0.005 0.011 5.506
C3 #6 H3 #9 63 5 0 1.083 1.080 0.003 0.003 5.531
TOTAL BOND STRAIN ENERGY = 0.1055
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C3 80 44 63 0 90.161 86.194 3.967 0.586 1.748
C1 N1 #2 C2 80 81 64 0 113.077 113.176 -0.099 0.000 1.143
C1 N1 #2 H1 80 81 36 0 121.974 124.787 -2.813 0.102 0.575
C2 N1 #2 H1 64 81 36 0 124.949 130.295 -5.346 0.339 0.522
C1 N2 #3 H4 80 55 36 0 120.785 115.880 4.905 0.348 0.684
C1 N2 #3 H5 80 55 36 0 116.786 115.880 0.906 0.012 0.684
H4 N2 #3 H5 36 55 36 0 122.429 117.729 4.700 0.166 0.355
S1 C1 #4 N1 44 80 81 0 112.815 112.411 0.404 0.004 1.184
S1 C1 #4 N2 44 80 55 0 123.077 127.755 -4.678 0.455 0.918
N1 C1 #4 N2 81 80 55 0 124.108 127.612 -3.504 0.273 0.991
N1 C2 #5 C3 81 64 63 0 112.799 110.895 1.904 0.091 1.164
N1 C2 #5 H2 81 64 5 0 121.347 120.000 1.347 0.024 0.605
C3 C2 #5 H2 63 64 5 0 125.854 126.170 -0.316 0.001 0.501
S1 C3 #6 C2 44 63 64 0 111.148 108.480 2.668 0.131 0.853
S1 C3 #6 H3 44 63 5 0 120.587 126.141 -5.554 0.276 0.393
C2 C3 #6 H3 64 63 5 0 128.265 131.721 -3.456 0.155 0.577
TOTAL ANGLE STRAIN ENERGY = 2.9644
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C3 80 44 63 0 90.161 3.967 0.004 0.012 0.300
C3 S1 #1 C1 63 44 80 0 90.161 3.967 0.006 0.017 0.300
C1 N1 #2 C2 80 81 64 0 113.077 -0.099 -0.003 0.000 0.300
C2 N1 #2 C1 64 81 80 0 113.077 -0.099 0.003 0.000 0.300
C1 N1 #2 H1 80 81 36 0 121.974 -2.813 -0.003 0.008 0.422
H1 N1 #2 C1 36 81 80 0 121.974 -2.813 0.000 0.000 0.018
C2 N1 #2 H1 64 81 36 0 124.949 -5.346 0.003 -0.014 0.300
H1 N1 #2 C2 36 81 64 0 124.949 -5.346 0.000 0.000 0.100
C1 N2 #3 H4 80 55 36 0 120.785 4.905 -0.009 -0.034 0.300
H4 N2 #3 C1 36 55 80 0 120.785 4.905 -0.006 -0.008 0.100
C1 N2 #3 H5 80 55 36 0 116.786 0.906 -0.009 -0.006 0.300
H5 N2 #3 C1 36 55 80 0 116.786 0.906 -0.002 0.000 0.100
H4 N2 #3 H5 36 55 36 0 122.429 4.700 -0.006 -0.008 0.106
H5 N2 #3 H4 36 55 36 0 122.429 4.700 -0.002 -0.002 0.106
S1 C1 #4 N1 44 80 81 0 112.815 0.404 0.004 0.002 0.500
N1 C1 #4 S1 81 80 44 0 112.815 0.404 -0.003 -0.001 0.300
S1 C1 #4 N2 44 80 55 0 123.077 -4.678 0.004 -0.023 0.500
N2 C1 #4 S1 55 80 44 0 123.077 -4.678 -0.009 0.032 0.300
N1 C1 #4 N2 81 80 55 0 124.108 -3.504 -0.003 0.007 0.300
N2 C1 #4 N1 55 80 81 0 124.108 -3.504 -0.009 0.024 0.300
N1 C2 #5 C3 81 64 63 0 112.799 1.904 0.003 0.005 0.300
C3 C2 #5 N1 63 64 81 0 112.799 1.904 -0.002 -0.003 0.300
N1 C2 #5 H2 81 64 5 0 121.347 1.347 0.003 0.004 0.300
H2 C2 #5 N1 5 64 81 0 121.347 1.347 0.005 0.002 0.100
C3 C2 #5 H2 63 64 5 0 125.854 -0.316 -0.002 0.001 0.345
H2 C2 #5 C3 5 64 63 0 125.854 -0.316 0.005 0.000 0.086
S1 C3 #6 C2 44 63 64 0 111.148 2.668 0.006 0.022 0.581
C2 C3 #6 S1 64 63 44 0 111.148 2.668 -0.002 -0.006 0.426
S1 C3 #6 H3 44 63 5 0 120.587 -5.554 0.006 -0.035 0.446
H3 C3 #6 S1 5 63 44 0 120.587 -5.554 0.003 0.001 -0.015
C2 C3 #6 H3 64 63 5 0 128.265 -3.456 -0.002 0.007 0.370
H3 C3 #6 C2 5 63 64 0 128.265 -3.456 0.003 -0.001 0.055
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0008
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 H1 #7 80 81 64 36 0.000 0.000 0.025
C1 N1 H1 C2 #5 80 81 36 64 0.000 0.000 0.025
C2 N1 H1 C1 #4 64 81 36 80 0.000 0.000 0.025
C1 N2 H4 H5 #11 80 55 36 36 0.000 0.000 0.020
C1 N2 H5 H4 #10 80 55 36 36 0.000 0.000 0.020
H4 N2 H5 C1 #4 36 55 36 80 0.000 0.000 0.020
S1 C1 N1 N2 #3 44 80 81 55 0.000 0.000 0.080
S1 C1 N2 N1 #2 44 80 55 81 0.000 0.000 0.080
N1 C1 N2 S1 #1 81 80 55 44 0.000 0.000 0.080
N1 C2 C3 H2 #8 81 64 63 5 0.000 0.000 0.040
N1 C2 H2 C3 #6 81 64 5 63 0.000 0.000 0.040
C3 C2 H2 N1 #2 63 64 5 81 0.000 0.000 0.040
S1 C3 C2 H3 #9 44 63 64 5 0.000 0.000 0.014
S1 C3 H3 C2 #5 44 63 5 64 0.000 0.000 0.014
C2 C3 H3 S1 #1 64 63 5 44 0.000 0.000 0.014
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #2 C2 44 80 81 64 0 0.000 0.000 0.000 4.000 0.000
S1 C1 #4 N1 #2 H1 44 80 81 36 0 -180.000 0.000 0.000 4.000 0.000
S1 C1 #4 N2 #3 H4 44 80 55 36 0 -180.000 0.000 0.000 4.800 0.000
S1 C1 #4 N2 #3 H5 44 80 55 36 0 -0.002 0.000 0.000 4.800 0.000
S1 C3 #6 C2 #5 N1 44 63 64 81 0 0.000 0.000 0.000 7.000 0.000
S1 C3 #6 C2 #5 H2 44 63 64 5 0 180.000 0.000 0.000 7.000 0.000
N1 C1 #4 S1 #1 C3 81 80 44 63 0 0.000 0.000 0.000 2.846 0.000
N1 C1 #4 N2 #3 H4 81 80 55 36 0 0.002 0.000 0.000 4.800 0.000
N1 C1 #4 N2 #3 H5 81 80 55 36 0 179.999 0.000 0.000 4.800 0.000
N1 C2 #5 C3 #6 H3 81 64 63 5 0 179.999 0.000 0.000 7.000 0.000
N2 C1 #4 S1 #1 C3 55 80 44 63 0 -179.999 0.000 0.000 2.846 0.000
N2 C1 #4 N1 #2 C2 55 80 81 64 0 179.999 0.000 0.000 4.000 0.000
N2 C1 #4 N1 #2 H1 55 80 81 36 0 -0.001 0.000 0.000 4.000 0.000
C1 S1 #1 C3 #6 C2 80 44 63 64 0 0.000 0.000 0.000 7.000 0.000
C1 S1 #1 C3 #6 H3 80 44 63 5 0 -179.999 0.000 0.000 7.000 0.000
C1 N1 #2 C2 #5 C3 80 81 64 63 0 0.000 0.000 0.000 6.000 0.000
C1 N1 #2 C2 #5 H2 80 81 64 5 0 -180.000 0.000 0.000 6.000 0.000
C3 C2 #5 N1 #2 H1 63 64 81 36 0 180.000 0.000 0.000 6.000 0.000
H1 N1 #2 C2 #5 H2 36 81 64 5 0 0.000 0.000 0.000 6.000 0.000
H2 C2 #5 C3 #6 H3 5 64 63 5 0 -0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-29.361 -0.159 1.754 -1.913 -29.202 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N2 #3 3.522 0.006 0.288 -0.283 -9.340 3.975 0.064
C3 #6 N2 #3 3.736 -0.052 0.141 -0.193 5.297 3.975 0.064
H1 #7 N2 #3 2.618 0.099 0.336 -0.238 -30.753 3.146 0.036
H1 #7 C3 #6 3.265 -0.029 0.053 -0.082 -3.719 3.403 0.031
H2 #8 S1 #1 3.621 -0.028 0.124 -0.152 -1.354 3.929 0.044
H2 #8 C1 #4 3.277 -0.017 0.082 -0.099 9.263 3.563 0.029
H2 #8 H1 #7 2.533 -0.008 0.071 -0.080 6.508 2.792 0.021
H3 #9 N1 #2 3.345 -0.032 0.042 -0.074 -7.516 3.409 0.033
H3 #9 C1 #4 3.499 -0.029 0.036 -0.065 8.685 3.563 0.029
H3 #9 H2 #8 2.681 -0.007 0.077 -0.084 2.052 2.970 0.022
H4 #10 N1 #2 2.589 0.126 0.381 -0.256 -29.010 3.146 0.036
H4 #10 H1 #7 2.460 -0.018 0.046 -0.064 26.792 2.614 0.022
H5 #11 S1 #1 2.765 -0.030 0.034 -0.064 -5.296 2.793 0.030
H5 #11 N1 #2 3.220 -0.035 0.027 -0.062 -23.410 3.146 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUFFAK
RING 1 HAS 5 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 5
SUBRING 2 has 2 PI electrons
PI PAIR ON O OR S 7
SUBRING 3 has 2 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
SUBRING 5 IS AROMATIC
EXOCYCLIC MULT BOND 36 37
EXOCYCLIC MULT BOND 35 6
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C17 #2 37 O2 #3 6 C18 #4 37
O3 #5 6 C19 #6 37 O4 #7 6 C20 #8 3
O5 #9 7 H1 #10 29 C1 #11 37 H2 #12 29
C2 #13 37 H3 #14 5 C3 #15 37 H4 #16 5
C4 #17 37 H5 #18 5 C5 #19 37 H6 #20 5
C6 #21 37 H7 #22 5 C7 #23 1 H8 #24 5
C8 #25 37 H9 #26 5 C9 #27 37 H10 #28 5
C10 #29 37 H11 #30 5 C11 #31 37 H12 #32 5
C12 #33 37 C13 #34 37 C14 #35 37 C15 #36 37
C16 #37 37
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C17 #2 CB O2 #3 OC=C C18 #4 CB
O3 #5 OC=C C19 #6 CB O4 #7 OC=O C20 #8 COO
O5 #9 O=CO H1 #10 HOCC C1 #11 CB H2 #12 HOCC
C2 #13 CB H3 #14 HC C3 #15 CB H4 #16 HC
C4 #17 CB H5 #18 HC C5 #19 CB H6 #20 HC
C6 #21 CB H7 #22 HC C7 #23 CR H8 #24 HC
C8 #25 CB H9 #26 HC C9 #27 CB H10 #28 HC
C10 #29 CB H11 #30 HC C11 #31 CB H12 #32 HC
C12 #33 CB C13 #34 CB C14 #35 CB C15 #36 CB
C16 #37 CB
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.532 C17 #2 -0.150 O2 #3 -0.532 C18 #4 -0.150
O3 #5 -0.165 C19 #6 -0.150 O4 #7 -0.430 C20 #8 0.634
O5 #9 -0.570 H1 #10 0.450 C1 #11 0.083 H2 #12 0.450
C2 #13 -0.150 H3 #14 0.150 C3 #15 0.083 H4 #16 0.150
C4 #17 -0.150 H5 #18 0.150 C5 #19 -0.150 H6 #20 0.150
C6 #21 -0.143 H7 #22 0.150 C7 #23 0.710 H8 #24 0.150
C8 #25 -0.143 H9 #26 0.150 C9 #27 -0.150 H10 #28 0.150
C10 #29 -0.150 H11 #30 0.150 C11 #31 0.083 H12 #32 0.150
C12 #33 -0.150 C13 #34 0.083 C14 #35 -0.143 C15 #36 0.086
C16 #37 -0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C17 #2 0.000 O2 #3 0.000 C18 #4 0.000
O3 #5 0.000 C19 #6 0.000 O4 #7 0.000 C20 #8 0.000
O5 #9 0.000 H1 #10 0.000 C1 #11 0.000 H2 #12 0.000
C2 #13 0.000 H3 #14 0.000 C3 #15 0.000 H4 #16 0.000
C4 #17 0.000 H5 #18 0.000 C5 #19 0.000 H6 #20 0.000
C6 #21 0.000 H7 #22 0.000 C7 #23 0.000 H8 #24 0.000
C8 #25 0.000 H9 #26 0.000 C9 #27 0.000 H10 #28 0.000
C10 #29 0.000 H11 #30 0.000 C11 #31 0.000 H12 #32 0.000
C12 #33 0.000 C13 #34 0.000 C14 #35 0.000 C15 #36 0.000
C16 #37 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 48.34575
Bond Stretching 4.83569
Angle Bending 16.38275
Out-of-Plane Bending 0.02393
Stretch-Bend -0.07304
Bond Torsion
Rotatable Bonds 0.01194
Ring Bonds 3.40380
Total Torsion 3.41573
Nonbonded
vdW Repulsion 105.62547
vdW Attraction -53.86211
Net vdW 51.76336
Electrostatic -28.00267
RMS gradient = 2.12E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 H1 #10 6 29 0 0.971 0.973 -0.002 0.001 7.839
O1 #1 C3 #15 6 37 0 1.363 1.376 -0.013 0.069 5.614
C17 #2 C18 #4 37 37 0 1.405 1.374 0.031 0.368 5.573
C17 #2 H10 #28 37 5 0 1.088 1.084 0.004 0.006 5.306
C17 #2 C16 #37 37 37 0 1.395 1.374 0.021 0.171 5.573
O2 #3 H2 #12 6 29 0 0.971 0.973 -0.002 0.001 7.839
O2 #3 C11 #31 6 37 0 1.363 1.376 -0.013 0.068 5.614
C18 #4 C19 #6 37 37 0 1.399 1.374 0.025 0.234 5.573
C18 #4 H11 #30 37 5 0 1.088 1.084 0.004 0.007 5.306
O3 #5 C1 #11 6 37 0 1.374 1.376 -0.002 0.001 5.614
O3 #5 C13 #34 6 37 0 1.374 1.376 -0.002 0.002 5.614
C19 #6 H12 #32 37 5 0 1.087 1.084 0.003 0.003 5.306
C19 #6 C14 #35 37 37 0 1.388 1.374 0.014 0.079 5.573
O4 #7 C20 #8 6 3 0 1.365 1.355 0.010 0.038 5.801
O4 #7 C7 #23 6 1 0 1.455 1.418 0.037 0.453 5.047
C20 #8 O5 #9 3 7 0 1.214 1.222 -0.008 0.057 12.950
C20 #8 C15 #36 3 37 1 1.455 1.457 -0.002 0.001 4.488
C1 #11 C2 #13 37 37 0 1.398 1.374 0.024 0.219 5.573
C1 #11 C6 #21 37 37 0 1.400 1.374 0.026 0.254 5.573
C2 #13 H3 #14 37 5 0 1.085 1.084 0.001 0.001 5.306
C2 #13 C3 #15 37 37 0 1.389 1.374 0.015 0.092 5.573
C3 #15 C4 #17 37 37 0 1.388 1.374 0.014 0.081 5.573
H4 #16 C4 #17 5 37 0 1.087 1.084 0.003 0.003 5.306
C4 #17 C5 #19 37 37 0 1.396 1.374 0.022 0.188 5.573
H5 #18 C5 #19 5 37 0 1.088 1.084 0.004 0.006 5.306
C5 #19 C6 #21 37 37 0 1.407 1.374 0.033 0.421 5.573
H6 #20 C9 #27 5 37 0 1.088 1.084 0.004 0.007 5.306
C6 #21 C7 #23 37 1 0 1.517 1.486 0.031 0.313 4.957
H7 #22 C10 #29 5 37 0 1.086 1.084 0.002 0.001 5.306
C7 #23 C8 #25 1 37 0 1.517 1.486 0.031 0.325 4.957
C7 #23 C14 #35 1 37 0 1.497 1.486 0.011 0.046 4.957
H8 #24 C12 #33 5 37 0 1.086 1.084 0.002 0.002 5.306
C8 #25 C9 #27 37 37 0 1.408 1.374 0.034 0.445 5.573
C8 #25 C13 #34 37 37 0 1.399 1.374 0.025 0.245 5.573
H9 #26 C16 #37 5 37 0 1.086 1.084 0.002 0.001 5.306
C9 #27 C10 #29 37 37 0 1.397 1.374 0.023 0.205 5.573
C10 #29 C11 #31 37 37 0 1.390 1.374 0.016 0.094 5.573
C11 #31 C12 #33 37 37 0 1.389 1.374 0.015 0.082 5.573
C12 #33 C13 #34 37 37 0 1.396 1.374 0.022 0.189 5.573
C14 #35 C15 #36 37 37 0 1.380 1.374 0.006 0.015 5.573
C15 #36 C16 #37 37 37 0 1.384 1.374 0.010 0.041 5.573
TOTAL BOND STRAIN ENERGY = 4.8357
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
H1 O1 #1 C3 29 6 37 0 108.813 105.409 3.404 0.180 0.726
C18 C17 #2 H10 37 37 5 0 119.696 120.571 -0.875 0.010 0.563
C18 C17 #2 C16 37 37 37 0 120.402 119.977 0.425 0.003 0.669
H10 C17 #2 C16 5 37 37 0 119.901 120.571 -0.670 0.006 0.563
H2 O2 #3 C11 29 6 37 0 108.791 105.409 3.382 0.178 0.726
C17 C18 #4 C19 37 37 37 0 120.765 119.977 0.788 0.009 0.669
C17 C18 #4 H11 37 37 5 0 119.547 120.571 -1.024 0.013 0.563
C19 C18 #4 H11 37 37 5 0 119.688 120.571 -0.883 0.010 0.563
C1 O3 #5 C13 37 6 37 0 118.059 108.967 9.092 2.481 1.462
C18 C19 #6 H12 37 37 5 0 120.410 120.571 -0.161 0.000 0.563
C18 C19 #6 C14 37 37 37 0 118.381 119.977 -1.596 0.038 0.669
H12 C19 #6 C14 5 37 37 0 121.208 120.571 0.637 0.005 0.563
C20 O4 #7 C7 3 6 1 0 112.352 108.055 4.297 0.362 0.923
O4 C20 #8 O5 6 3 7 0 126.568 124.425 2.143 0.115 1.155
O4 C20 #8 C15 6 3 37 1 107.077 102.881 4.196 0.303 0.808
O5 C20 #8 C15 7 3 37 1 126.354 119.968 6.386 0.627 0.734
O3 C1 #11 C2 6 37 37 0 115.802 116.495 -0.693 0.010 0.968
O3 C1 #11 C6 6 37 37 0 123.160 116.495 6.665 0.899 0.968
C2 C1 #11 C6 37 37 37 0 121.037 119.977 1.060 0.016 0.669
C1 C2 #13 H3 37 37 5 0 119.375 120.571 -1.196 0.018 0.563
C1 C2 #13 C3 37 37 37 0 119.417 119.977 -0.560 0.005 0.669
H3 C2 #13 C3 5 37 37 0 121.207 120.571 0.636 0.005 0.563
O1 C3 #15 C2 6 37 37 0 121.510 116.495 5.015 0.515 0.968
O1 C3 #15 C4 6 37 37 0 117.765 116.495 1.270 0.034 0.968
C2 C3 #15 C4 37 37 37 0 120.725 119.977 0.748 0.008 0.669
C3 C4 #17 H4 37 37 5 0 120.009 120.571 -0.562 0.004 0.563
C3 C4 #17 C5 37 37 37 0 119.758 119.977 -0.219 0.001 0.669
H4 C4 #17 C5 5 37 37 0 120.233 120.571 -0.338 0.001 0.563
C4 C5 #19 H5 37 37 5 0 118.567 120.571 -2.004 0.050 0.563
C4 C5 #19 C6 37 37 37 0 120.618 119.977 0.641 0.006 0.669
H5 C5 #19 C6 5 37 37 0 120.815 120.571 0.244 0.001 0.563
C1 C6 #21 C5 37 37 37 0 118.441 119.977 -1.536 0.035 0.669
C1 C6 #21 C7 37 37 1 0 119.063 120.419 -1.356 0.033 0.803
C5 C6 #21 C7 37 37 1 0 122.452 120.419 2.033 0.072 0.803
O4 C7 #23 C6 6 1 37 0 108.642 107.978 0.664 0.008 0.878
O4 C7 #23 C8 6 1 37 0 108.500 107.978 0.522 0.005 0.878
O4 C7 #23 C14 6 1 37 0 102.533 107.978 -5.445 0.592 0.878
C6 C7 #23 C8 37 1 37 0 111.984 111.315 0.669 0.010 0.986
C6 C7 #23 C14 37 1 37 0 112.330 111.315 1.015 0.022 0.986
C8 C7 #23 C14 37 1 37 0 112.301 111.315 0.986 0.021 0.986
C7 C8 #25 C9 1 37 37 0 122.460 120.419 2.041 0.072 0.803
C7 C8 #25 C13 1 37 37 0 119.017 120.419 -1.402 0.035 0.803
C9 C8 #25 C13 37 37 37 0 118.482 119.977 -1.495 0.033 0.669
H6 C9 #27 C8 5 37 37 0 120.567 120.571 -0.004 0.000 0.563
H6 C9 #27 C10 5 37 37 0 118.636 120.571 -1.935 0.047 0.563
C8 C9 #27 C10 37 37 37 0 120.797 119.977 0.820 0.010 0.669
H7 C10 #29 C9 5 37 37 0 119.268 120.571 -1.303 0.021 0.563
H7 C10 #29 C11 5 37 37 0 121.300 120.571 0.729 0.007 0.563
C9 C10 #29 C11 37 37 37 0 119.432 119.977 -0.545 0.004 0.669
O2 C11 #31 C10 6 37 37 0 121.418 116.495 4.923 0.497 0.968
O2 C11 #31 C12 6 37 37 0 117.816 116.495 1.321 0.037 0.968
C10 C11 #31 C12 37 37 37 0 120.766 119.977 0.789 0.009 0.669
H8 C12 #33 C11 5 37 37 0 119.933 120.571 -0.638 0.005 0.563
H8 C12 #33 C13 5 37 37 0 120.357 120.571 -0.214 0.001 0.563
C11 C12 #33 C13 37 37 37 0 119.707 119.977 -0.270 0.001 0.669
O3 C13 #34 C8 6 37 37 0 123.226 116.495 6.731 0.916 0.968
O3 C13 #34 C12 6 37 37 0 115.963 116.495 -0.532 0.006 0.968
C8 C13 #34 C12 37 37 37 0 120.810 119.977 0.833 0.010 0.669
C19 C14 #35 C7 37 37 1 0 130.740 120.419 10.321 1.740 0.803
C19 C14 #35 C15 37 37 37 0 120.133 119.977 0.156 0.000 0.669
C7 C14 #35 C15 1 37 37 0 109.126 120.419 -11.293 2.422 0.803
C20 C15 #36 C14 3 37 37 1 108.911 114.475 -5.564 0.563 0.798
C20 C15 #36 C16 3 37 37 1 128.309 114.475 13.834 3.024 0.798
C14 C15 #36 C16 37 37 37 0 122.781 119.977 2.804 0.113 0.669
C17 C16 #37 H9 37 37 5 0 121.427 120.571 0.856 0.009 0.563
C17 C16 #37 C15 37 37 37 0 117.537 119.977 -2.440 0.089 0.669
H9 C16 #37 C15 5 37 37 0 121.037 120.571 0.466 0.003 0.563
TOTAL ANGLE STRAIN ENERGY = 16.3827
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
H1 O1 #1 C3 29 6 37 0 108.813 3.404 -0.002 -0.002 0.130
C3 O1 #1 H1 37 6 29 0 108.813 3.404 -0.013 -0.027 0.241
C18 C17 #2 H10 37 37 5 0 119.696 -0.875 0.031 -0.017 0.250
H10 C17 #2 C18 5 37 37 0 119.696 -0.875 0.004 -0.002 0.279
C18 C17 #2 C16 37 37 37 0 120.402 0.425 0.031 -0.014 -0.411
C16 C17 #2 C18 37 37 37 0 120.402 0.425 0.021 -0.009 -0.411
H10 C17 #2 C16 5 37 37 0 119.901 -0.670 0.004 -0.002 0.279
C16 C17 #2 H10 37 37 5 0 119.901 -0.670 0.021 -0.009 0.250
H2 O2 #3 C11 29 6 37 0 108.791 3.382 -0.002 -0.002 0.130
C11 O2 #3 H2 37 6 29 0 108.791 3.382 -0.013 -0.026 0.241
C17 C18 #4 C19 37 37 37 0 120.765 0.788 0.031 -0.025 -0.411
C19 C18 #4 C17 37 37 37 0 120.765 0.788 0.025 -0.020 -0.411
C17 C18 #4 H11 37 37 5 0 119.547 -1.024 0.031 -0.020 0.250
H11 C18 #4 C17 5 37 37 0 119.547 -1.024 0.004 -0.003 0.279
C19 C18 #4 H11 37 37 5 0 119.688 -0.883 0.025 -0.014 0.250
H11 C18 #4 C19 5 37 37 0 119.688 -0.883 0.004 -0.003 0.279
C1 O3 #5 C13 37 6 37 0 118.059 9.092 -0.002 -0.010 0.300
C13 O3 #5 C1 37 6 37 0 118.059 9.092 -0.002 -0.014 0.300
C18 C19 #6 H12 37 37 5 0 120.410 -0.161 0.025 -0.002 0.250
H12 C19 #6 C18 5 37 37 0 120.410 -0.161 0.003 0.000 0.279
C18 C19 #6 C14 37 37 37 0 118.381 -1.596 0.025 0.041 -0.411
C14 C19 #6 C18 37 37 37 0 118.381 -1.596 0.014 0.023 -0.411
H12 C19 #6 C14 5 37 37 0 121.208 0.637 0.003 0.001 0.279
C14 C19 #6 H12 37 37 5 0 121.208 0.637 0.014 0.006 0.250
C20 O4 #7 C7 3 6 1 0 112.352 4.297 0.010 0.026 0.252
C7 O4 #7 C20 1 6 3 0 112.352 4.297 0.037 -0.060 -0.153
O4 C20 #8 O5 6 3 7 0 126.568 2.143 0.010 0.026 0.494
O5 C20 #8 O4 7 3 6 0 126.568 2.143 -0.008 -0.024 0.578
O4 C20 #8 C15 6 3 37 2 107.077 4.196 0.010 0.036 0.350
C15 C20 #8 O4 37 3 6 2 107.077 4.196 -0.002 -0.004 0.175
O5 C20 #8 C15 7 3 37 2 126.354 6.386 -0.008 -0.088 0.707
C15 C20 #8 O5 37 3 7 2 126.354 6.386 -0.002 0.000 0.007
O3 C1 #11 C2 6 37 37 0 115.802 -0.693 -0.002 0.002 0.830
C2 C1 #11 O3 37 37 6 0 115.802 -0.693 0.024 -0.014 0.339
O3 C1 #11 C6 6 37 37 0 123.160 6.665 -0.002 -0.021 0.830
C6 C1 #11 O3 37 37 6 0 123.160 6.665 0.026 0.147 0.339
C2 C1 #11 C6 37 37 37 0 121.037 1.060 0.024 -0.026 -0.411
C6 C1 #11 C2 37 37 37 0 121.037 1.060 0.026 -0.028 -0.411
C1 C2 #13 H3 37 37 5 0 119.375 -1.196 0.024 -0.018 0.250
H3 C2 #13 C1 5 37 37 0 119.375 -1.196 0.001 -0.001 0.279
C1 C2 #13 C3 37 37 37 0 119.417 -0.560 0.024 0.014 -0.411
C3 C2 #13 C1 37 37 37 0 119.417 -0.560 0.015 0.009 -0.411
H3 C2 #13 C3 5 37 37 0 121.207 0.636 0.001 0.001 0.279
C3 C2 #13 H3 37 37 5 0 121.207 0.636 0.015 0.006 0.250
O1 C3 #15 C2 6 37 37 0 121.510 5.015 -0.013 -0.135 0.830
C2 C3 #15 O1 37 37 6 0 121.510 5.015 0.015 0.066 0.339
O1 C3 #15 C4 6 37 37 0 117.765 1.270 -0.013 -0.034 0.830
C4 C3 #15 O1 37 37 6 0 117.765 1.270 0.014 0.016 0.339
C2 C3 #15 C4 37 37 37 0 120.725 0.748 0.015 -0.012 -0.411
C4 C3 #15 C2 37 37 37 0 120.725 0.748 0.014 -0.011 -0.411
C3 C4 #17 H4 37 37 5 0 120.009 -0.562 0.014 -0.005 0.250
H4 C4 #17 C3 5 37 37 0 120.009 -0.562 0.003 -0.001 0.279
C3 C4 #17 C5 37 37 37 0 119.758 -0.219 0.014 0.003 -0.411
C5 C4 #17 C3 37 37 37 0 119.758 -0.219 0.022 0.005 -0.411
H4 C4 #17 C5 5 37 37 0 120.233 -0.338 0.003 -0.001 0.279
C5 C4 #17 H4 37 37 5 0 120.233 -0.338 0.022 -0.005 0.250
C4 C5 #19 H5 37 37 5 0 118.567 -2.004 0.022 -0.028 0.250
H5 C5 #19 C4 5 37 37 0 118.567 -2.004 0.004 -0.006 0.279
C4 C5 #19 C6 37 37 37 0 120.618 0.641 0.022 -0.015 -0.411
C6 C5 #19 C4 37 37 37 0 120.618 0.641 0.033 -0.022 -0.411
H5 C5 #19 C6 5 37 37 0 120.815 0.244 0.004 0.001 0.279
C6 C5 #19 H5 37 37 5 0 120.815 0.244 0.033 0.005 0.250
C1 C6 #21 C5 37 37 37 0 118.441 -1.536 0.026 0.041 -0.411
C5 C6 #21 C1 37 37 37 0 118.441 -1.536 0.033 0.053 -0.411
C1 C6 #21 C7 37 37 1 0 119.063 -1.356 0.026 -0.027 0.311
C7 C6 #21 C1 1 37 37 0 119.063 -1.356 0.031 -0.050 0.485
C5 C6 #21 C7 37 37 1 0 122.452 2.033 0.033 0.053 0.311
C7 C6 #21 C5 1 37 37 0 122.452 2.033 0.031 0.076 0.485
O4 C7 #23 C6 6 1 37 0 108.642 0.664 0.037 0.019 0.310
C6 C7 #23 O4 37 1 6 0 108.642 0.664 0.031 0.008 0.160
O4 C7 #23 C8 6 1 37 0 108.500 0.522 0.037 0.015 0.310
C8 C7 #23 O4 37 1 6 0 108.500 0.522 0.031 0.007 0.160
O4 C7 #23 C14 6 1 37 0 102.533 -5.445 0.037 -0.155 0.310
C14 C7 #23 O4 37 1 6 0 102.533 -5.445 0.011 -0.025 0.160
C6 C7 #23 C8 37 1 37 0 111.984 0.669 0.031 0.015 0.300
C8 C7 #23 C6 37 1 37 0 111.984 0.669 0.031 0.016 0.300
C6 C7 #23 C14 37 1 37 0 112.330 1.015 0.031 0.023 0.300
C14 C7 #23 C6 37 1 37 0 112.330 1.015 0.011 0.009 0.300
C8 C7 #23 C14 37 1 37 0 112.301 0.986 0.031 0.023 0.300
C14 C7 #23 C8 37 1 37 0 112.301 0.986 0.011 0.008 0.300
C7 C8 #25 C9 1 37 37 0 122.460 2.041 0.031 0.077 0.485
C9 C8 #25 C7 37 37 1 0 122.460 2.041 0.034 0.055 0.311
C7 C8 #25 C13 1 37 37 0 119.017 -1.402 0.031 -0.053 0.485
C13 C8 #25 C7 37 37 1 0 119.017 -1.402 0.025 -0.028 0.311
C9 C8 #25 C13 37 37 37 0 118.482 -1.495 0.034 0.053 -0.411
C13 C8 #25 C9 37 37 37 0 118.482 -1.495 0.025 0.039 -0.411
H6 C9 #27 C8 5 37 37 0 120.567 -0.004 0.004 0.000 0.279
C8 C9 #27 H6 37 37 5 0 120.567 -0.004 0.034 0.000 0.250
H6 C9 #27 C10 5 37 37 0 118.636 -1.935 0.004 -0.006 0.279
C10 C9 #27 H6 37 37 5 0 118.636 -1.935 0.023 -0.028 0.250
C8 C9 #27 C10 37 37 37 0 120.797 0.820 0.034 -0.029 -0.411
C10 C9 #27 C8 37 37 37 0 120.797 0.820 0.023 -0.020 -0.411
H7 C10 #29 C9 5 37 37 0 119.268 -1.303 0.002 -0.002 0.279
C9 C10 #29 H7 37 37 5 0 119.268 -1.303 0.023 -0.019 0.250
H7 C10 #29 C11 5 37 37 0 121.300 0.729 0.002 0.001 0.279
C11 C10 #29 H7 37 37 5 0 121.300 0.729 0.016 0.007 0.250
C9 C10 #29 C11 37 37 37 0 119.432 -0.545 0.023 0.013 -0.411
C11 C10 #29 C9 37 37 37 0 119.432 -0.545 0.016 0.009 -0.411
O2 C11 #31 C10 6 37 37 0 121.418 4.923 -0.013 -0.132 0.830
C10 C11 #31 O2 37 37 6 0 121.418 4.923 0.016 0.065 0.339
O2 C11 #31 C12 6 37 37 0 117.816 1.321 -0.013 -0.035 0.830
C12 C11 #31 O2 37 37 6 0 117.816 1.321 0.015 0.016 0.339
C10 C11 #31 C12 37 37 37 0 120.766 0.789 0.016 -0.013 -0.411
C12 C11 #31 C10 37 37 37 0 120.766 0.789 0.015 -0.012 -0.411
H8 C12 #33 C11 5 37 37 0 119.933 -0.638 0.002 -0.001 0.279
C11 C12 #33 H8 37 37 5 0 119.933 -0.638 0.015 -0.006 0.250
H8 C12 #33 C13 5 37 37 0 120.357 -0.214 0.002 0.000 0.279
C13 C12 #33 H8 37 37 5 0 120.357 -0.214 0.022 -0.003 0.250
C11 C12 #33 C13 37 37 37 0 119.707 -0.270 0.015 0.004 -0.411
C13 C12 #33 C11 37 37 37 0 119.707 -0.270 0.022 0.006 -0.411
O3 C13 #34 C8 6 37 37 0 123.226 6.731 -0.002 -0.029 0.830
C8 C13 #34 O3 37 37 6 0 123.226 6.731 0.025 0.145 0.339
O3 C13 #34 C12 6 37 37 0 115.963 -0.532 -0.002 0.002 0.830
C12 C13 #34 O3 37 37 6 0 115.963 -0.532 0.022 -0.010 0.339
C8 C13 #34 C12 37 37 37 0 120.810 0.833 0.025 -0.022 -0.411
C12 C13 #34 C8 37 37 37 0 120.810 0.833 0.022 -0.019 -0.411
C19 C14 #35 C7 37 37 1 0 130.740 10.321 0.014 0.115 0.311
C7 C14 #35 C19 1 37 37 0 130.740 10.321 0.011 0.144 0.485
C19 C14 #35 C15 37 37 37 0 120.133 0.156 0.014 -0.002 -0.411
C15 C14 #35 C19 37 37 37 0 120.133 0.156 0.006 -0.001 -0.411
C7 C14 #35 C15 1 37 37 0 109.126 -11.293 0.011 -0.157 0.485
C15 C14 #35 C7 37 37 1 0 109.126 -11.293 0.006 -0.055 0.311
C20 C15 #36 C14 3 37 37 1 108.911 -5.564 -0.002 0.005 0.179
C14 C15 #36 C20 37 37 3 1 108.911 -5.564 0.006 -0.019 0.217
C20 C15 #36 C16 3 37 37 1 128.309 13.834 -0.002 -0.013 0.179
C16 C15 #36 C20 37 37 3 1 128.309 13.834 0.010 0.077 0.217
C14 C15 #36 C16 37 37 37 0 122.781 2.804 0.006 -0.018 -0.411
C16 C15 #36 C14 37 37 37 0 122.781 2.804 0.010 -0.029 -0.411
C17 C16 #37 H9 37 37 5 0 121.427 0.856 0.021 0.011 0.250
H9 C16 #37 C17 5 37 37 0 121.427 0.856 0.002 0.001 0.279
C17 C16 #37 C15 37 37 37 0 117.537 -2.440 0.021 0.053 -0.411
C15 C16 #37 C17 37 37 37 0 117.537 -2.440 0.010 0.026 -0.411
H9 C16 #37 C15 5 37 37 0 121.037 0.466 0.002 0.001 0.279
C15 C16 #37 H9 37 37 5 0 121.037 0.466 0.010 0.003 0.250
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0730
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C18 C17 H10 C16 #37 37 37 5 37 0.000 0.000 0.015
C18 C17 C16 H10 #28 37 37 37 5 0.000 0.000 0.015
H10 C17 C16 C18 #4 5 37 37 37 0.000 0.000 0.015
C17 C18 C19 H11 #30 37 37 37 5 0.000 0.000 0.015
C17 C18 H11 C19 #6 37 37 5 37 0.000 0.000 0.015
C19 C18 H11 C17 #2 37 37 5 37 0.000 0.000 0.015
C18 C19 H12 C14 #35 37 37 5 37 0.000 0.000 0.015
C18 C19 C14 H12 #32 37 37 37 5 0.000 0.000 0.015
H12 C19 C14 C18 #4 5 37 37 37 0.000 0.000 0.015
O4 C20 O5 C15 #36 6 3 7 37 -0.267 0.000 0.127
O4 C20 C15 O5 #9 6 3 37 7 0.225 0.000 0.127
O5 C20 C15 O4 #7 7 3 37 6 -0.266 0.000 0.127
O3 C1 C2 C6 #21 6 37 37 37 0.343 0.000 0.048
O3 C1 C6 C2 #13 6 37 37 37 -0.369 0.000 0.048
C2 C1 C6 O3 #5 37 37 37 6 0.361 0.000 0.048
C1 C2 H3 C3 #15 37 37 5 37 -0.358 0.000 0.015
C1 C2 C3 H3 #14 37 37 37 5 0.358 0.000 0.015
H3 C2 C3 C1 #11 5 37 37 37 -0.364 0.000 0.015
O1 C3 C2 C4 #17 6 37 37 37 0.000 0.000 0.048
O1 C3 C4 C2 #13 6 37 37 37 0.000 0.000 0.048
C2 C3 C4 O1 #1 37 37 37 6 0.000 0.000 0.048
C3 C4 H4 C5 #19 37 37 5 37 0.085 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 -0.085 0.000 0.015
H4 C4 C5 C3 #15 5 37 37 37 0.085 0.000 0.015
C4 C5 H5 C6 #21 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015
H5 C5 C6 C4 #17 5 37 37 37 0.000 0.000 0.015
C1 C6 C5 C7 #23 37 37 37 1 2.049 0.004 0.040
C1 C6 C7 C5 #19 37 37 1 37 -2.061 0.004 0.040
C5 C6 C7 C1 #11 37 37 1 37 2.135 0.004 0.040
C7 C8 C9 C13 #34 1 37 37 37 2.085 0.004 0.040
C7 C8 C13 C9 #27 1 37 37 37 -2.012 0.004 0.040
C9 C8 C13 C7 #23 37 37 37 1 2.002 0.004 0.040
H6 C9 C8 C10 #29 5 37 37 37 0.000 0.000 0.015
H6 C9 C10 C8 #25 5 37 37 37 0.000 0.000 0.015
C8 C9 C10 H6 #20 37 37 37 5 0.000 0.000 0.015
H7 C10 C9 C11 #31 5 37 37 37 -0.186 0.000 0.015
H7 C10 C11 C9 #27 5 37 37 37 0.190 0.000 0.015
C9 C10 C11 H7 #22 37 37 37 5 -0.186 0.000 0.015
O2 C11 C10 C12 #33 6 37 37 37 0.060 0.000 0.048
O2 C11 C12 C10 #29 6 37 37 37 -0.058 0.000 0.048
C10 C11 C12 O2 #3 37 37 37 6 0.060 0.000 0.048
H8 C12 C11 C13 #34 5 37 37 37 0.502 0.000 0.015
H8 C12 C13 C11 #31 5 37 37 37 -0.504 0.000 0.015
C11 C12 C13 H8 #24 37 37 37 5 0.501 0.000 0.015
O3 C13 C8 C12 #33 6 37 37 37 0.292 0.000 0.048
O3 C13 C12 C8 #25 6 37 37 37 -0.272 0.000 0.048
C8 C13 C12 O3 #5 37 37 37 6 0.285 0.000 0.048
C19 C14 C7 C15 #36 37 37 1 37 0.000 0.000 0.040
C19 C14 C15 C7 #23 37 37 37 1 0.000 0.000 0.040
C7 C14 C15 C19 #6 1 37 37 37 0.000 0.000 0.040
C20 C15 C14 C16 #37 3 37 37 37 0.077 0.000 0.027
C20 C15 C16 C14 #35 3 37 37 37 -0.093 0.000 0.027
C14 C15 C16 C20 #8 37 37 37 3 0.087 0.000 0.027
C17 C16 H9 C15 #36 37 37 5 37 0.000 0.000 0.015
C17 C16 C15 H9 #26 37 37 37 5 0.000 0.000 0.015
H9 C16 C15 C17 #2 5 37 37 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0239
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C3 #15 C2 #13 C1 6 37 37 37 0 -179.752 0.000 0.000 7.000 0.000
O1 C3 #15 C2 #13 H3 6 37 37 5 0 -0.170 0.000 0.000 7.000 0.000
O1 C3 #15 C4 #17 H4 6 37 37 5 0 0.113 0.000 0.000 7.000 0.000
O1 C3 #15 C4 #17 C5 6 37 37 37 0 -179.790 0.000 0.000 7.000 0.000
C17 C18 #4 C19 #6 H12 37 37 37 5 0 179.965 0.000 0.000 7.000 0.000
C17 C18 #4 C19 #6 C14 37 37 37 37 0 0.015 0.000 0.000 7.000 0.000
C17 C16 #37 C15 #36 C20 37 37 37 3 0 179.903 0.000 0.000 7.000 0.000
C17 C16 #37 C15 #36 C14 37 37 37 37 0 0.014 0.000 0.000 7.000 0.000
O2 C11 #31 C10 #29 H7 6 37 37 5 0 -0.063 0.000 0.000 7.000 0.000
O2 C11 #31 C10 #29 C9 6 37 37 37 0 179.719 0.000 0.000 7.000 0.000
O2 C11 #31 C12 #33 H8 6 37 37 5 0 0.242 0.000 0.000 7.000 0.000
O2 C11 #31 C12 #33 C13 6 37 37 37 0 179.664 0.000 0.000 7.000 0.000
C18 C17 #2 C16 #37 H9 37 37 37 5 0 -179.977 0.000 0.000 7.000 0.000
C18 C17 #2 C16 #37 C15 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000
C18 C19 #6 C14 #35 C7 37 37 37 1 0 179.970 0.000 0.000 7.000 0.000
C18 C19 #6 C14 #35 C15 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
O3 C1 #11 C2 #13 H3 6 37 37 5 0 0.107 0.000 0.000 7.000 0.000
O3 C1 #11 C2 #13 C3 6 37 37 37 0 179.697 0.000 0.000 7.000 0.000
O3 C1 #11 C6 #21 C5 6 37 37 37 0 -179.713 0.000 0.000 7.000 0.000
O3 C1 #11 C6 #21 C7 6 37 37 1 0 2.631 0.015 0.000 7.000 0.000
O3 C13 #34 C8 #25 C7 6 37 37 1 0 -2.838 0.017 0.000 7.000 0.000
O3 C13 #34 C8 #25 C9 6 37 37 37 0 179.452 0.001 0.000 7.000 0.000
O3 C13 #34 C12 #33 H8 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000
O3 C13 #34 C12 #33 C11 6 37 37 37 0 -179.416 0.001 0.000 7.000 0.000
C19 C18 #4 C17 #2 H10 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000
C19 C18 #4 C17 #2 C16 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C19 C14 #35 C7 #23 O4 37 37 1 6 0 179.980 0.000 0.000 0.000 0.150
C19 C14 #35 C7 #23 C6 37 37 1 37 0 -63.577 0.002 0.000 0.000 0.200
C19 C14 #35 C7 #23 C8 37 37 1 37 0 63.715 0.002 0.000 0.000 0.200
C19 C14 #35 C15 #36 C20 37 37 37 3 0 -179.904 0.000 0.000 7.000 0.000
C19 C14 #35 C15 #36 C16 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
O4 C20 #8 C15 #36 C14 6 3 37 37 1 -0.142 0.000 0.000 1.743 0.000
O4 C20 #8 C15 #36 C16 6 3 37 37 1 179.957 0.000 0.000 1.743 0.000
O4 C7 #23 C6 #21 C1 6 1 37 37 0 -139.976 0.113 0.000 0.000 0.150
O4 C7 #23 C6 #21 C5 6 1 37 37 0 42.466 0.029 0.000 0.000 0.150
O4 C7 #23 C8 #25 C9 6 1 37 37 0 -42.229 0.030 0.000 0.000 0.150
O4 C7 #23 C8 #25 C13 6 1 37 37 0 140.156 0.112 0.000 0.000 0.150
O4 C7 #23 C14 #35 C15 6 1 37 37 5 -0.031 0.000 0.000 0.000 0.000
C20 O4 #7 C7 #23 C6 3 6 1 37 0 -119.123 0.200 0.000 0.000 0.200
C20 O4 #7 C7 #23 C8 3 6 1 37 0 118.906 0.200 0.000 0.000 0.200
C20 O4 #7 C7 #23 C14 3 6 1 37 5 -0.061 0.400 0.000 -0.200 0.400
C20 C15 #36 C14 #35 C7 3 37 37 1 5 0.106 0.000 0.000 6.000 0.000
C20 C15 #36 C16 #37 H9 3 37 37 5 0 -0.136 0.000 0.000 7.000 0.000
O5 C20 #8 O4 #7 C7 7 3 6 1 0 -179.596 0.000 0.682 7.184 -0.935
O5 C20 #8 C15 #36 C14 7 3 37 37 1 179.579 0.000 0.000 2.256 0.000
O5 C20 #8 C15 #36 C16 7 3 37 37 1 -0.322 0.000 0.000 2.256 0.000
H1 O1 #1 C3 #15 C2 29 6 37 37 0 1.892 0.003 0.000 2.801 0.000
H1 O1 #1 C3 #15 C4 29 6 37 37 0 -178.073 0.003 0.000 2.801 0.000
C1 O3 #5 C13 #34 C8 37 6 37 37 0 -16.451 0.257 0.000 3.200 0.000
C1 O3 #5 C13 #34 C12 37 6 37 37 0 163.874 0.247 0.000 3.200 0.000
C1 C2 #13 C3 #15 C4 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000
C1 C6 #21 C5 #19 C4 37 37 37 37 0 -0.253 0.000 0.000 7.000 0.000
C1 C6 #21 C5 #19 H5 37 37 37 5 0 179.809 0.000 0.000 7.000 0.000
C1 C6 #21 C7 #23 C8 37 37 1 37 0 -20.153 0.149 0.000 0.000 0.200
C1 C6 #21 C7 #23 C14 37 37 1 37 0 107.308 0.179 0.000 0.000 0.200
H2 O2 #3 C11 #31 C10 29 6 37 37 0 1.796 0.003 0.000 2.801 0.000
H2 O2 #3 C11 #31 C12 29 6 37 37 0 -178.136 0.003 0.000 2.801 0.000
C2 C1 #11 O3 #5 C13 37 37 6 37 0 -163.853 0.247 0.000 3.200 0.000
C2 C1 #11 C6 #21 C5 37 37 37 37 0 0.718 0.001 0.000 7.000 0.000
C2 C1 #11 C6 #21 C7 37 37 37 1 0 -176.938 0.020 0.000 7.000 0.000
C2 C3 #15 C4 #17 H4 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000
C2 C3 #15 C4 #17 C5 37 37 37 37 0 0.244 0.000 0.000 7.000 0.000
H3 C2 #13 C1 #11 C6 5 37 37 37 0 179.707 0.000 0.000 7.000 0.000
H3 C2 #13 C3 #15 C4 5 37 37 37 0 179.795 0.000 0.000 7.000 0.000
C3 C2 #13 C1 #11 C6 37 37 37 37 0 -0.704 0.001 0.000 7.000 0.000
C3 C4 #17 C5 #19 H5 37 37 37 5 0 179.717 0.000 0.000 7.000 0.000
C3 C4 #17 C5 #19 C6 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000
H4 C4 #17 C5 #19 H5 5 37 37 5 0 -0.185 0.000 0.000 7.000 0.000
H4 C4 #17 C5 #19 C6 5 37 37 37 0 179.876 0.000 0.000 7.000 0.000
C4 C5 #19 C6 #21 C7 37 37 37 1 0 177.319 0.015 0.000 7.000 0.000
H5 C5 #19 C6 #21 C7 5 37 37 1 0 -2.619 0.015 0.000 7.000 0.000
C5 C6 #21 C7 #23 C8 37 37 1 37 0 162.290 0.040 0.000 0.000 0.200
C5 C6 #21 C7 #23 C14 37 37 1 37 0 -70.249 0.014 0.000 0.000 0.200
H6 C9 #27 C8 #25 C7 5 37 37 1 0 2.625 0.015 0.000 7.000 0.000
H6 C9 #27 C8 #25 C13 5 37 37 37 0 -179.748 0.000 0.000 7.000 0.000
H6 C9 #27 C10 #29 H7 5 37 37 5 0 0.148 0.000 0.000 7.000 0.000
H6 C9 #27 C10 #29 C11 5 37 37 37 0 -179.639 0.000 0.000 7.000 0.000
C6 C1 #11 O3 #5 C13 37 37 6 37 0 16.557 0.260 0.000 3.200 0.000
C6 C7 #23 C8 #25 C9 37 1 37 37 0 -162.135 0.041 0.000 0.000 0.200
C6 C7 #23 C8 #25 C13 37 1 37 37 0 20.250 0.149 0.000 0.000 0.200
C6 C7 #23 C14 #35 C15 37 1 37 37 0 116.412 0.198 0.000 0.000 0.200
H7 C10 #29 C9 #27 C8 5 37 37 37 0 -179.861 0.000 0.000 7.000 0.000
H7 C10 #29 C11 #31 C12 5 37 37 37 0 179.867 0.000 0.000 7.000 0.000
C7 O4 #7 C20 #8 C15 1 6 3 37 2 0.125 0.000 0.000 5.500 0.000
C7 C8 #25 C9 #27 C10 1 37 37 37 0 -177.366 0.015 0.000 7.000 0.000
C7 C8 #25 C13 #34 C12 1 37 37 37 0 176.822 0.022 0.000 7.000 0.000
C7 C14 #35 C19 #6 H12 1 37 37 5 0 0.021 0.000 0.000 7.000 0.000
C7 C14 #35 C15 #36 C16 1 37 37 37 0 -179.987 0.000 0.000 7.000 0.000
H8 C12 #33 C11 #31 C10 5 37 37 37 0 -179.690 0.000 0.000 7.000 0.000
H8 C12 #33 C13 #34 C8 5 37 37 37 0 -179.680 0.000 0.000 7.000 0.000
C8 C7 #23 C14 #35 C15 37 1 37 37 0 -116.296 0.198 0.000 0.000 0.200
C8 C9 #27 C10 #29 C11 37 37 37 37 0 0.352 0.000 0.000 7.000 0.000
C8 C13 #34 C12 #33 C11 37 37 37 37 0 0.900 0.002 0.000 7.000 0.000
H9 C16 #37 C17 #2 H10 5 37 37 5 0 -0.020 0.000 0.000 7.000 0.000
H9 C16 #37 C15 #36 C14 5 37 37 37 0 179.975 0.000 0.000 7.000 0.000
C9 C8 #25 C7 #23 C14 37 37 1 37 0 70.388 0.014 0.000 0.000 0.200
C9 C8 #25 C13 #34 C12 37 37 37 37 0 -0.889 0.002 0.000 7.000 0.000
C9 C10 #29 C11 #31 C12 37 37 37 37 0 -0.352 0.000 0.000 7.000 0.000
H10 C17 #2 C18 #4 H11 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H10 C17 #2 C16 #37 C15 5 37 37 37 0 179.941 0.000 0.000 7.000 0.000
C10 C9 #27 C8 #25 C13 37 37 37 37 0 0.261 0.000 0.000 7.000 0.000
C10 C11 #31 C12 #33 C13 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000
H11 C18 #4 C17 #2 C16 5 37 37 37 0 179.958 0.000 0.000 7.000 0.000
H11 C18 #4 C19 #6 H12 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000
H11 C18 #4 C19 #6 C14 5 37 37 37 0 -179.940 0.000 0.000 7.000 0.000
H12 C19 #6 C14 #35 C15 5 37 37 37 0 -179.968 0.000 0.000 7.000 0.000
C13 C8 #25 C7 #23 C14 37 37 1 37 0 -107.227 0.178 0.000 0.000 0.200
TOTAL TORSION STRAIN ENERGY = 3.4157
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.773 51.763 105.625 -53.862 -28.003 0.012
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C19 #6 O3 #5 4.015 -0.062 0.048 -0.110 2.022 3.936 0.063
O4 #7 O3 #5 4.123 -0.047 0.011 -0.058 5.647 3.558 0.076
O4 #7 C19 #6 3.675 -0.047 0.149 -0.196 4.313 3.936 0.063
C20 #8 C17 #2 3.775 -0.042 0.186 -0.228 -6.191 4.095 0.067
C20 #8 C18 #4 4.185 -0.065 0.051 -0.116 -7.454 4.095 0.067
C20 #8 C19 #6 3.624 0.008 0.304 -0.297 -6.444 4.095 0.067
O5 #9 C17 #2 4.406 -0.043 0.013 -0.056 6.372 3.916 0.061
C1 #11 O1 #1 3.666 -0.046 0.153 -0.199 -2.944 3.936 0.063
C1 #11 C19 #6 3.855 -0.040 0.195 -0.235 -1.052 4.193 0.068
C1 #11 O4 #7 3.614 -0.036 0.182 -0.219 -2.411 3.936 0.063
C1 #11 C20 #8 4.691 -0.043 0.011 -0.055 3.662 4.095 0.067
C2 #13 H1 #10 2.417 0.942 1.513 -0.571 -6.813 3.403 0.031
H3 #14 O1 #1 2.674 0.191 0.481 -0.290 -7.302 3.325 0.035
H3 #14 O3 #5 2.545 0.416 0.815 -0.399 -2.375 3.325 0.035
H3 #14 H1 #10 2.268 0.095 0.259 -0.163 9.671 2.792 0.021
C3 #15 O3 #5 3.628 -0.039 0.174 -0.213 -0.922 3.936 0.063
H4 #16 O1 #1 2.581 0.340 0.705 -0.365 -7.562 3.325 0.035
H4 #16 C1 #11 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025
H4 #16 C2 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
C4 #17 O3 #5 4.158 -0.057 0.031 -0.088 1.953 3.936 0.063
C4 #17 O4 #7 4.249 -0.053 0.023 -0.076 4.982 3.936 0.063
C4 #17 H1 #10 3.164 -0.022 0.078 -0.101 -5.231 3.403 0.031
C4 #17 C1 #11 2.785 4.091 5.983 -1.892 -1.087 4.193 0.068
C4 #17 H3 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #18 O4 #7 2.673 0.192 0.483 -0.291 -7.865 3.325 0.035
H5 #18 C20 #8 3.014 0.080 0.265 -0.185 10.304 3.633 0.027
H5 #18 C1 #11 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025
H5 #18 C2 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #18 C3 #15 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025
H5 #18 H4 #16 2.464 0.063 0.208 -0.145 2.229 2.970 0.022
C5 #19 O1 #1 3.637 -0.041 0.169 -0.210 5.396 3.936 0.063
C5 #19 O3 #5 3.697 -0.051 0.138 -0.189 1.645 3.936 0.063
C5 #19 C19 #6 3.977 -0.059 0.132 -0.192 1.855 4.193 0.068
C5 #19 O4 #7 2.896 1.247 2.160 -0.913 5.453 3.936 0.063
C5 #19 C20 #8 3.587 0.027 0.344 -0.317 -8.679 4.095 0.067
C5 #19 O5 #9 4.452 -0.041 0.011 -0.052 6.307 3.916 0.061
C5 #19 C2 #13 2.791 4.009 5.876 -1.867 1.972 4.193 0.068
C5 #19 H3 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #20 O4 #7 2.664 0.204 0.501 -0.297 -7.891 3.325 0.035
H6 #20 C20 #8 3.002 0.088 0.278 -0.190 10.344 3.633 0.027
C6 #21 O1 #1 4.165 -0.056 0.030 -0.087 6.020 3.936 0.063
C6 #21 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068
C6 #21 C19 #6 3.262 0.633 1.324 -0.691 1.619 4.193 0.068
C6 #21 C20 #8 3.386 0.210 0.670 -0.460 -6.592 4.095 0.067
C6 #21 O5 #9 4.463 -0.041 0.011 -0.052 6.019 3.916 0.061
C6 #21 H3 #14 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
C6 #21 C3 #15 2.802 3.860 5.682 -1.821 -1.034 4.193 0.068
C6 #21 H4 #16 3.421 -0.007 0.089 -0.096 -1.545 3.793 0.025
H7 #22 O2 #3 2.675 0.190 0.480 -0.290 -7.301 3.325 0.035
H7 #22 H2 #12 2.267 0.096 0.260 -0.164 9.675 2.792 0.021
H7 #22 H6 #20 2.450 0.072 0.222 -0.151 2.242 2.970 0.022
C7 #23 C17 #2 4.253 -0.062 0.038 -0.100 -8.224 4.075 0.067
C7 #23 C18 #4 3.844 -0.056 0.139 -0.195 -6.816 4.075 0.067
C7 #23 O3 #5 2.894 0.771 1.526 -0.755 -9.917 3.771 0.068
C7 #23 O5 #9 3.516 -0.053 0.148 -0.202 -28.286 3.747 0.067
C7 #23 C2 #13 3.811 -0.051 0.154 -0.206 -6.874 4.075 0.067
C7 #23 C3 #15 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067
C7 #23 C4 #17 3.841 -0.055 0.140 -0.196 -6.822 4.075 0.067
C7 #23 H5 #18 2.800 0.261 0.546 -0.286 9.312 3.599 0.028
C7 #23 H6 #20 2.798 0.264 0.552 -0.287 9.321 3.599 0.028
H8 #24 O2 #3 2.580 0.341 0.707 -0.365 -7.564 3.325 0.035
H8 #24 O3 #5 2.564 0.374 0.755 -0.380 -2.358 3.325 0.035
H8 #24 C1 #11 3.909 -0.024 0.017 -0.040 1.038 3.793 0.025
C8 #25 O2 #3 4.164 -0.056 0.030 -0.087 6.022 3.936 0.063
C8 #25 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068
C8 #25 C19 #6 3.263 0.630 1.320 -0.690 1.618 4.193 0.068
C8 #25 C20 #8 3.383 0.214 0.677 -0.463 -6.598 4.095 0.067
C8 #25 O5 #9 4.455 -0.041 0.011 -0.052 6.029 3.916 0.061
C8 #25 C1 #11 2.808 3.778 5.574 -1.796 -1.032 4.193 0.068
C8 #25 C2 #13 4.196 -0.068 0.067 -0.135 1.683 4.193 0.068
C8 #25 C5 #19 3.826 -0.033 0.214 -0.247 1.383 4.193 0.068
C8 #25 H7 #22 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025
C8 #25 H8 #24 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025
H9 #26 C18 #4 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #26 C19 #6 3.912 -0.024 0.016 -0.040 -1.886 3.793 0.025
H9 #26 C20 #8 2.854 0.221 0.484 -0.263 8.155 3.633 0.027
H9 #26 O5 #9 2.878 0.013 0.182 -0.169 -9.696 3.280 0.036
C9 #27 O2 #3 3.665 -0.046 0.154 -0.200 5.355 3.936 0.063
C9 #27 O3 #5 3.698 -0.051 0.138 -0.188 1.645 3.936 0.063
C9 #27 C19 #6 3.981 -0.060 0.131 -0.190 1.854 4.193 0.068
C9 #27 O4 #7 2.892 1.265 2.184 -0.920 5.460 3.936 0.063
C9 #27 C20 #8 3.581 0.030 0.351 -0.320 -8.694 4.095 0.067
C9 #27 O5 #9 4.437 -0.042 0.012 -0.054 6.328 3.916 0.061
C9 #27 C1 #11 4.205 -0.068 0.065 -0.133 -0.966 4.193 0.068
C9 #27 C6 #21 3.826 -0.033 0.213 -0.246 1.383 4.193 0.068
C9 #27 H8 #24 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #28 C19 #6 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025
H10 #28 H9 #26 2.504 0.043 0.174 -0.131 2.194 2.970 0.022
C10 #29 O3 #5 4.163 -0.056 0.030 -0.087 1.951 3.936 0.063
C10 #29 O4 #7 4.247 -0.053 0.023 -0.076 4.984 3.936 0.063
C10 #29 H2 #12 2.415 0.951 1.525 -0.574 -6.819 3.403 0.031
C10 #29 C7 #23 3.845 -0.056 0.139 -0.195 -6.815 4.075 0.067
C10 #29 H8 #24 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H11 #30 H10 #28 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
C11 #31 O3 #5 3.629 -0.039 0.173 -0.213 -0.921 3.936 0.063
C11 #31 C1 #11 4.749 -0.047 0.013 -0.060 0.471 4.193 0.068
C11 #31 H6 #20 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025
C11 #31 C7 #23 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067
C11 #31 C8 #25 2.801 3.874 5.700 -1.826 -1.034 4.193 0.068
H12 #32 C17 #2 3.423 -0.008 0.088 -0.096 -1.614 3.793 0.025
H12 #32 O3 #5 3.412 -0.034 0.025 -0.060 -2.374 3.325 0.035
H12 #32 C1 #11 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025
H12 #32 C6 #21 3.271 0.023 0.152 -0.129 -2.153 3.793 0.025
H12 #32 C7 #23 2.936 0.117 0.327 -0.211 8.890 3.599 0.028
H12 #32 C8 #25 3.272 0.023 0.151 -0.128 -2.151 3.793 0.025
H12 #32 H11 #30 2.488 0.050 0.187 -0.136 2.208 2.970 0.022
C12 #33 C1 #11 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068
C12 #33 H2 #12 3.164 -0.022 0.078 -0.101 -5.230 3.403 0.031
C12 #33 C2 #13 4.645 -0.051 0.018 -0.069 1.591 4.193 0.068
C12 #33 H6 #20 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
C12 #33 C6 #21 4.194 -0.068 0.068 -0.135 1.684 4.193 0.068
C12 #33 H7 #22 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
C12 #33 C7 #23 3.808 -0.051 0.156 -0.207 -6.880 4.075 0.067
C12 #33 C9 #27 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
C13 #34 O2 #3 3.637 -0.041 0.169 -0.210 -2.968 3.936 0.063
C13 #34 C19 #6 3.854 -0.040 0.195 -0.235 -1.053 4.193 0.068
C13 #34 O4 #7 3.613 -0.036 0.183 -0.219 -2.412 3.936 0.063
C13 #34 C20 #8 4.689 -0.044 0.011 -0.055 3.664 4.095 0.067
C13 #34 C2 #13 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068
C13 #34 H3 #14 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025
C13 #34 C3 #15 4.748 -0.047 0.013 -0.060 0.471 4.193 0.068
C13 #34 C5 #19 4.204 -0.068 0.066 -0.133 -0.966 4.193 0.068
C13 #34 H6 #20 3.407 -0.005 0.093 -0.099 0.891 3.793 0.025
C13 #34 C6 #21 2.808 3.785 5.583 -1.798 -1.032 4.193 0.068
C13 #34 H7 #22 3.877 -0.024 0.019 -0.043 1.046 3.793 0.025
C13 #34 C10 #29 2.791 4.008 5.875 -1.867 -1.085 4.193 0.068
C13 #34 H12 #32 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025
C14 #35 C17 #2 2.777 4.204 6.130 -1.926 1.896 4.193 0.068
C14 #35 O3 #5 3.813 -0.060 0.094 -0.154 2.035 3.936 0.063
C14 #35 O5 #9 3.477 0.002 0.266 -0.264 5.776 3.916 0.061
C14 #35 C1 #11 3.474 0.204 0.664 -0.460 -0.837 4.193 0.068
C14 #35 C2 #13 4.662 -0.051 0.017 -0.068 1.517 4.193 0.068
C14 #35 C4 #17 4.466 -0.060 0.030 -0.090 1.583 4.193 0.068
C14 #35 H5 #18 3.194 0.050 0.200 -0.150 -2.203 3.793 0.025
C14 #35 C5 #19 3.207 0.808 1.578 -0.770 1.646 4.193 0.068
C14 #35 H6 #20 3.193 0.050 0.201 -0.150 -2.204 3.793 0.025
C14 #35 H9 #26 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025
C14 #35 C9 #27 3.209 0.801 1.568 -0.767 1.645 4.193 0.068
C14 #35 H10 #28 3.865 -0.024 0.019 -0.043 -1.826 3.793 0.025
C14 #35 C10 #29 4.470 -0.060 0.030 -0.089 1.581 4.193 0.068
C14 #35 H11 #30 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025
C14 #35 C12 #33 4.657 -0.051 0.017 -0.068 1.519 4.193 0.068
C14 #35 C13 #34 3.473 0.206 0.667 -0.461 -0.837 4.193 0.068
C15 #36 C18 #4 2.746 4.680 6.749 -2.069 -1.152 4.193 0.068
C15 #36 C1 #11 4.617 -0.053 0.019 -0.072 0.506 4.193 0.068
C15 #36 H5 #18 3.307 0.014 0.134 -0.120 1.279 3.793 0.025
C15 #36 C5 #19 3.741 -0.005 0.280 -0.285 -1.133 4.193 0.068
C15 #36 H6 #20 3.303 0.014 0.135 -0.121 1.280 3.793 0.025
C15 #36 C6 #21 3.417 0.288 0.800 -0.512 -0.889 4.193 0.068
C15 #36 C8 #25 3.416 0.289 0.802 -0.513 -0.889 4.193 0.068
C15 #36 C9 #27 3.741 -0.005 0.281 -0.285 -1.133 4.193 0.068
C15 #36 H10 #28 3.370 0.001 0.107 -0.106 0.942 3.793 0.025
C15 #36 H11 #30 3.835 -0.024 0.021 -0.046 1.105 3.793 0.025
C15 #36 H12 #32 3.391 -0.003 0.099 -0.102 0.936 3.793 0.025
C15 #36 C13 #34 4.615 -0.053 0.019 -0.072 0.506 4.193 0.068
C16 #37 C19 #6 2.827 3.542 5.265 -1.723 1.948 4.193 0.068
C16 #37 O4 #7 3.617 -0.037 0.181 -0.218 4.381 3.936 0.063
C16 #37 O5 #9 3.035 0.601 1.237 -0.636 6.903 3.916 0.061
C16 #37 C5 #19 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068
C16 #37 C6 #21 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068
C16 #37 C7 #23 3.676 -0.020 0.240 -0.260 -7.123 4.075 0.067
C16 #37 C8 #25 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068
C16 #37 C9 #27 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068
C16 #37 H11 #30 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
C16 #37 H12 #32 3.914 -0.024 0.016 -0.040 -1.885 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUGBEL
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 2
C9 #9 3 N10 #10 10 O11 #11 6 C12 #12 1
C13 #13 1 C14 #14 4 N15 #15 42 O16 #16 7
H4 #17 5 H41 #18 5 H5 #19 5 H51 #20 5
H6 #21 5 H61 #22 5 H7 #23 5 H71 #24 5
H10 #25 28 H12 #26 5 H121 #27 5 H13 #28 5
H131 #29 5 H132 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 C=C
C9 #9 C=ON N10 #10 NC=O O11 #11 OC=C C12 #12 CR
C13 #13 CR C14 #14 CSP N15 #15 NSP O16 #16 O=CN
H4 #17 HC H41 #18 HC H5 #19 HC H51 #20 HC
H6 #21 HC H61 #22 HC H7 #23 HC H71 #24 HC
H10 #25 HNCO H12 #26 HC H121 #27 HC H13 #28 HC
H131 #29 HC H132 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.186 C2 #2 0.065 C3 #3 -0.138 C4 #4 0.138
C5 #5 0.000 C6 #6 0.000 C7 #7 0.138 C8 #8 -0.124
C9 #9 0.616 N10 #10 -0.539 O11 #11 -0.357 C12 #12 0.280
C13 #13 0.000 C14 #14 0.492 N15 #15 -0.557 O16 #16 -0.570
H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000
H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000
H10 #25 0.370 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000
H131 #29 0.000 H132 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 O11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 O16 #16 0.000
H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000
H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000
H10 #25 0.000 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000
H131 #29 0.000 H132 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -6.31517
Bond Stretching 2.23390
Angle Bending 5.28144
Out-of-Plane Bending 0.01079
Stretch-Bend 0.26140
Bond Torsion
Rotatable Bonds 2.40160
Ring Bonds -9.33005
Total Torsion -6.92845
Nonbonded
vdW Repulsion 55.42788
vdW Attraction -30.36745
Net vdW 25.06043
Electrostatic -32.23469
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 0 1.347 1.333 0.014 0.134 9.505
C1 #1 N10 #10 2 10 0 1.367 1.362 0.005 0.010 6.329
C1 #1 O11 #11 2 6 0 1.375 1.373 0.002 0.001 5.520
C2 #2 C3 #3 2 2 1 1.469 1.430 0.039 0.533 5.310
C2 #2 C14 #14 2 4 1 1.428 1.415 0.013 0.066 5.657
C3 #3 C4 #4 2 1 0 1.515 1.482 0.033 0.332 4.539
C3 #3 C8 #8 2 2 0 1.352 1.333 0.019 0.239 9.505
C4 #4 C5 #5 1 1 0 1.532 1.508 0.024 0.165 4.258
C4 #4 H4 #17 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #4 H41 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.062 4.258
C5 #5 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H51 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #6 C7 #7 1 1 0 1.529 1.508 0.021 0.127 4.258
C6 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 C8 #8 1 2 0 1.504 1.482 0.022 0.147 4.539
C7 #7 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 H71 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #8 C9 #9 2 3 1 1.496 1.468 0.028 0.248 4.565
C9 #9 N10 #10 3 10 0 1.369 1.369 0.000 0.000 5.829
C9 #9 O16 #16 3 7 0 1.225 1.222 0.003 0.009 12.950
N10 #10 H10 #25 10 28 0 1.011 1.015 -0.004 0.007 6.663
O11 #11 C12 #12 6 1 0 1.433 1.418 0.015 0.075 5.047
C12 #12 C13 #13 1 1 0 1.517 1.508 0.009 0.024 4.258
C12 #12 H12 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C12 #12 H121 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H131 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H132 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 N15 #15 4 42 0 1.161 1.160 0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 2.2339
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N10 2 2 10 0 120.818 120.828 -0.010 0.000 1.003
C2 C1 #1 O11 2 2 6 0 123.713 121.267 2.446 0.144 1.117
N10 C1 #1 O11 10 2 6 0 115.341 115.921 -0.580 0.010 1.311
C1 C2 #2 C3 2 2 2 1 118.986 121.550 -2.564 0.110 0.747
C1 C2 #2 C14 2 2 4 1 120.143 121.053 -0.910 0.016 0.902
C3 C2 #2 C14 2 2 4 2 120.870 119.794 1.076 0.022 0.889
C2 C3 #3 C4 2 2 1 1 118.695 116.929 1.766 0.046 0.684
C2 C3 #3 C8 2 2 2 1 120.195 121.550 -1.355 0.030 0.747
C4 C3 #3 C8 1 2 2 0 121.110 122.141 -1.031 0.016 0.672
C3 C4 #4 C5 2 1 1 0 113.787 109.445 4.342 0.295 0.736
C3 C4 #4 H4 2 1 5 0 108.560 110.292 -1.732 0.042 0.632
C3 C4 #4 H41 2 1 5 0 110.598 110.292 0.306 0.001 0.632
C5 C4 #4 H4 1 1 5 0 108.955 110.549 -1.594 0.036 0.636
C5 C4 #4 H41 1 1 5 0 107.409 110.549 -3.140 0.140 0.636
H4 C4 #4 H41 5 1 5 0 107.331 108.836 -1.505 0.026 0.516
C4 C5 #5 C6 1 1 1 0 111.221 109.608 1.613 0.048 0.851
C4 C5 #5 H5 1 1 5 0 109.584 110.549 -0.965 0.013 0.636
C4 C5 #5 H51 1 1 5 0 109.562 110.549 -0.987 0.014 0.636
C6 C5 #5 H5 1 1 5 0 110.109 110.549 -0.440 0.003 0.636
C6 C5 #5 H51 1 1 5 0 109.417 110.549 -1.132 0.018 0.636
H5 C5 #5 H51 5 1 5 0 106.845 108.836 -1.991 0.045 0.516
C5 C6 #6 C7 1 1 1 0 110.870 109.608 1.262 0.029 0.851
C5 C6 #6 H6 1 1 5 0 110.159 110.549 -0.390 0.002 0.636
C5 C6 #6 H61 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
C7 C6 #6 H6 1 1 5 0 109.671 110.549 -0.878 0.011 0.636
C7 C6 #6 H61 1 1 5 0 109.687 110.549 -0.862 0.010 0.636
H6 C6 #6 H61 5 1 5 0 106.906 108.836 -1.930 0.043 0.516
C6 C7 #7 C8 1 1 2 0 112.936 109.445 3.491 0.192 0.736
C6 C7 #7 H7 1 1 5 0 109.331 110.549 -1.218 0.021 0.636
C6 C7 #7 H71 1 1 5 0 108.225 110.549 -2.324 0.077 0.636
C8 C7 #7 H7 2 1 5 0 108.512 110.292 -1.780 0.044 0.632
C8 C7 #7 H71 2 1 5 0 110.505 110.292 0.213 0.001 0.632
H7 C7 #7 H71 5 1 5 0 107.168 108.836 -1.668 0.032 0.516
C3 C8 #8 C7 2 2 1 0 124.076 122.141 1.935 0.054 0.672
C3 C8 #8 C9 2 2 3 1 119.663 111.297 8.366 0.787 0.545
C7 C8 #8 C9 1 2 3 1 116.256 116.104 0.152 0.000 0.698
C8 C9 #9 N10 2 3 10 1 115.815 111.721 4.094 0.372 1.042
C8 C9 #9 O16 2 3 7 1 122.261 122.623 -0.362 0.003 0.936
N10 C9 #9 O16 10 3 7 0 121.923 127.152 -5.229 0.563 0.907
C1 N10 #10 C9 2 10 3 0 124.469 120.703 3.766 0.303 1.000
C1 N10 #10 H10 2 10 28 0 119.121 118.553 0.568 0.004 0.638
C9 N10 #10 H10 3 10 28 0 116.354 120.277 -3.923 0.199 0.575
C1 O11 #11 C12 2 6 1 0 111.492 103.614 7.878 1.243 0.967
O11 C12 #12 C13 6 1 1 0 108.056 108.133 -0.077 0.000 0.992
O11 C12 #12 H12 6 1 5 0 110.326 108.577 1.749 0.052 0.781
O11 C12 #12 H121 6 1 5 0 110.189 108.577 1.612 0.044 0.781
C13 C12 #12 H12 1 1 5 0 109.490 110.549 -1.059 0.016 0.636
C13 C12 #12 H121 1 1 5 0 109.519 110.549 -1.030 0.015 0.636
H12 C12 #12 H121 5 1 5 0 109.241 108.836 0.405 0.002 0.516
C12 C13 #13 H13 1 1 5 0 110.610 110.549 0.061 0.000 0.636
C12 C13 #13 H131 1 1 5 0 110.588 110.549 0.039 0.000 0.636
C12 C13 #13 H132 1 1 5 0 110.894 110.549 0.345 0.002 0.636
H13 C13 #13 H131 5 1 5 0 106.942 108.836 -1.894 0.041 0.516
H13 C13 #13 H132 5 1 5 0 108.855 108.836 0.019 0.000 0.516
H131 C13 #13 H132 5 1 5 0 108.844 108.836 0.008 0.000 0.516
C2 C14 #14 N15 2 4 42 1 178.407 180.000 -1.593 0.026 0.474
TOTAL ANGLE STRAIN ENERGY = 5.2814
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N10 2 2 10 0 120.818 -0.010 0.014 0.000 0.300
N10 C1 #1 C2 10 2 2 0 120.818 -0.010 0.005 0.000 0.300
C2 C1 #1 O11 2 2 6 0 123.713 2.446 0.014 0.010 0.118
O11 C1 #1 C2 6 2 2 0 123.713 2.446 0.002 0.006 0.576
N10 C1 #1 O11 10 2 6 0 115.341 -0.580 0.005 -0.002 0.300
O11 C1 #1 N10 6 2 10 0 115.341 -0.580 0.002 -0.001 0.300
C1 C2 #2 C3 2 2 2 1 118.986 -2.564 0.014 -0.020 0.219
C3 C2 #2 C1 2 2 2 1 118.986 -2.564 0.039 -0.062 0.250
C1 C2 #2 C14 2 2 4 2 120.143 -0.910 0.014 -0.010 0.300
C14 C2 #2 C1 4 2 2 2 120.143 -0.910 0.013 -0.009 0.300
C3 C2 #2 C14 2 2 4 3 120.870 1.076 0.039 0.031 0.300
C14 C2 #2 C3 4 2 2 3 120.870 1.076 0.013 0.010 0.300
C2 C3 #3 C4 2 2 1 2 118.695 1.766 0.039 0.046 0.269
C4 C3 #3 C2 1 2 2 2 118.695 1.766 0.033 0.032 0.222
C2 C3 #3 C8 2 2 2 1 120.195 -1.355 0.039 -0.033 0.250
C8 C3 #3 C2 2 2 2 1 120.195 -1.355 0.019 -0.014 0.219
C4 C3 #3 C8 1 2 2 0 121.110 -1.031 0.033 -0.017 0.203
C8 C3 #3 C4 2 2 1 0 121.110 -1.031 0.019 -0.010 0.207
C3 C4 #4 C5 2 1 1 0 113.787 4.342 0.033 0.071 0.197
C5 C4 #4 C3 1 1 2 0 113.787 4.342 0.024 0.035 0.136
C3 C4 #4 H4 2 1 5 0 108.560 -1.732 0.033 -0.034 0.234
H4 C4 #4 C3 5 1 2 0 108.560 -1.732 0.005 -0.002 0.088
C3 C4 #4 H41 2 1 5 0 110.598 0.306 0.033 0.006 0.234
H41 C4 #4 C3 5 1 2 0 110.598 0.306 0.004 0.000 0.088
C5 C4 #4 H4 1 1 5 0 108.955 -1.594 0.024 -0.022 0.227
H4 C4 #4 C5 5 1 1 0 108.955 -1.594 0.005 -0.001 0.070
C5 C4 #4 H41 1 1 5 0 107.409 -3.140 0.024 -0.043 0.227
H41 C4 #4 C5 5 1 1 0 107.409 -3.140 0.004 -0.002 0.070
H4 C4 #4 H41 5 1 5 0 107.331 -1.505 0.005 -0.002 0.115
H41 C4 #4 H4 5 1 5 0 107.331 -1.505 0.004 -0.002 0.115
C4 C5 #5 C6 1 1 1 0 111.221 1.613 0.024 0.020 0.206
C6 C5 #5 C4 1 1 1 0 111.221 1.613 0.014 0.012 0.206
C4 C5 #5 H5 1 1 5 0 109.584 -0.965 0.024 -0.013 0.227
H5 C5 #5 C4 5 1 1 0 109.584 -0.965 0.003 0.000 0.070
C4 C5 #5 H51 1 1 5 0 109.562 -0.987 0.024 -0.013 0.227
H51 C5 #5 C4 5 1 1 0 109.562 -0.987 0.005 -0.001 0.070
C6 C5 #5 H5 1 1 5 0 110.109 -0.440 0.014 -0.004 0.227
H5 C5 #5 C6 5 1 1 0 110.109 -0.440 0.003 0.000 0.070
C6 C5 #5 H51 1 1 5 0 109.417 -1.132 0.014 -0.009 0.227
H51 C5 #5 C6 5 1 1 0 109.417 -1.132 0.005 -0.001 0.070
H5 C5 #5 H51 5 1 5 0 106.845 -1.991 0.003 -0.002 0.115
H51 C5 #5 H5 5 1 5 0 106.845 -1.991 0.005 -0.003 0.115
C5 C6 #6 C7 1 1 1 0 110.870 1.262 0.014 0.009 0.206
C7 C6 #6 C5 1 1 1 0 110.870 1.262 0.021 0.014 0.206
C5 C6 #6 H6 1 1 5 0 110.159 -0.390 0.014 -0.003 0.227
H6 C6 #6 C5 5 1 1 0 110.159 -0.390 0.003 0.000 0.070
C5 C6 #6 H61 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227
H61 C6 #6 C5 5 1 1 0 109.463 -1.086 0.005 -0.001 0.070
C7 C6 #6 H6 1 1 5 0 109.671 -0.878 0.021 -0.010 0.227
H6 C6 #6 C7 5 1 1 0 109.671 -0.878 0.003 0.000 0.070
C7 C6 #6 H61 1 1 5 0 109.687 -0.862 0.021 -0.010 0.227
H61 C6 #6 C7 5 1 1 0 109.687 -0.862 0.005 -0.001 0.070
H6 C6 #6 H61 5 1 5 0 106.906 -1.930 0.003 -0.002 0.115
H61 C6 #6 H6 5 1 5 0 106.906 -1.930 0.005 -0.003 0.115
C6 C7 #7 C8 1 1 2 0 112.936 3.491 0.021 0.025 0.136
C8 C7 #7 C6 2 1 1 0 112.936 3.491 0.022 0.037 0.197
C6 C7 #7 H7 1 1 5 0 109.331 -1.218 0.021 -0.014 0.227
H7 C7 #7 C6 5 1 1 0 109.331 -1.218 0.004 -0.001 0.070
C6 C7 #7 H71 1 1 5 0 108.225 -2.324 0.021 -0.028 0.227
H71 C7 #7 C6 5 1 1 0 108.225 -2.324 0.003 -0.001 0.070
C8 C7 #7 H7 2 1 5 0 108.512 -1.780 0.022 -0.023 0.234
H7 C7 #7 C8 5 1 2 0 108.512 -1.780 0.004 -0.002 0.088
C8 C7 #7 H71 2 1 5 0 110.505 0.213 0.022 0.003 0.234
H71 C7 #7 C8 5 1 2 0 110.505 0.213 0.003 0.000 0.088
H7 C7 #7 H71 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115
H71 C7 #7 H7 5 1 5 0 107.168 -1.668 0.003 -0.002 0.115
C3 C8 #8 C7 2 2 1 0 124.076 1.935 0.019 0.019 0.207
C7 C8 #8 C3 1 2 2 0 124.076 1.935 0.022 0.021 0.203
C3 C8 #8 C9 2 2 3 2 119.663 8.366 0.019 0.062 0.155
C9 C8 #8 C3 3 2 2 2 119.663 8.366 0.028 0.067 0.112
C7 C8 #8 C9 1 2 3 2 116.256 0.152 0.022 0.002 0.244
C9 C8 #8 C7 3 2 1 2 116.256 0.152 0.028 0.003 0.292
C8 C9 #9 N10 2 3 10 1 115.815 4.094 0.028 0.087 0.298
N10 C9 #9 C8 10 3 2 1 115.815 4.094 0.000 -0.003 0.600
C8 C9 #9 O16 2 3 7 1 122.261 -0.362 0.028 -0.005 0.214
O16 C9 #9 C8 7 3 2 1 122.261 -0.362 0.003 -0.002 0.794
N10 C9 #9 O16 10 3 7 0 121.923 -5.229 0.000 0.002 0.353
O16 C9 #9 N10 7 3 10 0 121.923 -5.229 0.003 -0.032 0.771
C1 N10 #10 C9 2 10 3 0 124.469 3.766 0.005 0.013 0.300
C9 N10 #10 C1 3 10 2 0 124.469 3.766 0.000 -0.001 0.300
C1 N10 #10 H10 2 10 28 0 119.121 0.568 0.005 0.002 0.300
H10 N10 #10 C1 28 10 2 0 119.121 0.568 -0.004 -0.001 0.100
C9 N10 #10 H10 3 10 28 0 116.354 -3.923 0.000 0.001 0.137
H10 N10 #10 C9 28 10 3 0 116.354 -3.923 -0.004 0.002 0.066
C1 O11 #11 C12 2 6 1 0 111.492 7.878 0.002 0.012 0.375
C12 O11 #11 C1 1 6 2 0 111.492 7.878 0.015 0.045 0.157
O11 C12 #12 C13 6 1 1 0 108.056 -0.077 0.015 -0.001 0.417
C13 C12 #12 O11 1 1 6 0 108.056 -0.077 0.009 0.000 0.173
O11 C12 #12 H12 6 1 5 0 110.326 1.749 0.015 0.028 0.436
H12 C12 #12 O11 5 1 6 0 110.326 1.749 0.004 0.000 0.013
O11 C12 #12 H121 6 1 5 0 110.189 1.612 0.015 0.026 0.436
H121 C12 #12 O11 5 1 6 0 110.189 1.612 0.003 0.000 0.013
C13 C12 #12 H12 1 1 5 0 109.490 -1.059 0.009 -0.005 0.227
H12 C12 #12 C13 5 1 1 0 109.490 -1.059 0.004 -0.001 0.070
C13 C12 #12 H121 1 1 5 0 109.519 -1.030 0.009 -0.005 0.227
H121 C12 #12 C13 5 1 1 0 109.519 -1.030 0.003 -0.001 0.070
H12 C12 #12 H121 5 1 5 0 109.241 0.405 0.004 0.000 0.115
H121 C12 #12 H12 5 1 5 0 109.241 0.405 0.003 0.000 0.115
C12 C13 #13 H13 1 1 5 0 110.610 0.061 0.009 0.000 0.227
H13 C13 #13 C12 5 1 1 0 110.610 0.061 0.002 0.000 0.070
C12 C13 #13 H131 1 1 5 0 110.588 0.039 0.009 0.000 0.227
H131 C13 #13 C12 5 1 1 0 110.588 0.039 0.002 0.000 0.070
C12 C13 #13 H132 1 1 5 0 110.894 0.345 0.009 0.002 0.227
H132 C13 #13 C12 5 1 1 0 110.894 0.345 0.001 0.000 0.070
H13 C13 #13 H131 5 1 5 0 106.942 -1.894 0.002 -0.001 0.115
H131 C13 #13 H13 5 1 5 0 106.942 -1.894 0.002 -0.001 0.115
H13 C13 #13 H132 5 1 5 0 108.855 0.019 0.002 0.000 0.115
H132 C13 #13 H13 5 1 5 0 108.855 0.019 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 108.844 0.008 0.002 0.000 0.115
H132 C13 #13 H131 5 1 5 0 108.844 0.008 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2614
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N10 O11 #11 2 2 10 6 -3.582 0.006 0.020
C2 C1 O11 N10 #10 2 2 6 10 3.698 0.006 0.020
N10 C1 O11 C2 #2 10 2 6 2 -3.404 0.005 0.020
C1 C2 C3 C14 #14 2 2 2 4 0.000 0.000 0.020
C1 C2 C14 C3 #3 2 2 4 2 0.000 0.000 0.020
C3 C2 C14 C1 #1 2 2 4 2 0.000 0.000 0.020
C2 C3 C4 C8 #8 2 2 1 2 0.000 0.000 0.027
C2 C3 C8 C4 #4 2 2 2 1 0.000 0.000 0.027
C4 C3 C8 C2 #2 1 2 2 2 0.000 0.000 0.027
C3 C8 C7 C9 #9 2 2 1 3 -0.810 0.000 0.026
C3 C8 C9 C7 #7 2 2 3 1 0.772 0.000 0.026
C7 C8 C9 C3 #3 1 2 3 2 -0.748 0.000 0.026
C8 C9 N10 O16 #16 2 3 10 7 -0.228 0.000 0.116
C8 C9 O16 N10 #10 2 3 7 10 0.243 0.000 0.116
N10 C9 O16 C8 #8 10 3 7 2 -0.242 0.000 0.116
C1 N10 C9 H10 #25 2 10 3 28 -2.480 -0.003 -0.020
C1 N10 H10 C9 #9 2 10 28 3 2.340 -0.002 -0.020
C9 N10 H10 C1 #1 3 10 28 2 -2.282 -0.002 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0108
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 2 2 2 1 1 177.277 0.003 -0.418 2.089 -0.310
C1 C2 #2 C3 #3 C8 2 2 2 2 1 -2.672 0.970 0.094 1.621 0.877
C1 N10 #10 C9 #9 C8 2 10 3 2 2 -0.426 0.000 0.000 6.000 0.000
C1 N10 #10 C9 #9 O16 2 10 3 7 0 179.843 0.000 0.000 6.000 0.000
C1 O11 #11 C12 #12 C13 2 6 1 1 0 -175.439 0.003 0.000 0.000 0.200
C1 O11 #11 C12 #12 H12 2 6 1 5 0 -55.771 0.004 0.000 0.000 0.306
C1 O11 #11 C12 #12 H121 2 6 1 5 0 64.937 0.005 0.000 0.000 0.306
C2 C1 #1 N10 #10 C9 2 2 10 3 0 -1.099 0.002 0.000 6.000 0.000
C2 C1 #1 N10 #10 H10 2 2 10 28 0 176.061 0.028 0.000 6.000 0.000
C2 C1 #1 O11 #11 C12 2 2 6 1 0 103.348 2.124 -1.953 3.953 -1.055
C2 C3 #3 C4 #4 C5 2 2 1 1 2 -166.932 0.000 0.000 0.000 0.000
C2 C3 #3 C4 #4 H4 2 2 1 5 2 71.571 0.005 0.000 0.000 0.055
C2 C3 #3 C4 #4 H41 2 2 1 5 2 -45.938 0.007 0.000 0.000 0.055
C2 C3 #3 C8 #8 C7 2 2 2 1 0 -177.890 0.016 0.000 12.000 0.000
C2 C3 #3 C8 #8 C9 2 2 2 3 0 1.178 0.005 0.000 12.000 0.000
C3 C2 #2 C1 #1 N10 2 2 2 10 0 2.602 0.025 0.000 12.000 0.000
C3 C2 #2 C1 #1 O11 2 2 2 6 0 178.294 0.011 0.000 12.000 0.000
C3 C4 #4 C5 #5 C6 2 1 1 1 0 -43.423 0.056 -0.295 0.438 0.584
C3 C4 #4 C5 #5 H5 2 1 1 5 0 -165.402 -0.001 0.321 -0.411 0.144
C3 C4 #4 C5 #5 H51 2 1 1 5 0 77.672 -0.169 0.321 -0.411 0.144
C3 C8 #8 C7 #7 C6 2 2 1 1 0 13.693 -1.024 -0.494 0.274 -0.630
C3 C8 #8 C7 #7 H7 2 2 1 5 0 -107.689 -0.679 0.501 -0.410 -0.535
C3 C8 #8 C7 #7 H71 2 2 1 5 0 135.081 -0.587 0.501 -0.410 -0.535
C3 C8 #8 C9 #9 N10 2 2 3 10 1 0.318 0.475 0.095 1.583 0.380
C3 C8 #8 C9 #9 O16 2 2 3 7 1 -179.952 0.000 0.362 1.978 0.000
C4 C3 #3 C2 #2 C14 1 2 2 4 1 -2.665 0.004 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 1 2 2 1 0 2.162 -0.386 -0.403 12.000 0.000
C4 C3 #3 C8 #8 C9 1 2 2 3 0 -178.769 0.006 0.000 12.000 0.000
C4 C5 #5 C6 #6 C7 1 1 1 1 0 59.304 0.581 0.103 0.681 0.332
C4 C5 #5 C6 #6 H6 1 1 1 5 0 -179.113 0.000 0.639 -0.630 0.264
C4 C5 #5 C6 #6 H61 1 1 1 5 0 -61.836 -0.019 0.639 -0.630 0.264
C5 C4 #4 C3 #3 C8 1 1 2 2 0 13.016 -1.033 -0.494 0.274 -0.630
C5 C6 #6 C7 #7 C8 1 1 1 2 0 -43.831 0.055 -0.295 0.438 0.584
C5 C6 #6 C7 #7 H7 1 1 1 5 0 77.087 -0.158 0.639 -0.630 0.264
C5 C6 #6 C7 #7 H71 1 1 1 5 0 -166.500 0.006 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H4 1 1 1 5 0 77.854 -0.162 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H41 1 1 1 5 0 -166.184 0.006 0.639 -0.630 0.264
C6 C7 #7 C8 #8 C9 1 1 2 3 2 -165.404 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H5 1 1 1 5 0 -179.022 0.000 0.639 -0.630 0.264
C7 C6 #6 C5 #5 H51 1 1 1 5 0 -61.875 -0.019 0.639 -0.630 0.264
C7 C8 #8 C9 #9 N10 1 2 3 10 1 179.457 0.000 -0.084 2.214 -0.610
C7 C8 #8 C9 #9 O16 1 2 3 7 1 -0.813 -0.718 -0.401 2.028 -0.318
C8 C3 #3 C2 #2 C14 2 2 2 4 1 177.387 0.004 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 2 2 1 5 0 -108.481 -0.686 0.501 -0.410 -0.535
C8 C3 #3 C4 #4 H41 2 2 1 5 0 134.011 -0.602 0.501 -0.410 -0.535
C8 C7 #7 C6 #6 H6 2 1 1 5 0 -165.699 -0.001 0.321 -0.411 0.144
C8 C7 #7 C6 #6 H61 2 1 1 5 0 77.177 -0.167 0.321 -0.411 0.144
C8 C9 #9 N10 #10 H10 2 3 10 28 2 -177.658 0.012 -0.287 7.142 0.120
C9 C8 #8 C7 #7 H7 3 2 1 5 2 73.213 -0.012 0.000 0.000 -0.108
C9 C8 #8 C7 #7 H71 3 2 1 5 2 -44.017 -0.018 0.000 0.000 -0.108
C9 N10 #10 C1 #1 O11 3 10 2 6 0 -177.136 0.015 0.000 6.000 0.000
N10 C1 #1 C2 #2 C14 10 2 2 4 0 -177.456 0.024 0.000 12.000 0.000
N10 C1 #1 O11 #11 C12 10 2 6 1 0 -80.745 3.020 0.000 3.100 0.000
O11 C1 #1 C2 #2 C14 6 2 2 4 0 -1.764 0.011 0.000 12.000 0.000
O11 C1 #1 N10 #10 H10 6 2 10 28 0 0.025 0.000 0.000 6.000 0.000
O11 C12 #12 C13 #13 H13 6 1 1 5 0 -59.088 0.294 -0.654 1.072 0.279
O11 C12 #12 C13 #13 H131 6 1 1 5 0 59.195 0.297 -0.654 1.072 0.279
O11 C12 #12 C13 #13 H132 6 1 1 5 0 -179.961 0.000 -0.654 1.072 0.279
O16 C9 #9 N10 #10 H10 7 3 10 28 0 2.611 0.993 1.435 4.975 -0.454
H4 C4 #4 C5 #5 H5 5 1 1 5 0 -44.125 -0.377 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H51 5 1 1 5 0 -161.052 -0.067 0.284 -1.386 0.314
H41 C4 #4 C5 #5 H5 5 1 1 5 0 71.837 -1.036 0.284 -1.386 0.314
H41 C4 #4 C5 #5 H51 5 1 1 5 0 -45.089 -0.407 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H6 5 1 1 5 0 -57.439 -0.765 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H61 5 1 1 5 0 59.838 -0.823 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H6 5 1 1 5 0 59.708 -0.820 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H61 5 1 1 5 0 176.985 -0.002 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H7 5 1 1 5 0 -44.782 -0.398 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H71 5 1 1 5 0 71.632 -1.033 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H7 5 1 1 5 0 -161.905 -0.061 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H71 5 1 1 5 0 -45.492 -0.420 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H13 5 1 1 5 0 -179.283 0.000 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H131 5 1 1 5 0 -61.000 -0.849 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H132 5 1 1 5 0 59.844 -0.823 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H13 5 1 1 5 0 60.958 -0.848 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H131 5 1 1 5 0 179.241 0.000 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H132 5 1 1 5 0 -59.915 -0.825 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -6.9284
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-4.773 25.060 55.428 -30.367 -32.235 2.402
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.795 -0.049 0.163 -0.212 1.662 4.075 0.067
C5 #5 C2 #2 3.898 -0.061 0.117 -0.178 0.000 4.075 0.067
C6 #6 C2 #2 4.345 -0.058 0.029 -0.087 0.000 4.075 0.067
C6 #6 C3 #3 2.887 2.061 3.294 -1.233 0.000 4.075 0.067
C7 #7 C1 #1 4.303 -0.060 0.033 -0.093 1.958 4.075 0.067
C7 #7 C2 #2 3.864 -0.058 0.130 -0.188 0.572 4.075 0.067
C7 #7 C4 #4 2.978 0.945 1.773 -0.828 1.571 3.938 0.068
C8 #8 C1 #1 2.802 3.859 5.680 -1.821 -2.007 4.193 0.068
C8 #8 C5 #5 2.856 2.317 3.637 -1.319 0.000 4.075 0.067
C9 #9 C2 #2 2.832 2.698 4.145 -1.448 3.458 4.095 0.067
C9 #9 C4 #4 3.875 -0.067 0.090 -0.157 5.399 3.961 0.068
C9 #9 C5 #5 4.343 -0.054 0.020 -0.074 0.000 3.961 0.068
C9 #9 C6 #6 3.881 -0.067 0.088 -0.155 0.000 3.961 0.068
N10 #10 C3 #3 2.762 3.198 4.815 -1.616 6.598 4.055 0.068
N10 #10 C4 #4 4.276 -0.056 0.022 -0.078 -5.718 3.914 0.070
N10 #10 C7 #7 3.777 -0.066 0.110 -0.176 -4.848 3.914 0.070
O11 #11 C3 #3 3.723 -0.054 0.127 -0.180 3.254 3.936 0.063
O11 #11 C8 #8 4.173 -0.056 0.029 -0.085 3.472 3.936 0.063
O11 #11 C9 #9 3.615 -0.060 0.126 -0.186 -14.923 3.799 0.067
C12 #12 C2 #2 3.276 0.364 0.913 -0.549 1.363 4.075 0.067
C12 #12 C3 #3 4.515 -0.050 0.017 -0.068 -2.815 4.075 0.067
C12 #12 C9 #9 4.256 -0.058 0.027 -0.085 13.291 3.961 0.068
C12 #12 N10 #10 2.991 0.845 1.644 -0.799 -12.361 3.914 0.070
C13 #13 C1 #1 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067
C13 #13 C2 #2 4.527 -0.050 0.017 -0.067 0.000 4.075 0.067
C13 #13 N10 #10 4.339 -0.053 0.018 -0.071 0.000 3.914 0.070
C14 #14 C4 #4 2.931 1.634 2.720 -1.086 5.681 4.053 0.067
C14 #14 C5 #5 4.439 -0.053 0.020 -0.074 0.000 4.053 0.067
C14 #14 C8 #8 3.746 -0.014 0.261 -0.274 -3.997 4.174 0.068
C14 #14 C9 #9 4.259 -0.063 0.038 -0.100 23.347 4.073 0.067
C14 #14 N10 #10 3.666 -0.030 0.225 -0.254 -17.777 4.032 0.068
C14 #14 O11 #11 2.829 1.545 2.575 -1.030 -15.185 3.909 0.064
C14 #14 C12 #12 3.606 -0.001 0.285 -0.286 12.515 4.053 0.067
C14 #14 C13 #13 4.531 -0.049 0.016 -0.064 0.000 4.053 0.067
N15 #15 C1 #1 3.476 0.080 0.450 -0.370 -7.307 4.055 0.068
N15 #15 C3 #3 3.563 0.022 0.337 -0.316 5.308 4.055 0.068
N15 #15 C4 #4 3.617 -0.046 0.188 -0.234 -6.972 3.914 0.070
N15 #15 O11 #11 3.600 -0.067 0.116 -0.183 18.077 3.742 0.071
N15 #15 C12 #12 4.240 -0.058 0.025 -0.083 -12.074 3.914 0.070
O16 #16 C1 #1 3.532 -0.018 0.220 -0.238 -7.359 3.916 0.061
O16 #16 C2 #2 4.056 -0.058 0.039 -0.097 -2.996 3.916 0.061
O16 #16 C3 #3 3.583 -0.032 0.185 -0.217 5.400 3.916 0.061
O16 #16 C6 #6 4.324 -0.042 0.010 -0.052 0.000 3.747 0.067
O16 #16 C7 #7 2.833 0.931 1.746 -0.814 -6.806 3.747 0.067
H4 #17 C2 #2 2.915 0.274 0.544 -0.271 0.000 3.793 0.025
H4 #17 C6 #6 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H4 #17 C7 #7 3.571 -0.028 0.031 -0.059 0.000 3.599 0.028
H4 #17 C8 #8 3.123 0.084 0.258 -0.174 0.000 3.793 0.025
H4 #17 C14 #14 3.012 0.147 0.360 -0.213 0.000 3.763 0.025
H4 #17 N15 #15 3.526 -0.030 0.034 -0.064 0.000 3.563 0.030
H41 #18 C1 #1 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H41 #18 C2 #2 2.769 0.538 0.915 -0.376 0.000 3.793 0.025
H41 #18 C6 #6 3.436 -0.026 0.050 -0.076 0.000 3.599 0.028
H41 #18 C7 #7 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028
H41 #18 C8 #8 3.287 0.019 0.144 -0.125 0.000 3.793 0.025
H41 #18 C14 #14 2.727 0.598 1.000 -0.402 0.000 3.763 0.025
H41 #18 N15 #15 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030
H5 #19 C3 #3 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025
H5 #19 C7 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H5 #19 C8 #8 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025
H5 #19 H4 #17 2.386 0.119 0.298 -0.179 0.000 2.970 0.022
H5 #19 H41 #18 2.539 0.028 0.147 -0.120 0.000 2.970 0.022
H51 #20 C3 #3 2.946 0.234 0.487 -0.253 0.000 3.793 0.025
H51 #20 C7 #7 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H51 #20 C8 #8 3.134 0.079 0.249 -0.170 0.000 3.793 0.025
H51 #20 H4 #17 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022
H51 #20 H41 #18 2.366 0.138 0.326 -0.189 0.000 2.970 0.022
H6 #21 C3 #3 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025
H6 #21 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H6 #21 C8 #8 3.453 -0.011 0.080 -0.091 0.000 3.793 0.025
H6 #21 H5 #19 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H6 #21 H51 #20 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H61 #22 C3 #3 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H61 #22 C4 #4 2.771 0.304 0.609 -0.305 0.000 3.599 0.028
H61 #22 C8 #8 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H61 #22 H4 #17 2.728 -0.013 0.063 -0.075 0.000 2.970 0.022
H61 #22 H5 #19 2.488 0.050 0.187 -0.136 0.000 2.970 0.022
H61 #22 H51 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H7 #23 C3 #3 3.139 0.076 0.244 -0.168 0.000 3.793 0.025
H7 #23 C4 #4 3.562 -0.028 0.032 -0.060 0.000 3.599 0.028
H7 #23 C5 #5 2.892 0.154 0.387 -0.232 0.000 3.599 0.028
H7 #23 C9 #9 2.898 0.172 0.410 -0.238 0.000 3.633 0.027
H7 #23 O16 #16 2.971 -0.013 0.124 -0.138 0.000 3.280 0.036
H7 #23 H51 #20 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H7 #23 H6 #21 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H7 #23 H61 #22 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022
H71 #24 C3 #3 3.307 0.014 0.134 -0.120 0.000 3.793 0.025
H71 #24 C4 #4 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028
H71 #24 C5 #5 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H71 #24 C9 #9 2.716 0.447 0.809 -0.361 0.000 3.633 0.027
H71 #24 O16 #16 2.626 0.213 0.519 -0.307 0.000 3.280 0.036
H71 #24 H6 #21 2.548 0.025 0.142 -0.117 0.000 2.970 0.022
H71 #24 H61 #22 2.381 0.124 0.305 -0.181 0.000 2.970 0.022
H10 #25 C2 #2 3.264 -0.029 0.053 -0.082 1.807 3.403 0.031
H10 #25 C8 #8 3.342 -0.031 0.039 -0.070 -3.363 3.403 0.031
H10 #25 O11 #11 2.473 -0.019 0.018 -0.037 -13.027 2.469 0.019
H10 #25 C12 #12 2.954 -0.010 0.120 -0.130 11.453 3.276 0.033
H10 #25 O16 #16 2.469 -0.019 0.017 -0.035 -20.849 2.443 0.019
H12 #26 C1 #1 2.566 1.241 1.852 -0.611 0.000 3.793 0.025
H12 #26 C2 #2 3.126 0.083 0.256 -0.173 0.000 3.793 0.025
H12 #26 N10 #10 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030
H12 #26 C14 #14 3.271 0.016 0.141 -0.125 0.000 3.763 0.025
H12 #26 N15 #15 3.811 -0.026 0.012 -0.038 0.000 3.563 0.030
H121 #27 C1 #1 2.634 0.948 1.465 -0.518 0.000 3.793 0.025
H121 #27 C2 #2 3.766 -0.025 0.027 -0.052 0.000 3.793 0.025
H121 #27 N10 #10 2.776 0.270 0.570 -0.300 0.000 3.563 0.030
H121 #27 H10 #25 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
H13 #28 C1 #1 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H13 #28 O11 #11 2.641 0.236 0.550 -0.314 0.000 3.325 0.035
H13 #28 H12 #26 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #28 H121 #27 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H131 #29 C1 #1 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025
H131 #29 O11 #11 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H131 #29 H12 #26 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H131 #29 H121 #27 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H132 #30 O11 #11 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H132 #30 H12 #26 2.494 0.047 0.182 -0.134 0.000 2.970 0.022
H132 #30 H121 #27 2.494 0.047 0.181 -0.134 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUGGOA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL2 #1 12 CL4 #2 12 CL5 #3 12 CL61 #4 12
CL62 #5 12 O11 #6 7 O12 #7 6 O61 #8 32
O62 #9 32 N6 #10 45 C1 #11 3 C2 #12 1
C3 #13 2 C4 #14 2 C5 #15 1 C6 #16 1
C7 #17 1 H1 #18 24 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL2 #1 CL CL4 #2 CL CL5 #3 CL CL61 #4 CL
CL62 #5 CL O11 #6 O=CO O12 #7 OC=O O61 #8 O2N
O62 #9 O2N N6 #10 NO2 C1 #11 COO C2 #12 CR
C3 #13 C=C C4 #14 C=C C5 #15 CR C6 #16 CR
C7 #17 CR H1 #18 HOCO H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL2 #1 -0.290 CL4 #2 -0.140 CL5 #3 -0.290 CL61 #4 -0.290
CL62 #5 -0.290 O11 #6 -0.570 O12 #7 -0.650 O61 #8 -0.520
O62 #9 -0.520 N6 #10 0.800 C1 #11 0.659 C2 #12 0.489
C3 #13 -0.288 C4 #14 0.002 C5 #15 0.428 C6 #16 0.820
C7 #17 0.000 H1 #18 0.500 H2 #19 0.150 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL2 #1 0.000 CL4 #2 0.000 CL5 #3 0.000 CL61 #4 0.000
CL62 #5 0.000 O11 #6 0.000 O12 #7 0.000 O61 #8 0.000
O62 #9 0.000 N6 #10 0.000 C1 #11 0.000 C2 #12 0.000
C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000
C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 90.33658
Bond Stretching 5.08516
Angle Bending 11.56321
Out-of-Plane Bending 0.08917
Stretch-Bend 1.87157
Bond Torsion
Rotatable Bonds 1.43245
Ring Bonds 0.00000
Total Torsion 1.43245
Nonbonded
vdW Repulsion 64.06123
vdW Attraction -41.50957
Net vdW 22.55166
Electrostatic 47.74336
RMS gradient = 3.06E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL2 #1 C2 #12 12 1 0 1.797 1.773 0.024 0.115 2.974
CL4 #2 C4 #14 12 2 0 1.749 1.720 0.029 0.199 3.390
CL5 #3 C5 #15 12 1 0 1.821 1.773 0.048 0.442 2.974
CL61 #4 C6 #16 12 1 0 1.800 1.773 0.027 0.145 2.974
CL62 #5 C6 #16 12 1 0 1.800 1.773 0.027 0.143 2.974
O11 #6 C1 #11 7 3 0 1.224 1.222 0.002 0.003 12.950
O12 #7 C1 #11 6 3 0 1.349 1.355 -0.006 0.013 5.801
O12 #7 H1 #18 6 24 0 0.982 0.981 0.001 0.000 7.403
O61 #8 N6 #10 32 45 0 1.241 1.233 0.008 0.046 9.420
O62 #9 N6 #10 32 45 0 1.244 1.233 0.011 0.076 9.420
N6 #10 C6 #16 45 1 0 1.540 1.480 0.060 0.882 3.844
C1 #11 C2 #12 3 1 0 1.541 1.492 0.049 0.652 4.190
C2 #12 C3 #13 1 2 0 1.525 1.482 0.043 0.547 4.539
C2 #12 C7 #17 1 1 0 1.536 1.508 0.028 0.226 4.258
C3 #13 C4 #14 2 2 0 1.352 1.333 0.019 0.248 9.505
C3 #13 H2 #19 2 5 0 1.093 1.083 0.010 0.033 5.170
C4 #14 C5 #15 2 1 0 1.529 1.482 0.047 0.666 4.539
C5 #15 C6 #16 1 1 0 1.556 1.508 0.048 0.634 4.258
C5 #15 H3 #20 1 5 0 1.090 1.093 -0.003 0.003 4.766
C7 #17 H4 #21 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #17 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #17 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 5.0852
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O12 #7 H1 3 6 24 0 105.098 111.948 -6.850 0.628 0.583
O61 N6 #10 O62 32 45 32 0 123.204 128.036 -4.832 0.776 1.467
O61 N6 #10 C6 32 45 1 0 118.381 118.182 0.199 0.001 1.260
O62 N6 #10 C6 32 45 1 0 118.402 118.182 0.220 0.001 1.260
O11 C1 #11 O12 7 3 6 0 119.113 124.425 -5.312 0.741 1.155
O11 C1 #11 C2 7 3 1 0 126.146 124.410 1.736 0.061 0.938
O12 C1 #11 C2 6 3 1 0 114.661 109.716 4.945 0.540 1.043
CL2 C2 #12 C1 12 1 3 0 107.128 106.064 1.064 0.028 1.136
CL2 C2 #12 C3 12 1 2 0 109.430 109.410 0.020 0.000 1.070
CL2 C2 #12 C7 12 1 1 0 107.673 108.679 -1.006 0.024 1.056
C1 C2 #12 C3 3 1 2 0 112.060 104.829 7.231 0.726 0.667
C1 C2 #12 C7 3 1 1 0 110.819 107.517 3.302 0.181 0.777
C3 C2 #12 C7 2 1 1 0 109.600 109.445 0.155 0.000 0.736
C2 C3 #13 C4 1 2 2 0 131.392 122.141 9.251 1.179 0.672
C2 C3 #13 H2 1 2 5 0 112.704 120.108 -7.404 0.564 0.446
C4 C3 #13 H2 2 2 5 0 115.886 121.004 -5.118 0.318 0.535
CL4 C4 #14 C3 12 2 2 0 115.810 120.132 -4.322 0.393 0.931
CL4 C4 #14 C5 12 2 1 0 115.698 115.343 0.355 0.003 0.983
C3 C4 #14 C5 2 2 1 0 128.488 122.141 6.347 0.567 0.672
CL5 C5 #15 C4 12 1 2 0 107.116 109.410 -2.294 0.125 1.070
CL5 C5 #15 C6 12 1 1 0 112.761 108.679 4.082 0.375 1.056
CL5 C5 #15 H3 12 1 5 0 102.846 108.162 -5.316 0.448 0.698
C4 C5 #15 C6 2 1 1 0 117.357 109.445 7.912 0.954 0.736
C4 C5 #15 H3 2 1 5 0 106.906 110.292 -3.386 0.163 0.632
C6 C5 #15 H3 1 1 5 0 108.736 110.549 -1.813 0.046 0.636
CL61 C6 #16 CL62 12 1 12 0 108.888 110.422 -1.534 0.057 1.096
CL61 C6 #16 N6 12 1 45 0 103.785 101.430 2.355 0.162 1.353
CL61 C6 #16 C5 12 1 1 0 112.995 108.679 4.316 0.418 1.056
CL62 C6 #16 N6 12 1 45 0 105.272 101.430 3.842 0.426 1.353
CL62 C6 #16 C5 12 1 1 0 114.758 108.679 6.079 0.819 1.056
N6 C6 #16 C5 45 1 1 0 110.306 105.028 5.278 0.704 1.197
C2 C7 #17 H4 1 1 5 0 110.943 110.549 0.394 0.002 0.636
C2 C7 #17 H5 1 1 5 0 111.670 110.549 1.121 0.017 0.636
C2 C7 #17 H6 1 1 5 0 112.042 110.549 1.493 0.031 0.636
H4 C7 #17 H5 5 1 5 0 107.699 108.836 -1.137 0.015 0.516
H4 C7 #17 H6 5 1 5 0 107.012 108.836 -1.824 0.038 0.516
H5 C7 #17 H6 5 1 5 0 107.228 108.836 -1.608 0.030 0.516
TOTAL ANGLE STRAIN ENERGY = 11.5632
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O12 #7 H1 3 6 24 0 105.098 -6.850 -0.006 0.021 0.215
H1 O12 #7 C1 24 6 3 0 105.098 -6.850 0.001 -0.001 0.064
O61 N6 #10 O62 32 45 32 0 123.204 -4.832 0.008 -0.030 0.300
O62 N6 #10 O61 32 45 32 0 123.204 -4.832 0.011 -0.039 0.300
O61 N6 #10 C6 32 45 1 0 118.381 0.199 0.008 0.001 0.300
C6 N6 #10 O61 1 45 32 0 118.381 0.199 0.060 0.009 0.300
O62 N6 #10 C6 32 45 1 0 118.402 0.220 0.011 0.002 0.300
C6 N6 #10 O62 1 45 32 0 118.402 0.220 0.060 0.010 0.300
O11 C1 #11 O12 7 3 6 0 119.113 -5.312 0.002 -0.013 0.578
O12 C1 #11 O11 6 3 7 0 119.113 -5.312 -0.006 0.037 0.494
O11 C1 #11 C2 7 3 1 0 126.146 1.736 0.002 0.006 0.856
C2 C1 #11 O11 1 3 7 0 126.146 1.736 0.049 0.033 0.154
O12 C1 #11 C2 6 3 1 0 114.661 4.945 -0.006 -0.051 0.732
C2 C1 #11 O12 1 3 6 0 114.661 4.945 0.049 0.205 0.338
CL2 C2 #12 C1 12 1 3 0 107.128 1.064 0.024 0.032 0.500
C1 C2 #12 CL2 3 1 12 0 107.128 1.064 0.049 0.039 0.300
CL2 C2 #12 C3 12 1 2 0 109.430 0.020 0.024 0.001 0.500
C3 C2 #12 CL2 2 1 12 0 109.430 0.020 0.043 0.001 0.300
CL2 C2 #12 C7 12 1 1 0 107.673 -1.006 0.024 -0.023 0.386
C7 C2 #12 CL2 1 1 12 0 107.673 -1.006 0.028 -0.012 0.176
C1 C2 #12 C3 3 1 2 0 112.060 7.231 0.049 0.019 0.022
C3 C2 #12 C1 2 1 3 0 112.060 7.231 0.043 0.160 0.206
C1 C2 #12 C7 3 1 1 0 110.819 3.302 0.049 0.037 0.092
C7 C2 #12 C1 1 1 3 0 110.819 3.302 0.028 0.049 0.211
C3 C2 #12 C7 2 1 1 0 109.600 0.155 0.043 0.003 0.197
C7 C2 #12 C3 1 1 2 0 109.600 0.155 0.028 0.001 0.136
C2 C3 #13 C4 1 2 2 0 131.392 9.251 0.043 0.201 0.203
C4 C3 #13 C2 2 2 1 0 131.392 9.251 0.019 0.093 0.207
C2 C3 #13 H2 1 2 5 0 112.704 -7.404 0.043 -0.171 0.215
H2 C3 #13 C2 5 2 1 0 112.704 -7.404 0.010 -0.023 0.128
C4 C3 #13 H2 2 2 5 0 115.886 -5.118 0.019 -0.052 0.207
H2 C3 #13 C4 5 2 2 0 115.886 -5.118 0.010 -0.019 0.157
CL4 C4 #14 C3 12 2 2 0 115.810 -4.322 0.029 -0.160 0.500
C3 C4 #14 CL4 2 2 12 0 115.810 -4.322 0.019 -0.063 0.300
CL4 C4 #14 C5 12 2 1 0 115.698 0.355 0.029 0.013 0.500
C5 C4 #14 CL4 1 2 12 0 115.698 0.355 0.047 0.013 0.300
C3 C4 #14 C5 2 2 1 0 128.488 6.347 0.019 0.064 0.207
C5 C4 #14 C3 1 2 2 0 128.488 6.347 0.047 0.153 0.203
CL5 C5 #15 C4 12 1 2 0 107.116 -2.294 0.048 -0.137 0.500
C4 C5 #15 CL5 2 1 12 0 107.116 -2.294 0.047 -0.082 0.300
CL5 C5 #15 C6 12 1 1 0 112.761 4.082 0.048 0.189 0.386
C6 C5 #15 CL5 1 1 12 0 112.761 4.082 0.048 0.086 0.176
CL5 C5 #15 H3 12 1 5 0 102.846 -5.316 0.048 -0.242 0.380
H3 C5 #15 CL5 5 1 12 0 102.846 -5.316 -0.003 -0.001 -0.018
C4 C5 #15 C6 2 1 1 0 117.357 7.912 0.047 0.185 0.197
C6 C5 #15 C4 1 1 2 0 117.357 7.912 0.048 0.129 0.136
C4 C5 #15 H3 2 1 5 0 106.906 -3.386 0.047 -0.094 0.234
H3 C5 #15 C4 5 1 2 0 106.906 -3.386 -0.003 0.002 0.088
C6 C5 #15 H3 1 1 5 0 108.736 -1.813 0.048 -0.049 0.227
H3 C5 #15 C6 5 1 1 0 108.736 -1.813 -0.003 0.001 0.070
CL61 C6 #16 CL62 12 1 12 0 108.888 -1.534 0.027 -0.052 0.508
CL62 C6 #16 CL61 12 1 12 0 108.888 -1.534 0.027 -0.052 0.508
CL61 C6 #16 N6 12 1 45 0 103.785 2.355 0.027 0.079 0.500
N6 C6 #16 CL61 45 1 12 0 103.785 2.355 0.060 0.106 0.300
CL61 C6 #16 C5 12 1 1 0 112.995 4.316 0.027 0.112 0.386
C5 C6 #16 CL61 1 1 12 0 112.995 4.316 0.048 0.091 0.176
CL62 C6 #16 N6 12 1 45 0 105.272 3.842 0.027 0.128 0.500
N6 C6 #16 CL62 45 1 12 0 105.272 3.842 0.060 0.173 0.300
CL62 C6 #16 C5 12 1 1 0 114.758 6.079 0.027 0.156 0.386
C5 C6 #16 CL62 1 1 12 0 114.758 6.079 0.048 0.128 0.176
N6 C6 #16 C5 45 1 1 0 110.306 5.278 0.060 0.238 0.300
C5 C6 #16 N6 1 1 45 0 110.306 5.278 0.048 0.190 0.300
C2 C7 #17 H4 1 1 5 0 110.943 0.394 0.028 0.006 0.227
H4 C7 #17 C2 5 1 1 0 110.943 0.394 0.004 0.000 0.070
C2 C7 #17 H5 1 1 5 0 111.670 1.121 0.028 0.018 0.227
H5 C7 #17 C2 5 1 1 0 111.670 1.121 0.004 0.001 0.070
C2 C7 #17 H6 1 1 5 0 112.042 1.493 0.028 0.024 0.227
H6 C7 #17 C2 5 1 1 0 112.042 1.493 0.003 0.001 0.070
H4 C7 #17 H5 5 1 5 0 107.699 -1.137 0.004 -0.001 0.115
H5 C7 #17 H4 5 1 5 0 107.699 -1.137 0.004 -0.001 0.115
H4 C7 #17 H6 5 1 5 0 107.012 -1.824 0.004 -0.002 0.115
H6 C7 #17 H4 5 1 5 0 107.012 -1.824 0.003 -0.002 0.115
H5 C7 #17 H6 5 1 5 0 107.228 -1.608 0.004 -0.002 0.115
H6 C7 #17 H5 5 1 5 0 107.228 -1.608 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8716
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O61 N6 O62 C6 #16 32 45 32 1 1.200 0.005 0.150
O61 N6 C6 O62 #9 32 45 1 32 -1.141 0.004 0.150
O62 N6 C6 O61 #8 32 45 1 32 1.142 0.004 0.150
O11 C1 O12 C2 #12 7 3 6 1 2.778 0.024 0.141
O11 C1 C2 O12 #7 7 3 1 6 -3.005 0.028 0.141
O12 C1 C2 O11 #6 6 3 1 7 2.670 0.022 0.141
C2 C3 C4 H2 #19 1 2 2 5 -1.505 0.001 0.013
C2 C3 H2 C4 #14 1 2 5 2 1.224 0.000 0.013
C4 C3 H2 C2 #12 2 2 5 1 -1.255 0.000 0.013
CL4 C4 C3 C5 #15 12 2 2 1 -0.609 0.000 0.020
CL4 C4 C5 C3 #13 12 2 1 2 0.609 0.000 0.020
C3 C4 C5 CL4 #2 2 2 1 12 -0.701 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0892
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL2 C2 #12 C1 #11 O11 12 1 3 7 0 92.644 0.627 0.000 0.400 0.400
CL2 C2 #12 C1 #11 O12 12 1 3 6 0 -84.049 0.500 0.000 0.400 0.300
CL2 C2 #12 C3 #13 C4 12 1 2 2 0 -55.497 -0.009 0.000 0.000 -0.650
CL2 C2 #12 C3 #13 H2 12 1 2 5 0 122.872 0.000 0.000 0.000 0.000
CL2 C2 #12 C7 #17 H4 12 1 1 5 0 175.413 0.003 0.678 -0.602 0.398
CL2 C2 #12 C7 #17 H5 12 1 1 5 0 -64.432 0.001 0.678 -0.602 0.398
CL2 C2 #12 C7 #17 H6 12 1 1 5 0 55.881 0.121 0.678 -0.602 0.398
CL4 C4 #14 C3 #13 C2 12 2 2 1 0 177.164 0.029 0.000 12.000 0.000
CL4 C4 #14 C3 #13 H2 12 2 2 5 0 -1.164 0.005 0.000 12.000 0.000
CL4 C4 #14 C5 #15 CL5 12 2 1 12 0 -74.599 0.000 0.000 0.000 0.000
CL4 C4 #14 C5 #15 C6 12 2 1 1 0 53.362 0.000 0.000 0.000 0.000
CL4 C4 #14 C5 #15 H3 12 2 1 5 0 175.723 0.000 0.000 0.000 0.000
CL5 C5 #15 C4 #14 C3 12 1 2 2 0 104.624 -0.550 0.000 0.000 -0.650
CL5 C5 #15 C6 #16 CL61 12 1 1 12 0 170.307 0.056 0.000 0.000 0.893
CL5 C5 #15 C6 #16 CL62 12 1 1 12 0 44.648 0.137 0.000 0.000 0.893
CL5 C5 #15 C6 #16 N6 12 1 1 45 0 -74.033 0.039 0.000 0.000 0.300
CL61 C6 #16 N6 #10 O61 12 1 45 32 0 113.574 0.097 0.000 0.000 0.100
CL61 C6 #16 N6 #10 O62 12 1 45 32 0 -65.128 0.002 0.000 0.000 0.100
CL61 C6 #16 C5 #15 C4 12 1 1 2 0 45.107 0.043 0.000 0.000 0.300
CL61 C6 #16 C5 #15 H3 12 1 1 5 0 -76.308 -0.081 0.678 -0.602 0.398
CL62 C6 #16 N6 #10 O61 12 1 45 32 0 -132.063 0.090 0.000 0.000 0.100
CL62 C6 #16 N6 #10 O62 12 1 45 32 0 49.235 0.008 0.000 0.000 0.100
CL62 C6 #16 C5 #15 C4 12 1 1 2 0 -80.552 0.079 0.000 0.000 0.300
CL62 C6 #16 C5 #15 H3 12 1 1 5 0 158.033 0.058 0.678 -0.602 0.398
O11 C1 #11 O12 #7 H1 7 3 6 24 0 -1.221 1.607 1.662 6.152 -0.058
O11 C1 #11 C2 #12 C3 7 3 1 2 0 -27.387 -0.372 -0.758 0.112 0.563
O11 C1 #11 C2 #12 C7 7 3 1 1 0 -150.161 0.250 0.825 0.139 0.325
O12 C1 #11 C2 #12 C3 6 3 1 2 0 155.920 0.171 0.000 0.400 0.300
O12 C1 #11 C2 #12 C7 6 3 1 1 0 33.147 -0.123 -0.117 -0.333 0.202
O61 N6 #10 C6 #16 C5 32 45 1 1 0 -7.736 0.096 0.000 0.000 0.100
O62 N6 #10 C6 #16 C5 32 45 1 1 0 173.562 0.003 0.000 0.000 0.100
N6 C6 #16 C5 #15 C4 45 1 1 2 0 160.767 0.070 0.000 0.000 0.300
N6 C6 #16 C5 #15 H3 45 1 1 5 0 39.352 0.079 0.000 0.000 0.300
C1 C2 #12 C3 #13 C4 3 1 2 2 0 63.182 -0.806 -0.577 -0.482 -0.427
C1 C2 #12 C3 #13 H2 3 1 2 5 0 -118.449 0.144 0.082 0.000 0.123
C1 C2 #12 C7 #17 H4 3 1 1 5 0 58.553 -0.153 -0.256 0.058 0.000
C1 C2 #12 C7 #17 H5 3 1 1 5 0 178.708 0.000 -0.256 0.058 0.000
C1 C2 #12 C7 #17 H6 3 1 1 5 0 -60.980 -0.146 -0.256 0.058 0.000
C2 C1 #11 O12 #7 H1 1 3 6 24 0 175.723 0.020 -1.166 5.078 -0.545
C2 C3 #13 C4 #14 C5 1 2 2 1 0 -2.057 -0.387 -0.403 12.000 0.000
C3 C2 #12 C7 #17 H4 2 1 1 5 0 -65.636 -0.111 0.321 -0.411 0.144
C3 C2 #12 C7 #17 H5 2 1 1 5 0 54.519 -0.016 0.321 -0.411 0.144
C3 C2 #12 C7 #17 H6 2 1 1 5 0 174.831 0.000 0.321 -0.411 0.144
C3 C4 #14 C5 #15 C6 2 2 1 1 0 -127.415 -0.531 -0.494 0.274 -0.630
C3 C4 #14 C5 #15 H3 2 2 1 5 0 -5.055 -0.029 0.501 -0.410 -0.535
C4 C3 #13 C2 #12 C7 2 2 1 1 0 -173.357 -0.017 -0.494 0.274 -0.630
C5 C4 #14 C3 #13 H2 1 2 2 5 0 179.615 0.001 0.000 12.000 0.000
C7 C2 #12 C3 #13 H2 1 1 2 5 0 5.012 0.427 0.075 0.000 0.358
TOTAL TORSION STRAIN ENERGY = 1.4324
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
71.727 22.552 64.061 -41.510 47.743 1.432
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL4 #2 CL2 #1 4.899 -0.142 0.026 -0.168 2.724 4.089 0.276
CL5 #3 CL2 #1 3.764 -0.168 0.781 -0.948 7.323 4.089 0.276
CL5 #3 CL4 #2 3.468 0.458 2.070 -1.612 2.874 4.089 0.276
CL61 #4 CL4 #2 3.708 -0.108 0.938 -1.046 3.588 4.089 0.276
CL61 #4 CL5 #3 4.453 -0.224 0.091 -0.316 4.652 4.089 0.276
CL62 #5 CL4 #2 3.364 0.964 2.925 -1.961 3.949 4.089 0.276
CL62 #5 CL5 #3 3.266 1.684 4.059 -2.374 6.316 4.089 0.276
O11 #6 CL2 #1 3.446 -0.022 0.502 -0.524 11.776 3.845 0.128
O11 #6 CL61 #4 3.158 0.465 1.388 -0.922 17.111 3.845 0.128
O12 #7 CL2 #1 3.309 0.165 0.891 -0.726 13.978 3.866 0.132
O61 #8 CL5 #3 3.270 0.283 1.112 -0.830 15.084 3.888 0.135
O61 #8 CL61 #4 3.510 -0.042 0.482 -0.524 10.549 3.888 0.135
O61 #8 CL62 #5 3.678 -0.115 0.271 -0.387 10.075 3.888 0.135
O61 #8 O11 #6 3.751 -0.069 0.038 -0.107 25.896 3.559 0.076
O62 #9 CL5 #3 4.441 -0.089 0.024 -0.112 11.150 3.888 0.135
O62 #9 CL61 #4 3.033 1.203 2.550 -1.347 12.182 3.888 0.135
O62 #9 CL62 #5 2.919 2.070 3.793 -1.723 12.651 3.888 0.135
N6 #10 CL4 #2 4.796 -0.078 0.016 -0.094 -7.673 4.059 0.141
N6 #10 CL5 #3 3.373 0.396 1.335 -0.939 -16.874 4.059 0.141
N6 #10 O11 #6 3.924 -0.065 0.045 -0.110 -38.090 3.805 0.067
C1 #11 CL4 #2 4.874 -0.068 0.012 -0.079 -6.222 4.038 0.136
C1 #11 CL5 #3 4.893 -0.066 0.011 -0.077 -12.838 4.038 0.136
C1 #11 CL61 #4 4.182 -0.130 0.087 -0.217 -14.994 4.038 0.136
C2 #12 CL4 #2 4.139 -0.131 0.092 -0.223 -4.071 4.017 0.136
C2 #12 CL5 #3 4.319 -0.116 0.053 -0.169 -10.782 4.017 0.136
C2 #12 CL61 #4 4.710 -0.079 0.017 -0.095 -9.897 4.017 0.136
C3 #13 CL5 #3 3.678 0.005 0.597 -0.592 5.584 4.142 0.136
C3 #13 CL61 #4 3.986 -0.128 0.223 -0.351 6.877 4.142 0.136
C3 #13 CL62 #5 4.915 -0.074 0.014 -0.089 5.590 4.142 0.136
C3 #13 O11 #6 2.921 1.018 1.830 -0.812 13.771 3.916 0.061
C3 #13 O12 #7 3.719 -0.053 0.128 -0.182 12.380 3.936 0.063
C4 #14 CL2 #1 3.325 0.767 1.904 -1.137 -0.039 4.142 0.136
C4 #14 CL61 #4 3.191 1.469 2.948 -1.479 -0.040 4.142 0.136
C4 #14 CL62 #5 3.586 0.109 0.806 -0.697 -0.036 4.142 0.136
C4 #14 O11 #6 3.179 0.277 0.748 -0.471 -0.106 3.916 0.061
C4 #14 O61 #8 4.169 -0.058 0.033 -0.091 -0.074 3.955 0.064
C4 #14 N6 #10 3.929 -0.063 0.124 -0.187 0.090 4.115 0.069
C4 #14 C1 #11 3.278 0.393 0.960 -0.567 0.089 4.095 0.067
C5 #15 CL2 #1 3.473 0.115 0.817 -0.702 -11.706 4.017 0.136
C5 #15 O11 #6 3.082 0.233 0.707 -0.473 -25.876 3.747 0.067
C5 #15 O61 #8 2.700 2.037 3.282 -1.245 -20.164 3.795 0.069
C5 #15 O62 #9 3.692 -0.067 0.098 -0.165 -14.818 3.795 0.069
C5 #15 C1 #11 3.533 -0.005 0.281 -0.285 26.152 3.961 0.068
C5 #15 C2 #12 3.313 0.141 0.558 -0.417 15.513 3.938 0.068
C6 #16 CL4 #2 3.288 0.528 1.526 -0.998 -8.567 4.017 0.136
C6 #16 O11 #6 3.548 -0.057 0.133 -0.190 -43.151 3.747 0.067
C6 #16 C1 #11 4.391 -0.051 0.018 -0.069 40.416 3.961 0.068
C6 #16 C3 #13 3.785 -0.047 0.168 -0.215 -15.349 4.075 0.067
C7 #17 O11 #6 3.659 -0.065 0.090 -0.155 0.000 3.747 0.067
C7 #17 O12 #7 2.764 1.417 2.431 -1.014 0.000 3.771 0.068
C7 #17 C4 #14 3.827 -0.054 0.147 -0.200 0.000 4.075 0.067
H1 #18 O11 #6 2.204 -0.006 0.069 -0.074 -31.493 2.443 0.019
H1 #18 C2 #12 3.249 -0.033 0.037 -0.070 18.463 3.276 0.033
H2 #19 CL2 #1 3.495 -0.043 0.113 -0.156 -3.056 3.713 0.053
H2 #19 CL4 #2 2.658 1.448 2.360 -0.912 -1.931 3.713 0.053
H2 #19 C1 #11 3.287 -0.010 0.096 -0.105 7.378 3.633 0.027
H2 #19 C5 #15 3.534 -0.028 0.035 -0.063 4.464 3.599 0.028
H2 #19 C7 #17 2.503 1.066 1.651 -0.586 0.000 3.599 0.028
H3 #20 CL2 #1 2.844 0.614 1.206 -0.591 0.000 3.713 0.053
H3 #20 CL4 #2 3.693 -0.053 0.056 -0.109 0.000 3.713 0.053
H3 #20 CL61 #4 3.132 0.102 0.420 -0.318 0.000 3.713 0.053
H3 #20 CL62 #5 3.733 -0.052 0.049 -0.101 0.000 3.713 0.053
H3 #20 O11 #6 2.401 0.765 1.308 -0.544 0.000 3.280 0.036
H3 #20 O61 #8 2.323 1.427 2.185 -0.758 0.000 3.368 0.034
H3 #20 N6 #10 2.608 0.824 1.326 -0.502 0.000 3.667 0.028
H3 #20 C1 #11 2.823 0.260 0.542 -0.282 0.000 3.633 0.027
H3 #20 C2 #12 2.862 0.185 0.434 -0.249 0.000 3.599 0.028
H3 #20 C3 #13 2.690 0.754 1.207 -0.453 0.000 3.793 0.025
H4 #21 CL2 #1 3.687 -0.053 0.057 -0.110 0.000 3.713 0.053
H4 #21 O12 #7 2.926 0.010 0.172 -0.162 0.000 3.325 0.035
H4 #21 C1 #11 2.777 0.330 0.643 -0.313 0.000 3.633 0.027
H4 #21 C3 #13 2.802 0.465 0.814 -0.349 0.000 3.793 0.025
H4 #21 H2 #19 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H5 #22 CL2 #1 2.940 0.370 0.848 -0.477 0.000 3.713 0.053
H5 #22 C1 #11 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027
H5 #22 C3 #13 2.723 0.654 1.072 -0.418 0.000 3.793 0.025
H5 #22 C4 #14 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025
H5 #22 H2 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H6 #23 CL2 #1 2.868 0.544 1.104 -0.560 0.000 3.713 0.053
H6 #23 O12 #7 2.537 0.434 0.841 -0.407 0.000 3.325 0.035
H6 #23 C1 #11 2.813 0.275 0.563 -0.288 0.000 3.633 0.027
H6 #23 C3 #13 3.471 -0.013 0.075 -0.088 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUGLOF
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 5 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
SUBRING 4 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 20
C5 #5 20 C6 #6 20 C7 #7 20 C8 #8 20
C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45
N3 #13 45 O1 #14 32 O2 #15 32 O3 #16 32
O4 #17 32 O5 #18 32 O6 #19 32 H1 #20 5
H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5
H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR4R
C5 #5 CR4R C6 #6 CR4R C7 #7 CR4R C8 #8 CR4R
C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2
N3 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O2N
O4 #17 O2N O5 #18 O2N O6 #19 O2N H1 #20 HC
H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC
H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.241 C8 #8 0.000
C9 #9 0.480 C10 #10 0.000 N1 #11 0.800 N2 #12 0.800
N3 #13 0.799 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.520
O4 #17 -0.520 O5 #18 -0.520 O6 #19 -0.520 H1 #20 0.000
H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000
H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000
O4 #17 0.000 O5 #18 0.000 O6 #19 0.000 H1 #20 0.000
H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000
H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.29487
Bond Stretching 3.98817
Angle Bending 43.50778
Out-of-Plane Bending 0.05538
Stretch-Bend -2.08337
Bond Torsion
Rotatable Bonds 0.62717
Ring Bonds 11.47085
Total Torsion 12.09801
Nonbonded
vdW Repulsion 63.49792
vdW Attraction -40.90643
Net vdW 22.59149
Electrostatic -54.86259
RMS gradient = 1.47E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C4 #4 20 20 0 1.568 1.526 0.042 0.435 3.663
C1 #1 C6 #6 20 20 0 1.557 1.526 0.031 0.241 3.663
C1 #1 C9 #9 20 1 0 1.525 1.504 0.021 0.137 4.650
C1 #1 H1 #20 20 5 0 1.092 1.093 -0.001 0.001 4.852
C2 #2 C3 #3 1 1 0 1.560 1.508 0.052 0.751 4.258
C2 #2 C7 #7 1 20 0 1.549 1.504 0.045 0.625 4.650
C2 #2 C9 #9 1 1 0 1.535 1.508 0.027 0.205 4.258
C2 #2 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 C4 #4 1 20 0 1.553 1.504 0.049 0.723 4.650
C3 #3 C10 #10 1 1 0 1.526 1.508 0.018 0.094 4.258
C3 #3 H3 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C4 #4 C5 #5 20 20 0 1.549 1.526 0.023 0.139 3.663
C4 #4 H4 #23 20 5 0 1.090 1.093 -0.003 0.003 4.852
C5 #5 C6 #6 20 20 0 1.525 1.526 -0.001 0.000 3.663
C5 #5 C8 #8 20 20 0 1.550 1.526 0.024 0.149 3.663
C5 #5 H5 #24 20 5 0 1.087 1.093 -0.006 0.013 4.852
C6 #6 C7 #7 20 20 0 1.545 1.526 0.019 0.096 3.663
C6 #6 H6 #25 20 5 0 1.087 1.093 -0.006 0.011 4.852
C7 #7 C8 #8 20 20 0 1.552 1.526 0.026 0.173 3.663
C7 #7 N3 #13 20 45 0 1.481 1.480 0.001 0.001 3.844
C8 #8 C10 #10 20 1 0 1.520 1.504 0.016 0.087 4.650
C8 #8 H7 #26 20 5 0 1.090 1.093 -0.003 0.002 4.852
C9 #9 N1 #11 1 45 0 1.486 1.480 0.006 0.009 3.844
C9 #9 N2 #12 1 45 0 1.490 1.480 0.010 0.030 3.844
C10 #10 H8 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #10 H9 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
N1 #11 O1 #14 45 32 0 1.237 1.233 0.004 0.010 9.420
N1 #11 O2 #15 45 32 0 1.237 1.233 0.004 0.012 9.420
N2 #12 O3 #16 45 32 0 1.238 1.233 0.005 0.017 9.420
N2 #12 O4 #17 45 32 0 1.238 1.233 0.005 0.017 9.420
N3 #13 O5 #18 45 32 0 1.234 1.233 0.001 0.001 9.420
N3 #13 O6 #19 45 32 0 1.235 1.233 0.002 0.003 9.420
TOTAL BOND STRAIN ENERGY = 3.9882
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 C1 #1 C6 20 20 20 4 87.482 90.294 -2.812 0.203 1.149
C4 C1 #1 C9 20 20 1 0 104.724 113.313 -8.589 0.861 0.502
C4 C1 #1 H1 20 20 5 0 116.553 113.940 2.613 0.083 0.564
C6 C1 #1 C9 20 20 1 0 103.801 113.313 -9.512 1.062 0.502
C6 C1 #1 H1 20 20 5 0 115.978 113.940 2.038 0.051 0.564
C9 C1 #1 H1 1 20 5 0 122.281 114.057 8.224 0.583 0.417
C3 C2 #2 C7 1 1 20 0 97.792 108.659 -10.867 2.844 1.021
C3 C2 #2 C9 1 1 1 0 103.190 109.608 -6.418 0.803 0.851
C3 C2 #2 H2 1 1 5 0 113.841 110.549 3.292 0.148 0.636
C7 C2 #2 C9 20 1 1 0 105.021 108.659 -3.638 0.304 1.021
C7 C2 #2 H2 20 1 5 0 115.286 111.000 4.286 0.276 0.706
C9 C2 #2 H2 1 1 5 0 118.986 110.549 8.437 0.934 0.636
C2 C3 #3 C4 1 1 20 0 99.931 108.659 -8.728 1.809 1.021
C2 C3 #3 C10 1 1 1 0 104.285 109.608 -5.323 0.548 0.851
C2 C3 #3 H3 1 1 5 0 115.394 110.549 4.845 0.316 0.636
C4 C3 #3 C10 20 1 1 0 104.536 108.659 -4.123 0.391 1.021
C4 C3 #3 H3 20 1 5 0 114.422 111.000 3.422 0.177 0.706
C10 C3 #3 H3 1 1 5 0 116.338 110.549 5.789 0.448 0.636
C1 C4 #4 C3 20 20 1 0 106.034 113.313 -7.279 0.613 0.502
C1 C4 #4 C5 20 20 20 4 88.664 90.294 -1.630 0.068 1.149
C1 C4 #4 H4 20 20 5 0 119.051 113.940 5.111 0.311 0.564
C3 C4 #4 C5 1 20 20 0 102.270 113.313 -11.043 1.445 0.502
C3 C4 #4 H4 1 20 5 0 118.511 114.057 4.454 0.176 0.417
C5 C4 #4 H4 20 20 5 0 117.409 113.940 3.469 0.145 0.564
C4 C5 #5 C6 20 20 20 4 89.311 90.294 -0.983 0.024 1.149
C4 C5 #5 C8 20 20 20 0 105.046 108.644 -3.598 0.293 1.008
C4 C5 #5 H5 20 20 5 0 121.105 113.940 7.165 0.603 0.564
C6 C5 #5 C8 20 20 20 4 89.812 90.294 -0.482 0.006 1.149
C6 C5 #5 H5 20 20 5 0 119.791 113.940 5.851 0.406 0.564
C8 C5 #5 H5 20 20 5 0 123.137 113.940 9.197 0.979 0.564
C1 C6 #6 C5 20 20 20 4 89.961 90.294 -0.333 0.003 1.149
C1 C6 #6 C7 20 20 20 0 104.380 108.644 -4.264 0.414 1.008
C1 C6 #6 H6 20 20 5 0 122.717 113.940 8.777 0.894 0.564
C5 C6 #6 C7 20 20 20 4 88.656 90.294 -1.638 0.068 1.149
C5 C6 #6 H6 20 20 5 0 119.131 113.940 5.191 0.321 0.564
C7 C6 #6 H6 20 20 5 0 122.822 113.940 8.882 0.915 0.564
C2 C7 #7 C6 1 20 20 0 103.447 113.313 -9.866 1.145 0.502
C2 C7 #7 C8 1 20 20 0 107.966 113.313 -5.347 0.326 0.502
C2 C7 #7 N3 1 20 45 0 116.775 108.074 8.701 1.764 1.132
C6 C7 #7 C8 20 20 20 4 88.993 90.294 -1.301 0.043 1.149
C6 C7 #7 N3 20 20 45 0 118.958 110.090 8.868 1.752 1.083
C8 C7 #7 N3 20 20 45 0 116.764 110.090 6.674 1.008 1.083
C5 C8 #8 C7 20 20 20 4 87.509 90.294 -2.785 0.199 1.149
C5 C8 #8 C10 20 20 1 0 103.032 113.313 -10.281 1.247 0.502
C5 C8 #8 H7 20 20 5 0 116.635 113.940 2.695 0.088 0.564
C7 C8 #8 C10 20 20 1 0 104.207 113.313 -9.106 0.971 0.502
C7 C8 #8 H7 20 20 5 0 118.683 113.940 4.743 0.269 0.564
C10 C8 #8 H7 1 20 5 0 120.942 114.057 6.885 0.413 0.417
C1 C9 #9 C2 20 1 1 0 97.096 108.659 -11.563 3.234 1.021
C1 C9 #9 N1 20 1 45 0 114.542 106.335 8.207 1.627 1.169
C1 C9 #9 N2 20 1 45 0 114.044 106.335 7.709 1.441 1.169
C2 C9 #9 N1 1 1 45 0 114.413 105.028 9.385 2.160 1.197
C2 C9 #9 N2 1 1 45 0 113.423 105.028 8.395 1.741 1.197
N1 C9 #9 N2 45 1 45 0 103.807 102.088 1.719 0.089 1.391
C3 C10 #10 C8 1 1 20 0 97.031 108.659 -11.628 3.272 1.021
C3 C10 #10 H8 1 1 5 0 112.597 110.549 2.048 0.058 0.636
C3 C10 #10 H9 1 1 5 0 112.648 110.549 2.099 0.061 0.636
C8 C10 #10 H8 20 1 5 0 112.437 111.000 1.437 0.032 0.706
C8 C10 #10 H9 20 1 5 0 111.929 111.000 0.929 0.013 0.706
H8 C10 #10 H9 5 1 5 0 109.752 108.836 0.916 0.009 0.516
C9 N1 #11 O1 1 45 32 0 117.353 118.182 -0.829 0.019 1.260
C9 N1 #11 O2 1 45 32 0 117.489 118.182 -0.693 0.013 1.260
O1 N1 #11 O2 32 45 32 0 125.139 128.036 -2.897 0.275 1.467
C9 N2 #12 O3 1 45 32 0 117.652 118.182 -0.530 0.008 1.260
C9 N2 #12 O4 1 45 32 0 117.580 118.182 -0.602 0.010 1.260
O3 N2 #12 O4 32 45 32 0 124.733 128.036 -3.303 0.359 1.467
C7 N3 #13 O5 20 45 32 0 117.228 118.893 -1.665 0.077 1.245
C7 N3 #13 O6 20 45 32 0 116.808 118.893 -2.085 0.120 1.245
O5 N3 #13 O6 32 45 32 0 125.963 128.036 -2.073 0.140 1.467
TOTAL ANGLE STRAIN ENERGY = 43.5078
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 C1 #1 C6 20 20 20 4 87.482 -2.812 0.042 -0.085 0.283
C6 C1 #1 C4 20 20 20 4 87.482 -2.812 0.031 -0.062 0.283
C4 C1 #1 C9 20 20 1 0 104.724 -8.589 0.042 -0.004 0.004
C9 C1 #1 C4 1 20 20 0 104.724 -8.589 0.021 -0.080 0.179
C4 C1 #1 H1 20 20 5 0 116.553 2.613 0.042 0.022 0.079
H1 C1 #1 C4 5 20 20 0 116.553 2.613 -0.001 -0.001 0.101
C6 C1 #1 C9 20 20 1 0 103.801 -9.512 0.031 -0.003 0.004
C9 C1 #1 C6 1 20 20 0 103.801 -9.512 0.021 -0.088 0.179
C6 C1 #1 H1 20 20 5 0 115.978 2.038 0.031 0.013 0.079
H1 C1 #1 C6 5 20 20 0 115.978 2.038 -0.001 -0.001 0.101
C9 C1 #1 H1 1 20 5 0 122.281 8.224 0.021 0.124 0.290
H1 C1 #1 C9 5 20 1 0 122.281 8.224 -0.001 -0.003 0.098
C3 C2 #2 C7 1 1 20 0 97.792 -10.867 0.052 -0.427 0.300
C7 C2 #2 C3 20 1 1 0 97.792 -10.867 0.045 -0.370 0.300
C3 C2 #2 C9 1 1 1 0 103.190 -6.418 0.052 -0.173 0.206
C9 C2 #2 C3 1 1 1 0 103.190 -6.418 0.027 -0.088 0.206
C3 C2 #2 H2 1 1 5 0 113.841 3.292 0.052 0.098 0.227
H2 C2 #2 C3 5 1 1 0 113.841 3.292 0.000 0.000 0.070
C7 C2 #2 C9 20 1 1 0 105.021 -3.638 0.045 -0.124 0.300
C9 C2 #2 C7 1 1 20 0 105.021 -3.638 0.027 -0.073 0.300
C7 C2 #2 H2 20 1 5 0 115.286 4.286 0.045 0.159 0.327
H2 C2 #2 C7 5 1 20 0 115.286 4.286 0.000 0.000 0.069
C9 C2 #2 H2 1 1 5 0 118.986 8.437 0.027 0.128 0.227
H2 C2 #2 C9 5 1 1 0 118.986 8.437 0.000 0.000 0.070
C2 C3 #3 C4 1 1 20 0 99.931 -8.728 0.052 -0.343 0.300
C4 C3 #3 C2 20 1 1 0 99.931 -8.728 0.049 -0.321 0.300
C2 C3 #3 C10 1 1 1 0 104.285 -5.323 0.052 -0.144 0.206
C10 C3 #3 C2 1 1 1 0 104.285 -5.323 0.018 -0.049 0.206
C2 C3 #3 H3 1 1 5 0 115.394 4.845 0.052 0.144 0.227
H3 C3 #3 C2 5 1 1 0 115.394 4.845 -0.002 -0.001 0.070
C4 C3 #3 C10 20 1 1 0 104.536 -4.123 0.049 -0.152 0.300
C10 C3 #3 C4 1 1 20 0 104.536 -4.123 0.018 -0.055 0.300
C4 C3 #3 H3 20 1 5 0 114.422 3.422 0.049 0.137 0.327
H3 C3 #3 C4 5 1 20 0 114.422 3.422 -0.002 -0.001 0.069
C10 C3 #3 H3 1 1 5 0 116.338 5.789 0.018 0.059 0.227
H3 C3 #3 C10 5 1 1 0 116.338 5.789 -0.002 -0.002 0.070
C1 C4 #4 C3 20 20 1 0 106.034 -7.279 0.042 -0.003 0.004
C3 C4 #4 C1 1 20 20 0 106.034 -7.279 0.049 -0.160 0.179
C1 C4 #4 C5 20 20 20 4 88.664 -1.630 0.042 -0.049 0.283
C5 C4 #4 C1 20 20 20 4 88.664 -1.630 0.023 -0.027 0.283
C1 C4 #4 H4 20 20 5 0 119.051 5.111 0.042 0.043 0.079
H4 C4 #4 C1 5 20 20 0 119.051 5.111 -0.003 -0.004 0.101
C3 C4 #4 C5 1 20 20 0 102.270 -11.043 0.049 -0.242 0.179
C5 C4 #4 C3 20 20 1 0 102.270 -11.043 0.023 -0.003 0.004
C3 C4 #4 H4 1 20 5 0 118.511 4.454 0.049 0.158 0.290
H4 C4 #4 C3 5 20 1 0 118.511 4.454 -0.003 -0.003 0.098
C5 C4 #4 H4 20 20 5 0 117.409 3.469 0.023 0.016 0.079
H4 C4 #4 C5 5 20 20 0 117.409 3.469 -0.003 -0.003 0.101
C4 C5 #5 C6 20 20 20 4 89.311 -0.983 0.023 -0.016 0.283
C6 C5 #5 C4 20 20 20 4 89.311 -0.983 -0.001 0.001 0.283
C4 C5 #5 C8 20 20 20 0 105.046 -3.598 0.023 -0.064 0.300
C8 C5 #5 C4 20 20 20 0 105.046 -3.598 0.024 -0.066 0.300
C4 C5 #5 H5 20 20 5 0 121.105 7.165 0.023 0.033 0.079
H5 C5 #5 C4 5 20 20 0 121.105 7.165 -0.006 -0.011 0.101
C6 C5 #5 C8 20 20 20 4 89.812 -0.482 -0.001 0.000 0.283
C8 C5 #5 C6 20 20 20 4 89.812 -0.482 0.024 -0.008 0.283
C6 C5 #5 H5 20 20 5 0 119.791 5.851 -0.001 -0.001 0.079
H5 C5 #5 C6 5 20 20 0 119.791 5.851 -0.006 -0.009 0.101
C8 C5 #5 H5 20 20 5 0 123.137 9.197 0.024 0.044 0.079
H5 C5 #5 C8 5 20 20 0 123.137 9.197 -0.006 -0.014 0.101
C1 C6 #6 C5 20 20 20 4 89.961 -0.333 0.031 -0.007 0.283
C5 C6 #6 C1 20 20 20 4 89.961 -0.333 -0.001 0.000 0.283
C1 C6 #6 C7 20 20 20 0 104.380 -4.264 0.031 -0.100 0.300
C7 C6 #6 C1 20 20 20 0 104.380 -4.264 0.019 -0.063 0.300
C1 C6 #6 H6 20 20 5 0 122.717 8.777 0.031 0.054 0.079
H6 C6 #6 C1 5 20 20 0 122.717 8.777 -0.006 -0.012 0.101
C5 C6 #6 C7 20 20 20 4 88.656 -1.638 -0.001 0.001 0.283
C7 C6 #6 C5 20 20 20 4 88.656 -1.638 0.019 -0.023 0.283
C5 C6 #6 H6 20 20 5 0 119.131 5.191 -0.001 -0.001 0.079
H6 C6 #6 C5 5 20 20 0 119.131 5.191 -0.006 -0.007 0.101
C7 C6 #6 H6 20 20 5 0 122.822 8.882 0.019 0.034 0.079
H6 C6 #6 C7 5 20 20 0 122.822 8.882 -0.006 -0.013 0.101
C2 C7 #7 C6 1 20 20 0 103.447 -9.866 0.045 -0.201 0.179
C6 C7 #7 C2 20 20 1 0 103.447 -9.866 0.019 -0.002 0.004
C2 C7 #7 C8 1 20 20 0 107.966 -5.347 0.045 -0.109 0.179
C8 C7 #7 C2 20 20 1 0 107.966 -5.347 0.026 -0.001 0.004
C2 C7 #7 N3 1 20 45 0 116.775 8.701 0.045 0.296 0.300
N3 C7 #7 C2 45 20 1 0 116.775 8.701 0.001 0.010 0.300
C6 C7 #7 C8 20 20 20 4 88.993 -1.301 0.019 -0.018 0.283
C8 C7 #7 C6 20 20 20 4 88.993 -1.301 0.026 -0.024 0.283
C6 C7 #7 N3 20 20 45 0 118.958 8.868 0.019 0.130 0.300
N3 C7 #7 C6 45 20 20 0 118.958 8.868 0.001 0.010 0.300
C8 C7 #7 N3 20 20 45 0 116.764 6.674 0.026 0.132 0.300
N3 C7 #7 C8 45 20 20 0 116.764 6.674 0.001 0.007 0.300
C5 C8 #8 C7 20 20 20 4 87.509 -2.785 0.024 -0.048 0.283
C7 C8 #8 C5 20 20 20 4 87.509 -2.785 0.026 -0.052 0.283
C5 C8 #8 C10 20 20 1 0 103.032 -10.281 0.024 -0.003 0.004
C10 C8 #8 C5 1 20 20 0 103.032 -10.281 0.016 -0.076 0.179
C5 C8 #8 H7 20 20 5 0 116.635 2.695 0.024 0.013 0.079
H7 C8 #8 C5 5 20 20 0 116.635 2.695 -0.003 -0.002 0.101
C7 C8 #8 C10 20 20 1 0 104.207 -9.106 0.026 -0.002 0.004
C10 C8 #8 C7 1 20 20 0 104.207 -9.106 0.016 -0.067 0.179
C7 C8 #8 H7 20 20 5 0 118.683 4.743 0.026 0.025 0.079
H7 C8 #8 C7 5 20 20 0 118.683 4.743 -0.003 -0.003 0.101
C10 C8 #8 H7 1 20 5 0 120.942 6.885 0.016 0.082 0.290
H7 C8 #8 C10 5 20 1 0 120.942 6.885 -0.003 -0.004 0.098
C1 C9 #9 C2 20 1 1 0 97.096 -11.563 0.021 -0.180 0.300
C2 C9 #9 C1 1 1 20 0 97.096 -11.563 0.027 -0.232 0.300
C1 C9 #9 N1 20 1 45 0 114.542 8.207 0.021 0.128 0.300
N1 C9 #9 C1 45 1 20 0 114.542 8.207 0.006 0.035 0.300
C1 C9 #9 N2 20 1 45 0 114.044 7.709 0.021 0.120 0.300
N2 C9 #9 C1 45 1 20 0 114.044 7.709 0.010 0.061 0.300
C2 C9 #9 N1 1 1 45 0 114.413 9.385 0.027 0.188 0.300
N1 C9 #9 C2 45 1 1 0 114.413 9.385 0.006 0.041 0.300
C2 C9 #9 N2 1 1 45 0 113.423 8.395 0.027 0.168 0.300
N2 C9 #9 C2 45 1 1 0 113.423 8.395 0.010 0.066 0.300
N1 C9 #9 N2 45 1 45 0 103.807 1.719 0.006 0.007 0.300
N2 C9 #9 N1 45 1 45 0 103.807 1.719 0.010 0.014 0.300
C3 C10 #10 C8 1 1 20 0 97.031 -11.628 0.018 -0.156 0.300
C8 C10 #10 C3 20 1 1 0 97.031 -11.628 0.016 -0.144 0.300
C3 C10 #10 H8 1 1 5 0 112.597 2.048 0.018 0.021 0.227
H8 C10 #10 C3 5 1 1 0 112.597 2.048 0.001 0.000 0.070
C3 C10 #10 H9 1 1 5 0 112.648 2.099 0.018 0.021 0.227
H9 C10 #10 C3 5 1 1 0 112.648 2.099 0.002 0.001 0.070
C8 C10 #10 H8 20 1 5 0 112.437 1.437 0.016 0.019 0.327
H8 C10 #10 C8 5 1 20 0 112.437 1.437 0.001 0.000 0.069
C8 C10 #10 H9 20 1 5 0 111.929 0.929 0.016 0.013 0.327
H9 C10 #10 C8 5 1 20 0 111.929 0.929 0.002 0.000 0.069
H8 C10 #10 H9 5 1 5 0 109.752 0.916 0.001 0.000 0.115
H9 C10 #10 H8 5 1 5 0 109.752 0.916 0.002 0.000 0.115
C9 N1 #11 O1 1 45 32 0 117.353 -0.829 0.006 -0.004 0.300
O1 N1 #11 C9 32 45 1 0 117.353 -0.829 0.004 -0.002 0.300
C9 N1 #11 O2 1 45 32 0 117.489 -0.693 0.006 -0.003 0.300
O2 N1 #11 C9 32 45 1 0 117.489 -0.693 0.004 -0.002 0.300
O1 N1 #11 O2 32 45 32 0 125.139 -2.897 0.004 -0.009 0.300
O2 N1 #11 O1 32 45 32 0 125.139 -2.897 0.004 -0.009 0.300
C9 N2 #12 O3 1 45 32 0 117.652 -0.530 0.010 -0.004 0.300
O3 N2 #12 C9 32 45 1 0 117.652 -0.530 0.005 -0.002 0.300
C9 N2 #12 O4 1 45 32 0 117.580 -0.602 0.010 -0.005 0.300
O4 N2 #12 C9 32 45 1 0 117.580 -0.602 0.005 -0.002 0.300
O3 N2 #12 O4 32 45 32 0 124.733 -3.303 0.005 -0.013 0.300
O4 N2 #12 O3 32 45 32 0 124.733 -3.303 0.005 -0.013 0.300
C7 N3 #13 O5 20 45 32 0 117.228 -1.665 0.001 -0.002 0.300
O5 N3 #13 C7 32 45 20 0 117.228 -1.665 0.001 -0.002 0.300
C7 N3 #13 O6 20 45 32 0 116.808 -2.085 0.001 -0.002 0.300
O6 N3 #13 C7 32 45 20 0 116.808 -2.085 0.002 -0.003 0.300
O5 N3 #13 O6 32 45 32 0 125.963 -2.073 0.001 -0.002 0.300
O6 N3 #13 O5 32 45 32 0 125.963 -2.073 0.002 -0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -2.0834
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C9 N1 O1 O2 #15 1 45 32 32 -1.359 0.006 0.150
C9 N1 O2 O1 #14 1 45 32 32 1.361 0.006 0.150
O1 N1 O2 C9 #9 32 45 32 1 -1.476 0.007 0.150
C9 N2 O3 O4 #17 1 45 32 32 1.835 0.011 0.150
C9 N2 O4 O3 #16 1 45 32 32 -1.834 0.011 0.150
O3 N2 O4 C9 #9 32 45 32 1 1.978 0.013 0.150
C7 N3 O5 O6 #19 20 45 32 32 -0.318 0.000 0.150
C7 N3 O6 O5 #18 20 45 32 32 0.317 0.000 0.150
O5 N3 O6 C7 #7 32 45 32 20 -0.349 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0554
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C4 #4 C3 #3 C2 20 20 1 1 5 -15.636 0.295 0.000 0.000 0.350
C1 C4 #4 C3 #3 C10 20 20 1 1 0 -123.345 0.347 0.000 0.000 0.350
C1 C4 #4 C3 #3 H3 20 20 1 5 0 108.257 0.328 0.000 0.000 0.361
C1 C4 #4 C5 #5 C6 20 20 20 20 4 16.168 0.000 0.000 0.000 0.000
C1 C4 #4 C5 #5 C8 20 20 20 20 0 105.788 0.174 0.000 0.000 0.200
C1 C4 #4 C5 #5 H5 20 20 20 5 0 -108.796 0.262 -0.057 0.000 0.307
C1 C6 #6 C5 #5 C4 20 20 20 20 4 -16.283 0.000 0.000 0.000 0.000
C1 C6 #6 C5 #5 C8 20 20 20 20 0 -121.333 0.200 0.000 0.000 0.200
C1 C6 #6 C5 #5 H5 20 20 20 5 0 109.764 0.267 -0.057 0.000 0.307
C1 C6 #6 C7 #7 C2 20 20 20 1 5 -1.697 0.236 0.000 0.000 0.236
C1 C6 #6 C7 #7 C8 20 20 20 20 0 106.543 0.176 0.000 0.000 0.200
C1 C6 #6 C7 #7 N3 20 20 20 45 0 -133.125 0.177 0.000 0.000 0.200
C1 C9 #9 C2 #2 C3 20 1 1 1 5 -53.998 -0.328 0.200 -0.800 1.500
C1 C9 #9 C2 #2 C7 20 1 1 20 5 47.952 -0.130 0.200 -0.800 1.500
C1 C9 #9 C2 #2 H2 20 1 1 5 0 178.814 0.000 0.000 0.000 0.300
C1 C9 #9 N1 #11 O1 20 1 45 32 0 -144.409 0.064 0.000 0.000 0.100
C1 C9 #9 N1 #11 O2 20 1 45 32 0 34.059 0.039 0.000 0.000 0.100
C1 C9 #9 N2 #12 O3 20 1 45 32 0 148.688 0.053 0.000 0.000 0.100
C1 C9 #9 N2 #12 O4 20 1 45 32 0 -29.241 0.052 0.000 0.000 0.100
C2 C3 #3 C4 #4 C5 1 1 20 20 0 76.523 0.062 0.000 0.000 0.350
C2 C3 #3 C4 #4 H4 1 1 20 5 0 -152.613 0.151 0.000 0.000 0.350
C2 C3 #3 C10 #10 C8 1 1 1 20 5 -54.237 -0.334 0.200 -0.800 1.500
C2 C3 #3 C10 #10 H8 1 1 1 5 0 63.659 -0.042 0.639 -0.630 0.264
C2 C3 #3 C10 #10 H9 1 1 1 5 0 -171.571 0.003 0.639 -0.630 0.264
C2 C7 #7 C6 #6 C5 1 20 20 20 0 -91.311 -0.020 -0.063 -0.064 0.140
C2 C7 #7 C6 #6 H6 1 20 20 5 0 144.334 0.258 0.067 0.081 0.347
C2 C7 #7 C8 #8 C5 1 20 20 20 0 87.161 -0.037 -0.063 -0.064 0.140
C2 C7 #7 C8 #8 C10 1 20 20 1 5 -15.655 0.199 0.000 0.000 0.236
C2 C7 #7 C8 #8 H7 1 20 20 5 0 -153.650 0.160 0.067 0.081 0.347
C2 C7 #7 N3 #13 O5 1 20 45 32 0 -107.078 0.000 0.000 0.000 0.000
C2 C7 #7 N3 #13 O6 1 20 45 32 0 72.566 0.000 0.000 0.000 0.000
C2 C9 #9 C1 #1 C4 1 1 20 20 5 42.550 0.068 0.000 0.000 0.350
C2 C9 #9 C1 #1 C6 1 1 20 20 5 -48.469 0.031 0.000 0.000 0.350
C2 C9 #9 C1 #1 H1 1 1 20 5 0 178.006 0.001 0.000 0.000 0.350
C2 C9 #9 N1 #11 O1 1 1 45 32 0 -33.531 0.041 0.000 0.000 0.100
C2 C9 #9 N1 #11 O2 1 1 45 32 0 144.937 0.063 0.000 0.000 0.100
C2 C9 #9 N2 #12 O3 1 1 45 32 0 38.769 0.028 0.000 0.000 0.100
C2 C9 #9 N2 #12 O4 1 1 45 32 0 -139.161 0.077 0.000 0.000 0.100
C3 C2 #2 C7 #7 C6 1 1 20 20 0 76.871 0.064 0.000 0.000 0.350
C3 C2 #2 C7 #7 C8 1 1 20 20 5 -16.485 0.289 0.000 0.000 0.350
C3 C2 #2 C7 #7 N3 1 1 20 45 0 -150.421 0.171 0.000 0.000 0.350
C3 C2 #2 C9 #9 N1 1 1 1 45 0 -175.073 0.005 0.000 0.000 0.300
C3 C2 #2 C9 #9 N2 1 1 1 45 0 66.094 0.008 0.000 0.000 0.300
C3 C4 #4 C1 #1 C6 1 20 20 20 0 86.545 -0.040 -0.063 -0.064 0.140
C3 C4 #4 C1 #1 C9 1 20 20 1 5 -17.066 0.192 0.000 0.000 0.236
C3 C4 #4 C1 #1 H1 1 20 20 5 0 -155.540 0.141 0.067 0.081 0.347
C3 C4 #4 C5 #5 C6 1 20 20 20 0 -89.954 -0.026 -0.063 -0.064 0.140
C3 C4 #4 C5 #5 C8 1 20 20 20 5 -0.334 0.236 0.000 0.000 0.236
C3 C4 #4 C5 #5 H5 1 20 20 5 0 145.082 0.250 0.067 0.081 0.347
C3 C10 #10 C8 #8 C5 1 1 20 20 5 -49.513 0.026 0.000 0.000 0.350
C3 C10 #10 C8 #8 C7 1 1 20 20 5 41.207 0.078 0.000 0.000 0.350
C3 C10 #10 C8 #8 H7 1 1 20 5 0 178.012 0.001 0.000 0.000 0.350
C4 C1 #1 C6 #6 C5 20 20 20 20 4 16.096 0.000 0.000 0.000 0.000
C4 C1 #1 C6 #6 C7 20 20 20 20 0 -72.507 0.021 0.000 0.000 0.200
C4 C1 #1 C6 #6 H6 20 20 20 5 0 141.417 0.214 -0.057 0.000 0.307
C4 C1 #1 C9 #9 N1 20 20 1 45 0 163.528 0.061 0.000 0.000 0.350
C4 C1 #1 C9 #9 N2 20 20 1 45 0 -77.066 0.065 0.000 0.000 0.350
C4 C3 #3 C2 #2 C7 20 1 1 20 0 -64.009 0.003 0.000 0.000 0.300
C4 C3 #3 C2 #2 C9 20 1 1 1 5 43.494 0.057 0.200 -0.800 1.500
C4 C3 #3 C2 #2 H2 20 1 1 5 0 173.864 0.008 0.000 0.000 0.300
C4 C3 #3 C10 #10 C8 20 1 1 20 5 50.233 -0.213 0.200 -0.800 1.500
C4 C3 #3 C10 #10 H8 20 1 1 5 0 168.128 0.028 0.000 0.000 0.300
C4 C3 #3 C10 #10 H9 20 1 1 5 0 -67.101 0.010 0.000 0.000 0.300
C4 C5 #5 C6 #6 C7 20 20 20 20 0 88.102 0.090 0.000 0.000 0.200
C4 C5 #5 C6 #6 H6 20 20 20 5 0 -144.480 0.192 -0.057 0.000 0.307
C4 C5 #5 C8 #8 C7 20 20 20 20 0 -72.353 0.020 0.000 0.000 0.200
C4 C5 #5 C8 #8 C10 20 20 20 1 5 31.656 0.108 0.000 0.000 0.236
C4 C5 #5 C8 #8 H7 20 20 20 5 0 166.607 0.035 -0.057 0.000 0.307
C5 C4 #4 C1 #1 C6 20 20 20 20 4 -15.840 0.000 0.000 0.000 0.000
C5 C4 #4 C1 #1 C9 20 20 20 1 0 -119.451 0.075 -0.063 -0.064 0.140
C5 C4 #4 C1 #1 H1 20 20 20 5 0 102.075 0.222 -0.057 0.000 0.307
C5 C4 #4 C3 #3 C10 20 20 1 1 5 -31.186 0.164 0.000 0.000 0.350
C5 C4 #4 C3 #3 H3 20 20 1 5 0 -159.583 0.094 0.000 0.000 0.361
C5 C6 #6 C1 #1 C9 20 20 20 1 0 120.643 0.077 -0.063 -0.064 0.140
C5 C6 #6 C1 #1 H1 20 20 20 5 0 -102.349 0.224 -0.057 0.000 0.307
C5 C6 #6 C7 #7 C8 20 20 20 20 4 16.928 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 N3 20 20 20 45 0 137.260 0.162 0.000 0.000 0.200
C5 C8 #8 C7 #7 C6 20 20 20 20 4 -16.656 0.000 0.000 0.000 0.000
C5 C8 #8 C7 #7 N3 20 20 20 45 0 -138.897 0.155 0.000 0.000 0.200
C5 C8 #8 C10 #10 H8 20 20 1 5 0 -167.534 0.037 0.000 0.000 0.361
C5 C8 #8 C10 #10 H9 20 20 1 5 0 68.385 0.017 0.000 0.000 0.361
C6 C1 #1 C4 #4 H4 20 20 20 5 0 -136.757 0.244 -0.057 0.000 0.307
C6 C1 #1 C9 #9 N1 20 20 1 45 0 72.509 0.036 0.000 0.000 0.350
C6 C1 #1 C9 #9 N2 20 20 1 45 0 -168.084 0.033 0.000 0.000 0.350
C6 C5 #5 C4 #4 H4 20 20 20 5 0 138.515 0.233 -0.057 0.000 0.307
C6 C5 #5 C8 #8 C7 20 20 20 20 4 16.883 0.000 0.000 0.000 0.000
C6 C5 #5 C8 #8 C10 20 20 20 1 0 120.892 0.077 -0.063 -0.064 0.140
C6 C5 #5 C8 #8 H7 20 20 20 5 0 -104.157 0.236 -0.057 0.000 0.307
C6 C7 #7 C2 #2 C9 20 20 1 1 5 -29.101 0.183 0.000 0.000 0.350
C6 C7 #7 C2 #2 H2 20 20 1 5 0 -162.076 0.074 0.000 0.000 0.361
C6 C7 #7 C8 #8 C10 20 20 20 1 0 -119.471 0.075 -0.063 -0.064 0.140
C6 C7 #7 C8 #8 H7 20 20 20 5 0 102.533 0.225 -0.057 0.000 0.307
C6 C7 #7 N3 #13 O5 20 20 45 32 0 18.156 0.000 0.000 0.000 0.000
C6 C7 #7 N3 #13 O6 20 20 45 32 0 -162.200 0.000 0.000 0.000 0.000
C7 C2 #2 C3 #3 C10 20 1 1 1 5 43.901 0.038 0.200 -0.800 1.500
C7 C2 #2 C3 #3 H3 20 1 1 5 0 172.779 0.011 0.000 0.000 0.300
C7 C2 #2 C9 #9 N1 20 1 1 45 0 -73.123 0.034 0.000 0.000 0.300
C7 C2 #2 C9 #9 N2 20 1 1 45 0 168.044 0.028 0.000 0.000 0.300
C7 C6 #6 C1 #1 C9 20 20 20 1 5 32.040 0.105 0.000 0.000 0.236
C7 C6 #6 C1 #1 H1 20 20 20 5 0 169.048 0.024 -0.057 0.000 0.307
C7 C6 #6 C5 #5 C8 20 20 20 20 4 -16.948 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H5 20 20 20 5 0 -145.851 0.182 -0.057 0.000 0.307
C7 C8 #8 C5 #5 H5 20 20 20 5 0 143.125 0.202 -0.057 0.000 0.307
C7 C8 #8 C10 #10 H8 20 20 1 5 0 -76.813 0.066 0.000 0.000 0.361
C7 C8 #8 C10 #10 H9 20 20 1 5 0 159.105 0.098 0.000 0.000 0.361
C8 C5 #5 C4 #4 H4 20 20 20 5 0 -131.865 0.269 -0.057 0.000 0.307
C8 C5 #5 C6 #6 H6 20 20 20 5 0 110.470 0.270 -0.057 0.000 0.307
C8 C7 #7 C2 #2 C9 20 20 1 1 0 -122.457 0.349 0.000 0.000 0.350
C8 C7 #7 C2 #2 H2 20 20 1 5 0 104.568 0.305 0.000 0.000 0.361
C8 C7 #7 C6 #6 H6 20 20 20 5 0 -107.427 0.255 -0.057 0.000 0.307
C8 C7 #7 N3 #13 O5 20 20 45 32 0 123.025 0.000 0.000 0.000 0.000
C8 C7 #7 N3 #13 O6 20 20 45 32 0 -57.332 0.000 0.000 0.000 0.000
C8 C10 #10 C3 #3 H3 20 1 1 5 0 177.458 0.001 0.000 0.000 0.300
C9 C1 #1 C4 #4 H4 1 20 20 5 0 119.632 0.425 0.067 0.081 0.347
C9 C1 #1 C6 #6 H6 1 20 20 5 0 -114.036 0.426 0.067 0.081 0.347
C9 C2 #2 C3 #3 C10 1 1 1 1 0 151.404 0.316 0.103 0.681 0.332
C9 C2 #2 C3 #3 H3 1 1 1 5 0 -79.718 -0.169 0.639 -0.630 0.264
C9 C2 #2 C7 #7 N3 1 1 20 45 0 103.606 0.289 0.000 0.000 0.350
C10 C3 #3 C2 #2 H2 1 1 1 5 0 -78.226 -0.163 0.639 -0.630 0.264
C10 C3 #3 C4 #4 H4 1 1 20 5 0 99.678 0.260 0.000 0.000 0.350
C10 C8 #8 C5 #5 H5 1 20 20 5 0 -112.866 0.424 0.067 0.081 0.347
C10 C8 #8 C7 #7 N3 1 20 20 45 0 118.287 0.200 0.000 0.000 0.200
N1 C9 #9 C1 #1 H1 45 1 20 5 0 -61.016 0.000 0.000 0.000 0.350
N1 C9 #9 C2 #2 H2 45 1 1 5 0 57.739 0.001 0.000 0.000 0.300
N1 C9 #9 N2 #12 O3 45 1 45 32 0 -86.002 0.040 0.000 0.000 0.100
N1 C9 #9 N2 #12 O4 45 1 45 32 0 96.069 0.066 0.000 0.000 0.100
N2 C9 #9 C1 #1 H1 45 1 20 5 0 58.390 0.001 0.000 0.000 0.350
N2 C9 #9 C2 #2 H2 45 1 1 5 0 -61.094 0.000 0.000 0.000 0.300
N2 C9 #9 N1 #11 O1 45 1 45 32 0 90.600 0.052 0.000 0.000 0.100
N2 C9 #9 N1 #11 O2 45 1 45 32 0 -90.932 0.052 0.000 0.000 0.100
N3 C7 #7 C2 #2 H2 45 20 1 5 0 -29.368 0.181 0.000 0.000 0.350
N3 C7 #7 C6 #6 H6 45 20 20 5 0 12.906 0.178 0.000 0.000 0.200
N3 C7 #7 C8 #8 H7 45 20 20 5 0 -19.708 0.151 0.000 0.000 0.200
H1 C1 #1 C4 #4 H4 5 20 20 5 0 -18.842 0.329 0.000 0.000 0.424
H1 C1 #1 C6 #6 H6 5 20 20 5 0 22.972 0.288 0.000 0.000 0.424
H2 C2 #2 C3 #3 H3 5 1 1 5 0 50.652 -0.578 0.284 -1.386 0.314
H3 C3 #3 C4 #4 H4 5 1 20 5 0 -28.719 0.184 0.000 0.000 0.344
H3 C3 #3 C10 #10 H8 5 1 1 5 0 -64.646 -0.924 0.284 -1.386 0.314
H3 C3 #3 C10 #10 H9 5 1 1 5 0 60.125 -0.829 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H5 5 20 20 5 0 13.551 0.373 0.000 0.000 0.424
H5 C5 #5 C6 #6 H6 5 20 20 5 0 -18.433 0.333 0.000 0.000 0.424
H5 C5 #5 C8 #8 H7 5 20 20 5 0 22.085 0.297 0.000 0.000 0.424
H7 C8 #8 C10 #10 H8 5 20 1 5 0 59.991 0.000 0.000 0.000 0.344
H7 C8 #8 C10 #10 H9 5 20 1 5 0 -64.090 0.004 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 12.0980
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-31.644 22.591 63.498 -40.906 -54.863 0.627
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C2 #2 2.863 1.558 2.623 -1.065 0.000 3.938 0.068
C6 #6 C3 #3 2.844 1.686 2.798 -1.112 0.000 3.938 0.068
C7 #7 C4 #4 2.606 4.242 6.179 -1.938 0.000 3.938 0.068
C8 #8 C1 #1 3.106 0.510 1.143 -0.632 0.000 3.938 0.068
C9 #9 C5 #5 3.241 0.235 0.715 -0.480 0.000 3.938 0.068
C9 #9 C8 #8 3.551 -0.020 0.246 -0.266 0.000 3.938 0.068
C10 #10 C1 #1 3.537 -0.015 0.258 -0.273 0.000 3.938 0.068
C10 #10 C6 #6 3.226 0.260 0.755 -0.496 0.000 3.938 0.068
C10 #10 C9 #9 3.678 -0.052 0.160 -0.212 0.000 3.938 0.068
N1 #11 C3 #3 3.809 -0.064 0.124 -0.187 0.000 3.984 0.070
N1 #11 C4 #4 3.810 -0.064 0.123 -0.187 0.000 3.984 0.070
N1 #11 C5 #5 4.277 -0.060 0.028 -0.088 0.000 3.984 0.070
N1 #11 C6 #6 3.033 0.888 1.705 -0.817 0.000 3.984 0.070
N1 #11 C7 #7 3.065 0.765 1.529 -0.763 15.409 3.984 0.070
N1 #11 C8 #8 4.487 -0.049 0.015 -0.064 0.000 3.984 0.070
N2 #12 C3 #3 2.943 1.323 2.315 -0.992 0.000 3.984 0.070
N2 #12 C4 #4 3.104 0.637 1.342 -0.705 0.000 3.984 0.070
N2 #12 C5 #5 4.329 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #12 C6 #6 3.799 -0.063 0.127 -0.190 0.000 3.984 0.070
N2 #12 C7 #7 3.809 -0.064 0.123 -0.187 12.441 3.984 0.070
N2 #12 C10 #10 4.427 -0.052 0.018 -0.070 0.000 3.984 0.070
N3 #13 C1 #1 3.694 -0.048 0.180 -0.228 0.000 3.984 0.070
N3 #13 C3 #3 3.686 -0.046 0.185 -0.232 0.000 3.984 0.070
N3 #13 C4 #4 4.083 -0.068 0.051 -0.119 0.000 3.984 0.070
N3 #13 C5 #5 3.445 0.059 0.419 -0.360 0.000 3.984 0.070
N3 #13 C9 #9 3.421 0.078 0.454 -0.376 27.542 3.984 0.070
N3 #13 C10 #10 3.534 0.004 0.309 -0.305 0.000 3.984 0.070
N3 #13 N1 #11 3.453 0.086 0.479 -0.393 60.580 4.028 0.072
O1 #14 C1 #1 3.582 -0.058 0.143 -0.201 0.000 3.795 0.069
O1 #14 C2 #2 2.798 1.339 2.331 -0.992 0.000 3.795 0.069
O1 #14 C3 #3 4.281 -0.048 0.014 -0.063 0.000 3.795 0.069
O1 #14 C6 #6 3.797 -0.069 0.068 -0.137 0.000 3.795 0.069
O1 #14 C7 #7 3.355 0.010 0.318 -0.308 -12.222 3.795 0.069
O1 #14 N2 #12 3.024 0.564 1.235 -0.671 -33.700 3.850 0.070
O1 #14 N3 #13 3.304 0.079 0.458 -0.379 -41.132 3.850 0.070
O2 #15 C1 #1 2.800 1.323 2.309 -0.986 0.000 3.795 0.069
O2 #15 C2 #2 3.593 -0.060 0.138 -0.197 0.000 3.795 0.069
O2 #15 C4 #4 4.314 -0.047 0.013 -0.059 0.000 3.795 0.069
O2 #15 C6 #6 3.339 0.019 0.337 -0.318 0.000 3.795 0.069
O2 #15 C7 #7 3.843 -0.068 0.059 -0.127 -10.689 3.795 0.069
O2 #15 N2 #12 3.028 0.550 1.214 -0.664 -33.647 3.850 0.070
O2 #15 N3 #13 4.204 -0.056 0.022 -0.079 -32.435 3.850 0.070
O3 #16 C1 #1 3.601 -0.060 0.134 -0.194 0.000 3.795 0.069
O3 #16 C2 #2 2.817 1.230 2.181 -0.951 0.000 3.795 0.069
O3 #16 C3 #3 3.262 0.074 0.443 -0.369 0.000 3.795 0.069
O3 #16 C4 #4 3.910 -0.067 0.047 -0.114 0.000 3.795 0.069
O3 #16 C7 #7 4.308 -0.047 0.013 -0.060 -9.548 3.795 0.069
O3 #16 N1 #11 2.986 0.682 1.408 -0.727 -34.114 3.850 0.070
O3 #16 O1 #14 3.202 0.010 0.349 -0.339 27.608 3.620 0.076
O3 #16 O2 #15 3.886 -0.065 0.030 -0.096 22.816 3.620 0.076
O4 #17 C1 #1 2.772 1.499 2.551 -1.052 0.000 3.795 0.069
O4 #17 C2 #2 3.560 -0.055 0.154 -0.210 0.000 3.795 0.069
O4 #17 C3 #3 3.662 -0.066 0.109 -0.174 0.000 3.795 0.069
O4 #17 C4 #4 3.373 0.001 0.299 -0.298 0.000 3.795 0.069
O4 #17 C6 #6 4.276 -0.048 0.015 -0.063 0.000 3.795 0.069
O4 #17 N1 #11 3.077 0.423 1.022 -0.600 -33.124 3.850 0.070
O4 #17 O1 #14 3.977 -0.060 0.022 -0.082 22.297 3.620 0.076
O4 #17 O2 #15 3.326 -0.044 0.221 -0.265 26.597 3.620 0.076
O5 #18 C1 #1 3.960 -0.065 0.040 -0.104 0.000 3.795 0.069
O5 #18 C2 #2 3.397 -0.010 0.274 -0.284 0.000 3.795 0.069
O5 #18 C5 #5 4.010 -0.062 0.034 -0.096 0.000 3.795 0.069
O5 #18 C6 #6 2.832 1.146 2.063 -0.917 0.000 3.795 0.069
O5 #18 C8 #8 3.510 -0.046 0.184 -0.230 0.000 3.795 0.069
O5 #18 C9 #9 3.773 -0.069 0.074 -0.143 -21.696 3.795 0.069
O5 #18 N1 #11 3.373 0.028 0.359 -0.331 -40.346 3.850 0.070
O5 #18 O1 #14 3.248 -0.015 0.295 -0.310 27.230 3.620 0.076
O5 #18 O2 #15 3.818 -0.069 0.038 -0.108 23.215 3.620 0.076
O6 #19 C2 #2 3.115 0.254 0.752 -0.498 0.000 3.795 0.069
O6 #19 C3 #3 4.092 -0.058 0.026 -0.084 0.000 3.795 0.069
O6 #19 C5 #5 4.229 -0.051 0.017 -0.068 0.000 3.795 0.069
O6 #19 C6 #6 3.694 -0.067 0.097 -0.165 0.000 3.795 0.069
O6 #19 C8 #8 2.997 0.509 1.148 -0.639 0.000 3.795 0.069
O6 #19 C9 #9 4.265 -0.049 0.015 -0.064 -19.226 3.795 0.069
O6 #19 C10 #10 3.640 -0.064 0.117 -0.181 0.000 3.795 0.069
O6 #19 N1 #11 4.367 -0.048 0.013 -0.061 -31.265 3.850 0.070
O6 #19 O1 #14 3.964 -0.061 0.023 -0.084 22.368 3.620 0.076
H1 #20 C2 #2 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028
H1 #20 C3 #3 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H1 #20 C5 #5 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H1 #20 C7 #7 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H1 #20 N1 #11 2.982 0.122 0.334 -0.212 0.000 3.667 0.028
H1 #20 N2 #12 2.960 0.141 0.364 -0.223 0.000 3.667 0.028
H1 #20 O2 #15 2.800 0.096 0.325 -0.229 0.000 3.368 0.034
H1 #20 O4 #17 2.752 0.139 0.395 -0.256 0.000 3.368 0.034
H2 #21 C1 #1 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #21 C4 #4 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028
H2 #21 C5 #5 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028
H2 #21 C6 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H2 #21 C8 #8 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H2 #21 C10 #10 2.871 0.176 0.419 -0.244 0.000 3.599 0.028
H2 #21 N1 #11 2.922 0.176 0.419 -0.242 0.000 3.667 0.028
H2 #21 N2 #12 2.929 0.169 0.408 -0.238 0.000 3.667 0.028
H2 #21 N3 #13 2.766 0.401 0.746 -0.345 0.000 3.667 0.028
H2 #21 O1 #14 2.718 0.175 0.453 -0.277 0.000 3.368 0.034
H2 #21 O3 #16 2.753 0.138 0.393 -0.256 0.000 3.368 0.034
H2 #21 O5 #18 3.665 -0.028 0.012 -0.040 0.000 3.368 0.034
H2 #21 O6 #19 2.918 0.026 0.202 -0.175 0.000 3.368 0.034
H3 #22 C1 #1 3.184 0.004 0.128 -0.125 0.000 3.599 0.028
H3 #22 C5 #5 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028
H3 #22 C6 #6 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H3 #22 C7 #7 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H3 #22 C8 #8 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H3 #22 C9 #9 2.887 0.159 0.394 -0.235 0.000 3.599 0.028
H3 #22 N2 #12 2.839 0.278 0.569 -0.291 0.000 3.667 0.028
H3 #22 O3 #16 2.883 0.043 0.232 -0.190 0.000 3.368 0.034
H3 #22 O4 #17 3.488 -0.033 0.022 -0.055 0.000 3.368 0.034
H3 #22 H2 #21 2.612 0.006 0.106 -0.100 0.000 2.970 0.022
H4 #23 C2 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H4 #23 C6 #6 3.099 0.028 0.176 -0.149 0.000 3.599 0.028
H4 #23 C7 #7 3.688 -0.027 0.020 -0.048 0.000 3.599 0.028
H4 #23 C8 #8 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028
H4 #23 C9 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028
H4 #23 C10 #10 3.099 0.028 0.176 -0.148 0.000 3.599 0.028
H4 #23 N2 #12 3.544 -0.027 0.043 -0.069 0.000 3.667 0.028
H4 #23 O4 #17 3.482 -0.033 0.022 -0.055 0.000 3.368 0.034
H4 #23 H1 #20 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H4 #23 H3 #22 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H5 #24 C1 #1 2.927 0.124 0.338 -0.215 0.000 3.599 0.028
H5 #24 C3 #3 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H5 #24 C7 #7 3.131 0.017 0.156 -0.139 0.000 3.599 0.028
H5 #24 C10 #10 3.203 0.000 0.120 -0.120 0.000 3.599 0.028
H5 #24 H4 #23 2.623 0.004 0.101 -0.097 0.000 2.970 0.022
H6 #25 C2 #2 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H6 #25 C4 #4 3.137 0.016 0.153 -0.137 0.000 3.599 0.028
H6 #25 C8 #8 2.922 0.128 0.346 -0.217 0.000 3.599 0.028
H6 #25 C9 #9 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028
H6 #25 N1 #11 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028
H6 #25 N3 #13 2.888 0.214 0.475 -0.261 0.000 3.667 0.028
H6 #25 O2 #15 3.427 -0.034 0.028 -0.062 0.000 3.368 0.034
H6 #25 O5 #18 2.677 0.228 0.533 -0.305 0.000 3.368 0.034
H6 #25 H1 #20 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022
H6 #25 H5 #24 2.612 0.006 0.106 -0.100 0.000 2.970 0.022
H7 #26 C2 #2 3.483 -0.027 0.042 -0.069 0.000 3.599 0.028
H7 #26 C3 #3 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H7 #26 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H7 #26 C6 #6 2.853 0.194 0.447 -0.253 0.000 3.599 0.028
H7 #26 N3 #13 2.794 0.349 0.672 -0.323 0.000 3.667 0.028
H7 #26 O5 #18 3.641 -0.029 0.013 -0.041 0.000 3.368 0.034
H7 #26 O6 #19 3.006 -0.003 0.142 -0.145 0.000 3.368 0.034
H7 #26 H5 #24 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H8 #27 C2 #2 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H8 #27 C4 #4 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H8 #27 C5 #5 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028
H8 #27 C7 #7 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H8 #27 N3 #13 3.564 -0.027 0.040 -0.067 0.000 3.667 0.028
H8 #27 O6 #19 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034
H8 #27 H2 #21 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022
H8 #27 H3 #22 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H8 #27 H7 #26 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H9 #28 C2 #2 3.430 -0.025 0.051 -0.077 0.000 3.599 0.028
H9 #28 C4 #4 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H9 #28 C5 #5 2.716 0.403 0.751 -0.348 0.000 3.599 0.028
H9 #28 C7 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H9 #28 H3 #22 2.628 0.003 0.098 -0.096 0.000 2.970 0.022
H9 #28 H4 #23 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H9 #28 H7 #26 2.697 -0.009 0.072 -0.081 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUJYUB10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 1 C6 #8 37
C7 #9 3 C8 #10 1 N1 #11 58 N2 #12 9
H1 #13 21 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 -O- C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CR C6 #8 CB
C7 #9 C=N C8 #10 CR N1 #11 NPD+ N2 #12 N=C
H1 #13 HO H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 O1 #2 -0.337 C1 #3 -0.150 C2 #4 -0.150
C3 #5 -0.150 C4 #6 0.211 C5 #7 0.488 C6 #8 0.447
C7 #9 0.505 C8 #10 0.230 N1 #11 -0.210 N2 #12 -0.513
H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 N1 #11 1.000 N2 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 77.34274
Bond Stretching 2.45901
Angle Bending 6.13743
Out-of-Plane Bending 0.01622
Stretch-Bend 1.22850
Bond Torsion
Rotatable Bonds 7.92802
Ring Bonds 0.09456
Total Torsion 8.02258
Nonbonded
vdW Repulsion 51.89356
vdW Attraction -25.25158
Net vdW 26.64198
Electrostatic 32.83702
RMS gradient = 1.42E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C7 #9 15 3 0 1.759 1.748 0.011 0.029 3.536
S1 #1 C8 #10 15 1 0 1.807 1.805 0.002 0.001 2.893
O1 #2 N2 #12 6 9 0 1.399 1.395 0.004 0.005 4.491
O1 #2 H1 #13 6 21 0 0.978 0.972 0.006 0.017 7.794
C1 #3 C2 #4 37 37 0 1.389 1.374 0.015 0.082 5.573
C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.306 5.573
C1 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.010 5.306
C2 #4 C3 #5 37 37 0 1.385 1.374 0.011 0.050 5.573
C2 #4 H3 #15 37 5 0 1.090 1.084 0.006 0.012 5.306
C3 #5 C4 #6 37 37 0 1.389 1.374 0.015 0.089 5.573
C3 #5 H4 #16 37 5 0 1.089 1.084 0.005 0.009 5.306
C4 #6 N1 #11 37 58 0 1.355 1.326 0.029 0.438 7.432
C4 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.005 5.306
C5 #7 N1 #11 1 58 0 1.478 1.451 0.027 0.222 4.329
C5 #7 H6 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H7 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H8 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #8 C7 #9 37 3 1 1.490 1.457 0.033 0.338 4.488
C6 #8 N1 #11 37 58 0 1.365 1.326 0.039 0.762 7.432
C7 #9 N2 #12 3 9 0 1.301 1.290 0.011 0.085 10.077
C8 #10 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 H11 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.4590
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C7 S1 #1 C8 3 15 1 0 100.175 97.326 2.849 0.231 1.325
N2 O1 #2 H1 9 6 21 0 104.010 101.592 2.418 0.141 1.115
C2 C1 #3 C6 37 37 37 0 119.987 119.977 0.010 0.000 0.669
C2 C1 #3 H2 37 37 5 0 119.023 120.571 -1.548 0.030 0.563
C6 C1 #3 H2 37 37 5 0 120.977 120.571 0.406 0.002 0.563
C1 C2 #4 C3 37 37 37 0 119.120 119.977 -0.857 0.011 0.669
C1 C2 #4 H3 37 37 5 0 120.390 120.571 -0.181 0.000 0.563
C3 C2 #4 H3 37 37 5 0 120.486 120.571 -0.085 0.000 0.563
C2 C3 #5 C4 37 37 37 0 119.520 119.977 -0.457 0.003 0.669
C2 C3 #5 H4 37 37 5 0 120.180 120.571 -0.391 0.002 0.563
C4 C3 #5 H4 37 37 5 0 120.300 120.571 -0.271 0.001 0.563
C3 C4 #6 N1 37 37 58 0 121.318 120.052 1.266 0.035 1.014
C3 C4 #6 H5 37 37 5 0 120.882 120.571 0.311 0.001 0.563
N1 C4 #6 H5 58 37 5 0 117.800 113.316 4.484 0.298 0.699
N1 C5 #7 H6 58 1 5 0 109.372 105.481 3.891 0.242 0.750
N1 C5 #7 H7 58 1 5 0 108.098 105.481 2.617 0.111 0.750
N1 C5 #7 H8 58 1 5 0 109.350 105.481 3.869 0.239 0.750
H6 C5 #7 H7 5 1 5 0 112.692 108.836 3.856 0.164 0.516
H6 C5 #7 H8 5 1 5 0 107.890 108.836 -0.946 0.010 0.516
H7 C5 #7 H8 5 1 5 0 109.404 108.836 0.568 0.004 0.516
C1 C6 #8 C7 37 37 3 1 120.475 114.475 6.000 0.603 0.798
C1 C6 #8 N1 37 37 58 0 119.884 120.052 -0.168 0.001 1.014
C7 C6 #8 N1 3 37 58 1 119.580 111.566 8.014 1.507 1.134
S1 C7 #9 C6 15 3 37 1 115.468 113.305 2.163 0.105 1.037
S1 C7 #9 N2 15 3 9 0 125.877 119.679 6.198 0.835 1.036
C6 C7 #9 N2 37 3 9 1 118.654 119.569 -0.915 0.018 0.997
S1 C8 #10 H9 15 1 5 0 109.064 109.609 -0.545 0.004 0.576
S1 C8 #10 H10 15 1 5 0 110.393 109.609 0.784 0.008 0.576
S1 C8 #10 H11 15 1 5 0 111.414 109.609 1.805 0.041 0.576
H9 C8 #10 H10 5 1 5 0 108.435 108.836 -0.401 0.002 0.516
H9 C8 #10 H11 5 1 5 0 108.185 108.836 -0.651 0.005 0.516
H10 C8 #10 H11 5 1 5 0 109.275 108.836 0.439 0.002 0.516
C4 N1 #11 C5 37 58 1 0 118.025 119.236 -1.211 0.033 1.003
C4 N1 #11 C6 37 58 37 0 120.165 122.710 -2.545 0.144 0.996
C5 N1 #11 C6 1 58 37 0 121.808 119.236 2.572 0.143 1.003
O1 N2 #12 C7 6 9 3 0 112.791 106.872 5.919 1.162 1.579
TOTAL ANGLE STRAIN ENERGY = 6.1374
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C7 S1 #1 C8 3 15 1 0 100.175 2.849 0.011 0.023 0.300
C8 S1 #1 C7 1 15 3 0 100.175 2.849 0.002 0.004 0.300
N2 O1 #2 H1 9 6 21 0 104.010 2.418 0.004 0.007 0.300
H1 O1 #2 N2 21 6 9 0 104.010 2.418 0.006 0.003 0.100
C2 C1 #3 C6 37 37 37 0 119.987 0.010 0.015 0.000 -0.411
C6 C1 #3 C2 37 37 37 0 119.987 0.010 0.028 0.000 -0.411
C2 C1 #3 H2 37 37 5 0 119.023 -1.548 0.015 -0.014 0.250
H2 C1 #3 C2 5 37 37 0 119.023 -1.548 0.005 -0.006 0.279
C6 C1 #3 H2 37 37 5 0 120.977 0.406 0.028 0.007 0.250
H2 C1 #3 C6 5 37 37 0 120.977 0.406 0.005 0.001 0.279
C1 C2 #4 C3 37 37 37 0 119.120 -0.857 0.015 0.013 -0.411
C3 C2 #4 C1 37 37 37 0 119.120 -0.857 0.011 0.010 -0.411
C1 C2 #4 H3 37 37 5 0 120.390 -0.181 0.015 -0.002 0.250
H3 C2 #4 C1 5 37 37 0 120.390 -0.181 0.006 -0.001 0.279
C3 C2 #4 H3 37 37 5 0 120.486 -0.085 0.011 -0.001 0.250
H3 C2 #4 C3 5 37 37 0 120.486 -0.085 0.006 0.000 0.279
C2 C3 #5 C4 37 37 37 0 119.520 -0.457 0.011 0.005 -0.411
C4 C3 #5 C2 37 37 37 0 119.520 -0.457 0.015 0.007 -0.411
C2 C3 #5 H4 37 37 5 0 120.180 -0.391 0.011 -0.003 0.250
H4 C3 #5 C2 5 37 37 0 120.180 -0.391 0.005 -0.001 0.279
C4 C3 #5 H4 37 37 5 0 120.300 -0.271 0.015 -0.003 0.250
H4 C3 #5 C4 5 37 37 0 120.300 -0.271 0.005 -0.001 0.279
C3 C4 #6 N1 37 37 58 0 121.318 1.266 0.015 0.014 0.300
N1 C4 #6 C3 58 37 37 0 121.318 1.266 0.029 0.028 0.300
C3 C4 #6 H5 37 37 5 0 120.882 0.311 0.015 0.003 0.250
H5 C4 #6 C3 5 37 37 0 120.882 0.311 0.003 0.001 0.279
N1 C4 #6 H5 58 37 5 0 117.800 4.484 0.029 0.100 0.300
H5 C4 #6 N1 5 37 58 0 117.800 4.484 0.003 0.004 0.100
N1 C5 #7 H6 58 1 5 0 109.372 3.891 0.027 0.080 0.300
H6 C5 #7 N1 5 1 58 0 109.372 3.891 -0.001 -0.001 0.100
N1 C5 #7 H7 58 1 5 0 108.098 2.617 0.027 0.054 0.300
H7 C5 #7 N1 5 1 58 0 108.098 2.617 -0.001 0.000 0.100
N1 C5 #7 H8 58 1 5 0 109.350 3.869 0.027 0.080 0.300
H8 C5 #7 N1 5 1 58 0 109.350 3.869 0.001 0.001 0.100
H6 C5 #7 H7 5 1 5 0 112.692 3.856 -0.001 -0.001 0.115
H7 C5 #7 H6 5 1 5 0 112.692 3.856 -0.001 -0.001 0.115
H6 C5 #7 H8 5 1 5 0 107.890 -0.946 -0.001 0.000 0.115
H8 C5 #7 H6 5 1 5 0 107.890 -0.946 0.001 0.000 0.115
H7 C5 #7 H8 5 1 5 0 109.404 0.568 -0.001 0.000 0.115
H8 C5 #7 H7 5 1 5 0 109.404 0.568 0.001 0.000 0.115
C1 C6 #8 C7 37 37 3 1 120.475 6.000 0.028 0.093 0.217
C7 C6 #8 C1 3 37 37 1 120.475 6.000 0.033 0.090 0.179
C1 C6 #8 N1 37 37 58 0 119.884 -0.168 0.028 -0.004 0.300
N1 C6 #8 C1 58 37 37 0 119.884 -0.168 0.039 -0.005 0.300
C7 C6 #8 N1 3 37 58 1 119.580 8.014 0.033 0.202 0.300
N1 C6 #8 C7 58 37 3 1 119.580 8.014 0.039 0.237 0.300
S1 C7 #9 C6 15 3 37 2 115.468 2.163 0.011 0.030 0.500
C6 C7 #9 S1 37 3 15 2 115.468 2.163 0.033 0.054 0.300
S1 C7 #9 N2 15 3 9 0 125.877 6.198 0.011 0.085 0.500
N2 C7 #9 S1 9 3 15 0 125.877 6.198 0.011 0.051 0.300
C6 C7 #9 N2 37 3 9 2 118.654 -0.915 0.033 -0.023 0.300
N2 C7 #9 C6 9 3 37 2 118.654 -0.915 0.011 -0.008 0.300
S1 C8 #10 H9 15 1 5 0 109.064 -0.545 0.002 -0.001 0.255
H9 C8 #10 S1 5 1 15 0 109.064 -0.545 0.000 0.000 0.018
S1 C8 #10 H10 15 1 5 0 110.393 0.784 0.002 0.001 0.255
H10 C8 #10 S1 5 1 15 0 110.393 0.784 0.000 0.000 0.018
S1 C8 #10 H11 15 1 5 0 111.414 1.805 0.002 0.002 0.255
H11 C8 #10 S1 5 1 15 0 111.414 1.805 -0.001 0.000 0.018
H9 C8 #10 H10 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
H10 C8 #10 H9 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
H9 C8 #10 H11 5 1 5 0 108.185 -0.651 0.000 0.000 0.115
H11 C8 #10 H9 5 1 5 0 108.185 -0.651 -0.001 0.000 0.115
H10 C8 #10 H11 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H11 C8 #10 H10 5 1 5 0 109.275 0.439 -0.001 0.000 0.115
C4 N1 #11 C5 37 58 1 0 118.025 -1.211 0.029 -0.027 0.300
C5 N1 #11 C4 1 58 37 0 118.025 -1.211 0.027 -0.025 0.300
C4 N1 #11 C6 37 58 37 0 120.165 -2.545 0.029 -0.056 0.300
C6 N1 #11 C4 37 58 37 0 120.165 -2.545 0.039 -0.075 0.300
C5 N1 #11 C6 1 58 37 0 121.808 2.572 0.027 0.053 0.300
C6 N1 #11 C5 37 58 1 0 121.808 2.572 0.039 0.076 0.300
O1 N2 #12 C7 6 9 3 0 112.791 5.919 0.004 0.017 0.300
C7 N2 #12 O1 3 9 6 0 112.791 5.919 0.011 0.049 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2285
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H2 #14 37 37 37 5 -1.133 0.000 0.015
C2 C1 H2 C6 #8 37 37 5 37 1.122 0.000 0.015
C6 C1 H2 C2 #4 37 37 5 37 -1.144 0.000 0.015
C1 C2 C3 H3 #15 37 37 37 5 0.661 0.000 0.015
C1 C2 H3 C3 #5 37 37 5 37 -0.669 0.000 0.015
C3 C2 H3 C1 #3 37 37 5 37 0.670 0.000 0.015
C2 C3 C4 H4 #16 37 37 37 5 0.254 0.000 0.015
C2 C3 H4 C4 #6 37 37 5 37 -0.255 0.000 0.015
C4 C3 H4 C2 #4 37 37 5 37 0.256 0.000 0.015
C3 C4 N1 H5 #17 37 37 58 5 -0.063 0.000 0.035
C3 C4 H5 N1 #11 37 37 5 58 0.063 0.000 0.035
N1 C4 H5 C3 #5 58 37 5 37 -0.061 0.000 0.035
C1 C6 C7 N1 #11 37 37 3 58 2.466 0.005 0.035
C1 C6 N1 C7 #9 37 37 58 3 -2.452 0.005 0.035
C7 C6 N1 C1 #3 3 37 58 37 2.444 0.005 0.035
S1 C7 C6 N2 #12 15 3 37 9 -0.165 0.000 0.130
S1 C7 N2 C6 #8 15 3 9 37 0.183 0.000 0.130
C6 C7 N2 S1 #1 37 3 9 15 -0.169 0.000 0.130
C4 N1 C5 C6 #8 37 58 1 37 0.435 0.000 0.025
C4 N1 C6 C5 #7 37 58 37 1 -0.444 0.000 0.025
C5 N1 C6 C4 #6 1 58 37 37 0.452 0.000 0.025
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C7 #9 C6 #8 C1 15 3 37 37 1 48.089 1.385 0.000 2.500 0.000
S1 C7 #9 C6 #8 N1 15 3 37 58 1 -134.747 1.261 0.000 2.500 0.000
S1 C7 #9 N2 #12 O1 15 3 9 6 0 -1.349 0.009 0.000 16.000 0.000
O1 N2 #12 C7 #9 C6 6 9 3 37 0 178.442 0.012 0.000 16.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.266 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H4 37 37 37 5 0 -179.440 0.001 0.000 7.000 0.000
C1 C6 #8 C7 #9 N2 37 37 3 9 1 -131.723 1.393 0.000 2.500 0.000
C1 C6 #8 N1 #11 C4 37 37 58 37 0 0.481 0.000 0.000 6.000 0.000
C1 C6 #8 N1 #11 C5 37 37 58 1 0 -178.997 0.002 0.000 6.000 0.000
C2 C1 #3 C6 #8 C7 37 37 37 3 0 177.409 0.014 0.000 7.000 0.000
C2 C1 #3 C6 #8 N1 37 37 37 58 0 0.253 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 N1 37 37 37 58 0 0.471 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H5 37 37 37 5 0 -179.603 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.619 0.001 0.000 7.000 0.000
C3 C2 #4 C1 #3 H2 37 37 37 5 0 178.086 0.008 0.000 7.000 0.000
C3 C4 #6 N1 #11 C5 37 37 58 1 0 178.648 0.003 0.000 6.000 0.000
C3 C4 #6 N1 #11 C6 37 37 58 37 0 -0.849 0.001 0.000 6.000 0.000
C4 C3 #5 C2 #4 H3 37 37 37 5 0 179.499 0.001 0.000 7.000 0.000
C4 N1 #11 C5 #7 H6 37 58 1 5 0 -136.480 0.000 0.000 0.000 0.000
C4 N1 #11 C5 #7 H7 37 58 1 5 0 100.487 0.000 0.000 0.000 0.000
C4 N1 #11 C5 #7 H8 37 58 1 5 0 -18.538 0.000 0.000 0.000 0.000
C4 N1 #11 C6 #8 C7 37 58 37 3 0 -176.700 0.020 0.000 6.000 0.000
C5 N1 #11 C4 #6 H5 1 58 37 5 0 -1.280 0.003 0.000 6.000 0.000
C5 N1 #11 C6 #8 C7 1 58 37 3 0 3.823 0.027 0.000 6.000 0.000
C6 C1 #3 C2 #4 H3 37 37 37 5 0 -179.852 0.000 0.000 7.000 0.000
C6 C7 #9 S1 #1 C8 37 3 15 1 2 114.137 1.185 0.000 1.423 0.000
C6 N1 #11 C4 #6 H5 37 58 37 5 0 179.223 0.001 0.000 6.000 0.000
C6 N1 #11 C5 #7 H6 37 58 1 5 0 43.008 0.000 0.000 0.000 0.000
C6 N1 #11 C5 #7 H7 37 58 1 5 0 -80.025 0.000 0.000 0.000 0.000
C6 N1 #11 C5 #7 H8 37 58 1 5 0 160.950 0.000 0.000 0.000 0.000
C7 S1 #1 C8 #10 H9 3 15 1 5 0 -170.866 0.022 0.000 0.000 0.400
C7 S1 #1 C8 #10 H10 3 15 1 5 0 -51.827 0.018 0.000 0.000 0.400
C7 S1 #1 C8 #10 H11 3 15 1 5 0 69.780 0.026 0.000 0.000 0.400
C7 C6 #8 C1 #3 H2 3 37 37 5 0 -1.270 0.003 0.000 7.000 0.000
C7 N2 #12 O1 #2 H1 3 9 6 21 0 -167.836 0.160 0.000 3.600 0.000
C8 S1 #1 C7 #9 N2 1 15 3 9 0 -66.066 1.189 0.000 1.423 0.000
N1 C4 #6 C3 #5 H4 58 37 37 5 0 -179.823 0.000 0.000 7.000 0.000
N1 C6 #8 C1 #3 H2 58 37 37 5 0 -178.426 0.005 0.000 7.000 0.000
N1 C6 #8 C7 #9 N2 58 37 3 9 1 45.441 1.269 0.000 2.500 0.000
H2 C1 #3 C2 #4 H3 5 37 37 5 0 -1.148 0.003 0.000 7.000 0.000
H3 C2 #4 C3 #5 H4 5 37 37 5 0 -0.207 0.000 0.000 7.000 0.000
H4 C3 #5 C4 #6 H5 5 37 37 5 0 0.103 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.0226
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
67.407 26.642 51.894 -25.252 32.837 7.928
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 2.877 3.577 5.725 -2.148 10.639 4.057 0.117
C1 #3 S1 #1 3.189 2.309 4.122 -1.813 4.279 4.286 0.134
C2 #4 S1 #1 4.520 -0.121 0.067 -0.189 4.044 4.286 0.134
C4 #6 S1 #1 5.008 -0.079 0.017 -0.096 -5.139 4.286 0.134
C4 #6 C1 #3 2.745 4.692 6.765 -2.073 -2.820 4.193 0.068
C5 #7 S1 #1 4.355 -0.120 0.075 -0.196 -13.647 4.180 0.128
C5 #7 O1 #2 4.001 -0.061 0.032 -0.092 -13.481 3.771 0.068
C5 #7 C1 #3 3.768 -0.044 0.178 -0.222 -4.775 4.075 0.067
C5 #7 C2 #4 4.254 -0.062 0.038 -0.100 -5.647 4.075 0.067
C5 #7 C3 #5 3.727 -0.035 0.203 -0.238 -4.826 4.075 0.067
C6 #8 O1 #2 3.645 -0.042 0.164 -0.207 -10.158 3.936 0.063
C6 #8 C3 #5 2.764 4.410 6.398 -1.988 -5.938 4.193 0.068
C7 #9 C2 #4 3.784 -0.044 0.180 -0.224 -4.919 4.095 0.067
C7 #9 C3 #5 4.253 -0.063 0.041 -0.104 -5.843 4.095 0.067
C7 #9 C4 #6 3.718 -0.028 0.224 -0.251 7.039 4.095 0.067
C7 #9 C5 #7 2.882 1.546 2.606 -1.060 20.927 3.961 0.068
C8 #10 O1 #2 3.089 0.260 0.757 -0.497 -8.200 3.771 0.068
C8 #10 C1 #3 4.584 -0.047 0.014 -0.061 -2.472 4.075 0.067
C8 #10 C5 #7 4.435 -0.048 0.014 -0.062 8.310 3.938 0.068
C8 #10 C6 #8 3.784 -0.047 0.169 -0.216 6.681 4.075 0.067
N1 #11 S1 #1 3.888 -0.107 0.231 -0.337 4.927 4.092 0.121
N1 #11 C2 #4 2.777 2.325 3.628 -1.303 2.775 3.975 0.064
N2 #12 C1 #3 3.547 0.011 0.308 -0.297 5.327 4.015 0.066
N2 #12 C4 #6 4.228 -0.061 0.034 -0.095 -8.403 4.015 0.066
N2 #12 C5 #7 2.824 1.510 2.569 -1.059 -28.927 3.867 0.069
N2 #12 C8 #10 3.289 0.105 0.502 -0.397 -8.800 3.867 0.069
N2 #12 N1 #11 2.930 0.591 1.286 -0.695 9.004 3.736 0.072
H1 #13 C7 #9 3.023 -0.018 0.098 -0.116 16.364 3.299 0.033
H2 #14 S1 #1 2.917 0.790 1.401 -0.611 -6.228 3.929 0.044
H2 #14 C3 #5 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H2 #14 C4 #6 3.834 -0.024 0.021 -0.046 2.706 3.793 0.025
H2 #14 C7 #9 2.742 0.394 0.734 -0.340 6.756 3.633 0.027
H2 #14 N1 #11 3.387 -0.033 0.036 -0.068 -2.283 3.409 0.033
H3 #15 C4 #6 3.390 -0.003 0.099 -0.102 2.292 3.793 0.025
H3 #15 C6 #8 3.408 -0.005 0.093 -0.099 4.831 3.793 0.025
H3 #15 H2 #14 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H4 #16 C1 #3 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025
H4 #16 C6 #8 3.852 -0.024 0.020 -0.044 5.708 3.793 0.025
H4 #16 N1 #11 3.374 -0.033 0.037 -0.070 -2.291 3.409 0.033
H4 #16 H3 #15 2.485 0.051 0.189 -0.137 2.210 2.970 0.022
H5 #17 C1 #3 3.833 -0.024 0.021 -0.046 -1.924 3.793 0.025
H5 #17 C2 #4 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H5 #17 C5 #7 2.580 0.760 1.242 -0.482 6.931 3.599 0.028
H5 #17 C6 #8 3.329 0.008 0.123 -0.115 4.944 3.793 0.025
H5 #17 H4 #16 2.497 0.046 0.179 -0.133 2.200 2.970 0.022
H6 #18 S1 #1 3.822 -0.043 0.063 -0.107 0.000 3.929 0.044
H6 #18 O1 #2 3.561 -0.031 0.015 -0.045 0.000 3.325 0.035
H6 #18 C1 #3 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H6 #18 C4 #6 3.228 0.037 0.177 -0.140 0.000 3.793 0.025
H6 #18 C6 #8 2.686 0.765 1.222 -0.457 0.000 3.793 0.025
H6 #18 C7 #9 2.642 0.631 1.062 -0.431 0.000 3.633 0.027
H6 #18 C8 #10 3.539 -0.028 0.035 -0.063 0.000 3.599 0.028
H6 #18 N2 #12 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H7 #19 C4 #6 2.998 0.179 0.405 -0.226 0.000 3.793 0.025
H7 #19 C6 #8 2.906 0.286 0.562 -0.276 0.000 3.793 0.025
H7 #19 C7 #9 3.073 0.050 0.213 -0.163 0.000 3.633 0.027
H7 #19 N2 #12 2.575 0.597 1.043 -0.445 0.000 3.489 0.031
H7 #19 H5 #17 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H8 #20 C3 #5 3.887 -0.024 0.018 -0.042 0.000 3.793 0.025
H8 #20 C4 #6 2.509 1.545 2.249 -0.704 0.000 3.793 0.025
H8 #20 C6 #8 3.351 0.004 0.114 -0.110 0.000 3.793 0.025
H8 #20 H5 #17 2.204 0.385 0.683 -0.297 0.000 2.970 0.022
H9 #21 C7 #9 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H10 #22 O1 #2 3.548 -0.031 0.015 -0.046 0.000 3.325 0.035
H10 #22 C5 #7 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028
H10 #22 C6 #8 3.575 -0.020 0.052 -0.072 0.000 3.793 0.025
H10 #22 C7 #9 2.845 0.231 0.499 -0.268 0.000 3.633 0.027
H10 #22 N2 #12 3.424 -0.031 0.040 -0.070 0.000 3.489 0.031
H10 #22 H6 #18 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022
H11 #23 O1 #2 2.537 0.435 0.843 -0.407 0.000 3.325 0.035
H11 #23 C7 #9 3.024 0.075 0.255 -0.181 0.000 3.633 0.027
H11 #23 N2 #12 3.137 -0.007 0.117 -0.125 0.000 3.489 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CULGEV10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 N1 #2 43 O1 #3 32 O2 #4 32
O3 #5 6 C1 #6 22 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N N1 #2 NSO2 O1 #3 O2S O2 #4 O2S
O3 #5 OR C1 #6 CR3R C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 N1 #2 -0.452 O1 #3 -0.650 O2 #4 -0.650
O3 #5 -0.065 C1 #6 0.311 C2 #7 -0.032 C3 #8 -0.150
C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150
C8 #13 0.105 H1 #14 0.100 H2 #15 0.150 H3 #16 0.150
H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.39875
Bond Stretching 1.82964
Angle Bending 2.73535
Out-of-Plane Bending 0.00197
Stretch-Bend -0.76886
Bond Torsion
Rotatable Bonds 2.12730
Ring Bonds 1.72664
Total Torsion 3.85395
Nonbonded
vdW Repulsion 33.84077
vdW Attraction -17.75410
Net vdW 16.08667
Electrostatic -17.33997
RMS gradient = 2.75E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 18 43 0 1.708 1.710 -0.002 0.001 3.301
S1 #1 O1 #3 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 C8 #13 18 1 0 1.777 1.772 0.005 0.006 3.258
N1 #2 O3 #5 43 6 0 1.421 1.426 -0.005 0.007 3.937
N1 #2 C1 #6 43 22 0 1.471 1.466 0.005 0.007 4.070
O3 #5 C1 #6 6 22 0 1.443 1.433 0.010 0.033 4.556
C1 #6 C2 #7 22 37 0 1.503 1.471 0.032 0.311 4.481
C1 #6 H1 #14 22 5 0 1.086 1.082 0.004 0.006 5.191
C2 #7 C3 #8 37 37 0 1.406 1.374 0.032 0.380 5.573
C2 #7 C7 #12 37 37 0 1.406 1.374 0.032 0.387 5.573
C3 #8 C4 #9 37 37 0 1.397 1.374 0.023 0.211 5.573
C3 #8 H2 #15 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #9 C5 #10 37 37 0 1.392 1.374 0.018 0.124 5.573
C4 #9 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #10 C6 #11 37 37 0 1.392 1.374 0.018 0.123 5.573
C5 #10 H4 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.205 5.573
C6 #11 H5 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #12 H6 #19 37 5 0 1.089 1.084 0.005 0.010 5.306
C8 #13 H7 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #13 H8 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766
C8 #13 H9 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8296
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 O1 43 18 32 0 110.484 108.548 1.936 0.127 1.569
N1 S1 #1 O2 43 18 32 0 107.555 108.548 -0.993 0.034 1.569
N1 S1 #1 C8 43 18 1 0 99.820 98.014 1.806 0.102 1.449
O1 S1 #1 O2 32 18 32 0 120.510 120.924 -0.414 0.006 1.569
O1 S1 #1 C8 32 18 1 0 108.296 107.066 1.230 0.048 1.446
O2 S1 #1 C8 32 18 1 0 108.182 107.066 1.116 0.039 1.446
S1 N1 #2 O3 18 43 6 0 106.963 104.311 2.652 0.253 1.673
S1 N1 #2 C1 18 43 22 0 113.308 112.379 0.929 0.022 1.171
O3 N1 #2 C1 6 43 22 3 59.837 54.827 5.010 0.148 0.279
N1 O3 #5 C1 43 6 22 3 61.791 57.087 4.704 0.131 0.279
N1 C1 #6 O3 43 22 6 3 58.372 68.138 -9.766 0.400 0.179
N1 C1 #6 C2 43 22 37 0 119.297 119.789 -0.492 0.005 0.936
N1 C1 #6 H1 43 22 5 0 114.719 112.128 2.591 0.095 0.658
O3 C1 #6 C2 6 22 37 0 117.633 118.170 -0.537 0.007 1.093
O3 C1 #6 H1 6 22 5 0 117.281 117.836 -0.555 0.005 0.683
C2 C1 #6 H1 37 22 5 0 116.777 119.438 -2.661 0.084 0.532
C1 C2 #7 C3 22 37 37 0 121.399 125.777 -4.378 0.349 0.805
C1 C2 #7 C7 22 37 37 0 121.180 125.777 -4.597 0.385 0.805
C3 C2 #7 C7 37 37 37 0 117.413 119.977 -2.564 0.098 0.669
C2 C3 #8 C4 37 37 37 0 121.390 119.977 1.413 0.029 0.669
C2 C3 #8 H2 37 37 5 0 119.672 120.571 -0.899 0.010 0.563
C4 C3 #8 H2 37 37 5 0 118.938 120.571 -1.633 0.033 0.563
C3 C4 #9 C5 37 37 37 0 120.000 119.977 0.023 0.000 0.669
C3 C4 #9 H3 37 37 5 0 119.981 120.571 -0.590 0.004 0.563
C5 C4 #9 H3 37 37 5 0 120.019 120.571 -0.552 0.004 0.563
C4 C5 #10 C6 37 37 37 0 119.796 119.977 -0.181 0.000 0.669
C4 C5 #10 H4 37 37 5 0 120.116 120.571 -0.455 0.003 0.563
C6 C5 #10 H4 37 37 5 0 120.088 120.571 -0.483 0.003 0.563
C5 C6 #11 C7 37 37 37 0 119.976 119.977 -0.001 0.000 0.669
C5 C6 #11 H5 37 37 5 0 120.076 120.571 -0.495 0.003 0.563
C7 C6 #11 H5 37 37 5 0 119.948 120.571 -0.623 0.005 0.563
C2 C7 #12 C6 37 37 37 0 121.424 119.977 1.447 0.030 0.669
C2 C7 #12 H6 37 37 5 0 119.560 120.571 -1.011 0.013 0.563
C6 C7 #12 H6 37 37 5 0 119.016 120.571 -1.555 0.030 0.563
S1 C8 #13 H7 18 1 5 0 107.983 106.855 1.128 0.018 0.663
S1 C8 #13 H8 18 1 5 0 108.991 106.855 2.136 0.065 0.663
S1 C8 #13 H9 18 1 5 0 109.005 106.855 2.150 0.066 0.663
H7 C8 #13 H8 5 1 5 0 109.846 108.836 1.010 0.011 0.516
H7 C8 #13 H9 5 1 5 0 109.840 108.836 1.004 0.011 0.516
H8 C8 #13 H9 5 1 5 0 111.109 108.836 2.273 0.058 0.516
TOTAL ANGLE STRAIN ENERGY = 2.7354
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 O1 43 18 32 0 110.484 1.936 -0.002 -0.003 0.281
O1 S1 #1 N1 32 18 43 0 110.484 1.936 0.000 0.000 0.384
N1 S1 #1 O2 43 18 32 0 107.555 -0.993 -0.002 0.001 0.281
O2 S1 #1 N1 32 18 43 0 107.555 -0.993 -0.001 0.001 0.384
N1 S1 #1 C8 43 18 1 0 99.820 1.806 -0.002 -0.006 0.607
C8 S1 #1 N1 1 18 43 0 99.820 1.806 0.005 0.000 -0.008
O1 S1 #1 O2 32 18 32 0 120.510 -0.414 0.000 0.000 0.404
O2 S1 #1 O1 32 18 32 0 120.510 -0.414 -0.001 0.000 0.404
O1 S1 #1 C8 32 18 1 0 108.296 1.230 0.000 0.000 0.390
C8 S1 #1 O1 1 18 32 0 108.296 1.230 0.005 -0.001 -0.091
O2 S1 #1 C8 32 18 1 0 108.182 1.116 -0.001 -0.001 0.390
C8 S1 #1 O2 1 18 32 0 108.182 1.116 0.005 -0.001 -0.091
S1 N1 #2 O3 18 43 6 0 106.963 2.652 -0.002 -0.007 0.500
O3 N1 #2 S1 6 43 18 0 106.963 2.652 -0.005 -0.010 0.300
S1 N1 #2 C1 18 43 22 0 113.308 0.929 -0.002 -0.002 0.500
C1 N1 #2 S1 22 43 18 0 113.308 0.929 0.005 0.003 0.300
O3 N1 #2 C1 6 43 22 5 59.837 5.010 -0.005 -0.018 0.300
C1 N1 #2 O3 22 43 6 5 59.837 5.010 0.005 0.018 0.300
N1 O3 #5 C1 43 6 22 5 61.791 4.704 -0.005 -0.017 0.300
C1 O3 #5 N1 22 6 43 5 61.791 4.704 0.010 0.036 0.300
N1 C1 #6 O3 43 22 6 5 58.372 -9.766 0.005 -0.036 0.300
O3 C1 #6 N1 6 22 43 5 58.372 -9.766 0.010 -0.074 0.300
N1 C1 #6 C2 43 22 37 0 119.297 -0.492 0.005 -0.002 0.300
C2 C1 #6 N1 37 22 43 0 119.297 -0.492 0.032 -0.012 0.300
N1 C1 #6 H1 43 22 5 0 114.719 2.591 0.005 0.009 0.300
H1 C1 #6 N1 5 22 43 0 114.719 2.591 0.004 0.003 0.100
O3 C1 #6 C2 6 22 37 0 117.633 -0.537 0.010 -0.004 0.300
C2 C1 #6 O3 37 22 6 0 117.633 -0.537 0.032 -0.013 0.300
O3 C1 #6 H1 6 22 5 0 117.281 -0.555 0.010 -0.004 0.300
H1 C1 #6 O3 5 22 6 0 117.281 -0.555 0.004 -0.001 0.100
C2 C1 #6 H1 37 22 5 0 116.777 -2.661 0.032 -0.064 0.300
H1 C1 #6 C2 5 22 37 0 116.777 -2.661 0.004 -0.003 0.100
C1 C2 #7 C3 22 37 37 0 121.399 -4.378 0.032 -0.106 0.300
C3 C2 #7 C1 37 37 22 0 121.399 -4.378 0.032 -0.105 0.300
C1 C2 #7 C7 22 37 37 0 121.180 -4.597 0.032 -0.111 0.300
C7 C2 #7 C1 37 37 22 0 121.180 -4.597 0.032 -0.111 0.300
C3 C2 #7 C7 37 37 37 0 117.413 -2.564 0.032 0.084 -0.411
C7 C2 #7 C3 37 37 37 0 117.413 -2.564 0.032 0.085 -0.411
C2 C3 #8 C4 37 37 37 0 121.390 1.413 0.032 -0.046 -0.411
C4 C3 #8 C2 37 37 37 0 121.390 1.413 0.023 -0.034 -0.411
C2 C3 #8 H2 37 37 5 0 119.672 -0.899 0.032 -0.018 0.250
H2 C3 #8 C2 5 37 37 0 119.672 -0.899 0.005 -0.003 0.279
C4 C3 #8 H2 37 37 5 0 118.938 -1.633 0.023 -0.024 0.250
H2 C3 #8 C4 5 37 37 0 118.938 -1.633 0.005 -0.005 0.279
C3 C4 #9 C5 37 37 37 0 120.000 0.023 0.023 -0.001 -0.411
C5 C4 #9 C3 37 37 37 0 120.000 0.023 0.018 0.000 -0.411
C3 C4 #9 H3 37 37 5 0 119.981 -0.590 0.023 -0.009 0.250
H3 C4 #9 C3 5 37 37 0 119.981 -0.590 0.003 -0.001 0.279
C5 C4 #9 H3 37 37 5 0 120.019 -0.552 0.018 -0.006 0.250
H3 C4 #9 C5 5 37 37 0 120.019 -0.552 0.003 -0.001 0.279
C4 C5 #10 C6 37 37 37 0 119.796 -0.181 0.018 0.003 -0.411
C6 C5 #10 C4 37 37 37 0 119.796 -0.181 0.018 0.003 -0.411
C4 C5 #10 H4 37 37 5 0 120.116 -0.455 0.018 -0.005 0.250
H4 C5 #10 C4 5 37 37 0 120.116 -0.455 0.003 -0.001 0.279
C6 C5 #10 H4 37 37 5 0 120.088 -0.483 0.018 -0.005 0.250
H4 C5 #10 C6 5 37 37 0 120.088 -0.483 0.003 -0.001 0.279
C5 C6 #11 C7 37 37 37 0 119.976 -0.001 0.018 0.000 -0.411
C7 C6 #11 C5 37 37 37 0 119.976 -0.001 0.023 0.000 -0.411
C5 C6 #11 H5 37 37 5 0 120.076 -0.495 0.018 -0.006 0.250
H5 C6 #11 C5 5 37 37 0 120.076 -0.495 0.003 -0.001 0.279
C7 C6 #11 H5 37 37 5 0 119.948 -0.623 0.023 -0.009 0.250
H5 C6 #11 C7 5 37 37 0 119.948 -0.623 0.003 -0.001 0.279
C2 C7 #12 C6 37 37 37 0 121.424 1.447 0.032 -0.048 -0.411
C6 C7 #12 C2 37 37 37 0 121.424 1.447 0.023 -0.035 -0.411
C2 C7 #12 H6 37 37 5 0 119.560 -1.011 0.032 -0.020 0.250
H6 C7 #12 C2 5 37 37 0 119.560 -1.011 0.005 -0.004 0.279
C6 C7 #12 H6 37 37 5 0 119.016 -1.555 0.023 -0.023 0.250
H6 C7 #12 C6 5 37 37 0 119.016 -1.555 0.005 -0.006 0.279
S1 C8 #13 H7 18 1 5 0 107.983 1.128 0.005 0.003 0.218
H7 C8 #13 S1 5 1 18 0 107.983 1.128 -0.001 0.000 0.121
S1 C8 #13 H8 18 1 5 0 108.991 2.136 0.005 0.006 0.218
H8 C8 #13 S1 5 1 18 0 108.991 2.136 -0.001 -0.001 0.121
S1 C8 #13 H9 18 1 5 0 109.005 2.150 0.005 0.006 0.218
H9 C8 #13 S1 5 1 18 0 109.005 2.150 -0.001 -0.001 0.121
H7 C8 #13 H8 5 1 5 0 109.846 1.010 -0.001 0.000 0.115
H8 C8 #13 H7 5 1 5 0 109.846 1.010 -0.001 0.000 0.115
H7 C8 #13 H9 5 1 5 0 109.840 1.004 -0.001 0.000 0.115
H9 C8 #13 H7 5 1 5 0 109.840 1.004 -0.001 0.000 0.115
H8 C8 #13 H9 5 1 5 0 111.109 2.273 -0.001 -0.001 0.115
H9 C8 #13 H8 5 1 5 0 111.109 2.273 -0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7689
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 O3 C1 #6 18 43 6 22 55.533 0.000 0.000
S1 N1 C1 O3 #5 18 43 22 6 -59.166 0.000 0.000
O3 N1 C1 S1 #1 6 43 22 18 65.795 0.000 0.000
C1 C2 C3 C7 #12 22 37 37 37 0.926 0.001 0.035
C1 C2 C7 C3 #8 22 37 37 37 -0.924 0.001 0.035
C3 C2 C7 C1 #6 37 37 37 22 0.890 0.001 0.035
C2 C3 C4 H2 #15 37 37 37 5 0.152 0.000 0.015
C2 C3 H2 C4 #9 37 37 5 37 -0.150 0.000 0.015
C4 C3 H2 C2 #7 37 37 5 37 0.149 0.000 0.015
C3 C4 C5 H3 #16 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #10 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #8 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #17 37 37 37 5 0.000 0.000 0.015
C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015
C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H5 #18 37 37 37 5 0.000 0.000 0.015
C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015
C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 H6 #19 37 37 37 5 -0.172 0.000 0.015
C2 C7 H6 C6 #11 37 37 5 37 0.169 0.000 0.015
C6 C7 H6 C2 #7 37 37 5 37 -0.168 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0020
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 O3 #5 C1 18 43 6 22 0 -107.529 0.246 0.000 0.000 0.274
S1 N1 #2 C1 #6 O3 18 43 22 6 0 96.722 0.200 0.000 0.000 0.297
S1 N1 #2 C1 #6 C2 18 43 22 37 0 -157.076 0.095 0.000 0.000 0.297
S1 N1 #2 C1 #6 H1 18 43 22 5 0 -11.283 0.272 0.000 0.000 0.297
N1 S1 #1 C8 #13 H7 43 18 1 5 0 -178.572 0.000 0.000 -0.412 0.121
N1 S1 #1 C8 #13 H8 43 18 1 5 0 62.141 -0.322 0.000 -0.412 0.121
N1 S1 #1 C8 #13 H9 43 18 1 5 0 -59.284 -0.304 0.000 -0.412 0.121
N1 O3 #5 C1 #6 C2 43 6 22 37 0 -109.043 0.200 0.000 0.000 0.217
N1 O3 #5 C1 #6 H1 43 6 22 5 0 103.589 0.179 0.000 0.000 0.217
N1 C1 #6 C2 #7 C3 43 22 37 37 0 -122.035 0.000 0.000 0.000 0.000
N1 C1 #6 C2 #7 C7 43 22 37 37 0 59.047 0.000 0.000 0.000 0.000
O1 S1 #1 N1 #2 O3 32 18 43 6 0 17.972 0.278 0.000 0.000 0.350
O1 S1 #1 N1 #2 C1 32 18 43 22 0 -45.887 0.046 0.000 0.000 0.350
O1 S1 #1 C8 #13 H7 32 18 1 5 0 65.879 0.496 0.000 0.585 0.388
O1 S1 #1 C8 #13 H8 32 18 1 5 0 -53.409 0.389 0.000 0.585 0.388
O1 S1 #1 C8 #13 H9 32 18 1 5 0 -174.833 0.012 0.000 0.585 0.388
O2 S1 #1 N1 #2 O3 32 18 43 6 0 151.334 0.163 0.000 0.000 0.350
O2 S1 #1 N1 #2 C1 32 18 43 22 0 87.475 0.152 0.000 0.000 0.350
O2 S1 #1 C8 #13 H7 32 18 1 5 0 -66.298 0.501 0.000 0.585 0.388
O2 S1 #1 C8 #13 H8 32 18 1 5 0 174.415 0.014 0.000 0.585 0.388
O2 S1 #1 C8 #13 H9 32 18 1 5 0 52.991 0.386 0.000 0.585 0.388
O3 N1 #2 S1 #1 C8 6 43 18 1 0 -95.904 0.228 0.000 0.000 0.350
O3 N1 #2 C1 #6 C2 6 43 22 37 0 106.202 0.260 0.000 0.000 0.297
O3 N1 #2 C1 #6 H1 6 43 22 5 0 -108.005 0.269 0.000 0.000 0.297
O3 C1 #6 C2 #7 C3 6 22 37 37 0 -54.678 0.000 0.000 0.000 0.000
O3 C1 #6 C2 #7 C7 6 22 37 37 0 126.405 0.000 0.000 0.000 0.000
C1 N1 #2 S1 #1 C8 22 43 18 1 0 -159.763 0.089 0.000 0.000 0.350
C1 C2 #7 C3 #8 C4 22 37 37 37 0 -179.230 0.001 0.000 7.000 0.000
C1 C2 #7 C3 #8 H2 22 37 37 5 0 0.945 0.002 0.000 7.000 0.000
C1 C2 #7 C7 #12 C6 22 37 37 37 0 179.226 0.001 0.000 7.000 0.000
C1 C2 #7 C7 #12 H6 22 37 37 5 0 -0.971 0.002 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000
C2 C3 #8 C4 #9 H3 37 37 37 5 0 -179.825 0.000 0.000 7.000 0.000
C2 C7 #12 C6 #11 C5 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000
C2 C7 #12 C6 #11 H5 37 37 37 5 0 179.826 0.000 0.000 7.000 0.000
C3 C2 #7 C1 #6 H1 37 37 22 5 0 92.855 0.000 0.000 0.000 0.000
C3 C2 #7 C7 #12 C6 37 37 37 37 0 0.267 0.000 0.000 7.000 0.000
C3 C2 #7 C7 #12 H6 37 37 37 5 0 -179.931 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 H4 37 37 37 5 0 -179.962 0.000 0.000 7.000 0.000
C4 C3 #8 C2 #7 C7 37 37 37 37 0 -0.273 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 C7 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000
C5 C4 #9 C3 #8 H2 37 37 37 5 0 179.969 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.934 0.000 0.000 7.000 0.000
C6 C5 #10 C4 #9 H3 37 37 37 5 0 179.972 0.000 0.000 7.000 0.000
C7 C2 #7 C1 #6 H1 37 37 22 5 0 -86.063 0.000 0.000 0.000 0.000
C7 C2 #7 C3 #8 H2 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 H4 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000
H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.8539
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.874 16.087 33.841 -17.754 -17.340 2.127
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #5 O1 #3 2.664 1.360 2.410 -1.050 3.877 3.590 0.076
O3 #5 O2 #4 3.688 -0.074 0.054 -0.128 2.815 3.590 0.076
C1 #6 O1 #3 2.990 0.586 1.258 -0.672 -16.562 3.823 0.068
C1 #6 O2 #4 3.317 0.048 0.392 -0.344 -14.951 3.823 0.068
C2 #7 S1 #1 4.034 -0.132 0.164 -0.297 -2.601 4.100 0.133
C2 #7 O1 #3 4.493 -0.044 0.012 -0.056 1.520 3.955 0.064
C2 #7 O2 #4 4.472 -0.044 0.013 -0.057 1.527 3.955 0.064
C3 #8 N1 #2 3.668 -0.023 0.238 -0.261 4.542 4.055 0.068
C3 #8 O3 #5 3.121 0.433 0.998 -0.565 0.766 3.936 0.063
C4 #9 O3 #5 4.454 -0.043 0.012 -0.056 0.719 3.936 0.063
C4 #9 C1 #6 3.826 -0.051 0.158 -0.209 -2.998 4.095 0.067
C5 #10 C1 #6 4.329 -0.060 0.033 -0.093 -3.538 4.095 0.067
C5 #10 C2 #7 2.826 3.556 5.283 -1.728 0.416 4.193 0.068
C6 #11 N1 #2 4.522 -0.050 0.016 -0.066 4.924 4.055 0.068
C6 #11 C1 #6 3.824 -0.051 0.158 -0.209 -2.999 4.095 0.067
C6 #11 C3 #8 2.782 4.136 6.041 -1.905 1.979 4.193 0.068
C7 #12 S1 #1 4.593 -0.096 0.030 -0.127 -14.297 4.100 0.133
C7 #12 N1 #2 3.196 0.518 1.154 -0.637 5.203 4.055 0.068
C7 #12 O3 #5 3.650 -0.043 0.162 -0.205 0.656 3.936 0.063
C7 #12 C4 #9 2.782 4.146 6.054 -1.908 1.979 4.193 0.068
C8 #13 O3 #5 3.360 -0.003 0.285 -0.288 -0.499 3.771 0.068
C8 #13 C1 #6 4.006 -0.067 0.059 -0.126 2.009 3.961 0.068
H1 #14 S1 #1 2.676 1.099 1.896 -0.797 12.176 3.643 0.054
H1 #14 O1 #3 2.679 0.225 0.529 -0.304 -7.909 3.368 0.034
H1 #14 O2 #4 3.138 -0.026 0.084 -0.109 -6.770 3.368 0.034
H1 #14 C3 #8 3.150 0.070 0.235 -0.164 -1.168 3.793 0.025
H1 #14 C7 #12 3.103 0.097 0.278 -0.181 -1.185 3.793 0.025
H2 #15 O3 #5 2.951 0.002 0.155 -0.153 -1.079 3.325 0.035
H2 #15 C1 #6 2.749 0.381 0.716 -0.334 4.152 3.633 0.027
H2 #15 C5 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H2 #15 C6 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H2 #15 C7 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H3 #16 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025
H3 #16 C6 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #16 C7 #12 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025
H3 #16 H2 #15 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H4 #17 C2 #7 3.913 -0.024 0.016 -0.040 -0.402 3.793 0.025
H4 #17 C3 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #17 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H4 #17 H3 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #18 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025
H5 #18 C3 #8 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H5 #18 C4 #9 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #18 H4 #17 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
H6 #19 N1 #2 3.042 0.040 0.207 -0.166 -7.281 3.563 0.030
H6 #19 C1 #6 2.743 0.392 0.731 -0.339 4.160 3.633 0.027
H6 #19 C3 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #19 C4 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #19 C5 #10 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H6 #19 H5 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H7 #20 N1 #2 3.632 -0.029 0.023 -0.052 0.000 3.563 0.030
H7 #20 O1 #3 2.899 0.035 0.217 -0.183 0.000 3.368 0.034
H7 #20 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H8 #21 N1 #2 2.854 0.173 0.423 -0.251 0.000 3.563 0.030
H8 #21 O1 #3 2.821 0.080 0.298 -0.218 0.000 3.368 0.034
H8 #21 O2 #4 3.531 -0.032 0.019 -0.051 0.000 3.368 0.034
H8 #21 O3 #5 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035
H9 #22 N1 #2 2.828 0.202 0.468 -0.266 0.000 3.563 0.030
H9 #22 O1 #3 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034
H9 #22 O2 #4 2.816 0.084 0.304 -0.221 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CULHIA10
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 6
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 N1 #6 8 C6 #7 1 C7 #8 1
N2 #9 68 C8 #10 1 C9 #11 1 C10 #12 1
C11 #13 1 C12 #14 1 O1 #15 32 H1 #16 5
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5
H18 #33 5 H19 #34 5 H20 #35 5 H21 #36 5
H22 #37 5 H23 #38 5 H24 #39 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR N1 #6 NR C6 #7 CR C7 #8 CR
N2 #9 N3OX C8 #10 CR C9 #11 CR C10 #12 CR
C11 #13 CR C12 #14 CR O1 #15 OXN H1 #16 HC
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC
H18 #33 HC H19 #34 HC H20 #35 HC H21 #36 HC
H22 #37 HC H23 #38 HC H24 #39 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.270 N1 #6 -0.810 C6 #7 0.270 C7 #8 0.256
N2 #9 -0.018 C8 #10 0.256 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.256 O1 #15 -0.750 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000
H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000
H22 #37 0.000 H23 #38 0.000 H24 #39 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N1 #6 0.000 C6 #7 0.000 C7 #8 0.000
N2 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000
H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000
H22 #37 0.000 H23 #38 0.000 H24 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.96006
Bond Stretching 3.64244
Angle Bending 6.16648
Out-of-Plane Bending 0.00000
Stretch-Bend 1.30785
Bond Torsion
Rotatable Bonds -3.69445
Ring Bonds -21.84454
Total Torsion -25.53899
Nonbonded
vdW Repulsion 67.06527
vdW Attraction -39.42592
Net vdW 27.63935
Electrostatic 9.74293
RMS gradient = 1.85E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.529 1.508 0.021 0.129 4.258
C1 #1 N1 #6 1 8 0 1.476 1.451 0.025 0.210 5.084
C1 #1 H1 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C1 #1 H2 #17 1 5 0 1.098 1.093 0.005 0.009 4.766
C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #2 H3 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #2 H4 #19 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258
C3 #3 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #3 H6 #21 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #4 C5 #5 1 1 0 1.531 1.508 0.023 0.149 4.258
C4 #4 H7 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C4 #4 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 N1 #6 1 8 0 1.474 1.451 0.023 0.191 5.084
C5 #5 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H10 #25 1 5 0 1.098 1.093 0.005 0.008 4.766
N1 #6 C6 #7 8 1 0 1.484 1.451 0.033 0.377 5.084
C6 #7 C7 #8 1 1 0 1.536 1.508 0.028 0.235 4.258
C6 #7 H11 #26 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #7 H12 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #8 N2 #9 1 68 0 1.529 1.479 0.050 0.681 4.217
C7 #8 H13 #28 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #8 H14 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
N2 #9 C8 #10 68 1 0 1.520 1.479 0.041 0.476 4.217
N2 #9 C12 #14 68 1 0 1.522 1.479 0.043 0.515 4.217
N2 #9 O1 #15 68 32 0 1.372 1.348 0.024 0.167 4.398
C8 #10 C9 #11 1 1 0 1.525 1.508 0.017 0.086 4.258
C8 #10 H15 #30 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #10 H16 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #11 C10 #12 1 1 0 1.523 1.508 0.015 0.067 4.258
C9 #11 H17 #32 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #11 H18 #33 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #12 C11 #13 1 1 0 1.523 1.508 0.015 0.067 4.258
C10 #12 H19 #34 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #12 H20 #35 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 C12 #14 1 1 0 1.523 1.508 0.015 0.067 4.258
C11 #13 H21 #36 1 5 0 1.097 1.093 0.004 0.004 4.766
C11 #13 H22 #37 1 5 0 1.096 1.093 0.003 0.002 4.766
C12 #14 H23 #38 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H24 #39 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 3.6424
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 1 1 8 0 111.510 108.290 3.220 0.173 0.777
C2 C1 #1 H1 1 1 5 0 107.769 110.549 -2.780 0.110 0.636
C2 C1 #1 H2 1 1 5 0 109.641 110.549 -0.908 0.012 0.636
N1 C1 #1 H1 8 1 5 0 109.731 110.297 -0.566 0.005 0.653
N1 C1 #1 H2 8 1 5 0 110.775 110.297 0.478 0.003 0.653
H1 C1 #1 H2 5 1 5 0 107.277 108.836 -1.559 0.028 0.516
C1 C2 #2 C3 1 1 1 0 111.251 109.608 1.643 0.050 0.851
C1 C2 #2 H3 1 1 5 0 109.745 110.549 -0.804 0.009 0.636
C1 C2 #2 H4 1 1 5 0 109.582 110.549 -0.967 0.013 0.636
C3 C2 #2 H3 1 1 5 0 109.697 110.549 -0.852 0.010 0.636
C3 C2 #2 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636
H3 C2 #2 H4 5 1 5 0 106.946 108.836 -1.890 0.041 0.516
C2 C3 #3 C4 1 1 1 0 110.278 109.608 0.670 0.008 0.851
C2 C3 #3 H5 1 1 5 0 110.145 110.549 -0.404 0.002 0.636
C2 C3 #3 H6 1 1 5 0 109.547 110.549 -1.002 0.014 0.636
C4 C3 #3 H5 1 1 5 0 110.144 110.549 -0.405 0.002 0.636
C4 C3 #3 H6 1 1 5 0 109.533 110.549 -1.016 0.014 0.636
H5 C3 #3 H6 5 1 5 0 107.138 108.836 -1.698 0.033 0.516
C3 C4 #4 C5 1 1 1 0 111.481 109.608 1.873 0.065 0.851
C3 C4 #4 H7 1 1 5 0 109.473 110.549 -1.076 0.016 0.636
C3 C4 #4 H8 1 1 5 0 109.666 110.549 -0.883 0.011 0.636
C5 C4 #4 H7 1 1 5 0 109.504 110.549 -1.045 0.015 0.636
C5 C4 #4 H8 1 1 5 0 109.695 110.549 -0.854 0.010 0.636
H7 C4 #4 H8 5 1 5 0 106.912 108.836 -1.924 0.042 0.516
C4 C5 #5 N1 1 1 8 0 111.414 108.290 3.124 0.163 0.777
C4 C5 #5 H9 1 1 5 0 107.147 110.549 -3.402 0.165 0.636
C4 C5 #5 H10 1 1 5 0 109.574 110.549 -0.975 0.013 0.636
N1 C5 #5 H9 8 1 5 0 110.413 110.297 0.116 0.000 0.653
N1 C5 #5 H10 8 1 5 0 110.806 110.297 0.509 0.004 0.653
H9 C5 #5 H10 5 1 5 0 107.338 108.836 -1.498 0.026 0.516
C1 N1 #6 C5 1 8 1 0 110.161 107.018 3.143 0.231 1.090
C1 N1 #6 C6 1 8 1 0 109.355 107.018 2.337 0.128 1.090
C5 N1 #6 C6 1 8 1 0 111.339 107.018 4.321 0.433 1.090
N1 C6 #7 C7 8 1 1 0 112.928 108.290 4.638 0.355 0.777
N1 C6 #7 H11 8 1 5 0 110.694 110.297 0.397 0.002 0.653
N1 C6 #7 H12 8 1 5 0 107.796 110.297 -2.501 0.091 0.653
C7 C6 #7 H11 1 1 5 0 110.487 110.549 -0.062 0.000 0.636
C7 C6 #7 H12 1 1 5 0 108.192 110.549 -2.357 0.079 0.636
H11 C6 #7 H12 5 1 5 0 106.465 108.836 -2.371 0.065 0.516
C6 C7 #8 N2 1 1 68 0 114.665 107.195 7.470 1.180 1.018
C6 C7 #8 H13 1 1 5 0 111.341 110.549 0.792 0.009 0.636
C6 C7 #8 H14 1 1 5 0 110.437 110.549 -0.112 0.000 0.636
N2 C7 #8 H13 68 1 5 0 106.264 103.817 2.447 0.096 0.748
N2 C7 #8 H14 68 1 5 0 104.768 103.817 0.951 0.015 0.748
H13 C7 #8 H14 5 1 5 0 109.011 108.836 0.175 0.000 0.516
C7 N2 #9 C8 1 68 1 0 110.649 108.238 2.411 0.145 1.159
C7 N2 #9 C12 1 68 1 0 108.045 108.238 -0.193 0.001 1.159
C7 N2 #9 O1 1 68 32 0 109.153 110.757 -1.604 0.055 0.958
C8 N2 #9 C12 1 68 1 0 108.759 108.238 0.521 0.007 1.159
C8 N2 #9 O1 1 68 32 0 110.421 110.757 -0.336 0.002 0.958
C12 N2 #9 O1 1 68 32 0 109.775 110.757 -0.982 0.020 0.958
N2 C8 #10 C9 68 1 1 0 112.490 107.195 5.295 0.603 1.018
N2 C8 #10 H15 68 1 5 0 106.664 103.817 2.847 0.130 0.748
N2 C8 #10 H16 68 1 5 0 107.042 103.817 3.225 0.167 0.748
C9 C8 #10 H15 1 1 5 0 111.265 110.549 0.716 0.007 0.636
C9 C8 #10 H16 1 1 5 0 109.496 110.549 -1.053 0.016 0.636
H15 C8 #10 H16 5 1 5 0 109.752 108.836 0.916 0.009 0.516
C8 C9 #11 C10 1 1 1 0 111.504 109.608 1.896 0.066 0.851
C8 C9 #11 H17 1 1 5 0 109.765 110.549 -0.784 0.009 0.636
C8 C9 #11 H18 1 1 5 0 109.570 110.549 -0.979 0.013 0.636
C10 C9 #11 H17 1 1 5 0 109.274 110.549 -1.275 0.023 0.636
C10 C9 #11 H18 1 1 5 0 109.677 110.549 -0.872 0.011 0.636
H17 C9 #11 H18 5 1 5 0 106.942 108.836 -1.894 0.041 0.516
C9 C10 #12 C11 1 1 1 0 110.679 109.608 1.071 0.021 0.851
C9 C10 #12 H19 1 1 5 0 109.605 110.549 -0.944 0.013 0.636
C9 C10 #12 H20 1 1 5 0 109.897 110.549 -0.652 0.006 0.636
C11 C10 #12 H19 1 1 5 0 109.635 110.549 -0.914 0.012 0.636
C11 C10 #12 H20 1 1 5 0 109.899 110.549 -0.650 0.006 0.636
H19 C10 #12 H20 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
C10 C11 #13 C12 1 1 1 0 111.067 109.608 1.459 0.039 0.851
C10 C11 #13 H21 1 1 5 0 109.401 110.549 -1.148 0.019 0.636
C10 C11 #13 H22 1 1 5 0 109.690 110.549 -0.859 0.010 0.636
C12 C11 #13 H21 1 1 5 0 109.952 110.549 -0.597 0.005 0.636
C12 C11 #13 H22 1 1 5 0 109.635 110.549 -0.914 0.012 0.636
H21 C11 #13 H22 5 1 5 0 107.009 108.836 -1.827 0.038 0.516
N2 C12 #14 C11 68 1 1 0 112.605 107.195 5.410 0.629 1.018
N2 C12 #14 H23 68 1 5 0 106.560 103.817 2.743 0.121 0.748
N2 C12 #14 H24 68 1 5 0 106.438 103.817 2.621 0.111 0.748
C11 C12 #14 H23 1 1 5 0 111.097 110.549 0.548 0.004 0.636
C11 C12 #14 H24 1 1 5 0 110.549 110.549 0.000 0.000 0.636
H23 C12 #14 H24 5 1 5 0 109.393 108.836 0.557 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 6.1665
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 1 1 8 0 111.510 3.220 0.021 0.023 0.136
N1 C1 #1 C2 8 1 1 0 111.510 3.220 0.025 0.056 0.282
C2 C1 #1 H1 1 1 5 0 107.769 -2.780 0.021 -0.033 0.227
H1 C1 #1 C2 5 1 1 0 107.769 -2.780 0.004 -0.002 0.070
C2 C1 #1 H2 1 1 5 0 109.641 -0.908 0.021 -0.011 0.227
H2 C1 #1 C2 5 1 1 0 109.641 -0.908 0.005 -0.001 0.070
N1 C1 #1 H1 8 1 5 0 109.731 -0.566 0.025 -0.013 0.358
H1 C1 #1 N1 5 1 8 0 109.731 -0.566 0.004 0.000 0.027
N1 C1 #1 H2 8 1 5 0 110.775 0.478 0.025 0.011 0.358
H2 C1 #1 N1 5 1 8 0 110.775 0.478 0.005 0.000 0.027
H1 C1 #1 H2 5 1 5 0 107.277 -1.559 0.004 -0.002 0.115
H2 C1 #1 H1 5 1 5 0 107.277 -1.559 0.005 -0.002 0.115
C1 C2 #2 C3 1 1 1 0 111.251 1.643 0.021 0.018 0.206
C3 C2 #2 C1 1 1 1 0 111.251 1.643 0.015 0.013 0.206
C1 C2 #2 H3 1 1 5 0 109.745 -0.804 0.021 -0.010 0.227
H3 C2 #2 C1 5 1 1 0 109.745 -0.804 0.003 0.000 0.070
C1 C2 #2 H4 1 1 5 0 109.582 -0.967 0.021 -0.012 0.227
H4 C2 #2 C1 5 1 1 0 109.582 -0.967 0.004 -0.001 0.070
C3 C2 #2 H3 1 1 5 0 109.697 -0.852 0.015 -0.007 0.227
H3 C2 #2 C3 5 1 1 0 109.697 -0.852 0.003 0.000 0.070
C3 C2 #2 H4 1 1 5 0 109.523 -1.026 0.015 -0.009 0.227
H4 C2 #2 C3 5 1 1 0 109.523 -1.026 0.004 -0.001 0.070
H3 C2 #2 H4 5 1 5 0 106.946 -1.890 0.003 -0.002 0.115
H4 C2 #2 H3 5 1 5 0 106.946 -1.890 0.004 -0.002 0.115
C2 C3 #3 C4 1 1 1 0 110.278 0.670 0.015 0.005 0.206
C4 C3 #3 C2 1 1 1 0 110.278 0.670 0.015 0.005 0.206
C2 C3 #3 H5 1 1 5 0 110.145 -0.404 0.015 -0.003 0.227
H5 C3 #3 C2 5 1 1 0 110.145 -0.404 0.002 0.000 0.070
C2 C3 #3 H6 1 1 5 0 109.547 -1.002 0.015 -0.009 0.227
H6 C3 #3 C2 5 1 1 0 109.547 -1.002 0.004 -0.001 0.070
C4 C3 #3 H5 1 1 5 0 110.144 -0.405 0.015 -0.003 0.227
H5 C3 #3 C4 5 1 1 0 110.144 -0.405 0.002 0.000 0.070
C4 C3 #3 H6 1 1 5 0 109.533 -1.016 0.015 -0.009 0.227
H6 C3 #3 C4 5 1 1 0 109.533 -1.016 0.004 -0.001 0.070
H5 C3 #3 H6 5 1 5 0 107.138 -1.698 0.002 -0.001 0.115
H6 C3 #3 H5 5 1 5 0 107.138 -1.698 0.004 -0.002 0.115
C3 C4 #4 C5 1 1 1 0 111.481 1.873 0.015 0.015 0.206
C5 C4 #4 C3 1 1 1 0 111.481 1.873 0.023 0.022 0.206
C3 C4 #4 H7 1 1 5 0 109.473 -1.076 0.015 -0.009 0.227
H7 C4 #4 C3 5 1 1 0 109.473 -1.076 0.004 -0.001 0.070
C3 C4 #4 H8 1 1 5 0 109.666 -0.883 0.015 -0.008 0.227
H8 C4 #4 C3 5 1 1 0 109.666 -0.883 0.003 0.000 0.070
C5 C4 #4 H7 1 1 5 0 109.504 -1.045 0.023 -0.013 0.227
H7 C4 #4 C5 5 1 1 0 109.504 -1.045 0.004 -0.001 0.070
C5 C4 #4 H8 1 1 5 0 109.695 -0.854 0.023 -0.011 0.227
H8 C4 #4 C5 5 1 1 0 109.695 -0.854 0.003 0.000 0.070
H7 C4 #4 H8 5 1 5 0 106.912 -1.924 0.004 -0.002 0.115
H8 C4 #4 H7 5 1 5 0 106.912 -1.924 0.003 -0.002 0.115
C4 C5 #5 N1 1 1 8 0 111.414 3.124 0.023 0.024 0.136
N1 C5 #5 C4 8 1 1 0 111.414 3.124 0.023 0.052 0.282
C4 C5 #5 H9 1 1 5 0 107.147 -3.402 0.023 -0.044 0.227
H9 C5 #5 C4 5 1 1 0 107.147 -3.402 0.002 -0.001 0.070
C4 C5 #5 H10 1 1 5 0 109.574 -0.975 0.023 -0.013 0.227
H10 C5 #5 C4 5 1 1 0 109.574 -0.975 0.005 -0.001 0.070
N1 C5 #5 H9 8 1 5 0 110.413 0.116 0.023 0.002 0.358
H9 C5 #5 N1 5 1 8 0 110.413 0.116 0.002 0.000 0.027
N1 C5 #5 H10 8 1 5 0 110.806 0.509 0.023 0.011 0.358
H10 C5 #5 N1 5 1 8 0 110.806 0.509 0.005 0.000 0.027
H9 C5 #5 H10 5 1 5 0 107.338 -1.498 0.002 -0.001 0.115
H10 C5 #5 H9 5 1 5 0 107.338 -1.498 0.005 -0.002 0.115
C1 N1 #6 C5 1 8 1 0 110.161 3.143 0.025 0.061 0.312
C5 N1 #6 C1 1 8 1 0 110.161 3.143 0.023 0.058 0.312
C1 N1 #6 C6 1 8 1 0 109.355 2.337 0.025 0.045 0.312
C6 N1 #6 C1 1 8 1 0 109.355 2.337 0.033 0.061 0.312
C5 N1 #6 C6 1 8 1 0 111.339 4.321 0.023 0.079 0.312
C6 N1 #6 C5 1 8 1 0 111.339 4.321 0.033 0.112 0.312
N1 C6 #7 C7 8 1 1 0 112.928 4.638 0.033 0.109 0.282
C7 C6 #7 N1 1 1 8 0 112.928 4.638 0.028 0.045 0.136
N1 C6 #7 H11 8 1 5 0 110.694 0.397 0.033 0.012 0.358
H11 C6 #7 N1 5 1 8 0 110.694 0.397 0.004 0.000 0.027
N1 C6 #7 H12 8 1 5 0 107.796 -2.501 0.033 -0.075 0.358
H12 C6 #7 N1 5 1 8 0 107.796 -2.501 0.002 0.000 0.027
C7 C6 #7 H11 1 1 5 0 110.487 -0.062 0.028 -0.001 0.227
H11 C6 #7 C7 5 1 1 0 110.487 -0.062 0.004 0.000 0.070
C7 C6 #7 H12 1 1 5 0 108.192 -2.357 0.028 -0.038 0.227
H12 C6 #7 C7 5 1 1 0 108.192 -2.357 0.002 -0.001 0.070
H11 C6 #7 H12 5 1 5 0 106.465 -2.371 0.004 -0.003 0.115
H12 C6 #7 H11 5 1 5 0 106.465 -2.371 0.002 -0.001 0.115
C6 C7 #8 N2 1 1 68 0 114.665 7.470 0.028 0.099 0.186
N2 C7 #8 C6 68 1 1 0 114.665 7.470 0.050 0.117 0.125
C6 C7 #8 H13 1 1 5 0 111.341 0.792 0.028 0.013 0.227
H13 C7 #8 C6 5 1 1 0 111.341 0.792 0.003 0.000 0.070
C6 C7 #8 H14 1 1 5 0 110.437 -0.112 0.028 -0.002 0.227
H14 C7 #8 C6 5 1 1 0 110.437 -0.112 0.003 0.000 0.070
N2 C7 #8 H13 68 1 5 0 106.264 2.447 0.050 0.066 0.216
H13 C7 #8 N2 5 1 68 0 106.264 2.447 0.003 0.001 0.041
N2 C7 #8 H14 68 1 5 0 104.768 0.951 0.050 0.026 0.216
H14 C7 #8 N2 5 1 68 0 104.768 0.951 0.003 0.000 0.041
H13 C7 #8 H14 5 1 5 0 109.011 0.175 0.003 0.000 0.115
H14 C7 #8 H13 5 1 5 0 109.011 0.175 0.003 0.000 0.115
C7 N2 #9 C8 1 68 1 0 110.649 2.411 0.050 0.065 0.217
C8 N2 #9 C7 1 68 1 0 110.649 2.411 0.041 0.054 0.217
C7 N2 #9 C12 1 68 1 0 108.045 -0.193 0.050 -0.005 0.217
C12 N2 #9 C7 1 68 1 0 108.045 -0.193 0.043 -0.005 0.217
C7 N2 #9 O1 1 68 32 0 109.153 -1.604 0.050 0.009 -0.047
O1 N2 #9 C7 32 68 1 0 109.153 -1.604 0.024 -0.048 0.503
C8 N2 #9 C12 1 68 1 0 108.759 0.521 0.041 0.012 0.217
C12 N2 #9 C8 1 68 1 0 108.759 0.521 0.043 0.012 0.217
C8 N2 #9 O1 1 68 32 0 110.421 -0.336 0.041 0.002 -0.047
O1 N2 #9 C8 32 68 1 0 110.421 -0.336 0.024 -0.010 0.503
C12 N2 #9 O1 1 68 32 0 109.775 -0.982 0.043 0.005 -0.047
O1 N2 #9 C12 32 68 1 0 109.775 -0.982 0.024 -0.029 0.503
N2 C8 #10 C9 68 1 1 0 112.490 5.295 0.041 0.069 0.125
C9 C8 #10 N2 1 1 68 0 112.490 5.295 0.017 0.042 0.186
N2 C8 #10 H15 68 1 5 0 106.664 2.847 0.041 0.064 0.216
H15 C8 #10 N2 5 1 68 0 106.664 2.847 0.003 0.001 0.041
N2 C8 #10 H16 68 1 5 0 107.042 3.225 0.041 0.072 0.216
H16 C8 #10 N2 5 1 68 0 107.042 3.225 0.000 0.000 0.041
C9 C8 #10 H15 1 1 5 0 111.265 0.716 0.017 0.007 0.227
H15 C8 #10 C9 5 1 1 0 111.265 0.716 0.003 0.000 0.070
C9 C8 #10 H16 1 1 5 0 109.496 -1.053 0.017 -0.010 0.227
H16 C8 #10 C9 5 1 1 0 109.496 -1.053 0.000 0.000 0.070
H15 C8 #10 H16 5 1 5 0 109.752 0.916 0.003 0.001 0.115
H16 C8 #10 H15 5 1 5 0 109.752 0.916 0.000 0.000 0.115
C8 C9 #11 C10 1 1 1 0 111.504 1.896 0.017 0.017 0.206
C10 C9 #11 C8 1 1 1 0 111.504 1.896 0.015 0.015 0.206
C8 C9 #11 H17 1 1 5 0 109.765 -0.784 0.017 -0.008 0.227
H17 C9 #11 C8 5 1 1 0 109.765 -0.784 0.004 -0.001 0.070
C8 C9 #11 H18 1 1 5 0 109.570 -0.979 0.017 -0.010 0.227
H18 C9 #11 C8 5 1 1 0 109.570 -0.979 0.003 0.000 0.070
C10 C9 #11 H17 1 1 5 0 109.274 -1.275 0.015 -0.011 0.227
H17 C9 #11 C10 5 1 1 0 109.274 -1.275 0.004 -0.001 0.070
C10 C9 #11 H18 1 1 5 0 109.677 -0.872 0.015 -0.007 0.227
H18 C9 #11 C10 5 1 1 0 109.677 -0.872 0.003 0.000 0.070
H17 C9 #11 H18 5 1 5 0 106.942 -1.894 0.004 -0.002 0.115
H18 C9 #11 H17 5 1 5 0 106.942 -1.894 0.003 -0.001 0.115
C9 C10 #12 C11 1 1 1 0 110.679 1.071 0.015 0.008 0.206
C11 C10 #12 C9 1 1 1 0 110.679 1.071 0.015 0.008 0.206
C9 C10 #12 H19 1 1 5 0 109.605 -0.944 0.015 -0.008 0.227
H19 C10 #12 C9 5 1 1 0 109.605 -0.944 0.004 -0.001 0.070
C9 C10 #12 H20 1 1 5 0 109.897 -0.652 0.015 -0.006 0.227
H20 C10 #12 C9 5 1 1 0 109.897 -0.652 0.003 0.000 0.070
C11 C10 #12 H19 1 1 5 0 109.635 -0.914 0.015 -0.008 0.227
H19 C10 #12 C11 5 1 1 0 109.635 -0.914 0.004 -0.001 0.070
C11 C10 #12 H20 1 1 5 0 109.899 -0.650 0.015 -0.006 0.227
H20 C10 #12 C11 5 1 1 0 109.899 -0.650 0.003 0.000 0.070
H19 C10 #12 H20 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115
H20 C10 #12 H19 5 1 5 0 107.054 -1.782 0.003 -0.001 0.115
C10 C11 #13 C12 1 1 1 0 111.067 1.459 0.015 0.011 0.206
C12 C11 #13 C10 1 1 1 0 111.067 1.459 0.015 0.011 0.206
C10 C11 #13 H21 1 1 5 0 109.401 -1.148 0.015 -0.010 0.227
H21 C11 #13 C10 5 1 1 0 109.401 -1.148 0.004 -0.001 0.070
C10 C11 #13 H22 1 1 5 0 109.690 -0.859 0.015 -0.007 0.227
H22 C11 #13 C10 5 1 1 0 109.690 -0.859 0.003 0.000 0.070
C12 C11 #13 H21 1 1 5 0 109.952 -0.597 0.015 -0.005 0.227
H21 C11 #13 C12 5 1 1 0 109.952 -0.597 0.004 0.000 0.070
C12 C11 #13 H22 1 1 5 0 109.635 -0.914 0.015 -0.008 0.227
H22 C11 #13 C12 5 1 1 0 109.635 -0.914 0.003 0.000 0.070
H21 C11 #13 H22 5 1 5 0 107.009 -1.827 0.004 -0.002 0.115
H22 C11 #13 H21 5 1 5 0 107.009 -1.827 0.003 -0.001 0.115
N2 C12 #14 C11 68 1 1 0 112.605 5.410 0.043 0.073 0.125
C11 C12 #14 N2 1 1 68 0 112.605 5.410 0.015 0.038 0.186
N2 C12 #14 H23 68 1 5 0 106.560 2.743 0.043 0.064 0.216
H23 C12 #14 N2 5 1 68 0 106.560 2.743 0.003 0.001 0.041
N2 C12 #14 H24 68 1 5 0 106.438 2.621 0.043 0.061 0.216
H24 C12 #14 N2 5 1 68 0 106.438 2.621 0.003 0.001 0.041
C11 C12 #14 H23 1 1 5 0 111.097 0.548 0.015 0.005 0.227
H23 C12 #14 C11 5 1 1 0 111.097 0.548 0.003 0.000 0.070
C11 C12 #14 H24 1 1 5 0 110.549 0.000 0.015 0.000 0.227
H24 C12 #14 C11 5 1 1 0 110.549 0.000 0.003 0.000 0.070
H23 C12 #14 H24 5 1 5 0 109.393 0.557 0.003 0.001 0.115
H24 C12 #14 H23 5 1 5 0 109.393 0.557 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3079
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 C6 #7 1 8 1 1 52.580 0.000 0.000
C1 N1 C6 C5 #5 1 8 1 1 -52.204 0.000 0.000
C5 N1 C6 C1 #1 1 8 1 1 53.169 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.394 0.523 0.103 0.681 0.332
C1 C2 #2 C3 #3 H5 1 1 1 5 0 -174.169 0.001 0.639 -0.630 0.264
C1 C2 #2 C3 #3 H6 1 1 1 5 0 68.231 -0.093 0.639 -0.630 0.264
C1 N1 #6 C5 #5 C4 1 8 1 1 0 58.929 0.244 -0.439 0.786 0.272
C1 N1 #6 C5 #5 H9 1 8 1 5 0 177.866 0.001 0.393 -0.385 0.562
C1 N1 #6 C5 #5 H10 1 8 1 5 0 -63.347 -0.019 0.393 -0.385 0.562
C1 N1 #6 C6 #7 C7 1 8 1 1 0 -167.635 0.058 -0.439 0.786 0.272
C1 N1 #6 C6 #7 H11 1 8 1 5 0 67.893 -0.036 0.393 -0.385 0.562
C1 N1 #6 C6 #7 H12 1 8 1 5 0 -48.176 0.166 0.393 -0.385 0.562
C2 C1 #1 N1 #6 C5 1 1 8 1 0 -59.233 0.249 -0.439 0.786 0.272
C2 C1 #1 N1 #6 C6 1 1 8 1 0 178.095 0.001 -0.439 0.786 0.272
C2 C3 #3 C4 #4 C5 1 1 1 1 0 52.287 0.523 0.103 0.681 0.332
C2 C3 #3 C4 #4 H7 1 1 1 5 0 -69.025 -0.101 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H8 1 1 1 5 0 173.972 0.001 0.639 -0.630 0.264
C3 C2 #2 C1 #1 N1 1 1 1 8 0 56.522 -1.157 -1.420 -0.092 1.101
C3 C2 #2 C1 #1 H1 1 1 1 5 0 177.011 0.000 0.639 -0.630 0.264
C3 C2 #2 C1 #1 H2 1 1 1 5 0 -66.534 -0.076 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N1 1 1 1 8 0 -56.152 -1.158 -1.420 -0.092 1.101
C3 C4 #4 C5 #5 H9 1 1 1 5 0 -177.020 0.000 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H10 1 1 1 5 0 66.831 -0.079 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H3 1 1 1 5 0 -174.010 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H4 1 1 1 5 0 68.900 -0.100 0.639 -0.630 0.264
C4 C5 #5 N1 #6 C6 1 1 8 1 0 -179.572 0.000 -0.439 0.786 0.272
C5 C4 #4 C3 #3 H5 1 1 1 5 0 174.063 0.001 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -68.346 -0.094 0.639 -0.630 0.264
C5 N1 #6 C1 #1 H1 1 8 1 5 0 -178.563 0.001 0.393 -0.385 0.562
C5 N1 #6 C1 #1 H2 1 8 1 5 0 63.174 -0.018 0.393 -0.385 0.562
C5 N1 #6 C6 #7 C7 1 8 1 1 0 70.399 0.424 -0.439 0.786 0.272
C5 N1 #6 C6 #7 H11 1 8 1 5 0 -54.074 0.073 0.393 -0.385 0.562
C5 N1 #6 C6 #7 H12 1 8 1 5 0 -170.143 0.028 0.393 -0.385 0.562
N1 C1 #1 C2 #2 H3 8 1 1 5 0 178.110 -0.001 -0.744 -1.235 0.337
N1 C1 #1 C2 #2 H4 8 1 1 5 0 -64.737 -1.536 -0.744 -1.235 0.337
N1 C5 #5 C4 #4 H7 8 1 1 5 0 65.142 -1.539 -0.744 -1.235 0.337
N1 C5 #5 C4 #4 H8 8 1 1 5 0 -177.820 -0.001 -0.744 -1.235 0.337
N1 C6 #7 C7 #8 N2 8 1 1 68 0 174.037 0.007 0.000 0.000 0.300
N1 C6 #7 C7 #8 H13 8 1 1 5 0 53.355 -1.379 -0.744 -1.235 0.337
N1 C6 #7 C7 #8 H14 8 1 1 5 0 -67.898 -1.558 -0.744 -1.235 0.337
C6 N1 #6 C1 #1 H1 1 8 1 5 0 58.765 0.018 0.393 -0.385 0.562
C6 N1 #6 C1 #1 H2 1 8 1 5 0 -59.498 0.011 0.393 -0.385 0.562
C6 N1 #6 C5 #5 H9 1 8 1 5 0 -60.636 0.001 0.393 -0.385 0.562
C6 N1 #6 C5 #5 H10 1 8 1 5 0 58.152 0.024 0.393 -0.385 0.562
C6 C7 #8 N2 #9 C8 1 1 68 1 0 -67.777 0.027 -0.117 0.090 0.751
C6 C7 #8 N2 #9 C12 1 1 68 1 0 173.262 0.024 -0.117 0.090 0.751
C6 C7 #8 N2 #9 O1 1 1 68 32 0 53.932 -0.180 -0.090 -0.169 0.075
C7 N2 #9 C8 #10 C9 1 68 1 1 0 -174.206 0.018 -0.117 0.090 0.751
C7 N2 #9 C8 #10 H15 1 68 1 5 0 -51.952 0.053 0.134 -0.112 0.329
C7 N2 #9 C8 #10 H16 1 68 1 5 0 65.481 0.009 0.134 -0.112 0.329
C7 N2 #9 C12 #14 C11 1 68 1 1 0 176.402 0.007 -0.117 0.090 0.751
C7 N2 #9 C12 #14 H23 1 68 1 5 0 54.358 0.039 0.134 -0.112 0.329
C7 N2 #9 C12 #14 H24 1 68 1 5 0 -62.315 0.012 0.134 -0.112 0.329
N2 C7 #8 C6 #7 H11 68 1 1 5 0 -61.378 0.000 0.000 0.000 0.136
N2 C7 #8 C6 #7 H12 68 1 1 5 0 54.807 0.002 0.000 0.000 0.136
N2 C8 #10 C9 #11 C10 68 1 1 1 0 55.985 0.003 0.000 0.000 0.300
N2 C8 #10 C9 #11 H17 68 1 1 5 0 -65.251 0.003 0.000 0.000 0.136
N2 C8 #10 C9 #11 H18 68 1 1 5 0 177.596 0.001 0.000 0.000 0.136
N2 C12 #14 C11 #13 C10 68 1 1 1 0 -56.747 0.002 0.000 0.000 0.300
N2 C12 #14 C11 #13 H21 68 1 1 5 0 64.487 0.002 0.000 0.000 0.136
N2 C12 #14 C11 #13 H22 68 1 1 5 0 -178.131 0.000 0.000 0.000 0.136
C8 N2 #9 C7 #8 H13 1 68 1 5 0 55.667 0.033 0.134 -0.112 0.329
C8 N2 #9 C7 #8 H14 1 68 1 5 0 170.997 0.016 0.134 -0.112 0.329
C8 N2 #9 C12 #14 C11 1 68 1 1 0 56.247 -0.022 -0.117 0.090 0.751
C8 N2 #9 C12 #14 H23 1 68 1 5 0 -65.797 0.009 0.134 -0.112 0.329
C8 N2 #9 C12 #14 H24 1 68 1 5 0 177.530 0.001 0.134 -0.112 0.329
C8 C9 #11 C10 #12 C11 1 1 1 1 0 -54.178 0.537 0.103 0.681 0.332
C8 C9 #11 C10 #12 H19 1 1 1 5 0 66.866 -0.079 0.639 -0.630 0.264
C8 C9 #11 C10 #12 H20 1 1 1 5 0 -175.747 0.001 0.639 -0.630 0.264
C9 C8 #10 N2 #9 C12 1 1 68 1 0 -55.678 -0.021 -0.117 0.090 0.751
C9 C8 #10 N2 #9 O1 1 1 68 32 0 64.834 -0.201 -0.090 -0.169 0.075
C9 C10 #12 C11 #13 C12 1 1 1 1 0 54.418 0.539 0.103 0.681 0.332
C9 C10 #12 C11 #13 H21 1 1 1 5 0 -67.138 -0.082 0.639 -0.630 0.264
C9 C10 #12 C11 #13 H22 1 1 1 5 0 175.770 0.001 0.639 -0.630 0.264
C10 C9 #11 C8 #10 H15 1 1 1 5 0 -63.629 -0.042 0.639 -0.630 0.264
C10 C9 #11 C8 #10 H16 1 1 1 5 0 174.871 0.001 0.639 -0.630 0.264
C10 C11 #13 C12 #14 H23 1 1 1 5 0 62.695 -0.030 0.639 -0.630 0.264
C10 C11 #13 C12 #14 H24 1 1 1 5 0 -175.657 0.001 0.639 -0.630 0.264
C11 C10 #12 C9 #11 H17 1 1 1 5 0 67.343 -0.084 0.639 -0.630 0.264
C11 C10 #12 C9 #11 H18 1 1 1 5 0 -175.728 0.001 0.639 -0.630 0.264
C11 C12 #14 N2 #9 O1 1 1 68 32 0 -64.662 -0.201 -0.090 -0.169 0.075
C12 N2 #9 C7 #8 H13 1 68 1 5 0 -63.294 0.010 0.134 -0.112 0.329
C12 N2 #9 C7 #8 H14 1 68 1 5 0 52.035 0.053 0.134 -0.112 0.329
C12 N2 #9 C8 #10 H15 1 68 1 5 0 66.576 0.009 0.134 -0.112 0.329
C12 N2 #9 C8 #10 H16 1 68 1 5 0 -175.990 0.003 0.134 -0.112 0.329
C12 C11 #13 C10 #12 H19 1 1 1 5 0 -66.609 -0.077 0.639 -0.630 0.264
C12 C11 #13 C10 #12 H20 1 1 1 5 0 175.986 0.001 0.639 -0.630 0.264
O1 N2 #9 C7 #8 H13 32 68 1 5 0 177.376 0.001 0.072 0.218 0.093
O1 N2 #9 C7 #8 H14 32 68 1 5 0 -67.295 0.239 0.072 0.218 0.093
O1 N2 #9 C8 #10 H15 32 68 1 5 0 -172.912 0.007 0.072 0.218 0.093
O1 N2 #9 C8 #10 H16 32 68 1 5 0 -55.478 0.206 0.072 0.218 0.093
O1 N2 #9 C12 #14 H23 32 68 1 5 0 173.293 0.006 0.072 0.218 0.093
O1 N2 #9 C12 #14 H24 32 68 1 5 0 56.620 0.209 0.072 0.218 0.093
H1 C1 #1 C2 #2 H3 5 1 1 5 0 -61.401 -0.858 0.284 -1.386 0.314
H1 C1 #1 C2 #2 H4 5 1 1 5 0 55.751 -0.721 0.284 -1.386 0.314
H2 C1 #1 C2 #2 H3 5 1 1 5 0 55.054 -0.703 0.284 -1.386 0.314
H2 C1 #1 C2 #2 H4 5 1 1 5 0 172.207 -0.011 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H5 5 1 1 5 0 64.215 -0.916 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -53.385 -0.657 0.284 -1.386 0.314
H4 C2 #2 C3 #3 H5 5 1 1 5 0 -52.875 -0.643 0.284 -1.386 0.314
H4 C2 #2 C3 #3 H6 5 1 1 5 0 -170.476 -0.017 0.284 -1.386 0.314
H5 C3 #3 C4 #4 H7 5 1 1 5 0 52.750 -0.639 0.284 -1.386 0.314
H5 C3 #3 C4 #4 H8 5 1 1 5 0 -64.253 -0.917 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H7 5 1 1 5 0 170.341 -0.017 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H8 5 1 1 5 0 53.339 -0.656 0.284 -1.386 0.314
H7 C4 #4 C5 #5 H9 5 1 1 5 0 -55.726 -0.721 0.284 -1.386 0.314
H7 C4 #4 C5 #5 H10 5 1 1 5 0 -171.874 -0.012 0.284 -1.386 0.314
H8 C4 #4 C5 #5 H9 5 1 1 5 0 61.312 -0.856 0.284 -1.386 0.314
H8 C4 #4 C5 #5 H10 5 1 1 5 0 -54.837 -0.697 0.284 -1.386 0.314
H11 C6 #7 C7 #8 H13 5 1 1 5 0 177.940 -0.001 0.284 -1.386 0.314
H11 C6 #7 C7 #8 H14 5 1 1 5 0 56.687 -0.746 0.284 -1.386 0.314
H12 C6 #7 C7 #8 H13 5 1 1 5 0 -65.875 -0.947 0.284 -1.386 0.314
H12 C6 #7 C7 #8 H14 5 1 1 5 0 172.872 -0.009 0.284 -1.386 0.314
H15 C8 #10 C9 #11 H17 5 1 1 5 0 175.135 -0.004 0.284 -1.386 0.314
H15 C8 #10 C9 #11 H18 5 1 1 5 0 57.982 -0.778 0.284 -1.386 0.314
H16 C8 #10 C9 #11 H17 5 1 1 5 0 53.635 -0.664 0.284 -1.386 0.314
H16 C8 #10 C9 #11 H18 5 1 1 5 0 -63.518 -0.902 0.284 -1.386 0.314
H17 C9 #11 C10 #12 H19 5 1 1 5 0 -171.613 -0.013 0.284 -1.386 0.314
H17 C9 #11 C10 #12 H20 5 1 1 5 0 -54.225 -0.680 0.284 -1.386 0.314
H18 C9 #11 C10 #12 H19 5 1 1 5 0 -54.683 -0.693 0.284 -1.386 0.314
H18 C9 #11 C10 #12 H20 5 1 1 5 0 62.704 -0.886 0.284 -1.386 0.314
H19 C10 #12 C11 #13 H21 5 1 1 5 0 171.834 -0.012 0.284 -1.386 0.314
H19 C10 #12 C11 #13 H22 5 1 1 5 0 54.743 -0.694 0.284 -1.386 0.314
H20 C10 #12 C11 #13 H21 5 1 1 5 0 54.429 -0.686 0.284 -1.386 0.314
H20 C10 #12 C11 #13 H22 5 1 1 5 0 -62.662 -0.885 0.284 -1.386 0.314
H21 C11 #13 C12 #14 H23 5 1 1 5 0 -176.071 -0.003 0.284 -1.386 0.314
H21 C11 #13 C12 #14 H24 5 1 1 5 0 -54.423 -0.686 0.284 -1.386 0.314
H22 C11 #13 C12 #14 H23 5 1 1 5 0 -58.689 -0.796 0.284 -1.386 0.314
H22 C11 #13 C12 #14 H24 5 1 1 5 0 62.959 -0.891 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -25.5390
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.688 27.639 67.065 -39.426 9.743 -3.694
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.894 1.370 2.366 -0.996 0.000 3.938 0.068
C5 #5 C2 #2 2.898 1.344 2.330 -0.986 0.000 3.938 0.068
N1 #6 C3 #3 2.937 1.357 2.362 -1.005 0.000 3.984 0.070
C6 #7 C2 #2 3.789 -0.064 0.110 -0.174 0.000 3.938 0.068
C6 #7 C3 #3 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068
C6 #7 C4 #4 3.808 -0.065 0.104 -0.169 0.000 3.938 0.068
C7 #8 C1 #1 3.795 -0.064 0.108 -0.173 4.477 3.938 0.068
C7 #8 C4 #4 4.448 -0.047 0.014 -0.061 0.000 3.938 0.068
C7 #8 C5 #5 3.073 0.602 1.278 -0.677 5.512 3.938 0.068
N2 #9 N1 #6 3.893 -0.071 0.077 -0.148 0.921 3.917 0.071
C8 #10 N1 #6 4.421 -0.053 0.018 -0.071 -15.402 3.984 0.070
C8 #10 C6 #7 3.129 0.451 1.053 -0.602 5.414 3.938 0.068
C9 #11 C7 #8 3.876 -0.067 0.083 -0.150 0.000 3.938 0.068
C10 #12 C7 #8 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068
C10 #12 N2 #9 2.976 0.758 1.515 -0.757 0.000 3.867 0.069
C11 #13 C7 #8 3.851 -0.067 0.090 -0.157 0.000 3.938 0.068
C11 #13 C8 #10 2.922 1.210 2.144 -0.934 0.000 3.938 0.068
C12 #14 C6 #7 3.877 -0.067 0.083 -0.150 4.383 3.938 0.068
C12 #14 C9 #11 2.915 1.250 2.200 -0.950 0.000 3.938 0.068
O1 #15 N1 #6 4.307 -0.051 0.016 -0.067 46.305 3.850 0.070
O1 #15 C6 #7 2.892 0.867 1.671 -0.803 -17.144 3.795 0.069
O1 #15 C9 #11 2.961 0.616 1.307 -0.691 0.000 3.795 0.069
O1 #15 C10 #12 3.543 -0.052 0.164 -0.216 0.000 3.795 0.069
O1 #15 C11 #13 2.950 0.651 1.358 -0.707 0.000 3.795 0.069
H1 #16 C3 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H1 #16 C4 #4 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H1 #16 C5 #5 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028
H1 #16 C6 #7 2.644 0.568 0.980 -0.412 0.000 3.599 0.028
H2 #17 C3 #3 2.814 0.242 0.519 -0.277 0.000 3.599 0.028
H2 #17 C4 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H2 #17 C5 #5 2.705 0.424 0.780 -0.356 0.000 3.599 0.028
H2 #17 C6 #7 2.667 0.511 0.902 -0.391 0.000 3.599 0.028
H3 #18 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H3 #18 C5 #5 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H3 #18 N1 #6 3.425 -0.021 0.065 -0.086 0.000 3.667 0.028
H3 #18 H1 #16 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H3 #18 H2 #17 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H4 #19 C4 #4 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H4 #19 C5 #5 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H4 #19 N1 #6 2.772 0.389 0.728 -0.339 0.000 3.667 0.028
H4 #19 H1 #16 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
H4 #19 H2 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H5 #20 C1 #1 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H5 #20 C5 #5 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H5 #20 N1 #6 3.909 -0.024 0.012 -0.036 0.000 3.667 0.028
H5 #20 H3 #18 2.520 0.036 0.161 -0.126 0.000 2.970 0.022
H5 #20 H4 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H6 #21 C1 #1 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H6 #21 C5 #5 2.831 0.221 0.487 -0.266 0.000 3.599 0.028
H6 #21 N1 #6 3.389 -0.018 0.075 -0.093 0.000 3.667 0.028
H6 #21 H2 #17 2.678 -0.006 0.079 -0.085 0.000 2.970 0.022
H6 #21 H3 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H6 #21 H4 #19 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022
H7 #22 C1 #1 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028
H7 #22 C2 #2 2.809 0.248 0.528 -0.280 0.000 3.599 0.028
H7 #22 N1 #6 2.773 0.387 0.725 -0.339 0.000 3.667 0.028
H7 #22 H4 #19 2.676 -0.006 0.079 -0.085 0.000 2.970 0.022
H7 #22 H5 #20 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H7 #22 H6 #21 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H8 #23 C1 #1 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028
H8 #23 C2 #2 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H8 #23 N1 #6 3.424 -0.021 0.066 -0.087 0.000 3.667 0.028
H8 #23 H5 #20 2.520 0.036 0.161 -0.126 0.000 2.970 0.022
H8 #23 H6 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H9 #24 C1 #1 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H9 #24 C2 #2 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H9 #24 C3 #3 3.446 -0.026 0.049 -0.074 0.000 3.599 0.028
H9 #24 C6 #7 2.705 0.426 0.782 -0.357 0.000 3.599 0.028
H9 #24 C7 #8 2.739 0.359 0.689 -0.329 0.000 3.599 0.028
H9 #24 H7 #22 2.423 0.089 0.251 -0.162 0.000 2.970 0.022
H9 #24 H8 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H10 #25 C1 #1 2.707 0.421 0.776 -0.355 0.000 3.599 0.028
H10 #25 C2 #2 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028
H10 #25 C3 #3 2.821 0.233 0.506 -0.273 0.000 3.599 0.028
H10 #25 C6 #7 2.692 0.452 0.820 -0.368 0.000 3.599 0.028
H10 #25 C7 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H10 #25 H2 #17 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H10 #25 H6 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022
H10 #25 H7 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #25 H8 #23 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H11 #26 C1 #1 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H11 #26 C5 #5 2.662 0.523 0.918 -0.395 0.000 3.599 0.028
H11 #26 N2 #9 2.857 0.120 0.348 -0.228 0.000 3.489 0.031
H11 #26 C8 #10 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028
H11 #26 O1 #15 2.622 0.318 0.667 -0.350 0.000 3.368 0.034
H11 #26 H1 #16 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H11 #26 H2 #17 2.528 0.032 0.156 -0.123 0.000 2.970 0.022
H11 #26 H9 #24 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022
H11 #26 H10 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H12 #27 C1 #1 2.533 0.936 1.479 -0.543 0.000 3.599 0.028
H12 #27 C5 #5 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H12 #27 N2 #9 2.771 0.209 0.487 -0.278 0.000 3.489 0.031
H12 #27 C8 #10 2.746 0.347 0.671 -0.324 0.000 3.599 0.028
H12 #27 O1 #15 3.153 -0.027 0.079 -0.106 0.000 3.368 0.034
H12 #27 H1 #16 2.284 0.238 0.475 -0.237 0.000 2.970 0.022
H12 #27 H2 #17 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022
H13 #28 C5 #5 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H13 #28 N1 #6 2.750 0.432 0.789 -0.357 0.000 3.667 0.028
H13 #28 C8 #10 2.659 0.531 0.929 -0.398 0.000 3.599 0.028
H13 #28 C12 #14 2.675 0.491 0.874 -0.383 0.000 3.599 0.028
H13 #28 O1 #15 3.276 -0.034 0.049 -0.083 0.000 3.368 0.034
H13 #28 H9 #24 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022
H13 #28 H11 #26 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H13 #28 H12 #27 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H14 #29 C5 #5 2.839 0.210 0.472 -0.261 0.000 3.599 0.028
H14 #29 N1 #6 2.846 0.267 0.554 -0.286 0.000 3.667 0.028
H14 #29 C8 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H14 #29 C12 #14 2.555 0.851 1.365 -0.514 0.000 3.599 0.028
H14 #29 O1 #15 2.615 0.330 0.685 -0.355 0.000 3.368 0.034
H14 #29 H9 #24 2.197 0.400 0.703 -0.303 0.000 2.970 0.022
H14 #29 H10 #25 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H14 #29 H11 #26 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H14 #29 H12 #27 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H15 #30 C6 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H15 #30 C7 #8 2.633 0.599 1.023 -0.424 0.000 3.599 0.028
H15 #30 C10 #12 2.814 0.242 0.519 -0.277 0.000 3.599 0.028
H15 #30 C11 #13 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H15 #30 C12 #14 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H15 #30 O1 #15 3.283 -0.034 0.048 -0.081 0.000 3.368 0.034
H15 #30 H12 #27 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022
H15 #30 H13 #28 2.313 0.197 0.415 -0.218 0.000 2.970 0.022
H16 #31 C6 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H16 #31 C7 #8 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H16 #31 C10 #12 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H16 #31 C11 #13 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028
H16 #31 C12 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028
H16 #31 O1 #15 2.569 0.426 0.825 -0.398 0.000 3.368 0.034
H16 #31 H11 #26 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022
H16 #31 H12 #27 2.111 0.644 1.036 -0.392 0.000 2.970 0.022
H16 #31 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H17 #32 N2 #9 2.822 0.152 0.400 -0.247 0.000 3.489 0.031
H17 #32 C11 #13 2.799 0.262 0.549 -0.286 0.000 3.599 0.028
H17 #32 C12 #14 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028
H17 #32 O1 #15 2.708 0.187 0.471 -0.284 0.000 3.368 0.034
H17 #32 H15 #30 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H17 #32 H16 #31 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H18 #33 N2 #9 3.472 -0.031 0.033 -0.064 0.000 3.489 0.031
H18 #33 C11 #13 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H18 #33 H15 #30 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H18 #33 H16 #31 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H19 #34 N2 #9 3.405 -0.031 0.042 -0.073 0.000 3.489 0.031
H19 #34 C8 #10 2.816 0.239 0.514 -0.275 0.000 3.599 0.028
H19 #34 C12 #14 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H19 #34 H15 #30 2.669 -0.005 0.082 -0.086 0.000 2.970 0.022
H19 #34 H17 #32 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H19 #34 H18 #33 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H20 #35 C8 #10 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H20 #35 C12 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H20 #35 H17 #32 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H20 #35 H18 #33 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H21 #36 N2 #9 2.820 0.154 0.403 -0.249 0.000 3.489 0.031
H21 #36 C8 #10 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028
H21 #36 C9 #11 2.799 0.262 0.549 -0.286 0.000 3.599 0.028
H21 #36 O1 #15 2.692 0.208 0.503 -0.295 0.000 3.368 0.034
H21 #36 H17 #32 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022
H21 #36 H19 #34 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022
H21 #36 H20 #35 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H22 #37 N2 #9 3.474 -0.031 0.033 -0.064 0.000 3.489 0.031
H22 #37 C9 #11 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H22 #37 H19 #34 2.452 0.070 0.220 -0.150 0.000 2.970 0.022
H22 #37 H20 #35 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H23 #38 C7 #8 2.601 0.693 1.152 -0.459 0.000 3.599 0.028
H23 #38 C8 #10 2.708 0.419 0.773 -0.354 0.000 3.599 0.028
H23 #38 C9 #11 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028
H23 #38 C10 #12 2.794 0.269 0.559 -0.290 0.000 3.599 0.028
H23 #38 O1 #15 3.278 -0.034 0.049 -0.082 0.000 3.368 0.034
H23 #38 H13 #28 2.337 0.169 0.373 -0.204 0.000 2.970 0.022
H23 #38 H14 #29 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
H23 #38 H15 #30 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H23 #38 H19 #34 2.644 -0.001 0.092 -0.092 0.000 2.970 0.022
H23 #38 H21 #36 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H23 #38 H22 #37 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H24 #39 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028
H24 #39 C8 #10 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028
H24 #39 C10 #12 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H24 #39 O1 #15 2.559 0.450 0.858 -0.408 0.000 3.368 0.034
H24 #39 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H24 #39 H14 #29 2.281 0.243 0.481 -0.239 0.000 2.970 0.022
H24 #39 H21 #36 2.468 0.061 0.204 -0.144 0.000 2.970 0.022
H24 #39 H22 #37 2.517 0.037 0.164 -0.127 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CULVEK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 CL1 #2 12 O1 #3 6 O2 #4 32
O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1
C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5
H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5
H16 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 CL1 #2 CL O1 #3 OPO2 O2 #4 OP
O3 #5 OPO2 C1 #6 CR C2 #7 CR C3 #8 CR
C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC
H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC
H16 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.558 CL1 #2 -0.316 O1 #3 -0.551 O2 #4 -0.700
O3 #5 -0.551 C1 #6 0.280 C2 #7 0.000 C3 #8 0.280
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000
H16 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000
H16 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -28.97125
Bond Stretching 3.42414
Angle Bending 10.40377
Out-of-Plane Bending 0.00000
Stretch-Bend -0.61844
Bond Torsion
Rotatable Bonds -0.26194
Ring Bonds 5.04387
Total Torsion 4.78194
Nonbonded
vdW Repulsion 48.92278
vdW Attraction -32.10824
Net vdW 16.81454
Electrostatic -63.77719
RMS gradient = 1.77E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 CL1 #2 25 12 0 2.001 2.023 -0.022 0.108 3.063
P1 #1 O1 #3 25 6 0 1.610 1.630 -0.020 0.155 5.243
P1 #1 O2 #4 25 32 0 1.496 1.510 -0.014 0.116 8.296
P1 #1 O3 #5 25 6 0 1.609 1.630 -0.021 0.170 5.243
O1 #3 C1 #6 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #5 C3 #8 6 1 0 1.423 1.418 0.005 0.008 5.047
C1 #6 C2 #7 1 1 0 1.547 1.508 0.039 0.432 4.258
C1 #6 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C1 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #7 C3 #8 1 1 0 1.560 1.508 0.052 0.746 4.258
C2 #7 C4 #9 1 1 0 1.538 1.508 0.030 0.267 4.258
C2 #7 C5 #10 1 1 0 1.540 1.508 0.032 0.293 4.258
C3 #8 C6 #11 1 1 0 1.555 1.508 0.047 0.616 4.258
C3 #8 H3 #16 1 5 0 1.098 1.093 0.005 0.009 4.766
C4 #9 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H5 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C4 #9 H6 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #10 H7 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #10 H8 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H9 #22 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #11 C7 #12 1 1 0 1.539 1.508 0.031 0.276 4.258
C6 #11 C8 #13 1 1 0 1.534 1.508 0.026 0.189 4.258
C6 #11 H10 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #12 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #12 H13 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #13 H14 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766
C8 #13 H15 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #13 H16 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 3.4241
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 P1 #1 O1 12 25 6 0 105.632 98.818 6.814 1.443 1.489
CL1 P1 #1 O2 12 25 32 0 112.338 106.320 6.018 0.992 1.305
CL1 P1 #1 O3 12 25 6 0 105.550 98.818 6.732 1.410 1.489
O1 P1 #1 O2 6 25 32 0 114.601 109.688 4.913 0.767 1.501
O1 P1 #1 O3 6 25 6 0 103.160 99.311 3.849 0.559 1.769
O2 P1 #1 O3 32 25 6 0 114.577 109.688 4.889 0.760 1.501
P1 O1 #3 C1 25 6 1 0 118.359 115.581 2.778 0.182 1.095
P1 O3 #5 C3 25 6 1 0 119.611 115.581 4.030 0.379 1.095
O1 C1 #6 C2 6 1 1 0 111.806 108.133 3.673 0.286 0.992
O1 C1 #6 H1 6 1 5 0 109.171 108.577 0.594 0.006 0.781
O1 C1 #6 H2 6 1 5 0 107.307 108.577 -1.270 0.028 0.781
C2 C1 #6 H1 1 1 5 0 111.288 110.549 0.739 0.008 0.636
C2 C1 #6 H2 1 1 5 0 110.597 110.549 0.048 0.000 0.636
H1 C1 #6 H2 5 1 5 0 106.451 108.836 -2.385 0.065 0.516
C1 C2 #7 C3 1 1 1 0 107.421 109.608 -2.187 0.091 0.851
C1 C2 #7 C4 1 1 1 0 108.396 109.608 -1.212 0.028 0.851
C1 C2 #7 C5 1 1 1 0 107.761 109.608 -1.847 0.064 0.851
C3 C2 #7 C4 1 1 1 0 113.074 109.608 3.466 0.219 0.851
C3 C2 #7 C5 1 1 1 0 111.226 109.608 1.618 0.048 0.851
C4 C2 #7 C5 1 1 1 0 108.786 109.608 -0.822 0.013 0.851
O3 C3 #8 C2 6 1 1 0 110.582 108.133 2.449 0.128 0.992
O3 C3 #8 C6 6 1 1 0 108.162 108.133 0.029 0.000 0.992
O3 C3 #8 H3 6 1 5 0 107.225 108.577 -1.352 0.032 0.781
C2 C3 #8 C6 1 1 1 0 117.519 109.608 7.911 1.103 0.851
C2 C3 #8 H3 1 1 5 0 106.329 110.549 -4.220 0.256 0.636
C6 C3 #8 H3 1 1 5 0 106.496 110.549 -4.053 0.235 0.636
C2 C4 #9 H4 1 1 5 0 112.118 110.549 1.569 0.034 0.636
C2 C4 #9 H5 1 1 5 0 110.901 110.549 0.352 0.002 0.636
C2 C4 #9 H6 1 1 5 0 111.425 110.549 0.876 0.011 0.636
H4 C4 #9 H5 5 1 5 0 107.395 108.836 -1.441 0.024 0.516
H4 C4 #9 H6 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
H5 C4 #9 H6 5 1 5 0 106.341 108.836 -2.495 0.072 0.516
C2 C5 #10 H7 1 1 5 0 110.989 110.549 0.440 0.003 0.636
C2 C5 #10 H8 1 1 5 0 111.979 110.549 1.430 0.028 0.636
C2 C5 #10 H9 1 1 5 0 111.176 110.549 0.627 0.005 0.636
H7 C5 #10 H8 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H7 C5 #10 H9 5 1 5 0 107.576 108.836 -1.260 0.018 0.516
H8 C5 #10 H9 5 1 5 0 107.957 108.836 -0.879 0.009 0.516
C3 C6 #11 C7 1 1 1 0 109.239 109.608 -0.369 0.003 0.851
C3 C6 #11 C8 1 1 1 0 114.735 109.608 5.127 0.473 0.851
C3 C6 #11 H10 1 1 5 0 109.868 110.549 -0.681 0.006 0.636
C7 C6 #11 C8 1 1 1 0 107.571 109.608 -2.037 0.079 0.851
C7 C6 #11 H10 1 1 5 0 106.540 110.549 -4.009 0.230 0.636
C8 C6 #11 H10 1 1 5 0 108.553 110.549 -1.996 0.056 0.636
C6 C7 #12 H11 1 1 5 0 110.813 110.549 0.264 0.001 0.636
C6 C7 #12 H12 1 1 5 0 111.455 110.549 0.906 0.011 0.636
C6 C7 #12 H13 1 1 5 0 110.856 110.549 0.307 0.001 0.636
H11 C7 #12 H12 5 1 5 0 108.097 108.836 -0.739 0.006 0.516
H11 C7 #12 H13 5 1 5 0 107.422 108.836 -1.414 0.023 0.516
H12 C7 #12 H13 5 1 5 0 108.046 108.836 -0.790 0.007 0.516
C6 C8 #13 H14 1 1 5 0 112.482 110.549 1.933 0.051 0.636
C6 C8 #13 H15 1 1 5 0 111.792 110.549 1.243 0.021 0.636
C6 C8 #13 H16 1 1 5 0 110.262 110.549 -0.287 0.001 0.636
H14 C8 #13 H15 5 1 5 0 107.986 108.836 -0.850 0.008 0.516
H14 C8 #13 H16 5 1 5 0 106.804 108.836 -2.032 0.047 0.516
H15 C8 #13 H16 5 1 5 0 107.249 108.836 -1.587 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 10.4038
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 P1 #1 O1 12 25 6 0 105.632 6.814 -0.022 -0.093 0.250
O1 P1 #1 CL1 6 25 12 0 105.632 6.814 -0.020 -0.085 0.250
CL1 P1 #1 O2 12 25 32 0 112.338 6.018 -0.022 -0.082 0.250
O2 P1 #1 CL1 32 25 12 0 112.338 6.018 -0.014 -0.052 0.250
CL1 P1 #1 O3 12 25 6 0 105.550 6.732 -0.022 -0.092 0.250
O3 P1 #1 CL1 6 25 12 0 105.550 6.732 -0.021 -0.088 0.250
O1 P1 #1 O2 6 25 32 0 114.601 4.913 -0.020 -0.073 0.300
O2 P1 #1 O1 32 25 6 0 114.601 4.913 -0.014 -0.051 0.300
O1 P1 #1 O3 6 25 6 0 103.160 3.849 -0.020 -0.058 0.300
O3 P1 #1 O1 6 25 6 0 103.160 3.849 -0.021 -0.060 0.300
O2 P1 #1 O3 32 25 6 0 114.577 4.889 -0.014 -0.051 0.300
O3 P1 #1 O2 6 25 32 0 114.577 4.889 -0.021 -0.077 0.300
P1 O1 #3 C1 25 6 1 0 118.359 2.778 -0.020 -0.069 0.500
C1 O1 #3 P1 1 6 25 0 118.359 2.778 -0.004 -0.008 0.300
P1 O3 #5 C3 25 6 1 0 119.611 4.030 -0.021 -0.105 0.500
C3 O3 #5 P1 1 6 25 0 119.611 4.030 0.005 0.015 0.300
O1 C1 #6 C2 6 1 1 0 111.806 3.673 -0.004 -0.015 0.417
C2 C1 #6 O1 1 1 6 0 111.806 3.673 0.039 0.062 0.173
O1 C1 #6 H1 6 1 5 0 109.171 0.594 -0.004 -0.003 0.436
H1 C1 #6 O1 5 1 6 0 109.171 0.594 0.003 0.000 0.013
O1 C1 #6 H2 6 1 5 0 107.307 -1.270 -0.004 0.006 0.436
H2 C1 #6 O1 5 1 6 0 107.307 -1.270 0.003 0.000 0.013
C2 C1 #6 H1 1 1 5 0 111.288 0.739 0.039 0.016 0.227
H1 C1 #6 C2 5 1 1 0 111.288 0.739 0.003 0.000 0.070
C2 C1 #6 H2 1 1 5 0 110.597 0.048 0.039 0.001 0.227
H2 C1 #6 C2 5 1 1 0 110.597 0.048 0.003 0.000 0.070
H1 C1 #6 H2 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115
H2 C1 #6 H1 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115
C1 C2 #7 C3 1 1 1 0 107.421 -2.187 0.039 -0.044 0.206
C3 C2 #7 C1 1 1 1 0 107.421 -2.187 0.052 -0.059 0.206
C1 C2 #7 C4 1 1 1 0 108.396 -1.212 0.039 -0.024 0.206
C4 C2 #7 C1 1 1 1 0 108.396 -1.212 0.030 -0.019 0.206
C1 C2 #7 C5 1 1 1 0 107.761 -1.847 0.039 -0.037 0.206
C5 C2 #7 C1 1 1 1 0 107.761 -1.847 0.032 -0.031 0.206
C3 C2 #7 C4 1 1 1 0 113.074 3.466 0.052 0.093 0.206
C4 C2 #7 C3 1 1 1 0 113.074 3.466 0.030 0.055 0.206
C3 C2 #7 C5 1 1 1 0 111.226 1.618 0.052 0.043 0.206
C5 C2 #7 C3 1 1 1 0 111.226 1.618 0.032 0.027 0.206
C4 C2 #7 C5 1 1 1 0 108.786 -0.822 0.030 -0.013 0.206
C5 C2 #7 C4 1 1 1 0 108.786 -0.822 0.032 -0.014 0.206
O3 C3 #8 C2 6 1 1 0 110.582 2.449 0.005 0.012 0.417
C2 C3 #8 O3 1 1 6 0 110.582 2.449 0.052 0.055 0.173
O3 C3 #8 C6 6 1 1 0 108.162 0.029 0.005 0.000 0.417
C6 C3 #8 O3 1 1 6 0 108.162 0.029 0.047 0.001 0.173
O3 C3 #8 H3 6 1 5 0 107.225 -1.352 0.005 -0.007 0.436
H3 C3 #8 O3 5 1 6 0 107.225 -1.352 0.005 0.000 0.013
C2 C3 #8 C6 1 1 1 0 117.519 7.911 0.052 0.213 0.206
C6 C3 #8 C2 1 1 1 0 117.519 7.911 0.047 0.192 0.206
C2 C3 #8 H3 1 1 5 0 106.329 -4.220 0.052 -0.125 0.227
H3 C3 #8 C2 5 1 1 0 106.329 -4.220 0.005 -0.004 0.070
C6 C3 #8 H3 1 1 5 0 106.496 -4.053 0.047 -0.109 0.227
H3 C3 #8 C6 5 1 1 0 106.496 -4.053 0.005 -0.004 0.070
C2 C4 #9 H4 1 1 5 0 112.118 1.569 0.030 0.027 0.227
H4 C4 #9 C2 5 1 1 0 112.118 1.569 0.002 0.000 0.070
C2 C4 #9 H5 1 1 5 0 110.901 0.352 0.030 0.006 0.227
H5 C4 #9 C2 5 1 1 0 110.901 0.352 0.004 0.000 0.070
C2 C4 #9 H6 1 1 5 0 111.425 0.876 0.030 0.015 0.227
H6 C4 #9 C2 5 1 1 0 111.425 0.876 0.001 0.000 0.070
H4 C4 #9 H5 5 1 5 0 107.395 -1.441 0.002 -0.001 0.115
H5 C4 #9 H4 5 1 5 0 107.395 -1.441 0.004 -0.001 0.115
H4 C4 #9 H6 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H6 C4 #9 H4 5 1 5 0 108.402 -0.434 0.001 0.000 0.115
H5 C4 #9 H6 5 1 5 0 106.341 -2.495 0.004 -0.003 0.115
H6 C4 #9 H5 5 1 5 0 106.341 -2.495 0.001 -0.001 0.115
C2 C5 #10 H7 1 1 5 0 110.989 0.440 0.032 0.008 0.227
H7 C5 #10 C2 5 1 1 0 110.989 0.440 0.003 0.000 0.070
C2 C5 #10 H8 1 1 5 0 111.979 1.430 0.032 0.026 0.227
H8 C5 #10 C2 5 1 1 0 111.979 1.430 0.001 0.000 0.070
C2 C5 #10 H9 1 1 5 0 111.176 0.627 0.032 0.011 0.227
H9 C5 #10 C2 5 1 1 0 111.176 0.627 0.003 0.000 0.070
H7 C5 #10 H8 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115
H8 C5 #10 H7 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115
H7 C5 #10 H9 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115
H9 C5 #10 H7 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115
H8 C5 #10 H9 5 1 5 0 107.957 -0.879 0.001 0.000 0.115
H9 C5 #10 H8 5 1 5 0 107.957 -0.879 0.003 -0.001 0.115
C3 C6 #11 C7 1 1 1 0 109.239 -0.369 0.047 -0.009 0.206
C7 C6 #11 C3 1 1 1 0 109.239 -0.369 0.031 -0.006 0.206
C3 C6 #11 C8 1 1 1 0 114.735 5.127 0.047 0.125 0.206
C8 C6 #11 C3 1 1 1 0 114.735 5.127 0.026 0.068 0.206
C3 C6 #11 H10 1 1 5 0 109.868 -0.681 0.047 -0.018 0.227
H10 C6 #11 C3 5 1 1 0 109.868 -0.681 0.001 0.000 0.070
C7 C6 #11 C8 1 1 1 0 107.571 -2.037 0.031 -0.033 0.206
C8 C6 #11 C7 1 1 1 0 107.571 -2.037 0.026 -0.027 0.206
C7 C6 #11 H10 1 1 5 0 106.540 -4.009 0.031 -0.071 0.227
H10 C6 #11 C7 5 1 1 0 106.540 -4.009 0.001 -0.001 0.070
C8 C6 #11 H10 1 1 5 0 108.553 -1.996 0.026 -0.029 0.227
H10 C6 #11 C8 5 1 1 0 108.553 -1.996 0.001 -0.001 0.070
C6 C7 #12 H11 1 1 5 0 110.813 0.264 0.031 0.005 0.227
H11 C7 #12 C6 5 1 1 0 110.813 0.264 0.002 0.000 0.070
C6 C7 #12 H12 1 1 5 0 111.455 0.906 0.031 0.016 0.227
H12 C7 #12 C6 5 1 1 0 111.455 0.906 0.002 0.000 0.070
C6 C7 #12 H13 1 1 5 0 110.856 0.307 0.031 0.005 0.227
H13 C7 #12 C6 5 1 1 0 110.856 0.307 0.002 0.000 0.070
H11 C7 #12 H12 5 1 5 0 108.097 -0.739 0.002 0.000 0.115
H12 C7 #12 H11 5 1 5 0 108.097 -0.739 0.002 -0.001 0.115
H11 C7 #12 H13 5 1 5 0 107.422 -1.414 0.002 -0.001 0.115
H13 C7 #12 H11 5 1 5 0 107.422 -1.414 0.002 -0.001 0.115
H12 C7 #12 H13 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115
H13 C7 #12 H12 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115
C6 C8 #13 H14 1 1 5 0 112.482 1.933 0.026 0.028 0.227
H14 C8 #13 C6 5 1 1 0 112.482 1.933 -0.003 -0.001 0.070
C6 C8 #13 H15 1 1 5 0 111.792 1.243 0.026 0.018 0.227
H15 C8 #13 C6 5 1 1 0 111.792 1.243 0.002 0.000 0.070
C6 C8 #13 H16 1 1 5 0 110.262 -0.287 0.026 -0.004 0.227
H16 C8 #13 C6 5 1 1 0 110.262 -0.287 0.003 0.000 0.070
H14 C8 #13 H15 5 1 5 0 107.986 -0.850 -0.003 0.001 0.115
H15 C8 #13 H14 5 1 5 0 107.986 -0.850 0.002 -0.001 0.115
H14 C8 #13 H16 5 1 5 0 106.804 -2.032 -0.003 0.002 0.115
H16 C8 #13 H14 5 1 5 0 106.804 -2.032 0.003 -0.002 0.115
H15 C8 #13 H16 5 1 5 0 107.249 -1.587 0.002 -0.001 0.115
H16 C8 #13 H15 5 1 5 0 107.249 -1.587 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6184
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O1 #3 C1 #6 C2 25 6 1 1 0 57.088 0.001 0.000 0.000 0.200
P1 O1 #3 C1 #6 H1 25 6 1 5 0 -66.491 0.002 0.000 0.000 0.061
P1 O1 #3 C1 #6 H2 25 6 1 5 0 178.523 0.000 0.000 0.000 0.061
P1 O3 #5 C3 #8 C2 25 6 1 1 0 -55.712 0.003 0.000 0.000 0.200
P1 O3 #5 C3 #8 C6 25 6 1 1 0 174.302 0.004 0.000 0.000 0.200
P1 O3 #5 C3 #8 H3 25 6 1 5 0 59.809 0.000 0.000 0.000 0.061
CL1 P1 #1 O1 #3 C1 12 25 6 1 0 65.827 0.015 0.000 0.000 0.650
CL1 P1 #1 O3 #5 C3 12 25 6 1 0 -65.867 0.015 0.000 0.000 0.650
O1 P1 #1 O3 #5 C3 6 25 6 1 0 44.761 0.117 0.000 0.000 0.777
O1 C1 #6 C2 #7 C3 6 1 1 1 0 -59.619 0.790 -0.688 1.757 0.477
O1 C1 #6 C2 #7 C4 6 1 1 1 0 62.876 0.894 -0.688 1.757 0.477
O1 C1 #6 C2 #7 C5 6 1 1 1 0 -179.550 0.000 -0.688 1.757 0.477
O2 P1 #1 O1 #3 C1 32 25 6 1 0 -169.967 0.078 1.205 0.914 0.612
O2 P1 #1 O3 #5 C3 32 25 6 1 0 170.003 0.078 1.205 0.914 0.612
O3 P1 #1 O1 #3 C1 6 25 6 1 0 -44.740 0.118 0.000 0.000 0.777
O3 C3 #8 C2 #7 C1 6 1 1 1 0 58.179 0.744 -0.688 1.757 0.477
O3 C3 #8 C2 #7 C4 6 1 1 1 0 -61.371 0.845 -0.688 1.757 0.477
O3 C3 #8 C2 #7 C5 6 1 1 1 0 175.880 0.014 -0.688 1.757 0.477
O3 C3 #8 C6 #11 C7 6 1 1 1 0 -78.874 1.388 -0.688 1.757 0.477
O3 C3 #8 C6 #11 C8 6 1 1 1 0 41.978 0.285 -0.688 1.757 0.477
O3 C3 #8 C6 #11 H10 6 1 1 5 0 164.592 0.107 -0.654 1.072 0.279
C1 C2 #7 C3 #8 C6 1 1 1 1 0 -176.997 0.004 0.103 0.681 0.332
C1 C2 #7 C3 #8 H3 1 1 1 5 0 -57.900 0.038 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H4 1 1 1 5 0 -70.766 -0.116 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H5 1 1 1 5 0 49.277 0.186 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H6 1 1 1 5 0 167.531 0.005 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H7 1 1 1 5 0 -54.359 0.095 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H8 1 1 1 5 0 -173.801 0.001 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H9 1 1 1 5 0 65.342 -0.062 0.639 -0.630 0.264
C2 C3 #8 C6 #11 C7 1 1 1 1 0 155.105 0.248 0.103 0.681 0.332
C2 C3 #8 C6 #11 C8 1 1 1 1 0 -84.043 0.846 0.103 0.681 0.332
C2 C3 #8 C6 #11 H10 1 1 1 5 0 38.571 0.399 0.639 -0.630 0.264
C3 C2 #7 C1 #6 H1 1 1 1 5 0 62.758 -0.031 0.639 -0.630 0.264
C3 C2 #7 C1 #6 H2 1 1 1 5 0 -179.134 0.000 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H4 1 1 1 5 0 48.222 0.206 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H5 1 1 1 5 0 168.265 0.005 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H6 1 1 1 5 0 -73.482 -0.137 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H7 1 1 1 5 0 -171.854 0.002 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H8 1 1 1 5 0 68.704 -0.098 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H9 1 1 1 5 0 -52.152 0.134 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H11 1 1 1 5 0 -59.238 0.018 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H12 1 1 1 5 0 61.188 -0.010 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H13 1 1 1 5 0 -178.420 0.000 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H14 1 1 1 5 0 60.638 -0.002 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H15 1 1 1 5 0 -61.054 -0.008 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H16 1 1 1 5 0 179.736 0.000 0.639 -0.630 0.264
C4 C2 #7 C1 #6 H1 1 1 1 5 0 -174.746 0.001 0.639 -0.630 0.264
C4 C2 #7 C1 #6 H2 1 1 1 5 0 -56.639 0.058 0.639 -0.630 0.264
C4 C2 #7 C3 #8 C6 1 1 1 1 0 63.453 0.622 0.103 0.681 0.332
C4 C2 #7 C3 #8 H3 1 1 1 5 0 -177.450 0.000 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H7 1 1 1 5 0 62.962 -0.033 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H8 1 1 1 5 0 -56.480 0.060 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H9 1 1 1 5 0 -177.336 0.000 0.639 -0.630 0.264
C5 C2 #7 C1 #6 H1 1 1 1 5 0 -57.173 0.049 0.639 -0.630 0.264
C5 C2 #7 C1 #6 H2 1 1 1 5 0 60.935 -0.006 0.639 -0.630 0.264
C5 C2 #7 C3 #8 C6 1 1 1 1 0 -59.296 0.581 0.103 0.681 0.332
C5 C2 #7 C3 #8 H3 1 1 1 5 0 59.800 0.010 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H4 1 1 1 5 0 172.318 0.002 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H5 1 1 1 5 0 -67.640 -0.087 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H6 1 1 1 5 0 50.614 0.162 0.639 -0.630 0.264
C7 C6 #11 C3 #8 H3 1 1 1 5 0 36.097 0.450 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H14 1 1 1 5 0 -177.597 0.000 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H15 1 1 1 5 0 60.711 -0.003 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H16 1 1 1 5 0 -58.499 0.029 0.639 -0.630 0.264
C8 C6 #11 C3 #8 H3 1 1 1 5 0 156.950 0.014 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H11 1 1 1 5 0 175.635 0.001 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H12 1 1 1 5 0 -63.938 -0.046 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H13 1 1 1 5 0 56.453 0.061 0.639 -0.630 0.264
H3 C3 #8 C6 #11 H10 5 1 1 5 0 -80.437 -1.101 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H11 5 1 1 5 0 59.391 -0.812 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H12 5 1 1 5 0 179.818 0.000 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H13 5 1 1 5 0 -59.791 -0.822 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H14 5 1 1 5 0 -62.682 -0.885 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H15 5 1 1 5 0 175.625 -0.004 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H16 5 1 1 5 0 56.416 -0.739 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.7819
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-47.225 16.815 48.923 -32.108 -63.777 -0.262
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #6 CL1 #2 3.355 0.339 1.215 -0.876 -6.471 4.017 0.136
C1 #6 O2 #4 3.895 -0.067 0.049 -0.116 -12.374 3.795 0.069
C1 #6 O3 #5 2.872 0.861 1.654 -0.793 -13.156 3.771 0.068
C2 #7 P1 #1 3.073 0.784 1.901 -1.117 0.000 3.842 0.131
C2 #7 CL1 #2 4.044 -0.136 0.125 -0.260 0.000 4.017 0.136
C2 #7 O2 #4 4.372 -0.044 0.011 -0.054 0.000 3.795 0.069
C3 #8 CL1 #2 3.378 0.285 1.123 -0.838 -6.428 4.017 0.136
C3 #8 O1 #3 2.900 0.749 1.494 -0.745 -13.029 3.771 0.068
C3 #8 O2 #4 3.913 -0.066 0.047 -0.113 -12.319 3.795 0.069
C4 #9 P1 #1 3.663 -0.118 0.240 -0.358 0.000 3.842 0.131
C4 #9 O1 #3 2.941 0.609 1.290 -0.681 0.000 3.771 0.068
C4 #9 O3 #5 3.010 0.418 1.004 -0.586 0.000 3.771 0.068
C5 #10 P1 #1 4.483 -0.078 0.017 -0.095 0.000 3.842 0.131
C5 #10 O1 #3 3.767 -0.068 0.069 -0.137 0.000 3.771 0.068
C5 #10 O3 #5 3.808 -0.068 0.060 -0.127 0.000 3.771 0.068
C6 #11 P1 #1 3.944 -0.127 0.093 -0.221 0.000 3.842 0.131
C6 #11 CL1 #2 4.657 -0.083 0.020 -0.103 0.000 4.017 0.136
C6 #11 C1 #6 3.958 -0.068 0.064 -0.131 0.000 3.938 0.068
C6 #11 C4 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
C6 #11 C5 #10 3.160 0.383 0.949 -0.566 0.000 3.938 0.068
C7 #12 P1 #1 4.496 -0.077 0.017 -0.093 0.000 3.842 0.131
C7 #12 CL1 #2 4.687 -0.081 0.018 -0.099 0.000 4.017 0.136
C7 #12 O3 #5 3.076 0.283 0.794 -0.511 0.000 3.771 0.068
C7 #12 C2 #7 3.926 -0.068 0.070 -0.138 0.000 3.938 0.068
C7 #12 C5 #10 4.312 -0.054 0.021 -0.075 0.000 3.938 0.068
C8 #13 P1 #1 4.391 -0.086 0.023 -0.109 0.000 3.842 0.131
C8 #13 O3 #5 2.817 1.111 2.007 -0.896 0.000 3.771 0.068
C8 #13 C2 #7 3.459 0.022 0.337 -0.315 0.000 3.938 0.068
C8 #13 C4 #9 3.350 0.103 0.490 -0.388 0.000 3.938 0.068
C8 #13 C5 #10 4.187 -0.060 0.031 -0.091 0.000 3.938 0.068
H1 #14 P1 #1 2.890 0.139 0.522 -0.382 0.000 3.449 0.061
H1 #14 CL1 #2 2.916 0.424 0.928 -0.504 0.000 3.713 0.053
H1 #14 O3 #5 3.265 -0.035 0.045 -0.080 0.000 3.325 0.035
H1 #14 C3 #8 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H1 #14 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H1 #14 C5 #10 2.720 0.394 0.738 -0.344 0.000 3.599 0.028
H2 #15 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H2 #15 C3 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H2 #15 C4 #9 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H2 #15 C5 #10 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H3 #16 P1 #1 2.837 0.213 0.644 -0.431 0.000 3.449 0.061
H3 #16 CL1 #2 2.867 0.547 1.109 -0.562 0.000 3.713 0.053
H3 #16 O1 #3 3.187 -0.033 0.060 -0.093 0.000 3.325 0.035
H3 #16 C1 #6 2.660 0.528 0.926 -0.397 0.000 3.599 0.028
H3 #16 C4 #9 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H3 #16 C5 #10 2.745 0.348 0.673 -0.325 0.000 3.599 0.028
H3 #16 C7 #12 2.526 0.963 1.514 -0.552 0.000 3.599 0.028
H3 #16 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H3 #16 H1 #14 2.466 0.062 0.206 -0.144 0.000 2.970 0.022
H4 #17 P1 #1 3.210 -0.044 0.150 -0.194 0.000 3.449 0.061
H4 #17 O1 #3 2.740 0.119 0.367 -0.248 0.000 3.325 0.035
H4 #17 O3 #5 2.654 0.218 0.523 -0.305 0.000 3.325 0.035
H4 #17 C1 #6 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H4 #17 C3 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028
H4 #17 C5 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H4 #17 C6 #11 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H4 #17 C8 #13 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028
H5 #18 O1 #3 3.171 -0.032 0.064 -0.096 0.000 3.325 0.035
H5 #18 C1 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028
H5 #18 C3 #8 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H5 #18 C5 #10 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H5 #18 H2 #15 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H6 #19 O3 #5 3.565 -0.030 0.014 -0.045 0.000 3.325 0.035
H6 #19 C1 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028
H6 #19 C3 #8 2.961 0.098 0.298 -0.200 0.000 3.599 0.028
H6 #19 C5 #10 2.684 0.471 0.846 -0.375 0.000 3.599 0.028
H6 #19 C6 #11 3.064 0.042 0.202 -0.160 0.000 3.599 0.028
H6 #19 C8 #13 2.957 0.101 0.302 -0.201 0.000 3.599 0.028
H7 #20 C1 #6 2.691 0.454 0.823 -0.369 0.000 3.599 0.028
H7 #20 C3 #8 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028
H7 #20 C4 #9 2.777 0.296 0.598 -0.302 0.000 3.599 0.028
H7 #20 H1 #14 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022
H7 #20 H2 #15 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H7 #20 H5 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H7 #20 H6 #19 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022
H8 #21 C1 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H8 #21 C3 #8 2.897 0.149 0.379 -0.230 0.000 3.599 0.028
H8 #21 C4 #9 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H8 #21 C6 #11 2.930 0.121 0.335 -0.213 0.000 3.599 0.028
H8 #21 C8 #13 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H8 #21 H6 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H9 #22 C1 #6 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H9 #22 C3 #8 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H9 #22 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H9 #22 C6 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H9 #22 H1 #14 2.560 0.021 0.134 -0.113 0.000 2.970 0.022
H9 #22 H3 #16 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H10 #23 O3 #5 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035
H10 #23 C2 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H10 #23 C4 #9 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028
H10 #23 C5 #10 2.726 0.383 0.723 -0.340 0.000 3.599 0.028
H10 #23 H3 #16 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H10 #23 H6 #19 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H10 #23 H8 #21 2.187 0.424 0.736 -0.312 0.000 2.970 0.022
H10 #23 H9 #22 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H11 #24 O3 #5 3.528 -0.031 0.016 -0.048 0.000 3.325 0.035
H11 #24 C3 #8 2.761 0.321 0.634 -0.313 0.000 3.599 0.028
H11 #24 C8 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H11 #24 H3 #16 2.324 0.183 0.395 -0.211 0.000 2.970 0.022
H11 #24 H10 #23 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H12 #25 O3 #5 2.813 0.063 0.272 -0.209 0.000 3.325 0.035
H12 #25 C3 #8 2.786 0.281 0.576 -0.295 0.000 3.599 0.028
H12 #25 C8 #13 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H12 #25 H3 #16 2.787 -0.017 0.048 -0.065 0.000 2.970 0.022
H12 #25 H10 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H13 #26 C3 #8 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H13 #26 C8 #13 2.693 0.450 0.817 -0.367 0.000 3.599 0.028
H13 #26 H10 #23 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H14 #27 O3 #5 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035
H14 #27 C2 #7 3.256 -0.010 0.098 -0.108 0.000 3.599 0.028
H14 #27 C3 #8 2.895 0.152 0.383 -0.231 0.000 3.599 0.028
H14 #27 C4 #9 2.688 0.461 0.832 -0.371 0.000 3.599 0.028
H14 #27 C7 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028
H14 #27 H4 #17 2.570 0.018 0.128 -0.111 0.000 2.970 0.022
H14 #27 H6 #19 2.134 0.571 0.936 -0.366 0.000 2.970 0.022
H14 #27 H10 #23 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H15 #28 O3 #5 2.552 0.401 0.793 -0.392 0.000 3.325 0.035
H15 #28 C3 #8 2.890 0.156 0.390 -0.233 0.000 3.599 0.028
H15 #28 C4 #9 3.812 -0.025 0.013 -0.038 0.000 3.599 0.028
H15 #28 C7 #12 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H15 #28 H10 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H15 #28 H12 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H15 #28 H13 #26 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H16 #29 C3 #8 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028
H16 #29 C7 #12 2.699 0.437 0.798 -0.361 0.000 3.599 0.028
H16 #29 H10 #23 2.463 0.063 0.209 -0.146 0.000 2.970 0.022
H16 #29 H12 #25 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022
H16 #29 H13 #26 2.448 0.072 0.224 -0.151 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115511
New Structure Name/Conformational Index: CUNVAI
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C9 #7 3 C20 #8 3
O21 #9 7 N2 #10 45 N1 #11 45 N7 #12 40
N8 #13 9 O3 #14 32 O4 #15 32 O2 #16 32
O1 #17 32 C10 #18 1 C22 #19 1 H2 #20 5
H5 #21 5 H6 #22 5 H7 #23 28 H101 #24 5
H102 #25 5 H103 #26 5 H221 #27 5 H222 #28 5
H223 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C9 #7 C=N C20 #8 C=OR
O21 #9 O=CR N2 #10 NO2 N1 #11 NO2 N7 #12 NC=C
N8 #13 N=C O3 #14 O2N O4 #15 O2N O2 #16 O2N
O1 #17 O2N C10 #18 CR C22 #19 CR H2 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HNCC H101 #24 HC
H102 #25 HC H103 #26 HC H221 #27 HC H222 #28 HC
H223 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.133 C2 #2 -0.150 C3 #3 0.133 C4 #4 0.100
C5 #5 -0.150 C6 #6 -0.150 C9 #7 0.389 C20 #8 0.509
O21 #9 -0.570 N2 #10 0.907 N1 #11 0.907 N7 #12 -0.458
N8 #13 -0.492 O3 #14 -0.520 O4 #15 -0.520 O2 #16 -0.520
O1 #17 -0.520 C10 #18 0.061 C22 #19 0.061 H2 #20 0.150
H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000
H223 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C9 #7 0.000 C20 #8 0.000
O21 #9 0.000 N2 #10 0.000 N1 #11 0.000 N7 #12 0.000
N8 #13 0.000 O3 #14 0.000 O4 #15 0.000 O2 #16 0.000
O1 #17 0.000 C10 #18 0.000 C22 #19 0.000 H2 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000
H223 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 124.07957
Bond Stretching 3.84113
Angle Bending 10.46041
Out-of-Plane Bending -0.25711
Stretch-Bend 1.83927
Bond Torsion
Rotatable Bonds 10.85037
Ring Bonds 0.18920
Total Torsion 11.03957
Nonbonded
vdW Repulsion 72.55742
vdW Attraction -34.94747
Net vdW 37.60995
Electrostatic 59.54634
RMS gradient = 1.68E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.226 5.573
C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.215 5.573
C1 #1 N2 #10 37 45 0 1.469 1.431 0.038 0.452 4.705
C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.430 5.573
C2 #2 H2 #20 37 5 0 1.090 1.084 0.006 0.012 5.306
C3 #3 C4 #4 37 37 0 1.414 1.374 0.040 0.587 5.573
C3 #3 N1 #11 37 45 0 1.466 1.431 0.035 0.385 4.705
C4 #4 C5 #5 37 37 0 1.409 1.374 0.035 0.448 5.573
C4 #4 N7 #12 37 40 0 1.419 1.398 0.021 0.196 6.168
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.259 5.573
C5 #5 H5 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C6 #6 H6 #22 37 5 0 1.089 1.084 0.005 0.010 5.306
C9 #7 C20 #8 3 3 1 1.517 1.489 0.028 0.242 4.418
C9 #7 N8 #13 3 9 0 1.302 1.290 0.012 0.105 10.077
C9 #7 C10 #18 3 1 0 1.505 1.492 0.013 0.048 4.190
C20 #8 O21 #9 3 7 0 1.224 1.222 0.002 0.005 12.950
C20 #8 C22 #19 3 1 0 1.500 1.492 0.008 0.019 4.190
N2 #10 O3 #14 45 32 0 1.238 1.233 0.005 0.019 9.420
N2 #10 O4 #15 45 32 0 1.238 1.233 0.005 0.019 9.420
N1 #11 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420
N1 #11 O1 #17 45 32 0 1.241 1.233 0.008 0.045 9.420
N7 #12 N8 #13 40 9 0 1.360 1.352 0.008 0.020 4.382
N7 #12 H7 #23 40 28 0 1.031 1.018 0.013 0.072 6.576
C10 #18 H101 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #18 H102 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #18 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H221 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H222 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H223 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 3.8411
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.437 119.977 0.460 0.003 0.669
C2 C1 #1 N2 37 37 45 0 119.845 112.337 7.508 1.304 1.114
C6 C1 #1 N2 37 37 45 0 119.717 112.337 7.380 1.262 1.114
C1 C2 #2 C3 37 37 37 0 119.089 119.977 -0.888 0.012 0.669
C1 C2 #2 H2 37 37 5 0 120.487 120.571 -0.084 0.000 0.563
C3 C2 #2 H2 37 37 5 0 120.424 120.571 -0.147 0.000 0.563
C2 C3 #3 C4 37 37 37 0 121.898 119.977 1.921 0.053 0.669
C2 C3 #3 N1 37 37 45 0 117.566 112.337 5.229 0.643 1.114
C4 C3 #3 N1 37 37 45 0 120.536 112.337 8.199 1.548 1.114
C3 C4 #4 C5 37 37 37 0 117.031 119.977 -2.946 0.130 0.669
C3 C4 #4 N7 37 37 40 0 122.437 121.633 0.804 0.015 1.045
C5 C4 #4 N7 37 37 40 0 120.233 121.633 -1.400 0.045 1.045
C4 C5 #5 C6 37 37 37 0 121.833 119.977 1.856 0.050 0.669
C4 C5 #5 H5 37 37 5 0 119.832 120.571 -0.739 0.007 0.563
C6 C5 #5 H5 37 37 5 0 118.335 120.571 -2.236 0.063 0.563
C1 C6 #6 C5 37 37 37 0 119.662 119.977 -0.315 0.001 0.669
C1 C6 #6 H6 37 37 5 0 121.459 120.571 0.888 0.010 0.563
C5 C6 #6 H6 37 37 5 0 118.878 120.571 -1.693 0.036 0.563
C20 C9 #7 N8 3 3 9 1 117.399 115.704 1.695 0.065 1.050
C20 C9 #7 C10 3 3 1 1 116.320 114.612 1.708 0.077 1.214
N8 C9 #7 C10 9 3 1 0 126.259 119.788 6.471 0.857 0.978
C9 C20 #8 O21 3 3 7 1 119.175 117.024 2.151 0.092 0.919
C9 C20 #8 C22 3 3 1 1 116.811 114.612 2.199 0.127 1.214
O21 C20 #8 C22 7 3 1 0 124.014 124.410 -0.396 0.003 0.938
C1 N2 #10 O3 37 45 32 0 117.508 117.857 -0.349 0.003 1.298
C1 N2 #10 O4 37 45 32 0 117.704 117.857 -0.153 0.001 1.298
O3 N2 #10 O4 32 45 32 0 124.787 128.036 -3.249 0.347 1.467
C3 N1 #11 O2 37 45 32 0 117.555 117.857 -0.302 0.003 1.298
C3 N1 #11 O1 37 45 32 0 117.771 117.857 -0.086 0.000 1.298
O2 N1 #11 O1 32 45 32 0 124.674 128.036 -3.362 0.372 1.467
C4 N7 #12 N8 37 40 9 0 118.011 112.751 5.260 0.722 1.236
C4 N7 #12 H7 37 40 28 0 112.360 110.288 2.072 0.061 0.662
N8 N7 #12 H7 9 40 28 0 118.156 112.549 5.607 0.513 0.774
C9 N8 #13 N7 3 9 40 0 117.299 109.440 7.859 1.747 1.365
C9 C10 #18 H101 3 1 5 0 110.654 108.385 2.269 0.072 0.650
C9 C10 #18 H102 3 1 5 0 110.721 108.385 2.336 0.076 0.650
C9 C10 #18 H103 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H101 C10 #18 H102 5 1 5 0 107.713 108.836 -1.123 0.014 0.516
H101 C10 #18 H103 5 1 5 0 109.110 108.836 0.274 0.001 0.516
H102 C10 #18 H103 5 1 5 0 109.472 108.836 0.636 0.005 0.516
C20 C22 #19 H221 3 1 5 0 109.983 108.385 1.598 0.036 0.650
C20 C22 #19 H222 3 1 5 0 109.885 108.385 1.500 0.032 0.650
C20 C22 #19 H223 3 1 5 0 109.326 108.385 0.941 0.013 0.650
H221 C22 #19 H222 5 1 5 0 110.446 108.836 1.610 0.029 0.516
H221 C22 #19 H223 5 1 5 0 108.836 108.836 0.000 0.000 0.516
H222 C22 #19 H223 5 1 5 0 108.329 108.836 -0.507 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 10.4604
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.437 0.460 0.024 -0.012 -0.411
C6 C1 #1 C2 37 37 37 0 120.437 0.460 0.024 -0.011 -0.411
C2 C1 #1 N2 37 37 45 0 119.845 7.508 0.024 0.138 0.300
N2 C1 #1 C2 45 37 37 0 119.845 7.508 0.038 0.215 0.300
C6 C1 #1 N2 37 37 45 0 119.717 7.380 0.024 0.132 0.300
N2 C1 #1 C6 45 37 37 0 119.717 7.380 0.038 0.211 0.300
C1 C2 #2 C3 37 37 37 0 119.089 -0.888 0.024 0.022 -0.411
C3 C2 #2 C1 37 37 37 0 119.089 -0.888 0.034 0.031 -0.411
C1 C2 #2 H2 37 37 5 0 120.487 -0.084 0.024 -0.001 0.250
H2 C2 #2 C1 5 37 37 0 120.487 -0.084 0.006 0.000 0.279
C3 C2 #2 H2 37 37 5 0 120.424 -0.147 0.034 -0.003 0.250
H2 C2 #2 C3 5 37 37 0 120.424 -0.147 0.006 -0.001 0.279
C2 C3 #3 C4 37 37 37 0 121.898 1.921 0.034 -0.067 -0.411
C4 C3 #3 C2 37 37 37 0 121.898 1.921 0.040 -0.079 -0.411
C2 C3 #3 N1 37 37 45 0 117.566 5.229 0.034 0.133 0.300
N1 C3 #3 C2 45 37 37 0 117.566 5.229 0.035 0.138 0.300
C4 C3 #3 N1 37 37 45 0 120.536 8.199 0.040 0.246 0.300
N1 C3 #3 C4 45 37 37 0 120.536 8.199 0.035 0.216 0.300
C3 C4 #4 C5 37 37 37 0 117.031 -2.946 0.040 0.121 -0.411
C5 C4 #4 C3 37 37 37 0 117.031 -2.946 0.035 0.105 -0.411
C3 C4 #4 N7 37 37 40 0 122.437 0.804 0.040 0.034 0.429
N7 C4 #4 C3 40 37 37 0 122.437 0.804 0.021 0.039 0.901
C5 C4 #4 N7 37 37 40 0 120.233 -1.400 0.035 -0.052 0.429
N7 C4 #4 C5 40 37 37 0 120.233 -1.400 0.021 -0.068 0.901
C4 C5 #5 C6 37 37 37 0 121.833 1.856 0.035 -0.066 -0.411
C6 C5 #5 C4 37 37 37 0 121.833 1.856 0.026 -0.050 -0.411
C4 C5 #5 H5 37 37 5 0 119.832 -0.739 0.035 -0.016 0.250
H5 C5 #5 C4 5 37 37 0 119.832 -0.739 0.005 -0.003 0.279
C6 C5 #5 H5 37 37 5 0 118.335 -2.236 0.026 -0.037 0.250
H5 C5 #5 C6 5 37 37 0 118.335 -2.236 0.005 -0.009 0.279
C1 C6 #6 C5 37 37 37 0 119.662 -0.315 0.024 0.008 -0.411
C5 C6 #6 C1 37 37 37 0 119.662 -0.315 0.026 0.008 -0.411
C1 C6 #6 H6 37 37 5 0 121.459 0.888 0.024 0.013 0.250
H6 C6 #6 C1 5 37 37 0 121.459 0.888 0.005 0.003 0.279
C5 C6 #6 H6 37 37 5 0 118.878 -1.693 0.026 -0.028 0.250
H6 C6 #6 C5 5 37 37 0 118.878 -1.693 0.005 -0.006 0.279
C20 C9 #7 N8 3 3 9 1 117.399 1.695 0.028 0.036 0.300
N8 C9 #7 C20 9 3 3 1 117.399 1.695 0.012 0.016 0.300
C20 C9 #7 C10 3 3 1 2 116.320 1.708 0.028 0.018 0.145
C10 C9 #7 C20 1 3 3 2 116.320 1.708 0.013 0.017 0.303
N8 C9 #7 C10 9 3 1 0 126.259 6.471 0.012 0.059 0.300
C10 C9 #7 N8 1 3 9 0 126.259 6.471 0.013 0.062 0.300
C9 C20 #8 O21 3 3 7 1 119.175 2.151 0.028 -0.014 -0.093
O21 C20 #8 C9 7 3 3 1 119.175 2.151 0.002 0.010 0.866
C9 C20 #8 C22 3 3 1 2 116.811 2.199 0.028 0.023 0.145
C22 C20 #8 C9 1 3 3 2 116.811 2.199 0.008 0.013 0.303
O21 C20 #8 C22 7 3 1 0 124.014 -0.396 0.002 -0.002 0.856
C22 C20 #8 O21 1 3 7 0 124.014 -0.396 0.008 -0.001 0.154
C1 N2 #10 O3 37 45 32 0 117.508 -0.349 0.038 -0.010 0.300
O3 N2 #10 C1 32 45 37 0 117.508 -0.349 0.005 -0.001 0.300
C1 N2 #10 O4 37 45 32 0 117.704 -0.153 0.038 -0.004 0.300
O4 N2 #10 C1 32 45 37 0 117.704 -0.153 0.005 -0.001 0.300
O3 N2 #10 O4 32 45 32 0 124.787 -3.249 0.005 -0.013 0.300
O4 N2 #10 O3 32 45 32 0 124.787 -3.249 0.005 -0.013 0.300
C3 N1 #11 O2 37 45 32 0 117.555 -0.302 0.035 -0.008 0.300
O2 N1 #11 C3 32 45 37 0 117.555 -0.302 0.005 -0.001 0.300
C3 N1 #11 O1 37 45 32 0 117.771 -0.086 0.035 -0.002 0.300
O1 N1 #11 C3 32 45 37 0 117.771 -0.086 0.008 -0.001 0.300
O2 N1 #11 O1 32 45 32 0 124.674 -3.362 0.005 -0.013 0.300
O1 N1 #11 O2 32 45 32 0 124.674 -3.362 0.008 -0.021 0.300
C4 N7 #12 N8 37 40 9 0 118.011 5.260 0.021 0.085 0.300
N8 N7 #12 C4 9 40 37 0 118.011 5.260 0.008 0.032 0.300
C4 N7 #12 H7 37 40 28 0 112.360 2.072 0.021 0.047 0.423
H7 N7 #12 C4 28 40 37 0 112.360 2.072 0.013 0.012 0.186
N8 N7 #12 H7 9 40 28 0 118.156 5.607 0.008 0.034 0.300
H7 N7 #12 N8 28 40 9 0 118.156 5.607 0.013 0.018 0.100
C9 N8 #13 N7 3 9 40 0 117.299 7.859 0.012 0.072 0.300
N7 N8 #13 C9 40 9 3 0 117.299 7.859 0.008 0.047 0.300
C9 C10 #18 H101 3 1 5 0 110.654 2.269 0.013 0.011 0.157
H101 C10 #18 C9 5 1 3 0 110.654 2.269 0.000 0.000 0.115
C9 C10 #18 H102 3 1 5 0 110.721 2.336 0.013 0.012 0.157
H102 C10 #18 C9 5 1 3 0 110.721 2.336 0.000 0.000 0.115
C9 C10 #18 H103 3 1 5 0 109.140 0.755 0.013 0.004 0.157
H103 C10 #18 C9 5 1 3 0 109.140 0.755 0.000 0.000 0.115
H101 C10 #18 H102 5 1 5 0 107.713 -1.123 0.000 0.000 0.115
H102 C10 #18 H101 5 1 5 0 107.713 -1.123 0.000 0.000 0.115
H101 C10 #18 H103 5 1 5 0 109.110 0.274 0.000 0.000 0.115
H103 C10 #18 H101 5 1 5 0 109.110 0.274 0.000 0.000 0.115
H102 C10 #18 H103 5 1 5 0 109.472 0.636 0.000 0.000 0.115
H103 C10 #18 H102 5 1 5 0 109.472 0.636 0.000 0.000 0.115
C20 C22 #19 H221 3 1 5 0 109.983 1.598 0.008 0.005 0.157
H221 C22 #19 C20 5 1 3 0 109.983 1.598 0.000 0.000 0.115
C20 C22 #19 H222 3 1 5 0 109.885 1.500 0.008 0.005 0.157
H222 C22 #19 C20 5 1 3 0 109.885 1.500 0.000 0.000 0.115
C20 C22 #19 H223 3 1 5 0 109.326 0.941 0.008 0.003 0.157
H223 C22 #19 C20 5 1 3 0 109.326 0.941 0.001 0.000 0.115
H221 C22 #19 H222 5 1 5 0 110.446 1.610 0.000 0.000 0.115
H222 C22 #19 H221 5 1 5 0 110.446 1.610 0.000 0.000 0.115
H221 C22 #19 H223 5 1 5 0 108.836 0.000 0.000 0.000 0.115
H223 C22 #19 H221 5 1 5 0 108.836 0.000 0.001 0.000 0.115
H222 C22 #19 H223 5 1 5 0 108.329 -0.507 0.000 0.000 0.115
H223 C22 #19 H222 5 1 5 0 108.329 -0.507 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8393
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N2 #10 37 37 37 45 -0.297 0.000 0.035
C2 C1 N2 C6 #6 37 37 45 37 0.295 0.000 0.035
C6 C1 N2 C2 #2 37 37 45 37 -0.294 0.000 0.035
C1 C2 C3 H2 #20 37 37 37 5 0.197 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 -0.200 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 0.200 0.000 0.015
C2 C3 C4 N1 #11 37 37 37 45 -0.228 0.000 0.035
C2 C3 N1 C4 #4 37 37 45 37 0.219 0.000 0.035
C4 C3 N1 C2 #2 37 37 45 37 -0.225 0.000 0.035
C3 C4 C5 N7 #12 37 37 37 40 5.289 0.028 0.046
C3 C4 N7 C5 #5 37 37 40 37 -5.583 0.031 0.046
C5 C4 N7 C3 #3 37 37 40 37 5.453 0.030 0.046
C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #22 37 37 37 5 -0.307 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.313 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 -0.305 0.000 0.015
C20 C9 N8 C10 #18 3 3 9 1 1.444 0.006 0.130
C20 C9 C10 N8 #13 3 3 1 9 -1.430 0.006 0.130
N8 C9 C10 C20 #8 9 3 1 3 1.590 0.007 0.130
C9 C20 O21 C22 #19 3 3 7 1 0.182 0.000 0.134
C9 C20 C22 O21 #9 3 3 1 7 -0.178 0.000 0.134
O21 C20 C22 C9 #7 7 3 1 3 0.192 0.000 0.134
C1 N2 O3 O4 #15 37 45 32 32 -0.125 0.000 0.150
C1 N2 O4 O3 #14 37 45 32 32 0.125 0.000 0.150
O3 N2 O4 C1 #1 32 45 32 37 -0.135 0.000 0.150
C3 N1 O2 O1 #17 37 45 32 32 0.273 0.000 0.150
C3 N1 O1 O2 #16 37 45 32 32 -0.274 0.000 0.150
O2 N1 O1 C3 #3 32 45 32 37 0.294 0.000 0.150
C4 N7 N8 H7 #23 37 40 9 28 -33.976 -0.127 -0.005
C4 N7 H7 N8 #13 37 40 28 9 32.242 -0.114 -0.005
N8 N7 H7 C4 #4 9 40 28 37 -34.028 -0.127 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2571
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.057 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 N1 37 37 37 45 0 -179.201 0.001 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -1.102 0.003 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 178.902 0.003 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.429 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.211 0.001 0.000 7.000 0.000
C2 C1 #1 N2 #10 O3 37 37 45 32 0 4.457 0.011 0.000 1.800 0.000
C2 C1 #1 N2 #10 O4 37 37 45 32 0 -175.684 0.010 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -2.473 0.013 0.000 7.000 0.000
C2 C3 #3 C4 #4 N7 37 37 37 40 0 -176.203 0.031 0.000 7.000 0.000
C2 C3 #3 N1 #11 O2 37 37 45 32 0 25.590 0.336 0.000 1.800 0.000
C2 C3 #3 N1 #11 O1 37 37 45 32 0 -154.101 0.343 0.000 1.800 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.447 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 N2 37 37 37 45 0 -179.895 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 2.493 0.013 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -177.511 0.013 0.000 7.000 0.000
C3 C4 #4 N7 #12 N8 37 37 40 9 0 -169.032 0.145 0.000 4.000 0.000
C3 C4 #4 N7 #12 H7 37 37 40 28 0 -26.209 3.199 0.715 2.628 3.355
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.172 0.001 0.000 7.000 0.000
C4 C3 #3 N1 #11 O2 37 37 45 32 0 -154.664 0.330 0.000 1.800 0.000
C4 C3 #3 N1 #11 O1 37 37 45 32 0 25.645 0.337 0.000 1.800 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.249 0.001 0.000 7.000 0.000
C4 N7 #12 N8 #13 C9 37 40 9 3 0 176.512 0.013 0.000 3.600 0.000
C5 C4 #4 C3 #3 N1 37 37 37 45 0 177.792 0.010 0.000 7.000 0.000
C5 C4 #4 N7 #12 N8 37 37 40 9 0 17.434 0.359 0.000 4.000 0.000
C5 C4 #4 N7 #12 H7 37 37 40 28 0 160.256 1.140 0.715 2.628 3.355
C5 C6 #6 C1 #1 N2 37 37 37 45 0 179.913 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.324 0.001 0.000 7.000 0.000
C6 C1 #1 N2 #10 O3 37 37 45 32 0 -175.883 0.009 0.000 1.800 0.000
C6 C1 #1 N2 #10 O4 37 37 45 32 0 3.976 0.009 0.000 1.800 0.000
C6 C5 #5 C4 #4 N7 37 37 37 40 0 176.369 0.028 0.000 7.000 0.000
C9 C20 #8 C22 #19 H221 3 3 1 5 2 69.466 0.027 0.000 0.000 0.446
C9 C20 #8 C22 #19 H222 3 3 1 5 2 -52.323 0.018 0.000 0.000 0.446
C9 C20 #8 C22 #19 H223 3 3 1 5 2 -171.089 0.024 0.000 0.000 0.446
C9 N8 #13 N7 #12 H7 3 9 40 28 0 35.847 1.235 0.000 3.600 0.000
C20 C9 #7 N8 #13 N7 3 3 9 40 0 -177.493 0.031 0.000 16.000 0.000
C20 C9 #7 C10 #18 H101 3 3 1 5 2 -23.760 0.295 0.000 0.000 0.446
C20 C9 #7 C10 #18 H102 3 3 1 5 2 -143.116 0.302 0.000 0.000 0.446
C20 C9 #7 C10 #18 H103 3 3 1 5 2 96.317 0.295 0.000 0.000 0.446
O21 C20 #8 C9 #7 N8 7 3 3 9 1 148.235 0.166 0.000 0.600 0.000
O21 C20 #8 C9 #7 C10 7 3 3 1 1 -30.154 1.317 1.053 1.327 0.000
O21 C20 #8 C22 #19 H221 7 3 1 5 0 -110.319 -0.734 0.659 -1.407 0.308
O21 C20 #8 C22 #19 H222 7 3 1 5 0 127.892 -0.454 0.659 -1.407 0.308
O21 C20 #8 C22 #19 H223 7 3 1 5 0 9.126 0.910 0.659 -1.407 0.308
N2 C1 #1 C2 #2 H2 45 37 37 5 0 0.334 0.000 0.000 7.000 0.000
N2 C1 #1 C6 #6 H6 45 37 37 5 0 -0.447 0.000 0.000 7.000 0.000
N1 C3 #3 C2 #2 H2 45 37 37 5 0 0.570 0.001 0.000 7.000 0.000
N1 C3 #3 C4 #4 N7 45 37 37 40 0 4.062 0.035 0.000 7.000 0.000
N7 C4 #4 C5 #5 H5 40 37 37 5 0 -3.635 0.028 0.000 7.000 0.000
N7 N8 #13 C9 #7 C10 40 9 3 1 0 0.716 0.002 0.000 16.000 0.000
N8 C9 #7 C20 #8 C22 9 3 3 1 1 -31.561 0.164 0.000 0.600 0.000
N8 C9 #7 C10 #18 H101 9 3 1 5 0 158.013 0.145 0.000 0.400 0.300
N8 C9 #7 C10 #18 H102 9 3 1 5 0 38.657 0.240 0.000 0.400 0.300
N8 C9 #7 C10 #18 H103 9 3 1 5 0 -81.909 0.480 0.000 0.400 0.300
C10 C9 #7 C20 #8 C22 1 3 3 1 1 150.050 0.146 -0.486 0.714 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.747 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 11.0396
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
108.007 37.610 72.557 -34.947 59.546 10.850
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.835 3.441 5.133 -1.692 1.148 4.193 0.068
C5 #5 C2 #2 2.799 3.902 5.737 -1.834 1.967 4.193 0.068
C6 #6 C3 #3 2.791 4.012 5.880 -1.868 -1.749 4.193 0.068
C9 #7 C4 #4 3.562 0.042 0.374 -0.332 2.682 4.095 0.067
C9 #7 C5 #5 4.091 -0.067 0.068 -0.135 -4.679 4.095 0.067
N2 #10 C3 #3 3.767 -0.037 0.209 -0.246 7.871 4.115 0.069
N2 #10 C4 #4 4.304 -0.064 0.039 -0.103 6.918 4.115 0.069
N2 #10 C5 #5 3.763 -0.036 0.212 -0.248 -8.887 4.115 0.069
N1 #11 C1 #1 3.743 -0.030 0.227 -0.257 7.921 4.115 0.069
N1 #11 C5 #5 3.764 -0.036 0.211 -0.248 -8.884 4.115 0.069
N1 #11 C6 #6 4.256 -0.066 0.045 -0.111 -10.492 4.115 0.069
N7 #12 C1 #1 4.252 -0.063 0.037 -0.099 -4.702 4.055 0.068
N7 #12 C2 #2 3.774 -0.049 0.168 -0.217 4.474 4.055 0.068
N7 #12 C6 #6 3.744 -0.044 0.185 -0.228 4.509 4.055 0.068
N7 #12 C20 #8 3.663 -0.050 0.174 -0.224 -15.639 3.938 0.070
N7 #12 N1 #11 2.922 1.386 2.415 -1.029 -34.811 3.962 0.072
N8 #13 C3 #3 3.689 -0.039 0.192 -0.230 -4.358 4.015 0.066
N8 #13 C5 #5 2.792 2.524 3.910 -1.386 6.468 4.015 0.066
N8 #13 C6 #6 4.189 -0.062 0.038 -0.101 5.781 4.015 0.066
N8 #13 O21 #9 3.456 -0.061 0.146 -0.207 19.922 3.655 0.072
N8 #13 N1 #11 4.262 -0.058 0.024 -0.081 -34.362 3.917 0.071
O3 #14 C2 #2 2.741 2.537 3.910 -1.373 6.961 3.955 0.064
O3 #14 C3 #3 4.147 -0.059 0.035 -0.094 -5.473 3.955 0.064
O3 #14 C6 #6 3.579 -0.023 0.224 -0.247 5.352 3.955 0.064
O4 #15 C2 #2 3.583 -0.024 0.221 -0.245 5.348 3.955 0.064
O4 #15 C5 #5 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064
O4 #15 C6 #6 2.741 2.531 3.903 -1.371 6.960 3.955 0.064
O2 #16 C1 #1 4.124 -0.060 0.038 -0.098 -5.502 3.955 0.064
O2 #16 C2 #2 2.744 2.506 3.869 -1.363 6.953 3.955 0.064
O2 #16 C4 #4 3.564 -0.018 0.236 -0.253 -3.583 3.955 0.064
O2 #16 N7 #12 4.084 -0.060 0.025 -0.085 19.131 3.767 0.072
O1 #17 C2 #2 3.535 -0.007 0.260 -0.267 5.419 3.955 0.064
O1 #17 C4 #4 2.812 1.914 3.079 -1.165 -4.525 3.955 0.064
O1 #17 C5 #5 4.203 -0.057 0.029 -0.086 6.090 3.955 0.064
O1 #17 C9 #7 4.385 -0.044 0.011 -0.055 -15.145 3.823 0.068
O1 #17 N7 #12 2.652 2.401 3.794 -1.394 29.275 3.767 0.072
O1 #17 N8 #13 3.885 -0.068 0.040 -0.108 21.588 3.709 0.073
C10 #18 C4 #4 4.234 -0.063 0.041 -0.104 0.473 4.075 0.067
C10 #18 O21 #9 2.864 0.800 1.558 -0.759 -2.971 3.747 0.067
C10 #18 N7 #12 2.816 1.818 2.992 -1.174 -2.428 3.914 0.070
C10 #18 O1 #17 4.090 -0.058 0.026 -0.085 -2.544 3.795 0.069
C22 #19 N7 #12 4.220 -0.059 0.026 -0.085 -2.173 3.914 0.070
C22 #19 N8 #13 2.880 1.183 2.117 -0.934 -2.551 3.867 0.069
C22 #19 C10 #18 3.863 -0.067 0.086 -0.154 0.237 3.938 0.068
H2 #20 C4 #4 3.450 -0.011 0.080 -0.091 1.067 3.793 0.025
H2 #20 C5 #5 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H2 #20 C6 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H2 #20 N2 #10 2.703 0.539 0.938 -0.399 12.308 3.667 0.028
H2 #20 N1 #11 2.662 0.648 1.087 -0.439 12.492 3.667 0.028
H2 #20 O3 #14 2.443 0.812 1.361 -0.549 -10.388 3.368 0.034
H2 #20 O2 #16 2.469 0.718 1.232 -0.514 -10.284 3.368 0.034
H5 #21 C1 #1 3.396 -0.004 0.097 -0.101 1.442 3.793 0.025
H5 #21 C2 #2 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C3 #3 3.403 -0.005 0.095 -0.100 1.439 3.793 0.025
H5 #21 C9 #7 3.696 -0.027 0.022 -0.049 5.172 3.633 0.027
H5 #21 N7 #12 2.681 0.444 0.819 -0.375 -6.265 3.563 0.030
H5 #21 N8 #13 2.464 0.999 1.588 -0.589 -9.748 3.489 0.031
H6 #22 C2 #2 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 C3 #3 3.880 -0.024 0.018 -0.042 1.686 3.793 0.025
H6 #22 C4 #4 3.427 -0.008 0.087 -0.095 1.074 3.793 0.025
H6 #22 N2 #10 2.716 0.506 0.893 -0.387 12.248 3.667 0.028
H6 #22 O4 #15 2.460 0.747 1.272 -0.525 -10.318 3.368 0.034
H6 #22 H5 #21 2.443 0.076 0.229 -0.153 2.248 2.970 0.022
H7 #23 C3 #3 2.626 0.330 0.666 -0.336 4.951 3.403 0.031
H7 #23 C5 #5 3.306 -0.030 0.045 -0.076 -4.453 3.403 0.031
H7 #23 C9 #7 2.536 0.364 0.724 -0.360 14.987 3.299 0.033
H7 #23 N1 #11 2.538 0.407 0.792 -0.385 46.552 3.321 0.034
H7 #23 O1 #17 1.877 0.278 0.513 -0.235 -35.844 2.494 0.019
H7 #23 C10 #18 2.563 0.282 0.607 -0.325 3.101 3.276 0.033
H101 #24 C20 #8 2.630 0.663 1.106 -0.443 0.000 3.633 0.027
H101 #24 O21 #9 2.602 0.248 0.573 -0.325 0.000 3.280 0.036
H101 #24 N7 #12 3.838 -0.025 0.011 -0.037 0.000 3.563 0.030
H101 #24 N8 #13 3.350 -0.029 0.052 -0.081 0.000 3.489 0.031
H102 #25 C4 #4 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #25 C20 #8 3.420 -0.023 0.059 -0.081 0.000 3.633 0.027
H102 #25 N7 #12 2.610 0.623 1.068 -0.445 0.000 3.563 0.030
H102 #25 N8 #13 2.749 0.239 0.531 -0.293 0.000 3.489 0.031
H102 #25 O1 #17 3.603 -0.030 0.014 -0.044 0.000 3.368 0.034
H102 #25 H7 #23 2.304 0.069 0.217 -0.147 0.000 2.792 0.021
H103 #26 C20 #8 3.108 0.035 0.187 -0.152 0.000 3.633 0.027
H103 #26 O21 #9 3.159 -0.034 0.058 -0.093 0.000 3.280 0.036
H103 #26 N7 #12 3.103 0.017 0.164 -0.146 0.000 3.563 0.030
H103 #26 N8 #13 2.966 0.048 0.227 -0.179 0.000 3.489 0.031
H103 #26 H7 #23 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021
H221 #27 C9 #7 2.908 0.162 0.395 -0.233 0.000 3.633 0.027
H221 #27 O21 #9 3.058 -0.027 0.087 -0.114 0.000 3.280 0.036
H221 #27 N8 #13 2.796 0.179 0.442 -0.262 0.000 3.489 0.031
H222 #28 C9 #7 2.779 0.327 0.639 -0.312 0.000 3.633 0.027
H222 #28 O21 #9 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036
H222 #28 N8 #13 2.952 0.056 0.241 -0.185 0.000 3.489 0.031
H223 #29 C9 #7 3.485 -0.025 0.047 -0.072 0.000 3.633 0.027
H223 #29 O21 #9 2.552 0.336 0.705 -0.368 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CUNVEM
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 S1 #2 15 O2 #3 6 O1 #4 7
N1 #5 42 C1 #6 22 C2 #7 22 C3 #8 22
C4 #9 4 C5 #10 3 C6 #11 1 C7 #12 1
C8 #13 1 C9 #14 1 C10 #15 1 H61 #16 5
H62 #17 5 H63 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
H101 #25 5 H102 #26 5 H103 #27 5 H31 #28 5
H32 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL S1 #2 S O2 #3 OC=O O1 #4 O=CO
N1 #5 NSP C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R
C4 #9 CSP C5 #10 COO C6 #11 CR C7 #12 CR
C8 #13 CR C9 #14 CR C10 #15 CR H61 #16 HC
H62 #17 HC H63 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
H101 #25 HC H102 #26 HC H103 #27 HC H31 #28 HC
H32 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 S1 #2 -0.371 O2 #3 -0.430 O1 #4 -0.570
N1 #5 -0.557 C1 #6 0.227 C2 #7 0.246 C3 #8 -0.200
C4 #9 0.452 C5 #10 0.720 C6 #11 0.280 C7 #12 0.230
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.100
H32 #29 0.100
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.000
H32 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.52853
Bond Stretching 3.10096
Angle Bending 5.93145
Out-of-Plane Bending 0.00146
Stretch-Bend -0.47640
Bond Torsion
Rotatable Bonds 5.33689
Ring Bonds 4.84084
Total Torsion 10.17773
Nonbonded
vdW Repulsion 48.73186
vdW Attraction -32.04831
Net vdW 16.68355
Electrostatic -0.89023
RMS gradient = 1.78E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #6 12 22 0 1.795 1.750 0.045 0.408 3.056
S1 #2 C2 #7 15 22 0 1.777 1.727 0.050 0.612 3.802
S1 #2 C7 #12 15 1 0 1.844 1.805 0.039 0.289 2.893
O2 #3 C5 #10 6 3 0 1.360 1.355 0.005 0.010 5.801
O2 #3 C6 #11 6 1 0 1.428 1.418 0.010 0.038 5.047
O1 #4 C5 #10 7 3 0 1.223 1.222 0.001 0.000 12.950
N1 #5 C4 #9 42 4 0 1.160 1.160 0.000 0.000 16.582
C1 #6 C2 #7 22 22 0 1.537 1.499 0.038 0.374 3.969
C1 #6 C3 #8 22 22 0 1.513 1.499 0.014 0.056 3.969
C1 #6 C5 #10 22 3 0 1.493 1.465 0.028 0.252 4.593
C2 #7 C3 #8 22 22 0 1.524 1.499 0.025 0.170 3.969
C2 #7 C4 #9 22 4 0 1.450 1.426 0.024 0.212 5.400
C3 #8 H31 #28 22 5 0 1.085 1.082 0.003 0.003 5.191
C3 #8 H32 #29 22 5 0 1.086 1.082 0.004 0.007 5.191
C6 #11 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #11 H62 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #11 H63 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #12 C8 #13 1 1 0 1.534 1.508 0.026 0.196 4.258
C7 #12 C9 #14 1 1 0 1.531 1.508 0.023 0.161 4.258
C7 #12 C10 #15 1 1 0 1.539 1.508 0.031 0.282 4.258
C8 #13 H81 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #13 H82 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #13 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #14 H91 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C9 #14 H92 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #14 H93 #24 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H101 #25 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H102 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H103 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
TOTAL BOND STRAIN ENERGY = 3.1010
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #2 C7 22 15 1 0 107.065 99.768 7.297 1.405 1.268
C5 O2 #3 C6 3 6 1 0 113.867 108.055 5.812 0.656 0.923
CL1 C1 #6 C2 12 22 22 0 120.462 117.971 2.491 0.124 0.925
CL1 C1 #6 C3 12 22 22 0 113.974 117.971 -3.997 0.333 0.925
CL1 C1 #6 C5 12 22 3 0 114.233 118.047 -3.814 0.304 0.930
C2 C1 #6 C3 22 22 22 3 59.955 60.000 -0.045 0.000 0.171
C2 C1 #6 C5 22 22 3 0 118.664 119.252 -0.588 0.007 0.861
C3 C1 #6 C5 22 22 3 0 118.691 119.252 -0.561 0.006 0.861
S1 C2 #7 C1 15 22 22 0 121.569 120.404 1.165 0.027 0.918
S1 C2 #7 C3 15 22 22 0 114.743 120.404 -5.661 0.670 0.918
S1 C2 #7 C4 15 22 4 0 116.269 120.455 -4.186 0.368 0.931
C1 C2 #7 C3 22 22 22 3 59.262 60.000 -0.738 0.002 0.171
C1 C2 #7 C4 22 22 4 0 117.435 118.890 -1.455 0.041 0.877
C3 C2 #7 C4 22 22 4 0 114.332 118.890 -4.558 0.412 0.877
C1 C3 #8 C2 22 22 22 3 60.783 60.000 0.783 0.002 0.171
C1 C3 #8 H31 22 22 5 0 118.425 117.875 0.550 0.004 0.583
C1 C3 #8 H32 22 22 5 0 117.922 117.875 0.047 0.000 0.583
C2 C3 #8 H31 22 22 5 0 119.258 117.875 1.383 0.024 0.583
C2 C3 #8 H32 22 22 5 0 119.091 117.875 1.216 0.019 0.583
H31 C3 #8 H32 5 22 5 0 112.379 114.938 -2.559 0.035 0.242
N1 C4 #9 C2 42 4 22 0 178.132 180.000 -1.868 0.036 0.472
O2 C5 #10 O1 6 3 7 0 126.111 124.425 1.686 0.071 1.155
O2 C5 #10 C1 6 3 22 0 111.589 110.826 0.763 0.016 1.276
O1 C5 #10 C1 7 3 22 0 122.299 121.851 0.448 0.005 1.093
O2 C6 #11 H61 6 1 5 0 108.032 108.577 -0.545 0.005 0.781
O2 C6 #11 H62 6 1 5 0 110.475 108.577 1.898 0.061 0.781
O2 C6 #11 H63 6 1 5 0 110.480 108.577 1.903 0.061 0.781
H61 C6 #11 H62 5 1 5 0 108.493 108.836 -0.343 0.001 0.516
H61 C6 #11 H63 5 1 5 0 108.466 108.836 -0.370 0.002 0.516
H62 C6 #11 H63 5 1 5 0 110.807 108.836 1.971 0.043 0.516
S1 C7 #12 C8 15 1 1 0 109.668 107.397 2.271 0.083 0.743
S1 C7 #12 C9 15 1 1 0 113.330 107.397 5.933 0.550 0.743
S1 C7 #12 C10 15 1 1 0 105.918 107.397 -1.479 0.036 0.743
C8 C7 #12 C9 1 1 1 0 110.428 109.608 0.820 0.012 0.851
C8 C7 #12 C10 1 1 1 0 108.646 109.608 -0.962 0.017 0.851
C9 C7 #12 C10 1 1 1 0 108.657 109.608 -0.951 0.017 0.851
C7 C8 #13 H81 1 1 5 0 111.842 110.549 1.293 0.023 0.636
C7 C8 #13 H82 1 1 5 0 110.592 110.549 0.043 0.000 0.636
C7 C8 #13 H83 1 1 5 0 112.330 110.549 1.781 0.044 0.636
H81 C8 #13 H82 5 1 5 0 107.036 108.836 -1.800 0.037 0.516
H81 C8 #13 H83 5 1 5 0 108.090 108.836 -0.746 0.006 0.516
H82 C8 #13 H83 5 1 5 0 106.669 108.836 -2.167 0.054 0.516
C7 C9 #14 H91 1 1 5 0 111.908 110.549 1.359 0.026 0.636
C7 C9 #14 H92 1 1 5 0 112.256 110.549 1.707 0.040 0.636
C7 C9 #14 H93 1 1 5 0 110.506 110.549 -0.043 0.000 0.636
H91 C9 #14 H92 5 1 5 0 108.669 108.836 -0.167 0.000 0.516
H91 C9 #14 H93 5 1 5 0 106.808 108.836 -2.028 0.047 0.516
H92 C9 #14 H93 5 1 5 0 106.398 108.836 -2.438 0.068 0.516
C7 C10 #15 H101 1 1 5 0 111.722 110.549 1.173 0.019 0.636
C7 C10 #15 H102 1 1 5 0 110.779 110.549 0.230 0.001 0.636
C7 C10 #15 H103 1 1 5 0 111.957 110.549 1.408 0.027 0.636
H101 C10 #15 H102 5 1 5 0 107.056 108.836 -1.780 0.036 0.516
H101 C10 #15 H103 5 1 5 0 108.119 108.836 -0.717 0.006 0.516
H102 C10 #15 H103 5 1 5 0 106.959 108.836 -1.877 0.040 0.516
TOTAL ANGLE STRAIN ENERGY = 5.9314
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #2 C7 22 15 1 0 107.065 7.297 0.050 0.273 0.300
C7 S1 #2 C2 1 15 22 0 107.065 7.297 0.039 0.213 0.300
C5 O2 #3 C6 3 6 1 0 113.867 5.812 0.005 0.018 0.252
C6 O2 #3 C5 1 6 3 0 113.867 5.812 0.010 -0.023 -0.153
CL1 C1 #6 C2 12 22 22 0 120.462 2.491 0.045 0.141 0.500
C2 C1 #6 CL1 22 22 12 0 120.462 2.491 0.038 0.071 0.300
CL1 C1 #6 C3 12 22 22 0 113.974 -3.997 0.045 -0.226 0.500
C3 C1 #6 CL1 22 22 12 0 113.974 -3.997 0.014 -0.043 0.300
CL1 C1 #6 C5 12 22 3 0 114.233 -3.814 0.045 -0.216 0.500
C5 C1 #6 CL1 3 22 12 0 114.233 -3.814 0.028 -0.082 0.300
C2 C1 #6 C5 22 22 3 0 118.664 -0.588 0.038 -0.017 0.300
C5 C1 #6 C2 3 22 22 0 118.664 -0.588 0.028 -0.013 0.300
C3 C1 #6 C5 22 22 3 0 118.691 -0.561 0.014 -0.006 0.300
C5 C1 #6 C3 3 22 22 0 118.691 -0.561 0.028 -0.012 0.300
S1 C2 #7 C1 15 22 22 0 121.569 1.165 0.050 0.073 0.500
C1 C2 #7 S1 22 22 15 0 121.569 1.165 0.038 0.033 0.300
S1 C2 #7 C3 15 22 22 0 114.743 -5.661 0.050 -0.353 0.500
C3 C2 #7 S1 22 22 15 0 114.743 -5.661 0.025 -0.107 0.300
S1 C2 #7 C4 15 22 4 0 116.269 -4.186 0.050 -0.261 0.500
C4 C2 #7 S1 4 22 15 0 116.269 -4.186 0.024 -0.075 0.300
C1 C2 #7 C4 22 22 4 0 117.435 -1.455 0.038 -0.041 0.300
C4 C2 #7 C1 4 22 22 0 117.435 -1.455 0.024 -0.026 0.300
C3 C2 #7 C4 22 22 4 0 114.332 -4.558 0.025 -0.086 0.300
C4 C2 #7 C3 4 22 22 0 114.332 -4.558 0.024 -0.082 0.300
C1 C3 #8 H31 22 22 5 0 118.425 0.550 0.014 0.002 0.108
H31 C3 #8 C1 5 22 22 0 118.425 0.550 0.003 0.001 0.181
C1 C3 #8 H32 22 22 5 0 117.922 0.047 0.014 0.000 0.108
H32 C3 #8 C1 5 22 22 0 117.922 0.047 0.004 0.000 0.181
C2 C3 #8 H31 22 22 5 0 119.258 1.383 0.025 0.009 0.108
H31 C3 #8 C2 5 22 22 0 119.258 1.383 0.003 0.002 0.181
C2 C3 #8 H32 22 22 5 0 119.091 1.216 0.025 0.008 0.108
H32 C3 #8 C2 5 22 22 0 119.091 1.216 0.004 0.002 0.181
H31 C3 #8 H32 5 22 5 0 112.379 -2.559 0.003 -0.005 0.254
H32 C3 #8 H31 5 22 5 0 112.379 -2.559 0.004 -0.007 0.254
O2 C5 #10 O1 6 3 7 0 126.111 1.686 0.005 0.010 0.494
O1 C5 #10 O2 7 3 6 0 126.111 1.686 0.001 0.002 0.578
O2 C5 #10 C1 6 3 22 0 111.589 0.763 0.005 0.003 0.300
C1 C5 #10 O2 22 3 6 0 111.589 0.763 0.028 0.016 0.300
O1 C5 #10 C1 7 3 22 0 122.299 0.448 0.001 0.000 0.300
C1 C5 #10 O1 22 3 7 0 122.299 0.448 0.028 0.010 0.300
O2 C6 #11 H61 6 1 5 0 108.032 -0.545 0.010 -0.006 0.436
H61 C6 #11 O2 5 1 6 0 108.032 -0.545 0.000 0.000 0.013
O2 C6 #11 H62 6 1 5 0 110.475 1.898 0.010 0.021 0.436
H62 C6 #11 O2 5 1 6 0 110.475 1.898 0.001 0.000 0.013
O2 C6 #11 H63 6 1 5 0 110.480 1.903 0.010 0.021 0.436
H63 C6 #11 O2 5 1 6 0 110.480 1.903 0.002 0.000 0.013
H61 C6 #11 H62 5 1 5 0 108.493 -0.343 0.000 0.000 0.115
H62 C6 #11 H61 5 1 5 0 108.493 -0.343 0.001 0.000 0.115
H61 C6 #11 H63 5 1 5 0 108.466 -0.370 0.000 0.000 0.115
H63 C6 #11 H61 5 1 5 0 108.466 -0.370 0.002 0.000 0.115
H62 C6 #11 H63 5 1 5 0 110.807 1.971 0.001 0.001 0.115
H63 C6 #11 H62 5 1 5 0 110.807 1.971 0.002 0.001 0.115
S1 C7 #12 C8 15 1 1 0 109.668 2.271 0.039 0.048 0.217
C8 C7 #12 S1 1 1 15 0 109.668 2.271 0.026 0.021 0.139
S1 C7 #12 C9 15 1 1 0 113.330 5.933 0.039 0.125 0.217
C9 C7 #12 S1 1 1 15 0 113.330 5.933 0.023 0.049 0.139
S1 C7 #12 C10 15 1 1 0 105.918 -1.479 0.039 -0.031 0.217
C10 C7 #12 S1 1 1 15 0 105.918 -1.479 0.031 -0.016 0.139
C8 C7 #12 C9 1 1 1 0 110.428 0.820 0.026 0.011 0.206
C9 C7 #12 C8 1 1 1 0 110.428 0.820 0.023 0.010 0.206
C8 C7 #12 C10 1 1 1 0 108.646 -0.962 0.026 -0.013 0.206
C10 C7 #12 C8 1 1 1 0 108.646 -0.962 0.031 -0.016 0.206
C9 C7 #12 C10 1 1 1 0 108.657 -0.951 0.023 -0.012 0.206
C10 C7 #12 C9 1 1 1 0 108.657 -0.951 0.031 -0.015 0.206
C7 C8 #13 H81 1 1 5 0 111.842 1.293 0.026 0.019 0.227
H81 C8 #13 C7 5 1 1 0 111.842 1.293 0.003 0.001 0.070
C7 C8 #13 H82 1 1 5 0 110.592 0.043 0.026 0.001 0.227
H82 C8 #13 C7 5 1 1 0 110.592 0.043 0.004 0.000 0.070
C7 C8 #13 H83 1 1 5 0 112.330 1.781 0.026 0.026 0.227
H83 C8 #13 C7 5 1 1 0 112.330 1.781 0.000 0.000 0.070
H81 C8 #13 H82 5 1 5 0 107.036 -1.800 0.003 -0.002 0.115
H82 C8 #13 H81 5 1 5 0 107.036 -1.800 0.004 -0.002 0.115
H81 C8 #13 H83 5 1 5 0 108.090 -0.746 0.003 -0.001 0.115
H83 C8 #13 H81 5 1 5 0 108.090 -0.746 0.000 0.000 0.115
H82 C8 #13 H83 5 1 5 0 106.669 -2.167 0.004 -0.002 0.115
H83 C8 #13 H82 5 1 5 0 106.669 -2.167 0.000 0.000 0.115
C7 C9 #14 H91 1 1 5 0 111.908 1.359 0.023 0.018 0.227
H91 C9 #14 C7 5 1 1 0 111.908 1.359 0.001 0.000 0.070
C7 C9 #14 H92 1 1 5 0 112.256 1.707 0.023 0.023 0.227
H92 C9 #14 C7 5 1 1 0 112.256 1.707 0.000 0.000 0.070
C7 C9 #14 H93 1 1 5 0 110.506 -0.043 0.023 -0.001 0.227
H93 C9 #14 C7 5 1 1 0 110.506 -0.043 0.004 0.000 0.070
H91 C9 #14 H92 5 1 5 0 108.669 -0.167 0.001 0.000 0.115
H92 C9 #14 H91 5 1 5 0 108.669 -0.167 0.000 0.000 0.115
H91 C9 #14 H93 5 1 5 0 106.808 -2.028 0.001 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115
H92 C9 #14 H93 5 1 5 0 106.398 -2.438 0.000 0.000 0.115
H93 C9 #14 H92 5 1 5 0 106.398 -2.438 0.004 -0.003 0.115
C7 C10 #15 H101 1 1 5 0 111.722 1.173 0.031 0.021 0.227
H101 C10 #15 C7 5 1 1 0 111.722 1.173 0.004 0.001 0.070
C7 C10 #15 H102 1 1 5 0 110.779 0.230 0.031 0.004 0.227
H102 C10 #15 C7 5 1 1 0 110.779 0.230 0.004 0.000 0.070
C7 C10 #15 H103 1 1 5 0 111.957 1.408 0.031 0.025 0.227
H103 C10 #15 C7 5 1 1 0 111.957 1.408 0.004 0.001 0.070
H101 C10 #15 H102 5 1 5 0 107.056 -1.780 0.004 -0.002 0.115
H102 C10 #15 H101 5 1 5 0 107.056 -1.780 0.004 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 108.119 -0.717 0.004 -0.001 0.115
H103 C10 #15 H101 5 1 5 0 108.119 -0.717 0.004 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 106.959 -1.877 0.004 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 106.959 -1.877 0.004 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4764
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C5 O1 C1 #6 6 3 7 22 -0.439 0.001 0.130
O2 C5 C1 O1 #4 6 3 22 7 0.381 0.000 0.130
O1 C5 C1 O2 #3 7 3 22 6 -0.419 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0015
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #6 C2 #7 S1 12 22 22 15 0 -0.103 0.236 0.000 0.000 0.236
CL1 C1 #6 C2 #7 C3 12 22 22 22 0 101.793 0.186 0.000 0.000 0.236
CL1 C1 #6 C2 #7 C4 12 22 22 4 0 -154.826 0.088 0.000 0.000 0.236
CL1 C1 #6 C3 #8 C2 12 22 22 22 0 -112.566 0.227 0.000 0.000 0.236
CL1 C1 #6 C3 #8 H31 12 22 22 5 0 -3.052 0.234 0.000 0.000 0.236
CL1 C1 #6 C3 #8 H32 12 22 22 5 0 137.918 0.188 0.000 0.000 0.236
CL1 C1 #6 C5 #10 O2 12 22 3 6 0 78.966 0.000 0.000 0.000 0.000
CL1 C1 #6 C5 #10 O1 12 22 3 7 0 -101.485 0.697 0.000 0.400 0.400
S1 C2 #7 C1 #6 C3 15 22 22 22 0 -101.897 0.187 0.000 0.000 0.236
S1 C2 #7 C1 #6 C5 15 22 22 3 0 149.689 0.120 0.000 0.000 0.236
S1 C2 #7 C3 #8 C1 15 22 22 22 0 113.366 0.229 0.000 0.000 0.236
S1 C2 #7 C3 #8 H31 15 22 22 5 0 5.196 0.232 0.000 0.000 0.236
S1 C2 #7 C3 #8 H32 15 22 22 5 0 -139.007 0.182 0.000 0.000 0.236
S1 C7 #12 C8 #13 H81 15 1 1 5 0 -54.528 0.483 1.142 -0.644 0.367
S1 C7 #12 C8 #13 H82 15 1 1 5 0 -173.723 0.006 1.142 -0.644 0.367
S1 C7 #12 C8 #13 H83 15 1 1 5 0 67.226 0.258 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H91 15 1 1 5 0 56.639 0.439 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H92 15 1 1 5 0 -65.867 0.277 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H93 15 1 1 5 0 175.531 0.003 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H101 15 1 1 5 0 -61.935 0.339 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H102 15 1 1 5 0 178.800 0.000 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H103 15 1 1 5 0 59.502 0.383 1.142 -0.644 0.367
O2 C5 #10 C1 #6 C2 6 3 22 22 0 -72.637 0.000 0.000 0.000 0.000
O2 C5 #10 C1 #6 C3 6 3 22 22 0 -142.071 0.000 0.000 0.000 0.000
O1 C5 #10 O2 #3 C6 7 3 6 1 0 -0.681 -0.252 0.682 7.184 -0.935
O1 C5 #10 C1 #6 C2 7 3 22 22 0 106.912 0.721 0.000 0.400 0.400
O1 C5 #10 C1 #6 C3 7 3 22 22 0 37.479 0.272 0.000 0.400 0.400
C1 C2 #7 S1 #2 C7 22 22 15 1 0 -93.448 0.198 0.000 0.000 0.336
C1 C2 #7 C3 #8 H31 22 22 22 5 0 -108.170 0.214 0.000 0.000 0.236
C1 C2 #7 C3 #8 H32 22 22 22 5 0 107.627 0.212 0.000 0.000 0.236
C1 C3 #8 C2 #7 C4 22 22 22 4 0 -108.627 0.216 0.000 0.000 0.236
C1 C5 #10 O2 #3 C6 22 3 6 1 0 178.847 0.002 0.000 5.500 0.000
C2 S1 #2 C7 #12 C8 22 15 1 1 0 -86.575 0.164 0.000 0.000 0.400
C2 S1 #2 C7 #12 C9 22 15 1 1 0 37.329 0.125 0.000 0.000 0.400
C2 S1 #2 C7 #12 C10 22 15 1 1 0 156.360 0.135 0.000 0.000 0.400
C2 C1 #6 C3 #8 H31 22 22 22 5 0 109.514 0.219 0.000 0.000 0.236
C2 C1 #6 C3 #8 H32 22 22 22 5 0 -109.516 0.219 0.000 0.000 0.236
C2 C3 #8 C1 #6 C5 22 22 22 3 0 108.370 0.215 0.000 0.000 0.236
C3 C1 #6 C2 #7 C4 22 22 22 4 0 103.380 0.194 0.000 0.000 0.236
C3 C2 #7 S1 #2 C7 22 22 15 1 0 -161.278 0.074 0.000 0.000 0.336
C3 C2 #7 C1 #6 C5 22 22 22 3 0 -108.414 0.215 0.000 0.000 0.236
C4 C2 #7 S1 #2 C7 4 22 15 1 0 61.552 0.001 0.000 0.000 0.336
C4 C2 #7 C1 #6 C5 4 22 22 3 0 -5.034 0.232 0.000 0.000 0.236
C4 C2 #7 C3 #8 H31 4 22 22 5 0 143.203 0.159 0.000 0.000 0.236
C4 C2 #7 C3 #8 H32 4 22 22 5 0 -1.000 0.236 0.000 0.000 0.236
C5 O2 #3 C6 #11 H61 3 6 1 5 0 -179.608 0.000 0.572 0.000 -0.304
C5 O2 #3 C6 #11 H62 3 6 1 5 0 61.862 0.420 0.572 0.000 -0.304
C5 O2 #3 C6 #11 H63 3 6 1 5 0 -61.109 0.424 0.572 0.000 -0.304
C5 C1 #6 C3 #8 H31 3 22 22 5 0 -142.116 0.165 0.000 0.000 0.236
C5 C1 #6 C3 #8 H32 3 22 22 5 0 -1.146 0.236 0.000 0.000 0.236
C8 C7 #12 C9 #14 H91 1 1 1 5 0 -179.874 0.000 0.639 -0.630 0.264
C8 C7 #12 C9 #14 H92 1 1 1 5 0 57.621 0.042 0.639 -0.630 0.264
C8 C7 #12 C9 #14 H93 1 1 1 5 0 -60.981 -0.007 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H101 1 1 1 5 0 -179.685 0.000 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H102 1 1 1 5 0 61.050 -0.008 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H103 1 1 1 5 0 -58.248 0.033 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H81 1 1 1 5 0 179.888 0.000 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H82 1 1 1 5 0 60.693 -0.003 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H83 1 1 1 5 0 -58.358 0.031 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H101 1 1 1 5 0 60.135 0.005 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H102 1 1 1 5 0 -59.131 0.019 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H103 1 1 1 5 0 -178.428 0.000 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H81 1 1 1 5 0 60.812 -0.005 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H82 1 1 1 5 0 -58.382 0.031 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H83 1 1 1 5 0 -177.433 0.000 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H91 1 1 1 5 0 -60.805 -0.005 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H92 1 1 1 5 0 176.690 0.000 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H93 1 1 1 5 0 58.087 0.035 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 10.1777
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
21.130 16.684 48.732 -32.048 -0.890 5.337
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #2 CL1 #1 3.377 1.708 4.040 -2.332 6.129 4.240 0.266
O2 #3 CL1 #1 3.308 0.167 0.894 -0.727 7.249 3.866 0.132
O2 #3 S1 #2 4.499 -0.088 0.030 -0.118 11.647 4.057 0.117
O1 #4 CL1 #1 3.569 -0.090 0.328 -0.418 8.917 3.845 0.128
N1 #5 S1 #2 3.766 -0.046 0.453 -0.499 13.488 4.162 0.130
N1 #5 O2 #3 3.640 -0.069 0.101 -0.170 21.558 3.742 0.071
N1 #5 O1 #4 4.116 -0.053 0.019 -0.072 25.309 3.717 0.070
C1 #6 N1 #5 3.573 -0.028 0.235 -0.263 -8.705 3.938 0.070
C2 #7 O2 #3 3.140 0.214 0.677 -0.463 -8.260 3.799 0.067
C2 #7 O1 #4 3.466 -0.037 0.192 -0.230 -9.933 3.776 0.066
C3 #8 O2 #3 3.662 -0.064 0.107 -0.171 5.770 3.799 0.067
C3 #8 O1 #4 2.985 0.477 1.081 -0.604 9.356 3.776 0.066
C3 #8 N1 #5 3.516 -0.006 0.285 -0.292 7.781 3.938 0.070
C4 #9 CL1 #1 4.166 -0.136 0.119 -0.255 -6.071 4.122 0.137
C4 #9 O2 #3 3.189 0.264 0.741 -0.477 -19.930 3.909 0.064
C4 #9 O1 #4 3.635 -0.047 0.145 -0.192 -23.222 3.889 0.062
C5 #10 S1 #2 4.191 -0.130 0.132 -0.262 -15.686 4.198 0.129
C5 #10 N1 #5 3.575 -0.028 0.234 -0.262 -36.745 3.938 0.070
C5 #10 C4 #9 2.923 1.798 2.946 -1.147 27.266 4.073 0.067
C6 #11 CL1 #1 4.579 -0.090 0.025 -0.115 -4.566 4.017 0.136
C6 #11 O1 #4 2.678 1.870 3.038 -1.168 -14.573 3.747 0.067
C6 #11 N1 #5 4.328 -0.053 0.019 -0.072 -11.832 3.914 0.070
C6 #11 C1 #6 3.667 -0.046 0.179 -0.224 4.264 3.961 0.068
C6 #11 C2 #7 4.441 -0.049 0.015 -0.064 5.093 3.961 0.068
C6 #11 C4 #9 4.201 -0.064 0.042 -0.106 9.888 4.053 0.067
C7 #12 CL1 #1 4.160 -0.130 0.086 -0.216 -4.123 4.017 0.136
C7 #12 N1 #5 4.105 -0.064 0.038 -0.102 -10.241 3.914 0.070
C7 #12 C1 #6 3.853 -0.066 0.096 -0.162 3.336 3.961 0.068
C7 #12 C3 #8 4.287 -0.056 0.024 -0.081 -2.642 3.961 0.068
C7 #12 C4 #9 3.372 0.183 0.624 -0.442 7.567 4.053 0.067
C8 #13 N1 #5 3.805 -0.068 0.100 -0.168 0.000 3.914 0.070
C8 #13 C2 #7 3.603 -0.030 0.222 -0.251 0.000 3.961 0.068
C8 #13 C4 #9 3.467 0.084 0.453 -0.369 0.000 4.053 0.067
C9 #14 CL1 #1 3.766 -0.108 0.306 -0.414 0.000 4.017 0.136
C9 #14 O2 #3 3.580 -0.060 0.131 -0.191 0.000 3.771 0.068
C9 #14 N1 #5 4.194 -0.060 0.029 -0.089 0.000 3.914 0.070
C9 #14 C1 #6 3.570 -0.019 0.248 -0.267 0.000 3.961 0.068
C9 #14 C2 #7 3.146 0.457 1.061 -0.605 0.000 3.961 0.068
C9 #14 C3 #8 4.503 -0.046 0.013 -0.058 0.000 3.961 0.068
C9 #14 C4 #9 3.531 0.038 0.366 -0.328 0.000 4.053 0.067
C9 #14 C5 #10 4.168 -0.062 0.035 -0.097 0.000 3.961 0.068
C10 #15 CL1 #1 4.769 -0.074 0.014 -0.088 0.000 4.017 0.136
C10 #15 C2 #7 4.177 -0.062 0.034 -0.096 0.000 3.961 0.068
H61 #16 C5 #10 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H62 #17 O1 #4 2.677 0.149 0.420 -0.271 0.000 3.280 0.036
H62 #17 C5 #10 2.640 0.634 1.066 -0.432 0.000 3.633 0.027
H63 #18 O1 #4 2.675 0.152 0.424 -0.272 0.000 3.280 0.036
H63 #18 C5 #10 2.635 0.650 1.088 -0.438 0.000 3.633 0.027
H81 #19 S1 #2 2.927 0.758 1.357 -0.599 0.000 3.929 0.044
H81 #19 C4 #9 3.917 -0.024 0.015 -0.039 0.000 3.763 0.025
H81 #19 C9 #14 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H81 #19 C10 #15 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H82 #20 S1 #2 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044
H82 #20 C9 #14 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #20 C10 #15 2.725 0.384 0.724 -0.340 0.000 3.599 0.028
H83 #21 S1 #2 3.047 0.436 0.899 -0.463 0.000 3.929 0.044
H83 #21 N1 #5 2.866 0.161 0.405 -0.244 0.000 3.563 0.030
H83 #21 C2 #7 3.332 -0.015 0.081 -0.097 0.000 3.633 0.027
H83 #21 C4 #9 2.781 0.473 0.828 -0.355 0.000 3.763 0.025
H83 #21 C9 #14 2.780 0.290 0.590 -0.299 0.000 3.599 0.028
H83 #21 C10 #15 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #22 CL1 #1 3.001 0.260 0.679 -0.419 0.000 3.713 0.053
H91 #22 S1 #2 3.022 0.489 0.977 -0.487 0.000 3.929 0.044
H91 #22 O2 #3 3.451 -0.033 0.022 -0.055 0.000 3.325 0.035
H91 #22 C1 #6 3.287 -0.010 0.096 -0.105 0.000 3.633 0.027
H91 #22 C2 #7 3.289 -0.010 0.095 -0.105 0.000 3.633 0.027
H91 #22 C4 #9 4.014 -0.022 0.011 -0.033 0.000 3.763 0.025
H91 #22 C8 #13 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H91 #22 C10 #15 2.762 0.319 0.631 -0.312 0.000 3.599 0.028
H92 #23 CL1 #1 3.834 -0.050 0.035 -0.085 0.000 3.713 0.053
H92 #23 S1 #2 3.106 0.323 0.731 -0.409 0.000 3.929 0.044
H92 #23 O2 #3 2.753 0.107 0.348 -0.241 0.000 3.325 0.035
H92 #23 N1 #5 3.380 -0.026 0.058 -0.084 0.000 3.563 0.030
H92 #23 C1 #6 3.202 0.006 0.131 -0.125 0.000 3.633 0.027
H92 #23 C2 #7 2.822 0.262 0.544 -0.282 0.000 3.633 0.027
H92 #23 C4 #9 2.865 0.318 0.611 -0.293 0.000 3.763 0.025
H92 #23 C5 #10 3.480 -0.025 0.047 -0.073 0.000 3.633 0.027
H92 #23 C6 #11 3.834 -0.025 0.012 -0.037 0.000 3.599 0.028
H92 #23 C8 #13 2.773 0.302 0.607 -0.304 0.000 3.599 0.028
H92 #23 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H92 #23 H82 #20 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022
H92 #23 H83 #21 2.587 0.013 0.119 -0.106 0.000 2.970 0.022
H93 #24 S1 #2 3.794 -0.042 0.069 -0.112 0.000 3.929 0.044
H93 #24 C8 #13 2.774 0.299 0.603 -0.303 0.000 3.599 0.028
H93 #24 C10 #15 2.720 0.395 0.739 -0.344 0.000 3.599 0.028
H93 #24 H82 #20 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H93 #24 H83 #21 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022
H101 #25 S1 #2 2.914 0.803 1.419 -0.616 0.000 3.929 0.044
H101 #25 C8 #13 3.471 -0.027 0.045 -0.071 0.000 3.599 0.028
H101 #25 C9 #14 2.757 0.328 0.643 -0.316 0.000 3.599 0.028
H101 #25 H91 #22 2.571 0.017 0.127 -0.110 0.000 2.970 0.022
H101 #25 H93 #24 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H102 #26 S1 #2 3.709 -0.037 0.092 -0.130 0.000 3.929 0.044
H102 #26 C8 #13 2.752 0.337 0.656 -0.320 0.000 3.599 0.028
H102 #26 C9 #14 2.735 0.367 0.700 -0.333 0.000 3.599 0.028
H102 #26 H81 #19 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H102 #26 H82 #20 2.523 0.034 0.159 -0.125 0.000 2.970 0.022
H102 #26 H91 #22 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H102 #26 H93 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H103 #27 S1 #2 2.894 0.873 1.517 -0.644 0.000 3.929 0.044
H103 #27 C8 #13 2.747 0.345 0.669 -0.323 0.000 3.599 0.028
H103 #27 C9 #14 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H103 #27 H81 #19 2.560 0.021 0.134 -0.114 0.000 2.970 0.022
H103 #27 H82 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H31 #28 CL1 #1 2.844 0.615 1.206 -0.592 -1.956 3.713 0.053
H31 #28 S1 #2 2.878 0.933 1.599 -0.666 -3.155 3.929 0.044
H31 #28 C4 #9 3.417 -0.010 0.084 -0.094 3.248 3.763 0.025
H31 #28 C5 #10 3.485 -0.025 0.047 -0.072 5.073 3.633 0.027
H32 #29 CL1 #1 3.677 -0.052 0.060 -0.112 -1.519 3.713 0.053
H32 #29 S1 #2 3.692 -0.036 0.097 -0.134 -2.469 3.929 0.044
H32 #29 O1 #4 2.748 0.084 0.313 -0.229 -6.766 3.280 0.036
H32 #29 N1 #5 3.427 -0.028 0.049 -0.077 -5.320 3.563 0.030
H32 #29 C4 #9 2.676 0.746 1.201 -0.454 4.131 3.763 0.025
H32 #29 C5 #10 2.761 0.358 0.683 -0.325 6.379 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CURZIY
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32
C1 #5 1 C3 #6 1 C4 #7 1 C5 #8 22
C6 #9 22 C7 #10 1 C9 #11 1 C8 #12 1
H1 #13 5 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5 H71 #18 5 H72 #19 5 H91 #20 5
H912 #21 5 H93 #22 5 H81 #23 5 H82 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 OR O2 #3 O2S O3 #4 O2S
C1 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR3R
C6 #9 CR3R C7 #10 CR C9 #11 CR C8 #12 CR
H1 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC
H912 #21 HC H93 #22 HC H81 #23 HC H82 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 O1 #2 -0.296 O2 #3 -0.650 O3 #4 -0.650
C1 #5 0.200 C3 #6 0.105 C4 #7 0.095 C5 #8 -0.047
C6 #9 -0.047 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000
H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.100
H6 #17 0.100 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000
H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
C1 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000
H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000
H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.43648
Bond Stretching 3.50217
Angle Bending 25.12535
Out-of-Plane Bending 0.00000
Stretch-Bend -1.98900
Bond Torsion
Rotatable Bonds -3.91386
Ring Bonds 1.61909
Total Torsion -2.29477
Nonbonded
vdW Repulsion 36.20585
vdW Attraction -23.45454
Net vdW 12.75131
Electrostatic 2.34142
RMS gradient = 1.40E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 O3 #4 18 32 0 1.449 1.450 -0.001 0.000 10.748
S1 #1 C1 #5 18 1 0 1.816 1.772 0.044 0.416 3.258
S1 #1 C3 #6 18 1 0 1.818 1.772 0.046 0.459 3.258
O1 #2 C5 #8 6 22 0 1.432 1.433 -0.001 0.000 4.556
O1 #2 C6 #9 6 22 0 1.434 1.433 0.001 0.000 4.556
C1 #5 C6 #9 1 22 0 1.512 1.482 0.030 0.262 4.286
C1 #5 C7 #10 1 1 0 1.543 1.508 0.035 0.346 4.258
C1 #5 H1 #13 1 5 0 1.088 1.093 -0.005 0.008 4.766
C3 #6 C4 #7 1 1 0 1.558 1.508 0.050 0.704 4.258
C3 #6 C8 #12 1 1 0 1.526 1.508 0.018 0.091 4.258
C3 #6 H3 #14 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #7 C5 #8 1 22 0 1.522 1.482 0.040 0.465 4.286
C4 #7 C7 #10 1 1 0 1.556 1.508 0.048 0.639 4.258
C4 #7 H4 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 C6 #9 22 22 0 1.493 1.499 -0.006 0.010 3.969
C5 #8 H5 #16 22 5 0 1.077 1.082 -0.005 0.008 5.191
C6 #9 H6 #17 22 5 0 1.078 1.082 -0.004 0.005 5.191
C7 #10 H71 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #10 H72 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #11 C8 #12 1 1 0 1.523 1.508 0.015 0.068 4.258
C9 #11 H91 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H912 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H93 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H81 #23 1 5 0 1.097 1.093 0.004 0.004 4.766
C8 #12 H82 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.5022
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 121.285 120.924 0.361 0.004 1.569
O2 S1 #1 C1 32 18 1 0 110.215 107.066 3.149 0.307 1.446
O2 S1 #1 C3 32 18 1 0 110.783 107.066 3.717 0.427 1.446
O3 S1 #1 C1 32 18 1 0 108.603 107.066 1.537 0.074 1.446
O3 S1 #1 C3 32 18 1 0 108.530 107.066 1.464 0.067 1.446
C1 S1 #1 C3 1 18 1 0 93.978 101.166 -7.188 1.463 1.230
C5 O1 #2 C6 22 6 22 3 62.794 58.680 4.114 0.087 0.242
S1 C1 #5 C6 18 1 22 0 102.493 101.125 1.368 0.052 1.283
S1 C1 #5 C7 18 1 1 0 101.574 109.315 -7.741 1.513 1.093
S1 C1 #5 H1 18 1 5 0 112.810 106.855 5.955 0.494 0.663
C6 C1 #5 C7 22 1 1 0 103.370 110.125 -6.755 1.048 1.001
C6 C1 #5 H1 22 1 5 0 117.024 110.380 6.644 0.570 0.618
C7 C1 #5 H1 1 1 5 0 117.415 110.549 6.866 0.626 0.636
S1 C3 #6 C4 18 1 1 0 102.350 109.315 -6.965 1.219 1.093
S1 C3 #6 C8 18 1 1 0 114.092 109.315 4.777 0.529 1.093
S1 C3 #6 H3 18 1 5 0 106.276 106.855 -0.579 0.005 0.663
C4 C3 #6 C8 1 1 1 0 115.019 109.608 5.411 0.526 0.851
C4 C3 #6 H3 1 1 5 0 108.378 110.549 -2.171 0.067 0.636
C8 C3 #6 H3 1 1 5 0 110.097 110.549 -0.452 0.003 0.636
C3 C4 #7 C5 1 1 22 0 110.155 110.125 0.030 0.000 1.001
C3 C4 #7 C7 1 1 1 0 102.987 109.608 -6.621 0.856 0.851
C3 C4 #7 H4 1 1 5 0 113.305 110.549 2.756 0.104 0.636
C5 C4 #7 C7 22 1 1 0 102.664 110.125 -7.461 1.285 1.001
C5 C4 #7 H4 22 1 5 0 113.148 110.380 2.768 0.102 0.618
C7 C4 #7 H4 1 1 5 0 113.641 110.549 3.092 0.130 0.636
O1 C5 #8 C4 6 22 1 0 117.359 113.545 3.814 0.366 1.179
O1 C5 #8 C6 6 22 22 3 58.662 60.711 -2.049 0.019 0.205
O1 C5 #8 H5 6 22 5 0 119.746 117.836 1.910 0.054 0.683
C4 C5 #8 C6 1 22 22 0 105.205 118.246 -13.041 3.543 0.871
C4 C5 #8 H5 1 22 5 0 118.684 111.788 6.896 0.599 0.604
C6 C5 #8 H5 22 22 5 0 122.065 117.875 4.190 0.218 0.583
O1 C6 #9 C1 6 22 1 0 116.786 113.545 3.241 0.265 1.179
O1 C6 #9 C5 6 22 22 3 58.544 60.711 -2.167 0.021 0.205
O1 C6 #9 H6 6 22 5 0 120.140 117.836 2.304 0.078 0.683
C1 C6 #9 C5 1 22 22 0 105.812 118.246 -12.434 3.208 0.871
C1 C6 #9 H6 1 22 5 0 118.548 111.788 6.760 0.577 0.604
C5 C6 #9 H6 22 22 5 0 122.077 117.875 4.202 0.219 0.583
C1 C7 #10 C4 1 1 1 0 96.106 109.608 -13.502 3.721 0.851
C1 C7 #10 H71 1 1 5 0 113.648 110.549 3.099 0.131 0.636
C1 C7 #10 H72 1 1 5 0 112.356 110.549 1.807 0.045 0.636
C4 C7 #10 H71 1 1 5 0 112.935 110.549 2.386 0.078 0.636
C4 C7 #10 H72 1 1 5 0 112.390 110.549 1.841 0.047 0.636
H71 C7 #10 H72 5 1 5 0 109.021 108.836 0.185 0.000 0.516
C8 C9 #11 H91 1 1 5 0 110.074 110.549 -0.475 0.003 0.636
C8 C9 #11 H912 1 1 5 0 110.962 110.549 0.413 0.002 0.636
C8 C9 #11 H93 1 1 5 0 111.614 110.549 1.065 0.016 0.636
H91 C9 #11 H912 5 1 5 0 107.931 108.836 -0.905 0.009 0.516
H91 C9 #11 H93 5 1 5 0 107.850 108.836 -0.986 0.011 0.516
H912 C9 #11 H93 5 1 5 0 108.279 108.836 -0.557 0.004 0.516
C3 C8 #12 C9 1 1 1 0 112.208 109.608 2.600 0.124 0.851
C3 C8 #12 H81 1 1 5 0 109.101 110.549 -1.448 0.030 0.636
C3 C8 #12 H82 1 1 5 0 111.471 110.549 0.922 0.012 0.636
C9 C8 #12 H81 1 1 5 0 108.235 110.549 -2.314 0.076 0.636
C9 C8 #12 H82 1 1 5 0 108.646 110.549 -1.903 0.051 0.636
H81 C8 #12 H82 5 1 5 0 106.997 108.836 -1.839 0.039 0.516
TOTAL ANGLE STRAIN ENERGY = 25.1253
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 121.285 0.361 -0.001 -0.001 0.404
O3 S1 #1 O2 32 18 32 0 121.285 0.361 -0.001 0.000 0.404
O2 S1 #1 C1 32 18 1 0 110.215 3.149 -0.001 -0.004 0.390
C1 S1 #1 O2 1 18 32 0 110.215 3.149 0.044 -0.032 -0.091
O2 S1 #1 C3 32 18 1 0 110.783 3.717 -0.001 -0.005 0.390
C3 S1 #1 O2 1 18 32 0 110.783 3.717 0.046 -0.039 -0.091
O3 S1 #1 C1 32 18 1 0 108.603 1.537 -0.001 -0.001 0.390
C1 S1 #1 O3 1 18 32 0 108.603 1.537 0.044 -0.015 -0.091
O3 S1 #1 C3 32 18 1 0 108.530 1.464 -0.001 -0.001 0.390
C3 S1 #1 O3 1 18 32 0 108.530 1.464 0.046 -0.015 -0.091
C1 S1 #1 C3 1 18 1 0 93.978 -7.188 0.044 -0.018 0.023
C3 S1 #1 C1 1 18 1 0 93.978 -7.188 0.046 -0.019 0.023
C5 O1 #2 C6 22 6 22 5 62.794 4.114 -0.001 -0.002 0.300
C6 O1 #2 C5 22 6 22 5 62.794 4.114 0.001 0.003 0.300
S1 C1 #5 C6 18 1 22 0 102.493 1.368 0.044 0.076 0.500
C6 C1 #5 S1 22 1 18 0 102.493 1.368 0.030 0.031 0.300
S1 C1 #5 C7 18 1 1 0 101.574 -7.741 0.044 -0.428 0.500
C7 C1 #5 S1 1 1 18 0 101.574 -7.741 0.035 -0.203 0.300
S1 C1 #5 H1 18 1 5 0 112.810 5.955 0.044 0.144 0.218
H1 C1 #5 S1 5 1 18 0 112.810 5.955 -0.005 -0.008 0.121
C6 C1 #5 C7 22 1 1 0 103.370 -6.755 0.030 -0.153 0.300
C7 C1 #5 C6 1 1 22 0 103.370 -6.755 0.035 -0.177 0.300
C6 C1 #5 H1 22 1 5 0 117.024 6.644 0.030 0.134 0.267
H1 C1 #5 C6 5 1 22 0 117.024 6.644 -0.005 -0.004 0.055
C7 C1 #5 H1 1 1 5 0 117.415 6.866 0.035 0.136 0.227
H1 C1 #5 C7 5 1 1 0 117.415 6.866 -0.005 -0.006 0.070
S1 C3 #6 C4 18 1 1 0 102.350 -6.965 0.046 -0.405 0.500
C4 C3 #6 S1 1 1 18 0 102.350 -6.965 0.050 -0.264 0.300
S1 C3 #6 C8 18 1 1 0 114.092 4.777 0.046 0.278 0.500
C8 C3 #6 S1 1 1 18 0 114.092 4.777 0.018 0.063 0.300
S1 C3 #6 H3 18 1 5 0 106.276 -0.579 0.046 -0.015 0.218
H3 C3 #6 S1 5 1 18 0 106.276 -0.579 0.005 -0.001 0.121
C4 C3 #6 C8 1 1 1 0 115.019 5.411 0.050 0.141 0.206
C8 C3 #6 C4 1 1 1 0 115.019 5.411 0.018 0.049 0.206
C4 C3 #6 H3 1 1 5 0 108.378 -2.171 0.050 -0.062 0.227
H3 C3 #6 C4 5 1 1 0 108.378 -2.171 0.005 -0.002 0.070
C8 C3 #6 H3 1 1 5 0 110.097 -0.452 0.018 -0.005 0.227
H3 C3 #6 C8 5 1 1 0 110.097 -0.452 0.005 0.000 0.070
C3 C4 #7 C5 1 1 22 0 110.155 0.030 0.050 0.001 0.300
C5 C4 #7 C3 22 1 1 0 110.155 0.030 0.040 0.001 0.300
C3 C4 #7 C7 1 1 1 0 102.987 -6.621 0.050 -0.173 0.206
C7 C4 #7 C3 1 1 1 0 102.987 -6.621 0.048 -0.164 0.206
C3 C4 #7 H4 1 1 5 0 113.305 2.756 0.050 0.079 0.227
H4 C4 #7 C3 5 1 1 0 113.305 2.756 0.000 0.000 0.070
C5 C4 #7 C7 22 1 1 0 102.664 -7.461 0.040 -0.227 0.300
C7 C4 #7 C5 1 1 22 0 102.664 -7.461 0.048 -0.269 0.300
C5 C4 #7 H4 22 1 5 0 113.148 2.768 0.040 0.075 0.267
H4 C4 #7 C5 5 1 22 0 113.148 2.768 0.000 0.000 0.055
C7 C4 #7 H4 1 1 5 0 113.641 3.092 0.048 0.084 0.227
H4 C4 #7 C7 5 1 1 0 113.641 3.092 0.000 0.000 0.070
O1 C5 #8 C4 6 22 1 0 117.359 3.814 -0.001 -0.002 0.300
C4 C5 #8 O1 1 22 6 0 117.359 3.814 0.040 0.116 0.300
O1 C5 #8 C6 6 22 22 5 58.662 -2.049 -0.001 0.001 0.300
C6 C5 #8 O1 22 22 6 5 58.662 -2.049 -0.006 0.009 0.300
O1 C5 #8 H5 6 22 5 0 119.746 1.910 -0.001 -0.001 0.300
H5 C5 #8 O1 5 22 6 0 119.746 1.910 -0.005 -0.002 0.100
C4 C5 #8 C6 1 22 22 0 105.205 -13.041 0.040 -0.264 0.199
C6 C5 #8 C4 22 22 1 0 105.205 -13.041 -0.006 0.007 0.039
C4 C5 #8 H5 1 22 5 0 118.684 6.896 0.040 0.047 0.067
H5 C5 #8 C4 5 22 1 0 118.684 6.896 -0.005 -0.014 0.174
C6 C5 #8 H5 22 22 5 0 122.065 4.190 -0.006 -0.007 0.108
H5 C5 #8 C6 5 22 22 0 122.065 4.190 -0.005 -0.009 0.181
O1 C6 #9 C1 6 22 1 0 116.786 3.241 0.001 0.002 0.300
C1 C6 #9 O1 1 22 6 0 116.786 3.241 0.030 0.073 0.300
O1 C6 #9 C5 6 22 22 5 58.544 -2.167 0.001 -0.002 0.300
C5 C6 #9 O1 22 22 6 5 58.544 -2.167 -0.006 0.009 0.300
O1 C6 #9 H6 6 22 5 0 120.140 2.304 0.001 0.002 0.300
H6 C6 #9 O1 5 22 6 0 120.140 2.304 -0.004 -0.002 0.100
C1 C6 #9 C5 1 22 22 0 105.812 -12.434 0.030 -0.187 0.199
C5 C6 #9 C1 22 22 1 0 105.812 -12.434 -0.006 0.007 0.039
C1 C6 #9 H6 1 22 5 0 118.548 6.760 0.030 0.034 0.067
H6 C6 #9 C1 5 22 1 0 118.548 6.760 -0.004 -0.011 0.174
C5 C6 #9 H6 22 22 5 0 122.077 4.202 -0.006 -0.007 0.108
H6 C6 #9 C5 5 22 22 0 122.077 4.202 -0.004 -0.007 0.181
C1 C7 #10 C4 1 1 1 0 96.106 -13.502 0.035 -0.243 0.206
C4 C7 #10 C1 1 1 1 0 96.106 -13.502 0.048 -0.335 0.206
C1 C7 #10 H71 1 1 5 0 113.648 3.099 0.035 0.061 0.227
H71 C7 #10 C1 5 1 1 0 113.648 3.099 0.002 0.001 0.070
C1 C7 #10 H72 1 1 5 0 112.356 1.807 0.035 0.036 0.227
H72 C7 #10 C1 5 1 1 0 112.356 1.807 0.002 0.001 0.070
C4 C7 #10 H71 1 1 5 0 112.935 2.386 0.048 0.065 0.227
H71 C7 #10 C4 5 1 1 0 112.935 2.386 0.002 0.001 0.070
C4 C7 #10 H72 1 1 5 0 112.390 1.841 0.048 0.050 0.227
H72 C7 #10 C4 5 1 1 0 112.390 1.841 0.002 0.001 0.070
H71 C7 #10 H72 5 1 5 0 109.021 0.185 0.002 0.000 0.115
H72 C7 #10 H71 5 1 5 0 109.021 0.185 0.002 0.000 0.115
C8 C9 #11 H91 1 1 5 0 110.074 -0.475 0.015 -0.004 0.227
H91 C9 #11 C8 5 1 1 0 110.074 -0.475 0.002 0.000 0.070
C8 C9 #11 H912 1 1 5 0 110.962 0.413 0.015 0.004 0.227
H912 C9 #11 C8 5 1 1 0 110.962 0.413 0.002 0.000 0.070
C8 C9 #11 H93 1 1 5 0 111.614 1.065 0.015 0.009 0.227
H93 C9 #11 C8 5 1 1 0 111.614 1.065 0.001 0.000 0.070
H91 C9 #11 H912 5 1 5 0 107.931 -0.905 0.002 0.000 0.115
H912 C9 #11 H91 5 1 5 0 107.931 -0.905 0.002 0.000 0.115
H91 C9 #11 H93 5 1 5 0 107.850 -0.986 0.002 0.000 0.115
H93 C9 #11 H91 5 1 5 0 107.850 -0.986 0.001 0.000 0.115
H912 C9 #11 H93 5 1 5 0 108.279 -0.557 0.002 0.000 0.115
H93 C9 #11 H912 5 1 5 0 108.279 -0.557 0.001 0.000 0.115
C3 C8 #12 C9 1 1 1 0 112.208 2.600 0.018 0.024 0.206
C9 C8 #12 C3 1 1 1 0 112.208 2.600 0.015 0.020 0.206
C3 C8 #12 H81 1 1 5 0 109.101 -1.448 0.018 -0.014 0.227
H81 C8 #12 C3 5 1 1 0 109.101 -1.448 0.004 -0.001 0.070
C3 C8 #12 H82 1 1 5 0 111.471 0.922 0.018 0.009 0.227
H82 C8 #12 C3 5 1 1 0 111.471 0.922 0.002 0.000 0.070
C9 C8 #12 H81 1 1 5 0 108.235 -2.314 0.015 -0.020 0.227
H81 C8 #12 C9 5 1 1 0 108.235 -2.314 0.004 -0.001 0.070
C9 C8 #12 H82 1 1 5 0 108.646 -1.903 0.015 -0.016 0.227
H82 C8 #12 C9 5 1 1 0 108.646 -1.903 0.002 -0.001 0.070
H81 C8 #12 H82 5 1 5 0 106.997 -1.839 0.004 -0.002 0.115
H82 C8 #12 H81 5 1 5 0 106.997 -1.839 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.9890
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #5 C6 #9 O1 18 1 22 6 0 137.177 0.191 0.000 0.000 0.236
S1 C1 #5 C6 #9 C5 18 1 22 22 0 74.861 0.034 0.000 0.000 0.236
S1 C1 #5 C6 #9 H6 18 1 22 5 0 -66.620 0.007 0.000 0.000 0.236
S1 C1 #5 C7 #10 C4 18 1 1 1 5 -58.116 -0.420 0.200 -0.800 1.500
S1 C1 #5 C7 #10 H71 18 1 1 5 0 60.223 0.000 0.000 0.000 0.300
S1 C1 #5 C7 #10 H72 18 1 1 5 0 -175.389 0.004 0.000 0.000 0.300
S1 C3 #6 C4 #7 C5 18 1 1 22 0 65.738 0.007 0.000 0.000 0.300
S1 C3 #6 C4 #7 C7 18 1 1 1 5 -43.186 0.071 0.200 -0.800 1.500
S1 C3 #6 C4 #7 H4 18 1 1 5 0 -166.378 0.037 0.000 0.000 0.300
S1 C3 #6 C8 #12 C9 18 1 1 1 0 72.229 0.030 0.000 0.000 0.300
S1 C3 #6 C8 #12 H81 18 1 1 5 0 -167.833 0.029 0.000 0.000 0.300
S1 C3 #6 C8 #12 H82 18 1 1 5 0 -49.888 0.021 0.000 0.000 0.300
O1 C5 #8 C4 #7 C3 6 22 1 1 0 -139.629 0.179 0.000 0.000 0.236
O1 C5 #8 C4 #7 C7 6 22 1 1 0 -30.492 0.115 0.000 0.000 0.236
O1 C5 #8 C4 #7 H4 6 22 1 5 0 92.400 0.133 0.000 0.000 0.236
O1 C5 #8 C6 #9 C1 6 22 22 1 0 112.076 0.226 0.000 0.000 0.236
O1 C5 #8 C6 #9 H6 6 22 22 5 0 -108.136 0.214 0.000 0.000 0.236
O1 C6 #9 C1 #5 C7 6 22 1 1 0 31.877 0.106 0.000 0.000 0.236
O1 C6 #9 C1 #5 H1 6 22 1 5 0 -98.853 0.171 0.000 0.000 0.236
O1 C6 #9 C5 #8 C4 6 22 22 1 0 -113.083 0.228 0.000 0.000 0.236
O1 C6 #9 C5 #8 H5 6 22 22 5 0 107.699 0.212 0.000 0.000 0.236
O2 S1 #1 C1 #5 C6 32 18 1 22 0 38.066 0.030 0.000 0.000 0.100
O2 S1 #1 C1 #5 C7 32 18 1 1 0 144.752 0.064 0.000 0.000 0.100
O2 S1 #1 C1 #5 H1 32 18 1 5 0 -88.664 0.765 0.000 0.585 0.388
O2 S1 #1 C3 #6 C4 32 18 1 1 0 -106.434 0.088 0.000 0.000 0.100
O2 S1 #1 C3 #6 C8 32 18 1 1 0 18.467 0.078 0.000 0.000 0.100
O2 S1 #1 C3 #6 H3 32 18 1 5 0 139.979 0.533 0.000 0.585 0.388
O3 S1 #1 C1 #5 C6 32 18 1 22 0 173.125 0.003 0.000 0.000 0.100
O3 S1 #1 C1 #5 C7 32 18 1 1 0 -80.188 0.025 0.000 0.000 0.100
O3 S1 #1 C1 #5 H1 32 18 1 5 0 46.395 0.354 0.000 0.585 0.388
O3 S1 #1 C3 #6 C4 32 18 1 1 0 118.085 0.100 0.000 0.000 0.100
O3 S1 #1 C3 #6 C8 32 18 1 1 0 -117.014 0.099 0.000 0.000 0.100
O3 S1 #1 C3 #6 H3 32 18 1 5 0 4.498 0.386 0.000 0.585 0.388
C1 S1 #1 C3 #6 C4 1 18 1 1 5 6.950 0.108 0.000 0.000 0.112
C1 S1 #1 C3 #6 C8 1 18 1 1 0 131.851 0.091 0.000 0.000 0.100
C1 S1 #1 C3 #6 H3 1 18 1 5 0 -106.637 0.000 0.000 0.000 0.000
C1 C6 #9 O1 #2 C5 1 22 6 22 0 -92.808 0.124 0.000 0.000 0.217
C1 C6 #9 C5 #8 C4 1 22 22 1 5 -1.008 0.236 0.000 0.000 0.236
C1 C6 #9 C5 #8 H5 1 22 22 5 0 -140.226 0.176 0.000 0.000 0.236
C1 C7 #10 C4 #7 C3 1 1 1 1 5 66.166 -0.327 0.144 -0.547 1.126
C1 C7 #10 C4 #7 C5 1 1 1 22 5 -48.306 -0.143 0.200 -0.800 1.500
C1 C7 #10 C4 #7 H4 1 1 1 5 0 -170.866 0.003 0.639 -0.630 0.264
C3 S1 #1 C1 #5 C6 1 18 1 22 0 -75.803 0.016 0.000 0.000 0.100
C3 S1 #1 C1 #5 C7 1 18 1 1 5 30.884 0.053 0.000 0.000 0.112
C3 S1 #1 C1 #5 H1 1 18 1 5 0 157.467 0.000 0.000 0.000 0.000
C3 C4 #7 C5 #8 C6 1 1 22 22 0 -77.417 0.046 0.000 0.000 0.236
C3 C4 #7 C5 #8 H5 1 1 22 5 0 63.461 0.002 0.000 0.000 0.236
C3 C4 #7 C7 #10 H71 1 1 1 5 0 -52.735 0.123 0.639 -0.630 0.264
C3 C4 #7 C7 #10 H72 1 1 1 5 0 -176.589 0.000 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H91 1 1 1 5 0 177.948 0.000 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H912 1 1 1 5 0 58.540 0.028 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H93 1 1 1 5 0 -62.328 -0.025 0.639 -0.630 0.264
C4 C3 #6 C8 #12 C9 1 1 1 1 0 -169.915 0.044 0.103 0.681 0.332
C4 C3 #6 C8 #12 H81 1 1 1 5 0 -49.978 0.173 0.639 -0.630 0.264
C4 C3 #6 C8 #12 H82 1 1 1 5 0 67.967 -0.091 0.639 -0.630 0.264
C4 C5 #8 O1 #2 C6 1 22 6 22 0 91.758 0.118 0.000 0.000 0.217
C4 C5 #8 C6 #9 H6 1 22 22 5 0 138.781 0.183 0.000 0.000 0.236
C4 C7 #10 C1 #5 C6 1 1 1 22 5 47.883 -0.127 0.200 -0.800 1.500
C4 C7 #10 C1 #5 H1 1 1 1 5 0 178.379 0.000 0.639 -0.630 0.264
C5 O1 #2 C6 #9 H6 22 6 22 5 0 111.388 0.206 0.000 0.000 0.217
C5 C4 #7 C3 #6 C8 22 1 1 1 0 -58.549 0.000 0.000 0.000 0.300
C5 C4 #7 C3 #6 H3 22 1 1 5 0 177.766 0.001 0.000 0.000 0.300
C5 C4 #7 C7 #10 H71 22 1 1 5 0 -167.207 0.032 0.000 0.000 0.300
C5 C4 #7 C7 #10 H72 22 1 1 5 0 68.939 0.016 0.000 0.000 0.300
C5 C6 #9 C1 #5 C7 22 22 1 1 5 -30.439 0.115 0.000 0.000 0.236
C5 C6 #9 C1 #5 H1 22 22 1 5 0 -161.169 0.053 0.000 0.000 0.236
C6 O1 #2 C5 #8 H5 22 6 22 5 0 -111.587 0.207 0.000 0.000 0.217
C6 C1 #5 C7 #10 H71 22 1 1 5 0 166.222 0.037 0.000 0.000 0.300
C6 C1 #5 C7 #10 H72 22 1 1 5 0 -69.389 0.018 0.000 0.000 0.300
C6 C5 #8 C4 #7 C7 22 22 1 1 5 31.721 0.107 0.000 0.000 0.236
C6 C5 #8 C4 #7 H4 22 22 1 5 0 154.613 0.090 0.000 0.000 0.236
C7 C1 #5 C6 #9 H6 1 1 22 5 0 -171.921 0.010 0.000 0.000 0.236
C7 C4 #7 C3 #6 C8 1 1 1 1 0 -167.473 0.068 0.103 0.681 0.332
C7 C4 #7 C3 #6 H3 1 1 1 5 0 68.842 -0.099 0.639 -0.630 0.264
C7 C4 #7 C5 #8 H5 1 1 22 5 0 172.598 0.009 0.000 0.000 0.236
C9 C8 #12 C3 #6 H3 1 1 1 5 0 -47.146 0.227 0.639 -0.630 0.264
C8 C3 #6 C4 #7 H4 1 1 1 5 0 69.335 -0.104 0.639 -0.630 0.264
H1 C1 #5 C6 #9 H6 5 1 22 5 0 57.349 0.001 0.000 0.000 0.236
H1 C1 #5 C7 #10 H71 5 1 1 5 0 -63.282 -0.898 0.284 -1.386 0.314
H1 C1 #5 C7 #10 H72 5 1 1 5 0 61.106 -0.852 0.284 -1.386 0.314
H3 C3 #6 C4 #7 H4 5 1 1 5 0 -54.350 -0.684 0.284 -1.386 0.314
H3 C3 #6 C8 #12 H81 5 1 1 5 0 72.791 -1.047 0.284 -1.386 0.314
H3 C3 #6 C8 #12 H82 5 1 1 5 0 -169.264 -0.021 0.284 -1.386 0.314
H4 C4 #7 C5 #8 H5 5 1 22 5 0 -64.509 0.003 0.000 0.000 0.236
H4 C4 #7 C7 #10 H71 5 1 1 5 0 70.232 -1.015 0.284 -1.386 0.314
H4 C4 #7 C7 #10 H72 5 1 1 5 0 -53.621 -0.664 0.284 -1.386 0.314
H5 C5 #8 C6 #9 H6 5 22 22 5 0 -0.437 0.236 0.000 0.000 0.236
H91 C9 #11 C8 #12 H81 5 1 1 5 0 57.508 -0.766 0.284 -1.386 0.314
H91 C9 #11 C8 #12 H82 5 1 1 5 0 -58.340 -0.787 0.284 -1.386 0.314
H912 C9 #11 C8 #12 H81 5 1 1 5 0 -61.901 -0.869 0.284 -1.386 0.314
H912 C9 #11 C8 #12 H82 5 1 1 5 0 -177.748 -0.001 0.284 -1.386 0.314
H93 C9 #11 C8 #12 H81 5 1 1 5 0 177.232 -0.001 0.284 -1.386 0.314
H93 C9 #11 C8 #12 H82 5 1 1 5 0 61.384 -0.858 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.2948
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
11.179 12.751 36.206 -23.455 2.341 -3.914
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 3.824 -0.133 0.126 -0.259 -20.736 3.807 0.133
O2 #3 O1 #2 4.160 -0.047 0.011 -0.058 15.176 3.590 0.076
C3 #6 O1 #2 3.739 -0.068 0.076 -0.144 -2.047 3.771 0.068
C4 #7 O2 #3 3.525 -0.049 0.175 -0.224 -4.302 3.795 0.069
C4 #7 O3 #4 3.605 -0.061 0.132 -0.193 -4.207 3.795 0.069
C5 #8 S1 #1 3.037 1.725 3.307 -1.582 -4.132 3.990 0.135
C5 #8 O2 #3 3.366 0.018 0.331 -0.313 2.970 3.823 0.068
C5 #8 O3 #4 4.340 -0.046 0.013 -0.059 2.311 3.823 0.068
C6 #9 O2 #3 2.803 1.417 2.434 -1.017 2.667 3.823 0.068
C6 #9 O3 #4 3.858 -0.068 0.061 -0.129 1.947 3.823 0.068
C6 #9 C3 #6 3.050 0.733 1.470 -0.737 -0.397 3.961 0.068
C7 #10 O1 #2 2.637 2.427 3.795 -1.368 0.000 3.771 0.068
C7 #10 O2 #3 3.793 -0.069 0.070 -0.139 0.000 3.795 0.069
C7 #10 O3 #4 3.188 0.150 0.579 -0.429 0.000 3.795 0.069
C9 #11 S1 #1 3.376 0.203 0.972 -0.770 0.000 3.968 0.135
C9 #11 O2 #3 3.409 -0.015 0.263 -0.278 0.000 3.795 0.069
C9 #11 O3 #4 3.864 -0.068 0.055 -0.123 0.000 3.795 0.069
C9 #11 C4 #7 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068
C9 #11 C5 #8 4.513 -0.045 0.012 -0.058 0.000 3.961 0.068
C8 #12 O2 #3 2.988 0.534 1.185 -0.651 0.000 3.795 0.069
C8 #12 O3 #4 3.740 -0.069 0.083 -0.152 0.000 3.795 0.069
C8 #12 C1 #5 3.896 -0.068 0.078 -0.145 0.000 3.938 0.068
C8 #12 C5 #8 3.055 0.717 1.446 -0.729 0.000 3.961 0.068
C8 #12 C6 #9 3.832 -0.065 0.103 -0.168 0.000 3.961 0.068
C8 #12 C7 #10 3.850 -0.067 0.090 -0.157 0.000 3.938 0.068
H1 #13 O1 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035
H1 #13 O2 #3 3.208 -0.031 0.064 -0.095 0.000 3.368 0.034
H1 #13 O3 #4 2.878 0.045 0.237 -0.192 0.000 3.368 0.034
H1 #13 C3 #6 3.640 -0.028 0.024 -0.052 0.000 3.599 0.028
H1 #13 C4 #7 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028
H1 #13 C5 #8 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027
H3 #14 O2 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034
H3 #14 O3 #4 2.608 0.344 0.705 -0.362 0.000 3.368 0.034
H3 #14 C1 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H3 #14 C5 #8 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027
H3 #14 C7 #10 2.706 0.422 0.778 -0.356 0.000 3.599 0.028
H3 #14 C9 #11 2.686 0.465 0.838 -0.373 0.000 3.599 0.028
H4 #15 S1 #1 3.645 -0.054 0.054 -0.108 0.000 3.643 0.054
H4 #15 O1 #2 3.090 -0.025 0.089 -0.114 0.000 3.325 0.035
H4 #15 C1 #5 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028
H4 #15 C6 #9 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027
H4 #15 C8 #12 2.981 0.085 0.276 -0.191 0.000 3.599 0.028
H4 #15 H3 #14 2.517 0.037 0.164 -0.127 0.000 2.970 0.022
H5 #16 S1 #1 3.595 -0.054 0.064 -0.118 9.927 3.643 0.054
H5 #16 O2 #3 3.585 -0.030 0.015 -0.046 -5.938 3.368 0.034
H5 #16 C1 #5 3.336 -0.019 0.073 -0.092 1.473 3.599 0.028
H5 #16 C3 #6 2.904 0.143 0.369 -0.226 0.887 3.599 0.028
H5 #16 C7 #10 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H5 #16 C8 #12 2.864 0.182 0.429 -0.247 0.000 3.599 0.028
H5 #16 H4 #15 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022
H6 #17 S1 #1 2.927 0.300 0.749 -0.449 9.117 3.643 0.054
H6 #17 O2 #3 2.586 0.390 0.772 -0.382 -8.190 3.368 0.034
H6 #17 C3 #6 3.684 -0.027 0.021 -0.048 0.936 3.599 0.028
H6 #17 C4 #7 3.330 -0.019 0.074 -0.093 0.700 3.599 0.028
H6 #17 C7 #10 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028
H6 #17 H1 #13 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022
H6 #17 H5 #16 2.638 0.001 0.094 -0.093 0.927 2.970 0.022
H71 #18 S1 #1 2.811 0.569 1.151 -0.582 0.000 3.643 0.054
H71 #18 O3 #4 2.879 0.045 0.236 -0.191 0.000 3.368 0.034
H71 #18 C3 #6 2.629 0.610 1.039 -0.428 0.000 3.599 0.028
H71 #18 C5 #8 3.393 -0.021 0.065 -0.086 0.000 3.633 0.027
H71 #18 C6 #9 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027
H71 #18 H1 #13 2.690 -0.008 0.074 -0.082 0.000 2.970 0.022
H71 #18 H3 #14 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H71 #18 H4 #15 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H72 #19 S1 #1 3.631 -0.054 0.057 -0.111 0.000 3.643 0.054
H72 #19 O1 #2 2.453 0.680 1.186 -0.506 0.000 3.325 0.035
H72 #19 C3 #6 3.435 -0.025 0.051 -0.076 0.000 3.599 0.028
H72 #19 C5 #8 2.734 0.410 0.756 -0.346 0.000 3.633 0.027
H72 #19 C6 #9 2.734 0.410 0.756 -0.346 0.000 3.633 0.027
H72 #19 H1 #13 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H72 #19 H4 #15 2.577 0.016 0.124 -0.109 0.000 2.970 0.022
H91 #20 C3 #6 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H912 #21 S1 #1 3.796 -0.051 0.032 -0.083 0.000 3.643 0.054
H912 #21 C3 #6 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H912 #21 H3 #14 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H93 #22 S1 #1 3.021 0.160 0.526 -0.366 0.000 3.643 0.054
H93 #22 O2 #3 2.841 0.067 0.276 -0.209 0.000 3.368 0.034
H93 #22 O3 #4 3.357 -0.034 0.036 -0.070 0.000 3.368 0.034
H93 #22 C3 #6 2.821 0.233 0.505 -0.272 0.000 3.599 0.028
H93 #22 H3 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H81 #23 S1 #1 3.754 -0.052 0.037 -0.089 0.000 3.643 0.054
H81 #23 C4 #7 2.767 0.311 0.620 -0.309 0.000 3.599 0.028
H81 #23 C5 #8 3.283 -0.009 0.097 -0.106 0.000 3.633 0.027
H81 #23 H3 #14 2.573 0.017 0.127 -0.110 0.000 2.970 0.022
H81 #23 H4 #15 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H81 #23 H5 #16 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H81 #23 H91 #20 2.453 0.069 0.219 -0.149 0.000 2.970 0.022
H81 #23 H912 #21 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H81 #23 H93 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #24 S1 #1 2.956 0.250 0.672 -0.422 0.000 3.643 0.054
H82 #24 O2 #3 2.650 0.270 0.597 -0.327 0.000 3.368 0.034
H82 #24 C4 #7 2.939 0.114 0.324 -0.209 0.000 3.599 0.028
H82 #24 C5 #8 2.817 0.270 0.555 -0.286 0.000 3.633 0.027
H82 #24 C6 #9 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027
H82 #24 H3 #14 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H82 #24 H5 #16 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H82 #24 H91 #20 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H82 #24 H912 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H82 #24 H93 #22 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CUVFOO
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C2 #4 1
N1 #5 34 C3 #6 1 S1 #7 15 S2 #8 15
C4 #9 1 C5 #10 1 C6 #11 3 O3 #12 7
O4 #13 6 H1 #14 5 H2 #15 36 H3 #16 36
H4 #17 36 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 24
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C2 #4 CR
N1 #5 NR+ C3 #6 CR S1 #7 S S2 #8 S
C4 #9 CR C5 #10 CR C6 #11 COO O3 #12 O=CO
O4 #13 OC=O H1 #14 HC H2 #15 HNR+ H3 #16 HNR+
H4 #17 HNR+ H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HOCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.906 C2 #4 0.397
N1 #5 -0.853 C3 #6 0.230 S1 #7 -0.230 S2 #8 -0.230
C4 #9 0.230 C5 #10 0.061 C6 #11 0.659 O3 #12 -0.570
O4 #13 -0.650 H1 #14 0.000 H2 #15 0.450 H3 #16 0.450
H4 #17 0.450 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.500
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000
N1 #5 1.000 C3 #6 0.000 S1 #7 0.000 S2 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 O3 #12 0.000
O4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -43.92628
Bond Stretching 2.05559
Angle Bending 9.84165
Out-of-Plane Bending 0.09005
Stretch-Bend -0.17421
Bond Torsion
Rotatable Bonds -5.64385
Ring Bonds 0.00000
Total Torsion -5.64385
Nonbonded
vdW Repulsion 37.37138
vdW Attraction -22.48007
Net vdW 14.89131
Electrostatic -64.98681
RMS gradient = 1.67E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.248 1.261 -0.013 0.117 9.756
O2 #2 C1 #3 32 41 0 1.275 1.261 0.014 0.143 9.756
C1 #3 C2 #4 41 1 0 1.552 1.510 0.042 0.456 3.830
C2 #4 N1 #5 1 34 0 1.524 1.480 0.044 0.492 3.844
C2 #4 C3 #6 1 1 0 1.523 1.508 0.015 0.071 4.258
C2 #4 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
N1 #5 H2 #15 34 36 0 1.025 1.028 -0.003 0.004 6.163
N1 #5 H3 #16 34 36 0 1.052 1.028 0.024 0.241 6.163
N1 #5 H4 #17 34 36 0 1.018 1.028 -0.010 0.048 6.163
C3 #6 S1 #7 1 15 0 1.834 1.805 0.029 0.161 2.893
C3 #6 H5 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H6 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
S1 #7 S2 #8 15 15 0 2.056 2.050 0.006 0.005 2.531
S2 #8 C4 #9 15 1 0 1.837 1.805 0.032 0.196 2.893
C4 #9 C5 #10 1 1 0 1.521 1.508 0.013 0.054 4.258
C4 #9 H7 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #10 C6 #11 1 3 0 1.502 1.492 0.010 0.028 4.190
C5 #10 H9 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H10 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 O3 #12 3 7 0 1.220 1.222 -0.002 0.005 12.950
C6 #11 O4 #13 3 6 0 1.348 1.355 -0.007 0.021 5.801
O4 #13 H11 #24 6 24 0 0.979 0.981 -0.002 0.001 7.403
TOTAL BOND STRAIN ENERGY = 2.0556
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 132.776 130.600 2.176 0.121 1.181
O1 C1 #3 C2 32 41 1 0 118.194 114.689 3.505 0.318 1.209
O2 C1 #3 C2 32 41 1 0 109.004 114.689 -5.685 0.891 1.209
C1 C2 #4 N1 41 1 34 0 108.755 112.238 -3.483 0.286 1.048
C1 C2 #4 C3 41 1 1 0 113.461 98.422 15.039 1.464 0.330
C1 C2 #4 H1 41 1 5 0 107.060 108.904 -1.844 0.040 0.525
N1 C2 #4 C3 34 1 1 0 111.496 106.493 5.003 0.624 1.179
N1 C2 #4 H1 34 1 5 0 105.340 106.224 -0.884 0.015 0.872
C3 C2 #4 H1 1 1 5 0 110.320 110.549 -0.229 0.001 0.636
C2 N1 #5 H2 1 34 36 0 110.988 111.206 -0.218 0.001 0.576
C2 N1 #5 H3 1 34 36 0 100.266 111.206 -10.940 1.627 0.576
C2 N1 #5 H4 1 34 36 0 115.962 111.206 4.756 0.276 0.576
H2 N1 #5 H3 36 34 36 0 104.191 107.787 -3.596 0.168 0.578
H2 N1 #5 H4 36 34 36 0 114.075 107.787 6.288 0.479 0.578
H3 N1 #5 H4 36 34 36 0 109.769 107.787 1.982 0.049 0.578
C2 C3 #6 S1 1 1 15 0 111.717 107.397 4.320 0.295 0.743
C2 C3 #6 H5 1 1 5 0 110.193 110.549 -0.356 0.002 0.636
C2 C3 #6 H6 1 1 5 0 109.643 110.549 -0.906 0.012 0.636
S1 C3 #6 H5 15 1 5 0 110.647 109.609 1.038 0.014 0.576
S1 C3 #6 H6 15 1 5 0 107.118 109.609 -2.491 0.080 0.576
H5 C3 #6 H6 5 1 5 0 107.377 108.836 -1.459 0.024 0.516
C3 S1 #7 S2 1 15 15 0 102.457 100.316 2.141 0.136 1.377
S1 S2 #8 C4 15 15 1 0 103.893 100.316 3.577 0.377 1.377
S2 C4 #9 C5 15 1 1 0 113.786 107.397 6.389 0.635 0.743
S2 C4 #9 H7 15 1 5 0 108.932 109.609 -0.677 0.006 0.576
S2 C4 #9 H8 15 1 5 0 106.236 109.609 -3.373 0.147 0.576
C5 C4 #9 H7 1 1 5 0 111.308 110.549 0.759 0.008 0.636
C5 C4 #9 H8 1 1 5 0 109.943 110.549 -0.606 0.005 0.636
H7 C4 #9 H8 5 1 5 0 106.247 108.836 -2.589 0.077 0.516
C4 C5 #10 C6 1 1 3 0 109.966 107.517 2.449 0.100 0.777
C4 C5 #10 H9 1 1 5 0 110.927 110.549 0.378 0.002 0.636
C4 C5 #10 H10 1 1 5 0 110.916 110.549 0.367 0.002 0.636
C6 C5 #10 H9 3 1 5 0 107.713 108.385 -0.672 0.006 0.650
C6 C5 #10 H10 3 1 5 0 107.943 108.385 -0.442 0.003 0.650
H9 C5 #10 H10 5 1 5 0 109.272 108.836 0.436 0.002 0.516
C5 C6 #11 O3 1 3 7 0 127.330 124.410 2.920 0.172 0.938
C5 C6 #11 O4 1 3 6 0 112.051 109.716 2.335 0.123 1.043
O3 C6 #11 O4 7 3 6 0 120.555 124.425 -3.870 0.390 1.155
C6 O4 #13 H11 3 6 24 0 103.933 111.948 -8.015 0.867 0.583
TOTAL ANGLE STRAIN ENERGY = 9.8416
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 132.776 2.176 -0.013 -0.045 0.652
O2 C1 #3 O1 32 41 32 0 132.776 2.176 0.014 0.052 0.652
O1 C1 #3 C2 32 41 1 0 118.194 3.505 -0.013 -0.106 0.943
C2 C1 #3 O1 1 41 32 0 118.194 3.505 0.042 0.188 0.503
O2 C1 #3 C2 32 41 1 0 109.004 -5.685 0.014 -0.195 0.943
C2 C1 #3 O2 1 41 32 0 109.004 -5.685 0.042 -0.305 0.503
C1 C2 #4 N1 41 1 34 0 108.755 -3.483 0.042 -0.111 0.300
N1 C2 #4 C1 34 1 41 0 108.755 -3.483 0.044 -0.116 0.300
C1 C2 #4 C3 41 1 1 0 113.461 15.039 0.042 0.082 0.051
C3 C2 #4 C1 1 1 41 0 113.461 15.039 0.015 0.071 0.122
C1 C2 #4 H1 41 1 5 0 107.060 -1.844 0.042 -0.023 0.118
H1 C2 #4 C1 5 1 41 0 107.060 -1.844 0.003 -0.001 0.093
N1 C2 #4 C3 34 1 1 0 111.496 5.003 0.044 0.241 0.436
C3 C2 #4 N1 1 1 34 0 111.496 5.003 0.015 0.046 0.236
N1 C2 #4 H1 34 1 5 0 105.340 -0.884 0.044 -0.033 0.342
H1 C2 #4 N1 5 1 34 0 105.340 -0.884 0.003 0.000 -0.003
C3 C2 #4 H1 1 1 5 0 110.320 -0.229 0.015 -0.002 0.227
H1 C2 #4 C3 5 1 1 0 110.320 -0.229 0.003 0.000 0.070
C2 N1 #5 H2 1 34 36 0 110.988 -0.218 0.044 -0.004 0.160
H2 N1 #5 C2 36 34 1 0 110.988 -0.218 -0.003 0.000 -0.009
C2 N1 #5 H3 1 34 36 0 100.266 -10.940 0.044 -0.194 0.160
H3 N1 #5 C2 36 34 1 0 100.266 -10.940 0.024 0.006 -0.009
C2 N1 #5 H4 1 34 36 0 115.962 4.756 0.044 0.084 0.160
H4 N1 #5 C2 36 34 1 0 115.962 4.756 -0.010 0.001 -0.009
H2 N1 #5 H3 36 34 36 0 104.191 -3.596 -0.003 0.002 0.087
H3 N1 #5 H2 36 34 36 0 104.191 -3.596 0.024 -0.019 0.087
H2 N1 #5 H4 36 34 36 0 114.075 6.288 -0.003 -0.004 0.087
H4 N1 #5 H2 36 34 36 0 114.075 6.288 -0.010 -0.014 0.087
H3 N1 #5 H4 36 34 36 0 109.769 1.982 0.024 0.010 0.087
H4 N1 #5 H3 36 34 36 0 109.769 1.982 -0.010 -0.004 0.087
C2 C3 #6 S1 1 1 15 0 111.717 4.320 0.015 0.023 0.139
S1 C3 #6 C2 15 1 1 0 111.717 4.320 0.029 0.067 0.217
C2 C3 #6 H5 1 1 5 0 110.193 -0.356 0.015 -0.003 0.227
H5 C3 #6 C2 5 1 1 0 110.193 -0.356 0.001 0.000 0.070
C2 C3 #6 H6 1 1 5 0 109.643 -0.906 0.015 -0.008 0.227
H6 C3 #6 C2 5 1 1 0 109.643 -0.906 0.002 0.000 0.070
S1 C3 #6 H5 15 1 5 0 110.647 1.038 0.029 0.019 0.255
H5 C3 #6 S1 5 1 15 0 110.647 1.038 0.001 0.000 0.018
S1 C3 #6 H6 15 1 5 0 107.118 -2.491 0.029 -0.046 0.255
H6 C3 #6 S1 5 1 15 0 107.118 -2.491 0.002 0.000 0.018
H5 C3 #6 H6 5 1 5 0 107.377 -1.459 0.001 -0.001 0.115
H6 C3 #6 H5 5 1 5 0 107.377 -1.459 0.002 -0.001 0.115
C3 S1 #7 S2 1 15 15 0 102.457 2.141 0.029 0.002 0.012
S2 S1 #7 C3 15 15 1 0 102.457 2.141 0.006 0.007 0.238
S1 S2 #8 C4 15 15 1 0 103.893 3.577 0.006 0.012 0.238
C4 S2 #8 S1 1 15 15 0 103.893 3.577 0.032 0.003 0.012
S2 C4 #9 C5 15 1 1 0 113.786 6.389 0.032 0.110 0.217
C5 C4 #9 S2 1 1 15 0 113.786 6.389 0.013 0.030 0.139
S2 C4 #9 H7 15 1 5 0 108.932 -0.677 0.032 -0.014 0.255
H7 C4 #9 S2 5 1 15 0 108.932 -0.677 0.002 0.000 0.018
S2 C4 #9 H8 15 1 5 0 106.236 -3.373 0.032 -0.068 0.255
H8 C4 #9 S2 5 1 15 0 106.236 -3.373 0.003 0.000 0.018
C5 C4 #9 H7 1 1 5 0 111.308 0.759 0.013 0.006 0.227
H7 C4 #9 C5 5 1 1 0 111.308 0.759 0.002 0.000 0.070
C5 C4 #9 H8 1 1 5 0 109.943 -0.606 0.013 -0.005 0.227
H8 C4 #9 C5 5 1 1 0 109.943 -0.606 0.003 0.000 0.070
H7 C4 #9 H8 5 1 5 0 106.247 -2.589 0.002 -0.001 0.115
H8 C4 #9 H7 5 1 5 0 106.247 -2.589 0.003 -0.002 0.115
C4 C5 #10 C6 1 1 3 0 109.966 2.449 0.013 0.017 0.211
C6 C5 #10 C4 3 1 1 0 109.966 2.449 0.010 0.006 0.092
C4 C5 #10 H9 1 1 5 0 110.927 0.378 0.013 0.003 0.227
H9 C5 #10 C4 5 1 1 0 110.927 0.378 0.001 0.000 0.070
C4 C5 #10 H10 1 1 5 0 110.916 0.367 0.013 0.003 0.227
H10 C5 #10 C4 5 1 1 0 110.916 0.367 0.002 0.000 0.070
C6 C5 #10 H9 3 1 5 0 107.713 -0.672 0.010 -0.003 0.157
H9 C5 #10 C6 5 1 3 0 107.713 -0.672 0.001 0.000 0.115
C6 C5 #10 H10 3 1 5 0 107.943 -0.442 0.010 -0.002 0.157
H10 C5 #10 C6 5 1 3 0 107.943 -0.442 0.002 0.000 0.115
H9 C5 #10 H10 5 1 5 0 109.272 0.436 0.001 0.000 0.115
H10 C5 #10 H9 5 1 5 0 109.272 0.436 0.002 0.000 0.115
C5 C6 #11 O3 1 3 7 0 127.330 2.920 0.010 0.011 0.154
O3 C6 #11 C5 7 3 1 0 127.330 2.920 -0.002 -0.014 0.856
C5 C6 #11 O4 1 3 6 0 112.051 2.335 0.010 0.019 0.338
O4 C6 #11 C5 6 3 1 0 112.051 2.335 -0.007 -0.030 0.732
O3 C6 #11 O4 7 3 6 0 120.555 -3.870 -0.002 0.013 0.578
O4 C6 #11 O3 6 3 7 0 120.555 -3.870 -0.007 0.034 0.494
C6 O4 #13 H11 3 6 24 0 103.933 -8.015 -0.007 0.030 0.215
H11 O4 #13 C6 24 6 3 0 103.933 -8.015 -0.002 0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1742
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #4 32 41 32 1 -1.852 0.013 0.178
O1 C1 C2 O2 #2 32 41 1 32 1.542 0.009 0.178
O2 C1 C2 O1 #1 32 41 1 32 -1.437 0.008 0.178
C5 C6 O3 O4 #13 1 3 7 6 -2.723 0.023 0.141
C5 C6 O4 O3 #12 1 3 6 7 2.336 0.017 0.141
O3 C6 O4 C5 #10 7 3 6 1 -2.514 0.020 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0900
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C2 #4 N1 32 41 1 34 0 -162.556 0.054 0.000 0.600 0.000
O1 C1 #3 C2 #4 C3 32 41 1 1 0 -37.860 0.476 0.000 1.263 0.000
O1 C1 #3 C2 #4 H1 32 41 1 5 0 84.089 -0.037 0.000 0.000 -0.106
O2 C1 #3 C2 #4 N1 32 41 1 34 0 15.813 0.045 0.000 0.600 0.000
O2 C1 #3 C2 #4 C3 32 41 1 1 0 140.509 0.511 0.000 1.263 0.000
O2 C1 #3 C2 #4 H1 32 41 1 5 0 -97.542 -0.073 0.000 0.000 -0.106
C1 C2 #4 N1 #5 H2 41 1 34 36 0 89.652 0.123 0.000 0.000 0.250
C1 C2 #4 N1 #5 H3 41 1 34 36 0 -20.002 0.187 0.000 0.000 0.250
C1 C2 #4 N1 #5 H4 41 1 34 36 0 -138.069 0.198 0.000 0.000 0.250
C1 C2 #4 C3 #6 S1 41 1 1 15 0 -70.565 0.022 0.000 0.000 0.300
C1 C2 #4 C3 #6 H5 41 1 1 5 0 52.864 -0.005 0.000 0.000 -0.141
C1 C2 #4 C3 #6 H6 41 1 1 5 0 170.844 -0.008 0.000 0.000 -0.141
C2 C3 #6 S1 #7 S2 1 1 15 15 0 144.271 0.279 -1.438 0.263 0.501
N1 C2 #4 C3 #6 S1 34 1 1 15 0 52.639 0.011 0.000 0.000 0.300
N1 C2 #4 C3 #6 H5 34 1 1 5 0 176.068 0.001 0.692 -0.530 0.278
N1 C2 #4 C3 #6 H6 34 1 1 5 0 -65.953 0.052 0.692 -0.530 0.278
C3 C2 #4 N1 #5 H2 1 1 34 36 0 -36.194 0.064 0.000 0.000 0.187
C3 C2 #4 N1 #5 H3 1 1 34 36 0 -145.847 0.114 0.000 0.000 0.187
C3 C2 #4 N1 #5 H4 1 1 34 36 0 96.086 0.123 0.000 0.000 0.187
C3 S1 #7 S2 #8 C4 1 15 15 1 0 -74.961 -8.680 -1.663 -8.408 1.433
S1 C3 #6 C2 #4 H1 15 1 1 5 0 169.320 0.016 1.142 -0.644 0.367
S1 S2 #8 C4 #9 C5 15 15 1 1 0 -58.158 -0.907 -1.438 0.263 0.501
S1 S2 #8 C4 #9 H7 15 15 1 5 0 66.662 0.827 1.555 -0.323 0.456
S1 S2 #8 C4 #9 H8 15 15 1 5 0 -179.262 0.000 1.555 -0.323 0.456
S2 S1 #7 C3 #6 H5 15 15 1 5 0 21.100 1.791 1.555 -0.323 0.456
S2 S1 #7 C3 #6 H6 15 15 1 5 0 -95.644 0.676 1.555 -0.323 0.456
S2 C4 #9 C5 #10 C6 15 1 1 3 0 -176.109 0.003 0.000 0.000 0.300
S2 C4 #9 C5 #10 H9 15 1 1 5 0 64.846 0.292 1.142 -0.644 0.367
S2 C4 #9 C5 #10 H10 15 1 1 5 0 -56.785 0.436 1.142 -0.644 0.367
C4 C5 #10 C6 #11 O3 1 1 3 7 0 15.775 1.092 0.825 0.139 0.325
C4 C5 #10 C6 #11 O4 1 1 3 6 0 -167.163 0.004 -0.117 -0.333 0.202
C5 C6 #11 O4 #13 H11 1 3 6 24 0 175.624 0.021 -1.166 5.078 -0.545
C6 C5 #10 C4 #9 H7 3 1 1 5 0 60.353 -0.148 -0.256 0.058 0.000
C6 C5 #10 C4 #9 H8 3 1 1 5 0 -57.099 -0.157 -0.256 0.058 0.000
O3 C6 #11 C5 #10 H9 7 3 1 5 0 136.770 -0.318 0.659 -1.407 0.308
O3 C6 #11 C5 #10 H10 7 3 1 5 0 -105.350 -0.801 0.659 -1.407 0.308
O3 C6 #11 O4 #13 H11 7 3 6 24 0 -7.088 1.693 1.662 6.152 -0.058
O4 C6 #11 C5 #10 H9 6 3 1 5 0 -46.168 -0.283 0.000 -0.624 0.330
O4 C6 #11 C5 #10 H10 6 3 1 5 0 71.712 -0.532 0.000 -0.624 0.330
H1 C2 #4 N1 #5 H2 5 1 34 36 0 -155.866 0.090 0.000 0.000 0.259
H1 C2 #4 N1 #5 H3 5 1 34 36 0 94.480 0.160 0.000 0.000 0.259
H1 C2 #4 N1 #5 H4 5 1 34 36 0 -23.587 0.172 0.000 0.000 0.259
H1 C2 #4 C3 #6 H5 5 1 1 5 0 -67.251 -0.971 0.284 -1.386 0.314
H1 C2 #4 C3 #6 H6 5 1 1 5 0 50.728 -0.581 0.284 -1.386 0.314
H7 C4 #9 C5 #10 H9 5 1 1 5 0 -58.692 -0.796 0.284 -1.386 0.314
H7 C4 #9 C5 #10 H10 5 1 1 5 0 179.677 0.000 0.284 -1.386 0.314
H8 C4 #9 C5 #10 H9 5 1 1 5 0 -176.144 -0.003 0.284 -1.386 0.314
H8 C4 #9 C5 #10 H10 5 1 1 5 0 62.225 -0.876 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -5.6439
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-55.739 14.891 37.371 -22.480 -64.987 -5.644
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #5 O1 #1 3.640 -0.069 0.111 -0.180 51.813 3.767 0.072
N1 #5 O2 #2 2.496 4.463 6.510 -2.047 75.106 3.767 0.072
C3 #6 O1 #1 2.879 0.920 1.746 -0.826 -17.599 3.795 0.069
C3 #6 O2 #2 3.555 -0.054 0.157 -0.212 -14.302 3.795 0.069
S1 #7 O1 #1 3.653 -0.021 0.468 -0.489 18.562 4.075 0.120
S1 #7 O2 #2 4.024 -0.120 0.141 -0.261 16.871 4.075 0.120
S1 #7 C1 #3 3.357 0.775 1.881 -1.105 -15.234 4.198 0.129
S1 #7 N1 #5 3.099 2.232 3.989 -1.757 15.519 4.162 0.130
S2 #8 O1 #1 4.349 -0.105 0.052 -0.157 15.626 4.075 0.120
S2 #8 C1 #3 4.619 -0.101 0.037 -0.138 -14.820 4.198 0.129
S2 #8 C2 #4 4.326 -0.122 0.082 -0.205 -5.197 4.180 0.128
S2 #8 N1 #5 5.041 -0.063 0.010 -0.074 12.798 4.162 0.130
C4 #9 O1 #1 3.537 -0.051 0.167 -0.219 -19.164 3.795 0.069
C4 #9 C1 #3 4.230 -0.059 0.029 -0.088 16.169 3.961 0.068
C4 #9 C2 #4 4.535 -0.043 0.011 -0.054 6.614 3.938 0.068
C4 #9 C3 #6 3.618 -0.040 0.196 -0.235 3.592 3.938 0.068
C5 #10 O1 #1 3.564 -0.056 0.152 -0.208 -5.044 3.795 0.069
C5 #10 C1 #3 4.147 -0.063 0.038 -0.100 4.373 3.961 0.068
C5 #10 C3 #6 4.273 -0.056 0.023 -0.079 1.078 3.938 0.068
C5 #10 S1 #7 3.414 0.521 1.475 -0.955 -1.009 4.180 0.128
C6 #11 O1 #1 3.845 -0.068 0.063 -0.131 -50.563 3.823 0.068
C6 #11 S1 #7 4.793 -0.085 0.023 -0.108 -10.393 4.198 0.129
C6 #11 S2 #8 4.153 -0.129 0.148 -0.278 -8.980 4.198 0.129
O3 #12 S2 #8 4.634 -0.073 0.019 -0.091 9.294 4.040 0.113
O3 #12 C4 #9 2.818 1.000 1.843 -0.843 -11.386 3.747 0.067
O4 #13 C4 #9 3.671 -0.066 0.095 -0.162 -10.006 3.771 0.068
H1 #14 O1 #1 2.853 0.059 0.262 -0.203 0.000 3.368 0.034
H1 #14 O2 #2 2.850 0.061 0.265 -0.204 0.000 3.368 0.034
H1 #14 S1 #7 3.751 -0.040 0.080 -0.121 0.000 3.929 0.044
H2 #15 C1 #3 2.962 -0.007 0.125 -0.132 33.712 3.299 0.033
H2 #15 C3 #6 2.595 0.231 0.531 -0.300 9.745 3.276 0.033
H2 #15 S1 #7 2.525 -0.010 0.105 -0.115 -13.346 2.793 0.030
H2 #15 H1 #14 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021
H3 #16 O2 #2 1.775 0.551 0.888 -0.337 -73.712 2.494 0.019
H3 #16 C1 #3 2.293 1.247 1.931 -0.685 43.330 3.299 0.033
H3 #16 C3 #6 3.265 -0.033 0.034 -0.068 7.776 3.276 0.033
H3 #16 H1 #14 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021
H4 #17 C1 #3 3.331 -0.033 0.029 -0.061 30.034 3.299 0.033
H4 #17 C3 #6 3.084 -0.027 0.071 -0.098 8.225 3.276 0.033
H4 #17 H1 #14 2.299 0.072 0.222 -0.149 0.000 2.792 0.021
H5 #18 O1 #1 2.590 0.379 0.757 -0.378 0.000 3.368 0.034
H5 #18 C1 #3 2.768 0.345 0.665 -0.319 0.000 3.633 0.027
H5 #18 N1 #5 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030
H5 #18 S2 #8 2.887 0.901 1.555 -0.654 0.000 3.929 0.044
H5 #18 C4 #9 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H5 #18 H1 #14 2.550 0.024 0.141 -0.116 0.000 2.970 0.022
H6 #19 C1 #3 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027
H6 #19 N1 #5 2.808 0.226 0.505 -0.278 0.000 3.563 0.030
H6 #19 S2 #8 3.506 -0.004 0.183 -0.187 0.000 3.929 0.044
H6 #19 H1 #14 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H6 #19 H2 #15 2.896 -0.020 0.013 -0.033 0.000 2.792 0.021
H7 #20 O1 #1 2.790 0.104 0.338 -0.234 0.000 3.368 0.034
H7 #20 C1 #3 3.659 -0.027 0.025 -0.052 0.000 3.633 0.027
H7 #20 C3 #6 3.219 -0.004 0.113 -0.116 0.000 3.599 0.028
H7 #20 S1 #7 3.260 0.130 0.429 -0.299 0.000 3.929 0.044
H7 #20 C6 #11 2.743 0.392 0.730 -0.339 0.000 3.633 0.027
H7 #20 O3 #12 2.877 0.013 0.183 -0.170 0.000 3.280 0.036
H7 #20 H5 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H8 #21 S1 #7 4.030 -0.043 0.032 -0.075 0.000 3.929 0.044
H8 #21 C6 #11 2.697 0.489 0.866 -0.378 0.000 3.633 0.027
H8 #21 O3 #12 2.650 0.180 0.469 -0.289 0.000 3.280 0.036
H9 #22 O1 #1 2.957 0.012 0.173 -0.161 0.000 3.368 0.034
H9 #22 C1 #3 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027
H9 #22 C3 #6 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028
H9 #22 S1 #7 2.944 0.703 1.280 -0.577 0.000 3.929 0.044
H9 #22 S2 #8 3.074 0.381 0.818 -0.437 0.000 3.929 0.044
H9 #22 O3 #12 3.182 -0.035 0.053 -0.088 0.000 3.280 0.036
H9 #22 O4 #13 2.515 0.492 0.923 -0.431 0.000 3.325 0.035
H9 #22 H7 #20 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H9 #22 H8 #21 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #23 S1 #7 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044
H10 #23 S2 #8 3.005 0.533 1.039 -0.506 0.000 3.929 0.044
H10 #23 O3 #12 3.035 -0.024 0.096 -0.120 0.000 3.280 0.036
H10 #23 O4 #13 2.707 0.152 0.420 -0.268 0.000 3.325 0.035
H10 #23 H7 #20 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #23 H8 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022
H11 #24 C5 #10 3.177 -0.032 0.049 -0.081 2.354 3.276 0.033
H11 #24 O3 #12 2.210 -0.007 0.067 -0.073 -31.413 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CUVGAB
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6
O4 #5 6 C1 #6 1 C2 #7 1 C3 #8 1
C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 24
H3 #13 21 H4 #14 21 H21 #15 5 H22 #16 5
H31 #17 5 H32 #18 5 H51 #19 5 H52 #20 5
H53 #21 5 H61 #22 5 H62 #23 5 H63 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OR
O4 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR
C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOP
H3 #13 HOR H4 #14 HOR H21 #15 HC H22 #16 HC
H31 #17 HC H32 #18 HC H51 #19 HC H52 #20 HC
H53 #21 HC H61 #22 HC H62 #23 HC H63 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.971 O1 #2 -0.771 O2 #3 -0.700 O3 #4 -0.680
O4 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000
C4 #9 0.280 C5 #10 0.000 C6 #11 0.000 H1 #12 0.500
H3 #13 0.400 H4 #14 0.400 H21 #15 0.000 H22 #16 0.000
H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000
H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000
H3 #13 0.000 H4 #14 0.000 H21 #15 0.000 H22 #16 0.000
H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000
H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 78.85250
Bond Stretching 1.57979
Angle Bending 12.49731
Out-of-Plane Bending 0.00000
Stretch-Bend -0.48799
Bond Torsion
Rotatable Bonds -3.47291
Ring Bonds 6.18960
Total Torsion 2.71668
Nonbonded
vdW Repulsion 25.19179
vdW Attraction -18.88333
Net vdW 6.30847
Electrostatic 56.23825
RMS gradient = 1.98E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 6 0 1.617 1.630 -0.013 0.061 5.243
P1 #1 O2 #3 25 32 0 1.496 1.510 -0.014 0.120 8.296
P1 #1 C1 #6 25 1 0 1.817 1.810 0.007 0.010 2.980
P1 #1 C4 #9 25 1 0 1.817 1.810 0.007 0.011 2.980
O1 #2 H1 #12 6 24 0 0.980 0.981 -0.001 0.000 7.403
O3 #4 C1 #6 6 1 0 1.440 1.418 0.022 0.169 5.047
O3 #4 H3 #13 6 21 0 0.982 0.972 0.010 0.054 7.794
O4 #5 C4 #9 6 1 0 1.437 1.418 0.019 0.132 5.047
O4 #5 H4 #14 6 21 0 0.980 0.972 0.008 0.039 7.794
C1 #6 C2 #7 1 1 0 1.541 1.508 0.033 0.310 4.258
C1 #6 C5 #10 1 1 0 1.515 1.508 0.007 0.015 4.258
C2 #7 C3 #8 1 1 0 1.542 1.508 0.034 0.334 4.258
C2 #7 H21 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #7 H22 #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #8 C4 #9 1 1 0 1.540 1.508 0.032 0.289 4.258
C3 #8 H31 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #8 H32 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 C6 #11 1 1 0 1.516 1.508 0.008 0.018 4.258
C5 #10 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #10 H52 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H53 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #11 H61 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 H62 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 H63 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.5798
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 112.829 109.688 3.141 0.317 1.501
O1 P1 #1 C1 6 25 1 0 104.079 98.288 5.791 0.984 1.394
O1 P1 #1 C4 6 25 1 0 107.454 98.288 9.166 2.403 1.394
O2 P1 #1 C1 32 25 1 0 119.297 107.891 11.406 3.113 1.186
O2 P1 #1 C4 32 25 1 0 114.647 107.891 6.756 1.131 1.186
C1 P1 #1 C4 1 25 1 0 96.757 99.158 -2.401 0.138 1.072
P1 O1 #2 H1 25 6 24 0 113.154 118.533 -5.379 0.399 0.607
C1 O3 #4 H3 1 6 21 0 106.607 106.503 0.104 0.000 0.793
C4 O4 #5 H4 1 6 21 0 107.334 106.503 0.831 0.012 0.793
P1 C1 #6 O3 25 1 6 0 107.453 103.598 3.855 0.371 1.171
P1 C1 #6 C2 25 1 1 0 104.724 112.356 -7.632 1.080 0.803
P1 C1 #6 C5 25 1 1 0 114.756 112.356 2.400 0.100 0.803
O3 C1 #6 C2 6 1 1 0 108.361 108.133 0.228 0.001 0.992
O3 C1 #6 C5 6 1 1 0 108.452 108.133 0.319 0.002 0.992
C2 C1 #6 C5 1 1 1 0 112.802 109.608 3.194 0.186 0.851
C1 C2 #7 C3 1 1 1 0 106.733 109.608 -2.875 0.157 0.851
C1 C2 #7 H21 1 1 5 0 111.763 110.549 1.214 0.020 0.636
C1 C2 #7 H22 1 1 5 0 110.486 110.549 -0.063 0.000 0.636
C3 C2 #7 H21 1 1 5 0 110.187 110.549 -0.362 0.002 0.636
C3 C2 #7 H22 1 1 5 0 109.087 110.549 -1.462 0.030 0.636
H21 C2 #7 H22 5 1 5 0 108.552 108.836 -0.284 0.001 0.516
C2 C3 #8 C4 1 1 1 0 106.585 109.608 -3.023 0.174 0.851
C2 C3 #8 H31 1 1 5 0 109.145 110.549 -1.404 0.028 0.636
C2 C3 #8 H32 1 1 5 0 110.167 110.549 -0.382 0.002 0.636
C4 C3 #8 H31 1 1 5 0 110.518 110.549 -0.031 0.000 0.636
C4 C3 #8 H32 1 1 5 0 111.763 110.549 1.214 0.020 0.636
H31 C3 #8 H32 5 1 5 0 108.630 108.836 -0.206 0.000 0.516
P1 C4 #9 O4 25 1 6 0 106.717 103.598 3.119 0.244 1.171
P1 C4 #9 C3 25 1 1 0 104.689 112.356 -7.667 1.090 0.803
P1 C4 #9 C6 25 1 1 0 115.409 112.356 3.053 0.161 0.803
O4 C4 #9 C3 6 1 1 0 108.690 108.133 0.557 0.007 0.992
O4 C4 #9 C6 6 1 1 0 108.125 108.133 -0.008 0.000 0.992
C3 C4 #9 C6 1 1 1 0 112.885 109.608 3.277 0.196 0.851
C1 C5 #10 H51 1 1 5 0 110.323 110.549 -0.226 0.001 0.636
C1 C5 #10 H52 1 1 5 0 111.355 110.549 0.806 0.009 0.636
C1 C5 #10 H53 1 1 5 0 111.153 110.549 0.604 0.005 0.636
H51 C5 #10 H52 5 1 5 0 107.868 108.836 -0.968 0.011 0.516
H51 C5 #10 H53 5 1 5 0 107.058 108.836 -1.778 0.036 0.516
H52 C5 #10 H53 5 1 5 0 108.931 108.836 0.095 0.000 0.516
C4 C6 #11 H61 1 1 5 0 111.091 110.549 0.542 0.004 0.636
C4 C6 #11 H62 1 1 5 0 110.328 110.549 -0.221 0.001 0.636
C4 C6 #11 H63 1 1 5 0 111.552 110.549 1.003 0.014 0.636
H61 C6 #11 H62 5 1 5 0 107.061 108.836 -1.775 0.036 0.516
H61 C6 #11 H63 5 1 5 0 108.765 108.836 -0.071 0.000 0.516
H62 C6 #11 H63 5 1 5 0 107.884 108.836 -0.952 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 12.4973
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 112.829 3.141 -0.013 -0.030 0.300
O2 P1 #1 O1 32 25 6 0 112.829 3.141 -0.014 -0.033 0.300
O1 P1 #1 C1 6 25 1 0 104.079 5.791 -0.013 -0.055 0.300
C1 P1 #1 O1 1 25 6 0 104.079 5.791 0.007 0.030 0.300
O1 P1 #1 C4 6 25 1 0 107.454 9.166 -0.013 -0.087 0.300
C4 P1 #1 O1 1 25 6 0 107.454 9.166 0.007 0.050 0.300
O2 P1 #1 C1 32 25 1 0 119.297 11.406 -0.014 -0.120 0.300
C1 P1 #1 O2 1 25 32 0 119.297 11.406 0.007 0.058 0.300
O2 P1 #1 C4 32 25 1 0 114.647 6.756 -0.014 -0.071 0.300
C4 P1 #1 O2 1 25 32 0 114.647 6.756 0.007 0.037 0.300
C1 P1 #1 C4 1 25 1 0 96.757 -2.401 0.007 -0.012 0.300
C4 P1 #1 C1 1 25 1 0 96.757 -2.401 0.007 -0.013 0.300
P1 O1 #2 H1 25 6 24 0 113.154 -5.379 -0.013 0.060 0.350
H1 O1 #2 P1 24 6 25 0 113.154 -5.379 -0.001 0.001 0.050
C1 O3 #4 H3 1 6 21 0 106.607 0.104 0.022 0.001 0.256
H3 O3 #4 C1 21 6 1 0 106.607 0.104 0.010 0.000 0.143
C4 O4 #5 H4 1 6 21 0 107.334 0.831 0.019 0.010 0.256
H4 O4 #5 C4 21 6 1 0 107.334 0.831 0.008 0.002 0.143
P1 C1 #6 O3 25 1 6 0 107.453 3.855 0.007 0.033 0.500
O3 C1 #6 P1 6 1 25 0 107.453 3.855 0.022 0.064 0.300
P1 C1 #6 C2 25 1 1 0 104.724 -7.632 0.007 -0.065 0.500
C2 C1 #6 P1 1 1 25 0 104.724 -7.632 0.033 -0.189 0.300
P1 C1 #6 C5 25 1 1 0 114.756 2.400 0.007 0.020 0.500
C5 C1 #6 P1 1 1 25 0 114.756 2.400 0.007 0.013 0.300
O3 C1 #6 C2 6 1 1 0 108.361 0.228 0.022 0.005 0.417
C2 C1 #6 O3 1 1 6 0 108.361 0.228 0.033 0.003 0.173
O3 C1 #6 C5 6 1 1 0 108.452 0.319 0.022 0.007 0.417
C5 C1 #6 O3 1 1 6 0 108.452 0.319 0.007 0.001 0.173
C2 C1 #6 C5 1 1 1 0 112.802 3.194 0.033 0.054 0.206
C5 C1 #6 C2 1 1 1 0 112.802 3.194 0.007 0.012 0.206
C1 C2 #7 C3 1 1 1 0 106.733 -2.875 0.033 -0.049 0.206
C3 C2 #7 C1 1 1 1 0 106.733 -2.875 0.034 -0.051 0.206
C1 C2 #7 H21 1 1 5 0 111.763 1.214 0.033 0.023 0.227
H21 C2 #7 C1 5 1 1 0 111.763 1.214 0.002 0.000 0.070
C1 C2 #7 H22 1 1 5 0 110.486 -0.063 0.033 -0.001 0.227
H22 C2 #7 C1 5 1 1 0 110.486 -0.063 0.003 0.000 0.070
C3 C2 #7 H21 1 1 5 0 110.187 -0.362 0.034 -0.007 0.227
H21 C2 #7 C3 5 1 1 0 110.187 -0.362 0.002 0.000 0.070
C3 C2 #7 H22 1 1 5 0 109.087 -1.462 0.034 -0.028 0.227
H22 C2 #7 C3 5 1 1 0 109.087 -1.462 0.003 -0.001 0.070
H21 C2 #7 H22 5 1 5 0 108.552 -0.284 0.002 0.000 0.115
H22 C2 #7 H21 5 1 5 0 108.552 -0.284 0.003 0.000 0.115
C2 C3 #8 C4 1 1 1 0 106.585 -3.023 0.034 -0.053 0.206
C4 C3 #8 C2 1 1 1 0 106.585 -3.023 0.032 -0.050 0.206
C2 C3 #8 H31 1 1 5 0 109.145 -1.404 0.034 -0.027 0.227
H31 C3 #8 C2 5 1 1 0 109.145 -1.404 0.003 -0.001 0.070
C2 C3 #8 H32 1 1 5 0 110.167 -0.382 0.034 -0.007 0.227
H32 C3 #8 C2 5 1 1 0 110.167 -0.382 0.002 0.000 0.070
C4 C3 #8 H31 1 1 5 0 110.518 -0.031 0.032 -0.001 0.227
H31 C3 #8 C4 5 1 1 0 110.518 -0.031 0.003 0.000 0.070
C4 C3 #8 H32 1 1 5 0 111.763 1.214 0.032 0.022 0.227
H32 C3 #8 C4 5 1 1 0 111.763 1.214 0.002 0.000 0.070
H31 C3 #8 H32 5 1 5 0 108.630 -0.206 0.003 0.000 0.115
H32 C3 #8 H31 5 1 5 0 108.630 -0.206 0.002 0.000 0.115
P1 C4 #9 O4 25 1 6 0 106.717 3.119 0.007 0.028 0.500
O4 C4 #9 P1 6 1 25 0 106.717 3.119 0.019 0.046 0.300
P1 C4 #9 C3 25 1 1 0 104.689 -7.667 0.007 -0.070 0.500
C3 C4 #9 P1 1 1 25 0 104.689 -7.667 0.032 -0.183 0.300
P1 C4 #9 C6 25 1 1 0 115.409 3.053 0.007 0.028 0.500
C6 C4 #9 P1 1 1 25 0 115.409 3.053 0.008 0.018 0.300
O4 C4 #9 C3 6 1 1 0 108.690 0.557 0.019 0.011 0.417
C3 C4 #9 O4 1 1 6 0 108.690 0.557 0.032 0.008 0.173
O4 C4 #9 C6 6 1 1 0 108.125 -0.008 0.019 0.000 0.417
C6 C4 #9 O4 1 1 6 0 108.125 -0.008 0.008 0.000 0.173
C3 C4 #9 C6 1 1 1 0 112.885 3.277 0.032 0.054 0.206
C6 C4 #9 C3 1 1 1 0 112.885 3.277 0.008 0.013 0.206
C1 C5 #10 H51 1 1 5 0 110.323 -0.226 0.007 -0.001 0.227
H51 C5 #10 C1 5 1 1 0 110.323 -0.226 0.002 0.000 0.070
C1 C5 #10 H52 1 1 5 0 111.355 0.806 0.007 0.003 0.227
H52 C5 #10 C1 5 1 1 0 111.355 0.806 0.001 0.000 0.070
C1 C5 #10 H53 1 1 5 0 111.153 0.604 0.007 0.002 0.227
H53 C5 #10 C1 5 1 1 0 111.153 0.604 0.002 0.000 0.070
H51 C5 #10 H52 5 1 5 0 107.868 -0.968 0.002 -0.001 0.115
H52 C5 #10 H51 5 1 5 0 107.868 -0.968 0.001 0.000 0.115
H51 C5 #10 H53 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115
H53 C5 #10 H51 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115
H52 C5 #10 H53 5 1 5 0 108.931 0.095 0.001 0.000 0.115
H53 C5 #10 H52 5 1 5 0 108.931 0.095 0.002 0.000 0.115
C4 C6 #11 H61 1 1 5 0 111.091 0.542 0.008 0.002 0.227
H61 C6 #11 C4 5 1 1 0 111.091 0.542 0.002 0.000 0.070
C4 C6 #11 H62 1 1 5 0 110.328 -0.221 0.008 -0.001 0.227
H62 C6 #11 C4 5 1 1 0 110.328 -0.221 0.002 0.000 0.070
C4 C6 #11 H63 1 1 5 0 111.552 1.003 0.008 0.004 0.227
H63 C6 #11 C4 5 1 1 0 111.552 1.003 0.001 0.000 0.070
H61 C6 #11 H62 5 1 5 0 107.061 -1.775 0.002 -0.001 0.115
H62 C6 #11 H61 5 1 5 0 107.061 -1.775 0.002 -0.001 0.115
H61 C6 #11 H63 5 1 5 0 108.765 -0.071 0.002 0.000 0.115
H63 C6 #11 H61 5 1 5 0 108.765 -0.071 0.001 0.000 0.115
H62 C6 #11 H63 5 1 5 0 107.884 -0.952 0.002 -0.001 0.115
H63 C6 #11 H62 5 1 5 0 107.884 -0.952 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4880
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #6 O3 #4 H3 25 1 6 21 0 20.680 0.147 0.000 0.000 0.200
P1 C1 #6 C2 #7 C3 25 1 1 1 5 36.678 0.388 0.200 -0.800 1.500
P1 C1 #6 C2 #7 H21 25 1 1 5 0 157.211 0.093 0.000 0.000 0.295
P1 C1 #6 C2 #7 H22 25 1 1 5 0 -81.801 0.086 0.000 0.000 0.295
P1 C1 #6 C5 #10 H51 25 1 1 5 0 -60.583 0.000 0.000 0.000 0.295
P1 C1 #6 C5 #10 H52 25 1 1 5 0 59.161 0.000 0.000 0.000 0.295
P1 C1 #6 C5 #10 H53 25 1 1 5 0 -179.184 0.000 0.000 0.000 0.295
P1 C4 #9 O4 #5 H4 25 1 6 21 0 34.630 0.076 0.000 0.000 0.200
P1 C4 #9 C3 #8 C2 25 1 1 1 5 37.298 0.356 0.200 -0.800 1.500
P1 C4 #9 C3 #8 H31 25 1 1 5 0 -81.180 0.082 0.000 0.000 0.295
P1 C4 #9 C3 #8 H32 25 1 1 5 0 157.711 0.090 0.000 0.000 0.295
P1 C4 #9 C6 #11 H61 25 1 1 5 0 -177.218 0.002 0.000 0.000 0.295
P1 C4 #9 C6 #11 H62 25 1 1 5 0 -58.649 0.000 0.000 0.000 0.295
P1 C4 #9 C6 #11 H63 25 1 1 5 0 61.246 0.000 0.000 0.000 0.295
O1 P1 #1 C1 #6 O3 6 25 1 6 0 -7.882 0.287 0.000 0.000 0.300
O1 P1 #1 C1 #6 C2 6 25 1 1 0 -122.971 0.298 0.000 0.000 0.300
O1 P1 #1 C1 #6 C5 6 25 1 1 0 112.805 0.289 0.000 0.000 0.300
O1 P1 #1 C4 #9 O4 6 25 1 6 0 -151.716 0.137 0.000 0.000 0.300
O1 P1 #1 C4 #9 C3 6 25 1 1 0 93.157 0.175 0.000 0.000 0.300
O1 P1 #1 C4 #9 C6 6 25 1 1 0 -31.565 0.138 0.000 0.000 0.300
O2 P1 #1 O1 #2 H1 32 25 6 24 0 -41.803 -6.561 -5.891 -3.332 0.290
O2 P1 #1 C1 #6 O3 32 25 1 6 0 -134.707 0.258 0.000 0.000 0.300
O2 P1 #1 C1 #6 C2 32 25 1 1 0 110.203 0.458 0.000 0.288 0.218
O2 P1 #1 C1 #6 C5 32 25 1 1 0 -14.021 0.207 0.000 0.288 0.218
O2 P1 #1 C4 #9 O4 32 25 1 6 0 -25.436 0.186 0.000 0.000 0.300
O2 P1 #1 C4 #9 C3 32 25 1 1 0 -140.564 0.277 0.000 0.288 0.218
O2 P1 #1 C4 #9 C6 32 25 1 1 0 94.714 0.422 0.000 0.288 0.218
O3 C1 #6 P1 #1 C4 6 1 25 1 0 102.062 0.239 0.000 0.000 0.300
O3 C1 #6 C2 #7 C3 6 1 1 1 0 -77.775 1.357 -0.688 1.757 0.477
O3 C1 #6 C2 #7 H21 6 1 1 5 0 42.757 -0.020 -0.654 1.072 0.279
O3 C1 #6 C2 #7 H22 6 1 1 5 0 163.745 0.118 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H51 6 1 1 5 0 59.552 0.304 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H52 6 1 1 5 0 179.296 0.000 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H53 6 1 1 5 0 -59.050 0.293 -0.654 1.072 0.279
O4 C4 #9 P1 #1 C1 6 1 25 1 0 101.184 0.233 0.000 0.000 0.300
O4 C4 #9 C3 #8 C2 6 1 1 1 0 -76.442 1.319 -0.688 1.757 0.477
O4 C4 #9 C3 #8 H31 6 1 1 5 0 165.079 0.100 -0.654 1.072 0.279
O4 C4 #9 C3 #8 H32 6 1 1 5 0 43.970 0.001 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H61 6 1 1 5 0 -57.840 0.268 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H62 6 1 1 5 0 60.729 0.329 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H63 6 1 1 5 0 -179.376 0.000 -0.654 1.072 0.279
C1 P1 #1 O1 #2 H1 1 25 6 24 0 -172.567 0.024 0.000 0.000 0.650
C1 P1 #1 C4 #9 C3 1 25 1 1 5 -13.943 0.219 0.000 0.000 0.251
C1 P1 #1 C4 #9 C6 1 25 1 1 0 -138.665 0.091 0.000 -0.207 0.232
C1 C2 #7 C3 #8 C4 1 1 1 1 5 -49.005 -0.102 0.144 -0.547 1.126
C1 C2 #7 C3 #8 H31 1 1 1 5 0 70.369 -0.113 0.639 -0.630 0.264
C1 C2 #7 C3 #8 H32 1 1 1 5 0 -170.438 0.003 0.639 -0.630 0.264
C2 C1 #6 P1 #1 C4 1 1 25 1 5 -13.027 0.223 0.000 0.000 0.251
C2 C1 #6 O3 #4 H3 1 1 6 21 0 133.328 0.352 0.000 0.270 0.237
C2 C1 #6 C5 #10 H51 1 1 1 5 0 179.585 0.000 0.639 -0.630 0.264
C2 C1 #6 C5 #10 H52 1 1 1 5 0 -60.671 -0.003 0.639 -0.630 0.264
C2 C1 #6 C5 #10 H53 1 1 1 5 0 60.983 -0.007 0.639 -0.630 0.264
C2 C3 #8 C4 #9 C6 1 1 1 1 0 163.606 0.114 0.103 0.681 0.332
C3 C2 #7 C1 #6 C5 1 1 1 1 0 162.139 0.134 0.103 0.681 0.332
C3 C4 #9 O4 #5 H4 1 1 6 21 0 147.032 0.217 0.000 0.270 0.237
C3 C4 #9 C6 #11 H61 1 1 1 5 0 62.436 -0.027 0.639 -0.630 0.264
C3 C4 #9 C6 #11 H62 1 1 1 5 0 -178.995 0.000 0.639 -0.630 0.264
C3 C4 #9 C6 #11 H63 1 1 1 5 0 -59.100 0.020 0.639 -0.630 0.264
C4 P1 #1 O1 #2 H1 1 25 6 24 0 85.545 0.250 0.000 0.000 0.650
C4 P1 #1 C1 #6 C5 1 25 1 1 0 -137.252 0.092 0.000 -0.207 0.232
C4 C3 #8 C2 #7 H21 1 1 1 5 0 -170.541 0.003 0.639 -0.630 0.264
C4 C3 #8 C2 #7 H22 1 1 1 5 0 70.385 -0.113 0.639 -0.630 0.264
C5 C1 #6 O3 #4 H3 1 1 6 21 0 -103.906 0.452 0.000 0.270 0.237
C5 C1 #6 C2 #7 H21 1 1 1 5 0 -77.328 -0.159 0.639 -0.630 0.264
C5 C1 #6 C2 #7 H22 1 1 1 5 0 43.660 0.296 0.639 -0.630 0.264
C6 C4 #9 O4 #5 H4 1 1 6 21 0 -90.100 0.389 0.000 0.270 0.237
C6 C4 #9 C3 #8 H31 1 1 1 5 0 45.127 0.267 0.639 -0.630 0.264
C6 C4 #9 C3 #8 H32 1 1 1 5 0 -75.982 -0.153 0.639 -0.630 0.264
H21 C2 #7 C3 #8 H31 5 1 1 5 0 -51.167 -0.593 0.284 -1.386 0.314
H21 C2 #7 C3 #8 H32 5 1 1 5 0 68.026 -0.983 0.284 -1.386 0.314
H22 C2 #7 C3 #8 H31 5 1 1 5 0 -170.241 -0.018 0.284 -1.386 0.314
H22 C2 #7 C3 #8 H32 5 1 1 5 0 -51.048 -0.590 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.7167
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.074 6.308 25.192 -18.883 56.238 -3.473
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #2 2.657 1.257 2.268 -1.010 48.248 3.558 0.076
O3 #4 O2 #3 3.872 -0.064 0.029 -0.093 30.223 3.590 0.076
O4 #5 O1 #2 3.923 -0.059 0.021 -0.080 32.871 3.558 0.076
O4 #5 O2 #3 2.918 0.340 0.925 -0.585 39.949 3.590 0.076
C1 #6 O4 #5 3.477 -0.043 0.188 -0.231 -13.445 3.771 0.068
C2 #7 O1 #2 3.741 -0.068 0.075 -0.143 0.000 3.771 0.068
C2 #7 O2 #3 3.730 -0.069 0.086 -0.155 0.000 3.795 0.069
C2 #7 O4 #5 3.009 0.423 1.011 -0.588 0.000 3.771 0.068
C3 #8 O1 #2 3.479 -0.043 0.187 -0.230 0.000 3.771 0.068
C3 #8 O2 #3 3.900 -0.067 0.049 -0.115 0.000 3.795 0.069
C3 #8 O3 #4 3.023 0.388 0.959 -0.570 0.000 3.771 0.068
C4 #9 O3 #4 3.499 -0.047 0.174 -0.221 -13.361 3.771 0.068
C5 #10 O1 #2 3.758 -0.068 0.071 -0.139 0.000 3.771 0.068
C5 #10 O2 #3 3.201 0.134 0.552 -0.418 0.000 3.795 0.069
C5 #10 C3 #8 3.831 -0.066 0.096 -0.162 0.000 3.938 0.068
C5 #10 C4 #9 3.987 -0.067 0.058 -0.125 0.000 3.938 0.068
C6 #11 O1 #2 3.062 0.309 0.834 -0.526 0.000 3.771 0.068
C6 #11 O2 #3 3.686 -0.067 0.100 -0.167 0.000 3.795 0.069
C6 #11 C1 #6 4.004 -0.067 0.055 -0.122 0.000 3.938 0.068
C6 #11 C2 #7 3.834 -0.066 0.095 -0.162 0.000 3.938 0.068
H1 #12 C4 #9 3.173 -0.032 0.050 -0.081 10.819 3.276 0.033
H1 #12 C6 #11 3.103 -0.029 0.066 -0.094 0.000 3.276 0.033
H3 #13 P1 #1 2.443 0.731 1.463 -0.732 38.802 3.174 0.067
H3 #13 O1 #2 1.923 0.173 0.364 -0.191 -51.931 2.469 0.019
H3 #13 C2 #7 3.127 -0.030 0.060 -0.090 0.000 3.276 0.033
H3 #13 C3 #8 3.418 -0.031 0.019 -0.050 0.000 3.276 0.033
H3 #13 C4 #9 3.539 -0.028 0.012 -0.040 10.364 3.276 0.033
H3 #13 C5 #10 2.905 0.002 0.147 -0.145 0.000 3.276 0.033
H4 #14 P1 #1 2.509 0.486 1.103 -0.617 37.802 3.174 0.067
H4 #14 O2 #3 2.296 -0.011 0.053 -0.064 -39.638 2.494 0.019
H4 #14 C2 #7 3.562 -0.027 0.011 -0.038 0.000 3.276 0.033
H4 #14 C3 #8 3.199 -0.033 0.045 -0.077 0.000 3.276 0.033
H4 #14 C6 #11 2.793 0.047 0.234 -0.187 0.000 3.276 0.033
H21 #15 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061
H21 #15 O3 #4 2.574 0.354 0.726 -0.371 0.000 3.325 0.035
H21 #15 C4 #9 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H21 #15 C5 #10 2.964 0.096 0.295 -0.198 0.000 3.599 0.028
H22 #16 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061
H22 #16 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035
H22 #16 O4 #5 2.751 0.109 0.351 -0.242 0.000 3.325 0.035
H22 #16 C4 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H22 #16 C5 #10 2.690 0.456 0.825 -0.369 0.000 3.599 0.028
H31 #17 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061
H31 #17 O1 #2 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035
H31 #17 O3 #4 2.770 0.094 0.325 -0.231 0.000 3.325 0.035
H31 #17 O4 #5 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035
H31 #17 C1 #6 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H31 #17 C6 #11 2.701 0.432 0.792 -0.360 0.000 3.599 0.028
H31 #17 H21 #15 2.448 0.073 0.225 -0.152 0.000 2.970 0.022
H31 #17 H22 #16 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H32 #18 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061
H32 #18 O4 #5 2.586 0.331 0.691 -0.360 0.000 3.325 0.035
H32 #18 C1 #6 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028
H32 #18 C6 #11 2.953 0.103 0.306 -0.203 0.000 3.599 0.028
H32 #18 H21 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H32 #18 H22 #16 2.446 0.074 0.227 -0.152 0.000 2.970 0.022
H51 #19 P1 #1 3.028 0.021 0.304 -0.283 0.000 3.449 0.061
H51 #19 O1 #2 3.639 -0.028 0.011 -0.039 0.000 3.325 0.035
H51 #19 O2 #3 3.199 -0.030 0.066 -0.097 0.000 3.368 0.034
H51 #19 O3 #4 2.651 0.222 0.529 -0.307 0.000 3.325 0.035
H51 #19 C2 #7 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H51 #19 H3 #13 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021
H52 #20 P1 #1 3.031 0.019 0.300 -0.281 0.000 3.449 0.061
H52 #20 O2 #3 3.010 -0.004 0.140 -0.143 0.000 3.368 0.034
H52 #20 O3 #4 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035
H52 #20 C2 #7 2.818 0.237 0.511 -0.274 0.000 3.599 0.028
H52 #20 H22 #16 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H53 #21 P1 #1 3.777 -0.048 0.019 -0.067 0.000 3.449 0.061
H53 #21 O3 #4 2.659 0.211 0.511 -0.301 0.000 3.325 0.035
H53 #21 C2 #7 2.818 0.237 0.512 -0.274 0.000 3.599 0.028
H53 #21 H21 #15 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022
H53 #21 H22 #16 2.984 -0.022 0.020 -0.042 0.000 2.970 0.022
H61 #22 P1 #1 3.785 -0.048 0.018 -0.066 0.000 3.449 0.061
H61 #22 O4 #5 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H61 #22 C3 #8 2.830 0.222 0.489 -0.267 0.000 3.599 0.028
H61 #22 H31 #17 3.022 -0.021 0.017 -0.039 0.000 2.970 0.022
H61 #22 H32 #18 2.822 -0.019 0.041 -0.060 0.000 2.970 0.022
H62 #23 P1 #1 3.026 0.022 0.306 -0.284 0.000 3.449 0.061
H62 #23 O1 #2 3.189 -0.033 0.060 -0.093 0.000 3.325 0.035
H62 #23 O2 #3 3.483 -0.033 0.022 -0.055 0.000 3.368 0.034
H62 #23 O4 #5 2.653 0.219 0.524 -0.305 0.000 3.325 0.035
H62 #23 C3 #8 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H62 #23 H1 #12 2.913 -0.020 0.012 -0.032 0.000 2.792 0.021
H62 #23 H4 #14 2.690 -0.020 0.034 -0.054 0.000 2.792 0.021
H63 #24 P1 #1 3.066 0.001 0.262 -0.261 0.000 3.449 0.061
H63 #24 O1 #2 2.757 0.104 0.343 -0.239 0.000 3.325 0.035
H63 #24 O4 #5 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035
H63 #24 C3 #8 2.810 0.247 0.526 -0.279 0.000 3.599 0.028
H63 #24 H1 #12 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021
H63 #24 H31 #17 2.522 0.035 0.160 -0.125 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CUVJOS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 34 C3 #3 1 H11 #4 23
H21 #5 23 H12 #6 36 H22 #7 36 H13 #8 5
H23 #9 5 H33 #10 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 NR+ C3 #3 CR H11 #4 HNR
H21 #5 HNR H12 #6 HNR+ H22 #7 HNR+ H13 #8 HC
H23 #9 HC H33 #10 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.482 N2 #2 -0.641 C3 #3 0.503 H11 #4 0.360
H21 #5 0.360 H12 #6 0.450 H22 #7 0.450 H13 #8 0.000
H23 #9 0.000 H33 #10 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H11 #4 0.000
H21 #5 0.000 H12 #6 0.000 H22 #7 0.000 H13 #8 0.000
H23 #9 0.000 H33 #10 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 97.11218
Bond Stretching 0.80728
Angle Bending 1.87584
Out-of-Plane Bending 0.00000
Stretch-Bend 0.71259
Bond Torsion
Rotatable Bonds 0.04201
Ring Bonds 0.00000
Total Torsion 0.04201
Nonbonded
vdW Repulsion 3.73391
vdW Attraction -2.22565
Net vdW 1.50826
Electrostatic 92.16619
RMS gradient = 7.49E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 34 0 1.432 1.386 0.046 0.526 3.775
N1 #1 H11 #4 8 23 0 1.030 1.019 0.011 0.057 6.490
N1 #1 H21 #5 8 23 0 1.030 1.019 0.011 0.056 6.490
N2 #2 C3 #3 34 1 0 1.500 1.480 0.020 0.103 3.844
N2 #2 H12 #6 34 36 0 1.036 1.028 0.008 0.028 6.163
N2 #2 H22 #7 34 36 0 1.037 1.028 0.009 0.036 6.163
C3 #3 H13 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 H23 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 H33 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.8073
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 34 8 23 0 113.892 109.000 4.892 0.409 0.808
N2 N1 #1 H21 34 8 23 0 114.179 109.000 5.179 0.458 0.808
H11 N1 #1 H21 23 8 23 0 105.063 105.998 -0.935 0.011 0.595
N1 N2 #2 C3 8 34 1 0 109.376 106.399 2.977 0.253 1.330
N1 N2 #2 H12 8 34 36 0 112.771 109.753 3.018 0.156 0.796
N1 N2 #2 H22 8 34 36 0 110.774 109.753 1.021 0.018 0.796
C3 N2 #2 H12 1 34 36 0 109.782 111.206 -1.424 0.026 0.576
C3 N2 #2 H22 1 34 36 0 107.829 111.206 -3.377 0.147 0.576
H12 N2 #2 H22 36 34 36 0 106.158 107.787 -1.629 0.034 0.578
N2 C3 #3 H13 34 1 5 0 108.563 106.224 2.339 0.103 0.872
N2 C3 #3 H23 34 1 5 0 108.477 106.224 2.253 0.096 0.872
N2 C3 #3 H33 34 1 5 0 107.032 106.224 0.808 0.012 0.872
H13 C3 #3 H23 5 1 5 0 111.785 108.836 2.949 0.096 0.516
H13 C3 #3 H33 5 1 5 0 110.426 108.836 1.590 0.028 0.516
H23 C3 #3 H33 5 1 5 0 110.402 108.836 1.566 0.027 0.516
TOTAL ANGLE STRAIN ENERGY = 1.8758
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 34 8 23 0 113.892 4.892 0.046 0.170 0.300
H11 N1 #1 N2 23 8 34 0 113.892 4.892 0.011 0.014 0.100
N2 N1 #1 H21 34 8 23 0 114.179 5.179 0.046 0.180 0.300
H21 N1 #1 N2 23 8 34 0 114.179 5.179 0.011 0.014 0.100
H11 N1 #1 H21 23 8 23 0 105.063 -0.935 0.011 -0.005 0.190
H21 N1 #1 H11 23 8 23 0 105.063 -0.935 0.011 -0.005 0.190
N1 N2 #2 C3 8 34 1 0 109.376 2.977 0.046 0.103 0.300
C3 N2 #2 N1 1 34 8 0 109.376 2.977 0.020 0.044 0.300
N1 N2 #2 H12 8 34 36 0 112.771 3.018 0.046 0.105 0.300
H12 N2 #2 N1 36 34 8 0 112.771 3.018 0.008 0.006 0.100
N1 N2 #2 H22 8 34 36 0 110.774 1.021 0.046 0.035 0.300
H22 N2 #2 N1 36 34 8 0 110.774 1.021 0.009 0.002 0.100
C3 N2 #2 H12 1 34 36 0 109.782 -1.424 0.020 -0.011 0.160
H12 N2 #2 C3 36 34 1 0 109.782 -1.424 0.008 0.000 -0.009
C3 N2 #2 H22 1 34 36 0 107.829 -3.377 0.020 -0.027 0.160
H22 N2 #2 C3 36 34 1 0 107.829 -3.377 0.009 0.001 -0.009
H12 N2 #2 H22 36 34 36 0 106.158 -1.629 0.008 -0.003 0.087
H22 N2 #2 H12 36 34 36 0 106.158 -1.629 0.009 -0.003 0.087
N2 C3 #3 H13 34 1 5 0 108.563 2.339 0.020 0.040 0.342
H13 C3 #3 N2 5 1 34 0 108.563 2.339 0.000 0.000 -0.003
N2 C3 #3 H23 34 1 5 0 108.477 2.253 0.020 0.038 0.342
H23 C3 #3 N2 5 1 34 0 108.477 2.253 0.000 0.000 -0.003
N2 C3 #3 H33 34 1 5 0 107.032 0.808 0.020 0.014 0.342
H33 C3 #3 N2 5 1 34 0 107.032 0.808 -0.001 0.000 -0.003
H13 C3 #3 H23 5 1 5 0 111.785 2.949 0.000 0.000 0.115
H23 C3 #3 H13 5 1 5 0 111.785 2.949 0.000 0.000 0.115
H13 C3 #3 H33 5 1 5 0 110.426 1.590 0.000 0.000 0.115
H33 C3 #3 H13 5 1 5 0 110.426 1.590 -0.001 0.000 0.115
H23 C3 #3 H33 5 1 5 0 110.402 1.566 0.000 0.000 0.115
H33 C3 #3 H23 5 1 5 0 110.402 1.566 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7126
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 H11 H21 #5 34 8 23 23 -51.671 0.000 0.000
N2 N1 H21 H11 #4 34 8 23 23 51.833 0.000 0.000
H11 N1 H21 N2 #2 23 8 23 34 -47.967 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 H13 8 34 1 5 0 -59.546 0.000 0.000 0.000 0.250
N1 N2 #2 C3 #3 H23 8 34 1 5 0 62.121 0.001 0.000 0.000 0.250
N1 N2 #2 C3 #3 H33 8 34 1 5 0 -178.750 0.000 0.000 0.000 0.250
C3 N2 #2 N1 #1 H11 1 34 8 23 0 172.724 0.009 0.000 0.000 0.250
C3 N2 #2 N1 #1 H21 1 34 8 23 0 -66.582 0.007 0.000 0.000 0.250
H11 N1 #1 N2 #2 H12 23 8 34 36 0 -64.816 0.004 0.000 0.000 0.250
H11 N1 #1 N2 #2 H22 23 8 34 36 0 54.003 0.006 0.000 0.000 0.250
H21 N1 #1 N2 #2 H12 23 8 34 36 0 55.879 0.003 0.000 0.000 0.250
H21 N1 #1 N2 #2 H22 23 8 34 36 0 174.697 0.005 0.000 0.000 0.250
H12 N2 #2 C3 #3 H13 36 34 1 5 0 176.224 0.003 0.000 0.000 0.259
H12 N2 #2 C3 #3 H23 36 34 1 5 0 -62.108 0.001 0.000 0.000 0.259
H12 N2 #2 C3 #3 H33 36 34 1 5 0 57.020 0.002 0.000 0.000 0.259
H22 N2 #2 C3 #3 H13 36 34 1 5 0 60.989 0.000 0.000 0.000 0.259
H22 N2 #2 C3 #3 H23 36 34 1 5 0 -177.344 0.001 0.000 0.000 0.259
H22 N2 #2 C3 #3 H33 36 34 1 5 0 -58.215 0.001 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 0.0420
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
93.716 1.508 3.734 -2.226 92.166 0.042
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H11 #4 C3 #3 3.323 -0.033 0.028 -0.060 13.372 3.276 0.033
H21 #5 C3 #3 2.712 0.101 0.326 -0.225 16.325 3.276 0.033
H12 #6 H11 #4 2.469 -0.018 0.044 -0.063 16.014 2.614 0.022
H12 #6 H21 #5 2.424 -0.015 0.056 -0.071 16.311 2.614 0.022
H22 #7 H11 #4 2.381 -0.010 0.069 -0.079 16.596 2.614 0.022
H13 #8 N1 #1 2.622 0.774 1.258 -0.484 0.000 3.667 0.028
H13 #8 H22 #7 2.397 0.024 0.138 -0.114 0.000 2.792 0.021
H23 #9 N1 #1 2.642 0.710 1.172 -0.462 0.000 3.667 0.028
H23 #9 H21 #5 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021
H23 #9 H12 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H33 #10 N1 #1 3.317 -0.010 0.097 -0.107 0.000 3.667 0.028
H33 #10 H12 #6 2.376 0.032 0.153 -0.121 0.000 2.792 0.021
H33 #10 H22 #7 2.355 0.041 0.169 -0.128 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CUYRAP
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 O2 #2 7 O3 #3 6 O4 #4 6
C2 #5 63 C3 #6 64 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 63 C9 #12 64
C10 #13 3 C11 #14 1 C12 #15 1 C13 #16 1
H3 #17 5 H5 #18 5 H7 #19 5 H111 #20 5
H112 #21 5 H121 #22 5 H122 #23 5 H131 #24 5
H132 #25 5 H114 #26 5 H124 #27 5 H134 #28 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR O2 #2 O=CR O3 #3 OC=C O4 #4 OC=C
C2 #5 C5A C3 #6 C5B C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 C5A C9 #12 C5B
C10 #13 C=OR C11 #14 CR C12 #15 CR C13 #16 CR
H3 #17 HC H5 #18 HC H7 #19 HC H111 #20 HC
H112 #21 HC H121 #22 HC H122 #23 HC H131 #24 HC
H132 #25 HC H114 #26 HC H124 #27 HC H134 #28 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.280 O2 #2 -0.570 O3 #3 -0.363 O4 #4 -0.363
C2 #5 0.055 C3 #6 -0.150 C4 #7 0.083 C5 #8 -0.150
C6 #9 0.083 C7 #10 -0.150 C8 #11 0.140 C9 #12 0.000
C10 #13 0.594 C11 #14 0.061 C12 #15 0.280 C13 #16 0.280
H3 #17 0.150 H5 #18 0.150 H7 #19 0.150 H111 #20 0.000
H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000
H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
H3 #17 0.000 H5 #18 0.000 H7 #19 0.000 H111 #20 0.000
H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000
H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.42514
Bond Stretching 2.07526
Angle Bending 14.53497
Out-of-Plane Bending 0.00000
Stretch-Bend -0.54650
Bond Torsion
Rotatable Bonds 0.53775
Ring Bonds 0.00000
Total Torsion 0.53775
Nonbonded
vdW Repulsion 53.13105
vdW Attraction -26.73961
Net vdW 26.39144
Electrostatic 0.43221
RMS gradient = 2.50E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #5 59 63 0 1.369 1.360 0.009 0.036 5.787
O1 #1 C8 #11 59 63 0 1.360 1.360 0.000 0.000 5.787
O2 #2 C10 #13 7 3 0 1.231 1.222 0.009 0.080 12.950
O3 #3 C4 #7 6 37 0 1.368 1.376 -0.008 0.025 5.614
O3 #3 C12 #15 6 1 0 1.422 1.418 0.004 0.007 5.047
O4 #4 C6 #9 6 37 0 1.372 1.376 -0.004 0.007 5.614
O4 #4 C13 #16 6 1 0 1.423 1.418 0.005 0.010 5.047
C2 #5 C3 #6 63 64 0 1.383 1.377 0.006 0.019 7.118
C2 #5 C10 #13 63 3 1 1.449 1.423 0.026 0.261 5.468
C3 #6 C9 #12 64 64 0 1.423 1.418 0.005 0.009 4.313
C3 #6 H3 #17 64 5 0 1.081 1.080 0.001 0.000 5.506
C4 #7 C5 #8 37 37 0 1.406 1.374 0.032 0.387 5.573
C4 #7 C9 #12 37 64 0 1.409 1.379 0.030 0.368 6.161
C5 #8 C6 #9 37 37 0 1.404 1.374 0.030 0.345 5.573
C5 #8 H5 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C6 #9 C7 #10 37 37 0 1.396 1.374 0.022 0.191 5.573
C7 #10 C8 #11 37 63 0 1.393 1.372 0.021 0.183 6.095
C7 #10 H7 #19 37 5 0 1.081 1.084 -0.003 0.004 5.306
C8 #11 C9 #12 63 64 0 1.386 1.377 0.009 0.043 7.118
C10 #13 C11 #14 3 1 0 1.510 1.492 0.018 0.092 4.190
C11 #14 H111 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #14 H112 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #14 H114 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H121 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H124 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #16 H131 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C13 #16 H132 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #16 H134 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.0753
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C8 63 59 63 0 107.672 106.313 1.359 0.051 1.273
C4 O3 #3 C12 37 6 1 0 117.045 102.846 14.199 4.280 1.075
C6 O4 #4 C13 37 6 1 0 116.848 102.846 14.003 4.169 1.075
O1 C2 #5 C3 59 63 64 0 109.182 110.108 -0.926 0.020 1.035
O1 C2 #5 C10 59 63 3 1 118.135 117.219 0.916 0.021 1.158
C3 C2 #5 C10 64 63 3 1 132.683 130.065 2.618 0.113 0.766
C2 C3 #6 C9 63 64 64 0 107.220 108.239 -1.019 0.020 0.866
C2 C3 #6 H3 63 64 5 0 126.744 126.170 0.574 0.004 0.501
C9 C3 #6 H3 64 64 5 0 126.037 127.405 -1.368 0.023 0.546
O3 C4 #7 C5 6 37 37 0 125.587 116.495 9.092 1.643 0.968
O3 C4 #7 C9 6 37 64 0 117.096 118.868 -1.772 0.079 1.139
C5 C4 #7 C9 37 37 64 0 117.317 112.567 4.750 0.202 0.423
C4 C5 #8 C6 37 37 37 0 122.051 119.977 2.074 0.062 0.669
C4 C5 #8 H5 37 37 5 0 120.873 120.571 0.302 0.001 0.563
C6 C5 #8 H5 37 37 5 0 117.077 120.571 -3.494 0.154 0.563
O4 C6 #9 C5 6 37 37 0 114.061 116.495 -2.434 0.128 0.968
O4 C6 #9 C7 6 37 37 0 125.202 116.495 8.707 1.511 0.968
C5 C6 #9 C7 37 37 37 0 120.737 119.977 0.760 0.008 0.669
C6 C7 #10 C8 37 37 63 0 116.171 111.243 4.928 0.246 0.478
C6 C7 #10 H7 37 37 5 0 124.063 120.571 3.492 0.147 0.563
C8 C7 #10 H7 63 37 5 0 119.766 121.238 -1.472 0.034 0.702
O1 C8 #11 C7 59 63 37 0 124.977 124.836 0.141 0.000 1.041
O1 C8 #11 C9 59 63 64 0 110.411 110.108 0.303 0.002 1.035
C7 C8 #11 C9 37 63 64 0 124.612 122.881 1.731 0.044 0.679
C3 C9 #12 C4 64 64 37 0 135.372 136.087 -0.715 0.010 0.854
C3 C9 #12 C8 64 64 63 0 105.515 108.239 -2.724 0.144 0.866
C4 C9 #12 C8 37 64 63 0 119.113 117.966 1.147 0.026 0.906
O2 C10 #13 C2 7 3 63 1 123.822 126.456 -2.634 0.160 1.036
O2 C10 #13 C11 7 3 1 0 119.828 124.410 -4.582 0.446 0.938
C2 C10 #13 C11 63 3 1 1 116.350 117.001 -0.651 0.008 0.909
C10 C11 #14 H111 3 1 5 0 110.095 108.385 1.710 0.041 0.650
C10 C11 #14 H112 3 1 5 0 110.096 108.385 1.711 0.041 0.650
C10 C11 #14 H114 3 1 5 0 109.516 108.385 1.131 0.018 0.650
H111 C11 #14 H112 5 1 5 0 110.314 108.836 1.478 0.024 0.516
H111 C11 #14 H114 5 1 5 0 108.390 108.836 -0.446 0.002 0.516
H112 C11 #14 H114 5 1 5 0 108.388 108.836 -0.448 0.002 0.516
O3 C12 #15 H121 6 1 5 0 107.759 108.577 -0.818 0.012 0.781
O3 C12 #15 H122 6 1 5 0 111.134 108.577 2.557 0.110 0.781
O3 C12 #15 H124 6 1 5 0 111.134 108.577 2.557 0.110 0.781
H121 C12 #15 H122 5 1 5 0 107.676 108.836 -1.160 0.015 0.516
H121 C12 #15 H124 5 1 5 0 107.675 108.836 -1.161 0.015 0.516
H122 C12 #15 H124 5 1 5 0 111.271 108.836 2.435 0.066 0.516
O4 C13 #16 H131 6 1 5 0 107.757 108.577 -0.820 0.012 0.781
O4 C13 #16 H132 6 1 5 0 111.114 108.577 2.537 0.108 0.781
O4 C13 #16 H134 6 1 5 0 111.117 108.577 2.540 0.108 0.781
H131 C13 #16 H132 5 1 5 0 107.714 108.836 -1.122 0.014 0.516
H131 C13 #16 H134 5 1 5 0 107.711 108.836 -1.125 0.014 0.516
H132 C13 #16 H134 5 1 5 0 111.241 108.836 2.405 0.064 0.516
TOTAL ANGLE STRAIN ENERGY = 14.5350
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C8 63 59 63 0 107.672 1.359 0.009 0.016 0.497
C8 O1 #1 C2 63 59 63 0 107.672 1.359 0.000 0.000 0.497
C4 O3 #3 C12 37 6 1 0 117.045 14.199 -0.008 -0.103 0.375
C12 O3 #3 C4 1 6 37 0 117.045 14.199 0.004 0.025 0.163
C6 O4 #4 C13 37 6 1 0 116.848 14.003 -0.004 -0.054 0.375
C13 O4 #4 C6 1 6 37 0 116.848 14.003 0.005 0.030 0.163
O1 C2 #5 C3 59 63 64 0 109.182 -0.926 0.009 -0.019 0.852
C3 C2 #5 O1 64 63 59 0 109.182 -0.926 0.006 -0.005 0.332
O1 C2 #5 C10 59 63 3 1 118.135 0.916 0.009 0.006 0.300
C10 C2 #5 O1 3 63 59 1 118.135 0.916 0.026 0.018 0.300
C3 C2 #5 C10 64 63 3 1 132.683 2.618 0.006 0.012 0.300
C10 C2 #5 C3 3 63 64 1 132.683 2.618 0.026 0.052 0.300
C2 C3 #6 C9 63 64 64 0 107.220 -1.019 0.006 -0.003 0.206
C9 C3 #6 C2 64 64 63 0 107.220 -1.019 0.005 0.000 0.030
C2 C3 #6 H3 63 64 5 0 126.744 0.574 0.006 0.003 0.345
H3 C3 #6 C2 5 64 63 0 126.744 0.574 0.001 0.000 0.086
C9 C3 #6 H3 64 64 5 0 126.037 -1.368 0.005 -0.007 0.369
H3 C3 #6 C9 5 64 64 0 126.037 -1.368 0.001 0.000 0.085
O3 C4 #7 C5 6 37 37 0 125.587 9.092 -0.008 -0.147 0.830
C5 C4 #7 O3 37 37 6 0 125.587 9.092 0.032 0.248 0.339
O3 C4 #7 C9 6 37 64 0 117.096 -1.772 -0.008 0.010 0.300
C9 C4 #7 O3 64 37 6 0 117.096 -1.772 0.030 -0.040 0.300
C5 C4 #7 C9 37 37 64 0 117.317 4.750 0.032 -0.088 -0.229
C9 C4 #7 C5 64 37 37 0 117.317 4.750 0.030 -0.081 -0.229
C4 C5 #8 C6 37 37 37 0 122.051 2.074 0.032 -0.069 -0.411
C6 C5 #8 C4 37 37 37 0 122.051 2.074 0.030 -0.065 -0.411
C4 C5 #8 H5 37 37 5 0 120.873 0.302 0.032 0.006 0.250
H5 C5 #8 C4 5 37 37 0 120.873 0.302 0.003 0.001 0.279
C6 C5 #8 H5 37 37 5 0 117.077 -3.494 0.030 -0.066 0.250
H5 C5 #8 C6 5 37 37 0 117.077 -3.494 0.003 -0.006 0.279
O4 C6 #9 C5 6 37 37 0 114.061 -2.434 -0.004 0.021 0.830
C5 C6 #9 O4 37 37 6 0 114.061 -2.434 0.030 -0.063 0.339
O4 C6 #9 C7 6 37 37 0 125.202 8.707 -0.004 -0.075 0.830
C7 C6 #9 O4 37 37 6 0 125.202 8.707 0.022 0.165 0.339
C5 C6 #9 C7 37 37 37 0 120.737 0.760 0.030 -0.024 -0.411
C7 C6 #9 C5 37 37 37 0 120.737 0.760 0.022 -0.018 -0.411
C6 C7 #10 C8 37 37 63 0 116.171 4.928 0.022 -0.048 -0.173
C8 C7 #10 C6 63 37 37 0 116.171 4.928 0.021 -0.056 -0.215
C6 C7 #10 H7 37 37 5 0 124.063 3.492 0.022 0.049 0.250
H7 C7 #10 C6 5 37 37 0 124.063 3.492 -0.003 -0.007 0.279
C8 C7 #10 H7 63 37 5 0 119.766 -1.472 0.021 -0.033 0.434
H7 C7 #10 C8 5 37 63 0 119.766 -1.472 -0.003 0.002 0.216
O1 C8 #11 C7 59 63 37 0 124.977 0.141 0.000 0.000 0.300
C7 C8 #11 O1 37 63 59 0 124.977 0.141 0.021 0.002 0.300
O1 C8 #11 C9 59 63 64 0 110.411 0.303 0.000 0.000 0.852
C9 C8 #11 O1 64 63 59 0 110.411 0.303 0.009 0.002 0.332
C7 C8 #11 C9 37 63 64 0 124.612 1.731 0.021 -0.004 -0.045
C9 C8 #11 C7 64 63 37 0 124.612 1.731 0.009 0.020 0.497
C3 C9 #12 C4 64 64 37 0 135.372 -0.715 0.005 -0.004 0.377
C4 C9 #12 C3 37 64 64 0 135.372 -0.715 0.030 -0.015 0.277
C3 C9 #12 C8 64 64 63 0 105.515 -2.724 0.005 -0.001 0.030
C8 C9 #12 C3 63 64 64 0 105.515 -2.724 0.009 -0.013 0.206
C4 C9 #12 C8 37 64 63 0 119.113 1.147 0.030 0.005 0.059
C8 C9 #12 C4 63 64 37 0 119.113 1.147 0.009 0.008 0.299
O2 C10 #13 C2 7 3 63 2 123.822 -2.634 0.009 -0.019 0.300
C2 C10 #13 O2 63 3 7 2 123.822 -2.634 0.026 -0.052 0.300
O2 C10 #13 C11 7 3 1 0 119.828 -4.582 0.009 -0.092 0.856
C11 C10 #13 O2 1 3 7 0 119.828 -4.582 0.018 -0.032 0.154
C2 C10 #13 C11 63 3 1 2 116.350 -0.651 0.026 -0.013 0.300
C11 C10 #13 C2 1 3 63 2 116.350 -0.651 0.018 -0.009 0.300
C10 C11 #14 H111 3 1 5 0 110.095 1.710 0.018 0.012 0.157
H111 C11 #14 C10 5 1 3 0 110.095 1.710 0.000 0.000 0.115
C10 C11 #14 H112 3 1 5 0 110.096 1.711 0.018 0.012 0.157
H112 C11 #14 C10 5 1 3 0 110.096 1.711 0.000 0.000 0.115
C10 C11 #14 H114 3 1 5 0 109.516 1.131 0.018 0.008 0.157
H114 C11 #14 C10 5 1 3 0 109.516 1.131 0.001 0.000 0.115
H111 C11 #14 H112 5 1 5 0 110.314 1.478 0.000 0.000 0.115
H112 C11 #14 H111 5 1 5 0 110.314 1.478 0.000 0.000 0.115
H111 C11 #14 H114 5 1 5 0 108.390 -0.446 0.000 0.000 0.115
H114 C11 #14 H111 5 1 5 0 108.390 -0.446 0.001 0.000 0.115
H112 C11 #14 H114 5 1 5 0 108.388 -0.448 0.000 0.000 0.115
H114 C11 #14 H112 5 1 5 0 108.388 -0.448 0.001 0.000 0.115
O3 C12 #15 H121 6 1 5 0 107.759 -0.818 0.004 -0.004 0.436
H121 C12 #15 O3 5 1 6 0 107.759 -0.818 0.001 0.000 0.013
O3 C12 #15 H122 6 1 5 0 111.134 2.557 0.004 0.012 0.436
H122 C12 #15 O3 5 1 6 0 111.134 2.557 0.002 0.000 0.013
O3 C12 #15 H124 6 1 5 0 111.134 2.557 0.004 0.012 0.436
H124 C12 #15 O3 5 1 6 0 111.134 2.557 0.002 0.000 0.013
H121 C12 #15 H122 5 1 5 0 107.676 -1.160 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 107.676 -1.160 0.002 -0.001 0.115
H121 C12 #15 H124 5 1 5 0 107.675 -1.161 0.001 0.000 0.115
H124 C12 #15 H121 5 1 5 0 107.675 -1.161 0.002 -0.001 0.115
H122 C12 #15 H124 5 1 5 0 111.271 2.435 0.002 0.001 0.115
H124 C12 #15 H122 5 1 5 0 111.271 2.435 0.002 0.001 0.115
O4 C13 #16 H131 6 1 5 0 107.757 -0.820 0.005 -0.005 0.436
H131 C13 #16 O4 5 1 6 0 107.757 -0.820 0.001 0.000 0.013
O4 C13 #16 H132 6 1 5 0 111.114 2.537 0.005 0.014 0.436
H132 C13 #16 O4 5 1 6 0 111.114 2.537 0.002 0.000 0.013
O4 C13 #16 H134 6 1 5 0 111.117 2.540 0.005 0.014 0.436
H134 C13 #16 O4 5 1 6 0 111.117 2.540 0.002 0.000 0.013
H131 C13 #16 H132 5 1 5 0 107.714 -1.122 0.001 0.000 0.115
H132 C13 #16 H131 5 1 5 0 107.714 -1.122 0.002 -0.001 0.115
H131 C13 #16 H134 5 1 5 0 107.711 -1.125 0.001 0.000 0.115
H134 C13 #16 H131 5 1 5 0 107.711 -1.125 0.002 -0.001 0.115
H132 C13 #16 H134 5 1 5 0 111.241 2.405 0.002 0.001 0.115
H134 C13 #16 H132 5 1 5 0 111.241 2.405 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5465
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 C10 #13 59 63 64 3 0.000 0.000 0.050
O1 C2 C10 C3 #6 59 63 3 64 0.000 0.000 0.050
C3 C2 C10 O1 #1 64 63 3 59 0.000 0.000 0.050
C2 C3 C9 H3 #17 63 64 64 5 0.000 0.000 0.006
C2 C3 H3 C9 #12 63 64 5 64 0.000 0.000 0.006
C9 C3 H3 C2 #5 64 64 5 63 0.000 0.000 0.006
O3 C4 C5 C9 #12 6 37 37 64 0.000 0.000 0.035
O3 C4 C9 C5 #8 6 37 64 37 0.000 0.000 0.035
C5 C4 C9 O3 #3 37 37 64 6 0.000 0.000 0.035
C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
O4 C6 C5 C7 #10 6 37 37 37 0.000 0.000 0.048
O4 C6 C7 C5 #8 6 37 37 37 0.000 0.000 0.048
C5 C6 C7 O4 #4 37 37 37 6 0.000 0.000 0.048
C6 C7 C8 H7 #19 37 37 63 5 0.000 0.000 0.008
C6 C7 H7 C8 #11 37 37 5 63 0.000 0.000 0.008
C8 C7 H7 C6 #9 63 37 5 37 0.000 0.000 0.008
O1 C8 C7 C9 #12 59 63 37 64 0.000 0.000 0.050
O1 C8 C9 C7 #10 59 63 64 37 0.000 0.000 0.050
C7 C8 C9 O1 #1 37 63 64 59 0.000 0.000 0.050
C3 C9 C4 C8 #11 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #7 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #6 37 64 63 64 0.000 0.000 -0.011
O2 C10 C2 C11 #14 7 3 63 1 0.000 0.000 0.138
O2 C10 C11 C2 #5 7 3 1 63 0.000 0.000 0.138
C2 C10 C11 O2 #2 63 3 1 7 0.000 0.000 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #5 C3 #6 C9 59 63 64 64 0 0.000 0.000 0.000 7.000 0.000
O1 C2 #5 C3 #6 H3 59 63 64 5 0 180.000 0.000 0.000 7.000 0.000
O1 C2 #5 C10 #13 O2 59 63 3 7 1 0.000 0.000 0.000 2.500 0.000
O1 C2 #5 C10 #13 C11 59 63 3 1 1 -180.000 0.000 0.000 2.500 0.000
O1 C8 #11 C7 #10 C6 59 63 37 37 0 179.999 0.000 0.000 7.000 0.000
O1 C8 #11 C7 #10 H7 59 63 37 5 0 -0.001 0.000 0.000 7.000 0.000
O1 C8 #11 C9 #12 C3 59 63 64 64 0 0.000 0.000 0.000 7.000 0.000
O1 C8 #11 C9 #12 C4 59 63 64 37 0 -180.000 0.000 0.000 7.000 0.000
O2 C10 #13 C2 #5 C3 7 3 63 64 1 -180.000 0.000 0.000 2.500 0.000
O2 C10 #13 C11 #14 H111 7 3 1 5 0 -119.083 -0.597 0.659 -1.407 0.308
O2 C10 #13 C11 #14 H112 7 3 1 5 0 119.081 -0.597 0.659 -1.407 0.308
O2 C10 #13 C11 #14 H114 7 3 1 5 0 0.000 0.967 0.659 -1.407 0.308
O3 C4 #7 C5 #8 C6 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
O3 C4 #7 C5 #8 H5 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000
O3 C4 #7 C9 #12 C3 6 37 64 64 0 0.000 0.000 0.000 7.000 0.000
O3 C4 #7 C9 #12 C8 6 37 64 63 0 180.000 0.000 0.000 7.000 0.000
O4 C6 #9 C5 #8 C4 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
O4 C6 #9 C5 #8 H5 6 37 37 5 0 0.001 0.000 0.000 7.000 0.000
O4 C6 #9 C7 #10 C8 6 37 37 63 0 180.000 0.000 0.000 7.000 0.000
O4 C6 #9 C7 #10 H7 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C2 O1 #1 C8 #11 C7 63 59 63 37 0 180.000 0.000 0.000 7.000 0.000
C2 O1 #1 C8 #11 C9 63 59 63 64 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #6 C9 #12 C4 63 64 64 37 0 180.000 0.000 0.000 7.000 0.000
C2 C3 #6 C9 #12 C8 63 64 64 63 0 0.000 0.000 0.000 7.000 0.000
C2 C10 #13 C11 #14 H111 63 3 1 5 2 60.917 0.382 0.000 0.500 0.350
C2 C10 #13 C11 #14 H112 63 3 1 5 2 -60.919 0.382 0.000 0.500 0.350
C2 C10 #13 C11 #14 H114 63 3 1 5 2 -180.000 0.000 0.000 0.500 0.350
C3 C2 #5 O1 #1 C8 64 63 59 63 0 0.000 0.000 0.000 7.000 0.000
C3 C2 #5 C10 #13 C11 64 63 3 1 1 0.000 0.000 0.000 2.500 0.000
C3 C9 #12 C4 #7 C5 64 64 37 37 0 -180.000 0.000 0.000 7.000 0.000
C3 C9 #12 C8 #11 C7 64 64 63 37 0 180.000 0.000 0.000 7.000 0.000
C4 O3 #3 C12 #15 H121 37 6 1 5 0 180.000 0.000 0.000 0.000 0.106
C4 O3 #3 C12 #15 H122 37 6 1 5 0 62.249 0.000 0.000 0.000 0.106
C4 O3 #3 C12 #15 H124 37 6 1 5 0 -62.251 0.000 0.000 0.000 0.106
C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C9 #12 C3 #6 H3 37 64 64 5 0 0.000 0.000 0.000 7.000 0.000
C4 C9 #12 C8 #11 C7 37 64 63 37 0 0.000 0.000 0.000 7.000 0.000
C5 C4 #7 O3 #3 C12 37 37 6 1 0 0.000 0.000 0.000 4.382 0.000
C5 C4 #7 C9 #12 C8 37 37 64 63 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #9 O4 #4 C13 37 37 6 1 0 -180.000 0.000 0.000 4.382 0.000
C5 C6 #9 C7 #10 C8 37 37 37 63 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 O4 #4 C13 #16 H131 37 6 1 5 0 180.000 0.000 0.000 0.000 0.106
C6 O4 #4 C13 #16 H132 37 6 1 5 0 -62.216 0.000 0.000 0.000 0.106
C6 O4 #4 C13 #16 H134 37 6 1 5 0 62.217 0.000 0.000 0.000 0.106
C6 C5 #8 C4 #7 C9 37 37 37 64 0 0.000 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 C9 37 37 63 64 0 0.000 0.000 0.000 7.000 0.000
C7 C6 #9 O4 #4 C13 37 37 6 1 0 0.000 0.000 0.000 4.382 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C8 O1 #1 C2 #5 C10 63 59 63 3 0 -180.000 0.000 0.000 7.000 0.000
C8 C9 #12 C3 #6 H3 63 64 64 5 0 -180.000 0.000 0.000 7.000 0.000
C9 C3 #6 C2 #5 C10 64 64 63 3 0 180.000 0.000 0.000 7.000 0.000
C9 C4 #7 O3 #3 C12 64 37 6 1 0 180.000 0.000 0.000 3.200 0.000
C9 C4 #7 C5 #8 H5 64 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C9 C8 #11 C7 #10 H7 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000
C10 C2 #5 C3 #6 H3 3 63 64 5 0 0.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.5378
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
27.361 26.391 53.131 -26.740 0.432 0.538
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.787 0.475 1.136 -0.661 14.013 3.493 0.076
C2 #5 O3 #3 4.352 -0.048 0.017 -0.065 -1.504 3.936 0.063
C3 #6 O2 #2 3.688 -0.050 0.130 -0.180 5.697 3.916 0.061
C3 #6 O3 #3 3.053 0.611 1.262 -0.651 4.365 3.936 0.063
C4 #7 O1 #1 3.572 -0.029 0.192 -0.222 -1.588 3.916 0.061
C4 #7 O4 #4 3.649 -0.043 0.162 -0.205 -2.013 3.936 0.063
C4 #7 C2 #5 3.658 0.036 0.366 -0.330 0.305 4.193 0.068
C5 #8 O1 #1 4.080 -0.057 0.036 -0.093 3.377 3.916 0.061
C5 #8 C2 #5 4.574 -0.055 0.022 -0.077 -0.592 4.193 0.068
C5 #8 C3 #6 3.803 -0.027 0.230 -0.256 1.454 4.193 0.068
C6 #9 O1 #1 3.658 -0.046 0.144 -0.190 -1.552 3.916 0.061
C6 #9 O3 #3 3.740 -0.055 0.119 -0.175 -1.965 3.936 0.063
C6 #9 C2 #5 4.541 -0.056 0.024 -0.080 0.328 4.193 0.068
C6 #9 C3 #6 4.181 -0.068 0.070 -0.138 -0.971 4.193 0.068
C7 #10 O3 #3 4.230 -0.053 0.025 -0.078 4.218 3.936 0.063
C7 #10 C2 #5 3.551 0.118 0.518 -0.400 -0.571 4.193 0.068
C7 #10 C3 #6 3.589 0.084 0.457 -0.373 1.540 4.193 0.068
C7 #10 C4 #7 2.864 3.103 4.689 -1.586 -1.058 4.193 0.068
C8 #11 O2 #2 4.118 -0.056 0.032 -0.087 -6.357 3.916 0.061
C8 #11 O3 #3 3.637 -0.041 0.169 -0.210 -3.428 3.936 0.063
C8 #11 O4 #4 3.670 -0.047 0.151 -0.198 -3.398 3.936 0.063
C8 #11 C5 #8 2.729 4.967 7.122 -2.155 -1.882 4.193 0.068
C9 #12 O4 #4 4.164 -0.056 0.030 -0.087 0.000 3.936 0.063
C9 #12 C6 #9 2.798 3.911 5.748 -1.837 0.000 4.193 0.068
C10 #13 C8 #11 3.565 0.041 0.371 -0.330 5.730 4.095 0.067
C10 #13 C9 #12 3.694 -0.020 0.242 -0.262 0.000 4.095 0.067
C11 #14 O1 #1 3.769 -0.066 0.062 -0.128 -1.114 3.747 0.067
C11 #14 C3 #6 3.076 0.953 1.775 -0.823 -0.729 4.075 0.067
C11 #14 C9 #12 4.445 -0.054 0.022 -0.075 0.000 4.075 0.067
C12 #15 C3 #6 4.472 -0.052 0.020 -0.072 -3.084 4.075 0.067
C12 #15 C5 #8 2.836 2.505 3.887 -1.382 -3.625 4.075 0.067
C12 #15 C6 #9 4.240 -0.063 0.040 -0.103 1.788 4.075 0.067
C12 #15 C9 #12 3.662 -0.015 0.252 -0.267 0.000 4.075 0.067
C13 #16 C5 #8 3.634 -0.004 0.276 -0.281 -2.839 4.075 0.067
C13 #16 C7 #10 2.822 2.634 4.058 -1.424 -3.642 4.075 0.067
C13 #16 C8 #11 4.209 -0.064 0.044 -0.108 3.056 4.075 0.067
H3 #17 O1 #1 3.288 -0.036 0.035 -0.071 -3.133 3.280 0.036
H3 #17 O3 #3 3.006 -0.012 0.124 -0.136 -5.908 3.325 0.035
H3 #17 C4 #7 3.064 0.123 0.319 -0.196 0.990 3.793 0.025
H3 #17 C8 #11 3.285 0.019 0.145 -0.125 1.568 3.793 0.025
H3 #17 C10 #13 3.019 0.077 0.260 -0.183 7.230 3.633 0.027
H3 #17 C11 #14 2.950 0.106 0.311 -0.204 1.013 3.599 0.028
H5 #18 O3 #3 2.766 0.097 0.331 -0.234 -4.810 3.325 0.035
H5 #18 O4 #4 2.475 0.607 1.085 -0.478 -5.364 3.325 0.035
H5 #18 C7 #10 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #18 C8 #11 3.814 -0.025 0.023 -0.047 1.805 3.793 0.025
H5 #18 C9 #12 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025
H5 #18 C12 #15 2.553 0.857 1.373 -0.516 5.358 3.599 0.028
H5 #18 C13 #16 3.896 -0.023 0.010 -0.033 3.535 3.599 0.028
H7 #19 O1 #1 2.715 0.111 0.359 -0.247 -3.783 3.280 0.036
H7 #19 O4 #4 2.802 0.070 0.285 -0.215 -4.749 3.325 0.035
H7 #19 C2 #5 4.023 -0.022 0.011 -0.033 0.673 3.793 0.025
H7 #19 C4 #7 3.944 -0.023 0.015 -0.038 1.029 3.793 0.025
H7 #19 C5 #8 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025
H7 #19 C9 #12 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025
H7 #19 C13 #16 2.592 0.723 1.192 -0.469 5.280 3.599 0.028
H111 #20 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036
H111 #20 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025
H111 #20 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025
H111 #20 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H112 #21 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036
H112 #21 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025
H112 #21 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025
H112 #21 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H121 #22 C4 #7 3.281 0.020 0.146 -0.126 0.000 3.793 0.025
H121 #22 C5 #8 3.913 -0.024 0.016 -0.040 0.000 3.793 0.025
H122 #23 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025
H122 #23 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025
H122 #23 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025
H122 #23 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022
H131 #24 C6 #9 3.284 0.020 0.145 -0.126 0.000 3.793 0.025
H131 #24 C7 #10 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025
H132 #25 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025
H132 #25 C6 #9 2.705 0.708 1.145 -0.437 0.000 3.793 0.025
H132 #25 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H132 #25 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
H114 #26 O2 #2 2.488 0.484 0.917 -0.433 0.000 3.280 0.036
H114 #26 C2 #5 3.431 -0.009 0.086 -0.094 0.000 3.793 0.025
H124 #27 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025
H124 #27 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025
H124 #27 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025
H124 #27 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022
H134 #28 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025
H134 #28 C6 #9 2.705 0.707 1.144 -0.437 0.000 3.793 0.025
H134 #28 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H134 #28 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CYANAM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 N2 #2 42 C1 #3 4 H1 #4 28
H2 #5 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC%N N2 #2 NSP C1 #3 CSP H1 #4 HNC%
H2 #5 HNC%
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.966 N2 #2 -0.557 C1 #3 0.683 H1 #4 0.420
H2 #5 0.420
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 H1 #4 0.000
H2 #5 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -36.48459
Bond Stretching 0.06688
Angle Bending 0.16754
Out-of-Plane Bending 0.00000
Stretch-Bend 0.03115
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 0.00314
vdW Attraction -0.02082
Net vdW -0.01768
Electrostatic -36.73248
RMS gradient = 3.30E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #3 43 4 0 1.334 1.341 -0.007 0.028 6.947
N1 #1 H1 #4 43 28 0 1.024 1.028 -0.004 0.007 6.265
N1 #1 H2 #5 43 28 0 1.024 1.028 -0.004 0.007 6.265
N2 #2 C1 #3 42 4 0 1.155 1.160 -0.005 0.025 16.582
TOTAL BOND STRAIN ENERGY = 0.0669
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 4 43 28 0 119.603 122.000 -2.397 0.079 0.616
C1 N1 #1 H2 4 43 28 0 119.603 122.000 -2.397 0.079 0.616
H1 N1 #1 H2 28 43 28 0 112.684 112.596 0.088 0.000 0.477
N1 C1 #3 N2 43 4 42 0 179.096 180.000 -0.904 0.010 0.541
TOTAL ANGLE STRAIN ENERGY = 0.1675
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 4 43 28 0 119.603 -2.397 -0.007 0.013 0.300
H1 N1 #1 C1 28 43 4 0 119.603 -2.397 -0.004 0.002 0.100
C1 N1 #1 H2 4 43 28 0 119.603 -2.397 -0.007 0.013 0.300
H2 N1 #1 C1 28 43 4 0 119.603 -2.397 -0.004 0.002 0.100
H1 N1 #1 H2 28 43 28 0 112.684 0.088 -0.004 0.000 0.150
H2 N1 #1 H1 28 43 28 0 112.684 0.088 -0.004 0.000 0.150
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0312
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H1 H2 #5 4 43 28 28 -28.761 0.000 0.000
C1 N1 H2 H1 #4 4 43 28 28 28.761 0.000 0.000
H1 N1 H2 C1 #3 28 43 28 4 -26.964 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-36.750 -0.018 0.003 -0.021 -36.732 0.000
NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: CYGUAN01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 55 C1 #3 1 N2 #4 40
C2 #5 3 N3 #6 9 C3 #7 57 C4 #8 1
C5 #9 1 N4 #10 40 N5 #11 55 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28
H8 #25 28 H9 #26 28 H10 #27 36 H11 #28 36
H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 NCN+ C1 #3 CR N2 #4 NC=N
C2 #5 CGD N3 #6 N=C C3 #7 CNN+ C4 #8 CR
C5 #9 CR N4 #10 NC=N N5 #11 NCN+ C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNCN
H8 #25 HNCN H9 #26 HNCN H10 #27 HNN+ H11 #28 HNN+
H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 N1 #2 -0.693 C1 #3 0.859 N2 #4 -0.819
C2 #5 0.550 N3 #6 -0.651 C3 #7 0.910 C4 #8 0.000
C5 #9 0.000 N4 #10 -0.850 N5 #11 -0.754 C6 #12 0.349
C7 #13 -0.150 C8 #14 -0.150 C9 #15 0.177 C10 #16 -0.150
C11 #17 -0.150 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400
H8 #25 0.400 H9 #26 0.400 H10 #27 0.450 H11 #28 0.450
H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 H15 #32 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.500 C1 #3 0.000 N2 #4 0.000
C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 N4 #10 0.000 N5 #11 0.500 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -254.74397
Bond Stretching 2.92304
Angle Bending 9.96296
Out-of-Plane Bending -0.92147
Stretch-Bend 0.81360
Bond Torsion
Rotatable Bonds 23.93152
Ring Bonds 2.98527
Total Torsion 26.91679
Nonbonded
vdW Repulsion 70.52949
vdW Attraction -38.80751
Net vdW 31.72198
Electrostatic -326.16087
RMS gradient = 2.42E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C9 #15 12 37 0 1.717 1.721 -0.004 0.004 3.378
N1 #2 C1 #3 55 1 0 1.480 1.454 0.026 0.221 4.646
N1 #2 C3 #7 55 57 0 1.333 1.319 0.014 0.099 7.227
N1 #2 C6 #12 55 37 0 1.367 1.352 0.015 0.102 6.615
C1 #3 N2 #4 1 40 0 1.441 1.446 -0.005 0.011 4.922
C1 #3 C4 #8 1 1 0 1.531 1.508 0.023 0.161 4.258
C1 #3 C5 #9 1 1 0 1.533 1.508 0.025 0.186 4.258
N2 #4 C2 #5 40 3 0 1.341 1.370 -0.029 0.400 6.110
N2 #4 H7 #24 40 28 0 1.013 1.018 -0.005 0.013 6.576
C2 #5 N3 #6 3 9 0 1.283 1.290 -0.007 0.036 10.077
C2 #5 N4 #10 3 40 0 1.347 1.370 -0.023 0.254 6.110
N3 #6 C3 #7 9 57 1 1.343 1.345 -0.002 0.002 6.824
C3 #7 N5 #11 57 55 0 1.315 1.319 -0.004 0.007 7.227
C4 #8 H1 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #8 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #8 H3 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #9 H4 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #9 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
N4 #10 H8 #25 40 28 0 1.012 1.018 -0.006 0.015 6.576
N4 #10 H9 #26 40 28 0 1.017 1.018 -0.001 0.001 6.576
N5 #11 H10 #27 55 36 0 1.011 1.014 -0.003 0.005 6.744
N5 #11 H11 #28 55 36 0 1.005 1.014 -0.009 0.036 6.744
C6 #12 C7 #13 37 37 0 1.400 1.374 0.026 0.255 5.573
C6 #12 C11 #17 37 37 0 1.403 1.374 0.029 0.322 5.573
C7 #13 C8 #14 37 37 0 1.399 1.374 0.025 0.239 5.573
C7 #13 H12 #29 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.149 5.573
C8 #14 H13 #30 37 5 0 1.089 1.084 0.005 0.009 5.306
C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.139 5.573
C10 #16 C11 #17 37 37 0 1.398 1.374 0.024 0.218 5.573
C10 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.009 5.306
C11 #17 H15 #32 37 5 0 1.089 1.084 0.005 0.008 5.306
TOTAL BOND STRAIN ENERGY = 2.9230
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 1 55 57 0 120.369 120.606 -0.237 0.001 0.751
C1 N1 #2 C6 1 55 37 0 120.271 117.035 3.236 0.232 1.032
C3 N1 #2 C6 57 55 37 0 119.359 115.816 3.543 0.298 1.110
N1 C1 #3 N2 55 1 40 0 106.346 105.786 0.560 0.009 1.322
N1 C1 #3 C4 55 1 1 0 110.330 107.604 2.726 0.184 1.150
N1 C1 #3 C5 55 1 1 0 112.577 107.604 4.973 0.602 1.150
N2 C1 #3 C4 40 1 1 0 109.085 108.678 0.407 0.004 1.130
N2 C1 #3 C5 40 1 1 0 107.502 108.678 -1.176 0.035 1.130
C4 C1 #3 C5 1 1 1 0 110.808 109.608 1.200 0.027 0.851
C1 N2 #4 C2 1 40 3 0 120.611 118.319 2.292 0.114 1.007
C1 N2 #4 H7 1 40 28 0 115.803 112.374 3.429 0.173 0.689
C2 N2 #4 H7 3 40 28 0 117.017 114.808 2.209 0.074 0.700
N2 C2 #5 N3 40 3 9 0 122.960 128.078 -5.118 0.502 0.844
N2 C2 #5 N4 40 3 40 0 114.084 117.002 -2.918 0.218 1.146
N3 C2 #5 N4 9 3 40 0 122.897 128.078 -5.181 0.515 0.844
C2 N3 #6 C3 3 9 57 1 117.152 115.780 1.372 0.046 1.125
N1 C3 #7 N3 55 57 9 1 123.039 128.143 -5.104 0.580 0.980
N1 C3 #7 N5 55 57 55 0 123.100 126.476 -3.376 0.219 0.855
N3 C3 #7 N5 9 57 55 1 113.860 128.143 -14.283 4.820 0.980
C1 C4 #8 H1 1 1 5 0 111.667 110.549 1.118 0.017 0.636
C1 C4 #8 H2 1 1 5 0 111.417 110.549 0.868 0.010 0.636
C1 C4 #8 H3 1 1 5 0 111.128 110.549 0.579 0.005 0.636
H1 C4 #8 H2 5 1 5 0 107.549 108.836 -1.287 0.019 0.516
H1 C4 #8 H3 5 1 5 0 107.400 108.836 -1.436 0.024 0.516
H2 C4 #8 H3 5 1 5 0 107.465 108.836 -1.371 0.021 0.516
C1 C5 #9 H4 1 1 5 0 112.039 110.549 1.490 0.031 0.636
C1 C5 #9 H5 1 1 5 0 111.022 110.549 0.473 0.003 0.636
C1 C5 #9 H6 1 1 5 0 111.218 110.549 0.669 0.006 0.636
H4 C5 #9 H5 5 1 5 0 107.222 108.836 -1.614 0.030 0.516
H4 C5 #9 H6 5 1 5 0 107.960 108.836 -0.876 0.009 0.516
H5 C5 #9 H6 5 1 5 0 107.152 108.836 -1.684 0.032 0.516
C2 N4 #10 H8 3 40 28 0 118.282 114.808 3.474 0.181 0.700
C2 N4 #10 H9 3 40 28 0 113.926 114.808 -0.882 0.012 0.700
H8 N4 #10 H9 28 40 28 0 111.171 109.160 2.011 0.049 0.560
C3 N5 #11 H10 57 55 36 0 115.263 119.499 -4.236 0.269 0.663
C3 N5 #11 H11 57 55 36 0 124.261 119.499 4.762 0.319 0.663
H10 N5 #11 H11 36 55 36 0 120.475 117.729 2.746 0.058 0.355
N1 C6 #12 C7 55 37 37 0 121.113 120.163 0.950 0.020 1.002
N1 C6 #12 C11 55 37 37 0 119.911 120.163 -0.252 0.001 1.002
C7 C6 #12 C11 37 37 37 0 118.952 119.977 -1.025 0.016 0.669
C6 C7 #13 C8 37 37 37 0 120.473 119.977 0.496 0.004 0.669
C6 C7 #13 H12 37 37 5 0 120.909 120.571 0.338 0.001 0.563
C8 C7 #13 H12 37 37 5 0 118.609 120.571 -1.962 0.048 0.563
C7 C8 #14 C9 37 37 37 0 119.930 119.977 -0.047 0.000 0.669
C7 C8 #14 H13 37 37 5 0 119.932 120.571 -0.639 0.005 0.563
C9 C8 #14 H13 37 37 5 0 120.138 120.571 -0.433 0.002 0.563
CL1 C9 #15 C8 12 37 37 0 119.872 118.495 1.377 0.039 0.950
CL1 C9 #15 C10 12 37 37 0 119.881 118.495 1.386 0.040 0.950
C8 C9 #15 C10 37 37 37 0 120.246 119.977 0.269 0.001 0.669
C9 C10 #16 C11 37 37 37 0 119.754 119.977 -0.223 0.001 0.669
C9 C10 #16 H14 37 37 5 0 120.250 120.571 -0.321 0.001 0.563
C11 C10 #16 H14 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C6 C11 #17 C10 37 37 37 0 120.638 119.977 0.661 0.006 0.669
C6 C11 #17 H15 37 37 5 0 120.299 120.571 -0.272 0.001 0.563
C10 C11 #17 H15 37 37 5 0 119.055 120.571 -1.516 0.029 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9630
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 1 55 57 0 120.369 -0.237 0.026 -0.003 0.166
C3 N1 #2 C1 57 55 1 0 120.369 -0.237 0.014 -0.002 0.211
C1 N1 #2 C6 1 55 37 0 120.271 3.236 0.026 0.064 0.300
C6 N1 #2 C1 37 55 1 0 120.271 3.236 0.015 0.036 0.300
C3 N1 #2 C6 57 55 37 0 119.359 3.543 0.014 0.037 0.300
C6 N1 #2 C3 37 55 57 0 119.359 3.543 0.015 0.040 0.300
N1 C1 #3 N2 55 1 40 0 106.346 0.560 0.026 0.011 0.300
N2 C1 #3 N1 40 1 55 0 106.346 0.560 -0.005 -0.002 0.300
N1 C1 #3 C4 55 1 1 0 110.330 2.726 0.026 0.054 0.300
C4 C1 #3 N1 1 1 55 0 110.330 2.726 0.023 0.048 0.300
N1 C1 #3 C5 55 1 1 0 112.577 4.973 0.026 0.099 0.300
C5 C1 #3 N1 1 1 55 0 112.577 4.973 0.025 0.095 0.300
N2 C1 #3 C4 40 1 1 0 109.085 0.407 -0.005 -0.002 0.300
C4 C1 #3 N2 1 1 40 0 109.085 0.407 0.023 0.007 0.300
N2 C1 #3 C5 40 1 1 0 107.502 -1.176 -0.005 0.005 0.300
C5 C1 #3 N2 1 1 40 0 107.502 -1.176 0.025 -0.022 0.300
C4 C1 #3 C5 1 1 1 0 110.808 1.200 0.023 0.015 0.206
C5 C1 #3 C4 1 1 1 0 110.808 1.200 0.025 0.016 0.206
C1 N2 #4 C2 1 40 3 0 120.611 2.292 -0.005 -0.009 0.300
C2 N2 #4 C1 3 40 1 0 120.611 2.292 -0.029 -0.051 0.300
C1 N2 #4 H7 1 40 28 0 115.803 3.429 -0.005 -0.011 0.238
H7 N2 #4 C1 28 40 1 0 115.803 3.429 -0.005 -0.004 0.091
C2 N2 #4 H7 3 40 28 0 117.017 2.209 -0.029 -0.037 0.228
H7 N2 #4 C2 28 40 3 0 117.017 2.209 -0.005 -0.003 0.104
N2 C2 #5 N3 40 3 9 0 122.960 -5.118 -0.029 0.098 0.260
N3 C2 #5 N2 9 3 40 0 122.960 -5.118 -0.007 0.061 0.680
N2 C2 #5 N4 40 3 40 0 114.084 -2.918 -0.029 0.104 0.482
N4 C2 #5 N2 40 3 40 0 114.084 -2.918 -0.023 0.083 0.482
N3 C2 #5 N4 9 3 40 0 122.897 -5.181 -0.007 0.062 0.680
N4 C2 #5 N3 40 3 9 0 122.897 -5.181 -0.023 0.079 0.260
C2 N3 #6 C3 3 9 57 2 117.152 1.372 -0.007 -0.007 0.300
C3 N3 #6 C2 57 9 3 2 117.152 1.372 -0.002 -0.002 0.300
N1 C3 #7 N3 55 57 9 1 123.039 -5.104 0.014 -0.054 0.300
N3 C3 #7 N1 9 57 55 1 123.039 -5.104 -0.002 0.008 0.300
N1 C3 #7 N5 55 57 55 0 123.100 -3.376 0.014 -0.015 0.125
N5 C3 #7 N1 55 57 55 0 123.100 -3.376 -0.004 0.004 0.125
N3 C3 #7 N5 9 57 55 1 113.860 -14.283 -0.002 0.023 0.300
N5 C3 #7 N3 55 57 9 1 113.860 -14.283 -0.004 0.039 0.300
C1 C4 #8 H1 1 1 5 0 111.667 1.118 0.023 0.015 0.227
H1 C4 #8 C1 5 1 1 0 111.667 1.118 0.001 0.000 0.070
C1 C4 #8 H2 1 1 5 0 111.417 0.868 0.023 0.012 0.227
H2 C4 #8 C1 5 1 1 0 111.417 0.868 0.003 0.000 0.070
C1 C4 #8 H3 1 1 5 0 111.128 0.579 0.023 0.008 0.227
H3 C4 #8 C1 5 1 1 0 111.128 0.579 0.003 0.000 0.070
H1 C4 #8 H2 5 1 5 0 107.549 -1.287 0.001 0.000 0.115
H2 C4 #8 H1 5 1 5 0 107.549 -1.287 0.003 -0.001 0.115
H1 C4 #8 H3 5 1 5 0 107.400 -1.436 0.001 -0.001 0.115
H3 C4 #8 H1 5 1 5 0 107.400 -1.436 0.003 -0.001 0.115
H2 C4 #8 H3 5 1 5 0 107.465 -1.371 0.003 -0.001 0.115
H3 C4 #8 H2 5 1 5 0 107.465 -1.371 0.003 -0.001 0.115
C1 C5 #9 H4 1 1 5 0 112.039 1.490 0.025 0.021 0.227
H4 C5 #9 C1 5 1 1 0 112.039 1.490 0.002 0.001 0.070
C1 C5 #9 H5 1 1 5 0 111.022 0.473 0.025 0.007 0.227
H5 C5 #9 C1 5 1 1 0 111.022 0.473 0.004 0.000 0.070
C1 C5 #9 H6 1 1 5 0 111.218 0.669 0.025 0.010 0.227
H6 C5 #9 C1 5 1 1 0 111.218 0.669 0.003 0.000 0.070
H4 C5 #9 H5 5 1 5 0 107.222 -1.614 0.002 -0.001 0.115
H5 C5 #9 H4 5 1 5 0 107.222 -1.614 0.004 -0.002 0.115
H4 C5 #9 H6 5 1 5 0 107.960 -0.876 0.002 -0.001 0.115
H6 C5 #9 H4 5 1 5 0 107.960 -0.876 0.003 -0.001 0.115
H5 C5 #9 H6 5 1 5 0 107.152 -1.684 0.004 -0.002 0.115
H6 C5 #9 H5 5 1 5 0 107.152 -1.684 0.003 -0.002 0.115
C2 N4 #10 H8 3 40 28 0 118.282 3.474 -0.023 -0.047 0.228
H8 N4 #10 C2 28 40 3 0 118.282 3.474 -0.006 -0.005 0.104
C2 N4 #10 H9 3 40 28 0 113.926 -0.882 -0.023 0.012 0.228
H9 N4 #10 C2 28 40 3 0 113.926 -0.882 -0.001 0.000 0.104
H8 N4 #10 H9 28 40 28 0 111.171 2.011 -0.006 -0.003 0.094
H9 N4 #10 H8 28 40 28 0 111.171 2.011 -0.001 -0.001 0.094
C3 N5 #11 H10 57 55 36 0 115.263 -4.236 -0.004 0.003 0.080
H10 N5 #11 C3 36 55 57 0 115.263 -4.236 -0.003 0.003 0.093
C3 N5 #11 H11 57 55 36 0 124.261 4.762 -0.004 -0.003 0.080
H11 N5 #11 C3 36 55 57 0 124.261 4.762 -0.009 -0.010 0.093
H10 N5 #11 H11 36 55 36 0 120.475 2.746 -0.003 -0.002 0.106
H11 N5 #11 H10 36 55 36 0 120.475 2.746 -0.009 -0.006 0.106
N1 C6 #12 C7 55 37 37 0 121.113 0.950 0.015 0.011 0.300
C7 C6 #12 N1 37 37 55 0 121.113 0.950 0.026 0.019 0.300
N1 C6 #12 C11 55 37 37 0 119.911 -0.252 0.015 -0.003 0.300
C11 C6 #12 N1 37 37 55 0 119.911 -0.252 0.029 -0.006 0.300
C7 C6 #12 C11 37 37 37 0 118.952 -1.025 0.026 0.027 -0.411
C11 C6 #12 C7 37 37 37 0 118.952 -1.025 0.029 0.031 -0.411
C6 C7 #13 C8 37 37 37 0 120.473 0.496 0.026 -0.013 -0.411
C8 C7 #13 C6 37 37 37 0 120.473 0.496 0.025 -0.013 -0.411
C6 C7 #13 H12 37 37 5 0 120.909 0.338 0.026 0.005 0.250
H12 C7 #13 C6 5 37 37 0 120.909 0.338 0.003 0.001 0.279
C8 C7 #13 H12 37 37 5 0 118.609 -1.962 0.025 -0.031 0.250
H12 C7 #13 C8 5 37 37 0 118.609 -1.962 0.003 -0.004 0.279
C7 C8 #14 C9 37 37 37 0 119.930 -0.047 0.025 0.001 -0.411
C9 C8 #14 C7 37 37 37 0 119.930 -0.047 0.020 0.001 -0.411
C7 C8 #14 H13 37 37 5 0 119.932 -0.639 0.025 -0.010 0.250
H13 C8 #14 C7 5 37 37 0 119.932 -0.639 0.005 -0.002 0.279
C9 C8 #14 H13 37 37 5 0 120.138 -0.433 0.020 -0.005 0.250
H13 C8 #14 C9 5 37 37 0 120.138 -0.433 0.005 -0.001 0.279
CL1 C9 #15 C8 12 37 37 0 119.872 1.377 -0.004 -0.007 0.500
C8 C9 #15 CL1 37 37 12 0 119.872 1.377 0.020 0.020 0.300
CL1 C9 #15 C10 12 37 37 0 119.881 1.386 -0.004 -0.007 0.500
C10 C9 #15 CL1 37 37 12 0 119.881 1.386 0.019 0.020 0.300
C8 C9 #15 C10 37 37 37 0 120.246 0.269 0.020 -0.005 -0.411
C10 C9 #15 C8 37 37 37 0 120.246 0.269 0.019 -0.005 -0.411
C9 C10 #16 C11 37 37 37 0 119.754 -0.223 0.019 0.004 -0.411
C11 C10 #16 C9 37 37 37 0 119.754 -0.223 0.024 0.005 -0.411
C9 C10 #16 H14 37 37 5 0 120.250 -0.321 0.019 -0.004 0.250
H14 C10 #16 C9 5 37 37 0 120.250 -0.321 0.005 -0.001 0.279
C11 C10 #16 H14 37 37 5 0 119.995 -0.576 0.024 -0.009 0.250
H14 C10 #16 C11 5 37 37 0 119.995 -0.576 0.005 -0.002 0.279
C6 C11 #17 C10 37 37 37 0 120.638 0.661 0.029 -0.020 -0.411
C10 C11 #17 C6 37 37 37 0 120.638 0.661 0.024 -0.016 -0.411
C6 C11 #17 H15 37 37 5 0 120.299 -0.272 0.029 -0.005 0.250
H15 C11 #17 C6 5 37 37 0 120.299 -0.272 0.005 -0.001 0.279
C10 C11 #17 H15 37 37 5 0 119.055 -1.516 0.024 -0.023 0.250
H15 C11 #17 C10 5 37 37 0 119.055 -1.516 0.005 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8136
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C3 C6 #12 1 55 57 37 -0.368 0.000 0.020
C1 N1 C6 C3 #7 1 55 37 57 0.367 0.000 0.020
C3 N1 C6 C1 #3 57 55 37 1 -0.364 0.000 0.020
C1 N2 C2 H7 #24 1 40 3 28 -26.117 -0.075 -0.005
C1 N2 H7 C2 #5 1 40 28 3 24.887 -0.068 -0.005
C2 N2 H7 C1 #3 3 40 28 1 -25.168 -0.069 -0.005
N2 C2 N3 N4 #10 40 3 9 40 2.488 0.008 0.057
N2 C2 N4 N3 #6 40 3 40 9 -2.286 0.007 0.057
N3 C2 N4 N2 #4 9 3 40 40 2.486 0.008 0.057
N1 C3 N3 N5 #11 55 57 9 55 0.246 0.000 0.080
N1 C3 N5 N3 #6 55 57 55 9 -0.247 0.000 0.080
N3 C3 N5 N1 #2 9 57 55 55 0.226 0.000 0.080
C2 N4 H8 H9 #26 3 40 28 28 41.597 -0.266 -0.007
C2 N4 H9 H8 #25 3 40 28 28 -39.762 -0.243 -0.007
H8 N4 H9 C2 #5 28 40 28 3 38.825 -0.231 -0.007
C3 N5 H10 H11 #28 57 55 36 36 0.343 0.000 0.020
C3 N5 H11 H10 #27 57 55 36 36 -0.375 0.000 0.020
H10 N5 H11 C3 #7 36 55 36 57 0.360 0.000 0.020
N1 C6 C7 C11 #17 55 37 37 37 -1.560 0.002 0.035
N1 C6 C11 C7 #13 55 37 37 37 1.541 0.002 0.035
C7 C6 C11 N1 #2 37 37 37 55 -1.527 0.002 0.035
C6 C7 C8 H12 #29 37 37 37 5 0.942 0.000 0.015
C6 C7 H12 C8 #14 37 37 5 37 -0.946 0.000 0.015
C8 C7 H12 C6 #12 37 37 5 37 0.925 0.000 0.015
C7 C8 C9 H13 #30 37 37 37 5 0.141 0.000 0.015
C7 C8 H13 C9 #15 37 37 5 37 -0.141 0.000 0.015
C9 C8 H13 C7 #13 37 37 5 37 0.141 0.000 0.015
CL1 C9 C8 C10 #16 12 37 37 37 0.321 0.000 0.035
CL1 C9 C10 C8 #14 12 37 37 37 -0.321 0.000 0.035
C8 C9 C10 CL1 #1 37 37 37 12 0.322 0.000 0.035
C9 C10 C11 H14 #31 37 37 37 5 -0.285 0.000 0.015
C9 C10 H14 C11 #17 37 37 5 37 0.286 0.000 0.015
C11 C10 H14 C9 #15 37 37 5 37 -0.286 0.000 0.015
C6 C11 C10 H15 #32 37 37 37 5 0.881 0.000 0.015
C6 C11 H15 C10 #16 37 37 5 37 -0.878 0.000 0.015
C10 C11 H15 C6 #12 37 37 5 37 0.868 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9215
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C9 #15 C8 #14 C7 12 37 37 37 0 -179.897 0.000 0.000 7.000 0.000
CL1 C9 #15 C8 #14 H13 12 37 37 5 0 -0.060 0.000 0.000 7.000 0.000
CL1 C9 #15 C10 #16 C11 12 37 37 37 0 179.824 0.000 0.000 7.000 0.000
CL1 C9 #15 C10 #16 H14 12 37 37 5 0 -0.506 0.001 0.000 7.000 0.000
N1 C1 #3 N2 #4 C2 55 1 40 3 0 34.996 0.093 0.000 0.000 0.250
N1 C1 #3 N2 #4 H7 55 1 40 28 0 -174.276 0.006 0.000 0.000 0.250
N1 C1 #3 C4 #8 H1 55 1 1 5 0 69.865 0.020 0.000 0.000 0.300
N1 C1 #3 C4 #8 H2 55 1 1 5 0 -50.422 0.018 0.000 0.000 0.300
N1 C1 #3 C4 #8 H3 55 1 1 5 0 -170.235 0.019 0.000 0.000 0.300
N1 C1 #3 C5 #9 H4 55 1 1 5 0 -65.604 0.006 0.000 0.000 0.300
N1 C1 #3 C5 #9 H5 55 1 1 5 0 174.544 0.006 0.000 0.000 0.300
N1 C1 #3 C5 #9 H6 55 1 1 5 0 55.328 0.004 0.000 0.000 0.300
N1 C3 #7 N3 #6 C2 55 57 9 3 1 12.942 0.090 0.000 1.800 0.000
N1 C3 #7 N5 #11 H10 55 57 55 36 0 -179.581 0.001 0.273 8.025 0.692
N1 C3 #7 N5 #11 H11 55 57 55 36 0 0.834 0.966 0.273 8.025 0.692
N1 C6 #12 C7 #13 C8 55 37 37 37 0 179.052 0.002 0.000 7.000 0.000
N1 C6 #12 C7 #13 H12 55 37 37 5 0 0.150 0.000 0.000 7.000 0.000
N1 C6 #12 C11 #17 C10 55 37 37 37 0 -179.149 0.002 0.000 7.000 0.000
N1 C6 #12 C11 #17 H15 55 37 37 5 0 1.872 0.007 0.000 7.000 0.000
C1 N1 #2 C3 #7 N3 1 55 57 9 0 2.838 0.025 0.000 10.000 0.000
C1 N1 #2 C3 #7 N5 1 55 57 55 0 -176.867 0.036 -0.428 12.044 0.000
C1 N1 #2 C6 #12 C7 1 55 37 37 0 79.351 4.636 0.000 4.800 0.000
C1 N1 #2 C6 #12 C11 1 55 37 37 0 -102.449 4.577 0.000 4.800 0.000
C1 N2 #4 C2 #5 N3 1 40 3 9 0 -23.979 0.644 0.000 3.900 0.000
C1 N2 #4 C2 #5 N4 1 40 3 40 0 158.746 0.512 0.000 3.900 0.000
N2 C1 #3 N1 #2 C3 40 1 55 57 0 -24.800 0.000 0.000 0.000 0.000
N2 C1 #3 N1 #2 C6 40 1 55 37 0 154.774 0.000 0.000 0.000 0.000
N2 C1 #3 C4 #8 H1 40 1 1 5 0 -173.661 0.008 0.000 0.000 0.300
N2 C1 #3 C4 #8 H2 40 1 1 5 0 66.052 0.007 0.000 0.000 0.300
N2 C1 #3 C4 #8 H3 40 1 1 5 0 -53.762 0.008 0.000 0.000 0.300
N2 C1 #3 C5 #9 H4 40 1 1 5 0 177.606 0.001 0.000 0.000 0.300
N2 C1 #3 C5 #9 H5 40 1 1 5 0 57.754 0.001 0.000 0.000 0.300
N2 C1 #3 C5 #9 H6 40 1 1 5 0 -61.462 0.000 0.000 0.000 0.300
N2 C2 #5 N3 #6 C3 40 3 9 57 0 -2.549 0.032 0.000 16.000 0.000
N2 C2 #5 N4 #10 H8 40 3 40 28 0 -40.441 1.669 0.178 3.149 0.778
N2 C2 #5 N4 #10 H9 40 3 40 28 0 -173.865 0.056 0.178 3.149 0.778
C2 N2 #4 C1 #3 C4 3 40 1 1 0 -83.990 0.086 0.000 0.000 0.250
C2 N2 #4 C1 #3 C5 3 40 1 1 0 155.794 0.088 0.000 0.000 0.250
C2 N3 #6 C3 #7 N5 3 9 57 55 1 -167.328 0.087 0.000 1.800 0.000
N3 C2 #5 N2 #4 H7 9 3 40 28 0 -174.366 0.037 1.496 4.369 -0.417
N3 C2 #5 N4 #10 H8 9 3 40 28 0 142.282 1.501 1.496 4.369 -0.417
N3 C2 #5 N4 #10 H9 9 3 40 28 0 8.858 1.196 1.496 4.369 -0.417
N3 C3 #7 N1 #2 C6 9 57 55 37 0 -176.740 0.032 0.000 10.000 0.000
N3 C3 #7 N5 #11 H10 9 57 55 36 2 0.689 0.001 0.000 4.800 0.000
N3 C3 #7 N5 #11 H11 9 57 55 36 2 -178.896 0.002 0.000 4.800 0.000
C3 N1 #2 C1 #3 C4 57 55 1 1 0 93.368 0.000 0.000 0.000 0.000
C3 N1 #2 C1 #3 C5 57 55 1 1 0 -142.275 0.000 0.000 0.000 0.000
C3 N1 #2 C6 #12 C7 57 55 37 37 0 -101.071 4.623 0.000 4.800 0.000
C3 N1 #2 C6 #12 C11 57 55 37 37 0 77.129 4.562 0.000 4.800 0.000
C3 N3 #6 C2 #5 N4 57 9 3 40 0 174.488 0.148 0.000 16.000 0.000
C4 C1 #3 N1 #2 C6 1 1 55 37 0 -87.058 0.000 0.000 0.000 0.000
C4 C1 #3 N2 #4 H7 1 1 40 28 0 66.737 0.008 0.000 0.000 0.250
C4 C1 #3 C5 #9 H4 1 1 1 5 0 58.489 0.029 0.639 -0.630 0.264
C4 C1 #3 C5 #9 H5 1 1 1 5 0 -61.363 -0.012 0.639 -0.630 0.264
C4 C1 #3 C5 #9 H6 1 1 1 5 0 179.421 0.000 0.639 -0.630 0.264
C5 C1 #3 N1 #2 C6 1 1 55 37 0 37.299 0.000 0.000 0.000 0.000
C5 C1 #3 N2 #4 H7 1 1 40 28 0 -53.479 0.007 0.000 0.000 0.250
C5 C1 #3 C4 #8 H1 1 1 1 5 0 -55.502 0.076 0.639 -0.630 0.264
C5 C1 #3 C4 #8 H2 1 1 1 5 0 -175.789 0.001 0.639 -0.630 0.264
C5 C1 #3 C4 #8 H3 1 1 1 5 0 64.398 -0.051 0.639 -0.630 0.264
N4 C2 #5 N2 #4 H7 40 3 40 28 0 8.359 0.985 0.178 3.149 0.778
N5 C3 #7 N1 #2 C6 55 57 55 37 0 3.555 0.038 0.000 10.000 0.000
C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000
C6 C7 #13 C8 #14 H13 37 37 37 5 0 179.908 0.000 0.000 7.000 0.000
C6 C11 #17 C10 #16 C9 37 37 37 37 0 0.401 0.000 0.000 7.000 0.000
C6 C11 #17 C10 #16 H14 37 37 37 5 0 -179.270 0.001 0.000 7.000 0.000
C7 C6 #12 C11 #17 C10 37 37 37 37 0 -0.910 0.002 0.000 7.000 0.000
C7 C6 #12 C11 #17 H15 37 37 37 5 0 -179.890 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000
C8 C7 #13 C6 #12 C11 37 37 37 37 0 0.835 0.001 0.000 7.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.196 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H14 37 37 37 5 0 179.866 0.000 0.000 7.000 0.000
C9 C8 #14 C7 #13 H12 37 37 37 5 0 178.673 0.004 0.000 7.000 0.000
C9 C10 #16 C11 #17 H15 37 37 37 5 0 179.393 0.001 0.000 7.000 0.000
C10 C9 #15 C8 #14 H13 37 37 37 5 0 179.568 0.000 0.000 7.000 0.000
C11 C6 #12 C7 #13 H12 37 37 37 5 0 -178.067 0.008 0.000 7.000 0.000
H12 C7 #13 C8 #14 H13 5 37 37 5 0 -1.164 0.003 0.000 7.000 0.000
H14 C10 #16 C11 #17 H15 5 37 37 5 0 -0.278 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 26.9168
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-270.507 31.722 70.529 -38.808 -326.161 23.932
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #2 2.667 2.640 4.075 -1.435 -34.928 3.846 0.068
N3 #6 C1 #3 2.818 1.547 2.620 -1.072 -48.534 3.867 0.069
C3 #7 N2 #4 2.627 3.594 5.353 -1.759 -69.340 3.890 0.070
C4 #8 C2 #5 3.156 0.431 1.023 -0.592 0.000 3.961 0.068
C4 #8 N3 #6 3.535 -0.036 0.213 -0.249 0.000 3.867 0.069
C4 #8 C3 #7 3.286 0.150 0.573 -0.423 0.000 3.914 0.068
C5 #9 C2 #5 3.637 -0.039 0.198 -0.237 0.000 3.961 0.068
C5 #9 N3 #6 4.158 -0.059 0.027 -0.086 0.000 3.867 0.069
C5 #9 C3 #7 3.664 -0.053 0.156 -0.208 0.000 3.914 0.068
N4 #10 N1 #2 4.011 -0.064 0.034 -0.098 48.163 3.791 0.071
N4 #10 C1 #3 3.574 -0.035 0.218 -0.253 -50.155 3.914 0.070
N4 #10 C3 #7 3.507 -0.020 0.255 -0.275 -54.151 3.890 0.070
N4 #10 C4 #8 4.113 -0.064 0.037 -0.101 0.000 3.914 0.070
N5 #11 C1 #3 3.674 -0.064 0.112 -0.176 -43.324 3.819 0.068
N5 #11 N2 #4 3.925 -0.068 0.046 -0.113 51.622 3.791 0.071
N5 #11 C2 #5 3.389 0.016 0.324 -0.308 -30.050 3.846 0.068
C6 #12 CL1 #1 4.521 -0.110 0.044 -0.154 -4.488 4.142 0.136
C6 #12 N2 #4 3.590 0.008 0.308 -0.300 -19.560 4.055 0.068
C6 #12 C2 #5 4.023 -0.066 0.084 -0.150 15.651 4.095 0.067
C6 #12 N3 #6 3.584 -0.006 0.273 -0.278 -15.570 4.015 0.066
C6 #12 C4 #8 3.253 0.411 0.986 -0.575 0.000 4.075 0.067
C6 #12 C5 #9 2.889 2.046 3.274 -1.228 0.000 4.075 0.067
C6 #12 N5 #11 2.724 2.846 4.318 -1.472 -23.639 3.975 0.064
C7 #13 CL1 #1 3.997 -0.130 0.214 -0.344 1.634 4.142 0.136
C7 #13 C1 #3 3.248 0.421 1.001 -0.580 -9.725 4.075 0.067
C7 #13 N2 #4 4.551 -0.049 0.015 -0.064 8.869 4.055 0.068
C7 #13 N3 #6 4.516 -0.047 0.014 -0.061 7.102 4.015 0.066
C7 #13 C3 #7 3.294 0.298 0.807 -0.509 -10.165 4.055 0.066
C7 #13 C4 #8 3.425 0.143 0.555 -0.412 0.000 4.075 0.067
C7 #13 C5 #9 3.656 -0.013 0.257 -0.270 0.000 4.075 0.067
C7 #13 N5 #11 3.512 0.011 0.298 -0.288 10.549 3.975 0.064
C8 #14 N1 #2 3.684 -0.044 0.167 -0.211 6.932 3.975 0.064
C8 #14 C1 #3 4.524 -0.050 0.017 -0.067 -9.351 4.075 0.067
C8 #14 C3 #7 4.516 -0.049 0.016 -0.065 -9.925 4.055 0.066
C8 #14 C5 #9 4.627 -0.045 0.013 -0.058 0.000 4.075 0.067
C8 #14 N5 #11 4.487 -0.045 0.013 -0.058 8.283 3.975 0.064
C9 #15 N1 #2 4.171 -0.059 0.035 -0.094 -9.649 3.975 0.064
C9 #15 C6 #12 2.804 3.831 5.643 -1.812 5.390 4.193 0.068
C10 #16 N1 #2 3.678 -0.043 0.171 -0.213 6.944 3.975 0.064
C10 #16 C1 #3 4.649 -0.044 0.012 -0.056 -9.102 4.075 0.067
C10 #16 C3 #7 4.376 -0.055 0.025 -0.080 -10.239 4.055 0.066
C10 #16 C5 #9 4.424 -0.055 0.023 -0.078 0.000 4.075 0.067
C10 #16 N5 #11 4.252 -0.056 0.027 -0.083 8.736 3.975 0.064
C10 #16 C7 #13 2.793 3.980 5.837 -1.858 1.971 4.193 0.068
C11 #17 CL1 #1 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136
C11 #17 C1 #3 3.420 0.148 0.563 -0.416 -9.244 4.075 0.067
C11 #17 N2 #4 4.328 -0.059 0.029 -0.089 9.319 4.055 0.068
C11 #17 N3 #6 4.323 -0.056 0.025 -0.082 7.416 4.015 0.066
C11 #17 C3 #7 3.098 0.800 1.555 -0.755 -10.796 4.055 0.066
C11 #17 C4 #8 4.487 -0.052 0.019 -0.071 0.000 4.075 0.067
C11 #17 C5 #9 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
C11 #17 N5 #11 3.204 0.334 0.855 -0.521 11.547 3.975 0.064
C11 #17 C8 #14 2.789 4.043 5.921 -1.877 1.974 4.193 0.068
H1 #18 N1 #2 2.827 0.097 0.318 -0.221 0.000 3.409 0.033
H1 #18 N2 #4 3.381 -0.026 0.058 -0.084 0.000 3.563 0.030
H1 #18 C3 #7 3.832 -0.025 0.011 -0.036 0.000 3.563 0.029
H1 #18 C5 #9 2.755 0.331 0.649 -0.317 0.000 3.599 0.028
H1 #18 C6 #12 3.144 0.073 0.239 -0.166 0.000 3.793 0.025
H1 #18 C7 #13 2.910 0.281 0.555 -0.274 0.000 3.793 0.025
H1 #18 C8 #14 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H2 #19 N1 #2 2.673 0.271 0.588 -0.317 0.000 3.409 0.033
H2 #19 N2 #4 2.746 0.318 0.640 -0.322 0.000 3.563 0.030
H2 #19 C2 #5 3.003 0.087 0.276 -0.189 0.000 3.633 0.027
H2 #19 N3 #6 3.164 -0.012 0.106 -0.118 0.000 3.489 0.031
H2 #19 C3 #7 3.077 0.025 0.175 -0.149 0.000 3.563 0.029
H2 #19 C5 #9 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H2 #19 C6 #12 3.570 -0.020 0.053 -0.073 0.000 3.793 0.025
H2 #19 C7 #13 3.651 -0.023 0.040 -0.063 0.000 3.793 0.025
H3 #20 N1 #2 3.425 -0.033 0.031 -0.064 0.000 3.409 0.033
H3 #20 N2 #4 2.646 0.526 0.934 -0.408 0.000 3.563 0.030
H3 #20 C2 #5 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H3 #20 C5 #9 2.818 0.237 0.511 -0.274 0.000 3.599 0.028
H4 #21 N1 #2 2.840 0.087 0.302 -0.215 0.000 3.409 0.033
H4 #21 N2 #4 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030
H4 #21 C4 #8 2.784 0.284 0.580 -0.296 0.000 3.599 0.028
H4 #21 C6 #12 2.734 0.626 1.035 -0.408 0.000 3.793 0.025
H4 #21 C7 #13 3.161 0.065 0.226 -0.161 0.000 3.793 0.025
H4 #21 C8 #14 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025
H4 #21 C10 #16 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025
H4 #21 C11 #17 3.228 0.037 0.177 -0.140 0.000 3.793 0.025
H4 #21 H1 #18 2.566 0.019 0.131 -0.112 0.000 2.970 0.022
H5 #22 N1 #2 3.454 -0.032 0.028 -0.060 0.000 3.409 0.033
H5 #22 N2 #4 2.646 0.525 0.932 -0.407 0.000 3.563 0.030
H5 #22 C4 #8 2.792 0.272 0.563 -0.291 0.000 3.599 0.028
H5 #22 C6 #12 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025
H5 #22 H1 #18 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H5 #22 H3 #20 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H6 #23 N1 #2 2.751 0.168 0.432 -0.264 0.000 3.409 0.033
H6 #23 N2 #4 2.679 0.449 0.826 -0.377 0.000 3.563 0.030
H6 #23 C2 #5 3.799 -0.026 0.015 -0.041 0.000 3.633 0.027
H6 #23 C3 #7 3.752 -0.026 0.015 -0.041 0.000 3.563 0.029
H6 #23 C4 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #23 C6 #12 3.032 0.148 0.359 -0.210 0.000 3.793 0.025
H6 #23 C11 #17 3.086 0.107 0.295 -0.188 0.000 3.793 0.025
H7 #24 N1 #2 3.272 -0.034 0.022 -0.056 -20.777 3.146 0.036
H7 #24 C4 #8 2.749 0.073 0.280 -0.207 0.000 3.276 0.033
H7 #24 C5 #9 2.621 0.196 0.477 -0.281 0.000 3.276 0.033
H7 #24 N4 #10 2.378 -0.009 0.053 -0.062 -34.878 2.602 0.017
H7 #24 H3 #20 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021
H7 #24 H5 #22 2.431 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #24 H6 #23 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021
H8 #25 N2 #4 2.503 -0.016 0.028 -0.045 -31.963 2.602 0.017
H8 #25 H7 #24 2.240 0.026 0.144 -0.118 23.203 2.614 0.022
H9 #26 N3 #6 2.465 -0.017 0.029 -0.045 -25.786 2.561 0.018
H10 #27 N1 #2 3.201 -0.035 0.029 -0.064 -23.885 3.146 0.036
H10 #27 C2 #5 3.576 -0.027 0.012 -0.039 22.667 3.299 0.033
H10 #27 N3 #6 2.311 -0.005 0.063 -0.069 -30.896 2.561 0.018
H11 #28 N1 #2 2.625 0.092 0.326 -0.234 -29.030 3.146 0.036
H11 #28 C6 #12 2.483 0.691 1.172 -0.481 20.590 3.403 0.031
H11 #28 C7 #13 3.087 -0.012 0.106 -0.118 -7.146 3.403 0.031
H11 #28 C10 #16 3.569 -0.029 0.017 -0.046 -6.193 3.403 0.031
H11 #28 C11 #17 2.779 0.128 0.362 -0.234 -7.924 3.403 0.031
H12 #29 N1 #2 2.675 0.268 0.583 -0.316 -9.499 3.409 0.033
H12 #29 C1 #3 3.270 -0.012 0.093 -0.105 12.882 3.599 0.028
H12 #29 C3 #7 3.458 -0.028 0.042 -0.070 12.919 3.563 0.029
H12 #29 C4 #8 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H12 #29 C9 #15 3.393 -0.003 0.098 -0.102 1.921 3.793 0.025
H12 #29 C10 #16 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #29 C11 #17 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H12 #29 H1 #18 2.347 0.157 0.355 -0.198 0.000 2.970 0.022
H12 #29 H2 #19 3.005 -0.021 0.019 -0.040 0.000 2.970 0.022
H13 #30 CL1 #1 2.848 0.601 1.186 -0.585 -2.281 3.713 0.053
H13 #30 C6 #12 3.414 -0.006 0.091 -0.098 3.763 3.793 0.025
H13 #30 C10 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #30 C11 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H13 #30 H12 #29 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H14 #31 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053
H14 #31 C6 #12 3.418 -0.007 0.090 -0.097 3.759 3.793 0.025
H14 #31 C7 #13 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #31 C8 #14 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H15 #32 N1 #2 2.646 0.317 0.656 -0.339 -9.603 3.409 0.033
H15 #32 C1 #3 3.547 -0.028 0.034 -0.062 11.889 3.599 0.028
H15 #32 C3 #7 3.118 0.013 0.150 -0.137 14.305 3.563 0.029
H15 #32 C5 #9 3.453 -0.026 0.048 -0.074 0.000 3.599 0.028
H15 #32 N5 #11 3.279 -0.031 0.054 -0.084 -11.287 3.409 0.033
H15 #32 C7 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H15 #32 C8 #14 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H15 #32 C9 #15 3.395 -0.003 0.098 -0.101 1.920 3.793 0.025
H15 #32 H6 #23 2.840 -0.020 0.038 -0.058 0.000 2.970 0.022
H15 #32 H14 #31 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DABHAP
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 17
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18
O9 #9 32 O10 #10 32 N11 #11 9 C12 #12 3
C13 #13 2 C14 #14 2 N15 #15 9 C16 #16 3
N17 #17 40 O18 #18 6 C19 #19 1 C20 #20 1
H2 #21 5 H3 #22 5 H5 #23 5 H6 #24 5
H7 #25 28 H71 #26 28 H13 #27 5 H17 #28 28
H19 #29 5 H191 #30 5 H192 #31 5 H20 #32 5
H201 #33 5 H202 #34 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N
O9 #9 O2S O10 #10 O2S N11 #11 N=C C12 #12 C=N
C13 #13 C=C C14 #14 C=C N15 #15 N=C C16 #16 C=N
N17 #17 NC=N O18 #18 OC=C C19 #19 CR C20 #20 CR
H2 #21 HC H3 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HNCC H71 #26 HNCC H13 #27 HC H17 #28 HNCN
H19 #29 HC H191 #30 HC H192 #31 HC H20 #32 HC
H201 #33 HC H202 #34 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009
C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.497
O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.638 C12 #12 0.486
C13 #13 -0.136 C14 #14 0.248 N15 #15 -0.621 C16 #16 0.439
N17 #17 -0.500 O18 #18 -0.357 C19 #19 0.280 C20 #20 0.061
H2 #21 0.150 H3 #22 0.150 H5 #23 0.150 H6 #24 0.150
H7 #25 0.400 H71 #26 0.400 H13 #27 0.150 H17 #28 0.400
H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000
H201 #33 0.000 H202 #34 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000
O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000
N17 #17 0.000 O18 #18 0.000 C19 #19 0.000 C20 #20 0.000
H2 #21 0.000 H3 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H71 #26 0.000 H13 #27 0.000 H17 #28 0.000
H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000
H201 #33 0.000 H202 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -61.26979
Bond Stretching 2.16650
Angle Bending 16.77954
Out-of-Plane Bending 0.75437
Stretch-Bend 0.36669
Bond Torsion
Rotatable Bonds 5.32220
Ring Bonds 0.93177
Total Torsion 6.25396
Nonbonded
vdW Repulsion 72.14803
vdW Attraction -37.48184
Net vdW 34.66618
Electrostatic -122.25704
RMS gradient = 2.35E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.243 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.240 5.573
C1 #1 N7 #7 37 40 0 1.399 1.398 0.001 0.000 6.168
C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.206 5.573
C2 #2 H2 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573
C3 #3 H3 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.194 5.573
C4 #4 S8 #8 37 18 0 1.783 1.770 0.013 0.040 3.281
C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.200 5.573
C5 #5 H5 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 H6 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
N7 #7 H7 #25 40 28 0 1.015 1.018 -0.003 0.003 6.576
N7 #7 H71 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576
S8 #8 O9 #9 18 32 0 1.450 1.450 0.000 0.000 10.748
S8 #8 O10 #10 18 32 0 1.450 1.450 0.000 0.000 10.748
S8 #8 N11 #11 18 9 0 1.619 1.626 -0.007 0.015 4.465
N11 #11 C12 #12 9 3 0 1.295 1.290 0.005 0.020 10.077
C12 #12 C13 #13 3 2 1 1.488 1.468 0.020 0.132 4.565
C12 #12 N17 #17 3 40 0 1.371 1.370 0.001 0.000 6.110
C13 #13 C14 #14 2 2 0 1.346 1.333 0.013 0.104 9.505
C13 #13 H13 #27 2 5 0 1.079 1.083 -0.004 0.007 5.170
C14 #14 N15 #15 2 9 1 1.384 1.360 0.024 0.262 6.385
C14 #14 O18 #18 2 6 0 1.391 1.373 0.018 0.123 5.520
N15 #15 C16 #16 9 3 0 1.301 1.290 0.011 0.082 10.077
C16 #16 N17 #17 3 40 0 1.368 1.370 -0.002 0.002 6.110
C16 #16 C20 #20 3 1 0 1.505 1.492 0.013 0.050 4.190
N17 #17 H17 #28 40 28 0 1.011 1.018 -0.007 0.024 6.576
O18 #18 C19 #19 6 1 0 1.424 1.418 0.006 0.012 5.047
C19 #19 H19 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C19 #19 H191 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C19 #19 H192 #31 1 5 0 1.095 1.093 0.002 0.002 4.766
C20 #20 H20 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C20 #20 H201 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C20 #20 H202 #34 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.1665
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 118.875 119.977 -1.102 0.018 0.669
C2 C1 #1 N7 37 37 40 0 120.119 121.633 -1.514 0.053 1.045
C6 C1 #1 N7 37 37 40 0 120.141 121.633 -1.492 0.052 1.045
C1 C2 #2 C3 37 37 37 0 120.845 119.977 0.868 0.011 0.669
C1 C2 #2 H2 37 37 5 0 120.131 120.571 -0.440 0.002 0.563
C3 C2 #2 H2 37 37 5 0 119.024 120.571 -1.547 0.030 0.563
C2 C3 #3 C4 37 37 37 0 119.284 119.977 -0.693 0.007 0.669
C2 C3 #3 H3 37 37 5 0 119.649 120.571 -0.922 0.011 0.563
C4 C3 #3 H3 37 37 5 0 121.060 120.571 0.489 0.003 0.563
C3 C4 #4 C5 37 37 37 0 120.678 119.977 0.701 0.007 0.669
C3 C4 #4 S8 37 37 18 0 120.188 113.991 6.197 0.829 1.029
C5 C4 #4 S8 37 37 18 0 119.134 113.991 5.143 0.575 1.029
C4 C5 #5 C6 37 37 37 0 119.350 119.977 -0.627 0.006 0.669
C4 C5 #5 H5 37 37 5 0 120.742 120.571 0.171 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.893 120.571 -0.678 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.773 119.977 0.796 0.009 0.669
C1 C6 #6 H6 37 37 5 0 120.105 120.571 -0.466 0.003 0.563
C5 C6 #6 H6 37 37 5 0 119.121 120.571 -1.450 0.026 0.563
C1 N7 #7 H7 37 40 28 0 114.149 110.288 3.861 0.211 0.662
C1 N7 #7 H71 37 40 28 0 114.243 110.288 3.955 0.221 0.662
H7 N7 #7 H71 28 40 28 0 112.329 109.160 3.169 0.121 0.560
C4 S8 #8 O9 37 18 32 0 107.540 105.280 2.260 0.165 1.497
C4 S8 #8 O10 37 18 32 0 105.425 105.280 0.145 0.001 1.497
C4 S8 #8 N11 37 18 9 0 104.751 102.378 2.373 0.165 1.358
O9 S8 #8 O10 32 18 32 0 120.009 120.924 -0.915 0.029 1.569
O9 S8 #8 N11 32 18 9 0 109.602 109.945 -0.343 0.004 1.583
O10 S8 #8 N11 32 18 9 0 108.412 109.945 -1.533 0.082 1.583
S8 N11 #11 C12 18 9 3 0 124.357 114.743 9.614 2.278 1.205
N11 C12 #12 C13 9 3 2 1 128.660 122.253 6.407 0.714 0.831
N11 C12 #12 N17 9 3 40 0 117.093 128.078 -10.985 2.404 0.844
C13 C12 #12 N17 2 3 40 1 114.243 123.437 -9.194 1.794 0.910
C12 C13 #13 C14 3 2 2 1 117.464 111.297 6.167 0.435 0.545
C12 C13 #13 H13 3 2 5 1 121.937 117.291 4.646 0.223 0.487
C14 C13 #13 H13 2 2 5 0 120.597 121.004 -0.407 0.002 0.535
C13 C14 #14 N15 2 2 9 1 124.883 123.536 1.347 0.038 0.960
C13 C14 #14 O18 2 2 6 0 115.755 121.267 -5.512 0.773 1.117
N15 C14 #14 O18 9 2 6 1 119.362 120.520 -1.158 0.036 1.214
C14 N15 #15 C16 2 9 3 1 117.067 109.856 7.211 1.344 1.242
N15 C16 #16 N17 9 3 40 0 122.772 128.078 -5.306 0.540 0.844
N15 C16 #16 C20 9 3 1 0 118.899 119.788 -0.889 0.017 0.978
N17 C16 #16 C20 40 3 1 0 118.327 118.457 -0.130 0.000 0.979
C12 N17 #17 C16 3 40 3 0 123.558 128.240 -4.682 0.438 0.883
C12 N17 #17 H17 3 40 28 0 116.420 114.808 1.612 0.039 0.700
C16 N17 #17 H17 3 40 28 0 120.020 114.808 5.212 0.402 0.700
C14 O18 #18 C19 2 6 1 0 114.324 103.614 10.710 2.250 0.967
O18 C19 #19 H19 6 1 5 0 111.076 108.577 2.499 0.105 0.781
O18 C19 #19 H191 6 1 5 0 107.813 108.577 -0.764 0.010 0.781
O18 C19 #19 H192 6 1 5 0 111.123 108.577 2.546 0.109 0.781
H19 C19 #19 H191 5 1 5 0 107.824 108.836 -1.012 0.012 0.516
H19 C19 #19 H192 5 1 5 0 110.989 108.836 2.153 0.052 0.516
H191 C19 #19 H192 5 1 5 0 107.849 108.836 -0.987 0.011 0.516
C16 C20 #20 H20 3 1 5 0 110.737 108.385 2.352 0.078 0.650
C16 C20 #20 H201 3 1 5 0 109.485 108.385 1.100 0.017 0.650
C16 C20 #20 H202 3 1 5 0 109.256 108.385 0.871 0.011 0.650
H20 C20 #20 H201 5 1 5 0 109.142 108.836 0.306 0.001 0.516
H20 C20 #20 H202 5 1 5 0 109.160 108.836 0.324 0.001 0.516
H201 C20 #20 H202 5 1 5 0 109.034 108.836 0.198 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 16.7795
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -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 0 118.875 -1.102 0.025 0.029 -0.411
C6 C1 #1 C2 37 37 37 0 118.875 -1.102 0.025 0.029 -0.411
C2 C1 #1 N7 37 37 40 0 120.119 -1.514 0.025 -0.041 0.429
N7 C1 #1 C2 40 37 37 0 120.119 -1.514 0.001 -0.002 0.901
C6 C1 #1 N7 37 37 40 0 120.141 -1.492 0.025 -0.040 0.429
N7 C1 #1 C6 40 37 37 0 120.141 -1.492 0.001 -0.002 0.901
C1 C2 #2 C3 37 37 37 0 120.845 0.868 0.025 -0.023 -0.411
C3 C2 #2 C1 37 37 37 0 120.845 0.868 0.023 -0.021 -0.411
C1 C2 #2 H2 37 37 5 0 120.131 -0.440 0.025 -0.007 0.250
H2 C2 #2 C1 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279
C3 C2 #2 H2 37 37 5 0 119.024 -1.547 0.023 -0.023 0.250
H2 C2 #2 C3 5 37 37 0 119.024 -1.547 0.003 -0.004 0.279
C2 C3 #3 C4 37 37 37 0 119.284 -0.693 0.023 0.017 -0.411
C4 C3 #3 C2 37 37 37 0 119.284 -0.693 0.021 0.015 -0.411
C2 C3 #3 H3 37 37 5 0 119.649 -0.922 0.023 -0.013 0.250
H3 C3 #3 C2 5 37 37 0 119.649 -0.922 0.004 -0.002 0.279
C4 C3 #3 H3 37 37 5 0 121.060 0.489 0.021 0.007 0.250
H3 C3 #3 C4 5 37 37 0 121.060 0.489 0.004 0.001 0.279
C3 C4 #4 C5 37 37 37 0 120.678 0.701 0.021 -0.016 -0.411
C5 C4 #4 C3 37 37 37 0 120.678 0.701 0.023 -0.016 -0.411
C3 C4 #4 S8 37 37 18 0 120.188 6.197 0.021 0.100 0.300
S8 C4 #4 C3 18 37 37 0 120.188 6.197 0.013 0.103 0.500
C5 C4 #4 S8 37 37 18 0 119.134 5.143 0.023 0.087 0.300
S8 C4 #4 C5 18 37 37 0 119.134 5.143 0.013 0.086 0.500
C4 C5 #5 C6 37 37 37 0 119.350 -0.627 0.023 0.015 -0.411
C6 C5 #5 C4 37 37 37 0 119.350 -0.627 0.023 0.015 -0.411
C4 C5 #5 H5 37 37 5 0 120.742 0.171 0.023 0.002 0.250
H5 C5 #5 C4 5 37 37 0 120.742 0.171 0.003 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.893 -0.678 0.023 -0.010 0.250
H5 C5 #5 C6 5 37 37 0 119.893 -0.678 0.003 -0.002 0.279
C1 C6 #6 C5 37 37 37 0 120.773 0.796 0.025 -0.021 -0.411
C5 C6 #6 C1 37 37 37 0 120.773 0.796 0.023 -0.019 -0.411
C1 C6 #6 H6 37 37 5 0 120.105 -0.466 0.025 -0.007 0.250
H6 C6 #6 C1 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279
C5 C6 #6 H6 37 37 5 0 119.121 -1.450 0.023 -0.021 0.250
H6 C6 #6 C5 5 37 37 0 119.121 -1.450 0.003 -0.003 0.279
C1 N7 #7 H7 37 40 28 0 114.149 3.861 0.001 0.002 0.423
H7 N7 #7 C1 28 40 37 0 114.149 3.861 -0.003 -0.005 0.186
C1 N7 #7 H71 37 40 28 0 114.243 3.955 0.001 0.002 0.423
H71 N7 #7 C1 28 40 37 0 114.243 3.955 -0.003 -0.005 0.186
H7 N7 #7 H71 28 40 28 0 112.329 3.169 -0.003 -0.002 0.094
H71 N7 #7 H7 28 40 28 0 112.329 3.169 -0.003 -0.002 0.094
C4 S8 #8 O9 37 18 32 0 107.540 2.260 0.013 0.023 0.300
O9 S8 #8 C4 32 18 37 0 107.540 2.260 0.000 0.001 0.300
C4 S8 #8 O10 37 18 32 0 105.425 0.145 0.013 0.001 0.300
O10 S8 #8 C4 32 18 37 0 105.425 0.145 0.000 0.000 0.300
C4 S8 #8 N11 37 18 9 0 104.751 2.373 0.013 0.024 0.300
N11 S8 #8 C4 9 18 37 0 104.751 2.373 -0.007 -0.012 0.300
O9 S8 #8 O10 32 18 32 0 120.009 -0.915 0.000 0.000 0.404
O10 S8 #8 O9 32 18 32 0 120.009 -0.915 0.000 0.000 0.404
O9 S8 #8 N11 32 18 9 0 109.602 -0.343 0.000 0.000 0.300
N11 S8 #8 O9 9 18 32 0 109.602 -0.343 -0.007 0.002 0.300
O10 S8 #8 N11 32 18 9 0 108.412 -1.533 0.000 0.000 0.300
N11 S8 #8 O10 9 18 32 0 108.412 -1.533 -0.007 0.008 0.300
S8 N11 #11 C12 18 9 3 0 124.357 9.614 -0.007 -0.082 0.500
C12 N11 #11 S8 3 9 18 0 124.357 9.614 0.005 0.038 0.300
N11 C12 #12 C13 9 3 2 1 128.660 6.407 0.005 0.052 0.610
C13 C12 #12 N11 2 3 9 1 128.660 6.407 0.020 0.075 0.227
N11 C12 #12 N17 9 3 40 0 117.093 -10.985 0.005 -0.099 0.680
N17 C12 #12 N11 40 3 9 0 117.093 -10.985 0.001 -0.004 0.260
C13 C12 #12 N17 2 3 40 1 114.243 -9.194 0.020 -0.142 0.300
N17 C12 #12 C13 40 3 2 1 114.243 -9.194 0.001 -0.004 0.300
C12 C13 #13 C14 3 2 2 2 117.464 6.167 0.020 0.036 0.112
C14 C13 #13 C12 2 2 3 2 117.464 6.167 0.013 0.030 0.155
C12 C13 #13 H13 3 2 5 1 121.937 4.646 0.020 0.063 0.264
H13 C13 #13 C12 5 2 3 1 121.937 4.646 -0.004 -0.008 0.156
C14 C13 #13 H13 2 2 5 0 120.597 -0.407 0.013 -0.003 0.207
H13 C13 #13 C14 5 2 2 0 120.597 -0.407 -0.004 0.001 0.157
C13 C14 #14 N15 2 2 9 2 124.883 1.347 0.013 0.013 0.300
N15 C14 #14 C13 9 2 2 2 124.883 1.347 0.024 0.025 0.300
C13 C14 #14 O18 2 2 6 0 115.755 -5.512 0.013 -0.020 0.118
O18 C14 #14 C13 6 2 2 0 115.755 -5.512 0.018 -0.143 0.576
N15 C14 #14 O18 9 2 6 2 119.362 -1.158 0.024 -0.021 0.300
O18 C14 #14 N15 6 2 9 2 119.362 -1.158 0.018 -0.016 0.300
C14 N15 #15 C16 2 9 3 1 117.067 7.211 0.024 0.133 0.300
C16 N15 #15 C14 3 9 2 1 117.067 7.211 0.011 0.059 0.300
N15 C16 #16 N17 9 3 40 0 122.772 -5.306 0.011 -0.098 0.680
N17 C16 #16 N15 40 3 9 0 122.772 -5.306 -0.002 0.008 0.260
N15 C16 #16 C20 9 3 1 0 118.899 -0.889 0.011 -0.007 0.300
C20 C16 #16 N15 1 3 9 0 118.899 -0.889 0.013 -0.009 0.300
N17 C16 #16 C20 40 3 1 0 118.327 -0.130 -0.002 0.000 0.300
C20 C16 #16 N17 1 3 40 0 118.327 -0.130 0.013 -0.001 0.300
C12 N17 #17 C16 3 40 3 0 123.558 -4.682 0.001 -0.002 0.300
C16 N17 #17 C12 3 40 3 0 123.558 -4.682 -0.002 0.008 0.300
C12 N17 #17 H17 3 40 28 0 116.420 1.612 0.001 0.000 0.228
H17 N17 #17 C12 28 40 3 0 116.420 1.612 -0.007 -0.003 0.104
C16 N17 #17 H17 3 40 28 0 120.020 5.212 -0.002 -0.007 0.228
H17 N17 #17 C16 28 40 3 0 120.020 5.212 -0.007 -0.010 0.104
C14 O18 #18 C19 2 6 1 0 114.324 10.710 0.018 0.181 0.375
C19 O18 #18 C14 1 6 2 0 114.324 10.710 0.006 0.024 0.157
O18 C19 #19 H19 6 1 5 0 111.076 2.499 0.006 0.016 0.436
H19 C19 #19 O18 5 1 6 0 111.076 2.499 0.002 0.000 0.013
O18 C19 #19 H191 6 1 5 0 107.813 -0.764 0.006 -0.005 0.436
H191 C19 #19 O18 5 1 6 0 107.813 -0.764 0.001 0.000 0.013
O18 C19 #19 H192 6 1 5 0 111.123 2.546 0.006 0.016 0.436
H192 C19 #19 O18 5 1 6 0 111.123 2.546 0.002 0.000 0.013
H19 C19 #19 H191 5 1 5 0 107.824 -1.012 0.002 -0.001 0.115
H191 C19 #19 H19 5 1 5 0 107.824 -1.012 0.001 0.000 0.115
H19 C19 #19 H192 5 1 5 0 110.989 2.153 0.002 0.001 0.115
H192 C19 #19 H19 5 1 5 0 110.989 2.153 0.002 0.001 0.115
H191 C19 #19 H192 5 1 5 0 107.849 -0.987 0.001 0.000 0.115
H192 C19 #19 H191 5 1 5 0 107.849 -0.987 0.002 -0.001 0.115
C16 C20 #20 H20 3 1 5 0 110.737 2.352 0.013 0.012 0.157
H20 C20 #20 C16 5 1 3 0 110.737 2.352 0.000 0.000 0.115
C16 C20 #20 H201 3 1 5 0 109.485 1.100 0.013 0.006 0.157
H201 C20 #20 C16 5 1 3 0 109.485 1.100 0.001 0.000 0.115
C16 C20 #20 H202 3 1 5 0 109.256 0.871 0.013 0.004 0.157
H202 C20 #20 C16 5 1 3 0 109.256 0.871 0.001 0.000 0.115
H20 C20 #20 H201 5 1 5 0 109.142 0.306 0.000 0.000 0.115
H201 C20 #20 H20 5 1 5 0 109.142 0.306 0.001 0.000 0.115
H20 C20 #20 H202 5 1 5 0 109.160 0.324 0.000 0.000 0.115
H202 C20 #20 H20 5 1 5 0 109.160 0.324 0.001 0.000 0.115
H201 C20 #20 H202 5 1 5 0 109.034 0.198 0.001 0.000 0.115
H202 C20 #20 H201 5 1 5 0 109.034 0.198 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3667
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N7 #7 37 37 37 40 9.181 0.085 0.046
C2 C1 N7 C6 #6 37 37 40 37 -9.295 0.087 0.046
C6 C1 N7 C2 #2 37 37 40 37 9.297 0.087 0.046
C1 C2 C3 H2 #21 37 37 37 5 -0.061 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 0.061 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 -0.060 0.000 0.015
C2 C3 C4 H3 #22 37 37 37 5 -0.808 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.811 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.823 0.000 0.015
C3 C4 C5 S8 #8 37 37 37 18 0.000 0.000 0.035
C3 C4 S8 C5 #5 37 37 18 37 0.000 0.000 0.035
C5 C4 S8 C3 #3 37 37 18 37 0.000 0.000 0.035
C4 C5 C6 H5 #23 37 37 37 5 -1.238 0.001 0.015
C4 C5 H5 C6 #6 37 37 5 37 1.255 0.001 0.015
C6 C5 H5 C4 #4 37 37 5 37 -1.244 0.001 0.015
C1 C6 C5 H6 #24 37 37 37 5 0.204 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 -0.202 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.200 0.000 0.015
C1 N7 H7 H71 #26 37 40 28 28 43.330 0.165 0.004
C1 N7 H71 H7 #25 37 40 28 28 -43.370 0.165 0.004
H7 N7 H71 C1 #1 28 40 28 37 42.602 0.159 0.004
N11 C12 C13 N17 #17 9 3 2 40 -0.592 0.001 0.130
N11 C12 N17 C13 #13 9 3 40 2 0.520 0.001 0.130
C13 C12 N17 N11 #11 2 3 40 9 -0.507 0.001 0.130
C12 C13 C14 H13 #27 3 2 2 5 -0.474 0.000 0.012
C12 C13 H13 C14 #14 3 2 5 2 0.496 0.000 0.012
C14 C13 H13 C12 #12 2 2 5 3 -0.489 0.000 0.012
C13 C14 N15 O18 #18 2 2 9 6 0.000 0.000 0.020
C13 C14 O18 N15 #15 2 2 6 9 0.000 0.000 0.020
N15 C14 O18 C13 #13 9 2 6 2 0.000 0.000 0.020
N15 C16 N17 C20 #20 9 3 40 1 0.432 0.001 0.130
N15 C16 C20 N17 #17 9 3 1 40 -0.415 0.000 0.130
N17 C16 C20 N15 #15 40 3 1 9 0.412 0.000 0.130
C12 N17 C16 H17 #28 3 40 3 28 0.423 0.000 -0.005
C12 N17 H17 C16 #16 3 40 28 3 -0.393 0.000 -0.005
C16 N17 H17 C12 #12 3 40 28 3 0.407 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7544
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.927 0.008 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.003 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -2.007 0.009 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.421 0.001 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 4.953 0.052 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -174.811 0.057 0.000 7.000 0.000
C2 C1 #1 N7 #7 H7 37 37 40 28 0 -29.644 3.020 0.715 2.628 3.355
C2 C1 #1 N7 #7 H71 37 37 40 28 0 -160.831 1.079 0.715 2.628 3.355
C2 C3 #3 C4 #4 C5 37 37 37 37 0 1.111 0.003 0.000 7.000 0.000
C2 C3 #3 C4 #4 S8 37 37 37 18 0 -178.832 0.003 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -4.915 0.051 0.000 7.000 0.000
C3 C2 #2 C1 #1 N7 37 37 37 40 0 -174.286 0.069 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.071 0.002 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 177.489 0.013 0.000 7.000 0.000
C3 C4 #4 S8 #8 O9 37 37 18 32 0 13.817 -0.759 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 O10 37 37 18 32 0 -115.332 -1.439 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 N11 37 37 18 9 0 130.372 -0.975 0.000 -1.200 -0.300
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -178.004 0.008 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 177.760 0.011 0.000 7.000 0.000
C4 S8 #8 N11 #11 C12 37 18 9 3 0 -69.489 0.000 0.000 0.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -177.946 0.009 0.000 7.000 0.000
C5 C4 #4 S8 #8 O9 37 37 18 32 0 -166.126 -0.135 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 O10 37 37 18 32 0 64.725 -0.922 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 N11 37 37 18 9 0 -49.571 -0.717 0.000 -1.200 -0.300
C5 C6 #6 C1 #1 N7 37 37 37 40 0 174.322 0.069 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 175.014 0.053 0.000 7.000 0.000
C6 C1 #1 N7 #7 H7 37 37 40 28 0 161.120 1.049 0.715 2.628 3.355
C6 C1 #1 N7 #7 H71 37 37 40 28 0 29.933 3.005 0.715 2.628 3.355
C6 C5 #5 C4 #4 S8 37 37 37 18 0 178.872 0.003 0.000 7.000 0.000
N7 C1 #1 C2 #2 H2 40 37 37 5 0 5.643 0.068 0.000 7.000 0.000
N7 C1 #1 C6 #6 H6 40 37 37 5 0 -5.443 0.063 0.000 7.000 0.000
S8 C4 #4 C3 #3 H3 18 37 37 5 0 2.112 0.010 0.000 7.000 0.000
S8 C4 #4 C5 #5 H5 18 37 37 5 0 -2.568 0.014 0.000 7.000 0.000
S8 N11 #11 C12 #12 C13 18 9 3 2 0 0.659 0.002 0.000 16.000 0.000
S8 N11 #11 C12 #12 N17 18 9 3 40 0 179.994 0.000 0.000 16.000 0.000
O9 S8 #8 N11 #11 C12 32 18 9 3 0 45.636 0.000 0.000 0.000 0.000
O10 S8 #8 N11 #11 C12 32 18 9 3 0 178.331 0.000 0.000 0.000 0.000
N11 C12 #12 C13 #13 C14 9 3 2 2 1 178.357 0.002 0.296 1.514 0.481
N11 C12 #12 C13 #13 H13 9 3 2 5 1 -2.203 -0.756 -0.290 1.519 -0.470
N11 C12 #12 N17 #17 C16 9 3 40 3 0 -178.515 0.003 0.000 3.900 0.000
N11 C12 #12 N17 #17 H17 9 3 40 28 0 1.957 1.085 1.496 4.369 -0.417
C12 C13 #13 C14 #14 N15 3 2 2 9 0 0.213 0.000 0.000 12.000 0.000
C12 C13 #13 C14 #14 O18 3 2 2 6 0 -179.776 0.000 0.000 12.000 0.000
C12 N17 #17 C16 #16 N15 3 40 3 9 0 0.027 0.000 0.000 3.900 0.000
C12 N17 #17 C16 #16 C20 3 40 3 1 0 179.537 0.000 0.000 3.900 0.000
C13 C12 #12 N17 #17 C16 2 3 40 3 2 0.915 0.001 0.000 3.600 0.000
C13 C12 #12 N17 #17 H17 2 3 40 28 2 -178.613 0.002 0.000 3.600 0.000
C13 C14 #14 N15 #15 C16 2 2 9 3 1 0.744 0.000 0.000 1.800 0.000
C13 C14 #14 O18 #18 C19 2 2 6 1 0 -176.181 0.005 -1.953 3.953 -1.055
C14 C13 #13 C12 #12 N17 2 2 3 40 1 -0.994 0.001 0.000 2.500 0.000
C14 N15 #15 C16 #16 N17 2 9 3 40 0 -0.879 0.004 0.000 16.000 0.000
C14 N15 #15 C16 #16 C20 2 9 3 1 0 179.614 0.001 0.000 16.000 0.000
C14 O18 #18 C19 #19 H19 2 6 1 5 0 -63.261 0.002 0.000 0.000 0.306
C14 O18 #18 C19 #19 H191 2 6 1 5 0 178.809 0.000 0.000 0.000 0.306
C14 O18 #18 C19 #19 H192 2 6 1 5 0 60.822 0.000 0.000 0.000 0.306
N15 C14 #14 C13 #13 H13 9 2 2 5 0 -179.235 0.002 0.000 12.000 0.000
N15 C14 #14 O18 #18 C19 9 2 6 1 2 3.829 0.016 0.000 3.600 0.000
N15 C16 #16 N17 #17 H17 9 3 40 28 0 179.539 0.000 1.496 4.369 -0.417
N15 C16 #16 C20 #20 H20 9 3 1 5 0 -4.583 0.298 0.000 0.400 0.300
N15 C16 #16 C20 #20 H201 9 3 1 5 0 -124.974 0.564 0.000 0.400 0.300
N15 C16 #16 C20 #20 H202 9 3 1 5 0 115.683 0.621 0.000 0.400 0.300
C16 N15 #15 C14 #14 O18 3 9 2 6 1 -179.267 0.000 0.000 1.800 0.000
N17 C12 #12 C13 #13 H13 40 3 2 5 1 178.447 0.002 0.000 2.500 0.000
N17 C16 #16 C20 #20 H20 40 3 1 5 0 175.888 0.006 0.000 0.400 0.300
N17 C16 #16 C20 #20 H201 40 3 1 5 0 55.497 0.276 0.000 0.400 0.300
N17 C16 #16 C20 #20 H202 40 3 1 5 0 -63.847 0.325 0.000 0.400 0.300
O18 C14 #14 C13 #13 H13 6 2 2 5 0 0.775 0.002 0.000 12.000 0.000
C20 C16 #16 N17 #17 H17 1 3 40 28 0 -0.951 0.001 0.000 3.900 0.000
H2 C2 #2 C3 #3 H3 5 37 37 5 0 1.066 0.002 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.813 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.2540
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.269 34.666 72.148 -37.482 -122.257 5.322
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.798 3.922 5.763 -1.840 -0.079 4.193 0.068
C5 #5 C2 #2 2.792 4.005 5.870 -1.866 1.972 4.193 0.068
C6 #6 C3 #3 2.793 3.981 5.839 -1.858 1.971 4.193 0.068
N7 #7 C3 #3 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
N7 #7 C4 #4 4.191 -0.065 0.044 -0.109 0.634 4.055 0.068
N7 #7 C5 #5 3.704 -0.034 0.211 -0.245 8.956 4.055 0.068
S8 #8 C1 #1 4.580 -0.097 0.032 -0.129 10.736 4.100 0.133
S8 #8 C2 #2 4.058 -0.133 0.152 -0.285 -13.612 4.100 0.133
S8 #8 C6 #6 4.050 -0.133 0.156 -0.289 -13.641 4.100 0.133
O9 #9 C2 #2 4.333 -0.051 0.020 -0.071 7.388 3.955 0.064
O9 #9 C3 #3 2.944 1.107 1.977 -0.870 8.111 3.955 0.064
O9 #9 C5 #5 3.884 -0.064 0.081 -0.145 6.172 3.955 0.064
O10 #10 C3 #3 3.618 -0.034 0.196 -0.230 6.620 3.955 0.064
O10 #10 C5 #5 3.178 0.354 0.887 -0.532 7.522 3.955 0.064
O10 #10 C6 #6 4.481 -0.044 0.013 -0.057 7.146 3.955 0.064
N11 #11 C3 #3 3.840 -0.061 0.117 -0.178 6.127 4.015 0.066
N11 #11 C5 #5 3.119 0.631 1.313 -0.682 7.520 4.015 0.066
N11 #11 C6 #6 4.434 -0.051 0.018 -0.069 7.088 4.015 0.066
C12 #12 C3 #3 4.163 -0.066 0.054 -0.120 -5.741 4.095 0.067
C12 #12 C4 #4 3.269 0.412 0.989 -0.577 -0.328 4.095 0.067
C12 #12 C5 #5 3.674 -0.013 0.259 -0.271 -6.495 4.095 0.067
C12 #12 O9 #9 3.002 0.549 1.204 -0.654 -25.754 3.823 0.068
C12 #12 O10 #10 3.723 -0.067 0.096 -0.162 -20.835 3.823 0.068
C13 #13 C2 #2 4.724 -0.048 0.014 -0.062 1.415 4.193 0.068
C13 #13 C3 #3 3.827 -0.033 0.213 -0.246 1.742 4.193 0.068
C13 #13 C4 #4 3.427 0.271 0.773 -0.502 0.117 4.193 0.068
C13 #13 C5 #5 4.082 -0.066 0.095 -0.162 1.635 4.193 0.068
C13 #13 S8 #8 3.144 1.537 3.029 -1.491 -15.829 4.100 0.133
C13 #13 O9 #9 3.019 0.790 1.531 -0.740 9.537 3.955 0.064
C13 #13 O10 #10 4.538 -0.041 0.011 -0.052 6.379 3.955 0.064
C14 #14 C4 #4 4.644 -0.051 0.018 -0.069 -0.158 4.193 0.068
C14 #14 S8 #8 4.480 -0.107 0.042 -0.149 27.182 4.100 0.133
C14 #14 O9 #9 4.301 -0.053 0.022 -0.074 -12.289 3.955 0.064
C14 #14 N11 #11 3.658 -0.031 0.213 -0.244 -10.616 4.015 0.066
N15 #15 N11 #11 4.117 -0.059 0.025 -0.084 31.570 3.789 0.072
N15 #15 C12 #12 2.830 1.585 2.669 -1.084 -26.079 3.892 0.069
C16 #16 N11 #11 3.555 -0.034 0.215 -0.249 -19.351 3.892 0.069
C16 #16 C13 #13 2.746 3.678 5.436 -1.757 -5.302 4.095 0.067
N17 #17 C4 #4 4.476 -0.052 0.019 -0.071 0.330 4.055 0.068
N17 #17 C5 #5 4.586 -0.047 0.014 -0.060 5.372 4.055 0.068
N17 #17 S8 #8 3.816 -0.133 0.211 -0.344 -48.214 3.945 0.138
N17 #17 O9 #9 4.309 -0.047 0.012 -0.060 24.759 3.767 0.072
N17 #17 C14 #14 2.672 4.419 6.410 -1.992 -11.330 4.055 0.068
O18 #18 C12 #12 3.684 -0.065 0.099 -0.164 -11.553 3.799 0.067
O18 #18 C16 #16 3.562 -0.053 0.151 -0.205 -10.798 3.799 0.067
O18 #18 N17 #17 4.063 -0.058 0.024 -0.083 14.398 3.742 0.071
C19 #19 C13 #13 3.585 0.019 0.325 -0.306 -2.601 4.075 0.067
C19 #19 N15 #15 2.659 2.960 4.513 -1.553 -15.985 3.867 0.069
C19 #19 C16 #16 3.959 -0.068 0.068 -0.136 10.182 3.961 0.068
C20 #20 C12 #12 3.761 -0.060 0.130 -0.190 1.936 3.961 0.068
C20 #20 C13 #13 4.251 -0.062 0.039 -0.101 -0.639 4.075 0.067
C20 #20 C14 #14 3.684 -0.022 0.235 -0.257 1.008 4.075 0.067
H2 #21 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #21 C5 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H2 #21 C6 #6 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H2 #21 N7 #7 2.663 0.485 0.877 -0.392 -12.395 3.563 0.030
H3 #22 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025
H3 #22 C5 #5 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H3 #22 C6 #6 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #22 S8 #8 2.918 0.316 0.773 -0.458 18.843 3.643 0.054
H3 #22 O9 #9 2.561 0.447 0.853 -0.407 -12.402 3.368 0.034
H3 #22 C13 #13 3.913 -0.024 0.016 -0.040 -1.705 3.793 0.025
H3 #22 H2 #21 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H5 #23 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #23 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #23 C3 #3 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H5 #23 S8 #8 2.889 0.374 0.862 -0.488 19.028 3.643 0.054
H5 #23 O10 #10 3.040 -0.011 0.123 -0.134 -10.477 3.368 0.034
H5 #23 N11 #11 2.875 0.106 0.325 -0.219 -10.866 3.489 0.031
H5 #23 C12 #12 3.575 -0.027 0.034 -0.061 6.672 3.633 0.027
H6 #24 C2 #2 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H6 #24 C3 #3 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H6 #24 C4 #4 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H6 #24 N7 #7 2.662 0.486 0.879 -0.392 -12.396 3.563 0.030
H6 #24 H5 #23 2.468 0.061 0.204 -0.144 2.226 2.970 0.022
H7 #25 C2 #2 2.589 0.402 0.770 -0.368 -5.662 3.403 0.031
H7 #25 C6 #6 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031
H7 #25 H2 #21 2.423 0.015 0.121 -0.106 8.057 2.792 0.021
H71 #26 C2 #2 3.283 -0.030 0.050 -0.079 -4.484 3.403 0.031
H71 #26 C6 #6 2.592 0.396 0.761 -0.365 -5.656 3.403 0.031
H71 #26 H6 #24 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H13 #27 C2 #2 4.035 -0.022 0.011 -0.033 -1.829 3.793 0.025
H13 #27 C3 #3 3.080 0.112 0.302 -0.190 -2.387 3.793 0.025
H13 #27 C4 #4 3.017 0.161 0.378 -0.217 -0.146 3.793 0.025
H13 #27 C5 #5 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025
H13 #27 S8 #8 2.906 0.339 0.809 -0.470 25.225 3.643 0.054
H13 #27 O9 #9 2.467 0.725 1.242 -0.517 -12.866 3.368 0.034
H13 #27 N11 #11 2.870 0.109 0.331 -0.222 -8.162 3.489 0.031
H13 #27 N15 #15 3.388 -0.030 0.045 -0.076 -6.748 3.489 0.031
H13 #27 C16 #16 3.824 -0.025 0.014 -0.039 5.645 3.633 0.027
H13 #27 N17 #17 3.400 -0.027 0.054 -0.081 -5.414 3.563 0.030
H13 #27 O18 #18 2.520 0.478 0.903 -0.425 -5.185 3.325 0.035
H13 #27 H3 #22 2.975 -0.022 0.021 -0.043 2.470 2.970 0.022
H17 #28 N11 #11 2.423 -0.015 0.036 -0.051 -25.699 2.561 0.018
H17 #28 C13 #13 3.321 -0.031 0.043 -0.073 -4.007 3.403 0.031
H17 #28 C14 #14 3.683 -0.026 0.011 -0.037 8.813 3.403 0.031
H17 #28 C20 #20 2.626 0.189 0.467 -0.278 2.271 3.276 0.033
H19 #29 C13 #13 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025
H19 #29 C14 #14 2.683 0.774 1.234 -0.460 0.000 3.793 0.025
H19 #29 N15 #15 2.619 0.478 0.877 -0.399 0.000 3.489 0.031
H19 #29 C16 #16 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027
H191 #30 C14 #14 3.281 0.020 0.146 -0.126 0.000 3.793 0.025
H191 #30 N15 #15 3.745 -0.027 0.012 -0.039 0.000 3.489 0.031
H192 #31 C13 #13 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025
H192 #31 C14 #14 2.666 0.832 1.311 -0.479 0.000 3.793 0.025
H192 #31 N15 #15 2.640 0.430 0.809 -0.379 0.000 3.489 0.031
H192 #31 C16 #16 3.853 -0.025 0.013 -0.037 0.000 3.633 0.027
H20 #32 C14 #14 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025
H20 #32 N15 #15 2.525 0.756 1.261 -0.504 0.000 3.489 0.031
H20 #32 N17 #17 3.378 -0.026 0.058 -0.084 0.000 3.563 0.030
H201 #33 N15 #15 3.154 -0.011 0.110 -0.120 0.000 3.489 0.031
H201 #33 N17 #17 2.730 0.347 0.681 -0.334 0.000 3.563 0.030
H201 #33 H17 #28 2.616 -0.017 0.048 -0.065 0.000 2.792 0.021
H202 #34 N15 #15 3.099 0.001 0.136 -0.135 0.000 3.489 0.031
H202 #34 N17 #17 2.783 0.261 0.556 -0.295 0.000 3.563 0.030
H202 #34 H17 #28 2.723 -0.021 0.029 -0.050 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DABLIB
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 22 C2 #2 1 C3 #3 22 F1 #4 11
F2 #5 11 H1 #6 5 H2 #7 5 C1B #8 22
C1J #9 22 H2J #10 5 C2H #11 1 H1B #12 5
C1H #13 22 C3H #14 22 H1J #15 5 H2H #16 5
H2B #17 5 H1H #18 5 F1H #19 11 F2H #20 11
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR3R C2 #2 CR C3 #3 CR3R F1 #4 F
F2 #5 F H1 #6 HC H2 #7 HC C1B #8 CR3R
C1J #9 CR3R H2J #10 HC C2H #11 CR H1B #12 HC
C1H #13 CR3R C3H #14 CR3R H1J #15 HC H2H #16 HC
H2B #17 HC H1H #18 HC F1H #19 F F2H #20 F
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.195 C2 #2 0.190 C3 #3 0.463 F1 #4 -0.232
F2 #5 -0.232 H1 #6 0.100 H2 #7 0.000 C1B #8 -0.195
C1J #9 -0.195 H2J #10 0.000 C2H #11 0.190 H1B #12 0.100
C1H #13 -0.195 C3H #14 0.463 H1J #15 0.100 H2H #16 0.000
H2B #17 0.000 H1H #18 0.100 F1H #19 -0.232 F2H #20 -0.232
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 F1 #4 0.000
F2 #5 0.000 H1 #6 0.000 H2 #7 0.000 C1B #8 0.000
C1J #9 0.000 H2J #10 0.000 C2H #11 0.000 H1B #12 0.000
C1H #13 0.000 C3H #14 0.000 H1J #15 0.000 H2H #16 0.000
H2B #17 0.000 H1H #18 0.000 F1H #19 0.000 F2H #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -0.78636
Bond Stretching 0.92303
Angle Bending 7.79435
Out-of-Plane Bending 0.00000
Stretch-Bend -0.70921
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 14.50129
Total Torsion 14.50129
Nonbonded
vdW Repulsion 19.71748
vdW Attraction -14.03975
Net vdW 5.67773
Electrostatic -28.97355
RMS gradient = 2.23E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 22 1 0 1.494 1.482 0.012 0.042 4.286
C1 #1 C3 #3 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1 #1 H1 #6 22 5 0 1.083 1.082 0.001 0.001 5.191
C1 #1 C1B #8 22 22 0 1.520 1.499 0.021 0.117 3.969
C2 #2 H2 #7 1 5 0 1.097 1.093 0.004 0.005 4.766
C2 #2 C1J #9 1 22 0 1.494 1.482 0.012 0.042 4.286
C2 #2 H2J #10 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 F1 #4 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3 #3 F2 #5 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3 #3 C1B #8 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1B #8 C2H #11 22 1 0 1.494 1.482 0.012 0.042 4.286
C1B #8 H1B #12 22 5 0 1.083 1.082 0.001 0.001 5.191
C1J #9 C1H #13 22 22 0 1.520 1.499 0.021 0.117 3.969
C1J #9 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1J #9 H1J #15 22 5 0 1.083 1.082 0.001 0.001 5.191
C2H #11 C1H #13 1 22 0 1.494 1.482 0.012 0.042 4.286
C2H #11 H2H #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C2H #11 H2B #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C1H #13 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1H #13 H1H #18 22 5 0 1.083 1.082 0.001 0.001 5.191
C3H #14 F1H #19 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3H #14 F2H #20 22 11 0 1.375 1.389 -0.014 0.074 5.296
TOTAL BOND STRAIN ENERGY = 0.9230
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 1 22 22 0 119.283 118.246 1.037 0.020 0.871
C2 C1 #1 H1 1 22 5 0 111.994 111.788 0.206 0.001 0.604
C2 C1 #1 C1B 1 22 22 0 122.339 118.246 4.093 0.311 0.871
C3 C1 #1 H1 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C3 C1 #1 C1B 22 22 22 3 59.243 60.000 -0.757 0.002 0.171
H1 C1 #1 C1B 5 22 22 0 118.303 117.875 0.428 0.002 0.583
C1 C2 #2 H2 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1 C2 #2 C1J 22 1 22 0 115.322 111.226 4.096 0.354 0.990
C1 C2 #2 H2J 22 1 5 0 108.577 110.380 -1.803 0.045 0.618
H2 C2 #2 C1J 5 1 22 0 108.577 110.380 -1.803 0.045 0.618
H2 C2 #2 H2J 5 1 5 0 105.975 108.836 -2.861 0.094 0.516
C1J C2 #2 H2J 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1 C3 #3 F1 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1 C3 #3 F2 22 22 11 0 121.044 116.086 4.958 0.552 1.062
C1 C3 #3 C1B 22 22 22 3 61.514 60.000 1.514 0.008 0.171
F1 C3 #3 F2 11 22 11 0 107.395 102.859 4.536 0.703 1.610
F1 C3 #3 C1B 11 22 22 0 120.119 116.086 4.033 0.368 1.062
F2 C3 #3 C1B 11 22 22 0 121.044 116.086 4.958 0.552 1.062
C1 C1B #8 C3 22 22 22 3 59.243 60.000 -0.757 0.002 0.171
C1 C1B #8 C2H 22 22 1 0 122.339 118.246 4.093 0.311 0.871
C1 C1B #8 H1B 22 22 5 0 118.304 117.875 0.429 0.002 0.583
C3 C1B #8 C2H 22 22 1 0 119.283 118.246 1.037 0.020 0.871
C3 C1B #8 H1B 22 22 5 0 116.094 117.875 -1.781 0.041 0.583
C2H C1B #8 H1B 1 22 5 0 111.994 111.788 0.206 0.001 0.604
C2 C1J #9 C1H 1 22 22 0 122.339 118.246 4.093 0.311 0.871
C2 C1J #9 C3H 1 22 22 0 119.283 118.246 1.037 0.020 0.871
C2 C1J #9 H1J 1 22 5 0 111.994 111.788 0.206 0.001 0.604
C1H C1J #9 C3H 22 22 22 3 59.243 60.000 -0.757 0.002 0.171
C1H C1J #9 H1J 22 22 5 0 118.303 117.875 0.428 0.002 0.583
C3H C1J #9 H1J 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C1B C2H #11 C1H 22 1 22 0 115.321 111.226 4.095 0.354 0.990
C1B C2H #11 H2H 22 1 5 0 108.578 110.380 -1.802 0.045 0.618
C1B C2H #11 H2B 22 1 5 0 108.994 110.380 -1.386 0.026 0.618
C1H C2H #11 H2H 22 1 5 0 108.994 110.380 -1.386 0.026 0.618
C1H C2H #11 H2B 22 1 5 0 108.578 110.380 -1.802 0.045 0.618
H2H C2H #11 H2B 5 1 5 0 105.973 108.836 -2.863 0.095 0.516
C1J C1H #13 C2H 22 22 1 0 122.339 118.246 4.093 0.311 0.871
C1J C1H #13 C3H 22 22 22 3 59.243 60.000 -0.757 0.002 0.171
C1J C1H #13 H1H 22 22 5 0 118.304 117.875 0.429 0.002 0.583
C2H C1H #13 C3H 1 22 22 0 119.283 118.246 1.037 0.020 0.871
C2H C1H #13 H1H 1 22 5 0 111.994 111.788 0.206 0.001 0.604
C3H C1H #13 H1H 22 22 5 0 116.094 117.875 -1.781 0.041 0.583
C1J C3H #14 C1H 22 22 22 3 61.514 60.000 1.514 0.008 0.171
C1J C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1J C3H #14 F2H 22 22 11 0 121.044 116.086 4.958 0.552 1.062
C1H C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1H C3H #14 F2H 22 22 11 0 121.044 116.086 4.958 0.552 1.062
F1H C3H #14 F2H 11 22 11 0 107.395 102.859 4.536 0.703 1.610
TOTAL ANGLE STRAIN ENERGY = 7.7943
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 1 22 22 0 119.283 1.037 0.012 0.006 0.199
C3 C1 #1 C2 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039
C2 C1 #1 H1 1 22 5 0 111.994 0.206 0.012 0.000 0.067
H1 C1 #1 C2 5 22 1 0 111.994 0.206 0.001 0.000 0.174
C2 C1 #1 C1B 1 22 22 0 122.339 4.093 0.012 0.024 0.199
C1B C1 #1 C2 22 22 1 0 122.339 4.093 0.021 0.008 0.039
C3 C1 #1 H1 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1 C1 #1 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
H1 C1 #1 C1B 5 22 22 0 118.303 0.428 0.001 0.000 0.181
C1B C1 #1 H1 22 22 5 0 118.303 0.428 0.021 0.002 0.108
C1 C2 #2 H2 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2 C2 #2 C1 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1 C2 #2 C1J 22 1 22 0 115.322 4.096 0.012 0.036 0.300
C1J C2 #2 C1 22 1 22 0 115.322 4.096 0.012 0.036 0.300
C1 C2 #2 H2J 22 1 5 0 108.577 -1.803 0.012 -0.014 0.267
H2J C2 #2 C1 5 1 22 0 108.577 -1.803 0.004 -0.001 0.055
H2 C2 #2 C1J 5 1 22 0 108.577 -1.803 0.004 -0.001 0.055
C1J C2 #2 H2 22 1 5 0 108.577 -1.803 0.012 -0.014 0.267
H2 C2 #2 H2J 5 1 5 0 105.975 -2.861 0.004 -0.003 0.115
H2J C2 #2 H2 5 1 5 0 105.975 -2.861 0.004 -0.003 0.115
C1J C2 #2 H2J 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2J C2 #2 C1J 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1 C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1 C3 #3 C1 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1 C3 #3 F2 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300
F2 C3 #3 C1 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300
F1 C3 #3 F2 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F2 C3 #3 F1 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F1 C3 #3 C1B 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1B C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F2 C3 #3 C1B 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300
C1B C3 #3 F2 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300
C1 C1B #8 C2H 22 22 1 0 122.339 4.093 0.021 0.008 0.039
C2H C1B #8 C1 1 22 22 0 122.339 4.093 0.012 0.024 0.199
C1 C1B #8 H1B 22 22 5 0 118.304 0.429 0.021 0.002 0.108
H1B C1B #8 C1 5 22 22 0 118.304 0.429 0.001 0.000 0.181
C3 C1B #8 C2H 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039
C2H C1B #8 C3 1 22 22 0 119.283 1.037 0.012 0.006 0.199
C3 C1B #8 H1B 22 22 5 0 116.094 -1.781 -0.013 0.006 0.108
H1B C1B #8 C3 5 22 22 0 116.094 -1.781 0.001 -0.001 0.181
C2H C1B #8 H1B 1 22 5 0 111.994 0.206 0.012 0.000 0.067
H1B C1B #8 C2H 5 22 1 0 111.994 0.206 0.001 0.000 0.174
C2 C1J #9 C1H 1 22 22 0 122.339 4.093 0.012 0.024 0.199
C1H C1J #9 C2 22 22 1 0 122.339 4.093 0.021 0.008 0.039
C2 C1J #9 C3H 1 22 22 0 119.283 1.037 0.012 0.006 0.199
C3H C1J #9 C2 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039
C2 C1J #9 H1J 1 22 5 0 111.994 0.206 0.012 0.000 0.067
H1J C1J #9 C2 5 22 1 0 111.994 0.206 0.001 0.000 0.174
C1H C1J #9 H1J 22 22 5 0 118.303 0.428 0.021 0.002 0.108
H1J C1J #9 C1H 5 22 22 0 118.303 0.428 0.001 0.000 0.181
C3H C1J #9 H1J 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1J C1J #9 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C1B C2H #11 C1H 22 1 22 0 115.321 4.095 0.012 0.036 0.300
C1H C2H #11 C1B 22 1 22 0 115.321 4.095 0.012 0.036 0.300
C1B C2H #11 H2H 22 1 5 0 108.578 -1.802 0.012 -0.014 0.267
H2H C2H #11 C1B 5 1 22 0 108.578 -1.802 0.004 -0.001 0.055
C1B C2H #11 H2B 22 1 5 0 108.994 -1.386 0.012 -0.011 0.267
H2B C2H #11 C1B 5 1 22 0 108.994 -1.386 0.004 -0.001 0.055
C1H C2H #11 H2H 22 1 5 0 108.994 -1.386 0.012 -0.011 0.267
H2H C2H #11 C1H 5 1 22 0 108.994 -1.386 0.004 -0.001 0.055
C1H C2H #11 H2B 22 1 5 0 108.578 -1.802 0.012 -0.014 0.267
H2B C2H #11 C1H 5 1 22 0 108.578 -1.802 0.004 -0.001 0.055
H2H C2H #11 H2B 5 1 5 0 105.973 -2.863 0.004 -0.003 0.115
H2B C2H #11 H2H 5 1 5 0 105.973 -2.863 0.004 -0.003 0.115
C1J C1H #13 C2H 22 22 1 0 122.339 4.093 0.021 0.008 0.039
C2H C1H #13 C1J 1 22 22 0 122.339 4.093 0.012 0.024 0.199
C1J C1H #13 H1H 22 22 5 0 118.304 0.429 0.021 0.002 0.108
H1H C1H #13 C1J 5 22 22 0 118.304 0.429 0.001 0.000 0.181
C2H C1H #13 C3H 1 22 22 0 119.283 1.037 0.012 0.006 0.199
C3H C1H #13 C2H 22 22 1 0 119.283 1.037 -0.013 -0.001 0.039
C2H C1H #13 H1H 1 22 5 0 111.994 0.206 0.012 0.000 0.067
H1H C1H #13 C2H 5 22 1 0 111.994 0.206 0.001 0.000 0.174
C3H C1H #13 H1H 22 22 5 0 116.094 -1.781 -0.013 0.006 0.108
H1H C1H #13 C3H 5 22 22 0 116.094 -1.781 0.001 -0.001 0.181
C1J C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1H C3H #14 C1J 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1J C3H #14 F2H 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300
F2H C3H #14 C1J 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300
C1H C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1H C3H #14 C1H 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1H C3H #14 F2H 22 22 11 0 121.044 4.958 -0.013 -0.049 0.300
F2H C3H #14 C1H 11 22 22 0 121.044 4.958 -0.014 -0.051 0.300
F1H C3H #14 F2H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F2H C3H #14 F1H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7092
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C1J #9 C1H 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236
C1 C2 #2 C1J #9 C3H 22 1 22 22 0 -70.190 0.016 0.000 0.000 0.236
C1 C2 #2 C1J #9 H1J 22 1 22 5 0 149.424 0.122 0.000 0.000 0.236
C1 C3 #3 C1B #8 C2H 22 22 22 1 0 -112.332 0.227 0.000 0.000 0.236
C1 C3 #3 C1B #8 H1B 22 22 22 5 0 108.840 0.216 0.000 0.000 0.236
C1 C1B #8 C3 #3 F1 22 22 22 11 0 -110.196 0.221 0.000 0.000 0.236
C1 C1B #8 C3 #3 F2 22 22 22 11 0 110.989 0.223 0.000 0.000 0.236
C1 C1B #8 C2H #11 C1H 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236
C1 C1B #8 C2H #11 H2H 22 22 1 5 0 -122.608 0.235 0.000 0.000 0.236
C1 C1B #8 C2H #11 H2B 22 22 1 5 0 122.386 0.235 0.000 0.000 0.236
C2 C1 #1 C3 #3 F1 1 22 22 11 0 -137.473 0.190 0.000 0.000 0.236
C2 C1 #1 C3 #3 F2 1 22 22 11 0 1.342 0.236 0.000 0.000 0.236
C2 C1 #1 C3 #3 C1B 1 22 22 22 0 112.331 0.227 0.000 0.000 0.236
C2 C1 #1 C1B #8 C3 1 22 22 22 0 -107.271 0.211 0.000 0.000 0.236
C2 C1 #1 C1B #8 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236
C2 C1 #1 C1B #8 H1B 1 22 22 5 0 147.608 0.133 0.000 0.000 0.236
C2 C1J #9 C1H #13 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236
C2 C1J #9 C1H #13 C3H 1 22 22 22 0 -107.271 0.211 0.000 0.000 0.236
C2 C1J #9 C1H #13 H1H 1 22 22 5 0 147.608 0.133 0.000 0.000 0.236
C2 C1J #9 C3H #14 C1H 1 22 22 22 0 112.331 0.227 0.000 0.000 0.236
C2 C1J #9 C3H #14 F1H 1 22 22 11 0 -137.473 0.190 0.000 0.000 0.236
C2 C1J #9 C3H #14 F2H 1 22 22 11 0 1.342 0.236 0.000 0.000 0.236
C3 C1 #1 C2 #2 H2 22 22 1 5 0 167.426 0.025 0.000 0.000 0.236
C3 C1 #1 C2 #2 C1J 22 22 1 22 0 -70.190 0.016 0.000 0.000 0.236
C3 C1 #1 C2 #2 H2J 22 22 1 5 0 52.417 0.009 0.000 0.000 0.236
C3 C1 #1 C1B #8 C2H 22 22 22 1 0 107.271 0.211 0.000 0.000 0.236
C3 C1 #1 C1B #8 H1B 22 22 22 5 0 -105.120 0.202 0.000 0.000 0.236
C3 C1B #8 C1 #1 H1 22 22 22 5 0 105.120 0.202 0.000 0.000 0.236
C3 C1B #8 C2H #11 C1H 22 22 1 22 0 70.190 0.016 0.000 0.000 0.236
C3 C1B #8 C2H #11 H2H 22 22 1 5 0 -52.418 0.009 0.000 0.000 0.236
C3 C1B #8 C2H #11 H2B 22 22 1 5 0 -167.424 0.025 0.000 0.000 0.236
F1 C3 #3 C1 #1 H1 11 22 22 5 0 1.357 0.236 0.000 0.000 0.236
F1 C3 #3 C1 #1 C1B 11 22 22 22 0 110.196 0.221 0.000 0.000 0.236
F1 C3 #3 C1B #8 C2H 11 22 22 1 0 137.472 0.190 0.000 0.000 0.236
F1 C3 #3 C1B #8 H1B 11 22 22 5 0 -1.356 0.236 0.000 0.000 0.236
F2 C3 #3 C1 #1 H1 11 22 22 5 0 140.172 0.176 0.000 0.000 0.236
F2 C3 #3 C1 #1 C1B 11 22 22 22 0 -110.989 0.223 0.000 0.000 0.236
F2 C3 #3 C1B #8 C2H 11 22 22 1 0 -1.342 0.236 0.000 0.000 0.236
F2 C3 #3 C1B #8 H1B 11 22 22 5 0 -140.171 0.176 0.000 0.000 0.236
H1 C1 #1 C2 #2 H2 5 22 1 5 0 27.039 0.136 0.000 0.000 0.236
H1 C1 #1 C2 #2 C1J 5 22 1 22 0 149.424 0.122 0.000 0.000 0.236
H1 C1 #1 C2 #2 H2J 5 22 1 5 0 -87.969 0.105 0.000 0.000 0.236
H1 C1 #1 C3 #3 C1B 5 22 22 22 0 -108.839 0.216 0.000 0.000 0.236
H1 C1 #1 C1B #8 C2H 5 22 22 1 0 -147.608 0.133 0.000 0.000 0.236
H1 C1 #1 C1B #8 H1B 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236
H2 C2 #2 C1 #1 C1B 5 1 22 22 0 -122.385 0.235 0.000 0.000 0.236
H2 C2 #2 C1J #9 C1H 5 1 22 22 0 122.607 0.235 0.000 0.000 0.236
H2 C2 #2 C1J #9 C3H 5 1 22 22 0 52.417 0.009 0.000 0.000 0.236
H2 C2 #2 C1J #9 H1J 5 1 22 5 0 -87.969 0.105 0.000 0.000 0.236
C1B C1 #1 C2 #2 C1J 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236
C1B C1 #1 C2 #2 H2J 22 22 1 5 0 122.607 0.235 0.000 0.000 0.236
C1B C2H #11 C1H #13 C1J 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236
C1B C2H #11 C1H #13 C3H 22 1 22 22 0 70.190 0.016 0.000 0.000 0.236
C1B C2H #11 C1H #13 H1H 22 1 22 5 0 -149.424 0.122 0.000 0.000 0.236
C1J C1H #13 C2H #11 H2H 22 22 1 5 0 122.386 0.235 0.000 0.000 0.236
C1J C1H #13 C2H #11 H2B 22 22 1 5 0 -122.608 0.235 0.000 0.000 0.236
C1J C1H #13 C3H #14 F1H 22 22 22 11 0 -110.196 0.221 0.000 0.000 0.236
C1J C1H #13 C3H #14 F2H 22 22 22 11 0 110.989 0.223 0.000 0.000 0.236
C1J C3H #14 C1H #13 C2H 22 22 22 1 0 -112.332 0.227 0.000 0.000 0.236
C1J C3H #14 C1H #13 H1H 22 22 22 5 0 108.840 0.216 0.000 0.000 0.236
H2J C2 #2 C1J #9 C1H 5 1 22 22 0 -122.385 0.235 0.000 0.000 0.236
H2J C2 #2 C1J #9 C3H 5 1 22 22 0 167.426 0.025 0.000 0.000 0.236
H2J C2 #2 C1J #9 H1J 5 1 22 5 0 27.039 0.136 0.000 0.000 0.236
C2H C1H #13 C1J #9 C3H 1 22 22 22 0 107.271 0.211 0.000 0.000 0.236
C2H C1H #13 C1J #9 H1J 1 22 22 5 0 -147.608 0.133 0.000 0.000 0.236
C2H C1H #13 C3H #14 F1H 1 22 22 11 0 137.472 0.190 0.000 0.000 0.236
C2H C1H #13 C3H #14 F2H 1 22 22 11 0 -1.342 0.236 0.000 0.000 0.236
H1B C1B #8 C2H #11 C1H 5 22 1 22 0 -149.424 0.122 0.000 0.000 0.236
H1B C1B #8 C2H #11 H2H 5 22 1 5 0 87.968 0.105 0.000 0.000 0.236
H1B C1B #8 C2H #11 H2B 5 22 1 5 0 -27.039 0.136 0.000 0.000 0.236
C1H C1J #9 C3H #14 F1H 22 22 22 11 0 110.196 0.221 0.000 0.000 0.236
C1H C1J #9 C3H #14 F2H 22 22 22 11 0 -110.989 0.223 0.000 0.000 0.236
C1H C3H #14 C1J #9 H1J 22 22 22 5 0 -108.839 0.216 0.000 0.000 0.236
C3H C1J #9 C1H #13 H1H 22 22 22 5 0 -105.120 0.202 0.000 0.000 0.236
C3H C1H #13 C1J #9 H1J 22 22 22 5 0 105.120 0.202 0.000 0.000 0.236
C3H C1H #13 C2H #11 H2H 22 22 1 5 0 -167.424 0.025 0.000 0.000 0.236
C3H C1H #13 C2H #11 H2B 22 22 1 5 0 -52.418 0.009 0.000 0.000 0.236
H1J C1J #9 C1H #13 H1H 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236
H1J C1J #9 C3H #14 F1H 5 22 22 11 0 1.357 0.236 0.000 0.000 0.236
H1J C1J #9 C3H #14 F2H 5 22 22 11 0 140.172 0.176 0.000 0.000 0.236
H2H C2H #11 C1H #13 H1H 5 1 22 5 0 -27.039 0.136 0.000 0.000 0.236
H2B C2H #11 C1H #13 H1H 5 1 22 5 0 87.968 0.105 0.000 0.000 0.236
H1H C1H #13 C3H #14 F1H 5 22 22 11 0 -1.356 0.236 0.000 0.000 0.236
H1H C1H #13 C3H #14 F2H 5 22 22 11 0 -140.171 0.176 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 14.5013
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.296 5.678 19.717 -14.040 -28.974 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
F1 #4 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F2 #5 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
H1 #6 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
H2 #7 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2 #7 H1 #6 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
C1B #8 H2 #7 3.353 -0.017 0.075 -0.093 0.000 3.633 0.027
C1J #9 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C1J #9 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
C1J #9 H1 #6 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
C1J #9 C1B #8 2.946 1.264 2.220 -0.955 3.161 3.984 0.068
H2J #10 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H2J #10 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
H2J #10 H1 #6 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H2J #10 C1B #8 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
C2H #11 C2 #2 3.118 0.479 1.096 -0.617 2.838 3.938 0.068
C2H #11 F1 #4 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
C2H #11 F2 #5 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
C2H #11 H1 #6 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
C2H #11 H2 #7 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
C2H #11 H2J #10 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H1B #12 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H1B #12 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
H1B #12 H1 #6 2.547 0.025 0.142 -0.117 0.959 2.970 0.022
C1H #13 C1 #1 2.946 1.264 2.220 -0.955 3.161 3.984 0.068
C1H #13 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C1H #13 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
C1H #13 H2 #7 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
C1H #13 H2J #10 3.353 -0.017 0.075 -0.093 0.000 3.633 0.027
C1H #13 H1B #12 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
C3H #14 C1 #1 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C3H #14 C3 #3 4.089 -0.066 0.048 -0.114 17.228 3.984 0.068
C3H #14 H2 #7 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
C3H #14 C1B #8 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C3H #14 H2J #10 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H1J #15 C1 #1 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
H1J #15 H2 #7 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H1J #15 H2J #10 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H1J #15 C2H #11 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H2H #16 C1 #1 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
H2H #16 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H2H #16 C3 #3 2.779 0.328 0.639 -0.312 0.000 3.633 0.027
H2H #16 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
H2H #16 C1J #9 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
H2H #16 H1B #12 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H2H #16 C3H #14 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2B #17 C1 #1 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
H2B #17 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H2B #17 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2B #17 C1J #9 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
H2B #17 H1B #12 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H2B #17 C3H #14 2.779 0.328 0.639 -0.312 0.000 3.633 0.027
H1H #18 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H1H #18 C1B #8 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
H1H #18 H1J #15 2.547 0.025 0.142 -0.117 0.959 2.970 0.022
H1H #18 H2H #16 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H1H #18 H2B #17 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
F1H #19 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F1H #19 C2H #11 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F1H #19 H1J #15 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
F1H #19 H1H #18 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
F2H #20 C1 #1 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
F2H #20 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
F2H #20 H2 #7 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
F2H #20 C1B #8 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
F2H #20 C2H #11 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
F2H #20 H2B #17 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DACSAB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 O11 #2 32 O1 #3 6 P2 #4 25
N3 #5 8 C4 #6 1 C5 #7 1 C6 #8 1
C7 #9 1 C8 #10 1 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37
H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5
H51 #21 5 H52 #22 5 H7 #23 5 H81 #24 5
H82 #25 5 H83 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 5 H14 #31 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F O11 #2 OP O1 #3 OPO P2 #4 PO2
N3 #5 NR C4 #6 CR C5 #7 CR C6 #8 CR
C7 #9 CR C8 #10 CR C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB
H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC
H51 #21 HC H52 #22 HC H7 #23 HC H81 #24 HC
H82 #25 HC H83 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HC H14 #31 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.329 O11 #2 -0.700 O1 #3 -0.551 P2 #4 1.568
N3 #5 -0.808 C4 #6 0.270 C5 #7 0.000 C6 #8 0.280
C7 #9 0.413 C8 #10 0.000 C9 #11 -0.143 C10 #12 -0.150
C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000 H10 #27 0.150 H11 #28 0.150
H12 #29 0.150 H13 #30 0.150 H14 #31 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 O11 #2 0.000 O1 #3 0.000 P2 #4 0.000
N3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -81.87365
Bond Stretching 2.92745
Angle Bending 7.30171
Out-of-Plane Bending 0.00128
Stretch-Bend -0.14766
Bond Torsion
Rotatable Bonds -3.66759
Ring Bonds -6.32025
Total Torsion -9.98784
Nonbonded
vdW Repulsion 60.35389
vdW Attraction -35.26030
Net vdW 25.09359
Electrostatic -107.06218
RMS gradient = 5.10E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 P2 #4 11 25 0 1.571 1.583 -0.012 0.067 6.019
O11 #2 P2 #4 32 25 0 1.497 1.510 -0.013 0.099 8.296
O1 #3 P2 #4 6 25 0 1.615 1.630 -0.015 0.088 5.243
O1 #3 C6 #8 6 1 0 1.416 1.418 -0.002 0.001 5.047
P2 #4 N3 #5 25 8 0 1.641 1.660 -0.019 0.125 4.629
N3 #5 C4 #6 8 1 0 1.459 1.451 0.008 0.020 5.084
N3 #5 C7 #9 8 1 0 1.470 1.451 0.019 0.123 5.084
C4 #6 C5 #7 1 1 0 1.533 1.508 0.025 0.184 4.258
C4 #6 H41 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #6 H42 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 C6 #8 1 1 0 1.523 1.508 0.015 0.071 4.258
C5 #7 H51 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #7 H52 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #8 H31 #17 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #8 H32 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #9 C8 #10 1 1 0 1.538 1.508 0.030 0.260 4.258
C7 #9 C9 #11 1 37 0 1.523 1.486 0.037 0.451 4.957
C7 #9 H7 #23 1 5 0 1.099 1.093 0.006 0.014 4.766
C8 #10 H81 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #10 H82 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H83 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #11 C10 #12 37 37 0 1.404 1.374 0.030 0.343 5.573
C9 #11 C14 #16 37 37 0 1.406 1.374 0.032 0.387 5.573
C10 #12 C11 #13 37 37 0 1.397 1.374 0.023 0.206 5.573
C10 #12 H10 #27 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #13 C12 #14 37 37 0 1.392 1.374 0.018 0.130 5.573
C11 #13 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #14 C13 #15 37 37 0 1.392 1.374 0.018 0.123 5.573
C12 #14 H12 #29 37 5 0 1.087 1.084 0.003 0.003 5.306
C13 #15 C14 #16 37 37 0 1.396 1.374 0.022 0.189 5.573
C13 #15 H13 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.011 5.306
TOTAL BOND STRAIN ENERGY = 2.9274
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
P2 O1 #3 C6 25 6 1 0 115.705 115.581 0.124 0.000 1.095
F1 P2 #4 O11 11 25 32 0 110.188 106.045 4.143 0.558 1.528
F1 P2 #4 O1 11 25 6 0 101.750 99.260 2.490 0.224 1.680
F1 P2 #4 N3 11 25 8 0 105.836 101.655 4.181 0.525 1.411
O11 P2 #4 O1 32 25 6 0 113.448 109.688 3.761 0.453 1.501
O11 P2 #4 N3 32 25 8 0 118.786 114.325 4.461 0.514 1.217
O1 P2 #4 N3 6 25 8 0 105.236 104.161 1.075 0.036 1.419
P2 N3 #5 C4 25 8 1 0 115.217 117.482 -2.265 0.099 0.865
P2 N3 #5 C7 25 8 1 0 116.591 117.482 -0.891 0.015 0.865
C4 N3 #5 C7 1 8 1 0 115.481 107.018 8.463 1.610 1.090
N3 C4 #6 C5 8 1 1 0 110.265 108.290 1.975 0.066 0.777
N3 C4 #6 H41 8 1 5 0 110.705 110.297 0.408 0.002 0.653
N3 C4 #6 H42 8 1 5 0 111.869 110.297 1.572 0.035 0.653
C5 C4 #6 H41 1 1 5 0 108.963 110.549 -1.586 0.035 0.636
C5 C4 #6 H42 1 1 5 0 107.230 110.549 -3.319 0.157 0.636
H41 C4 #6 H42 5 1 5 0 107.684 108.836 -1.152 0.015 0.516
C4 C5 #7 C6 1 1 1 0 111.961 109.608 2.353 0.102 0.851
C4 C5 #7 H51 1 1 5 0 109.487 110.549 -1.062 0.016 0.636
C4 C5 #7 H52 1 1 5 0 108.874 110.549 -1.675 0.040 0.636
C6 C5 #7 H51 1 1 5 0 109.582 110.549 -0.967 0.013 0.636
C6 C5 #7 H52 1 1 5 0 109.315 110.549 -1.234 0.021 0.636
H51 C5 #7 H52 5 1 5 0 107.515 108.836 -1.321 0.020 0.516
O1 C6 #8 C5 6 1 1 0 110.597 108.133 2.464 0.130 0.992
O1 C6 #8 H31 6 1 5 0 109.297 108.577 0.720 0.009 0.781
O1 C6 #8 H32 6 1 5 0 107.949 108.577 -0.628 0.007 0.781
C5 C6 #8 H31 1 1 5 0 111.256 110.549 0.707 0.007 0.636
C5 C6 #8 H32 1 1 5 0 109.926 110.549 -0.623 0.005 0.636
H31 C6 #8 H32 5 1 5 0 107.713 108.836 -1.123 0.014 0.516
N3 C7 #9 C8 8 1 1 0 112.021 108.290 3.731 0.231 0.777
N3 C7 #9 C9 8 1 37 0 114.158 110.992 3.166 0.234 1.090
N3 C7 #9 H7 8 1 5 0 106.684 110.297 -3.613 0.192 0.653
C8 C7 #9 C9 1 1 37 0 113.675 108.617 5.058 0.409 0.756
C8 C7 #9 H7 1 1 5 0 102.939 110.549 -7.610 0.850 0.636
C9 C7 #9 H7 37 1 5 0 106.276 109.491 -3.215 0.145 0.627
C7 C8 #10 H81 1 1 5 0 113.491 110.549 2.942 0.118 0.636
C7 C8 #10 H82 1 1 5 0 110.529 110.549 -0.020 0.000 0.636
C7 C8 #10 H83 1 1 5 0 110.374 110.549 -0.175 0.000 0.636
H81 C8 #10 H82 5 1 5 0 107.620 108.836 -1.216 0.017 0.516
H81 C8 #10 H83 5 1 5 0 107.149 108.836 -1.687 0.033 0.516
H82 C8 #10 H83 5 1 5 0 107.428 108.836 -1.408 0.023 0.516
C7 C9 #11 C10 1 37 37 0 122.562 120.419 2.143 0.080 0.803
C7 C9 #11 C14 1 37 37 0 119.292 120.419 -1.127 0.023 0.803
C10 C9 #11 C14 37 37 37 0 118.142 119.977 -1.835 0.050 0.669
C9 C10 #12 C11 37 37 37 0 120.839 119.977 0.862 0.011 0.669
C9 C10 #12 H10 37 37 5 0 120.887 120.571 0.316 0.001 0.563
C11 C10 #12 H10 37 37 5 0 118.274 120.571 -2.297 0.066 0.563
C10 C11 #13 C12 37 37 37 0 120.166 119.977 0.189 0.001 0.669
C10 C11 #13 H11 37 37 5 0 119.964 120.571 -0.607 0.005 0.563
C12 C11 #13 H11 37 37 5 0 119.870 120.571 -0.701 0.006 0.563
C11 C12 #14 C13 37 37 37 0 119.835 119.977 -0.142 0.000 0.669
C11 C12 #14 H12 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C13 C12 #14 H12 37 37 5 0 120.031 120.571 -0.540 0.004 0.563
C12 C13 #15 C14 37 37 37 0 120.059 119.977 0.082 0.000 0.669
C12 C13 #15 H13 37 37 5 0 120.075 120.571 -0.496 0.003 0.563
C14 C13 #15 H13 37 37 5 0 119.866 120.571 -0.705 0.006 0.563
C9 C14 #16 C13 37 37 37 0 120.959 119.977 0.982 0.014 0.669
C9 C14 #16 H14 37 37 5 0 120.440 120.571 -0.131 0.000 0.563
C13 C14 #16 H14 37 37 5 0 118.601 120.571 -1.970 0.049 0.563
TOTAL ANGLE STRAIN ENERGY = 7.3017
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
P2 O1 #3 C6 25 6 1 0 115.705 0.124 -0.015 -0.002 0.500
C6 O1 #3 P2 1 6 25 0 115.705 0.124 -0.002 0.000 0.300
F1 P2 #4 O11 11 25 32 0 110.188 4.143 -0.012 -0.038 0.300
O11 P2 #4 F1 32 25 11 0 110.188 4.143 -0.013 -0.040 0.300
F1 P2 #4 O1 11 25 6 0 101.750 2.490 -0.012 -0.023 0.300
O1 P2 #4 F1 6 25 11 0 101.750 2.490 -0.015 -0.028 0.300
F1 P2 #4 N3 11 25 8 0 105.836 4.181 -0.012 -0.039 0.300
N3 P2 #4 F1 8 25 11 0 105.836 4.181 -0.019 -0.060 0.300
O11 P2 #4 O1 32 25 6 0 113.448 3.761 -0.013 -0.036 0.300
O1 P2 #4 O11 6 25 32 0 113.448 3.761 -0.015 -0.043 0.300
O11 P2 #4 N3 32 25 8 0 118.786 4.461 -0.013 -0.043 0.300
N3 P2 #4 O11 8 25 32 0 118.786 4.461 -0.019 -0.064 0.300
O1 P2 #4 N3 6 25 8 0 105.236 1.075 -0.015 -0.012 0.300
N3 P2 #4 O1 8 25 6 0 105.236 1.075 -0.019 -0.015 0.300
P2 N3 #5 C4 25 8 1 0 115.217 -2.265 -0.019 0.054 0.500
C4 N3 #5 P2 1 8 25 0 115.217 -2.265 0.008 -0.013 0.300
P2 N3 #5 C7 25 8 1 0 116.591 -0.891 -0.019 0.021 0.500
C7 N3 #5 P2 1 8 25 0 116.591 -0.891 0.019 -0.013 0.300
C4 N3 #5 C7 1 8 1 0 115.481 8.463 0.008 0.050 0.312
C7 N3 #5 C4 1 8 1 0 115.481 8.463 0.019 0.124 0.312
N3 C4 #6 C5 8 1 1 0 110.265 1.975 0.008 0.011 0.282
C5 C4 #6 N3 1 1 8 0 110.265 1.975 0.025 0.017 0.136
N3 C4 #6 H41 8 1 5 0 110.705 0.408 0.008 0.003 0.358
H41 C4 #6 N3 5 1 8 0 110.705 0.408 0.003 0.000 0.027
N3 C4 #6 H42 8 1 5 0 111.869 1.572 0.008 0.011 0.358
H42 C4 #6 N3 5 1 8 0 111.869 1.572 0.001 0.000 0.027
C5 C4 #6 H41 1 1 5 0 108.963 -1.586 0.025 -0.023 0.227
H41 C4 #6 C5 5 1 1 0 108.963 -1.586 0.003 -0.001 0.070
C5 C4 #6 H42 1 1 5 0 107.230 -3.319 0.025 -0.048 0.227
H42 C4 #6 C5 5 1 1 0 107.230 -3.319 0.001 -0.001 0.070
H41 C4 #6 H42 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H42 C4 #6 H41 5 1 5 0 107.684 -1.152 0.001 0.000 0.115
C4 C5 #7 C6 1 1 1 0 111.961 2.353 0.025 0.031 0.206
C6 C5 #7 C4 1 1 1 0 111.961 2.353 0.015 0.019 0.206
C4 C5 #7 H51 1 1 5 0 109.487 -1.062 0.025 -0.015 0.227
H51 C5 #7 C4 5 1 1 0 109.487 -1.062 0.003 0.000 0.070
C4 C5 #7 H52 1 1 5 0 108.874 -1.675 0.025 -0.024 0.227
H52 C5 #7 C4 5 1 1 0 108.874 -1.675 0.004 -0.001 0.070
C6 C5 #7 H51 1 1 5 0 109.582 -0.967 0.015 -0.008 0.227
H51 C5 #7 C6 5 1 1 0 109.582 -0.967 0.003 0.000 0.070
C6 C5 #7 H52 1 1 5 0 109.315 -1.234 0.015 -0.011 0.227
H52 C5 #7 C6 5 1 1 0 109.315 -1.234 0.004 -0.001 0.070
H51 C5 #7 H52 5 1 5 0 107.515 -1.321 0.003 -0.001 0.115
H52 C5 #7 H51 5 1 5 0 107.515 -1.321 0.004 -0.002 0.115
O1 C6 #8 C5 6 1 1 0 110.597 2.464 -0.002 -0.005 0.417
C5 C6 #8 O1 1 1 6 0 110.597 2.464 0.015 0.016 0.173
O1 C6 #8 H31 6 1 5 0 109.297 0.720 -0.002 -0.001 0.436
H31 C6 #8 O1 5 1 6 0 109.297 0.720 0.002 0.000 0.013
O1 C6 #8 H32 6 1 5 0 107.949 -0.628 -0.002 0.001 0.436
H32 C6 #8 O1 5 1 6 0 107.949 -0.628 0.001 0.000 0.013
C5 C6 #8 H31 1 1 5 0 111.256 0.707 0.015 0.006 0.227
H31 C6 #8 C5 5 1 1 0 111.256 0.707 0.002 0.000 0.070
C5 C6 #8 H32 1 1 5 0 109.926 -0.623 0.015 -0.005 0.227
H32 C6 #8 C5 5 1 1 0 109.926 -0.623 0.001 0.000 0.070
H31 C6 #8 H32 5 1 5 0 107.713 -1.123 0.002 -0.001 0.115
H32 C6 #8 H31 5 1 5 0 107.713 -1.123 0.001 0.000 0.115
N3 C7 #9 C8 8 1 1 0 112.021 3.731 0.019 0.049 0.282
C8 C7 #9 N3 1 1 8 0 112.021 3.731 0.030 0.038 0.136
N3 C7 #9 C9 8 1 37 0 114.158 3.166 0.019 0.045 0.300
C9 C7 #9 N3 37 1 8 0 114.158 3.166 0.037 0.088 0.300
N3 C7 #9 H7 8 1 5 0 106.684 -3.613 0.019 -0.061 0.358
H7 C7 #9 N3 5 1 8 0 106.684 -3.613 0.006 -0.002 0.027
C8 C7 #9 C9 1 1 37 0 113.675 5.058 0.030 0.058 0.152
C9 C7 #9 C8 37 1 1 0 113.675 5.058 0.037 0.122 0.260
C8 C7 #9 H7 1 1 5 0 102.939 -7.610 0.030 -0.130 0.227
H7 C7 #9 C8 5 1 1 0 102.939 -7.610 0.006 -0.008 0.070
C9 C7 #9 H7 37 1 5 0 106.276 -3.215 0.037 -0.086 0.287
H7 C7 #9 C9 5 1 37 0 106.276 -3.215 0.006 -0.004 0.074
C7 C8 #10 H81 1 1 5 0 113.491 2.942 0.030 0.050 0.227
H81 C8 #10 C7 5 1 1 0 113.491 2.942 0.001 0.000 0.070
C7 C8 #10 H82 1 1 5 0 110.529 -0.020 0.030 0.000 0.227
H82 C8 #10 C7 5 1 1 0 110.529 -0.020 0.003 0.000 0.070
C7 C8 #10 H83 1 1 5 0 110.374 -0.175 0.030 -0.003 0.227
H83 C8 #10 C7 5 1 1 0 110.374 -0.175 0.003 0.000 0.070
H81 C8 #10 H82 5 1 5 0 107.620 -1.216 0.001 0.000 0.115
H82 C8 #10 H81 5 1 5 0 107.620 -1.216 0.003 -0.001 0.115
H81 C8 #10 H83 5 1 5 0 107.149 -1.687 0.001 0.000 0.115
H83 C8 #10 H81 5 1 5 0 107.149 -1.687 0.003 -0.002 0.115
H82 C8 #10 H83 5 1 5 0 107.428 -1.408 0.003 -0.001 0.115
H83 C8 #10 H82 5 1 5 0 107.428 -1.408 0.003 -0.001 0.115
C7 C9 #11 C10 1 37 37 0 122.562 2.143 0.037 0.096 0.485
C10 C9 #11 C7 37 37 1 0 122.562 2.143 0.030 0.050 0.311
C7 C9 #11 C14 1 37 37 0 119.292 -1.127 0.037 -0.051 0.485
C14 C9 #11 C7 37 37 1 0 119.292 -1.127 0.032 -0.028 0.311
C10 C9 #11 C14 37 37 37 0 118.142 -1.835 0.030 0.057 -0.411
C14 C9 #11 C10 37 37 37 0 118.142 -1.835 0.032 0.061 -0.411
C9 C10 #12 C11 37 37 37 0 120.839 0.862 0.030 -0.027 -0.411
C11 C10 #12 C9 37 37 37 0 120.839 0.862 0.023 -0.021 -0.411
C9 C10 #12 H10 37 37 5 0 120.887 0.316 0.030 0.006 0.250
H10 C10 #12 C9 5 37 37 0 120.887 0.316 0.003 0.001 0.279
C11 C10 #12 H10 37 37 5 0 118.274 -2.297 0.023 -0.033 0.250
H10 C10 #12 C11 5 37 37 0 118.274 -2.297 0.003 -0.004 0.279
C10 C11 #13 C12 37 37 37 0 120.166 0.189 0.023 -0.005 -0.411
C12 C11 #13 C10 37 37 37 0 120.166 0.189 0.018 -0.004 -0.411
C10 C11 #13 H11 37 37 5 0 119.964 -0.607 0.023 -0.009 0.250
H11 C11 #13 C10 5 37 37 0 119.964 -0.607 0.003 -0.001 0.279
C12 C11 #13 H11 37 37 5 0 119.870 -0.701 0.018 -0.008 0.250
H11 C11 #13 C12 5 37 37 0 119.870 -0.701 0.003 -0.002 0.279
C11 C12 #14 C13 37 37 37 0 119.835 -0.142 0.018 0.003 -0.411
C13 C12 #14 C11 37 37 37 0 119.835 -0.142 0.018 0.003 -0.411
C11 C12 #14 H12 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250
H12 C12 #14 C11 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C13 C12 #14 H12 37 37 5 0 120.031 -0.540 0.018 -0.006 0.250
H12 C12 #14 C13 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279
C12 C13 #15 C14 37 37 37 0 120.059 0.082 0.018 -0.002 -0.411
C14 C13 #15 C12 37 37 37 0 120.059 0.082 0.022 -0.002 -0.411
C12 C13 #15 H13 37 37 5 0 120.075 -0.496 0.018 -0.006 0.250
H13 C13 #15 C12 5 37 37 0 120.075 -0.496 0.003 -0.001 0.279
C14 C13 #15 H13 37 37 5 0 119.866 -0.705 0.022 -0.010 0.250
H13 C13 #15 C14 5 37 37 0 119.866 -0.705 0.003 -0.002 0.279
C9 C14 #16 C13 37 37 37 0 120.959 0.982 0.032 -0.033 -0.411
C13 C14 #16 C9 37 37 37 0 120.959 0.982 0.022 -0.023 -0.411
C9 C14 #16 H14 37 37 5 0 120.440 -0.131 0.032 -0.003 0.250
H14 C14 #16 C9 5 37 37 0 120.440 -0.131 0.005 -0.001 0.279
C13 C14 #16 H14 37 37 5 0 118.601 -1.970 0.022 -0.027 0.250
H14 C14 #16 C13 5 37 37 0 118.601 -1.970 0.005 -0.008 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1477
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P2 N3 C4 C7 #9 25 8 1 1 -34.975 0.000 0.000
P2 N3 C7 C4 #6 25 8 1 1 35.446 0.000 0.000
C4 N3 C7 P2 #4 1 8 1 25 -35.063 0.000 0.000
C7 C9 C10 C14 #16 1 37 37 37 -0.695 0.000 0.040
C7 C9 C14 C10 #12 1 37 37 37 0.672 0.000 0.040
C10 C9 C14 C7 #9 37 37 37 1 -0.664 0.000 0.040
C9 C10 C11 H10 #27 37 37 37 5 0.242 0.000 0.015
C9 C10 H10 C11 #13 37 37 5 37 -0.242 0.000 0.015
C11 C10 H10 C9 #11 37 37 5 37 0.236 0.000 0.015
C10 C11 C12 H11 #28 37 37 37 5 0.000 0.000 0.015
C10 C11 H11 C12 #14 37 37 5 37 0.000 0.000 0.015
C12 C11 H11 C10 #12 37 37 5 37 0.000 0.000 0.015
C11 C12 C13 H12 #29 37 37 37 5 0.059 0.000 0.015
C11 C12 H12 C13 #15 37 37 5 37 -0.060 0.000 0.015
C13 C12 H12 C11 #13 37 37 5 37 0.060 0.000 0.015
C12 C13 C14 H13 #30 37 37 37 5 0.082 0.000 0.015
C12 C13 H13 C14 #16 37 37 5 37 -0.082 0.000 0.015
C14 C13 H13 C12 #14 37 37 5 37 0.082 0.000 0.015
C9 C14 C13 H14 #31 37 37 37 5 -0.077 0.000 0.015
C9 C14 H14 C13 #15 37 37 5 37 0.076 0.000 0.015
C13 C14 H14 C9 #11 37 37 5 37 -0.075 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 P2 #4 O1 #3 C6 11 25 6 1 0 60.261 0.000 0.000 0.000 0.650
F1 P2 #4 N3 #5 C4 11 25 8 1 0 -59.468 0.000 0.000 0.000 0.316
F1 P2 #4 N3 #5 C7 11 25 8 1 0 80.664 0.084 0.000 0.000 0.316
O11 P2 #4 O1 #3 C6 32 25 6 1 0 178.584 0.002 1.205 0.914 0.612
O11 P2 #4 N3 #5 C4 32 25 8 1 0 176.120 0.003 0.000 0.000 0.316
O11 P2 #4 N3 #5 C7 32 25 8 1 0 -43.748 0.054 0.000 0.000 0.316
O1 P2 #4 N3 #5 C4 6 25 8 1 0 47.788 0.031 0.000 0.000 0.316
O1 P2 #4 N3 #5 C7 6 25 8 1 0 -172.080 0.013 0.000 0.000 0.316
O1 C6 #8 C5 #7 C4 6 1 1 1 0 -59.954 0.800 -0.688 1.757 0.477
O1 C6 #8 C5 #7 H51 6 1 1 5 0 178.364 0.001 -0.654 1.072 0.279
O1 C6 #8 C5 #7 H52 6 1 1 5 0 60.773 0.330 -0.654 1.072 0.279
P2 O1 #3 C6 #8 C5 25 6 1 1 0 57.894 0.001 0.000 0.000 0.200
P2 O1 #3 C6 #8 H31 25 6 1 5 0 -64.921 0.001 0.000 0.000 0.061
P2 O1 #3 C6 #8 H32 25 6 1 5 0 178.190 0.000 0.000 0.000 0.061
P2 N3 #5 C4 #6 C5 25 8 1 1 0 -53.831 -0.183 0.000 -0.300 0.500
P2 N3 #5 C4 #6 H41 25 8 1 5 0 66.824 -0.238 0.000 -0.300 0.500
P2 N3 #5 C4 #6 H42 25 8 1 5 0 -173.068 0.012 0.000 -0.300 0.500
P2 N3 #5 C7 #9 C8 25 8 1 1 0 152.524 0.153 0.000 -0.300 0.500
P2 N3 #5 C7 #9 C9 25 8 1 37 0 -76.471 -0.196 0.000 -0.300 0.500
P2 N3 #5 C7 #9 H7 25 8 1 5 0 40.601 -0.009 0.000 -0.300 0.500
N3 P2 #4 O1 #3 C6 8 25 6 1 0 -49.953 0.044 0.000 0.000 0.650
N3 C4 #6 C5 #7 C6 8 1 1 1 0 57.863 -1.150 -1.420 -0.092 1.101
N3 C4 #6 C5 #7 H51 8 1 1 5 0 179.600 0.000 -0.744 -1.235 0.337
N3 C4 #6 C5 #7 H52 8 1 1 5 0 -63.118 -1.520 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H81 8 1 1 5 0 67.083 -1.553 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H82 8 1 1 5 0 -53.927 -1.389 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H83 8 1 1 5 0 -172.627 -0.011 -0.744 -1.235 0.337
N3 C7 #9 C9 #11 C10 8 1 37 37 0 -88.598 0.093 0.000 0.000 0.200
N3 C7 #9 C9 #11 C14 8 1 37 37 0 90.606 0.103 0.000 0.000 0.200
C4 N3 #5 C7 #9 C8 1 8 1 1 0 -67.449 0.377 -0.439 0.786 0.272
C4 N3 #5 C7 #9 C9 1 8 1 37 0 63.556 -0.236 0.000 -0.300 0.500
C4 N3 #5 C7 #9 H7 1 8 1 5 0 -179.372 0.000 0.393 -0.385 0.562
C4 C5 #7 C6 #8 H31 1 1 1 5 0 61.715 -0.017 0.639 -0.630 0.264
C4 C5 #7 C6 #8 H32 1 1 1 5 0 -179.059 0.000 0.639 -0.630 0.264
C5 C4 #6 N3 #5 C7 1 1 8 1 0 165.588 0.079 -0.439 0.786 0.272
C6 C5 #7 C4 #6 H41 1 1 1 5 0 -63.830 -0.044 0.639 -0.630 0.264
C6 C5 #7 C4 #6 H42 1 1 1 5 0 179.883 0.000 0.639 -0.630 0.264
C7 N3 #5 C4 #6 H41 1 8 1 5 0 -73.757 -0.034 0.393 -0.385 0.562
C7 N3 #5 C4 #6 H42 1 8 1 5 0 46.351 0.199 0.393 -0.385 0.562
C7 C9 #11 C10 #12 C11 1 37 37 37 0 179.417 0.001 0.000 7.000 0.000
C7 C9 #11 C10 #12 H10 1 37 37 5 0 -0.301 0.000 0.000 7.000 0.000
C7 C9 #11 C14 #16 C13 1 37 37 37 0 -179.382 0.001 0.000 7.000 0.000
C7 C9 #11 C14 #16 H14 1 37 37 5 0 0.529 0.001 0.000 7.000 0.000
C8 C7 #9 C9 #11 C10 1 1 37 37 0 41.594 0.198 0.000 0.449 0.000
C8 C7 #9 C9 #11 C14 1 1 37 37 0 -139.202 0.192 0.000 0.449 0.000
C9 C7 #9 C8 #10 H81 37 1 1 5 0 -64.168 0.005 0.000 0.000 0.389
C9 C7 #9 C8 #10 H82 37 1 1 5 0 174.822 0.007 0.000 0.000 0.389
C9 C7 #9 C8 #10 H83 37 1 1 5 0 56.122 0.004 0.000 0.000 0.389
C9 C10 #12 C11 #13 C12 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 H11 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000
C9 C14 #16 C13 #15 C12 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000
C9 C14 #16 C13 #15 H13 37 37 37 5 0 179.912 0.000 0.000 7.000 0.000
C10 C9 #11 C7 #9 H7 37 37 1 5 0 154.096 0.074 0.000 -0.420 0.391
C10 C9 #11 C14 #16 C13 37 37 37 37 0 -0.144 0.000 0.000 7.000 0.000
C10 C9 #11 C14 #16 H14 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 C13 37 37 37 37 0 -0.012 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 H12 37 37 37 5 0 -179.943 0.000 0.000 7.000 0.000
C11 C10 #12 C9 #11 C14 37 37 37 37 0 0.205 0.000 0.000 7.000 0.000
C11 C12 #14 C13 #15 C14 37 37 37 37 0 0.073 0.000 0.000 7.000 0.000
C11 C12 #14 C13 #15 H13 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C12 C11 #13 C10 #12 H10 37 37 37 5 0 179.595 0.000 0.000 7.000 0.000
C12 C13 #15 C14 #16 H14 37 37 37 5 0 -179.906 0.000 0.000 7.000 0.000
C13 C12 #14 C11 #13 H11 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000
C14 C9 #11 C7 #9 H7 37 37 1 5 0 -26.701 0.144 0.000 -0.420 0.391
C14 C9 #11 C10 #12 H10 37 37 37 5 0 -179.512 0.001 0.000 7.000 0.000
C14 C13 #15 C12 #14 H12 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000
H31 C6 #8 C5 #7 H51 5 1 1 5 0 -59.968 -0.826 0.284 -1.386 0.314
H31 C6 #8 C5 #7 H52 5 1 1 5 0 -177.559 -0.001 0.284 -1.386 0.314
H32 C6 #8 C5 #7 H51 5 1 1 5 0 59.258 -0.809 0.284 -1.386 0.314
H32 C6 #8 C5 #7 H52 5 1 1 5 0 -58.333 -0.787 0.284 -1.386 0.314
H41 C4 #6 C5 #7 H51 5 1 1 5 0 57.907 -0.776 0.284 -1.386 0.314
H41 C4 #6 C5 #7 H52 5 1 1 5 0 175.188 -0.004 0.284 -1.386 0.314
H42 C4 #6 C5 #7 H51 5 1 1 5 0 -58.380 -0.788 0.284 -1.386 0.314
H42 C4 #6 C5 #7 H52 5 1 1 5 0 58.902 -0.801 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H81 5 1 1 5 0 -178.670 0.000 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H82 5 1 1 5 0 60.320 -0.834 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H83 5 1 1 5 0 -58.380 -0.788 0.284 -1.386 0.314
H10 C10 #12 C11 #13 H11 5 37 37 5 0 -0.346 0.000 0.000 7.000 0.000
H11 C11 #13 C12 #14 H12 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H12 C12 #14 C13 #15 H13 5 37 37 5 0 0.099 0.000 0.000 7.000 0.000
H13 C13 #15 C14 #16 H14 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -9.9878
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-85.636 25.094 60.354 -35.260 -107.062 -3.668
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 F1 #1 3.040 0.100 0.413 -0.313 -7.160 3.604 0.052
C4 #6 O11 #2 3.977 -0.064 0.038 -0.101 -11.688 3.795 0.069
C4 #6 O1 #3 2.937 0.622 1.309 -0.687 -12.409 3.771 0.068
C5 #7 F1 #1 3.553 -0.051 0.062 -0.113 0.000 3.604 0.052
C5 #7 O11 #2 4.377 -0.043 0.011 -0.054 0.000 3.795 0.069
C5 #7 P2 #4 2.997 1.173 2.485 -1.312 0.000 3.842 0.131
C6 #8 F1 #1 2.923 0.240 0.642 -0.403 -7.717 3.604 0.052
C6 #8 O11 #2 3.873 -0.068 0.053 -0.121 -12.443 3.795 0.069
C6 #8 N3 #5 2.935 1.368 2.377 -1.009 -18.875 3.984 0.070
C7 #9 F1 #1 3.287 -0.025 0.163 -0.188 -10.153 3.604 0.052
C7 #9 O11 #2 3.174 0.166 0.607 -0.441 -22.357 3.795 0.069
C7 #9 O1 #3 3.953 -0.063 0.037 -0.100 -14.180 3.771 0.068
C7 #9 C5 #7 3.795 -0.064 0.108 -0.173 0.000 3.938 0.068
C7 #9 C6 #8 4.379 -0.051 0.017 -0.068 8.681 3.938 0.068
C8 #10 P2 #4 3.954 -0.127 0.091 -0.217 0.000 3.842 0.131
C8 #10 C4 #6 3.078 0.587 1.256 -0.670 0.000 3.938 0.068
C8 #10 C5 #7 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068
C9 #11 F1 #1 3.246 0.058 0.306 -0.247 4.757 3.797 0.045
C9 #11 O11 #2 3.911 -0.064 0.074 -0.139 8.422 3.955 0.064
C9 #11 P2 #4 3.335 0.314 1.119 -0.805 -16.554 3.995 0.125
C9 #11 C4 #6 3.072 0.969 1.799 -0.830 -3.091 4.075 0.067
C9 #11 C5 #7 4.538 -0.049 0.016 -0.066 0.000 4.075 0.067
C10 #12 F1 #1 4.129 -0.036 0.015 -0.051 3.922 3.797 0.045
C10 #12 P2 #4 4.420 -0.095 0.033 -0.128 -17.473 3.995 0.125
C10 #12 N3 #5 3.379 0.252 0.751 -0.498 8.803 4.115 0.069
C10 #12 C4 #6 3.359 0.224 0.691 -0.467 -3.945 4.075 0.067
C10 #12 C8 #10 3.046 1.082 1.957 -0.875 0.000 4.075 0.067
C11 #13 N3 #5 4.613 -0.050 0.016 -0.065 8.629 4.115 0.069
C11 #13 C4 #6 4.523 -0.050 0.017 -0.067 -2.941 4.075 0.067
C11 #13 C7 #9 3.848 -0.056 0.137 -0.193 -3.963 4.075 0.067
C11 #13 C8 #10 4.397 -0.056 0.025 -0.081 0.000 4.075 0.067
C12 #14 C7 #9 4.339 -0.059 0.030 -0.088 -4.693 4.075 0.067
C12 #14 C9 #11 2.817 3.669 5.432 -1.763 1.870 4.193 0.068
C13 #15 F1 #1 3.917 -0.043 0.030 -0.073 4.131 3.797 0.045
C13 #15 P2 #4 4.718 -0.069 0.014 -0.083 -16.383 3.995 0.125
C13 #15 N3 #5 4.595 -0.051 0.016 -0.067 8.664 4.115 0.069
C13 #15 C7 #9 3.822 -0.053 0.149 -0.202 -3.989 4.075 0.067
C13 #15 C10 #12 2.787 4.070 5.956 -1.886 1.975 4.193 0.068
C14 #16 F1 #1 3.113 0.168 0.492 -0.324 5.181 3.797 0.045
C14 #16 O11 #2 3.760 -0.057 0.122 -0.179 9.151 3.955 0.064
C14 #16 P2 #4 3.545 0.007 0.550 -0.543 -21.729 3.995 0.125
C14 #16 N3 #5 3.353 0.293 0.817 -0.523 8.868 4.115 0.069
C14 #16 C4 #6 4.111 -0.066 0.059 -0.126 -3.232 4.075 0.067
C14 #16 C8 #10 3.755 -0.041 0.185 -0.227 0.000 4.075 0.067
C14 #16 C11 #13 2.784 4.113 6.011 -1.898 1.977 4.193 0.068
H31 #17 F1 #1 2.561 0.043 0.258 -0.215 0.000 2.981 0.040
H31 #17 P2 #4 2.838 0.211 0.641 -0.430 0.000 3.449 0.061
H31 #17 N3 #5 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028
H31 #17 C4 #6 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H32 #18 P2 #4 3.500 -0.060 0.050 -0.110 0.000 3.449 0.061
H32 #18 N3 #5 3.927 -0.024 0.011 -0.035 0.000 3.667 0.028
H32 #18 C4 #6 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H41 #19 F1 #1 2.737 -0.023 0.117 -0.140 0.000 2.981 0.040
H41 #19 O1 #3 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H41 #19 P2 #4 2.922 0.104 0.461 -0.357 0.000 3.449 0.061
H41 #19 C6 #8 2.797 0.265 0.552 -0.288 0.000 3.599 0.028
H41 #19 C7 #9 2.862 0.184 0.432 -0.248 0.000 3.599 0.028
H41 #19 C8 #10 3.675 -0.028 0.021 -0.049 0.000 3.599 0.028
H41 #19 C9 #11 2.889 0.311 0.597 -0.287 0.000 3.793 0.025
H41 #19 C10 #12 2.940 0.242 0.498 -0.256 0.000 3.793 0.025
H41 #19 C11 #13 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H41 #19 C14 #16 3.790 -0.025 0.025 -0.049 0.000 3.793 0.025
H41 #19 H31 #17 2.632 0.002 0.097 -0.095 0.000 2.970 0.022
H42 #20 P2 #4 3.579 -0.058 0.038 -0.095 0.000 3.449 0.061
H42 #20 C6 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H42 #20 C7 #9 2.678 0.484 0.864 -0.380 0.000 3.599 0.028
H42 #20 C8 #10 2.706 0.423 0.778 -0.356 0.000 3.599 0.028
H42 #20 C9 #11 3.303 0.015 0.136 -0.121 0.000 3.793 0.025
H42 #20 C10 #12 3.288 0.019 0.143 -0.125 0.000 3.793 0.025
H51 #21 O1 #3 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035
H51 #21 N3 #5 3.398 -0.019 0.072 -0.091 0.000 3.667 0.028
H51 #21 H31 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H51 #21 H32 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H51 #21 H41 #19 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H51 #21 H42 #20 2.443 0.076 0.229 -0.154 0.000 2.970 0.022
H52 #22 O1 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H52 #22 P2 #4 3.355 -0.059 0.086 -0.145 0.000 3.449 0.061
H52 #22 N3 #5 2.719 0.500 0.884 -0.384 0.000 3.667 0.028
H52 #22 H31 #17 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022
H52 #22 H32 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H52 #22 H41 #19 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H52 #22 H42 #20 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H7 #23 O11 #2 2.654 0.262 0.585 -0.323 0.000 3.368 0.034
H7 #23 P2 #4 2.695 0.526 1.126 -0.600 0.000 3.449 0.061
H7 #23 C4 #6 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028
H7 #23 C10 #12 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025
H7 #23 C13 #15 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H7 #23 C14 #16 2.579 1.179 1.771 -0.592 0.000 3.793 0.025
H81 #24 N3 #5 2.859 0.250 0.529 -0.279 0.000 3.667 0.028
H81 #24 C4 #6 2.894 0.152 0.383 -0.231 0.000 3.599 0.028
H81 #24 C9 #11 2.901 0.293 0.572 -0.279 0.000 3.793 0.025
H81 #24 C10 #12 2.890 0.309 0.595 -0.286 0.000 3.793 0.025
H81 #24 H42 #20 2.180 0.441 0.759 -0.319 0.000 2.970 0.022
H81 #24 H7 #23 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H82 #25 N3 #5 2.717 0.506 0.892 -0.386 0.000 3.667 0.028
H82 #25 C4 #6 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028
H82 #25 C9 #11 3.503 -0.016 0.067 -0.083 0.000 3.793 0.025
H82 #25 H42 #20 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022
H82 #25 H7 #23 2.411 0.098 0.265 -0.167 0.000 2.970 0.022
H83 #26 N3 #5 3.434 -0.022 0.063 -0.085 0.000 3.667 0.028
H83 #26 C9 #11 2.795 0.480 0.835 -0.355 0.000 3.793 0.025
H83 #26 C10 #12 3.206 0.045 0.192 -0.147 0.000 3.793 0.025
H83 #26 C14 #16 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025
H83 #26 H7 #23 2.396 0.111 0.285 -0.174 0.000 2.970 0.022
H10 #27 N3 #5 3.471 -0.024 0.055 -0.079 -11.429 3.667 0.028
H10 #27 C4 #6 3.141 0.015 0.151 -0.136 4.215 3.599 0.028
H10 #27 C7 #9 2.804 0.256 0.540 -0.283 5.413 3.599 0.028
H10 #27 C8 #10 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H10 #27 C12 #14 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025
H10 #27 C13 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #27 C14 #16 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H10 #27 H41 #19 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022
H10 #27 H42 #20 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022
H10 #27 H81 #24 2.277 0.249 0.490 -0.241 0.000 2.970 0.022
H10 #27 H83 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H11 #28 C9 #11 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025
H11 #28 C13 #15 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H11 #28 C14 #16 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H11 #28 H10 #27 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H12 #29 C9 #11 3.903 -0.024 0.017 -0.041 -1.808 3.793 0.025
H12 #29 C10 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #29 C14 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #29 H11 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H13 #30 C9 #11 3.420 -0.007 0.089 -0.097 -1.545 3.793 0.025
H13 #30 C10 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H13 #30 C11 #13 3.395 -0.004 0.097 -0.101 -1.626 3.793 0.025
H13 #30 H12 #29 2.480 0.054 0.193 -0.139 2.214 2.970 0.022
H14 #31 F1 #1 2.977 -0.040 0.041 -0.081 -5.414 2.981 0.040
H14 #31 O11 #2 3.029 -0.008 0.129 -0.138 -11.323 3.368 0.034
H14 #31 P2 #4 3.222 -0.046 0.143 -0.189 23.874 3.449 0.061
H14 #31 N3 #5 3.421 -0.021 0.067 -0.087 -11.595 3.667 0.028
H14 #31 C7 #9 2.731 0.374 0.709 -0.336 5.555 3.599 0.028
H14 #31 C10 #12 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H14 #31 C11 #13 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H14 #31 C12 #14 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H14 #31 H7 #23 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H14 #31 H13 #30 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DACYIP
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S9 #1 72 P1 #2 25 N7 #3 8 C2 #4 20
C3 #5 20 C4 #6 1 C5 #7 1 C6 #8 1
C8 #9 1 H31 #10 5 H41 #11 5 H42 #12 5
H43 #13 5 H51 #14 5 H52 #15 5 H53 #16 5
H61 #17 5 H62 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 C2G #22 20 C8G #23 1 H62G #24 5
C4G #25 1 C5G #26 1 H81G #27 5 H82G #28 5
H83G #29 5 H41G #30 5 H42G #31 5 H43G #32 5
H51G #33 5 H52G #34 5 H53G #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S9 #1 S-P P1 #2 PTET N7 #3 NR C2 #4 CR4R
C3 #5 CR4R C4 #6 CR C5 #7 CR C6 #8 CR
C8 #9 CR H31 #10 HC H41 #11 HC H42 #12 HC
H43 #13 HC H51 #14 HC H52 #15 HC H53 #16 HC
H61 #17 HC H62 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC C2G #22 CR4R C8G #23 CR H62G #24 HC
C4G #25 CR C5G #26 CR H81G #27 HC H82G #28 HC
H83G #29 HC H41G #30 HC H42G #31 HC H43G #32 HC
H51G #33 HC H52G #34 HC H53G #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S9 #1 -0.677 P1 #2 1.007 N7 #3 -0.808 C2 #4 -0.031
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C8 #9 0.270 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000
H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000
H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 C2G #22 -0.031 C8G #23 0.270 H62G #24 0.000
C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000
H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000
H51G #33 0.000 H52G #34 0.000 H53G #35 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S9 #1 0.000 P1 #2 0.000 N7 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C8 #9 0.000 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000
H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000
H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 C2G #22 0.000 C8G #23 0.000 H62G #24 0.000
C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000
H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000
H51G #33 0.000 H52G #34 0.000 H53G #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.01608
Bond Stretching 3.27780
Angle Bending 7.33046
Out-of-Plane Bending 0.00000
Stretch-Bend 0.54914
Bond Torsion
Rotatable Bonds 0.59644
Ring Bonds 5.16302
Total Torsion 5.75946
Nonbonded
vdW Repulsion 56.73501
vdW Attraction -39.58013
Net vdW 17.15489
Electrostatic -27.05566
RMS gradient = 1.74E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S9 #1 P1 #2 72 25 0 1.961 1.950 0.011 0.030 3.744
P1 #2 N7 #3 25 8 0 1.671 1.660 0.011 0.042 4.629
P1 #2 C2 #4 25 20 0 1.854 1.838 0.016 0.046 2.718
P1 #2 C2G #22 25 20 0 1.854 1.838 0.016 0.046 2.718
N7 #3 C8 #9 8 1 0 1.466 1.451 0.015 0.076 5.084
N7 #3 C8G #23 8 1 0 1.466 1.451 0.015 0.077 5.084
C2 #4 C3 #5 20 20 0 1.585 1.526 0.059 0.809 3.663
C2 #4 C4 #6 20 1 0 1.535 1.504 0.031 0.309 4.650
C2 #4 C5 #7 20 1 0 1.532 1.504 0.028 0.244 4.650
C3 #5 C6 #8 20 1 0 1.526 1.504 0.022 0.159 4.650
C3 #5 H31 #10 20 5 0 1.104 1.093 0.011 0.038 4.852
C3 #5 C2G #22 20 20 0 1.585 1.526 0.059 0.807 3.663
C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H42 #12 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #6 H43 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #7 H51 #14 1 5 0 1.088 1.093 -0.005 0.007 4.766
C5 #7 H52 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H53 #16 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #8 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #8 H62 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #8 H62G #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #9 H81 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #9 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #9 H83 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C2G #22 C4G #25 20 1 0 1.535 1.504 0.031 0.310 4.650
C2G #22 C5G #26 20 1 0 1.532 1.504 0.028 0.244 4.650
C8G #23 H81G #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C8G #23 H82G #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C8G #23 H83G #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C4G #25 H41G #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C4G #25 H42G #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C4G #25 H43G #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C5G #26 H51G #33 1 5 0 1.088 1.093 -0.005 0.007 4.766
C5G #26 H52G #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C5G #26 H53G #35 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.2778
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S9 P1 #2 N7 72 25 8 0 115.841 117.767 -1.926 0.080 0.977
S9 P1 #2 C2 72 25 20 0 116.015 111.595 4.420 0.401 0.965
S9 P1 #2 C2G 72 25 20 0 116.014 111.595 4.419 0.400 0.965
N7 P1 #2 C2 8 25 20 0 111.734 108.094 3.640 0.286 1.010
N7 P1 #2 C2G 8 25 20 0 111.733 108.094 3.639 0.286 1.010
C2 P1 #2 C2G 20 25 20 4 80.613 85.039 -4.426 0.540 1.220
P1 N7 #3 C8 25 8 1 0 116.662 117.482 -0.820 0.013 0.865
P1 N7 #3 C8G 25 8 1 0 116.663 117.482 -0.819 0.013 0.865
C8 N7 #3 C8G 1 8 1 0 108.073 107.018 1.055 0.026 1.090
P1 C2 #4 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181
P1 C2 #4 C4 25 20 1 0 116.035 116.096 -0.061 0.000 0.744
P1 C2 #4 C5 25 20 1 0 116.801 116.096 0.705 0.008 0.744
C3 C2 #4 C4 20 20 1 0 111.831 113.313 -1.482 0.024 0.502
C3 C2 #4 C5 20 20 1 0 117.071 113.313 3.758 0.151 0.502
C4 C2 #4 C5 1 20 1 0 108.373 113.131 -4.758 0.484 0.943
C2 C3 #5 C6 20 20 1 0 117.096 113.313 3.783 0.153 0.502
C2 C3 #5 H31 20 20 5 0 109.722 113.940 -4.218 0.226 0.564
C2 C3 #5 C2G 20 20 20 4 98.341 90.294 8.047 1.539 1.149
C6 C3 #5 H31 1 20 5 0 104.765 114.057 -9.292 0.840 0.417
C6 C3 #5 C2G 1 20 20 0 117.098 113.313 3.785 0.154 0.502
H31 C3 #5 C2G 5 20 20 0 109.722 113.940 -4.218 0.226 0.564
C2 C4 #6 H41 20 1 5 0 112.333 111.000 1.333 0.027 0.706
C2 C4 #6 H42 20 1 5 0 110.789 111.000 -0.211 0.001 0.706
C2 C4 #6 H43 20 1 5 0 110.614 111.000 -0.386 0.002 0.706
H41 C4 #6 H42 5 1 5 0 106.962 108.836 -1.874 0.040 0.516
H41 C4 #6 H43 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H42 C4 #6 H43 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
C2 C5 #7 H51 20 1 5 0 113.220 111.000 2.220 0.075 0.706
C2 C5 #7 H52 20 1 5 0 110.910 111.000 -0.090 0.000 0.706
C2 C5 #7 H53 20 1 5 0 110.880 111.000 -0.120 0.000 0.706
H51 C5 #7 H52 5 1 5 0 107.034 108.836 -1.802 0.037 0.516
H51 C5 #7 H53 5 1 5 0 107.563 108.836 -1.273 0.019 0.516
H52 C5 #7 H53 5 1 5 0 106.940 108.836 -1.896 0.041 0.516
C3 C6 #8 H61 20 1 5 0 112.077 111.000 1.077 0.018 0.706
C3 C6 #8 H62 20 1 5 0 110.476 111.000 -0.524 0.004 0.706
C3 C6 #8 H62G 20 1 5 0 110.477 111.000 -0.523 0.004 0.706
H61 C6 #8 H62 5 1 5 0 107.946 108.836 -0.890 0.009 0.516
H61 C6 #8 H62G 5 1 5 0 107.946 108.836 -0.890 0.009 0.516
H62 C6 #8 H62G 5 1 5 0 107.768 108.836 -1.068 0.013 0.516
N7 C8 #9 H81 8 1 5 0 110.873 110.297 0.576 0.005 0.653
N7 C8 #9 H82 8 1 5 0 110.918 110.297 0.621 0.005 0.653
N7 C8 #9 H83 8 1 5 0 111.792 110.297 1.495 0.032 0.653
H81 C8 #9 H82 5 1 5 0 106.880 108.836 -1.956 0.044 0.516
H81 C8 #9 H83 5 1 5 0 108.684 108.836 -0.152 0.000 0.516
H82 C8 #9 H83 5 1 5 0 107.502 108.836 -1.334 0.020 0.516
P1 C2G #22 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181
P1 C2G #22 C4G 25 20 1 0 116.035 116.096 -0.061 0.000 0.744
P1 C2G #22 C5G 25 20 1 0 116.800 116.096 0.704 0.008 0.744
C3 C2G #22 C4G 20 20 1 0 111.830 113.313 -1.483 0.024 0.502
C3 C2G #22 C5G 20 20 1 0 117.071 113.313 3.758 0.151 0.502
C4G C2G #22 C5G 1 20 1 0 108.373 113.131 -4.758 0.484 0.943
N7 C8G #23 H81G 8 1 5 0 110.874 110.297 0.577 0.005 0.653
N7 C8G #23 H82G 8 1 5 0 110.918 110.297 0.621 0.005 0.653
N7 C8G #23 H83G 8 1 5 0 111.793 110.297 1.496 0.032 0.653
H81G C8G #23 H82G 5 1 5 0 106.880 108.836 -1.956 0.044 0.516
H81G C8G #23 H83G 5 1 5 0 108.683 108.836 -0.153 0.000 0.516
H82G C8G #23 H83G 5 1 5 0 107.501 108.836 -1.335 0.020 0.516
C2G C4G #25 H41G 20 1 5 0 112.333 111.000 1.333 0.027 0.706
C2G C4G #25 H42G 20 1 5 0 110.791 111.000 -0.209 0.001 0.706
C2G C4G #25 H43G 20 1 5 0 110.615 111.000 -0.385 0.002 0.706
H41G C4G #25 H42G 5 1 5 0 106.962 108.836 -1.874 0.040 0.516
H41G C4G #25 H43G 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H42G C4G #25 H43G 5 1 5 0 108.054 108.836 -0.782 0.007 0.516
C2G C5G #26 H51G 20 1 5 0 113.224 111.000 2.224 0.075 0.706
C2G C5G #26 H52G 20 1 5 0 110.909 111.000 -0.091 0.000 0.706
C2G C5G #26 H53G 20 1 5 0 110.880 111.000 -0.120 0.000 0.706
H51G C5G #26 H52G 5 1 5 0 107.032 108.836 -1.804 0.037 0.516
H51G C5G #26 H53G 5 1 5 0 107.564 108.836 -1.272 0.018 0.516
H52G C5G #26 H53G 5 1 5 0 106.936 108.836 -1.900 0.041 0.516
TOTAL ANGLE STRAIN ENERGY = 7.3305
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S9 P1 #2 N7 72 25 8 0 115.841 -1.926 0.011 -0.013 0.250
N7 P1 #2 S9 8 25 72 0 115.841 -1.926 0.011 -0.014 0.250
S9 P1 #2 C2 72 25 20 0 116.015 4.420 0.011 0.030 0.250
C2 P1 #2 S9 20 25 72 0 116.015 4.420 0.016 0.043 0.250
S9 P1 #2 C2G 72 25 20 0 116.014 4.419 0.011 0.030 0.250
C2G P1 #2 S9 20 25 72 0 116.014 4.419 0.016 0.043 0.250
N7 P1 #2 C2 8 25 20 0 111.734 3.640 0.011 0.031 0.300
C2 P1 #2 N7 20 25 8 0 111.734 3.640 0.016 0.043 0.300
N7 P1 #2 C2G 8 25 20 0 111.733 3.639 0.011 0.031 0.300
C2G P1 #2 N7 20 25 8 0 111.733 3.639 0.016 0.043 0.300
C2 P1 #2 C2G 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300
C2G P1 #2 C2 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300
P1 N7 #3 C8 25 8 1 0 116.662 -0.820 0.011 -0.012 0.500
C8 N7 #3 P1 1 8 25 0 116.662 -0.820 0.015 -0.009 0.300
P1 N7 #3 C8G 25 8 1 0 116.663 -0.819 0.011 -0.012 0.500
C8G N7 #3 P1 1 8 25 0 116.663 -0.819 0.015 -0.009 0.300
C8 N7 #3 C8G 1 8 1 0 108.073 1.055 0.015 0.012 0.312
C8G N7 #3 C8 1 8 1 0 108.073 1.055 0.015 0.012 0.312
P1 C2 #4 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500
C3 C2 #4 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300
P1 C2 #4 C4 25 20 1 0 116.035 -0.061 0.016 -0.001 0.500
C4 C2 #4 P1 1 20 25 0 116.035 -0.061 0.031 -0.001 0.300
P1 C2 #4 C5 25 20 1 0 116.801 0.705 0.016 0.014 0.500
C5 C2 #4 P1 1 20 25 0 116.801 0.705 0.028 0.015 0.300
C3 C2 #4 C4 20 20 1 0 111.831 -1.482 0.059 -0.001 0.004
C4 C2 #4 C3 1 20 20 0 111.831 -1.482 0.031 -0.021 0.179
C3 C2 #4 C5 20 20 1 0 117.071 3.758 0.059 0.002 0.004
C5 C2 #4 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179
C4 C2 #4 C5 1 20 1 0 108.373 -4.758 0.031 -0.112 0.300
C5 C2 #4 C4 1 20 1 0 108.373 -4.758 0.028 -0.100 0.300
C2 C3 #5 C6 20 20 1 0 117.096 3.783 0.059 0.002 0.004
C6 C3 #5 C2 1 20 20 0 117.096 3.783 0.022 0.038 0.179
C2 C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079
H31 C3 #5 C2 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101
C2 C3 #5 C2G 20 20 20 4 98.341 8.047 0.059 0.336 0.283
C2G C3 #5 C2 20 20 20 4 98.341 8.047 0.059 0.335 0.283
C6 C3 #5 H31 1 20 5 0 104.765 -9.292 0.022 -0.151 0.290
H31 C3 #5 C6 5 20 1 0 104.765 -9.292 0.011 -0.024 0.098
C6 C3 #5 C2G 1 20 20 0 117.098 3.785 0.022 0.038 0.179
C2G C3 #5 C6 20 20 1 0 117.098 3.785 0.059 0.002 0.004
H31 C3 #5 C2G 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101
C2G C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079
C2 C4 #6 H41 20 1 5 0 112.333 1.333 0.031 0.034 0.327
H41 C4 #6 C2 5 1 20 0 112.333 1.333 0.001 0.000 0.069
C2 C4 #6 H42 20 1 5 0 110.789 -0.211 0.031 -0.005 0.327
H42 C4 #6 C2 5 1 20 0 110.789 -0.211 0.003 0.000 0.069
C2 C4 #6 H43 20 1 5 0 110.614 -0.386 0.031 -0.010 0.327
H43 C4 #6 C2 5 1 20 0 110.614 -0.386 0.002 0.000 0.069
H41 C4 #6 H42 5 1 5 0 106.962 -1.874 0.001 0.000 0.115
H42 C4 #6 H41 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115
H41 C4 #6 H43 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H43 C4 #6 H41 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115
H42 C4 #6 H43 5 1 5 0 108.058 -0.778 0.003 -0.001 0.115
H43 C4 #6 H42 5 1 5 0 108.058 -0.778 0.002 0.000 0.115
C2 C5 #7 H51 20 1 5 0 113.220 2.220 0.028 0.051 0.327
H51 C5 #7 C2 5 1 20 0 113.220 2.220 -0.005 -0.002 0.069
C2 C5 #7 H52 20 1 5 0 110.910 -0.090 0.028 -0.002 0.327
H52 C5 #7 C2 5 1 20 0 110.910 -0.090 0.001 0.000 0.069
C2 C5 #7 H53 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327
H53 C5 #7 C2 5 1 20 0 110.880 -0.120 0.003 0.000 0.069
H51 C5 #7 H52 5 1 5 0 107.034 -1.802 -0.005 0.002 0.115
H52 C5 #7 H51 5 1 5 0 107.034 -1.802 0.001 -0.001 0.115
H51 C5 #7 H53 5 1 5 0 107.563 -1.273 -0.005 0.002 0.115
H53 C5 #7 H51 5 1 5 0 107.563 -1.273 0.003 -0.001 0.115
H52 C5 #7 H53 5 1 5 0 106.940 -1.896 0.001 -0.001 0.115
H53 C5 #7 H52 5 1 5 0 106.940 -1.896 0.003 -0.001 0.115
C3 C6 #8 H61 20 1 5 0 112.077 1.077 0.022 0.020 0.327
H61 C6 #8 C3 5 1 20 0 112.077 1.077 0.001 0.000 0.069
C3 C6 #8 H62 20 1 5 0 110.476 -0.524 0.022 -0.010 0.327
H62 C6 #8 C3 5 1 20 0 110.476 -0.524 0.002 0.000 0.069
C3 C6 #8 H62G 20 1 5 0 110.477 -0.523 0.022 -0.010 0.327
H62G C6 #8 C3 5 1 20 0 110.477 -0.523 0.002 0.000 0.069
H61 C6 #8 H62 5 1 5 0 107.946 -0.890 0.001 0.000 0.115
H62 C6 #8 H61 5 1 5 0 107.946 -0.890 0.002 0.000 0.115
H61 C6 #8 H62G 5 1 5 0 107.946 -0.890 0.001 0.000 0.115
H62G C6 #8 H61 5 1 5 0 107.946 -0.890 0.002 0.000 0.115
H62 C6 #8 H62G 5 1 5 0 107.768 -1.068 0.002 -0.001 0.115
H62G C6 #8 H62 5 1 5 0 107.768 -1.068 0.002 -0.001 0.115
N7 C8 #9 H81 8 1 5 0 110.873 0.576 0.015 0.008 0.358
H81 C8 #9 N7 5 1 8 0 110.873 0.576 0.002 0.000 0.027
N7 C8 #9 H82 8 1 5 0 110.918 0.621 0.015 0.008 0.358
H82 C8 #9 N7 5 1 8 0 110.918 0.621 0.000 0.000 0.027
N7 C8 #9 H83 8 1 5 0 111.792 1.495 0.015 0.020 0.358
H83 C8 #9 N7 5 1 8 0 111.792 1.495 0.002 0.000 0.027
H81 C8 #9 H82 5 1 5 0 106.880 -1.956 0.002 -0.001 0.115
H82 C8 #9 H81 5 1 5 0 106.880 -1.956 0.000 0.000 0.115
H81 C8 #9 H83 5 1 5 0 108.684 -0.152 0.002 0.000 0.115
H83 C8 #9 H81 5 1 5 0 108.684 -0.152 0.002 0.000 0.115
H82 C8 #9 H83 5 1 5 0 107.502 -1.334 0.000 0.000 0.115
H83 C8 #9 H82 5 1 5 0 107.502 -1.334 0.002 -0.001 0.115
P1 C2G #22 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500
C3 C2G #22 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300
P1 C2G #22 C4G 25 20 1 0 116.035 -0.061 0.016 -0.001 0.500
C4G C2G #22 P1 1 20 25 0 116.035 -0.061 0.031 -0.001 0.300
P1 C2G #22 C5G 25 20 1 0 116.800 0.704 0.016 0.014 0.500
C5G C2G #22 P1 1 20 25 0 116.800 0.704 0.028 0.015 0.300
C3 C2G #22 C4G 20 20 1 0 111.830 -1.483 0.059 -0.001 0.004
C4G C2G #22 C3 1 20 20 0 111.830 -1.483 0.031 -0.021 0.179
C3 C2G #22 C5G 20 20 1 0 117.071 3.758 0.059 0.002 0.004
C5G C2G #22 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179
C4G C2G #22 C5G 1 20 1 0 108.373 -4.758 0.031 -0.113 0.300
C5G C2G #22 C4G 1 20 1 0 108.373 -4.758 0.028 -0.100 0.300
N7 C8G #23 H81G 8 1 5 0 110.874 0.577 0.015 0.008 0.358
H81G C8G #23 N7 5 1 8 0 110.874 0.577 0.002 0.000 0.027
N7 C8G #23 H82G 8 1 5 0 110.918 0.621 0.015 0.008 0.358
H82G C8G #23 N7 5 1 8 0 110.918 0.621 0.000 0.000 0.027
N7 C8G #23 H83G 8 1 5 0 111.793 1.496 0.015 0.020 0.358
H83G C8G #23 N7 5 1 8 0 111.793 1.496 0.002 0.000 0.027
H81G C8G #23 H82G 5 1 5 0 106.880 -1.956 0.002 -0.001 0.115
H82G C8G #23 H81G 5 1 5 0 106.880 -1.956 0.000 0.000 0.115
H81G C8G #23 H83G 5 1 5 0 108.683 -0.153 0.002 0.000 0.115
H83G C8G #23 H81G 5 1 5 0 108.683 -0.153 0.002 0.000 0.115
H82G C8G #23 H83G 5 1 5 0 107.501 -1.335 0.000 0.000 0.115
H83G C8G #23 H82G 5 1 5 0 107.501 -1.335 0.002 -0.001 0.115
C2G C4G #25 H41G 20 1 5 0 112.333 1.333 0.031 0.034 0.327
H41G C4G #25 C2G 5 1 20 0 112.333 1.333 0.001 0.000 0.069
C2G C4G #25 H42G 20 1 5 0 110.791 -0.209 0.031 -0.005 0.327
H42G C4G #25 C2G 5 1 20 0 110.791 -0.209 0.003 0.000 0.069
C2G C4G #25 H43G 20 1 5 0 110.615 -0.385 0.031 -0.010 0.327
H43G C4G #25 C2G 5 1 20 0 110.615 -0.385 0.002 0.000 0.069
H41G C4G #25 H42G 5 1 5 0 106.962 -1.874 0.001 0.000 0.115
H42G C4G #25 H41G 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115
H41G C4G #25 H43G 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H43G C4G #25 H41G 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115
H42G C4G #25 H43G 5 1 5 0 108.054 -0.782 0.003 -0.001 0.115
H43G C4G #25 H42G 5 1 5 0 108.054 -0.782 0.002 0.000 0.115
C2G C5G #26 H51G 20 1 5 0 113.224 2.224 0.028 0.051 0.327
H51G C5G #26 C2G 5 1 20 0 113.224 2.224 -0.005 -0.002 0.069
C2G C5G #26 H52G 20 1 5 0 110.909 -0.091 0.028 -0.002 0.327
H52G C5G #26 C2G 5 1 20 0 110.909 -0.091 0.001 0.000 0.069
C2G C5G #26 H53G 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327
H53G C5G #26 C2G 5 1 20 0 110.880 -0.120 0.003 0.000 0.069
H51G C5G #26 H52G 5 1 5 0 107.032 -1.804 -0.005 0.002 0.115
H52G C5G #26 H51G 5 1 5 0 107.032 -1.804 0.001 -0.001 0.115
H51G C5G #26 H53G 5 1 5 0 107.564 -1.272 -0.005 0.002 0.115
H53G C5G #26 H51G 5 1 5 0 107.564 -1.272 0.003 -0.001 0.115
H52G C5G #26 H53G 5 1 5 0 106.936 -1.900 0.001 -0.001 0.115
H53G C5G #26 H52G 5 1 5 0 106.936 -1.900 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5491
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P1 N7 C8 C8G #23 25 8 1 1 43.332 0.000 0.000
P1 N7 C8G C8 #9 25 8 1 1 -43.332 0.000 0.000
C8 N7 C8G P1 #2 1 8 1 25 40.172 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S9 P1 #2 N7 #3 C8 72 25 8 1 0 64.919 0.005 0.000 0.000 0.316
S9 P1 #2 N7 #3 C8G 72 25 8 1 0 -64.917 0.005 0.000 0.000 0.316
S9 P1 #2 C2 #4 C3 72 25 20 20 0 92.565 0.142 0.000 0.000 0.251
S9 P1 #2 C2 #4 C4 72 25 20 1 0 -19.541 0.191 0.000 0.000 0.251
S9 P1 #2 C2 #4 C5 72 25 20 1 0 -149.315 0.130 0.000 0.000 0.251
S9 P1 #2 C2G #22 C3 72 25 20 20 0 -92.566 0.142 0.000 0.000 0.251
S9 P1 #2 C2G #22 C4G 72 25 20 1 0 19.540 0.191 0.000 0.000 0.251
S9 P1 #2 C2G #22 C5G 72 25 20 1 0 149.315 0.130 0.000 0.000 0.251
P1 N7 #3 C8 #9 H81 25 8 1 5 0 166.225 0.045 0.000 -0.300 0.500
P1 N7 #3 C8 #9 H82 25 8 1 5 0 47.641 -0.113 0.000 -0.300 0.500
P1 N7 #3 C8 #9 H83 25 8 1 5 0 -72.329 -0.222 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H81G 25 8 1 5 0 -166.226 0.045 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H82G 25 8 1 5 0 -47.641 -0.113 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H83G 25 8 1 5 0 72.328 -0.222 0.000 -0.300 0.500
P1 C2 #4 C3 #5 C6 25 20 20 1 0 152.087 0.089 0.000 0.000 0.200
P1 C2 #4 C3 #5 H31 25 20 20 5 0 -88.735 0.093 0.000 0.000 0.200
P1 C2 #4 C3 #5 C2G 25 20 20 20 4 25.776 0.000 0.000 0.000 0.000
P1 C2 #4 C4 #6 H41 25 20 1 5 0 52.051 0.015 0.000 0.000 0.350
P1 C2 #4 C4 #6 H42 25 20 1 5 0 171.610 0.017 0.000 0.000 0.350
P1 C2 #4 C4 #6 H43 25 20 1 5 0 -68.586 0.017 0.000 0.000 0.350
P1 C2 #4 C5 #7 H51 25 20 1 5 0 -42.480 0.069 0.000 0.000 0.350
P1 C2 #4 C5 #7 H52 25 20 1 5 0 77.861 0.071 0.000 0.000 0.350
P1 C2 #4 C5 #7 H53 25 20 1 5 0 -163.482 0.061 0.000 0.000 0.350
P1 C2G #22 C3 #5 C2 25 20 20 20 4 -25.776 0.000 0.000 0.000 0.000
P1 C2G #22 C3 #5 C6 25 20 20 1 0 -152.084 0.089 0.000 0.000 0.200
P1 C2G #22 C3 #5 H31 25 20 20 5 0 88.735 0.093 0.000 0.000 0.200
P1 C2G #22 C4G #25 H41G 25 20 1 5 0 -52.051 0.015 0.000 0.000 0.350
P1 C2G #22 C4G #25 H42G 25 20 1 5 0 -171.611 0.017 0.000 0.000 0.350
P1 C2G #22 C4G #25 H43G 25 20 1 5 0 68.587 0.017 0.000 0.000 0.350
P1 C2G #22 C5G #26 H51G 25 20 1 5 0 42.478 0.069 0.000 0.000 0.350
P1 C2G #22 C5G #26 H52G 25 20 1 5 0 -77.863 0.071 0.000 0.000 0.350
P1 C2G #22 C5G #26 H53G 25 20 1 5 0 163.484 0.061 0.000 0.000 0.350
N7 P1 #2 C2 #4 C3 8 25 20 20 0 -131.652 0.228 0.000 0.000 0.251
N7 P1 #2 C2 #4 C4 8 25 20 1 0 116.241 0.249 0.000 0.000 0.251
N7 P1 #2 C2 #4 C5 8 25 20 1 0 -13.533 0.221 0.000 0.000 0.251
N7 P1 #2 C2G #22 C3 8 25 20 20 0 131.654 0.228 0.000 0.000 0.251
N7 P1 #2 C2G #22 C4G 8 25 20 1 0 -116.240 0.249 0.000 0.000 0.251
N7 P1 #2 C2G #22 C5G 8 25 20 1 0 13.535 0.221 0.000 0.000 0.251
C2 P1 #2 N7 #3 C8 20 25 8 1 0 -70.946 0.025 0.000 0.000 0.316
C2 P1 #2 N7 #3 C8G 20 25 8 1 0 159.218 0.085 0.000 0.000 0.316
C2 P1 #2 C2G #22 C3 20 25 20 20 4 21.890 0.177 0.000 0.000 0.251
C2 P1 #2 C2G #22 C4G 20 25 20 1 0 133.996 0.219 0.000 0.000 0.251
C2 P1 #2 C2G #22 C5G 20 25 20 1 0 -96.229 0.166 0.000 0.000 0.251
C2 C3 #5 C6 #8 H61 20 20 1 5 0 -58.207 0.001 0.000 0.000 0.361
C2 C3 #5 C6 #8 H62 20 20 1 5 0 -178.630 0.000 0.000 0.000 0.361
C2 C3 #5 C6 #8 H62G 20 20 1 5 0 62.216 0.001 0.000 0.000 0.361
C2 C3 #5 C2G #22 C4G 20 20 20 1 0 -142.038 0.067 -0.063 -0.064 0.140
C2 C3 #5 C2G #22 C5G 20 20 20 1 0 92.084 -0.017 -0.063 -0.064 0.140
C3 C2 #4 P1 #2 C2G 20 20 25 20 4 -21.890 0.177 0.000 0.000 0.251
C3 C2 #4 C4 #6 H41 20 20 1 5 0 -43.726 0.062 0.000 0.000 0.361
C3 C2 #4 C4 #6 H42 20 20 1 5 0 75.832 0.059 0.000 0.000 0.361
C3 C2 #4 C4 #6 H43 20 20 1 5 0 -164.363 0.057 0.000 0.000 0.361
C3 C2 #4 C5 #7 H51 20 20 1 5 0 56.637 0.003 0.000 0.000 0.361
C3 C2 #4 C5 #7 H52 20 20 1 5 0 176.978 0.002 0.000 0.000 0.361
C3 C2 #4 C5 #7 H53 20 20 1 5 0 -64.365 0.005 0.000 0.000 0.361
C3 C2G #22 C4G #25 H41G 20 20 1 5 0 43.726 0.062 0.000 0.000 0.361
C3 C2G #22 C4G #25 H42G 20 20 1 5 0 -75.834 0.059 0.000 0.000 0.361
C3 C2G #22 C4G #25 H43G 20 20 1 5 0 164.364 0.057 0.000 0.000 0.361
C3 C2G #22 C5G #26 H51G 20 20 1 5 0 -56.640 0.003 0.000 0.000 0.361
C3 C2G #22 C5G #26 H52G 20 20 1 5 0 -176.980 0.002 0.000 0.000 0.361
C3 C2G #22 C5G #26 H53G 20 20 1 5 0 64.367 0.005 0.000 0.000 0.361
C4 C2 #4 P1 #2 C2G 1 20 25 20 0 -133.996 0.219 0.000 0.000 0.251
C4 C2 #4 C3 #5 C6 1 20 20 1 0 -91.652 0.109 0.000 0.000 0.200
C4 C2 #4 C3 #5 H31 1 20 20 5 0 27.526 0.276 0.067 0.081 0.347
C4 C2 #4 C3 #5 C2G 1 20 20 20 0 142.038 0.067 -0.063 -0.064 0.140
C4 C2 #4 C5 #7 H51 1 20 1 5 0 -175.788 0.004 0.000 0.000 0.350
C4 C2 #4 C5 #7 H52 1 20 1 5 0 -55.448 0.005 0.000 0.000 0.350
C4 C2 #4 C5 #7 H53 1 20 1 5 0 63.209 0.002 0.000 0.000 0.350
C5 C2 #4 P1 #2 C2G 1 20 25 20 0 96.230 0.166 0.000 0.000 0.251
C5 C2 #4 C3 #5 C6 1 20 20 1 0 34.226 0.078 0.000 0.000 0.200
C5 C2 #4 C3 #5 H31 1 20 20 5 0 153.404 0.163 0.067 0.081 0.347
C5 C2 #4 C3 #5 C2G 1 20 20 20 0 -92.084 -0.017 -0.063 -0.064 0.140
C5 C2 #4 C4 #6 H41 1 20 1 5 0 -174.240 0.008 0.000 0.000 0.350
C5 C2 #4 C4 #6 H42 1 20 1 5 0 -54.681 0.007 0.000 0.000 0.350
C5 C2 #4 C4 #6 H43 1 20 1 5 0 65.124 0.006 0.000 0.000 0.350
C6 C3 #5 C2G #22 C4G 1 20 20 1 0 91.654 0.109 0.000 0.000 0.200
C6 C3 #5 C2G #22 C5G 1 20 20 1 0 -34.224 0.078 0.000 0.000 0.200
C8 N7 #3 P1 #2 C2G 1 8 25 20 0 -159.220 0.085 0.000 0.000 0.316
C8 N7 #3 C8G #23 H81G 1 8 1 5 0 59.981 0.006 0.393 -0.385 0.562
C8 N7 #3 C8G #23 H82G 1 8 1 5 0 178.566 0.001 0.393 -0.385 0.562
C8 N7 #3 C8G #23 H83G 1 8 1 5 0 -61.465 -0.006 0.393 -0.385 0.562
H31 C3 #5 C6 #8 H61 5 20 1 5 0 180.000 0.000 0.000 0.000 0.344
H31 C3 #5 C6 #8 H62 5 20 1 5 0 59.577 0.000 0.000 0.000 0.344
H31 C3 #5 C6 #8 H62G 5 20 1 5 0 -59.577 0.000 0.000 0.000 0.344
H31 C3 #5 C2G #22 C4G 5 20 20 1 0 -27.527 0.276 0.067 0.081 0.347
H31 C3 #5 C2G #22 C5G 5 20 20 1 0 -153.404 0.163 0.067 0.081 0.347
H61 C6 #8 C3 #5 C2G 5 1 20 20 0 58.205 0.001 0.000 0.000 0.361
H62 C6 #8 C3 #5 C2G 5 1 20 20 0 -62.218 0.001 0.000 0.000 0.361
H81 C8 #9 N7 #3 C8G 5 1 8 1 0 -59.982 0.006 0.393 -0.385 0.562
H82 C8 #9 N7 #3 C8G 5 1 8 1 0 -178.566 0.001 0.393 -0.385 0.562
H83 C8 #9 N7 #3 C8G 5 1 8 1 0 61.464 -0.006 0.393 -0.385 0.562
C2G P1 #2 N7 #3 C8G 20 25 8 1 0 70.944 0.025 0.000 0.000 0.316
C2G C3 #5 C6 #8 H62G 20 20 1 5 0 178.628 0.000 0.000 0.000 0.361
C4G C2G #22 C5G #26 H51G 1 20 1 5 0 175.787 0.004 0.000 0.000 0.350
C4G C2G #22 C5G #26 H52G 1 20 1 5 0 55.446 0.005 0.000 0.000 0.350
C4G C2G #22 C5G #26 H53G 1 20 1 5 0 -63.207 0.002 0.000 0.000 0.350
C5G C2G #22 C4G #25 H41G 1 20 1 5 0 174.240 0.008 0.000 0.000 0.350
C5G C2G #22 C4G #25 H42G 1 20 1 5 0 54.680 0.007 0.000 0.000 0.350
C5G C2G #22 C4G #25 H43G 1 20 1 5 0 -65.122 0.006 0.000 0.000 0.350
TOTAL TORSION STRAIN ENERGY = 5.7595
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.304 17.155 56.735 -39.580 -27.056 0.596
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 S9 #1 3.542 0.604 1.549 -0.945 0.000 4.393 0.117
C3 #5 N7 #3 3.698 -0.049 0.178 -0.227 0.000 3.984 0.070
C4 #6 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117
C4 #6 N7 #3 4.013 -0.069 0.064 -0.133 0.000 3.984 0.070
C5 #7 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117
C5 #7 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070
C6 #8 S9 #1 5.064 -0.074 0.018 -0.092 0.000 4.393 0.117
C6 #8 P1 #2 3.775 -0.130 0.164 -0.294 0.000 3.842 0.131
C6 #8 C4 #6 3.481 0.010 0.313 -0.303 0.000 3.938 0.068
C6 #8 C5 #7 3.083 0.573 1.237 -0.663 0.000 3.938 0.068
C8 #9 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117
C8 #9 C2 #4 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068
C8 #9 C4 #6 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068
C8 #9 C5 #7 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068
H31 #10 S9 #1 3.326 0.246 0.576 -0.331 0.000 4.182 0.037
H31 #10 P1 #2 2.772 0.331 0.832 -0.500 0.000 3.449 0.061
H31 #10 C4 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
H31 #10 C5 #7 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
H41 #11 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037
H41 #11 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061
H41 #11 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H41 #11 C5 #7 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H41 #11 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H41 #11 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022
H42 #12 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037
H42 #12 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061
H42 #12 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028
H42 #12 C5 #7 2.690 0.458 0.827 -0.370 0.000 3.599 0.028
H42 #12 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H42 #12 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H43 #13 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037
H43 #13 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061
H43 #13 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028
H43 #13 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H43 #13 C5 #7 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H43 #13 C8 #9 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028
H51 #14 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061
H51 #14 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028
H51 #14 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H51 #14 C4 #6 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H51 #14 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H51 #14 C8 #9 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H52 #15 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061
H52 #15 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028
H52 #15 C3 #5 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028
H52 #15 C4 #6 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H52 #15 C8 #9 3.090 0.031 0.183 -0.152 0.000 3.599 0.028
H52 #15 H42 #12 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022
H52 #15 H43 #13 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H53 #16 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061
H53 #16 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H53 #16 C4 #6 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H53 #16 C6 #8 2.875 0.171 0.411 -0.241 0.000 3.599 0.028
H53 #16 H42 #12 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
H61 #17 C2 #4 2.930 0.122 0.335 -0.214 0.000 3.599 0.028
H61 #17 C5 #7 2.819 0.236 0.510 -0.274 0.000 3.599 0.028
H61 #17 H31 #10 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022
H61 #17 H51 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H61 #17 H53 #16 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H62 #18 C2 #4 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
H62 #18 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H81 #19 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061
H82 #20 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037
H82 #20 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061
H82 #20 C2 #4 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H82 #20 C4 #6 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028
H82 #20 C5 #7 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H82 #20 H43 #13 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022
H82 #20 H52 #15 2.254 0.286 0.544 -0.257 0.000 2.970 0.022
H83 #21 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037
H83 #21 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061
C2G #22 C4 #6 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C2G #22 C5 #7 3.284 0.176 0.618 -0.442 0.000 3.938 0.068
C2G #22 C8 #9 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068
C2G #22 H41 #11 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028
C2G #22 H51 #14 3.109 0.024 0.170 -0.145 0.000 3.599 0.028
C2G #22 H61 #17 2.930 0.122 0.335 -0.214 0.000 3.599 0.028
C2G #22 H62 #18 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
C8G #23 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117
C8G #23 C2 #4 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068
C8G #23 H81 #19 2.627 0.615 1.045 -0.430 0.000 3.599 0.028
C8G #23 H82 #20 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
C8G #23 H83 #21 2.653 0.546 0.950 -0.404 0.000 3.599 0.028
C8G #23 C2G #22 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068
H62G #24 C2 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H62G #24 C4 #6 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028
H62G #24 C5 #7 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
H62G #24 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H62G #24 H42 #12 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022
H62G #24 H53 #16 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H62G #24 C2G #22 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
C4G #25 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117
C4G #25 N7 #3 4.013 -0.069 0.064 -0.133 0.000 3.984 0.070
C4G #25 C2 #4 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C4G #25 C6 #8 3.481 0.010 0.313 -0.303 0.000 3.938 0.068
C4G #25 H31 #10 2.622 0.629 1.065 -0.435 0.000 3.599 0.028
C4G #25 H62 #18 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028
C4G #25 C8G #23 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068
C5G #26 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117
C5G #26 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070
C5G #26 C2 #4 3.284 0.176 0.618 -0.442 0.000 3.938 0.068
C5G #26 C5 #7 3.518 -0.007 0.276 -0.283 0.000 3.938 0.068
C5G #26 C6 #8 3.083 0.573 1.237 -0.663 0.000 3.938 0.068
C5G #26 H31 #10 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
C5G #26 H51 #14 2.874 0.172 0.414 -0.242 0.000 3.599 0.028
C5G #26 H61 #17 2.819 0.236 0.510 -0.274 0.000 3.599 0.028
C5G #26 H62 #18 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
C5G #26 C8G #23 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068
H81G #27 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061
H81G #27 C8 #9 2.627 0.615 1.045 -0.430 0.000 3.599 0.028
H81G #27 H81 #19 2.403 0.105 0.275 -0.171 0.000 2.970 0.022
H81G #27 H83 #21 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H82G #28 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037
H82G #28 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061
H82G #28 C8 #9 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H82G #28 C2G #22 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H82G #28 C4G #25 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028
H82G #28 C5G #26 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H83G #29 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037
H83G #29 P1 #2 3.036 0.016 0.293 -0.278 0.000 3.449 0.061
H83G #29 C8 #9 2.653 0.546 0.950 -0.404 0.000 3.599 0.028
H83G #29 H81 #19 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H83G #29 H83 #21 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H41G #30 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037
H41G #30 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061
H41G #30 C2 #4 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028
H41G #30 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H41G #30 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H41G #30 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022
H41G #30 C5G #26 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H42G #31 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037
H42G #31 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061
H42G #31 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028
H42G #31 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H42G #31 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H42G #31 H62 #18 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022
H42G #31 C5G #26 2.690 0.458 0.827 -0.370 0.000 3.599 0.028
H43G #32 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037
H43G #32 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061
H43G #32 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028
H43G #32 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H43G #32 C8G #23 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028
H43G #32 C5G #26 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H43G #32 H82G #28 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022
H51G #33 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061
H51G #33 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028
H51G #33 C2 #4 3.109 0.024 0.170 -0.145 0.000 3.599 0.028
H51G #33 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H51G #33 C5 #7 2.874 0.172 0.414 -0.242 0.000 3.599 0.028
H51G #33 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H51G #33 H51 #14 2.011 1.080 1.614 -0.534 0.000 2.970 0.022
H51G #33 H61 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H51G #33 C8G #23 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H51G #33 C4G #25 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H52G #34 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061
H52G #34 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028
H52G #34 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028
H52G #34 C8G #23 3.089 0.031 0.183 -0.152 0.000 3.599 0.028
H52G #34 C4G #25 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H52G #34 H82G #28 2.254 0.286 0.544 -0.257 0.000 2.970 0.022
H52G #34 H42G #31 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022
H52G #34 H43G #32 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H53G #35 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061
H53G #35 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H53G #35 C6 #8 2.876 0.171 0.411 -0.241 0.000 3.599 0.028
H53G #35 H61 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H53G #35 H62 #18 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H53G #35 C4G #25 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H53G #35 H42G #31 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DADDAN
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 5
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O10 #1 6 O11 #2 7 O14 #3 7 O15 #4 6
N4 #5 8 C1 #6 2 C2 #7 2 C3 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 1 C11 #14 3 C12 #15 1 C13 #16 1
C14 #17 3 H2 #18 5 H7 #19 5 H8 #20 5
H31 #21 5 H32 #22 5 H51 #23 5 H52 #24 5
H61 #25 5 H62 #26 5 H91 #27 5 H92 #28 5
H121 #29 5 H122 #30 5 H131 #31 5 H132 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O10 #1 OC=O O11 #2 O=CO O14 #3 O=CO O15 #4 OC=O
N4 #5 NR C1 #6 C=C C2 #7 C=C C3 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 CR C11 #14 COO C12 #15 CR C13 #16 CR
C14 #17 COO H2 #18 HC H7 #19 HC H8 #20 HC
H31 #21 HC H32 #22 HC H51 #23 HC H52 #24 HC
H61 #25 HC H62 #26 HC H91 #27 HC H92 #28 HC
H121 #29 HC H122 #30 HC H131 #31 HC H132 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O10 #1 -0.430 O11 #2 -0.570 O14 #3 -0.570 O15 #4 -0.430
N4 #5 -0.810 C1 #6 -0.276 C2 #7 -0.288 C3 #8 0.408
C5 #9 0.270 C6 #10 0.000 C7 #11 0.280 C8 #12 0.408
C9 #13 0.418 C11 #14 0.659 C12 #15 0.061 C13 #16 0.061
C14 #17 0.659 H2 #18 0.150 H7 #19 0.000 H8 #20 0.000
H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000
H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000
H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O10 #1 0.000 O11 #2 0.000 O14 #3 0.000 O15 #4 0.000
N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
C14 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000
H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000
H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000
H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -14.11976
Bond Stretching 2.21981
Angle Bending 15.67251
Out-of-Plane Bending 0.25603
Stretch-Bend -0.35561
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -1.43152
Total Torsion -1.43152
Nonbonded
vdW Repulsion 54.44776
vdW Attraction -35.47554
Net vdW 18.97222
Electrostatic -49.45321
RMS gradient = 1.93E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O10 #1 C9 #13 6 1 0 1.431 1.418 0.013 0.056 5.047
O10 #1 C11 #14 6 3 0 1.361 1.355 0.006 0.016 5.801
O11 #2 C11 #14 7 3 0 1.222 1.222 0.000 0.000 12.950
O14 #3 C14 #17 7 3 0 1.222 1.222 0.000 0.000 12.950
O15 #4 C7 #11 6 1 0 1.441 1.418 0.023 0.180 5.047
O15 #4 C14 #17 6 3 0 1.357 1.355 0.002 0.002 5.801
N4 #5 C3 #8 8 1 0 1.475 1.451 0.024 0.199 5.084
N4 #5 C5 #9 8 1 0 1.469 1.451 0.018 0.110 5.084
N4 #5 C8 #12 8 1 0 1.499 1.451 0.048 0.765 5.084
C1 #6 C2 #7 2 2 0 1.338 1.333 0.005 0.016 9.505
C1 #6 C8 #12 2 1 0 1.498 1.482 0.016 0.078 4.539
C1 #6 C9 #13 2 1 0 1.493 1.482 0.011 0.040 4.539
C2 #7 C3 #8 2 1 0 1.489 1.482 0.007 0.016 4.539
C2 #7 H2 #18 2 5 0 1.081 1.083 -0.002 0.002 5.170
C3 #8 H31 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C3 #8 H32 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 C6 #10 1 1 0 1.520 1.508 0.012 0.042 4.258
C5 #9 H51 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H52 #24 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #10 C7 #11 1 1 0 1.519 1.508 0.011 0.038 4.258
C6 #10 H61 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #10 H62 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C8 #12 1 1 0 1.546 1.508 0.038 0.411 4.258
C7 #11 H7 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #12 H8 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C9 #13 H91 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #13 H92 #28 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #14 C12 #15 3 1 0 1.510 1.492 0.018 0.091 4.190
C12 #15 C13 #16 1 1 0 1.521 1.508 0.013 0.050 4.258
C12 #15 H121 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #15 H122 #30 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #16 C14 #17 1 3 0 1.507 1.492 0.015 0.063 4.190
C13 #16 H131 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #16 H132 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.2198
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C9 O10 #1 C11 1 6 3 0 116.066 108.055 8.011 1.226 0.923
C7 O15 #4 C14 1 6 3 0 116.302 108.055 8.247 1.297 0.923
C3 N4 #5 C5 1 8 1 0 112.579 107.018 5.561 0.710 1.090
C3 N4 #5 C8 1 8 1 0 107.230 107.018 0.212 0.001 1.090
C5 N4 #5 C8 1 8 1 0 107.019 107.018 0.001 0.000 1.090
C2 C1 #6 C8 2 2 1 0 109.930 122.141 -12.211 2.384 0.672
C2 C1 #6 C9 2 2 1 0 126.651 122.141 4.510 0.290 0.672
C8 C1 #6 C9 1 2 1 0 123.315 118.043 5.272 0.441 0.752
C1 C2 #7 C3 2 2 1 0 111.498 122.141 -10.643 1.793 0.672
C1 C2 #7 H2 2 2 5 0 125.282 121.004 4.278 0.208 0.535
C3 C2 #7 H2 1 2 5 0 123.203 120.108 3.095 0.092 0.446
N4 C3 #8 C2 8 1 2 0 105.767 111.553 -5.786 0.675 0.884
N4 C3 #8 H31 8 1 5 0 113.636 110.297 3.339 0.156 0.653
N4 C3 #8 H32 8 1 5 0 109.191 110.297 -1.106 0.018 0.653
C2 C3 #8 H31 2 1 5 0 110.436 110.292 0.144 0.000 0.632
C2 C3 #8 H32 2 1 5 0 109.851 110.292 -0.441 0.003 0.632
H31 C3 #8 H32 5 1 5 0 107.928 108.836 -0.908 0.009 0.516
N4 C5 #9 C6 8 1 1 0 104.095 108.290 -4.195 0.309 0.777
N4 C5 #9 H51 8 1 5 0 111.139 110.297 0.842 0.010 0.653
N4 C5 #9 H52 8 1 5 0 112.537 110.297 2.240 0.071 0.653
C6 C5 #9 H51 1 1 5 0 111.717 110.549 1.168 0.019 0.636
C6 C5 #9 H52 1 1 5 0 109.090 110.549 -1.459 0.030 0.636
H51 C5 #9 H52 5 1 5 0 108.256 108.836 -0.580 0.004 0.516
C5 C6 #10 C7 1 1 1 0 102.025 109.608 -7.583 1.130 0.851
C5 C6 #10 H61 1 1 5 0 110.409 110.549 -0.140 0.000 0.636
C5 C6 #10 H62 1 1 5 0 111.452 110.549 0.903 0.011 0.636
C7 C6 #10 H61 1 1 5 0 110.618 110.549 0.069 0.000 0.636
C7 C6 #10 H62 1 1 5 0 113.049 110.549 2.500 0.086 0.636
H61 C6 #10 H62 5 1 5 0 109.143 108.836 0.307 0.001 0.516
O15 C7 #11 C6 6 1 1 0 108.437 108.133 0.304 0.002 0.992
O15 C7 #11 C8 6 1 1 0 110.768 108.133 2.635 0.148 0.992
O15 C7 #11 H7 6 1 5 0 111.873 108.577 3.296 0.182 0.781
C6 C7 #11 C8 1 1 1 0 102.888 109.608 -6.720 0.882 0.851
C6 C7 #11 H7 1 1 5 0 111.965 110.549 1.416 0.028 0.636
C8 C7 #11 H7 1 1 5 0 110.550 110.549 0.001 0.000 0.636
N4 C8 #12 C1 8 1 2 0 105.570 111.553 -5.983 0.723 0.884
N4 C8 #12 C7 8 1 1 0 106.055 108.290 -2.235 0.086 0.777
N4 C8 #12 H8 8 1 5 0 106.475 110.297 -3.822 0.215 0.653
C1 C8 #12 C7 2 1 1 0 119.248 109.445 9.803 1.444 0.736
C1 C8 #12 H8 2 1 5 0 109.641 110.292 -0.651 0.006 0.632
C7 C8 #12 H8 1 1 5 0 109.045 110.549 -1.504 0.032 0.636
O10 C9 #13 C1 6 1 2 0 110.633 108.699 1.934 0.087 1.074
O10 C9 #13 H91 6 1 5 0 111.249 108.577 2.672 0.120 0.781
O10 C9 #13 H92 6 1 5 0 107.070 108.577 -1.507 0.039 0.781
C1 C9 #13 H91 2 1 5 0 112.171 110.292 1.879 0.048 0.632
C1 C9 #13 H92 2 1 5 0 109.145 110.292 -1.147 0.018 0.632
H91 C9 #13 H92 5 1 5 0 106.332 108.836 -2.504 0.072 0.516
O10 C11 #14 O11 6 3 7 0 126.134 124.425 1.709 0.073 1.155
O10 C11 #14 C12 6 3 1 0 109.846 109.716 0.130 0.000 1.043
O11 C11 #14 C12 7 3 1 0 123.960 124.410 -0.450 0.004 0.938
C11 C12 #15 C13 3 1 1 0 110.640 107.517 3.123 0.162 0.777
C11 C12 #15 H121 3 1 5 0 107.829 108.385 -0.556 0.004 0.650
C11 C12 #15 H122 3 1 5 0 109.189 108.385 0.804 0.009 0.650
C13 C12 #15 H121 1 1 5 0 110.344 110.549 -0.205 0.001 0.636
C13 C12 #15 H122 1 1 5 0 112.004 110.549 1.455 0.029 0.636
H121 C12 #15 H122 5 1 5 0 106.672 108.836 -2.164 0.054 0.516
C12 C13 #16 C14 1 1 3 0 109.692 107.517 2.175 0.079 0.777
C12 C13 #16 H131 1 1 5 0 111.940 110.549 1.391 0.027 0.636
C12 C13 #16 H132 1 1 5 0 110.693 110.549 0.144 0.000 0.636
C14 C13 #16 H131 3 1 5 0 109.548 108.385 1.163 0.019 0.650
C14 C13 #16 H132 3 1 5 0 107.975 108.385 -0.410 0.002 0.650
H131 C13 #16 H132 5 1 5 0 106.879 108.836 -1.957 0.044 0.516
O14 C14 #17 O15 7 3 6 0 125.935 124.425 1.510 0.057 1.155
O14 C14 #17 C13 7 3 1 0 124.299 124.410 -0.111 0.000 0.938
O15 C14 #17 C13 6 3 1 0 109.572 109.716 -0.144 0.000 1.043
TOTAL ANGLE STRAIN ENERGY = 15.6725
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C9 O10 #1 C11 1 6 3 0 116.066 8.011 0.013 -0.039 -0.153
C11 O10 #1 C9 3 6 1 0 116.066 8.011 0.006 0.032 0.252
C7 O15 #4 C14 1 6 3 0 116.302 8.247 0.023 -0.072 -0.153
C14 O15 #4 C7 3 6 1 0 116.302 8.247 0.002 0.013 0.252
C3 N4 #5 C5 1 8 1 0 112.579 5.561 0.024 0.104 0.312
C5 N4 #5 C3 1 8 1 0 112.579 5.561 0.018 0.077 0.312
C3 N4 #5 C8 1 8 1 0 107.230 0.212 0.024 0.004 0.312
C8 N4 #5 C3 1 8 1 0 107.230 0.212 0.048 0.008 0.312
C5 N4 #5 C8 1 8 1 0 107.019 0.001 0.018 0.000 0.312
C8 N4 #5 C5 1 8 1 0 107.019 0.001 0.048 0.000 0.312
C2 C1 #6 C8 2 2 1 0 109.930 -12.211 0.005 -0.031 0.207
C8 C1 #6 C2 1 2 2 0 109.930 -12.211 0.016 -0.098 0.203
C2 C1 #6 C9 2 2 1 0 126.651 4.510 0.005 0.011 0.207
C9 C1 #6 C2 1 2 2 0 126.651 4.510 0.011 0.026 0.203
C8 C1 #6 C9 1 2 1 0 123.315 5.272 0.016 0.052 0.250
C9 C1 #6 C8 1 2 1 0 123.315 5.272 0.011 0.037 0.250
C1 C2 #7 C3 2 2 1 0 111.498 -10.643 0.005 -0.027 0.207
C3 C2 #7 C1 1 2 2 0 111.498 -10.643 0.007 -0.038 0.203
C1 C2 #7 H2 2 2 5 0 125.282 4.278 0.005 0.011 0.207
H2 C2 #7 C1 5 2 2 0 125.282 4.278 -0.002 -0.003 0.157
C3 C2 #7 H2 1 2 5 0 123.203 3.095 0.007 0.012 0.215
H2 C2 #7 C3 5 2 1 0 123.203 3.095 -0.002 -0.002 0.128
N4 C3 #8 C2 8 1 2 0 105.767 -5.786 0.024 -0.126 0.363
C2 C3 #8 N4 2 1 8 0 105.767 -5.786 0.007 -0.022 0.214
N4 C3 #8 H31 8 1 5 0 113.636 3.339 0.024 0.072 0.358
H31 C3 #8 N4 5 1 8 0 113.636 3.339 0.003 0.001 0.027
N4 C3 #8 H32 8 1 5 0 109.191 -1.106 0.024 -0.024 0.358
H32 C3 #8 N4 5 1 8 0 109.191 -1.106 0.002 0.000 0.027
C2 C3 #8 H31 2 1 5 0 110.436 0.144 0.007 0.001 0.234
H31 C3 #8 C2 5 1 2 0 110.436 0.144 0.003 0.000 0.088
C2 C3 #8 H32 2 1 5 0 109.851 -0.441 0.007 -0.002 0.234
H32 C3 #8 C2 5 1 2 0 109.851 -0.441 0.002 0.000 0.088
H31 C3 #8 H32 5 1 5 0 107.928 -0.908 0.003 -0.001 0.115
H32 C3 #8 H31 5 1 5 0 107.928 -0.908 0.002 -0.001 0.115
N4 C5 #9 C6 8 1 1 0 104.095 -4.195 0.018 -0.052 0.282
C6 C5 #9 N4 1 1 8 0 104.095 -4.195 0.012 -0.017 0.136
N4 C5 #9 H51 8 1 5 0 111.139 0.842 0.018 0.013 0.358
H51 C5 #9 N4 5 1 8 0 111.139 0.842 0.001 0.000 0.027
N4 C5 #9 H52 8 1 5 0 112.537 2.240 0.018 0.035 0.358
H52 C5 #9 N4 5 1 8 0 112.537 2.240 0.005 0.001 0.027
C6 C5 #9 H51 1 1 5 0 111.717 1.168 0.012 0.008 0.227
H51 C5 #9 C6 5 1 1 0 111.717 1.168 0.001 0.000 0.070
C6 C5 #9 H52 1 1 5 0 109.090 -1.459 0.012 -0.010 0.227
H52 C5 #9 C6 5 1 1 0 109.090 -1.459 0.005 -0.001 0.070
H51 C5 #9 H52 5 1 5 0 108.256 -0.580 0.001 0.000 0.115
H52 C5 #9 H51 5 1 5 0 108.256 -0.580 0.005 -0.001 0.115
C5 C6 #10 C7 1 1 1 0 102.025 -7.583 0.012 -0.046 0.206
C7 C6 #10 C5 1 1 1 0 102.025 -7.583 0.011 -0.044 0.206
C5 C6 #10 H61 1 1 5 0 110.409 -0.140 0.012 -0.001 0.227
H61 C6 #10 C5 5 1 1 0 110.409 -0.140 0.003 0.000 0.070
C5 C6 #10 H62 1 1 5 0 111.452 0.903 0.012 0.006 0.227
H62 C6 #10 C5 5 1 1 0 111.452 0.903 0.001 0.000 0.070
C7 C6 #10 H61 1 1 5 0 110.618 0.069 0.011 0.000 0.227
H61 C6 #10 C7 5 1 1 0 110.618 0.069 0.003 0.000 0.070
C7 C6 #10 H62 1 1 5 0 113.049 2.500 0.011 0.016 0.227
H62 C6 #10 C7 5 1 1 0 113.049 2.500 0.001 0.001 0.070
H61 C6 #10 H62 5 1 5 0 109.143 0.307 0.003 0.000 0.115
H62 C6 #10 H61 5 1 5 0 109.143 0.307 0.001 0.000 0.115
O15 C7 #11 C6 6 1 1 0 108.437 0.304 0.023 0.007 0.417
C6 C7 #11 O15 1 1 6 0 108.437 0.304 0.011 0.001 0.173
O15 C7 #11 C8 6 1 1 0 110.768 2.635 0.023 0.063 0.417
C8 C7 #11 O15 1 1 6 0 110.768 2.635 0.038 0.044 0.173
O15 C7 #11 H7 6 1 5 0 111.873 3.296 0.023 0.082 0.436
H7 C7 #11 O15 5 1 6 0 111.873 3.296 0.003 0.000 0.013
C6 C7 #11 C8 1 1 1 0 102.888 -6.720 0.011 -0.039 0.206
C8 C7 #11 C6 1 1 1 0 102.888 -6.720 0.038 -0.132 0.206
C6 C7 #11 H7 1 1 5 0 111.965 1.416 0.011 0.009 0.227
H7 C7 #11 C6 5 1 1 0 111.965 1.416 0.003 0.001 0.070
C8 C7 #11 H7 1 1 5 0 110.550 0.001 0.038 0.000 0.227
H7 C7 #11 C8 5 1 1 0 110.550 0.001 0.003 0.000 0.070
N4 C8 #12 C1 8 1 2 0 105.570 -5.983 0.048 -0.262 0.363
C1 C8 #12 N4 2 1 8 0 105.570 -5.983 0.016 -0.050 0.214
N4 C8 #12 C7 8 1 1 0 106.055 -2.235 0.048 -0.076 0.282
C7 C8 #12 N4 1 1 8 0 106.055 -2.235 0.038 -0.029 0.136
N4 C8 #12 H8 8 1 5 0 106.475 -3.822 0.048 -0.165 0.358
H8 C8 #12 N4 5 1 8 0 106.475 -3.822 0.005 -0.001 0.027
C1 C8 #12 C7 2 1 1 0 119.248 9.803 0.016 0.076 0.197
C7 C8 #12 C1 1 1 2 0 119.248 9.803 0.038 0.127 0.136
C1 C8 #12 H8 2 1 5 0 109.641 -0.651 0.016 -0.006 0.234
H8 C8 #12 C1 5 1 2 0 109.641 -0.651 0.005 -0.001 0.088
C7 C8 #12 H8 1 1 5 0 109.045 -1.504 0.038 -0.033 0.227
H8 C8 #12 C7 5 1 1 0 109.045 -1.504 0.005 -0.001 0.070
O10 C9 #13 C1 6 1 2 0 110.633 1.934 0.013 0.024 0.387
C1 C9 #13 O10 2 1 6 0 110.633 1.934 0.011 0.010 0.183
O10 C9 #13 H91 6 1 5 0 111.249 2.672 0.013 0.037 0.436
H91 C9 #13 O10 5 1 6 0 111.249 2.672 0.004 0.000 0.013
O10 C9 #13 H92 6 1 5 0 107.070 -1.507 0.013 -0.021 0.436
H92 C9 #13 O10 5 1 6 0 107.070 -1.507 0.003 0.000 0.013
C1 C9 #13 H91 2 1 5 0 112.171 1.879 0.011 0.012 0.234
H91 C9 #13 C1 5 1 2 0 112.171 1.879 0.004 0.002 0.088
C1 C9 #13 H92 2 1 5 0 109.145 -1.147 0.011 -0.008 0.234
H92 C9 #13 C1 5 1 2 0 109.145 -1.147 0.003 -0.001 0.088
H91 C9 #13 H92 5 1 5 0 106.332 -2.504 0.004 -0.003 0.115
H92 C9 #13 H91 5 1 5 0 106.332 -2.504 0.003 -0.002 0.115
O10 C11 #14 O11 6 3 7 0 126.134 1.709 0.006 0.013 0.494
O11 C11 #14 O10 7 3 6 0 126.134 1.709 0.000 0.001 0.578
O10 C11 #14 C12 6 3 1 0 109.846 0.130 0.006 0.002 0.732
C12 C11 #14 O10 1 3 6 0 109.846 0.130 0.018 0.002 0.338
O11 C11 #14 C12 7 3 1 0 123.960 -0.450 0.000 0.000 0.856
C12 C11 #14 O11 1 3 7 0 123.960 -0.450 0.018 -0.003 0.154
C11 C12 #15 C13 3 1 1 0 110.640 3.123 0.018 0.013 0.092
C13 C12 #15 C11 1 1 3 0 110.640 3.123 0.013 0.022 0.211
C11 C12 #15 H121 3 1 5 0 107.829 -0.556 0.018 -0.004 0.157
H121 C12 #15 C11 5 1 3 0 107.829 -0.556 0.003 0.000 0.115
C11 C12 #15 H122 3 1 5 0 109.189 0.804 0.018 0.006 0.157
H122 C12 #15 C11 5 1 3 0 109.189 0.804 0.003 0.001 0.115
C13 C12 #15 H121 1 1 5 0 110.344 -0.205 0.013 -0.002 0.227
H121 C12 #15 C13 5 1 1 0 110.344 -0.205 0.003 0.000 0.070
C13 C12 #15 H122 1 1 5 0 112.004 1.455 0.013 0.011 0.227
H122 C12 #15 C13 5 1 1 0 112.004 1.455 0.003 0.001 0.070
H121 C12 #15 H122 5 1 5 0 106.672 -2.164 0.003 -0.002 0.115
H122 C12 #15 H121 5 1 5 0 106.672 -2.164 0.003 -0.002 0.115
C12 C13 #16 C14 1 1 3 0 109.692 2.175 0.013 0.015 0.211
C14 C13 #16 C12 3 1 1 0 109.692 2.175 0.015 0.007 0.092
C12 C13 #16 H131 1 1 5 0 111.940 1.391 0.013 0.010 0.227
H131 C13 #16 C12 5 1 1 0 111.940 1.391 0.003 0.001 0.070
C12 C13 #16 H132 1 1 5 0 110.693 0.144 0.013 0.001 0.227
H132 C13 #16 C12 5 1 1 0 110.693 0.144 0.002 0.000 0.070
C14 C13 #16 H131 3 1 5 0 109.548 1.163 0.015 0.007 0.157
H131 C13 #16 C14 5 1 3 0 109.548 1.163 0.003 0.001 0.115
C14 C13 #16 H132 3 1 5 0 107.975 -0.410 0.015 -0.002 0.157
H132 C13 #16 C14 5 1 3 0 107.975 -0.410 0.002 0.000 0.115
H131 C13 #16 H132 5 1 5 0 106.879 -1.957 0.003 -0.002 0.115
H132 C13 #16 H131 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115
O14 C14 #17 O15 7 3 6 0 125.935 1.510 0.000 0.000 0.578
O15 C14 #17 O14 6 3 7 0 125.935 1.510 0.002 0.005 0.494
O14 C14 #17 C13 7 3 1 0 124.299 -0.111 0.000 0.000 0.856
C13 C14 #17 O14 1 3 7 0 124.299 -0.111 0.015 -0.001 0.154
O15 C14 #17 C13 6 3 1 0 109.572 -0.144 0.002 -0.001 0.732
C13 C14 #17 O15 1 3 6 0 109.572 -0.144 0.015 -0.002 0.338
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3556
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N4 C5 C8 #12 1 8 1 1 -57.957 0.000 0.000
C3 N4 C8 C5 #9 1 8 1 1 55.030 0.000 0.000
C5 N4 C8 C3 #8 1 8 1 1 -54.937 0.000 0.000
C2 C1 C8 C9 #13 2 2 1 1 2.917 0.006 0.030
C2 C1 C9 C8 #12 2 2 1 1 -3.418 0.008 0.030
C8 C1 C9 C2 #7 1 2 1 2 3.282 0.007 0.030
C1 C2 C3 H2 #18 2 2 1 5 -1.188 0.000 0.013
C1 C2 H2 C3 #8 2 2 5 1 1.355 0.001 0.013
C3 C2 H2 C1 #6 1 2 5 2 -1.322 0.000 0.013
O10 C11 O11 C12 #15 6 3 7 1 2.590 0.021 0.141
O10 C11 C12 O11 #2 6 3 1 7 -2.223 0.015 0.141
O11 C11 C12 O10 #1 7 3 1 6 2.522 0.020 0.141
O14 C14 O15 C13 #16 7 3 6 1 -4.627 0.066 0.141
O14 C14 C13 O15 #4 7 3 1 6 4.535 0.064 0.141
O15 C14 C13 O14 #3 6 3 1 7 -3.975 0.049 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2560
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O10 C9 #13 C1 #6 C2 6 1 2 2 0 -122.709 -0.654 0.425 0.168 -0.875
O10 C9 #13 C1 #6 C8 6 1 2 1 0 61.383 -0.345 -0.467 0.000 0.490
O10 C11 #14 C12 #15 C13 6 3 1 1 0 85.444 -0.317 -0.117 -0.333 0.202
O10 C11 #14 C12 #15 H121 6 3 1 5 0 -153.800 0.011 0.000 -0.624 0.330
O10 C11 #14 C12 #15 H122 6 3 1 5 0 -38.267 -0.144 0.000 -0.624 0.330
O11 C11 #14 O10 #1 C9 7 3 6 1 0 6.986 -0.118 0.682 7.184 -0.935
O11 C11 #14 C12 #15 C13 7 3 1 1 0 -91.875 0.716 0.825 0.139 0.325
O11 C11 #14 C12 #15 H121 7 3 1 5 0 28.881 0.453 0.659 -1.407 0.308
O11 C11 #14 C12 #15 H122 7 3 1 5 0 144.414 -0.217 0.659 -1.407 0.308
O14 C14 #17 O15 #4 C7 7 3 6 1 0 13.975 0.276 0.682 7.184 -0.935
O14 C14 #17 C13 #16 C12 7 3 1 1 0 -85.740 0.708 0.825 0.139 0.325
O14 C14 #17 C13 #16 H131 7 3 1 5 0 151.016 -0.143 0.659 -1.407 0.308
O14 C14 #17 C13 #16 H132 7 3 1 5 0 34.969 0.252 0.659 -1.407 0.308
O15 C7 #11 C6 #10 C5 6 1 1 1 0 -79.655 1.410 -0.688 1.757 0.477
O15 C7 #11 C6 #10 H61 6 1 1 5 0 162.888 0.131 -0.654 1.072 0.279
O15 C7 #11 C6 #10 H62 6 1 1 5 0 40.146 -0.063 -0.654 1.072 0.279
O15 C7 #11 C8 #12 N4 6 1 1 8 0 95.422 0.192 0.000 0.000 0.300
O15 C7 #11 C8 #12 C1 6 1 1 2 0 -23.347 0.201 0.000 0.000 0.300
O15 C7 #11 C8 #12 H8 6 1 1 5 0 -150.277 0.358 -0.654 1.072 0.279
O15 C14 #17 C13 #16 C12 6 3 1 1 0 89.446 -0.294 -0.117 -0.333 0.202
O15 C14 #17 C13 #16 H131 6 3 1 5 0 -33.797 -0.061 0.000 -0.624 0.330
O15 C14 #17 C13 #16 H132 6 3 1 5 0 -149.844 0.009 0.000 -0.624 0.330
N4 C3 #8 C2 #7 C1 8 1 2 2 5 0.078 -0.650 0.000 0.000 -0.650
N4 C3 #8 C2 #7 H2 8 1 2 5 0 -178.502 0.001 0.000 0.204 0.464
N4 C5 #9 C6 #10 C7 8 1 1 1 5 -42.286 -0.007 0.000 -0.158 0.323
N4 C5 #9 C6 #10 H61 8 1 1 5 0 75.321 -1.571 -0.744 -1.235 0.337
N4 C5 #9 C6 #10 H62 8 1 1 5 0 -163.204 -0.058 -0.744 -1.235 0.337
N4 C8 #12 C1 #6 C2 8 1 2 2 5 -0.610 -0.650 0.000 0.000 -0.650
N4 C8 #12 C1 #6 C9 8 1 2 1 0 175.899 0.008 -0.504 0.371 0.557
N4 C8 #12 C7 #11 C6 8 1 1 1 5 -20.284 0.221 0.000 -0.158 0.323
N4 C8 #12 C7 #11 H7 8 1 1 5 0 -139.990 -0.345 -0.744 -1.235 0.337
C1 C2 #7 C3 #8 H31 2 2 1 5 0 -123.275 -0.705 0.501 -0.410 -0.535
C1 C2 #7 C3 #8 H32 2 2 1 5 0 117.794 -0.720 0.501 -0.410 -0.535
C1 C8 #12 N4 #5 C3 2 1 8 1 5 0.639 0.297 0.000 0.000 0.297
C1 C8 #12 N4 #5 C5 2 1 8 1 0 121.660 0.282 0.000 -0.300 0.500
C1 C8 #12 C7 #11 C6 2 1 1 1 0 -139.052 0.602 -0.295 0.438 0.584
C1 C8 #12 C7 #11 H7 2 1 1 5 0 101.242 -0.154 0.321 -0.411 0.144
C1 C9 #13 O10 #1 C11 2 1 6 3 0 88.779 0.094 0.000 0.000 0.200
C2 C1 #6 C8 #12 C7 2 2 1 1 0 118.407 -0.546 -0.494 0.274 -0.630
C2 C1 #6 C8 #12 H8 2 2 1 5 0 -114.942 -0.718 0.501 -0.410 -0.535
C2 C1 #6 C9 #13 H91 2 2 1 5 0 2.154 -0.033 0.501 -0.410 -0.535
C2 C1 #6 C9 #13 H92 2 2 1 5 0 119.728 -0.718 0.501 -0.410 -0.535
C2 C3 #8 N4 #5 C5 2 1 8 1 0 -117.896 0.264 0.000 -0.300 0.500
C2 C3 #8 N4 #5 C8 2 1 8 1 5 -0.454 0.297 0.000 0.000 0.297
C3 N4 #5 C5 #9 C6 1 8 1 1 0 147.345 0.349 -0.439 0.786 0.272
C3 N4 #5 C5 #9 H51 1 8 1 5 0 -92.249 0.118 0.393 -0.385 0.562
C3 N4 #5 C5 #9 H52 1 8 1 5 0 29.358 0.566 0.393 -0.385 0.562
C3 N4 #5 C8 #12 C7 1 8 1 1 0 -126.804 0.679 -0.439 0.786 0.272
C3 N4 #5 C8 #12 H8 1 8 1 5 0 117.144 0.361 0.393 -0.385 0.562
C3 C2 #7 C1 #6 C8 1 2 2 1 5 0.338 0.000 0.000 12.000 0.000
C3 C2 #7 C1 #6 C9 1 2 2 1 0 -176.025 0.057 -0.403 12.000 0.000
C5 N4 #5 C3 #8 H31 1 8 1 5 0 3.410 0.949 0.393 -0.385 0.562
C5 N4 #5 C3 #8 H32 1 8 1 5 0 123.947 0.378 0.393 -0.385 0.562
C5 N4 #5 C8 #12 C7 1 8 1 1 5 -5.784 0.754 0.115 -0.390 0.658
C5 N4 #5 C8 #12 H8 1 8 1 5 0 -121.836 0.376 0.393 -0.385 0.562
C5 C6 #10 C7 #11 C8 1 1 1 1 5 37.713 0.266 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H7 1 1 1 5 0 156.434 0.014 0.639 -0.630 0.264
C6 C5 #9 N4 #5 C8 1 1 8 1 5 29.779 0.344 0.115 -0.390 0.658
C6 C7 #11 O15 #4 C14 1 1 6 3 0 -106.594 0.087 -0.547 0.000 0.320
C6 C7 #11 C8 #12 H8 1 1 1 5 0 94.017 -0.170 0.639 -0.630 0.264
C7 O15 #4 C14 #17 C13 1 6 3 1 0 -161.113 0.623 -1.244 5.482 0.365
C7 C6 #10 C5 #9 H51 1 1 1 5 0 -162.302 0.010 0.639 -0.630 0.264
C7 C6 #10 C5 #9 H52 1 1 1 5 0 78.050 -0.163 0.639 -0.630 0.264
C7 C8 #12 C1 #6 C9 1 1 2 1 0 -65.084 0.546 0.419 0.296 0.282
C8 N4 #5 C3 #8 H31 1 8 1 5 0 120.851 0.374 0.393 -0.385 0.562
C8 N4 #5 C3 #8 H32 1 8 1 5 0 -118.612 0.367 0.393 -0.385 0.562
C8 N4 #5 C5 #9 H51 1 8 1 5 0 150.185 0.209 0.393 -0.385 0.562
C8 N4 #5 C5 #9 H52 1 8 1 5 0 -88.208 0.073 0.393 -0.385 0.562
C8 C1 #6 C2 #7 H2 1 2 2 5 0 178.882 0.005 0.000 12.000 0.000
C8 C1 #6 C9 #13 H91 1 2 1 5 0 -173.754 0.004 0.000 -0.184 0.220
C8 C1 #6 C9 #13 H92 1 2 1 5 0 -56.180 -0.125 0.000 -0.184 0.220
C8 C7 #11 O15 #4 C14 1 1 6 3 0 141.204 0.171 -0.547 0.000 0.320
C8 C7 #11 C6 #10 H61 1 1 1 5 0 -79.744 -0.169 0.639 -0.630 0.264
C8 C7 #11 C6 #10 H62 1 1 1 5 0 157.515 0.014 0.639 -0.630 0.264
C9 O10 #1 C11 #14 C12 1 6 3 1 0 -170.261 0.171 -1.244 5.482 0.365
C9 C1 #6 C2 #7 H2 1 2 2 5 0 2.519 0.023 0.000 12.000 0.000
C9 C1 #6 C8 #12 H8 1 2 1 5 0 61.567 -0.142 0.000 -0.184 0.220
C11 O10 #1 C9 #13 H91 3 6 1 5 0 -36.606 0.415 0.572 0.000 -0.304
C11 O10 #1 C9 #13 H92 3 6 1 5 0 -152.392 -0.100 0.572 0.000 -0.304
C11 C12 #15 C13 #16 C14 3 1 1 3 0 -68.504 0.247 0.443 0.000 -1.140
C11 C12 #15 C13 #16 H131 3 1 1 5 0 53.319 -0.167 -0.256 0.058 0.000
C11 C12 #15 C13 #16 H132 3 1 1 5 0 172.447 0.000 -0.256 0.058 0.000
C14 O15 #4 C7 #11 H7 3 6 1 5 0 17.372 0.314 0.572 0.000 -0.304
C14 C13 #16 C12 #15 H121 3 1 1 5 0 172.247 0.000 -0.256 0.058 0.000
C14 C13 #16 C12 #15 H122 3 1 1 5 0 53.571 -0.166 -0.256 0.058 0.000
H2 C2 #7 C3 #8 H31 5 2 1 5 0 58.146 -0.564 -0.523 -0.228 0.208
H2 C2 #7 C3 #8 H32 5 2 1 5 0 -60.786 -0.563 -0.523 -0.228 0.208
H7 C7 #11 C6 #10 H61 5 1 1 5 0 38.977 -0.210 0.284 -1.386 0.314
H7 C7 #11 C6 #10 H62 5 1 1 5 0 -83.764 -1.106 0.284 -1.386 0.314
H7 C7 #11 C8 #12 H8 5 1 1 5 0 -25.689 0.202 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H61 5 1 1 5 0 -44.695 -0.395 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H62 5 1 1 5 0 76.780 -1.082 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H61 5 1 1 5 0 -164.343 -0.046 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H62 5 1 1 5 0 -42.868 -0.336 0.284 -1.386 0.314
H121 C12 #15 C13 #16 H131 5 1 1 5 0 -65.930 -0.948 0.284 -1.386 0.314
H121 C12 #15 C13 #16 H132 5 1 1 5 0 53.198 -0.652 0.284 -1.386 0.314
H122 C12 #15 C13 #16 H131 5 1 1 5 0 175.394 -0.004 0.284 -1.386 0.314
H122 C12 #15 C13 #16 H132 5 1 1 5 0 -65.478 -0.940 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.4315
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.481 18.972 54.448 -35.476 -49.453 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O14 #3 O10 #1 3.615 -0.074 0.055 -0.129 22.205 3.526 0.076
O15 #4 O10 #1 2.770 0.702 1.475 -0.773 21.771 3.558 0.076
O15 #4 O11 #2 3.743 -0.068 0.035 -0.103 21.456 3.526 0.076
N4 #5 O15 #4 3.219 0.144 0.567 -0.423 26.532 3.827 0.069
C1 #6 O11 #2 3.380 0.055 0.372 -0.317 15.253 3.916 0.061
C1 #6 O15 #4 2.840 1.574 2.607 -1.033 10.242 3.936 0.063
C2 #7 O10 #1 3.509 -0.004 0.261 -0.265 8.672 3.936 0.063
C2 #7 O11 #2 3.733 -0.055 0.112 -0.166 14.421 3.916 0.061
C2 #7 O15 #4 3.584 -0.029 0.202 -0.231 11.325 3.936 0.063
C3 #8 O15 #4 3.835 -0.067 0.055 -0.122 -15.004 3.771 0.068
C5 #9 O15 #4 2.933 0.636 1.330 -0.694 -9.695 3.771 0.068
C5 #9 C1 #6 3.408 0.161 0.587 -0.425 -5.375 4.075 0.067
C5 #9 C2 #7 3.418 0.150 0.568 -0.418 -5.589 4.075 0.067
C6 #10 O14 #3 3.535 -0.056 0.139 -0.195 0.000 3.747 0.067
C6 #10 C1 #6 3.698 -0.027 0.224 -0.251 0.000 4.075 0.067
C6 #10 C2 #7 4.210 -0.064 0.044 -0.107 0.000 4.075 0.067
C6 #10 C3 #8 3.632 -0.043 0.187 -0.230 0.000 3.938 0.068
C7 #11 O10 #1 3.167 0.147 0.569 -0.422 -12.426 3.771 0.068
C7 #11 O14 #3 2.744 1.404 2.403 -0.999 -14.229 3.747 0.067
C7 #11 C2 #7 3.515 0.062 0.410 -0.348 -5.638 4.075 0.067
C7 #11 C3 #8 3.505 -0.001 0.288 -0.290 8.007 3.938 0.068
C8 #12 O10 #1 3.115 0.218 0.687 -0.470 -13.811 3.771 0.068
C8 #12 O14 #3 4.140 -0.051 0.018 -0.069 -18.438 3.747 0.067
C9 #13 O11 #2 2.730 1.488 2.518 -1.031 -21.352 3.747 0.067
C9 #13 O15 #4 3.364 -0.005 0.281 -0.286 -17.491 3.771 0.068
C9 #13 N4 #5 3.826 -0.065 0.117 -0.182 -21.768 3.984 0.070
C9 #13 C3 #8 3.790 -0.064 0.110 -0.174 11.071 3.938 0.068
C9 #13 C7 #11 3.377 0.079 0.448 -0.369 8.510 3.938 0.068
C11 #14 O14 #3 3.909 -0.063 0.042 -0.105 -31.510 3.776 0.066
C11 #14 O15 #4 3.014 0.461 1.064 -0.603 -30.715 3.799 0.067
C11 #14 C1 #6 3.147 0.747 1.485 -0.738 -14.190 4.095 0.067
C11 #14 C2 #7 3.897 -0.060 0.125 -0.185 -15.980 4.095 0.067
C11 #14 C7 #11 3.911 -0.068 0.080 -0.147 15.468 3.961 0.068
C11 #14 C8 #12 4.017 -0.067 0.057 -0.124 21.964 3.961 0.068
C12 #15 O14 #3 3.192 0.097 0.475 -0.378 -2.671 3.747 0.067
C12 #15 O15 #4 3.126 0.202 0.662 -0.460 -2.057 3.771 0.068
C12 #15 C1 #6 4.326 -0.059 0.031 -0.090 -1.279 4.075 0.067
C12 #15 C7 #11 4.230 -0.058 0.027 -0.085 1.325 3.938 0.068
C12 #15 C9 #13 3.678 -0.052 0.160 -0.212 1.704 3.938 0.068
C13 #16 O10 #1 3.109 0.227 0.703 -0.476 -2.068 3.771 0.068
C13 #16 O11 #2 3.255 0.045 0.378 -0.333 -2.620 3.747 0.067
C13 #16 C1 #6 4.457 -0.053 0.021 -0.074 -1.242 4.075 0.067
C13 #16 C7 #11 3.661 -0.049 0.169 -0.218 1.146 3.938 0.068
C13 #16 C9 #13 4.303 -0.054 0.021 -0.076 1.946 3.938 0.068
C14 #17 O10 #1 2.960 0.610 1.287 -0.677 -31.257 3.799 0.067
C14 #17 O11 #2 3.972 -0.060 0.034 -0.094 -31.012 3.776 0.066
C14 #17 N4 #5 4.528 -0.048 0.014 -0.063 -38.720 4.006 0.070
C14 #17 C1 #6 3.914 -0.061 0.119 -0.180 -15.258 4.095 0.067
C14 #17 C5 #9 4.153 -0.063 0.037 -0.099 14.057 3.961 0.068
C14 #17 C6 #10 3.305 0.173 0.613 -0.440 0.000 3.961 0.068
C14 #17 C8 #12 3.609 -0.031 0.217 -0.249 18.311 3.961 0.068
C14 #17 C9 #13 4.009 -0.067 0.058 -0.125 22.547 3.961 0.068
C14 #17 C11 #14 3.016 0.931 1.753 -0.822 35.275 3.984 0.068
H2 #18 O11 #2 3.565 -0.030 0.012 -0.042 -7.853 3.280 0.036
H2 #18 N4 #5 3.400 -0.019 0.072 -0.091 -8.772 3.667 0.028
H2 #18 C8 #12 3.370 -0.022 0.064 -0.086 4.458 3.599 0.028
H2 #18 C9 #13 2.871 0.175 0.418 -0.243 5.348 3.599 0.028
H7 #19 O10 #1 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035
H7 #19 O14 #3 2.379 0.854 1.431 -0.577 0.000 3.280 0.036
H7 #19 N4 #5 3.300 -0.007 0.103 -0.110 0.000 3.667 0.028
H7 #19 C1 #6 3.221 0.040 0.182 -0.142 0.000 3.793 0.025
H7 #19 C5 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
H7 #19 C9 #13 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028
H7 #19 C13 #16 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H7 #19 C14 #17 2.482 1.257 1.899 -0.642 0.000 3.633 0.027
H8 #20 O10 #1 3.546 -0.031 0.015 -0.046 0.000 3.325 0.035
H8 #20 O15 #4 3.339 -0.035 0.033 -0.069 0.000 3.325 0.035
H8 #20 C2 #7 3.023 0.155 0.369 -0.214 0.000 3.793 0.025
H8 #20 C3 #8 3.081 0.035 0.189 -0.154 0.000 3.599 0.028
H8 #20 C5 #9 3.108 0.025 0.171 -0.146 0.000 3.599 0.028
H8 #20 C6 #10 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H8 #20 C9 #13 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H8 #20 H7 #19 2.334 0.172 0.377 -0.206 0.000 2.970 0.022
H31 #21 C1 #6 3.096 0.101 0.285 -0.184 0.000 3.793 0.025
H31 #21 C5 #9 2.504 1.060 1.644 -0.584 0.000 3.599 0.028
H31 #21 C6 #10 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028
H31 #21 C8 #12 3.177 0.005 0.132 -0.127 0.000 3.599 0.028
H31 #21 H2 #18 2.638 0.001 0.094 -0.093 0.000 2.970 0.022
H32 #22 C1 #6 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H32 #22 C5 #9 3.198 0.000 0.122 -0.121 0.000 3.599 0.028
H32 #22 C8 #12 3.119 0.021 0.164 -0.142 0.000 3.599 0.028
H32 #22 H2 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H51 #23 C3 #8 2.985 0.083 0.272 -0.190 0.000 3.599 0.028
H51 #23 C7 #11 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H51 #23 C8 #12 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H51 #23 H31 #21 2.920 -0.021 0.027 -0.048 0.000 2.970 0.022
H52 #24 O15 #4 2.727 0.131 0.387 -0.256 0.000 3.325 0.035
H52 #24 C1 #6 3.541 -0.019 0.058 -0.077 0.000 3.793 0.025
H52 #24 C2 #7 3.373 0.000 0.106 -0.106 0.000 3.793 0.025
H52 #24 C3 #8 2.551 0.866 1.385 -0.519 0.000 3.599 0.028
H52 #24 C7 #11 2.732 0.371 0.706 -0.334 0.000 3.599 0.028
H52 #24 C8 #12 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H52 #24 H31 #21 2.192 0.412 0.720 -0.308 0.000 2.970 0.022
H61 #25 O15 #4 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035
H61 #25 N4 #5 2.729 0.477 0.852 -0.375 0.000 3.667 0.028
H61 #25 C8 #12 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H61 #25 H7 #19 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H61 #25 H8 #20 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022
H61 #25 H51 #23 2.434 0.081 0.238 -0.157 0.000 2.970 0.022
H61 #25 H52 #24 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H62 #26 O14 #3 3.291 -0.036 0.035 -0.071 0.000 3.280 0.036
H62 #26 O15 #4 2.560 0.383 0.767 -0.384 0.000 3.325 0.035
H62 #26 N4 #5 3.321 -0.010 0.096 -0.106 0.000 3.667 0.028
H62 #26 C8 #12 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H62 #26 C14 #17 3.152 0.020 0.158 -0.139 0.000 3.633 0.027
H62 #26 H7 #19 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022
H62 #26 H51 #23 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H62 #26 H52 #24 2.400 0.107 0.280 -0.172 0.000 2.970 0.022
H91 #27 O11 #2 2.429 0.663 1.168 -0.505 0.000 3.280 0.036
H91 #27 C2 #7 2.707 0.702 1.137 -0.435 0.000 3.793 0.025
H91 #27 C8 #12 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H91 #27 C11 #14 2.534 1.011 1.573 -0.562 0.000 3.633 0.027
H91 #27 H2 #18 2.609 0.007 0.107 -0.100 0.000 2.970 0.022
H92 #28 C2 #7 3.218 0.041 0.184 -0.143 0.000 3.793 0.025
H92 #28 C7 #11 3.715 -0.027 0.019 -0.046 0.000 3.599 0.028
H92 #28 C8 #12 2.890 0.156 0.390 -0.233 0.000 3.599 0.028
H92 #28 C11 #14 3.223 0.002 0.122 -0.120 0.000 3.633 0.027
H92 #28 H8 #20 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022
H121 #29 O10 #1 3.232 -0.034 0.050 -0.085 0.000 3.325 0.035
H121 #29 O11 #2 2.580 0.285 0.629 -0.344 0.000 3.280 0.036
H121 #29 C14 #17 3.430 -0.023 0.057 -0.080 0.000 3.633 0.027
H122 #30 O10 #1 2.464 0.643 1.134 -0.492 0.000 3.325 0.035
H122 #30 O11 #2 3.213 -0.036 0.047 -0.083 0.000 3.280 0.036
H122 #30 O14 #3 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036
H122 #30 O15 #4 3.552 -0.031 0.015 -0.046 0.000 3.325 0.035
H122 #30 C9 #13 3.885 -0.024 0.010 -0.034 0.000 3.599 0.028
H122 #30 C14 #17 2.699 0.484 0.860 -0.376 0.000 3.633 0.027
H131 #31 O10 #1 3.522 -0.032 0.017 -0.048 0.000 3.325 0.035
H131 #31 O11 #2 3.093 -0.030 0.076 -0.106 0.000 3.280 0.036
H131 #31 O14 #3 3.236 -0.036 0.043 -0.079 0.000 3.280 0.036
H131 #31 O15 #4 2.435 0.744 1.274 -0.530 0.000 3.325 0.035
H131 #31 C7 #11 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028
H131 #31 C11 #14 2.716 0.445 0.806 -0.361 0.000 3.633 0.027
H131 #31 H121 #29 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H131 #31 H122 #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H132 #32 O14 #3 2.607 0.240 0.560 -0.321 0.000 3.280 0.036
H132 #32 O15 #4 3.212 -0.034 0.055 -0.089 0.000 3.325 0.035
H132 #32 C11 #14 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027
H132 #32 H121 #29 2.467 0.062 0.206 -0.144 0.000 2.970 0.022
H132 #32 H122 #30 2.568 0.018 0.129 -0.111 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DADLAV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 40
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 2
C5 #9 3 C6 #10 1 C7 #11 2 H1 #12 28
H2 #13 28 H3 #14 28 H4 #15 5 H5 #16 5
H6 #17 5 H7 #18 5 H8 #19 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CR N1 #3 NC=O N2 #4 NC=C
C1 #5 C=ON C2 #6 C=C C3 #7 C=C C4 #8 C=C
C5 #9 C=OR C6 #10 CR C7 #11 C=C H1 #12 HNCO
H2 #13 HNCC H3 #14 HNCC H4 #15 HC H5 #16 HC
H6 #17 HC H7 #18 HC H8 #19 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.539 N2 #4 -0.900
C1 #5 0.616 C2 #6 0.114 C3 #7 0.014 C4 #8 0.109
C5 #9 0.495 C6 #10 0.061 C7 #11 -0.300 H1 #12 0.370
H2 #13 0.400 H3 #14 0.400 H4 #15 0.150 H5 #16 0.150
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.84138
Bond Stretching 0.82321
Angle Bending 15.47597
Out-of-Plane Bending -1.04118
Stretch-Bend -0.10089
Bond Torsion
Rotatable Bonds 5.02777
Ring Bonds 1.53579
Total Torsion 6.56356
Nonbonded
vdW Repulsion 18.87058
vdW Attraction -13.00826
Net vdW 5.86232
Electrostatic 4.25838
RMS gradient = 3.06E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950
O2 #2 C5 #9 7 3 0 1.232 1.222 0.010 0.094 12.950
N1 #3 C1 #5 10 3 0 1.376 1.369 0.007 0.023 5.829
N1 #3 C4 #8 10 2 0 1.361 1.362 -0.001 0.001 6.329
N1 #3 H1 #12 10 28 0 1.009 1.015 -0.006 0.016 6.663
N2 #4 C2 #6 40 2 0 1.375 1.370 0.005 0.011 6.110
N2 #4 H2 #13 40 28 0 1.022 1.018 0.004 0.007 6.576
N2 #4 H3 #14 40 28 0 1.021 1.018 0.003 0.003 6.576
C1 #5 C2 #6 3 2 1 1.505 1.468 0.037 0.421 4.565
C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.078 9.505
C3 #7 C4 #8 2 2 1 1.443 1.430 0.013 0.059 5.310
C3 #7 C5 #9 2 3 1 1.478 1.468 0.010 0.030 4.565
C4 #8 C7 #11 2 2 0 1.333 1.333 0.000 0.000 9.505
C5 #9 C6 #10 3 1 0 1.505 1.492 0.013 0.053 4.190
C6 #10 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H7 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170
C7 #11 H5 #16 2 5 0 1.084 1.083 0.001 0.000 5.170
TOTAL BOND STRAIN ENERGY = 0.8232
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 2 0 111.530 120.703 -9.173 1.963 1.000
C1 N1 #3 H1 3 10 28 0 122.045 120.277 1.768 0.039 0.575
C4 N1 #3 H1 2 10 28 0 126.340 118.553 7.787 0.802 0.638
C2 N2 #4 H2 2 40 28 0 111.929 111.053 0.876 0.013 0.767
C2 N2 #4 H3 2 40 28 0 111.438 111.053 0.385 0.002 0.767
H2 N2 #4 H3 28 40 28 0 112.822 109.160 3.662 0.160 0.560
O1 C1 #5 N1 7 3 10 0 127.678 127.152 0.526 0.005 0.907
O1 C1 #5 C2 7 3 2 1 126.038 122.623 3.415 0.234 0.936
N1 C1 #5 C2 10 3 2 1 106.275 111.721 -5.446 0.703 1.042
N2 C2 #6 C1 40 2 3 1 122.151 116.408 5.743 0.711 1.024
N2 C2 #6 C3 40 2 2 0 132.998 126.830 6.168 0.617 0.773
C1 C2 #6 C3 3 2 2 1 104.846 111.297 -6.451 0.520 0.545
C2 C3 #7 C4 2 2 2 1 111.578 121.550 -9.972 1.742 0.747
C2 C3 #7 C5 2 2 3 1 120.952 111.297 9.655 1.039 0.545
C4 C3 #7 C5 2 2 3 2 127.463 118.456 9.007 1.488 0.893
N1 C4 #8 C3 10 2 2 1 105.745 117.324 -11.579 3.259 1.026
N1 C4 #8 C7 10 2 2 0 123.279 120.828 2.451 0.130 1.003
C3 C4 #8 C7 2 2 2 1 130.949 121.550 9.399 1.352 0.747
O2 C5 #9 C3 7 3 2 1 120.333 122.623 -2.290 0.109 0.936
O2 C5 #9 C6 7 3 1 0 121.103 124.410 -3.307 0.230 0.938
C3 C5 #9 C6 2 3 1 1 118.556 116.853 1.703 0.069 1.106
C5 C6 #10 H6 3 1 5 0 111.299 108.385 2.914 0.119 0.650
C5 C6 #10 H7 3 1 5 0 108.932 108.385 0.547 0.004 0.650
C5 C6 #10 H8 3 1 5 0 109.577 108.385 1.192 0.020 0.650
H6 C6 #10 H7 5 1 5 0 107.556 108.836 -1.280 0.019 0.516
H6 C6 #10 H8 5 1 5 0 109.747 108.836 0.911 0.009 0.516
H7 C6 #10 H8 5 1 5 0 109.694 108.836 0.858 0.008 0.516
C4 C7 #11 H4 2 2 5 0 121.244 121.004 0.240 0.001 0.535
C4 C7 #11 H5 2 2 5 0 122.442 121.004 1.438 0.024 0.535
H4 C7 #11 H5 5 2 5 0 116.307 119.523 -3.216 0.085 0.365
TOTAL ANGLE STRAIN ENERGY = 15.4760
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 2 0 111.530 -9.173 0.007 -0.051 0.300
C4 N1 #3 C1 2 10 3 0 111.530 -9.173 -0.001 0.010 0.300
C1 N1 #3 H1 3 10 28 0 122.045 1.768 0.007 0.005 0.137
H1 N1 #3 C1 28 10 3 0 122.045 1.768 -0.006 -0.002 0.066
C4 N1 #3 H1 2 10 28 0 126.340 7.787 -0.001 -0.008 0.300
H1 N1 #3 C4 28 10 2 0 126.340 7.787 -0.006 -0.011 0.100
C2 N2 #4 H2 2 40 28 0 111.929 0.876 0.005 0.004 0.342
H2 N2 #4 C2 28 40 2 0 111.929 0.876 0.004 0.001 0.156
C2 N2 #4 H3 2 40 28 0 111.438 0.385 0.005 0.002 0.342
H3 N2 #4 C2 28 40 2 0 111.438 0.385 0.003 0.000 0.156
H2 N2 #4 H3 28 40 28 0 112.822 3.662 0.004 0.003 0.094
H3 N2 #4 H2 28 40 28 0 112.822 3.662 0.003 0.002 0.094
O1 C1 #5 N1 7 3 10 0 127.678 0.526 -0.005 -0.005 0.771
N1 C1 #5 O1 10 3 7 0 127.678 0.526 0.007 0.003 0.353
O1 C1 #5 C2 7 3 2 1 126.038 3.415 -0.005 -0.034 0.794
C2 C1 #5 O1 2 3 7 1 126.038 3.415 0.037 0.068 0.214
N1 C1 #5 C2 10 3 2 1 106.275 -5.446 0.007 -0.061 0.600
C2 C1 #5 N1 2 3 10 1 106.275 -5.446 0.037 -0.151 0.298
N2 C2 #6 C1 40 2 3 1 122.151 5.743 0.005 0.021 0.300
C1 C2 #6 N2 3 2 40 1 122.151 5.743 0.037 0.161 0.300
N2 C2 #6 C3 40 2 2 0 132.998 6.168 0.005 0.030 0.390
C3 C2 #6 N2 2 2 40 0 132.998 6.168 0.011 0.048 0.289
C1 C2 #6 C3 3 2 2 2 104.846 -6.451 0.037 -0.067 0.112
C3 C2 #6 C1 2 2 3 2 104.846 -6.451 0.011 -0.027 0.155
C2 C3 #7 C4 2 2 2 1 111.578 -9.972 0.011 -0.059 0.219
C4 C3 #7 C2 2 2 2 1 111.578 -9.972 0.013 -0.079 0.250
C2 C3 #7 C5 2 2 3 2 120.952 9.655 0.011 0.041 0.155
C5 C3 #7 C2 3 2 2 2 120.952 9.655 0.010 0.026 0.112
C4 C3 #7 C5 2 2 3 3 127.463 9.007 0.013 0.085 0.300
C5 C3 #7 C4 3 2 2 3 127.463 9.007 0.010 0.066 0.300
N1 C4 #8 C3 10 2 2 1 105.745 -11.579 -0.001 0.012 0.300
C3 C4 #8 N1 2 2 10 1 105.745 -11.579 0.013 -0.110 0.300
N1 C4 #8 C7 10 2 2 0 123.279 2.451 -0.001 -0.003 0.300
C7 C4 #8 N1 2 2 10 0 123.279 2.451 0.000 0.000 0.300
C3 C4 #8 C7 2 2 2 1 130.949 9.399 0.013 0.074 0.250
C7 C4 #8 C3 2 2 2 1 130.949 9.399 0.000 0.001 0.219
O2 C5 #9 C3 7 3 2 1 120.333 -2.290 0.010 -0.046 0.794
C3 C5 #9 O2 2 3 7 1 120.333 -2.290 0.010 -0.012 0.214
O2 C5 #9 C6 7 3 1 0 121.103 -3.307 0.010 -0.072 0.856
C6 C5 #9 O2 1 3 7 0 121.103 -3.307 0.013 -0.017 0.154
C3 C5 #9 C6 2 3 1 2 118.556 1.703 0.010 0.017 0.409
C6 C5 #9 C3 1 3 2 2 118.556 1.703 0.013 0.014 0.246
C5 C6 #10 H6 3 1 5 0 111.299 2.914 0.013 0.015 0.157
H6 C6 #10 C5 5 1 3 0 111.299 2.914 0.000 0.000 0.115
C5 C6 #10 H7 3 1 5 0 108.932 0.547 0.013 0.003 0.157
H7 C6 #10 C5 5 1 3 0 108.932 0.547 0.001 0.000 0.115
C5 C6 #10 H8 3 1 5 0 109.577 1.192 0.013 0.006 0.157
H8 C6 #10 C5 5 1 3 0 109.577 1.192 0.000 0.000 0.115
H6 C6 #10 H7 5 1 5 0 107.556 -1.280 0.000 0.000 0.115
H7 C6 #10 H6 5 1 5 0 107.556 -1.280 0.001 0.000 0.115
H6 C6 #10 H8 5 1 5 0 109.747 0.911 0.000 0.000 0.115
H8 C6 #10 H6 5 1 5 0 109.747 0.911 0.000 0.000 0.115
H7 C6 #10 H8 5 1 5 0 109.694 0.858 0.001 0.000 0.115
H8 C6 #10 H7 5 1 5 0 109.694 0.858 0.000 0.000 0.115
C4 C7 #11 H4 2 2 5 0 121.244 0.240 0.000 0.000 0.207
H4 C7 #11 C4 5 2 2 0 121.244 0.240 0.003 0.000 0.157
C4 C7 #11 H5 2 2 5 0 122.442 1.438 0.000 0.000 0.207
H5 C7 #11 C4 5 2 2 0 122.442 1.438 0.001 0.001 0.157
H4 C7 #11 H5 5 2 5 0 116.307 -3.216 0.003 -0.003 0.140
H5 C7 #11 H4 5 2 5 0 116.307 -3.216 0.001 -0.001 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1009
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 H1 #12 3 10 2 28 2.674 -0.003 -0.020
C1 N1 H1 C4 #8 3 10 28 2 -2.934 -0.004 -0.020
C4 N1 H1 C1 #5 2 10 28 3 3.088 -0.004 -0.020
C2 N2 H2 H3 #14 2 40 28 28 -47.691 -0.349 -0.007
C2 N2 H3 H2 #13 2 40 28 28 47.478 -0.346 -0.007
H2 N2 H3 C2 #6 28 40 28 2 -48.098 -0.355 -0.007
O1 C1 N1 C2 #6 7 3 10 2 -1.043 0.003 0.116
O1 C1 C2 N1 #3 7 3 2 10 1.021 0.003 0.116
N1 C1 C2 O1 #1 10 3 2 7 -0.860 0.002 0.116
N2 C2 C1 C3 #7 40 2 3 2 -0.724 0.000 0.020
N2 C2 C3 C1 #5 40 2 2 3 0.838 0.000 0.020
C1 C2 C3 N2 #4 3 2 2 40 -0.634 0.000 0.020
C2 C3 C4 C5 #9 2 2 2 3 0.780 0.000 0.020
C2 C3 C5 C4 #8 2 2 3 2 -0.845 0.000 0.020
C4 C3 C5 C2 #6 2 2 3 2 0.913 0.000 0.020
N1 C4 C3 C7 #11 10 2 2 2 1.400 0.001 0.020
N1 C4 C7 C3 #7 10 2 2 2 -1.612 0.001 0.020
C3 C4 C7 N1 #3 2 2 2 10 1.785 0.001 0.020
O2 C5 C3 C6 #10 7 3 2 1 0.894 0.002 0.138
O2 C5 C6 C3 #7 7 3 1 2 -0.901 0.002 0.138
C3 C5 C6 O2 #2 2 3 1 7 0.878 0.002 0.138
C4 C7 H4 H5 #16 2 2 5 5 -0.866 0.000 0.006
C4 C7 H5 H4 #15 2 2 5 5 0.877 0.000 0.006
H4 C7 H5 C4 #8 5 2 5 2 -0.826 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0412
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 N1 #3 C4 7 3 10 2 0 177.207 0.014 0.000 6.000 0.000
O1 C1 #5 N1 #3 H1 7 3 10 28 0 0.362 0.981 1.435 4.975 -0.454
O1 C1 #5 C2 #6 N2 7 3 2 40 1 1.629 0.002 0.000 2.500 0.000
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -177.622 0.004 0.362 1.978 0.000
O2 C5 #9 C3 #7 C2 7 3 2 2 1 -46.776 1.355 0.362 1.978 0.000
O2 C5 #9 C3 #7 C4 7 3 2 2 1 134.289 1.068 0.362 1.978 0.000
O2 C5 #9 C6 #10 H6 7 3 1 5 0 161.261 -0.059 0.659 -1.407 0.308
O2 C5 #9 C6 #10 H7 7 3 1 5 0 42.837 -0.021 0.659 -1.407 0.308
O2 C5 #9 C6 #10 H8 7 3 1 5 0 -77.169 -0.877 0.659 -1.407 0.308
N1 C1 #5 C2 #6 N2 10 3 2 40 1 -179.435 0.000 0.000 2.500 0.000
N1 C1 #5 C2 #6 C3 10 3 2 2 1 1.314 0.475 0.095 1.583 0.380
N1 C4 #8 C3 #7 C2 10 2 2 2 1 -0.495 0.000 0.000 1.800 0.000
N1 C4 #8 C3 #7 C5 10 2 2 3 1 178.523 0.001 0.000 1.800 0.000
N1 C4 #8 C7 #11 H4 10 2 2 5 0 -1.091 0.004 0.000 12.000 0.000
N1 C4 #8 C7 #11 H5 10 2 2 5 0 177.883 0.016 0.000 12.000 0.000
N2 C2 #6 C3 #7 C4 40 2 2 2 0 -179.635 0.000 0.000 12.000 0.000
N2 C2 #6 C3 #7 C5 40 2 2 3 0 1.274 0.006 0.000 12.000 0.000
C1 N1 #3 C4 #8 C3 3 10 2 2 2 1.399 0.004 0.000 6.000 0.000
C1 N1 #3 C4 #8 C7 3 10 2 2 0 -176.926 0.017 0.000 6.000 0.000
C1 C2 #6 N2 #4 H2 3 2 40 28 2 -151.479 0.821 0.000 3.600 0.000
C1 C2 #6 N2 #4 H3 3 2 40 28 2 -24.087 0.600 0.000 3.600 0.000
C1 C2 #6 C3 #7 C4 3 2 2 2 0 -0.502 0.001 0.000 12.000 0.000
C1 C2 #6 C3 #7 C5 3 2 2 3 0 -179.593 0.001 0.000 12.000 0.000
C2 C1 #5 N1 #3 C4 2 3 10 2 2 -1.706 0.005 0.000 6.000 0.000
C2 C1 #5 N1 #3 H1 2 3 10 28 2 -178.551 0.005 -0.287 7.142 0.120
C2 C3 #7 C4 #8 C7 2 2 2 2 1 177.651 0.006 0.094 1.621 0.877
C2 C3 #7 C5 #9 C6 2 2 3 1 1 132.207 0.360 -0.325 1.553 -0.487
C3 C2 #6 N2 #4 H2 2 2 40 28 0 27.531 0.503 0.000 3.756 -0.530
C3 C2 #6 N2 #4 H3 2 2 40 28 0 154.923 0.477 0.000 3.756 -0.530
C3 C4 #8 N1 #3 H1 2 2 10 28 2 178.080 0.007 0.000 6.000 0.000
C3 C4 #8 C7 #11 H4 2 2 2 5 0 -178.957 0.004 0.000 12.000 0.000
C3 C4 #8 C7 #11 H5 2 2 2 5 0 0.017 0.000 0.000 12.000 0.000
C3 C5 #9 C6 #10 H6 2 3 1 5 2 -17.713 0.092 0.000 0.000 0.115
C3 C5 #9 C6 #10 H7 2 3 1 5 2 -136.137 0.096 0.000 0.000 0.115
C3 C5 #9 C6 #10 H8 2 3 1 5 2 103.857 0.096 0.000 0.000 0.115
C4 C3 #7 C5 #9 C6 2 2 3 1 1 -46.728 0.493 -0.325 1.553 -0.487
C5 C3 #7 C4 #8 C7 3 2 2 2 1 -3.331 0.006 0.000 1.800 0.000
C7 C4 #8 N1 #3 H1 2 2 10 28 0 -0.245 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.5636
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
15.148 5.862 18.871 -13.008 4.258 5.028
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 O1 #1 2.958 0.453 1.068 -0.615 42.469 3.717 0.070
N2 #4 O2 #2 3.070 0.225 0.709 -0.484 54.597 3.717 0.070
N2 #4 N1 #3 3.613 -0.051 0.183 -0.234 32.982 3.890 0.072
C1 #5 O2 #2 4.309 -0.043 0.012 -0.055 -26.730 3.776 0.066
C2 #6 O2 #2 2.928 0.989 1.789 -0.800 -5.454 3.916 0.061
C3 #7 O1 #1 3.434 0.023 0.309 -0.286 -0.587 3.916 0.061
C4 #8 O1 #1 3.439 0.020 0.304 -0.284 -4.435 3.916 0.061
C4 #8 O2 #2 3.607 -0.037 0.171 -0.208 -4.232 3.916 0.061
C4 #8 N2 #4 3.663 -0.022 0.242 -0.264 -6.581 4.055 0.068
C5 #9 N1 #3 3.675 -0.052 0.166 -0.219 -17.822 3.938 0.070
C5 #9 N2 #4 3.053 0.685 1.412 -0.726 -35.731 3.938 0.070
C5 #9 C1 #5 3.689 -0.046 0.178 -0.224 20.282 3.984 0.068
C6 #10 N1 #3 4.445 -0.047 0.013 -0.061 -2.429 3.914 0.070
C6 #10 N2 #4 4.313 -0.054 0.020 -0.074 -4.179 3.914 0.070
C6 #10 C2 #6 3.670 -0.018 0.246 -0.263 0.467 4.075 0.067
C6 #10 C4 #8 3.231 0.460 1.060 -0.600 0.505 4.075 0.067
C7 #11 O2 #2 4.247 -0.050 0.021 -0.071 13.215 3.916 0.061
C7 #11 C1 #5 3.532 0.062 0.413 -0.350 -12.840 4.095 0.067
C7 #11 C2 #6 3.604 0.073 0.436 -0.363 -2.339 4.193 0.068
C7 #11 C5 #9 3.220 0.529 1.165 -0.637 -11.301 4.095 0.067
C7 #11 C6 #10 3.363 0.218 0.681 -0.463 -1.780 4.075 0.067
H1 #12 C2 #6 3.277 -0.030 0.051 -0.080 3.169 3.403 0.031
H1 #12 C3 #7 3.220 -0.027 0.063 -0.090 0.406 3.403 0.031
H1 #12 C7 #11 2.707 0.205 0.482 -0.276 -10.027 3.403 0.031
H2 #13 O2 #2 2.423 -0.019 0.021 -0.040 -30.618 2.443 0.019
H2 #13 C1 #5 3.345 -0.032 0.027 -0.060 18.066 3.299 0.033
H2 #13 C3 #7 2.712 0.199 0.471 -0.273 0.519 3.403 0.031
H2 #13 C5 #9 2.790 0.059 0.254 -0.195 23.130 3.299 0.033
H3 #14 C1 #5 2.610 0.234 0.533 -0.299 23.054 3.299 0.033
H3 #14 C3 #7 3.265 -0.029 0.053 -0.082 0.433 3.403 0.031
H4 #15 N1 #3 2.651 0.513 0.916 -0.403 -7.454 3.563 0.030
H4 #15 C3 #7 3.485 -0.014 0.071 -0.085 0.152 3.793 0.025
H4 #15 H1 #12 2.566 -0.012 0.061 -0.073 7.044 2.792 0.021
H5 #16 N1 #3 3.361 -0.025 0.062 -0.087 -5.904 3.563 0.030
H5 #16 C3 #7 2.865 0.348 0.650 -0.302 0.185 3.793 0.025
H5 #16 C5 #9 3.035 0.069 0.245 -0.177 7.986 3.633 0.027
H5 #16 C6 #10 2.849 0.199 0.455 -0.256 1.048 3.599 0.028
H6 #17 O2 #2 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036
H6 #17 C2 #6 3.703 -0.024 0.033 -0.057 0.000 3.793 0.025
H6 #17 C3 #7 2.648 0.896 1.396 -0.501 0.000 3.793 0.025
H6 #17 C4 #8 2.992 0.185 0.414 -0.229 0.000 3.793 0.025
H6 #17 C7 #11 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H6 #17 H5 #16 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022
H7 #18 O2 #2 2.611 0.234 0.552 -0.318 0.000 3.280 0.036
H7 #18 C3 #7 3.359 0.003 0.111 -0.109 0.000 3.793 0.025
H8 #19 O2 #2 2.825 0.036 0.227 -0.191 0.000 3.280 0.036
H8 #19 C3 #7 3.167 0.062 0.221 -0.159 0.000 3.793 0.025
H8 #19 C4 #8 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025
H8 #19 C7 #11 3.306 0.014 0.134 -0.120 0.000 3.793 0.025
H8 #19 H5 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DADLEZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C1 #2 3 C2 #3 2 C3 #4 2
C4 #5 2 N1 #6 9 N2 #7 40 C5 #8 3
O2 #9 7 C6 #10 2 C7 #11 1 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 28
H6 #17 5 H7 #18 5 H8 #19 27
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C1 #2 C=N C2 #3 C=C C3 #4 C=C
C4 #5 C=C N1 #6 N=C N2 #7 NC=C C5 #8 C=OR
O2 #9 O=CR C6 #10 C=C C7 #11 CR H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HNCC H5 #16 HNCC
H6 #17 HC H7 #18 HC H8 #19 HN=C
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.227 C1 #2 0.586 C2 #3 0.114 C3 #4 0.014
C4 #5 0.077 N1 #6 -0.850 N2 #7 -0.900 C5 #8 0.495
O2 #9 -0.570 C6 #10 -0.300 C7 #11 0.061 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.400 H5 #16 0.400
H6 #17 0.150 H7 #18 0.150 H8 #19 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C5 #8 0.000
O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.20451
Bond Stretching 0.41773
Angle Bending 11.49918
Out-of-Plane Bending -1.03154
Stretch-Bend 0.05507
Bond Torsion
Rotatable Bonds 5.24728
Ring Bonds -0.04464
Total Torsion 5.20264
Nonbonded
vdW Repulsion 18.78903
vdW Attraction -12.89212
Net vdW 5.89691
Electrostatic 17.16452
RMS gradient = 2.57E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 6 3 0 1.364 1.355 0.009 0.030 5.801
O1 #1 C4 #5 6 2 0 1.392 1.373 0.019 0.141 5.520
C1 #2 C2 #3 3 2 1 1.478 1.468 0.010 0.031 4.565
C1 #2 N1 #6 3 9 0 1.287 1.290 -0.003 0.009 10.077
C2 #3 C3 #4 2 2 0 1.329 1.333 -0.004 0.014 9.505
C2 #3 N2 #7 2 40 0 1.373 1.370 0.003 0.003 6.110
C3 #4 C4 #5 2 2 1 1.427 1.430 -0.003 0.004 5.310
C3 #4 C5 #8 2 3 1 1.476 1.468 0.008 0.021 4.565
C4 #5 C6 #10 2 2 0 1.336 1.333 0.003 0.006 9.505
N1 #6 H8 #19 9 27 0 1.026 1.026 0.000 0.000 6.230
N2 #7 H4 #15 40 28 0 1.021 1.018 0.003 0.005 6.576
N2 #7 H5 #16 40 28 0 1.022 1.018 0.004 0.007 6.576
C5 #8 O2 #9 3 7 0 1.232 1.222 0.010 0.089 12.950
C5 #8 C7 #11 3 1 0 1.506 1.492 0.014 0.054 4.190
C6 #10 H6 #17 2 5 0 1.084 1.083 0.001 0.000 5.170
C6 #10 H7 #18 2 5 0 1.086 1.083 0.003 0.004 5.170
C7 #11 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.4177
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 2 0 104.010 98.438 5.572 0.439 0.671
O1 C1 #2 C2 6 3 2 1 112.216 106.510 5.706 0.639 0.932
O1 C1 #2 N1 6 3 9 0 121.131 119.478 1.653 0.075 1.275
C2 C1 #2 N1 2 3 9 1 126.650 122.253 4.397 0.341 0.831
C1 C2 #3 C3 3 2 2 1 103.638 111.297 -7.659 0.738 0.545
C1 C2 #3 N2 3 2 40 1 122.305 116.408 5.897 0.748 1.024
C3 C2 #3 N2 2 2 40 0 134.049 126.830 7.219 0.839 0.773
C2 C3 #4 C4 2 2 2 1 110.195 121.550 -11.355 2.279 0.747
C2 C3 #4 C5 2 2 3 1 121.506 111.297 10.209 1.157 0.545
C4 C3 #4 C5 2 2 3 2 128.291 118.456 9.835 1.763 0.893
O1 C4 #5 C3 6 2 2 1 109.861 114.538 -4.677 0.596 1.204
O1 C4 #5 C6 6 2 2 0 120.811 121.267 -0.456 0.005 1.117
C3 C4 #5 C6 2 2 2 1 129.288 121.550 7.738 0.928 0.747
C1 N1 #6 H8 3 9 27 0 107.127 108.779 -1.652 0.049 0.818
C2 N2 #7 H4 2 40 28 0 112.210 111.053 1.157 0.022 0.767
C2 N2 #7 H5 2 40 28 0 110.978 111.053 -0.075 0.000 0.767
H4 N2 #7 H5 28 40 28 0 113.031 109.160 3.871 0.179 0.560
C3 C5 #8 O2 2 3 7 1 120.282 122.623 -2.341 0.114 0.936
C3 C5 #8 C7 2 3 1 1 118.544 116.853 1.691 0.069 1.106
O2 C5 #8 C7 7 3 1 0 121.166 124.410 -3.244 0.221 0.938
C4 C6 #10 H6 2 2 5 0 123.074 121.004 2.070 0.050 0.535
C4 C6 #10 H7 2 2 5 0 120.129 121.004 -0.875 0.009 0.535
H6 C6 #10 H7 5 2 5 0 116.788 119.523 -2.735 0.061 0.365
C5 C7 #11 H1 3 1 5 0 111.305 108.385 2.920 0.119 0.650
C5 C7 #11 H2 3 1 5 0 108.938 108.385 0.553 0.004 0.650
C5 C7 #11 H3 3 1 5 0 109.558 108.385 1.173 0.019 0.650
H1 C7 #11 H2 5 1 5 0 107.602 108.836 -1.234 0.017 0.516
H1 C7 #11 H3 5 1 5 0 109.672 108.836 0.836 0.008 0.516
H2 C7 #11 H3 5 1 5 0 109.732 108.836 0.896 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 11.4992
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 2 0 104.010 5.572 0.009 0.006 0.052
C4 O1 #1 C1 2 6 3 0 104.010 5.572 0.019 -0.061 -0.228
O1 C1 #2 C2 6 3 2 1 112.216 5.706 0.009 0.058 0.473
C2 C1 #2 O1 2 3 6 1 112.216 5.706 0.010 0.060 0.429
O1 C1 #2 N1 6 3 9 0 121.131 1.653 0.009 0.011 0.300
N1 C1 #2 O1 9 3 6 0 121.131 1.653 -0.003 -0.004 0.300
C2 C1 #2 N1 2 3 9 1 126.650 4.397 0.010 0.024 0.227
N1 C1 #2 C2 9 3 2 1 126.650 4.397 -0.003 -0.023 0.610
C1 C2 #3 C3 3 2 2 2 103.638 -7.659 0.010 -0.021 0.112
C3 C2 #3 C1 2 2 3 2 103.638 -7.659 -0.004 0.013 0.155
C1 C2 #3 N2 3 2 40 1 122.305 5.897 0.010 0.043 0.300
N2 C2 #3 C1 40 2 3 1 122.305 5.897 0.003 0.011 0.300
C3 C2 #3 N2 2 2 40 0 134.049 7.219 -0.004 -0.023 0.289
N2 C2 #3 C3 40 2 2 0 134.049 7.219 0.003 0.018 0.390
C2 C3 #4 C4 2 2 2 1 110.195 -11.355 -0.004 0.028 0.219
C4 C3 #4 C2 2 2 2 1 110.195 -11.355 -0.003 0.023 0.250
C2 C3 #4 C5 2 2 3 2 121.506 10.209 -0.004 -0.018 0.155
C5 C3 #4 C2 3 2 2 2 121.506 10.209 0.008 0.023 0.112
C4 C3 #4 C5 2 2 3 3 128.291 9.835 -0.003 -0.024 0.300
C5 C3 #4 C4 3 2 2 3 128.291 9.835 0.008 0.060 0.300
O1 C4 #5 C3 6 2 2 1 109.861 -4.677 0.019 -0.068 0.300
C3 C4 #5 O1 2 2 6 1 109.861 -4.677 -0.003 0.011 0.300
O1 C4 #5 C6 6 2 2 0 120.811 -0.456 0.019 -0.013 0.576
C6 C4 #5 O1 2 2 6 0 120.811 -0.456 0.003 0.000 0.118
C3 C4 #5 C6 2 2 2 1 129.288 7.738 -0.003 -0.015 0.250
C6 C4 #5 C3 2 2 2 1 129.288 7.738 0.003 0.012 0.219
C1 N1 #6 H8 3 9 27 0 107.127 -1.652 -0.003 0.007 0.464
H8 N1 #6 C1 27 9 3 0 107.127 -1.652 0.000 0.000 0.222
C2 N2 #7 H4 2 40 28 0 112.210 1.157 0.003 0.002 0.342
H4 N2 #7 C2 28 40 2 0 112.210 1.157 0.003 0.001 0.156
C2 N2 #7 H5 2 40 28 0 110.978 -0.075 0.003 0.000 0.342
H5 N2 #7 C2 28 40 2 0 110.978 -0.075 0.004 0.000 0.156
H4 N2 #7 H5 28 40 28 0 113.031 3.871 0.003 0.003 0.094
H5 N2 #7 H4 28 40 28 0 113.031 3.871 0.004 0.004 0.094
C3 C5 #8 O2 2 3 7 1 120.282 -2.341 0.008 -0.010 0.214
O2 C5 #8 C3 7 3 2 1 120.282 -2.341 0.010 -0.046 0.794
C3 C5 #8 C7 2 3 1 2 118.544 1.691 0.008 0.014 0.409
C7 C5 #8 C3 1 3 2 2 118.544 1.691 0.014 0.014 0.246
O2 C5 #8 C7 7 3 1 0 121.166 -3.244 0.010 -0.069 0.856
C7 C5 #8 O2 1 3 7 0 121.166 -3.244 0.014 -0.017 0.154
C4 C6 #10 H6 2 2 5 0 123.074 2.070 0.003 0.003 0.207
H6 C6 #10 C4 5 2 2 0 123.074 2.070 0.001 0.000 0.157
C4 C6 #10 H7 2 2 5 0 120.129 -0.875 0.003 -0.001 0.207
H7 C6 #10 C4 5 2 2 0 120.129 -0.875 0.003 -0.001 0.157
H6 C6 #10 H7 5 2 5 0 116.788 -2.735 0.001 -0.001 0.140
H7 C6 #10 H6 5 2 5 0 116.788 -2.735 0.003 -0.003 0.140
C5 C7 #11 H1 3 1 5 0 111.305 2.920 0.014 0.016 0.157
H1 C7 #11 C5 5 1 3 0 111.305 2.920 0.000 0.000 0.115
C5 C7 #11 H2 3 1 5 0 108.938 0.553 0.014 0.003 0.157
H2 C7 #11 C5 5 1 3 0 108.938 0.553 0.001 0.000 0.115
C5 C7 #11 H3 3 1 5 0 109.558 1.173 0.014 0.006 0.157
H3 C7 #11 C5 5 1 3 0 109.558 1.173 0.000 0.000 0.115
H1 C7 #11 H2 5 1 5 0 107.602 -1.234 0.000 0.000 0.115
H2 C7 #11 H1 5 1 5 0 107.602 -1.234 0.001 0.000 0.115
H1 C7 #11 H3 5 1 5 0 109.672 0.836 0.000 0.000 0.115
H3 C7 #11 H1 5 1 5 0 109.672 0.836 0.000 0.000 0.115
H2 C7 #11 H3 5 1 5 0 109.732 0.896 0.001 0.000 0.115
H3 C7 #11 H2 5 1 5 0 109.732 0.896 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0551
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 N1 #6 6 3 2 9 0.523 0.001 0.130
O1 C1 N1 C2 #3 6 3 9 2 -0.566 0.001 0.130
C2 C1 N1 O1 #1 2 3 9 6 0.604 0.001 0.130
C1 C2 C3 N2 #7 3 2 2 40 0.768 0.000 0.020
C1 C2 N2 C3 #4 3 2 40 2 -0.883 0.000 0.020
C3 C2 N2 C1 #2 2 2 40 3 1.038 0.000 0.020
C2 C3 C4 C5 #8 2 2 2 3 -0.817 0.000 0.020
C2 C3 C5 C4 #5 2 2 3 2 0.899 0.000 0.020
C4 C3 C5 C2 #3 2 2 3 2 -0.977 0.000 0.020
O1 C4 C3 C6 #10 6 2 2 2 -1.799 0.001 0.020
O1 C4 C6 C3 #4 6 2 2 2 1.970 0.002 0.020
C3 C4 C6 O1 #1 2 2 2 6 -2.186 0.002 0.020
C2 N2 H4 H5 #16 2 40 28 28 47.773 -0.350 -0.007
C2 N2 H5 H4 #15 2 40 28 28 -47.241 -0.342 -0.007
H4 N2 H5 C2 #3 28 40 28 2 48.153 -0.356 -0.007
C3 C5 O2 C7 #11 2 3 7 1 0.852 0.002 0.138
C3 C5 C7 O2 #9 2 3 1 7 -0.837 0.002 0.138
O2 C5 C7 C3 #4 7 3 1 2 0.859 0.002 0.138
C4 C6 H6 H7 #18 2 2 5 5 -0.965 0.000 0.006
C4 C6 H7 H6 #17 2 2 5 5 0.935 0.000 0.006
H6 C6 H7 C4 #5 5 2 5 2 -0.906 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0315
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 C2 #3 C3 6 3 2 2 1 -2.392 -0.140 -0.143 1.466 0.000
O1 C1 #2 C2 #3 N2 6 3 2 40 1 178.516 0.002 0.000 2.500 0.000
O1 C1 #2 N1 #6 H8 6 3 9 27 0 -0.622 0.002 0.000 16.000 0.000
O1 C4 #5 C3 #4 C2 6 2 2 2 1 0.968 0.001 0.000 1.800 0.000
O1 C4 #5 C3 #4 C5 6 2 2 3 1 -177.991 0.002 0.000 1.800 0.000
O1 C4 #5 C6 #10 H6 6 2 2 5 0 -177.629 0.021 0.000 12.000 0.000
O1 C4 #5 C6 #10 H7 6 2 2 5 0 1.255 0.006 0.000 12.000 0.000
C1 O1 #1 C4 #5 C3 3 6 2 2 2 -2.366 0.006 0.000 3.600 0.000
C1 O1 #1 C4 #5 C6 3 6 2 2 0 175.540 0.009 -1.712 2.596 -0.330
C1 C2 #3 C3 #4 C4 3 2 2 2 0 0.784 0.002 0.000 12.000 0.000
C1 C2 #3 C3 #4 C5 3 2 2 3 0 179.826 0.000 0.000 12.000 0.000
C1 C2 #3 N2 #7 H4 3 2 40 28 2 149.463 0.929 0.000 3.600 0.000
C1 C2 #3 N2 #7 H5 3 2 40 28 2 21.936 0.502 0.000 3.600 0.000
C2 C1 #2 O1 #1 C4 2 3 6 2 2 2.917 0.014 0.000 5.500 0.000
C2 C1 #2 N1 #6 H8 2 3 9 27 0 -179.916 0.000 0.000 16.000 0.000
C2 C3 #4 C4 #5 C6 2 2 2 2 1 -176.708 0.012 0.094 1.621 0.877
C2 C3 #4 C5 #8 O2 2 2 3 7 1 48.118 1.398 0.362 1.978 0.000
C2 C3 #4 C5 #8 C7 2 2 3 1 1 -130.912 0.383 -0.325 1.553 -0.487
C3 C2 #3 C1 #2 N1 2 2 3 9 1 176.955 0.008 0.296 1.514 0.481
C3 C2 #3 N2 #7 H4 2 2 40 28 0 -29.308 0.625 0.000 3.756 -0.530
C3 C2 #3 N2 #7 H5 2 2 40 28 0 -156.836 0.409 0.000 3.756 -0.530
C3 C4 #5 C6 #10 H6 2 2 2 5 0 -0.174 0.000 0.000 12.000 0.000
C3 C4 #5 C6 #10 H7 2 2 2 5 0 178.709 0.006 0.000 12.000 0.000
C3 C5 #8 C7 #11 H1 2 3 1 5 2 16.620 0.095 0.000 0.000 0.115
C3 C5 #8 C7 #11 H2 2 3 1 5 2 135.107 0.098 0.000 0.000 0.115
C3 C5 #8 C7 #11 H3 2 3 1 5 2 -104.847 0.098 0.000 0.000 0.115
C4 O1 #1 C1 #2 N1 2 6 3 9 0 -176.471 0.021 0.000 5.500 0.000
C4 C3 #4 C2 #3 N2 2 2 2 40 0 179.715 0.000 0.000 12.000 0.000
C4 C3 #4 C5 #8 O2 2 2 3 7 1 -133.028 1.115 0.362 1.978 0.000
C4 C3 #4 C5 #8 C7 2 2 3 1 1 47.942 0.538 -0.325 1.553 -0.487
N1 C1 #2 C2 #3 N2 9 3 2 40 1 -2.136 0.003 0.000 2.500 0.000
N2 C2 #3 C3 #4 C5 40 2 2 3 0 -1.243 0.006 0.000 12.000 0.000
C5 C3 #4 C4 #5 C6 3 2 2 2 1 4.333 0.010 0.000 1.800 0.000
O2 C5 #8 C7 #11 H1 7 3 1 5 0 -162.402 -0.052 0.659 -1.407 0.308
O2 C5 #8 C7 #11 H2 7 3 1 5 0 -43.915 -0.059 0.659 -1.407 0.308
O2 C5 #8 C7 #11 H3 7 3 1 5 0 76.131 -0.866 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 5.2026
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.309 5.897 18.789 -12.892 17.165 5.247
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #6 C3 #4 3.456 0.068 0.420 -0.352 -0.870 4.015 0.066
N1 #6 C4 #5 3.406 0.110 0.496 -0.387 -4.698 4.015 0.066
N2 #7 O1 #1 3.647 -0.070 0.099 -0.168 13.744 3.742 0.071
N2 #7 C4 #5 3.621 -0.006 0.278 -0.284 -4.683 4.055 0.068
N2 #7 N1 #6 2.982 0.690 1.432 -0.742 62.833 3.841 0.072
C5 #8 O1 #1 3.743 -0.067 0.081 -0.148 -7.362 3.799 0.067
C5 #8 C1 #2 3.641 -0.035 0.209 -0.244 19.545 3.984 0.068
C5 #8 N2 #7 3.066 0.641 1.347 -0.706 -35.575 3.938 0.070
O2 #9 C1 #2 4.273 -0.045 0.013 -0.058 -25.641 3.776 0.066
O2 #9 C2 #3 2.932 0.968 1.760 -0.792 -5.446 3.916 0.061
O2 #9 C4 #5 3.592 -0.034 0.180 -0.214 -2.990 3.916 0.061
O2 #9 N2 #7 3.108 0.170 0.617 -0.447 53.940 3.717 0.070
C6 #10 C1 #2 3.447 0.137 0.547 -0.410 -12.510 4.095 0.067
C6 #10 C2 #3 3.558 0.112 0.506 -0.395 -2.369 4.193 0.068
C6 #10 N1 #6 4.616 -0.042 0.011 -0.053 18.148 4.015 0.066
C6 #10 C5 #8 3.191 0.609 1.284 -0.675 -11.403 4.095 0.067
C6 #10 O2 #9 4.204 -0.052 0.024 -0.076 13.349 3.916 0.061
C7 #11 C2 #3 3.653 -0.012 0.259 -0.271 0.469 4.075 0.067
C7 #11 C4 #5 3.241 0.437 1.025 -0.588 0.354 4.075 0.067
C7 #11 N2 #7 4.314 -0.054 0.020 -0.074 -4.178 3.914 0.070
C7 #11 C6 #10 3.361 0.221 0.687 -0.465 -1.782 4.075 0.067
H1 #12 C2 #3 3.681 -0.024 0.036 -0.060 0.000 3.793 0.025
H1 #12 C3 #4 2.644 0.910 1.415 -0.505 0.000 3.793 0.025
H1 #12 C4 #5 3.001 0.176 0.401 -0.225 0.000 3.793 0.025
H1 #12 O2 #9 3.263 -0.036 0.039 -0.075 0.000 3.280 0.036
H1 #12 C6 #10 3.073 0.117 0.309 -0.193 0.000 3.793 0.025
H2 #13 C3 #4 3.352 0.004 0.114 -0.110 0.000 3.793 0.025
H2 #13 O2 #9 2.617 0.225 0.537 -0.313 0.000 3.280 0.036
H3 #14 C3 #4 3.172 0.059 0.216 -0.157 0.000 3.793 0.025
H3 #14 C4 #5 3.573 -0.020 0.052 -0.073 0.000 3.793 0.025
H3 #14 O2 #9 2.819 0.039 0.233 -0.194 0.000 3.280 0.036
H3 #14 C6 #10 3.314 0.012 0.130 -0.118 0.000 3.793 0.025
H4 #15 C1 #2 3.314 -0.033 0.031 -0.064 17.343 3.299 0.033
H4 #15 C3 #4 2.725 0.183 0.448 -0.265 0.517 3.403 0.031
H4 #15 C5 #8 2.833 0.036 0.212 -0.176 22.784 3.299 0.033
H4 #15 O2 #9 2.489 -0.019 0.015 -0.034 -29.825 2.443 0.019
H5 #16 C1 #2 2.579 0.283 0.607 -0.323 22.191 3.299 0.033
H5 #16 C3 #4 3.253 -0.029 0.055 -0.084 0.434 3.403 0.031
H5 #16 N1 #6 2.611 -0.017 0.014 -0.031 -42.423 2.561 0.018
H6 #17 O1 #1 3.376 -0.035 0.029 -0.064 -2.472 3.325 0.035
H6 #17 C3 #4 2.837 0.396 0.717 -0.322 0.186 3.793 0.025
H6 #17 C5 #8 3.002 0.088 0.277 -0.190 8.072 3.633 0.027
H6 #17 C7 #11 2.854 0.194 0.447 -0.253 1.046 3.599 0.028
H6 #17 H1 #12 2.741 -0.014 0.059 -0.073 0.000 2.970 0.022
H6 #17 H3 #14 2.503 0.043 0.174 -0.131 0.000 2.970 0.022
H7 #18 O1 #1 2.607 0.291 0.633 -0.342 -3.187 3.325 0.035
H7 #18 C1 #2 3.901 -0.024 0.011 -0.034 7.384 3.633 0.027
H7 #18 C3 #4 3.454 -0.011 0.079 -0.090 0.154 3.793 0.025
H8 #19 O1 #1 2.301 -0.014 0.046 -0.060 -9.605 2.469 0.019
H8 #19 C2 #3 3.286 -0.030 0.049 -0.079 3.417 3.403 0.031
H8 #19 C4 #5 3.630 -0.027 0.014 -0.041 2.769 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAFKIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1
N1 #9 9 N2 #10 9 N3 #11 10 H2 #12 5
H3 #13 5 H5 #14 5 H6 #15 5 H71 #16 5
H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 H31 #22 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR
N1 #9 N=N N2 #10 N=N N3 #11 NN=N H2 #12 HC
H3 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC
H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC H31 #22 HNNN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.179 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.143 C8 #8 0.300
N1 #9 -0.179 N2 #10 -0.062 N3 #11 -0.608 H2 #12 0.150
H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000
H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H31 #22 0.370
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 H2 #12 0.000
H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000
H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H31 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.68792
Bond Stretching 1.69342
Angle Bending 1.92355
Out-of-Plane Bending -1.44998
Stretch-Bend 0.03466
Bond Torsion
Rotatable Bonds 4.01604
Ring Bonds 0.06460
Total Torsion 4.08064
Nonbonded
vdW Repulsion 37.78493
vdW Attraction -17.74822
Net vdW 20.03671
Electrostatic -7.63109
RMS gradient = 1.35E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.218 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.243 5.573
C1 #1 N1 #9 37 9 1 1.405 1.393 0.012 0.057 5.529
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.217 5.573
C2 #2 H2 #12 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #3 C4 #4 37 37 0 1.400 1.374 0.026 0.259 5.573
C3 #3 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306
C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.255 5.573
C4 #4 C7 #7 37 1 0 1.500 1.486 0.014 0.069 4.957
C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.213 5.573
C5 #5 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #6 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #7 H71 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #7 H72 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #7 H73 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 N3 #11 1 10 0 1.446 1.436 0.010 0.034 4.664
C8 #8 H81 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
N1 #9 N2 #10 9 9 0 1.247 1.243 0.004 0.008 7.256
N2 #10 N3 #11 9 10 0 1.365 1.347 0.018 0.100 4.480
N3 #11 H31 #22 10 28 0 1.015 1.015 0.000 0.000 6.663
TOTAL BOND STRAIN ENERGY = 1.6934
OPTIMOL-ANALYZE> # angles
A N G L E B E N 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 0 118.932 119.977 -1.045 0.016 0.669
C2 C1 #1 N1 37 37 9 1 119.956 121.003 -1.047 0.024 0.974
C6 C1 #1 N1 37 37 9 1 121.074 121.003 0.071 0.000 0.974
C1 C2 #2 C3 37 37 37 0 120.619 119.977 0.642 0.006 0.669
C1 C2 #2 H2 37 37 5 0 119.503 120.571 -1.068 0.014 0.563
C3 C2 #2 H2 37 37 5 0 119.877 120.571 -0.694 0.006 0.563
C2 C3 #3 C4 37 37 37 0 120.367 119.977 0.390 0.002 0.669
C2 C3 #3 H3 37 37 5 0 119.221 120.571 -1.350 0.023 0.563
C4 C3 #3 H3 37 37 5 0 120.412 120.571 -0.159 0.000 0.563
C3 C4 #4 C5 37 37 37 0 119.101 119.977 -0.876 0.011 0.669
C3 C4 #4 C7 37 37 1 0 120.430 120.419 0.011 0.000 0.803
C5 C4 #4 C7 37 37 1 0 120.418 120.419 -0.001 0.000 0.803
C4 C5 #5 C6 37 37 37 0 120.338 119.977 0.361 0.002 0.669
C4 C5 #5 H5 37 37 5 0 120.458 120.571 -0.113 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.204 120.571 -1.367 0.023 0.563
C1 C6 #6 C5 37 37 37 0 120.630 119.977 0.653 0.006 0.669
C1 C6 #6 H6 37 37 5 0 119.440 120.571 -1.131 0.016 0.563
C5 C6 #6 H6 37 37 5 0 119.929 120.571 -0.642 0.005 0.563
C4 C7 #7 H71 37 1 5 0 110.895 109.491 1.404 0.027 0.627
C4 C7 #7 H72 37 1 5 0 109.987 109.491 0.496 0.003 0.627
C4 C7 #7 H73 37 1 5 0 110.895 109.491 1.404 0.027 0.627
H71 C7 #7 H72 5 1 5 0 108.879 108.836 0.043 0.000 0.516
H71 C7 #7 H73 5 1 5 0 107.229 108.836 -1.607 0.030 0.516
H72 C7 #7 H73 5 1 5 0 108.879 108.836 0.043 0.000 0.516
N3 C8 #8 H81 10 1 5 0 107.915 107.646 0.269 0.001 0.740
N3 C8 #8 H82 10 1 5 0 109.373 107.646 1.727 0.048 0.740
N3 C8 #8 H83 10 1 5 0 110.242 107.646 2.596 0.107 0.740
H81 C8 #8 H82 5 1 5 0 109.276 108.836 0.440 0.002 0.516
H81 C8 #8 H83 5 1 5 0 108.935 108.836 0.099 0.000 0.516
H82 C8 #8 H83 5 1 5 0 111.037 108.836 2.201 0.054 0.516
C1 N1 #9 N2 37 9 9 1 110.036 108.014 2.022 0.123 1.397
N1 N2 #10 N3 9 9 10 0 112.894 109.154 3.740 0.453 1.518
C8 N3 #11 N2 1 10 9 0 121.442 117.005 4.437 0.473 1.132
C8 N3 #11 H31 1 10 28 0 116.454 120.066 -3.612 0.162 0.552
N2 N3 #11 H31 9 10 28 0 110.602 114.501 -3.899 0.257 0.751
TOTAL ANGLE STRAIN ENERGY = 1.9236
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.932 -1.045 0.024 0.026 -0.411
C6 C1 #1 C2 37 37 37 0 118.932 -1.045 0.025 0.027 -0.411
C2 C1 #1 N1 37 37 9 1 119.956 -1.047 0.024 -0.019 0.300
N1 C1 #1 C2 9 37 37 1 119.956 -1.047 0.012 -0.010 0.300
C6 C1 #1 N1 37 37 9 1 121.074 0.071 0.025 0.001 0.300
N1 C1 #1 C6 9 37 37 1 121.074 0.071 0.012 0.001 0.300
C1 C2 #2 C3 37 37 37 0 120.619 0.642 0.024 -0.016 -0.411
C3 C2 #2 C1 37 37 37 0 120.619 0.642 0.024 -0.016 -0.411
C1 C2 #2 H2 37 37 5 0 119.503 -1.068 0.024 -0.016 0.250
H2 C2 #2 C1 5 37 37 0 119.503 -1.068 0.003 -0.002 0.279
C3 C2 #2 H2 37 37 5 0 119.877 -0.694 0.024 -0.010 0.250
H2 C2 #2 C3 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279
C2 C3 #3 C4 37 37 37 0 120.367 0.390 0.024 -0.010 -0.411
C4 C3 #3 C2 37 37 37 0 120.367 0.390 0.026 -0.010 -0.411
C2 C3 #3 H3 37 37 5 0 119.221 -1.350 0.024 -0.020 0.250
H3 C3 #3 C2 5 37 37 0 119.221 -1.350 0.004 -0.003 0.279
C4 C3 #3 H3 37 37 5 0 120.412 -0.159 0.026 -0.003 0.250
H3 C3 #3 C4 5 37 37 0 120.412 -0.159 0.004 0.000 0.279
C3 C4 #4 C5 37 37 37 0 119.101 -0.876 0.026 0.024 -0.411
C5 C4 #4 C3 37 37 37 0 119.101 -0.876 0.026 0.023 -0.411
C3 C4 #4 C7 37 37 1 0 120.430 0.011 0.026 0.000 0.311
C7 C4 #4 C3 1 37 37 0 120.430 0.011 0.014 0.000 0.485
C5 C4 #4 C7 37 37 1 0 120.418 -0.001 0.026 0.000 0.311
C7 C4 #4 C5 1 37 37 0 120.418 -0.001 0.014 0.000 0.485
C4 C5 #5 C6 37 37 37 0 120.338 0.361 0.026 -0.010 -0.411
C6 C5 #5 C4 37 37 37 0 120.338 0.361 0.024 -0.009 -0.411
C4 C5 #5 H5 37 37 5 0 120.458 -0.113 0.026 -0.002 0.250
H5 C5 #5 C4 5 37 37 0 120.458 -0.113 0.004 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.204 -1.367 0.024 -0.020 0.250
H5 C5 #5 C6 5 37 37 0 119.204 -1.367 0.004 -0.003 0.279
C1 C6 #6 C5 37 37 37 0 120.630 0.653 0.025 -0.017 -0.411
C5 C6 #6 C1 37 37 37 0 120.630 0.653 0.024 -0.016 -0.411
C1 C6 #6 H6 37 37 5 0 119.440 -1.131 0.025 -0.018 0.250
H6 C6 #6 C1 5 37 37 0 119.440 -1.131 0.003 -0.002 0.279
C5 C6 #6 H6 37 37 5 0 119.929 -0.642 0.024 -0.010 0.250
H6 C6 #6 C5 5 37 37 0 119.929 -0.642 0.003 -0.001 0.279
C4 C7 #7 H71 37 1 5 0 110.895 1.404 0.014 0.014 0.287
H71 C7 #7 C4 5 1 37 0 110.895 1.404 0.002 0.001 0.074
C4 C7 #7 H72 37 1 5 0 109.987 0.496 0.014 0.005 0.287
H72 C7 #7 C4 5 1 37 0 109.987 0.496 0.001 0.000 0.074
C4 C7 #7 H73 37 1 5 0 110.895 1.404 0.014 0.014 0.287
H73 C7 #7 C4 5 1 37 0 110.895 1.404 0.002 0.001 0.074
H71 C7 #7 H72 5 1 5 0 108.879 0.043 0.002 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.879 0.043 0.001 0.000 0.115
H71 C7 #7 H73 5 1 5 0 107.229 -1.607 0.002 -0.001 0.115
H73 C7 #7 H71 5 1 5 0 107.229 -1.607 0.002 -0.001 0.115
H72 C7 #7 H73 5 1 5 0 108.879 0.043 0.001 0.000 0.115
H73 C7 #7 H72 5 1 5 0 108.879 0.043 0.002 0.000 0.115
N3 C8 #8 H81 10 1 5 0 107.915 0.269 0.010 0.002 0.261
H81 C8 #8 N3 5 1 10 0 107.915 0.269 0.000 0.000 0.043
N3 C8 #8 H82 10 1 5 0 109.373 1.727 0.010 0.012 0.261
H82 C8 #8 N3 5 1 10 0 109.373 1.727 0.000 0.000 0.043
N3 C8 #8 H83 10 1 5 0 110.242 2.596 0.010 0.017 0.261
H83 C8 #8 N3 5 1 10 0 110.242 2.596 0.000 0.000 0.043
H81 C8 #8 H82 5 1 5 0 109.276 0.440 0.000 0.000 0.115
H82 C8 #8 H81 5 1 5 0 109.276 0.440 0.000 0.000 0.115
H81 C8 #8 H83 5 1 5 0 108.935 0.099 0.000 0.000 0.115
H83 C8 #8 H81 5 1 5 0 108.935 0.099 0.000 0.000 0.115
H82 C8 #8 H83 5 1 5 0 111.037 2.201 0.000 0.000 0.115
H83 C8 #8 H82 5 1 5 0 111.037 2.201 0.000 0.000 0.115
C1 N1 #9 N2 37 9 9 2 110.036 2.022 0.012 0.018 0.300
N2 N1 #9 C1 9 9 37 2 110.036 2.022 0.004 0.006 0.300
N1 N2 #10 N3 9 9 10 0 112.894 3.740 0.004 0.011 0.300
N3 N2 #10 N1 10 9 9 0 112.894 3.740 0.018 0.050 0.300
C8 N3 #11 N2 1 10 9 0 121.442 4.437 0.010 0.034 0.300
N2 N3 #11 C8 9 10 1 0 121.442 4.437 0.018 0.060 0.300
C8 N3 #11 H31 1 10 28 0 116.454 -3.612 0.010 -0.014 0.155
H31 N3 #11 C8 28 10 1 0 116.454 -3.612 0.000 0.000 -0.051
N2 N3 #11 H31 9 10 28 0 110.602 -3.899 0.018 -0.053 0.300
H31 N3 #11 N2 28 10 9 0 110.602 -3.899 0.000 0.000 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0347
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N1 #9 37 37 37 9 1.918 0.003 0.035
C2 C1 N1 C6 #6 37 37 9 37 -1.937 0.003 0.035
C6 C1 N1 C2 #2 37 37 9 37 1.960 0.003 0.035
C1 C2 C3 H2 #12 37 37 37 5 0.343 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 -0.339 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 0.340 0.000 0.015
C2 C3 C4 H3 #13 37 37 37 5 -0.124 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.122 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.124 0.000 0.015
C3 C4 C5 C7 #7 37 37 37 1 2.224 0.004 0.040
C3 C4 C7 C5 #5 37 37 1 37 -2.254 0.004 0.040
C5 C4 C7 C3 #3 37 37 1 37 2.254 0.004 0.040
C4 C5 C6 H5 #14 37 37 37 5 -0.135 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.136 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 -0.134 0.000 0.015
C1 C6 C5 H6 #15 37 37 37 5 -0.269 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.265 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 -0.267 0.000 0.015
C8 N3 N2 H31 #22 1 10 9 28 -35.220 -0.544 -0.020
C8 N3 H31 N2 #10 1 10 28 9 33.338 -0.487 -0.020
N2 N3 H31 C8 #8 9 10 28 1 -31.712 -0.441 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4500
OPTIMOL-ANALYZE> # torsion
T O R S I O N 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 0.942 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.200 0.001 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.940 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.216 0.001 0.000 7.000 0.000
C1 N1 #9 N2 #10 N3 37 9 9 10 0 -179.333 0.002 0.000 12.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.803 0.001 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -179.505 0.001 0.000 7.000 0.000
C2 C1 #1 N1 #9 N2 37 37 9 9 1 -105.085 1.678 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.052 0.002 0.000 7.000 0.000
C2 C3 #3 C4 #4 C7 37 37 37 1 0 -178.472 0.005 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.804 0.001 0.000 7.000 0.000
C3 C2 #2 C1 #1 N1 37 37 37 9 0 -178.590 0.004 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.050 0.002 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.107 0.002 0.000 7.000 0.000
C3 C4 #4 C7 #7 H71 37 37 1 5 0 -31.790 0.061 0.000 -0.420 0.391
C3 C4 #4 C7 #7 H72 37 37 1 5 0 88.701 -0.238 0.000 -0.420 0.391
C3 C4 #4 C7 #7 H73 37 37 1 5 0 -150.809 0.087 0.000 -0.420 0.391
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.453 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.370 0.001 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.092 0.002 0.000 7.000 0.000
C5 C4 #4 C7 #7 H71 37 37 1 5 0 150.824 0.087 0.000 -0.420 0.391
C5 C4 #4 C7 #7 H72 37 37 1 5 0 -88.685 -0.238 0.000 -0.420 0.391
C5 C4 #4 C7 #7 H73 37 37 1 5 0 31.805 0.060 0.000 -0.420 0.391
C5 C6 #6 C1 #1 N1 37 37 37 9 0 178.564 0.004 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 179.590 0.000 0.000 7.000 0.000
C6 C1 #1 N1 #9 N2 37 37 9 9 1 77.177 1.711 0.000 1.800 0.000
C6 C5 #5 C4 #4 C7 37 37 37 1 0 178.471 0.005 0.000 7.000 0.000
C7 C4 #4 C3 #3 H3 1 37 37 5 0 1.671 0.006 0.000 7.000 0.000
C7 C4 #4 C5 #5 H5 1 37 37 5 0 -1.686 0.006 0.000 7.000 0.000
C8 N3 #11 N2 #10 N1 1 10 9 9 0 -27.851 1.310 0.000 6.000 0.000
N1 C1 #1 C2 #2 H2 9 37 37 5 0 1.803 0.007 0.000 7.000 0.000
N1 C1 #1 C6 #6 H6 9 37 37 5 0 -1.745 0.006 0.000 7.000 0.000
N1 N2 #10 N3 #11 H31 9 9 10 28 0 -169.818 0.187 0.000 6.000 0.000
N2 N3 #11 C8 #8 H81 9 10 1 5 0 -178.182 0.001 0.000 0.000 0.300
N2 N3 #11 C8 #8 H82 9 10 1 5 0 -59.402 0.000 0.000 0.000 0.300
N2 N3 #11 C8 #8 H83 9 10 1 5 0 62.957 0.002 0.000 0.000 0.300
H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.405 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.475 0.000 0.000 7.000 0.000
H81 C8 #8 N3 #11 H31 5 1 10 28 0 -38.285 -0.470 -0.616 0.000 0.274
H82 C8 #8 N3 #11 H31 5 1 10 28 0 80.495 -0.287 -0.616 0.000 0.274
H83 C8 #8 N3 #11 H31 5 1 10 28 0 -157.146 0.063 -0.616 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 4.0806
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.422 20.037 37.785 -17.748 -7.631 4.016
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.818 3.656 5.415 -1.759 -2.231 4.193 0.068
C5 #5 C2 #2 2.788 4.058 5.940 -1.882 1.975 4.193 0.068
C6 #6 C3 #3 2.787 4.070 5.955 -1.885 1.975 4.193 0.068
C7 #7 C1 #1 4.317 -0.060 0.032 -0.091 1.953 4.075 0.067
C7 #7 C2 #2 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067
C7 #7 C6 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067
C8 #8 C1 #1 4.051 -0.067 0.072 -0.138 4.350 4.075 0.067
N1 #9 C3 #3 3.710 -0.043 0.179 -0.222 1.779 4.015 0.066
N1 #9 C4 #4 4.222 -0.061 0.035 -0.095 1.996 4.015 0.066
N1 #9 C5 #5 3.719 -0.045 0.174 -0.219 1.774 4.015 0.066
N1 #9 C8 #8 2.668 2.857 4.378 -1.520 -4.922 3.867 0.069
N2 #10 C2 #2 3.159 0.519 1.148 -0.628 0.722 4.015 0.066
N2 #10 C3 #3 4.373 -0.054 0.022 -0.076 0.698 4.015 0.066
N2 #10 C5 #5 4.225 -0.061 0.034 -0.095 0.722 4.015 0.066
N2 #10 C6 #6 2.952 1.334 2.306 -0.972 0.772 4.015 0.066
N3 #11 C1 #1 3.428 0.125 0.530 -0.405 -7.796 4.055 0.068
N3 #11 C2 #2 4.356 -0.058 0.027 -0.085 6.874 4.055 0.068
N3 #11 C6 #6 4.199 -0.065 0.043 -0.108 7.129 4.055 0.068
H2 #12 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H2 #12 C5 #5 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H2 #12 C6 #6 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H2 #12 N1 #9 2.649 0.412 0.783 -0.371 -2.478 3.489 0.031
H2 #12 N2 #10 3.337 -0.029 0.055 -0.083 -0.912 3.489 0.031
H3 #13 C1 #1 3.407 -0.005 0.094 -0.099 1.935 3.793 0.025
H3 #13 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H3 #13 C6 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H3 #13 C7 #7 2.734 0.368 0.702 -0.333 1.926 3.599 0.028
H3 #13 H2 #12 2.470 0.060 0.202 -0.143 2.224 2.970 0.022
H5 #14 C1 #1 3.408 -0.005 0.093 -0.099 1.934 3.793 0.025
H5 #14 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H5 #14 C3 #3 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H5 #14 C7 #7 2.734 0.368 0.701 -0.333 1.925 3.599 0.028
H6 #15 C2 #2 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H6 #15 C3 #3 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H6 #15 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H6 #15 N1 #9 2.671 0.366 0.718 -0.352 -2.457 3.489 0.031
H6 #15 N2 #10 2.978 0.042 0.217 -0.174 -1.020 3.489 0.031
H6 #15 H5 #14 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
H71 #16 C2 #2 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H71 #16 C3 #3 2.676 0.796 1.263 -0.467 0.000 3.793 0.025
H71 #16 C5 #5 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H71 #16 H3 #13 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H72 #17 C3 #3 3.022 0.157 0.371 -0.215 0.000 3.793 0.025
H72 #17 C5 #5 3.022 0.157 0.372 -0.215 0.000 3.793 0.025
H72 #17 H3 #13 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H72 #17 H5 #14 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H73 #18 C3 #3 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H73 #18 C5 #5 2.676 0.797 1.264 -0.467 0.000 3.793 0.025
H73 #18 C6 #6 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025
H73 #18 H5 #14 2.491 0.048 0.184 -0.135 0.000 2.970 0.022
H81 #19 N1 #9 3.711 -0.028 0.014 -0.042 0.000 3.489 0.031
H81 #19 N2 #10 3.329 -0.028 0.056 -0.085 0.000 3.489 0.031
H82 #20 N1 #9 2.859 0.118 0.346 -0.227 0.000 3.489 0.031
H82 #20 N2 #10 2.748 0.240 0.533 -0.293 0.000 3.489 0.031
H83 #21 C1 #1 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025
H83 #21 N1 #9 2.556 0.652 1.118 -0.466 0.000 3.489 0.031
H83 #21 N2 #10 2.785 0.193 0.462 -0.269 0.000 3.489 0.031
H31 #22 H81 #19 2.327 0.055 0.193 -0.138 0.000 2.792 0.021
H31 #22 H82 #20 2.587 -0.014 0.055 -0.070 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAFPUV
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 O2 #2 32 O3 #3 32 N1 #4 65
N2 #5 65 N3 #6 45 N4 #7 40 C1 #8 64
C2 #9 64 H1 #10 28 H2 #11 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR O2 #2 O2N O3 #3 O2N N1 #4 N5A
N2 #5 N5A N3 #6 NO2 N4 #7 NC=N C1 #8 C5B
C2 #9 C5B H1 #10 HNCN H2 #11 HNCN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410
N2 #5 -0.410 N3 #6 0.961 N4 #7 -0.883 C1 #8 0.368
C2 #9 0.372 H1 #10 0.400 H2 #11 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000
C2 #9 0.000 H1 #10 0.000 H2 #11 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.94967
Bond Stretching 0.24327
Angle Bending 6.18961
Out-of-Plane Bending -0.23658
Stretch-Bend 0.17019
Bond Torsion
Rotatable Bonds 0.94341
Ring Bonds 0.00820
Total Torsion 0.95162
Nonbonded
vdW Repulsion 10.21330
vdW Attraction -5.93380
Net vdW 4.27950
Electrostatic 20.35206
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #4 59 65 0 1.395 1.388 0.007 0.016 4.756
O1 #1 N2 #5 59 65 0 1.392 1.388 0.004 0.006 4.756
O2 #2 N3 #6 32 45 0 1.242 1.233 0.009 0.052 9.420
O3 #3 N3 #6 32 45 0 1.239 1.233 0.006 0.026 9.420
N1 #4 C1 #8 65 64 0 1.337 1.335 0.002 0.002 8.258
N2 #5 C2 #9 65 64 0 1.334 1.335 -0.001 0.001 8.258
N3 #6 C1 #8 45 64 0 1.429 1.413 0.016 0.094 5.076
N4 #7 C2 #9 40 64 0 1.350 1.351 -0.001 0.001 6.644
N4 #7 H1 #10 40 28 0 1.016 1.018 -0.002 0.002 6.576
N4 #7 H2 #11 40 28 0 1.019 1.018 0.001 0.001 6.576
C1 #8 C2 #9 64 64 0 1.406 1.418 -0.012 0.043 4.313
TOTAL BOND STRAIN ENERGY = 0.2433
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 N2 65 59 65 0 111.401 107.683 3.718 0.518 1.754
O1 N1 #4 C1 59 65 64 0 103.735 103.452 0.283 0.003 1.788
O1 N2 #5 C2 59 65 64 0 105.635 103.452 2.183 0.184 1.788
O2 N3 #6 O3 32 45 32 0 124.926 128.036 -3.110 0.318 1.467
O2 N3 #6 C1 32 45 64 0 116.507 116.908 -0.401 0.005 1.330
O3 N3 #6 C1 32 45 64 0 118.567 116.908 1.659 0.079 1.330
C2 N4 #7 H1 64 40 28 0 118.905 117.057 1.848 0.049 0.659
C2 N4 #7 H2 64 40 28 0 121.678 117.057 4.621 0.299 0.659
H1 N4 #7 H2 28 40 28 0 114.144 109.160 4.984 0.294 0.560
N1 C1 #8 N3 65 64 45 0 118.789 110.521 8.268 1.802 1.276
N1 C1 #8 C2 65 64 64 0 110.993 113.570 -2.577 0.136 0.916
N3 C1 #8 C2 45 64 64 0 130.211 123.014 7.197 0.993 0.921
N2 C2 #9 N4 65 64 40 0 123.886 129.125 -5.239 0.597 0.958
N2 C2 #9 C1 65 64 64 0 108.235 113.570 -5.335 0.593 0.916
N4 C2 #9 C1 40 64 64 0 127.879 123.853 4.026 0.320 0.928
TOTAL ANGLE STRAIN ENERGY = 6.1896
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 N2 65 59 65 0 111.401 3.718 0.007 0.019 0.300
N2 O1 #1 N1 65 59 65 0 111.401 3.718 0.004 0.012 0.300
O1 N1 #4 C1 59 65 64 0 103.735 0.283 0.007 0.006 1.177
C1 N1 #4 O1 64 65 59 0 103.735 0.283 0.002 0.001 0.594
O1 N2 #5 C2 59 65 64 0 105.635 2.183 0.004 0.028 1.177
C2 N2 #5 O1 64 65 59 0 105.635 2.183 -0.001 -0.005 0.594
O2 N3 #6 O3 32 45 32 0 124.926 -3.110 0.009 -0.021 0.300
O3 N3 #6 O2 32 45 32 0 124.926 -3.110 0.006 -0.015 0.300
O2 N3 #6 C1 32 45 64 0 116.507 -0.401 0.009 -0.003 0.300
C1 N3 #6 O2 64 45 32 0 116.507 -0.401 0.016 -0.005 0.300
O3 N3 #6 C1 32 45 64 0 118.567 1.659 0.006 0.008 0.300
C1 N3 #6 O3 64 45 32 0 118.567 1.659 0.016 0.020 0.300
C2 N4 #7 H1 64 40 28 0 118.905 1.848 -0.001 -0.002 0.300
H1 N4 #7 C2 28 40 64 0 118.905 1.848 -0.002 -0.001 0.100
C2 N4 #7 H2 64 40 28 0 121.678 4.621 -0.001 -0.004 0.300
H2 N4 #7 C2 28 40 64 0 121.678 4.621 0.001 0.001 0.100
H1 N4 #7 H2 28 40 28 0 114.144 4.984 -0.002 -0.002 0.094
H2 N4 #7 H1 28 40 28 0 114.144 4.984 0.001 0.001 0.094
N1 C1 #8 N3 65 64 45 0 118.789 8.268 0.002 0.010 0.300
N3 C1 #8 N1 45 64 65 0 118.789 8.268 0.016 0.101 0.300
N1 C1 #8 C2 65 64 64 0 110.993 -2.577 0.002 -0.004 0.403
C2 C1 #8 N1 64 64 65 0 110.993 -2.577 -0.012 0.006 0.079
N3 C1 #8 C2 45 64 64 0 130.211 7.197 0.016 0.088 0.300
C2 C1 #8 N3 64 64 45 0 130.211 7.197 -0.012 -0.063 0.300
N2 C2 #9 N4 65 64 40 0 123.886 -5.239 -0.001 0.005 0.300
N4 C2 #9 N2 40 64 65 0 123.886 -5.239 -0.001 0.005 0.300
N2 C2 #9 C1 65 64 64 0 108.235 -5.335 -0.001 0.007 0.403
C1 C2 #9 N2 64 64 65 0 108.235 -5.335 -0.012 0.012 0.079
N4 C2 #9 C1 40 64 64 0 127.879 4.026 -0.001 -0.003 0.300
C1 C2 #9 N4 64 64 40 0 127.879 4.026 -0.012 -0.035 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1702
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 N3 O3 C1 #8 32 45 32 64 0.158 0.000 0.150
O2 N3 C1 O3 #3 32 45 64 32 -0.145 0.000 0.150
O3 N3 C1 O2 #2 32 45 64 32 0.147 0.000 0.150
C2 N4 H1 H2 #11 64 40 28 28 22.856 -0.080 -0.007
C2 N4 H2 H1 #10 64 40 28 28 -23.550 -0.085 -0.007
H1 N4 H2 C2 #9 28 40 28 64 21.877 -0.073 -0.007
N1 C1 N3 C2 #9 65 64 45 64 -0.818 0.001 0.040
N1 C1 C2 N3 #6 65 64 64 45 0.768 0.001 0.040
N3 C1 C2 N1 #4 45 64 64 65 -0.939 0.001 0.040
N2 C2 N4 C1 #8 65 64 40 64 -0.115 0.000 0.040
N2 C2 C1 N4 #7 65 64 64 40 0.100 0.000 0.040
N4 C2 C1 N2 #5 40 64 64 65 -0.121 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2366
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #4 C1 #8 N3 59 65 64 45 0 -179.291 0.001 0.000 7.000 0.000
O1 N1 #4 C1 #8 C2 59 65 64 64 0 -0.168 0.000 0.000 7.000 0.000
O1 N2 #5 C2 #9 N4 59 65 64 40 0 -179.577 0.000 0.000 7.000 0.000
O1 N2 #5 C2 #9 C1 59 65 64 64 0 0.302 0.000 0.000 7.000 0.000
O2 N3 #6 C1 #8 N1 32 45 64 65 0 171.194 0.042 0.000 1.800 0.000
O2 N3 #6 C1 #8 C2 32 45 64 64 0 -7.734 0.033 0.000 1.800 0.000
O3 N3 #6 C1 #8 N1 32 45 64 65 0 -8.641 0.041 0.000 1.800 0.000
O3 N3 #6 C1 #8 C2 32 45 64 64 0 172.430 0.031 0.000 1.800 0.000
N1 O1 #1 N2 #5 C2 65 59 65 64 0 -0.424 0.000 0.000 7.000 0.000
N1 C1 #8 C2 #9 N2 65 64 64 65 0 -0.087 0.000 0.000 7.000 0.000
N1 C1 #8 C2 #9 N4 65 64 64 40 0 179.786 0.000 0.000 7.000 0.000
N2 O1 #1 N1 #4 C1 65 59 65 64 0 0.364 0.000 0.000 7.000 0.000
N2 C2 #9 N4 #7 H1 65 64 40 28 0 -12.761 0.176 0.000 3.600 0.000
N2 C2 #9 N4 #7 H2 65 64 40 28 0 -165.605 0.222 0.000 3.600 0.000
N2 C2 #9 C1 #8 N3 65 64 64 45 0 178.907 0.003 0.000 7.000 0.000
N3 C1 #8 C2 #9 N4 45 64 64 40 0 -1.220 0.003 0.000 7.000 0.000
C1 C2 #9 N4 #7 H1 64 64 40 28 0 167.385 0.172 0.000 3.600 0.000
C1 C2 #9 N4 #7 H2 64 64 40 28 0 14.540 0.227 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 0.9516
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.575 4.280 10.213 -5.934 20.352 0.943
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 4.025 -0.052 0.015 -0.068 -10.245 3.559 0.076
N1 #4 O2 #2 3.476 -0.046 0.198 -0.244 15.048 3.767 0.072
N1 #4 O3 #3 2.672 2.202 3.528 -1.326 19.491 3.767 0.072
N2 #5 O2 #2 4.163 -0.055 0.020 -0.075 16.791 3.767 0.072
N3 #6 O1 #1 3.514 -0.043 0.182 -0.225 16.236 3.805 0.067
N3 #6 N2 #5 3.620 -0.036 0.222 -0.259 -26.720 3.962 0.072
N4 #7 O1 #1 3.481 -0.055 0.160 -0.215 -15.060 3.717 0.070
N4 #7 O2 #2 2.921 0.706 1.457 -0.751 51.326 3.767 0.072
N4 #7 O3 #3 4.371 -0.044 0.010 -0.054 34.485 3.767 0.072
N4 #7 N1 #4 3.566 -0.040 0.214 -0.254 24.916 3.890 0.072
N4 #7 N3 #6 3.158 0.454 1.079 -0.625 -65.877 3.962 0.072
C2 #9 O2 #2 2.895 1.361 2.329 -0.967 -16.348 3.955 0.064
C2 #9 O3 #3 3.639 -0.038 0.183 -0.222 -13.054 3.955 0.064
H1 #10 N2 #5 2.603 -0.017 0.017 -0.034 -15.384 2.602 0.017
H1 #10 C1 #8 3.356 -0.031 0.037 -0.069 10.757 3.403 0.031
H2 #11 O2 #2 2.351 -0.016 0.039 -0.055 -28.768 2.494 0.019
H2 #11 N3 #6 2.974 -0.005 0.133 -0.138 42.214 3.321 0.034
H2 #11 C1 #8 2.770 0.136 0.374 -0.238 12.991 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAGTUA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 32
O3 #5 6 O4 #6 32 O5 #7 32 O6 #8 32
N1 #9 43 N2 #10 43 C1 #11 1 C2 #12 1
C3 #13 1 C4 #14 1 H1 #15 5 H2 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5
H11 #25 5 H12 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N S2 #2 SO2N O1 #3 OR O2 #4 O2S
O3 #5 OR O4 #6 O2S O5 #7 O2S O6 #8 O2S
N1 #9 NSO2 N2 #10 NSO2 C1 #11 CR C2 #12 CR
C3 #13 CR C4 #14 CR H1 #15 HC H2 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC
H11 #25 HC H12 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 S2 #2 1.333 O1 #3 -0.197 O2 #4 -0.650
O3 #5 -0.197 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650
N1 #9 -0.221 N2 #10 -0.221 C1 #11 0.105 C2 #12 0.105
C3 #13 0.280 C4 #14 0.280 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000
N1 #9 0.000 N2 #10 0.000 C1 #11 0.000 C2 #12 0.000
C3 #13 0.000 C4 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.93412
Bond Stretching 1.28865
Angle Bending 3.90171
Out-of-Plane Bending 0.00000
Stretch-Bend 1.59293
Bond Torsion
Rotatable Bonds 4.82045
Ring Bonds 0.00000
Total Torsion 4.82045
Nonbonded
vdW Repulsion 34.57263
vdW Attraction -25.46165
Net vdW 9.11098
Electrostatic 45.21939
RMS gradient = 2.15E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O4 #6 18 32 0 1.452 1.450 0.002 0.002 10.748
S1 #1 O5 #7 18 32 0 1.448 1.450 -0.002 0.003 10.748
S1 #1 N2 #10 18 43 0 1.750 1.710 0.040 0.346 3.301
S1 #1 C1 #11 18 1 0 1.784 1.772 0.012 0.033 3.258
S2 #2 O2 #4 18 32 0 1.452 1.450 0.002 0.002 10.748
S2 #2 O6 #8 18 32 0 1.448 1.450 -0.002 0.003 10.748
S2 #2 N1 #9 18 43 0 1.750 1.710 0.040 0.347 3.301
S2 #2 C2 #12 18 1 0 1.784 1.772 0.012 0.033 3.258
O1 #3 N1 #9 6 43 0 1.447 1.426 0.021 0.120 3.937
O1 #3 C3 #13 6 1 0 1.425 1.418 0.007 0.016 5.047
O3 #5 N2 #10 6 43 0 1.447 1.426 0.021 0.119 3.937
O3 #5 C4 #14 6 1 0 1.425 1.418 0.007 0.016 5.047
N1 #9 N2 #10 43 43 0 1.390 1.361 0.029 0.242 4.211
C1 #11 H1 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #11 H2 #16 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #11 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #12 H4 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766
C2 #12 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #12 H6 #20 1 5 0 1.091 1.093 -0.002 0.002 4.766
C3 #13 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #13 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #14 H12 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2887
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O4 S1 #1 O5 32 18 32 0 120.900 120.924 -0.024 0.000 1.569
O4 S1 #1 N2 32 18 43 0 108.092 108.548 -0.456 0.007 1.569
O4 S1 #1 C1 32 18 1 0 107.410 107.066 0.344 0.004 1.446
O5 S1 #1 N2 32 18 43 0 110.445 108.548 1.897 0.122 1.569
O5 S1 #1 C1 32 18 1 0 106.548 107.066 -0.518 0.009 1.446
N2 S1 #1 C1 43 18 1 0 101.699 98.014 3.685 0.420 1.449
O2 S2 #2 O6 32 18 32 0 120.901 120.924 -0.023 0.000 1.569
O2 S2 #2 N1 32 18 43 0 108.093 108.548 -0.455 0.007 1.569
O2 S2 #2 C2 32 18 1 0 107.410 107.066 0.344 0.004 1.446
O6 S2 #2 N1 32 18 43 0 110.443 108.548 1.895 0.122 1.569
O6 S2 #2 C2 32 18 1 0 106.549 107.066 -0.517 0.009 1.446
N1 S2 #2 C2 43 18 1 0 101.698 98.014 3.684 0.420 1.449
N1 O1 #3 C3 43 6 1 0 108.020 105.462 2.558 0.231 1.642
N2 O3 #5 C4 43 6 1 0 108.021 105.462 2.559 0.232 1.642
S2 N1 #9 O1 18 43 6 0 106.341 104.311 2.030 0.149 1.673
S2 N1 #9 N2 18 43 43 0 111.381 109.036 2.345 0.163 1.379
O1 N1 #9 N2 6 43 43 0 111.865 108.652 3.213 0.355 1.603
S1 N2 #10 O3 18 43 6 0 106.342 104.311 2.031 0.149 1.673
S1 N2 #10 N1 18 43 43 0 111.380 109.036 2.344 0.163 1.379
O3 N2 #10 N1 6 43 43 0 111.866 108.652 3.214 0.355 1.603
S1 C1 #11 H1 18 1 5 0 109.350 106.855 2.495 0.089 0.663
S1 C1 #11 H2 18 1 5 0 109.955 106.855 3.100 0.137 0.663
S1 C1 #11 H3 18 1 5 0 107.473 106.855 0.618 0.006 0.663
H1 C1 #11 H2 5 1 5 0 111.500 108.836 2.664 0.079 0.516
H1 C1 #11 H3 5 1 5 0 109.302 108.836 0.466 0.002 0.516
H2 C1 #11 H3 5 1 5 0 109.170 108.836 0.334 0.001 0.516
S2 C2 #12 H4 18 1 5 0 109.351 106.855 2.496 0.089 0.663
S2 C2 #12 H5 18 1 5 0 107.471 106.855 0.616 0.005 0.663
S2 C2 #12 H6 18 1 5 0 109.956 106.855 3.101 0.137 0.663
H4 C2 #12 H5 5 1 5 0 109.298 108.836 0.462 0.002 0.516
H4 C2 #12 H6 5 1 5 0 111.506 108.836 2.670 0.079 0.516
H5 C2 #12 H6 5 1 5 0 109.169 108.836 0.333 0.001 0.516
O1 C3 #13 H7 6 1 5 0 108.179 108.577 -0.398 0.003 0.781
O1 C3 #13 H8 6 1 5 0 110.151 108.577 1.574 0.042 0.781
O1 C3 #13 H9 6 1 5 0 111.147 108.577 2.570 0.111 0.781
H7 C3 #13 H8 5 1 5 0 108.550 108.836 -0.286 0.001 0.516
H7 C3 #13 H9 5 1 5 0 108.582 108.836 -0.254 0.001 0.516
H8 C3 #13 H9 5 1 5 0 110.158 108.836 1.322 0.020 0.516
O3 C4 #14 H10 6 1 5 0 108.180 108.577 -0.397 0.003 0.781
O3 C4 #14 H11 6 1 5 0 110.152 108.577 1.575 0.042 0.781
O3 C4 #14 H12 6 1 5 0 111.141 108.577 2.564 0.111 0.781
H10 C4 #14 H11 5 1 5 0 108.551 108.836 -0.285 0.001 0.516
H10 C4 #14 H12 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H11 C4 #14 H12 5 1 5 0 110.158 108.836 1.322 0.020 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9017
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O4 S1 #1 O5 32 18 32 0 120.900 -0.024 0.002 0.000 0.404
O5 S1 #1 O4 32 18 32 0 120.900 -0.024 -0.002 0.000 0.404
O4 S1 #1 N2 32 18 43 0 108.092 -0.456 0.002 -0.001 0.384
N2 S1 #1 O4 43 18 32 0 108.092 -0.456 0.040 -0.013 0.281
O4 S1 #1 C1 32 18 1 0 107.410 0.344 0.002 0.001 0.390
C1 S1 #1 O4 1 18 32 0 107.410 0.344 0.012 -0.001 -0.091
O5 S1 #1 N2 32 18 43 0 110.445 1.897 -0.002 -0.004 0.384
N2 S1 #1 O5 43 18 32 0 110.445 1.897 0.040 0.053 0.281
O5 S1 #1 C1 32 18 1 0 106.548 -0.518 -0.002 0.001 0.390
C1 S1 #1 O5 1 18 32 0 106.548 -0.518 0.012 0.001 -0.091
N2 S1 #1 C1 43 18 1 0 101.699 3.685 0.040 0.223 0.607
C1 S1 #1 N2 1 18 43 0 101.699 3.685 0.012 -0.001 -0.008
O2 S2 #2 O6 32 18 32 0 120.901 -0.023 0.002 0.000 0.404
O6 S2 #2 O2 32 18 32 0 120.901 -0.023 -0.002 0.000 0.404
O2 S2 #2 N1 32 18 43 0 108.093 -0.455 0.002 -0.001 0.384
N1 S2 #2 O2 43 18 32 0 108.093 -0.455 0.040 -0.013 0.281
O2 S2 #2 C2 32 18 1 0 107.410 0.344 0.002 0.001 0.390
C2 S2 #2 O2 1 18 32 0 107.410 0.344 0.012 -0.001 -0.091
O6 S2 #2 N1 32 18 43 0 110.443 1.895 -0.002 -0.004 0.384
N1 S2 #2 O6 43 18 32 0 110.443 1.895 0.040 0.053 0.281
O6 S2 #2 C2 32 18 1 0 106.549 -0.517 -0.002 0.001 0.390
C2 S2 #2 O6 1 18 32 0 106.549 -0.517 0.012 0.001 -0.091
N1 S2 #2 C2 43 18 1 0 101.698 3.684 0.040 0.223 0.607
C2 S2 #2 N1 1 18 43 0 101.698 3.684 0.012 -0.001 -0.008
N1 O1 #3 C3 43 6 1 0 108.020 2.558 0.021 0.040 0.300
C3 O1 #3 N1 1 6 43 0 108.020 2.558 0.007 0.013 0.300
N2 O3 #5 C4 43 6 1 0 108.021 2.559 0.021 0.040 0.300
C4 O3 #5 N2 1 6 43 0 108.021 2.559 0.007 0.013 0.300
S2 N1 #9 O1 18 43 6 0 106.341 2.030 0.040 0.101 0.500
O1 N1 #9 S2 6 43 18 0 106.341 2.030 0.021 0.032 0.300
S2 N1 #9 N2 18 43 43 0 111.381 2.345 0.040 0.117 0.500
N2 N1 #9 S2 43 43 18 0 111.381 2.345 0.029 0.051 0.300
O1 N1 #9 N2 6 43 43 0 111.865 3.213 0.021 0.051 0.300
N2 N1 #9 O1 43 43 6 0 111.865 3.213 0.029 0.070 0.300
S1 N2 #10 O3 18 43 6 0 106.342 2.031 0.040 0.101 0.500
O3 N2 #10 S1 6 43 18 0 106.342 2.031 0.021 0.032 0.300
S1 N2 #10 N1 18 43 43 0 111.380 2.344 0.040 0.117 0.500
N1 N2 #10 S1 43 43 18 0 111.380 2.344 0.029 0.051 0.300
O3 N2 #10 N1 6 43 43 0 111.866 3.214 0.021 0.051 0.300
N1 N2 #10 O3 43 43 6 0 111.866 3.214 0.029 0.070 0.300
S1 C1 #11 H1 18 1 5 0 109.350 2.495 0.012 0.016 0.218
H1 C1 #11 S1 5 1 18 0 109.350 2.495 -0.002 -0.002 0.121
S1 C1 #11 H2 18 1 5 0 109.955 3.100 0.012 0.020 0.218
H2 C1 #11 S1 5 1 18 0 109.955 3.100 -0.002 -0.002 0.121
S1 C1 #11 H3 18 1 5 0 107.473 0.618 0.012 0.004 0.218
H3 C1 #11 S1 5 1 18 0 107.473 0.618 0.000 0.000 0.121
H1 C1 #11 H2 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115
H2 C1 #11 H1 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115
H1 C1 #11 H3 5 1 5 0 109.302 0.466 -0.002 0.000 0.115
H3 C1 #11 H1 5 1 5 0 109.302 0.466 0.000 0.000 0.115
H2 C1 #11 H3 5 1 5 0 109.170 0.334 -0.002 0.000 0.115
H3 C1 #11 H2 5 1 5 0 109.170 0.334 0.000 0.000 0.115
S2 C2 #12 H4 18 1 5 0 109.351 2.496 0.012 0.016 0.218
H4 C2 #12 S2 5 1 18 0 109.351 2.496 -0.002 -0.002 0.121
S2 C2 #12 H5 18 1 5 0 107.471 0.616 0.012 0.004 0.218
H5 C2 #12 S2 5 1 18 0 107.471 0.616 0.000 0.000 0.121
S2 C2 #12 H6 18 1 5 0 109.956 3.101 0.012 0.020 0.218
H6 C2 #12 S2 5 1 18 0 109.956 3.101 -0.002 -0.002 0.121
H4 C2 #12 H5 5 1 5 0 109.298 0.462 -0.002 0.000 0.115
H5 C2 #12 H4 5 1 5 0 109.298 0.462 0.000 0.000 0.115
H4 C2 #12 H6 5 1 5 0 111.506 2.670 -0.002 -0.002 0.115
H6 C2 #12 H4 5 1 5 0 111.506 2.670 -0.002 -0.002 0.115
H5 C2 #12 H6 5 1 5 0 109.169 0.333 0.000 0.000 0.115
H6 C2 #12 H5 5 1 5 0 109.169 0.333 -0.002 0.000 0.115
O1 C3 #13 H7 6 1 5 0 108.179 -0.398 0.007 -0.003 0.436
H7 C3 #13 O1 5 1 6 0 108.179 -0.398 0.000 0.000 0.013
O1 C3 #13 H8 6 1 5 0 110.151 1.574 0.007 0.011 0.436
H8 C3 #13 O1 5 1 6 0 110.151 1.574 0.001 0.000 0.013
O1 C3 #13 H9 6 1 5 0 111.147 2.570 0.007 0.019 0.436
H9 C3 #13 O1 5 1 6 0 111.147 2.570 0.001 0.000 0.013
H7 C3 #13 H8 5 1 5 0 108.550 -0.286 0.000 0.000 0.115
H8 C3 #13 H7 5 1 5 0 108.550 -0.286 0.001 0.000 0.115
H7 C3 #13 H9 5 1 5 0 108.582 -0.254 0.000 0.000 0.115
H9 C3 #13 H7 5 1 5 0 108.582 -0.254 0.001 0.000 0.115
H8 C3 #13 H9 5 1 5 0 110.158 1.322 0.001 0.000 0.115
H9 C3 #13 H8 5 1 5 0 110.158 1.322 0.001 0.000 0.115
O3 C4 #14 H10 6 1 5 0 108.180 -0.397 0.007 -0.003 0.436
H10 C4 #14 O3 5 1 6 0 108.180 -0.397 0.000 0.000 0.013
O3 C4 #14 H11 6 1 5 0 110.152 1.575 0.007 0.011 0.436
H11 C4 #14 O3 5 1 6 0 110.152 1.575 0.001 0.000 0.013
O3 C4 #14 H12 6 1 5 0 111.141 2.564 0.007 0.019 0.436
H12 C4 #14 O3 5 1 6 0 111.141 2.564 0.001 0.000 0.013
H10 C4 #14 H11 5 1 5 0 108.551 -0.285 0.000 0.000 0.115
H11 C4 #14 H10 5 1 5 0 108.551 -0.285 0.001 0.000 0.115
H10 C4 #14 H12 5 1 5 0 108.584 -0.252 0.000 0.000 0.115
H12 C4 #14 H10 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H11 C4 #14 H12 5 1 5 0 110.158 1.322 0.001 0.000 0.115
H12 C4 #14 H11 5 1 5 0 110.158 1.322 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5929
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 O1 N2 #10 18 43 6 43 -52.066 0.000 0.000
S2 N1 N2 O1 #3 18 43 43 6 54.369 0.000 0.000
O1 N1 N2 S2 #2 6 43 43 18 -54.639 0.000 0.000
S1 N2 O3 N1 #9 18 43 6 43 -52.065 0.000 0.000
S1 N2 N1 O3 #5 18 43 43 6 54.368 0.000 0.000
O3 N2 N1 S1 #1 6 43 43 18 -54.638 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #10 O3 #5 C4 18 43 6 1 0 -108.808 0.251 0.000 0.000 0.274
S1 N2 #10 N1 #9 S2 18 43 43 18 0 100.497 0.285 0.000 0.000 0.375
S1 N2 #10 N1 #9 O1 18 43 43 6 0 -140.642 0.276 0.000 0.000 0.375
S2 N1 #9 O1 #3 C3 18 43 6 1 0 -108.807 0.251 0.000 0.000 0.274
S2 N1 #9 N2 #10 O3 18 43 43 6 0 -140.641 0.276 0.000 0.000 0.375
O1 N1 #9 S2 #2 O2 6 43 18 32 0 62.300 0.001 0.000 0.000 0.350
O1 N1 #9 S2 #2 O6 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350
O1 N1 #9 S2 #2 C2 6 43 18 1 0 -50.598 0.021 0.000 0.000 0.350
O1 N1 #9 N2 #10 O3 6 43 43 6 0 -21.780 0.266 0.000 0.000 0.375
O2 S2 #2 N1 #9 N2 32 18 43 43 0 -175.588 0.005 0.000 0.000 0.350
O2 S2 #2 C2 #12 H4 32 18 1 5 0 -173.407 0.019 0.000 0.585 0.388
O2 S2 #2 C2 #12 H5 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388
O2 S2 #2 C2 #12 H6 32 18 1 5 0 -50.663 0.373 0.000 0.585 0.388
O3 N2 #10 S1 #1 O4 6 43 18 32 0 62.300 0.001 0.000 0.000 0.350
O3 N2 #10 S1 #1 O5 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350
O3 N2 #10 S1 #1 C1 6 43 18 1 0 -50.599 0.021 0.000 0.000 0.350
O4 S1 #1 N2 #10 N1 32 18 43 43 0 -175.586 0.005 0.000 0.000 0.350
O4 S1 #1 C1 #11 H1 32 18 1 5 0 -173.402 0.019 0.000 0.585 0.388
O4 S1 #1 C1 #11 H2 32 18 1 5 0 -50.666 0.373 0.000 0.585 0.388
O4 S1 #1 C1 #11 H3 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388
O5 S1 #1 N2 #10 N1 32 18 43 43 0 -41.291 0.077 0.000 0.000 0.350
O5 S1 #1 C1 #11 H1 32 18 1 5 0 55.707 0.404 0.000 0.585 0.388
O5 S1 #1 C1 #11 H2 32 18 1 5 0 178.443 0.001 0.000 0.585 0.388
O5 S1 #1 C1 #11 H3 32 18 1 5 0 -62.837 0.465 0.000 0.585 0.388
O6 S2 #2 N1 #9 N2 32 18 43 43 0 -41.292 0.077 0.000 0.000 0.350
O6 S2 #2 C2 #12 H4 32 18 1 5 0 55.700 0.404 0.000 0.585 0.388
O6 S2 #2 C2 #12 H5 32 18 1 5 0 -62.838 0.465 0.000 0.585 0.388
O6 S2 #2 C2 #12 H6 32 18 1 5 0 178.444 0.001 0.000 0.585 0.388
N1 S2 #2 C2 #12 H4 43 18 1 5 0 -59.997 -0.309 0.000 -0.412 0.121
N1 S2 #2 C2 #12 H5 43 18 1 5 0 -178.535 0.000 0.000 -0.412 0.121
N1 S2 #2 C2 #12 H6 43 18 1 5 0 62.747 -0.325 0.000 -0.412 0.121
N1 O1 #3 C3 #13 H7 43 6 1 5 0 177.082 0.001 0.000 0.000 0.200
N1 O1 #3 C3 #13 H8 43 6 1 5 0 -64.417 0.003 0.000 0.000 0.200
N1 O1 #3 C3 #13 H9 43 6 1 5 0 57.962 0.001 0.000 0.000 0.200
N1 N2 #10 S1 #1 C1 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350
N1 N2 #10 O3 #5 C4 43 43 6 1 0 129.387 0.258 0.000 0.000 0.274
N2 S1 #1 C1 #11 H1 43 18 1 5 0 -59.992 -0.309 0.000 -0.412 0.121
N2 S1 #1 C1 #11 H2 43 18 1 5 0 62.743 -0.325 0.000 -0.412 0.121
N2 S1 #1 C1 #11 H3 43 18 1 5 0 -178.536 0.000 0.000 -0.412 0.121
N2 O3 #5 C4 #14 H10 43 6 1 5 0 177.083 0.001 0.000 0.000 0.200
N2 O3 #5 C4 #14 H11 43 6 1 5 0 -64.414 0.003 0.000 0.000 0.200
N2 O3 #5 C4 #14 H12 43 6 1 5 0 57.963 0.001 0.000 0.000 0.200
N2 N1 #9 S2 #2 C2 43 43 18 1 0 71.514 0.031 0.000 0.000 0.350
N2 N1 #9 O1 #3 C3 43 43 6 1 0 129.388 0.258 0.000 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 4.8205
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.151 9.111 34.573 -25.462 45.219 4.820
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #2 S1 #1 3.658 -0.143 0.812 -0.955 119.302 3.997 0.268
O1 #3 S1 #1 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133
O2 #4 O1 #3 2.975 0.228 0.744 -0.516 10.543 3.590 0.076
O3 #5 S2 #2 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133
O3 #5 O1 #3 2.520 2.377 3.796 -1.418 3.762 3.558 0.076
O4 #6 O3 #5 2.975 0.228 0.744 -0.516 10.543 3.590 0.076
O5 #7 S2 #2 3.432 -0.022 0.532 -0.554 -82.618 3.830 0.136
O5 #7 O3 #5 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076
O6 #8 S1 #1 3.432 -0.022 0.532 -0.555 -82.619 3.830 0.136
O6 #8 O1 #3 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076
O6 #8 O5 #7 2.889 0.474 1.134 -0.660 47.744 3.620 0.076
N1 #9 O4 #6 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072
N1 #9 O5 #7 2.917 0.721 1.478 -0.758 12.059 3.767 0.072
N2 #10 O2 #4 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072
N2 #10 O6 #8 2.917 0.721 1.478 -0.758 12.059 3.767 0.072
C1 #11 S2 #2 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135
C1 #11 O1 #3 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068
C1 #11 O3 #5 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068
C1 #11 N1 #9 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070
C2 #12 S1 #1 4.680 -0.076 0.015 -0.091 9.844 3.968 0.135
C2 #12 O1 #3 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068
C2 #12 O3 #5 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068
C2 #12 N2 #10 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070
C3 #13 S1 #1 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135
C3 #13 S2 #2 3.433 0.110 0.801 -0.691 26.685 3.968 0.135
C3 #13 O2 #4 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069
C3 #13 O3 #5 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068
C3 #13 N2 #10 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070
C3 #13 C1 #11 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068
C3 #13 C2 #12 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068
C4 #14 S1 #1 3.433 0.110 0.801 -0.691 26.685 3.968 0.135
C4 #14 S2 #2 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135
C4 #14 O1 #3 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068
C4 #14 O4 #6 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069
C4 #14 N1 #9 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070
C4 #14 C1 #11 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068
C4 #14 C2 #12 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068
H1 #15 O1 #3 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035
H1 #15 O3 #5 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035
H1 #15 O4 #6 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H1 #15 O5 #7 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H1 #15 N1 #9 2.849 0.178 0.431 -0.254 0.000 3.563 0.030
H1 #15 N2 #10 2.912 0.119 0.339 -0.220 0.000 3.563 0.030
H1 #15 C3 #13 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H2 #16 O3 #5 2.517 0.484 0.912 -0.428 0.000 3.325 0.035
H2 #16 O4 #6 2.807 0.090 0.315 -0.225 0.000 3.368 0.034
H2 #16 O5 #7 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034
H2 #16 N1 #9 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030
H2 #16 N2 #10 2.947 0.093 0.297 -0.204 0.000 3.563 0.030
H2 #16 C4 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H3 #17 O4 #6 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H3 #17 O5 #7 2.840 0.067 0.276 -0.209 0.000 3.368 0.034
H3 #17 N2 #10 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030
H4 #18 O1 #3 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035
H4 #18 O2 #4 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H4 #18 O3 #5 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035
H4 #18 O6 #8 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H4 #18 N1 #9 2.912 0.119 0.339 -0.220 0.000 3.563 0.030
H4 #18 N2 #10 2.850 0.178 0.431 -0.253 0.000 3.563 0.030
H4 #18 C4 #14 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H5 #19 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H5 #19 O6 #8 2.840 0.067 0.276 -0.209 0.000 3.368 0.034
H5 #19 N1 #9 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030
H6 #20 O1 #3 2.517 0.484 0.912 -0.428 0.000 3.325 0.035
H6 #20 O2 #4 2.807 0.090 0.316 -0.225 0.000 3.368 0.034
H6 #20 O6 #8 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034
H6 #20 N1 #9 2.947 0.093 0.297 -0.204 0.000 3.563 0.030
H6 #20 N2 #10 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030
H6 #20 C3 #13 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H7 #21 N1 #9 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030
H8 #22 S1 #1 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054
H8 #22 S2 #2 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054
H8 #22 O3 #5 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H8 #22 N1 #9 2.605 0.639 1.090 -0.451 0.000 3.563 0.030
H8 #22 N2 #10 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030
H8 #22 C1 #11 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H8 #22 H1 #15 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H9 #23 S2 #2 3.228 0.005 0.243 -0.238 0.000 3.643 0.054
H9 #23 O2 #4 2.706 0.190 0.475 -0.285 0.000 3.368 0.034
H9 #23 N1 #9 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
H9 #23 N2 #10 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030
H10 #24 N2 #10 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030
H11 #25 S1 #1 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054
H11 #25 S2 #2 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054
H11 #25 O1 #3 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H11 #25 N1 #9 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030
H11 #25 N2 #10 2.605 0.639 1.090 -0.451 0.000 3.563 0.030
H11 #25 C2 #12 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H11 #25 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H12 #26 S1 #1 3.228 0.005 0.243 -0.238 0.000 3.643 0.054
H12 #26 O4 #6 2.706 0.190 0.475 -0.285 0.000 3.368 0.034
H12 #26 N1 #9 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030
H12 #26 N2 #10 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAHBAP
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 10
N2 #5 10 C6 #6 2 C5 #7 2 C4 #8 2
C3 #9 2 C2 #10 3 C7 #11 3 C8 #12 1
C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5
H1 #17 21 H81 #18 5 H82 #19 5 H83 #20 5
H91 #21 5 H92 #22 5 H93 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O
N2 #5 NC=O C6 #6 C=C C5 #7 C=C C4 #8 C=C
C3 #9 C=C C2 #10 C=ON C7 #11 C=ON C8 #12 CR
C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC
H1 #17 HO H81 #18 HC H82 #19 HC H83 #20 HC
H91 #21 HC H92 #22 HC H93 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.435 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.134
N2 #5 -0.660 C6 #6 0.123 C5 #7 -0.150 C4 #8 -0.150
C3 #9 -0.136 C2 #10 0.616 C7 #11 0.616 C8 #12 0.300
C9 #13 0.300 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H1 #17 0.400 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000
H91 #21 0.000 H92 #22 0.000 H93 #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 C6 #6 0.000 C5 #7 0.000 C4 #8 0.000
C3 #9 0.000 C2 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H1 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000
H91 #21 0.000 H92 #22 0.000 H93 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.42849
Bond Stretching 1.21001
Angle Bending 8.52394
Out-of-Plane Bending -0.06568
Stretch-Bend 0.73660
Bond Torsion
Rotatable Bonds 5.20610
Ring Bonds 1.85708
Total Torsion 7.06318
Nonbonded
vdW Repulsion 47.28774
vdW Attraction -24.30702
Net vdW 22.98073
Electrostatic 0.97971
RMS gradient = 2.08E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #4 6 10 0 1.411 1.410 0.001 0.001 5.982
O1 #1 H1 #17 6 21 0 0.980 0.972 0.008 0.039 7.794
O2 #2 C2 #10 7 3 0 1.228 1.222 0.006 0.038 12.950
O3 #3 C7 #11 7 3 0 1.232 1.222 0.010 0.093 12.950
N1 #4 C6 #6 10 2 0 1.373 1.362 0.011 0.057 6.329
N1 #4 C2 #10 10 3 0 1.377 1.369 0.008 0.029 5.829
N2 #5 C7 #11 10 3 0 1.390 1.369 0.021 0.177 5.829
N2 #5 C8 #12 10 1 0 1.453 1.436 0.017 0.089 4.664
N2 #5 C9 #13 10 1 0 1.456 1.436 0.020 0.128 4.664
C6 #6 C5 #7 2 2 0 1.344 1.333 0.011 0.087 9.505
C6 #6 C7 #11 2 3 1 1.491 1.468 0.023 0.164 4.565
C5 #7 C4 #8 2 2 1 1.447 1.430 0.017 0.111 5.310
C5 #7 H3 #14 2 5 0 1.086 1.083 0.003 0.004 5.170
C4 #8 C3 #9 2 2 0 1.342 1.333 0.009 0.051 9.505
C4 #8 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #9 C2 #10 2 3 1 1.489 1.468 0.021 0.137 4.565
C3 #9 H5 #16 2 5 0 1.082 1.083 -0.001 0.000 5.170
C8 #12 H81 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H82 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #12 H83 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H91 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766
C9 #13 H92 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H93 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.2100
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 10 6 21 0 101.524 99.688 1.836 0.067 0.923
O1 N1 #4 C6 6 10 2 0 117.794 111.609 6.185 1.128 1.405
O1 N1 #4 C2 6 10 3 0 117.131 110.133 6.998 0.980 0.960
C6 N1 #4 C2 2 10 3 0 124.838 120.703 4.135 0.364 1.000
C7 N2 #5 C8 3 10 1 0 118.430 119.600 -1.170 0.025 0.821
C7 N2 #5 C9 3 10 1 0 124.870 119.600 5.270 0.481 0.821
C8 N2 #5 C9 1 10 1 0 115.954 117.909 -1.955 0.095 1.117
N1 C6 #6 C5 10 2 2 0 119.489 120.828 -1.339 0.040 1.003
N1 C6 #6 C7 10 2 3 1 122.675 115.698 6.977 1.055 1.039
C5 C6 #6 C7 2 2 3 1 117.814 111.297 6.517 0.484 0.545
C6 C5 #7 C4 2 2 2 1 119.825 121.550 -1.725 0.049 0.747
C6 C5 #7 H3 2 2 5 0 121.509 121.004 0.505 0.003 0.535
C4 C5 #7 H3 2 2 5 1 118.663 118.442 0.221 0.000 0.463
C5 C4 #8 C3 2 2 2 1 120.922 121.550 -0.628 0.006 0.747
C5 C4 #8 H4 2 2 5 1 118.115 118.442 -0.327 0.001 0.463
C3 C4 #8 H4 2 2 5 0 120.961 121.004 -0.043 0.000 0.535
C4 C3 #9 C2 2 2 3 1 119.643 111.297 8.346 0.784 0.545
C4 C3 #9 H5 2 2 5 0 123.270 121.004 2.266 0.059 0.535
C2 C3 #9 H5 3 2 5 1 117.084 117.291 -0.207 0.000 0.487
O2 C2 #10 N1 7 3 10 0 123.649 127.152 -3.503 0.250 0.907
O2 C2 #10 C3 7 3 2 1 121.126 122.623 -1.497 0.046 0.936
N1 C2 #10 C3 10 3 2 1 115.225 111.721 3.504 0.274 1.042
O3 C7 #11 N2 7 3 10 0 123.233 127.152 -3.919 0.314 0.907
O3 C7 #11 C6 7 3 2 1 118.594 122.623 -4.029 0.343 0.936
N2 C7 #11 C6 10 3 2 1 118.097 111.721 6.376 0.887 1.042
N2 C8 #12 H81 10 1 5 0 108.593 107.646 0.947 0.014 0.740
N2 C8 #12 H82 10 1 5 0 112.349 107.646 4.703 0.347 0.740
N2 C8 #12 H83 10 1 5 0 108.973 107.646 1.327 0.028 0.740
H81 C8 #12 H82 5 1 5 0 108.735 108.836 -0.101 0.000 0.516
H81 C8 #12 H83 5 1 5 0 109.478 108.836 0.642 0.005 0.516
H82 C8 #12 H83 5 1 5 0 108.680 108.836 -0.156 0.000 0.516
N2 C9 #13 H91 10 1 5 0 112.214 107.646 4.568 0.328 0.740
N2 C9 #13 H92 10 1 5 0 108.727 107.646 1.081 0.019 0.740
N2 C9 #13 H93 10 1 5 0 109.019 107.646 1.373 0.030 0.740
H91 C9 #13 H92 5 1 5 0 109.544 108.836 0.708 0.006 0.516
H91 C9 #13 H93 5 1 5 0 108.014 108.836 -0.822 0.008 0.516
H92 C9 #13 H93 5 1 5 0 109.284 108.836 0.448 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 8.5239
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 10 6 21 0 101.524 1.836 0.001 0.002 0.419
H1 O1 #1 N1 21 6 10 0 101.524 1.836 0.008 0.006 0.158
O1 N1 #4 C6 6 10 2 0 117.794 6.185 0.001 0.006 0.300
C6 N1 #4 O1 2 10 6 0 117.794 6.185 0.011 0.053 0.300
O1 N1 #4 C2 6 10 3 0 117.131 6.998 0.001 0.011 0.513
C2 N1 #4 O1 3 10 6 0 117.131 6.998 0.008 0.074 0.497
C6 N1 #4 C2 2 10 3 0 124.838 4.135 0.011 0.035 0.300
C2 N1 #4 C6 3 10 2 0 124.838 4.135 0.008 0.026 0.300
C7 N2 #5 C8 3 10 1 0 118.430 -1.170 0.021 -0.021 0.340
C8 N2 #5 C7 1 10 3 0 118.430 -1.170 0.017 0.001 -0.021
C7 N2 #5 C9 3 10 1 0 124.870 5.270 0.021 0.094 0.340
C9 N2 #5 C7 1 10 3 0 124.870 5.270 0.020 -0.006 -0.021
C8 N2 #5 C9 1 10 1 0 115.954 -1.955 0.017 -0.005 0.063
C9 N2 #5 C8 1 10 1 0 115.954 -1.955 0.020 -0.006 0.063
N1 C6 #6 C5 10 2 2 0 119.489 -1.339 0.011 -0.011 0.300
C5 C6 #6 N1 2 2 10 0 119.489 -1.339 0.011 -0.012 0.300
N1 C6 #6 C7 10 2 3 1 122.675 6.977 0.011 0.059 0.300
C7 C6 #6 N1 3 2 10 1 122.675 6.977 0.023 0.120 0.300
C5 C6 #6 C7 2 2 3 2 117.814 6.517 0.011 0.029 0.155
C7 C6 #6 C5 3 2 2 2 117.814 6.517 0.023 0.042 0.112
C6 C5 #7 C4 2 2 2 1 119.825 -1.725 0.011 -0.011 0.219
C4 C5 #7 C6 2 2 2 1 119.825 -1.725 0.017 -0.019 0.250
C6 C5 #7 H3 2 2 5 0 121.509 0.505 0.011 0.003 0.207
H3 C5 #7 C6 5 2 2 0 121.509 0.505 0.003 0.001 0.157
C4 C5 #7 H3 2 2 5 1 118.663 0.221 0.017 0.003 0.267
H3 C5 #7 C4 5 2 2 1 118.663 0.221 0.003 0.000 0.159
C5 C4 #8 C3 2 2 2 1 120.922 -0.628 0.017 -0.007 0.250
C3 C4 #8 C5 2 2 2 1 120.922 -0.628 0.009 -0.003 0.219
C5 C4 #8 H4 2 2 5 1 118.115 -0.327 0.017 -0.004 0.267
H4 C4 #8 C5 5 2 2 1 118.115 -0.327 0.003 0.000 0.159
C3 C4 #8 H4 2 2 5 0 120.961 -0.043 0.009 0.000 0.207
H4 C4 #8 C3 5 2 2 0 120.961 -0.043 0.003 0.000 0.157
C4 C3 #9 C2 2 2 3 2 119.643 8.346 0.009 0.028 0.155
C2 C3 #9 C4 3 2 2 2 119.643 8.346 0.021 0.049 0.112
C4 C3 #9 H5 2 2 5 0 123.270 2.266 0.009 0.010 0.207
H5 C3 #9 C4 5 2 2 0 123.270 2.266 -0.001 -0.001 0.157
C2 C3 #9 H5 3 2 5 1 117.084 -0.207 0.021 -0.003 0.264
H5 C3 #9 C2 5 2 3 1 117.084 -0.207 -0.001 0.000 0.156
O2 C2 #10 N1 7 3 10 0 123.649 -3.503 0.006 -0.044 0.771
N1 C2 #10 O2 10 3 7 0 123.649 -3.503 0.008 -0.026 0.353
O2 C2 #10 C3 7 3 2 1 121.126 -1.497 0.006 -0.019 0.794
C3 C2 #10 O2 2 3 7 1 121.126 -1.497 0.021 -0.017 0.214
N1 C2 #10 C3 10 3 2 1 115.225 3.504 0.008 0.045 0.600
C3 C2 #10 N1 2 3 10 1 115.225 3.504 0.021 0.055 0.298
O3 C7 #11 N2 7 3 10 0 123.233 -3.919 0.010 -0.077 0.771
N2 C7 #11 O3 10 3 7 0 123.233 -3.919 0.021 -0.073 0.353
O3 C7 #11 C6 7 3 2 1 118.594 -4.029 0.010 -0.081 0.794
C6 C7 #11 O3 2 3 7 1 118.594 -4.029 0.023 -0.050 0.214
N2 C7 #11 C6 10 3 2 1 118.097 6.376 0.021 0.202 0.600
C6 C7 #11 N2 2 3 10 1 118.097 6.376 0.023 0.109 0.298
N2 C8 #12 H81 10 1 5 0 108.593 0.947 0.017 0.010 0.261
H81 C8 #12 N2 5 1 10 0 108.593 0.947 0.001 0.000 0.043
N2 C8 #12 H82 10 1 5 0 112.349 4.703 0.017 0.051 0.261
H82 C8 #12 N2 5 1 10 0 112.349 4.703 0.000 0.000 0.043
N2 C8 #12 H83 10 1 5 0 108.973 1.327 0.017 0.014 0.261
H83 C8 #12 N2 5 1 10 0 108.973 1.327 0.001 0.000 0.043
H81 C8 #12 H82 5 1 5 0 108.735 -0.101 0.001 0.000 0.115
H82 C8 #12 H81 5 1 5 0 108.735 -0.101 0.000 0.000 0.115
H81 C8 #12 H83 5 1 5 0 109.478 0.642 0.001 0.000 0.115
H83 C8 #12 H81 5 1 5 0 109.478 0.642 0.001 0.000 0.115
H82 C8 #12 H83 5 1 5 0 108.680 -0.156 0.000 0.000 0.115
H83 C8 #12 H82 5 1 5 0 108.680 -0.156 0.001 0.000 0.115
N2 C9 #13 H91 10 1 5 0 112.214 4.568 0.020 0.060 0.261
H91 C9 #13 N2 5 1 10 0 112.214 4.568 -0.002 -0.001 0.043
N2 C9 #13 H92 10 1 5 0 108.727 1.081 0.020 0.014 0.261
H92 C9 #13 N2 5 1 10 0 108.727 1.081 0.001 0.000 0.043
N2 C9 #13 H93 10 1 5 0 109.019 1.373 0.020 0.018 0.261
H93 C9 #13 N2 5 1 10 0 109.019 1.373 0.001 0.000 0.043
H91 C9 #13 H92 5 1 5 0 109.544 0.708 -0.002 0.000 0.115
H92 C9 #13 H91 5 1 5 0 109.544 0.708 0.001 0.000 0.115
H91 C9 #13 H93 5 1 5 0 108.014 -0.822 -0.002 0.000 0.115
H93 C9 #13 H91 5 1 5 0 108.014 -0.822 0.001 0.000 0.115
H92 C9 #13 H93 5 1 5 0 109.284 0.448 0.001 0.000 0.115
H93 C9 #13 H92 5 1 5 0 109.284 0.448 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7366
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 C6 C2 #10 6 10 2 3 -4.731 -0.010 -0.020
O1 N1 C2 C6 #6 6 10 3 2 4.703 -0.010 -0.020
C6 N1 C2 O1 #1 2 10 3 6 -5.100 -0.011 -0.020
C7 N2 C8 C9 #13 3 10 1 1 8.450 -0.031 -0.020
C7 N2 C9 C8 #12 3 10 1 1 -9.062 -0.036 -0.020
C8 N2 C9 C7 #11 1 10 1 3 8.263 -0.030 -0.020
N1 C6 C5 C7 #11 10 2 2 3 1.468 0.001 0.020
N1 C6 C7 C5 #7 10 2 3 2 -1.518 0.001 0.020
C5 C6 C7 N1 #4 2 2 3 10 1.445 0.001 0.020
C6 C5 C4 H3 #14 2 2 2 5 0.567 0.000 0.013
C6 C5 H3 C4 #8 2 2 5 2 -0.577 0.000 0.013
C4 C5 H3 C6 #6 2 2 5 2 0.561 0.000 0.013
C5 C4 C3 H4 #15 2 2 2 5 0.487 0.000 0.013
C5 C4 H4 C3 #9 2 2 5 2 -0.474 0.000 0.013
C3 C4 H4 C5 #7 2 2 5 2 0.487 0.000 0.013
C4 C3 C2 H5 #16 2 2 3 5 0.573 0.000 0.012
C4 C3 H5 C2 #10 2 2 5 3 -0.596 0.000 0.012
C2 C3 H5 C4 #8 3 2 5 2 0.560 0.000 0.012
O2 C2 N1 C3 #9 7 3 10 2 -0.244 0.000 0.116
O2 C2 C3 N1 #4 7 3 2 10 0.238 0.000 0.116
N1 C2 C3 O2 #2 10 3 2 7 -0.225 0.000 0.116
O3 C7 N2 C6 #6 7 3 10 2 -2.862 0.021 0.116
O3 C7 C6 N2 #5 7 3 2 10 2.726 0.019 0.116
N2 C7 C6 O3 #3 10 3 2 7 -2.714 0.019 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0657
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #4 C6 #6 C5 6 10 2 2 0 175.527 0.036 0.000 6.000 0.000
O1 N1 #4 C6 #6 C7 6 10 2 3 2 -2.728 0.014 0.000 6.000 0.000
O1 N1 #4 C2 #10 O2 6 10 3 7 0 2.774 0.677 1.107 8.631 -0.452
O1 N1 #4 C2 #10 C3 6 10 3 2 2 -176.956 0.017 0.000 6.000 0.000
O2 C2 #10 N1 #4 C6 7 3 10 2 0 177.041 0.016 0.000 6.000 0.000
O2 C2 #10 C3 #9 C4 7 3 2 2 1 -177.747 0.003 0.362 1.978 0.000
O2 C2 #10 C3 #9 H5 7 3 2 5 1 1.609 0.002 0.000 2.046 0.000
O3 C7 #11 N2 #5 C8 7 3 10 1 0 -10.944 -0.224 -0.319 6.294 -0.147
O3 C7 #11 N2 #5 C9 7 3 10 1 0 179.374 0.001 -0.319 6.294 -0.147
O3 C7 #11 C6 #6 N1 7 3 2 10 1 114.920 2.056 0.000 2.500 0.000
O3 C7 #11 C6 #6 C5 7 3 2 2 1 -63.363 1.843 0.362 1.978 0.000
N1 C6 #6 C5 #7 C4 10 2 2 2 0 0.895 0.003 0.000 12.000 0.000
N1 C6 #6 C5 #7 H3 10 2 2 5 0 -178.440 0.009 0.000 12.000 0.000
N1 C6 #6 C7 #11 N2 10 2 3 10 1 -68.171 2.154 0.000 2.500 0.000
N1 C2 #10 C3 #9 C4 10 3 2 2 1 1.990 0.476 0.095 1.583 0.380
N1 C2 #10 C3 #9 H5 10 3 2 5 1 -178.654 0.001 0.000 1.395 0.227
N2 C7 #11 C6 #6 C5 10 3 2 2 1 113.546 1.728 0.095 1.583 0.380
C6 N1 #4 O1 #1 H1 2 10 6 21 0 -169.031 -0.051 1.200 0.500 -1.000
C6 N1 #4 C2 #10 C3 2 10 3 2 2 -2.689 0.013 0.000 6.000 0.000
C6 C5 #7 C4 #8 C3 2 2 2 2 1 -1.465 0.971 0.094 1.621 0.877
C6 C5 #7 C4 #8 H4 2 2 2 5 1 179.087 0.000 0.317 1.421 -0.870
C6 C7 #11 N2 #5 C8 2 3 10 1 2 172.301 0.108 0.000 6.000 0.000
C6 C7 #11 N2 #5 C9 2 3 10 1 2 2.618 0.013 0.000 6.000 0.000
C5 C6 #6 N1 #4 C2 2 2 10 3 0 1.295 0.003 0.000 6.000 0.000
C5 C4 #8 C3 #9 C2 2 2 2 3 0 -0.046 0.000 0.000 12.000 0.000
C5 C4 #8 C3 #9 H5 2 2 2 5 0 -179.360 0.001 0.000 12.000 0.000
C4 C5 #7 C6 #6 C7 2 2 2 3 0 179.236 0.002 0.000 12.000 0.000
C3 C4 #8 C5 #7 H3 2 2 2 5 1 177.888 -0.001 0.317 1.421 -0.870
C2 N1 #4 O1 #1 H1 3 10 6 21 0 5.651 -0.610 0.529 0.000 -1.163
C2 N1 #4 C6 #6 C7 3 10 2 3 2 -176.961 0.017 0.000 6.000 0.000
C2 C3 #9 C4 #8 H4 3 2 2 5 0 179.387 0.001 0.000 12.000 0.000
C7 N2 #5 C8 #12 H81 3 10 1 5 0 -108.195 0.527 -2.099 1.363 0.021
C7 N2 #5 C8 #12 H82 3 10 1 5 0 12.117 -1.997 -2.099 1.363 0.021
C7 N2 #5 C8 #12 H83 3 10 1 5 0 132.617 0.418 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H91 3 10 1 5 0 -23.865 -1.772 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H92 3 10 1 5 0 97.467 0.441 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H93 3 10 1 5 0 -143.475 0.291 -2.099 1.363 0.021
C7 C6 #6 C5 #7 H3 3 2 2 5 0 -0.099 0.000 0.000 12.000 0.000
C8 N2 #5 C9 #13 H91 1 10 1 5 0 166.224 0.097 0.000 0.000 0.779
C8 N2 #5 C9 #13 H92 1 10 1 5 0 -72.445 0.080 0.000 0.000 0.779
C8 N2 #5 C9 #13 H93 1 10 1 5 0 46.614 0.092 0.000 0.000 0.779
C9 N2 #5 C8 #12 H81 1 10 1 5 0 62.399 0.003 0.000 0.000 0.779
C9 N2 #5 C8 #12 H82 1 10 1 5 0 -177.289 0.004 0.000 0.000 0.779
C9 N2 #5 C8 #12 H83 1 10 1 5 0 -56.789 0.005 0.000 0.000 0.779
H3 C5 #7 C4 #8 H4 5 2 2 5 1 -1.559 -0.405 -0.406 1.767 0.000
H4 C4 #8 C3 #9 H5 5 2 2 5 0 0.072 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.0632
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.167 22.981 47.288 -24.307 0.980 5.206
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.712 0.838 1.673 -0.834 22.381 3.526 0.076
O3 #3 O1 #1 3.665 -0.072 0.046 -0.118 22.186 3.526 0.076
N1 #4 O3 #3 3.395 -0.035 0.218 -0.253 5.502 3.717 0.070
N2 #5 O1 #1 3.155 0.139 0.571 -0.431 29.788 3.742 0.071
N2 #5 N1 #4 3.181 0.286 0.819 -0.533 6.793 3.890 0.072
C6 #6 O2 #2 3.564 -0.027 0.198 -0.225 -4.848 3.916 0.061
C5 #7 O1 #1 3.619 -0.037 0.180 -0.217 4.435 3.936 0.063
C5 #7 O2 #2 4.050 -0.058 0.039 -0.098 6.924 3.916 0.061
C5 #7 O3 #3 2.960 0.853 1.598 -0.745 7.074 3.916 0.061
C5 #7 N2 #5 3.431 0.121 0.524 -0.403 7.086 4.055 0.068
C4 #8 O1 #1 4.150 -0.057 0.032 -0.089 5.164 3.936 0.063
C4 #8 O2 #2 3.562 -0.027 0.199 -0.226 5.896 3.916 0.061
C4 #8 O3 #3 4.328 -0.047 0.017 -0.063 6.485 3.916 0.061
C4 #8 N1 #4 2.741 3.453 5.150 -1.696 1.787 4.055 0.068
C3 #9 O1 #1 3.718 -0.053 0.129 -0.182 3.904 3.936 0.063
C3 #9 C6 #6 2.806 3.813 5.620 -1.807 -1.459 4.193 0.068
C2 #10 N2 #5 4.491 -0.046 0.013 -0.059 -29.722 3.938 0.070
C2 #10 C5 #7 2.822 2.791 4.270 -1.478 -8.007 4.095 0.067
C7 #11 O1 #1 2.837 1.108 1.997 -0.889 -23.129 3.799 0.067
C7 #11 C4 #8 3.774 -0.042 0.186 -0.228 -6.014 4.095 0.067
C7 #11 C3 #9 4.295 -0.062 0.036 -0.098 -6.379 4.095 0.067
C7 #11 C2 #10 3.805 -0.062 0.121 -0.183 24.483 3.984 0.068
C8 #12 O1 #1 4.200 -0.050 0.017 -0.067 -10.213 3.771 0.068
C8 #12 O3 #3 2.776 1.211 2.137 -0.926 -15.073 3.747 0.067
C8 #12 N1 #4 4.496 -0.045 0.011 -0.056 -2.927 3.914 0.070
C8 #12 C6 #6 3.800 -0.050 0.160 -0.210 2.396 4.075 0.067
C9 #13 O1 #1 3.156 0.162 0.594 -0.432 -13.538 3.771 0.068
C9 #13 O3 #3 3.653 -0.065 0.092 -0.157 -11.504 3.747 0.067
C9 #13 N1 #4 3.221 0.244 0.740 -0.496 -4.068 3.914 0.070
C9 #13 C6 #6 2.928 1.760 2.888 -1.128 3.098 4.075 0.067
C9 #13 C5 #7 3.841 -0.055 0.140 -0.196 -3.841 4.075 0.067
C9 #13 C2 #10 4.323 -0.055 0.022 -0.076 14.029 3.961 0.068
H3 #14 O3 #3 2.874 0.014 0.185 -0.171 -9.710 3.280 0.036
H3 #14 N1 #4 3.346 -0.024 0.066 -0.090 -1.468 3.563 0.030
H3 #14 N2 #5 3.607 -0.029 0.025 -0.055 -8.992 3.563 0.030
H3 #14 C3 #9 3.390 -0.003 0.099 -0.102 -1.473 3.793 0.025
H3 #14 C2 #10 3.908 -0.023 0.011 -0.034 7.747 3.633 0.027
H3 #14 C7 #11 2.637 0.643 1.079 -0.436 8.558 3.633 0.027
H4 #15 N1 #4 3.826 -0.025 0.012 -0.037 -1.716 3.563 0.030
H4 #15 C6 #6 3.379 -0.001 0.103 -0.104 1.344 3.793 0.025
H4 #15 C2 #10 3.450 -0.024 0.053 -0.077 6.570 3.633 0.027
H4 #15 H3 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H5 #16 O2 #2 2.618 0.224 0.536 -0.312 -7.981 3.280 0.036
H5 #16 N1 #4 3.388 -0.026 0.056 -0.083 -1.451 3.563 0.030
H5 #16 C6 #6 3.887 -0.024 0.018 -0.042 1.561 3.793 0.025
H5 #16 C5 #7 3.433 -0.009 0.085 -0.094 -1.609 3.793 0.025
H5 #16 H4 #15 2.494 0.047 0.181 -0.134 2.203 2.970 0.022
H1 #17 O2 #2 2.121 0.013 0.109 -0.095 -34.873 2.443 0.019
H1 #17 C6 #6 3.121 -0.017 0.093 -0.110 3.877 3.403 0.031
H1 #17 C2 #10 2.253 1.497 2.263 -0.765 26.624 3.299 0.033
H81 #18 O3 #3 3.444 -0.033 0.019 -0.053 0.000 3.280 0.036
H81 #18 C7 #11 3.071 0.051 0.215 -0.164 0.000 3.633 0.027
H81 #18 C9 #13 2.735 0.367 0.700 -0.333 0.000 3.599 0.028
H82 #19 O3 #3 2.359 0.947 1.557 -0.610 0.000 3.280 0.036
H82 #19 C6 #6 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H82 #19 C7 #11 2.550 0.945 1.485 -0.540 0.000 3.633 0.027
H82 #19 C9 #13 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028
H83 #20 O3 #3 3.595 -0.029 0.011 -0.040 0.000 3.280 0.036
H83 #20 C7 #11 3.221 0.002 0.122 -0.120 0.000 3.633 0.027
H83 #20 C9 #13 2.698 0.439 0.802 -0.362 0.000 3.599 0.028
H91 #21 O1 #1 3.076 -0.024 0.094 -0.117 0.000 3.325 0.035
H91 #21 N1 #4 2.750 0.312 0.631 -0.319 0.000 3.563 0.030
H91 #21 C6 #6 2.540 1.371 2.023 -0.652 0.000 3.793 0.025
H91 #21 C5 #7 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H91 #21 C4 #8 4.001 -0.022 0.012 -0.035 0.000 3.793 0.025
H91 #21 C2 #10 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027
H91 #21 C7 #11 2.703 0.475 0.847 -0.372 0.000 3.633 0.027
H91 #21 C8 #12 3.400 -0.024 0.057 -0.081 0.000 3.599 0.028
H92 #22 O1 #1 2.799 0.072 0.288 -0.216 0.000 3.325 0.035
H92 #22 N1 #4 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030
H92 #22 C6 #6 3.415 -0.006 0.091 -0.097 0.000 3.793 0.025
H92 #22 C7 #11 3.074 0.049 0.212 -0.163 0.000 3.633 0.027
H92 #22 C8 #12 2.816 0.240 0.515 -0.276 0.000 3.599 0.028
H92 #22 H81 #18 2.644 0.000 0.092 -0.092 0.000 2.970 0.022
H93 #23 C6 #6 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025
H93 #23 C7 #11 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027
H93 #23 C8 #12 2.629 0.608 1.036 -0.428 0.000 3.599 0.028
H93 #23 H81 #18 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H93 #23 H83 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAHNAB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1
C3 #5 1 H11 #6 5 H12 #7 5 H13 #8 5
H21 #9 5 H22 #10 5 H31 #11 5 H32 #12 5
H33 #13 5 C2A #14 1 SI1A #15 19 H21A #16 5
H22A #17 5 CL1A #18 12 C1A #19 1 C3A #20 1
H11A #21 5 H12A #22 5 H13A #23 5 H31A #24 5
H32A #25 5 H33A #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR
C3 #5 CR H11 #6 HC H12 #7 HC H13 #8 HC
H21 #9 HC H22 #10 HC H31 #11 HC H32 #12 HC
H33 #13 HC C2A #14 CR SI1A #15 SI H21A #16 HC
H22A #17 HC CL1A #18 CL C1A #19 CR C3A #20 CR
H11A #21 HC H12A #22 HC H13A #23 HC H31A #24 HC
H32A #25 HC H33A #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.612 CL1 #2 -0.370 C1 #3 -0.081 C2 #4 -0.081
C3 #5 -0.081 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000
H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000
H33 #13 0.000 C2A #14 -0.081 SI1A #15 0.612 H21A #16 0.000
H22A #17 0.000 CL1A #18 -0.370 C1A #19 -0.081 C3A #20 -0.081
H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000
H32A #25 0.000 H33A #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000
H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000
H33 #13 0.000 C2A #14 0.000 SI1A #15 0.000 H21A #16 0.000
H22A #17 0.000 CL1A #18 0.000 C1A #19 0.000 C3A #20 0.000
H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000
H32A #25 0.000 H33A #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 1.89669
Bond Stretching 2.38111
Angle Bending 2.86458
Out-of-Plane Bending 0.00000
Stretch-Bend -3.07647
Bond Torsion
Rotatable Bonds -1.75931
Ring Bonds 0.00000
Total Torsion -1.75931
Nonbonded
vdW Repulsion 13.53066
vdW Attraction -12.78901
Net vdW 0.74165
Electrostatic 0.74514
RMS gradient = 1.06E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 CL1 #2 19 12 0 2.058 2.050 0.008 0.012 2.838
SI1 #1 C1 #3 19 1 0 1.859 1.830 0.029 0.169 2.866
SI1 #1 C2 #4 19 1 0 1.893 1.830 0.063 0.729 2.866
SI1 #1 C3 #5 19 1 0 1.857 1.830 0.027 0.146 2.866
C1 #3 H11 #6 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H12 #7 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H13 #8 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #4 H21 #9 1 5 0 1.097 1.093 0.004 0.005 4.766
C2 #4 H22 #10 1 5 0 1.097 1.093 0.004 0.006 4.766
C2 #4 C2A #14 1 1 0 1.537 1.508 0.029 0.240 4.258
C3 #5 H31 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #13 1 5 0 1.094 1.093 0.001 0.001 4.766
C2A #14 SI1A #15 1 19 0 1.893 1.830 0.063 0.729 2.866
C2A #14 H21A #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C2A #14 H22A #17 1 5 0 1.097 1.093 0.004 0.005 4.766
SI1A #15 CL1A #18 19 12 0 2.058 2.050 0.008 0.012 2.838
SI1A #15 C1A #19 19 1 0 1.860 1.830 0.030 0.169 2.866
SI1A #15 C3A #20 19 1 0 1.857 1.830 0.027 0.146 2.866
C1A #19 H11A #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C1A #19 H12A #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C1A #19 H13A #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H31A #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H32A #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H33A #26 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3811
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 SI1 #1 C1 12 19 1 0 108.018 108.947 -0.929 0.014 0.729
CL1 SI1 #1 C2 12 19 1 0 107.721 108.947 -1.226 0.024 0.729
CL1 SI1 #1 C3 12 19 1 0 108.333 108.947 -0.614 0.006 0.729
C1 SI1 #1 C2 1 19 1 0 110.248 113.339 -3.091 0.132 0.616
C1 SI1 #1 C3 1 19 1 0 111.259 113.339 -2.080 0.059 0.616
C2 SI1 #1 C3 1 19 1 0 111.124 113.339 -2.215 0.067 0.616
SI1 C1 #3 H11 19 1 5 0 111.095 113.195 -2.100 0.044 0.450
SI1 C1 #3 H12 19 1 5 0 111.092 113.195 -2.103 0.044 0.450
SI1 C1 #3 H13 19 1 5 0 110.852 113.195 -2.343 0.055 0.450
H11 C1 #3 H12 5 1 5 0 107.953 108.836 -0.883 0.009 0.516
H11 C1 #3 H13 5 1 5 0 107.860 108.836 -0.976 0.011 0.516
H12 C1 #3 H13 5 1 5 0 107.846 108.836 -0.990 0.011 0.516
SI1 C2 #4 H21 19 1 5 0 107.178 113.195 -6.017 0.372 0.450
SI1 C2 #4 H22 19 1 5 0 107.525 113.195 -5.670 0.330 0.450
SI1 C2 #4 C2A 19 1 1 0 115.681 115.436 0.245 0.001 0.755
H21 C2 #4 H22 5 1 5 0 106.450 108.836 -2.386 0.065 0.516
H21 C2 #4 C2A 5 1 1 0 109.777 110.549 -0.772 0.008 0.636
H22 C2 #4 C2A 5 1 1 0 109.802 110.549 -0.747 0.008 0.636
SI1 C3 #5 H31 19 1 5 0 111.292 113.195 -1.903 0.036 0.450
SI1 C3 #5 H32 19 1 5 0 110.880 113.195 -2.315 0.054 0.450
SI1 C3 #5 H33 19 1 5 0 111.061 113.195 -2.134 0.046 0.450
H31 C3 #5 H32 5 1 5 0 107.826 108.836 -1.010 0.012 0.516
H31 C3 #5 H33 5 1 5 0 107.816 108.836 -1.020 0.012 0.516
H32 C3 #5 H33 5 1 5 0 107.812 108.836 -1.024 0.012 0.516
C2 C2A #14 SI1A 1 1 19 0 115.681 115.436 0.245 0.001 0.755
C2 C2A #14 H21A 1 1 5 0 109.777 110.549 -0.772 0.008 0.636
C2 C2A #14 H22A 1 1 5 0 109.804 110.549 -0.745 0.008 0.636
SI1A C2A #14 H21A 19 1 5 0 107.178 113.195 -6.017 0.372 0.450
SI1A C2A #14 H22A 19 1 5 0 107.522 113.195 -5.673 0.330 0.450
H21A C2A #14 H22A 5 1 5 0 106.452 108.836 -2.384 0.065 0.516
C2A SI1A #15 CL1A 1 19 12 0 107.723 108.947 -1.224 0.024 0.729
C2A SI1A #15 C1A 1 19 1 0 110.248 113.339 -3.091 0.132 0.616
C2A SI1A #15 C3A 1 19 1 0 111.124 113.339 -2.215 0.067 0.616
CL1A SI1A #15 C1A 12 19 1 0 108.018 108.947 -0.929 0.014 0.729
CL1A SI1A #15 C3A 12 19 1 0 108.330 108.947 -0.617 0.006 0.729
C1A SI1A #15 C3A 1 19 1 0 111.259 113.339 -2.080 0.059 0.616
SI1A C1A #19 H11A 19 1 5 0 111.095 113.195 -2.100 0.044 0.450
SI1A C1A #19 H12A 19 1 5 0 111.091 113.195 -2.104 0.044 0.450
SI1A C1A #19 H13A 19 1 5 0 110.852 113.195 -2.343 0.055 0.450
H11A C1A #19 H12A 5 1 5 0 107.954 108.836 -0.882 0.009 0.516
H11A C1A #19 H13A 5 1 5 0 107.860 108.836 -0.976 0.011 0.516
H12A C1A #19 H13A 5 1 5 0 107.845 108.836 -0.991 0.011 0.516
SI1A C3A #20 H31A 19 1 5 0 111.292 113.195 -1.903 0.036 0.450
SI1A C3A #20 H32A 19 1 5 0 110.880 113.195 -2.315 0.054 0.450
SI1A C3A #20 H33A 19 1 5 0 111.061 113.195 -2.134 0.046 0.450
H31A C3A #20 H32A 5 1 5 0 107.825 108.836 -1.011 0.012 0.516
H31A C3A #20 H33A 5 1 5 0 107.817 108.836 -1.019 0.012 0.516
H32A C3A #20 H33A 5 1 5 0 107.811 108.836 -1.025 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 2.8646
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 SI1 #1 C1 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250
C1 SI1 #1 CL1 1 19 12 0 108.018 -0.929 0.029 -0.017 0.250
CL1 SI1 #1 C2 12 19 1 0 107.721 -1.226 0.008 -0.006 0.250
C2 SI1 #1 CL1 1 19 12 0 107.721 -1.226 0.063 -0.049 0.250
CL1 SI1 #1 C3 12 19 1 0 108.333 -0.614 0.008 -0.003 0.250
C3 SI1 #1 CL1 1 19 12 0 108.333 -0.614 0.027 -0.011 0.250
C1 SI1 #1 C2 1 19 1 0 110.248 -3.091 0.029 -0.069 0.300
C2 SI1 #1 C1 1 19 1 0 110.248 -3.091 0.063 -0.147 0.300
C1 SI1 #1 C3 1 19 1 0 111.259 -2.080 0.029 -0.046 0.300
C3 SI1 #1 C1 1 19 1 0 111.259 -2.080 0.027 -0.043 0.300
C2 SI1 #1 C3 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300
C3 SI1 #1 C2 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300
SI1 C1 #3 H11 19 1 5 0 111.095 -2.100 0.029 -0.054 0.350
H11 C1 #3 SI1 5 1 19 0 111.095 -2.100 0.001 0.000 0.050
SI1 C1 #3 H12 19 1 5 0 111.092 -2.103 0.029 -0.055 0.350
H12 C1 #3 SI1 5 1 19 0 111.092 -2.103 0.001 0.000 0.050
SI1 C1 #3 H13 19 1 5 0 110.852 -2.343 0.029 -0.061 0.350
H13 C1 #3 SI1 5 1 19 0 110.852 -2.343 0.001 0.000 0.050
H11 C1 #3 H12 5 1 5 0 107.953 -0.883 0.001 0.000 0.115
H12 C1 #3 H11 5 1 5 0 107.953 -0.883 0.001 0.000 0.115
H11 C1 #3 H13 5 1 5 0 107.860 -0.976 0.001 0.000 0.115
H13 C1 #3 H11 5 1 5 0 107.860 -0.976 0.001 0.000 0.115
H12 C1 #3 H13 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
H13 C1 #3 H12 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
SI1 C2 #4 H21 19 1 5 0 107.178 -6.017 0.063 -0.335 0.350
H21 C2 #4 SI1 5 1 19 0 107.178 -6.017 0.004 -0.003 0.050
SI1 C2 #4 H22 19 1 5 0 107.525 -5.670 0.063 -0.316 0.350
H22 C2 #4 SI1 5 1 19 0 107.525 -5.670 0.004 -0.003 0.050
SI1 C2 #4 C2A 19 1 1 0 115.681 0.245 0.063 0.020 0.500
C2A C2 #4 SI1 1 1 19 0 115.681 0.245 0.029 0.005 0.300
H21 C2 #4 H22 5 1 5 0 106.450 -2.386 0.004 -0.003 0.115
H22 C2 #4 H21 5 1 5 0 106.450 -2.386 0.004 -0.003 0.115
H21 C2 #4 C2A 5 1 1 0 109.777 -0.772 0.004 -0.001 0.070
C2A C2 #4 H21 1 1 5 0 109.777 -0.772 0.029 -0.013 0.227
H22 C2 #4 C2A 5 1 1 0 109.802 -0.747 0.004 -0.001 0.070
C2A C2 #4 H22 1 1 5 0 109.802 -0.747 0.029 -0.012 0.227
SI1 C3 #5 H31 19 1 5 0 111.292 -1.903 0.027 -0.046 0.350
H31 C3 #5 SI1 5 1 19 0 111.292 -1.903 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350
H32 C3 #5 SI1 5 1 19 0 110.880 -2.315 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 111.061 -2.134 0.027 -0.051 0.350
H33 C3 #5 SI1 5 1 19 0 111.061 -2.134 0.001 0.000 0.050
H31 C3 #5 H32 5 1 5 0 107.826 -1.010 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 107.826 -1.010 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.816 -1.020 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.816 -1.020 0.001 0.000 0.115
H32 C3 #5 H33 5 1 5 0 107.812 -1.024 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 107.812 -1.024 0.001 0.000 0.115
C2 C2A #14 SI1A 1 1 19 0 115.681 0.245 0.029 0.005 0.300
SI1A C2A #14 C2 19 1 1 0 115.681 0.245 0.063 0.020 0.500
C2 C2A #14 H21A 1 1 5 0 109.777 -0.772 0.029 -0.013 0.227
H21A C2A #14 C2 5 1 1 0 109.777 -0.772 0.004 -0.001 0.070
C2 C2A #14 H22A 1 1 5 0 109.804 -0.745 0.029 -0.012 0.227
H22A C2A #14 C2 5 1 1 0 109.804 -0.745 0.004 -0.001 0.070
SI1A C2A #14 H21A 19 1 5 0 107.178 -6.017 0.063 -0.335 0.350
H21A C2A #14 SI1A 5 1 19 0 107.178 -6.017 0.004 -0.003 0.050
SI1A C2A #14 H22A 19 1 5 0 107.522 -5.673 0.063 -0.316 0.350
H22A C2A #14 SI1A 5 1 19 0 107.522 -5.673 0.004 -0.003 0.050
H21A C2A #14 H22A 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115
H22A C2A #14 H21A 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115
C2A SI1A #15 CL1A 1 19 12 0 107.723 -1.224 0.063 -0.049 0.250
CL1A SI1A #15 C2A 12 19 1 0 107.723 -1.224 0.008 -0.006 0.250
C2A SI1A #15 C1A 1 19 1 0 110.248 -3.091 0.063 -0.147 0.300
C1A SI1A #15 C2A 1 19 1 0 110.248 -3.091 0.030 -0.069 0.300
C2A SI1A #15 C3A 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300
C3A SI1A #15 C2A 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300
CL1A SI1A #15 C1A 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250
C1A SI1A #15 CL1A 1 19 12 0 108.018 -0.929 0.030 -0.017 0.250
CL1A SI1A #15 C3A 12 19 1 0 108.330 -0.617 0.008 -0.003 0.250
C3A SI1A #15 CL1A 1 19 12 0 108.330 -0.617 0.027 -0.011 0.250
C1A SI1A #15 C3A 1 19 1 0 111.259 -2.080 0.030 -0.046 0.300
C3A SI1A #15 C1A 1 19 1 0 111.259 -2.080 0.027 -0.043 0.300
SI1A C1A #19 H11A 19 1 5 0 111.095 -2.100 0.030 -0.054 0.350
H11A C1A #19 SI1A 5 1 19 0 111.095 -2.100 0.001 0.000 0.050
SI1A C1A #19 H12A 19 1 5 0 111.091 -2.104 0.030 -0.055 0.350
H12A C1A #19 SI1A 5 1 19 0 111.091 -2.104 0.001 0.000 0.050
SI1A C1A #19 H13A 19 1 5 0 110.852 -2.343 0.030 -0.061 0.350
H13A C1A #19 SI1A 5 1 19 0 110.852 -2.343 0.001 0.000 0.050
H11A C1A #19 H12A 5 1 5 0 107.954 -0.882 0.001 0.000 0.115
H12A C1A #19 H11A 5 1 5 0 107.954 -0.882 0.001 0.000 0.115
H11A C1A #19 H13A 5 1 5 0 107.860 -0.976 0.001 0.000 0.115
H13A C1A #19 H11A 5 1 5 0 107.860 -0.976 0.001 0.000 0.115
H12A C1A #19 H13A 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
H13A C1A #19 H12A 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
SI1A C3A #20 H31A 19 1 5 0 111.292 -1.903 0.027 -0.046 0.350
H31A C3A #20 SI1A 5 1 19 0 111.292 -1.903 0.001 0.000 0.050
SI1A C3A #20 H32A 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350
H32A C3A #20 SI1A 5 1 19 0 110.880 -2.315 0.001 0.000 0.050
SI1A C3A #20 H33A 19 1 5 0 111.061 -2.134 0.027 -0.051 0.350
H33A C3A #20 SI1A 5 1 19 0 111.061 -2.134 0.001 0.000 0.050
H31A C3A #20 H32A 5 1 5 0 107.825 -1.011 0.001 0.000 0.115
H32A C3A #20 H31A 5 1 5 0 107.825 -1.011 0.001 0.000 0.115
H31A C3A #20 H33A 5 1 5 0 107.817 -1.019 0.001 0.000 0.115
H33A C3A #20 H31A 5 1 5 0 107.817 -1.019 0.001 0.000 0.115
H32A C3A #20 H33A 5 1 5 0 107.811 -1.025 0.001 0.000 0.115
H33A C3A #20 H32A 5 1 5 0 107.811 -1.025 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -3.0765
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C2 #4 C2A #14 SI1A 19 1 1 19 0 -180.000 0.000 0.000 0.000 0.300
SI1 C2 #4 C2A #14 H21A 19 1 1 5 0 58.589 0.000 0.000 0.000 0.300
SI1 C2 #4 C2A #14 H22A 19 1 1 5 0 -58.114 0.001 0.000 0.000 0.300
CL1 SI1 #1 C1 #3 H11 12 19 1 5 0 60.500 0.000 0.000 0.000 0.152
CL1 SI1 #1 C1 #3 H12 12 19 1 5 0 -59.692 0.000 0.000 0.000 0.152
CL1 SI1 #1 C1 #3 H13 12 19 1 5 0 -179.586 0.000 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 H21 12 19 1 5 0 175.221 0.002 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 H22 12 19 1 5 0 61.114 0.000 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 C2A 12 19 1 1 0 -61.983 0.000 0.000 0.000 0.150
CL1 SI1 #1 C3 #5 H31 12 19 1 5 0 58.001 0.000 0.000 0.000 0.152
CL1 SI1 #1 C3 #5 H32 12 19 1 5 0 178.021 0.000 0.000 0.000 0.152
CL1 SI1 #1 C3 #5 H33 12 19 1 5 0 -62.129 0.000 0.000 0.000 0.152
C1 SI1 #1 C2 #4 H21 1 19 1 5 0 57.576 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -56.531 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #4 C2A 1 19 1 1 0 -179.628 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H31 1 19 1 5 0 176.593 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.387 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H33 1 19 1 5 0 56.463 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H11 1 19 1 5 0 177.961 0.000 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H12 1 19 1 5 0 57.770 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -62.124 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -60.148 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H32 1 19 1 5 0 59.872 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H33 1 19 1 5 0 179.721 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 CL1A 1 1 19 12 0 61.982 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 C1A 1 1 19 1 0 179.628 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 C3A 1 1 19 1 0 -56.535 0.001 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -58.281 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -178.472 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H13 1 19 1 5 0 61.634 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H21 1 19 1 5 0 -66.260 0.004 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H22 1 19 1 5 0 179.632 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 C2A 1 19 1 1 0 56.535 0.001 0.000 0.000 0.150
H21 C2 #4 C2A #14 SI1A 5 1 1 19 0 -58.589 0.000 0.000 0.000 0.300
H21 C2 #4 C2A #14 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314
H21 C2 #4 C2A #14 H22A 5 1 1 5 0 63.297 -0.898 0.284 -1.386 0.314
H22 C2 #4 C2A #14 SI1A 5 1 1 19 0 58.111 0.001 0.000 0.000 0.300
H22 C2 #4 C2A #14 H21A 5 1 1 5 0 -63.300 -0.898 0.284 -1.386 0.314
H22 C2 #4 C2A #14 H22A 5 1 1 5 0 179.997 0.000 0.284 -1.386 0.314
C2A SI1A #15 C1A #19 H11A 1 19 1 5 0 -177.961 0.000 0.000 0.000 0.150
C2A SI1A #15 C1A #19 H12A 1 19 1 5 0 -57.769 0.001 0.000 0.000 0.150
C2A SI1A #15 C1A #19 H13A 1 19 1 5 0 62.124 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H31A 1 19 1 5 0 60.149 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H32A 1 19 1 5 0 -59.872 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H33A 1 19 1 5 0 -179.721 0.000 0.000 0.000 0.150
H21A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -175.223 0.002 0.000 0.000 0.152
H21A C2A #14 SI1A #15 C1A 5 1 19 1 0 -57.576 0.001 0.000 0.000 0.150
H21A C2A #14 SI1A #15 C3A 5 1 19 1 0 66.260 0.004 0.000 0.000 0.150
H22A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -61.115 0.000 0.000 0.000 0.152
H22A C2A #14 SI1A #15 C1A 5 1 19 1 0 56.532 0.001 0.000 0.000 0.150
H22A C2A #14 SI1A #15 C3A 5 1 19 1 0 -179.632 0.000 0.000 0.000 0.150
CL1A SI1A #15 C1A #19 H11A 12 19 1 5 0 -60.497 0.000 0.000 0.000 0.152
CL1A SI1A #15 C1A #19 H12A 12 19 1 5 0 59.695 0.000 0.000 0.000 0.152
CL1A SI1A #15 C1A #19 H13A 12 19 1 5 0 179.589 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H31A 12 19 1 5 0 -58.002 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H32A 12 19 1 5 0 -178.022 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H33A 12 19 1 5 0 62.129 0.000 0.000 0.000 0.152
C1A SI1A #15 C3A #20 H31A 1 19 1 5 0 -176.593 0.001 0.000 0.000 0.150
C1A SI1A #15 C3A #20 H32A 1 19 1 5 0 63.387 0.001 0.000 0.000 0.150
C1A SI1A #15 C3A #20 H33A 1 19 1 5 0 -56.462 0.001 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H11A 1 19 1 5 0 58.281 0.000 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H12A 1 19 1 5 0 178.473 0.000 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H13A 1 19 1 5 0 -61.634 0.000 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = -1.7593
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-0.273 0.742 13.531 -12.789 0.745 -1.759
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H11 #6 CL1 #2 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053
H11 #6 C3 #5 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H12 #7 CL1 #2 3.347 -0.015 0.191 -0.206 0.000 3.713 0.053
H12 #7 C2 #4 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028
H13 #8 CL1 #2 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053
H13 #8 C2 #4 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028
H13 #8 C3 #5 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028
H21 #9 CL1 #2 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053
H21 #9 C1 #3 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028
H21 #9 C3 #5 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H21 #9 H13 #8 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H22 #10 CL1 #2 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053
H22 #10 C1 #3 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028
H22 #10 H12 #7 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022
H31 #11 CL1 #2 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053
H31 #11 C2 #4 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028
H32 #12 CL1 #2 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053
H32 #12 C1 #3 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H32 #12 C2 #4 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H33 #13 CL1 #2 3.375 -0.023 0.173 -0.196 0.000 3.713 0.053
H33 #13 C1 #3 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H33 #13 H11 #6 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
C2A #14 CL1 #2 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136
C2A #14 C1 #3 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068
C2A #14 C3 #5 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068
C2A #14 H31 #11 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
C2A #14 H32 #12 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
SI1A #15 SI1 #1 4.663 -0.238 0.398 -0.636 19.767 4.835 0.251
SI1A #15 CL1 #2 5.386 -0.124 0.024 -0.148 -13.828 4.534 0.229
SI1A #15 C3 #5 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107
SI1A #15 H21 #9 3.096 0.837 1.386 -0.549 0.000 4.290 0.033
SI1A #15 H22 #10 3.092 0.848 1.402 -0.554 0.000 4.290 0.033
H21A #16 SI1 #1 3.096 0.837 1.386 -0.549 0.000 4.290 0.033
H21A #16 CL1 #2 3.158 0.080 0.381 -0.301 0.000 3.713 0.053
H21A #16 C3 #5 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028
H21A #16 H21 #9 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H21A #16 H22 #10 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H22A #17 SI1 #1 3.092 0.848 1.402 -0.554 0.000 4.290 0.033
H22A #17 CL1 #2 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053
H22A #17 C3 #5 3.119 0.021 0.164 -0.143 0.000 3.599 0.028
H22A #17 H21 #9 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H22A #17 H22 #10 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H22A #17 H31 #11 2.625 0.003 0.100 -0.096 0.000 2.970 0.022
CL1A #18 SI1 #1 5.386 -0.124 0.024 -0.147 -13.828 4.534 0.229
CL1A #18 C2 #4 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136
CL1A #18 H21 #9 3.158 0.080 0.381 -0.301 0.000 3.713 0.053
CL1A #18 H22 #10 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053
CL1A #18 H21A #16 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053
CL1A #18 H22A #17 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053
C1A #19 C2 #4 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068
C1A #19 H21A #16 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028
C1A #19 H22A #17 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028
C3A #20 SI1 #1 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107
C3A #20 C2 #4 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068
C3A #20 H21 #9 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028
C3A #20 H22 #10 3.119 0.021 0.164 -0.143 0.000 3.599 0.028
C3A #20 H21A #16 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H11A #21 CL1A #18 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053
H11A #21 C3A #20 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H12A #22 C2A #14 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028
H12A #22 H22A #17 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022
H12A #22 CL1A #18 3.348 -0.015 0.191 -0.206 0.000 3.713 0.053
H13A #23 C2A #14 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028
H13A #23 H21A #16 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H13A #23 CL1A #18 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053
H13A #23 C3A #20 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028
H31A #24 C2 #4 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H31A #24 H22 #10 2.625 0.003 0.100 -0.096 0.000 2.970 0.022
H31A #24 C2A #14 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028
H31A #24 CL1A #18 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053
H32A #25 C2 #4 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H32A #25 C2A #14 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H32A #25 CL1A #18 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053
H32A #25 C1A #19 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H33A #26 CL1A #18 3.375 -0.022 0.173 -0.196 0.000 3.713 0.053
H33A #26 C1A #19 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H33A #26 H11A #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAJXER
RING 1 HAS 4 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 10
SUBRING 4 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O1 #3 7 N3 #4 10
C4 #5 3 O2 #6 7 C5 #7 20 C6 #8 20
C7 #9 1 N11 #10 40 C21 #11 3 N31 #12 9
C41 #13 20 C51 #14 20 C8 #15 1 C9 #16 1
C10 #17 1 H3 #18 28 H6 #19 5 H21 #20 5
H41 #21 5 H51 #22 5 H71 #23 5 H72 #24 5
H73 #25 5 H81 #26 5 H82 #27 5 H91 #28 5
H92 #29 5 H101 #30 5 H102 #31 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 CONN O1 #3 O=CN N3 #4 NC=O
C4 #5 C=ON O2 #6 O=CN C5 #7 CR4R C6 #8 CR4R
C7 #9 CR N11 #10 NC=N C21 #11 C=N N31 #12 N=C
C41 #13 CR4R C51 #14 CR4R C8 #15 CR C9 #16 CR
C10 #17 CR H3 #18 HNCO H6 #19 HC H21 #20 HC
H41 #21 HC H51 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC
H92 #29 HC H101 #30 HC H102 #31 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.585 C2 #2 0.690 O1 #3 -0.570 N3 #4 -0.490
C4 #5 0.577 O2 #6 -0.570 C5 #7 0.053 C6 #8 0.225
C7 #9 0.000 N11 #10 -0.664 C21 #11 0.440 N31 #12 -0.737
C41 #13 0.287 C51 #14 0.245 C8 #15 0.300 C9 #16 0.000
C10 #17 0.369 H3 #18 0.370 H6 #19 0.000 H21 #20 0.060
H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N3 #4 0.000
C4 #5 0.000 O2 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 N11 #10 0.000 C21 #11 0.000 N31 #12 0.000
C41 #13 0.000 C51 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 H3 #18 0.000 H6 #19 0.000 H21 #20 0.000
H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -80.97047
Bond Stretching 2.48965
Angle Bending 17.70964
Out-of-Plane Bending -0.52239
Stretch-Bend -0.95123
Bond Torsion
Rotatable Bonds 0.17832
Ring Bonds 4.79708
Total Torsion 4.97541
Nonbonded
vdW Repulsion 55.95456
vdW Attraction -37.55067
Net vdW 18.40389
Electrostatic -123.07545
RMS gradient = 1.73E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.379 1.369 0.010 0.043 5.829
N1 #1 C6 #8 10 20 0 1.485 1.456 0.029 0.240 4.240
N1 #1 C8 #15 10 1 0 1.461 1.436 0.025 0.199 4.664
C2 #2 O1 #3 3 7 0 1.230 1.222 0.008 0.062 12.950
C2 #2 N3 #4 3 10 0 1.364 1.369 -0.005 0.009 5.829
N3 #4 C4 #5 10 3 0 1.375 1.369 0.006 0.016 5.829
N3 #4 H3 #18 10 28 0 1.009 1.015 -0.006 0.018 6.663
C4 #5 O2 #6 3 7 0 1.236 1.222 0.014 0.169 12.950
C4 #5 C5 #7 3 20 0 1.548 1.530 0.018 0.076 3.298
C5 #7 C6 #8 20 20 0 1.550 1.526 0.024 0.141 3.663
C5 #7 C7 #9 20 1 0 1.538 1.504 0.034 0.361 4.650
C5 #7 C41 #13 20 20 0 1.550 1.526 0.024 0.140 3.663
C6 #8 C51 #14 20 20 0 1.553 1.526 0.027 0.184 3.663
C6 #8 H6 #19 20 5 0 1.098 1.093 0.005 0.010 4.852
C7 #9 H71 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #9 H72 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #9 H73 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
N11 #10 C21 #11 40 3 0 1.363 1.370 -0.007 0.023 6.110
N11 #10 C51 #14 40 20 0 1.438 1.427 0.011 0.042 4.784
N11 #10 C10 #17 40 1 0 1.445 1.446 -0.001 0.000 4.922
C21 #11 N31 #12 3 9 0 1.296 1.290 0.006 0.026 10.077
C21 #11 H21 #20 3 5 0 1.102 1.101 0.001 0.000 4.650
N31 #12 C41 #13 9 20 0 1.477 1.447 0.030 0.276 4.401
C41 #13 C51 #14 20 20 0 1.556 1.526 0.030 0.218 3.663
C41 #13 H41 #21 20 5 0 1.095 1.093 0.002 0.001 4.852
C51 #14 H51 #22 20 5 0 1.094 1.093 0.001 0.000 4.852
C8 #15 C9 #16 1 1 0 1.527 1.508 0.019 0.104 4.258
C8 #15 H81 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #15 H82 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #16 C10 #17 1 1 0 1.527 1.508 0.019 0.102 4.258
C9 #16 H91 #28 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #16 H92 #29 1 5 0 1.097 1.093 0.004 0.004 4.766
C10 #17 H101 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #17 H102 #31 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 2.4897
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 20 0 124.128 122.540 1.588 0.051 0.936
C2 N1 #1 C8 3 10 1 0 118.483 119.600 -1.117 0.023 0.821
C6 N1 #1 C8 20 10 1 0 117.056 119.679 -2.623 0.147 0.960
N1 C2 #2 O1 10 3 7 0 123.190 127.152 -3.962 0.321 0.907
N1 C2 #2 N3 10 3 10 0 117.303 114.923 2.380 0.197 1.612
O1 C2 #2 N3 7 3 10 0 119.506 127.152 -7.646 1.224 0.907
C2 N3 #4 C4 3 10 3 0 128.940 120.274 8.666 1.097 0.709
C2 N3 #4 H3 3 10 28 0 114.791 120.277 -5.486 0.394 0.575
C4 N3 #4 H3 3 10 28 0 114.580 120.277 -5.697 0.425 0.575
N3 C4 #5 O2 10 3 7 0 118.738 127.152 -8.414 1.490 0.907
N3 C4 #5 C5 10 3 20 0 116.233 115.213 1.020 0.023 1.019
O2 C4 #5 C5 7 3 20 0 124.993 129.492 -4.499 0.326 0.713
C4 C5 #7 C6 3 20 20 0 115.948 118.273 -2.325 0.102 0.849
C4 C5 #7 C7 3 20 1 0 110.798 114.940 -4.142 0.351 0.906
C4 C5 #7 C41 3 20 20 0 117.094 118.273 -1.179 0.026 0.849
C6 C5 #7 C7 20 20 1 0 110.925 113.313 -2.388 0.064 0.502
C6 C5 #7 C41 20 20 20 4 89.488 90.294 -0.806 0.016 1.149
C7 C5 #7 C41 1 20 20 0 111.000 113.313 -2.313 0.060 0.502
N1 C6 #8 C5 10 20 20 0 115.575 113.170 2.405 0.129 1.032
N1 C6 #8 C51 10 20 20 0 116.159 113.170 2.989 0.198 1.032
N1 C6 #8 H6 10 20 5 0 108.735 112.010 -3.275 0.159 0.663
C5 C6 #8 C51 20 20 20 4 89.893 90.294 -0.401 0.004 1.149
C5 C6 #8 H6 20 20 5 0 113.424 113.940 -0.516 0.003 0.564
C51 C6 #8 H6 20 20 5 0 112.195 113.940 -1.745 0.038 0.564
C5 C7 #9 H71 20 1 5 0 111.834 111.000 0.834 0.011 0.706
C5 C7 #9 H72 20 1 5 0 110.796 111.000 -0.204 0.001 0.706
C5 C7 #9 H73 20 1 5 0 110.667 111.000 -0.333 0.002 0.706
H71 C7 #9 H72 5 1 5 0 107.577 108.836 -1.259 0.018 0.516
H71 C7 #9 H73 5 1 5 0 107.775 108.836 -1.061 0.013 0.516
H72 C7 #9 H73 5 1 5 0 108.037 108.836 -0.799 0.007 0.516
C21 N11 #10 C51 3 40 20 0 106.322 112.139 -5.817 0.872 1.130
C21 N11 #10 C10 3 40 1 0 125.398 118.319 7.079 1.052 1.007
C51 N11 #10 C10 20 40 1 0 122.352 114.970 7.382 1.186 1.047
N11 C21 #11 N31 40 3 9 0 118.604 128.078 -9.474 1.771 0.844
N11 C21 #11 H21 40 3 5 0 116.883 111.684 5.199 0.548 0.959
N31 C21 #11 H21 9 3 5 0 124.487 119.491 4.996 0.329 0.623
C21 N31 #12 C41 3 9 20 0 105.443 109.751 -4.308 0.502 1.198
C5 C41 #13 N31 20 20 9 0 114.762 109.640 5.122 0.612 1.103
C5 C41 #13 C51 20 20 20 4 89.803 90.294 -0.491 0.006 1.149
C5 C41 #13 H41 20 20 5 0 116.852 113.940 2.912 0.103 0.564
N31 C41 #13 C51 9 20 20 0 104.804 109.640 -4.836 0.585 1.103
N31 C41 #13 H41 9 20 5 0 112.509 112.826 -0.317 0.001 0.657
C51 C41 #13 H41 20 20 5 0 115.585 113.940 1.645 0.033 0.564
C6 C51 #14 N11 20 20 40 0 116.257 110.254 6.003 0.830 1.097
C6 C51 #14 C41 20 20 20 4 89.141 90.294 -1.153 0.034 1.149
C6 C51 #14 H51 20 20 5 0 115.745 113.940 1.805 0.040 0.564
N11 C51 #14 C41 40 20 20 0 103.557 110.254 -6.697 1.129 1.097
N11 C51 #14 H51 40 20 5 0 113.586 111.331 2.255 0.075 0.682
C41 C51 #14 H51 20 20 5 0 115.539 113.940 1.599 0.031 0.564
N1 C8 #15 C9 10 1 1 0 112.064 109.960 2.104 0.100 1.050
N1 C8 #15 H81 10 1 5 0 108.705 107.646 1.059 0.018 0.740
N1 C8 #15 H82 10 1 5 0 108.858 107.646 1.212 0.024 0.740
C9 C8 #15 H81 1 1 5 0 110.946 110.549 0.397 0.002 0.636
C9 C8 #15 H82 1 1 5 0 109.194 110.549 -1.355 0.026 0.636
H81 C8 #15 H82 5 1 5 0 106.921 108.836 -1.915 0.042 0.516
C8 C9 #16 C10 1 1 1 0 112.771 109.608 3.163 0.183 0.851
C8 C9 #16 H91 1 1 5 0 110.169 110.549 -0.380 0.002 0.636
C8 C9 #16 H92 1 1 5 0 108.573 110.549 -1.976 0.055 0.636
C10 C9 #16 H91 1 1 5 0 109.996 110.549 -0.553 0.004 0.636
C10 C9 #16 H92 1 1 5 0 108.264 110.549 -2.285 0.074 0.636
H91 C9 #16 H92 5 1 5 0 106.865 108.836 -1.971 0.045 0.516
N11 C10 #17 C9 40 1 1 0 112.541 108.678 3.863 0.360 1.130
N11 C10 #17 H101 40 1 5 0 109.627 109.870 -0.243 0.001 0.719
N11 C10 #17 H102 40 1 5 0 109.091 109.870 -0.779 0.010 0.719
C9 C10 #17 H101 1 1 5 0 109.969 110.549 -0.580 0.005 0.636
C9 C10 #17 H102 1 1 5 0 109.027 110.549 -1.522 0.033 0.636
H101 C10 #17 H102 5 1 5 0 106.392 108.836 -2.444 0.069 0.516
TOTAL ANGLE STRAIN ENERGY = 17.7096
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 20 0 124.128 1.588 0.010 0.012 0.300
C6 N1 #1 C2 20 10 3 0 124.128 1.588 0.029 0.035 0.300
C2 N1 #1 C8 3 10 1 0 118.483 -1.117 0.010 -0.010 0.340
C8 N1 #1 C2 1 10 3 0 118.483 -1.117 0.025 0.001 -0.021
C6 N1 #1 C8 20 10 1 0 117.056 -2.623 0.029 -0.057 0.300
C8 N1 #1 C6 1 10 20 0 117.056 -2.623 0.025 -0.049 0.300
N1 C2 #2 O1 10 3 7 0 123.190 -3.962 0.010 -0.036 0.353
O1 C2 #2 N1 7 3 10 0 123.190 -3.962 0.008 -0.063 0.771
N1 C2 #2 N3 10 3 10 0 117.303 2.380 0.010 0.064 1.050
N3 C2 #2 N1 10 3 10 0 117.303 2.380 -0.005 -0.029 1.050
O1 C2 #2 N3 7 3 10 0 119.506 -7.646 0.008 -0.121 0.771
N3 C2 #2 O1 10 3 7 0 119.506 -7.646 -0.005 0.032 0.353
C2 N3 #4 C4 3 10 3 0 128.940 8.666 -0.005 0.022 -0.219
C4 N3 #4 C2 3 10 3 0 128.940 8.666 0.006 -0.029 -0.219
C2 N3 #4 H3 3 10 28 0 114.791 -5.486 -0.005 0.009 0.137
H3 N3 #4 C2 28 10 3 0 114.791 -5.486 -0.006 0.005 0.066
C4 N3 #4 H3 3 10 28 0 114.580 -5.697 0.006 -0.012 0.137
H3 N3 #4 C4 28 10 3 0 114.580 -5.697 -0.006 0.006 0.066
N3 C4 #5 O2 10 3 7 0 118.738 -8.414 0.006 -0.046 0.353
O2 C4 #5 N3 7 3 10 0 118.738 -8.414 0.014 -0.222 0.771
N3 C4 #5 C5 10 3 20 0 116.233 1.020 0.006 0.005 0.300
C5 C4 #5 N3 20 3 10 0 116.233 1.020 0.018 0.014 0.300
O2 C4 #5 C5 7 3 20 0 124.993 -4.499 0.014 -0.133 0.865
C5 C4 #5 O2 20 3 7 0 124.993 -4.499 0.018 0.037 -0.181
C4 C5 #7 C6 3 20 20 0 115.948 -2.325 0.018 -0.032 0.300
C6 C5 #7 C4 20 20 3 0 115.948 -2.325 0.024 -0.041 0.300
C4 C5 #7 C7 3 20 1 0 110.798 -4.142 0.018 -0.057 0.300
C7 C5 #7 C4 1 20 3 0 110.798 -4.142 0.034 -0.106 0.300
C4 C5 #7 C41 3 20 20 0 117.094 -1.179 0.018 -0.016 0.300
C41 C5 #7 C4 20 20 3 0 117.094 -1.179 0.024 -0.021 0.300
C6 C5 #7 C7 20 20 1 0 110.925 -2.388 0.024 -0.001 0.004
C7 C5 #7 C6 1 20 20 0 110.925 -2.388 0.034 -0.036 0.179
C6 C5 #7 C41 20 20 20 4 89.488 -0.806 0.024 -0.014 0.283
C41 C5 #7 C6 20 20 20 4 89.488 -0.806 0.024 -0.014 0.283
C7 C5 #7 C41 1 20 20 0 111.000 -2.313 0.034 -0.035 0.179
C41 C5 #7 C7 20 20 1 0 111.000 -2.313 0.024 -0.001 0.004
N1 C6 #8 C5 10 20 20 0 115.575 2.405 0.029 0.052 0.300
C5 C6 #8 N1 20 20 10 0 115.575 2.405 0.024 0.043 0.300
N1 C6 #8 C51 10 20 20 0 116.159 2.989 0.029 0.065 0.300
C51 C6 #8 N1 20 20 10 0 116.159 2.989 0.027 0.061 0.300
N1 C6 #8 H6 10 20 5 0 108.735 -3.275 0.029 -0.071 0.300
H6 C6 #8 N1 5 20 10 0 108.735 -3.275 0.005 -0.005 0.100
C5 C6 #8 C51 20 20 20 4 89.893 -0.401 0.024 -0.007 0.283
C51 C6 #8 C5 20 20 20 4 89.893 -0.401 0.027 -0.008 0.283
C5 C6 #8 H6 20 20 5 0 113.424 -0.516 0.024 -0.002 0.079
H6 C6 #8 C5 5 20 20 0 113.424 -0.516 0.005 -0.001 0.101
C51 C6 #8 H6 20 20 5 0 112.195 -1.745 0.027 -0.009 0.079
H6 C6 #8 C51 5 20 20 0 112.195 -1.745 0.005 -0.002 0.101
C5 C7 #9 H71 20 1 5 0 111.834 0.834 0.034 0.023 0.327
H71 C7 #9 C5 5 1 20 0 111.834 0.834 0.003 0.000 0.069
C5 C7 #9 H72 20 1 5 0 110.796 -0.204 0.034 -0.006 0.327
H72 C7 #9 C5 5 1 20 0 110.796 -0.204 0.003 0.000 0.069
C5 C7 #9 H73 20 1 5 0 110.667 -0.333 0.034 -0.009 0.327
H73 C7 #9 C5 5 1 20 0 110.667 -0.333 0.003 0.000 0.069
H71 C7 #9 H72 5 1 5 0 107.577 -1.259 0.003 -0.001 0.115
H72 C7 #9 H71 5 1 5 0 107.577 -1.259 0.003 -0.001 0.115
H71 C7 #9 H73 5 1 5 0 107.775 -1.061 0.003 -0.001 0.115
H73 C7 #9 H71 5 1 5 0 107.775 -1.061 0.003 -0.001 0.115
H72 C7 #9 H73 5 1 5 0 108.037 -0.799 0.003 -0.001 0.115
H73 C7 #9 H72 5 1 5 0 108.037 -0.799 0.003 -0.001 0.115
C21 N11 #10 C51 3 40 20 0 106.322 -5.817 -0.007 0.032 0.300
C51 N11 #10 C21 20 40 3 0 106.322 -5.817 0.011 -0.049 0.300
C21 N11 #10 C10 3 40 1 0 125.398 7.079 -0.007 -0.038 0.300
C10 N11 #10 C21 1 40 3 0 125.398 7.079 -0.001 -0.005 0.300
C51 N11 #10 C10 20 40 1 0 122.352 7.382 0.011 0.062 0.300
C10 N11 #10 C51 1 40 20 0 122.352 7.382 -0.001 -0.005 0.300
N11 C21 #11 N31 40 3 9 0 118.604 -9.474 -0.007 0.045 0.260
N31 C21 #11 N11 9 3 40 0 118.604 -9.474 0.006 -0.097 0.680
N11 C21 #11 H21 40 3 5 0 116.883 5.199 -0.007 -0.064 0.685
H21 C21 #11 N11 5 3 40 0 116.883 5.199 0.001 0.001 0.087
N31 C21 #11 H21 9 3 5 0 124.487 4.996 0.006 0.050 0.669
H21 C21 #11 N31 5 3 9 0 124.487 4.996 0.001 0.000 0.037
C21 N31 #12 C41 3 9 20 0 105.443 -4.308 0.006 -0.019 0.300
C41 N31 #12 C21 20 9 3 0 105.443 -4.308 0.030 -0.099 0.300
C5 C41 #13 N31 20 20 9 0 114.762 5.122 0.024 0.091 0.300
N31 C41 #13 C5 9 20 20 0 114.762 5.122 0.030 0.117 0.300
C5 C41 #13 C51 20 20 20 4 89.803 -0.491 0.024 -0.008 0.283
C51 C41 #13 C5 20 20 20 4 89.803 -0.491 0.030 -0.010 0.283
C5 C41 #13 H41 20 20 5 0 116.852 2.912 0.024 0.014 0.079
H41 C41 #13 C5 5 20 20 0 116.852 2.912 0.002 0.001 0.101
N31 C41 #13 C51 9 20 20 0 104.804 -4.836 0.030 -0.111 0.300
C51 C41 #13 N31 20 20 9 0 104.804 -4.836 0.030 -0.108 0.300
N31 C41 #13 H41 9 20 5 0 112.509 -0.317 0.030 -0.007 0.300
H41 C41 #13 N31 5 20 9 0 112.509 -0.317 0.002 0.000 0.100
C51 C41 #13 H41 20 20 5 0 115.585 1.645 0.030 0.010 0.079
H41 C41 #13 C51 5 20 20 0 115.585 1.645 0.002 0.001 0.101
C6 C51 #14 N11 20 20 40 0 116.257 6.003 0.027 0.123 0.300
N11 C51 #14 C6 40 20 20 0 116.257 6.003 0.011 0.050 0.300
C6 C51 #14 C41 20 20 20 4 89.141 -1.153 0.027 -0.022 0.283
C41 C51 #14 C6 20 20 20 4 89.141 -1.153 0.030 -0.024 0.283
C6 C51 #14 H51 20 20 5 0 115.745 1.805 0.027 0.010 0.079
H51 C51 #14 C6 5 20 20 0 115.745 1.805 0.001 0.000 0.101
N11 C51 #14 C41 40 20 20 0 103.557 -6.697 0.011 -0.056 0.300
C41 C51 #14 N11 20 20 40 0 103.557 -6.697 0.030 -0.150 0.300
N11 C51 #14 H51 40 20 5 0 113.586 2.255 0.011 0.019 0.300
H51 C51 #14 N11 5 20 40 0 113.586 2.255 0.001 0.000 0.100
C41 C51 #14 H51 20 20 5 0 115.539 1.599 0.030 0.009 0.079
H51 C51 #14 C41 5 20 20 0 115.539 1.599 0.001 0.000 0.101
N1 C8 #15 C9 10 1 1 0 112.064 2.104 0.025 0.045 0.338
C9 C8 #15 N1 1 1 10 0 112.064 2.104 0.019 0.019 0.187
N1 C8 #15 H81 10 1 5 0 108.705 1.059 0.025 0.017 0.261
H81 C8 #15 N1 5 1 10 0 108.705 1.059 0.003 0.000 0.043
N1 C8 #15 H82 10 1 5 0 108.858 1.212 0.025 0.020 0.261
H82 C8 #15 N1 5 1 10 0 108.858 1.212 0.003 0.000 0.043
C9 C8 #15 H81 1 1 5 0 110.946 0.397 0.019 0.004 0.227
H81 C8 #15 C9 5 1 1 0 110.946 0.397 0.003 0.000 0.070
C9 C8 #15 H82 1 1 5 0 109.194 -1.355 0.019 -0.015 0.227
H82 C8 #15 C9 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070
H81 C8 #15 H82 5 1 5 0 106.921 -1.915 0.003 -0.002 0.115
H82 C8 #15 H81 5 1 5 0 106.921 -1.915 0.003 -0.002 0.115
C8 C9 #16 C10 1 1 1 0 112.771 3.163 0.019 0.031 0.206
C10 C9 #16 C8 1 1 1 0 112.771 3.163 0.019 0.030 0.206
C8 C9 #16 H91 1 1 5 0 110.169 -0.380 0.019 -0.004 0.227
H91 C9 #16 C8 5 1 1 0 110.169 -0.380 0.004 0.000 0.070
C8 C9 #16 H92 1 1 5 0 108.573 -1.976 0.019 -0.021 0.227
H92 C9 #16 C8 5 1 1 0 108.573 -1.976 0.004 -0.001 0.070
C10 C9 #16 H91 1 1 5 0 109.996 -0.553 0.019 -0.006 0.227
H91 C9 #16 C10 5 1 1 0 109.996 -0.553 0.004 0.000 0.070
C10 C9 #16 H92 1 1 5 0 108.264 -2.285 0.019 -0.024 0.227
H92 C9 #16 C10 5 1 1 0 108.264 -2.285 0.004 -0.001 0.070
H91 C9 #16 H92 5 1 5 0 106.865 -1.971 0.004 -0.002 0.115
H92 C9 #16 H91 5 1 5 0 106.865 -1.971 0.004 -0.002 0.115
N11 C10 #17 C9 40 1 1 0 112.541 3.863 -0.001 -0.003 0.300
C9 C10 #17 N11 1 1 40 0 112.541 3.863 0.019 0.054 0.300
N11 C10 #17 H101 40 1 5 0 109.627 -0.243 -0.001 0.000 0.335
H101 C10 #17 N11 5 1 40 0 109.627 -0.243 0.004 0.000 0.023
N11 C10 #17 H102 40 1 5 0 109.091 -0.779 -0.001 0.001 0.335
H102 C10 #17 N11 5 1 40 0 109.091 -0.779 0.003 0.000 0.023
C9 C10 #17 H101 1 1 5 0 109.969 -0.580 0.019 -0.006 0.227
H101 C10 #17 C9 5 1 1 0 109.969 -0.580 0.004 0.000 0.070
C9 C10 #17 H102 1 1 5 0 109.027 -1.522 0.019 -0.016 0.227
H102 C10 #17 C9 5 1 1 0 109.027 -1.522 0.003 -0.001 0.070
H101 C10 #17 H102 5 1 5 0 106.392 -2.444 0.004 -0.003 0.115
H102 C10 #17 H101 5 1 5 0 106.392 -2.444 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9512
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 C8 #15 3 10 20 1 6.005 -0.016 -0.020
C2 N1 C8 C6 #8 3 10 1 20 -5.655 -0.014 -0.020
C6 N1 C8 C2 #2 20 10 1 3 5.581 -0.014 -0.020
N1 C2 O1 N3 #4 10 3 7 10 0.103 0.000 0.113
N1 C2 N3 O1 #3 10 3 10 7 -0.097 0.000 0.113
O1 C2 N3 N1 #1 7 3 10 10 0.099 0.000 0.113
C2 N3 C4 H3 #18 3 10 3 28 -14.293 -0.134 -0.030
C2 N3 H3 C4 #5 3 10 28 3 12.212 -0.098 -0.030
C4 N3 H3 C2 #2 3 10 28 3 -12.191 -0.098 -0.030
N3 C4 O2 C5 #7 10 3 7 20 -1.857 0.010 0.129
N3 C4 C5 O2 #6 10 3 20 7 1.816 0.009 0.129
O2 C4 C5 N3 #4 7 3 20 10 -1.988 0.011 0.129
C21 N11 C51 C10 #17 3 40 20 1 -21.609 -0.051 -0.005
C21 N11 C10 C51 #14 3 40 1 20 25.695 -0.072 -0.005
C51 N11 C10 C21 #11 20 40 1 3 -24.732 -0.067 -0.005
N11 C21 N31 H21 #20 40 3 9 5 1.591 0.004 0.067
N11 C21 H21 N31 #12 40 3 5 9 -1.566 0.004 0.067
N31 C21 H21 N11 #10 9 3 5 40 1.695 0.004 0.067
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5224
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #4 C4 10 3 10 3 0 14.453 0.374 0.000 6.000 0.000
N1 C2 #2 N3 #4 H3 10 3 10 28 0 178.673 0.003 0.000 3.495 1.291
N1 C6 #8 C5 #7 C4 10 20 20 3 0 10.742 0.185 0.000 0.000 0.200
N1 C6 #8 C5 #7 C7 10 20 20 1 0 138.247 0.158 0.000 0.000 0.200
N1 C6 #8 C5 #7 C41 10 20 20 20 0 -109.403 0.185 0.000 0.000 0.200
N1 C6 #8 C51 #14 N11 10 20 20 40 0 4.214 0.198 0.000 0.000 0.200
N1 C6 #8 C51 #14 C41 10 20 20 20 0 108.929 0.184 0.000 0.000 0.200
N1 C6 #8 C51 #14 H51 10 20 20 5 0 -132.943 0.178 0.000 0.000 0.200
N1 C8 #15 C9 #16 C10 10 1 1 1 0 69.056 0.017 0.000 0.000 0.300
N1 C8 #15 C9 #16 H91 10 1 1 5 0 -54.261 0.010 0.000 0.000 0.427
N1 C8 #15 C9 #16 H92 10 1 1 5 0 -170.971 0.023 0.000 0.000 0.427
C2 N1 #1 C6 #8 C5 3 10 20 20 0 -7.489 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #8 C51 3 10 20 20 0 -110.948 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #8 H6 3 10 20 5 0 121.391 0.000 0.000 0.000 0.000
C2 N1 #1 C8 #15 C9 3 10 1 1 0 84.873 0.477 -1.027 0.694 0.948
C2 N1 #1 C8 #15 H81 3 10 1 5 0 -152.138 0.185 -2.099 1.363 0.021
C2 N1 #1 C8 #15 H82 3 10 1 5 0 -36.012 -1.420 -2.099 1.363 0.021
C2 N3 #4 C4 #5 O2 3 10 3 7 0 171.795 -0.015 0.776 -0.585 -0.145
C2 N3 #4 C4 #5 C5 3 10 3 20 0 -10.276 0.191 0.000 6.000 0.000
O1 C2 #2 N1 #1 C6 7 3 10 20 0 175.570 0.036 0.000 6.000 0.000
O1 C2 #2 N1 #1 C8 7 3 10 1 0 2.406 -0.454 -0.319 6.294 -0.147
O1 C2 #2 N3 #4 C4 7 3 10 3 0 -165.436 -0.045 0.776 -0.585 -0.145
O1 C2 #2 N3 #4 H3 7 3 10 28 0 -1.216 0.984 1.435 4.975 -0.454
N3 C2 #2 N1 #1 C6 10 3 10 20 0 -4.314 0.034 0.000 6.000 0.000
N3 C2 #2 N1 #1 C8 10 3 10 1 0 -177.478 0.012 0.000 6.000 0.000
N3 C4 #5 C5 #7 C6 10 3 20 20 0 -3.155 -0.298 0.000 0.000 -0.300
N3 C4 #5 C5 #7 C7 10 3 20 1 0 -130.722 -0.277 0.000 0.000 -0.300
N3 C4 #5 C5 #7 C41 10 3 20 20 0 100.601 -0.229 0.000 0.000 -0.300
C4 C5 #7 C6 #8 C51 3 20 20 20 0 129.942 0.000 0.000 0.000 0.000
C4 C5 #7 C6 #8 H6 3 20 20 5 0 -115.799 0.082 0.000 0.000 0.083
C4 C5 #7 C7 #9 H71 3 20 1 5 0 178.858 0.000 0.000 0.000 0.350
C4 C5 #7 C7 #9 H72 3 20 1 5 0 -61.133 0.000 0.000 0.000 0.350
C4 C5 #7 C7 #9 H73 3 20 1 5 0 58.685 0.000 0.000 0.000 0.350
C4 C5 #7 C41 #13 N31 3 20 20 9 0 -22.673 0.137 0.000 0.000 0.200
C4 C5 #7 C41 #13 C51 3 20 20 20 0 -128.921 0.000 0.000 0.000 0.000
C4 C5 #7 C41 #13 H41 3 20 20 5 0 112.243 0.080 0.000 0.000 0.083
O2 C4 #5 N3 #4 H3 7 3 10 28 0 7.547 1.078 1.435 4.975 -0.454
O2 C4 #5 C5 #7 C6 7 3 20 20 0 174.629 0.000 0.000 0.000 0.000
O2 C4 #5 C5 #7 C7 7 3 20 1 0 47.061 0.259 0.000 0.400 0.400
O2 C4 #5 C5 #7 C41 7 3 20 20 0 -81.615 0.000 0.000 0.000 0.000
C5 C4 #5 N3 #4 H3 20 3 10 28 0 -174.523 0.055 0.000 6.000 0.000
C5 C6 #8 N1 #1 C8 20 20 10 1 0 165.765 0.000 0.000 0.000 0.000
C5 C6 #8 C51 #14 N11 20 20 20 40 0 -114.474 0.196 0.000 0.000 0.200
C5 C6 #8 C51 #14 C41 20 20 20 20 4 -9.759 0.000 0.000 0.000 0.000
C5 C6 #8 C51 #14 H51 20 20 20 5 0 108.370 0.260 -0.057 0.000 0.307
C5 C41 #13 N31 #12 C21 20 20 9 3 0 -104.457 0.000 0.000 0.000 0.000
C5 C41 #13 C51 #14 C6 20 20 20 20 4 9.760 0.000 0.000 0.000 0.000
C5 C41 #13 C51 #14 N11 20 20 20 40 0 126.600 0.194 0.000 0.000 0.200
C5 C41 #13 C51 #14 H51 20 20 20 5 0 -108.554 0.261 -0.057 0.000 0.307
C6 N1 #1 C8 #15 C9 20 10 1 1 0 -88.775 0.140 0.000 0.000 0.300
C6 N1 #1 C8 #15 H81 20 10 1 5 0 34.214 0.117 0.000 0.000 0.300
C6 N1 #1 C8 #15 H82 20 10 1 5 0 150.340 0.147 0.000 0.000 0.300
C6 C5 #7 C7 #9 H71 20 20 1 5 0 48.591 0.031 0.000 0.000 0.361
C6 C5 #7 C7 #9 H72 20 20 1 5 0 168.601 0.031 0.000 0.000 0.361
C6 C5 #7 C7 #9 H73 20 20 1 5 0 -71.582 0.032 0.000 0.000 0.361
C6 C5 #7 C41 #13 N31 20 20 20 9 0 96.467 0.133 0.000 0.000 0.200
C6 C5 #7 C41 #13 C51 20 20 20 20 4 -9.781 0.000 0.000 0.000 0.000
C6 C5 #7 C41 #13 H41 20 20 20 5 0 -128.617 0.281 -0.057 0.000 0.307
C6 C51 #14 N11 #10 C21 20 20 40 3 0 85.617 0.115 0.000 0.000 0.297
C6 C51 #14 N11 #10 C10 20 20 40 1 0 -68.538 0.015 0.000 0.000 0.297
C6 C51 #14 C41 #13 N31 20 20 20 9 0 -105.855 0.174 0.000 0.000 0.200
C6 C51 #14 C41 #13 H41 20 20 20 5 0 129.703 0.277 -0.057 0.000 0.307
C7 C5 #7 C6 #8 C51 1 20 20 20 0 -102.553 0.027 -0.063 -0.064 0.140
C7 C5 #7 C6 #8 H6 1 20 20 5 0 11.706 0.385 0.067 0.081 0.347
C7 C5 #7 C41 #13 N31 1 20 20 9 0 -151.253 0.093 0.000 0.000 0.200
C7 C5 #7 C41 #13 C51 1 20 20 20 0 102.499 0.027 -0.063 -0.064 0.140
C7 C5 #7 C41 #13 H41 1 20 20 5 0 -16.337 0.359 0.067 0.081 0.347
N11 C21 #11 N31 #12 C41 40 3 9 20 0 1.315 0.008 0.000 16.000 0.000
N11 C51 #14 C6 #8 H6 40 20 20 5 0 130.149 0.186 0.000 0.000 0.200
N11 C51 #14 C41 #13 N31 40 20 20 9 0 10.985 0.184 0.000 0.000 0.200
N11 C51 #14 C41 #13 H41 40 20 20 5 0 -113.456 0.194 0.000 0.000 0.200
N11 C10 #17 C9 #16 C8 40 1 1 1 0 -61.581 0.001 0.000 0.000 0.300
N11 C10 #17 C9 #16 H91 40 1 1 5 0 61.832 0.001 0.000 0.000 0.300
N11 C10 #17 C9 #16 H92 40 1 1 5 0 178.268 0.001 0.000 0.000 0.300
C21 N11 #10 C51 #14 C41 3 40 20 20 0 -10.223 0.276 0.000 0.000 0.297
C21 N11 #10 C51 #14 H51 3 40 20 5 0 -136.321 0.246 0.000 0.000 0.297
C21 N11 #10 C10 #17 C9 3 40 1 1 0 -67.015 0.008 0.000 0.000 0.250
C21 N11 #10 C10 #17 H101 3 40 1 5 0 170.262 0.016 0.000 0.000 0.250
C21 N11 #10 C10 #17 H102 3 40 1 5 0 54.127 0.006 0.000 0.000 0.250
C21 N31 #12 C41 #13 C51 3 9 20 20 0 -7.682 0.000 0.000 0.000 0.000
C21 N31 #12 C41 #13 H41 3 9 20 5 0 118.691 0.000 0.000 0.000 0.000
N31 C21 #11 N11 #10 C51 9 3 40 20 0 6.256 0.046 0.000 3.900 0.000
N31 C21 #11 N11 #10 C10 9 3 40 1 0 159.398 0.483 0.000 3.900 0.000
N31 C41 #13 C51 #14 H51 9 20 20 5 0 135.832 0.168 0.000 0.000 0.200
C41 C5 #7 C6 #8 C51 20 20 20 20 4 9.797 0.000 0.000 0.000 0.000
C41 C5 #7 C6 #8 H6 20 20 20 5 0 124.056 0.291 -0.057 0.000 0.307
C41 C5 #7 C7 #9 H71 20 20 1 5 0 -49.255 0.028 0.000 0.000 0.361
C41 C5 #7 C7 #9 H72 20 20 1 5 0 70.754 0.028 0.000 0.000 0.361
C41 C5 #7 C7 #9 H73 20 20 1 5 0 -169.428 0.027 0.000 0.000 0.361
C41 N31 #12 C21 #11 H21 20 9 3 5 0 179.385 0.002 0.000 16.000 0.000
C41 C51 #14 C6 #8 H6 20 20 20 5 0 -125.136 0.289 -0.057 0.000 0.307
C41 C51 #14 N11 #10 C10 20 20 40 1 0 -164.377 0.047 0.000 0.000 0.297
C51 C6 #8 N1 #1 C8 20 20 10 1 0 62.306 0.000 0.000 0.000 0.000
C51 N11 #10 C21 #11 H21 20 40 3 5 0 -171.960 0.076 0.000 3.900 0.000
C51 N11 #10 C10 #17 C9 20 40 1 1 0 82.104 0.075 0.000 0.000 0.250
C51 N11 #10 C10 #17 H101 20 40 1 5 0 -40.619 0.059 0.000 0.000 0.250
C51 N11 #10 C10 #17 H102 20 40 1 5 0 -156.753 0.082 0.000 0.000 0.250
C8 N1 #1 C6 #8 H6 1 10 20 5 0 -65.356 0.000 0.000 0.000 0.000
C8 C9 #16 C10 #17 H101 1 1 1 5 0 60.950 -0.007 0.639 -0.630 0.264
C8 C9 #16 C10 #17 H102 1 1 1 5 0 177.240 0.000 0.639 -0.630 0.264
C10 N11 #10 C21 #11 H21 1 40 3 5 0 -18.819 0.406 0.000 3.900 0.000
C10 N11 #10 C51 #14 H51 1 40 20 5 0 69.524 0.018 0.000 0.000 0.297
C10 C9 #16 C8 #15 H81 1 1 1 5 0 -52.658 0.125 0.639 -0.630 0.264
C10 C9 #16 C8 #15 H82 1 1 1 5 0 -170.254 0.003 0.639 -0.630 0.264
H6 C6 #8 C51 #14 H51 5 20 20 5 0 -7.008 0.410 0.000 0.000 0.424
H41 C41 #13 C51 #14 H51 5 20 20 5 0 11.390 0.387 0.000 0.000 0.424
H81 C8 #15 C9 #16 H91 5 1 1 5 0 -175.974 -0.003 0.284 -1.386 0.314
H81 C8 #15 C9 #16 H92 5 1 1 5 0 67.316 -0.972 0.284 -1.386 0.314
H82 C8 #15 C9 #16 H91 5 1 1 5 0 66.430 -0.957 0.284 -1.386 0.314
H82 C8 #15 C9 #16 H92 5 1 1 5 0 -50.280 -0.567 0.284 -1.386 0.314
H91 C9 #16 C10 #17 H101 5 1 1 5 0 -175.638 -0.004 0.284 -1.386 0.314
H91 C9 #16 C10 #17 H102 5 1 1 5 0 -59.347 -0.811 0.284 -1.386 0.314
H92 C9 #16 C10 #17 H101 5 1 1 5 0 -59.201 -0.808 0.284 -1.386 0.314
H92 C9 #16 C10 #17 H102 5 1 1 5 0 57.089 -0.756 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.9754
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-104.493 18.404 55.955 -37.551 -123.075 0.178
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.880 1.493 2.548 -1.055 -28.697 3.938 0.070
C4 #5 O1 #3 3.541 -0.052 0.147 -0.200 -22.808 3.776 0.066
O2 #6 N1 #1 4.108 -0.054 0.019 -0.073 26.635 3.717 0.070
O2 #6 C2 #2 3.545 -0.053 0.146 -0.198 -27.248 3.776 0.066
C5 #7 C2 #2 2.943 1.190 2.116 -0.926 3.043 3.961 0.068
C5 #7 O1 #3 4.165 -0.050 0.017 -0.066 -2.380 3.747 0.067
C6 #8 O1 #3 3.663 -0.066 0.089 -0.154 -8.601 3.747 0.067
C6 #8 N3 #4 2.840 1.647 2.760 -1.113 -9.502 3.914 0.070
C6 #8 O2 #6 3.793 -0.066 0.057 -0.123 -8.311 3.747 0.067
C7 #9 N1 #1 3.773 -0.066 0.111 -0.178 0.000 3.914 0.070
C7 #9 C2 #2 4.220 -0.060 0.030 -0.089 0.000 3.961 0.068
C7 #9 N3 #4 3.634 -0.049 0.178 -0.227 0.000 3.914 0.070
C7 #9 O2 #6 2.994 0.403 0.973 -0.570 0.000 3.747 0.067
N11 #10 N1 #1 2.846 1.539 2.628 -1.090 33.418 3.890 0.072
N11 #10 C2 #2 3.724 -0.060 0.141 -0.201 -40.315 3.938 0.070
N11 #10 N3 #4 4.262 -0.057 0.022 -0.079 25.058 3.890 0.072
N11 #10 C4 #5 4.138 -0.064 0.037 -0.101 -30.381 3.938 0.070
N11 #10 C5 #7 3.241 0.214 0.690 -0.477 -2.664 3.914 0.070
N11 #10 C7 #9 4.451 -0.047 0.013 -0.060 0.000 3.914 0.070
C21 #11 N1 #1 3.261 0.212 0.687 -0.475 -25.819 3.938 0.070
C21 #11 C2 #2 3.659 -0.039 0.197 -0.236 27.183 3.984 0.068
C21 #11 O1 #3 4.349 -0.042 0.010 -0.052 -18.934 3.776 0.066
C21 #11 N3 #4 3.911 -0.070 0.076 -0.146 -18.073 3.938 0.070
C21 #11 C4 #5 3.741 -0.055 0.150 -0.205 22.240 3.984 0.068
C21 #11 C5 #7 3.244 0.260 0.755 -0.495 1.763 3.961 0.068
C21 #11 C6 #8 3.109 0.552 1.205 -0.653 7.806 3.961 0.068
N31 #12 N1 #1 3.498 -0.033 0.232 -0.265 40.362 3.841 0.072
N31 #12 C2 #2 3.687 -0.060 0.137 -0.197 -45.192 3.892 0.069
N31 #12 N3 #4 3.472 -0.024 0.254 -0.278 34.046 3.841 0.072
N31 #12 C4 #5 2.923 1.055 1.936 -0.881 -35.623 3.892 0.069
N31 #12 O2 #6 3.522 -0.068 0.115 -0.183 39.057 3.655 0.072
N31 #12 C6 #8 3.051 0.517 1.162 -0.644 -13.316 3.867 0.069
N31 #12 C7 #9 3.826 -0.069 0.079 -0.149 0.000 3.867 0.069
C41 #13 N1 #1 3.211 0.259 0.765 -0.505 -12.824 3.914 0.070
C41 #13 C2 #2 3.749 -0.058 0.136 -0.194 17.308 3.961 0.068
C41 #13 N3 #4 3.499 -0.008 0.282 -0.290 -9.870 3.914 0.070
C41 #13 O2 #6 3.361 -0.013 0.257 -0.270 -11.944 3.747 0.067
C51 #14 C2 #2 3.612 -0.032 0.215 -0.247 11.496 3.961 0.068
C51 #14 N3 #4 3.905 -0.070 0.072 -0.142 -10.080 3.914 0.070
C51 #14 C4 #5 3.475 0.025 0.343 -0.318 9.989 3.961 0.068
C51 #14 C7 #9 3.137 0.434 1.027 -0.593 0.000 3.938 0.068
C8 #15 O1 #3 2.762 1.295 2.253 -0.958 -15.153 3.747 0.067
C8 #15 N3 #4 3.678 -0.057 0.153 -0.210 -9.823 3.914 0.070
C8 #15 C4 #5 4.332 -0.054 0.021 -0.075 13.123 3.961 0.068
C8 #15 C5 #7 3.888 -0.068 0.080 -0.147 1.006 3.938 0.068
C8 #15 N11 #10 3.018 0.741 1.494 -0.753 -16.176 3.914 0.070
C8 #15 C21 #11 3.764 -0.060 0.129 -0.189 11.497 3.961 0.068
C8 #15 N31 #12 4.414 -0.046 0.012 -0.058 -16.454 3.867 0.069
C8 #15 C41 #13 4.233 -0.058 0.027 -0.084 6.678 3.938 0.068
C8 #15 C51 #14 3.159 0.383 0.949 -0.566 5.706 3.938 0.068
C9 #16 C2 #2 3.227 0.289 0.802 -0.513 0.000 3.961 0.068
C9 #16 O1 #3 3.356 -0.010 0.263 -0.273 0.000 3.747 0.067
C9 #16 N3 #4 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070
C9 #16 C5 #7 4.536 -0.043 0.011 -0.054 0.000 3.938 0.068
C9 #16 C6 #8 3.319 0.135 0.547 -0.412 0.000 3.938 0.068
C9 #16 C21 #11 3.154 0.436 1.030 -0.594 0.000 3.961 0.068
C9 #16 N31 #12 4.170 -0.058 0.026 -0.085 0.000 3.867 0.069
C9 #16 C41 #13 4.374 -0.051 0.017 -0.068 0.000 3.938 0.068
C9 #16 C51 #14 3.291 0.167 0.602 -0.435 0.000 3.938 0.068
C10 #17 N1 #1 3.092 0.512 1.157 -0.645 -17.117 3.914 0.070
C10 #17 C2 #2 4.065 -0.066 0.049 -0.114 20.550 3.961 0.068
C10 #17 C5 #7 4.357 -0.052 0.018 -0.070 1.474 3.938 0.068
C10 #17 C6 #8 3.254 0.216 0.685 -0.469 6.261 3.938 0.068
C10 #17 N31 #12 3.626 -0.055 0.156 -0.211 -18.432 3.867 0.069
C10 #17 C41 #13 3.737 -0.059 0.131 -0.191 6.966 3.938 0.068
H3 #18 O1 #3 2.398 -0.019 0.024 -0.043 -21.453 2.443 0.019
H3 #18 O2 #6 2.398 -0.019 0.024 -0.043 -21.454 2.443 0.019
H3 #18 C5 #7 3.384 -0.032 0.022 -0.053 1.422 3.276 0.033
H6 #19 C2 #2 3.232 0.000 0.118 -0.118 0.000 3.633 0.027
H6 #19 N3 #4 3.575 -0.030 0.029 -0.058 0.000 3.563 0.030
H6 #19 C4 #5 3.357 -0.018 0.074 -0.092 0.000 3.633 0.027
H6 #19 C7 #9 2.583 0.750 1.229 -0.479 0.000 3.599 0.028
H6 #19 N11 #10 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030
H6 #19 C41 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028
H6 #19 C8 #15 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H6 #19 C9 #16 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028
H6 #19 C10 #17 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028
H21 #20 C41 #13 3.285 -0.014 0.088 -0.102 1.286 3.599 0.028
H21 #20 C51 #14 3.269 -0.012 0.093 -0.105 1.103 3.599 0.028
H21 #20 C9 #16 3.224 -0.005 0.110 -0.115 0.000 3.599 0.028
H21 #20 C10 #17 2.728 0.380 0.718 -0.338 1.986 3.599 0.028
H41 #21 C4 #5 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027
H41 #21 C6 #8 3.060 0.043 0.204 -0.161 0.000 3.599 0.028
H41 #21 C7 #9 2.657 0.535 0.936 -0.400 0.000 3.599 0.028
H41 #21 N11 #10 3.102 0.018 0.164 -0.146 0.000 3.563 0.030
H41 #21 C21 #11 2.970 0.110 0.313 -0.203 0.000 3.633 0.027
H51 #22 N1 #1 3.425 -0.028 0.049 -0.077 0.000 3.563 0.030
H51 #22 C5 #7 2.904 0.143 0.369 -0.226 0.000 3.599 0.028
H51 #22 C7 #9 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H51 #22 C21 #11 3.117 0.032 0.181 -0.149 0.000 3.633 0.027
H51 #22 N31 #12 3.289 -0.026 0.066 -0.092 0.000 3.489 0.031
H51 #22 C8 #15 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028
H51 #22 C10 #17 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H51 #22 H6 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H51 #22 H41 #21 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H71 #23 C4 #5 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027
H71 #23 C6 #8 2.725 0.384 0.725 -0.340 0.000 3.599 0.028
H71 #23 C41 #13 2.731 0.373 0.708 -0.335 0.000 3.599 0.028
H71 #23 C51 #14 2.984 0.083 0.273 -0.190 0.000 3.599 0.028
H71 #23 H6 #19 2.509 0.040 0.169 -0.129 0.000 2.970 0.022
H71 #23 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H71 #23 H51 #22 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H72 #24 C4 #5 2.801 0.292 0.588 -0.296 0.000 3.633 0.027
H72 #24 O2 #6 2.798 0.051 0.254 -0.204 0.000 3.280 0.036
H72 #24 C6 #8 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H72 #24 C41 #13 2.886 0.160 0.396 -0.236 0.000 3.599 0.028
H72 #24 C51 #14 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028
H72 #24 H41 #21 2.702 -0.009 0.071 -0.080 0.000 2.970 0.022
H73 #25 N3 #4 3.645 -0.029 0.022 -0.051 0.000 3.563 0.030
H73 #25 C4 #5 2.780 0.326 0.638 -0.311 0.000 3.633 0.027
H73 #25 O2 #6 3.204 -0.036 0.049 -0.084 0.000 3.280 0.036
H73 #25 C6 #8 2.890 0.157 0.390 -0.234 0.000 3.599 0.028
H73 #25 C41 #13 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H73 #25 C51 #14 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028
H73 #25 H6 #19 2.659 -0.003 0.085 -0.089 0.000 2.970 0.022
H81 #26 C2 #2 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027
H81 #26 C6 #8 2.597 0.705 1.167 -0.463 0.000 3.599 0.028
H81 #26 N11 #10 3.302 -0.020 0.077 -0.098 0.000 3.563 0.030
H81 #26 C51 #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H81 #26 C10 #17 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H81 #26 H6 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #27 C2 #2 2.574 0.849 1.358 -0.508 0.000 3.633 0.027
H82 #27 O1 #3 2.452 0.588 1.064 -0.476 0.000 3.280 0.036
H82 #27 C6 #8 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028
H82 #27 C10 #17 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #28 N1 #1 2.699 0.405 0.764 -0.359 0.000 3.563 0.030
H91 #28 C2 #2 2.978 0.104 0.304 -0.200 0.000 3.633 0.027
H91 #28 O1 #3 2.886 0.010 0.176 -0.166 0.000 3.280 0.036
H91 #28 C6 #8 3.711 -0.027 0.019 -0.046 0.000 3.599 0.028
H91 #28 N11 #10 2.752 0.308 0.625 -0.317 0.000 3.563 0.030
H91 #28 C21 #11 2.934 0.138 0.357 -0.220 0.000 3.633 0.027
H91 #28 C51 #14 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028
H91 #28 H21 #20 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H91 #28 H81 #26 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H91 #28 H82 #27 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H92 #29 N1 #1 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030
H92 #29 N11 #10 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030
H92 #29 H81 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H92 #29 H82 #27 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
H101 #30 N1 #1 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030
H101 #30 C6 #8 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H101 #30 C21 #11 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027
H101 #30 C51 #14 2.704 0.428 0.786 -0.358 0.000 3.599 0.028
H101 #30 C8 #15 2.801 0.260 0.545 -0.285 0.000 3.599 0.028
H101 #30 H51 #22 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022
H101 #30 H81 #26 2.564 0.019 0.132 -0.112 0.000 2.970 0.022
H101 #30 H91 #28 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H101 #30 H92 #29 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H102 #31 C21 #11 2.772 0.340 0.656 -0.317 0.000 3.633 0.027
H102 #31 C51 #14 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H102 #31 C8 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H102 #31 H21 #20 2.623 0.004 0.101 -0.097 0.000 2.970 0.022
H102 #31 H91 #28 2.480 0.054 0.193 -0.139 0.000 2.970 0.022
H102 #31 H92 #29 2.439 0.078 0.234 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAKBAS
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 O1 #2 7 O2 #3 32 O3 #4 32
N1 #5 40 N2 #6 42 N3 #7 45 C1 #8 2
C2 #9 2 C3 #10 2 C4 #11 1 C5 #12 2
C6 #13 4 C7 #14 1 C8 #15 37 C9 #16 37
C10 #17 37 C11 #18 37 C12 #19 37 C13 #20 37
C14 #21 3 C15 #22 1 H1 #23 28 H4 #24 5
H17 #25 5 H27 #26 5 H37 #27 5 H9 #28 5
H10 #29 5 H11 #30 5 H12 #31 5 H115 #32 5
H215 #33 5 H315 #34 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SM O1 #2 O=CR O2 #3 O2N O3 #4 O2N
N1 #5 NC=C N2 #6 NSP N3 #7 NO2 C1 #8 C=C
C2 #9 C=C C3 #10 C=C C4 #11 CR C5 #12 C=C
C6 #13 CSP C7 #14 CR C8 #15 CB C9 #16 CB
C10 #17 CB C11 #18 CB C12 #19 CB C13 #20 CB
C14 #21 C=OR C15 #22 CR H1 #23 HNCC H4 #24 HC
H17 #25 HC H27 #26 HC H37 #27 HC H9 #28 HC
H10 #29 HC H11 #30 HC H12 #31 HC H115 #32 HC
H215 #33 HC H315 #34 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.950 O1 #2 -0.570 O2 #3 -0.520 O3 #4 -0.520
N1 #5 -0.600 N2 #6 -0.557 N3 #7 0.907 C1 #8 0.050
C2 #9 -0.038 C3 #10 -0.124 C4 #11 0.420 C5 #12 -0.073
C6 #13 0.492 C7 #14 0.138 C8 #15 -0.143 C9 #16 -0.150
C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 C13 #20 0.133
C14 #21 0.495 C15 #22 0.061 H1 #23 0.400 H4 #24 0.000
H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.150
H10 #29 0.150 H11 #30 0.150 H12 #31 0.150 H115 #32 0.000
H215 #33 0.000 H315 #34 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -1.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 C13 #20 0.000
C14 #21 0.000 C15 #22 0.000 H1 #23 0.000 H4 #24 0.000
H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.000
H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H115 #32 0.000
H215 #33 0.000 H315 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 20.14939
Bond Stretching 6.41037
Angle Bending 21.80610
Out-of-Plane Bending 0.04383
Stretch-Bend -2.19244
Bond Torsion
Rotatable Bonds 9.16296
Ring Bonds -3.25896
Total Torsion 5.90400
Nonbonded
vdW Repulsion 88.08392
vdW Attraction -50.05399
Net vdW 38.02993
Electrostatic -49.85240
RMS gradient = 2.55E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #8 72 2 0 1.753 1.700 0.053 0.749 4.179
O1 #2 C14 #21 7 3 0 1.230 1.222 0.008 0.055 12.950
O2 #3 N3 #7 32 45 0 1.239 1.233 0.006 0.021 9.420
O3 #4 N3 #7 32 45 0 1.239 1.233 0.006 0.024 9.420
N1 #5 C1 #8 40 2 0 1.387 1.370 0.017 0.126 6.110
N1 #5 C2 #9 40 2 0 1.377 1.370 0.007 0.021 6.110
N1 #5 H1 #23 40 28 0 1.017 1.018 -0.001 0.000 6.576
N2 #6 C6 #13 42 4 0 1.163 1.160 0.003 0.011 16.582
N3 #7 C13 #20 45 37 0 1.459 1.431 0.028 0.248 4.705
C1 #8 C5 #12 2 2 0 1.360 1.333 0.027 0.484 9.505
C2 #9 C3 #10 2 2 0 1.347 1.333 0.014 0.134 9.505
C2 #9 C7 #14 2 1 0 1.503 1.482 0.021 0.143 4.539
C3 #10 C4 #11 2 1 0 1.521 1.482 0.039 0.465 4.539
C3 #10 C14 #21 2 3 1 1.481 1.468 0.013 0.058 4.565
C4 #11 C5 #12 1 2 0 1.538 1.482 0.056 0.911 4.539
C4 #11 C8 #15 1 37 0 1.538 1.486 0.052 0.856 4.957
C4 #11 H4 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #12 C6 #13 2 4 1 1.431 1.415 0.016 0.104 5.657
C7 #14 H17 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #14 H27 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #14 H37 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #15 C9 #16 37 37 0 1.413 1.374 0.039 0.563 5.573
C8 #15 C13 #20 37 37 0 1.409 1.374 0.035 0.462 5.573
C9 #16 C10 #17 37 37 0 1.398 1.374 0.024 0.217 5.573
C9 #16 H9 #28 37 5 0 1.092 1.084 0.008 0.025 5.306
C10 #17 C11 #18 37 37 0 1.391 1.374 0.017 0.112 5.573
C10 #17 H10 #29 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #18 C12 #19 37 37 0 1.393 1.374 0.019 0.133 5.573
C11 #18 H11 #30 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #19 C13 #20 37 37 0 1.407 1.374 0.033 0.416 5.573
C12 #19 H12 #31 37 5 0 1.088 1.084 0.004 0.006 5.306
C14 #21 C15 #22 3 1 0 1.505 1.492 0.013 0.053 4.190
C15 #22 H115 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #22 H215 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #22 H315 #34 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 6.4104
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #5 C2 2 40 2 0 126.834 120.651 6.183 0.800 0.997
C1 N1 #5 H1 2 40 28 0 110.687 111.053 -0.366 0.002 0.767
C2 N1 #5 H1 2 40 28 0 120.266 111.053 9.213 1.335 0.767
O2 N3 #7 O3 32 45 32 0 124.848 128.036 -3.188 0.334 1.467
O2 N3 #7 C13 32 45 37 0 117.651 117.857 -0.206 0.001 1.298
O3 N3 #7 C13 32 45 37 0 117.436 117.857 -0.421 0.005 1.298
S1 C1 #8 N1 72 2 40 0 115.273 135.317 -20.044 8.232 0.820
S1 C1 #8 C5 72 2 2 0 127.276 134.269 -6.993 0.866 0.770
N1 C1 #8 C5 40 2 2 0 117.447 126.830 -9.383 1.590 0.773
N1 C2 #9 C3 40 2 2 0 118.432 126.830 -8.398 1.265 0.773
N1 C2 #9 C7 40 2 1 0 116.026 118.515 -2.489 0.136 0.982
C3 C2 #9 C7 2 2 1 0 125.534 122.141 3.393 0.166 0.672
C2 C3 #10 C4 2 2 1 0 121.230 122.141 -0.911 0.012 0.672
C2 C3 #10 C14 2 2 3 1 120.588 111.297 9.291 0.964 0.545
C4 C3 #10 C14 1 2 3 1 118.137 116.104 2.033 0.062 0.698
C3 C4 #11 C5 2 1 2 0 113.275 111.453 1.822 0.080 1.113
C3 C4 #11 C8 2 1 37 0 110.874 111.446 -0.572 0.007 0.985
C3 C4 #11 H4 2 1 5 0 106.450 110.292 -3.842 0.210 0.632
C5 C4 #11 C8 2 1 37 0 110.883 111.446 -0.563 0.007 0.985
C5 C4 #11 H4 2 1 5 0 104.427 110.292 -5.865 0.496 0.632
C8 C4 #11 H4 37 1 5 0 110.648 109.491 1.157 0.018 0.627
C1 C5 #12 C4 2 2 1 0 120.999 122.141 -1.142 0.019 0.672
C1 C5 #12 C6 2 2 4 1 123.009 121.053 1.956 0.075 0.902
C4 C5 #12 C6 1 2 4 1 115.984 121.613 -5.629 0.611 0.846
N2 C6 #13 C5 42 4 2 1 171.959 180.000 -8.041 0.671 0.474
C2 C7 #14 H17 2 1 5 0 110.083 110.292 -0.209 0.001 0.632
C2 C7 #14 H27 2 1 5 0 113.508 110.292 3.216 0.140 0.632
C2 C7 #14 H37 2 1 5 0 110.011 110.292 -0.281 0.001 0.632
H17 C7 #14 H27 5 1 5 0 107.320 108.836 -1.516 0.026 0.516
H17 C7 #14 H37 5 1 5 0 108.235 108.836 -0.601 0.004 0.516
H27 C7 #14 H37 5 1 5 0 107.504 108.836 -1.332 0.020 0.516
C4 C8 #15 C9 1 37 37 0 118.424 120.419 -1.995 0.071 0.803
C4 C8 #15 C13 1 37 37 0 124.743 120.419 4.324 0.319 0.803
C9 C8 #15 C13 37 37 37 0 116.816 119.977 -3.161 0.150 0.669
C8 C9 #16 C10 37 37 37 0 121.674 119.977 1.697 0.042 0.669
C8 C9 #16 H9 37 37 5 0 119.983 120.571 -0.588 0.004 0.563
C10 C9 #16 H9 37 37 5 0 118.336 120.571 -2.235 0.063 0.563
C9 C10 #17 C11 37 37 37 0 120.280 119.977 0.303 0.001 0.669
C9 C10 #17 H10 37 37 5 0 119.448 120.571 -1.123 0.016 0.563
C11 C10 #17 H10 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C10 C11 #18 C12 37 37 37 0 119.667 119.977 -0.310 0.001 0.669
C10 C11 #18 H11 37 37 5 0 120.031 120.571 -0.540 0.004 0.563
C12 C11 #18 H11 37 37 5 0 120.302 120.571 -0.269 0.001 0.563
C11 C12 #19 C13 37 37 37 0 119.943 119.977 -0.034 0.000 0.669
C11 C12 #19 H12 37 37 5 0 119.260 120.571 -1.311 0.021 0.563
C13 C12 #19 H12 37 37 5 0 120.797 120.571 0.226 0.001 0.563
N3 C13 #20 C8 45 37 37 0 122.185 112.337 9.848 2.206 1.114
N3 C13 #20 C12 45 37 37 0 116.192 112.337 3.855 0.353 1.114
C8 C13 #20 C12 37 37 37 0 121.617 119.977 1.640 0.039 0.669
O1 C14 #21 C3 7 3 2 1 120.816 122.623 -1.807 0.068 0.936
O1 C14 #21 C15 7 3 1 0 121.868 124.410 -2.542 0.135 0.938
C3 C14 #21 C15 2 3 1 1 117.277 116.853 0.424 0.004 1.106
C14 C15 #22 H115 3 1 5 0 109.369 108.385 0.984 0.014 0.650
C14 C15 #22 H215 3 1 5 0 111.263 108.385 2.878 0.116 0.650
C14 C15 #22 H315 3 1 5 0 109.091 108.385 0.706 0.007 0.650
H115 C15 #22 H215 5 1 5 0 108.401 108.836 -0.435 0.002 0.516
H115 C15 #22 H315 5 1 5 0 109.806 108.836 0.970 0.011 0.516
H215 C15 #22 H315 5 1 5 0 108.895 108.836 0.059 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 21.8061
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #5 C2 2 40 2 0 126.834 6.183 0.017 0.080 0.300
C2 N1 #5 C1 2 40 2 0 126.834 6.183 0.007 0.032 0.300
C1 N1 #5 H1 2 40 28 0 110.687 -0.366 0.017 -0.005 0.342
H1 N1 #5 C1 28 40 2 0 110.687 -0.366 -0.001 0.000 0.156
C2 N1 #5 H1 2 40 28 0 120.266 9.213 0.007 0.055 0.342
H1 N1 #5 C2 28 40 2 0 120.266 9.213 -0.001 -0.003 0.156
O2 N3 #7 O3 32 45 32 0 124.848 -3.188 0.006 -0.013 0.300
O3 N3 #7 O2 32 45 32 0 124.848 -3.188 0.006 -0.014 0.300
O2 N3 #7 C13 32 45 37 0 117.651 -0.206 0.006 -0.001 0.300
C13 N3 #7 O2 37 45 32 0 117.651 -0.206 0.028 -0.004 0.300
O3 N3 #7 C13 32 45 37 0 117.436 -0.421 0.006 -0.002 0.300
C13 N3 #7 O3 37 45 32 0 117.436 -0.421 0.028 -0.009 0.300
S1 C1 #8 N1 72 2 40 0 115.273 -20.044 0.053 -1.323 0.500
N1 C1 #8 S1 40 2 72 0 115.273 -20.044 0.017 -0.260 0.300
S1 C1 #8 C5 72 2 2 0 127.276 -6.993 0.053 -0.462 0.500
C5 C1 #8 S1 2 2 72 0 127.276 -6.993 0.027 -0.144 0.300
N1 C1 #8 C5 40 2 2 0 117.447 -9.383 0.017 -0.158 0.390
C5 C1 #8 N1 2 2 40 0 117.447 -9.383 0.027 -0.186 0.289
N1 C2 #9 C3 40 2 2 0 118.432 -8.398 0.007 -0.057 0.390
C3 C2 #9 N1 2 2 40 0 118.432 -8.398 0.014 -0.086 0.289
N1 C2 #9 C7 40 2 1 0 116.026 -2.489 0.007 -0.013 0.300
C7 C2 #9 N1 1 2 40 0 116.026 -2.489 0.021 -0.040 0.300
C3 C2 #9 C7 2 2 1 0 125.534 3.393 0.014 0.025 0.207
C7 C2 #9 C3 1 2 2 0 125.534 3.393 0.021 0.037 0.203
C2 C3 #10 C4 2 2 1 0 121.230 -0.911 0.014 -0.007 0.207
C4 C3 #10 C2 1 2 2 0 121.230 -0.911 0.039 -0.018 0.203
C2 C3 #10 C14 2 2 3 2 120.588 9.291 0.014 0.051 0.155
C14 C3 #10 C2 3 2 2 2 120.588 9.291 0.013 0.035 0.112
C4 C3 #10 C14 1 2 3 2 118.137 2.033 0.039 0.049 0.244
C14 C3 #10 C4 3 2 1 2 118.137 2.033 0.013 0.020 0.292
C3 C4 #11 C5 2 1 2 0 113.275 1.822 0.039 0.051 0.282
C5 C4 #11 C3 2 1 2 0 113.275 1.822 0.056 0.072 0.282
C3 C4 #11 C8 2 1 37 0 110.874 -0.572 0.039 -0.017 0.300
C8 C4 #11 C3 37 1 2 0 110.874 -0.572 0.052 -0.022 0.300
C3 C4 #11 H4 2 1 5 0 106.450 -3.842 0.039 -0.089 0.234
H4 C4 #11 C3 5 1 2 0 106.450 -3.842 0.002 -0.002 0.088
C5 C4 #11 C8 2 1 37 0 110.883 -0.563 0.056 -0.024 0.300
C8 C4 #11 C5 37 1 2 0 110.883 -0.563 0.052 -0.022 0.300
C5 C4 #11 H4 2 1 5 0 104.427 -5.865 0.056 -0.192 0.234
H4 C4 #11 C5 5 1 2 0 104.427 -5.865 0.002 -0.003 0.088
C8 C4 #11 H4 37 1 5 0 110.648 1.157 0.052 0.043 0.287
H4 C4 #11 C8 5 1 37 0 110.648 1.157 0.002 0.000 0.074
C1 C5 #12 C4 2 2 1 0 120.999 -1.142 0.027 -0.016 0.207
C4 C5 #12 C1 1 2 2 0 120.999 -1.142 0.056 -0.032 0.203
C1 C5 #12 C6 2 2 4 2 123.009 1.956 0.027 0.040 0.300
C6 C5 #12 C1 4 2 2 2 123.009 1.956 0.016 0.024 0.300
C4 C5 #12 C6 1 2 4 2 115.984 -5.629 0.056 -0.237 0.300
C6 C5 #12 C4 4 2 1 2 115.984 -5.629 0.016 -0.069 0.300
C2 C7 #14 H17 2 1 5 0 110.083 -0.209 0.021 -0.003 0.234
H17 C7 #14 C2 5 1 2 0 110.083 -0.209 0.002 0.000 0.088
C2 C7 #14 H27 2 1 5 0 113.508 3.216 0.021 0.040 0.234
H27 C7 #14 C2 5 1 2 0 113.508 3.216 0.000 0.000 0.088
C2 C7 #14 H37 2 1 5 0 110.011 -0.281 0.021 -0.004 0.234
H37 C7 #14 C2 5 1 2 0 110.011 -0.281 0.002 0.000 0.088
H17 C7 #14 H27 5 1 5 0 107.320 -1.516 0.002 -0.001 0.115
H27 C7 #14 H17 5 1 5 0 107.320 -1.516 0.000 0.000 0.115
H17 C7 #14 H37 5 1 5 0 108.235 -0.601 0.002 0.000 0.115
H37 C7 #14 H17 5 1 5 0 108.235 -0.601 0.002 0.000 0.115
H27 C7 #14 H37 5 1 5 0 107.504 -1.332 0.000 0.000 0.115
H37 C7 #14 H27 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115
C4 C8 #15 C9 1 37 37 0 118.424 -1.995 0.052 -0.125 0.485
C9 C8 #15 C4 37 37 1 0 118.424 -1.995 0.039 -0.061 0.311
C4 C8 #15 C13 1 37 37 0 124.743 4.324 0.052 0.272 0.485
C13 C8 #15 C4 37 37 1 0 124.743 4.324 0.035 0.119 0.311
C9 C8 #15 C13 37 37 37 0 116.816 -3.161 0.039 0.127 -0.411
C13 C8 #15 C9 37 37 37 0 116.816 -3.161 0.035 0.115 -0.411
C8 C9 #16 C10 37 37 37 0 121.674 1.697 0.039 -0.068 -0.411
C10 C9 #16 C8 37 37 37 0 121.674 1.697 0.024 -0.042 -0.411
C8 C9 #16 H9 37 37 5 0 119.983 -0.588 0.039 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.983 -0.588 0.008 -0.003 0.279
C10 C9 #16 H9 37 37 5 0 118.336 -2.235 0.024 -0.033 0.250
H9 C9 #16 C10 5 37 37 0 118.336 -2.235 0.008 -0.013 0.279
C9 C10 #17 C11 37 37 37 0 120.280 0.303 0.024 -0.007 -0.411
C11 C10 #17 C9 37 37 37 0 120.280 0.303 0.017 -0.005 -0.411
C9 C10 #17 H10 37 37 5 0 119.448 -1.123 0.024 -0.017 0.250
H10 C10 #17 C9 5 37 37 0 119.448 -1.123 0.004 -0.003 0.279
C11 C10 #17 H10 37 37 5 0 120.269 -0.302 0.017 -0.003 0.250
H10 C10 #17 C11 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C10 C11 #18 C12 37 37 37 0 119.667 -0.310 0.017 0.005 -0.411
C12 C11 #18 C10 37 37 37 0 119.667 -0.310 0.019 0.006 -0.411
C10 C11 #18 H11 37 37 5 0 120.031 -0.540 0.017 -0.006 0.250
H11 C11 #18 C10 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279
C12 C11 #18 H11 37 37 5 0 120.302 -0.269 0.019 -0.003 0.250
H11 C11 #18 C12 5 37 37 0 120.302 -0.269 0.003 0.000 0.279
C11 C12 #19 C13 37 37 37 0 119.943 -0.034 0.019 0.001 -0.411
C13 C12 #19 C11 37 37 37 0 119.943 -0.034 0.033 0.001 -0.411
C11 C12 #19 H12 37 37 5 0 119.260 -1.311 0.019 -0.015 0.250
H12 C12 #19 C11 5 37 37 0 119.260 -1.311 0.004 -0.004 0.279
C13 C12 #19 H12 37 37 5 0 120.797 0.226 0.033 0.005 0.250
H12 C12 #19 C13 5 37 37 0 120.797 0.226 0.004 0.001 0.279
N3 C13 #20 C8 45 37 37 0 122.185 9.848 0.028 0.207 0.300
C8 C13 #20 N3 37 37 45 0 122.185 9.848 0.035 0.261 0.300
N3 C13 #20 C12 45 37 37 0 116.192 3.855 0.028 0.081 0.300
C12 C13 #20 N3 37 37 45 0 116.192 3.855 0.033 0.097 0.300
C8 C13 #20 C12 37 37 37 0 121.617 1.640 0.035 -0.060 -0.411
C12 C13 #20 C8 37 37 37 0 121.617 1.640 0.033 -0.056 -0.411
O1 C14 #21 C3 7 3 2 1 120.816 -1.807 0.008 -0.028 0.794
C3 C14 #21 O1 2 3 7 1 120.816 -1.807 0.013 -0.013 0.214
O1 C14 #21 C15 7 3 1 0 121.868 -2.542 0.008 -0.042 0.856
C15 C14 #21 O1 1 3 7 0 121.868 -2.542 0.013 -0.013 0.154
C3 C14 #21 C15 2 3 1 2 117.277 0.424 0.013 0.006 0.409
C15 C14 #21 C3 1 3 2 2 117.277 0.424 0.013 0.004 0.246
C14 C15 #22 H115 3 1 5 0 109.369 0.984 0.013 0.005 0.157
H115 C15 #22 C14 5 1 3 0 109.369 0.984 0.000 0.000 0.115
C14 C15 #22 H215 3 1 5 0 111.263 2.878 0.013 0.015 0.157
H215 C15 #22 C14 5 1 3 0 111.263 2.878 0.000 0.000 0.115
C14 C15 #22 H315 3 1 5 0 109.091 0.706 0.013 0.004 0.157
H315 C15 #22 C14 5 1 3 0 109.091 0.706 0.000 0.000 0.115
H115 C15 #22 H215 5 1 5 0 108.401 -0.435 0.000 0.000 0.115
H215 C15 #22 H115 5 1 5 0 108.401 -0.435 0.000 0.000 0.115
H115 C15 #22 H315 5 1 5 0 109.806 0.970 0.000 0.000 0.115
H315 C15 #22 H115 5 1 5 0 109.806 0.970 0.000 0.000 0.115
H215 C15 #22 H315 5 1 5 0 108.895 0.059 0.000 0.000 0.115
H315 C15 #22 H215 5 1 5 0 108.895 0.059 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.1924
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 H1 #23 2 40 2 28 15.935 -0.028 -0.005
C1 N1 H1 C2 #9 2 40 28 2 -13.585 -0.020 -0.005
C2 N1 H1 C1 #8 2 40 28 2 14.739 -0.024 -0.005
O2 N3 O3 C13 #20 32 45 32 37 2.678 0.024 0.150
O2 N3 C13 O3 #4 32 45 37 32 -2.481 0.020 0.150
O3 N3 C13 O2 #3 32 45 37 32 2.476 0.020 0.150
S1 C1 N1 C5 #12 72 2 40 2 -0.546 0.000 0.020
S1 C1 C5 N1 #5 72 2 2 40 0.620 0.000 0.020
N1 C1 C5 S1 #1 40 2 2 72 -0.556 0.000 0.020
N1 C2 C3 C7 #14 40 2 2 1 0.900 0.000 0.020
N1 C2 C7 C3 #10 40 2 1 2 -0.881 0.000 0.020
C3 C2 C7 N1 #5 2 2 1 40 0.972 0.000 0.020
C2 C3 C4 C14 #21 2 2 1 3 2.143 0.003 0.026
C2 C3 C14 C4 #11 2 2 3 1 -2.129 0.003 0.026
C4 C3 C14 C2 #9 1 2 3 2 2.078 0.002 0.026
C1 C5 C4 C6 #13 2 2 1 4 -0.953 0.000 0.020
C1 C5 C6 C4 #11 2 2 4 1 0.975 0.000 0.020
C4 C5 C6 C1 #8 1 2 4 2 -0.909 0.000 0.020
C4 C8 C9 C13 #20 1 37 37 37 1.243 0.001 0.040
C4 C8 C13 C9 #16 1 37 37 37 -1.330 0.002 0.040
C9 C8 C13 C4 #11 37 37 37 1 1.225 0.001 0.040
C8 C9 C10 H9 #28 37 37 37 5 -0.788 0.000 0.015
C8 C9 H9 C10 #17 37 37 5 37 0.774 0.000 0.015
C10 C9 H9 C8 #15 37 37 5 37 -0.761 0.000 0.015
C9 C10 C11 H10 #29 37 37 37 5 -0.495 0.000 0.015
C9 C10 H10 C11 #18 37 37 5 37 0.491 0.000 0.015
C11 C10 H10 C9 #16 37 37 5 37 -0.495 0.000 0.015
C10 C11 C12 H11 #30 37 37 37 5 -0.127 0.000 0.015
C10 C11 H11 C12 #19 37 37 5 37 0.128 0.000 0.015
C12 C11 H11 C10 #17 37 37 5 37 -0.128 0.000 0.015
C11 C12 C13 H12 #31 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #20 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #18 37 37 5 37 0.000 0.000 0.015
N3 C13 C8 C12 #19 45 37 37 37 -0.780 0.000 0.035
N3 C13 C12 C8 #15 45 37 37 37 0.735 0.000 0.035
C8 C13 C12 N3 #7 37 37 37 45 -0.775 0.000 0.035
O1 C14 C3 C15 #22 7 3 2 1 1.977 0.012 0.138
O1 C14 C15 C3 #10 7 3 1 2 -1.999 0.012 0.138
C3 C14 C15 O1 #2 2 3 1 7 1.910 0.011 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0438
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #8 N1 #5 C2 72 2 40 2 0 168.462 0.148 0.000 3.700 0.000
S1 C1 #8 N1 #5 H1 72 2 40 28 0 5.528 0.034 0.000 3.700 0.000
S1 C1 #8 C5 #12 C4 72 2 2 1 0 179.873 0.000 0.000 12.000 0.000
S1 C1 #8 C5 #12 C6 72 2 2 4 0 -1.264 0.006 0.000 12.000 0.000
O1 C14 #21 C3 #10 C2 7 3 2 2 1 -79.133 2.123 0.362 1.978 0.000
O1 C14 #21 C3 #10 C4 7 3 2 1 1 103.281 1.506 -0.401 2.028 -0.318
O1 C14 #21 C15 #22 H115 7 3 1 5 0 -46.863 -0.159 0.659 -1.407 0.308
O1 C14 #21 C15 #22 H215 7 3 1 5 0 -166.589 -0.030 0.659 -1.407 0.308
O1 C14 #21 C15 #22 H315 7 3 1 5 0 73.252 -0.830 0.659 -1.407 0.308
O2 N3 #7 C13 #20 C8 32 45 37 37 0 -48.766 1.018 0.000 1.800 0.000
O2 N3 #7 C13 #20 C12 32 45 37 37 0 130.366 1.045 0.000 1.800 0.000
O3 N3 #7 C13 #20 C8 32 45 37 37 0 134.030 0.930 0.000 1.800 0.000
O3 N3 #7 C13 #20 C12 32 45 37 37 0 -46.839 0.958 0.000 1.800 0.000
N1 C1 #8 C5 #12 C4 40 2 2 1 0 -0.826 0.002 0.000 12.000 0.000
N1 C1 #8 C5 #12 C6 40 2 2 4 0 178.037 0.014 0.000 12.000 0.000
N1 C2 #9 C3 #10 C4 40 2 2 1 0 1.559 0.009 0.000 12.000 0.000
N1 C2 #9 C3 #10 C14 40 2 2 3 0 -175.951 0.060 0.000 12.000 0.000
N1 C2 #9 C7 #14 H17 40 2 1 5 0 57.719 0.000 0.000 0.000 0.000
N1 C2 #9 C7 #14 H27 40 2 1 5 0 178.030 0.000 0.000 0.000 0.000
N1 C2 #9 C7 #14 H37 40 2 1 5 0 -61.473 0.000 0.000 0.000 0.000
N3 C13 #20 C8 #15 C4 45 37 37 1 0 -3.052 0.020 0.000 7.000 0.000
N3 C13 #20 C8 #15 C9 45 37 37 37 0 178.438 0.005 0.000 7.000 0.000
N3 C13 #20 C12 #19 C11 45 37 37 37 0 -178.709 0.004 0.000 7.000 0.000
N3 C13 #20 C12 #19 H12 45 37 37 5 0 1.253 0.003 0.000 7.000 0.000
C1 N1 #5 C2 #9 C3 2 40 2 2 0 10.636 0.126 0.000 3.700 0.000
C1 N1 #5 C2 #9 C7 2 40 2 1 0 -168.363 0.151 0.000 3.700 0.000
C1 C5 #12 C4 #11 C3 2 2 1 2 0 10.737 -0.755 -0.293 0.115 -0.508
C1 C5 #12 C4 #11 C8 2 2 1 37 0 -114.661 -0.637 0.000 0.000 -0.650
C1 C5 #12 C4 #11 H4 2 2 1 5 0 126.138 -0.686 0.501 -0.410 -0.535
C2 N1 #5 C1 #8 C5 2 40 2 2 0 -10.923 0.133 0.000 3.700 0.000
C2 C3 #10 C4 #11 C5 2 2 1 2 0 -11.145 -0.752 -0.293 0.115 -0.508
C2 C3 #10 C4 #11 C8 2 2 1 37 0 114.258 -0.635 0.000 0.000 -0.650
C2 C3 #10 C4 #11 H4 2 2 1 5 0 -125.337 -0.692 0.501 -0.410 -0.535
C2 C3 #10 C14 #21 C15 2 2 3 1 1 98.643 1.030 -0.325 1.553 -0.487
C3 C2 #9 N1 #5 H1 2 2 40 28 0 172.101 0.049 0.000 3.756 -0.530
C3 C2 #9 C7 #14 H17 2 2 1 5 0 -121.199 -0.714 0.501 -0.410 -0.535
C3 C2 #9 C7 #14 H27 2 2 1 5 0 -0.888 -0.034 0.501 -0.410 -0.535
C3 C2 #9 C7 #14 H37 2 2 1 5 0 119.609 -0.718 0.501 -0.410 -0.535
C3 C4 #11 C5 #12 C6 2 1 2 4 2 -168.203 0.000 0.000 0.000 0.000
C3 C4 #11 C8 #15 C9 2 1 37 37 0 -66.866 0.006 0.000 0.000 0.200
C3 C4 #11 C8 #15 C13 2 1 37 37 0 114.646 0.196 0.000 0.000 0.200
C3 C14 #21 C15 #22 H115 2 3 1 5 2 135.386 0.097 0.000 0.000 0.115
C3 C14 #21 C15 #22 H215 2 3 1 5 2 15.660 0.097 0.000 0.000 0.115
C3 C14 #21 C15 #22 H315 2 3 1 5 2 -104.499 0.097 0.000 0.000 0.115
C4 C3 #10 C2 #9 C7 1 2 2 1 0 -179.547 0.001 -0.403 12.000 0.000
C4 C3 #10 C14 #21 C15 1 2 3 1 1 -78.943 1.956 0.136 1.798 0.630
C4 C8 #15 C9 #16 C10 1 37 37 37 0 -178.185 0.007 0.000 7.000 0.000
C4 C8 #15 C9 #16 H9 1 37 37 5 0 0.906 0.002 0.000 7.000 0.000
C4 C8 #15 C13 #20 C12 1 37 37 37 0 177.864 0.010 0.000 7.000 0.000
C5 C1 #8 N1 #5 H1 2 2 40 28 0 -173.857 0.029 0.000 3.756 -0.530
C5 C4 #11 C3 #10 C14 2 1 2 3 2 166.425 0.000 0.000 0.000 0.000
C5 C4 #11 C8 #15 C9 2 1 37 37 0 59.869 0.000 0.000 0.000 0.200
C5 C4 #11 C8 #15 C13 2 1 37 37 0 -118.619 0.200 0.000 0.000 0.200
C6 C5 #12 C4 #11 C8 4 2 1 37 2 66.399 0.000 0.000 0.000 0.000
C6 C5 #12 C4 #11 H4 4 2 1 5 2 -52.801 0.000 0.000 0.000 0.000
C7 C2 #9 N1 #5 H1 1 2 40 28 0 -6.897 0.053 0.000 3.700 0.000
C7 C2 #9 C3 #10 C14 1 2 2 3 0 2.943 0.032 0.000 12.000 0.000
C8 C4 #11 C3 #10 C14 37 1 2 3 2 -68.172 0.000 0.000 0.000 0.000
C8 C9 #16 C10 #17 C11 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000
C8 C9 #16 C10 #17 H10 37 37 37 5 0 179.453 0.001 0.000 7.000 0.000
C8 C13 #20 C12 #19 C11 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000
C8 C13 #20 C12 #19 H12 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000
C9 C8 #15 C4 #11 H4 37 37 1 5 0 175.257 0.003 0.000 -0.420 0.391
C9 C8 #15 C13 #20 C12 37 37 37 37 0 -0.646 0.001 0.000 7.000 0.000
C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.263 0.000 0.000 7.000 0.000
C9 C10 #17 C11 #18 H11 37 37 37 5 0 179.590 0.000 0.000 7.000 0.000
C10 C9 #16 C8 #15 C13 37 37 37 37 0 0.423 0.000 0.000 7.000 0.000
C10 C11 #18 C12 #19 C13 37 37 37 37 0 0.043 0.000 0.000 7.000 0.000
C10 C11 #18 C12 #19 H12 37 37 37 5 0 -179.919 0.000 0.000 7.000 0.000
C11 C10 #17 C9 #16 H9 37 37 37 5 0 -179.083 0.002 0.000 7.000 0.000
C12 C11 #18 C10 #17 H10 37 37 37 5 0 -179.690 0.000 0.000 7.000 0.000
C13 C8 #15 C4 #11 H4 37 37 1 5 0 -3.231 0.387 0.000 -0.420 0.391
C13 C8 #15 C9 #16 H9 37 37 37 5 0 179.514 0.001 0.000 7.000 0.000
C13 C12 #19 C11 #18 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000
C14 C3 #10 C4 #11 H4 3 2 1 5 2 52.232 -0.004 0.000 0.000 -0.108
H9 C9 #16 C10 #17 H10 5 37 37 5 0 0.348 0.000 0.000 7.000 0.000
H10 C10 #17 C11 #18 H11 5 37 37 5 0 0.163 0.000 0.000 7.000 0.000
H11 C11 #18 C12 #19 H12 5 37 37 5 0 0.228 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 5.9040
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-2.660 38.030 88.084 -50.054 -49.852 9.163
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 O1 #2 3.793 -0.067 0.033 -0.100 25.615 3.559 0.076
N2 #6 S1 #1 4.024 -0.069 0.339 -0.408 43.141 4.379 0.118
N3 #7 N2 #6 4.334 -0.057 0.022 -0.080 -38.274 3.962 0.072
C1 #8 N2 #6 3.570 0.017 0.329 -0.311 -1.916 4.055 0.068
C2 #9 S1 #1 3.989 -0.006 0.533 -0.539 2.237 4.478 0.127
C2 #9 O1 #2 3.134 0.359 0.876 -0.517 1.703 3.916 0.061
C3 #10 S1 #1 4.589 -0.124 0.093 -0.216 8.419 4.478 0.127
C3 #10 O2 #3 3.636 -0.038 0.185 -0.223 5.799 3.955 0.064
C3 #10 N3 #7 4.051 -0.069 0.085 -0.153 -9.092 4.115 0.069
C3 #10 C1 #8 2.859 3.161 4.765 -1.604 -0.530 4.193 0.068
C4 #11 S1 #1 4.206 -0.108 0.203 -0.311 -23.345 4.393 0.117
C4 #11 O1 #2 3.401 -0.027 0.223 -0.250 -17.272 3.747 0.067
C4 #11 O2 #3 3.018 0.454 1.064 -0.610 -23.633 3.795 0.069
C4 #11 O3 #4 4.078 -0.059 0.027 -0.086 -17.563 3.795 0.069
C4 #11 N1 #5 2.793 1.996 3.232 -1.236 -22.069 3.914 0.070
C4 #11 N2 #6 3.478 0.002 0.304 -0.302 -16.516 3.914 0.070
C4 #11 N3 #7 3.063 0.773 1.540 -0.767 30.467 3.984 0.070
C5 #12 O2 #3 4.311 -0.052 0.021 -0.073 2.899 3.955 0.064
C5 #12 N3 #7 4.159 -0.069 0.060 -0.129 -5.238 4.115 0.069
C5 #12 C2 #9 2.850 3.261 4.897 -1.635 0.240 4.193 0.068
C6 #13 S1 #1 3.208 3.312 5.438 -2.127 -35.743 4.463 0.126
C6 #13 N1 #5 3.693 -0.037 0.206 -0.243 -19.649 4.032 0.068
C6 #13 N3 #7 4.146 -0.069 0.059 -0.128 35.320 4.093 0.070
C6 #13 C2 #9 4.275 -0.066 0.050 -0.116 -1.443 4.174 0.068
C6 #13 C3 #10 3.844 -0.042 0.190 -0.232 -3.896 4.174 0.068
C7 #14 S1 #1 5.021 -0.077 0.020 -0.097 -8.598 4.393 0.117
C7 #14 O1 #2 3.346 -0.006 0.272 -0.278 -7.703 3.747 0.067
C7 #14 C1 #8 3.771 -0.044 0.176 -0.221 0.450 4.075 0.067
C7 #14 C4 #11 3.928 -0.068 0.070 -0.138 3.633 3.938 0.068
C7 #14 C5 #12 4.337 -0.059 0.030 -0.088 -0.766 4.075 0.067
C8 #15 S1 #1 5.102 -0.085 0.023 -0.108 8.786 4.478 0.127
C8 #15 O1 #2 3.509 -0.010 0.238 -0.249 7.631 3.916 0.061
C8 #15 O2 #3 2.942 1.118 1.992 -0.874 6.212 3.955 0.064
C8 #15 O3 #4 3.491 0.012 0.303 -0.290 5.249 3.955 0.064
C8 #15 N1 #5 3.832 -0.058 0.139 -0.196 7.365 4.055 0.068
C8 #15 N2 #6 3.805 -0.054 0.151 -0.206 6.886 4.055 0.068
C8 #15 C1 #8 3.548 0.121 0.523 -0.402 -0.497 4.193 0.068
C8 #15 C2 #9 3.523 0.146 0.567 -0.421 0.382 4.193 0.068
C8 #15 C6 #13 3.098 1.206 2.138 -0.932 -5.586 4.174 0.068
C9 #16 S1 #1 5.067 -0.087 0.025 -0.113 9.248 4.478 0.127
C9 #16 O1 #2 3.932 -0.061 0.058 -0.119 7.131 3.916 0.061
C9 #16 O2 #3 4.278 -0.054 0.023 -0.077 5.985 3.955 0.064
C9 #16 N1 #5 3.852 -0.060 0.130 -0.190 7.660 4.055 0.068
C9 #16 N2 #6 4.461 -0.053 0.020 -0.073 6.151 4.055 0.068
C9 #16 N3 #7 3.768 -0.037 0.209 -0.246 -8.874 4.115 0.069
C9 #16 C1 #8 3.697 0.015 0.323 -0.308 -0.665 4.193 0.068
C9 #16 C2 #9 3.725 0.002 0.295 -0.293 0.504 4.193 0.068
C9 #16 C3 #10 3.123 1.158 2.072 -0.914 1.458 4.193 0.068
C9 #16 C5 #12 3.070 1.433 2.452 -1.019 0.877 4.193 0.068
C9 #16 C6 #13 3.720 -0.003 0.284 -0.287 -6.502 4.174 0.068
C10 #17 N3 #7 4.240 -0.067 0.047 -0.114 -10.532 4.115 0.069
C10 #17 C3 #10 4.426 -0.061 0.034 -0.095 1.378 4.193 0.068
C10 #17 C4 #11 3.840 -0.055 0.141 -0.196 -4.032 4.075 0.067
C10 #17 C5 #12 4.366 -0.064 0.040 -0.104 0.826 4.193 0.068
C10 #17 C6 #13 4.771 -0.044 0.012 -0.056 -5.084 4.174 0.068
C11 #18 O3 #4 4.168 -0.059 0.033 -0.091 6.141 3.955 0.064
C11 #18 N3 #7 3.724 -0.025 0.241 -0.265 -8.978 4.115 0.069
C11 #18 C4 #11 4.377 -0.057 0.026 -0.083 -4.725 4.075 0.067
C11 #18 C8 #15 2.841 3.367 5.035 -1.669 1.854 4.193 0.068
C12 #19 O2 #3 3.412 0.060 0.397 -0.337 5.612 3.955 0.064
C12 #19 O3 #4 2.816 1.885 3.039 -1.155 6.778 3.955 0.064
C12 #19 C3 #10 4.793 -0.045 0.012 -0.056 1.273 4.193 0.068
C12 #19 C4 #11 3.898 -0.061 0.117 -0.178 -3.973 4.075 0.067
C12 #19 C5 #12 4.800 -0.044 0.012 -0.056 0.752 4.193 0.068
C12 #19 C9 #16 2.785 4.095 5.988 -1.893 1.977 4.193 0.068
C13 #20 O1 #2 4.041 -0.058 0.041 -0.099 -6.153 3.916 0.061
C13 #20 N2 #6 4.181 -0.065 0.046 -0.111 -5.816 4.055 0.068
C13 #20 C1 #8 4.831 -0.043 0.011 -0.054 0.452 4.193 0.068
C13 #20 C2 #9 4.785 -0.045 0.012 -0.057 -0.349 4.193 0.068
C13 #20 C3 #10 3.612 0.067 0.425 -0.358 -1.120 4.193 0.068
C13 #20 C5 #12 3.653 0.039 0.372 -0.333 -0.655 4.193 0.068
C13 #20 C6 #13 3.817 -0.035 0.207 -0.243 5.620 4.174 0.068
C13 #20 C10 #17 2.783 4.118 6.018 -1.900 -1.754 4.193 0.068
C14 #21 O2 #3 3.270 0.087 0.464 -0.377 -25.725 3.823 0.068
C14 #21 N1 #5 3.711 -0.058 0.147 -0.205 -19.651 3.938 0.070
C14 #21 N3 #7 4.006 -0.070 0.070 -0.140 36.724 4.006 0.070
C14 #21 C1 #8 4.332 -0.060 0.032 -0.093 1.874 4.095 0.067
C14 #21 C5 #12 3.910 -0.061 0.120 -0.181 -2.277 4.095 0.067
C14 #21 C7 #14 2.976 1.032 1.895 -0.863 5.626 3.961 0.068
C14 #21 C8 #15 3.168 0.678 1.385 -0.707 -5.493 4.095 0.067
C14 #21 C9 #16 3.890 -0.059 0.128 -0.187 -6.253 4.095 0.067
C14 #21 C13 #20 3.827 -0.051 0.157 -0.208 5.634 4.095 0.067
C15 #22 O2 #3 3.191 0.145 0.571 -0.426 -3.250 3.795 0.069
C15 #22 N3 #7 4.253 -0.061 0.030 -0.091 4.270 3.984 0.070
C15 #22 C2 #9 3.430 0.137 0.545 -0.408 -0.167 4.075 0.067
C15 #22 C4 #11 3.354 0.100 0.485 -0.385 1.874 3.938 0.068
C15 #22 C5 #12 4.599 -0.046 0.014 -0.060 -0.319 4.075 0.067
C15 #22 C7 #14 3.803 -0.065 0.106 -0.170 0.727 3.938 0.068
C15 #22 C8 #15 4.181 -0.065 0.048 -0.112 -0.687 4.075 0.067
C15 #22 C13 #20 4.570 -0.048 0.015 -0.063 0.583 4.075 0.067
H1 #23 S1 #1 2.577 0.006 0.132 -0.126 -36.031 2.924 0.028
H1 #23 C3 #10 3.263 -0.029 0.053 -0.082 -3.723 3.403 0.031
H1 #23 C5 #12 3.207 -0.026 0.066 -0.092 -2.239 3.403 0.031
H1 #23 C7 #14 2.596 0.230 0.529 -0.299 5.203 3.276 0.033
H4 #24 O2 #3 2.358 1.215 1.904 -0.689 0.000 3.368 0.034
H4 #24 O3 #4 3.551 -0.031 0.017 -0.049 0.000 3.368 0.034
H4 #24 N1 #5 3.569 -0.030 0.029 -0.059 0.000 3.563 0.030
H4 #24 N2 #6 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030
H4 #24 N3 #7 2.616 0.794 1.286 -0.492 0.000 3.667 0.028
H4 #24 C1 #8 3.202 0.047 0.195 -0.148 0.000 3.793 0.025
H4 #24 C2 #9 3.199 0.048 0.197 -0.149 0.000 3.793 0.025
H4 #24 C6 #13 2.659 0.798 1.270 -0.472 0.000 3.763 0.025
H4 #24 C9 #16 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025
H4 #24 C13 #20 2.731 0.634 1.045 -0.411 0.000 3.793 0.025
H4 #24 C14 #21 2.744 0.390 0.727 -0.338 0.000 3.633 0.027
H4 #24 C15 #22 3.014 0.066 0.244 -0.178 0.000 3.599 0.028
H17 #25 N1 #5 2.720 0.364 0.706 -0.342 0.000 3.563 0.030
H17 #25 C1 #8 3.996 -0.022 0.013 -0.035 0.000 3.793 0.025
H17 #25 C3 #10 3.243 0.032 0.168 -0.136 0.000 3.793 0.025
H17 #25 C14 #21 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027
H17 #25 H1 #23 2.576 -0.013 0.058 -0.072 0.000 2.792 0.021
H27 #26 O1 #2 2.740 0.090 0.323 -0.233 0.000 3.280 0.036
H27 #26 N1 #5 3.389 -0.026 0.056 -0.082 0.000 3.563 0.030
H27 #26 C3 #10 2.724 0.652 1.070 -0.418 0.000 3.793 0.025
H27 #26 C14 #21 2.571 0.862 1.374 -0.512 0.000 3.633 0.027
H27 #26 C15 #22 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H37 #27 N1 #5 2.745 0.320 0.642 -0.322 0.000 3.563 0.030
H37 #27 C3 #10 3.234 0.035 0.174 -0.139 0.000 3.793 0.025
H37 #27 C14 #21 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027
H37 #27 H1 #23 2.692 -0.020 0.034 -0.054 0.000 2.792 0.021
H9 #28 S1 #1 4.384 -0.035 0.020 -0.055 -10.672 4.182 0.037
H9 #28 N1 #5 3.117 0.013 0.155 -0.142 -9.437 3.563 0.030
H9 #28 C1 #8 3.122 0.085 0.260 -0.174 0.785 3.793 0.025
H9 #28 C2 #9 3.195 0.050 0.199 -0.150 -0.586 3.793 0.025
H9 #28 C3 #10 3.005 0.172 0.395 -0.223 -2.019 3.793 0.025
H9 #28 C4 #11 2.721 0.392 0.736 -0.343 5.661 3.599 0.028
H9 #28 C5 #12 2.910 0.281 0.554 -0.274 -1.232 3.793 0.025
H9 #28 C6 #13 3.794 -0.025 0.023 -0.048 6.377 3.763 0.025
H9 #28 C11 #18 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H9 #28 C12 #19 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H9 #28 C13 #20 3.404 -0.005 0.095 -0.099 1.439 3.793 0.025
H10 #29 C8 #15 3.431 -0.009 0.086 -0.094 -1.540 3.793 0.025
H10 #29 C12 #19 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H10 #29 C13 #20 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025
H10 #29 H9 #28 2.451 0.071 0.221 -0.150 2.241 2.970 0.022
H11 #30 C8 #15 3.928 -0.023 0.016 -0.039 -1.797 3.793 0.025
H11 #30 C9 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H11 #30 C13 #20 3.412 -0.006 0.092 -0.098 1.435 3.793 0.025
H11 #30 H10 #29 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H12 #31 O2 #3 3.649 -0.029 0.012 -0.041 -7.003 3.368 0.034
H12 #31 O3 #4 2.621 0.318 0.668 -0.350 -9.696 3.368 0.034
H12 #31 N3 #7 2.635 0.731 1.201 -0.469 12.619 3.667 0.028
H12 #31 C8 #15 3.444 -0.010 0.082 -0.092 -1.534 3.793 0.025
H12 #31 C9 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H12 #31 C10 #17 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H12 #31 H11 #30 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H115 #32 O1 #2 2.649 0.182 0.471 -0.290 0.000 3.280 0.036
H115 #32 O2 #3 2.793 0.102 0.335 -0.233 0.000 3.368 0.034
H115 #32 N3 #7 3.962 -0.023 0.010 -0.033 0.000 3.667 0.028
H115 #32 C3 #10 3.349 0.004 0.115 -0.111 0.000 3.793 0.025
H215 #33 O1 #2 3.272 -0.036 0.037 -0.073 0.000 3.280 0.036
H215 #33 O2 #3 3.073 -0.017 0.108 -0.125 0.000 3.368 0.034
H215 #33 C2 #9 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025
H215 #33 C3 #10 2.617 1.013 1.552 -0.539 0.000 3.793 0.025
H215 #33 C4 #11 3.076 0.037 0.192 -0.156 0.000 3.599 0.028
H215 #33 H4 #24 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H315 #34 O1 #2 2.801 0.049 0.250 -0.202 0.000 3.280 0.036
H315 #34 C2 #9 3.677 -0.024 0.036 -0.060 0.000 3.793 0.025
H315 #34 C3 #10 3.153 0.068 0.232 -0.163 0.000 3.793 0.025
H315 #34 C7 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H315 #34 H27 #26 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAKCEX
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39
N5 #5 9 C6 #6 3 C7 #7 37 C8 #8 37
C9 #9 63 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 N14 #14 9 N15 #15 53 N16 #16 47
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL
N5 #5 N=C C6 #6 C=N C7 #7 CB C8 #8 CB
C9 #9 C5A C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB N14 #14 N=N N15 #15 =N= N16 #16 NAZT
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772
N5 #5 -0.652 C6 #6 0.575 C7 #7 0.086 C8 #8 0.053
C9 #9 0.134 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 N14 #14 -0.529 N15 #15 0.688 N16 #16 -0.370
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 N14 #14 0.000 N15 #15 0.000 N16 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.83065
Bond Stretching 2.40094
Angle Bending 5.29513
Out-of-Plane Bending 0.00000
Stretch-Bend 0.61524
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 52.41234
vdW Attraction -24.14706
Net vdW 28.26528
Electrostatic -29.74593
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 66 66 0 1.378 1.368 0.010 0.029 3.874
N1 #1 C9 #9 66 63 0 1.314 1.313 0.001 0.000 8.326
N2 #2 N3 #3 66 65 0 1.329 1.323 0.006 0.020 7.243
N3 #3 N4 #4 65 39 0 1.339 1.339 0.000 0.000 5.513
N4 #4 N5 #5 39 9 1 1.354 1.337 0.017 0.092 4.685
N4 #4 C9 #9 39 63 0 1.373 1.364 0.009 0.033 6.301
N5 #5 C6 #6 9 3 0 1.302 1.290 0.012 0.098 10.077
C6 #6 C7 #7 3 37 1 1.507 1.457 0.050 0.733 4.488
C6 #6 N14 #14 3 9 1 1.373 1.364 0.009 0.036 6.273
C7 #7 C8 #8 37 37 0 1.404 1.374 0.030 0.331 5.573
C7 #7 C10 #10 37 37 0 1.398 1.374 0.024 0.225 5.573
C8 #8 C9 #9 37 63 1 1.439 1.436 0.003 0.003 5.178
C8 #8 C13 #13 37 37 0 1.395 1.374 0.021 0.176 5.573
C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.205 5.573
C10 #10 H4 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 C12 #12 37 37 0 1.397 1.374 0.023 0.207 5.573
C11 #11 H3 #19 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #12 C13 #13 37 37 0 1.396 1.374 0.022 0.181 5.573
C12 #12 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C13 #13 H1 #17 37 5 0 1.089 1.084 0.005 0.008 5.306
N14 #14 N15 #15 9 53 0 1.244 1.242 0.002 0.003 7.291
N15 #15 N16 #16 53 47 0 1.140 1.140 0.000 0.000 12.192
TOTAL BOND STRAIN ENERGY = 2.4009
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C9 66 66 63 0 105.296 106.735 -1.439 0.064 1.406
N1 N2 #2 N3 66 66 65 0 111.335 111.306 0.029 0.000 1.932
N2 N3 #3 N4 66 65 39 0 105.380 106.360 -0.980 0.034 1.589
N3 N4 #4 N5 65 39 9 1 122.950 122.487 0.463 0.005 1.170
N3 N4 #4 C9 65 39 63 0 109.093 112.087 -2.994 0.258 1.284
N5 N4 #4 C9 9 39 63 1 127.957 127.725 0.232 0.001 0.981
N4 N5 #5 C6 39 9 3 1 114.558 108.538 6.020 1.062 1.396
N5 C6 #6 C7 9 3 37 1 124.849 119.569 5.280 0.587 0.997
N5 C6 #6 N14 9 3 9 1 120.276 120.094 0.182 0.001 1.119
C7 C6 #6 N14 37 3 9 2 114.875 114.740 0.135 0.000 1.060
C6 C7 #7 C8 3 37 37 1 117.408 114.475 2.933 0.147 0.798
C6 C7 #7 C10 3 37 37 1 122.664 114.475 8.189 1.106 0.798
C8 C7 #7 C10 37 37 37 0 119.928 119.977 -0.049 0.000 0.669
C7 C8 #8 C9 37 37 63 1 116.551 120.190 -3.639 0.266 0.894
C7 C8 #8 C13 37 37 37 0 120.381 119.977 0.404 0.002 0.669
C9 C8 #8 C13 63 37 37 1 123.068 120.190 2.878 0.159 0.894
N1 C9 #9 N4 66 63 39 0 108.895 110.865 -1.970 0.087 1.012
N1 C9 #9 C8 66 63 37 1 132.427 128.130 4.297 0.342 0.871
N4 C9 #9 C8 39 63 37 1 118.678 123.481 -4.803 0.488 0.934
C7 C10 #10 C11 37 37 37 0 119.554 119.977 -0.423 0.003 0.669
C7 C10 #10 H4 37 37 5 0 121.247 120.571 0.676 0.006 0.563
C11 C10 #10 H4 37 37 5 0 119.199 120.571 -1.372 0.023 0.563
C10 C11 #11 C12 37 37 37 0 120.344 119.977 0.367 0.002 0.669
C10 C11 #11 H3 37 37 5 0 119.899 120.571 -0.672 0.006 0.563
C12 C11 #11 H3 37 37 5 0 119.757 120.571 -0.814 0.008 0.563
C11 C12 #12 C13 37 37 37 0 120.284 119.977 0.307 0.001 0.669
C11 C12 #12 H2 37 37 5 0 119.884 120.571 -0.687 0.006 0.563
C13 C12 #12 H2 37 37 5 0 119.833 120.571 -0.738 0.007 0.563
C8 C13 #13 C12 37 37 37 0 119.509 119.977 -0.468 0.003 0.669
C8 C13 #13 H1 37 37 5 0 120.620 120.571 0.049 0.000 0.563
C12 C13 #13 H1 37 37 5 0 119.870 120.571 -0.701 0.006 0.563
C6 N14 #14 N15 3 9 53 1 114.888 110.578 4.310 0.534 1.351
N14 N15 #15 N16 9 53 47 0 177.640 180.000 -2.360 0.079 0.649
TOTAL ANGLE STRAIN ENERGY = 5.2951
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C9 66 66 63 0 105.296 -1.439 0.010 -0.003 0.077
C9 N1 #1 N2 63 66 66 0 105.296 -1.439 0.001 0.000 0.234
N1 N2 #2 N3 66 66 65 0 111.335 0.029 0.010 0.000 0.101
N3 N2 #2 N1 65 66 66 0 111.335 0.029 0.006 0.000 0.199
N2 N3 #3 N4 66 65 39 0 105.380 -0.980 0.006 -0.004 0.258
N4 N3 #3 N2 39 65 66 0 105.380 -0.980 0.000 0.000 0.397
N3 N4 #4 N5 65 39 9 1 122.950 0.463 0.000 0.000 0.300
N5 N4 #4 N3 9 39 65 1 122.950 0.463 0.017 0.006 0.300
N3 N4 #4 C9 65 39 63 0 109.093 -2.994 0.000 0.002 0.506
C9 N4 #4 N3 63 39 65 0 109.093 -2.994 0.009 -0.048 0.741
N5 N4 #4 C9 9 39 63 1 127.957 0.232 0.017 0.003 0.300
C9 N4 #4 N5 63 39 9 1 127.957 0.232 0.009 0.002 0.300
N4 N5 #5 C6 39 9 3 2 114.558 6.020 0.017 0.076 0.300
C6 N5 #5 N4 3 9 39 2 114.558 6.020 0.012 0.053 0.300
N5 C6 #6 C7 9 3 37 2 124.849 5.280 0.012 0.047 0.300
C7 C6 #6 N5 37 3 9 2 124.849 5.280 0.050 0.199 0.300
N5 C6 #6 N14 9 3 9 1 120.276 0.182 0.012 0.002 0.300
N14 C6 #6 N5 9 3 9 1 120.276 0.182 0.009 0.001 0.300
C7 C6 #6 N14 37 3 9 3 114.875 0.135 0.050 0.005 0.300
N14 C6 #6 C7 9 3 37 3 114.875 0.135 0.009 0.001 0.300
C6 C7 #7 C8 3 37 37 1 117.408 2.933 0.050 0.066 0.179
C8 C7 #7 C6 37 37 3 1 117.408 2.933 0.030 0.047 0.217
C6 C7 #7 C10 3 37 37 1 122.664 8.189 0.050 0.184 0.179
C10 C7 #7 C6 37 37 3 1 122.664 8.189 0.024 0.108 0.217
C8 C7 #7 C10 37 37 37 0 119.928 -0.049 0.030 0.002 -0.411
C10 C7 #7 C8 37 37 37 0 119.928 -0.049 0.024 0.001 -0.411
C7 C8 #8 C9 37 37 63 2 116.551 -3.639 0.030 -0.081 0.300
C9 C8 #8 C7 63 37 37 2 116.551 -3.639 0.003 -0.008 0.300
C7 C8 #8 C13 37 37 37 0 120.381 0.404 0.030 -0.012 -0.411
C13 C8 #8 C7 37 37 37 0 120.381 0.404 0.021 -0.009 -0.411
C9 C8 #8 C13 63 37 37 2 123.068 2.878 0.003 0.006 0.300
C13 C8 #8 C9 37 37 63 2 123.068 2.878 0.021 0.046 0.300
N1 C9 #9 N4 66 63 39 0 108.895 -1.970 0.001 -0.001 0.525
N4 C9 #9 N1 39 63 66 0 108.895 -1.970 0.009 -0.019 0.436
N1 C9 #9 C8 66 63 37 1 132.427 4.297 0.001 0.002 0.300
C8 C9 #9 N1 37 63 66 1 132.427 4.297 0.003 0.010 0.300
N4 C9 #9 C8 39 63 37 1 118.678 -4.803 0.009 -0.031 0.300
C8 C9 #9 N4 37 63 39 1 118.678 -4.803 0.003 -0.011 0.300
C7 C10 #10 C11 37 37 37 0 119.554 -0.423 0.024 0.011 -0.411
C11 C10 #10 C7 37 37 37 0 119.554 -0.423 0.023 0.010 -0.411
C7 C10 #10 H4 37 37 5 0 121.247 0.676 0.024 0.010 0.250
H4 C10 #10 C7 5 37 37 0 121.247 0.676 0.003 0.002 0.279
C11 C10 #10 H4 37 37 5 0 119.199 -1.372 0.023 -0.020 0.250
H4 C10 #10 C11 5 37 37 0 119.199 -1.372 0.003 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.344 0.367 0.023 -0.009 -0.411
C12 C11 #11 C10 37 37 37 0 120.344 0.367 0.023 -0.009 -0.411
C10 C11 #11 H3 37 37 5 0 119.899 -0.672 0.023 -0.010 0.250
H3 C11 #11 C10 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279
C12 C11 #11 H3 37 37 5 0 119.757 -0.814 0.023 -0.012 0.250
H3 C11 #11 C12 5 37 37 0 119.757 -0.814 0.004 -0.003 0.279
C11 C12 #12 C13 37 37 37 0 120.284 0.307 0.023 -0.007 -0.411
C13 C12 #12 C11 37 37 37 0 120.284 0.307 0.022 -0.007 -0.411
C11 C12 #12 H2 37 37 5 0 119.884 -0.687 0.023 -0.010 0.250
H2 C12 #12 C11 5 37 37 0 119.884 -0.687 0.004 -0.002 0.279
C13 C12 #12 H2 37 37 5 0 119.833 -0.738 0.022 -0.010 0.250
H2 C12 #12 C13 5 37 37 0 119.833 -0.738 0.004 -0.002 0.279
C8 C13 #13 C12 37 37 37 0 119.509 -0.468 0.021 0.010 -0.411
C12 C13 #13 C8 37 37 37 0 119.509 -0.468 0.022 0.010 -0.411
C8 C13 #13 H1 37 37 5 0 120.620 0.049 0.021 0.001 0.250
H1 C13 #13 C8 5 37 37 0 120.620 0.049 0.005 0.000 0.279
C12 C13 #13 H1 37 37 5 0 119.870 -0.701 0.022 -0.010 0.250
H1 C13 #13 C12 5 37 37 0 119.870 -0.701 0.005 -0.002 0.279
C6 N14 #14 N15 3 9 53 1 114.888 4.310 0.009 0.029 0.300
N15 N14 #14 C6 53 9 3 1 114.888 4.310 0.002 0.007 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6152
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N4 N5 C9 #9 65 39 9 63 0.000 0.000 0.020
N3 N4 C9 N5 #5 65 39 63 9 0.000 0.000 0.020
N5 N4 C9 N3 #3 9 39 63 65 0.000 0.000 0.020
N5 C6 C7 N14 #14 9 3 37 9 0.000 0.000 0.130
N5 C6 N14 C7 #7 9 3 9 37 0.000 0.000 0.130
C7 C6 N14 N5 #5 37 3 9 9 0.000 0.000 0.130
C6 C7 C8 C10 #10 3 37 37 37 0.000 0.000 0.027
C6 C7 C10 C8 #8 3 37 37 37 0.000 0.000 0.027
C8 C7 C10 C6 #6 37 37 37 3 0.000 0.000 0.027
C7 C8 C9 C13 #13 37 37 63 37 0.000 0.000 0.035
C7 C8 C13 C9 #9 37 37 37 63 0.000 0.000 0.035
C9 C8 C13 C7 #7 63 37 37 37 0.000 0.000 0.035
N1 C9 N4 C8 #8 66 63 39 37 0.000 0.000 0.050
N1 C9 C8 N4 #4 66 63 37 39 0.000 0.000 0.050
N4 C9 C8 N1 #1 39 63 37 66 0.000 0.000 0.050
C7 C10 C11 H4 #20 37 37 37 5 0.000 0.000 0.015
C7 C10 H4 C11 #11 37 37 5 37 0.000 0.000 0.015
C11 C10 H4 C7 #7 37 37 5 37 0.000 0.000 0.015
C10 C11 C12 H3 #19 37 37 37 5 0.000 0.000 0.015
C10 C11 H3 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C11 H3 C10 #10 37 37 5 37 0.000 0.000 0.015
C11 C12 C13 H2 #18 37 37 37 5 0.000 0.000 0.015
C11 C12 H2 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H2 C11 #11 37 37 5 37 0.000 0.000 0.015
C8 C13 C12 H1 #17 37 37 37 5 0.000 0.000 0.015
C8 C13 H1 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C13 H1 C8 #8 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.001 0.000 0.000 7.000 0.000
N1 C9 #9 N4 #4 N3 66 63 39 65 0 -0.002 0.000 0.000 4.000 0.000
N1 C9 #9 N4 #4 N5 66 63 39 9 0 -180.000 0.000 0.000 4.000 0.000
N1 C9 #9 C8 #8 C7 66 63 37 37 1 179.999 0.000 0.000 1.800 0.000
N1 C9 #9 C8 #8 C13 66 63 37 37 1 -0.005 0.000 0.000 1.800 0.000
N2 N1 #1 C9 #9 N4 66 66 63 39 0 0.002 0.000 0.000 7.000 0.000
N2 N1 #1 C9 #9 C8 66 66 63 37 0 -179.995 0.000 0.000 7.000 0.000
N2 N3 #3 N4 #4 N5 66 65 39 9 0 179.999 0.000 0.000 4.000 0.000
N2 N3 #3 N4 #4 C9 66 65 39 63 0 0.001 0.000 0.000 4.000 0.000
N3 N2 #2 N1 #1 C9 65 66 66 63 0 -0.002 0.000 0.000 7.000 0.000
N3 N4 #4 N5 #5 C6 65 39 9 3 1 -179.997 0.000 0.000 6.000 0.000
N3 N4 #4 C9 #9 C8 65 39 63 37 0 179.996 0.000 0.000 4.000 0.000
N4 N5 #5 C6 #6 C7 39 9 3 37 0 0.000 0.000 0.000 16.000 0.000
N4 N5 #5 C6 #6 N14 39 9 3 9 0 180.000 0.000 0.000 16.000 0.000
N4 C9 #9 C8 #8 C7 39 63 37 37 1 0.002 0.000 0.000 1.800 0.000
N4 C9 #9 C8 #8 C13 39 63 37 37 1 179.997 0.000 0.000 1.800 0.000
N5 N4 #4 C9 #9 C8 9 39 63 37 0 -0.002 0.000 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 9 3 37 37 1 0.000 0.000 0.000 2.500 0.000
N5 C6 #6 C7 #7 C10 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000
N5 C6 #6 N14 #14 N15 9 3 9 53 1 0.001 0.000 0.000 1.800 0.000
C6 N5 #5 N4 #4 C9 3 9 39 63 1 0.000 0.000 0.000 6.000 0.000
C6 C7 #7 C8 #8 C9 3 37 37 63 0 -0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C13 3 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C6 C7 #7 C10 #10 C11 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C10 #10 H4 3 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
C7 C6 #6 N14 #14 N15 37 3 9 53 1 -179.999 0.000 0.000 1.800 0.000
C7 C8 #8 C13 #13 C12 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C7 C8 #8 C13 #13 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C10 #10 C11 #11 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C7 C10 #10 C11 #11 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 N14 37 37 3 9 1 -180.000 0.000 0.000 2.500 0.000
C8 C7 #7 C10 #10 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C8 C7 #7 C10 #10 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C13 #13 C12 #12 C11 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C8 C13 #13 C12 #12 H2 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 C10 63 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C9 C8 #8 C13 #13 C12 63 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #8 C13 #13 H1 63 37 37 5 0 0.005 0.000 0.000 7.000 0.000
C10 C7 #7 C6 #6 N14 37 37 3 9 1 0.002 0.000 0.000 2.500 0.000
C10 C7 #7 C8 #8 C13 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
H1 C13 #13 C12 #12 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H2 C12 #12 C11 #11 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H3 C11 #11 C10 #10 H4 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-1.481 28.265 52.412 -24.147 -29.746 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.501 -0.060 0.148 -0.208 15.460 3.709 0.071
N5 #5 N2 #2 3.426 -0.046 0.194 -0.240 0.000 3.709 0.071
C6 #6 N1 #1 4.016 -0.061 0.035 -0.097 -15.872 3.823 0.067
C6 #6 N2 #2 4.332 -0.046 0.013 -0.059 0.000 3.823 0.067
C6 #6 N3 #3 3.493 0.004 0.309 -0.304 -16.888 3.938 0.070
C7 #7 N1 #1 3.697 -0.048 0.147 -0.195 -1.937 3.955 0.063
C7 #7 N2 #2 4.474 -0.043 0.013 -0.056 0.000 3.955 0.063
C7 #7 N3 #3 4.054 -0.068 0.068 -0.136 -2.915 4.055 0.068
C7 #7 N4 #4 2.726 4.079 5.978 -1.899 5.968 4.095 0.069
C8 #8 N2 #2 3.568 -0.019 0.227 -0.246 0.000 3.955 0.063
C8 #8 N3 #3 3.556 0.026 0.345 -0.320 -1.530 4.055 0.068
C8 #8 N5 #5 2.902 1.633 2.715 -1.082 -2.915 4.015 0.066
C9 #9 C6 #6 2.741 3.751 5.530 -1.780 6.847 4.095 0.067
C10 #10 N4 #4 4.123 -0.069 0.063 -0.132 -9.210 4.095 0.069
C10 #10 N5 #5 3.752 -0.051 0.156 -0.207 6.407 4.015 0.066
C10 #10 C9 #9 3.712 0.008 0.308 -0.300 -1.326 4.193 0.068
C11 #11 C6 #6 3.819 -0.050 0.161 -0.211 -5.550 4.095 0.067
C11 #11 C8 #8 2.788 4.059 5.941 -1.882 -0.698 4.193 0.068
C11 #11 C9 #9 4.225 -0.068 0.062 -0.129 -1.555 4.193 0.068
C12 #12 N1 #1 4.481 -0.043 0.012 -0.055 3.717 3.955 0.063
C12 #12 C6 #6 4.299 -0.062 0.036 -0.097 -6.584 4.095 0.067
C12 #12 C7 #7 2.793 3.988 5.848 -1.860 -1.133 4.193 0.068
C12 #12 C9 #9 3.753 -0.010 0.270 -0.279 -1.311 4.193 0.068
C13 #13 N1 #1 3.093 0.542 1.162 -0.620 4.019 3.955 0.063
C13 #13 N2 #2 4.392 -0.047 0.016 -0.063 0.000 3.955 0.063
C13 #13 N4 #4 3.716 -0.028 0.232 -0.260 -7.654 4.095 0.069
C13 #13 N5 #5 4.298 -0.057 0.028 -0.085 7.470 4.015 0.066
C13 #13 C6 #6 3.784 -0.044 0.181 -0.224 -5.601 4.095 0.067
C13 #13 C10 #10 2.807 3.796 5.598 -1.802 1.961 4.193 0.068
N14 #14 N4 #4 3.518 -0.024 0.251 -0.275 -28.483 3.892 0.071
N14 #14 C8 #8 3.697 -0.040 0.187 -0.228 -1.863 4.015 0.066
N14 #14 C9 #9 4.112 -0.065 0.049 -0.113 -5.633 4.015 0.066
N14 #14 C10 #10 2.840 2.093 3.335 -1.242 6.837 4.015 0.066
N14 #14 C11 #11 4.237 -0.060 0.033 -0.093 6.146 4.015 0.066
N15 #15 N4 #4 3.903 -0.072 0.081 -0.153 44.593 3.938 0.072
N15 #15 N5 #5 2.553 4.315 6.314 -1.999 -42.913 3.841 0.072
N15 #15 C7 #7 3.554 0.026 0.347 -0.320 4.097 4.055 0.068
N15 #15 C8 #8 4.692 -0.042 0.010 -0.052 2.553 4.055 0.068
N15 #15 C10 #10 4.084 -0.068 0.062 -0.130 -8.288 4.055 0.068
N16 #16 N4 #4 4.570 -0.044 0.010 -0.054 -20.520 3.938 0.072
N16 #16 N5 #5 3.239 0.140 0.576 -0.436 24.354 3.841 0.072
N16 #16 C6 #6 3.231 0.258 0.762 -0.504 -16.143 3.938 0.070
N16 #16 C7 #7 4.652 -0.044 0.011 -0.055 -2.253 4.055 0.068
H1 #17 N1 #1 2.857 0.055 0.251 -0.196 -5.793 3.368 0.034
H1 #17 C7 #7 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025
H1 #17 C9 #9 2.748 0.588 0.983 -0.395 1.782 3.793 0.025
H1 #17 C10 #10 3.896 -0.024 0.017 -0.041 -1.894 3.793 0.025
H1 #17 C11 #11 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H2 #18 C7 #7 3.881 -0.024 0.018 -0.042 1.092 3.793 0.025
H2 #18 C8 #8 3.398 -0.004 0.097 -0.101 0.574 3.793 0.025
H2 #18 C10 #10 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #18 H1 #17 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H3 #19 C7 #7 3.403 -0.005 0.095 -0.100 0.933 3.793 0.025
H3 #19 C8 #8 3.876 -0.024 0.019 -0.043 0.672 3.793 0.025
H3 #19 C13 #13 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H3 #19 H2 #18 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H4 #20 C6 #6 2.796 0.300 0.599 -0.299 7.544 3.633 0.027
H4 #20 C8 #8 3.420 -0.007 0.089 -0.097 0.571 3.793 0.025
H4 #20 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #20 C13 #13 3.894 -0.024 0.018 -0.041 -1.894 3.793 0.025
H4 #20 N14 #14 2.530 0.740 1.238 -0.498 -10.212 3.489 0.031
H4 #20 N15 #15 3.718 -0.028 0.017 -0.045 9.094 3.563 0.030
H4 #20 H3 #19 2.470 0.060 0.202 -0.143 2.224 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAKDOI
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 25
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1
C9 #9 1 C10 #10 3 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 63 C15 #15 64 C16 #16 37
CL1 #17 12 N1 #18 10 N2 #19 40 N3 #20 66
N4 #21 65 O1 #22 7 O2 #23 7 O3 #24 6
S1 #25 44 H3 #26 5 H4 #27 5 H6 #28 5
H8 #29 5 H91 #30 5 H92 #31 5 H12 #32 5
H13 #33 5 H16 #34 5 H10 #35 28 H30 #36 24
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=ON C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR
C9 #9 CR C10 #10 COO C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 C5A C15 #15 C5B C16 #16 CB
CL1 #17 CL N1 #18 NC=O N2 #19 NC=C N3 #20 N5B
N4 #21 N5A O1 #22 O=CN O2 #23 O=CO O3 #24 OC=O
S1 #25 STHI H3 #26 HC H4 #27 HC H6 #28 HC
H8 #29 HC H91 #30 HC H92 #31 HC H12 #32 HC
H13 #33 HC H16 #34 HC H10 #35 HNCO H30 #36 HOCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.544 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150
C5 #5 0.177 C6 #6 -0.150 C7 #7 -0.143 C8 #8 0.513
C9 #9 0.061 C10 #10 0.659 C11 #11 0.100 C12 #12 -0.150
C13 #13 -0.150 C14 #14 0.040 C15 #15 0.227 C16 #16 -0.150
CL1 #17 -0.177 N1 #18 -0.410 N2 #19 -0.489 N3 #20 -0.227
N4 #21 -0.221 O1 #22 -0.570 O2 #23 -0.570 O3 #24 -0.650
S1 #25 0.181 H3 #26 0.150 H4 #27 0.150 H6 #28 0.150
H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.150
H13 #33 0.150 H16 #34 0.150 H10 #35 0.370 H30 #36 0.500
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
CL1 #17 0.000 N1 #18 0.000 N2 #19 0.000 N3 #20 0.000
N4 #21 0.000 O1 #22 0.000 O2 #23 0.000 O3 #24 0.000
S1 #25 0.000 H3 #26 0.000 H4 #27 0.000 H6 #28 0.000
H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.000
H13 #33 0.000 H16 #34 0.000 H10 #35 0.000 H30 #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.07023
Bond Stretching 5.50707
Angle Bending 13.17012
Out-of-Plane Bending -0.42496
Stretch-Bend 0.61558
Bond Torsion
Rotatable Bonds 6.10616
Ring Bonds 3.66586
Total Torsion 9.77201
Nonbonded
vdW Repulsion 95.60110
vdW Attraction -50.67156
Net vdW 44.92954
Electrostatic -21.49913
RMS gradient = 3.41E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 37 1 1.486 1.457 0.029 0.251 4.488
C1 #1 N1 #18 3 10 0 1.379 1.369 0.010 0.044 5.829
C1 #1 O1 #22 3 7 0 1.225 1.222 0.003 0.009 12.950
C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.261 5.573
C2 #2 C7 #7 37 37 0 1.405 1.374 0.031 0.369 5.573
C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.188 5.573
C3 #3 H3 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.152 5.573
C4 #4 H4 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.187 5.573
C5 #5 CL1 #17 37 12 0 1.720 1.721 -0.001 0.000 3.378
C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.353 5.573
C6 #6 H6 #28 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 1 0 1.520 1.486 0.034 0.377 4.957
C8 #8 C9 #9 1 1 0 1.531 1.508 0.023 0.151 4.258
C8 #8 N2 #19 1 40 0 1.485 1.446 0.039 0.500 4.922
C8 #8 H8 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #9 C10 #10 1 3 0 1.496 1.492 0.004 0.006 4.190
C9 #9 H91 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #9 H92 #31 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #10 O2 #23 3 7 0 1.219 1.222 -0.003 0.007 12.950
C10 #10 O3 #24 3 6 0 1.347 1.355 -0.008 0.025 5.801
C11 #11 C12 #12 37 37 0 1.406 1.374 0.032 0.382 5.573
C11 #11 C16 #16 37 37 0 1.410 1.374 0.036 0.472 5.573
C11 #11 N2 #19 37 40 0 1.417 1.398 0.019 0.158 6.168
C12 #12 C13 #13 37 37 0 1.403 1.374 0.029 0.318 5.573
C12 #12 H12 #32 37 5 0 1.089 1.084 0.005 0.008 5.306
C13 #13 C14 #14 37 63 0 1.397 1.372 0.025 0.257 6.095
C13 #13 H13 #33 37 5 0 1.085 1.084 0.001 0.001 5.306
C14 #14 C15 #15 63 64 0 1.395 1.377 0.018 0.157 7.118
C14 #14 S1 #25 63 44 0 1.722 1.717 0.005 0.006 3.589
C15 #15 C16 #16 64 37 0 1.413 1.379 0.034 0.475 6.161
C15 #15 N3 #20 64 66 0 1.391 1.369 0.022 0.147 4.456
C16 #16 H16 #34 37 5 0 1.085 1.084 0.001 0.000 5.306
N1 #18 N2 #19 10 40 0 1.407 1.382 0.025 0.165 3.841
N1 #18 H10 #35 10 28 0 1.016 1.015 0.001 0.000 6.663
N3 #20 N4 #21 66 65 0 1.322 1.323 -0.001 0.001 7.243
N4 #21 S1 #25 65 44 0 1.670 1.684 -0.014 0.046 3.374
O3 #24 H30 #36 6 24 0 0.983 0.981 0.002 0.002 7.403
TOTAL BOND STRAIN ENERGY = 5.5071
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 37 3 10 1 116.504 112.495 4.009 0.377 1.101
C2 C1 #1 O1 37 3 7 1 121.415 119.968 1.447 0.033 0.734
N1 C1 #1 O1 10 3 7 0 122.078 127.152 -5.074 0.530 0.907
C1 C2 #2 C3 3 37 37 1 119.575 114.475 5.100 0.439 0.798
C1 C2 #2 C7 3 37 37 1 119.919 114.475 5.444 0.499 0.798
C3 C2 #2 C7 37 37 37 0 120.503 119.977 0.526 0.004 0.669
C2 C3 #3 C4 37 37 37 0 119.943 119.977 -0.034 0.000 0.669
C2 C3 #3 H3 37 37 5 0 120.250 120.571 -0.321 0.001 0.563
C4 C3 #3 H3 37 37 5 0 119.807 120.571 -0.764 0.007 0.563
C3 C4 #4 C5 37 37 37 0 119.767 119.977 -0.210 0.001 0.669
C3 C4 #4 H4 37 37 5 0 119.671 120.571 -0.900 0.010 0.563
C5 C4 #4 H4 37 37 5 0 120.562 120.571 -0.009 0.000 0.563
C4 C5 #5 C6 37 37 37 0 120.644 119.977 0.667 0.006 0.669
C4 C5 #5 CL1 37 37 12 0 119.773 118.495 1.278 0.034 0.950
C6 C5 #5 CL1 37 37 12 0 119.583 118.495 1.088 0.024 0.950
C5 C6 #6 C7 37 37 37 0 120.068 119.977 0.091 0.000 0.669
C5 C6 #6 H6 37 37 5 0 119.560 120.571 -1.011 0.013 0.563
C7 C6 #6 H6 37 37 5 0 120.372 120.571 -0.199 0.000 0.563
C2 C7 #7 C6 37 37 37 0 119.074 119.977 -0.903 0.012 0.669
C2 C7 #7 C8 37 37 1 0 119.994 120.419 -0.425 0.003 0.803
C6 C7 #7 C8 37 37 1 0 120.916 120.419 0.497 0.004 0.803
C7 C8 #8 C9 37 1 1 0 110.257 108.617 1.640 0.044 0.756
C7 C8 #8 N2 37 1 40 0 109.096 109.188 -0.092 0.000 1.129
C7 C8 #8 H8 37 1 5 0 107.278 109.491 -2.213 0.068 0.627
C9 C8 #8 N2 1 1 40 0 110.295 108.678 1.617 0.064 1.130
C9 C8 #8 H8 1 1 5 0 109.025 110.549 -1.524 0.033 0.636
N2 C8 #8 H8 40 1 5 0 110.843 109.870 0.973 0.015 0.719
C8 C9 #9 C10 1 1 3 0 111.167 107.517 3.650 0.221 0.777
C8 C9 #9 H91 1 1 5 0 111.549 110.549 1.000 0.014 0.636
C8 C9 #9 H92 1 1 5 0 111.590 110.549 1.041 0.015 0.636
C10 C9 #9 H91 3 1 5 0 107.618 108.385 -0.767 0.008 0.650
C10 C9 #9 H92 3 1 5 0 108.047 108.385 -0.338 0.002 0.650
H91 C9 #9 H92 5 1 5 0 106.648 108.836 -2.188 0.055 0.516
C9 C10 #10 O2 1 3 7 0 126.279 124.410 1.869 0.071 0.938
C9 C10 #10 O3 1 3 6 0 113.415 109.716 3.699 0.305 1.043
O2 C10 #10 O3 7 3 6 0 120.175 124.425 -4.250 0.471 1.155
C12 C11 #11 C16 37 37 37 0 117.363 119.977 -2.614 0.102 0.669
C12 C11 #11 N2 37 37 40 0 120.073 121.633 -1.560 0.056 1.045
C16 C11 #11 N2 37 37 40 0 122.506 121.633 0.873 0.017 1.045
C11 C12 #12 C13 37 37 37 0 122.861 119.977 2.884 0.120 0.669
C11 C12 #12 H12 37 37 5 0 120.099 120.571 -0.472 0.003 0.563
C13 C12 #12 H12 37 37 5 0 117.015 120.571 -3.556 0.160 0.563
C12 C13 #13 C14 37 37 63 0 117.590 111.243 6.347 0.403 0.478
C12 C13 #13 H13 37 37 5 0 120.993 120.571 0.422 0.002 0.563
C14 C13 #13 H13 63 37 5 0 121.412 121.238 0.174 0.000 0.702
C13 C14 #14 C15 37 63 64 0 122.241 122.881 -0.640 0.006 0.679
C13 C14 #14 S1 37 63 44 0 131.184 133.930 -2.746 0.129 0.764
C15 C14 #14 S1 64 63 44 0 106.574 108.480 -1.906 0.069 0.853
C14 C15 #15 C16 63 64 37 0 118.564 117.966 0.598 0.007 0.906
C14 C15 #15 N3 63 64 66 0 114.897 111.621 3.276 0.239 1.038
C16 C15 #15 N3 37 64 66 0 126.539 130.337 -3.798 0.274 0.845
C11 C16 #16 C15 37 37 64 0 121.354 112.567 8.787 0.672 0.423
C11 C16 #16 H16 37 37 5 0 121.726 120.571 1.155 0.016 0.563
C15 C16 #16 H16 64 37 5 0 116.908 121.446 -4.538 0.244 0.523
C1 N1 #18 N2 3 10 40 0 121.482 113.680 7.802 1.534 1.216
C1 N1 #18 H10 3 10 28 0 119.506 120.277 -0.771 0.008 0.575
N2 N1 #18 H10 40 10 28 0 117.458 113.000 4.458 0.318 0.754
C8 N2 #19 C11 1 40 37 0 118.126 107.349 10.777 1.966 0.835
C8 N2 #19 N1 1 40 10 0 114.896 111.320 3.576 0.337 1.232
C11 N2 #19 N1 37 40 10 0 115.393 108.686 6.707 1.237 1.316
C15 N3 #20 N4 64 66 65 0 111.978 107.658 4.320 0.678 1.709
N3 N4 #21 S1 66 65 44 0 112.952 110.552 2.400 0.170 1.366
C10 O3 #24 H30 3 6 24 0 103.344 111.948 -8.604 1.003 0.583
C14 S1 #25 N4 63 44 65 0 93.598 94.137 -0.539 0.014 2.261
TOTAL ANGLE STRAIN ENERGY = 13.1701
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 N1 37 3 10 2 116.504 4.009 0.029 0.087 0.300
N1 C1 #1 C2 10 3 37 2 116.504 4.009 0.010 0.031 0.300
C2 C1 #1 O1 37 3 7 2 121.415 1.447 0.029 0.001 0.007
O1 C1 #1 C2 7 3 37 2 121.415 1.447 0.003 0.008 0.707
N1 C1 #1 O1 10 3 7 0 122.078 -5.074 0.010 -0.047 0.353
O1 C1 #1 N1 7 3 10 0 122.078 -5.074 0.003 -0.031 0.771
C1 C2 #2 C3 3 37 37 1 119.575 5.100 0.029 0.066 0.179
C3 C2 #2 C1 37 37 3 1 119.575 5.100 0.026 0.073 0.217
C1 C2 #2 C7 3 37 37 1 119.919 5.444 0.029 0.070 0.179
C7 C2 #2 C1 37 37 3 1 119.919 5.444 0.031 0.093 0.217
C3 C2 #2 C7 37 37 37 0 120.503 0.526 0.026 -0.014 -0.411
C7 C2 #2 C3 37 37 37 0 120.503 0.526 0.031 -0.017 -0.411
C2 C3 #3 C4 37 37 37 0 119.943 -0.034 0.026 0.001 -0.411
C4 C3 #3 C2 37 37 37 0 119.943 -0.034 0.022 0.001 -0.411
C2 C3 #3 H3 37 37 5 0 120.250 -0.321 0.026 -0.005 0.250
H3 C3 #3 C2 5 37 37 0 120.250 -0.321 0.005 -0.001 0.279
C4 C3 #3 H3 37 37 5 0 119.807 -0.764 0.022 -0.011 0.250
H3 C3 #3 C4 5 37 37 0 119.807 -0.764 0.005 -0.002 0.279
C3 C4 #4 C5 37 37 37 0 119.767 -0.210 0.022 0.005 -0.411
C5 C4 #4 C3 37 37 37 0 119.767 -0.210 0.020 0.004 -0.411
C3 C4 #4 H4 37 37 5 0 119.671 -0.900 0.022 -0.012 0.250
H4 C4 #4 C3 5 37 37 0 119.671 -0.900 0.003 -0.002 0.279
C5 C4 #4 H4 37 37 5 0 120.562 -0.009 0.020 0.000 0.250
H4 C4 #4 C5 5 37 37 0 120.562 -0.009 0.003 0.000 0.279
C4 C5 #5 C6 37 37 37 0 120.644 0.667 0.020 -0.014 -0.411
C6 C5 #5 C4 37 37 37 0 120.644 0.667 0.022 -0.015 -0.411
C4 C5 #5 CL1 37 37 12 0 119.773 1.278 0.020 0.019 0.300
CL1 C5 #5 C4 12 37 37 0 119.773 1.278 -0.001 -0.001 0.500
C6 C5 #5 CL1 37 37 12 0 119.583 1.088 0.022 0.018 0.300
CL1 C5 #5 C6 12 37 37 0 119.583 1.088 -0.001 -0.001 0.500
C5 C6 #6 C7 37 37 37 0 120.068 0.091 0.022 -0.002 -0.411
C7 C6 #6 C5 37 37 37 0 120.068 0.091 0.031 -0.003 -0.411
C5 C6 #6 H6 37 37 5 0 119.560 -1.011 0.022 -0.014 0.250
H6 C6 #6 C5 5 37 37 0 119.560 -1.011 0.004 -0.003 0.279
C7 C6 #6 H6 37 37 5 0 120.372 -0.199 0.031 -0.004 0.250
H6 C6 #6 C7 5 37 37 0 120.372 -0.199 0.004 -0.001 0.279
C2 C7 #7 C6 37 37 37 0 119.074 -0.903 0.031 0.029 -0.411
C6 C7 #7 C2 37 37 37 0 119.074 -0.903 0.031 0.029 -0.411
C2 C7 #7 C8 37 37 1 0 119.994 -0.425 0.031 -0.010 0.311
C8 C7 #7 C2 1 37 37 0 119.994 -0.425 0.034 -0.017 0.485
C6 C7 #7 C8 37 37 1 0 120.916 0.497 0.031 0.012 0.311
C8 C7 #7 C6 1 37 37 0 120.916 0.497 0.034 0.020 0.485
C7 C8 #8 C9 37 1 1 0 110.257 1.640 0.034 0.036 0.260
C9 C8 #8 C7 1 1 37 0 110.257 1.640 0.023 0.014 0.152
C7 C8 #8 N2 37 1 40 0 109.096 -0.092 0.034 -0.002 0.300
N2 C8 #8 C7 40 1 37 0 109.096 -0.092 0.039 -0.003 0.300
C7 C8 #8 H8 37 1 5 0 107.278 -2.213 0.034 -0.054 0.287
H8 C8 #8 C7 5 1 37 0 107.278 -2.213 0.003 -0.001 0.074
C9 C8 #8 N2 1 1 40 0 110.295 1.617 0.023 0.028 0.300
N2 C8 #8 C9 40 1 1 0 110.295 1.617 0.039 0.048 0.300
C9 C8 #8 H8 1 1 5 0 109.025 -1.524 0.023 -0.020 0.227
H8 C8 #8 C9 5 1 1 0 109.025 -1.524 0.003 -0.001 0.070
N2 C8 #8 H8 40 1 5 0 110.843 0.973 0.039 0.032 0.335
H8 C8 #8 N2 5 1 40 0 110.843 0.973 0.003 0.000 0.023
C8 C9 #9 C10 1 1 3 0 111.167 3.650 0.023 0.044 0.211
C10 C9 #9 C8 3 1 1 0 111.167 3.650 0.004 0.004 0.092
C8 C9 #9 H91 1 1 5 0 111.549 1.000 0.023 0.013 0.227
H91 C9 #9 C8 5 1 1 0 111.549 1.000 0.004 0.001 0.070
C8 C9 #9 H92 1 1 5 0 111.590 1.041 0.023 0.013 0.227
H92 C9 #9 C8 5 1 1 0 111.590 1.041 0.004 0.001 0.070
C10 C9 #9 H91 3 1 5 0 107.618 -0.767 0.004 -0.001 0.157
H91 C9 #9 C10 5 1 3 0 107.618 -0.767 0.004 -0.001 0.115
C10 C9 #9 H92 3 1 5 0 108.047 -0.338 0.004 -0.001 0.157
H92 C9 #9 C10 5 1 3 0 108.047 -0.338 0.004 0.000 0.115
H91 C9 #9 H92 5 1 5 0 106.648 -2.188 0.004 -0.002 0.115
H92 C9 #9 H91 5 1 5 0 106.648 -2.188 0.004 -0.002 0.115
C9 C10 #10 O2 1 3 7 0 126.279 1.869 0.004 0.003 0.154
O2 C10 #10 C9 7 3 1 0 126.279 1.869 -0.003 -0.011 0.856
C9 C10 #10 O3 1 3 6 0 113.415 3.699 0.004 0.014 0.338
O3 C10 #10 C9 6 3 1 0 113.415 3.699 -0.008 -0.052 0.732
O2 C10 #10 O3 7 3 6 0 120.175 -4.250 -0.003 0.017 0.578
O3 C10 #10 O2 6 3 7 0 120.175 -4.250 -0.008 0.041 0.494
C12 C11 #11 C16 37 37 37 0 117.363 -2.614 0.032 0.086 -0.411
C16 C11 #11 C12 37 37 37 0 117.363 -2.614 0.036 0.096 -0.411
C12 C11 #11 N2 37 37 40 0 120.073 -1.560 0.032 -0.054 0.429
N2 C11 #11 C12 40 37 37 0 120.073 -1.560 0.019 -0.068 0.901
C16 C11 #11 N2 37 37 40 0 122.506 0.873 0.036 0.033 0.429
N2 C11 #11 C16 40 37 37 0 122.506 0.873 0.019 0.038 0.901
C11 C12 #12 C13 37 37 37 0 122.861 2.884 0.032 -0.095 -0.411
C13 C12 #12 C11 37 37 37 0 122.861 2.884 0.029 -0.086 -0.411
C11 C12 #12 H12 37 37 5 0 120.099 -0.472 0.032 -0.009 0.250
H12 C12 #12 C11 5 37 37 0 120.099 -0.472 0.005 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 117.015 -3.556 0.029 -0.065 0.250
H12 C12 #12 C13 5 37 37 0 117.015 -3.556 0.005 -0.012 0.279
C12 C13 #13 C14 37 37 63 0 117.590 6.347 0.029 -0.080 -0.173
C14 C13 #13 C12 63 37 37 0 117.590 6.347 0.025 -0.085 -0.215
C12 C13 #13 H13 37 37 5 0 120.993 0.422 0.029 0.008 0.250
H13 C13 #13 C12 5 37 37 0 120.993 0.422 0.001 0.000 0.279
C14 C13 #13 H13 63 37 5 0 121.412 0.174 0.025 0.005 0.434
H13 C13 #13 C14 5 37 63 0 121.412 0.174 0.001 0.000 0.216
C13 C14 #14 C15 37 63 64 0 122.241 -0.640 0.025 0.002 -0.045
C15 C14 #14 C13 64 63 37 0 122.241 -0.640 0.018 -0.014 0.497
C13 C14 #14 S1 37 63 44 0 131.184 -2.746 0.025 -0.051 0.300
S1 C14 #14 C13 44 63 37 0 131.184 -2.746 0.005 -0.017 0.500
C15 C14 #14 S1 64 63 44 0 106.574 -1.906 0.018 -0.036 0.426
S1 C14 #14 C15 44 63 64 0 106.574 -1.906 0.005 -0.014 0.581
C14 C15 #15 C16 63 64 37 0 118.564 0.598 0.018 0.008 0.299
C16 C15 #15 C14 37 64 63 0 118.564 0.598 0.034 0.003 0.059
C14 C15 #15 N3 63 64 66 0 114.897 3.276 0.018 0.025 0.171
N3 C15 #15 C14 66 64 63 0 114.897 3.276 0.022 0.014 0.078
C16 C15 #15 N3 37 64 66 0 126.539 -3.798 0.034 -0.097 0.300
N3 C15 #15 C16 66 64 37 0 126.539 -3.798 0.022 -0.063 0.300
C11 C16 #16 C15 37 37 64 0 121.354 8.787 0.036 -0.180 -0.229
C15 C16 #16 C11 64 37 37 0 121.354 8.787 0.034 -0.171 -0.229
C11 C16 #16 H16 37 37 5 0 121.726 1.155 0.036 0.026 0.250
H16 C16 #16 C11 5 37 37 0 121.726 1.155 0.001 0.001 0.279
C15 C16 #16 H16 64 37 5 0 116.908 -4.538 0.034 -0.141 0.364
H16 C16 #16 C15 5 37 64 0 116.908 -4.538 0.001 -0.002 0.167
C1 N1 #18 N2 3 10 40 0 121.482 7.802 0.010 0.061 0.300
N2 N1 #18 C1 40 10 3 0 121.482 7.802 0.025 0.147 0.300
C1 N1 #18 H10 3 10 28 0 119.506 -0.771 0.010 -0.003 0.137
H10 N1 #18 C1 28 10 3 0 119.506 -0.771 0.001 0.000 0.066
N2 N1 #18 H10 40 10 28 0 117.458 4.458 0.025 0.084 0.300
H10 N1 #18 N2 28 10 40 0 117.458 4.458 0.001 0.001 0.100
C8 N2 #19 C11 1 40 37 0 118.126 10.777 0.039 0.162 0.153
C11 N2 #19 C8 37 40 1 0 118.126 10.777 0.019 0.307 0.590
C8 N2 #19 N1 1 40 10 0 114.896 3.576 0.039 0.105 0.300
N1 N2 #19 C8 10 40 1 0 114.896 3.576 0.025 0.068 0.300
C11 N2 #19 N1 37 40 10 0 115.393 6.707 0.019 0.097 0.300
N1 N2 #19 C11 10 40 37 0 115.393 6.707 0.025 0.127 0.300
C15 N3 #20 N4 64 66 65 0 111.978 4.320 0.022 -0.035 -0.149
N4 N3 #20 C15 65 66 64 0 111.978 4.320 -0.001 -0.005 0.383
N3 N4 #21 S1 66 65 44 0 112.952 2.400 -0.001 -0.002 0.300
S1 N4 #21 N3 44 65 66 0 112.952 2.400 -0.014 -0.041 0.500
C10 O3 #24 H30 3 6 24 0 103.344 -8.604 -0.008 0.036 0.215
H30 O3 #24 C10 24 6 3 0 103.344 -8.604 0.002 -0.002 0.064
C14 S1 #25 N4 63 44 65 0 93.598 -0.539 0.005 -0.006 0.857
N4 S1 #25 C14 65 44 63 0 93.598 -0.539 -0.014 0.018 0.978
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6156
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 O1 #22 37 3 10 7 0.480 0.001 0.116
C2 C1 O1 N1 #18 37 3 7 10 -0.504 0.001 0.116
N1 C1 O1 C2 #2 10 3 7 37 0.507 0.001 0.116
C1 C2 C3 C7 #7 3 37 37 37 0.461 0.000 0.027
C1 C2 C7 C3 #3 3 37 37 37 -0.462 0.000 0.027
C3 C2 C7 C1 #1 37 37 37 3 0.465 0.000 0.027
C2 C3 C4 H3 #26 37 37 37 5 0.132 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 -0.132 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 0.131 0.000 0.015
C3 C4 C5 H4 #27 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 CL1 #17 37 37 37 12 -0.225 0.000 0.035
C4 C5 CL1 C6 #6 37 37 12 37 0.223 0.000 0.035
C6 C5 CL1 C4 #4 37 37 12 37 -0.222 0.000 0.035
C5 C6 C7 H6 #28 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 C8 #8 37 37 37 1 1.235 0.001 0.040
C2 C7 C8 C6 #6 37 37 1 37 -1.246 0.001 0.040
C6 C7 C8 C2 #2 37 37 1 37 1.258 0.001 0.040
C9 C10 O2 O3 #24 1 3 7 6 -3.850 0.046 0.141
C9 C10 O3 O2 #23 1 3 6 7 3.382 0.035 0.141
O2 C10 O3 C9 #9 7 3 6 1 -3.590 0.040 0.141
C12 C11 C16 N2 #19 37 37 37 40 2.319 0.005 0.046
C12 C11 N2 C16 #16 37 37 40 37 -2.379 0.006 0.046
C16 C11 N2 C12 #12 37 37 40 37 2.442 0.006 0.046
C11 C12 C13 H12 #32 37 37 37 5 -1.611 0.001 0.015
C11 C12 H12 C13 #13 37 37 5 37 1.564 0.001 0.015
C13 C12 H12 C11 #11 37 37 5 37 -1.519 0.001 0.015
C12 C13 C14 H13 #33 37 37 63 5 -0.649 0.000 0.008
C12 C13 H13 C14 #14 37 37 5 63 0.671 0.000 0.008
C14 C13 H13 C12 #12 63 37 5 37 -0.674 0.000 0.008
C13 C14 C15 S1 #25 37 63 64 44 -0.303 0.000 0.050
C13 C14 S1 C15 #15 37 63 44 64 0.340 0.000 0.050
C15 C14 S1 C13 #13 64 63 44 37 -0.267 0.000 0.050
C14 C15 C16 N3 #20 63 64 37 66 0.000 0.000 0.040
C14 C15 N3 C16 #16 63 64 66 37 0.000 0.000 0.040
C16 C15 N3 C14 #14 37 64 66 63 0.000 0.000 0.040
C11 C16 C15 H16 #34 37 37 64 5 -1.088 0.000 0.012
C11 C16 H16 C15 #15 37 37 5 64 1.092 0.000 0.012
C15 C16 H16 C11 #11 64 37 5 37 -1.042 0.000 0.012
C1 N1 N2 H10 #35 3 10 40 28 -12.654 -0.070 -0.020
C1 N1 H10 N2 #19 3 10 28 40 12.395 -0.067 -0.020
N2 N1 H10 C1 #1 40 10 28 3 -12.153 -0.065 -0.020
C8 N2 C11 N1 #18 1 40 37 10 -34.258 -0.129 -0.005
C8 N2 N1 C11 #11 1 40 10 37 33.183 -0.121 -0.005
C11 N2 N1 C8 #8 37 40 10 1 -33.336 -0.122 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4250
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 37 37 37 0 -179.854 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 3 37 37 5 0 0.298 0.000 0.000 7.000 0.000
C1 C2 #2 C7 #7 C6 3 37 37 37 0 179.679 0.000 0.000 7.000 0.000
C1 C2 #2 C7 #7 C8 3 37 37 1 0 1.104 0.003 0.000 7.000 0.000
C1 N1 #18 N2 #19 C8 3 10 40 1 0 -42.711 0.000 0.000 0.000 0.000
C1 N1 #18 N2 #19 C11 3 10 40 37 0 99.999 0.000 0.000 0.000 0.000
C2 C1 #1 N1 #18 N2 37 3 10 40 2 11.699 0.247 0.000 6.000 0.000
C2 C1 #1 N1 #18 H10 37 3 10 28 2 177.121 0.015 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.222 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.808 0.000 0.000 7.000 0.000
C2 C7 #7 C6 #6 C5 37 37 37 37 0 0.122 0.000 0.000 7.000 0.000
C2 C7 #7 C6 #6 H6 37 37 37 5 0 -179.884 0.000 0.000 7.000 0.000
C2 C7 #7 C8 #8 C9 37 37 1 1 0 92.286 0.448 0.000 0.449 0.000
C2 C7 #7 C8 #8 N2 37 37 1 40 0 -28.981 0.105 0.000 0.000 0.200
C2 C7 #7 C8 #8 H8 37 37 1 5 0 -149.114 0.094 0.000 -0.420 0.391
C3 C2 #2 C1 #1 N1 37 37 3 10 1 -171.136 0.059 0.000 2.500 0.000
C3 C2 #2 C1 #1 O1 37 37 3 7 1 9.427 0.061 0.000 2.256 0.000
C3 C2 #2 C7 #7 C6 37 37 37 37 0 0.215 0.000 0.000 7.000 0.000
C3 C2 #2 C7 #7 C8 37 37 37 1 0 -178.359 0.006 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.116 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 CL1 37 37 37 12 0 179.857 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C7 37 37 37 37 0 -0.389 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.289 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.717 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.930 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 1 0 178.683 0.004 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.854 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 1 1 0 -86.262 0.447 0.000 0.449 0.000
C6 C7 #7 C8 #8 N2 37 37 1 40 0 152.472 0.087 0.000 0.000 0.200
C6 C7 #7 C8 #8 H8 37 37 1 5 0 32.338 0.051 0.000 -0.420 0.391
C7 C2 #2 C1 #1 N1 37 37 3 10 1 9.396 0.067 0.000 2.500 0.000
C7 C2 #2 C1 #1 O1 37 37 3 7 1 -170.041 0.067 0.000 2.256 0.000
C7 C2 #2 C3 #3 H3 37 37 37 5 0 179.764 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 CL1 37 37 37 12 0 179.969 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 1 1 3 0 173.441 0.009 0.000 0.000 0.300
C7 C8 #8 C9 #9 H91 37 1 1 5 0 53.317 0.012 0.000 0.000 0.389
C7 C8 #8 C9 #9 H92 37 1 1 5 0 -65.862 0.009 0.000 0.000 0.389
C7 C8 #8 N2 #19 C11 37 1 40 37 0 -93.095 0.145 0.000 0.000 0.250
C7 C8 #8 N2 #19 N1 37 1 40 10 0 48.546 0.022 0.000 0.000 0.250
C8 C7 #7 C6 #6 H6 1 37 37 5 0 -1.323 0.004 0.000 7.000 0.000
C8 C9 #9 C10 #10 O2 1 1 3 7 0 126.999 0.567 0.825 0.139 0.325
C8 C9 #9 C10 #10 O3 1 1 3 6 0 -57.197 -0.324 -0.117 -0.333 0.202
C8 N2 #19 C11 #11 C12 1 40 37 37 0 -50.378 2.596 0.000 4.336 0.370
C8 N2 #19 C11 #11 C16 1 40 37 37 0 132.444 2.693 0.000 4.336 0.370
C8 N2 #19 N1 #18 H10 1 40 10 28 0 151.581 0.000 0.000 0.000 0.000
C9 C8 #8 N2 #19 C11 1 1 40 37 0 145.662 0.153 0.000 0.000 0.250
C9 C8 #8 N2 #19 N1 1 1 40 10 0 -72.697 0.027 0.000 0.000 0.250
C9 C10 #10 O3 #24 H30 1 3 6 24 0 -176.236 0.015 -1.166 5.078 -0.545
C10 C9 #9 C8 #8 N2 3 1 1 40 0 -66.010 0.007 0.000 0.000 0.300
C10 C9 #9 C8 #8 H8 3 1 1 5 0 55.915 -0.160 -0.256 0.058 0.000
C11 C12 #12 C13 #13 C14 37 37 37 63 0 0.711 0.001 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.954 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 64 63 0 -0.908 0.002 0.000 7.000 0.000
C11 C16 #16 C15 #15 N3 37 37 64 66 0 179.108 0.002 0.000 7.000 0.000
C11 N2 #19 C8 #8 H8 37 40 1 5 0 24.818 0.209 0.000 0.000 0.329
C11 N2 #19 N1 #18 H10 37 40 10 28 0 -65.708 0.000 0.000 0.000 0.000
C12 C11 #11 C16 #16 C15 37 37 37 64 0 1.891 0.008 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.388 0.001 0.000 7.000 0.000
C12 C11 #11 N2 #19 N1 37 37 40 10 0 168.166 0.168 0.000 4.000 0.000
C12 C13 #13 C14 #14 C15 37 37 63 64 0 0.366 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 S1 37 37 63 44 0 179.964 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 -1.810 0.007 0.000 7.000 0.000
C13 C12 #12 C11 #11 N2 37 37 37 40 0 -179.130 0.002 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 63 64 37 0 -0.264 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 N3 37 63 64 66 0 179.722 0.000 0.000 7.000 0.000
C13 C14 #14 S1 #25 N4 37 63 44 65 0 -179.720 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 63 37 37 5 0 -177.481 0.014 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 63 64 37 5 0 -179.688 0.000 0.000 7.000 0.000
C14 C15 #15 N3 #20 N4 63 64 66 65 0 0.035 0.000 0.000 7.000 0.000
C14 S1 #25 N4 #21 N3 63 44 65 66 0 0.101 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 64 63 37 5 0 -178.873 0.003 0.000 7.000 0.000
C15 C14 #14 S1 #25 N4 64 63 44 65 0 -0.076 0.000 0.000 7.000 0.000
C15 C16 #16 C11 #11 N2 64 37 37 40 0 179.141 0.002 0.000 7.000 0.000
C15 N3 #20 N4 #21 S1 64 66 65 44 0 -0.095 0.000 0.000 7.000 0.000
C16 C11 #11 C12 #12 H12 37 37 37 5 0 176.328 0.029 0.000 7.000 0.000
C16 C11 #11 N2 #19 N1 37 37 40 10 0 -9.012 0.098 0.000 4.000 0.000
C16 C15 #15 C14 #14 S1 37 64 63 44 0 -179.948 0.000 0.000 7.000 0.000
C16 C15 #15 N3 #20 N4 37 64 66 65 0 -179.981 0.000 0.000 7.000 0.000
CL1 C5 #5 C4 #4 H4 12 37 37 5 0 -0.113 0.000 0.000 7.000 0.000
CL1 C5 #5 C6 #6 H6 12 37 37 5 0 -0.024 0.000 0.000 7.000 0.000
N1 N2 #19 C8 #8 H8 10 40 1 5 0 166.459 0.030 0.000 0.000 0.250
N2 C8 #8 C9 #9 H91 40 1 1 5 0 173.866 0.008 0.000 0.000 0.300
N2 C8 #8 C9 #9 H92 40 1 1 5 0 54.688 0.006 0.000 0.000 0.300
N2 C11 #11 C12 #12 H12 40 37 37 5 0 -0.992 0.002 0.000 7.000 0.000
N2 C11 #11 C16 #16 H16 40 37 37 5 0 -2.138 0.010 0.000 7.000 0.000
N2 N1 #18 C1 #1 O1 40 10 3 7 0 -168.868 0.224 0.000 6.000 0.000
N3 C15 #15 C14 #14 S1 66 64 63 44 0 0.037 0.000 0.000 7.000 0.000
N3 C15 #15 C16 #16 H16 66 64 37 5 0 0.328 0.000 0.000 7.000 0.000
O1 C1 #1 N1 #18 H10 7 3 10 28 0 -3.446 1.001 1.435 4.975 -0.454
O2 C10 #10 C9 #9 H91 7 3 1 5 0 -110.573 -0.730 0.659 -1.407 0.308
O2 C10 #10 C9 #9 H92 7 3 1 5 0 4.236 0.955 0.659 -1.407 0.308
O2 C10 #10 O3 #24 H30 7 3 6 24 0 -0.149 1.604 1.662 6.152 -0.058
O3 C10 #10 C9 #9 H91 6 3 1 5 0 65.230 -0.508 0.000 -0.624 0.330
O3 C10 #10 C9 #9 H92 6 3 1 5 0 -179.960 0.000 0.000 -0.624 0.330
S1 C14 #14 C13 #13 H13 44 63 37 5 0 0.724 0.001 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.041 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H91 5 1 1 5 0 -64.209 -0.916 0.284 -1.386 0.314
H8 C8 #8 C9 #9 H92 5 1 1 5 0 176.613 -0.002 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H13 5 37 37 5 0 1.762 0.007 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.7720
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.537 44.930 95.601 -50.672 -21.499 6.106
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.778 -0.042 0.184 -0.227 -5.308 4.095 0.067
C5 #5 C1 #1 4.273 -0.063 0.039 -0.101 7.394 4.095 0.067
C5 #5 C2 #2 2.787 4.068 5.953 -1.885 1.339 4.193 0.068
C6 #6 C1 #1 3.785 -0.044 0.180 -0.224 -5.297 4.095 0.067
C6 #6 C3 #3 2.799 3.908 5.744 -1.836 1.967 4.193 0.068
C7 #7 C4 #4 2.810 3.751 5.539 -1.788 1.874 4.193 0.068
C8 #8 C1 #1 2.906 1.395 2.400 -1.005 23.484 3.961 0.068
C8 #8 C3 #3 3.825 -0.053 0.148 -0.201 -4.942 4.075 0.067
C8 #8 C4 #4 4.330 -0.059 0.030 -0.089 -5.830 4.075 0.067
C8 #8 C5 #5 3.825 -0.053 0.148 -0.201 5.831 4.075 0.067
C9 #9 C1 #1 3.566 -0.017 0.252 -0.269 3.047 3.961 0.068
C9 #9 C2 #2 3.355 0.229 0.700 -0.470 0.385 4.075 0.067
C9 #9 C3 #3 4.567 -0.048 0.015 -0.063 -0.658 4.075 0.067
C9 #9 C5 #5 4.531 -0.050 0.017 -0.066 0.783 4.075 0.067
C9 #9 C6 #6 3.312 0.297 0.809 -0.512 -0.678 4.075 0.067
C10 #10 C2 #2 4.707 -0.043 0.011 -0.054 3.966 4.095 0.067
C10 #10 C6 #6 4.598 -0.048 0.015 -0.063 -7.062 4.095 0.067
C10 #10 C7 #7 3.831 -0.052 0.155 -0.207 -6.068 4.095 0.067
C11 #11 C1 #1 3.321 0.312 0.834 -0.522 4.018 4.095 0.067
C11 #11 C2 #2 3.636 0.050 0.394 -0.343 0.777 4.193 0.068
C11 #11 C6 #6 4.362 -0.064 0.041 -0.105 -1.129 4.193 0.068
C11 #11 C7 #7 3.293 0.547 1.198 -0.650 -1.069 4.193 0.068
C11 #11 C9 #9 3.714 -0.031 0.213 -0.244 0.404 4.075 0.067
C11 #11 C10 #10 3.982 -0.065 0.096 -0.161 5.428 4.095 0.067
C12 #12 C1 #1 4.636 -0.046 0.013 -0.059 -5.781 4.095 0.067
C12 #12 C2 #2 4.721 -0.048 0.014 -0.062 -0.900 4.193 0.068
C12 #12 C6 #6 4.815 -0.044 0.011 -0.055 1.536 4.193 0.068
C12 #12 C7 #7 4.032 -0.064 0.111 -0.175 1.751 4.193 0.068
C12 #12 C8 #8 3.021 1.204 2.127 -0.923 -6.236 4.075 0.067
C12 #12 C9 #9 4.143 -0.066 0.054 -0.119 -0.725 4.075 0.067
C12 #12 C10 #10 4.060 -0.067 0.075 -0.142 -7.987 4.095 0.067
C13 #13 C8 #8 4.369 -0.057 0.027 -0.084 -5.778 4.075 0.067
C14 #14 C11 #11 2.813 3.712 5.488 -1.776 0.348 4.193 0.068
C15 #15 C12 #12 2.791 4.006 5.872 -1.866 -2.987 4.193 0.068
C16 #16 C1 #1 3.476 0.109 0.497 -0.389 -7.682 4.095 0.067
C16 #16 C2 #2 4.013 -0.062 0.118 -0.181 -1.057 4.193 0.068
C16 #16 C7 #7 4.090 -0.066 0.093 -0.160 1.727 4.193 0.068
C16 #16 C8 #8 3.673 -0.019 0.243 -0.262 -5.143 4.075 0.067
C16 #16 C13 #13 2.816 3.675 5.440 -1.765 1.955 4.193 0.068
CL1 #17 C2 #2 4.507 -0.111 0.046 -0.157 -1.112 4.142 0.136
CL1 #17 C3 #3 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136
CL1 #17 C7 #7 4.006 -0.131 0.209 -0.339 1.560 4.142 0.136
N1 #18 C3 #3 3.711 -0.036 0.206 -0.242 4.072 4.055 0.068
N1 #18 C6 #6 4.212 -0.064 0.042 -0.106 4.792 4.055 0.068
N1 #18 C7 #7 2.809 2.681 4.132 -1.451 5.125 4.055 0.068
N1 #18 C9 #9 3.067 0.585 1.265 -0.680 -1.999 3.914 0.070
N1 #18 C10 #10 3.800 -0.066 0.110 -0.176 -23.307 3.938 0.070
N1 #18 C12 #12 3.681 -0.028 0.228 -0.255 4.105 4.055 0.068
N1 #18 C15 #15 4.196 -0.065 0.044 -0.109 -7.286 4.055 0.068
N1 #18 C16 #16 2.786 2.926 4.456 -1.530 5.401 4.055 0.068
N2 #19 C2 #2 2.792 2.861 4.369 -1.509 -3.695 4.055 0.068
N2 #19 C3 #3 4.169 -0.066 0.047 -0.113 5.774 4.055 0.068
N2 #19 C6 #6 3.723 -0.039 0.198 -0.237 4.843 4.055 0.068
N2 #19 C10 #10 2.999 0.883 1.697 -0.814 -26.327 3.938 0.070
N2 #19 C13 #13 3.750 -0.045 0.181 -0.226 4.808 4.055 0.068
N2 #19 C14 #14 4.230 -0.064 0.039 -0.103 -1.518 4.055 0.068
N2 #19 C15 #15 3.770 -0.049 0.170 -0.218 -7.245 4.055 0.068
N3 #20 C11 #11 3.773 -0.057 0.114 -0.171 -1.480 3.955 0.063
N3 #20 C12 #12 4.177 -0.057 0.031 -0.088 2.677 3.955 0.063
N3 #20 C13 #13 3.660 -0.042 0.167 -0.209 2.288 3.955 0.063
N4 #21 C13 #13 3.864 -0.061 0.125 -0.186 2.106 4.055 0.068
N4 #21 C16 #16 3.607 0.000 0.291 -0.291 2.255 4.055 0.068
O1 #22 C3 #3 2.827 1.523 2.524 -1.001 7.402 3.916 0.061
O1 #22 C4 #4 4.219 -0.051 0.023 -0.075 6.650 3.916 0.061
O1 #22 C7 #7 3.615 -0.039 0.166 -0.205 5.559 3.916 0.061
O1 #22 C8 #8 4.120 -0.052 0.019 -0.071 -23.267 3.747 0.067
O1 #22 C11 #11 4.324 -0.047 0.017 -0.064 -4.327 3.916 0.061
O1 #22 C16 #16 4.183 -0.053 0.026 -0.079 6.708 3.916 0.061
O1 #22 N2 #19 3.551 -0.064 0.125 -0.189 19.284 3.717 0.070
O2 #23 C8 #8 3.517 -0.053 0.148 -0.201 -20.401 3.747 0.067
O2 #23 N1 #18 4.201 -0.048 0.014 -0.063 18.257 3.717 0.070
O2 #23 N2 #19 3.667 -0.070 0.083 -0.153 24.907 3.717 0.070
O3 #24 C7 #7 4.252 -0.052 0.023 -0.075 7.199 3.936 0.063
O3 #24 C8 #8 2.887 0.800 1.567 -0.767 -28.256 3.771 0.068
O3 #24 C11 #11 4.132 -0.058 0.033 -0.091 -5.161 3.936 0.063
O3 #24 C12 #12 3.754 -0.057 0.114 -0.171 8.510 3.936 0.063
O3 #24 N2 #19 3.529 -0.060 0.149 -0.209 29.498 3.742 0.071
S1 #25 C11 #11 4.510 -0.122 0.069 -0.191 1.316 4.286 0.134
S1 #25 C12 #12 4.070 -0.118 0.257 -0.375 -1.639 4.286 0.134
S1 #25 C16 #16 3.863 -0.038 0.489 -0.526 -1.725 4.286 0.134
H3 #26 C1 #1 2.705 0.471 0.841 -0.371 7.374 3.633 0.027
H3 #26 C5 #5 3.399 -0.004 0.096 -0.100 1.917 3.793 0.025
H3 #26 C6 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H3 #26 C7 #7 3.422 -0.007 0.089 -0.096 -1.544 3.793 0.025
H3 #26 O1 #22 2.539 0.363 0.744 -0.380 -10.966 3.280 0.036
H4 #27 C2 #2 3.404 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #27 C6 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H4 #27 C7 #7 3.898 -0.024 0.017 -0.041 -1.811 3.793 0.025
H4 #27 CL1 #17 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053
H4 #27 H3 #26 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H6 #28 C2 #2 3.413 -0.006 0.091 -0.098 0.930 3.793 0.025
H6 #28 C3 #3 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H6 #28 C4 #4 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #28 C8 #8 2.760 0.323 0.637 -0.314 6.815 3.599 0.028
H6 #28 C9 #9 3.382 -0.023 0.061 -0.084 0.885 3.599 0.028
H6 #28 CL1 #17 2.836 0.640 1.242 -0.602 -2.291 3.713 0.053
H8 #29 C1 #1 3.883 -0.024 0.012 -0.035 0.000 3.633 0.027
H8 #29 C2 #2 3.355 0.003 0.113 -0.109 0.000 3.793 0.025
H8 #29 C5 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H8 #29 C6 #6 2.647 0.899 1.401 -0.502 0.000 3.793 0.025
H8 #29 C10 #10 2.701 0.479 0.852 -0.374 0.000 3.633 0.027
H8 #29 C11 #11 2.599 1.089 1.652 -0.563 0.000 3.793 0.025
H8 #29 C12 #12 2.601 1.079 1.639 -0.560 0.000 3.793 0.025
H8 #29 C13 #13 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025
H8 #29 C16 #16 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025
H8 #29 N1 #18 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H8 #29 O3 #24 2.538 0.433 0.839 -0.406 0.000 3.325 0.035
H8 #29 H6 #28 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H91 #30 C2 #2 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025
H91 #30 C6 #6 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H91 #30 C7 #7 2.718 0.670 1.094 -0.424 0.000 3.793 0.025
H91 #30 N2 #19 3.435 -0.028 0.047 -0.075 0.000 3.563 0.030
H91 #30 O2 #23 3.047 -0.026 0.091 -0.117 0.000 3.280 0.036
H91 #30 O3 #24 2.669 0.197 0.491 -0.294 0.000 3.325 0.035
H91 #30 H6 #28 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H91 #30 H8 #29 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H92 #31 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027
H92 #31 C2 #2 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H92 #31 C6 #6 3.799 -0.025 0.024 -0.049 0.000 3.793 0.025
H92 #31 C7 #7 2.817 0.434 0.770 -0.337 0.000 3.793 0.025
H92 #31 N1 #18 2.767 0.285 0.591 -0.306 0.000 3.563 0.030
H92 #31 N2 #19 2.709 0.386 0.737 -0.351 0.000 3.563 0.030
H92 #31 O2 #23 2.559 0.322 0.683 -0.361 0.000 3.280 0.036
H92 #31 O3 #24 3.289 -0.035 0.040 -0.076 0.000 3.325 0.035
H92 #31 H8 #29 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H12 #32 C7 #7 4.057 -0.021 0.010 -0.032 -1.741 3.793 0.025
H12 #32 C8 #8 2.830 0.222 0.489 -0.267 8.866 3.599 0.028
H12 #32 C9 #9 3.682 -0.027 0.021 -0.048 0.814 3.599 0.028
H12 #32 C10 #10 3.365 -0.019 0.072 -0.090 9.611 3.633 0.027
H12 #32 C14 #14 3.368 0.001 0.107 -0.106 0.437 3.793 0.025
H12 #32 C15 #15 3.879 -0.024 0.018 -0.042 2.880 3.793 0.025
H12 #32 C16 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #32 N2 #19 2.677 0.452 0.830 -0.378 -6.700 3.563 0.030
H12 #32 O3 #24 2.805 0.068 0.282 -0.213 -11.342 3.325 0.035
H12 #32 H8 #29 2.187 0.425 0.738 -0.313 0.000 2.970 0.022
H13 #33 C11 #11 3.447 -0.010 0.081 -0.092 1.068 3.793 0.025
H13 #33 C15 #15 3.429 -0.008 0.086 -0.095 2.439 3.793 0.025
H13 #33 C16 #16 3.902 -0.024 0.017 -0.041 -1.891 3.793 0.025
H13 #33 S1 #25 3.118 0.303 0.701 -0.399 2.131 3.929 0.044
H13 #33 H12 #32 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H16 #34 C1 #1 2.924 0.147 0.372 -0.225 9.109 3.633 0.027
H16 #34 C2 #2 3.708 -0.024 0.033 -0.057 1.143 3.793 0.025
H16 #34 C12 #12 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025
H16 #34 C13 #13 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025
H16 #34 C14 #14 3.379 -0.001 0.103 -0.104 0.436 3.793 0.025
H16 #34 N1 #18 2.491 1.066 1.665 -0.600 -8.037 3.563 0.030
H16 #34 N2 #19 2.755 0.303 0.617 -0.315 -6.513 3.563 0.030
H16 #34 N3 #20 2.736 0.151 0.410 -0.259 -3.046 3.368 0.034
H16 #34 O1 #22 3.371 -0.035 0.025 -0.061 -8.301 3.280 0.036
H10 #35 C2 #2 3.371 -0.031 0.035 -0.067 2.322 3.403 0.031
H10 #35 C8 #8 3.319 -0.033 0.028 -0.061 14.021 3.276 0.033
H10 #35 C11 #11 2.769 0.137 0.376 -0.239 3.269 3.403 0.031
H10 #35 C16 #16 2.910 0.041 0.214 -0.173 -6.227 3.403 0.031
H10 #35 O1 #22 2.536 -0.018 0.012 -0.030 -20.314 2.443 0.019
H10 #35 H16 #34 2.495 -0.002 0.085 -0.088 7.241 2.792 0.021
H30 #36 C9 #9 3.182 -0.032 0.048 -0.080 2.350 3.276 0.033
H30 #36 O2 #23 2.189 -0.003 0.075 -0.078 -31.699 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DANCUQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 10
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 3
PI PAIR ON O OR S 11
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 S1 #2 15 S2 #3 15 C1 #4 1
C2 #5 1 H11 #6 5 H12 #7 5 H21 #8 5
H22 #9 5 S1B #10 15 S2B #11 15 C1B #12 1
C2B #13 1 H11B #14 5 H12B #15 5 H21B #16 5
H22B #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI S1 #2 S S2 #3 S C1 #4 CR
C2 #5 CR H11 #6 HC H12 #7 HC H21 #8 HC
H22 #9 HC S1B #10 S S2B #11 S C1B #12 CR
C2B #13 CR H11B #14 HC H12B #15 HC H21B #16 HC
H22B #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 1.320 S1 #2 -0.560 S2 #3 -0.560 C1 #4 0.230
C2 #5 0.230 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000
H22 #9 0.000 S1B #10 -0.560 S2B #11 -0.560 C1B #12 0.230
C2B #13 0.230 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000
H22B #17 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000
C2 #5 0.000 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000
H22 #9 0.000 S1B #10 0.000 S2B #11 0.000 C1B #12 0.000
C2B #13 0.000 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000
H22B #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -32.45004
Bond Stretching 1.64101
Angle Bending 7.49190
Out-of-Plane Bending 0.00000
Stretch-Bend 0.09194
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.03100
Total Torsion -0.03100
Nonbonded
vdW Repulsion 8.73553
vdW Attraction -6.69586
Net vdW 2.03967
Electrostatic -43.68355
RMS gradient = 6.01E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 S1 #2 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S2 #3 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S1B #10 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S2B #11 19 15 0 2.111 2.146 -0.035 0.187 2.022
S1 #2 C1 #4 15 1 0 1.830 1.805 0.025 0.127 2.893
S2 #3 C2 #5 15 1 0 1.830 1.805 0.025 0.127 2.893
C1 #4 H11 #6 1 5 0 1.096 1.093 0.003 0.004 4.766
C1 #4 H12 #7 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #4 C1B #12 1 1 0 1.533 1.508 0.025 0.184 4.258
C2 #5 H21 #8 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #5 H22 #9 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #5 C2B #13 1 1 0 1.533 1.508 0.025 0.184 4.258
S1B #10 C1B #12 15 1 0 1.830 1.805 0.025 0.127 2.893
S2B #11 C2B #13 15 1 0 1.830 1.805 0.025 0.127 2.893
C1B #12 H11B #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C1B #12 H12B #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C2B #13 H21B #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #13 H22B #17 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.6410
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 SI1 #1 S2 15 19 15 0 113.608 108.681 4.927 0.419 0.816
S1 SI1 #1 S1B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816
S1 SI1 #1 S2B 15 19 15 0 113.823 108.681 5.142 0.456 0.816
S2 SI1 #1 S1B 15 19 15 0 113.819 108.681 5.138 0.455 0.816
S2 SI1 #1 S2B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816
S1B SI1 #1 S2B 15 19 15 0 113.608 108.681 4.927 0.419 0.816
SI1 S1 #2 C1 19 15 1 0 96.890 102.069 -5.179 0.614 1.007
SI1 S2 #3 C2 19 15 1 0 96.889 102.069 -5.180 0.614 1.007
S1 C1 #4 H11 15 1 5 0 108.820 109.609 -0.789 0.008 0.576
S1 C1 #4 H12 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
S1 C1 #4 C1B 15 1 1 0 111.400 107.397 4.003 0.254 0.743
H11 C1 #4 H12 5 1 5 0 107.352 108.836 -1.484 0.025 0.516
H11 C1 #4 C1B 5 1 1 0 110.648 110.549 0.099 0.000 0.636
H12 C1 #4 C1B 5 1 1 0 110.012 110.549 -0.537 0.004 0.636
S2 C2 #5 H21 15 1 5 0 108.819 109.609 -0.790 0.008 0.576
S2 C2 #5 H22 15 1 5 0 108.493 109.609 -1.116 0.016 0.576
S2 C2 #5 C2B 15 1 1 0 111.400 107.397 4.003 0.254 0.743
H21 C2 #5 H22 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
H21 C2 #5 C2B 5 1 1 0 110.650 110.549 0.101 0.000 0.636
H22 C2 #5 C2B 5 1 1 0 110.013 110.549 -0.536 0.004 0.636
SI1 S1B #10 C1B 19 15 1 0 96.888 102.069 -5.181 0.614 1.007
SI1 S2B #11 C2B 19 15 1 0 96.889 102.069 -5.180 0.614 1.007
C1 C1B #12 S1B 1 1 15 0 111.400 107.397 4.003 0.254 0.743
C1 C1B #12 H11B 1 1 5 0 110.649 110.549 0.100 0.000 0.636
C1 C1B #12 H12B 1 1 5 0 110.012 110.549 -0.537 0.004 0.636
S1B C1B #12 H11B 15 1 5 0 108.820 109.609 -0.789 0.008 0.576
S1B C1B #12 H12B 15 1 5 0 108.493 109.609 -1.116 0.016 0.576
H11B C1B #12 H12B 5 1 5 0 107.352 108.836 -1.484 0.025 0.516
C2 C2B #13 S2B 1 1 15 0 111.400 107.397 4.003 0.254 0.743
C2 C2B #13 H21B 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C2 C2B #13 H22B 1 1 5 0 110.013 110.549 -0.536 0.004 0.636
S2B C2B #13 H21B 15 1 5 0 108.819 109.609 -0.790 0.008 0.576
S2B C2B #13 H22B 15 1 5 0 108.493 109.609 -1.116 0.016 0.576
H21B C2B #13 H22B 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
TOTAL ANGLE STRAIN ENERGY = 7.4919
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 SI1 #1 S2 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250
S2 SI1 #1 S1 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250
S1 SI1 #1 S1B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1B SI1 #1 S1 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1 SI1 #1 S2B 15 19 15 0 113.823 5.142 -0.035 -0.112 0.250
S2B SI1 #1 S1 15 19 15 0 113.823 5.142 -0.035 -0.112 0.250
S2 SI1 #1 S1B 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250
S1B SI1 #1 S2 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250
S2 SI1 #1 S2B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S2B SI1 #1 S2 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1B SI1 #1 S2B 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250
S2B SI1 #1 S1B 15 19 15 0 113.608 4.927 -0.035 -0.107 0.250
SI1 S1 #2 C1 19 15 1 0 96.890 -5.179 -0.035 0.113 0.250
C1 S1 #2 SI1 1 15 19 0 96.890 -5.179 0.025 -0.082 0.250
SI1 S2 #3 C2 19 15 1 0 96.889 -5.180 -0.035 0.113 0.250
C2 S2 #3 SI1 1 15 19 0 96.889 -5.180 0.025 -0.082 0.250
S1 C1 #4 H11 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255
H11 C1 #4 S1 5 1 15 0 108.820 -0.789 0.003 0.000 0.018
S1 C1 #4 H12 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H12 C1 #4 S1 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
S1 C1 #4 C1B 15 1 1 0 111.400 4.003 0.025 0.055 0.217
C1B C1 #4 S1 1 1 15 0 111.400 4.003 0.025 0.035 0.139
H11 C1 #4 H12 5 1 5 0 107.352 -1.484 0.003 -0.001 0.115
H12 C1 #4 H11 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115
H11 C1 #4 C1B 5 1 1 0 110.648 0.099 0.003 0.000 0.070
C1B C1 #4 H11 1 1 5 0 110.648 0.099 0.025 0.001 0.227
H12 C1 #4 C1B 5 1 1 0 110.012 -0.537 0.002 0.000 0.070
C1B C1 #4 H12 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227
S2 C2 #5 H21 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255
H21 C2 #5 S2 5 1 15 0 108.819 -0.790 0.003 0.000 0.018
S2 C2 #5 H22 15 1 5 0 108.493 -1.116 0.025 -0.018 0.255
H22 C2 #5 S2 5 1 15 0 108.493 -1.116 0.002 0.000 0.018
S2 C2 #5 C2B 15 1 1 0 111.400 4.003 0.025 0.055 0.217
C2B C2 #5 S2 1 1 15 0 111.400 4.003 0.025 0.035 0.139
H21 C2 #5 H22 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115
H22 C2 #5 H21 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115
H21 C2 #5 C2B 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C2B C2 #5 H21 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H22 C2 #5 C2B 5 1 1 0 110.013 -0.536 0.002 0.000 0.070
C2B C2 #5 H22 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227
SI1 S1B #10 C1B 19 15 1 0 96.888 -5.181 -0.035 0.113 0.250
C1B S1B #10 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250
SI1 S2B #11 C2B 19 15 1 0 96.889 -5.180 -0.035 0.113 0.250
C2B S2B #11 SI1 1 15 19 0 96.889 -5.180 0.025 -0.082 0.250
C1 C1B #12 S1B 1 1 15 0 111.400 4.003 0.025 0.035 0.139
S1B C1B #12 C1 15 1 1 0 111.400 4.003 0.025 0.055 0.217
C1 C1B #12 H11B 1 1 5 0 110.649 0.100 0.025 0.001 0.227
H11B C1B #12 C1 5 1 1 0 110.649 0.100 0.003 0.000 0.070
C1 C1B #12 H12B 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227
H12B C1B #12 C1 5 1 1 0 110.012 -0.537 0.002 0.000 0.070
S1B C1B #12 H11B 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255
H11B C1B #12 S1B 5 1 15 0 108.820 -0.789 0.003 0.000 0.018
S1B C1B #12 H12B 15 1 5 0 108.493 -1.116 0.025 -0.018 0.255
H12B C1B #12 S1B 5 1 15 0 108.493 -1.116 0.002 0.000 0.018
H11B C1B #12 H12B 5 1 5 0 107.352 -1.484 0.003 -0.001 0.115
H12B C1B #12 H11B 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115
C2 C2B #13 S2B 1 1 15 0 111.400 4.003 0.025 0.035 0.139
S2B C2B #13 C2 15 1 1 0 111.400 4.003 0.025 0.055 0.217
C2 C2B #13 H21B 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H21B C2B #13 C2 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C2 C2B #13 H22B 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227
H22B C2B #13 C2 5 1 1 0 110.013 -0.536 0.002 0.000 0.070
S2B C2B #13 H21B 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255
H21B C2B #13 S2B 5 1 15 0 108.819 -0.790 0.003 0.000 0.018
S2B C2B #13 H22B 15 1 5 0 108.493 -1.116 0.025 -0.018 0.255
H22B C2B #13 S2B 5 1 15 0 108.493 -1.116 0.002 0.000 0.018
H21B C2B #13 H22B 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115
H22B C2B #13 H21B 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0919
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 S1 #2 C1 #4 H11 19 15 1 5 0 -83.727 0.135 0.000 0.000 0.400
SI1 S1 #2 C1 #4 H12 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400
SI1 S1 #2 C1 #4 C1B 19 15 1 1 5 38.529 0.095 0.000 0.000 0.336
SI1 S2 #3 C2 #5 H21 19 15 1 5 0 -83.731 0.136 0.000 0.000 0.400
SI1 S2 #3 C2 #5 H22 19 15 1 5 0 159.769 0.102 0.000 0.000 0.400
SI1 S2 #3 C2 #5 C2B 19 15 1 1 5 38.526 0.095 0.000 0.000 0.336
SI1 S1B #10 C1B #12 C1 19 15 1 1 5 38.527 0.095 0.000 0.000 0.336
SI1 S1B #10 C1B #12 H11B 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400
SI1 S1B #10 C1B #12 H12B 19 15 1 5 0 159.768 0.102 0.000 0.000 0.400
SI1 S2B #11 C2B #13 C2 19 15 1 1 5 38.529 0.095 0.000 0.000 0.336
SI1 S2B #11 C2B #13 H21B 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400
SI1 S2B #11 C2B #13 H22B 19 15 1 5 0 159.772 0.102 0.000 0.000 0.400
S1 SI1 #1 S2 #3 C2 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255
S1 SI1 #1 S1B #10 C1B 15 19 15 1 5 -11.620 0.232 0.000 0.000 0.255
S1 SI1 #1 S2B #11 C2B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255
S1 C1 #4 C1B #12 S1B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500
S1 C1 #4 C1B #12 H11B 15 1 1 5 0 66.752 0.264 1.142 -0.644 0.367
S1 C1 #4 C1B #12 H12B 15 1 1 5 0 -174.794 0.004 1.142 -0.644 0.367
S2 SI1 #1 S1 #2 C1 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255
S2 SI1 #1 S1B #10 C1B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255
S2 SI1 #1 S2B #11 C2B 15 19 15 1 5 -11.622 0.232 0.000 0.000 0.255
S2 C2 #5 C2B #13 S2B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500
S2 C2 #5 C2B #13 H21B 15 1 1 5 0 66.753 0.264 1.142 -0.644 0.367
S2 C2 #5 C2B #13 H22B 15 1 1 5 0 -174.795 0.004 1.142 -0.644 0.367
C1 S1 #2 SI1 #1 S1B 1 15 19 15 5 -11.622 0.232 0.000 0.000 0.255
C1 S1 #2 SI1 #1 S2B 1 15 19 15 0 110.687 0.240 0.000 0.000 0.255
C2 S2 #3 SI1 #1 S1B 1 15 19 15 0 110.687 0.240 0.000 0.000 0.255
C2 S2 #3 SI1 #1 S2B 1 15 19 15 5 -11.619 0.232 0.000 0.000 0.255
H11 C1 #4 C1B #12 S1B 5 1 1 15 0 66.752 0.264 1.142 -0.644 0.367
H11 C1 #4 C1B #12 H11B 5 1 1 5 0 -172.053 -0.012 0.284 -1.386 0.314
H11 C1 #4 C1B #12 H12B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314
H12 C1 #4 C1B #12 S1B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367
H12 C1 #4 C1B #12 H11B 5 1 1 5 0 -53.600 -0.663 0.284 -1.386 0.314
H12 C1 #4 C1B #12 H12B 5 1 1 5 0 64.854 -0.928 0.284 -1.386 0.314
H21 C2 #5 C2B #13 S2B 5 1 1 15 0 66.752 0.264 1.142 -0.644 0.367
H21 C2 #5 C2B #13 H21B 5 1 1 5 0 -172.053 -0.012 0.284 -1.386 0.314
H21 C2 #5 C2B #13 H22B 5 1 1 5 0 -53.600 -0.663 0.284 -1.386 0.314
H22 C2 #5 C2B #13 S2B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367
H22 C2 #5 C2B #13 H21B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314
H22 C2 #5 C2B #13 H22B 5 1 1 5 0 64.853 -0.928 0.284 -1.386 0.314
S1B SI1 #1 S2B #11 C2B 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255
S2B SI1 #1 S1B #10 C1B 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255
TOTAL TORSION STRAIN ENERGY = -0.0310
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-41.644 2.040 8.736 -6.696 -43.684 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 S2 #3 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
C2 #5 S1 #2 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
H11 #6 SI1 #1 3.307 0.356 0.717 -0.360 0.000 4.290 0.033
H12 #7 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H21 #8 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H22 #9 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
S1B #10 C2 #5 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
S1B #10 H11 #6 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
S1B #10 H12 #7 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
S1B #10 H21 #8 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
S2B #11 C1 #4 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
S2B #11 H11 #6 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
S2B #11 H21 #8 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
S2B #11 H22 #9 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
C1B #12 S2 #3 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
C1B #12 S2B #11 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
C2B #13 S1 #2 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
C2B #13 S1B #10 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
H11B #14 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H11B #14 S1 #2 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
H11B #14 S2 #3 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
H11B #14 H11 #6 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H11B #14 H12 #7 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H12B #15 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H12B #15 S1 #2 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
H12B #15 H11 #6 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H12B #15 H12 #7 2.535 0.030 0.150 -0.121 0.000 2.970 0.022
H21B #16 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H21B #16 S1 #2 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
H21B #16 S2 #3 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
H21B #16 H21 #8 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H21B #16 H22 #9 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H22B #17 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H22B #17 S2 #3 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
H22B #17 H21 #8 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H22B #17 H22 #9 2.535 0.029 0.150 -0.121 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAPSUO03
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 40
N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37
C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 28 H10 #27 28 H11 #28 28
H12 #29 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NC=C
N2 #5 NC=C C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB
C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HNCC H10 #27 HNCC H11 #28 HNCC
H12 #29 HNCC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.318 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.900
N2 #5 -0.900 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150
C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009
C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.100 C11 #16 -0.150
C12 #17 -0.150 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.400 H10 #27 0.400 H11 #28 0.400
H12 #29 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.72509
Bond Stretching 2.59414
Angle Bending 5.17474
Out-of-Plane Bending 1.52683
Stretch-Bend 0.33538
Bond Torsion
Rotatable Bonds 6.17341
Ring Bonds 1.17767
Total Torsion 7.35108
Nonbonded
vdW Repulsion 62.79185
vdW Attraction -31.52646
Net vdW 31.26539
Electrostatic 17.47754
RMS gradient = 2.17E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.452 1.450 0.002 0.004 10.748
S1 #1 O2 #3 18 32 0 1.452 1.450 0.002 0.003 10.748
S1 #1 C1 #6 18 37 0 1.778 1.770 0.008 0.015 3.281
S1 #1 C7 #12 18 37 0 1.778 1.770 0.008 0.015 3.281
N1 #4 C4 #9 40 37 0 1.398 1.398 0.000 0.000 6.168
N1 #4 H9 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576
N1 #4 H10 #27 40 28 0 1.015 1.018 -0.003 0.004 6.576
N2 #5 C10 #15 40 37 0 1.398 1.398 0.000 0.000 6.168
N2 #5 H11 #28 40 28 0 1.015 1.018 -0.003 0.004 6.576
N2 #5 H12 #29 40 28 0 1.015 1.018 -0.003 0.004 6.576
C1 #6 C2 #7 37 37 0 1.395 1.374 0.021 0.177 5.573
C1 #6 C6 #11 37 37 0 1.396 1.374 0.022 0.186 5.573
C2 #7 C3 #8 37 37 0 1.397 1.374 0.023 0.211 5.573
C2 #7 H1 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
C3 #8 C4 #9 37 37 0 1.399 1.374 0.025 0.237 5.573
C3 #8 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #9 C5 #10 37 37 0 1.399 1.374 0.025 0.234 5.573
C5 #10 C6 #11 37 37 0 1.397 1.374 0.023 0.208 5.573
C5 #10 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #11 H4 #21 37 5 0 1.087 1.084 0.003 0.005 5.306
C7 #12 C8 #13 37 37 0 1.396 1.374 0.022 0.185 5.573
C7 #12 C12 #17 37 37 0 1.395 1.374 0.021 0.178 5.573
C8 #13 C9 #14 37 37 0 1.397 1.374 0.023 0.208 5.573
C8 #13 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #14 C10 #15 37 37 0 1.399 1.374 0.025 0.234 5.573
C9 #14 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #15 C11 #16 37 37 0 1.399 1.374 0.025 0.236 5.573
C11 #16 C12 #17 37 37 0 1.397 1.374 0.023 0.211 5.573
C11 #16 H7 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #17 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
TOTAL BOND STRAIN ENERGY = 2.5941
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 120.317 120.924 -0.607 0.013 1.569
O1 S1 #1 C1 32 18 37 0 107.114 105.280 1.834 0.109 1.497
O1 S1 #1 C7 32 18 37 0 107.781 105.280 2.501 0.202 1.497
O2 S1 #1 C1 32 18 37 0 107.782 105.280 2.502 0.202 1.497
O2 S1 #1 C7 32 18 37 0 107.115 105.280 1.835 0.109 1.497
C1 S1 #1 C7 37 18 37 0 105.894 104.380 1.514 0.058 1.157
C4 N1 #4 H9 37 40 28 0 114.269 110.288 3.981 0.224 0.662
C4 N1 #4 H10 37 40 28 0 114.262 110.288 3.974 0.223 0.662
H9 N1 #4 H10 28 40 28 0 112.409 109.160 3.249 0.127 0.560
C10 N2 #5 H11 37 40 28 0 114.258 110.288 3.970 0.222 0.662
C10 N2 #5 H12 37 40 28 0 114.272 110.288 3.984 0.224 0.662
H11 N2 #5 H12 28 40 28 0 112.410 109.160 3.250 0.127 0.560
S1 C1 #6 C2 18 37 37 0 119.990 113.991 5.999 0.778 1.029
S1 C1 #6 C6 18 37 37 0 119.414 113.991 5.423 0.638 1.029
C2 C1 #6 C6 37 37 37 0 120.551 119.977 0.574 0.005 0.669
C1 C2 #7 C3 37 37 37 0 119.370 119.977 -0.607 0.005 0.669
C1 C2 #7 H1 37 37 5 0 121.093 120.571 0.522 0.003 0.563
C3 C2 #7 H1 37 37 5 0 119.527 120.571 -1.044 0.014 0.563
C2 C3 #8 C4 37 37 37 0 120.848 119.977 0.871 0.011 0.669
C2 C3 #8 H2 37 37 5 0 119.029 120.571 -1.542 0.030 0.563
C4 C3 #8 H2 37 37 5 0 120.122 120.571 -0.449 0.002 0.563
N1 C4 #9 C3 40 37 37 0 120.153 121.633 -1.480 0.051 1.045
N1 C4 #9 C5 40 37 37 0 120.158 121.633 -1.475 0.050 1.045
C3 C4 #9 C5 37 37 37 0 118.797 119.977 -1.179 0.021 0.669
C4 C5 #10 C6 37 37 37 0 120.827 119.977 0.850 0.011 0.669
C4 C5 #10 H3 37 37 5 0 120.118 120.571 -0.453 0.003 0.563
C6 C5 #10 H3 37 37 5 0 119.054 120.571 -1.517 0.029 0.563
C1 C6 #11 C5 37 37 37 0 119.389 119.977 -0.588 0.005 0.669
C1 C6 #11 H4 37 37 5 0 120.983 120.571 0.412 0.002 0.563
C5 C6 #11 H4 37 37 5 0 119.614 120.571 -0.957 0.011 0.563
S1 C7 #12 C8 18 37 37 0 119.414 113.991 5.423 0.638 1.029
S1 C7 #12 C12 18 37 37 0 119.991 113.991 6.000 0.778 1.029
C8 C7 #12 C12 37 37 37 0 120.550 119.977 0.573 0.005 0.669
C7 C8 #13 C9 37 37 37 0 119.393 119.977 -0.584 0.005 0.669
C7 C8 #13 H5 37 37 5 0 120.983 120.571 0.412 0.002 0.563
C9 C8 #13 H5 37 37 5 0 119.611 120.571 -0.960 0.011 0.563
C8 C9 #14 C10 37 37 37 0 120.822 119.977 0.845 0.010 0.669
C8 C9 #14 H6 37 37 5 0 119.059 120.571 -1.512 0.029 0.563
C10 C9 #14 H6 37 37 5 0 120.118 120.571 -0.453 0.003 0.563
N2 C10 #15 C9 40 37 37 0 120.153 121.633 -1.480 0.051 1.045
N2 C10 #15 C11 40 37 37 0 120.155 121.633 -1.478 0.051 1.045
C9 C10 #15 C11 37 37 37 0 118.801 119.977 -1.176 0.020 0.669
C10 C11 #16 C12 37 37 37 0 120.847 119.977 0.870 0.011 0.669
C10 C11 #16 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C12 C11 #16 H7 37 37 5 0 119.030 120.571 -1.541 0.030 0.563
C7 C12 #17 C11 37 37 37 0 119.369 119.977 -0.608 0.005 0.669
C7 C12 #17 H8 37 37 5 0 121.093 120.571 0.522 0.003 0.563
C11 C12 #17 H8 37 37 5 0 119.528 120.571 -1.043 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.1747
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 120.317 -0.607 0.002 -0.001 0.404
O2 S1 #1 O1 32 18 32 0 120.317 -0.607 0.002 -0.001 0.404
O1 S1 #1 C1 32 18 37 0 107.114 1.834 0.002 0.003 0.300
C1 S1 #1 O1 37 18 32 0 107.114 1.834 0.008 0.011 0.300
O1 S1 #1 C7 32 18 37 0 107.781 2.501 0.002 0.004 0.300
C7 S1 #1 O1 37 18 32 0 107.781 2.501 0.008 0.015 0.300
O2 S1 #1 C1 32 18 37 0 107.782 2.502 0.002 0.004 0.300
C1 S1 #1 O2 37 18 32 0 107.782 2.502 0.008 0.015 0.300
O2 S1 #1 C7 32 18 37 0 107.115 1.835 0.002 0.003 0.300
C7 S1 #1 O2 37 18 32 0 107.115 1.835 0.008 0.011 0.300
C1 S1 #1 C7 37 18 37 0 105.894 1.514 0.008 0.009 0.300
C7 S1 #1 C1 37 18 37 0 105.894 1.514 0.008 0.009 0.300
C4 N1 #4 H9 37 40 28 0 114.269 3.981 0.000 0.001 0.423
H9 N1 #4 C4 28 40 37 0 114.269 3.981 -0.003 -0.005 0.186
C4 N1 #4 H10 37 40 28 0 114.262 3.974 0.000 0.001 0.423
H10 N1 #4 C4 28 40 37 0 114.262 3.974 -0.003 -0.005 0.186
H9 N1 #4 H10 28 40 28 0 112.409 3.249 -0.003 -0.002 0.094
H10 N1 #4 H9 28 40 28 0 112.409 3.249 -0.003 -0.002 0.094
C10 N2 #5 H11 37 40 28 0 114.258 3.970 0.000 0.001 0.423
H11 N2 #5 C10 28 40 37 0 114.258 3.970 -0.003 -0.005 0.186
C10 N2 #5 H12 37 40 28 0 114.272 3.984 0.000 0.001 0.423
H12 N2 #5 C10 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186
H11 N2 #5 H12 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094
H12 N2 #5 H11 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094
S1 C1 #6 C2 18 37 37 0 119.990 5.999 0.008 0.061 0.500
C2 C1 #6 S1 37 37 18 0 119.990 5.999 0.021 0.097 0.300
S1 C1 #6 C6 18 37 37 0 119.414 5.423 0.008 0.055 0.500
C6 C1 #6 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300
C2 C1 #6 C6 37 37 37 0 120.551 0.574 0.021 -0.013 -0.411
C6 C1 #6 C2 37 37 37 0 120.551 0.574 0.022 -0.013 -0.411
C1 C2 #7 C3 37 37 37 0 119.370 -0.607 0.021 0.013 -0.411
C3 C2 #7 C1 37 37 37 0 119.370 -0.607 0.023 0.015 -0.411
C1 C2 #7 H1 37 37 5 0 121.093 0.522 0.021 0.007 0.250
H1 C2 #7 C1 5 37 37 0 121.093 0.522 0.004 0.001 0.279
C3 C2 #7 H1 37 37 5 0 119.527 -1.044 0.023 -0.015 0.250
H1 C2 #7 C3 5 37 37 0 119.527 -1.044 0.004 -0.003 0.279
C2 C3 #8 C4 37 37 37 0 120.848 0.871 0.023 -0.021 -0.411
C4 C3 #8 C2 37 37 37 0 120.848 0.871 0.025 -0.022 -0.411
C2 C3 #8 H2 37 37 5 0 119.029 -1.542 0.023 -0.023 0.250
H2 C3 #8 C2 5 37 37 0 119.029 -1.542 0.003 -0.004 0.279
C4 C3 #8 H2 37 37 5 0 120.122 -0.449 0.025 -0.007 0.250
H2 C3 #8 C4 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279
N1 C4 #9 C3 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901
C3 C4 #9 N1 37 37 40 0 120.153 -1.480 0.025 -0.040 0.429
N1 C4 #9 C5 40 37 37 0 120.158 -1.475 0.000 -0.001 0.901
C5 C4 #9 N1 37 37 40 0 120.158 -1.475 0.025 -0.039 0.429
C3 C4 #9 C5 37 37 37 0 118.797 -1.179 0.025 0.030 -0.411
C5 C4 #9 C3 37 37 37 0 118.797 -1.179 0.025 0.030 -0.411
C4 C5 #10 C6 37 37 37 0 120.827 0.850 0.025 -0.022 -0.411
C6 C5 #10 C4 37 37 37 0 120.827 0.850 0.023 -0.020 -0.411
C4 C5 #10 H3 37 37 5 0 120.118 -0.453 0.025 -0.007 0.250
H3 C5 #10 C4 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279
C6 C5 #10 H3 37 37 5 0 119.054 -1.517 0.023 -0.022 0.250
H3 C5 #10 C6 5 37 37 0 119.054 -1.517 0.003 -0.004 0.279
C1 C6 #11 C5 37 37 37 0 119.389 -0.588 0.022 0.013 -0.411
C5 C6 #11 C1 37 37 37 0 119.389 -0.588 0.023 0.014 -0.411
C1 C6 #11 H4 37 37 5 0 120.983 0.412 0.022 0.006 0.250
H4 C6 #11 C1 5 37 37 0 120.983 0.412 0.003 0.001 0.279
C5 C6 #11 H4 37 37 5 0 119.614 -0.957 0.023 -0.014 0.250
H4 C6 #11 C5 5 37 37 0 119.614 -0.957 0.003 -0.002 0.279
S1 C7 #12 C8 18 37 37 0 119.414 5.423 0.008 0.055 0.500
C8 C7 #12 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300
S1 C7 #12 C12 18 37 37 0 119.991 6.000 0.008 0.061 0.500
C12 C7 #12 S1 37 37 18 0 119.991 6.000 0.021 0.097 0.300
C8 C7 #12 C12 37 37 37 0 120.550 0.573 0.022 -0.013 -0.411
C12 C7 #12 C8 37 37 37 0 120.550 0.573 0.021 -0.013 -0.411
C7 C8 #13 C9 37 37 37 0 119.393 -0.584 0.022 0.013 -0.411
C9 C8 #13 C7 37 37 37 0 119.393 -0.584 0.023 0.014 -0.411
C7 C8 #13 H5 37 37 5 0 120.983 0.412 0.022 0.006 0.250
H5 C8 #13 C7 5 37 37 0 120.983 0.412 0.004 0.001 0.279
C9 C8 #13 H5 37 37 5 0 119.611 -0.960 0.023 -0.014 0.250
H5 C8 #13 C9 5 37 37 0 119.611 -0.960 0.004 -0.002 0.279
C8 C9 #14 C10 37 37 37 0 120.822 0.845 0.023 -0.020 -0.411
C10 C9 #14 C8 37 37 37 0 120.822 0.845 0.025 -0.022 -0.411
C8 C9 #14 H6 37 37 5 0 119.059 -1.512 0.023 -0.022 0.250
H6 C9 #14 C8 5 37 37 0 119.059 -1.512 0.003 -0.004 0.279
C10 C9 #14 H6 37 37 5 0 120.118 -0.453 0.025 -0.007 0.250
H6 C9 #14 C10 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279
N2 C10 #15 C9 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901
C9 C10 #15 N2 37 37 40 0 120.153 -1.480 0.025 -0.040 0.429
N2 C10 #15 C11 40 37 37 0 120.155 -1.478 0.000 -0.001 0.901
C11 C10 #15 N2 37 37 40 0 120.155 -1.478 0.025 -0.040 0.429
C9 C10 #15 C11 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411
C11 C10 #15 C9 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411
C10 C11 #16 C12 37 37 37 0 120.847 0.870 0.025 -0.022 -0.411
C12 C11 #16 C10 37 37 37 0 120.847 0.870 0.023 -0.021 -0.411
C10 C11 #16 H7 37 37 5 0 120.123 -0.448 0.025 -0.007 0.250
H7 C11 #16 C10 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
C12 C11 #16 H7 37 37 5 0 119.030 -1.541 0.023 -0.023 0.250
H7 C11 #16 C12 5 37 37 0 119.030 -1.541 0.003 -0.004 0.279
C7 C12 #17 C11 37 37 37 0 119.369 -0.608 0.021 0.013 -0.411
C11 C12 #17 C7 37 37 37 0 119.369 -0.608 0.023 0.015 -0.411
C7 C12 #17 H8 37 37 5 0 121.093 0.522 0.021 0.007 0.250
H8 C12 #17 C7 5 37 37 0 121.093 0.522 0.004 0.001 0.279
C11 C12 #17 H8 37 37 5 0 119.528 -1.043 0.023 -0.015 0.250
H8 C12 #17 C11 5 37 37 0 119.528 -1.043 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3354
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 H9 H10 #27 37 40 28 28 43.108 0.163 0.004
C4 N1 H10 H9 #26 37 40 28 28 -43.105 0.163 0.004
H9 N1 H10 C4 #9 28 40 28 37 42.366 0.157 0.004
C10 N2 H11 H12 #29 37 40 28 28 -43.104 0.163 0.004
C10 N2 H12 H11 #28 37 40 28 28 43.110 0.163 0.004
H11 N2 H12 C10 #15 28 40 28 37 -42.367 0.157 0.004
S1 C1 C2 C6 #11 18 37 37 37 2.123 0.003 0.035
S1 C1 C6 C2 #7 18 37 37 37 -2.111 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 2.135 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.012 0.000 0.015
C1 C2 H1 C3 #8 37 37 5 37 1.029 0.000 0.015
C3 C2 H1 C1 #6 37 37 5 37 -1.013 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.335 0.000 0.015
C2 C3 H2 C4 #9 37 37 5 37 0.329 0.000 0.015
C4 C3 H2 C2 #7 37 37 5 37 -0.333 0.000 0.015
N1 C4 C3 C5 #10 40 37 37 37 -9.441 0.090 0.046
N1 C4 C5 C3 #8 40 37 37 37 9.442 0.090 0.046
C3 C4 C5 N1 #4 37 37 37 40 -9.315 0.087 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.365 0.000 0.015
C4 C5 H3 C6 #11 37 37 5 37 0.362 0.000 0.015
C6 C5 H3 C4 #9 37 37 5 37 -0.358 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.127 0.000 0.015
C1 C6 H4 C5 #10 37 37 5 37 -1.145 0.000 0.015
C5 C6 H4 C1 #6 37 37 5 37 1.129 0.000 0.015
S1 C7 C8 C12 #17 18 37 37 37 -2.110 0.003 0.035
S1 C7 C12 C8 #13 18 37 37 37 2.122 0.003 0.035
C8 C7 C12 S1 #1 37 37 37 18 -2.134 0.003 0.035
C7 C8 C9 H5 #22 37 37 37 5 1.128 0.000 0.015
C7 C8 H5 C9 #14 37 37 5 37 -1.147 0.000 0.015
C9 C8 H5 C7 #12 37 37 5 37 1.131 0.000 0.015
C8 C9 C10 H6 #23 37 37 37 5 0.362 0.000 0.015
C8 C9 H6 C10 #15 37 37 5 37 -0.355 0.000 0.015
C10 C9 H6 C8 #13 37 37 5 37 0.359 0.000 0.015
N2 C10 C9 C11 #16 40 37 37 37 9.440 0.090 0.046
N2 C10 C11 C9 #14 40 37 37 37 -9.440 0.090 0.046
C9 C10 C11 N2 #5 37 37 37 40 9.314 0.087 0.046
C10 C11 C12 H7 #24 37 37 37 5 0.333 0.000 0.015
C10 C11 H7 C12 #17 37 37 5 37 -0.331 0.000 0.015
C12 C11 H7 C10 #15 37 37 5 37 0.327 0.000 0.015
C7 C12 C11 H8 #25 37 37 37 5 -1.016 0.000 0.015
C7 C12 H8 C11 #16 37 37 5 37 1.033 0.000 0.015
C11 C12 H8 C7 #12 37 37 5 37 -1.017 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.5268
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #6 C2 #7 C3 18 37 37 37 0 -179.457 0.001 0.000 7.000 0.000
S1 C1 #6 C2 #7 H1 18 37 37 5 0 -0.639 0.001 0.000 7.000 0.000
S1 C1 #6 C6 #11 C5 18 37 37 37 0 179.473 0.001 0.000 7.000 0.000
S1 C1 #6 C6 #11 H4 18 37 37 5 0 0.787 0.001 0.000 7.000 0.000
S1 C7 #12 C8 #13 C9 18 37 37 37 0 179.470 0.001 0.000 7.000 0.000
S1 C7 #12 C8 #13 H5 18 37 37 5 0 0.786 0.001 0.000 7.000 0.000
S1 C7 #12 C12 #17 C11 18 37 37 37 0 -179.455 0.001 0.000 7.000 0.000
S1 C7 #12 C12 #17 H8 18 37 37 5 0 -0.641 0.001 0.000 7.000 0.000
O1 S1 #1 C1 #6 C2 32 18 37 37 0 144.796 -0.724 -0.173 -0.965 -0.610
O1 S1 #1 C1 #6 C6 32 18 37 37 0 -32.767 -0.703 -0.173 -0.965 -0.610
O1 S1 #1 C7 #12 C8 32 18 37 37 0 -163.567 -0.187 -0.173 -0.965 -0.610
O1 S1 #1 C7 #12 C12 32 18 37 37 0 13.997 -0.759 -0.173 -0.965 -0.610
O2 S1 #1 C1 #6 C2 32 18 37 37 0 13.997 -0.759 -0.173 -0.965 -0.610
O2 S1 #1 C1 #6 C6 32 18 37 37 0 -163.566 -0.187 -0.173 -0.965 -0.610
O2 S1 #1 C7 #12 C8 32 18 37 37 0 -32.767 -0.703 -0.173 -0.965 -0.610
O2 S1 #1 C7 #12 C12 32 18 37 37 0 144.797 -0.724 -0.173 -0.965 -0.610
N1 C4 #9 C3 #8 C2 40 37 37 37 0 174.210 0.071 0.000 7.000 0.000
N1 C4 #9 C3 #8 H2 40 37 37 5 0 -5.402 0.062 0.000 7.000 0.000
N1 C4 #9 C5 #10 C6 40 37 37 37 0 -174.208 0.071 0.000 7.000 0.000
N1 C4 #9 C5 #10 H3 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000
N2 C10 #15 C9 #14 C8 40 37 37 37 0 -174.211 0.071 0.000 7.000 0.000
N2 C10 #15 C9 #14 H6 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000
N2 C10 #15 C11 #16 C12 40 37 37 37 0 174.213 0.071 0.000 7.000 0.000
N2 C10 #15 C11 #16 H7 40 37 37 5 0 -5.402 0.062 0.000 7.000 0.000
C1 S1 #1 C7 #12 C8 37 18 37 37 0 82.063 -1.267 0.000 -1.200 -0.300
C1 S1 #1 C7 #12 C12 37 18 37 37 0 -100.373 -1.389 0.000 -1.200 -0.300
C1 C2 #7 C3 #8 C4 37 37 37 37 0 -1.589 0.005 0.000 7.000 0.000
C1 C2 #7 C3 #8 H2 37 37 37 5 0 178.028 0.008 0.000 7.000 0.000
C1 C6 #11 C5 #10 C4 37 37 37 37 0 1.587 0.005 0.000 7.000 0.000
C1 C6 #11 C5 #10 H3 37 37 37 5 0 -177.996 0.009 0.000 7.000 0.000
C2 C1 #6 S1 #1 C7 37 37 18 37 0 -100.376 -1.389 0.000 -1.200 -0.300
C2 C1 #6 C6 #11 C5 37 37 37 37 0 1.924 0.008 0.000 7.000 0.000
C2 C1 #6 C6 #11 H4 37 37 37 5 0 -176.762 0.022 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 4.998 0.053 0.000 7.000 0.000
C3 C2 #7 C1 #6 C6 37 37 37 37 0 -1.923 0.008 0.000 7.000 0.000
C3 C4 #9 N1 #4 H9 37 37 40 28 0 161.154 1.046 0.715 2.628 3.355
C3 C4 #9 N1 #4 H10 37 37 40 28 0 29.709 3.017 0.715 2.628 3.355
C3 C4 #9 C5 #10 C6 37 37 37 37 0 -4.997 0.053 0.000 7.000 0.000
C3 C4 #9 C5 #10 H3 37 37 37 5 0 174.582 0.062 0.000 7.000 0.000
C4 C3 #8 C2 #7 H1 37 37 37 5 0 179.574 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000
C5 C4 #9 N1 #4 H9 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355
C5 C4 #9 N1 #4 H10 37 37 40 28 0 -161.227 1.038 0.715 2.628 3.355
C5 C4 #9 C3 #8 H2 37 37 37 5 0 -174.614 0.062 0.000 7.000 0.000
C6 C1 #6 S1 #1 C7 37 37 18 37 0 82.061 -1.267 0.000 -1.200 -0.300
C6 C1 #6 C2 #7 H1 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 1.590 0.005 0.000 7.000 0.000
C7 C8 #13 C9 #14 H6 37 37 37 5 0 -177.996 0.009 0.000 7.000 0.000
C7 C12 #17 C11 #16 C10 37 37 37 37 0 -1.592 0.005 0.000 7.000 0.000
C7 C12 #17 C11 #16 H7 37 37 37 5 0 178.027 0.008 0.000 7.000 0.000
C8 C7 #12 C12 #17 C11 37 37 37 37 0 -1.919 0.008 0.000 7.000 0.000
C8 C7 #12 C12 #17 H8 37 37 37 5 0 176.895 0.021 0.000 7.000 0.000
C8 C9 #14 C10 #15 C11 37 37 37 37 0 -4.998 0.053 0.000 7.000 0.000
C9 C8 #13 C7 #12 C12 37 37 37 37 0 1.920 0.008 0.000 7.000 0.000
C9 C10 #15 N2 #5 H11 37 37 40 28 0 -161.228 1.038 0.715 2.628 3.355
C9 C10 #15 N2 #5 H12 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355
C9 C10 #15 C11 #16 C12 37 37 37 37 0 5.000 0.053 0.000 7.000 0.000
C9 C10 #15 C11 #16 H7 37 37 37 5 0 -174.614 0.062 0.000 7.000 0.000
C10 C9 #14 C8 #13 H5 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000
C10 C11 #16 C12 #17 H8 37 37 37 5 0 179.575 0.000 0.000 7.000 0.000
C11 C10 #15 N2 #5 H11 37 37 40 28 0 29.706 3.017 0.715 2.628 3.355
C11 C10 #15 N2 #5 H12 37 37 40 28 0 161.152 1.046 0.715 2.628 3.355
C11 C10 #15 C9 #14 H6 37 37 37 5 0 174.584 0.062 0.000 7.000 0.000
C12 C7 #12 C8 #13 H5 37 37 37 5 0 -176.764 0.022 0.000 7.000 0.000
H1 C2 #7 C3 #8 H2 5 37 37 5 0 -0.810 0.001 0.000 7.000 0.000
H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.709 0.001 0.000 7.000 0.000
H5 C8 #13 C9 #14 H6 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000
H7 C11 #16 C12 #17 H8 5 37 37 5 0 -0.806 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.3511
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.916 31.265 62.792 -31.526 17.478 6.173
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #6 N1 #4 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068
C2 #7 O1 #2 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064
C2 #7 O2 #3 2.941 1.120 1.995 -0.875 8.118 3.955 0.064
C2 #7 N1 #4 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
C3 #8 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133
C3 #8 O2 #3 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064
C4 #9 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133
C4 #9 C1 #6 2.799 3.897 5.729 -1.833 -0.079 4.193 0.068
C5 #10 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133
C5 #10 O1 #2 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064
C5 #10 C2 #7 2.791 4.007 5.873 -1.866 1.972 4.193 0.068
C6 #11 O1 #2 2.987 0.913 1.705 -0.792 7.995 3.955 0.064
C6 #11 O2 #3 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064
C6 #11 N1 #4 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068
C6 #11 C3 #8 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
C7 #12 N2 #5 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068
C7 #12 C2 #7 3.729 0.000 0.291 -0.291 0.089 4.193 0.068
C7 #12 C5 #10 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068
C7 #12 C6 #11 3.540 0.128 0.536 -0.407 0.094 4.193 0.068
C8 #13 O1 #2 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064
C8 #13 O2 #3 2.987 0.913 1.705 -0.792 7.995 3.955 0.064
C8 #13 N2 #5 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068
C8 #13 C1 #6 3.540 0.128 0.536 -0.407 0.094 4.193 0.068
C8 #13 C2 #7 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068
C8 #13 C6 #11 4.440 -0.061 0.032 -0.093 1.664 4.193 0.068
C9 #14 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133
C9 #14 O2 #3 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064
C9 #14 C1 #6 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068
C10 #15 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133
C10 #15 C7 #12 2.799 3.897 5.730 -1.833 -0.079 4.193 0.068
C11 #16 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133
C11 #16 O1 #2 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064
C11 #16 C8 #13 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C12 #17 O1 #2 2.941 1.119 1.995 -0.875 8.118 3.955 0.064
C12 #17 O2 #3 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064
C12 #17 N2 #5 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
C12 #17 C1 #6 3.729 0.000 0.291 -0.291 0.089 4.193 0.068
C12 #17 C2 #7 4.838 -0.043 0.010 -0.053 1.528 4.193 0.068
C12 #17 C6 #11 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068
C12 #17 C9 #14 2.791 4.006 5.872 -1.866 1.972 4.193 0.068
H1 #18 S1 #1 2.910 0.330 0.796 -0.466 16.633 3.643 0.054
H1 #18 O2 #3 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034
H1 #18 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H1 #18 C5 #10 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H1 #18 C6 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H1 #18 C7 #12 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025
H1 #18 C8 #13 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025
H2 #19 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H2 #19 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #19 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H2 #19 C6 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.461 0.065 0.211 -0.146 2.232 2.970 0.022
H3 #20 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H3 #20 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H3 #20 C2 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H3 #20 C3 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4 #21 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054
H4 #21 O1 #2 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034
H4 #21 C2 #7 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H4 #21 C3 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H4 #21 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 C7 #12 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025
H4 #21 C12 #17 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025
H4 #21 H3 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H5 #22 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054
H5 #22 O2 #3 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034
H5 #22 C1 #6 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025
H5 #22 C2 #7 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025
H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #22 C11 #16 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H5 #22 C12 #17 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H6 #23 N2 #5 2.662 0.486 0.879 -0.392 -12.397 3.563 0.030
H6 #23 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H6 #23 C11 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #23 C12 #17 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H6 #23 H5 #22 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H7 #24 N2 #5 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H7 #24 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H7 #24 C8 #13 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #24 C9 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #25 S1 #1 2.910 0.330 0.796 -0.466 16.632 3.643 0.054
H8 #25 O1 #2 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034
H8 #25 C1 #6 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025
H8 #25 C6 #11 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025
H8 #25 C8 #13 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H8 #25 C9 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #25 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H8 #25 H7 #24 2.461 0.065 0.211 -0.146 2.232 2.970 0.022
H9 #26 C3 #8 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H9 #26 C5 #10 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031
H9 #26 H3 #20 2.426 0.014 0.119 -0.105 8.046 2.792 0.021
H10 #27 C3 #8 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031
H10 #27 C5 #10 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H10 #27 H2 #19 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
H11 #28 C9 #14 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H11 #28 C11 #16 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031
H11 #28 H7 #24 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
H12 #29 C9 #14 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031
H12 #29 C11 #16 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H12 #29 H6 #23 2.426 0.014 0.119 -0.105 8.046 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DARDEF
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 4
PI PAIR ON O OR S 6
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 13
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 S2 #2 15 C3 #3 3 N4 #4 40
C5 #5 1 S6 #6 15 C7 #7 1 C8 #8 1
N9 #9 9 C10 #10 1 C11 #11 64 C12 #12 63
N13 #13 39 C14 #14 63 N15 #15 66 C16 #16 1
H11 #17 5 H12 #18 5 H5 #19 5 H71 #20 5
H72 #21 5 H8 #22 5 H101 #23 5 H102 #24 5
H103 #25 5 H13 #26 23 H14 #27 5 H161 #28 5
H162 #29 5 H163 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR S2 #2 S C3 #3 C=N N4 #4 NC=N
C5 #5 CR S6 #6 S C7 #7 CR C8 #8 CR
N9 #9 N=C C10 #10 CR C11 #11 C5B C12 #12 C5A
N13 #13 NPYL C14 #14 C5A N15 #15 N5B C16 #16 CR
H11 #17 HC H12 #18 HC H5 #19 HC H71 #20 HC
H72 #21 HC H8 #22 HC H101 #23 HC H102 #24 HC
H103 #25 HC H13 #26 HPYL H14 #27 HC H161 #28 HC
H162 #29 HC H163 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.230 S2 #2 -0.371 C3 #3 0.641 N4 #4 -0.788
C5 #5 0.780 S6 #6 -0.460 C7 #7 0.230 C8 #8 0.369
N9 #9 -0.696 C10 #10 0.246 C11 #11 0.046 C12 #12 -0.332
N13 #13 0.033 C14 #14 0.037 N15 #15 -0.565 C16 #16 0.180
H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000
H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H13 #26 0.270 H14 #27 0.150 H161 #28 0.000
H162 #29 0.000 H163 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 S6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000
H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000
H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H13 #26 0.000 H14 #27 0.000 H161 #28 0.000
H162 #29 0.000 H163 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -16.98389
Bond Stretching 1.80370
Angle Bending 9.80520
Out-of-Plane Bending -0.35044
Stretch-Bend -1.17577
Bond Torsion
Rotatable Bonds -0.21989
Ring Bonds 8.73257
Total Torsion 8.51268
Nonbonded
vdW Repulsion 36.96613
vdW Attraction -26.33239
Net vdW 10.63374
Electrostatic -46.21300
RMS gradient = 2.02E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 S2 #2 1 15 0 1.818 1.805 0.013 0.033 2.893
C1 #1 C8 #8 1 1 0 1.524 1.508 0.016 0.075 4.258
C1 #1 H11 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #1 H12 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
S2 #2 C3 #3 15 3 0 1.767 1.748 0.019 0.084 3.536
C3 #3 N4 #4 3 40 0 1.369 1.370 -0.001 0.000 6.110
C3 #3 N9 #9 3 9 0 1.284 1.290 -0.006 0.026 10.077
N4 #4 C5 #5 40 1 0 1.460 1.446 0.014 0.065 4.922
N4 #4 C8 #8 40 1 0 1.460 1.446 0.014 0.068 4.922
C5 #5 S6 #6 1 15 0 1.854 1.805 0.049 0.447 2.893
C5 #5 C11 #11 1 64 0 1.514 1.469 0.045 0.609 4.518
C5 #5 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
S6 #6 C7 #7 15 1 0 1.814 1.805 0.009 0.018 2.893
C7 #7 C8 #8 1 1 0 1.528 1.508 0.020 0.116 4.258
C7 #7 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #7 H72 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #8 H8 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
N9 #9 C10 #10 9 1 0 1.454 1.458 -0.004 0.006 4.763
C10 #10 H101 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H102 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H103 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 C12 #12 64 63 0 1.387 1.377 0.010 0.050 7.118
C11 #11 N15 #15 64 66 0 1.390 1.369 0.021 0.130 4.456
C12 #12 N13 #13 63 39 0 1.372 1.364 0.008 0.028 6.301
C12 #12 C16 #16 63 1 0 1.480 1.471 0.009 0.027 4.481
N13 #13 C14 #14 39 63 0 1.364 1.364 0.000 0.000 6.301
N13 #13 H13 #26 39 23 0 1.011 1.012 -0.001 0.001 7.112
C14 #14 N15 #15 63 66 0 1.311 1.313 -0.002 0.002 8.326
C14 #14 H14 #27 63 5 0 1.082 1.080 0.002 0.001 5.531
C16 #16 H161 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H162 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H163 #30 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8037
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 C1 #1 C8 15 1 1 0 105.669 107.397 -1.728 0.049 0.743
S2 C1 #1 H11 15 1 5 0 107.463 109.609 -2.146 0.059 0.576
S2 C1 #1 H12 15 1 5 0 111.632 109.609 2.023 0.051 0.576
C8 C1 #1 H11 1 1 5 0 110.245 110.549 -0.304 0.001 0.636
C8 C1 #1 H12 1 1 5 0 113.075 110.549 2.526 0.087 0.636
H11 C1 #1 H12 5 1 5 0 108.603 108.836 -0.233 0.001 0.516
C1 S2 #2 C3 1 15 3 0 93.063 97.326 -4.263 0.543 1.325
S2 C3 #3 N4 15 3 40 0 110.314 117.388 -7.074 1.227 1.066
S2 C3 #3 N9 15 3 9 0 125.074 119.679 5.395 0.636 1.036
N4 C3 #3 N9 40 3 9 0 124.601 128.078 -3.477 0.229 0.844
C3 N4 #4 C5 3 40 1 0 120.750 118.319 2.431 0.128 1.007
C3 N4 #4 C8 3 40 1 0 116.382 118.319 -1.937 0.084 1.007
C5 N4 #4 C8 1 40 1 0 111.559 113.703 -2.144 0.109 1.064
N4 C5 #5 S6 40 1 15 0 104.894 111.005 -6.111 0.981 1.149
N4 C5 #5 C11 40 1 64 0 115.579 116.376 -0.797 0.014 1.000
N4 C5 #5 H5 40 1 5 0 111.716 109.870 1.846 0.053 0.719
S6 C5 #5 C11 15 1 64 0 109.320 110.703 -1.383 0.045 1.059
S6 C5 #5 H5 15 1 5 0 106.051 109.609 -3.558 0.164 0.576
C11 C5 #5 H5 64 1 5 0 108.787 110.457 -1.670 0.038 0.622
C5 S6 #6 C7 1 15 1 0 94.028 97.335 -3.307 0.406 1.654
S6 C7 #7 C8 15 1 1 0 104.483 107.397 -2.914 0.141 0.743
S6 C7 #7 H71 15 1 5 0 108.269 109.609 -1.340 0.023 0.576
S6 C7 #7 H72 15 1 5 0 111.199 109.609 1.590 0.032 0.576
C8 C7 #7 H71 1 1 5 0 112.384 110.549 1.835 0.046 0.636
C8 C7 #7 H72 1 1 5 0 111.904 110.549 1.355 0.025 0.636
H71 C7 #7 H72 5 1 5 0 108.529 108.836 -0.307 0.001 0.516
C1 C8 #8 N4 1 1 40 0 107.310 108.678 -1.368 0.047 1.130
C1 C8 #8 C7 1 1 1 0 114.193 109.608 4.585 0.380 0.851
C1 C8 #8 H8 1 1 5 0 108.796 110.549 -1.753 0.043 0.636
N4 C8 #8 C7 40 1 1 0 106.589 108.678 -2.089 0.110 1.130
N4 C8 #8 H8 40 1 5 0 110.662 109.870 0.792 0.010 0.719
C7 C8 #8 H8 1 1 5 0 109.260 110.549 -1.289 0.023 0.636
C3 N9 #9 C10 3 9 1 0 119.988 106.409 13.579 3.213 0.878
N9 C10 #10 H101 9 1 5 0 108.733 109.894 -1.161 0.022 0.733
N9 C10 #10 H102 9 1 5 0 111.782 109.894 1.888 0.057 0.733
N9 C10 #10 H103 9 1 5 0 111.859 109.894 1.965 0.061 0.733
H101 C10 #10 H102 5 1 5 0 107.007 108.836 -1.829 0.038 0.516
H101 C10 #10 H103 5 1 5 0 106.979 108.836 -1.857 0.040 0.516
H102 C10 #10 H103 5 1 5 0 110.233 108.836 1.397 0.022 0.516
C5 C11 #11 C12 1 64 63 0 128.703 128.041 0.662 0.007 0.776
C5 C11 #11 N15 1 64 66 0 121.641 120.685 0.956 0.019 0.952
C12 C11 #11 N15 63 64 66 0 109.646 111.621 -1.975 0.090 1.038
C11 C12 #12 N13 64 63 39 0 105.139 107.255 -2.116 0.081 0.813
C11 C12 #12 C16 64 63 1 0 131.727 131.378 0.349 0.002 0.737
N13 C12 #12 C16 39 63 1 0 123.133 121.832 1.301 0.034 0.935
C12 N13 #13 C14 63 39 63 0 107.905 109.599 -1.694 0.073 1.152
C12 N13 #13 H13 63 39 23 0 126.441 127.770 -1.329 0.022 0.551
C14 N13 #13 H13 63 39 23 0 125.652 127.770 -2.118 0.055 0.551
N13 C14 #14 N15 39 63 66 0 111.562 110.865 0.697 0.011 1.012
N13 C14 #14 H14 39 63 5 0 122.499 121.127 1.372 0.025 0.617
N15 C14 #14 H14 66 63 5 0 125.939 125.134 0.805 0.009 0.643
C11 N15 #15 C14 64 66 63 0 105.745 103.779 1.966 0.101 1.206
C12 C16 #16 H161 63 1 5 0 110.375 110.467 -0.092 0.000 0.621
C12 C16 #16 H162 63 1 5 0 111.635 110.467 1.168 0.018 0.621
C12 C16 #16 H163 63 1 5 0 110.366 110.467 -0.101 0.000 0.621
H161 C16 #16 H162 5 1 5 0 108.007 108.836 -0.829 0.008 0.516
H161 C16 #16 H163 5 1 5 0 108.336 108.836 -0.500 0.003 0.516
H162 C16 #16 H163 5 1 5 0 108.012 108.836 -0.824 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 9.8052
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 C1 #1 C8 15 1 1 0 105.669 -1.728 0.013 -0.012 0.217
C8 C1 #1 S2 1 1 15 0 105.669 -1.728 0.016 -0.010 0.139
S2 C1 #1 H11 15 1 5 0 107.463 -2.146 0.013 -0.018 0.255
H11 C1 #1 S2 5 1 15 0 107.463 -2.146 0.002 0.000 0.018
S2 C1 #1 H12 15 1 5 0 111.632 2.023 0.013 0.016 0.255
H12 C1 #1 S2 5 1 15 0 111.632 2.023 0.001 0.000 0.018
C8 C1 #1 H11 1 1 5 0 110.245 -0.304 0.016 -0.003 0.227
H11 C1 #1 C8 5 1 1 0 110.245 -0.304 0.002 0.000 0.070
C8 C1 #1 H12 1 1 5 0 113.075 2.526 0.016 0.023 0.227
H12 C1 #1 C8 5 1 1 0 113.075 2.526 0.001 0.000 0.070
H11 C1 #1 H12 5 1 5 0 108.603 -0.233 0.002 0.000 0.115
H12 C1 #1 H11 5 1 5 0 108.603 -0.233 0.001 0.000 0.115
C1 S2 #2 C3 1 15 3 0 93.063 -4.263 0.013 -0.041 0.300
C3 S2 #2 C1 3 15 1 0 93.063 -4.263 0.019 -0.059 0.300
S2 C3 #3 N4 15 3 40 0 110.314 -7.074 0.019 -0.165 0.500
N4 C3 #3 S2 40 3 15 0 110.314 -7.074 -0.001 0.004 0.300
S2 C3 #3 N9 15 3 9 0 125.074 5.395 0.019 0.125 0.500
N9 C3 #3 S2 9 3 15 0 125.074 5.395 -0.006 -0.024 0.300
N4 C3 #3 N9 40 3 9 0 124.601 -3.477 -0.001 0.002 0.260
N9 C3 #3 N4 9 3 40 0 124.601 -3.477 -0.006 0.035 0.680
C3 N4 #4 C5 3 40 1 0 120.750 2.431 -0.001 -0.002 0.300
C5 N4 #4 C3 1 40 3 0 120.750 2.431 0.014 0.025 0.300
C3 N4 #4 C8 3 40 1 0 116.382 -1.937 -0.001 0.001 0.300
C8 N4 #4 C3 1 40 3 0 116.382 -1.937 0.014 -0.021 0.300
C5 N4 #4 C8 1 40 1 0 111.559 -2.144 0.014 -0.022 0.300
C8 N4 #4 C5 1 40 1 0 111.559 -2.144 0.014 -0.023 0.300
N4 C5 #5 S6 40 1 15 0 104.894 -6.111 0.014 -0.063 0.300
S6 C5 #5 N4 15 1 40 0 104.894 -6.111 0.049 -0.373 0.500
N4 C5 #5 C11 40 1 64 0 115.579 -0.797 0.014 -0.008 0.300
C11 C5 #5 N4 64 1 40 0 115.579 -0.797 0.045 -0.027 0.300
N4 C5 #5 H5 40 1 5 0 111.716 1.846 0.014 0.021 0.335
H5 C5 #5 N4 5 1 40 0 111.716 1.846 0.002 0.000 0.023
S6 C5 #5 C11 15 1 64 0 109.320 -1.383 0.049 -0.084 0.500
C11 C5 #5 S6 64 1 15 0 109.320 -1.383 0.045 -0.047 0.300
S6 C5 #5 H5 15 1 5 0 106.051 -3.558 0.049 -0.111 0.255
H5 C5 #5 S6 5 1 15 0 106.051 -3.558 0.002 0.000 0.018
C11 C5 #5 H5 64 1 5 0 108.787 -1.670 0.045 -0.057 0.300
H5 C5 #5 C11 5 1 64 0 108.787 -1.670 0.002 -0.001 0.100
C5 S6 #6 C7 1 15 1 0 94.028 -3.307 0.049 -0.050 0.125
C7 S6 #6 C5 1 15 1 0 94.028 -3.307 0.009 -0.010 0.125
S6 C7 #7 C8 15 1 1 0 104.483 -2.914 0.009 -0.015 0.217
C8 C7 #7 S6 1 1 15 0 104.483 -2.914 0.020 -0.020 0.139
S6 C7 #7 H71 15 1 5 0 108.269 -1.340 0.009 -0.008 0.255
H71 C7 #7 S6 5 1 15 0 108.269 -1.340 0.002 0.000 0.018
S6 C7 #7 H72 15 1 5 0 111.199 1.590 0.009 0.009 0.255
H72 C7 #7 S6 5 1 15 0 111.199 1.590 0.001 0.000 0.018
C8 C7 #7 H71 1 1 5 0 112.384 1.835 0.020 0.021 0.227
H71 C7 #7 C8 5 1 1 0 112.384 1.835 0.002 0.001 0.070
C8 C7 #7 H72 1 1 5 0 111.904 1.355 0.020 0.015 0.227
H72 C7 #7 C8 5 1 1 0 111.904 1.355 0.001 0.000 0.070
H71 C7 #7 H72 5 1 5 0 108.529 -0.307 0.002 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.529 -0.307 0.001 0.000 0.115
C1 C8 #8 N4 1 1 40 0 107.310 -1.368 0.016 -0.016 0.300
N4 C8 #8 C1 40 1 1 0 107.310 -1.368 0.014 -0.015 0.300
C1 C8 #8 C7 1 1 1 0 114.193 4.585 0.016 0.038 0.206
C7 C8 #8 C1 1 1 1 0 114.193 4.585 0.020 0.047 0.206
C1 C8 #8 H8 1 1 5 0 108.796 -1.753 0.016 -0.016 0.227
H8 C8 #8 C1 5 1 1 0 108.796 -1.753 0.005 -0.001 0.070
N4 C8 #8 C7 40 1 1 0 106.589 -2.089 0.014 -0.022 0.300
C7 C8 #8 N4 1 1 40 0 106.589 -2.089 0.020 -0.031 0.300
N4 C8 #8 H8 40 1 5 0 110.662 0.792 0.014 0.009 0.335
H8 C8 #8 N4 5 1 40 0 110.662 0.792 0.005 0.000 0.023
C7 C8 #8 H8 1 1 5 0 109.260 -1.289 0.020 -0.015 0.227
H8 C8 #8 C7 5 1 1 0 109.260 -1.289 0.005 -0.001 0.070
C3 N9 #9 C10 3 9 1 0 119.988 13.579 -0.006 -0.117 0.580
C10 N9 #9 C3 1 9 3 0 119.988 13.579 -0.004 -0.044 0.326
N9 C10 #10 H101 9 1 5 0 108.733 -1.161 -0.004 0.005 0.418
H101 C10 #10 N9 5 1 9 0 108.733 -1.161 0.002 0.000 0.040
N9 C10 #10 H102 9 1 5 0 111.782 1.888 -0.004 -0.008 0.418
H102 C10 #10 N9 5 1 9 0 111.782 1.888 0.002 0.000 0.040
N9 C10 #10 H103 9 1 5 0 111.859 1.965 -0.004 -0.008 0.418
H103 C10 #10 N9 5 1 9 0 111.859 1.965 0.002 0.000 0.040
H101 C10 #10 H102 5 1 5 0 107.007 -1.829 0.002 -0.001 0.115
H102 C10 #10 H101 5 1 5 0 107.007 -1.829 0.002 -0.001 0.115
H101 C10 #10 H103 5 1 5 0 106.979 -1.857 0.002 -0.001 0.115
H103 C10 #10 H101 5 1 5 0 106.979 -1.857 0.002 -0.001 0.115
H102 C10 #10 H103 5 1 5 0 110.233 1.397 0.002 0.001 0.115
H103 C10 #10 H102 5 1 5 0 110.233 1.397 0.002 0.001 0.115
C5 C11 #11 C12 1 64 63 0 128.703 0.662 0.045 0.023 0.300
C12 C11 #11 C5 63 64 1 0 128.703 0.662 0.010 0.005 0.300
C5 C11 #11 N15 1 64 66 0 121.641 0.956 0.045 0.033 0.300
N15 C11 #11 C5 66 64 1 0 121.641 0.956 0.021 0.015 0.300
C12 C11 #11 N15 63 64 66 0 109.646 -1.975 0.010 -0.008 0.171
N15 C11 #11 C12 66 64 63 0 109.646 -1.975 0.021 -0.008 0.078
C11 C12 #12 N13 64 63 39 0 105.139 -2.116 0.010 -0.022 0.409
N13 C12 #12 C11 39 63 64 0 105.139 -2.116 0.008 -0.018 0.422
C11 C12 #12 C16 64 63 1 0 131.727 0.349 0.010 0.003 0.300
C16 C12 #12 C11 1 63 64 0 131.727 0.349 0.009 0.002 0.300
N13 C12 #12 C16 39 63 1 0 123.133 1.301 0.008 0.008 0.300
C16 C12 #12 N13 1 63 39 0 123.133 1.301 0.009 0.009 0.300
C12 N13 #13 C14 63 39 63 0 107.905 -1.694 0.008 -0.016 0.469
C14 N13 #13 C12 63 39 63 0 107.905 -1.694 0.000 0.000 0.469
C12 N13 #13 H13 63 39 23 0 126.441 -1.329 0.008 -0.011 0.422
H13 N13 #13 C12 23 39 63 0 126.441 -1.329 -0.001 -0.001 -0.131
C14 N13 #13 H13 63 39 23 0 125.652 -2.118 0.000 0.000 0.422
H13 N13 #13 C14 23 39 63 0 125.652 -2.118 -0.001 -0.001 -0.131
N13 C14 #14 N15 39 63 66 0 111.562 0.697 0.000 0.000 0.436
N15 C14 #14 N13 66 63 39 0 111.562 0.697 -0.002 -0.002 0.525
N13 C14 #14 H14 39 63 5 0 122.499 1.372 0.000 0.000 0.654
H14 C14 #14 N13 5 63 39 0 122.499 1.372 0.002 0.000 0.009
N15 C14 #14 H14 66 63 5 0 125.939 0.805 -0.002 -0.002 0.464
H14 C14 #14 N15 5 63 66 0 125.939 0.805 0.002 0.000 0.110
C11 N15 #15 C14 64 66 63 0 105.745 1.966 0.021 -0.018 -0.173
C14 N15 #15 C11 63 66 64 0 105.745 1.966 -0.002 -0.002 0.213
C12 C16 #16 H161 63 1 5 0 110.375 -0.092 0.009 -0.001 0.300
H161 C16 #16 C12 5 1 63 0 110.375 -0.092 0.002 0.000 0.100
C12 C16 #16 H162 63 1 5 0 111.635 1.168 0.009 0.008 0.300
H162 C16 #16 C12 5 1 63 0 111.635 1.168 0.002 0.000 0.100
C12 C16 #16 H163 63 1 5 0 110.366 -0.101 0.009 -0.001 0.300
H163 C16 #16 C12 5 1 63 0 110.366 -0.101 0.002 0.000 0.100
H161 C16 #16 H162 5 1 5 0 108.007 -0.829 0.002 0.000 0.115
H162 C16 #16 H161 5 1 5 0 108.007 -0.829 0.002 0.000 0.115
H161 C16 #16 H163 5 1 5 0 108.336 -0.500 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 108.336 -0.500 0.002 0.000 0.115
H162 C16 #16 H163 5 1 5 0 108.012 -0.824 0.002 0.000 0.115
H163 C16 #16 H162 5 1 5 0 108.012 -0.824 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.1758
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 C3 N4 N9 #9 15 3 40 9 0.936 0.002 0.130
S2 C3 N9 N4 #4 15 3 9 40 -1.072 0.003 0.130
N4 C3 N9 S2 #2 40 3 9 15 1.066 0.003 0.130
C3 N4 C5 C8 #8 3 40 1 1 -34.682 -0.132 -0.005
C3 N4 C8 C5 #5 3 40 1 1 33.085 -0.120 -0.005
C5 N4 C8 C3 #3 1 40 1 3 -31.723 -0.110 -0.005
C5 C11 C12 N15 #15 1 64 63 66 1.051 0.001 0.040
C5 C11 N15 C12 #12 1 64 66 63 -0.963 0.001 0.040
C12 C11 N15 C5 #5 63 64 66 1 0.871 0.001 0.040
C11 C12 N13 C16 #16 64 63 39 1 -0.272 0.000 0.050
C11 C12 C16 N13 #13 64 63 1 39 0.352 0.000 0.050
N13 C12 C16 C11 #11 39 63 1 64 -0.313 0.000 0.050
C12 N13 C14 H13 #26 63 39 63 23 -0.328 0.000 -0.014
C12 N13 H13 C14 #14 63 39 23 63 0.388 0.000 -0.014
C14 N13 H13 C12 #12 63 39 23 63 -0.384 0.000 -0.014
N13 C14 N15 H14 #27 39 63 66 5 -0.088 0.000 0.068
N13 C14 H14 N15 #15 39 63 5 66 0.097 0.000 0.068
N15 C14 H14 N13 #13 66 63 5 39 -0.101 0.000 0.068
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3504
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 S2 #2 C3 #3 N4 1 15 3 40 5 -5.971 0.015 0.000 1.423 0.000
C1 S2 #2 C3 #3 N9 1 15 3 9 0 175.173 0.010 0.000 1.423 0.000
C1 C8 #8 N4 #4 C3 1 1 40 3 5 25.800 0.181 0.000 0.000 0.297
C1 C8 #8 N4 #4 C5 1 1 40 1 0 169.859 0.017 0.000 0.000 0.250
C1 C8 #8 C7 #7 S6 1 1 1 15 0 -156.970 0.078 -0.714 0.698 0.000
C1 C8 #8 C7 #7 H71 1 1 1 5 0 -39.807 0.374 0.639 -0.630 0.264
C1 C8 #8 C7 #7 H72 1 1 1 5 0 82.607 -0.177 0.639 -0.630 0.264
S2 C1 #1 C8 #8 N4 15 1 1 40 5 -27.433 0.869 0.200 -0.800 1.500
S2 C1 #1 C8 #8 C7 15 1 1 1 0 90.462 0.344 -0.714 0.698 0.000
S2 C1 #1 C8 #8 H8 15 1 1 5 0 -147.201 0.112 1.142 -0.644 0.367
S2 C3 #3 N4 #4 C5 15 3 40 1 0 -151.437 0.892 0.000 3.900 0.000
S2 C3 #3 N4 #4 C8 15 3 40 1 5 -10.870 0.128 0.000 3.600 0.000
S2 C3 #3 N9 #9 C10 15 3 9 1 0 -1.127 0.006 0.000 16.000 0.000
C3 S2 #2 C1 #1 C8 3 15 1 1 5 19.450 0.256 0.000 0.000 0.336
C3 S2 #2 C1 #1 H11 3 15 1 5 0 -98.261 0.284 0.000 0.000 0.400
C3 S2 #2 C1 #1 H12 3 15 1 5 0 142.759 0.274 0.000 0.000 0.400
C3 N4 #4 C5 #5 S6 3 40 1 15 0 110.925 0.236 0.000 0.000 0.250
C3 N4 #4 C5 #5 C11 3 40 1 64 0 -128.622 0.237 0.000 0.000 0.250
C3 N4 #4 C5 #5 H5 3 40 1 5 0 -3.525 0.248 0.000 0.000 0.250
C3 N4 #4 C8 #8 C7 3 40 1 1 0 -96.934 0.169 0.000 0.000 0.250
C3 N4 #4 C8 #8 H8 3 40 1 5 0 144.369 0.161 0.000 0.000 0.250
C3 N9 #9 C10 #10 H101 3 9 1 5 0 -179.134 0.000 0.204 -0.335 -0.352
C3 N9 #9 C10 #10 H102 3 9 1 5 0 62.955 -0.119 0.204 -0.335 -0.352
C3 N9 #9 C10 #10 H103 3 9 1 5 0 -61.210 -0.107 0.204 -0.335 -0.352
N4 C3 #3 N9 #9 C10 40 3 9 1 0 -179.824 0.000 -0.758 18.216 -0.188
N4 C5 #5 S6 #6 C7 40 1 15 1 5 6.082 0.328 0.000 0.000 0.336
N4 C5 #5 C11 #11 C12 40 1 64 63 0 126.524 0.000 0.000 0.000 0.000
N4 C5 #5 C11 #11 N15 40 1 64 66 0 -52.241 0.000 0.000 0.000 0.000
N4 C8 #8 C1 #1 H11 40 1 1 5 0 88.394 0.137 0.000 0.000 0.300
N4 C8 #8 C1 #1 H12 40 1 1 5 0 -149.822 0.151 0.000 0.000 0.300
N4 C8 #8 C7 #7 S6 40 1 1 15 5 -38.663 0.287 0.200 -0.800 1.500
N4 C8 #8 C7 #7 H71 40 1 1 5 0 78.500 0.065 0.000 0.000 0.300
N4 C8 #8 C7 #7 H72 40 1 1 5 0 -159.087 0.081 0.000 0.000 0.300
C5 N4 #4 C3 #3 N9 1 40 3 9 0 27.426 0.827 0.000 3.900 0.000
C5 N4 #4 C8 #8 C7 1 40 1 1 5 47.126 0.032 0.000 0.000 0.297
C5 N4 #4 C8 #8 H8 1 40 1 5 0 -71.571 0.022 0.000 0.000 0.250
C5 S6 #6 C7 #7 C8 1 15 1 1 5 18.387 0.264 0.000 0.000 0.336
C5 S6 #6 C7 #7 H71 1 15 1 5 0 -101.577 0.586 1.143 -0.231 0.447
C5 S6 #6 C7 #7 H72 1 15 1 5 0 139.280 0.383 1.143 -0.231 0.447
C5 C11 #11 C12 #12 N13 1 64 63 39 0 -179.364 0.001 0.000 7.000 0.000
C5 C11 #11 C12 #12 C16 1 64 63 1 0 0.271 0.000 0.000 7.000 0.000
C5 C11 #11 N15 #15 C14 1 64 66 63 0 179.439 0.001 0.000 7.000 0.000
S6 C5 #5 N4 #4 C8 15 1 40 1 5 -31.353 0.138 0.000 0.000 0.297
S6 C5 #5 C11 #11 C12 15 1 64 63 0 -115.457 0.000 0.000 0.000 0.000
S6 C5 #5 C11 #11 N15 15 1 64 66 0 65.778 0.000 0.000 0.000 0.000
S6 C7 #7 C8 #8 H8 15 1 1 5 0 80.947 0.133 1.142 -0.644 0.367
C7 S6 #6 C5 #5 C11 1 15 1 64 0 -118.436 0.399 0.000 0.000 0.400
C7 S6 #6 C5 #5 H5 1 15 1 5 0 124.436 0.532 1.143 -0.231 0.447
C7 C8 #8 C1 #1 H11 1 1 1 5 0 -153.711 0.016 0.639 -0.630 0.264
C7 C8 #8 C1 #1 H12 1 1 1 5 0 -31.927 0.533 0.639 -0.630 0.264
C8 N4 #4 C3 #3 N9 1 40 3 9 0 167.993 0.169 0.000 3.900 0.000
C8 N4 #4 C5 #5 C11 1 40 1 64 0 89.100 0.119 0.000 0.000 0.250
C8 N4 #4 C5 #5 H5 1 40 1 5 0 -145.803 0.152 0.000 0.000 0.250
C11 C12 #12 N13 #13 C14 64 63 39 63 0 0.316 0.000 0.000 4.000 0.000
C11 C12 #12 N13 #13 H13 64 63 39 23 0 179.908 0.000 0.000 4.000 0.000
C11 C12 #12 C16 #16 H161 64 63 1 5 0 -59.351 0.000 0.000 0.000 0.000
C11 C12 #12 C16 #16 H162 64 63 1 5 0 -179.489 0.000 0.000 0.000 0.000
C11 C12 #12 C16 #16 H163 64 63 1 5 0 60.373 0.000 0.000 0.000 0.000
C11 N15 #15 C14 #14 N13 64 66 63 39 0 -0.260 0.000 0.000 7.000 0.000
C11 N15 #15 C14 #14 H14 64 66 63 5 0 179.849 0.000 0.000 7.000 0.000
C12 C11 #11 C5 #5 H5 63 64 1 5 0 -0.069 0.000 0.000 0.000 0.000
C12 C11 #11 N15 #15 C14 63 64 66 63 0 0.462 0.000 0.000 7.000 0.000
C12 N13 #13 C14 #14 N15 63 39 63 66 0 -0.037 0.000 0.000 4.000 0.000
C12 N13 #13 C14 #14 H14 63 39 63 5 0 179.859 0.000 0.000 4.000 0.000
N13 C12 #12 C11 #11 N15 39 63 64 66 0 -0.480 0.000 0.000 7.000 0.000
N13 C12 #12 C16 #16 H161 39 63 1 5 0 120.229 0.000 0.000 0.000 0.000
N13 C12 #12 C16 #16 H162 39 63 1 5 0 0.091 0.000 0.000 0.000 0.000
N13 C12 #12 C16 #16 H163 39 63 1 5 0 -120.047 0.000 0.000 0.000 0.000
C14 N13 #13 C12 #12 C16 63 39 63 1 0 -179.359 0.000 0.000 4.000 0.000
N15 C11 #11 C5 #5 H5 66 64 1 5 0 -178.834 0.000 0.000 0.000 0.000
N15 C11 #11 C12 #12 C16 66 64 63 1 0 179.155 0.002 0.000 7.000 0.000
N15 C14 #14 N13 #13 H13 66 63 39 23 0 -179.633 0.000 0.000 4.000 0.000
C16 C12 #12 N13 #13 H13 1 63 39 23 0 0.233 0.000 0.000 4.000 0.000
H11 C1 #1 C8 #8 H8 5 1 1 5 0 -31.374 0.033 0.284 -1.386 0.314
H12 C1 #1 C8 #8 H8 5 1 1 5 0 90.410 -1.085 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H8 5 1 1 5 0 -161.890 -0.061 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H8 5 1 1 5 0 -39.477 -0.226 0.284 -1.386 0.314
H13 N13 #13 C14 #14 H14 23 39 63 5 0 0.263 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.5127
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-35.799 10.634 36.966 -26.332 -46.213 -0.220
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C1 #1 3.722 -0.058 0.138 -0.196 11.848 3.938 0.068
C5 #5 S2 #2 3.926 -0.103 0.282 -0.386 -18.128 4.180 0.128
S6 #6 C1 #1 4.038 -0.122 0.199 -0.321 -6.446 4.180 0.128
S6 #6 S2 #2 4.580 -0.248 0.146 -0.394 12.240 4.369 0.268
S6 #6 C3 #3 3.612 0.133 0.821 -0.688 -20.052 4.198 0.129
C7 #7 S2 #2 3.467 0.377 1.241 -0.864 -6.043 4.180 0.128
C7 #7 C3 #3 3.218 0.305 0.827 -0.522 11.236 3.961 0.068
N9 #9 C1 #1 3.869 -0.069 0.069 -0.138 -10.173 3.867 0.069
N9 #9 C5 #5 2.903 1.064 1.950 -0.887 -45.786 3.867 0.069
N9 #9 S6 #6 4.250 -0.121 0.086 -0.208 24.726 4.127 0.126
N9 #9 C7 #7 4.263 -0.054 0.020 -0.073 -12.325 3.867 0.069
N9 #9 C8 #8 3.617 -0.054 0.161 -0.215 -17.450 3.867 0.069
C10 #10 S2 #2 3.032 3.030 5.075 -2.044 -7.376 4.180 0.128
C10 #10 N4 #4 3.670 -0.055 0.157 -0.213 -12.981 3.914 0.070
C10 #10 C5 #5 4.336 -0.053 0.019 -0.072 14.531 3.938 0.068
C11 #11 C1 #1 4.622 -0.045 0.013 -0.058 0.755 4.075 0.067
C11 #11 S2 #2 5.090 -0.072 0.014 -0.086 -1.107 4.286 0.134
C11 #11 C3 #3 3.629 0.005 0.299 -0.294 2.005 4.095 0.067
C11 #11 C7 #7 3.734 -0.036 0.199 -0.235 0.699 4.075 0.067
C11 #11 C8 #8 3.267 0.381 0.939 -0.558 1.280 4.075 0.067
C11 #11 N9 #9 3.979 -0.066 0.074 -0.141 -2.650 4.015 0.066
C12 #12 C3 #3 4.582 -0.049 0.015 -0.064 -15.239 4.095 0.067
C12 #12 N4 #4 3.698 -0.032 0.215 -0.248 17.369 4.055 0.068
C12 #12 S6 #6 3.851 -0.030 0.508 -0.537 9.739 4.286 0.134
C12 #12 C8 #8 4.624 -0.045 0.013 -0.058 -8.696 4.075 0.067
C12 #12 N9 #9 4.594 -0.043 0.011 -0.055 16.503 4.015 0.066
N13 #13 C5 #5 3.678 -0.049 0.178 -0.227 1.730 3.961 0.070
N13 #13 S6 #6 4.720 -0.094 0.029 -0.123 -1.063 4.198 0.133
C14 #14 N4 #4 4.261 -0.062 0.036 -0.098 -2.216 4.055 0.068
C14 #14 C5 #5 3.600 0.011 0.309 -0.298 1.943 4.075 0.067
C14 #14 S6 #6 4.422 -0.129 0.089 -0.218 -1.247 4.286 0.134
C14 #14 C8 #8 4.592 -0.047 0.014 -0.061 0.964 4.075 0.067
N15 #15 C3 #3 4.358 -0.044 0.012 -0.056 -27.297 3.823 0.067
N15 #15 N4 #4 3.079 0.280 0.801 -0.521 35.461 3.767 0.070
N15 #15 S6 #6 3.305 0.547 1.463 -0.916 19.305 4.075 0.118
N15 #15 C7 #7 3.905 -0.065 0.047 -0.112 -10.917 3.795 0.067
N15 #15 C8 #8 3.298 0.044 0.380 -0.336 -20.693 3.795 0.067
C16 #16 N4 #4 4.454 -0.047 0.013 -0.060 -10.460 3.914 0.070
C16 #16 C5 #5 3.320 0.134 0.545 -0.411 10.378 3.938 0.068
C16 #16 S6 #6 4.570 -0.103 0.040 -0.143 -5.952 4.180 0.128
C16 #16 C14 #14 3.633 -0.004 0.277 -0.281 0.444 4.075 0.067
C16 #16 N15 #15 3.726 -0.067 0.085 -0.152 -6.711 3.795 0.067
H11 #17 C3 #3 3.123 0.029 0.176 -0.147 0.000 3.633 0.027
H11 #17 N4 #4 2.895 0.133 0.362 -0.229 0.000 3.563 0.030
H11 #17 C7 #7 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028
H12 #18 C3 #3 3.516 -0.026 0.042 -0.068 0.000 3.633 0.027
H12 #18 N4 #4 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030
H12 #18 C7 #7 2.688 0.462 0.834 -0.372 0.000 3.599 0.028
H5 #19 S2 #2 4.217 -0.038 0.018 -0.056 0.000 3.929 0.044
H5 #19 C3 #3 2.571 0.862 1.374 -0.512 0.000 3.633 0.027
H5 #19 C7 #7 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028
H5 #19 C8 #8 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H5 #19 N9 #9 2.516 0.789 1.305 -0.516 0.000 3.489 0.031
H5 #19 C10 #10 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028
H5 #19 C12 #12 2.735 0.623 1.031 -0.407 0.000 3.793 0.025
H5 #19 N15 #15 3.416 -0.033 0.028 -0.061 0.000 3.368 0.034
H5 #19 C16 #16 2.908 0.140 0.364 -0.224 0.000 3.599 0.028
H71 #20 C1 #1 2.720 0.396 0.740 -0.345 0.000 3.599 0.028
H71 #20 S2 #2 3.174 0.223 0.579 -0.356 0.000 3.929 0.044
H71 #20 C3 #3 3.200 0.007 0.132 -0.125 0.000 3.633 0.027
H71 #20 N4 #4 2.828 0.203 0.469 -0.266 0.000 3.563 0.030
H71 #20 C5 #5 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028
H71 #20 H12 #18 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022
H72 #21 C1 #1 3.026 0.060 0.233 -0.174 0.000 3.599 0.028
H72 #21 S2 #2 4.265 -0.037 0.015 -0.052 0.000 3.929 0.044
H72 #21 N4 #4 3.343 -0.024 0.066 -0.090 0.000 3.563 0.030
H72 #21 C5 #5 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028
H72 #21 H12 #18 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022
H8 #22 S2 #2 3.579 -0.021 0.143 -0.164 0.000 3.929 0.044
H8 #22 C3 #3 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027
H8 #22 C5 #5 2.775 0.299 0.602 -0.303 0.000 3.599 0.028
H8 #22 S6 #6 3.013 0.512 1.009 -0.497 0.000 3.929 0.044
H8 #22 C11 #11 3.107 0.094 0.274 -0.180 0.000 3.793 0.025
H8 #22 C14 #14 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025
H8 #22 N15 #15 2.682 0.216 0.510 -0.294 0.000 3.368 0.034
H8 #22 H11 #17 2.325 0.183 0.394 -0.211 0.000 2.970 0.022
H8 #22 H12 #18 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022
H8 #22 H71 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H8 #22 H72 #21 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H101 #23 S2 #2 4.119 -0.041 0.024 -0.065 0.000 3.929 0.044
H101 #23 C3 #3 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027
H102 #24 S2 #2 2.988 0.575 1.100 -0.525 0.000 3.929 0.044
H102 #24 C3 #3 2.739 0.399 0.741 -0.342 0.000 3.633 0.027
H103 #25 S2 #2 2.981 0.594 1.126 -0.532 0.000 3.929 0.044
H103 #25 C3 #3 2.729 0.419 0.769 -0.350 0.000 3.633 0.027
H13 #26 C11 #11 3.175 -0.023 0.075 -0.098 0.963 3.403 0.031
H13 #26 C16 #16 2.814 0.036 0.214 -0.178 4.227 3.276 0.033
H14 #27 C11 #11 3.209 0.044 0.190 -0.146 0.530 3.793 0.025
H14 #27 C12 #12 3.244 0.032 0.168 -0.136 -3.761 3.793 0.025
H14 #27 H13 #26 2.536 -0.009 0.070 -0.079 3.900 2.792 0.021
H161 #28 C5 #5 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028
H161 #28 C11 #11 2.966 0.212 0.455 -0.242 0.000 3.793 0.025
H161 #28 N13 #13 3.221 0.002 0.126 -0.124 0.000 3.633 0.028
H161 #28 H5 #19 2.762 -0.015 0.054 -0.069 0.000 2.970 0.022
H162 #29 C11 #11 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025
H162 #29 N13 #13 2.637 0.666 1.117 -0.451 0.000 3.633 0.028
H162 #29 C14 #14 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025
H162 #29 H13 #26 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021
H163 #30 C5 #5 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H163 #30 S6 #6 4.253 -0.037 0.016 -0.053 0.000 3.929 0.044
H163 #30 C11 #11 2.971 0.206 0.446 -0.240 0.000 3.793 0.025
H163 #30 N13 #13 3.220 0.002 0.127 -0.125 0.000 3.633 0.028
H163 #30 H5 #19 2.782 -0.017 0.049 -0.066 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DARPOB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 75 SI1 #2 19 N1 #3 40 N2 #4 40
C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 3
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 1 C10 #14 1 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5
H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H61 #27 5 H63 #28 5
H71 #29 5 H72 #30 5 H81 #31 5 H82 #32 5
H83 #33 5 H91 #34 5 H92 #35 5 H101 #36 5
H102 #37 5 H103 #38 5 H1 #39 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 -P=C SI1 #2 SI N1 #3 NC=P N2 #4 NC=P
C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 C=P
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 CR C10 #14 CR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC
H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H61 #27 HC H63 #28 HC
H71 #29 HC H72 #30 HC H81 #31 HC H82 #32 HC
H83 #33 HC H91 #34 HC H92 #35 HC H101 #36 HC
H102 #37 HC H103 #38 HC H1 #39 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.596 SI1 #2 0.591 N1 #3 -0.788 N2 #4 -0.788
C1 #5 -0.081 C2 #6 -0.081 C3 #7 -0.081 C4 #8 0.347
C5 #9 0.369 C6 #10 0.369 C7 #11 0.369 C8 #12 0.000
C9 #13 0.369 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000
H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000
H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000
H102 #37 0.000 H103 #38 0.000 H1 #39 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 SI1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000
H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000
H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000
H102 #37 0.000 H103 #38 0.000 H1 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -56.15408
Bond Stretching 2.46128
Angle Bending 7.77621
Out-of-Plane Bending -0.62359
Stretch-Bend -1.70689
Bond Torsion
Rotatable Bonds 22.60885
Ring Bonds 0.00000
Total Torsion 22.60885
Nonbonded
vdW Repulsion 52.96122
vdW Attraction -37.03522
Net vdW 15.92600
Electrostatic -102.59594
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 SI1 #2 75 19 0 2.245 2.226 0.019 0.040 1.600
P1 #1 C4 #8 75 3 0 1.710 1.710 0.000 0.000 4.191
SI1 #2 C1 #5 19 1 0 1.891 1.830 0.061 0.690 2.866
SI1 #2 C2 #6 19 1 0 1.869 1.830 0.039 0.288 2.866
SI1 #2 C3 #7 19 1 0 1.868 1.830 0.038 0.272 2.866
N1 #3 C4 #8 40 3 0 1.379 1.370 0.009 0.036 6.110
N1 #3 C5 #9 40 1 0 1.467 1.446 0.021 0.144 4.922
N1 #3 C6 #10 40 1 0 1.469 1.446 0.023 0.171 4.922
N2 #4 C4 #8 40 3 0 1.387 1.370 0.017 0.125 6.110
N2 #4 C7 #11 40 1 0 1.475 1.446 0.029 0.285 4.922
N2 #4 C9 #13 40 1 0 1.475 1.446 0.029 0.275 4.922
C1 #5 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H13 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H23 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H31 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #7 H32 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H51 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H52 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H53 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H63 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H1 #39 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #11 C8 #12 1 1 0 1.521 1.508 0.013 0.050 4.258
C7 #11 H71 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #11 H72 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #12 H81 #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H82 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #12 H83 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #13 C10 #14 1 1 0 1.521 1.508 0.013 0.051 4.258
C9 #13 H91 #34 1 5 0 1.098 1.093 0.005 0.007 4.766
C9 #13 H92 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #14 H101 #36 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #14 H102 #37 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #14 H103 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.4613
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
SI1 P1 #1 C4 19 75 3 0 104.510 91.970 12.540 3.284 1.044
P1 SI1 #2 C1 75 19 1 0 106.217 111.633 -5.416 0.354 0.530
P1 SI1 #2 C2 75 19 1 0 112.140 111.633 0.507 0.003 0.530
P1 SI1 #2 C3 75 19 1 0 112.254 111.633 0.621 0.004 0.530
C1 SI1 #2 C2 1 19 1 0 107.623 113.339 -5.716 0.459 0.616
C1 SI1 #2 C3 1 19 1 0 107.629 113.339 -5.710 0.458 0.616
C2 SI1 #2 C3 1 19 1 0 110.665 113.339 -2.674 0.098 0.616
C4 N1 #3 C5 3 40 1 0 117.535 118.319 -0.784 0.014 1.007
C4 N1 #3 C6 3 40 1 0 116.845 118.319 -1.474 0.048 1.007
C5 N1 #3 C6 1 40 1 0 111.531 113.703 -2.172 0.112 1.064
C4 N2 #4 C7 3 40 1 0 118.847 118.319 0.528 0.006 1.007
C4 N2 #4 C9 3 40 1 0 118.319 118.319 0.000 0.000 1.007
C7 N2 #4 C9 1 40 1 0 116.806 113.703 3.103 0.220 1.064
SI1 C1 #5 H11 19 1 5 0 110.708 113.195 -2.487 0.062 0.450
SI1 C1 #5 H12 19 1 5 0 110.165 113.195 -3.030 0.092 0.450
SI1 C1 #5 H13 19 1 5 0 110.710 113.195 -2.485 0.062 0.450
H11 C1 #5 H12 5 1 5 0 108.287 108.836 -0.549 0.003 0.516
H11 C1 #5 H13 5 1 5 0 108.606 108.836 -0.230 0.001 0.516
H12 C1 #5 H13 5 1 5 0 108.287 108.836 -0.549 0.003 0.516
SI1 C2 #6 H21 19 1 5 0 111.635 113.195 -1.560 0.024 0.450
SI1 C2 #6 H22 19 1 5 0 111.144 113.195 -2.051 0.042 0.450
SI1 C2 #6 H23 19 1 5 0 110.341 113.195 -2.854 0.082 0.450
H21 C2 #6 H22 5 1 5 0 108.296 108.836 -0.540 0.003 0.516
H21 C2 #6 H23 5 1 5 0 107.430 108.836 -1.406 0.023 0.516
H22 C2 #6 H23 5 1 5 0 107.839 108.836 -0.997 0.011 0.516
SI1 C3 #7 H31 19 1 5 0 111.593 113.195 -1.602 0.026 0.450
SI1 C3 #7 H32 19 1 5 0 110.343 113.195 -2.852 0.082 0.450
SI1 C3 #7 H33 19 1 5 0 111.228 113.195 -1.967 0.039 0.450
H31 C3 #7 H32 5 1 5 0 107.352 108.836 -1.484 0.025 0.516
H31 C3 #7 H33 5 1 5 0 108.351 108.836 -0.485 0.003 0.516
H32 C3 #7 H33 5 1 5 0 107.814 108.836 -1.022 0.012 0.516
P1 C4 #8 N1 75 3 40 0 125.431 122.163 3.268 0.181 0.790
P1 C4 #8 N2 75 3 40 0 120.236 122.163 -1.927 0.065 0.790
N1 C4 #8 N2 40 3 40 0 114.308 117.002 -2.694 0.186 1.146
N1 C5 #9 H51 40 1 5 0 110.981 109.870 1.111 0.019 0.719
N1 C5 #9 H52 40 1 5 0 110.162 109.870 0.292 0.001 0.719
N1 C5 #9 H53 40 1 5 0 111.173 109.870 1.303 0.027 0.719
H51 C5 #9 H52 5 1 5 0 107.532 108.836 -1.304 0.019 0.516
H51 C5 #9 H53 5 1 5 0 108.509 108.836 -0.327 0.001 0.516
H52 C5 #9 H53 5 1 5 0 108.369 108.836 -0.467 0.002 0.516
N1 C6 #10 H61 40 1 5 0 110.612 109.870 0.742 0.009 0.719
N1 C6 #10 H63 40 1 5 0 110.256 109.870 0.386 0.002 0.719
N1 C6 #10 H1 40 1 5 0 111.314 109.870 1.444 0.033 0.719
H61 C6 #10 H63 5 1 5 0 107.402 108.836 -1.434 0.024 0.516
H61 C6 #10 H1 5 1 5 0 108.677 108.836 -0.159 0.000 0.516
H63 C6 #10 H1 5 1 5 0 108.467 108.836 -0.369 0.002 0.516
N2 C7 #11 C8 40 1 1 0 114.155 108.678 5.477 0.715 1.130
N2 C7 #11 H71 40 1 5 0 109.164 109.870 -0.706 0.008 0.719
N2 C7 #11 H72 40 1 5 0 109.915 109.870 0.045 0.000 0.719
C8 C7 #11 H71 1 1 5 0 109.475 110.549 -1.074 0.016 0.636
C8 C7 #11 H72 1 1 5 0 108.194 110.549 -2.355 0.079 0.636
H71 C7 #11 H72 5 1 5 0 105.585 108.836 -3.251 0.122 0.516
C7 C8 #12 H81 1 1 5 0 111.743 110.549 1.194 0.020 0.636
C7 C8 #12 H82 1 1 5 0 109.824 110.549 -0.725 0.007 0.636
C7 C8 #12 H83 1 1 5 0 111.874 110.549 1.325 0.024 0.636
H81 C8 #12 H82 5 1 5 0 107.296 108.836 -1.540 0.027 0.516
H81 C8 #12 H83 5 1 5 0 108.153 108.836 -0.683 0.005 0.516
H82 C8 #12 H83 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
N2 C9 #13 C10 40 1 1 0 111.673 108.678 2.995 0.218 1.130
N2 C9 #13 H91 40 1 5 0 109.427 109.870 -0.443 0.003 0.719
N2 C9 #13 H92 40 1 5 0 111.203 109.870 1.333 0.028 0.719
C10 C9 #13 H91 1 1 5 0 107.264 110.549 -3.285 0.154 0.636
C10 C9 #13 H92 1 1 5 0 110.477 110.549 -0.072 0.000 0.636
H91 C9 #13 H92 5 1 5 0 106.585 108.836 -2.251 0.058 0.516
C9 C10 #14 H101 1 1 5 0 111.642 110.549 1.093 0.017 0.636
C9 C10 #14 H102 1 1 5 0 110.128 110.549 -0.421 0.002 0.636
C9 C10 #14 H103 1 1 5 0 111.093 110.549 0.544 0.004 0.636
H101 C10 #14 H102 5 1 5 0 107.563 108.836 -1.273 0.018 0.516
H101 C10 #14 H103 5 1 5 0 108.059 108.836 -0.777 0.007 0.516
H102 C10 #14 H103 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7762
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
SI1 P1 #1 C4 19 75 3 0 104.510 12.540 0.019 0.150 0.250
C4 P1 #1 SI1 3 75 19 0 104.510 12.540 0.000 0.001 0.250
P1 SI1 #2 C1 75 19 1 0 106.217 -5.416 0.019 -0.065 0.250
C1 SI1 #2 P1 1 19 75 0 106.217 -5.416 0.061 -0.209 0.250
P1 SI1 #2 C2 75 19 1 0 112.140 0.507 0.019 0.006 0.250
C2 SI1 #2 P1 1 19 75 0 112.140 0.507 0.039 0.012 0.250
P1 SI1 #2 C3 75 19 1 0 112.254 0.621 0.019 0.007 0.250
C3 SI1 #2 P1 1 19 75 0 112.254 0.621 0.038 0.015 0.250
C1 SI1 #2 C2 1 19 1 0 107.623 -5.716 0.061 -0.265 0.300
C2 SI1 #2 C1 1 19 1 0 107.623 -5.716 0.039 -0.167 0.300
C1 SI1 #2 C3 1 19 1 0 107.629 -5.710 0.061 -0.264 0.300
C3 SI1 #2 C1 1 19 1 0 107.629 -5.710 0.038 -0.162 0.300
C2 SI1 #2 C3 1 19 1 0 110.665 -2.674 0.039 -0.078 0.300
C3 SI1 #2 C2 1 19 1 0 110.665 -2.674 0.038 -0.076 0.300
C4 N1 #3 C5 3 40 1 0 117.535 -0.784 0.009 -0.005 0.300
C5 N1 #3 C4 1 40 3 0 117.535 -0.784 0.021 -0.012 0.300
C4 N1 #3 C6 3 40 1 0 116.845 -1.474 0.009 -0.010 0.300
C6 N1 #3 C4 1 40 3 0 116.845 -1.474 0.023 -0.025 0.300
C5 N1 #3 C6 1 40 1 0 111.531 -2.172 0.021 -0.034 0.300
C6 N1 #3 C5 1 40 1 0 111.531 -2.172 0.023 -0.037 0.300
C4 N2 #4 C7 3 40 1 0 118.847 0.528 0.017 0.007 0.300
C7 N2 #4 C4 1 40 3 0 118.847 0.528 0.029 0.012 0.300
C4 N2 #4 C9 3 40 1 0 118.319 0.000 0.017 0.000 0.300
C9 N2 #4 C4 1 40 3 0 118.319 0.000 0.029 0.000 0.300
C7 N2 #4 C9 1 40 1 0 116.806 3.103 0.029 0.068 0.300
C9 N2 #4 C7 1 40 1 0 116.806 3.103 0.029 0.067 0.300
SI1 C1 #5 H11 19 1 5 0 110.708 -2.487 0.061 -0.134 0.350
H11 C1 #5 SI1 5 1 19 0 110.708 -2.487 0.001 0.000 0.050
SI1 C1 #5 H12 19 1 5 0 110.165 -3.030 0.061 -0.164 0.350
H12 C1 #5 SI1 5 1 19 0 110.165 -3.030 0.001 0.000 0.050
SI1 C1 #5 H13 19 1 5 0 110.710 -2.485 0.061 -0.134 0.350
H13 C1 #5 SI1 5 1 19 0 110.710 -2.485 0.001 0.000 0.050
H11 C1 #5 H12 5 1 5 0 108.287 -0.549 0.001 0.000 0.115
H12 C1 #5 H11 5 1 5 0 108.287 -0.549 0.001 0.000 0.115
H11 C1 #5 H13 5 1 5 0 108.606 -0.230 0.001 0.000 0.115
H13 C1 #5 H11 5 1 5 0 108.606 -0.230 0.001 0.000 0.115
H12 C1 #5 H13 5 1 5 0 108.287 -0.549 0.001 0.000 0.115
H13 C1 #5 H12 5 1 5 0 108.287 -0.549 0.001 0.000 0.115
SI1 C2 #6 H21 19 1 5 0 111.635 -1.560 0.039 -0.053 0.350
H21 C2 #6 SI1 5 1 19 0 111.635 -1.560 0.000 0.000 0.050
SI1 C2 #6 H22 19 1 5 0 111.144 -2.051 0.039 -0.070 0.350
H22 C2 #6 SI1 5 1 19 0 111.144 -2.051 0.001 0.000 0.050
SI1 C2 #6 H23 19 1 5 0 110.341 -2.854 0.039 -0.098 0.350
H23 C2 #6 SI1 5 1 19 0 110.341 -2.854 0.002 -0.001 0.050
H21 C2 #6 H22 5 1 5 0 108.296 -0.540 0.000 0.000 0.115
H22 C2 #6 H21 5 1 5 0 108.296 -0.540 0.001 0.000 0.115
H21 C2 #6 H23 5 1 5 0 107.430 -1.406 0.000 0.000 0.115
H23 C2 #6 H21 5 1 5 0 107.430 -1.406 0.002 -0.001 0.115
H22 C2 #6 H23 5 1 5 0 107.839 -0.997 0.001 0.000 0.115
H23 C2 #6 H22 5 1 5 0 107.839 -0.997 0.002 0.000 0.115
SI1 C3 #7 H31 19 1 5 0 111.593 -1.602 0.038 -0.053 0.350
H31 C3 #7 SI1 5 1 19 0 111.593 -1.602 -0.001 0.000 0.050
SI1 C3 #7 H32 19 1 5 0 110.343 -2.852 0.038 -0.095 0.350
H32 C3 #7 SI1 5 1 19 0 110.343 -2.852 0.002 -0.001 0.050
SI1 C3 #7 H33 19 1 5 0 111.228 -1.967 0.038 -0.065 0.350
H33 C3 #7 SI1 5 1 19 0 111.228 -1.967 0.001 0.000 0.050
H31 C3 #7 H32 5 1 5 0 107.352 -1.484 -0.001 0.000 0.115
H32 C3 #7 H31 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115
H31 C3 #7 H33 5 1 5 0 108.351 -0.485 -0.001 0.000 0.115
H33 C3 #7 H31 5 1 5 0 108.351 -0.485 0.001 0.000 0.115
H32 C3 #7 H33 5 1 5 0 107.814 -1.022 0.002 0.000 0.115
H33 C3 #7 H32 5 1 5 0 107.814 -1.022 0.001 0.000 0.115
P1 C4 #8 N1 75 3 40 0 125.431 3.268 0.000 0.001 0.500
N1 C4 #8 P1 40 3 75 0 125.431 3.268 0.009 0.022 0.300
P1 C4 #8 N2 75 3 40 0 120.236 -1.927 0.000 0.000 0.500
N2 C4 #8 P1 40 3 75 0 120.236 -1.927 0.017 -0.025 0.300
N1 C4 #8 N2 40 3 40 0 114.308 -2.694 0.009 -0.030 0.482
N2 C4 #8 N1 40 3 40 0 114.308 -2.694 0.017 -0.056 0.482
N1 C5 #9 H51 40 1 5 0 110.981 1.111 0.021 0.019 0.335
H51 C5 #9 N1 5 1 40 0 110.981 1.111 0.002 0.000 0.023
N1 C5 #9 H52 40 1 5 0 110.162 0.292 0.021 0.005 0.335
H52 C5 #9 N1 5 1 40 0 110.162 0.292 0.002 0.000 0.023
N1 C5 #9 H53 40 1 5 0 111.173 1.303 0.021 0.023 0.335
H53 C5 #9 N1 5 1 40 0 111.173 1.303 0.002 0.000 0.023
H51 C5 #9 H52 5 1 5 0 107.532 -1.304 0.002 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.532 -1.304 0.002 -0.001 0.115
H51 C5 #9 H53 5 1 5 0 108.509 -0.327 0.002 0.000 0.115
H53 C5 #9 H51 5 1 5 0 108.509 -0.327 0.002 0.000 0.115
H52 C5 #9 H53 5 1 5 0 108.369 -0.467 0.002 0.000 0.115
H53 C5 #9 H52 5 1 5 0 108.369 -0.467 0.002 0.000 0.115
N1 C6 #10 H61 40 1 5 0 110.612 0.742 0.023 0.014 0.335
H61 C6 #10 N1 5 1 40 0 110.612 0.742 0.002 0.000 0.023
N1 C6 #10 H63 40 1 5 0 110.256 0.386 0.023 0.007 0.335
H63 C6 #10 N1 5 1 40 0 110.256 0.386 0.002 0.000 0.023
N1 C6 #10 H1 40 1 5 0 111.314 1.444 0.023 0.027 0.335
H1 C6 #10 N1 5 1 40 0 111.314 1.444 0.002 0.000 0.023
H61 C6 #10 H63 5 1 5 0 107.402 -1.434 0.002 -0.001 0.115
H63 C6 #10 H61 5 1 5 0 107.402 -1.434 0.002 -0.001 0.115
H61 C6 #10 H1 5 1 5 0 108.677 -0.159 0.002 0.000 0.115
H1 C6 #10 H61 5 1 5 0 108.677 -0.159 0.002 0.000 0.115
H63 C6 #10 H1 5 1 5 0 108.467 -0.369 0.002 0.000 0.115
H1 C6 #10 H63 5 1 5 0 108.467 -0.369 0.002 0.000 0.115
N2 C7 #11 C8 40 1 1 0 114.155 5.477 0.029 0.120 0.300
C8 C7 #11 N2 1 1 40 0 114.155 5.477 0.013 0.054 0.300
N2 C7 #11 H71 40 1 5 0 109.164 -0.706 0.029 -0.017 0.335
H71 C7 #11 N2 5 1 40 0 109.164 -0.706 0.003 0.000 0.023
N2 C7 #11 H72 40 1 5 0 109.915 0.045 0.029 0.001 0.335
H72 C7 #11 N2 5 1 40 0 109.915 0.045 0.003 0.000 0.023
C8 C7 #11 H71 1 1 5 0 109.475 -1.074 0.013 -0.008 0.227
H71 C7 #11 C8 5 1 1 0 109.475 -1.074 0.003 0.000 0.070
C8 C7 #11 H72 1 1 5 0 108.194 -2.355 0.013 -0.017 0.227
H72 C7 #11 C8 5 1 1 0 108.194 -2.355 0.003 -0.001 0.070
H71 C7 #11 H72 5 1 5 0 105.585 -3.251 0.003 -0.002 0.115
H72 C7 #11 H71 5 1 5 0 105.585 -3.251 0.003 -0.003 0.115
C7 C8 #12 H81 1 1 5 0 111.743 1.194 0.013 0.009 0.227
H81 C8 #12 C7 5 1 1 0 111.743 1.194 0.001 0.000 0.070
C7 C8 #12 H82 1 1 5 0 109.824 -0.725 0.013 -0.005 0.227
H82 C8 #12 C7 5 1 1 0 109.824 -0.725 0.002 0.000 0.070
C7 C8 #12 H83 1 1 5 0 111.874 1.325 0.013 0.010 0.227
H83 C8 #12 C7 5 1 1 0 111.874 1.325 0.000 0.000 0.070
H81 C8 #12 H82 5 1 5 0 107.296 -1.540 0.001 0.000 0.115
H82 C8 #12 H81 5 1 5 0 107.296 -1.540 0.002 -0.001 0.115
H81 C8 #12 H83 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H83 C8 #12 H81 5 1 5 0 108.153 -0.683 0.000 0.000 0.115
H82 C8 #12 H83 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115
H83 C8 #12 H82 5 1 5 0 107.763 -1.073 0.000 0.000 0.115
N2 C9 #13 C10 40 1 1 0 111.673 2.995 0.029 0.065 0.300
C10 C9 #13 N2 1 1 40 0 111.673 2.995 0.013 0.029 0.300
N2 C9 #13 H91 40 1 5 0 109.427 -0.443 0.029 -0.011 0.335
H91 C9 #13 N2 5 1 40 0 109.427 -0.443 0.005 0.000 0.023
N2 C9 #13 H92 40 1 5 0 111.203 1.333 0.029 0.032 0.335
H92 C9 #13 N2 5 1 40 0 111.203 1.333 0.002 0.000 0.023
C10 C9 #13 H91 1 1 5 0 107.264 -3.285 0.013 -0.024 0.227
H91 C9 #13 C10 5 1 1 0 107.264 -3.285 0.005 -0.003 0.070
C10 C9 #13 H92 1 1 5 0 110.477 -0.072 0.013 -0.001 0.227
H92 C9 #13 C10 5 1 1 0 110.477 -0.072 0.002 0.000 0.070
H91 C9 #13 H92 5 1 5 0 106.585 -2.251 0.005 -0.003 0.115
H92 C9 #13 H91 5 1 5 0 106.585 -2.251 0.002 -0.001 0.115
C9 C10 #14 H101 1 1 5 0 111.642 1.093 0.013 0.008 0.227
H101 C10 #14 C9 5 1 1 0 111.642 1.093 0.001 0.000 0.070
C9 C10 #14 H102 1 1 5 0 110.128 -0.421 0.013 -0.003 0.227
H102 C10 #14 C9 5 1 1 0 110.128 -0.421 0.002 0.000 0.070
C9 C10 #14 H103 1 1 5 0 111.093 0.544 0.013 0.004 0.227
H103 C10 #14 C9 5 1 1 0 111.093 0.544 0.002 0.000 0.070
H101 C10 #14 H102 5 1 5 0 107.563 -1.273 0.001 0.000 0.115
H102 C10 #14 H101 5 1 5 0 107.563 -1.273 0.002 -0.001 0.115
H101 C10 #14 H103 5 1 5 0 108.059 -0.777 0.001 0.000 0.115
H103 C10 #14 H101 5 1 5 0 108.059 -0.777 0.002 0.000 0.115
H102 C10 #14 H103 5 1 5 0 108.218 -0.618 0.002 0.000 0.115
H103 C10 #14 H102 5 1 5 0 108.218 -0.618 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7069
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C5 C6 #10 3 40 1 1 37.729 -0.156 -0.005
C4 N1 C6 C5 #9 3 40 1 1 -37.456 -0.154 -0.005
C5 N1 C6 C4 #8 1 40 1 3 35.685 -0.140 -0.005
C4 N2 C7 C9 #13 3 40 1 1 24.543 -0.066 -0.005
C4 N2 C9 C7 #11 3 40 1 1 -24.412 -0.065 -0.005
C7 N2 C9 C4 #8 1 40 1 3 24.057 -0.063 -0.005
P1 C4 N1 N2 #4 75 3 40 40 -1.639 0.008 0.130
P1 C4 N2 N1 #3 75 3 40 40 1.546 0.007 0.130
N1 C4 N2 P1 #1 40 3 40 75 -1.465 0.006 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6236
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 SI1 #2 C1 #5 H11 75 19 1 5 0 -60.310 0.000 0.000 0.000 0.150
P1 SI1 #2 C1 #5 H12 75 19 1 5 0 179.942 0.000 0.000 0.000 0.150
P1 SI1 #2 C1 #5 H13 75 19 1 5 0 60.193 0.000 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H21 75 19 1 5 0 73.904 0.019 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H22 75 19 1 5 0 -47.126 0.016 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H23 75 19 1 5 0 -166.708 0.017 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H31 75 19 1 5 0 -75.783 0.024 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H32 75 19 1 5 0 164.954 0.022 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H33 75 19 1 5 0 45.347 0.021 0.000 0.000 0.150
P1 C4 #8 N1 #3 C5 75 3 40 1 0 -105.954 3.605 0.000 3.900 0.000
P1 C4 #8 N1 #3 C6 75 3 40 1 0 117.348 3.077 0.000 3.900 0.000
P1 C4 #8 N2 #4 C7 75 3 40 1 0 87.215 3.891 0.000 3.900 0.000
P1 C4 #8 N2 #4 C9 75 3 40 1 0 -64.630 3.184 0.000 3.900 0.000
SI1 P1 #1 C4 #8 N1 19 75 3 40 0 -0.895 0.005 0.000 19.000 0.000
SI1 P1 #1 C4 #8 N2 19 75 3 40 0 177.207 0.045 0.000 19.000 0.000
N1 C4 #8 N2 #4 C7 40 3 40 1 0 -94.481 3.876 0.000 3.900 0.000
N1 C4 #8 N2 #4 C9 40 3 40 1 0 113.673 3.271 0.000 3.900 0.000
N2 C4 #8 N1 #3 C5 40 3 40 1 0 75.844 3.667 0.000 3.900 0.000
N2 C4 #8 N1 #3 C6 40 3 40 1 0 -60.854 2.975 0.000 3.900 0.000
N2 C7 #11 C8 #12 H81 40 1 1 5 0 -64.924 0.005 0.000 0.000 0.300
N2 C7 #11 C8 #12 H82 40 1 1 5 0 176.128 0.003 0.000 0.000 0.300
N2 C7 #11 C8 #12 H83 40 1 1 5 0 56.513 0.002 0.000 0.000 0.300
N2 C9 #13 C10 #14 H101 40 1 1 5 0 -67.504 0.011 0.000 0.000 0.300
N2 C9 #13 C10 #14 H102 40 1 1 5 0 173.078 0.010 0.000 0.000 0.300
N2 C9 #13 C10 #14 H103 40 1 1 5 0 53.194 0.009 0.000 0.000 0.300
C1 SI1 #2 P1 #1 C4 1 19 75 3 0 -176.411 0.000 0.000 0.000 0.000
C1 SI1 #2 C2 #6 H21 1 19 1 5 0 -169.635 0.011 0.000 0.000 0.150
C1 SI1 #2 C2 #6 H22 1 19 1 5 0 69.336 0.009 0.000 0.000 0.150
C1 SI1 #2 C2 #6 H23 1 19 1 5 0 -50.247 0.010 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H31 1 19 1 5 0 167.688 0.015 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H32 1 19 1 5 0 48.424 0.013 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H33 1 19 1 5 0 -71.182 0.012 0.000 0.000 0.150
C2 SI1 #2 P1 #1 C4 1 19 75 3 0 -59.106 0.000 0.000 0.000 0.000
C2 SI1 #2 C1 #5 H11 1 19 1 5 0 179.412 0.000 0.000 0.000 0.150
C2 SI1 #2 C1 #5 H12 1 19 1 5 0 59.663 0.000 0.000 0.000 0.150
C2 SI1 #2 C1 #5 H13 1 19 1 5 0 -60.086 0.000 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H31 1 19 1 5 0 50.341 0.009 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H32 1 19 1 5 0 -68.922 0.008 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H33 1 19 1 5 0 171.472 0.007 0.000 0.000 0.150
C3 SI1 #2 P1 #1 C4 1 19 75 3 0 66.215 0.000 0.000 0.000 0.000
C3 SI1 #2 C1 #5 H11 1 19 1 5 0 60.106 0.000 0.000 0.000 0.150
C3 SI1 #2 C1 #5 H12 1 19 1 5 0 -59.643 0.000 0.000 0.000 0.150
C3 SI1 #2 C1 #5 H13 1 19 1 5 0 -179.391 0.000 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H21 1 19 1 5 0 -52.284 0.006 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H22 1 19 1 5 0 -173.314 0.005 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H23 1 19 1 5 0 67.103 0.005 0.000 0.000 0.150
C4 N1 #3 C5 #9 H51 3 40 1 5 0 42.573 0.049 0.000 0.000 0.250
C4 N1 #3 C5 #9 H52 3 40 1 5 0 161.553 0.054 0.000 0.000 0.250
C4 N1 #3 C5 #9 H53 3 40 1 5 0 -78.300 0.053 0.000 0.000 0.250
C4 N1 #3 C6 #10 H61 3 40 1 5 0 -46.005 0.032 0.000 0.000 0.250
C4 N1 #3 C6 #10 H63 3 40 1 5 0 -164.650 0.038 0.000 0.000 0.250
C4 N1 #3 C6 #10 H1 3 40 1 5 0 74.925 0.036 0.000 0.000 0.250
C4 N2 #4 C7 #11 C8 3 40 1 1 0 -96.548 0.167 0.000 0.000 0.250
C4 N2 #4 C7 #11 H71 3 40 1 5 0 140.586 0.184 0.000 0.000 0.250
C4 N2 #4 C7 #11 H72 3 40 1 5 0 25.218 0.156 0.000 0.000 0.250
C4 N2 #4 C9 #13 C10 3 40 1 1 0 -144.363 0.161 0.000 0.000 0.250
C4 N2 #4 C9 #13 H91 3 40 1 5 0 -25.757 0.153 0.000 0.000 0.250
C4 N2 #4 C9 #13 H92 3 40 1 5 0 91.724 0.136 0.000 0.000 0.250
C5 N1 #3 C6 #10 H61 1 40 1 5 0 174.822 0.005 0.000 0.000 0.250
C5 N1 #3 C6 #10 H63 1 40 1 5 0 56.177 0.002 0.000 0.000 0.250
C5 N1 #3 C6 #10 H1 1 40 1 5 0 -64.248 0.003 0.000 0.000 0.250
C6 N1 #3 C5 #9 H51 1 40 1 5 0 -178.562 0.000 0.000 0.000 0.250
C6 N1 #3 C5 #9 H52 1 40 1 5 0 -59.583 0.000 0.000 0.000 0.250
C6 N1 #3 C5 #9 H53 1 40 1 5 0 60.564 0.000 0.000 0.000 0.250
C7 N2 #4 C9 #13 C10 1 40 1 1 0 63.222 0.002 0.000 0.000 0.250
C7 N2 #4 C9 #13 H91 1 40 1 5 0 -178.172 0.001 0.000 0.000 0.250
C7 N2 #4 C9 #13 H92 1 40 1 5 0 -60.691 0.000 0.000 0.000 0.250
C8 C7 #11 N2 #4 C9 1 1 40 1 0 55.717 0.003 0.000 0.000 0.250
C9 N2 #4 C7 #11 H71 1 40 1 5 0 -67.150 0.009 0.000 0.000 0.250
C9 N2 #4 C7 #11 H72 1 40 1 5 0 177.482 0.001 0.000 0.000 0.250
H71 C7 #11 C8 #12 H81 5 1 1 5 0 57.773 -0.773 0.284 -1.386 0.314
H71 C7 #11 C8 #12 H82 5 1 1 5 0 -61.175 -0.853 0.284 -1.386 0.314
H71 C7 #11 C8 #12 H83 5 1 1 5 0 179.210 0.000 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H81 5 1 1 5 0 172.367 -0.011 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H82 5 1 1 5 0 53.420 -0.658 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H83 5 1 1 5 0 -66.196 -0.953 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H101 5 1 1 5 0 172.609 -0.010 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H102 5 1 1 5 0 53.192 -0.652 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H103 5 1 1 5 0 -66.693 -0.961 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H101 5 1 1 5 0 56.817 -0.749 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H102 5 1 1 5 0 -62.601 -0.884 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H103 5 1 1 5 0 177.515 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 22.6088
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-64.061 15.926 52.961 -37.035 -102.596 22.609
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 SI1 #2 3.247 2.539 4.249 -1.710 -35.162 4.477 0.107
N2 #4 SI1 #2 4.493 -0.107 0.102 -0.209 -25.513 4.477 0.107
C2 #6 N1 #3 3.433 0.026 0.355 -0.328 6.050 3.914 0.070
C3 #7 N1 #3 3.567 -0.033 0.224 -0.256 5.826 3.914 0.070
C4 #8 C2 #6 3.769 -0.060 0.127 -0.188 -1.824 3.961 0.068
C4 #8 C3 #7 3.854 -0.066 0.096 -0.162 -1.784 3.961 0.068
C5 #9 P1 #1 3.731 0.183 0.846 -0.663 -14.499 4.393 0.115
C5 #9 SI1 #2 4.032 -0.022 0.409 -0.431 17.731 4.490 0.107
C5 #9 N2 #4 3.065 0.590 1.273 -0.683 -23.263 3.914 0.070
C5 #9 C2 #6 4.439 -0.048 0.014 -0.062 -2.198 3.938 0.068
C5 #9 C3 #7 3.636 -0.044 0.184 -0.228 -2.677 3.938 0.068
C6 #10 P1 #1 3.813 0.081 0.657 -0.576 -14.192 4.393 0.115
C6 #10 SI1 #2 4.194 -0.081 0.252 -0.334 17.053 4.490 0.107
C6 #10 N2 #4 2.921 1.163 2.092 -0.930 -24.390 3.914 0.070
C6 #10 C2 #6 3.716 -0.057 0.141 -0.198 -2.620 3.938 0.068
C7 #11 P1 #1 3.526 0.645 1.601 -0.956 -15.333 4.393 0.115
C7 #11 SI1 #2 5.367 -0.056 0.010 -0.066 13.361 4.490 0.107
C7 #11 N1 #3 3.258 0.190 0.650 -0.461 -21.904 3.914 0.070
C7 #11 C5 #9 3.390 0.068 0.428 -0.359 13.151 3.938 0.068
C7 #11 C6 #10 4.053 -0.065 0.047 -0.112 11.026 3.938 0.068
C8 #12 P1 #1 3.797 0.098 0.691 -0.593 0.000 4.393 0.115
C8 #12 N1 #3 4.475 -0.046 0.012 -0.058 0.000 3.914 0.070
C8 #12 C4 #8 3.383 0.091 0.470 -0.378 0.000 3.961 0.068
C9 #13 P1 #1 3.304 1.722 3.173 -1.451 -16.347 4.393 0.115
C9 #13 SI1 #2 5.226 -0.064 0.015 -0.079 13.717 4.490 0.107
C9 #13 N1 #3 3.409 0.041 0.385 -0.343 -20.947 3.914 0.070
C9 #13 C5 #9 4.402 -0.049 0.016 -0.065 10.162 3.938 0.068
C9 #13 C6 #10 3.536 -0.014 0.259 -0.274 12.617 3.938 0.068
C9 #13 C8 #12 3.039 0.713 1.441 -0.728 0.000 3.938 0.068
C10 #14 P1 #1 4.785 -0.093 0.038 -0.131 0.000 4.393 0.115
C10 #14 N1 #3 4.317 -0.054 0.020 -0.073 0.000 3.914 0.070
C10 #14 C4 #8 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068
C10 #14 C6 #10 4.091 -0.064 0.041 -0.106 0.000 3.938 0.068
C10 #14 C7 #11 3.058 0.648 1.346 -0.698 0.000 3.938 0.068
C10 #14 C8 #12 3.680 -0.052 0.159 -0.211 0.000 3.938 0.068
H11 #15 P1 #1 3.457 0.116 0.369 -0.253 0.000 4.182 0.037
H11 #15 C3 #7 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028
H12 #16 P1 #1 4.303 -0.035 0.025 -0.061 0.000 4.182 0.037
H12 #16 C2 #6 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028
H12 #16 C3 #7 3.226 -0.005 0.110 -0.114 0.000 3.599 0.028
H13 #17 P1 #1 3.456 0.117 0.370 -0.253 0.000 4.182 0.037
H13 #17 C2 #6 3.239 -0.007 0.104 -0.112 0.000 3.599 0.028
H21 #18 P1 #1 3.729 -0.002 0.152 -0.155 0.000 4.182 0.037
H21 #18 N1 #3 2.866 0.161 0.405 -0.244 0.000 3.563 0.030
H21 #18 C3 #7 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028
H21 #18 C4 #8 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027
H21 #18 C5 #9 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028
H21 #18 C6 #10 2.915 0.134 0.354 -0.221 0.000 3.599 0.028
H22 #19 P1 #1 3.485 0.096 0.336 -0.240 0.000 4.182 0.037
H22 #19 N1 #3 3.802 -0.026 0.013 -0.039 0.000 3.563 0.030
H22 #19 C1 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H22 #19 C4 #8 3.910 -0.023 0.011 -0.034 0.000 3.633 0.027
H22 #19 C6 #10 3.860 -0.024 0.011 -0.035 0.000 3.599 0.028
H23 #20 P1 #1 4.372 -0.034 0.021 -0.055 0.000 4.182 0.037
H23 #20 C1 #5 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H23 #20 C3 #7 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H23 #20 H12 #16 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H31 #21 P1 #1 3.748 -0.006 0.144 -0.150 0.000 4.182 0.037
H31 #21 N1 #3 3.038 0.042 0.210 -0.168 0.000 3.563 0.030
H31 #21 C2 #6 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H31 #21 C4 #8 3.677 -0.027 0.024 -0.051 0.000 3.633 0.027
H31 #21 C5 #9 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H31 #21 H21 #18 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H32 #22 P1 #1 4.369 -0.034 0.021 -0.055 0.000 4.182 0.037
H32 #22 C1 #5 3.131 0.017 0.156 -0.139 0.000 3.599 0.028
H32 #22 C2 #6 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028
H32 #22 H12 #16 2.942 -0.022 0.024 -0.046 0.000 2.970 0.022
H33 #23 P1 #1 3.475 0.103 0.348 -0.244 0.000 4.182 0.037
H33 #23 C1 #5 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028
H33 #23 C5 #9 3.846 -0.024 0.012 -0.036 0.000 3.599 0.028
H51 #24 P1 #1 3.556 0.056 0.267 -0.211 0.000 4.182 0.037
H51 #24 SI1 #2 3.849 -0.006 0.129 -0.135 0.000 4.290 0.033
H51 #24 N2 #4 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030
H51 #24 C3 #7 3.157 0.010 0.142 -0.132 0.000 3.599 0.028
H51 #24 C4 #8 2.633 0.657 1.097 -0.441 0.000 3.633 0.027
H51 #24 C6 #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H51 #24 C7 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H51 #24 H31 #21 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H51 #24 H33 #23 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H52 #25 P1 #1 4.494 -0.031 0.014 -0.046 0.000 4.182 0.037
H52 #25 SI1 #2 4.283 -0.033 0.034 -0.067 0.000 4.290 0.033
H52 #25 C3 #7 3.634 -0.028 0.025 -0.053 0.000 3.599 0.028
H52 #25 C4 #8 3.331 -0.015 0.081 -0.097 0.000 3.633 0.027
H52 #25 C6 #10 2.680 0.481 0.860 -0.379 0.000 3.599 0.028
H52 #25 H31 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H53 #26 P1 #1 4.393 -0.034 0.019 -0.053 0.000 4.182 0.037
H53 #26 N2 #4 3.004 0.059 0.239 -0.181 0.000 3.563 0.030
H53 #26 C4 #8 2.878 0.193 0.442 -0.249 0.000 3.633 0.027
H53 #26 C6 #10 2.702 0.430 0.789 -0.359 0.000 3.599 0.028
H53 #26 C7 #11 3.054 0.046 0.210 -0.163 0.000 3.599 0.028
H61 #27 P1 #1 3.703 0.004 0.166 -0.162 0.000 4.182 0.037
H61 #27 SI1 #2 4.103 -0.031 0.059 -0.089 0.000 4.290 0.033
H61 #27 N2 #4 3.142 0.006 0.141 -0.135 0.000 3.563 0.030
H61 #27 C2 #6 3.365 -0.022 0.066 -0.087 0.000 3.599 0.028
H61 #27 C4 #8 2.636 0.647 1.084 -0.437 0.000 3.633 0.027
H61 #27 C5 #9 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H61 #27 C9 #13 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H61 #27 H21 #18 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022
H63 #28 P1 #1 4.587 -0.029 0.011 -0.040 0.000 4.182 0.037
H63 #28 SI1 #2 4.477 -0.031 0.019 -0.050 0.000 4.290 0.033
H63 #28 C2 #6 3.722 -0.027 0.018 -0.045 0.000 3.599 0.028
H63 #28 C4 #8 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027
H63 #28 C5 #9 2.655 0.540 0.942 -0.402 0.000 3.599 0.028
H63 #28 H21 #18 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022
H63 #28 H52 #25 2.438 0.079 0.234 -0.155 0.000 2.970 0.022
H63 #28 H53 #26 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H71 #29 P1 #1 4.535 -0.030 0.013 -0.043 0.000 4.182 0.037
H71 #29 N1 #3 3.825 -0.025 0.012 -0.037 0.000 3.563 0.030
H71 #29 C4 #8 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027
H71 #29 C5 #9 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028
H71 #29 C9 #13 2.828 0.225 0.493 -0.268 0.000 3.599 0.028
H71 #29 C10 #14 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H72 #30 P1 #1 3.613 0.032 0.222 -0.190 0.000 4.182 0.037
H72 #30 N1 #3 3.079 0.026 0.179 -0.154 0.000 3.563 0.030
H72 #30 C4 #8 2.571 0.860 1.372 -0.512 0.000 3.633 0.027
H72 #30 C5 #9 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H72 #30 C9 #13 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H72 #30 H51 #24 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H72 #30 H53 #26 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H81 #31 P1 #1 4.282 -0.036 0.027 -0.063 0.000 4.182 0.037
H81 #31 N2 #4 2.843 0.184 0.441 -0.257 0.000 3.563 0.030
H81 #31 C4 #8 3.908 -0.023 0.011 -0.034 0.000 3.633 0.027
H81 #31 C9 #13 2.807 0.252 0.533 -0.281 0.000 3.599 0.028
H81 #31 C10 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H81 #31 H71 #29 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H81 #31 H72 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #32 N2 #4 3.445 -0.028 0.046 -0.074 0.000 3.563 0.030
H82 #32 H71 #29 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #32 H72 #30 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H83 #33 P1 #1 3.161 0.515 0.965 -0.450 0.000 4.182 0.037
H83 #33 N2 #4 2.783 0.261 0.556 -0.295 0.000 3.563 0.030
H83 #33 C4 #8 3.244 -0.002 0.112 -0.115 0.000 3.633 0.027
H83 #33 C9 #13 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H83 #33 H71 #29 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H83 #33 H72 #30 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H91 #34 P1 #1 3.243 0.358 0.739 -0.381 0.000 4.182 0.037
H91 #34 N1 #3 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030
H91 #34 C4 #8 2.554 0.926 1.460 -0.534 0.000 3.633 0.027
H91 #34 C6 #10 3.192 0.002 0.124 -0.123 0.000 3.599 0.028
H91 #34 C7 #11 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028
H91 #34 H61 #27 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H92 #35 P1 #1 3.332 0.234 0.554 -0.321 0.000 4.182 0.037
H92 #35 C4 #8 3.001 0.089 0.279 -0.190 0.000 3.633 0.027
H92 #35 C7 #11 2.809 0.249 0.528 -0.280 0.000 3.599 0.028
H92 #35 C8 #12 2.744 0.349 0.675 -0.325 0.000 3.599 0.028
H92 #35 H81 #31 2.276 0.250 0.492 -0.242 0.000 2.970 0.022
H92 #35 H83 #33 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022
H101 #36 N2 #4 2.818 0.214 0.486 -0.272 0.000 3.563 0.030
H101 #36 C7 #11 2.836 0.214 0.477 -0.263 0.000 3.599 0.028
H101 #36 C8 #12 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H101 #36 H71 #29 2.321 0.187 0.400 -0.213 0.000 2.970 0.022
H101 #36 H81 #31 2.708 -0.010 0.068 -0.079 0.000 2.970 0.022
H101 #36 H91 #34 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022
H101 #36 H92 #35 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H102 #37 N2 #4 3.420 -0.028 0.050 -0.078 0.000 3.563 0.030
H102 #37 H91 #34 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H102 #37 H92 #35 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H103 #38 N2 #4 2.701 0.402 0.760 -0.358 0.000 3.563 0.030
H103 #38 C4 #8 3.763 -0.026 0.017 -0.044 0.000 3.633 0.027
H103 #38 C6 #10 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028
H103 #38 C7 #11 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H103 #38 H71 #29 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022
H103 #38 H91 #34 2.513 0.038 0.166 -0.128 0.000 2.970 0.022
H103 #38 H92 #35 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H1 #39 P1 #1 4.437 -0.033 0.017 -0.050 0.000 4.182 0.037
H1 #39 N2 #4 2.814 0.220 0.495 -0.275 0.000 3.563 0.030
H1 #39 C4 #8 2.846 0.230 0.498 -0.267 0.000 3.633 0.027
H1 #39 C5 #9 2.734 0.368 0.700 -0.333 0.000 3.599 0.028
H1 #39 C7 #11 3.778 -0.026 0.015 -0.041 0.000 3.599 0.028
H1 #39 C9 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028
H1 #39 C10 #14 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H1 #39 H52 #25 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022
H1 #39 H53 #26 2.552 0.024 0.139 -0.116 0.000 2.970 0.022
H1 #39 H103 #38 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DARXID
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 N2 #3 40 C1 #4 3
C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1
C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37
C51 #13 37 C61 #14 37 H2 #15 5 H14 #16 5
H24 #17 5 H34 #18 5 H15 #19 5 H25 #20 5
H35 #21 5 H21 #22 5 H31 #23 5 H41 #24 5
H51 #25 5 H61 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S N2 #3 NC=C C1 #4 C=SN
C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR
C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB
C51 #13 CB C61 #14 CB H2 #15 HC H14 #16 HC
H24 #17 HC H34 #18 HC H15 #19 HC H25 #20 HC
H35 #21 HC H21 #22 HC H31 #23 HC H41 #24 HC
H51 #25 HC H61 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.157 N2 #3 -0.489 C1 #4 0.426
C2 #5 -0.136 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.369
C11 #9 0.117 C21 #10 -0.150 C31 #11 -0.150 C41 #12 -0.150
C51 #13 -0.150 C61 #14 -0.150 H2 #15 0.150 H14 #16 0.000
H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H21 #22 0.150 H31 #23 0.150 H41 #24 0.150
H51 #25 0.150 H61 #26 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000
C51 #13 0.000 C61 #14 0.000 H2 #15 0.000 H14 #16 0.000
H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H21 #22 0.000 H31 #23 0.000 H41 #24 0.000
H51 #25 0.000 H61 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.08694
Bond Stretching 3.65753
Angle Bending 15.21358
Out-of-Plane Bending -1.36215
Stretch-Bend -0.18728
Bond Torsion
Rotatable Bonds 7.48072
Ring Bonds 6.80549
Total Torsion 14.28621
Nonbonded
vdW Repulsion 55.26282
vdW Attraction -29.39970
Net vdW 25.86312
Electrostatic 8.61592
RMS gradient = 1.83E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 16 3 0 1.672 1.665 0.007 0.014 4.735
N1 #2 N2 #3 10 40 0 1.432 1.382 0.050 0.619 3.841
N1 #2 C1 #4 10 3 0 1.413 1.369 0.044 0.747 5.829
N1 #2 C11 #9 10 37 0 1.424 1.395 0.029 0.319 5.482
N2 #3 C3 #6 40 2 0 1.394 1.370 0.024 0.249 6.110
N2 #3 C5 #8 40 1 0 1.470 1.446 0.024 0.198 4.922
C1 #4 C2 #5 3 2 1 1.487 1.468 0.019 0.115 4.565
C2 #5 C3 #6 2 2 0 1.338 1.333 0.005 0.016 9.505
C2 #5 H2 #15 2 5 0 1.076 1.083 -0.007 0.020 5.170
C3 #6 C4 #7 2 1 0 1.492 1.482 0.010 0.030 4.539
C4 #7 H14 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 H24 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #7 H34 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #8 H15 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #8 H25 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #8 H35 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #9 C21 #10 37 37 0 1.404 1.374 0.030 0.346 5.573
C11 #9 C61 #14 37 37 0 1.400 1.374 0.026 0.257 5.573
C21 #10 C31 #11 37 37 0 1.398 1.374 0.024 0.219 5.573
C21 #10 H21 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.120 5.573
C31 #11 H31 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C41 #12 C51 #13 37 37 0 1.392 1.374 0.018 0.127 5.573
C41 #12 H41 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C51 #13 C61 #14 37 37 0 1.399 1.374 0.025 0.238 5.573
C51 #13 H51 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C61 #14 H61 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.6575
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #2 C1 40 10 3 0 108.128 113.680 -5.552 0.854 1.216
N2 N1 #2 C11 40 10 37 0 119.155 112.412 6.743 1.170 1.232
C1 N1 #2 C11 3 10 37 0 126.686 118.596 8.090 1.385 1.023
N1 N2 #3 C3 10 40 2 0 106.256 117.260 -11.004 3.265 1.142
N1 N2 #3 C5 10 40 1 0 114.019 111.320 2.699 0.193 1.232
C3 N2 #3 C5 2 40 1 0 119.171 118.873 0.298 0.002 0.998
S1 C1 #4 N1 16 3 10 0 130.809 123.150 7.659 1.223 1.005
S1 C1 #4 C2 16 3 2 1 122.819 124.850 -2.031 0.081 0.881
N1 C1 #4 C2 10 3 2 1 106.313 111.721 -5.408 0.693 1.042
C1 C2 #5 C3 3 2 2 1 106.297 111.297 -5.000 0.309 0.545
C1 C2 #5 H2 3 2 5 1 125.088 117.291 7.797 0.614 0.487
C3 C2 #5 H2 2 2 5 0 128.609 121.004 7.605 0.642 0.535
N2 C3 #6 C2 40 2 2 0 112.950 126.830 -13.880 3.581 0.773
N2 C3 #6 C4 40 2 1 0 121.955 118.515 3.440 0.249 0.982
C2 C3 #6 C4 2 2 1 0 125.094 122.141 2.953 0.126 0.672
C3 C4 #7 H14 2 1 5 0 110.393 110.292 0.101 0.000 0.632
C3 C4 #7 H24 2 1 5 0 110.805 110.292 0.513 0.004 0.632
C3 C4 #7 H34 2 1 5 0 111.497 110.292 1.205 0.020 0.632
H14 C4 #7 H24 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
H14 C4 #7 H34 5 1 5 0 107.710 108.836 -1.126 0.014 0.516
H24 C4 #7 H34 5 1 5 0 107.729 108.836 -1.107 0.014 0.516
N2 C5 #8 H15 40 1 5 0 110.307 109.870 0.437 0.003 0.719
N2 C5 #8 H25 40 1 5 0 111.874 109.870 2.004 0.062 0.719
N2 C5 #8 H35 40 1 5 0 110.775 109.870 0.905 0.013 0.719
H15 C5 #8 H25 5 1 5 0 106.922 108.836 -1.914 0.042 0.516
H15 C5 #8 H35 5 1 5 0 108.616 108.836 -0.220 0.001 0.516
H25 C5 #8 H35 5 1 5 0 108.208 108.836 -0.628 0.004 0.516
N1 C11 #9 C21 10 37 37 0 120.707 117.918 2.789 0.171 1.025
N1 C11 #9 C61 10 37 37 0 121.186 117.918 3.268 0.234 1.025
C21 C11 #9 C61 37 37 37 0 118.079 119.977 -1.898 0.054 0.669
C11 C21 #10 C31 37 37 37 0 121.091 119.977 1.114 0.018 0.669
C11 C21 #10 H21 37 37 5 0 120.325 120.571 -0.246 0.001 0.563
C31 C21 #10 H21 37 37 5 0 118.554 120.571 -2.017 0.051 0.563
C21 C31 #11 C41 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C21 C31 #11 H31 37 37 5 0 119.914 120.571 -0.657 0.005 0.563
C41 C31 #11 H31 37 37 5 0 120.105 120.571 -0.466 0.003 0.563
C31 C41 #12 C51 37 37 37 0 119.726 119.977 -0.251 0.001 0.669
C31 C41 #12 H41 37 37 5 0 120.170 120.571 -0.401 0.002 0.563
C51 C41 #12 H41 37 37 5 0 120.104 120.571 -0.467 0.003 0.563
C41 C51 #13 C61 37 37 37 0 120.183 119.977 0.206 0.001 0.669
C41 C51 #13 H51 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C61 C51 #13 H51 37 37 5 0 119.755 120.571 -0.816 0.008 0.563
C11 C61 #14 C51 37 37 37 0 120.932 119.977 0.955 0.013 0.669
C11 C61 #14 H61 37 37 5 0 120.968 120.571 0.397 0.002 0.563
C51 C61 #14 H61 37 37 5 0 118.061 120.571 -2.510 0.079 0.563
TOTAL ANGLE STRAIN ENERGY = 15.2136
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #2 C1 40 10 3 0 108.128 -5.552 0.050 -0.208 0.300
C1 N1 #2 N2 3 10 40 0 108.128 -5.552 0.044 -0.184 0.300
N2 N1 #2 C11 40 10 37 0 119.155 6.743 0.050 0.253 0.300
C11 N1 #2 N2 37 10 40 0 119.155 6.743 0.029 0.149 0.300
C1 N1 #2 C11 3 10 37 0 126.686 8.090 0.044 0.269 0.300
C11 N1 #2 C1 37 10 3 0 126.686 8.090 0.029 0.179 0.300
N1 N2 #3 C3 10 40 2 0 106.256 -11.004 0.050 -0.412 0.300
C3 N2 #3 N1 2 40 10 0 106.256 -11.004 0.024 -0.202 0.300
N1 N2 #3 C5 10 40 1 0 114.019 2.699 0.050 0.101 0.300
C5 N2 #3 N1 1 40 10 0 114.019 2.699 0.024 0.049 0.300
C3 N2 #3 C5 2 40 1 0 119.171 0.298 0.024 0.005 0.300
C5 N2 #3 C3 1 40 2 0 119.171 0.298 0.024 0.005 0.300
S1 C1 #4 N1 16 3 10 0 130.809 7.659 0.007 0.063 0.500
N1 C1 #4 S1 10 3 16 0 130.809 7.659 0.044 0.254 0.300
S1 C1 #4 C2 16 3 2 1 122.819 -2.031 0.007 -0.017 0.500
C2 C1 #4 S1 2 3 16 1 122.819 -2.031 0.019 -0.029 0.300
N1 C1 #4 C2 10 3 2 1 106.313 -5.408 0.044 -0.359 0.600
C2 C1 #4 N1 2 3 10 1 106.313 -5.408 0.019 -0.077 0.298
C1 C2 #5 C3 3 2 2 2 106.297 -5.000 0.019 -0.027 0.112
C3 C2 #5 C1 2 2 3 2 106.297 -5.000 0.005 -0.010 0.155
C1 C2 #5 H2 3 2 5 1 125.088 7.797 0.019 0.098 0.264
H2 C2 #5 C1 5 2 3 1 125.088 7.797 -0.007 -0.022 0.156
C3 C2 #5 H2 2 2 5 0 128.609 7.605 0.005 0.019 0.207
H2 C2 #5 C3 5 2 2 0 128.609 7.605 -0.007 -0.022 0.157
N2 C3 #6 C2 40 2 2 0 112.950 -13.880 0.024 -0.331 0.390
C2 C3 #6 N2 2 2 40 0 112.950 -13.880 0.005 -0.049 0.289
N2 C3 #6 C4 40 2 1 0 121.955 3.440 0.024 0.063 0.300
C4 C3 #6 N2 1 2 40 0 121.955 3.440 0.010 0.025 0.300
C2 C3 #6 C4 2 2 1 0 125.094 2.953 0.005 0.008 0.207
C4 C3 #6 C2 1 2 2 0 125.094 2.953 0.010 0.015 0.203
C3 C4 #7 H14 2 1 5 0 110.393 0.101 0.010 0.001 0.234
H14 C4 #7 C3 5 1 2 0 110.393 0.101 0.002 0.000 0.088
C3 C4 #7 H24 2 1 5 0 110.805 0.513 0.010 0.003 0.234
H24 C4 #7 C3 5 1 2 0 110.805 0.513 0.001 0.000 0.088
C3 C4 #7 H34 2 1 5 0 111.497 1.205 0.010 0.007 0.234
H34 C4 #7 C3 5 1 2 0 111.497 1.205 0.002 0.001 0.088
H14 C4 #7 H24 5 1 5 0 108.585 -0.251 0.002 0.000 0.115
H24 C4 #7 H14 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H14 C4 #7 H34 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115
H34 C4 #7 H14 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115
H24 C4 #7 H34 5 1 5 0 107.729 -1.107 0.001 0.000 0.115
H34 C4 #7 H24 5 1 5 0 107.729 -1.107 0.002 -0.001 0.115
N2 C5 #8 H15 40 1 5 0 110.307 0.437 0.024 0.009 0.335
H15 C5 #8 N2 5 1 40 0 110.307 0.437 0.002 0.000 0.023
N2 C5 #8 H25 40 1 5 0 111.874 2.004 0.024 0.041 0.335
H25 C5 #8 N2 5 1 40 0 111.874 2.004 0.001 0.000 0.023
N2 C5 #8 H35 40 1 5 0 110.775 0.905 0.024 0.018 0.335
H35 C5 #8 N2 5 1 40 0 110.775 0.905 0.003 0.000 0.023
H15 C5 #8 H25 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
H25 C5 #8 H15 5 1 5 0 106.922 -1.914 0.001 -0.001 0.115
H15 C5 #8 H35 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H35 C5 #8 H15 5 1 5 0 108.616 -0.220 0.003 0.000 0.115
H25 C5 #8 H35 5 1 5 0 108.208 -0.628 0.001 0.000 0.115
H35 C5 #8 H25 5 1 5 0 108.208 -0.628 0.003 -0.001 0.115
N1 C11 #9 C21 10 37 37 0 120.707 2.789 0.029 0.062 0.300
C21 C11 #9 N1 37 37 10 0 120.707 2.789 0.030 0.064 0.300
N1 C11 #9 C61 10 37 37 0 121.186 3.268 0.029 0.072 0.300
C61 C11 #9 N1 37 37 10 0 121.186 3.268 0.026 0.064 0.300
C21 C11 #9 C61 37 37 37 0 118.079 -1.898 0.030 0.059 -0.411
C61 C11 #9 C21 37 37 37 0 118.079 -1.898 0.026 0.051 -0.411
C11 C21 #10 C31 37 37 37 0 121.091 1.114 0.030 -0.035 -0.411
C31 C21 #10 C11 37 37 37 0 121.091 1.114 0.024 -0.028 -0.411
C11 C21 #10 H21 37 37 5 0 120.325 -0.246 0.030 -0.005 0.250
H21 C21 #10 C11 5 37 37 0 120.325 -0.246 0.003 -0.001 0.279
C31 C21 #10 H21 37 37 5 0 118.554 -2.017 0.024 -0.030 0.250
H21 C21 #10 C31 5 37 37 0 118.554 -2.017 0.003 -0.004 0.279
C21 C31 #11 C41 37 37 37 0 119.980 0.003 0.024 0.000 -0.411
C41 C31 #11 C21 37 37 37 0 119.980 0.003 0.018 0.000 -0.411
C21 C31 #11 H31 37 37 5 0 119.914 -0.657 0.024 -0.010 0.250
H31 C31 #11 C21 5 37 37 0 119.914 -0.657 0.003 -0.001 0.279
C41 C31 #11 H31 37 37 5 0 120.105 -0.466 0.018 -0.005 0.250
H31 C31 #11 C41 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279
C31 C41 #12 C51 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411
C51 C41 #12 C31 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411
C31 C41 #12 H41 37 37 5 0 120.170 -0.401 0.018 -0.004 0.250
H41 C41 #12 C31 5 37 37 0 120.170 -0.401 0.003 -0.001 0.279
C51 C41 #12 H41 37 37 5 0 120.104 -0.467 0.018 -0.005 0.250
H41 C41 #12 C51 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279
C41 C51 #13 C61 37 37 37 0 120.183 0.206 0.018 -0.004 -0.411
C61 C51 #13 C41 37 37 37 0 120.183 0.206 0.025 -0.005 -0.411
C41 C51 #13 H51 37 37 5 0 120.062 -0.509 0.018 -0.006 0.250
H51 C51 #13 C41 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C61 C51 #13 H51 37 37 5 0 119.755 -0.816 0.025 -0.013 0.250
H51 C51 #13 C61 5 37 37 0 119.755 -0.816 0.003 -0.002 0.279
C11 C61 #14 C51 37 37 37 0 120.932 0.955 0.026 -0.026 -0.411
C51 C61 #14 C11 37 37 37 0 120.932 0.955 0.025 -0.025 -0.411
C11 C61 #14 H61 37 37 5 0 120.968 0.397 0.026 0.006 0.250
H61 C61 #14 C11 5 37 37 0 120.968 0.397 0.002 0.001 0.279
C51 C61 #14 H61 37 37 5 0 118.061 -2.510 0.025 -0.039 0.250
H61 C61 #14 C51 5 37 37 0 118.061 -2.510 0.002 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1873
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 C11 #9 40 10 3 37 22.099 -0.214 -0.020
N2 N1 C11 C1 #4 40 10 37 3 -24.167 -0.256 -0.020
C1 N1 C11 N2 #3 3 10 37 40 26.477 -0.307 -0.020
N1 N2 C3 C5 #8 10 40 2 1 41.666 -0.190 -0.005
N1 N2 C5 C3 #6 10 40 1 2 -44.324 -0.215 -0.005
C3 N2 C5 N1 #2 2 40 1 10 46.963 -0.242 -0.005
S1 C1 N1 C2 #5 16 3 10 2 2.659 0.020 0.130
S1 C1 C2 N1 #2 16 3 2 10 -2.394 0.016 0.130
N1 C1 C2 S1 #1 10 3 2 16 2.096 0.013 0.130
C1 C2 C3 H2 #15 3 2 2 5 0.691 0.000 0.012
C1 C2 H2 C3 #6 3 2 5 2 -0.810 0.000 0.012
C3 C2 H2 C1 #4 2 2 5 3 0.848 0.000 0.012
N2 C3 C2 C4 #7 40 2 2 1 0.308 0.000 0.020
N2 C3 C4 C2 #5 40 2 1 2 -0.334 0.000 0.020
C2 C3 C4 N2 #3 2 2 1 40 0.347 0.000 0.020
N1 C11 C21 C61 #14 10 37 37 37 1.664 0.002 0.035
N1 C11 C61 C21 #10 10 37 37 37 -1.672 0.002 0.035
C21 C11 C61 N1 #2 37 37 37 10 1.621 0.002 0.035
C11 C21 C31 H21 #22 37 37 37 5 1.726 0.001 0.015
C11 C21 H21 C31 #11 37 37 5 37 -1.712 0.001 0.015
C31 C21 H21 C11 #9 37 37 5 37 1.683 0.001 0.015
C21 C31 C41 H31 #23 37 37 37 5 0.391 0.000 0.015
C21 C31 H31 C41 #12 37 37 5 37 -0.391 0.000 0.015
C41 C31 H31 C21 #10 37 37 5 37 0.392 0.000 0.015
C31 C41 C51 H41 #24 37 37 37 5 0.000 0.000 0.015
C31 C41 H41 C51 #13 37 37 5 37 0.000 0.000 0.015
C51 C41 H41 C31 #11 37 37 5 37 0.000 0.000 0.015
C41 C51 C61 H51 #25 37 37 37 5 -0.278 0.000 0.015
C41 C51 H51 C61 #14 37 37 5 37 0.278 0.000 0.015
C61 C51 H51 C41 #12 37 37 5 37 -0.277 0.000 0.015
C11 C61 C51 H61 #26 37 37 37 5 1.974 0.001 0.015
C11 C61 H61 C51 #13 37 37 5 37 -1.975 0.001 0.015
C51 C61 H61 C11 #9 37 37 5 37 1.919 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3621
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #2 N2 16 3 10 40 0 -174.810 0.049 0.000 6.000 0.000
S1 C1 #4 N1 #2 C11 16 3 10 37 0 -22.788 0.900 0.000 6.000 0.000
S1 C1 #4 C2 #5 C3 16 3 2 2 1 175.716 0.014 0.000 2.500 0.000
S1 C1 #4 C2 #5 H2 16 3 2 5 1 -3.440 0.009 0.000 2.500 0.000
N1 N2 #3 C3 #6 C2 10 40 2 2 0 1.041 0.001 0.000 3.700 0.000
N1 N2 #3 C3 #6 C4 10 40 2 1 0 -178.596 0.002 0.000 3.700 0.000
N1 N2 #3 C5 #8 H15 10 40 1 5 0 -172.391 0.010 0.000 0.000 0.250
N1 N2 #3 C5 #8 H25 10 40 1 5 0 -53.510 0.007 0.000 0.000 0.250
N1 N2 #3 C5 #8 H35 10 40 1 5 0 67.315 0.009 0.000 0.000 0.250
N1 C1 #4 C2 #5 C3 10 3 2 2 1 -1.789 0.476 0.095 1.583 0.380
N1 C1 #4 C2 #5 H2 10 3 2 5 1 179.055 0.001 0.000 1.395 0.227
N1 C11 #9 C21 #10 C31 10 37 37 37 0 -179.170 0.001 0.000 7.000 0.000
N1 C11 #9 C21 #10 H21 10 37 37 5 0 2.829 0.017 0.000 7.000 0.000
N1 C11 #9 C61 #14 C51 10 37 37 37 0 179.068 0.002 0.000 7.000 0.000
N1 C11 #9 C61 #14 H61 10 37 37 5 0 1.370 0.004 0.000 7.000 0.000
N2 N1 #2 C1 #4 C2 40 10 3 2 2 2.420 0.011 0.000 6.000 0.000
N2 N1 #2 C11 #9 C21 40 10 37 37 0 19.872 0.693 0.000 6.000 0.000
N2 N1 #2 C11 #9 C61 40 10 37 37 0 -158.183 0.829 0.000 6.000 0.000
N2 C3 #6 C2 #5 C1 40 2 2 3 0 0.454 0.001 0.000 12.000 0.000
N2 C3 #6 C2 #5 H2 40 2 2 5 0 179.570 0.001 0.000 12.000 0.000
N2 C3 #6 C4 #7 H14 40 2 1 5 0 -54.243 0.000 0.000 0.000 0.000
N2 C3 #6 C4 #7 H24 40 2 1 5 0 66.088 0.000 0.000 0.000 0.000
N2 C3 #6 C4 #7 H34 40 2 1 5 0 -173.927 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #3 C3 3 10 40 2 0 -2.168 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #3 C5 3 10 40 1 0 -135.465 0.000 0.000 0.000 0.000
C1 N1 #2 C11 #9 C21 3 10 37 37 0 -129.429 3.580 0.000 6.000 0.000
C1 N1 #2 C11 #9 C61 3 10 37 37 0 52.516 3.778 0.000 6.000 0.000
C1 C2 #5 C3 #6 C4 3 2 2 1 0 -179.922 0.000 0.000 12.000 0.000
C2 C1 #4 N1 #2 C11 2 3 10 37 2 154.442 1.117 0.000 6.000 0.000
C2 C3 #6 N2 #3 C5 2 2 40 1 0 131.458 2.078 0.000 3.700 0.000
C2 C3 #6 C4 #7 H14 2 2 1 5 0 126.166 -0.686 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H24 2 2 1 5 0 -113.503 -0.714 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H34 2 2 1 5 0 6.482 -0.026 0.501 -0.410 -0.535
C3 N2 #3 N1 #2 C11 2 40 10 37 0 -156.651 0.000 0.000 0.000 0.000
C3 N2 #3 C5 #8 H15 2 40 1 5 0 60.758 0.000 0.000 0.000 0.250
C3 N2 #3 C5 #8 H25 2 40 1 5 0 179.639 0.000 0.000 0.000 0.250
C3 N2 #3 C5 #8 H35 2 40 1 5 0 -59.535 0.000 0.000 0.000 0.250
C4 C3 #6 N2 #3 C5 1 2 40 1 0 -48.179 2.055 0.000 3.700 0.000
C4 C3 #6 C2 #5 H2 1 2 2 5 0 -0.806 0.002 0.000 12.000 0.000
C5 N2 #3 N1 #2 C11 1 40 10 37 0 70.052 0.000 0.000 0.000 0.000
C11 C21 #10 C31 #11 C41 37 37 37 37 0 0.497 0.001 0.000 7.000 0.000
C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.052 0.002 0.000 7.000 0.000
C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.314 0.000 0.000 7.000 0.000
C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000
C21 C11 #9 C61 #14 C51 37 37 37 37 0 0.963 0.002 0.000 7.000 0.000
C21 C11 #9 C61 #14 H61 37 37 37 5 0 -176.735 0.023 0.000 7.000 0.000
C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.181 0.000 0.000 7.000 0.000
C21 C31 #11 C41 #12 H41 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000
C31 C21 #10 C11 #9 C61 37 37 37 37 0 -1.056 0.002 0.000 7.000 0.000
C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.272 0.000 0.000 7.000 0.000
C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.406 0.001 0.000 7.000 0.000
C41 C31 #11 C21 #10 H21 37 37 37 5 0 178.532 0.005 0.000 7.000 0.000
C41 C51 #13 C61 #14 H61 37 37 37 5 0 177.449 0.014 0.000 7.000 0.000
C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.729 0.000 0.000 7.000 0.000
C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.056 0.002 0.000 7.000 0.000
C61 C51 #13 C41 #12 H41 37 37 37 5 0 179.784 0.000 0.000 7.000 0.000
H21 C21 #10 C31 #11 H31 5 37 37 5 0 -1.017 0.002 0.000 7.000 0.000
H31 C31 #11 C41 #12 H41 5 37 37 5 0 -0.327 0.000 0.000 7.000 0.000
H41 C41 #12 C51 #13 H51 5 37 37 5 0 -0.538 0.001 0.000 7.000 0.000
H51 C51 #13 C61 #14 H61 5 37 37 5 0 -2.230 0.011 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 14.2862
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
41.960 25.863 55.263 -29.400 8.616 7.481
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #3 S1 #1 3.948 -0.044 0.408 -0.452 11.577 4.358 0.119
C3 #6 S1 #1 3.858 0.105 0.760 -0.656 0.925 4.459 0.128
C4 #7 S1 #1 5.245 -0.061 0.011 -0.071 -3.294 4.372 0.118
C4 #7 N1 #2 3.695 -0.059 0.145 -0.204 -1.443 3.914 0.070
C4 #7 C1 #4 3.720 -0.055 0.150 -0.204 3.886 3.961 0.068
C5 #8 S1 #1 5.085 -0.071 0.016 -0.088 -9.071 4.372 0.118
C5 #8 C1 #4 3.504 0.009 0.310 -0.301 11.008 3.961 0.068
C5 #8 C2 #5 3.492 0.080 0.444 -0.364 -3.520 4.075 0.067
C5 #8 C4 #7 3.082 0.577 1.242 -0.665 4.057 3.938 0.068
C11 #9 S1 #1 3.392 1.644 3.147 -1.503 -3.217 4.459 0.128
C11 #9 C2 #5 3.671 0.029 0.351 -0.323 -1.062 4.193 0.068
C11 #9 C3 #6 3.567 0.103 0.491 -0.388 -0.308 4.193 0.068
C11 #9 C5 #8 3.103 0.843 1.620 -0.777 3.411 4.075 0.067
C21 #10 S1 #1 4.625 -0.121 0.080 -0.201 4.049 4.459 0.128
C21 #10 N2 #3 2.871 2.122 3.386 -1.264 6.256 4.055 0.068
C21 #10 C1 #4 3.660 -0.007 0.271 -0.278 -4.286 4.095 0.067
C21 #10 C2 #5 4.523 -0.057 0.025 -0.082 1.477 4.193 0.068
C21 #10 C3 #6 4.107 -0.067 0.088 -0.155 0.458 4.193 0.068
C21 #10 C5 #8 3.316 0.291 0.799 -0.508 -5.463 4.075 0.067
C31 #11 N1 #2 3.743 -0.043 0.186 -0.229 1.547 4.055 0.068
C31 #11 N2 #3 4.256 -0.063 0.036 -0.099 5.657 4.055 0.068
C31 #11 C5 #8 4.529 -0.050 0.017 -0.067 -4.015 4.075 0.067
C41 #12 N1 #2 4.243 -0.063 0.038 -0.101 1.822 4.055 0.068
C41 #12 C11 #9 2.819 3.646 5.401 -1.755 -1.524 4.193 0.068
C51 #13 S1 #1 4.593 -0.123 0.087 -0.211 4.077 4.459 0.128
C51 #13 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068
C51 #13 C1 #4 4.515 -0.052 0.019 -0.070 -4.644 4.095 0.067
C51 #13 C21 #10 2.780 4.162 6.075 -1.913 1.980 4.193 0.068
C61 #14 S1 #1 3.387 1.681 3.200 -1.519 5.508 4.459 0.128
C61 #14 N2 #3 3.726 -0.040 0.196 -0.236 4.839 4.055 0.068
C61 #14 C1 #4 3.167 0.682 1.391 -0.709 -4.943 4.095 0.067
C61 #14 C2 #5 4.553 -0.056 0.023 -0.079 1.467 4.193 0.068
C61 #14 C3 #6 4.719 -0.048 0.015 -0.062 0.399 4.193 0.068
C61 #14 C5 #8 4.222 -0.063 0.042 -0.105 -4.304 4.075 0.067
C61 #14 C31 #11 2.785 4.089 5.981 -1.891 1.976 4.193 0.068
H2 #15 S1 #1 3.057 0.764 1.320 -0.557 -4.568 4.159 0.038
H2 #15 N1 #2 3.356 -0.025 0.063 -0.088 -1.722 3.563 0.030
H2 #15 N2 #3 3.321 -0.022 0.072 -0.094 -5.420 3.563 0.030
H2 #15 C4 #7 2.892 0.154 0.387 -0.232 1.755 3.599 0.028
H14 #16 N2 #3 2.802 0.234 0.517 -0.282 0.000 3.563 0.030
H14 #16 C2 #5 3.250 0.030 0.164 -0.134 0.000 3.793 0.025
H14 #16 C5 #8 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H24 #17 N2 #3 2.885 0.143 0.377 -0.234 0.000 3.563 0.030
H24 #17 C2 #5 3.187 0.053 0.205 -0.152 0.000 3.793 0.025
H24 #17 C5 #8 2.917 0.132 0.352 -0.220 0.000 3.599 0.028
H34 #18 N2 #3 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030
H34 #18 C2 #5 2.666 0.831 1.310 -0.479 0.000 3.793 0.025
H34 #18 H2 #15 2.612 0.006 0.106 -0.099 0.000 2.970 0.022
H15 #19 N1 #2 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030
H15 #19 C2 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H15 #19 C3 #6 2.778 0.517 0.886 -0.369 0.000 3.793 0.025
H15 #19 C4 #7 2.836 0.214 0.477 -0.263 0.000 3.599 0.028
H15 #19 C11 #9 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025
H15 #19 C21 #10 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025
H15 #19 H14 #16 2.847 -0.020 0.037 -0.057 0.000 2.970 0.022
H15 #19 H24 #17 2.508 0.041 0.171 -0.130 0.000 2.970 0.022
H25 #20 N1 #2 2.686 0.432 0.802 -0.370 0.000 3.563 0.030
H25 #20 C3 #6 3.395 -0.004 0.098 -0.101 0.000 3.793 0.025
H25 #20 C11 #9 2.820 0.428 0.762 -0.334 0.000 3.793 0.025
H25 #20 C21 #10 2.784 0.503 0.866 -0.363 0.000 3.793 0.025
H25 #20 C31 #11 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025
H25 #20 C61 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025
H35 #21 N1 #2 2.773 0.276 0.578 -0.302 0.000 3.563 0.030
H35 #21 C1 #4 3.615 -0.027 0.029 -0.057 0.000 3.633 0.027
H35 #21 C2 #5 3.586 -0.021 0.050 -0.071 0.000 3.793 0.025
H35 #21 C3 #6 2.777 0.519 0.889 -0.369 0.000 3.793 0.025
H35 #21 C4 #7 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H35 #21 C11 #9 3.590 -0.021 0.049 -0.070 0.000 3.793 0.025
H35 #21 H24 #17 2.967 -0.022 0.022 -0.043 0.000 2.970 0.022
H21 #22 N1 #2 2.696 0.411 0.773 -0.362 -2.136 3.563 0.030
H21 #22 N2 #3 2.557 0.796 1.304 -0.507 -9.345 3.563 0.030
H21 #22 C1 #4 3.876 -0.024 0.012 -0.036 5.400 3.633 0.027
H21 #22 C3 #6 3.728 -0.024 0.031 -0.055 -0.504 3.793 0.025
H21 #22 C5 #8 3.003 0.072 0.253 -0.182 6.021 3.599 0.028
H21 #22 C41 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H21 #22 C51 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025
H21 #22 C61 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H21 #22 H25 #20 2.618 0.005 0.103 -0.098 0.000 2.970 0.022
H31 #23 C11 #9 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025
H31 #23 C51 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H31 #23 C61 #14 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H31 #23 H21 #22 2.460 0.066 0.212 -0.147 2.233 2.970 0.022
H41 #24 C11 #9 3.905 -0.024 0.017 -0.041 1.473 3.793 0.025
H41 #24 C21 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H41 #24 C61 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H41 #24 H31 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H51 #25 C11 #9 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025
H51 #25 C21 #10 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025
H51 #25 C31 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H51 #25 H41 #24 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H61 #26 S1 #1 2.894 1.435 2.225 -0.790 -6.430 4.159 0.038
H61 #26 N1 #2 2.712 0.380 0.729 -0.349 -2.124 3.563 0.030
H61 #26 C1 #4 3.031 0.071 0.249 -0.178 6.881 3.633 0.027
H61 #26 C21 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H61 #26 C31 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H61 #26 C41 #12 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H61 #26 H51 #25 2.450 0.072 0.222 -0.151 2.242 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DARZEB
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 1
C41 #5 37 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 37 C81 #10 37 C31 #11 1 C32 #12 1
O4 #13 6 H31 #14 5 H32 #15 5 H33 #16 5
H34 #17 5 H35 #18 5 H41 #19 5 H42 #20 21
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N=N N3 #3 NN=N C4 #4 CR
C41 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 CB C81 #10 CB C31 #11 CR C32 #12 CR
O4 #13 OR H31 #14 HC H32 #15 HC H33 #16 HC
H34 #17 HC H35 #18 HC H41 #19 HC H42 #20 HOR
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 N2 #2 -0.062 N3 #3 -0.538 C4 #4 0.724
C41 #5 -0.143 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.150 C81 #10 0.179 C31 #11 0.300 C32 #12 0.000
O4 #13 -0.680 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.400
H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C41 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C81 #10 0.000 C31 #11 0.000 C32 #12 0.000
O4 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.51092
Bond Stretching 1.79093
Angle Bending 9.87146
Out-of-Plane Bending -0.80493
Stretch-Bend 0.49121
Bond Torsion
Rotatable Bonds -0.80602
Ring Bonds 2.41789
Total Torsion 1.61187
Nonbonded
vdW Repulsion 51.00883
vdW Attraction -25.13152
Net vdW 25.87731
Electrostatic -41.34876
RMS gradient = 2.20E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 9 0 1.253 1.243 0.010 0.055 7.256
N1 #1 C81 #10 9 37 1 1.406 1.393 0.013 0.061 5.529
N2 #2 N3 #3 9 10 0 1.372 1.347 0.025 0.197 4.480
N3 #3 C4 #4 10 1 0 1.448 1.436 0.012 0.044 4.664
N3 #3 C31 #11 10 1 0 1.461 1.436 0.025 0.193 4.664
C4 #4 C41 #5 1 37 0 1.488 1.486 0.002 0.001 4.957
C4 #4 O4 #13 1 6 0 1.413 1.418 -0.005 0.010 5.047
C4 #4 H41 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C41 #5 C5 #6 37 37 0 1.401 1.374 0.027 0.271 5.573
C41 #5 C81 #10 37 37 0 1.394 1.374 0.020 0.152 5.573
C5 #6 C6 #7 37 37 0 1.394 1.374 0.020 0.154 5.573
C5 #6 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C6 #7 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #8 C8 #9 37 37 0 1.397 1.374 0.023 0.205 5.573
C7 #8 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #9 C81 #10 37 37 0 1.398 1.374 0.024 0.228 5.573
C8 #9 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C31 #11 C32 #12 1 1 0 1.520 1.508 0.012 0.042 4.258
C31 #11 H31 #14 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #11 H32 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C32 #12 H33 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #12 H34 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C32 #12 H35 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
O4 #13 H42 #20 6 21 0 0.974 0.972 0.002 0.002 7.794
TOTAL BOND STRAIN ENERGY = 1.7909
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C81 9 9 37 1 120.294 108.014 12.280 4.223 1.397
N1 N2 #2 N3 9 9 10 0 120.270 109.154 11.116 3.793 1.518
N2 N3 #3 C4 9 10 1 0 119.871 117.005 2.866 0.200 1.132
N2 N3 #3 C31 9 10 1 0 114.891 117.005 -2.114 0.113 1.132
C4 N3 #3 C31 1 10 1 0 118.910 117.909 1.001 0.024 1.117
N3 C4 #4 C41 10 1 37 0 110.275 110.423 -0.148 0.001 1.107
N3 C4 #4 O4 10 1 6 0 107.385 108.568 -1.183 0.044 1.432
N3 C4 #4 H41 10 1 5 0 109.682 107.646 2.036 0.066 0.740
C41 C4 #4 O4 37 1 6 0 109.353 107.978 1.375 0.036 0.878
C41 C4 #4 H41 37 1 5 0 110.290 109.491 0.799 0.009 0.627
O4 C4 #4 H41 6 1 5 0 109.806 108.577 1.229 0.026 0.781
C4 C41 #5 C5 1 37 37 0 123.318 120.419 2.899 0.145 0.803
C4 C41 #5 C81 1 37 37 0 115.893 120.419 -4.526 0.372 0.803
C5 C41 #5 C81 37 37 37 0 120.777 119.977 0.800 0.009 0.669
C41 C5 #6 C6 37 37 37 0 119.781 119.977 -0.196 0.001 0.669
C41 C5 #6 H5 37 37 5 0 120.328 120.571 -0.243 0.001 0.563
C6 C5 #6 H5 37 37 5 0 119.890 120.571 -0.681 0.006 0.563
C5 C6 #7 C7 37 37 37 0 119.906 119.977 -0.071 0.000 0.669
C5 C6 #7 H6 37 37 5 0 120.064 120.571 -0.506 0.003 0.563
C7 C6 #7 H6 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C6 C7 #8 C8 37 37 37 0 119.962 119.977 -0.015 0.000 0.669
C6 C7 #8 H7 37 37 5 0 120.095 120.571 -0.476 0.003 0.563
C8 C7 #8 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563
C7 C8 #9 C81 37 37 37 0 120.656 119.977 0.679 0.007 0.669
C7 C8 #9 H8 37 37 5 0 119.782 120.571 -0.789 0.008 0.563
C81 C8 #9 H8 37 37 5 0 119.561 120.571 -1.010 0.013 0.563
N1 C81 #10 C41 9 37 37 1 121.796 121.003 0.793 0.013 0.974
N1 C81 #10 C8 9 37 37 1 119.255 121.003 -1.748 0.066 0.974
C41 C81 #10 C8 37 37 37 0 118.910 119.977 -1.067 0.017 0.669
N3 C31 #11 C32 10 1 1 0 112.984 109.960 3.024 0.206 1.050
N3 C31 #11 H31 10 1 5 0 108.208 107.646 0.562 0.005 0.740
N3 C31 #11 H32 10 1 5 0 108.780 107.646 1.134 0.021 0.740
C32 C31 #11 H31 1 1 5 0 108.222 110.549 -2.327 0.077 0.636
C32 C31 #11 H32 1 1 5 0 110.980 110.549 0.431 0.003 0.636
H31 C31 #11 H32 5 1 5 0 107.484 108.836 -1.352 0.021 0.516
C31 C32 #12 H33 1 1 5 0 110.930 110.549 0.381 0.002 0.636
C31 C32 #12 H34 1 1 5 0 110.192 110.549 -0.357 0.002 0.636
C31 C32 #12 H35 1 1 5 0 111.650 110.549 1.101 0.017 0.636
H33 C32 #12 H34 5 1 5 0 108.315 108.836 -0.521 0.003 0.516
H33 C32 #12 H35 5 1 5 0 107.939 108.836 -0.897 0.009 0.516
H34 C32 #12 H35 5 1 5 0 107.688 108.836 -1.148 0.015 0.516
C4 O4 #13 H42 1 6 21 0 102.498 106.503 -4.005 0.287 0.793
TOTAL ANGLE STRAIN ENERGY = 9.8715
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C81 9 9 37 2 120.294 12.280 0.010 0.096 0.300
C81 N1 #1 N2 37 9 9 2 120.294 12.280 0.013 0.116 0.300
N1 N2 #2 N3 9 9 10 0 120.270 11.116 0.010 0.087 0.300
N3 N2 #2 N1 10 9 9 0 120.270 11.116 0.025 0.212 0.300
N2 N3 #3 C4 9 10 1 0 119.871 2.866 0.025 0.055 0.300
C4 N3 #3 N2 1 10 9 0 119.871 2.866 0.012 0.025 0.300
N2 N3 #3 C31 9 10 1 0 114.891 -2.114 0.025 -0.040 0.300
C31 N3 #3 N2 1 10 9 0 114.891 -2.114 0.025 -0.039 0.300
C4 N3 #3 C31 1 10 1 0 118.910 1.001 0.012 0.002 0.063
C31 N3 #3 C4 1 10 1 0 118.910 1.001 0.025 0.004 0.063
N3 C4 #4 C41 10 1 37 0 110.275 -0.148 0.012 -0.001 0.300
C41 C4 #4 N3 37 1 10 0 110.275 -0.148 0.002 0.000 0.300
N3 C4 #4 O4 10 1 6 0 107.385 -1.183 0.012 -0.010 0.300
O4 C4 #4 N3 6 1 10 0 107.385 -1.183 -0.005 0.005 0.300
N3 C4 #4 H41 10 1 5 0 109.682 2.036 0.012 0.016 0.261
H41 C4 #4 N3 5 1 10 0 109.682 2.036 0.001 0.000 0.043
C41 C4 #4 O4 37 1 6 0 109.353 1.375 0.002 0.001 0.160
O4 C4 #4 C41 6 1 37 0 109.353 1.375 -0.005 -0.006 0.310
C41 C4 #4 H41 37 1 5 0 110.290 0.799 0.002 0.001 0.287
H41 C4 #4 C41 5 1 37 0 110.290 0.799 0.001 0.000 0.074
O4 C4 #4 H41 6 1 5 0 109.806 1.229 -0.005 -0.007 0.436
H41 C4 #4 O4 5 1 6 0 109.806 1.229 0.001 0.000 0.013
C4 C41 #5 C5 1 37 37 0 123.318 2.899 0.002 0.005 0.485
C5 C41 #5 C4 37 37 1 0 123.318 2.899 0.027 0.060 0.311
C4 C41 #5 C81 1 37 37 0 115.893 -4.526 0.002 -0.008 0.485
C81 C41 #5 C4 37 37 1 0 115.893 -4.526 0.020 -0.070 0.311
C5 C41 #5 C81 37 37 37 0 120.777 0.800 0.027 -0.022 -0.411
C81 C41 #5 C5 37 37 37 0 120.777 0.800 0.020 -0.016 -0.411
C41 C5 #6 C6 37 37 37 0 119.781 -0.196 0.027 0.005 -0.411
C6 C5 #6 C41 37 37 37 0 119.781 -0.196 0.020 0.004 -0.411
C41 C5 #6 H5 37 37 5 0 120.328 -0.243 0.027 -0.004 0.250
H5 C5 #6 C41 5 37 37 0 120.328 -0.243 0.003 -0.001 0.279
C6 C5 #6 H5 37 37 5 0 119.890 -0.681 0.020 -0.009 0.250
H5 C5 #6 C6 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279
C5 C6 #7 C7 37 37 37 0 119.906 -0.071 0.020 0.001 -0.411
C7 C6 #7 C5 37 37 37 0 119.906 -0.071 0.020 0.001 -0.411
C5 C6 #7 H6 37 37 5 0 120.064 -0.506 0.020 -0.006 0.250
H6 C6 #7 C5 5 37 37 0 120.064 -0.506 0.003 -0.001 0.279
C7 C6 #7 H6 37 37 5 0 120.029 -0.542 0.020 -0.007 0.250
H6 C6 #7 C7 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C6 C7 #8 C8 37 37 37 0 119.962 -0.015 0.020 0.000 -0.411
C8 C7 #8 C6 37 37 37 0 119.962 -0.015 0.023 0.000 -0.411
C6 C7 #8 H7 37 37 5 0 120.095 -0.476 0.020 -0.006 0.250
H7 C7 #8 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279
C8 C7 #8 H7 37 37 5 0 119.940 -0.631 0.023 -0.009 0.250
H7 C7 #8 C8 5 37 37 0 119.940 -0.631 0.003 -0.001 0.279
C7 C8 #9 C81 37 37 37 0 120.656 0.679 0.023 -0.016 -0.411
C81 C8 #9 C7 37 37 37 0 120.656 0.679 0.024 -0.017 -0.411
C7 C8 #9 H8 37 37 5 0 119.782 -0.789 0.023 -0.011 0.250
H8 C8 #9 C7 5 37 37 0 119.782 -0.789 0.003 -0.002 0.279
C81 C8 #9 H8 37 37 5 0 119.561 -1.010 0.024 -0.015 0.250
H8 C8 #9 C81 5 37 37 0 119.561 -1.010 0.003 -0.002 0.279
N1 C81 #10 C41 9 37 37 1 121.796 0.793 0.013 0.007 0.300
C41 C81 #10 N1 37 37 9 1 121.796 0.793 0.020 0.012 0.300
N1 C81 #10 C8 9 37 37 1 119.255 -1.748 0.013 -0.016 0.300
C8 C81 #10 N1 37 37 9 1 119.255 -1.748 0.024 -0.032 0.300
C41 C81 #10 C8 37 37 37 0 118.910 -1.067 0.020 0.022 -0.411
C8 C81 #10 C41 37 37 37 0 118.910 -1.067 0.024 0.027 -0.411
N3 C31 #11 C32 10 1 1 0 112.984 3.024 0.025 0.063 0.338
C32 C31 #11 N3 1 1 10 0 112.984 3.024 0.012 0.017 0.187
N3 C31 #11 H31 10 1 5 0 108.208 0.562 0.025 0.009 0.261
H31 C31 #11 N3 5 1 10 0 108.208 0.562 0.004 0.000 0.043
N3 C31 #11 H32 10 1 5 0 108.780 1.134 0.025 0.018 0.261
H32 C31 #11 N3 5 1 10 0 108.780 1.134 0.002 0.000 0.043
C32 C31 #11 H31 1 1 5 0 108.222 -2.327 0.012 -0.016 0.227
H31 C31 #11 C32 5 1 1 0 108.222 -2.327 0.004 -0.002 0.070
C32 C31 #11 H32 1 1 5 0 110.980 0.431 0.012 0.003 0.227
H32 C31 #11 C32 5 1 1 0 110.980 0.431 0.002 0.000 0.070
H31 C31 #11 H32 5 1 5 0 107.484 -1.352 0.004 -0.001 0.115
H32 C31 #11 H31 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115
C31 C32 #12 H33 1 1 5 0 110.930 0.381 0.012 0.003 0.227
H33 C32 #12 C31 5 1 1 0 110.930 0.381 0.002 0.000 0.070
C31 C32 #12 H34 1 1 5 0 110.192 -0.357 0.012 -0.002 0.227
H34 C32 #12 C31 5 1 1 0 110.192 -0.357 0.001 0.000 0.070
C31 C32 #12 H35 1 1 5 0 111.650 1.101 0.012 0.007 0.227
H35 C32 #12 C31 5 1 1 0 111.650 1.101 0.001 0.000 0.070
H33 C32 #12 H34 5 1 5 0 108.315 -0.521 0.002 0.000 0.115
H34 C32 #12 H33 5 1 5 0 108.315 -0.521 0.001 0.000 0.115
H33 C32 #12 H35 5 1 5 0 107.939 -0.897 0.002 -0.001 0.115
H35 C32 #12 H33 5 1 5 0 107.939 -0.897 0.001 0.000 0.115
H34 C32 #12 H35 5 1 5 0 107.688 -1.148 0.001 0.000 0.115
H35 C32 #12 H34 5 1 5 0 107.688 -1.148 0.001 0.000 0.115
C4 O4 #13 H42 1 6 21 0 102.498 -4.005 -0.005 0.013 0.256
H42 O4 #13 C4 21 6 1 0 102.498 -4.005 0.002 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4912
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N3 C4 C31 #11 9 10 1 1 25.405 -0.283 -0.020
N2 N3 C31 C4 #4 9 10 1 1 -24.212 -0.257 -0.020
C4 N3 C31 N2 #2 1 10 1 9 25.150 -0.277 -0.020
C4 C41 C5 C81 #10 1 37 37 37 -1.109 0.001 0.040
C4 C41 C81 C5 #6 1 37 37 37 1.030 0.001 0.040
C5 C41 C81 C4 #4 37 37 37 1 -1.079 0.001 0.040
C41 C5 C6 H5 #21 37 37 37 5 0.261 0.000 0.015
C41 C5 H5 C6 #7 37 37 5 37 -0.262 0.000 0.015
C6 C5 H5 C41 #5 37 37 5 37 0.261 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 0.290 0.000 0.015
C5 C6 H6 C7 #8 37 37 5 37 -0.291 0.000 0.015
C7 C6 H6 C5 #6 37 37 5 37 0.291 0.000 0.015
C6 C7 C8 H7 #23 37 37 37 5 0.466 0.000 0.015
C6 C7 H7 C8 #9 37 37 5 37 -0.467 0.000 0.015
C8 C7 H7 C6 #7 37 37 5 37 0.466 0.000 0.015
C7 C8 C81 H8 #24 37 37 37 5 0.271 0.000 0.015
C7 C8 H8 C81 #10 37 37 5 37 -0.269 0.000 0.015
C81 C8 H8 C7 #8 37 37 5 37 0.268 0.000 0.015
N1 C81 C41 C8 #9 9 37 37 37 -2.006 0.003 0.035
N1 C81 C8 C41 #5 9 37 37 37 1.954 0.003 0.035
C41 C81 C8 N1 #1 37 37 37 9 -1.948 0.003 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 9 9 10 1 0 -27.951 1.318 0.000 6.000 0.000
N1 N2 #2 N3 #3 C31 9 9 10 1 0 -179.725 0.000 0.000 6.000 0.000
N1 C81 #10 C41 #5 C4 9 37 37 1 0 -1.847 0.007 0.000 7.000 0.000
N1 C81 #10 C41 #5 C5 9 37 37 37 0 176.954 0.020 0.000 7.000 0.000
N1 C81 #10 C8 #9 C7 9 37 37 37 0 -177.773 0.011 0.000 7.000 0.000
N1 C81 #10 C8 #9 H8 9 37 37 5 0 1.915 0.008 0.000 7.000 0.000
N2 N1 #1 C81 #10 C41 9 9 37 37 1 16.737 0.149 0.000 1.800 0.000
N2 N1 #1 C81 #10 C8 9 9 37 37 1 -165.562 0.112 0.000 1.800 0.000
N2 N3 #3 C4 #4 C41 9 10 1 37 0 39.479 0.079 0.000 0.000 0.300
N2 N3 #3 C4 #4 O4 9 10 1 6 0 -79.590 0.072 0.000 0.000 0.300
N2 N3 #3 C4 #4 H41 9 10 1 5 0 161.130 0.067 0.000 0.000 0.300
N2 N3 #3 C31 #11 C32 9 10 1 1 0 -139.094 0.231 0.000 0.000 0.300
N2 N3 #3 C31 #11 H31 9 10 1 5 0 -19.286 0.230 0.000 0.000 0.300
N2 N3 #3 C31 #11 H32 9 10 1 5 0 97.196 0.205 0.000 0.000 0.300
N3 N2 #2 N1 #1 C81 10 9 9 37 0 -1.785 0.012 0.000 12.000 0.000
N3 C4 #4 C41 #5 C5 10 1 37 37 0 157.547 0.062 0.000 0.000 0.200
N3 C4 #4 C41 #5 C81 10 1 37 37 0 -23.686 0.132 0.000 0.000 0.200
N3 C4 #4 O4 #13 H42 10 1 6 21 0 37.041 0.064 0.000 0.000 0.200
N3 C31 #11 C32 #12 H33 10 1 1 5 0 54.577 0.009 0.000 0.000 0.427
N3 C31 #11 C32 #12 H34 10 1 1 5 0 174.518 0.009 0.000 0.000 0.427
N3 C31 #11 C32 #12 H35 10 1 1 5 0 -65.860 0.010 0.000 0.000 0.427
C4 N3 #3 C31 #11 C32 1 10 1 1 0 68.843 0.016 0.000 0.000 0.300
C4 N3 #3 C31 #11 H31 1 10 1 5 0 -171.349 0.039 0.000 0.000 0.779
C4 N3 #3 C31 #11 H32 1 10 1 5 0 -54.867 0.014 0.000 0.000 0.779
C4 C41 #5 C5 #6 C6 1 37 37 37 0 179.697 0.000 0.000 7.000 0.000
C4 C41 #5 C5 #6 H5 1 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C4 C41 #5 C81 #10 C8 1 37 37 37 0 -179.556 0.000 0.000 7.000 0.000
C41 C4 #4 N3 #3 C31 37 1 10 1 0 -169.868 0.021 0.000 0.000 0.300
C41 C4 #4 O4 #13 H42 37 1 6 21 0 -82.618 1.542 0.712 1.320 -0.507
C41 C5 #6 C6 #7 C7 37 37 37 37 0 -0.451 0.000 0.000 7.000 0.000
C41 C5 #6 C6 #7 H6 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C41 C81 #10 C8 #9 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
C41 C81 #10 C8 #9 H8 37 37 37 5 0 179.682 0.000 0.000 7.000 0.000
C5 C41 #5 C4 #4 O4 37 37 1 6 0 -84.590 0.054 0.000 0.000 0.150
C5 C41 #5 C4 #4 H41 37 37 1 5 0 36.256 -0.014 0.000 -0.420 0.391
C5 C41 #5 C81 #10 C8 37 37 37 37 0 -0.755 0.001 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000
C6 C5 #6 C41 #5 C81 37 37 37 37 0 0.988 0.002 0.000 7.000 0.000
C6 C7 #8 C8 #9 C81 37 37 37 37 0 0.532 0.001 0.000 7.000 0.000
C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.155 0.002 0.000 7.000 0.000
C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.248 0.001 0.000 7.000 0.000
C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000
C81 C41 #5 C4 #4 O4 37 37 1 6 0 94.177 0.091 0.000 0.000 0.150
C81 C41 #5 C4 #4 H41 37 37 1 5 0 -144.976 0.108 0.000 -0.420 0.391
C81 C41 #5 C5 #6 H5 37 37 37 5 0 -178.710 0.004 0.000 7.000 0.000
C81 C8 #9 C7 #8 H7 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C31 N3 #3 C4 #4 O4 1 10 1 6 0 71.064 0.024 0.000 0.000 0.300
C31 N3 #3 C4 #4 H41 1 10 1 5 0 -48.217 0.072 0.000 0.000 0.779
H31 C31 #11 C32 #12 H33 5 1 1 5 0 -65.222 -0.935 0.284 -1.386 0.314
H31 C31 #11 C32 #12 H34 5 1 1 5 0 54.719 -0.694 0.284 -1.386 0.314
H31 C31 #11 C32 #12 H35 5 1 1 5 0 174.341 -0.006 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H33 5 1 1 5 0 177.067 -0.002 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H34 5 1 1 5 0 -62.991 -0.892 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H35 5 1 1 5 0 56.630 -0.744 0.284 -1.386 0.314
H41 C4 #4 O4 #13 H42 5 1 6 21 0 156.242 0.098 0.596 -0.276 0.346
H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.417 0.000 0.000 7.000 0.000
H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.095 0.000 0.000 7.000 0.000
H7 C7 #8 C8 #9 H8 5 37 37 5 0 0.306 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.6119
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-16.277 25.877 51.009 -25.132 -41.349 -0.806
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.788 1.758 2.907 -1.149 -11.367 3.867 0.069
C41 #5 N2 #2 2.794 2.505 3.885 -1.380 0.779 4.015 0.066
C5 #6 N1 #1 3.725 -0.046 0.170 -0.217 1.771 4.015 0.066
C5 #6 N2 #2 4.190 -0.062 0.038 -0.100 0.728 4.015 0.066
C5 #6 N3 #3 3.710 -0.036 0.207 -0.243 5.348 4.055 0.068
C6 #7 N1 #1 4.211 -0.061 0.036 -0.097 2.092 4.015 0.066
C6 #7 C4 #4 3.806 -0.051 0.157 -0.208 -7.011 4.075 0.067
C7 #8 N1 #1 3.704 -0.042 0.183 -0.225 1.781 4.015 0.066
C7 #8 C4 #4 4.270 -0.062 0.036 -0.098 -8.342 4.075 0.067
C7 #8 C41 #5 2.785 4.101 5.996 -1.895 1.891 4.193 0.068
C8 #9 N2 #2 3.553 0.008 0.303 -0.295 0.643 4.015 0.066
C8 #9 N3 #3 4.034 -0.068 0.073 -0.141 6.565 4.055 0.068
C8 #9 C4 #4 3.736 -0.037 0.197 -0.234 -7.139 4.075 0.067
C8 #9 C5 #6 2.787 4.071 5.957 -1.886 1.975 4.193 0.068
C81 #10 N3 #3 2.655 4.707 6.786 -2.078 -8.872 4.055 0.068
C81 #10 C6 #7 2.806 3.803 5.607 -1.804 -2.341 4.193 0.068
C31 #11 N1 #1 3.557 -0.041 0.197 -0.239 -3.709 3.867 0.069
C31 #11 C41 #5 3.771 -0.044 0.176 -0.221 -2.807 4.075 0.067
C31 #11 C81 #10 4.112 -0.066 0.059 -0.125 4.286 4.075 0.067
C32 #12 N2 #2 3.615 -0.053 0.162 -0.215 0.000 3.867 0.069
C32 #12 C4 #4 3.141 0.423 1.011 -0.588 0.000 3.938 0.068
C32 #12 C41 #5 4.371 -0.057 0.027 -0.084 0.000 4.075 0.067
O4 #13 N1 #1 3.376 -0.040 0.215 -0.256 11.796 3.682 0.073
O4 #13 N2 #2 3.029 0.255 0.772 -0.517 3.411 3.682 0.073
O4 #13 C5 #6 3.206 0.268 0.743 -0.475 7.802 3.936 0.063
O4 #13 C6 #7 4.428 -0.044 0.013 -0.058 7.564 3.936 0.063
O4 #13 C8 #9 4.411 -0.045 0.014 -0.059 7.592 3.936 0.063
O4 #13 C81 #10 3.189 0.297 0.788 -0.492 -9.360 3.936 0.063
O4 #13 C31 #11 2.995 0.457 1.062 -0.606 -16.692 3.771 0.068
O4 #13 C32 #12 3.885 -0.065 0.046 -0.112 0.000 3.771 0.068
H31 #14 N1 #1 3.665 -0.029 0.016 -0.045 0.000 3.489 0.031
H31 #14 N2 #2 2.420 1.216 1.878 -0.661 0.000 3.489 0.031
H31 #14 C4 #4 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H32 #15 N2 #2 2.943 0.060 0.248 -0.188 0.000 3.489 0.031
H32 #15 C4 #4 2.736 0.365 0.697 -0.332 0.000 3.599 0.028
H32 #15 O4 #13 2.683 0.180 0.465 -0.284 0.000 3.325 0.035
H33 #16 N2 #2 3.689 -0.028 0.015 -0.043 0.000 3.489 0.031
H33 #16 N3 #3 2.723 0.358 0.697 -0.339 0.000 3.563 0.030
H33 #16 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H33 #16 H31 #14 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H33 #16 H32 #15 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H34 #17 N3 #3 3.421 -0.028 0.050 -0.078 0.000 3.563 0.030
H34 #17 H31 #14 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
H34 #17 H32 #15 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H35 #18 N3 #3 2.818 0.214 0.486 -0.272 0.000 3.563 0.030
H35 #18 C4 #4 2.939 0.114 0.324 -0.209 0.000 3.599 0.028
H35 #18 O4 #13 3.623 -0.029 0.012 -0.040 0.000 3.325 0.035
H35 #18 H31 #14 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H35 #18 H32 #15 2.509 0.040 0.169 -0.129 0.000 2.970 0.022
H41 #19 N1 #1 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031
H41 #19 N2 #2 3.323 -0.028 0.058 -0.086 0.000 3.489 0.031
H41 #19 C5 #6 2.727 0.645 1.060 -0.415 0.000 3.793 0.025
H41 #19 C81 #10 3.295 0.016 0.139 -0.123 0.000 3.793 0.025
H41 #19 C31 #11 2.702 0.431 0.790 -0.359 0.000 3.599 0.028
H41 #19 C32 #12 2.780 0.290 0.590 -0.299 0.000 3.599 0.028
H41 #19 H32 #15 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H41 #19 H33 #16 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H41 #19 H35 #18 2.248 0.297 0.559 -0.262 0.000 2.970 0.022
H42 #20 N2 #2 2.525 -0.018 0.021 -0.039 -3.199 2.561 0.018
H42 #20 N3 #3 2.223 0.023 0.119 -0.096 -23.585 2.602 0.017
H42 #20 C41 #5 2.648 0.292 0.611 -0.319 -5.299 3.403 0.031
H42 #20 C5 #6 3.710 -0.025 0.010 -0.036 -5.300 3.403 0.031
H42 #20 C81 #10 3.034 -0.002 0.130 -0.132 7.709 3.403 0.031
H42 #20 C31 #11 2.949 -0.008 0.123 -0.131 13.294 3.276 0.033
H42 #20 H32 #15 2.621 -0.017 0.047 -0.064 0.000 2.792 0.021
H42 #20 H41 #19 2.780 -0.021 0.022 -0.043 0.000 2.792 0.021
H5 #21 C4 #4 2.784 0.285 0.582 -0.297 9.540 3.599 0.028
H5 #21 C7 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H5 #21 C8 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H5 #21 C81 #10 3.414 -0.006 0.091 -0.098 1.931 3.793 0.025
H5 #21 O4 #13 3.296 -0.035 0.039 -0.075 -10.122 3.325 0.035
H5 #21 H41 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H6 #22 C41 #5 3.405 -0.005 0.094 -0.099 -1.552 3.793 0.025
H6 #22 C8 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #22 C81 #10 3.894 -0.024 0.018 -0.041 2.261 3.793 0.025
H6 #22 H5 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H7 #23 C41 #5 3.872 -0.024 0.019 -0.043 -1.823 3.793 0.025
H7 #23 C5 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H7 #23 C81 #10 3.411 -0.006 0.092 -0.098 1.932 3.793 0.025
H7 #23 H6 #22 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H8 #24 N1 #1 2.637 0.438 0.820 -0.382 -2.489 3.489 0.031
H8 #24 C41 #5 3.390 -0.003 0.099 -0.102 -1.558 3.793 0.025
H8 #24 C5 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #24 C6 #7 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #24 H7 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAVWEC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 BR2 #2 13 C1 #3 3 C2 #4 1
C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1
C7 #9 1 C8 #10 1 C9 #11 1 N1 #12 45
N2 #13 45 N3 #14 45 O1 #15 7 O2 #16 32
O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32
O7 #21 32 H1 #22 5 H2 #23 5 H3 #24 5
H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5
H8 #29 5 H9 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR BR2 #2 BR C1 #3 C=OR C2 #4 CR
C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR
C7 #9 CR C8 #10 CR C9 #11 CR N1 #12 NO2
N2 #13 NO2 N3 #14 NO2 O1 #15 O=CR O2 #16 O2N
O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N
O7 #21 O2N H1 #22 HC H2 #23 HC H3 #24 HC
H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC
H8 #29 HC H9 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.110 BR2 #2 -0.110 C1 #3 0.448 C2 #4 0.439
C3 #5 -0.028 C4 #6 -0.028 C5 #7 0.378 C6 #8 0.301
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.800
N2 #13 0.800 N3 #14 0.800 O1 #15 -0.570 O2 #16 -0.520
O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520
O7 #21 -0.520 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000
H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000
H8 #29 0.000 H9 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000
N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000
O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000
O7 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000
H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000
H8 #29 0.000 H9 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -44.65652
Bond Stretching 9.57411
Angle Bending 8.32307
Out-of-Plane Bending 0.62869
Stretch-Bend 2.77071
Bond Torsion
Rotatable Bonds 0.49181
Ring Bonds 1.21276
Total Torsion 1.70457
Nonbonded
vdW Repulsion 120.97879
vdW Attraction -68.74164
Net vdW 52.23715
Electrostatic -119.89482
RMS gradient = 1.54E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C3 #5 13 2 0 1.903 1.854 0.049 0.535 3.413
BR2 #2 C4 #6 13 2 0 1.899 1.854 0.045 0.447 3.413
C1 #3 C2 #4 3 1 0 1.532 1.492 0.040 0.447 4.190
C1 #3 C6 #8 3 1 0 1.531 1.492 0.039 0.431 4.190
C1 #3 O1 #15 3 7 0 1.232 1.222 0.010 0.084 12.950
C2 #4 C3 #5 1 2 0 1.532 1.482 0.050 0.736 4.539
C2 #4 C7 #9 1 1 0 1.542 1.508 0.034 0.323 4.258
C2 #4 N1 #12 1 45 0 1.536 1.480 0.056 0.786 3.844
C3 #5 C4 #6 2 2 0 1.359 1.333 0.026 0.453 9.505
C4 #6 C5 #7 2 1 0 1.556 1.482 0.074 1.533 4.539
C5 #7 C6 #8 1 1 0 1.559 1.508 0.051 0.725 4.258
C5 #7 C8 #10 1 1 0 1.557 1.508 0.049 0.673 4.258
C5 #7 N2 #13 1 45 0 1.545 1.480 0.065 1.021 3.844
C6 #8 C9 #11 1 1 0 1.555 1.508 0.047 0.618 4.258
C6 #8 N3 #14 1 45 0 1.532 1.480 0.052 0.667 3.844
C7 #9 H1 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #9 H2 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #9 H3 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H4 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #10 H5 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #10 H6 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #11 H7 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H8 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #11 H9 #30 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #12 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420
N1 #12 O3 #17 45 32 0 1.239 1.233 0.006 0.022 9.420
N2 #13 O4 #18 45 32 0 1.236 1.233 0.003 0.006 9.420
N2 #13 O5 #19 45 32 0 1.235 1.233 0.002 0.003 9.420
N3 #14 O6 #20 45 32 0 1.238 1.233 0.005 0.018 9.420
N3 #14 O7 #21 45 32 0 1.234 1.233 0.001 0.000 9.420
TOTAL BOND STRAIN ENERGY = 9.5741
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 1 3 1 0 116.866 118.016 -1.150 0.034 1.151
C2 C1 #3 O1 1 3 7 0 120.745 124.410 -3.665 0.283 0.938
C6 C1 #3 O1 1 3 7 0 122.034 124.410 -2.376 0.118 0.938
C1 C2 #4 C3 3 1 2 0 112.256 104.829 7.427 0.765 0.667
C1 C2 #4 C7 3 1 1 0 108.180 107.517 0.663 0.007 0.777
C1 C2 #4 N1 3 1 45 0 104.963 104.281 0.682 0.012 1.221
C3 C2 #4 C7 2 1 1 0 113.518 109.445 4.073 0.260 0.736
C3 C2 #4 N1 2 1 45 0 108.123 103.978 4.145 0.451 1.232
C7 C2 #4 N1 1 1 45 0 109.435 105.028 4.407 0.494 1.197
BR1 C3 #5 C2 13 2 1 0 113.383 115.395 -2.012 0.087 0.964
BR1 C3 #5 C4 13 2 2 0 122.225 122.717 -0.492 0.005 0.867
C2 C3 #5 C4 1 2 2 0 124.392 122.141 2.251 0.073 0.672
BR2 C4 #6 C3 13 2 2 0 121.489 122.717 -1.228 0.029 0.867
BR2 C4 #6 C5 13 2 1 0 115.115 115.395 -0.280 0.002 0.964
C3 C4 #6 C5 2 2 1 0 123.397 122.141 1.256 0.023 0.672
C4 C5 #7 C6 2 1 1 0 109.428 109.445 -0.017 0.000 0.736
C4 C5 #7 C8 2 1 1 0 113.358 109.445 3.913 0.240 0.736
C4 C5 #7 N2 2 1 45 0 103.698 103.978 -0.280 0.002 1.232
C6 C5 #7 C8 1 1 1 0 110.494 109.608 0.886 0.015 0.851
C6 C5 #7 N2 1 1 45 0 110.909 105.028 5.881 0.870 1.197
C8 C5 #7 N2 1 1 45 0 108.774 105.028 3.746 0.359 1.197
C1 C6 #8 C5 3 1 1 0 112.066 107.517 4.549 0.341 0.777
C1 C6 #8 C9 3 1 1 0 108.298 107.517 0.781 0.010 0.777
C1 C6 #8 N3 3 1 45 0 107.037 104.281 2.756 0.199 1.221
C5 C6 #8 C9 1 1 1 0 111.402 109.608 1.794 0.059 0.851
C5 C6 #8 N3 1 1 45 0 112.644 105.028 7.616 1.441 1.197
C9 C6 #8 N3 1 1 45 0 105.015 105.028 -0.013 0.000 1.197
C2 C7 #9 H1 1 1 5 0 111.636 110.549 1.087 0.016 0.636
C2 C7 #9 H2 1 1 5 0 111.537 110.549 0.988 0.014 0.636
C2 C7 #9 H3 1 1 5 0 112.781 110.549 2.232 0.068 0.636
H1 C7 #9 H2 5 1 5 0 106.736 108.836 -2.100 0.051 0.516
H1 C7 #9 H3 5 1 5 0 106.881 108.836 -1.955 0.044 0.516
H2 C7 #9 H3 5 1 5 0 106.913 108.836 -1.923 0.042 0.516
C5 C8 #10 H4 1 1 5 0 113.559 110.549 3.010 0.124 0.636
C5 C8 #10 H5 1 1 5 0 112.378 110.549 1.829 0.046 0.636
C5 C8 #10 H6 1 1 5 0 111.255 110.549 0.706 0.007 0.636
H4 C8 #10 H5 5 1 5 0 105.446 108.836 -3.390 0.133 0.516
H4 C8 #10 H6 5 1 5 0 106.516 108.836 -2.320 0.062 0.516
H5 C8 #10 H6 5 1 5 0 107.229 108.836 -1.607 0.030 0.516
C6 C9 #11 H7 1 1 5 0 112.202 110.549 1.653 0.038 0.636
C6 C9 #11 H8 1 1 5 0 111.963 110.549 1.414 0.028 0.636
C6 C9 #11 H9 1 1 5 0 111.596 110.549 1.047 0.015 0.636
H7 C9 #11 H8 5 1 5 0 107.017 108.836 -1.819 0.038 0.516
H7 C9 #11 H9 5 1 5 0 106.708 108.836 -2.128 0.052 0.516
H8 C9 #11 H9 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
C2 N1 #12 O2 1 45 32 0 117.222 118.182 -0.960 0.026 1.260
C2 N1 #12 O3 1 45 32 0 118.093 118.182 -0.089 0.000 1.260
O2 N1 #12 O3 32 45 32 0 124.658 128.036 -3.378 0.376 1.467
C5 N2 #13 O4 1 45 32 0 118.362 118.182 0.180 0.001 1.260
C5 N2 #13 O5 1 45 32 0 116.385 118.182 -1.797 0.090 1.260
O4 N2 #13 O5 32 45 32 0 125.180 128.036 -2.856 0.267 1.467
C6 N3 #14 O6 1 45 32 0 117.169 118.182 -1.013 0.029 1.260
C6 N3 #14 O7 1 45 32 0 118.516 118.182 0.334 0.003 1.260
O6 N3 #14 O7 32 45 32 0 124.118 128.036 -3.918 0.507 1.467
TOTAL ANGLE STRAIN ENERGY = 8.3231
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 1 3 1 0 116.866 -1.150 0.040 -0.041 0.358
C6 C1 #3 C2 1 3 1 0 116.866 -1.150 0.039 -0.041 0.358
C2 C1 #3 O1 1 3 7 0 120.745 -3.665 0.040 -0.057 0.154
O1 C1 #3 C2 7 3 1 0 120.745 -3.665 0.010 -0.075 0.856
C6 C1 #3 O1 1 3 7 0 122.034 -2.376 0.039 -0.036 0.154
O1 C1 #3 C6 7 3 1 0 122.034 -2.376 0.010 -0.049 0.856
C1 C2 #4 C3 3 1 2 0 112.256 7.427 0.040 0.016 0.022
C3 C2 #4 C1 2 1 3 0 112.256 7.427 0.050 0.192 0.206
C1 C2 #4 C7 3 1 1 0 108.180 0.663 0.040 0.006 0.092
C7 C2 #4 C1 1 1 3 0 108.180 0.663 0.034 0.012 0.211
C1 C2 #4 N1 3 1 45 0 104.963 0.682 0.040 0.021 0.300
N1 C2 #4 C1 45 1 3 0 104.963 0.682 0.056 0.029 0.300
C3 C2 #4 C7 2 1 1 0 113.518 4.073 0.050 0.100 0.197
C7 C2 #4 C3 1 1 2 0 113.518 4.073 0.034 0.047 0.136
C3 C2 #4 N1 2 1 45 0 108.123 4.145 0.050 0.156 0.300
N1 C2 #4 C3 45 1 2 0 108.123 4.145 0.056 0.176 0.300
C7 C2 #4 N1 1 1 45 0 109.435 4.407 0.034 0.111 0.300
N1 C2 #4 C7 45 1 1 0 109.435 4.407 0.056 0.187 0.300
BR1 C3 #5 C2 13 2 1 0 113.383 -2.012 0.049 -0.124 0.500
C2 C3 #5 BR1 1 2 13 0 113.383 -2.012 0.050 -0.076 0.300
BR1 C3 #5 C4 13 2 2 0 122.225 -0.492 0.049 -0.030 0.500
C4 C3 #5 BR1 2 2 13 0 122.225 -0.492 0.026 -0.010 0.300
C2 C3 #5 C4 1 2 2 0 124.392 2.251 0.050 0.057 0.203
C4 C3 #5 C2 2 2 1 0 124.392 2.251 0.026 0.031 0.207
BR2 C4 #6 C3 13 2 2 0 121.489 -1.228 0.045 -0.069 0.500
C3 C4 #6 BR2 2 2 13 0 121.489 -1.228 0.026 -0.024 0.300
BR2 C4 #6 C5 13 2 1 0 115.115 -0.280 0.045 -0.016 0.500
C5 C4 #6 BR2 1 2 13 0 115.115 -0.280 0.074 -0.016 0.300
C3 C4 #6 C5 2 2 1 0 123.397 1.256 0.026 0.017 0.207
C5 C4 #6 C3 1 2 2 0 123.397 1.256 0.074 0.047 0.203
C4 C5 #7 C6 2 1 1 0 109.428 -0.017 0.074 -0.001 0.197
C6 C5 #7 C4 1 1 2 0 109.428 -0.017 0.051 0.000 0.136
C4 C5 #7 C8 2 1 1 0 113.358 3.913 0.074 0.143 0.197
C8 C5 #7 C4 1 1 2 0 113.358 3.913 0.049 0.066 0.136
C4 C5 #7 N2 2 1 45 0 103.698 -0.280 0.074 -0.016 0.300
N2 C5 #7 C4 45 1 2 0 103.698 -0.280 0.065 -0.014 0.300
C6 C5 #7 C8 1 1 1 0 110.494 0.886 0.051 0.023 0.206
C8 C5 #7 C6 1 1 1 0 110.494 0.886 0.049 0.023 0.206
C6 C5 #7 N2 1 1 45 0 110.909 5.881 0.051 0.227 0.300
N2 C5 #7 C6 45 1 1 0 110.909 5.881 0.065 0.287 0.300
C8 C5 #7 N2 1 1 45 0 108.774 3.746 0.049 0.139 0.300
N2 C5 #7 C8 45 1 1 0 108.774 3.746 0.065 0.183 0.300
C1 C6 #8 C5 3 1 1 0 112.066 4.549 0.039 0.041 0.092
C5 C6 #8 C1 1 1 3 0 112.066 4.549 0.051 0.123 0.211
C1 C6 #8 C9 3 1 1 0 108.298 0.781 0.039 0.007 0.092
C9 C6 #8 C1 1 1 3 0 108.298 0.781 0.047 0.019 0.211
C1 C6 #8 N3 3 1 45 0 107.037 2.756 0.039 0.082 0.300
N3 C6 #8 C1 45 1 3 0 107.037 2.756 0.052 0.107 0.300
C5 C6 #8 C9 1 1 1 0 111.402 1.794 0.051 0.047 0.206
C9 C6 #8 C5 1 1 1 0 111.402 1.794 0.047 0.044 0.206
C5 C6 #8 N3 1 1 45 0 112.644 7.616 0.051 0.294 0.300
N3 C6 #8 C5 45 1 1 0 112.644 7.616 0.052 0.297 0.300
C9 C6 #8 N3 1 1 45 0 105.015 -0.013 0.047 0.000 0.300
N3 C6 #8 C9 45 1 1 0 105.015 -0.013 0.052 -0.001 0.300
C2 C7 #9 H1 1 1 5 0 111.636 1.087 0.034 0.021 0.227
H1 C7 #9 C2 5 1 1 0 111.636 1.087 0.002 0.000 0.070
C2 C7 #9 H2 1 1 5 0 111.537 0.988 0.034 0.019 0.227
H2 C7 #9 C2 5 1 1 0 111.537 0.988 0.004 0.001 0.070
C2 C7 #9 H3 1 1 5 0 112.781 2.232 0.034 0.043 0.227
H3 C7 #9 C2 5 1 1 0 112.781 2.232 0.003 0.001 0.070
H1 C7 #9 H2 5 1 5 0 106.736 -2.100 0.002 -0.001 0.115
H2 C7 #9 H1 5 1 5 0 106.736 -2.100 0.004 -0.003 0.115
H1 C7 #9 H3 5 1 5 0 106.881 -1.955 0.002 -0.001 0.115
H3 C7 #9 H1 5 1 5 0 106.881 -1.955 0.003 -0.002 0.115
H2 C7 #9 H3 5 1 5 0 106.913 -1.923 0.004 -0.002 0.115
H3 C7 #9 H2 5 1 5 0 106.913 -1.923 0.003 -0.002 0.115
C5 C8 #10 H4 1 1 5 0 113.559 3.010 0.049 0.084 0.227
H4 C8 #10 C5 5 1 1 0 113.559 3.010 0.003 0.001 0.070
C5 C8 #10 H5 1 1 5 0 112.378 1.829 0.049 0.051 0.227
H5 C8 #10 C5 5 1 1 0 112.378 1.829 0.001 0.000 0.070
C5 C8 #10 H6 1 1 5 0 111.255 0.706 0.049 0.020 0.227
H6 C8 #10 C5 5 1 1 0 111.255 0.706 0.003 0.000 0.070
H4 C8 #10 H5 5 1 5 0 105.446 -3.390 0.003 -0.003 0.115
H5 C8 #10 H4 5 1 5 0 105.446 -3.390 0.001 -0.001 0.115
H4 C8 #10 H6 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115
H6 C8 #10 H4 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115
H5 C8 #10 H6 5 1 5 0 107.229 -1.607 0.001 -0.001 0.115
H6 C8 #10 H5 5 1 5 0 107.229 -1.607 0.003 -0.001 0.115
C6 C9 #11 H7 1 1 5 0 112.202 1.653 0.047 0.044 0.227
H7 C9 #11 C6 5 1 1 0 112.202 1.653 0.002 0.000 0.070
C6 C9 #11 H8 1 1 5 0 111.963 1.414 0.047 0.038 0.227
H8 C9 #11 C6 5 1 1 0 111.963 1.414 0.004 0.001 0.070
C6 C9 #11 H9 1 1 5 0 111.596 1.047 0.047 0.028 0.227
H9 C9 #11 C6 5 1 1 0 111.596 1.047 0.004 0.001 0.070
H7 C9 #11 H8 5 1 5 0 107.017 -1.819 0.002 -0.001 0.115
H8 C9 #11 H7 5 1 5 0 107.017 -1.819 0.004 -0.002 0.115
H7 C9 #11 H9 5 1 5 0 106.708 -2.128 0.002 -0.001 0.115
H9 C9 #11 H7 5 1 5 0 106.708 -2.128 0.004 -0.003 0.115
H8 C9 #11 H9 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
H9 C9 #11 H8 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
C2 N1 #12 O2 1 45 32 0 117.222 -0.960 0.056 -0.041 0.300
O2 N1 #12 C2 32 45 1 0 117.222 -0.960 0.005 -0.004 0.300
C2 N1 #12 O3 1 45 32 0 118.093 -0.089 0.056 -0.004 0.300
O3 N1 #12 C2 32 45 1 0 118.093 -0.089 0.006 0.000 0.300
O2 N1 #12 O3 32 45 32 0 124.658 -3.378 0.005 -0.013 0.300
O3 N1 #12 O2 32 45 32 0 124.658 -3.378 0.006 -0.015 0.300
C5 N2 #13 O4 1 45 32 0 118.362 0.180 0.065 0.009 0.300
O4 N2 #13 C5 32 45 1 0 118.362 0.180 0.003 0.000 0.300
C5 N2 #13 O5 1 45 32 0 116.385 -1.797 0.065 -0.088 0.300
O5 N2 #13 C5 32 45 1 0 116.385 -1.797 0.002 -0.003 0.300
O4 N2 #13 O5 32 45 32 0 125.180 -2.856 0.003 -0.006 0.300
O5 N2 #13 O4 32 45 32 0 125.180 -2.856 0.002 -0.004 0.300
C6 N3 #14 O6 1 45 32 0 117.169 -1.013 0.052 -0.039 0.300
O6 N3 #14 C6 32 45 1 0 117.169 -1.013 0.005 -0.004 0.300
C6 N3 #14 O7 1 45 32 0 118.516 0.334 0.052 0.013 0.300
O7 N3 #14 C6 32 45 1 0 118.516 0.334 0.001 0.000 0.300
O6 N3 #14 O7 32 45 32 0 124.118 -3.918 0.005 -0.015 0.300
O7 N3 #14 O6 32 45 32 0 124.118 -3.918 0.001 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 2.7707
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #15 1 3 1 7 -5.758 0.106 0.146
C2 C1 O1 C6 #8 1 3 7 1 5.977 0.114 0.146
C6 C1 O1 C2 #4 1 3 7 1 -6.060 0.118 0.146
BR1 C3 C2 C4 #6 13 2 1 2 -0.077 0.000 0.020
BR1 C3 C4 C2 #4 13 2 2 1 0.083 0.000 0.020
C2 C3 C4 BR1 #1 1 2 2 13 -0.085 0.000 0.020
BR2 C4 C3 C5 #7 13 2 2 1 0.094 0.000 0.020
BR2 C4 C5 C3 #5 13 2 1 2 -0.088 0.000 0.020
C3 C4 C5 BR2 #2 2 2 1 13 0.096 0.000 0.020
C2 N1 O2 O3 #17 1 45 32 32 1.585 0.008 0.150
C2 N1 O3 O2 #16 1 45 32 32 -1.598 0.008 0.150
O2 N1 O3 C2 #4 32 45 32 1 1.713 0.010 0.150
C5 N2 O4 O5 #19 1 45 32 32 2.631 0.023 0.150
C5 N2 O5 O4 #18 1 45 32 32 -2.584 0.022 0.150
O4 N2 O5 C5 #7 32 45 32 1 2.832 0.026 0.150
C6 N3 O6 O7 #21 1 45 32 32 4.299 0.061 0.150
C6 N3 O7 O6 #20 1 45 32 32 -4.353 0.062 0.150
O6 N3 O7 C6 #8 32 45 32 1 4.620 0.070 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6287
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C3 #5 C2 #4 C1 13 2 1 3 0 -179.140 0.000 0.000 0.000 0.000
BR1 C3 #5 C2 #4 C7 13 2 1 1 0 -56.065 0.000 0.000 0.000 0.000
BR1 C3 #5 C2 #4 N1 13 2 1 45 0 65.553 0.000 0.000 0.000 0.000
BR1 C3 #5 C4 #6 BR2 13 2 2 13 0 -3.008 0.033 0.000 12.000 0.000
BR1 C3 #5 C4 #6 C5 13 2 2 1 0 176.879 0.036 0.000 12.000 0.000
BR2 C4 #6 C3 #5 C2 13 2 2 1 0 176.891 0.035 0.000 12.000 0.000
BR2 C4 #6 C5 #7 C6 13 2 1 1 0 158.428 0.000 0.000 0.000 0.000
BR2 C4 #6 C5 #7 C8 13 2 1 1 0 34.600 0.000 0.000 0.000 0.000
BR2 C4 #6 C5 #7 N2 13 2 1 45 0 -83.181 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 3 1 2 2 0 0.953 -1.004 -0.577 -0.482 -0.427
C1 C2 #4 C7 #9 H1 3 1 1 5 0 76.092 -0.104 -0.256 0.058 0.000
C1 C2 #4 C7 #9 H2 3 1 1 5 0 -43.221 -0.194 -0.256 0.058 0.000
C1 C2 #4 C7 #9 H3 3 1 1 5 0 -163.550 -0.001 -0.256 0.058 0.000
C1 C2 #4 N1 #12 O2 3 1 45 32 0 -77.847 0.020 0.000 0.000 0.100
C1 C2 #4 N1 #12 O3 3 1 45 32 0 103.949 0.083 0.000 0.000 0.100
C1 C6 #8 C5 #7 C4 3 1 1 2 0 47.443 0.031 0.000 0.000 0.300
C1 C6 #8 C5 #7 C8 3 1 1 1 0 172.939 0.003 0.066 -0.156 0.143
C1 C6 #8 C5 #7 N2 3 1 1 45 0 -66.358 0.008 0.000 0.000 0.300
C1 C6 #8 C9 #11 H7 3 1 1 5 0 -78.229 -0.099 -0.256 0.058 0.000
C1 C6 #8 C9 #11 H8 3 1 1 5 0 161.411 -0.001 -0.256 0.058 0.000
C1 C6 #8 C9 #11 H9 3 1 1 5 0 41.474 -0.198 -0.256 0.058 0.000
C1 C6 #8 N3 #14 O6 3 1 45 32 0 -73.899 0.013 0.000 0.000 0.100
C1 C6 #8 N3 #14 O7 3 1 45 32 0 110.995 0.095 0.000 0.000 0.100
C2 C1 #3 C6 #8 C5 1 3 1 1 0 -53.492 0.212 0.103 0.177 0.545
C2 C1 #3 C6 #8 C9 1 3 1 1 0 69.790 0.260 0.103 0.177 0.545
C2 C1 #3 C6 #8 N3 1 3 1 45 0 -177.460 0.002 0.000 0.000 0.550
C2 C3 #5 C4 #6 C5 1 2 2 1 0 -3.221 -0.365 -0.403 12.000 0.000
C3 C2 #4 C1 #3 C6 2 1 3 1 0 27.705 0.308 0.000 0.000 0.550
C3 C2 #4 C1 #3 O1 2 1 3 7 0 -158.998 0.143 -0.758 0.112 0.563
C3 C2 #4 C7 #9 H1 2 1 1 5 0 -49.194 0.041 0.321 -0.411 0.144
C3 C2 #4 C7 #9 H2 2 1 1 5 0 -168.507 0.000 0.321 -0.411 0.144
C3 C2 #4 C7 #9 H3 2 1 1 5 0 71.164 -0.144 0.321 -0.411 0.144
C3 C2 #4 N1 #12 O2 2 1 45 32 0 42.151 0.020 0.000 0.000 0.100
C3 C2 #4 N1 #12 O3 2 1 45 32 0 -136.053 0.083 0.000 0.000 0.100
C3 C4 #6 C5 #7 C6 2 2 1 1 0 -21.466 -0.891 -0.494 0.274 -0.630
C3 C4 #6 C5 #7 C8 2 2 1 1 0 -145.294 -0.347 -0.494 0.274 -0.630
C3 C4 #6 C5 #7 N2 2 2 1 45 0 96.925 -0.440 0.000 0.000 -0.650
C4 C3 #5 C2 #4 C7 2 2 1 1 0 124.028 -0.544 -0.494 0.274 -0.630
C4 C3 #5 C2 #4 N1 2 2 1 45 0 -114.354 -0.636 0.000 0.000 -0.650
C4 C5 #7 C6 #8 C9 2 1 1 1 0 -74.074 0.293 -0.295 0.438 0.584
C4 C5 #7 C6 #8 N3 2 1 1 45 0 168.216 0.028 0.000 0.000 0.300
C4 C5 #7 C8 #10 H4 2 1 1 5 0 -65.926 -0.113 0.321 -0.411 0.144
C4 C5 #7 C8 #10 H5 2 1 1 5 0 174.487 0.000 0.321 -0.411 0.144
C4 C5 #7 C8 #10 H6 2 1 1 5 0 54.232 -0.013 0.321 -0.411 0.144
C4 C5 #7 N2 #13 O4 2 1 45 32 0 98.436 0.071 0.000 0.000 0.100
C4 C5 #7 N2 #13 O5 2 1 45 32 0 -78.627 0.022 0.000 0.000 0.100
C5 C6 #8 C1 #3 O1 1 1 3 7 0 133.304 0.490 0.825 0.139 0.325
C5 C6 #8 C9 #11 H7 1 1 1 5 0 45.453 0.260 0.639 -0.630 0.264
C5 C6 #8 C9 #11 H8 1 1 1 5 0 -74.906 -0.146 0.639 -0.630 0.264
C5 C6 #8 C9 #11 H9 1 1 1 5 0 165.156 0.007 0.639 -0.630 0.264
C5 C6 #8 N3 #14 O6 1 1 45 32 0 162.489 0.020 0.000 0.000 0.100
C5 C6 #8 N3 #14 O7 1 1 45 32 0 -12.617 0.089 0.000 0.000 0.100
C6 C1 #3 C2 #4 C7 1 3 1 1 0 -98.323 0.605 0.103 0.177 0.545
C6 C1 #3 C2 #4 N1 1 3 1 45 0 144.916 0.347 0.000 0.000 0.550
C6 C5 #7 C8 #10 H4 1 1 1 5 0 170.829 0.003 0.639 -0.630 0.264
C6 C5 #7 C8 #10 H5 1 1 1 5 0 51.242 0.150 0.639 -0.630 0.264
C6 C5 #7 C8 #10 H6 1 1 1 5 0 -69.013 -0.101 0.639 -0.630 0.264
C6 C5 #7 N2 #13 O4 1 1 45 32 0 -144.201 0.065 0.000 0.000 0.100
C6 C5 #7 N2 #13 O5 1 1 45 32 0 38.736 0.028 0.000 0.000 0.100
C7 C2 #4 C1 #3 O1 1 1 3 7 0 74.973 0.697 0.825 0.139 0.325
C7 C2 #4 N1 #12 O2 1 1 45 32 0 166.256 0.012 0.000 0.000 0.100
C7 C2 #4 N1 #12 O3 1 1 45 32 0 -11.948 0.091 0.000 0.000 0.100
C8 C5 #7 C6 #8 C9 1 1 1 1 0 51.422 0.516 0.103 0.681 0.332
C8 C5 #7 C6 #8 N3 1 1 1 45 0 -66.287 0.008 0.000 0.000 0.300
C8 C5 #7 N2 #13 O4 1 1 45 32 0 -22.485 0.069 0.000 0.000 0.100
C8 C5 #7 N2 #13 O5 1 1 45 32 0 160.452 0.024 0.000 0.000 0.100
C9 C6 #8 C1 #3 O1 1 1 3 7 0 -103.414 0.716 0.825 0.139 0.325
C9 C6 #8 C5 #7 N2 1 1 1 45 0 172.126 0.013 0.000 0.000 0.300
C9 C6 #8 N3 #14 O6 1 1 45 32 0 41.072 0.023 0.000 0.000 0.100
C9 C6 #8 N3 #14 O7 1 1 45 32 0 -134.034 0.087 0.000 0.000 0.100
N1 C2 #4 C1 #3 O1 45 1 3 7 0 -41.788 0.262 0.000 0.400 0.400
N1 C2 #4 C7 #9 H1 45 1 1 5 0 -170.077 0.020 0.000 0.000 0.300
N1 C2 #4 C7 #9 H2 45 1 1 5 0 70.610 0.023 0.000 0.000 0.300
N1 C2 #4 C7 #9 H3 45 1 1 5 0 -49.718 0.021 0.000 0.000 0.300
N2 C5 #7 C6 #8 N3 45 1 1 45 0 54.416 0.006 0.000 0.000 0.300
N2 C5 #7 C8 #10 H4 45 1 1 5 0 48.861 0.025 0.000 0.000 0.300
N2 C5 #7 C8 #10 H5 45 1 1 5 0 -70.727 0.023 0.000 0.000 0.300
N2 C5 #7 C8 #10 H6 45 1 1 5 0 169.019 0.024 0.000 0.000 0.300
N3 C6 #8 C1 #3 O1 45 1 3 7 0 9.337 0.387 0.000 0.400 0.400
N3 C6 #8 C9 #11 H7 45 1 1 5 0 167.679 0.030 0.000 0.000 0.300
N3 C6 #8 C9 #11 H8 45 1 1 5 0 47.320 0.032 0.000 0.000 0.300
N3 C6 #8 C9 #11 H9 45 1 1 5 0 -72.617 0.032 0.000 0.000 0.300
TOTAL TORSION STRAIN ENERGY = 1.7046
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-67.166 52.237 120.979 -68.742 -119.895 0.492
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
BR2 #2 BR1 #1 3.367 3.672 7.657 -3.984 0.882 4.332 0.389
C1 #3 BR1 #1 4.270 -0.154 0.118 -0.271 -2.841 4.175 0.157
C1 #3 BR2 #2 4.791 -0.101 0.026 -0.127 -3.380 4.175 0.157
C2 #4 BR2 #2 4.319 -0.147 0.095 -0.243 -2.755 4.157 0.156
C4 #6 C1 #3 2.895 2.122 3.378 -1.257 -1.068 4.095 0.067
C5 #7 BR1 #1 4.346 -0.145 0.088 -0.233 -2.358 4.157 0.156
C5 #7 C2 #4 3.082 0.576 1.241 -0.664 13.222 3.938 0.068
C6 #8 BR1 #1 4.752 -0.102 0.027 -0.129 -2.291 4.157 0.156
C6 #8 BR2 #2 4.256 -0.152 0.115 -0.267 -1.916 4.157 0.156
C6 #8 C3 #5 2.883 2.095 3.339 -1.244 -0.721 4.075 0.067
C7 #9 BR1 #1 3.273 1.203 2.670 -1.468 0.000 4.157 0.156
C7 #9 C4 #6 3.678 -0.020 0.239 -0.260 0.000 4.075 0.067
C7 #9 C5 #7 4.226 -0.058 0.027 -0.085 0.000 3.938 0.068
C7 #9 C6 #8 3.451 0.027 0.347 -0.320 0.000 3.938 0.068
C8 #10 BR2 #2 3.135 2.257 4.195 -1.938 0.000 4.157 0.156
C8 #10 C1 #3 3.928 -0.068 0.075 -0.143 0.000 3.961 0.068
C8 #10 C2 #4 4.491 -0.045 0.012 -0.057 0.000 3.938 0.068
C8 #10 C3 #5 3.812 -0.051 0.154 -0.206 0.000 4.075 0.067
C9 #11 BR1 #1 4.969 -0.081 0.015 -0.096 0.000 4.157 0.156
C9 #11 BR2 #2 4.669 -0.111 0.034 -0.145 0.000 4.157 0.156
C9 #11 C2 #4 3.164 0.374 0.936 -0.562 0.000 3.938 0.068
C9 #11 C3 #5 3.375 0.202 0.655 -0.453 0.000 4.075 0.067
C9 #11 C4 #6 3.174 0.609 1.282 -0.673 0.000 4.075 0.067
C9 #11 C7 #9 3.338 0.114 0.511 -0.397 0.000 3.938 0.068
C9 #11 C8 #10 2.954 1.051 1.922 -0.871 0.000 3.938 0.068
N1 #12 BR1 #1 3.274 1.441 3.066 -1.625 -6.592 4.193 0.163
N1 #12 BR2 #2 5.101 -0.077 0.012 -0.090 -5.671 4.193 0.163
N1 #12 C4 #6 3.529 0.080 0.456 -0.376 -1.569 4.115 0.069
N1 #12 C5 #7 4.096 -0.068 0.049 -0.116 24.242 3.984 0.070
N1 #12 C6 #8 3.776 -0.061 0.138 -0.198 15.683 3.984 0.070
N1 #12 C9 #11 4.609 -0.043 0.010 -0.054 0.000 3.984 0.070
N2 #13 BR1 #1 5.001 -0.086 0.016 -0.102 -5.784 4.193 0.163
N2 #13 BR2 #2 3.469 0.508 1.627 -1.119 -6.227 4.193 0.163
N2 #13 C1 #3 3.109 0.676 1.399 -0.723 28.248 4.006 0.070
N2 #13 C2 #4 3.723 -0.053 0.164 -0.217 30.931 3.984 0.070
N2 #13 C3 #5 3.328 0.338 0.887 -0.549 -1.663 4.115 0.069
N2 #13 C9 #11 3.936 -0.070 0.082 -0.151 0.000 3.984 0.070
N2 #13 N1 #12 4.209 -0.067 0.041 -0.108 49.871 4.028 0.072
N3 #14 C2 #4 3.893 -0.069 0.094 -0.162 22.199 3.984 0.070
N3 #14 C3 #5 4.356 -0.062 0.033 -0.095 -1.700 4.115 0.069
N3 #14 C4 #6 3.914 -0.062 0.130 -0.192 -1.417 4.115 0.069
N3 #14 C8 #10 3.119 0.593 1.276 -0.684 0.000 3.984 0.070
N3 #14 N2 #13 3.000 1.234 2.207 -0.973 52.241 4.028 0.072
O1 #15 C3 #5 3.667 -0.048 0.139 -0.187 1.077 3.916 0.061
O1 #15 C4 #6 4.080 -0.057 0.036 -0.093 1.292 3.916 0.061
O1 #15 C5 #7 3.595 -0.062 0.113 -0.174 -14.739 3.747 0.067
O1 #15 C7 #9 3.073 0.248 0.730 -0.482 0.000 3.747 0.067
O1 #15 C9 #11 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067
O1 #15 N1 #12 2.743 1.703 2.816 -1.113 -40.647 3.805 0.067
O1 #15 N2 #13 3.824 -0.067 0.063 -0.130 -39.077 3.805 0.067
O1 #15 N3 #14 2.674 2.272 3.581 -1.309 -41.678 3.805 0.067
O2 #16 BR1 #1 3.529 0.083 0.804 -0.721 5.307 4.049 0.147
O2 #16 BR2 #2 4.835 -0.077 0.014 -0.092 3.888 4.049 0.147
O2 #16 C1 #3 2.993 0.577 1.244 -0.668 -19.066 3.823 0.068
O2 #16 C3 #5 2.758 2.370 3.688 -1.318 1.301 3.955 0.064
O2 #16 C4 #6 3.492 0.012 0.301 -0.290 1.375 3.955 0.064
O2 #16 C5 #7 4.046 -0.061 0.030 -0.091 -15.953 3.795 0.069
O2 #16 C6 #8 4.105 -0.058 0.025 -0.082 -12.518 3.795 0.069
O2 #16 C7 #9 3.644 -0.064 0.116 -0.180 0.000 3.795 0.069
O2 #16 N2 #13 3.744 -0.068 0.100 -0.168 -36.404 3.850 0.070
O2 #16 O1 #15 3.320 -0.057 0.182 -0.239 29.205 3.559 0.076
O3 #17 BR1 #1 3.929 -0.143 0.216 -0.359 4.774 4.049 0.147
O3 #17 C1 #3 3.239 0.117 0.518 -0.401 -17.640 3.823 0.068
O3 #17 C3 #5 3.514 0.002 0.280 -0.278 1.025 3.955 0.064
O3 #17 C7 #9 2.670 2.308 3.644 -1.337 0.000 3.795 0.069
O3 #17 O1 #15 3.213 -0.024 0.271 -0.295 30.161 3.559 0.076
O4 #18 BR2 #2 3.588 0.013 0.660 -0.647 5.221 4.049 0.147
O4 #18 C1 #3 4.337 -0.046 0.013 -0.060 -17.634 3.823 0.068
O4 #18 C3 #5 4.283 -0.053 0.023 -0.076 1.124 3.955 0.064
O4 #18 C4 #6 3.194 0.324 0.840 -0.516 1.126 3.955 0.064
O4 #18 C6 #8 3.619 -0.062 0.126 -0.188 -10.630 3.795 0.069
O4 #18 C8 #10 2.707 1.983 3.209 -1.226 0.000 3.795 0.069
O4 #18 N3 #14 3.864 -0.070 0.067 -0.137 -35.282 3.850 0.070
O5 #19 BR2 #2 4.281 -0.133 0.072 -0.204 4.385 4.049 0.147
O5 #19 C1 #3 2.747 1.797 2.953 -1.155 -27.654 3.823 0.068
O5 #19 C2 #4 3.400 -0.011 0.271 -0.282 -21.992 3.795 0.069
O5 #19 C3 #5 3.411 0.060 0.397 -0.337 1.407 3.955 0.064
O5 #19 C4 #6 2.985 0.923 1.719 -0.796 1.203 3.955 0.064
O5 #19 C6 #8 2.803 1.311 2.292 -0.982 -13.675 3.795 0.069
O5 #19 C8 #10 3.634 -0.064 0.120 -0.183 0.000 3.795 0.069
O5 #19 C9 #11 4.329 -0.046 0.012 -0.058 0.000 3.795 0.069
O5 #19 N1 #12 3.491 -0.027 0.238 -0.265 -39.001 3.850 0.070
O5 #19 N3 #14 3.136 0.299 0.829 -0.530 -43.343 3.850 0.070
O5 #19 O1 #15 3.166 -0.001 0.324 -0.325 30.600 3.559 0.076
O5 #19 O2 #16 2.916 0.402 1.023 -0.621 30.274 3.620 0.076
O6 #20 C1 #3 2.990 0.584 1.256 -0.671 -19.082 3.823 0.068
O6 #20 C5 #7 3.686 -0.067 0.100 -0.167 -13.119 3.795 0.069
O6 #20 C8 #10 4.119 -0.057 0.024 -0.081 0.000 3.795 0.069
O6 #20 C9 #11 2.688 2.146 3.427 -1.282 0.000 3.795 0.069
O6 #20 N2 #13 4.225 -0.055 0.021 -0.076 -32.302 3.850 0.070
O6 #20 O1 #15 2.865 0.405 1.025 -0.620 33.767 3.559 0.076
O7 #21 C1 #3 3.325 0.043 0.381 -0.339 -17.190 3.823 0.068
O7 #21 C4 #6 4.257 -0.055 0.025 -0.079 1.131 3.955 0.064
O7 #21 C5 #7 2.758 1.596 2.684 -1.088 -17.454 3.795 0.069
O7 #21 C8 #10 3.068 0.340 0.889 -0.549 0.000 3.795 0.069
O7 #21 C9 #11 3.473 -0.037 0.209 -0.246 0.000 3.795 0.069
O7 #21 N2 #13 2.647 2.993 4.563 -1.570 -51.205 3.850 0.070
O7 #21 O1 #15 3.503 -0.075 0.093 -0.168 27.702 3.559 0.076
O7 #21 O4 #18 3.200 0.012 0.353 -0.341 27.633 3.620 0.076
O7 #21 O5 #19 2.901 0.439 1.081 -0.642 30.425 3.620 0.076
H1 #22 BR1 #1 3.478 -0.004 0.227 -0.231 0.000 3.900 0.055
H1 #22 C1 #3 2.883 0.187 0.433 -0.246 0.000 3.633 0.027
H1 #22 C3 #5 2.771 0.534 0.909 -0.375 0.000 3.793 0.025
H1 #22 C4 #6 3.643 -0.023 0.041 -0.064 0.000 3.793 0.025
H1 #22 C6 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H1 #22 C9 #11 2.794 0.270 0.560 -0.290 0.000 3.599 0.028
H1 #22 N1 #12 3.475 -0.024 0.055 -0.079 0.000 3.667 0.028
H2 #23 BR1 #1 4.329 -0.041 0.014 -0.055 0.000 3.900 0.055
H2 #23 C1 #3 2.620 0.696 1.150 -0.455 0.000 3.633 0.027
H2 #23 C3 #5 3.515 -0.017 0.064 -0.081 0.000 3.793 0.025
H2 #23 C6 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028
H2 #23 C9 #11 3.612 -0.028 0.027 -0.055 0.000 3.599 0.028
H2 #23 N1 #12 2.862 0.247 0.524 -0.277 0.000 3.667 0.028
H2 #23 O1 #15 2.759 0.076 0.298 -0.223 0.000 3.280 0.036
H2 #23 O3 #17 2.702 0.195 0.483 -0.288 0.000 3.368 0.034
H3 #24 BR1 #1 2.974 0.681 1.316 -0.634 0.000 3.900 0.055
H3 #24 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027
H3 #24 C3 #5 2.953 0.226 0.476 -0.249 0.000 3.793 0.025
H3 #24 N1 #12 2.714 0.513 0.903 -0.389 0.000 3.667 0.028
H3 #24 O3 #17 2.580 0.403 0.791 -0.388 0.000 3.368 0.034
H4 #25 BR2 #2 2.837 1.253 2.112 -0.859 0.000 3.900 0.055
H4 #25 C4 #6 2.950 0.230 0.481 -0.251 0.000 3.793 0.025
H4 #25 C6 #8 3.535 -0.028 0.035 -0.063 0.000 3.599 0.028
H4 #25 N2 #13 2.725 0.486 0.865 -0.379 0.000 3.667 0.028
H4 #25 O4 #18 2.436 0.842 1.401 -0.560 0.000 3.368 0.034
H5 #26 BR2 #2 4.208 -0.046 0.020 -0.067 0.000 3.900 0.055
H5 #26 C4 #6 3.557 -0.020 0.055 -0.075 0.000 3.793 0.025
H5 #26 C6 #8 2.767 0.311 0.620 -0.309 0.000 3.599 0.028
H5 #26 C9 #11 3.163 0.009 0.139 -0.130 0.000 3.599 0.028
H5 #26 N2 #13 2.880 0.224 0.490 -0.266 0.000 3.667 0.028
H5 #26 N3 #14 2.749 0.434 0.792 -0.358 0.000 3.667 0.028
H5 #26 O4 #18 2.972 0.007 0.163 -0.156 0.000 3.368 0.034
H5 #26 O6 #20 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034
H5 #26 O7 #21 2.488 0.651 1.140 -0.489 0.000 3.368 0.034
H6 #27 BR2 #2 3.215 0.184 0.569 -0.385 0.000 3.900 0.055
H6 #27 C3 #5 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025
H6 #27 C4 #6 2.827 0.416 0.746 -0.330 0.000 3.793 0.025
H6 #27 C6 #8 2.891 0.155 0.387 -0.233 0.000 3.599 0.028
H6 #27 C9 #11 2.691 0.456 0.825 -0.369 0.000 3.599 0.028
H6 #27 N2 #13 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028
H6 #27 N3 #14 3.632 -0.028 0.031 -0.059 0.000 3.667 0.028
H7 #28 BR1 #1 4.233 -0.045 0.019 -0.064 0.000 3.900 0.055
H7 #28 BR2 #2 4.106 -0.050 0.028 -0.078 0.000 3.900 0.055
H7 #28 C1 #3 2.922 0.149 0.374 -0.226 0.000 3.633 0.027
H7 #28 C2 #4 3.036 0.054 0.224 -0.170 0.000 3.599 0.028
H7 #28 C3 #5 2.910 0.281 0.555 -0.274 0.000 3.793 0.025
H7 #28 C4 #6 2.807 0.454 0.799 -0.345 0.000 3.793 0.025
H7 #28 C5 #7 2.740 0.356 0.685 -0.328 0.000 3.599 0.028
H7 #28 C7 #9 3.054 0.046 0.210 -0.163 0.000 3.599 0.028
H7 #28 C8 #10 3.088 0.032 0.184 -0.152 0.000 3.599 0.028
H7 #28 N3 #14 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028
H7 #28 H1 #22 2.304 0.210 0.434 -0.224 0.000 2.970 0.022
H7 #28 H6 #27 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H8 #29 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027
H8 #29 C4 #6 3.813 -0.025 0.023 -0.048 0.000 3.793 0.025
H8 #29 C5 #7 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H8 #29 C8 #10 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H8 #29 N3 #14 2.600 0.850 1.361 -0.511 0.000 3.667 0.028
H8 #29 O6 #20 2.736 0.156 0.422 -0.266 0.000 3.368 0.034
H8 #29 O7 #21 3.445 -0.034 0.026 -0.059 0.000 3.368 0.034
H8 #29 H5 #26 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H8 #29 H6 #27 2.372 0.132 0.317 -0.186 0.000 2.970 0.022
H9 #30 C1 #3 2.624 0.683 1.134 -0.450 0.000 3.633 0.027
H9 #30 C2 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028
H9 #30 C3 #5 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H9 #30 C4 #6 4.026 -0.022 0.011 -0.033 0.000 3.793 0.025
H9 #30 C5 #7 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #30 C7 #9 3.083 0.034 0.188 -0.154 0.000 3.599 0.028
H9 #30 N3 #14 2.807 0.328 0.641 -0.314 0.000 3.667 0.028
H9 #30 O1 #15 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036
H9 #30 O6 #20 2.588 0.384 0.763 -0.380 0.000 3.368 0.034
H9 #30 H1 #22 2.546 0.025 0.143 -0.117 0.000 2.970 0.022
H9 #30 H2 #23 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAVXED
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 1 C3 #3 2 C4 #4 2
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45
N3 #13 45 N4 #14 45 O1 #15 7 O2 #16 32
O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32
O7 #21 32 O8 #22 32 O9 #23 32 H1 #24 5
H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5
H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5
H10 #33 5 H11 #34 5 H12 #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=OR C2 #2 CR C3 #3 C=C C4 #4 C=C
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2
N3 #13 NO2 N4 #14 NO2 O1 #15 O=CR O2 #16 O2N
O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N
O7 #21 O2N O8 #22 O2N O9 #23 O2N H1 #24 HC
H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC
H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC
H10 #33 HC H11 #34 HC H12 #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.448 C2 #2 0.439 C3 #3 -0.276 C4 #4 0.066
C5 #5 0.378 C6 #6 0.301 C7 #7 0.000 C8 #8 0.138
C9 #9 0.000 C10 #10 0.000 N1 #11 0.800 N2 #12 0.836
N3 #13 0.800 N4 #14 0.800 O1 #15 -0.570 O2 #16 -0.520
O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520
O7 #21 -0.520 O8 #22 -0.520 O9 #23 -0.520 H1 #24 0.000
H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000
H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000
H10 #33 0.000 H11 #34 0.000 H12 #35 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 N4 #14 0.000 O1 #15 0.000 O2 #16 0.000
O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000
O7 #21 0.000 O8 #22 0.000 O9 #23 0.000 H1 #24 0.000
H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000
H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000
H10 #33 0.000 H11 #34 0.000 H12 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -64.35191
Bond Stretching 8.87429
Angle Bending 11.24041
Out-of-Plane Bending 0.64756
Stretch-Bend 2.90158
Bond Torsion
Rotatable Bonds 6.53776
Ring Bonds 2.75918
Total Torsion 9.29694
Nonbonded
vdW Repulsion 123.56059
vdW Attraction -69.99260
Net vdW 53.56799
Electrostatic -150.88067
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 1 0 1.543 1.492 0.051 0.713 4.190
C1 #1 C6 #6 3 1 0 1.540 1.492 0.048 0.632 4.190
C1 #1 O1 #15 3 7 0 1.237 1.222 0.015 0.199 12.950
C2 #2 C3 #3 1 2 0 1.536 1.482 0.054 0.867 4.539
C2 #2 C7 #7 1 1 0 1.542 1.508 0.034 0.327 4.258
C2 #2 N1 #11 1 45 0 1.549 1.480 0.069 1.163 3.844
C3 #3 C4 #4 2 2 0 1.356 1.333 0.023 0.333 9.505
C3 #3 C8 #8 2 1 0 1.521 1.482 0.039 0.457 4.539
C4 #4 C5 #5 2 1 0 1.519 1.482 0.037 0.413 4.539
C4 #4 N2 #12 2 45 0 1.450 1.430 0.020 0.131 4.725
C5 #5 C6 #6 1 1 0 1.560 1.508 0.052 0.748 4.258
C5 #5 C9 #9 1 1 0 1.561 1.508 0.053 0.775 4.258
C5 #5 N3 #13 1 45 0 1.541 1.480 0.061 0.900 3.844
C6 #6 C10 #10 1 1 0 1.554 1.508 0.046 0.590 4.258
C6 #6 N4 #14 1 45 0 1.527 1.480 0.047 0.556 3.844
C7 #7 H10 #33 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #7 H11 #34 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #7 H12 #35 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #8 H7 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #8 H8 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 H9 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #9 H1 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 H2 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #9 H3 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #10 H4 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #10 H5 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #10 H6 #29 1 5 0 1.098 1.093 0.005 0.008 4.766
N1 #11 O2 #16 45 32 0 1.237 1.233 0.004 0.010 9.420
N1 #11 O3 #17 45 32 0 1.238 1.233 0.005 0.017 9.420
N2 #12 O4 #18 45 32 0 1.232 1.233 -0.001 0.001 9.420
N2 #12 O5 #19 45 32 0 1.234 1.233 0.001 0.001 9.420
N3 #13 O6 #20 45 32 0 1.234 1.233 0.001 0.000 9.420
N3 #13 O7 #21 45 32 0 1.235 1.233 0.002 0.003 9.420
N4 #14 O8 #22 45 32 0 1.236 1.233 0.003 0.004 9.420
N4 #14 O9 #23 45 32 0 1.234 1.233 0.001 0.000 9.420
TOTAL BOND STRAIN ENERGY = 8.8743
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 3 1 0 120.392 118.016 2.376 0.140 1.151
C2 C1 #1 O1 1 3 7 0 120.022 124.410 -4.388 0.408 0.938
C6 C1 #1 O1 1 3 7 0 119.332 124.410 -5.078 0.549 0.938
C1 C2 #2 C3 3 1 2 0 114.493 104.829 9.664 1.274 0.667
C1 C2 #2 C7 3 1 1 0 109.977 107.517 2.460 0.101 0.777
C1 C2 #2 N1 3 1 45 0 103.260 104.281 -1.021 0.028 1.221
C3 C2 #2 C7 2 1 1 0 112.454 109.445 3.009 0.143 0.736
C3 C2 #2 N1 2 1 45 0 107.870 103.978 3.892 0.398 1.232
C7 C2 #2 N1 1 1 45 0 108.183 105.028 3.155 0.255 1.197
C2 C3 #3 C4 1 2 2 0 120.758 122.141 -1.383 0.028 0.672
C2 C3 #3 C8 1 2 1 0 115.080 118.043 -2.963 0.148 0.752
C4 C3 #3 C8 2 2 1 0 124.150 122.141 2.009 0.059 0.672
C3 C4 #4 C5 2 2 1 0 128.761 122.141 6.620 0.616 0.672
C3 C4 #4 N2 2 2 45 0 117.612 109.231 8.381 1.731 1.194
C5 C4 #4 N2 1 2 45 0 113.580 109.921 3.659 0.321 1.121
C4 C5 #5 C6 2 1 1 0 112.079 109.445 2.634 0.110 0.736
C4 C5 #5 C9 2 1 1 0 113.248 109.445 3.803 0.227 0.736
C4 C5 #5 N3 2 1 45 0 105.314 103.978 1.336 0.048 1.232
C6 C5 #5 C9 1 1 1 0 112.438 109.608 2.830 0.146 0.851
C6 C5 #5 N3 1 1 45 0 105.876 105.028 0.848 0.019 1.197
C9 C5 #5 N3 1 1 45 0 107.212 105.028 2.184 0.123 1.197
C1 C6 #6 C5 3 1 1 0 115.460 107.517 7.943 1.015 0.777
C1 C6 #6 C10 3 1 1 0 109.039 107.517 1.522 0.039 0.777
C1 C6 #6 N4 3 1 45 0 102.892 104.281 -1.389 0.052 1.221
C5 C6 #6 C10 1 1 1 0 114.230 109.608 4.622 0.386 0.851
C5 C6 #6 N4 1 1 45 0 106.982 105.028 1.954 0.099 1.197
C10 C6 #6 N4 1 1 45 0 107.284 105.028 2.256 0.131 1.197
C2 C7 #7 H10 1 1 5 0 112.366 110.549 1.817 0.045 0.636
C2 C7 #7 H11 1 1 5 0 112.248 110.549 1.699 0.040 0.636
C2 C7 #7 H12 1 1 5 0 111.653 110.549 1.104 0.017 0.636
H10 C7 #7 H11 5 1 5 0 106.115 108.836 -2.721 0.085 0.516
H10 C7 #7 H12 5 1 5 0 106.808 108.836 -2.028 0.047 0.516
H11 C7 #7 H12 5 1 5 0 107.273 108.836 -1.563 0.028 0.516
C3 C8 #8 H7 2 1 5 0 111.311 110.292 1.019 0.014 0.632
C3 C8 #8 H8 2 1 5 0 109.943 110.292 -0.349 0.002 0.632
C3 C8 #8 H9 2 1 5 0 113.486 110.292 3.194 0.138 0.632
H7 C8 #8 H8 5 1 5 0 108.200 108.836 -0.636 0.005 0.516
H7 C8 #8 H9 5 1 5 0 105.577 108.836 -3.259 0.123 0.516
H8 C8 #8 H9 5 1 5 0 108.091 108.836 -0.745 0.006 0.516
C5 C9 #9 H1 1 1 5 0 111.936 110.549 1.387 0.027 0.636
C5 C9 #9 H2 1 1 5 0 111.812 110.549 1.263 0.022 0.636
C5 C9 #9 H3 1 1 5 0 112.669 110.549 2.120 0.062 0.636
H1 C9 #9 H2 5 1 5 0 107.476 108.836 -1.360 0.021 0.516
H1 C9 #9 H3 5 1 5 0 106.268 108.836 -2.568 0.076 0.516
H2 C9 #9 H3 5 1 5 0 106.290 108.836 -2.546 0.075 0.516
C6 C10 #10 H4 1 1 5 0 111.607 110.549 1.058 0.016 0.636
C6 C10 #10 H5 1 1 5 0 112.204 110.549 1.655 0.038 0.636
C6 C10 #10 H6 1 1 5 0 112.106 110.549 1.557 0.033 0.636
H4 C10 #10 H5 5 1 5 0 108.019 108.836 -0.817 0.008 0.516
H4 C10 #10 H6 5 1 5 0 105.485 108.836 -3.351 0.130 0.516
H5 C10 #10 H6 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
C2 N1 #11 O2 1 45 32 0 116.802 118.182 -1.380 0.053 1.260
C2 N1 #11 O3 1 45 32 0 118.528 118.182 0.346 0.003 1.260
O2 N1 #11 O3 32 45 32 0 124.631 128.036 -3.405 0.382 1.467
C4 N2 #12 O4 2 45 32 0 116.524 118.082 -1.558 0.070 1.294
C4 N2 #12 O5 2 45 32 0 116.719 118.082 -1.363 0.053 1.294
O4 N2 #12 O5 32 45 32 0 126.685 128.036 -1.351 0.059 1.467
C5 N3 #13 O6 1 45 32 0 116.410 118.182 -1.772 0.088 1.260
C5 N3 #13 O7 1 45 32 0 118.359 118.182 0.177 0.001 1.260
O6 N3 #13 O7 32 45 32 0 125.023 128.036 -3.013 0.298 1.467
C6 N4 #14 O8 1 45 32 0 116.389 118.182 -1.793 0.090 1.260
C6 N4 #14 O9 1 45 32 0 119.109 118.182 0.927 0.024 1.260
O8 N4 #14 O9 32 45 32 0 124.416 128.036 -3.620 0.432 1.467
TOTAL ANGLE STRAIN ENERGY = 11.2404
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 3 1 0 120.392 2.376 0.051 0.109 0.358
C6 C1 #1 C2 1 3 1 0 120.392 2.376 0.048 0.103 0.358
C2 C1 #1 O1 1 3 7 0 120.022 -4.388 0.051 -0.087 0.154
O1 C1 #1 C2 7 3 1 0 120.022 -4.388 0.015 -0.140 0.856
C6 C1 #1 O1 1 3 7 0 119.332 -5.078 0.048 -0.094 0.154
O1 C1 #1 C6 7 3 1 0 119.332 -5.078 0.015 -0.162 0.856
C1 C2 #2 C3 3 1 2 0 114.493 9.664 0.051 0.027 0.022
C3 C2 #2 C1 2 1 3 0 114.493 9.664 0.054 0.272 0.206
C1 C2 #2 C7 3 1 1 0 109.977 2.460 0.051 0.029 0.092
C7 C2 #2 C1 1 1 3 0 109.977 2.460 0.034 0.044 0.211
C1 C2 #2 N1 3 1 45 0 103.260 -1.021 0.051 -0.039 0.300
N1 C2 #2 C1 45 1 3 0 103.260 -1.021 0.069 -0.053 0.300
C3 C2 #2 C7 2 1 1 0 112.454 3.009 0.054 0.081 0.197
C7 C2 #2 C3 1 1 2 0 112.454 3.009 0.034 0.035 0.136
C3 C2 #2 N1 2 1 45 0 107.870 3.892 0.054 0.159 0.300
N1 C2 #2 C3 45 1 2 0 107.870 3.892 0.069 0.204 0.300
C7 C2 #2 N1 1 1 45 0 108.183 3.155 0.034 0.080 0.300
N1 C2 #2 C7 45 1 1 0 108.183 3.155 0.069 0.165 0.300
C2 C3 #3 C4 1 2 2 0 120.758 -1.383 0.054 -0.038 0.203
C4 C3 #3 C2 2 2 1 0 120.758 -1.383 0.023 -0.016 0.207
C2 C3 #3 C8 1 2 1 0 115.080 -2.963 0.054 -0.101 0.250
C8 C3 #3 C2 1 2 1 0 115.080 -2.963 0.039 -0.072 0.250
C4 C3 #3 C8 2 2 1 0 124.150 2.009 0.023 0.024 0.207
C8 C3 #3 C4 1 2 2 0 124.150 2.009 0.039 0.040 0.203
C3 C4 #4 C5 2 2 1 0 128.761 6.620 0.023 0.078 0.207
C5 C4 #4 C3 1 2 2 0 128.761 6.620 0.037 0.125 0.203
C3 C4 #4 N2 2 2 45 0 117.612 8.381 0.023 0.143 0.300
N2 C4 #4 C3 45 2 2 0 117.612 8.381 0.020 0.127 0.300
C5 C4 #4 N2 1 2 45 0 113.580 3.659 0.037 0.102 0.300
N2 C4 #4 C5 45 2 1 0 113.580 3.659 0.020 0.055 0.300
C4 C5 #5 C6 2 1 1 0 112.079 2.634 0.037 0.048 0.197
C6 C5 #5 C4 1 1 2 0 112.079 2.634 0.052 0.047 0.136
C4 C5 #5 C9 2 1 1 0 113.248 3.803 0.037 0.069 0.197
C9 C5 #5 C4 1 1 2 0 113.248 3.803 0.053 0.069 0.136
C4 C5 #5 N3 2 1 45 0 105.314 1.336 0.037 0.037 0.300
N3 C5 #5 C4 45 1 2 0 105.314 1.336 0.061 0.061 0.300
C6 C5 #5 C9 1 1 1 0 112.438 2.830 0.052 0.076 0.206
C9 C5 #5 C6 1 1 1 0 112.438 2.830 0.053 0.078 0.206
C6 C5 #5 N3 1 1 45 0 105.876 0.848 0.052 0.033 0.300
N3 C5 #5 C6 45 1 1 0 105.876 0.848 0.061 0.039 0.300
C9 C5 #5 N3 1 1 45 0 107.212 2.184 0.053 0.087 0.300
N3 C5 #5 C9 45 1 1 0 107.212 2.184 0.061 0.100 0.300
C1 C6 #6 C5 3 1 1 0 115.460 7.943 0.048 0.088 0.092
C5 C6 #6 C1 1 1 3 0 115.460 7.943 0.052 0.219 0.211
C1 C6 #6 C10 3 1 1 0 109.039 1.522 0.048 0.017 0.092
C10 C6 #6 C1 1 1 3 0 109.039 1.522 0.046 0.037 0.211
C1 C6 #6 N4 3 1 45 0 102.892 -1.389 0.048 -0.050 0.300
N4 C6 #6 C1 45 1 3 0 102.892 -1.389 0.047 -0.049 0.300
C5 C6 #6 C10 1 1 1 0 114.230 4.622 0.052 0.124 0.206
C10 C6 #6 C5 1 1 1 0 114.230 4.622 0.046 0.110 0.206
C5 C6 #6 N4 1 1 45 0 106.982 1.954 0.052 0.077 0.300
N4 C6 #6 C5 45 1 1 0 106.982 1.954 0.047 0.069 0.300
C10 C6 #6 N4 1 1 45 0 107.284 2.256 0.046 0.078 0.300
N4 C6 #6 C10 45 1 1 0 107.284 2.256 0.047 0.080 0.300
C2 C7 #7 H10 1 1 5 0 112.366 1.817 0.034 0.035 0.227
H10 C7 #7 C2 5 1 1 0 112.366 1.817 -0.001 0.000 0.070
C2 C7 #7 H11 1 1 5 0 112.248 1.699 0.034 0.033 0.227
H11 C7 #7 C2 5 1 1 0 112.248 1.699 0.004 0.001 0.070
C2 C7 #7 H12 1 1 5 0 111.653 1.104 0.034 0.021 0.227
H12 C7 #7 C2 5 1 1 0 111.653 1.104 0.004 0.001 0.070
H10 C7 #7 H11 5 1 5 0 106.115 -2.721 -0.001 0.000 0.115
H11 C7 #7 H10 5 1 5 0 106.115 -2.721 0.004 -0.003 0.115
H10 C7 #7 H12 5 1 5 0 106.808 -2.028 -0.001 0.000 0.115
H12 C7 #7 H10 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115
H11 C7 #7 H12 5 1 5 0 107.273 -1.563 0.004 -0.002 0.115
H12 C7 #7 H11 5 1 5 0 107.273 -1.563 0.004 -0.002 0.115
C3 C8 #8 H7 2 1 5 0 111.311 1.019 0.039 0.023 0.234
H7 C8 #8 C3 5 1 2 0 111.311 1.019 0.001 0.000 0.088
C3 C8 #8 H8 2 1 5 0 109.943 -0.349 0.039 -0.008 0.234
H8 C8 #8 C3 5 1 2 0 109.943 -0.349 0.002 0.000 0.088
C3 C8 #8 H9 2 1 5 0 113.486 3.194 0.039 0.073 0.234
H9 C8 #8 C3 5 1 2 0 113.486 3.194 0.000 0.000 0.088
H7 C8 #8 H8 5 1 5 0 108.200 -0.636 0.001 0.000 0.115
H8 C8 #8 H7 5 1 5 0 108.200 -0.636 0.002 0.000 0.115
H7 C8 #8 H9 5 1 5 0 105.577 -3.259 0.001 -0.001 0.115
H9 C8 #8 H7 5 1 5 0 105.577 -3.259 0.000 0.000 0.115
H8 C8 #8 H9 5 1 5 0 108.091 -0.745 0.002 0.000 0.115
H9 C8 #8 H8 5 1 5 0 108.091 -0.745 0.000 0.000 0.115
C5 C9 #9 H1 1 1 5 0 111.936 1.387 0.053 0.042 0.227
H1 C9 #9 C5 5 1 1 0 111.936 1.387 0.003 0.001 0.070
C5 C9 #9 H2 1 1 5 0 111.812 1.263 0.053 0.038 0.227
H2 C9 #9 C5 5 1 1 0 111.812 1.263 0.003 0.001 0.070
C5 C9 #9 H3 1 1 5 0 112.669 2.120 0.053 0.064 0.227
H3 C9 #9 C5 5 1 1 0 112.669 2.120 0.004 0.001 0.070
H1 C9 #9 H2 5 1 5 0 107.476 -1.360 0.003 -0.001 0.115
H2 C9 #9 H1 5 1 5 0 107.476 -1.360 0.003 -0.001 0.115
H1 C9 #9 H3 5 1 5 0 106.268 -2.568 0.003 -0.002 0.115
H3 C9 #9 H1 5 1 5 0 106.268 -2.568 0.004 -0.003 0.115
H2 C9 #9 H3 5 1 5 0 106.290 -2.546 0.003 -0.002 0.115
H3 C9 #9 H2 5 1 5 0 106.290 -2.546 0.004 -0.003 0.115
C6 C10 #10 H4 1 1 5 0 111.607 1.058 0.046 0.028 0.227
H4 C10 #10 C6 5 1 1 0 111.607 1.058 0.003 0.000 0.070
C6 C10 #10 H5 1 1 5 0 112.204 1.655 0.046 0.043 0.227
H5 C10 #10 C6 5 1 1 0 112.204 1.655 0.002 0.001 0.070
C6 C10 #10 H6 1 1 5 0 112.106 1.557 0.046 0.041 0.227
H6 C10 #10 C6 5 1 1 0 112.106 1.557 0.005 0.001 0.070
H4 C10 #10 H5 5 1 5 0 108.019 -0.817 0.003 -0.001 0.115
H5 C10 #10 H4 5 1 5 0 108.019 -0.817 0.002 -0.001 0.115
H4 C10 #10 H6 5 1 5 0 105.485 -3.351 0.003 -0.003 0.115
H6 C10 #10 H4 5 1 5 0 105.485 -3.351 0.005 -0.005 0.115
H5 C10 #10 H6 5 1 5 0 107.054 -1.782 0.002 -0.001 0.115
H6 C10 #10 H5 5 1 5 0 107.054 -1.782 0.005 -0.002 0.115
C2 N1 #11 O2 1 45 32 0 116.802 -1.380 0.069 -0.072 0.300
O2 N1 #11 C2 32 45 1 0 116.802 -1.380 0.004 -0.004 0.300
C2 N1 #11 O3 1 45 32 0 118.528 0.346 0.069 0.018 0.300
O3 N1 #11 C2 32 45 1 0 118.528 0.346 0.005 0.001 0.300
O2 N1 #11 O3 32 45 32 0 124.631 -3.405 0.004 -0.010 0.300
O3 N1 #11 O2 32 45 32 0 124.631 -3.405 0.005 -0.013 0.300
C4 N2 #12 O4 2 45 32 0 116.524 -1.558 0.020 -0.024 0.300
O4 N2 #12 C4 32 45 2 0 116.524 -1.558 -0.001 0.002 0.300
C4 N2 #12 O5 2 45 32 0 116.719 -1.363 0.020 -0.021 0.300
O5 N2 #12 C4 32 45 2 0 116.719 -1.363 0.001 -0.001 0.300
O4 N2 #12 O5 32 45 32 0 126.685 -1.351 -0.001 0.001 0.300
O5 N2 #12 O4 32 45 32 0 126.685 -1.351 0.001 -0.001 0.300
C5 N3 #13 O6 1 45 32 0 116.410 -1.772 0.061 -0.081 0.300
O6 N3 #13 C5 32 45 1 0 116.410 -1.772 0.001 -0.001 0.300
C5 N3 #13 O7 1 45 32 0 118.359 0.177 0.061 0.008 0.300
O7 N3 #13 C5 32 45 1 0 118.359 0.177 0.002 0.000 0.300
O6 N3 #13 O7 32 45 32 0 125.023 -3.013 0.001 -0.001 0.300
O7 N3 #13 O6 32 45 32 0 125.023 -3.013 0.002 -0.005 0.300
C6 N4 #14 O8 1 45 32 0 116.389 -1.793 0.047 -0.063 0.300
O8 N4 #14 C6 32 45 1 0 116.389 -1.793 0.003 -0.003 0.300
C6 N4 #14 O9 1 45 32 0 119.109 0.927 0.047 0.033 0.300
O9 N4 #14 C6 32 45 1 0 119.109 0.927 0.001 0.000 0.300
O8 N4 #14 O9 32 45 32 0 124.416 -3.620 0.003 -0.007 0.300
O9 N4 #14 O8 32 45 32 0 124.416 -3.620 0.001 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 2.9016
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #15 1 3 1 7 5.038 0.081 0.146
C2 C1 O1 C6 #6 1 3 7 1 -5.019 0.081 0.146
C6 C1 O1 C2 #2 1 3 7 1 4.985 0.080 0.146
C2 C3 C4 C8 #8 1 2 2 1 1.050 0.001 0.030
C2 C3 C8 C4 #4 1 2 1 2 -0.996 0.001 0.030
C4 C3 C8 C2 #2 2 2 1 1 1.090 0.001 0.030
C3 C4 C5 N2 #12 2 2 1 45 -2.338 0.002 0.020
C3 C4 N2 C5 #5 2 2 45 1 2.058 0.002 0.020
C5 C4 N2 C3 #3 1 2 45 2 -1.989 0.002 0.020
C2 N1 O2 O3 #17 1 45 32 32 -1.900 0.012 0.150
C2 N1 O3 O2 #16 1 45 32 32 1.930 0.012 0.150
O2 N1 O3 C2 #2 32 45 32 1 -2.061 0.014 0.150
C4 N2 O4 O5 #19 2 45 32 32 -2.586 0.022 0.150
C4 N2 O5 O4 #18 2 45 32 32 2.590 0.022 0.150
O4 N2 O5 C4 #4 32 45 32 2 -2.885 0.027 0.150
C5 N3 O6 O7 #21 1 45 32 32 -4.381 0.063 0.150
C5 N3 O7 O6 #20 1 45 32 32 4.459 0.065 0.150
O6 N3 O7 C5 #5 32 45 32 1 -4.792 0.076 0.150
C6 N4 O8 O9 #23 1 45 32 32 -2.820 0.026 0.150
C6 N4 O9 O8 #22 1 45 32 32 2.892 0.028 0.150
O8 N4 O9 C6 #6 32 45 32 1 -3.063 0.031 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6476
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 1 2 2 0 0.286 -1.004 -0.577 -0.482 -0.427
C1 C2 #2 C3 #3 C8 3 1 2 1 0 -178.555 0.000 0.565 -0.554 0.234
C1 C2 #2 C7 #7 H10 3 1 1 5 0 -76.300 -0.104 -0.256 0.058 0.000
C1 C2 #2 C7 #7 H11 3 1 1 5 0 164.187 -0.001 -0.256 0.058 0.000
C1 C2 #2 C7 #7 H12 3 1 1 5 0 43.686 -0.193 -0.256 0.058 0.000
C1 C2 #2 N1 #11 O2 3 1 45 32 0 69.635 0.006 0.000 0.000 0.100
C1 C2 #2 N1 #11 O3 3 1 45 32 0 -112.528 0.096 0.000 0.000 0.100
C1 C6 #6 C5 #5 C4 3 1 1 2 0 -28.968 0.158 0.000 0.000 0.300
C1 C6 #6 C5 #5 C9 3 1 1 1 0 -157.895 0.023 0.066 -0.156 0.143
C1 C6 #6 C5 #5 N3 3 1 1 45 0 85.343 0.114 0.000 0.000 0.300
C1 C6 #6 C10 #10 H4 3 1 1 5 0 -59.952 -0.149 -0.256 0.058 0.000
C1 C6 #6 C10 #10 H5 3 1 1 5 0 178.646 0.000 -0.256 0.058 0.000
C1 C6 #6 C10 #10 H6 3 1 1 5 0 58.136 -0.154 -0.256 0.058 0.000
C1 C6 #6 N4 #14 O8 3 1 45 32 0 64.453 0.001 0.000 0.000 0.100
C1 C6 #6 N4 #14 O9 3 1 45 32 0 -118.776 0.100 0.000 0.000 0.100
C2 C1 #1 C6 #6 C5 1 3 1 1 0 33.641 0.370 0.103 0.177 0.545
C2 C1 #1 C6 #6 C10 1 3 1 1 0 163.817 0.108 0.103 0.177 0.545
C2 C1 #1 C6 #6 N4 1 3 1 45 0 -82.516 0.170 0.000 0.000 0.550
C2 C3 #3 C4 #4 C5 1 2 2 1 0 1.960 -0.389 -0.403 12.000 0.000
C2 C3 #3 C4 #4 N2 1 2 2 45 0 179.321 0.002 0.000 12.000 0.000
C2 C3 #3 C8 #8 H7 1 2 1 5 0 41.939 -0.037 0.000 -0.184 0.220
C2 C3 #3 C8 #8 H8 1 2 1 5 0 -77.941 -0.131 0.000 -0.184 0.220
C2 C3 #3 C8 #8 H9 1 2 1 5 0 160.872 0.031 0.000 -0.184 0.220
C3 C2 #2 C1 #1 C6 2 1 3 1 0 -18.502 0.431 0.000 0.000 0.550
C3 C2 #2 C1 #1 O1 2 1 3 7 0 167.319 0.056 -0.758 0.112 0.563
C3 C2 #2 C7 #7 H10 2 1 1 5 0 52.570 0.004 0.321 -0.411 0.144
C3 C2 #2 C7 #7 H11 2 1 1 5 0 -66.943 -0.120 0.321 -0.411 0.144
C3 C2 #2 C7 #7 H12 2 1 1 5 0 172.555 0.000 0.321 -0.411 0.144
C3 C2 #2 N1 #11 O2 2 1 45 32 0 -51.933 0.004 0.000 0.000 0.100
C3 C2 #2 N1 #11 O3 2 1 45 32 0 125.905 0.098 0.000 0.000 0.100
C3 C4 #4 C5 #5 C6 2 2 1 1 0 12.880 -1.035 -0.494 0.274 -0.630
C3 C4 #4 C5 #5 C9 2 2 1 1 0 141.382 -0.400 -0.494 0.274 -0.630
C3 C4 #4 C5 #5 N3 2 2 1 45 0 -101.774 -0.513 0.000 0.000 -0.650
C3 C4 #4 N2 #12 O4 2 2 45 32 0 115.398 1.805 0.000 2.212 0.000
C3 C4 #4 N2 #12 O5 2 2 45 32 0 -67.497 1.888 0.000 2.212 0.000
C4 C3 #3 C2 #2 C7 2 2 1 1 0 -126.192 -0.536 -0.494 0.274 -0.630
C4 C3 #3 C2 #2 N1 2 2 1 45 0 114.598 -0.637 0.000 0.000 -0.650
C4 C3 #3 C8 #8 H7 2 2 1 5 0 -136.858 -0.561 0.501 -0.410 -0.535
C4 C3 #3 C8 #8 H8 2 2 1 5 0 103.262 -0.634 0.501 -0.410 -0.535
C4 C3 #3 C8 #8 H9 2 2 1 5 0 -17.925 0.024 0.501 -0.410 -0.535
C4 C5 #5 C6 #6 C10 2 1 1 1 0 -156.592 0.250 -0.295 0.438 0.584
C4 C5 #5 C6 #6 N4 2 1 1 45 0 84.847 0.110 0.000 0.000 0.300
C4 C5 #5 C9 #9 H1 2 1 1 5 0 -53.727 -0.008 0.321 -0.411 0.144
C4 C5 #5 C9 #9 H2 2 1 1 5 0 -174.383 0.000 0.321 -0.411 0.144
C4 C5 #5 C9 #9 H3 2 1 1 5 0 65.975 -0.114 0.321 -0.411 0.144
C4 C5 #5 N3 #13 O6 2 1 45 32 0 52.375 0.004 0.000 0.000 0.100
C4 C5 #5 N3 #13 O7 2 1 45 32 0 -132.605 0.089 0.000 0.000 0.100
C5 C4 #4 C3 #3 C8 1 2 2 1 0 -179.308 0.002 -0.403 12.000 0.000
C5 C4 #4 N2 #12 O4 1 2 45 32 0 -66.847 1.860 0.000 2.200 0.000
C5 C4 #4 N2 #12 O5 1 2 45 32 0 110.258 1.936 0.000 2.200 0.000
C5 C6 #6 C1 #1 O1 1 1 3 7 0 -152.140 0.222 0.825 0.139 0.325
C5 C6 #6 C10 #10 H4 1 1 1 5 0 70.891 -0.118 0.639 -0.630 0.264
C5 C6 #6 C10 #10 H5 1 1 1 5 0 -50.510 0.163 0.639 -0.630 0.264
C5 C6 #6 C10 #10 H6 1 1 1 5 0 -171.020 0.003 0.639 -0.630 0.264
C5 C6 #6 N4 #14 O8 1 1 45 32 0 -57.621 0.000 0.000 0.000 0.100
C5 C6 #6 N4 #14 O9 1 1 45 32 0 119.151 0.100 0.000 0.000 0.100
C6 C1 #1 C2 #2 C7 1 3 1 1 0 109.247 0.695 0.103 0.177 0.545
C6 C1 #1 C2 #2 N1 1 3 1 45 0 -135.489 0.464 0.000 0.000 0.550
C6 C5 #5 C4 #4 N2 1 1 2 45 0 -164.568 0.000 0.000 0.000 0.000
C6 C5 #5 C9 #9 H1 1 1 1 5 0 74.590 -0.144 0.639 -0.630 0.264
C6 C5 #5 C9 #9 H2 1 1 1 5 0 -46.066 0.248 0.639 -0.630 0.264
C6 C5 #5 C9 #9 H3 1 1 1 5 0 -165.708 0.007 0.639 -0.630 0.264
C6 C5 #5 N3 #13 O6 1 1 45 32 0 -66.511 0.003 0.000 0.000 0.100
C6 C5 #5 N3 #13 O7 1 1 45 32 0 108.509 0.091 0.000 0.000 0.100
C7 C2 #2 C1 #1 O1 1 1 3 7 0 -64.932 0.707 0.825 0.139 0.325
C7 C2 #2 C3 #3 C8 1 1 2 1 0 54.967 0.533 0.419 0.296 0.282
C7 C2 #2 N1 #11 O2 1 1 45 32 0 -173.823 0.003 0.000 0.000 0.100
C7 C2 #2 N1 #11 O3 1 1 45 32 0 4.014 0.099 0.000 0.000 0.100
C8 C3 #3 C2 #2 N1 1 2 1 45 0 -64.243 0.000 0.000 0.000 0.000
C8 C3 #3 C4 #4 N2 1 2 2 45 0 -1.947 0.014 0.000 12.000 0.000
C9 C5 #5 C4 #4 N2 1 1 2 45 0 -36.066 0.000 0.000 0.000 0.000
C9 C5 #5 C6 #6 C10 1 1 1 1 0 74.481 0.743 0.103 0.681 0.332
C9 C5 #5 C6 #6 N4 1 1 1 45 0 -44.081 0.049 0.000 0.000 0.300
C9 C5 #5 N3 #13 O6 1 1 45 32 0 173.256 0.003 0.000 0.000 0.100
C9 C5 #5 N3 #13 O7 1 1 45 32 0 -11.724 0.091 0.000 0.000 0.100
C10 C6 #6 C1 #1 O1 1 1 3 7 0 -21.964 1.043 0.825 0.139 0.325
C10 C6 #6 C5 #5 N3 1 1 1 45 0 -42.281 0.060 0.000 0.000 0.300
C10 C6 #6 N4 #14 O8 1 1 45 32 0 179.394 0.000 0.000 0.000 0.100
C10 C6 #6 N4 #14 O9 1 1 45 32 0 -3.834 0.099 0.000 0.000 0.100
N1 C2 #2 C1 #1 O1 45 1 3 7 0 50.332 0.262 0.000 0.400 0.400
N1 C2 #2 C7 #7 H10 45 1 1 5 0 171.596 0.014 0.000 0.000 0.300
N1 C2 #2 C7 #7 H11 45 1 1 5 0 52.084 0.013 0.000 0.000 0.300
N1 C2 #2 C7 #7 H12 45 1 1 5 0 -68.418 0.014 0.000 0.000 0.300
N2 C4 #4 C5 #5 N3 45 2 1 45 0 80.777 0.000 0.000 0.000 0.000
N3 C5 #5 C6 #6 N4 45 1 1 45 0 -160.842 0.069 0.000 0.000 0.300
N3 C5 #5 C9 #9 H1 45 1 1 5 0 -169.449 0.022 0.000 0.000 0.300
N3 C5 #5 C9 #9 H2 45 1 1 5 0 69.895 0.020 0.000 0.000 0.300
N3 C5 #5 C9 #9 H3 45 1 1 5 0 -49.748 0.021 0.000 0.000 0.300
N4 C6 #6 C1 #1 O1 45 1 3 7 0 91.703 0.617 0.000 0.400 0.400
N4 C6 #6 C10 #10 H4 45 1 1 5 0 -170.719 0.017 0.000 0.000 0.300
N4 C6 #6 C10 #10 H5 45 1 1 5 0 67.880 0.013 0.000 0.000 0.300
N4 C6 #6 C10 #10 H6 45 1 1 5 0 -52.630 0.011 0.000 0.000 0.300
TOTAL TORSION STRAIN ENERGY = 9.2969
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-90.775 53.568 123.561 -69.993 -150.881 6.538
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.879 2.254 3.556 -1.302 2.521 4.095 0.067
C5 #5 C2 #2 3.096 0.538 1.184 -0.646 13.165 3.938 0.068
C6 #6 C3 #3 2.992 1.356 2.337 -0.981 -6.815 4.075 0.067
C7 #7 C4 #4 3.646 -0.009 0.266 -0.275 0.000 4.075 0.067
C7 #7 C5 #5 4.269 -0.056 0.024 -0.080 0.000 3.938 0.068
C7 #7 C6 #6 3.640 -0.044 0.182 -0.226 0.000 3.938 0.068
C8 #8 C1 #1 3.962 -0.068 0.068 -0.135 3.844 3.961 0.068
C8 #8 C5 #5 3.994 -0.067 0.056 -0.123 3.220 3.938 0.068
C8 #8 C6 #6 4.505 -0.044 0.012 -0.056 3.034 3.938 0.068
C8 #8 C7 #7 3.057 0.651 1.351 -0.700 0.000 3.938 0.068
C9 #9 C1 #1 3.959 -0.068 0.068 -0.136 0.000 3.961 0.068
C9 #9 C2 #2 4.466 -0.046 0.013 -0.059 0.000 3.938 0.068
C9 #9 C3 #3 3.801 -0.050 0.160 -0.210 0.000 4.075 0.067
C10 #10 C2 #2 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068
C10 #10 C3 #3 4.441 -0.054 0.022 -0.076 0.000 4.075 0.067
C10 #10 C4 #4 3.913 -0.062 0.111 -0.173 0.000 4.075 0.067
C10 #10 C9 #9 3.286 0.173 0.612 -0.439 0.000 3.938 0.068
N1 #11 C4 #4 3.504 0.102 0.496 -0.394 3.710 4.115 0.069
N1 #11 C5 #5 4.109 -0.067 0.047 -0.114 24.165 3.984 0.070
N1 #11 C6 #6 3.750 -0.057 0.150 -0.207 15.787 3.984 0.070
N1 #11 C8 #8 3.060 0.785 1.558 -0.772 8.852 3.984 0.070
N2 #12 C1 #1 4.329 -0.059 0.026 -0.084 28.388 4.006 0.070
N2 #12 C2 #2 3.834 -0.066 0.114 -0.179 23.542 3.984 0.070
N2 #12 C6 #6 3.843 -0.066 0.110 -0.177 16.100 3.984 0.070
N2 #12 C8 #8 2.882 1.705 2.839 -1.133 9.810 3.984 0.070
N2 #12 C9 #9 2.848 1.953 3.173 -1.221 0.000 3.984 0.070
N3 #13 C1 #1 3.284 0.265 0.774 -0.509 26.769 4.006 0.070
N3 #13 C2 #2 3.851 -0.067 0.108 -0.174 29.918 3.984 0.070
N3 #13 C3 #3 3.415 0.200 0.665 -0.465 -15.888 4.115 0.069
N3 #13 C10 #10 2.821 2.179 3.479 -1.299 0.000 3.984 0.070
N3 #13 N1 #11 4.355 -0.060 0.026 -0.087 48.224 4.028 0.072
N3 #13 N2 #12 3.102 0.783 1.569 -0.785 52.812 4.028 0.072
N4 #14 C2 #2 3.249 0.293 0.818 -0.525 26.533 3.984 0.070
N4 #14 C3 #3 3.553 0.061 0.421 -0.360 -20.372 4.115 0.069
N4 #14 C4 #4 3.223 0.583 1.259 -0.676 4.029 4.115 0.069
N4 #14 C7 #7 3.604 -0.024 0.244 -0.268 0.000 3.984 0.070
N4 #14 C9 #9 2.821 2.180 3.479 -1.299 0.000 3.984 0.070
N4 #14 N1 #11 4.629 -0.046 0.012 -0.058 45.396 4.028 0.072
N4 #14 N2 #12 4.341 -0.061 0.027 -0.088 50.542 4.028 0.072
N4 #14 N3 #13 3.783 -0.058 0.160 -0.218 41.567 4.028 0.072
O1 #15 C3 #3 3.722 -0.054 0.116 -0.169 10.401 3.916 0.061
O1 #15 C4 #4 4.100 -0.056 0.034 -0.090 -3.019 3.916 0.061
O1 #15 C5 #5 3.710 -0.067 0.075 -0.142 -14.286 3.747 0.067
O1 #15 C7 #7 3.027 0.333 0.865 -0.532 0.000 3.747 0.067
O1 #15 C10 #10 2.724 1.530 2.577 -1.046 0.000 3.747 0.067
O1 #15 N1 #11 2.774 1.491 2.527 -1.036 -40.202 3.805 0.067
O1 #15 N3 #13 4.135 -0.055 0.023 -0.078 -36.172 3.805 0.067
O1 #15 N4 #14 3.108 0.273 0.773 -0.500 -35.959 3.805 0.067
O2 #16 C1 #1 2.894 0.937 1.765 -0.828 -19.705 3.823 0.068
O2 #16 C3 #3 2.831 1.775 2.892 -1.117 12.424 3.955 0.064
O2 #16 C4 #4 3.505 0.006 0.288 -0.283 -3.215 3.955 0.064
O2 #16 C5 #5 4.014 -0.062 0.033 -0.096 -16.080 3.795 0.069
O2 #16 C6 #6 3.931 -0.066 0.044 -0.110 -13.066 3.795 0.069
O2 #16 C7 #7 3.644 -0.065 0.115 -0.180 0.000 3.795 0.069
O2 #16 C8 #8 3.437 -0.025 0.238 -0.263 -6.844 3.795 0.069
O2 #16 N3 #13 3.821 -0.070 0.077 -0.147 -35.673 3.850 0.070
O2 #16 O1 #15 3.276 -0.046 0.214 -0.260 29.590 3.559 0.076
O3 #17 C1 #1 3.304 0.059 0.412 -0.353 -17.301 3.823 0.068
O3 #17 C3 #3 3.465 0.026 0.330 -0.304 10.182 3.955 0.064
O3 #17 C7 #7 2.650 2.503 3.905 -1.402 0.000 3.795 0.069
O3 #17 C8 #8 3.680 -0.067 0.102 -0.169 -6.398 3.795 0.069
O3 #17 O1 #15 3.330 -0.059 0.175 -0.234 29.120 3.559 0.076
O4 #18 C3 #3 3.271 0.201 0.643 -0.442 10.778 3.955 0.064
O4 #18 C5 #5 2.957 0.627 1.322 -0.696 -16.296 3.795 0.069
O4 #18 C8 #8 3.692 -0.067 0.098 -0.165 -6.377 3.795 0.069
O4 #18 C9 #9 3.257 0.078 0.451 -0.373 0.000 3.795 0.069
O4 #18 N3 #13 2.959 0.780 1.551 -0.771 -45.899 3.850 0.070
O5 #19 C2 #2 4.372 -0.044 0.011 -0.054 -17.158 3.795 0.069
O5 #19 C3 #3 2.929 1.181 2.081 -0.899 12.017 3.955 0.064
O5 #19 C5 #5 3.323 0.029 0.357 -0.328 -14.530 3.795 0.069
O5 #19 C8 #8 3.046 0.387 0.962 -0.575 -7.707 3.795 0.069
O5 #19 C9 #9 3.334 0.022 0.343 -0.321 0.000 3.795 0.069
O5 #19 N3 #13 4.221 -0.055 0.021 -0.077 -32.336 3.850 0.070
O6 #20 C1 #1 3.134 0.256 0.752 -0.496 -24.293 3.823 0.068
O6 #20 C2 #2 3.543 -0.052 0.164 -0.216 -21.116 3.795 0.069
O6 #20 C3 #3 3.313 0.150 0.557 -0.407 14.192 3.955 0.064
O6 #20 C4 #4 2.755 2.395 3.722 -1.327 -3.056 3.955 0.064
O6 #20 C6 #6 2.912 0.786 1.553 -0.768 -13.168 3.795 0.069
O6 #20 C9 #9 3.637 -0.064 0.118 -0.182 0.000 3.795 0.069
O6 #20 C10 #10 3.247 0.087 0.469 -0.381 0.000 3.795 0.069
O6 #20 N1 #11 3.606 -0.055 0.160 -0.215 -37.776 3.850 0.070
O6 #20 N2 #12 3.564 -0.047 0.184 -0.232 -39.922 3.850 0.070
O6 #20 N4 #14 4.380 -0.047 0.013 -0.060 -31.176 3.850 0.070
O6 #20 O1 #15 3.830 -0.064 0.029 -0.094 25.367 3.559 0.076
O6 #20 O2 #16 2.832 0.653 1.403 -0.750 31.158 3.620 0.076
O6 #20 O4 #18 3.367 -0.055 0.190 -0.245 26.279 3.620 0.076
O7 #21 C1 #1 4.365 -0.045 0.012 -0.057 -17.522 3.823 0.068
O7 #21 C4 #4 3.446 0.037 0.353 -0.316 -2.452 3.955 0.064
O7 #21 C6 #6 3.315 0.034 0.367 -0.333 -11.591 3.795 0.069
O7 #21 C9 #9 2.633 2.680 4.140 -1.460 0.000 3.795 0.069
O7 #21 C10 #10 3.241 0.093 0.478 -0.385 0.000 3.795 0.069
O7 #21 N2 #12 3.785 -0.070 0.087 -0.157 -37.625 3.850 0.070
O7 #21 N4 #14 4.464 -0.043 0.010 -0.053 -30.596 3.850 0.070
O7 #21 O4 #18 3.394 -0.060 0.172 -0.232 26.071 3.620 0.076
O8 #22 C1 #1 2.811 1.369 2.368 -0.999 -20.281 3.823 0.068
O8 #22 C2 #2 3.051 0.376 0.945 -0.569 -24.468 3.795 0.069
O8 #22 C3 #3 3.126 0.468 1.060 -0.592 15.026 3.955 0.064
O8 #22 C4 #4 3.010 0.824 1.579 -0.755 -3.736 3.955 0.064
O8 #22 C5 #5 2.845 1.083 1.975 -0.892 -16.930 3.795 0.069
O8 #22 C7 #7 3.072 0.332 0.877 -0.545 0.000 3.795 0.069
O8 #22 C8 #8 4.235 -0.051 0.017 -0.067 -5.569 3.795 0.069
O8 #22 C9 #9 3.136 0.219 0.696 -0.476 0.000 3.795 0.069
O8 #22 C10 #10 3.626 -0.063 0.123 -0.186 0.000 3.795 0.069
O8 #22 N2 #12 3.979 -0.067 0.046 -0.113 -35.813 3.850 0.070
O8 #22 N3 #13 4.332 -0.049 0.015 -0.065 -31.517 3.850 0.070
O8 #22 O1 #15 3.685 -0.072 0.048 -0.121 26.349 3.559 0.076
O8 #22 O5 #19 3.993 -0.059 0.021 -0.080 22.209 3.620 0.076
O9 #23 C1 #1 3.328 0.041 0.377 -0.337 -17.174 3.823 0.068
O9 #23 C2 #2 4.383 -0.043 0.010 -0.054 -17.117 3.795 0.069
O9 #23 C4 #4 4.377 -0.049 0.017 -0.066 -2.582 3.955 0.064
O9 #23 C5 #5 3.410 -0.015 0.262 -0.277 -14.166 3.795 0.069
O9 #23 C9 #9 3.387 -0.006 0.284 -0.290 0.000 3.795 0.069
O9 #23 C10 #10 2.622 2.808 4.309 -1.502 0.000 3.795 0.069
O9 #23 O1 #15 3.708 -0.071 0.045 -0.116 26.190 3.559 0.076
H1 #24 C3 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025
H1 #24 C4 #4 2.812 0.445 0.786 -0.341 0.000 3.793 0.025
H1 #24 C6 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H1 #24 C10 #10 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028
H1 #24 N2 #12 2.986 0.120 0.330 -0.211 0.000 3.667 0.028
H1 #24 N3 #13 3.468 -0.024 0.056 -0.080 0.000 3.667 0.028
H1 #24 N4 #14 2.657 0.664 1.109 -0.445 0.000 3.667 0.028
H1 #24 O4 #18 3.689 -0.027 0.011 -0.038 0.000 3.368 0.034
H1 #24 O5 #19 3.057 -0.014 0.116 -0.130 0.000 3.368 0.034
H1 #24 O8 #22 2.625 0.312 0.659 -0.347 0.000 3.368 0.034
H1 #24 O9 #23 3.206 -0.031 0.064 -0.095 0.000 3.368 0.034
H2 #25 C4 #4 3.522 -0.017 0.063 -0.080 0.000 3.793 0.025
H2 #25 C6 #6 2.766 0.313 0.622 -0.309 0.000 3.599 0.028
H2 #25 C10 #10 2.932 0.120 0.332 -0.213 0.000 3.599 0.028
H2 #25 N2 #12 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028
H2 #25 N3 #13 2.837 0.281 0.574 -0.293 0.000 3.667 0.028
H2 #25 N4 #14 2.927 0.171 0.411 -0.239 0.000 3.667 0.028
H2 #25 O7 #21 2.651 0.268 0.593 -0.326 0.000 3.368 0.034
H2 #25 O8 #22 3.569 -0.031 0.016 -0.047 0.000 3.368 0.034
H2 #25 O9 #23 3.100 -0.021 0.097 -0.118 0.000 3.368 0.034
H3 #26 C4 #4 2.915 0.274 0.545 -0.271 0.000 3.793 0.025
H3 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #26 N2 #12 2.668 0.633 1.067 -0.434 0.000 3.667 0.028
H3 #26 N3 #13 2.686 0.581 0.996 -0.415 0.000 3.667 0.028
H3 #26 N4 #14 3.904 -0.024 0.012 -0.037 0.000 3.667 0.028
H3 #26 O4 #18 2.737 0.154 0.419 -0.265 0.000 3.368 0.034
H3 #26 O5 #19 3.170 -0.028 0.074 -0.102 0.000 3.368 0.034
H3 #26 O7 #21 2.530 0.525 0.964 -0.439 0.000 3.368 0.034
H4 #27 C1 #1 2.779 0.328 0.639 -0.312 0.000 3.633 0.027
H4 #27 C5 #5 2.977 0.088 0.281 -0.193 0.000 3.599 0.028
H4 #27 C9 #9 3.866 -0.024 0.011 -0.035 0.000 3.599 0.028
H4 #27 N3 #13 2.615 0.800 1.293 -0.493 0.000 3.667 0.028
H4 #27 N4 #14 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H4 #27 O1 #15 2.826 0.035 0.226 -0.191 0.000 3.280 0.036
H4 #27 O6 #20 2.723 0.169 0.443 -0.274 0.000 3.368 0.034
H4 #27 O7 #21 3.009 -0.004 0.140 -0.144 0.000 3.368 0.034
H5 #28 C1 #1 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027
H5 #28 C5 #5 2.832 0.219 0.485 -0.266 0.000 3.599 0.028
H5 #28 C9 #9 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H5 #28 N3 #13 2.990 0.117 0.326 -0.209 0.000 3.667 0.028
H5 #28 N4 #14 2.811 0.320 0.630 -0.310 0.000 3.667 0.028
H5 #28 O7 #21 3.006 -0.003 0.142 -0.145 0.000 3.368 0.034
H5 #28 O9 #23 2.665 0.246 0.561 -0.315 0.000 3.368 0.034
H5 #28 H2 #25 2.286 0.235 0.470 -0.235 0.000 2.970 0.022
H6 #29 C1 #1 2.773 0.338 0.654 -0.316 0.000 3.633 0.027
H6 #29 C5 #5 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028
H6 #29 N3 #13 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028
H6 #29 N4 #14 2.687 0.580 0.994 -0.414 0.000 3.667 0.028
H6 #29 O1 #15 2.546 0.349 0.723 -0.374 0.000 3.280 0.036
H6 #29 O9 #23 2.500 0.612 1.086 -0.474 0.000 3.368 0.034
H7 #30 C2 #2 2.733 0.370 0.704 -0.334 0.000 3.599 0.028
H7 #30 C4 #4 3.339 0.007 0.119 -0.113 0.000 3.793 0.025
H7 #30 C7 #7 3.166 0.008 0.137 -0.129 0.000 3.599 0.028
H7 #30 N1 #11 2.646 0.697 1.154 -0.457 0.000 3.667 0.028
H7 #30 N2 #12 3.795 -0.026 0.018 -0.044 0.000 3.667 0.028
H7 #30 O2 #16 3.025 -0.008 0.131 -0.139 0.000 3.368 0.034
H7 #30 O3 #17 3.023 -0.007 0.133 -0.140 0.000 3.368 0.034
H8 #31 C2 #2 2.979 0.086 0.278 -0.192 0.000 3.599 0.028
H8 #31 C4 #4 3.146 0.072 0.238 -0.166 0.000 3.793 0.025
H8 #31 C7 #7 2.911 0.137 0.359 -0.223 0.000 3.599 0.028
H8 #31 N1 #11 3.698 -0.028 0.025 -0.052 0.000 3.667 0.028
H8 #31 N2 #12 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028
H8 #31 O5 #19 3.210 -0.031 0.063 -0.094 0.000 3.368 0.034
H9 #32 C2 #2 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #32 C4 #4 2.740 0.609 1.011 -0.402 0.000 3.793 0.025
H9 #32 N1 #11 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028
H9 #32 N2 #12 2.518 1.201 1.828 -0.627 0.000 3.667 0.028
H9 #32 O4 #18 3.128 -0.024 0.087 -0.112 0.000 3.368 0.034
H9 #32 O5 #19 2.630 0.303 0.646 -0.343 0.000 3.368 0.034
H10 #33 C1 #1 2.933 0.139 0.359 -0.220 0.000 3.633 0.027
H10 #33 C3 #3 2.787 0.497 0.858 -0.361 0.000 3.793 0.025
H10 #33 C4 #4 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025
H10 #33 C6 #6 3.646 -0.028 0.024 -0.052 0.000 3.599 0.028
H10 #33 C8 #8 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028
H10 #33 N1 #11 3.477 -0.024 0.054 -0.079 0.000 3.667 0.028
H10 #33 N4 #14 3.187 0.018 0.157 -0.138 0.000 3.667 0.028
H10 #33 O1 #15 3.571 -0.029 0.012 -0.041 0.000 3.280 0.036
H10 #33 O8 #22 2.371 1.143 1.808 -0.664 0.000 3.368 0.034
H10 #33 H8 #31 2.888 -0.021 0.031 -0.052 0.000 2.970 0.022
H11 #34 C1 #1 3.484 -0.025 0.047 -0.072 0.000 3.633 0.027
H11 #34 C3 #3 2.896 0.300 0.582 -0.282 0.000 3.793 0.025
H11 #34 C8 #8 2.822 0.231 0.503 -0.272 0.000 3.599 0.028
H11 #34 N1 #11 2.705 0.534 0.931 -0.397 0.000 3.667 0.028
H11 #34 O3 #17 2.524 0.543 0.990 -0.447 0.000 3.368 0.034
H11 #34 H7 #30 2.695 -0.009 0.072 -0.081 0.000 2.970 0.022
H11 #34 H8 #31 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H12 #35 C1 #1 2.669 0.557 0.960 -0.404 0.000 3.633 0.027
H12 #35 C3 #3 3.513 -0.017 0.064 -0.081 0.000 3.793 0.025
H12 #35 N1 #11 2.830 0.292 0.589 -0.298 0.000 3.667 0.028
H12 #35 N4 #14 3.845 -0.026 0.015 -0.041 0.000 3.667 0.028
H12 #35 O1 #15 2.697 0.128 0.386 -0.258 0.000 3.280 0.036
H12 #35 O3 #17 2.694 0.205 0.499 -0.294 0.000 3.368 0.034
H12 #35 O8 #22 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAWXII
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 20 C4 #4 20
N5 #5 40 C6 #6 1 N7 #7 67 N8 #8 9
C9 #9 1 O10 #10 32 F11 #11 11 F12 #12 11
F13 #13 11 F14 #14 11 H5 #15 28 H61 #16 5
H62 #17 5 H63 #18 5 H91 #19 5 H92 #20 5
H93 #21 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 CR4R C4 #4 CR4R
N5 #5 NC=C C6 #6 CR N7 #7 N2OX N8 #8 N=N
C9 #9 CR O10 #10 OXN F11 #11 F F12 #12 F
F13 #13 F F14 #14 F H5 #15 HNCC H61 #16 HC
H62 #17 HC H63 #18 HC H91 #19 HC H92 #20 HC
H93 #21 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.040 C2 #2 -0.205 C3 #3 0.734 C4 #4 0.734
N5 #5 -0.867 C6 #6 0.369 N7 #7 0.907 N8 #8 -0.453
C9 #9 0.246 O10 #10 -0.633 F11 #11 -0.298 F12 #12 -0.298
F13 #13 -0.298 F14 #14 -0.298 H5 #15 0.400 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000
H93 #21 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000
C9 #9 0.000 O10 #10 0.000 F11 #11 0.000 F12 #12 0.000
F13 #13 0.000 F14 #14 0.000 H5 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000
H93 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.33212
Bond Stretching 1.80541
Angle Bending 5.84501
Out-of-Plane Bending -0.05377
Stretch-Bend -1.02965
Bond Torsion
Rotatable Bonds 0.60533
Ring Bonds 1.60466
Total Torsion 2.20999
Nonbonded
vdW Repulsion 22.69783
vdW Attraction -14.54070
Net vdW 8.15713
Electrostatic 25.39800
RMS gradient = 1.60E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 0 1.354 1.343 0.011 0.089 9.579
C1 #1 C4 #4 30 20 0 1.565 1.507 0.058 0.851 3.977
C1 #1 N5 #5 30 40 0 1.316 1.298 0.018 0.188 8.447
C2 #2 C3 #3 30 20 0 1.502 1.507 -0.005 0.006 3.977
C2 #2 N7 #7 30 67 1 1.409 1.404 0.005 0.010 5.274
C3 #3 C4 #4 20 20 0 1.561 1.526 0.035 0.308 3.663
C3 #3 F11 #11 20 11 0 1.360 1.348 0.012 0.061 6.339
C3 #3 F12 #12 20 11 0 1.360 1.348 0.012 0.061 6.339
C4 #4 F13 #13 20 11 0 1.360 1.348 0.012 0.067 6.339
C4 #4 F14 #14 20 11 0 1.360 1.348 0.012 0.062 6.339
N5 #5 C6 #6 40 1 0 1.450 1.446 0.004 0.005 4.922
N5 #5 H5 #15 40 28 0 1.025 1.018 0.007 0.022 6.576
C6 #6 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H63 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
N7 #7 N8 #8 67 9 0 1.267 1.258 0.009 0.037 6.752
N7 #7 O10 #10 67 32 0 1.275 1.269 0.006 0.018 7.926
N8 #8 C9 #9 9 1 0 1.464 1.458 0.006 0.013 4.763
C9 #9 H91 #19 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 H92 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #9 H93 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.8054
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 30 30 20 4 91.753 95.513 -3.760 0.355 1.117
C2 C1 #1 N5 30 30 40 0 137.552 145.470 -7.918 1.024 0.706
C4 C1 #1 N5 20 30 40 0 130.690 134.526 -3.836 0.255 0.769
C1 C2 #2 C3 30 30 20 4 95.972 95.513 0.459 0.005 1.117
C1 C2 #2 N7 30 30 67 1 129.892 125.792 4.100 0.325 0.907
C3 C2 #2 N7 20 30 67 1 134.121 138.631 -4.510 0.324 0.704
C2 C3 #3 C4 30 20 20 4 86.548 85.303 1.245 0.047 1.399
C2 C3 #3 F11 30 20 11 0 117.322 120.309 -2.987 0.199 0.997
C2 C3 #3 F12 30 20 11 0 117.342 120.309 -2.967 0.196 0.997
C4 C3 #3 F11 20 20 11 0 115.161 116.673 -1.512 0.053 1.051
C4 C3 #3 F12 20 20 11 0 115.236 116.673 -1.437 0.048 1.051
F11 C3 #3 F12 11 20 11 0 105.083 108.020 -2.937 0.290 1.504
C1 C4 #4 C3 30 20 20 4 85.644 85.303 0.341 0.004 1.399
C1 C4 #4 F13 30 20 11 0 116.840 120.309 -3.469 0.269 0.997
C1 C4 #4 F14 30 20 11 0 117.116 120.309 -3.193 0.228 0.997
C3 C4 #4 F13 20 20 11 0 115.763 116.673 -0.910 0.019 1.051
C3 C4 #4 F14 20 20 11 0 115.735 116.673 -0.938 0.020 1.051
F13 C4 #4 F14 11 20 11 0 105.461 108.020 -2.559 0.220 1.504
C1 N5 #5 C6 30 40 1 0 123.652 118.604 5.048 0.552 1.024
C1 N5 #5 H5 30 40 28 0 120.139 119.230 0.909 0.012 0.656
C6 N5 #5 H5 1 40 28 0 114.478 112.374 2.104 0.066 0.689
N5 C6 #6 H61 40 1 5 0 110.575 109.870 0.705 0.008 0.719
N5 C6 #6 H62 40 1 5 0 111.156 109.870 1.286 0.026 0.719
N5 C6 #6 H63 40 1 5 0 109.717 109.870 -0.153 0.000 0.719
H61 C6 #6 H62 5 1 5 0 109.079 108.836 0.243 0.001 0.516
H61 C6 #6 H63 5 1 5 0 108.267 108.836 -0.569 0.004 0.516
H62 C6 #6 H63 5 1 5 0 107.962 108.836 -0.874 0.009 0.516
C2 N7 #7 N8 30 67 9 1 117.260 118.899 -1.639 0.068 1.142
C2 N7 #7 O10 30 67 32 1 115.783 114.854 0.929 0.026 1.370
N8 N7 #7 O10 9 67 32 0 126.955 125.531 1.424 0.058 1.325
N7 N8 #8 C9 67 9 1 0 112.140 106.413 5.727 0.960 1.391
N8 C9 #9 H91 9 1 5 0 111.613 109.894 1.719 0.047 0.733
N8 C9 #9 H92 9 1 5 0 108.719 109.894 -1.175 0.022 0.733
N8 C9 #9 H93 9 1 5 0 111.602 109.894 1.708 0.046 0.733
H91 C9 #9 H92 5 1 5 0 107.411 108.836 -1.425 0.023 0.516
H91 C9 #9 H93 5 1 5 0 109.892 108.836 1.056 0.013 0.516
H92 C9 #9 H93 5 1 5 0 107.416 108.836 -1.420 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 5.8450
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 30 30 20 4 91.753 -3.760 0.011 -0.077 0.705
C4 C1 #1 C2 20 30 30 4 91.753 -3.760 0.058 -0.225 0.413
C2 C1 #1 N5 30 30 40 0 137.552 -7.918 0.011 -0.069 0.300
N5 C1 #1 C2 40 30 30 0 137.552 -7.918 0.018 -0.107 0.300
C4 C1 #1 N5 20 30 40 0 130.690 -3.836 0.058 -0.167 0.300
N5 C1 #1 C4 40 30 20 0 130.690 -3.836 0.018 -0.052 0.300
C1 C2 #2 C3 30 30 20 4 95.972 0.459 0.011 0.009 0.705
C3 C2 #2 C1 20 30 30 4 95.972 0.459 -0.005 -0.002 0.413
C1 C2 #2 N7 30 30 67 2 129.892 4.100 0.011 0.036 0.300
N7 C2 #2 C1 67 30 30 2 129.892 4.100 0.005 0.016 0.300
C3 C2 #2 N7 20 30 67 2 134.121 -4.510 -0.005 0.016 0.300
N7 C2 #2 C3 67 30 20 2 134.121 -4.510 0.005 -0.017 0.300
C2 C3 #3 C4 30 20 20 4 86.548 1.245 -0.005 -0.008 0.529
C4 C3 #3 C2 20 20 30 4 86.548 1.245 0.035 0.038 0.340
C2 C3 #3 F11 30 20 11 0 117.322 -2.987 -0.005 0.010 0.300
F11 C3 #3 C2 11 20 30 0 117.322 -2.987 0.012 -0.026 0.300
C2 C3 #3 F12 30 20 11 0 117.342 -2.967 -0.005 0.010 0.300
F12 C3 #3 C2 11 20 30 0 117.342 -2.967 0.012 -0.026 0.300
C4 C3 #3 F11 20 20 11 0 115.161 -1.512 0.035 -0.040 0.300
F11 C3 #3 C4 11 20 20 0 115.161 -1.512 0.012 -0.013 0.300
C4 C3 #3 F12 20 20 11 0 115.236 -1.437 0.035 -0.038 0.300
F12 C3 #3 C4 11 20 20 0 115.236 -1.437 0.012 -0.013 0.300
F11 C3 #3 F12 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300
F12 C3 #3 F11 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300
C1 C4 #4 C3 30 20 20 4 85.644 0.341 0.058 0.026 0.529
C3 C4 #4 C1 20 20 30 4 85.644 0.341 0.035 0.010 0.340
C1 C4 #4 F13 30 20 11 0 116.840 -3.469 0.058 -0.151 0.300
F13 C4 #4 C1 11 20 30 0 116.840 -3.469 0.012 -0.032 0.300
C1 C4 #4 F14 30 20 11 0 117.116 -3.193 0.058 -0.139 0.300
F14 C4 #4 C1 11 20 30 0 117.116 -3.193 0.012 -0.028 0.300
C3 C4 #4 F13 20 20 11 0 115.763 -0.910 0.035 -0.024 0.300
F13 C4 #4 C3 11 20 20 0 115.763 -0.910 0.012 -0.008 0.300
C3 C4 #4 F14 20 20 11 0 115.735 -0.938 0.035 -0.025 0.300
F14 C4 #4 C3 11 20 20 0 115.735 -0.938 0.012 -0.008 0.300
F13 C4 #4 F14 11 20 11 0 105.461 -2.559 0.012 -0.024 0.300
F14 C4 #4 F13 11 20 11 0 105.461 -2.559 0.012 -0.023 0.300
C1 N5 #5 C6 30 40 1 0 123.652 5.048 0.018 0.068 0.300
C6 N5 #5 C1 1 40 30 0 123.652 5.048 0.004 0.014 0.300
C1 N5 #5 H5 30 40 28 0 120.139 0.909 0.018 0.012 0.300
H5 N5 #5 C1 28 40 30 0 120.139 0.909 0.007 0.002 0.100
C6 N5 #5 H5 1 40 28 0 114.478 2.104 0.004 0.005 0.238
H5 N5 #5 C6 28 40 1 0 114.478 2.104 0.007 0.003 0.091
N5 C6 #6 H61 40 1 5 0 110.575 0.705 0.004 0.002 0.335
H61 C6 #6 N5 5 1 40 0 110.575 0.705 0.002 0.000 0.023
N5 C6 #6 H62 40 1 5 0 111.156 1.286 0.004 0.004 0.335
H62 C6 #6 N5 5 1 40 0 111.156 1.286 0.002 0.000 0.023
N5 C6 #6 H63 40 1 5 0 109.717 -0.153 0.004 0.000 0.335
H63 C6 #6 N5 5 1 40 0 109.717 -0.153 0.001 0.000 0.023
H61 C6 #6 H62 5 1 5 0 109.079 0.243 0.002 0.000 0.115
H62 C6 #6 H61 5 1 5 0 109.079 0.243 0.002 0.000 0.115
H61 C6 #6 H63 5 1 5 0 108.267 -0.569 0.002 0.000 0.115
H63 C6 #6 H61 5 1 5 0 108.267 -0.569 0.001 0.000 0.115
H62 C6 #6 H63 5 1 5 0 107.962 -0.874 0.002 0.000 0.115
H63 C6 #6 H62 5 1 5 0 107.962 -0.874 0.001 0.000 0.115
C2 N7 #7 N8 30 67 9 2 117.260 -1.639 0.005 -0.006 0.300
N8 N7 #7 C2 9 67 30 2 117.260 -1.639 0.009 -0.011 0.300
C2 N7 #7 O10 30 67 32 1 115.783 0.929 0.005 0.004 0.300
O10 N7 #7 C2 32 67 30 1 115.783 0.929 0.006 0.004 0.300
N8 N7 #7 O10 9 67 32 0 126.955 1.424 0.009 0.009 0.300
O10 N7 #7 N8 32 67 9 0 126.955 1.424 0.006 0.006 0.300
N7 N8 #8 C9 67 9 1 0 112.140 5.727 0.009 0.038 0.300
C9 N8 #8 N7 1 9 67 0 112.140 5.727 0.006 0.027 0.300
N8 C9 #9 H91 9 1 5 0 111.613 1.719 0.006 0.011 0.418
H91 C9 #9 N8 5 1 9 0 111.613 1.719 0.003 0.000 0.040
N8 C9 #9 H92 9 1 5 0 108.719 -1.175 0.006 -0.008 0.418
H92 C9 #9 N8 5 1 9 0 108.719 -1.175 0.002 0.000 0.040
N8 C9 #9 H93 9 1 5 0 111.602 1.708 0.006 0.011 0.418
H93 C9 #9 N8 5 1 9 0 111.602 1.708 0.003 0.000 0.040
H91 C9 #9 H92 5 1 5 0 107.411 -1.425 0.003 -0.001 0.115
H92 C9 #9 H91 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115
H91 C9 #9 H93 5 1 5 0 109.892 1.056 0.003 0.001 0.115
H93 C9 #9 H91 5 1 5 0 109.892 1.056 0.003 0.001 0.115
H92 C9 #9 H93 5 1 5 0 107.416 -1.420 0.002 -0.001 0.115
H93 C9 #9 H92 5 1 5 0 107.416 -1.420 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0297
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C4 N5 #5 30 30 20 40 -0.549 0.000 0.010
C2 C1 N5 C4 #4 30 30 40 20 0.813 0.000 0.010
C4 C1 N5 C2 #2 20 30 40 30 -0.723 0.000 0.010
C1 C2 C3 N7 #7 30 30 20 67 -1.002 0.000 0.010
C1 C2 N7 C3 #3 30 30 67 20 1.299 0.000 0.010
C3 C2 N7 C1 #1 20 30 67 30 -1.388 0.000 0.010
C1 N5 C6 H5 #15 30 40 1 28 -13.646 -0.020 -0.005
C1 N5 H5 C6 #6 30 40 28 1 13.126 -0.019 -0.005
C6 N5 H5 C1 #1 1 40 28 30 -12.462 -0.017 -0.005
C2 N7 N8 O10 #10 30 67 9 32 0.496 0.000 0.070
C2 N7 O10 N8 #8 30 67 32 9 -0.489 0.000 0.070
N8 N7 O10 C2 #2 9 67 32 30 0.552 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0538
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 30 30 20 20 4 -2.289 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 F11 30 30 20 11 0 -118.921 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 F12 30 30 20 11 0 114.433 0.000 0.000 0.000 0.000
C1 C2 #2 N7 #7 N8 30 30 67 9 1 -175.939 0.009 0.000 1.800 0.000
C1 C2 #2 N7 #7 O10 30 30 67 32 1 4.612 0.012 0.000 1.800 0.000
C1 C4 #4 C3 #3 C2 30 20 20 30 4 1.976 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 F11 30 20 20 11 0 120.642 0.200 0.000 0.000 0.200
C1 C4 #4 C3 #3 F12 30 20 20 11 0 -116.726 0.199 0.000 0.000 0.200
C1 N5 #5 C6 #6 H61 30 40 1 5 0 68.785 0.013 0.000 0.000 0.250
C1 N5 #5 C6 #6 H62 30 40 1 5 0 -52.523 0.009 0.000 0.000 0.250
C1 N5 #5 C6 #6 H63 30 40 1 5 0 -171.862 0.011 0.000 0.000 0.250
C2 C1 #1 C4 #4 C3 30 30 20 20 4 -2.189 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 F13 30 30 20 11 0 114.555 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 F14 30 30 20 11 0 -118.948 0.000 0.000 0.000 0.000
C2 C1 #1 N5 #5 C6 30 30 40 1 0 -170.523 0.098 0.000 3.600 0.000
C2 C1 #1 N5 #5 H5 30 30 40 28 0 -6.355 0.044 0.000 3.600 0.000
C2 C3 #3 C4 #4 F13 30 20 20 11 0 -115.801 0.198 0.000 0.000 0.200
C2 C3 #3 C4 #4 F14 30 20 20 11 0 120.058 0.200 0.000 0.000 0.200
C2 N7 #7 N8 #8 C9 30 67 9 1 0 -179.803 0.000 0.000 12.000 0.000
C3 C2 #2 C1 #1 C4 20 30 30 20 4 2.281 0.003 0.000 1.800 0.000
C3 C2 #2 C1 #1 N5 20 30 30 40 0 -178.532 0.008 0.000 12.000 0.000
C3 C2 #2 N7 #7 N8 20 30 67 9 1 2.252 0.003 0.000 1.800 0.000
C3 C2 #2 N7 #7 O10 20 30 67 32 1 -177.197 0.004 0.000 1.800 0.000
C3 C4 #4 C1 #1 N5 20 20 30 40 0 178.535 0.000 0.000 0.000 0.000
C4 C1 #1 C2 #2 N7 20 30 30 67 0 -179.025 0.003 0.000 12.000 0.000
C4 C1 #1 N5 #5 C6 20 30 40 1 0 8.405 0.077 0.000 3.600 0.000
C4 C1 #1 N5 #5 H5 20 30 40 28 0 172.573 0.060 0.000 3.600 0.000
C4 C3 #3 C2 #2 N7 20 20 30 67 2 179.107 0.000 0.000 0.000 0.000
N5 C1 #1 C2 #2 N7 40 30 30 67 0 0.162 0.000 0.000 12.000 0.000
N5 C1 #1 C4 #4 F13 40 30 20 11 0 -64.721 0.000 0.000 0.000 0.000
N5 C1 #1 C4 #4 F14 40 30 20 11 0 61.776 0.000 0.000 0.000 0.000
N7 C2 #2 C3 #3 F11 67 30 20 11 2 62.474 0.000 0.000 0.000 0.000
N7 C2 #2 C3 #3 F12 67 30 20 11 2 -64.172 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H91 67 9 1 5 0 -61.547 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H92 67 9 1 5 0 -179.846 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H93 67 9 1 5 0 61.854 0.000 0.000 0.000 0.000
C9 N8 #8 N7 #7 O10 1 9 67 32 0 -0.424 0.001 0.000 12.000 0.000
F11 C3 #3 C4 #4 F13 11 20 20 11 0 2.865 0.199 0.000 0.000 0.200
F11 C3 #3 C4 #4 F14 11 20 20 11 0 -121.277 0.200 0.000 0.000 0.200
F12 C3 #3 C4 #4 F13 11 20 20 11 0 125.497 0.196 0.000 0.000 0.200
F12 C3 #3 C4 #4 F14 11 20 20 11 0 1.356 0.200 0.000 0.000 0.200
H5 N5 #5 C6 #6 H61 28 40 1 5 0 -96.191 0.038 0.000 -0.097 0.203
H5 N5 #5 C6 #6 H62 28 40 1 5 0 142.501 0.104 0.000 -0.097 0.203
H5 N5 #5 C6 #6 H63 28 40 1 5 0 23.162 0.122 0.000 -0.097 0.203
TOTAL TORSION STRAIN ENERGY = 2.2100
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.160 8.157 22.698 -14.541 25.398 0.605
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 C3 #3 3.440 0.022 0.345 -0.324 -45.418 3.914 0.070
C6 #6 C2 #2 3.768 -0.044 0.178 -0.222 -4.936 4.075 0.067
C6 #6 C3 #3 4.391 -0.050 0.016 -0.066 20.258 3.938 0.068
C6 #6 C4 #4 3.144 0.416 1.000 -0.584 21.123 3.938 0.068
N7 #7 C4 #4 3.509 -0.021 0.252 -0.273 46.585 3.891 0.070
N7 #7 N5 #5 3.235 0.172 0.631 -0.459 -59.626 3.866 0.072
N8 #8 C1 #1 3.585 -0.006 0.272 -0.278 1.242 4.015 0.066
N8 #8 C3 #3 3.036 0.561 1.227 -0.666 -26.835 3.867 0.069
N8 #8 C4 #4 4.261 -0.054 0.020 -0.073 -25.611 3.867 0.069
N8 #8 N5 #5 4.465 -0.043 0.010 -0.054 28.892 3.841 0.072
C9 #9 C2 #2 3.589 0.017 0.321 -0.304 -3.452 4.075 0.067
C9 #9 C3 #3 4.495 -0.045 0.012 -0.057 13.194 3.938 0.068
O10 #10 C1 #1 2.836 1.743 2.848 -1.105 2.185 3.955 0.064
O10 #10 C3 #3 3.743 -0.069 0.082 -0.151 -30.508 3.795 0.069
O10 #10 C4 #4 4.202 -0.052 0.018 -0.071 -36.286 3.795 0.069
O10 #10 N5 #5 3.027 0.395 0.992 -0.596 59.227 3.767 0.072
O10 #10 C9 #9 2.607 2.979 4.536 -1.557 -14.597 3.795 0.069
F11 #11 C1 #1 3.161 0.121 0.415 -0.294 0.925 3.797 0.045
F11 #11 N7 #7 3.318 -0.046 0.125 -0.171 -19.987 3.532 0.057
F11 #11 N8 #8 3.360 -0.055 0.096 -0.151 13.148 3.494 0.058
F12 #12 C1 #1 3.124 0.156 0.472 -0.316 0.935 3.797 0.045
F12 #12 N7 #7 3.328 -0.047 0.120 -0.168 -19.927 3.532 0.057
F12 #12 N8 #8 3.353 -0.054 0.099 -0.153 13.175 3.494 0.058
F13 #13 C2 #2 3.099 0.184 0.518 -0.334 4.832 3.797 0.045
F13 #13 N5 #5 3.264 -0.029 0.169 -0.198 19.416 3.568 0.055
F13 #13 C6 #6 3.374 -0.040 0.118 -0.159 -10.667 3.604 0.052
F13 #13 F11 #11 2.731 -0.040 0.251 -0.290 7.952 2.992 0.080
F13 #13 F12 #12 3.497 -0.047 0.010 -0.057 6.235 2.992 0.080
F14 #14 C2 #2 3.137 0.143 0.452 -0.308 4.774 3.797 0.045
F14 #14 N5 #5 3.252 -0.026 0.177 -0.203 19.490 3.568 0.055
F14 #14 C6 #6 3.451 -0.048 0.089 -0.137 -10.432 3.604 0.052
F14 #14 F11 #11 3.469 -0.049 0.012 -0.061 6.285 2.992 0.080
F14 #14 F12 #12 2.732 -0.040 0.251 -0.290 7.951 2.992 0.080
H5 #15 C2 #2 2.832 0.086 0.292 -0.207 -7.087 3.403 0.031
H5 #15 C4 #4 3.522 -0.028 0.013 -0.041 20.471 3.276 0.033
H5 #15 O10 #10 2.517 -0.019 0.017 -0.035 -32.751 2.494 0.019
H61 #16 C1 #1 2.830 0.409 0.736 -0.327 0.000 3.793 0.025
H61 #16 C4 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H61 #16 F13 #13 3.081 -0.038 0.026 -0.064 0.000 2.981 0.040
H61 #16 H5 #15 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021
H62 #17 C1 #1 2.740 0.610 1.012 -0.402 0.000 3.793 0.025
H62 #17 C4 #4 2.996 0.076 0.261 -0.185 0.000 3.599 0.028
H62 #17 F13 #13 3.279 -0.031 0.012 -0.043 0.000 2.981 0.040
H62 #17 F14 #14 2.863 -0.037 0.067 -0.104 0.000 2.981 0.040
H62 #17 H5 #15 2.928 -0.020 0.011 -0.031 0.000 2.792 0.021
H63 #18 C1 #1 3.315 0.012 0.130 -0.118 0.000 3.793 0.025
H63 #18 H5 #15 2.280 0.086 0.244 -0.158 0.000 2.792 0.021
H91 #19 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025
H91 #19 N7 #7 2.603 0.582 1.016 -0.434 0.000 3.526 0.030
H91 #19 O10 #10 2.617 0.327 0.681 -0.354 0.000 3.368 0.034
H92 #20 N7 #7 3.185 -0.010 0.109 -0.118 0.000 3.526 0.030
H92 #20 O10 #10 3.688 -0.027 0.011 -0.038 0.000 3.368 0.034
H93 #21 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025
H93 #21 N7 #7 2.605 0.576 1.008 -0.432 0.000 3.526 0.030
H93 #21 O10 #10 2.616 0.329 0.684 -0.355 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAWYUV
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 6 C2 #3 3 C3 #4 2
C4 #5 2 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 37 C9 #10 37 C10 #11 37 O11 #12 7
H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 OC=O C2 #3 COO C3 #4 C=C
C4 #5 C=C C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 CB C9 #10 CB C10 #11 CB O11 #12 O=CO
H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.140 O1 #2 -0.232 C2 #3 0.706 C3 #4 -0.136
C4 #5 0.112 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.150 C9 #10 0.083 C10 #11 0.028 O11 #12 -0.570
H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150
H8 #17 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O11 #12 0.000
H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 20.92222
Bond Stretching 2.05204
Angle Bending 12.88627
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35918
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.29100
Total Torsion 0.29100
Nonbonded
vdW Repulsion 42.61934
vdW Attraction -19.41713
Net vdW 23.20221
Electrostatic -17.15012
RMS gradient = 1.65E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #5 12 2 0 1.727 1.720 0.007 0.011 3.390
O1 #2 C2 #3 6 3 0 1.384 1.355 0.029 0.340 5.801
O1 #2 C9 #10 6 37 0 1.409 1.376 0.033 0.409 5.614
C2 #3 C3 #4 3 2 1 1.466 1.468 -0.002 0.002 4.565
C2 #3 O11 #12 3 7 0 1.225 1.222 0.003 0.011 12.950
C3 #4 C4 #5 2 2 0 1.335 1.333 0.002 0.004 9.505
C3 #4 H3 #13 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #5 C10 #11 2 37 1 1.463 1.449 0.014 0.070 5.007
C5 #6 C6 #7 37 37 0 1.400 1.374 0.026 0.265 5.573
C5 #6 C10 #11 37 37 0 1.401 1.374 0.027 0.283 5.573
C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.160 5.573
C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #8 C8 #9 37 37 0 1.391 1.374 0.017 0.117 5.573
C7 #8 H7 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.173 5.573
C8 #9 H8 #17 37 5 0 1.086 1.084 0.002 0.002 5.306
C9 #10 C10 #11 37 37 0 1.396 1.374 0.022 0.191 5.573
TOTAL BOND STRAIN ENERGY = 2.0520
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #2 C9 3 6 37 0 121.359 95.300 26.059 7.478 0.614
O1 C2 #3 C3 6 3 2 1 117.155 106.510 10.645 2.143 0.932
O1 C2 #3 O11 6 3 7 0 122.287 124.425 -2.138 0.118 1.155
C3 C2 #3 O11 2 3 7 1 120.559 122.623 -2.064 0.089 0.936
C2 C3 #4 C4 3 2 2 1 122.125 111.297 10.828 1.295 0.545
C2 C3 #4 H3 3 2 5 1 115.461 117.291 -1.830 0.036 0.487
C4 C3 #4 H3 2 2 5 0 122.414 121.004 1.410 0.023 0.535
CL1 C4 #5 C3 12 2 2 0 119.166 120.132 -0.966 0.019 0.931
CL1 C4 #5 C10 12 2 37 1 120.461 116.136 4.325 0.388 0.976
C3 C4 #5 C10 2 2 37 1 120.373 117.508 2.865 0.105 0.598
C6 C5 #6 C10 37 37 37 0 120.697 119.977 0.720 0.008 0.669
C6 C5 #6 H5 37 37 5 0 118.051 120.571 -2.520 0.080 0.563
C10 C5 #6 H5 37 37 5 0 121.252 120.571 0.681 0.006 0.563
C5 C6 #7 C7 37 37 37 0 120.372 119.977 0.395 0.002 0.669
C5 C6 #7 H6 37 37 5 0 119.780 120.571 -0.791 0.008 0.563
C7 C6 #7 H6 37 37 5 0 119.848 120.571 -0.723 0.006 0.563
C6 C7 #8 C8 37 37 37 0 119.754 119.977 -0.223 0.001 0.669
C6 C7 #8 H7 37 37 5 0 120.122 120.571 -0.449 0.002 0.563
C8 C7 #8 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C7 C8 #9 C9 37 37 37 0 119.221 119.977 -0.756 0.008 0.669
C7 C8 #9 H8 37 37 5 0 120.386 120.571 -0.185 0.000 0.563
C9 C8 #9 H8 37 37 5 0 120.393 120.571 -0.178 0.000 0.563
O1 C9 #10 C8 6 37 37 0 116.396 116.495 -0.099 0.000 0.968
O1 C9 #10 C10 6 37 37 0 121.303 116.495 4.808 0.474 0.968
C8 C9 #10 C10 37 37 37 0 122.301 119.977 2.324 0.078 0.669
C4 C10 #11 C5 2 37 37 1 124.660 119.695 4.965 0.371 0.712
C4 C10 #11 C9 2 37 37 1 117.685 119.695 -2.010 0.064 0.712
C5 C10 #11 C9 37 37 37 0 117.655 119.977 -2.322 0.080 0.669
TOTAL ANGLE STRAIN ENERGY = 12.8863
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #2 C9 3 6 37 0 121.359 26.059 0.029 -0.433 -0.225
C9 O1 #2 C2 37 6 3 0 121.359 26.059 0.033 -0.689 -0.320
O1 C2 #3 C3 6 3 2 1 117.155 10.645 0.029 0.372 0.473
C3 C2 #3 O1 2 3 6 1 117.155 10.645 -0.002 -0.024 0.429
O1 C2 #3 O11 6 3 7 0 122.287 -2.138 0.029 -0.078 0.494
O11 C2 #3 O1 7 3 6 0 122.287 -2.138 0.003 -0.011 0.578
C3 C2 #3 O11 2 3 7 1 120.559 -2.064 -0.002 0.002 0.214
O11 C2 #3 C3 7 3 2 1 120.559 -2.064 0.003 -0.014 0.794
C2 C3 #4 C4 3 2 2 2 122.125 10.828 -0.002 -0.007 0.112
C4 C3 #4 C2 2 2 3 2 122.125 10.828 0.002 0.010 0.155
C2 C3 #4 H3 3 2 5 1 115.461 -1.830 -0.002 0.003 0.264
H3 C3 #4 C2 5 2 3 1 115.461 -1.830 0.000 0.000 0.156
C4 C3 #4 H3 2 2 5 0 122.414 1.410 0.002 0.002 0.207
H3 C3 #4 C4 5 2 2 0 122.414 1.410 0.000 0.000 0.157
CL1 C4 #5 C3 12 2 2 0 119.166 -0.966 0.007 -0.008 0.500
C3 C4 #5 CL1 2 2 12 0 119.166 -0.966 0.002 -0.002 0.300
CL1 C4 #5 C10 12 2 37 2 120.461 4.325 0.007 0.036 0.500
C10 C4 #5 CL1 37 2 12 2 120.461 4.325 0.014 0.046 0.300
C3 C4 #5 C10 2 2 37 2 120.373 2.865 0.002 0.002 0.143
C10 C4 #5 C3 37 2 2 2 120.373 2.865 0.014 0.018 0.172
C6 C5 #6 C10 37 37 37 0 120.697 0.720 0.026 -0.020 -0.411
C10 C5 #6 C6 37 37 37 0 120.697 0.720 0.027 -0.020 -0.411
C6 C5 #6 H5 37 37 5 0 118.051 -2.520 0.026 -0.042 0.250
H5 C5 #6 C6 5 37 37 0 118.051 -2.520 0.004 -0.006 0.279
C10 C5 #6 H5 37 37 5 0 121.252 0.681 0.027 0.012 0.250
H5 C5 #6 C10 5 37 37 0 121.252 0.681 0.004 0.002 0.279
C5 C6 #7 C7 37 37 37 0 120.372 0.395 0.026 -0.011 -0.411
C7 C6 #7 C5 37 37 37 0 120.372 0.395 0.020 -0.008 -0.411
C5 C6 #7 H6 37 37 5 0 119.780 -0.791 0.026 -0.013 0.250
H6 C6 #7 C5 5 37 37 0 119.780 -0.791 0.004 -0.002 0.279
C7 C6 #7 H6 37 37 5 0 119.848 -0.723 0.020 -0.009 0.250
H6 C6 #7 C7 5 37 37 0 119.848 -0.723 0.004 -0.002 0.279
C6 C7 #8 C8 37 37 37 0 119.754 -0.223 0.020 0.005 -0.411
C8 C7 #8 C6 37 37 37 0 119.754 -0.223 0.017 0.004 -0.411
C6 C7 #8 H7 37 37 5 0 120.122 -0.449 0.020 -0.006 0.250
H7 C7 #8 C6 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279
C8 C7 #8 H7 37 37 5 0 120.123 -0.448 0.017 -0.005 0.250
H7 C7 #8 C8 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
C7 C8 #9 C9 37 37 37 0 119.221 -0.756 0.017 0.014 -0.411
C9 C8 #9 C7 37 37 37 0 119.221 -0.756 0.021 0.017 -0.411
C7 C8 #9 H8 37 37 5 0 120.386 -0.185 0.017 -0.002 0.250
H8 C8 #9 C7 5 37 37 0 120.386 -0.185 0.002 0.000 0.279
C9 C8 #9 H8 37 37 5 0 120.393 -0.178 0.021 -0.002 0.250
H8 C8 #9 C9 5 37 37 0 120.393 -0.178 0.002 0.000 0.279
O1 C9 #10 C8 6 37 37 0 116.396 -0.099 0.033 -0.007 0.830
C8 C9 #10 O1 37 37 6 0 116.396 -0.099 0.021 -0.002 0.339
O1 C9 #10 C10 6 37 37 0 121.303 4.808 0.033 0.330 0.830
C10 C9 #10 O1 37 37 6 0 121.303 4.808 0.022 0.091 0.339
C8 C9 #10 C10 37 37 37 0 122.301 2.324 0.021 -0.051 -0.411
C10 C9 #10 C8 37 37 37 0 122.301 2.324 0.022 -0.054 -0.411
C4 C10 #11 C5 2 37 37 1 124.660 4.965 0.014 0.057 0.321
C5 C10 #11 C4 37 37 2 1 124.660 4.965 0.027 0.080 0.235
C4 C10 #11 C9 2 37 37 1 117.685 -2.010 0.014 -0.023 0.321
C9 C10 #11 C4 37 37 2 1 117.685 -2.010 0.022 -0.026 0.235
C5 C10 #11 C9 37 37 37 0 117.655 -2.322 0.027 0.065 -0.411
C9 C10 #11 C5 37 37 37 0 117.655 -2.322 0.022 0.054 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3592
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 O11 #12 6 3 2 7 0.000 0.000 0.127
O1 C2 O11 C3 #4 6 3 7 2 0.000 0.000 0.127
C3 C2 O11 O1 #2 2 3 7 6 0.000 0.000 0.127
C2 C3 C4 H3 #13 3 2 2 5 0.000 0.000 0.012
C2 C3 H3 C4 #5 3 2 5 2 0.000 0.000 0.012
C4 C3 H3 C2 #3 2 2 5 3 0.000 0.000 0.012
CL1 C4 C3 C10 #11 12 2 2 37 0.000 0.000 0.020
CL1 C4 C10 C3 #4 12 2 37 2 0.000 0.000 0.020
C3 C4 C10 CL1 #1 2 2 37 12 0.000 0.000 0.020
C6 C5 C10 H5 #14 37 37 37 5 0.000 0.000 0.015
C6 C5 H5 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C5 H5 C6 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #8 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #6 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #9 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #17 37 37 37 5 0.000 0.000 0.015
C7 C8 H8 C9 #10 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C7 #8 37 37 5 37 0.000 0.000 0.015
O1 C9 C8 C10 #11 6 37 37 37 0.000 0.000 0.048
O1 C9 C10 C8 #9 6 37 37 37 0.000 0.000 0.048
C8 C9 C10 O1 #2 37 37 37 6 0.000 0.000 0.048
C4 C10 C5 C9 #10 2 37 37 37 0.000 0.000 0.031
C4 C10 C9 C5 #6 2 37 37 37 0.000 0.000 0.031
C5 C10 C9 C4 #5 37 37 37 2 0.000 0.000 0.031
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #5 C3 #4 C2 12 2 2 3 0 -179.999 0.000 0.000 12.000 0.000
CL1 C4 #5 C3 #4 H3 12 2 2 5 0 0.000 0.000 0.000 12.000 0.000
CL1 C4 #5 C10 #11 C5 12 2 37 37 1 -0.003 0.000 0.000 2.000 0.000
CL1 C4 #5 C10 #11 C9 12 2 37 37 1 179.999 0.000 0.000 2.000 0.000
O1 C2 #3 C3 #4 C4 6 3 2 2 1 0.002 -0.143 -0.143 1.466 0.000
O1 C2 #3 C3 #4 H3 6 3 2 5 1 -179.998 0.000 0.359 1.539 0.194
O1 C9 #10 C8 #9 C7 6 37 37 37 0 179.998 0.000 0.000 7.000 0.000
O1 C9 #10 C8 #9 H8 6 37 37 5 0 0.001 0.000 0.000 7.000 0.000
O1 C9 #10 C10 #11 C4 6 37 37 2 0 -0.001 0.000 0.000 7.000 0.000
O1 C9 #10 C10 #11 C5 6 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C2 O1 #2 C9 #10 C8 3 6 37 37 0 -179.999 0.000 0.000 2.576 0.000
C2 O1 #2 C9 #10 C10 3 6 37 37 0 0.002 0.000 0.000 2.576 0.000
C2 C3 #4 C4 #5 C10 3 2 2 37 0 -0.001 0.000 0.000 12.000 0.000
C3 C2 #3 O1 #2 C9 2 3 6 37 2 -0.002 0.000 0.000 5.500 0.000
C3 C4 #5 C10 #11 C5 2 2 37 37 1 179.998 0.000 0.000 1.542 0.434
C3 C4 #5 C10 #11 C9 2 2 37 37 1 0.001 0.434 0.000 1.542 0.434
C4 C3 #4 C2 #3 O11 2 2 3 7 1 179.998 0.000 0.362 1.978 0.000
C4 C10 #11 C5 #6 C6 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C4 C10 #11 C5 #6 H5 2 37 37 5 0 0.005 0.000 0.000 7.000 0.000
C4 C10 #11 C9 #10 C8 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C5 C10 #11 C9 #10 C8 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C6 C5 #6 C10 #11 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C8 C7 #8 C6 #7 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C9 O1 #2 C2 #3 O11 37 6 3 7 0 -179.999 0.000 0.635 5.890 -0.446
C9 C8 #9 C7 #8 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 C10 #11 C5 #6 H5 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C10 C4 #5 C3 #4 H3 37 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C10 C5 #6 C6 #7 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
O11 C2 #3 C3 #4 H3 7 3 2 5 1 -0.001 0.000 0.000 2.046 0.000
H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H7 C7 #8 C8 #9 H8 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2910
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
6.052 23.202 42.619 -19.417 -17.150 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 CL1 #1 4.536 -0.076 0.016 -0.092 2.357 3.866 0.132
C2 #3 CL1 #1 4.037 -0.136 0.137 -0.273 -6.020 4.038 0.136
C4 #5 O1 #2 2.810 1.783 2.890 -1.107 -2.260 3.936 0.063
C5 #6 CL1 #1 3.153 1.739 3.336 -1.597 1.633 4.142 0.136
C5 #6 O1 #2 3.701 -0.051 0.136 -0.187 2.315 3.936 0.063
C5 #6 C2 #3 4.254 -0.063 0.041 -0.104 -8.166 4.095 0.067
C5 #6 C3 #4 3.732 -0.001 0.288 -0.290 1.339 4.193 0.068
C6 #7 CL1 #1 4.553 -0.107 0.040 -0.147 1.515 4.142 0.136
C6 #7 O1 #2 4.172 -0.056 0.029 -0.086 2.743 3.936 0.063
C6 #7 C4 #5 3.807 -0.028 0.227 -0.255 -1.081 4.193 0.068
C7 #8 O1 #2 3.664 -0.046 0.154 -0.200 2.339 3.936 0.063
C7 #8 C4 #5 4.282 -0.066 0.052 -0.118 -1.283 4.193 0.068
C8 #9 C2 #3 3.671 -0.012 0.261 -0.273 -7.085 4.095 0.067
C8 #9 C3 #4 4.182 -0.068 0.070 -0.138 1.596 4.193 0.068
C8 #9 C4 #5 3.753 -0.010 0.269 -0.279 -1.096 4.193 0.068
C8 #9 C5 #6 2.793 3.985 5.845 -1.860 1.971 4.193 0.068
C9 #10 CL1 #1 4.043 -0.134 0.186 -0.319 -0.703 4.142 0.136
C9 #10 C3 #4 2.788 4.048 5.927 -1.879 -0.982 4.193 0.068
C9 #10 C6 #7 2.764 4.397 6.381 -1.984 -1.095 4.193 0.068
C10 #11 C2 #3 2.855 2.473 3.848 -1.375 1.718 4.095 0.067
C10 #11 C7 #8 2.821 3.617 5.363 -1.746 -0.370 4.193 0.068
O11 #12 C4 #5 3.552 -0.024 0.206 -0.230 -4.399 3.916 0.061
O11 #12 C9 #10 3.563 -0.027 0.198 -0.225 -3.241 3.916 0.061
O11 #12 C10 #11 4.080 -0.057 0.036 -0.093 -1.302 3.916 0.061
H3 #13 CL1 #1 2.821 0.689 1.313 -0.624 -1.822 3.713 0.053
H3 #13 O1 #2 3.384 -0.035 0.028 -0.063 -2.529 3.325 0.035
H3 #13 C9 #10 3.870 -0.024 0.019 -0.043 1.048 3.793 0.025
H3 #13 C10 #11 3.434 -0.009 0.085 -0.094 0.305 3.793 0.025
H3 #13 O11 #12 2.556 0.329 0.694 -0.365 -8.172 3.280 0.036
H5 #14 CL1 #1 2.771 0.874 1.574 -0.699 -2.472 3.713 0.053
H5 #14 C4 #5 2.811 0.446 0.788 -0.342 1.457 3.793 0.025
H5 #14 C7 #8 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H5 #14 C8 #9 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #14 C9 #10 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025
H6 #15 C8 #9 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H6 #15 C9 #10 3.852 -0.024 0.020 -0.044 1.053 3.793 0.025
H6 #15 C10 #11 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025
H6 #15 H5 #14 2.452 0.070 0.220 -0.150 2.239 2.970 0.022
H7 #16 C5 #6 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H7 #16 C9 #10 3.393 -0.003 0.098 -0.102 0.895 3.793 0.025
H7 #16 C10 #11 3.908 -0.024 0.017 -0.040 0.357 3.793 0.025
H7 #16 H6 #15 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
H8 #17 O1 #2 2.592 0.319 0.674 -0.355 -3.288 3.325 0.035
H8 #17 C5 #6 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025
H8 #17 C6 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H8 #17 C10 #11 3.424 -0.008 0.088 -0.096 0.305 3.793 0.025
H8 #17 H7 #16 2.487 0.051 0.188 -0.137 2.209 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAYWEF
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
PI PAIR ON O OR S 11
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 P2 #2 25 O2 #3 6 O11 #4 6
O13 #5 6 O14 #6 32 C14 #7 1 C15 #8 1
C16 #9 1 O21 #10 6 O23 #11 6 O24 #12 32
C24 #13 1 C25 #14 1 C26 #15 1 H141 #16 5
H142 #17 5 H151 #18 5 H152 #19 5 H161 #20 5
H162 #21 5 H241 #22 5 H242 #23 5 H251 #24 5
H252 #25 5 H261 #26 5 H262 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO4 P2 #2 PO4 O2 #3 OPO3 O11 #4 OPO3
O13 #5 OPO3 O14 #6 OP C14 #7 CR C15 #8 CR
C16 #9 CR O21 #10 OPO3 O23 #11 OPO3 O24 #12 OP
C24 #13 CR C25 #14 CR C26 #15 CR H141 #16 HC
H142 #17 HC H151 #18 HC H152 #19 HC H161 #20 HC
H162 #21 HC H241 #22 HC H242 #23 HC H251 #24 HC
H252 #25 HC H261 #26 HC H262 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.514 P2 #2 1.514 O2 #3 -0.542 O11 #4 -0.551
O13 #5 -0.551 O14 #6 -0.700 C14 #7 0.280 C15 #8 0.000
C16 #9 0.280 O21 #10 -0.551 O23 #11 -0.551 O24 #12 -0.700
C24 #13 0.280 C25 #14 0.000 C26 #15 0.280 H141 #16 0.000
H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000
H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000
H252 #25 0.000 H261 #26 0.000 H262 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 O2 #3 0.000 O11 #4 0.000
O13 #5 0.000 O14 #6 0.000 C14 #7 0.000 C15 #8 0.000
C16 #9 0.000 O21 #10 0.000 O23 #11 0.000 O24 #12 0.000
C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 H141 #16 0.000
H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000
H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000
H252 #25 0.000 H261 #26 0.000 H262 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -244.65194
Bond Stretching 2.36936
Angle Bending 12.07376
Out-of-Plane Bending 0.00000
Stretch-Bend -1.73936
Bond Torsion
Rotatable Bonds 0.10320
Ring Bonds -5.04597
Total Torsion -4.94277
Nonbonded
vdW Repulsion 31.34364
vdW Attraction -24.15036
Net vdW 7.19328
Electrostatic -259.60622
RMS gradient = 1.39E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243
P1 #1 O11 #4 25 6 0 1.606 1.630 -0.024 0.235 5.243
P1 #1 O13 #5 25 6 0 1.614 1.630 -0.016 0.096 5.243
P1 #1 O14 #6 25 32 0 1.494 1.510 -0.016 0.155 8.296
P2 #2 O2 #3 25 6 0 1.592 1.630 -0.038 0.597 5.243
P2 #2 O21 #10 25 6 0 1.614 1.630 -0.016 0.095 5.243
P2 #2 O23 #11 25 6 0 1.606 1.630 -0.024 0.234 5.243
P2 #2 O24 #12 25 32 0 1.494 1.510 -0.016 0.155 8.296
O11 #4 C16 #9 6 1 0 1.415 1.418 -0.003 0.003 5.047
O13 #5 C14 #7 6 1 0 1.416 1.418 -0.002 0.002 5.047
C14 #7 C15 #8 1 1 0 1.520 1.508 0.012 0.045 4.258
C14 #7 H141 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #7 H142 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C15 #8 C16 #9 1 1 0 1.520 1.508 0.012 0.043 4.258
C15 #8 H151 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C15 #8 H152 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C16 #9 H161 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C16 #9 H162 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O21 #10 C26 #15 6 1 0 1.416 1.418 -0.002 0.002 5.047
O23 #11 C24 #13 6 1 0 1.415 1.418 -0.003 0.003 5.047
C24 #13 C25 #14 1 1 0 1.520 1.508 0.012 0.043 4.258
C24 #13 H241 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C24 #13 H242 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C25 #14 C26 #15 1 1 0 1.520 1.508 0.012 0.045 4.258
C25 #14 H251 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C25 #14 H252 #25 1 5 0 1.097 1.093 0.004 0.005 4.766
C26 #15 H261 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C26 #15 H262 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3694
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 P1 #1 O11 6 25 6 0 106.072 99.311 6.761 1.689 1.769
O2 P1 #1 O13 6 25 6 0 102.865 99.311 3.554 0.478 1.769
O2 P1 #1 O14 6 25 32 0 114.706 109.688 5.018 0.799 1.501
O11 P1 #1 O13 6 25 6 0 102.578 99.311 3.267 0.404 1.769
O11 P1 #1 O14 6 25 32 0 115.739 109.688 6.051 1.154 1.501
O13 P1 #1 O14 6 25 32 0 113.390 109.688 3.702 0.439 1.501
O2 P2 #2 O21 6 25 6 0 102.863 99.311 3.552 0.477 1.769
O2 P2 #2 O23 6 25 6 0 106.073 99.311 6.762 1.689 1.769
O2 P2 #2 O24 6 25 32 0 114.706 109.688 5.018 0.800 1.501
O21 P2 #2 O23 6 25 6 0 102.579 99.311 3.268 0.405 1.769
O21 P2 #2 O24 6 25 32 0 113.391 109.688 3.703 0.440 1.501
O23 P2 #2 O24 6 25 32 0 115.738 109.688 6.050 1.153 1.501
P1 O2 #3 P2 25 6 25 0 122.906 129.375 -6.469 0.745 0.777
P1 O11 #4 C16 25 6 1 0 118.215 115.581 2.634 0.164 1.095
P1 O13 #5 C14 25 6 1 0 117.682 115.581 2.101 0.104 1.095
O13 C14 #7 C15 6 1 1 0 110.507 108.133 2.374 0.121 0.992
O13 C14 #7 H141 6 1 5 0 109.369 108.577 0.792 0.011 0.781
O13 C14 #7 H142 6 1 5 0 107.939 108.577 -0.638 0.007 0.781
C15 C14 #7 H141 1 1 5 0 111.346 110.549 0.797 0.009 0.636
C15 C14 #7 H142 1 1 5 0 109.949 110.549 -0.600 0.005 0.636
H141 C14 #7 H142 5 1 5 0 107.626 108.836 -1.210 0.017 0.516
C14 C15 #8 C16 1 1 1 0 110.390 109.608 0.782 0.011 0.851
C14 C15 #8 H151 1 1 5 0 110.414 110.549 -0.135 0.000 0.636
C14 C15 #8 H152 1 1 5 0 108.591 110.549 -1.958 0.054 0.636
C16 C15 #8 H151 1 1 5 0 110.408 110.549 -0.141 0.000 0.636
C16 C15 #8 H152 1 1 5 0 108.603 110.549 -1.946 0.054 0.636
H151 C15 #8 H152 5 1 5 0 108.371 108.836 -0.465 0.002 0.516
O11 C16 #9 C15 6 1 1 0 110.242 108.133 2.109 0.095 0.992
O11 C16 #9 H161 6 1 5 0 108.025 108.577 -0.552 0.005 0.781
O11 C16 #9 H162 6 1 5 0 109.616 108.577 1.039 0.018 0.781
C15 C16 #9 H161 1 1 5 0 110.050 110.549 -0.499 0.003 0.636
C15 C16 #9 H162 1 1 5 0 111.123 110.549 0.574 0.005 0.636
H161 C16 #9 H162 5 1 5 0 107.699 108.836 -1.137 0.015 0.516
P2 O21 #10 C26 25 6 1 0 117.681 115.581 2.100 0.104 1.095
P2 O23 #11 C24 25 6 1 0 118.215 115.581 2.634 0.163 1.095
O23 C24 #13 C25 6 1 1 0 110.244 108.133 2.111 0.095 0.992
O23 C24 #13 H241 6 1 5 0 108.027 108.577 -0.550 0.005 0.781
O23 C24 #13 H242 6 1 5 0 109.616 108.577 1.039 0.018 0.781
C25 C24 #13 H241 1 1 5 0 110.050 110.549 -0.499 0.003 0.636
C25 C24 #13 H242 1 1 5 0 111.117 110.549 0.568 0.004 0.636
H241 C24 #13 H242 5 1 5 0 107.702 108.836 -1.134 0.015 0.516
C24 C25 #14 C26 1 1 1 0 110.392 109.608 0.784 0.011 0.851
C24 C25 #14 H251 1 1 5 0 110.411 110.549 -0.138 0.000 0.636
C24 C25 #14 H252 1 1 5 0 108.601 110.549 -1.948 0.054 0.636
C26 C25 #14 H251 1 1 5 0 110.416 110.549 -0.133 0.000 0.636
C26 C25 #14 H252 1 1 5 0 108.589 110.549 -1.960 0.054 0.636
H251 C25 #14 H252 5 1 5 0 108.368 108.836 -0.468 0.002 0.516
O21 C26 #15 C25 6 1 1 0 110.507 108.133 2.374 0.120 0.992
O21 C26 #15 H261 6 1 5 0 109.368 108.577 0.791 0.011 0.781
O21 C26 #15 H262 6 1 5 0 107.938 108.577 -0.639 0.007 0.781
C25 C26 #15 H261 1 1 5 0 111.344 110.549 0.795 0.009 0.636
C25 C26 #15 H262 1 1 5 0 109.950 110.549 -0.599 0.005 0.636
H261 C26 #15 H262 5 1 5 0 107.630 108.836 -1.206 0.017 0.516
TOTAL ANGLE STRAIN ENERGY = 12.0738
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 P1 #1 O11 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300
O11 P1 #1 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300
O2 P1 #1 O13 6 25 6 0 102.865 3.554 -0.038 -0.103 0.300
O13 P1 #1 O2 6 25 6 0 102.865 3.554 -0.016 -0.042 0.300
O2 P1 #1 O14 6 25 32 0 114.706 5.018 -0.038 -0.145 0.300
O14 P1 #1 O2 32 25 6 0 114.706 5.018 -0.016 -0.060 0.300
O11 P1 #1 O13 6 25 6 0 102.578 3.267 -0.024 -0.060 0.300
O13 P1 #1 O11 6 25 6 0 102.578 3.267 -0.016 -0.039 0.300
O11 P1 #1 O14 6 25 32 0 115.739 6.051 -0.024 -0.111 0.300
O14 P1 #1 O11 32 25 6 0 115.739 6.051 -0.016 -0.072 0.300
O13 P1 #1 O14 6 25 32 0 113.390 3.702 -0.016 -0.044 0.300
O14 P1 #1 O13 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300
O2 P2 #2 O21 6 25 6 0 102.863 3.552 -0.038 -0.102 0.300
O21 P2 #2 O2 6 25 6 0 102.863 3.552 -0.016 -0.042 0.300
O2 P2 #2 O23 6 25 6 0 106.073 6.762 -0.038 -0.195 0.300
O23 P2 #2 O2 6 25 6 0 106.073 6.762 -0.024 -0.124 0.300
O2 P2 #2 O24 6 25 32 0 114.706 5.018 -0.038 -0.145 0.300
O24 P2 #2 O2 32 25 6 0 114.706 5.018 -0.016 -0.060 0.300
O21 P2 #2 O23 6 25 6 0 102.579 3.268 -0.016 -0.038 0.300
O23 P2 #2 O21 6 25 6 0 102.579 3.268 -0.024 -0.060 0.300
O21 P2 #2 O24 6 25 32 0 113.391 3.703 -0.016 -0.044 0.300
O24 P2 #2 O21 32 25 6 0 113.391 3.703 -0.016 -0.044 0.300
O23 P2 #2 O24 6 25 32 0 115.738 6.050 -0.024 -0.111 0.300
O24 P2 #2 O23 32 25 6 0 115.738 6.050 -0.016 -0.072 0.300
P1 O2 #3 P2 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500
P2 O2 #3 P1 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500
P1 O11 #4 C16 25 6 1 0 118.215 2.634 -0.024 -0.081 0.500
C16 O11 #4 P1 1 6 25 0 118.215 2.634 -0.003 -0.006 0.300
P1 O13 #5 C14 25 6 1 0 117.682 2.101 -0.016 -0.041 0.500
C14 O13 #5 P1 1 6 25 0 117.682 2.101 -0.002 -0.003 0.300
O13 C14 #7 C15 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417
C15 C14 #7 O13 1 1 6 0 110.507 2.374 0.012 0.013 0.173
O13 C14 #7 H141 6 1 5 0 109.369 0.792 -0.002 -0.002 0.436
H141 C14 #7 O13 5 1 6 0 109.369 0.792 0.002 0.000 0.013
O13 C14 #7 H142 6 1 5 0 107.939 -0.638 -0.002 0.001 0.436
H142 C14 #7 O13 5 1 6 0 107.939 -0.638 0.001 0.000 0.013
C15 C14 #7 H141 1 1 5 0 111.346 0.797 0.012 0.006 0.227
H141 C14 #7 C15 5 1 1 0 111.346 0.797 0.002 0.000 0.070
C15 C14 #7 H142 1 1 5 0 109.949 -0.600 0.012 -0.004 0.227
H142 C14 #7 C15 5 1 1 0 109.949 -0.600 0.001 0.000 0.070
H141 C14 #7 H142 5 1 5 0 107.626 -1.210 0.002 -0.001 0.115
H142 C14 #7 H141 5 1 5 0 107.626 -1.210 0.001 0.000 0.115
C14 C15 #8 C16 1 1 1 0 110.390 0.782 0.012 0.005 0.206
C16 C15 #8 C14 1 1 1 0 110.390 0.782 0.012 0.005 0.206
C14 C15 #8 H151 1 1 5 0 110.414 -0.135 0.012 -0.001 0.227
H151 C15 #8 C14 5 1 1 0 110.414 -0.135 0.002 0.000 0.070
C14 C15 #8 H152 1 1 5 0 108.591 -1.958 0.012 -0.014 0.227
H152 C15 #8 C14 5 1 1 0 108.591 -1.958 0.004 -0.001 0.070
C16 C15 #8 H151 1 1 5 0 110.408 -0.141 0.012 -0.001 0.227
H151 C15 #8 C16 5 1 1 0 110.408 -0.141 0.002 0.000 0.070
C16 C15 #8 H152 1 1 5 0 108.603 -1.946 0.012 -0.013 0.227
H152 C15 #8 C16 5 1 1 0 108.603 -1.946 0.004 -0.001 0.070
H151 C15 #8 H152 5 1 5 0 108.371 -0.465 0.002 0.000 0.115
H152 C15 #8 H151 5 1 5 0 108.371 -0.465 0.004 0.000 0.115
O11 C16 #9 C15 6 1 1 0 110.242 2.109 -0.003 -0.006 0.417
C15 C16 #9 O11 1 1 6 0 110.242 2.109 0.012 0.011 0.173
O11 C16 #9 H161 6 1 5 0 108.025 -0.552 -0.003 0.002 0.436
H161 C16 #9 O11 5 1 6 0 108.025 -0.552 0.001 0.000 0.013
O11 C16 #9 H162 6 1 5 0 109.616 1.039 -0.003 -0.003 0.436
H162 C16 #9 O11 5 1 6 0 109.616 1.039 0.002 0.000 0.013
C15 C16 #9 H161 1 1 5 0 110.050 -0.499 0.012 -0.003 0.227
H161 C16 #9 C15 5 1 1 0 110.050 -0.499 0.001 0.000 0.070
C15 C16 #9 H162 1 1 5 0 111.123 0.574 0.012 0.004 0.227
H162 C16 #9 C15 5 1 1 0 111.123 0.574 0.002 0.000 0.070
H161 C16 #9 H162 5 1 5 0 107.699 -1.137 0.001 0.000 0.115
H162 C16 #9 H161 5 1 5 0 107.699 -1.137 0.002 -0.001 0.115
P2 O21 #10 C26 25 6 1 0 117.681 2.100 -0.016 -0.041 0.500
C26 O21 #10 P2 1 6 25 0 117.681 2.100 -0.002 -0.003 0.300
P2 O23 #11 C24 25 6 1 0 118.215 2.634 -0.024 -0.080 0.500
C24 O23 #11 P2 1 6 25 0 118.215 2.634 -0.003 -0.006 0.300
O23 C24 #13 C25 6 1 1 0 110.244 2.111 -0.003 -0.006 0.417
C25 C24 #13 O23 1 1 6 0 110.244 2.111 0.012 0.011 0.173
O23 C24 #13 H241 6 1 5 0 108.027 -0.550 -0.003 0.002 0.436
H241 C24 #13 O23 5 1 6 0 108.027 -0.550 0.001 0.000 0.013
O23 C24 #13 H242 6 1 5 0 109.616 1.039 -0.003 -0.003 0.436
H242 C24 #13 O23 5 1 6 0 109.616 1.039 0.002 0.000 0.013
C25 C24 #13 H241 1 1 5 0 110.050 -0.499 0.012 -0.003 0.227
H241 C24 #13 C25 5 1 1 0 110.050 -0.499 0.001 0.000 0.070
C25 C24 #13 H242 1 1 5 0 111.117 0.568 0.012 0.004 0.227
H242 C24 #13 C25 5 1 1 0 111.117 0.568 0.002 0.000 0.070
H241 C24 #13 H242 5 1 5 0 107.702 -1.134 0.001 0.000 0.115
H242 C24 #13 H241 5 1 5 0 107.702 -1.134 0.002 -0.001 0.115
C24 C25 #14 C26 1 1 1 0 110.392 0.784 0.012 0.005 0.206
C26 C25 #14 C24 1 1 1 0 110.392 0.784 0.012 0.005 0.206
C24 C25 #14 H251 1 1 5 0 110.411 -0.138 0.012 -0.001 0.227
H251 C25 #14 C24 5 1 1 0 110.411 -0.138 0.001 0.000 0.070
C24 C25 #14 H252 1 1 5 0 108.601 -1.948 0.012 -0.013 0.227
H252 C25 #14 C24 5 1 1 0 108.601 -1.948 0.004 -0.001 0.070
C26 C25 #14 H251 1 1 5 0 110.416 -0.133 0.012 -0.001 0.227
H251 C25 #14 C26 5 1 1 0 110.416 -0.133 0.001 0.000 0.070
C26 C25 #14 H252 1 1 5 0 108.589 -1.960 0.012 -0.014 0.227
H252 C25 #14 C26 5 1 1 0 108.589 -1.960 0.004 -0.001 0.070
H251 C25 #14 H252 5 1 5 0 108.368 -0.468 0.001 0.000 0.115
H252 C25 #14 H251 5 1 5 0 108.368 -0.468 0.004 -0.001 0.115
O21 C26 #15 C25 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417
C25 C26 #15 O21 1 1 6 0 110.507 2.374 0.012 0.013 0.173
O21 C26 #15 H261 6 1 5 0 109.368 0.791 -0.002 -0.002 0.436
H261 C26 #15 O21 5 1 6 0 109.368 0.791 0.002 0.000 0.013
O21 C26 #15 H262 6 1 5 0 107.938 -0.639 -0.002 0.001 0.436
H262 C26 #15 O21 5 1 6 0 107.938 -0.639 0.001 0.000 0.013
C25 C26 #15 H261 1 1 5 0 111.344 0.795 0.012 0.006 0.227
H261 C26 #15 C25 5 1 1 0 111.344 0.795 0.002 0.000 0.070
C25 C26 #15 H262 1 1 5 0 109.950 -0.599 0.012 -0.004 0.227
H262 C26 #15 C25 5 1 1 0 109.950 -0.599 0.001 0.000 0.070
H261 C26 #15 H262 5 1 5 0 107.630 -1.206 0.002 -0.001 0.115
H262 C26 #15 H261 5 1 5 0 107.630 -1.206 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7394
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O2 #3 P2 #2 O21 25 6 25 6 0 171.300 0.033 0.000 0.000 0.650
P1 O2 #3 P2 #2 O23 25 6 25 6 0 63.946 0.007 0.000 0.000 0.650
P1 O2 #3 P2 #2 O24 25 6 25 32 0 -65.105 0.012 0.000 0.000 0.650
P1 O11 #4 C16 #9 C15 25 6 1 1 0 56.737 0.001 0.000 0.000 0.200
P1 O11 #4 C16 #9 H161 25 6 1 5 0 177.019 0.000 0.000 0.000 0.061
P1 O11 #4 C16 #9 H162 25 6 1 5 0 -65.891 0.001 0.000 0.000 0.061
P1 O13 #5 C14 #7 C15 25 6 1 1 0 -56.616 0.002 0.000 0.000 0.200
P1 O13 #5 C14 #7 H141 25 6 1 5 0 66.302 0.002 0.000 0.000 0.061
P1 O13 #5 C14 #7 H142 25 6 1 5 0 -176.879 0.000 0.000 0.000 0.061
P2 O2 #3 P1 #1 O11 25 6 25 6 0 63.946 0.007 0.000 0.000 0.650
P2 O2 #3 P1 #1 O13 25 6 25 6 0 171.299 0.033 0.000 0.000 0.650
P2 O2 #3 P1 #1 O14 25 6 25 32 0 -65.105 0.012 0.000 0.000 0.650
P2 O21 #10 C26 #15 C25 25 6 1 1 0 -56.615 0.002 0.000 0.000 0.200
P2 O21 #10 C26 #15 H261 25 6 1 5 0 66.300 0.002 0.000 0.000 0.061
P2 O21 #10 C26 #15 H262 25 6 1 5 0 -176.878 0.000 0.000 0.000 0.061
P2 O23 #11 C24 #13 C25 25 6 1 1 0 56.733 0.001 0.000 0.000 0.200
P2 O23 #11 C24 #13 H241 25 6 1 5 0 177.018 0.000 0.000 0.000 0.061
P2 O23 #11 C24 #13 H242 25 6 1 5 0 -65.888 0.001 0.000 0.000 0.061
O2 P1 #1 O11 #4 C16 6 25 6 1 0 59.691 0.000 0.000 0.000 0.777
O2 P1 #1 O13 #5 C14 6 25 6 1 0 -62.357 0.003 0.000 0.000 0.777
O2 P2 #2 O21 #10 C26 6 25 6 1 0 -62.357 0.003 0.000 0.000 0.777
O2 P2 #2 O23 #11 C24 6 25 6 1 0 59.691 0.000 0.000 0.000 0.777
O11 P1 #1 O13 #5 C14 6 25 6 1 0 47.637 0.079 0.000 0.000 0.777
O11 C16 #9 C15 #8 C14 6 1 1 1 0 -58.310 0.748 -0.688 1.757 0.477
O11 C16 #9 C15 #8 H151 6 1 1 5 0 179.324 0.000 -0.654 1.072 0.279
O11 C16 #9 C15 #8 H152 6 1 1 5 0 60.636 0.327 -0.654 1.072 0.279
O13 P1 #1 O11 #4 C16 6 25 6 1 0 -47.868 0.076 0.000 0.000 0.777
O13 C14 #7 C15 #8 C16 6 1 1 1 0 58.546 0.756 -0.688 1.757 0.477
O13 C14 #7 C15 #8 H151 6 1 1 5 0 -179.092 0.000 -0.654 1.072 0.279
O13 C14 #7 C15 #8 H152 6 1 1 5 0 -60.407 0.322 -0.654 1.072 0.279
O14 P1 #1 O11 #4 C16 32 25 6 1 0 -171.863 0.052 1.205 0.914 0.612
O14 P1 #1 O13 #5 C14 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612
C14 C15 #8 C16 #9 H161 1 1 1 5 0 -177.365 0.000 0.639 -0.630 0.264
C14 C15 #8 C16 #9 H162 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264
C16 C15 #8 C14 #7 H141 1 1 1 5 0 -63.212 -0.037 0.639 -0.630 0.264
C16 C15 #8 C14 #7 H142 1 1 1 5 0 177.597 0.000 0.639 -0.630 0.264
O21 P2 #2 O23 #11 C24 6 25 6 1 0 -47.867 0.076 0.000 0.000 0.777
O21 C26 #15 C25 #14 C24 6 1 1 1 0 58.544 0.756 -0.688 1.757 0.477
O21 C26 #15 C25 #14 H251 6 1 1 5 0 -179.088 0.000 -0.654 1.072 0.279
O21 C26 #15 C25 #14 H252 6 1 1 5 0 -60.407 0.322 -0.654 1.072 0.279
O23 P2 #2 O21 #10 C26 6 25 6 1 0 47.637 0.079 0.000 0.000 0.777
O23 C24 #13 C25 #14 C26 6 1 1 1 0 -58.307 0.748 -0.688 1.757 0.477
O23 C24 #13 C25 #14 H251 6 1 1 5 0 179.322 0.000 -0.654 1.072 0.279
O23 C24 #13 C25 #14 H252 6 1 1 5 0 60.637 0.327 -0.654 1.072 0.279
O24 P2 #2 O21 #10 C26 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612
O24 P2 #2 O23 #11 C24 32 25 6 1 0 -171.864 0.052 1.205 0.914 0.612
C24 C25 #14 C26 #15 H261 1 1 1 5 0 -63.212 -0.037 0.639 -0.630 0.264
C24 C25 #14 C26 #15 H262 1 1 1 5 0 177.594 0.000 0.639 -0.630 0.264
C26 C25 #14 C24 #13 H241 1 1 1 5 0 -177.367 0.000 0.639 -0.630 0.264
C26 C25 #14 C24 #13 H242 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264
H141 C14 #7 C15 #8 H151 5 1 1 5 0 59.150 -0.807 0.284 -1.386 0.314
H141 C14 #7 C15 #8 H152 5 1 1 5 0 177.835 -0.001 0.284 -1.386 0.314
H142 C14 #7 C15 #8 H151 5 1 1 5 0 -60.041 -0.827 0.284 -1.386 0.314
H142 C14 #7 C15 #8 H152 5 1 1 5 0 58.644 -0.794 0.284 -1.386 0.314
H151 C15 #8 C16 #9 H161 5 1 1 5 0 60.269 -0.833 0.284 -1.386 0.314
H151 C15 #8 C16 #9 H162 5 1 1 5 0 -58.937 -0.801 0.284 -1.386 0.314
H152 C15 #8 C16 #9 H161 5 1 1 5 0 -58.420 -0.789 0.284 -1.386 0.314
H152 C15 #8 C16 #9 H162 5 1 1 5 0 -177.625 -0.001 0.284 -1.386 0.314
H241 C24 #13 C25 #14 H251 5 1 1 5 0 60.262 -0.833 0.284 -1.386 0.314
H241 C24 #13 C25 #14 H252 5 1 1 5 0 -58.423 -0.789 0.284 -1.386 0.314
H242 C24 #13 C25 #14 H251 5 1 1 5 0 -58.942 -0.802 0.284 -1.386 0.314
H242 C24 #13 C25 #14 H252 5 1 1 5 0 -177.627 -0.001 0.284 -1.386 0.314
H251 C25 #14 C26 #15 H261 5 1 1 5 0 59.157 -0.807 0.284 -1.386 0.314
H251 C25 #14 C26 #15 H262 5 1 1 5 0 -60.037 -0.827 0.284 -1.386 0.314
H252 C25 #14 C26 #15 H261 5 1 1 5 0 177.838 -0.001 0.284 -1.386 0.314
H252 C25 #14 C26 #15 H262 5 1 1 5 0 58.644 -0.794 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -4.9428
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-252.310 7.193 31.344 -24.150 -259.606 0.103
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O11 #4 P2 #2 3.282 -0.032 0.523 -0.554 -62.363 3.651 0.138
O13 #5 P2 #2 4.043 -0.105 0.037 -0.142 -50.760 3.651 0.138
O14 #6 P2 #2 3.405 -0.093 0.369 -0.462 -76.379 3.679 0.139
C14 #7 P2 #2 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131
C14 #7 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068
C14 #7 O11 #4 2.873 0.855 1.647 -0.791 -13.150 3.771 0.068
C14 #7 O14 #6 3.883 -0.067 0.051 -0.119 -12.412 3.795 0.069
C15 #8 P1 #1 3.019 1.048 2.300 -1.252 0.000 3.842 0.131
C15 #8 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068
C15 #8 O14 #6 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069
C16 #9 P2 #2 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131
C16 #9 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068
C16 #9 O13 #5 2.881 0.824 1.601 -0.778 -13.116 3.771 0.068
C16 #9 O14 #6 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069
O21 #10 P1 #1 4.043 -0.105 0.037 -0.142 -50.760 3.651 0.138
O23 #11 P1 #1 3.282 -0.032 0.522 -0.554 -62.363 3.651 0.138
O23 #11 O11 #4 4.033 -0.052 0.015 -0.067 24.708 3.558 0.076
O23 #11 O14 #6 3.142 0.033 0.395 -0.362 40.135 3.590 0.076
O24 #12 P1 #1 3.405 -0.093 0.369 -0.462 -76.378 3.679 0.139
O24 #12 O11 #4 3.142 0.033 0.395 -0.362 40.135 3.590 0.076
O24 #12 O14 #6 4.156 -0.049 0.013 -0.062 38.690 3.620 0.076
O24 #12 C16 #9 3.428 -0.022 0.245 -0.268 -18.713 3.795 0.069
C24 #13 P1 #1 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131
C24 #13 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068
C24 #13 O14 #6 3.428 -0.022 0.246 -0.268 -18.713 3.795 0.069
C24 #13 O21 #10 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068
C24 #13 O24 #12 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069
C25 #14 P2 #2 3.019 1.048 2.300 -1.252 0.000 3.842 0.131
C25 #14 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068
C25 #14 O24 #12 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069
C26 #15 P1 #1 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131
C26 #15 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068
C26 #15 O23 #11 2.873 0.855 1.646 -0.791 -13.150 3.771 0.068
C26 #15 O24 #12 3.883 -0.067 0.051 -0.119 -12.411 3.795 0.069
H141 #16 P1 #1 2.884 0.146 0.534 -0.387 0.000 3.449 0.061
H141 #16 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H141 #16 O11 #4 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035
H141 #16 C16 #9 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H142 #17 P1 #1 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061
H142 #17 C16 #9 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H151 #18 O11 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H151 #18 O13 #5 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035
H151 #18 H141 #16 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H151 #18 H142 #17 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H152 #19 P1 #1 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061
H152 #19 O11 #4 2.656 0.214 0.517 -0.303 0.000 3.325 0.035
H152 #19 O13 #5 2.660 0.210 0.510 -0.300 0.000 3.325 0.035
H152 #19 H141 #16 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H152 #19 H142 #17 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
H161 #20 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H161 #20 C14 #7 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H161 #20 H151 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H161 #20 H152 #19 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H162 #21 P1 #1 2.887 0.144 0.529 -0.385 0.000 3.449 0.061
H162 #21 P2 #2 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061
H162 #21 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035
H162 #21 O13 #5 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035
H162 #21 C14 #7 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H162 #21 O24 #12 2.793 0.102 0.334 -0.233 0.000 3.368 0.034
H162 #21 H141 #16 2.625 0.003 0.100 -0.097 0.000 2.970 0.022
H162 #21 H151 #18 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H162 #21 H152 #19 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H241 #22 P2 #2 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H241 #22 C26 #15 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H242 #23 P1 #1 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061
H242 #23 P2 #2 2.887 0.144 0.529 -0.385 0.000 3.449 0.061
H242 #23 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035
H242 #23 O14 #6 2.793 0.102 0.334 -0.233 0.000 3.368 0.034
H242 #23 O21 #10 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035
H242 #23 C26 #15 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H251 #24 O21 #10 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035
H251 #24 O23 #11 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H251 #24 H241 #22 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H251 #24 H242 #23 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H252 #25 P2 #2 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061
H252 #25 O21 #10 2.660 0.210 0.510 -0.300 0.000 3.325 0.035
H252 #25 O23 #11 2.657 0.214 0.517 -0.303 0.000 3.325 0.035
H252 #25 H241 #22 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H252 #25 H242 #23 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H261 #26 P2 #2 2.884 0.146 0.534 -0.387 0.000 3.449 0.061
H261 #26 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H261 #26 O23 #11 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035
H261 #26 C24 #13 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H261 #26 H242 #23 2.624 0.003 0.100 -0.097 0.000 2.970 0.022
H261 #26 H251 #24 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H261 #26 H252 #25 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H262 #27 P2 #2 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061
H262 #27 C24 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H262 #27 H251 #24 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H262 #27 H252 #25 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DAZVEF
RING 1 HAS 4 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 O1 #2 7 C2 #3 22 C3 #4 22
C4 #5 22 C5 #6 3 O2 #7 7 C6 #8 22
C7 #9 22 C8 #10 22 C9 #11 3 O3 #12 7
C10 #13 22 C11 #14 22 C12 #15 22 H1 #16 5
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=OR O1 #2 O=CR C2 #3 CR3R C3 #4 CR3R
C4 #5 CR3R C5 #6 C=OR O2 #7 O=CR C6 #8 CR3R
C7 #9 CR3R C8 #10 CR3R C9 #11 C=OR O3 #12 O=CR
C10 #13 CR3R C11 #14 CR3R C12 #15 CR3R H1 #16 HC
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.570 O1 #2 -0.570 C2 #3 0.000 C3 #4 -0.200
C4 #5 -0.200 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.000
C7 #9 -0.200 C8 #10 -0.200 C9 #11 0.570 O3 #12 -0.570
C10 #13 0.000 C11 #14 -0.200 C12 #15 -0.200 H1 #16 0.100
H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100
H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H9 #24 0.100
H10 #25 0.100 H11 #26 0.100 H12 #27 0.100
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O3 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.37451
Bond Stretching 3.49487
Angle Bending 3.79223
Out-of-Plane Bending 0.03067
Stretch-Bend -1.88073
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 20.73450
Total Torsion 20.73450
Nonbonded
vdW Repulsion 37.86937
vdW Attraction -24.97957
Net vdW 12.88981
Electrostatic 30.31317
RMS gradient = 2.65E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 3 7 0 1.225 1.222 0.003 0.007 12.950
C1 #1 C2 #3 3 22 0 1.500 1.465 0.035 0.381 4.593
C1 #1 C10 #13 3 22 0 1.497 1.465 0.032 0.316 4.593
C2 #3 C3 #4 22 22 0 1.528 1.499 0.029 0.229 3.969
C2 #3 C4 #5 22 22 0 1.528 1.499 0.029 0.224 3.969
C2 #3 C5 #6 22 3 0 1.498 1.465 0.033 0.336 4.593
C3 #4 C4 #5 22 22 0 1.499 1.499 0.000 0.000 3.969
C3 #4 H1 #16 22 5 0 1.085 1.082 0.003 0.004 5.191
C3 #4 H2 #17 22 5 0 1.085 1.082 0.003 0.004 5.191
C4 #5 H3 #18 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #5 H4 #19 22 5 0 1.085 1.082 0.003 0.004 5.191
C5 #6 O2 #7 3 7 0 1.224 1.222 0.002 0.004 12.950
C5 #6 C6 #8 3 22 0 1.498 1.465 0.033 0.337 4.593
C6 #8 C7 #9 22 22 0 1.528 1.499 0.029 0.229 3.969
C6 #8 C8 #10 22 22 0 1.528 1.499 0.029 0.225 3.969
C6 #8 C9 #11 22 3 0 1.500 1.465 0.035 0.382 4.593
C7 #9 C8 #10 22 22 0 1.499 1.499 0.000 0.000 3.969
C7 #9 H5 #20 22 5 0 1.085 1.082 0.003 0.004 5.191
C7 #9 H6 #21 22 5 0 1.085 1.082 0.003 0.004 5.191
C8 #10 H7 #22 22 5 0 1.085 1.082 0.003 0.003 5.191
C8 #10 H8 #23 22 5 0 1.085 1.082 0.003 0.004 5.191
C9 #11 O3 #12 3 7 0 1.225 1.222 0.003 0.007 12.950
C9 #11 C10 #13 3 22 0 1.497 1.465 0.032 0.316 4.593
C10 #13 C11 #14 22 22 0 1.528 1.499 0.029 0.225 3.969
C10 #13 C12 #15 22 22 0 1.528 1.499 0.029 0.230 3.969
C11 #14 C12 #15 22 22 0 1.497 1.499 -0.002 0.002 3.969
C11 #14 H9 #24 22 5 0 1.085 1.082 0.003 0.004 5.191
C11 #14 H10 #25 22 5 0 1.085 1.082 0.003 0.004 5.191
C12 #15 H11 #26 22 5 0 1.085 1.082 0.003 0.004 5.191
C12 #15 H12 #27 22 5 0 1.085 1.082 0.003 0.004 5.191
TOTAL BOND STRAIN ENERGY = 3.4949
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 C2 7 3 22 0 122.097 121.851 0.246 0.001 1.093
O1 C1 #1 C10 7 3 22 0 121.982 121.851 0.131 0.000 1.093
C2 C1 #1 C10 22 3 22 0 115.916 115.334 0.582 0.007 0.932
C1 C2 #3 C3 3 22 22 0 117.407 119.252 -1.845 0.065 0.861
C1 C2 #3 C4 3 22 22 0 117.677 119.252 -1.575 0.047 0.861
C1 C2 #3 C5 3 22 3 0 116.206 122.977 -6.771 0.862 0.819
C3 C2 #3 C4 22 22 22 3 58.728 60.000 -1.272 0.006 0.171
C3 C2 #3 C5 22 22 3 0 118.196 119.252 -1.056 0.021 0.861
C4 C2 #3 C5 22 22 3 0 116.375 119.252 -2.877 0.159 0.861
C2 C3 #4 C4 22 22 22 3 60.627 60.000 0.627 0.001 0.171
C2 C3 #4 H1 22 22 5 0 118.580 117.875 0.705 0.006 0.583
C2 C3 #4 H2 22 22 5 0 118.754 117.875 0.879 0.010 0.583
C4 C3 #4 H1 22 22 5 0 117.780 117.875 -0.095 0.000 0.583
C4 C3 #4 H2 22 22 5 0 117.950 117.875 0.075 0.000 0.583
H1 C3 #4 H2 5 22 5 0 113.446 114.938 -1.492 0.012 0.242
C2 C4 #5 C3 22 22 22 3 60.645 60.000 0.645 0.002 0.171
C2 C4 #5 H3 22 22 5 0 118.777 117.875 0.902 0.010 0.583
C2 C4 #5 H4 22 22 5 0 118.631 117.875 0.756 0.007 0.583
C3 C4 #5 H3 22 22 5 0 117.460 117.875 -0.415 0.002 0.583
C3 C4 #5 H4 22 22 5 0 117.561 117.875 -0.314 0.001 0.583
H3 C4 #5 H4 5 22 5 0 113.805 114.938 -1.133 0.007 0.242
C2 C5 #6 O2 22 3 7 0 122.223 121.851 0.372 0.003 1.093
C2 C5 #6 C6 22 3 22 0 115.538 115.334 0.204 0.001 0.932
O2 C5 #6 C6 7 3 22 0 122.212 121.851 0.361 0.003 1.093
C5 C6 #8 C7 3 22 22 0 118.199 119.252 -1.053 0.021 0.861
C5 C6 #8 C8 3 22 22 0 116.379 119.252 -2.873 0.159 0.861
C5 C6 #8 C9 3 22 3 0 116.203 122.977 -6.774 0.863 0.819
C7 C6 #8 C8 22 22 22 3 58.728 60.000 -1.272 0.006 0.171
C7 C6 #8 C9 22 22 3 0 117.408 119.252 -1.844 0.065 0.861
C8 C6 #8 C9 22 22 3 0 117.675 119.252 -1.577 0.047 0.861
C6 C7 #9 C8 22 22 22 3 60.627 60.000 0.627 0.001 0.171
C6 C7 #9 H5 22 22 5 0 118.751 117.875 0.876 0.010 0.583
C6 C7 #9 H6 22 22 5 0 118.573 117.875 0.698 0.006 0.583
C8 C7 #9 H5 22 22 5 0 117.952 117.875 0.077 0.000 0.583
C8 C7 #9 H6 22 22 5 0 117.775 117.875 -0.100 0.000 0.583
H5 C7 #9 H6 5 22 5 0 113.453 114.938 -1.485 0.012 0.242
C6 C8 #10 C7 22 22 22 3 60.645 60.000 0.645 0.002 0.171
C6 C8 #10 H7 22 22 5 0 118.770 117.875 0.895 0.010 0.583
C6 C8 #10 H8 22 22 5 0 118.632 117.875 0.757 0.007 0.583
C7 C8 #10 H7 22 22 5 0 117.458 117.875 -0.417 0.002 0.583
C7 C8 #10 H8 22 22 5 0 117.569 117.875 -0.306 0.001 0.583
H7 C8 #10 H8 5 22 5 0 113.806 114.938 -1.132 0.007 0.242
C6 C9 #11 O3 22 3 7 0 122.100 121.851 0.249 0.001 1.093
C6 C9 #11 C10 22 3 22 0 115.916 115.334 0.582 0.007 0.932
O3 C9 #11 C10 7 3 22 0 121.980 121.851 0.129 0.000 1.093
C1 C10 #13 C9 3 22 3 0 115.685 122.977 -7.292 1.003 0.819
C1 C10 #13 C11 3 22 22 0 118.413 119.252 -0.839 0.013 0.861
C1 C10 #13 C12 3 22 22 0 116.823 119.252 -2.429 0.113 0.861
C9 C10 #13 C11 3 22 22 0 118.413 119.252 -0.839 0.013 0.861
C9 C10 #13 C12 3 22 22 0 116.825 119.252 -2.427 0.113 0.861
C11 C10 #13 C12 22 22 22 3 58.645 60.000 -1.355 0.007 0.171
C10 C11 #14 C12 22 22 22 3 60.687 60.000 0.687 0.002 0.171
C10 C11 #14 H9 22 22 5 0 118.589 117.875 0.714 0.006 0.583
C10 C11 #14 H10 22 22 5 0 118.588 117.875 0.713 0.006 0.583
C12 C11 #14 H9 22 22 5 0 118.091 117.875 0.216 0.001 0.583
C12 C11 #14 H10 22 22 5 0 118.087 117.875 0.212 0.001 0.583
H9 C11 #14 H10 5 22 5 0 113.255 114.938 -1.683 0.015 0.242
C10 C12 #15 C11 22 22 22 3 60.668 60.000 0.668 0.002 0.171
C10 C12 #15 H11 22 22 5 0 118.746 117.875 0.871 0.010 0.583
C10 C12 #15 H12 22 22 5 0 118.743 117.875 0.868 0.010 0.583
C11 C12 #15 H11 22 22 5 0 117.425 117.875 -0.450 0.003 0.583
C11 C12 #15 H12 22 22 5 0 117.422 117.875 -0.453 0.003 0.583
H11 C12 #15 H12 5 22 5 0 113.845 114.938 -1.093 0.006 0.242
TOTAL ANGLE STRAIN ENERGY = 3.7922
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 C2 7 3 22 0 122.097 0.246 0.003 0.001 0.300
C2 C1 #1 O1 22 3 7 0 122.097 0.246 0.035 0.007 0.300
O1 C1 #1 C10 7 3 22 0 121.982 0.131 0.003 0.000 0.300
C10 C1 #1 O1 22 3 7 0 121.982 0.131 0.032 0.003 0.300
C2 C1 #1 C10 22 3 22 0 115.916 0.582 0.035 0.015 0.300
C10 C1 #1 C2 22 3 22 0 115.916 0.582 0.032 0.014 0.300
C1 C2 #3 C3 3 22 22 0 117.407 -1.845 0.035 -0.049 0.300
C3 C2 #3 C1 22 22 3 0 117.407 -1.845 0.029 -0.041 0.300
C1 C2 #3 C4 3 22 22 0 117.677 -1.575 0.035 -0.042 0.300
C4 C2 #3 C1 22 22 3 0 117.677 -1.575 0.029 -0.034 0.300
C1 C2 #3 C5 3 22 3 0 116.206 -6.771 0.035 -0.179 0.300
C5 C2 #3 C1 3 22 3 0 116.206 -6.771 0.033 -0.168 0.300
C3 C2 #3 C5 22 22 3 0 118.196 -1.056 0.029 -0.023 0.300
C5 C2 #3 C3 3 22 22 0 118.196 -1.056 0.033 -0.026 0.300
C4 C2 #3 C5 22 22 3 0 116.375 -2.877 0.029 -0.063 0.300
C5 C2 #3 C4 3 22 22 0 116.375 -2.877 0.033 -0.071 0.300
C2 C3 #4 H1 22 22 5 0 118.580 0.705 0.029 0.006 0.108
H1 C3 #4 C2 5 22 22 0 118.580 0.705 0.003 0.001 0.181
C2 C3 #4 H2 22 22 5 0 118.754 0.879 0.029 0.007 0.108
H2 C3 #4 C2 5 22 22 0 118.754 0.879 0.003 0.001 0.181
C4 C3 #4 H1 22 22 5 0 117.780 -0.095 0.000 0.000 0.108
H1 C3 #4 C4 5 22 22 0 117.780 -0.095 0.003 0.000 0.181
C4 C3 #4 H2 22 22 5 0 117.950 0.075 0.000 0.000 0.108
H2 C3 #4 C4 5 22 22 0 117.950 0.075 0.003 0.000 0.181
H1 C3 #4 H2 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254
H2 C3 #4 H1 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254
C2 C4 #5 H3 22 22 5 0 118.777 0.902 0.029 0.007 0.108
H3 C4 #5 C2 5 22 22 0 118.777 0.902 0.003 0.001 0.181
C2 C4 #5 H4 22 22 5 0 118.631 0.756 0.029 0.006 0.108
H4 C4 #5 C2 5 22 22 0 118.631 0.756 0.003 0.001 0.181
C3 C4 #5 H3 22 22 5 0 117.460 -0.415 0.000 0.000 0.108
H3 C4 #5 C3 5 22 22 0 117.460 -0.415 0.003 -0.001 0.181
C3 C4 #5 H4 22 22 5 0 117.561 -0.314 0.000 0.000 0.108
H4 C4 #5 C3 5 22 22 0 117.561 -0.314 0.003 0.000 0.181
H3 C4 #5 H4 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254
H4 C4 #5 H3 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254
C2 C5 #6 O2 22 3 7 0 122.223 0.372 0.033 0.009 0.300
O2 C5 #6 C2 7 3 22 0 122.223 0.372 0.002 0.001 0.300
C2 C5 #6 C6 22 3 22 0 115.538 0.204 0.033 0.005 0.300
C6 C5 #6 C2 22 3 22 0 115.538 0.204 0.033 0.005 0.300
O2 C5 #6 C6 7 3 22 0 122.212 0.361 0.002 0.001 0.300
C6 C5 #6 O2 22 3 7 0 122.212 0.361 0.033 0.009 0.300
C5 C6 #8 C7 3 22 22 0 118.199 -1.053 0.033 -0.026 0.300
C7 C6 #8 C5 22 22 3 0 118.199 -1.053 0.029 -0.023 0.300
C5 C6 #8 C8 3 22 22 0 116.379 -2.873 0.033 -0.071 0.300
C8 C6 #8 C5 22 22 3 0 116.379 -2.873 0.029 -0.063 0.300
C5 C6 #8 C9 3 22 3 0 116.203 -6.774 0.033 -0.169 0.300
C9 C6 #8 C5 3 22 3 0 116.203 -6.774 0.035 -0.180 0.300
C7 C6 #8 C9 22 22 3 0 117.408 -1.844 0.029 -0.040 0.300
C9 C6 #8 C7 3 22 22 0 117.408 -1.844 0.035 -0.049 0.300
C8 C6 #8 C9 22 22 3 0 117.675 -1.577 0.029 -0.034 0.300
C9 C6 #8 C8 3 22 22 0 117.675 -1.577 0.035 -0.042 0.300
C6 C7 #9 H5 22 22 5 0 118.751 0.876 0.029 0.007 0.108
H5 C7 #9 C6 5 22 22 0 118.751 0.876 0.003 0.001 0.181
C6 C7 #9 H6 22 22 5 0 118.573 0.698 0.029 0.006 0.108
H6 C7 #9 C6 5 22 22 0 118.573 0.698 0.003 0.001 0.181
C8 C7 #9 H5 22 22 5 0 117.952 0.077 0.000 0.000 0.108
H5 C7 #9 C8 5 22 22 0 117.952 0.077 0.003 0.000 0.181
C8 C7 #9 H6 22 22 5 0 117.775 -0.100 0.000 0.000 0.108
H6 C7 #9 C8 5 22 22 0 117.775 -0.100 0.003 0.000 0.181
H5 C7 #9 H6 5 22 5 0 113.453 -1.485 0.003 -0.003 0.254
H6 C7 #9 H5 5 22 5 0 113.453 -1.485 0.003 -0.003 0.254
C6 C8 #10 H7 22 22 5 0 118.770 0.895 0.029 0.007 0.108
H7 C8 #10 C6 5 22 22 0 118.770 0.895 0.003 0.001 0.181
C6 C8 #10 H8 22 22 5 0 118.632 0.757 0.029 0.006 0.108
H8 C8 #10 C6 5 22 22 0 118.632 0.757 0.003 0.001 0.181
C7 C8 #10 H7 22 22 5 0 117.458 -0.417 0.000 0.000 0.108
H7 C8 #10 C7 5 22 22 0 117.458 -0.417 0.003 -0.001 0.181
C7 C8 #10 H8 22 22 5 0 117.569 -0.306 0.000 0.000 0.108
H8 C8 #10 C7 5 22 22 0 117.569 -0.306 0.003 0.000 0.181
H7 C8 #10 H8 5 22 5 0 113.806 -1.132 0.003 -0.002 0.254
H8 C8 #10 H7 5 22 5 0 113.806 -1.132 0.003 -0.002 0.254
C6 C9 #11 O3 22 3 7 0 122.100 0.249 0.035 0.007 0.300
O3 C9 #11 C6 7 3 22 0 122.100 0.249 0.003 0.001 0.300
C6 C9 #11 C10 22 3 22 0 115.916 0.582 0.035 0.015 0.300
C10 C9 #11 C6 22 3 22 0 115.916 0.582 0.032 0.014 0.300
O3 C9 #11 C10 7 3 22 0 121.980 0.129 0.003 0.000 0.300
C10 C9 #11 O3 22 3 7 0 121.980 0.129 0.032 0.003 0.300
C1 C10 #13 C9 3 22 3 0 115.685 -7.292 0.032 -0.175 0.300
C9 C10 #13 C1 3 22 3 0 115.685 -7.292 0.032 -0.175 0.300
C1 C10 #13 C11 3 22 22 0 118.413 -0.839 0.032 -0.020 0.300
C11 C10 #13 C1 22 22 3 0 118.413 -0.839 0.029 -0.018 0.300
C1 C10 #13 C12 3 22 22 0 116.823 -2.429 0.032 -0.058 0.300
C12 C10 #13 C1 22 22 3 0 116.823 -2.429 0.029 -0.053 0.300
C9 C10 #13 C11 3 22 22 0 118.413 -0.839 0.032 -0.020 0.300
C11 C10 #13 C9 22 22 3 0 118.413 -0.839 0.029 -0.018 0.300
C9 C10 #13 C12 3 22 22 0 116.825 -2.427 0.032 -0.058 0.300
C12 C10 #13 C9 22 22 3 0 116.825 -2.427 0.029 -0.053 0.300
C10 C11 #14 H9 22 22 5 0 118.589 0.714 0.029 0.006 0.108
H9 C11 #14 C10 5 22 22 0 118.589 0.714 0.003 0.001 0.181
C10 C11 #14 H10 22 22 5 0 118.588 0.713 0.029 0.006 0.108
H10 C11 #14 C10 5 22 22 0 118.588 0.713 0.003 0.001 0.181
C12 C11 #14 H9 22 22 5 0 118.091 0.216 -0.002 0.000 0.108
H9 C11 #14 C12 5 22 22 0 118.091 0.216 0.003 0.000 0.181
C12 C11 #14 H10 22 22 5 0 118.087 0.212 -0.002 0.000 0.108
H10 C11 #14 C12 5 22 22 0 118.087 0.212 0.003 0.000 0.181
H9 C11 #14 H10 5 22 5 0 113.255 -1.683 0.003 -0.004 0.254
H10 C11 #14 H9 5 22 5 0 113.255 -1.683 0.003 -0.004 0.254
C10 C12 #15 H11 22 22 5 0 118.746 0.871 0.029 0.007 0.108
H11 C12 #15 C10 5 22 22 0 118.746 0.871 0.003 0.001 0.181
C10 C12 #15 H12 22 22 5 0 118.743 0.868 0.029 0.007 0.108
H12 C12 #15 C10 5 22 22 0 118.743 0.868 0.003 0.001 0.181
C11 C12 #15 H11 22 22 5 0 117.425 -0.450 -0.002 0.000 0.108
H11 C12 #15 C11 5 22 22 0 117.425 -0.450 0.003 -0.001 0.181
C11 C12 #15 H12 22 22 5 0 117.422 -0.453 -0.002 0.000 0.108
H12 C12 #15 C11 5 22 22 0 117.422 -0.453 0.003 -0.001 0.181
H11 C12 #15 H12 5 22 5 0 113.845 -1.093 0.003 -0.002 0.254
H12 C12 #15 H11 5 22 5 0 113.845 -1.093 0.003 -0.002 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -1.8807
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 C10 #13 7 3 22 22 0.694 0.001 0.130
O1 C1 C10 C2 #3 7 3 22 22 -0.693 0.001 0.130
C2 C1 C10 O1 #2 22 3 22 7 0.653 0.001 0.130
C2 C5 O2 C6 #8 22 3 7 22 -1.666 0.008 0.130
C2 C5 C6 O2 #7 22 3 22 7 1.562 0.007 0.130
O2 C5 C6 C2 #3 7 3 22 22 -1.666 0.008 0.130
C6 C9 O3 C10 #13 22 3 7 22 0.692 0.001 0.130
C6 C9 C10 O3 #12 22 3 22 7 -0.652 0.001 0.130
O3 C9 C10 C6 #8 7 3 22 22 0.691 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0307
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #3 C3 #4 C4 3 22 22 22 0 107.292 0.211 0.000 0.000 0.236
C1 C2 #3 C3 #4 H1 3 22 22 5 0 -0.312 0.236 0.000 0.000 0.236
C1 C2 #3 C3 #4 H2 3 22 22 5 0 -144.971 0.149 0.000 0.000 0.236
C1 C2 #3 C4 #5 C3 3 22 22 22 0 -106.833 0.209 0.000 0.000 0.236
C1 C2 #3 C4 #5 H3 3 22 22 5 0 146.027 0.142 0.000 0.000 0.236
C1 C2 #3 C4 #5 H4 3 22 22 5 0 0.490 0.236 0.000 0.000 0.236
C1 C2 #3 C5 #6 O2 3 22 3 7 0 143.149 0.414 0.000 0.400 0.400
C1 C2 #3 C5 #6 C6 3 22 3 22 0 -38.698 0.000 0.000 0.000 0.000
C1 C10 #13 C9 #11 C6 3 22 3 22 0 -39.373 0.000 0.000 0.000 0.000
C1 C10 #13 C9 #11 O3 3 22 3 7 0 141.396 0.443 0.000 0.400 0.400
C1 C10 #13 C11 #14 C12 3 22 22 22 0 105.732 0.205 0.000 0.000 0.236
C1 C10 #13 C11 #14 H9 3 22 22 5 0 -146.269 0.141 0.000 0.000 0.236
C1 C10 #13 C11 #14 H10 3 22 22 5 0 -2.264 0.235 0.000 0.000 0.236
C1 C10 #13 C12 #15 C11 3 22 22 22 0 -108.438 0.215 0.000 0.000 0.236
C1 C10 #13 C12 #15 H11 3 22 22 5 0 -1.319 0.236 0.000 0.000 0.236
C1 C10 #13 C12 #15 H12 3 22 22 5 0 144.446 0.152 0.000 0.000 0.236
O1 C1 #1 C2 #3 C3 7 3 22 22 0 -31.445 0.294 0.000 0.400 0.400
O1 C1 #1 C2 #3 C4 7 3 22 22 0 35.705 0.277 0.000 0.400 0.400
O1 C1 #1 C2 #3 C5 7 3 22 3 0 -179.483 0.000 0.000 0.400 0.400
O1 C1 #1 C10 #13 C9 7 3 22 3 0 -141.397 0.443 0.000 0.400 0.400
O1 C1 #1 C10 #13 C11 7 3 22 22 0 7.975 0.391 0.000 0.400 0.400
O1 C1 #1 C10 #13 C12 7 3 22 22 0 75.059 0.432 0.000 0.400 0.400
C2 C1 #1 C10 #13 C9 22 3 22 3 0 39.373 0.000 0.000 0.000 0.000
C2 C1 #1 C10 #13 C11 22 3 22 22 0 -171.254 0.000 0.000 0.000 0.000
C2 C1 #1 C10 #13 C12 22 3 22 22 0 -104.170 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 H3 22 22 22 5 0 109.279 0.218 0.000 0.000 0.236
C2 C3 #4 C4 #5 H4 22 22 22 5 0 -109.062 0.217 0.000 0.000 0.236
C2 C4 #5 C3 #4 H1 22 22 22 5 0 108.902 0.217 0.000 0.000 0.236
C2 C4 #5 C3 #4 H2 22 22 22 5 0 -109.042 0.217 0.000 0.000 0.236
C2 C5 #6 C6 #8 C7 22 3 22 22 0 -173.524 0.000 0.000 0.000 0.000
C2 C5 #6 C6 #8 C8 22 3 22 22 0 -106.576 0.000 0.000 0.000 0.000
C2 C5 #6 C6 #8 C9 22 3 22 3 0 38.697 0.000 0.000 0.000 0.000
C3 C2 #3 C1 #1 C10 22 22 3 22 0 147.784 0.000 0.000 0.000 0.000
C3 C2 #3 C4 #5 H3 22 22 22 5 0 -107.140 0.210 0.000 0.000 0.236
C3 C2 #3 C4 #5 H4 22 22 22 5 0 107.323 0.211 0.000 0.000 0.236
C3 C2 #3 C5 #6 O2 22 22 3 7 0 -4.629 0.397 0.000 0.400 0.400
C3 C2 #3 C5 #6 C6 22 22 3 22 0 173.525 0.000 0.000 0.000 0.000
C3 C4 #5 C2 #3 C5 22 22 22 3 0 108.414 0.215 0.000 0.000 0.236
C4 C2 #3 C1 #1 C10 22 22 3 22 0 -145.066 0.000 0.000 0.000 0.000
C4 C2 #3 C3 #4 H1 22 22 22 5 0 -107.604 0.212 0.000 0.000 0.236
C4 C2 #3 C3 #4 H2 22 22 22 5 0 107.737 0.212 0.000 0.000 0.236
C4 C2 #3 C5 #6 O2 22 22 3 7 0 -71.575 0.396 0.000 0.400 0.400
C4 C2 #3 C5 #6 C6 22 22 3 22 0 106.578 0.000 0.000 0.000 0.000
C4 C3 #4 C2 #3 C5 22 22 22 3 0 -105.316 0.203 0.000 0.000 0.236
C5 C2 #3 C1 #1 C10 3 22 3 22 0 -0.255 0.000 0.000 0.000 0.000
C5 C2 #3 C3 #4 H1 3 22 22 5 0 147.081 0.136 0.000 0.000 0.236
C5 C2 #3 C3 #4 H2 3 22 22 5 0 2.421 0.235 0.000 0.000 0.236
C5 C2 #3 C4 #5 H3 3 22 22 5 0 1.274 0.236 0.000 0.000 0.236
C5 C2 #3 C4 #5 H4 3 22 22 5 0 -144.263 0.153 0.000 0.000 0.236
C5 C6 #8 C7 #9 C8 3 22 22 22 0 105.319 0.203 0.000 0.000 0.236
C5 C6 #8 C7 #9 H5 3 22 22 5 0 -2.422 0.235 0.000 0.000 0.236
C5 C6 #8 C7 #9 H6 3 22 22 5 0 -147.081 0.136 0.000 0.000 0.236
C5 C6 #8 C8 #10 C7 3 22 22 22 0 -108.416 0.215 0.000 0.000 0.236
C5 C6 #8 C8 #10 H7 3 22 22 5 0 -1.276 0.236 0.000 0.000 0.236
C5 C6 #8 C8 #10 H8 3 22 22 5 0 144.252 0.153 0.000 0.000 0.236
C5 C6 #8 C9 #11 O3 3 22 3 7 0 179.486 0.000 0.000 0.400 0.400
C5 C6 #8 C9 #11 C10 3 22 3 22 0 0.256 0.000 0.000 0.000 0.000
O2 C5 #6 C6 #8 C7 7 3 22 22 0 4.629 0.397 0.000 0.400 0.400
O2 C5 #6 C6 #8 C8 7 3 22 22 0 71.578 0.396 0.000 0.400 0.400
O2 C5 #6 C6 #8 C9 7 3 22 3 0 -143.150 0.414 0.000 0.400 0.400
C6 C7 #9 C8 #10 H7 22 22 22 5 0 -109.271 0.218 0.000 0.000 0.236
C6 C7 #9 C8 #10 H8 22 22 22 5 0 109.059 0.217 0.000 0.000 0.236
C6 C8 #10 C7 #9 H5 22 22 22 5 0 109.038 0.217 0.000 0.000 0.236
C6 C8 #10 C7 #9 H6 22 22 22 5 0 -108.897 0.217 0.000 0.000 0.236
C6 C9 #11 C10 #13 C11 22 3 22 22 0 171.255 0.000 0.000 0.000 0.000
C6 C9 #11 C10 #13 C12 22 3 22 22 0 104.170 0.000 0.000 0.000 0.000
C7 C6 #8 C8 #10 H7 22 22 22 5 0 107.140 0.210 0.000 0.000 0.236
C7 C6 #8 C8 #10 H8 22 22 22 5 0 -107.332 0.211 0.000 0.000 0.236
C7 C6 #8 C9 #11 O3 22 22 3 7 0 31.446 0.294 0.000 0.400 0.400
C7 C6 #8 C9 #11 C10 22 22 3 22 0 -147.785 0.000 0.000 0.000 0.000
C7 C8 #10 C6 #8 C9 22 22 22 3 0 106.835 0.209 0.000 0.000 0.236
C8 C6 #8 C7 #9 H5 22 22 22 5 0 -107.741 0.213 0.000 0.000 0.236
C8 C6 #8 C7 #9 H6 22 22 22 5 0 107.600 0.212 0.000 0.000 0.236
C8 C6 #8 C9 #11 O3 22 22 3 7 0 -35.703 0.277 0.000 0.400 0.400
C8 C6 #8 C9 #11 C10 22 22 3 22 0 145.066 0.000 0.000 0.000 0.000
C8 C7 #9 C6 #8 C9 22 22 22 3 0 -107.289 0.211 0.000 0.000 0.236
C9 C6 #8 C7 #9 H5 3 22 22 5 0 144.970 0.149 0.000 0.000 0.236
C9 C6 #8 C7 #9 H6 3 22 22 5 0 0.311 0.236 0.000 0.000 0.236
C9 C6 #8 C8 #10 H7 3 22 22 5 0 -146.025 0.142 0.000 0.000 0.236
C9 C6 #8 C8 #10 H8 3 22 22 5 0 -0.496 0.236 0.000 0.000 0.236
C9 C10 #13 C11 #14 C12 3 22 22 22 0 -105.734 0.205 0.000 0.000 0.236
C9 C10 #13 C11 #14 H9 3 22 22 5 0 2.265 0.235 0.000 0.000 0.236
C9 C10 #13 C11 #14 H10 3 22 22 5 0 146.270 0.141 0.000 0.000 0.236
C9 C10 #13 C12 #15 C11 3 22 22 22 0 108.437 0.215 0.000 0.000 0.236
C9 C10 #13 C12 #15 H11 3 22 22 5 0 -144.444 0.152 0.000 0.000 0.236
C9 C10 #13 C12 #15 H12 3 22 22 5 0 1.321 0.236 0.000 0.000 0.236
O3 C9 #11 C10 #13 C11 7 3 22 22 0 -7.977 0.391 0.000 0.400 0.400
O3 C9 #11 C10 #13 C12 7 3 22 22 0 -75.062 0.432 0.000 0.400 0.400
C10 C11 #14 C12 #15 H11 22 22 22 5 0 -109.264 0.218 0.000 0.000 0.236
C10 C11 #14 C12 #15 H12 22 22 22 5 0 109.262 0.218 0.000 0.000 0.236
C10 C12 #15 C11 #14 H9 22 22 22 5 0 -108.808 0.216 0.000 0.000 0.236
C10 C12 #15 C11 #14 H10 22 22 22 5 0 108.808 0.216 0.000 0.000 0.236
C11 C10 #13 C12 #15 H11 22 22 22 5 0 107.119 0.210 0.000 0.000 0.236
C11 C10 #13 C12 #15 H12 22 22 22 5 0 -107.117 0.210 0.000 0.000 0.236
C12 C10 #13 C11 #14 H9 22 22 22 5 0 107.999 0.213 0.000 0.000 0.236
C12 C10 #13 C11 #14 H10 22 22 22 5 0 -107.996 0.213 0.000 0.000 0.236
H1 C3 #4 C4 #5 H3 5 22 22 5 0 -141.819 0.167 0.000 0.000 0.236
H1 C3 #4 C4 #5 H4 5 22 22 5 0 -0.159 0.236 0.000 0.000 0.236
H2 C3 #4 C4 #5 H3 5 22 22 5 0 0.237 0.236 0.000 0.000 0.236
H2 C3 #4 C4 #5 H4 5 22 22 5 0 141.896 0.167 0.000 0.000 0.236
H5 C7 #9 C8 #10 H7 5 22 22 5 0 -0.233 0.236 0.000 0.000 0.236
H5 C7 #9 C8 #10 H8 5 22 22 5 0 -141.903 0.167 0.000 0.000 0.236
H6 C7 #9 C8 #10 H7 5 22 22 5 0 141.832 0.167 0.000 0.000 0.236
H6 C7 #9 C8 #10 H8 5 22 22 5 0 0.162 0.236 0.000 0.000 0.236
H9 C11 #14 C12 #15 H11 5 22 22 5 0 141.928 0.166 0.000 0.000 0.236
H9 C11 #14 C12 #15 H12 5 22 22 5 0 0.454 0.236 0.000 0.000 0.236
H10 C11 #14 C12 #15 H11 5 22 22 5 0 -0.456 0.236 0.000 0.000 0.236
H10 C11 #14 C12 #15 H12 5 22 22 5 0 -141.930 0.166 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 20.7345
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
43.203 12.890 37.869 -24.980 30.313 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 O1 #2 2.943 0.594 1.255 -0.661 9.485 3.776 0.066
C4 #5 O1 #2 2.968 0.521 1.147 -0.626 9.407 3.776 0.066
C5 #6 O1 #2 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066
O2 #7 C1 #1 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066
O2 #7 C3 #4 2.891 0.772 1.513 -0.741 9.654 3.776 0.066
O2 #7 C4 #5 3.171 0.143 0.552 -0.409 8.815 3.776 0.066
C6 #8 C1 #1 2.945 1.271 2.228 -0.958 0.000 3.984 0.068
C6 #8 O1 #2 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066
C6 #8 C3 #4 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068
C6 #8 C4 #5 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068
C7 #9 C1 #1 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068
C7 #9 C2 #3 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068
C7 #9 O2 #7 2.891 0.772 1.513 -0.741 9.654 3.776 0.066
C8 #10 C1 #1 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068
C8 #10 C2 #3 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068
C8 #10 C4 #5 4.099 -0.066 0.047 -0.112 3.201 3.984 0.068
C8 #10 O2 #7 3.171 0.143 0.552 -0.409 8.815 3.776 0.066
C9 #11 O1 #2 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066
C9 #11 C2 #3 2.945 1.271 2.229 -0.958 0.000 3.984 0.068
C9 #11 C3 #4 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068
C9 #11 C4 #5 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068
C9 #11 O2 #7 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066
O3 #12 C1 #1 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066
O3 #12 C2 #3 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066
O3 #12 C5 #6 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066
O3 #12 C7 #9 2.943 0.594 1.254 -0.660 9.485 3.776 0.066
O3 #12 C8 #10 2.968 0.521 1.147 -0.626 9.407 3.776 0.066
C10 #13 C3 #4 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068
C10 #13 C4 #5 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068
C10 #13 C5 #6 2.816 2.156 3.431 -1.275 0.000 3.984 0.068
C10 #13 O2 #7 3.903 -0.063 0.043 -0.106 0.000 3.776 0.066
C10 #13 C7 #9 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068
C10 #13 C8 #10 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068
C11 #14 O1 #2 2.893 0.763 1.500 -0.737 9.646 3.776 0.066
C11 #14 C2 #3 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068
C11 #14 C5 #6 4.334 -0.055 0.023 -0.078 -8.635 3.984 0.068
C11 #14 C6 #8 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068
C11 #14 O3 #12 2.893 0.763 1.501 -0.737 9.646 3.776 0.066
C12 #15 O1 #2 3.201 0.111 0.495 -0.384 8.733 3.776 0.066
C12 #15 C2 #3 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068
C12 #15 C3 #4 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068
C12 #15 C5 #6 3.697 -0.047 0.173 -0.221 -10.102 3.984 0.068
C12 #15 C6 #8 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068
C12 #15 C7 #9 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068
C12 #15 O3 #12 3.201 0.111 0.495 -0.384 8.733 3.776 0.066
H1 #16 C1 #1 2.764 0.353 0.676 -0.323 5.045 3.633 0.027
H1 #16 O1 #2 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036
H1 #16 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027
H2 #17 C1 #1 3.502 -0.026 0.044 -0.070 3.996 3.633 0.027
H2 #17 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027
H2 #17 O2 #7 2.589 0.268 0.604 -0.335 -7.171 3.280 0.036
H3 #18 C1 #1 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027
H3 #18 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027
H3 #18 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036
H3 #18 C6 #8 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H3 #18 C8 #10 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027
H3 #18 H1 #16 3.095 -0.020 0.013 -0.033 0.792 2.970 0.022
H3 #18 H2 #17 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H4 #19 C1 #1 2.770 0.342 0.660 -0.318 5.033 3.633 0.027
H4 #19 O1 #2 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036
H4 #19 C5 #6 3.485 -0.026 0.047 -0.072 4.016 3.633 0.027
H4 #19 H1 #16 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H4 #19 H2 #17 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022
H5 #20 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027
H5 #20 O2 #7 2.589 0.269 0.604 -0.335 -7.172 3.280 0.036
H5 #20 C9 #11 3.502 -0.026 0.044 -0.070 3.996 3.633 0.027
H6 #21 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027
H6 #21 C9 #11 2.764 0.353 0.676 -0.323 5.045 3.633 0.027
H6 #21 O3 #12 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036
H7 #22 C2 #3 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H7 #22 C4 #5 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027
H7 #22 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027
H7 #22 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036
H7 #22 C9 #11 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027
H7 #22 H5 #20 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H7 #22 H6 #21 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022
H8 #23 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027
H8 #23 C9 #11 2.770 0.342 0.660 -0.318 5.033 3.633 0.027
H8 #23 O3 #12 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036
H8 #23 H5 #20 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022
H8 #23 H6 #21 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H9 #24 C1 #1 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027
H9 #24 C9 #11 2.784 0.320 0.628 -0.308 5.010 3.633 0.027
H9 #24 O3 #12 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036
H10 #25 C1 #1 2.784 0.320 0.628 -0.308 5.010 3.633 0.027
H10 #25 O1 #2 2.592 0.264 0.596 -0.333 -7.163 3.280 0.036
H10 #25 C9 #11 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027
H11 #26 C1 #1 2.753 0.374 0.705 -0.331 5.065 3.633 0.027
H11 #26 O1 #2 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036
H11 #26 C2 #3 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027
H11 #26 C9 #11 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027
H11 #26 H9 #24 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022
H11 #26 H10 #25 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H12 #27 C1 #1 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027
H12 #27 C6 #8 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027
H12 #27 C9 #11 2.753 0.374 0.705 -0.331 5.065 3.633 0.027
H12 #27 O3 #12 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036
H12 #27 H9 #24 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H12 #27 H10 #25 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEBMOM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 41
H1 #9 24 H2 #10 5 H3 #11 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CO O2 #2 OC=O O3 #3 O2CM O4 #4 O2CM
C1 #5 COO C2 #6 C=C C3 #7 C=C C4 #8 CO2M
H1 #9 HOCO H2 #10 HC H3 #11 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.900 O4 #4 -0.900
C1 #5 0.706 C2 #6 -0.136 C3 #7 -0.400 C4 #8 1.050
H1 #9 0.500 H2 #10 0.150 H3 #11 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 -0.500 O4 #4 -0.500
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -62.78120
Bond Stretching 0.59475
Angle Bending 13.17204
Out-of-Plane Bending 0.00000
Stretch-Bend -0.11327
Bond Torsion
Rotatable Bonds 0.37100
Ring Bonds 0.00000
Total Torsion 0.37100
Nonbonded
vdW Repulsion 25.54372
vdW Attraction -10.35185
Net vdW 15.19187
Electrostatic -91.99760
RMS gradient = 9.80E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 7 3 0 1.228 1.222 0.006 0.029 12.950
O2 #2 C1 #5 6 3 0 1.338 1.355 -0.017 0.128 5.801
O2 #2 H1 #9 6 24 0 1.004 0.981 0.023 0.269 7.403
O3 #3 C4 #8 32 41 0 1.263 1.261 0.002 0.003 9.756
O4 #4 C4 #8 32 41 0 1.257 1.261 -0.004 0.009 9.756
C1 #5 C2 #6 3 2 1 1.480 1.468 0.012 0.043 4.565
C2 #6 C3 #7 2 2 0 1.341 1.333 0.008 0.046 9.505
C2 #6 H2 #10 2 5 0 1.088 1.083 0.005 0.010 5.170
C3 #7 C4 #8 2 41 0 1.517 1.505 0.012 0.040 3.746
C3 #7 H3 #11 2 5 0 1.090 1.083 0.007 0.017 5.170
TOTAL BOND STRAIN ENERGY = 0.5948
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O2 #2 H1 3 6 24 0 113.249 111.948 1.301 0.021 0.583
O1 C1 #5 O2 7 3 6 0 121.832 124.425 -2.593 0.173 1.155
O1 C1 #5 C2 7 3 2 1 119.552 122.623 -3.071 0.198 0.936
O2 C1 #5 C2 6 3 2 1 118.616 106.510 12.106 2.741 0.932
C1 C2 #6 C3 3 2 2 1 133.768 111.297 22.471 5.086 0.545
C1 C2 #6 H2 3 2 5 1 110.011 117.291 -7.280 0.595 0.487
C3 C2 #6 H2 2 2 5 0 116.221 121.004 -4.783 0.277 0.535
C2 C3 #7 C4 2 2 41 0 129.749 110.442 19.307 3.054 0.432
C2 C3 #7 H3 2 2 5 0 117.738 121.004 -3.266 0.128 0.535
C4 C3 #7 H3 41 2 5 0 112.514 123.706 -11.192 0.870 0.294
O3 C4 #8 O4 32 41 32 0 130.445 130.600 -0.155 0.001 1.181
O3 C4 #8 C3 32 41 2 0 114.787 115.461 -0.674 0.013 1.309
O4 C4 #8 C3 32 41 2 0 114.769 115.461 -0.692 0.014 1.309
TOTAL ANGLE STRAIN ENERGY = 13.1720
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O2 #2 H1 3 6 24 0 113.249 1.301 -0.017 -0.012 0.215
H1 O2 #2 C1 24 6 3 0 113.249 1.301 0.023 0.005 0.064
O1 C1 #5 O2 7 3 6 0 121.832 -2.593 0.006 -0.021 0.578
O2 C1 #5 O1 6 3 7 0 121.832 -2.593 -0.017 0.055 0.494
O1 C1 #5 C2 7 3 2 1 119.552 -3.071 0.006 -0.034 0.794
C2 C1 #5 O1 2 3 7 1 119.552 -3.071 0.012 -0.019 0.214
O2 C1 #5 C2 6 3 2 1 118.616 12.106 -0.017 -0.247 0.473
C2 C1 #5 O2 2 3 6 1 118.616 12.106 0.012 0.152 0.429
C1 C2 #6 C3 3 2 2 2 133.768 22.471 0.012 0.073 0.112
C3 C2 #6 C1 2 2 3 2 133.768 22.471 0.008 0.073 0.155
C1 C2 #6 H2 3 2 5 1 110.011 -7.280 0.012 -0.056 0.264
H2 C2 #6 C1 5 2 3 1 110.011 -7.280 0.005 -0.015 0.156
C3 C2 #6 H2 2 2 5 0 116.221 -4.783 0.008 -0.021 0.207
H2 C2 #6 C3 5 2 2 0 116.221 -4.783 0.005 -0.010 0.157
C2 C3 #7 C4 2 2 41 0 129.749 19.307 0.008 0.077 0.191
C4 C3 #7 C2 41 2 2 0 129.749 19.307 0.012 -0.028 -0.047
C2 C3 #7 H3 2 2 5 0 117.738 -3.266 0.008 -0.014 0.207
H3 C3 #7 C2 5 2 2 0 117.738 -3.266 0.007 -0.009 0.157
C4 C3 #7 H3 41 2 5 0 112.514 -11.192 0.012 -0.002 0.005
H3 C3 #7 C4 5 2 41 0 112.514 -11.192 0.007 -0.037 0.191
O3 C4 #8 O4 32 41 32 0 130.445 -0.155 0.002 -0.001 0.652
O4 C4 #8 O3 32 41 32 0 130.445 -0.155 -0.004 0.001 0.652
O3 C4 #8 C3 32 41 2 0 114.787 -0.674 0.002 -0.003 0.969
C3 C4 #8 O3 2 41 32 0 114.787 -0.674 0.012 -0.012 0.594
O4 C4 #8 C3 32 41 2 0 114.769 -0.692 -0.004 0.006 0.969
C3 C4 #8 O4 2 41 32 0 114.769 -0.692 0.012 -0.013 0.594
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1133
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #6 7 3 6 2 0.000 0.000 0.127
O1 C1 C2 O2 #2 7 3 2 6 0.000 0.000 0.127
O2 C1 C2 O1 #1 6 3 2 7 0.000 0.000 0.127
C1 C2 C3 H2 #10 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #7 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #5 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #11 2 2 41 5 0.000 0.000 0.008
C2 C3 H3 C4 #8 2 2 5 41 0.000 0.000 0.008
C4 C3 H3 C2 #6 41 2 5 2 0.000 0.000 0.008
O3 C4 O4 C3 #7 32 41 32 2 0.000 0.000 0.161
O3 C4 C3 O4 #4 32 41 2 32 0.000 0.000 0.161
O4 C4 C3 O3 #3 32 41 2 32 0.000 0.000 0.161
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 O2 #2 H1 7 3 6 24 0 179.996 0.000 1.662 6.152 -0.058
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -179.997 0.000 0.362 1.978 0.000
O1 C1 #5 C2 #6 H2 7 3 2 5 1 0.004 0.000 0.000 2.046 0.000
O2 C1 #5 C2 #6 C3 6 3 2 2 1 -0.001 -0.143 -0.143 1.466 0.000
O2 C1 #5 C2 #6 H2 6 3 2 5 1 -180.000 0.000 0.359 1.539 0.194
O3 C4 #8 C3 #7 C2 32 41 2 2 0 -0.002 0.000 0.000 1.235 0.000
O3 C4 #8 C3 #7 H3 32 41 2 5 0 180.000 0.000 0.000 1.231 0.000
O4 C4 #8 C3 #7 C2 32 41 2 2 0 -180.000 0.000 0.000 1.235 0.000
O4 C4 #8 C3 #7 H3 32 41 2 5 0 0.002 0.000 0.000 1.231 0.000
C1 C2 #6 C3 #7 C4 3 2 2 41 0 0.001 0.000 0.000 12.000 0.000
C1 C2 #6 C3 #7 H3 3 2 2 5 0 180.000 0.000 0.000 12.000 0.000
C2 C1 #5 O2 #2 H1 2 3 6 24 2 0.000 0.514 0.256 4.519 0.258
C4 C3 #7 C2 #6 H2 41 2 2 5 0 179.999 0.000 0.000 12.000 0.000
H2 C2 #6 C3 #7 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.3710
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-76.435 15.192 25.544 -10.352 -91.998 0.371
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O2 #2 2.387 4.544 6.654 -2.109 79.702 3.590 0.076
C1 #5 O3 #3 3.054 0.415 1.001 -0.586 -67.931 3.823 0.068
C2 #6 O3 #3 2.907 1.297 2.241 -0.943 10.279 3.955 0.064
C2 #6 O4 #4 3.625 -0.035 0.192 -0.227 8.270 3.955 0.064
C3 #7 O1 #1 3.637 -0.043 0.154 -0.197 15.403 3.916 0.061
C3 #7 O2 #2 3.055 0.604 1.251 -0.648 20.854 3.936 0.063
C4 #8 O2 #2 3.158 0.188 0.635 -0.447 -70.655 3.799 0.067
C4 #8 C1 #5 3.336 0.159 0.588 -0.430 54.487 3.984 0.068
H1 #9 O3 #3 1.394 4.743 6.281 -1.538 -103.450 2.494 0.019
H1 #9 C2 #6 2.472 0.729 1.225 -0.495 -6.696 3.403 0.031
H1 #9 C3 #7 2.624 0.332 0.670 -0.337 -24.834 3.403 0.031
H1 #9 C4 #8 2.314 1.131 1.777 -0.646 73.739 3.299 0.033
H2 #10 O1 #1 2.458 0.570 1.038 -0.468 -8.491 3.280 0.036
H2 #10 O2 #2 3.323 -0.035 0.036 -0.071 -7.200 3.325 0.035
H2 #10 C4 #8 3.520 -0.026 0.041 -0.067 10.988 3.633 0.027
H3 #11 O3 #3 3.273 -0.034 0.050 -0.083 -10.119 3.368 0.034
H3 #11 O4 #4 2.465 0.730 1.249 -0.519 -13.368 3.368 0.034
H3 #11 C1 #5 3.519 -0.026 0.041 -0.068 7.386 3.633 0.027
H3 #11 H2 #10 2.329 0.177 0.386 -0.209 2.355 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DECJAW
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 N2 #2 65 C3 #3 64 C31 #4 64
C4 #5 1 C5 #6 1 N6 #7 34 C7 #8 1
C71 #9 63 C8 #10 41 O81 #11 32 O82 #12 32
O3 #13 6 H41 #14 5 H45 #15 5 H51 #16 5
H55 #17 5 H61 #18 36 H65 #19 36 H71 #20 5
H3 #21 29
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR N2 #2 N5A C3 #3 C5B C31 #4 C5B
C4 #5 CR C5 #6 CR N6 #7 NR+ C7 #8 CR
C71 #9 C5A C8 #10 CO2M O81 #11 O2CM O82 #12 O2CM
O3 #13 OC=N H41 #14 HC H45 #15 HC H51 #16 HC
H55 #17 HC H61 #18 HNR+ H65 #19 HNR+ H71 #20 HC
H3 #21 HOCN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.019 N2 #2 -0.410 C3 #3 0.351 C31 #4 -0.181
C4 #5 0.181 C5 #6 0.503 N6 #7 -0.906 C7 #8 0.577
C71 #9 -0.040 C8 #10 0.906 O81 #11 -0.900 O82 #12 -0.900
O3 #13 -0.512 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000
H55 #17 0.000 H61 #18 0.450 H65 #19 0.450 H71 #20 0.000
H3 #21 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 1.000 C7 #8 0.000
C71 #9 0.000 C8 #10 0.000 O81 #11 -0.500 O82 #12 -0.500
O3 #13 0.000 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000
H55 #17 0.000 H61 #18 0.000 H65 #19 0.000 H71 #20 0.000
H3 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 5.45573
Bond Stretching 4.13001
Angle Bending 11.63543
Out-of-Plane Bending 0.42185
Stretch-Bend -1.59366
Bond Torsion
Rotatable Bonds 1.36312
Ring Bonds -0.62555
Total Torsion 0.73757
Nonbonded
vdW Repulsion 32.35813
vdW Attraction -18.55850
Net vdW 13.79963
Electrostatic -23.67510
RMS gradient = 3.58E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N2 #2 59 65 0 1.397 1.388 0.009 0.024 4.756
O1 #1 C71 #9 59 63 0 1.353 1.360 -0.007 0.018 5.787
N2 #2 C3 #3 65 64 0 1.331 1.335 -0.004 0.009 8.258
C3 #3 C31 #4 64 64 0 1.396 1.418 -0.022 0.160 4.313
C3 #3 O3 #13 64 6 0 1.336 1.345 -0.009 0.037 6.664
C31 #4 C4 #5 64 1 0 1.478 1.469 0.009 0.023 4.518
C31 #4 C71 #9 64 63 0 1.375 1.377 -0.002 0.002 7.118
C4 #5 C5 #6 1 1 0 1.545 1.508 0.037 0.393 4.258
C4 #5 H41 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #5 H45 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #6 N6 #7 1 34 0 1.486 1.480 0.006 0.009 3.844
C5 #6 H51 #16 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #6 H55 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
N6 #7 C7 #8 34 1 0 1.572 1.480 0.092 1.976 3.844
N6 #7 H61 #18 34 36 0 1.055 1.028 0.027 0.313 6.163
N6 #7 H65 #19 34 36 0 1.023 1.028 -0.005 0.010 6.163
C7 #8 C71 #9 1 63 0 1.479 1.471 0.008 0.021 4.481
C7 #8 C8 #10 1 41 0 1.564 1.510 0.054 0.711 3.830
C7 #8 H71 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 O81 #11 41 32 0 1.282 1.261 0.021 0.287 9.756
C8 #10 O82 #12 41 32 0 1.249 1.261 -0.012 0.112 9.756
O3 #13 H3 #21 6 29 0 0.968 0.973 -0.005 0.016 7.839
TOTAL BOND STRAIN ENERGY = 4.1300
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O1 #1 C71 65 59 63 0 108.280 107.755 0.525 0.011 1.750
O1 N2 #2 C3 59 65 64 0 105.080 103.452 1.628 0.103 1.788
N2 C3 #3 C31 65 64 64 0 113.093 113.570 -0.477 0.005 0.916
N2 C3 #3 O3 65 64 6 0 117.269 115.506 1.763 0.091 1.348
C31 C3 #3 O3 64 64 6 0 129.618 123.922 5.696 0.712 1.043
C3 C31 #4 C4 64 64 1 0 135.499 128.061 7.438 0.881 0.766
C3 C31 #4 C71 64 64 63 0 102.920 108.239 -5.319 0.557 0.866
C4 C31 #4 C71 1 64 63 0 121.555 128.041 -6.486 0.748 0.776
C31 C4 #5 C5 64 1 1 0 109.625 111.064 -1.439 0.045 0.988
C31 C4 #5 H41 64 1 5 0 109.441 110.457 -1.016 0.014 0.622
C31 C4 #5 H45 64 1 5 0 110.857 110.457 0.400 0.002 0.622
C5 C4 #5 H41 1 1 5 0 109.706 110.549 -0.843 0.010 0.636
C5 C4 #5 H45 1 1 5 0 109.466 110.549 -1.083 0.016 0.636
H41 C4 #5 H45 5 1 5 0 107.718 108.836 -1.118 0.014 0.516
C4 C5 #6 N6 1 1 34 0 112.154 106.493 5.661 0.796 1.179
C4 C5 #6 H51 1 1 5 0 111.264 110.549 0.715 0.007 0.636
C4 C5 #6 H55 1 1 5 0 110.901 110.549 0.352 0.002 0.636
N6 C5 #6 H51 34 1 5 0 106.419 106.224 0.195 0.001 0.872
N6 C5 #6 H55 34 1 5 0 107.026 106.224 0.802 0.012 0.872
H51 C5 #6 H55 5 1 5 0 108.861 108.836 0.025 0.000 0.516
C5 N6 #7 C7 1 34 1 0 118.248 112.251 5.997 0.651 0.862
C5 N6 #7 H61 1 34 36 0 112.206 111.206 1.000 0.013 0.576
C5 N6 #7 H65 1 34 36 0 115.587 111.206 4.381 0.235 0.576
C7 N6 #7 H61 1 34 36 0 97.873 111.206 -13.333 2.454 0.576
C7 N6 #7 H65 1 34 36 0 107.891 111.206 -3.315 0.142 0.576
H61 N6 #7 H65 36 34 36 0 102.565 107.787 -5.222 0.358 0.578
N6 C7 #8 C71 34 1 63 0 108.671 111.412 -2.741 0.181 1.077
N6 C7 #8 C8 34 1 41 0 106.708 112.238 -5.530 0.730 1.048
N6 C7 #8 H71 34 1 5 0 105.850 106.224 -0.374 0.003 0.872
C71 C7 #8 C8 63 1 41 0 110.226 107.112 3.114 0.221 1.061
C71 C7 #8 H71 63 1 5 0 112.582 110.467 2.115 0.060 0.621
C8 C7 #8 H71 41 1 5 0 112.471 108.904 3.567 0.143 0.525
O1 C71 #9 C31 59 63 64 0 110.587 110.108 0.479 0.005 1.035
O1 C71 #9 C7 59 63 1 0 121.260 115.253 6.007 0.890 1.175
C31 C71 #9 C7 64 63 1 0 128.021 131.378 -3.357 0.186 0.737
C7 C8 #10 O81 1 41 32 0 109.069 114.689 -5.620 0.870 1.209
C7 C8 #10 O82 1 41 32 0 118.378 114.689 3.689 0.351 1.209
O81 C8 #10 O82 32 41 32 0 132.239 130.600 1.639 0.069 1.181
C3 O3 #13 H3 64 6 29 0 110.472 108.922 1.550 0.048 0.923
TOTAL ANGLE STRAIN ENERGY = 11.6354
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O1 #1 C71 65 59 63 0 108.280 0.525 0.009 0.010 0.874
C71 O1 #1 N2 63 59 65 0 108.280 0.525 -0.007 -0.006 0.723
O1 N2 #2 C3 59 65 64 0 105.080 1.628 0.009 0.041 1.177
C3 N2 #2 O1 64 65 59 0 105.080 1.628 -0.004 -0.009 0.594
N2 C3 #3 C31 65 64 64 0 113.093 -0.477 -0.004 0.002 0.403
C31 C3 #3 N2 64 64 65 0 113.093 -0.477 -0.022 0.002 0.079
N2 C3 #3 O3 65 64 6 0 117.269 1.763 -0.004 -0.005 0.300
O3 C3 #3 N2 6 64 65 0 117.269 1.763 -0.009 -0.012 0.300
C31 C3 #3 O3 64 64 6 0 129.618 5.696 -0.022 -0.095 0.300
O3 C3 #3 C31 6 64 64 0 129.618 5.696 -0.009 -0.037 0.300
C3 C31 #4 C4 64 64 1 0 135.499 7.438 -0.022 -0.124 0.300
C4 C31 #4 C3 1 64 64 0 135.499 7.438 0.009 0.048 0.300
C3 C31 #4 C71 64 64 63 0 102.920 -5.319 -0.022 0.009 0.030
C71 C31 #4 C3 63 64 64 0 102.920 -5.319 -0.002 0.005 0.206
C4 C31 #4 C71 1 64 63 0 121.555 -6.486 0.009 -0.042 0.300
C71 C31 #4 C4 63 64 1 0 121.555 -6.486 -0.002 0.009 0.300
C31 C4 #5 C5 64 1 1 0 109.625 -1.439 0.009 -0.009 0.300
C5 C4 #5 C31 1 1 64 0 109.625 -1.439 0.037 -0.040 0.300
C31 C4 #5 H41 64 1 5 0 109.441 -1.016 0.009 -0.007 0.300
H41 C4 #5 C31 5 1 64 0 109.441 -1.016 0.003 -0.001 0.100
C31 C4 #5 H45 64 1 5 0 110.857 0.400 0.009 0.003 0.300
H45 C4 #5 C31 5 1 64 0 110.857 0.400 0.002 0.000 0.100
C5 C4 #5 H41 1 1 5 0 109.706 -0.843 0.037 -0.018 0.227
H41 C4 #5 C5 5 1 1 0 109.706 -0.843 0.003 0.000 0.070
C5 C4 #5 H45 1 1 5 0 109.466 -1.083 0.037 -0.023 0.227
H45 C4 #5 C5 5 1 1 0 109.466 -1.083 0.002 0.000 0.070
H41 C4 #5 H45 5 1 5 0 107.718 -1.118 0.003 -0.001 0.115
H45 C4 #5 H41 5 1 5 0 107.718 -1.118 0.002 -0.001 0.115
C4 C5 #6 N6 1 1 34 0 112.154 5.661 0.037 0.125 0.236
N6 C5 #6 C4 34 1 1 0 112.154 5.661 0.006 0.035 0.436
C4 C5 #6 H51 1 1 5 0 111.264 0.715 0.037 0.015 0.227
H51 C5 #6 C4 5 1 1 0 111.264 0.715 0.003 0.000 0.070
C4 C5 #6 H55 1 1 5 0 110.901 0.352 0.037 0.007 0.227
H55 C5 #6 C4 5 1 1 0 110.901 0.352 0.001 0.000 0.070
N6 C5 #6 H51 34 1 5 0 106.419 0.195 0.006 0.001 0.342
H51 C5 #6 N6 5 1 34 0 106.419 0.195 0.003 0.000 -0.003
N6 C5 #6 H55 34 1 5 0 107.026 0.802 0.006 0.004 0.342
H55 C5 #6 N6 5 1 34 0 107.026 0.802 0.001 0.000 -0.003
H51 C5 #6 H55 5 1 5 0 108.861 0.025 0.003 0.000 0.115
H55 C5 #6 H51 5 1 5 0 108.861 0.025 0.001 0.000 0.115
C5 N6 #7 C7 1 34 1 0 118.248 5.997 0.006 0.017 0.202
C7 N6 #7 C5 1 34 1 0 118.248 5.997 0.092 0.281 0.202
C5 N6 #7 H61 1 34 36 0 112.206 1.000 0.006 0.002 0.160
H61 N6 #7 C5 36 34 1 0 112.206 1.000 0.027 -0.001 -0.009
C5 N6 #7 H65 1 34 36 0 115.587 4.381 0.006 0.010 0.160
H65 N6 #7 C5 36 34 1 0 115.587 4.381 -0.005 0.000 -0.009
C7 N6 #7 H61 1 34 36 0 97.873 -13.333 0.092 -0.496 0.160
H61 N6 #7 C7 36 34 1 0 97.873 -13.333 0.027 0.008 -0.009
C7 N6 #7 H65 1 34 36 0 107.891 -3.315 0.092 -0.123 0.160
H65 N6 #7 C7 36 34 1 0 107.891 -3.315 -0.005 0.000 -0.009
H61 N6 #7 H65 36 34 36 0 102.565 -5.222 0.027 -0.031 0.087
H65 N6 #7 H61 36 34 36 0 102.565 -5.222 -0.005 0.005 0.087
N6 C7 #8 C71 34 1 63 0 108.671 -2.741 0.092 -0.191 0.300
C71 C7 #8 N6 63 1 34 0 108.671 -2.741 0.008 -0.017 0.300
N6 C7 #8 C8 34 1 41 0 106.708 -5.530 0.092 -0.385 0.300
C8 C7 #8 N6 41 1 34 0 106.708 -5.530 0.054 -0.223 0.300
N6 C7 #8 H71 34 1 5 0 105.850 -0.374 0.092 -0.030 0.342
H71 C7 #8 N6 5 1 34 0 105.850 -0.374 0.000 0.000 -0.003
C71 C7 #8 C8 63 1 41 0 110.226 3.114 0.008 0.019 0.300
C8 C7 #8 C71 41 1 63 0 110.226 3.114 0.054 0.126 0.300
C71 C7 #8 H71 63 1 5 0 112.582 2.115 0.008 0.013 0.300
H71 C7 #8 C71 5 1 63 0 112.582 2.115 0.000 0.000 0.100
C8 C7 #8 H71 41 1 5 0 112.471 3.567 0.054 0.057 0.118
H71 C7 #8 C8 5 1 41 0 112.471 3.567 0.000 0.000 0.093
O1 C71 #9 C31 59 63 64 0 110.587 0.479 -0.007 -0.007 0.852
C31 C71 #9 O1 64 63 59 0 110.587 0.479 -0.002 -0.001 0.332
O1 C71 #9 C7 59 63 1 0 121.260 6.007 -0.007 -0.030 0.300
C7 C71 #9 O1 1 63 59 0 121.260 6.007 0.008 0.037 0.300
C31 C71 #9 C7 64 63 1 0 128.021 -3.357 -0.002 0.005 0.300
C7 C71 #9 C31 1 63 64 0 128.021 -3.357 0.008 -0.021 0.300
C7 C8 #10 O81 1 41 32 0 109.069 -5.620 0.054 -0.380 0.503
O81 C8 #10 C7 32 41 1 0 109.069 -5.620 0.021 -0.275 0.943
C7 C8 #10 O82 1 41 32 0 118.378 3.689 0.054 0.249 0.503
O82 C8 #10 C7 32 41 1 0 118.378 3.689 -0.012 -0.109 0.943
O81 C8 #10 O82 32 41 32 0 132.239 1.639 0.021 0.055 0.652
O82 C8 #10 O81 32 41 32 0 132.239 1.639 -0.012 -0.034 0.652
C3 O3 #13 H3 64 6 29 0 110.472 1.550 -0.009 -0.010 0.300
H3 O3 #13 C3 29 6 64 0 110.472 1.550 -0.005 -0.002 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5937
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 C31 O3 #13 65 64 64 6 1.322 0.002 0.040
N2 C3 O3 C31 #4 65 64 6 64 -1.368 0.002 0.040
C31 C3 O3 N2 #2 64 64 6 65 1.579 0.002 0.040
C3 C31 C4 C71 #9 64 64 1 63 -1.892 0.003 0.040
C3 C31 C71 C4 #5 64 64 63 1 1.360 0.002 0.040
C4 C31 C71 C3 #3 1 64 63 64 -1.556 0.002 0.040
O1 C71 C31 C7 #8 59 63 64 1 -3.305 0.012 0.050
O1 C71 C7 C31 #4 59 63 1 64 3.620 0.014 0.050
C31 C71 C7 O1 #1 64 63 1 59 -3.929 0.017 0.050
C7 C8 O81 O82 #12 1 41 32 32 -4.979 0.097 0.178
C7 C8 O82 O81 #11 1 41 32 32 5.350 0.112 0.178
O81 C8 O82 C7 #8 32 41 32 1 -6.362 0.158 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4218
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N2 #2 C3 #3 C31 59 65 64 64 0 -1.636 0.006 0.000 7.000 0.000
O1 N2 #2 C3 #3 O3 59 65 64 6 0 179.851 0.000 0.000 7.000 0.000
O1 C71 #9 C31 #4 C3 59 63 64 64 0 -1.722 0.006 0.000 7.000 0.000
O1 C71 #9 C31 #4 C4 59 63 64 1 0 176.682 0.023 0.000 7.000 0.000
O1 C71 #9 C7 #8 N6 59 63 1 34 0 -172.305 0.000 0.000 0.000 0.000
O1 C71 #9 C7 #8 C8 59 63 1 41 0 71.085 0.000 0.000 0.000 0.000
O1 C71 #9 C7 #8 H71 59 63 1 5 0 -55.384 0.000 0.000 0.000 0.000
N2 O1 #1 C71 #9 C31 65 59 63 64 0 0.843 0.002 0.000 7.000 0.000
N2 O1 #1 C71 #9 C7 65 59 63 1 0 176.976 0.019 0.000 7.000 0.000
N2 C3 #3 C31 #4 C4 65 64 64 1 0 -175.957 0.035 0.000 7.000 0.000
N2 C3 #3 C31 #4 C71 65 64 64 63 0 2.102 0.009 0.000 7.000 0.000
N2 C3 #3 O3 #13 H3 65 64 6 29 0 -171.917 0.071 0.000 3.600 0.000
C3 N2 #2 O1 #1 C71 64 65 59 63 0 0.473 0.000 0.000 7.000 0.000
C3 C31 #4 C4 #5 C5 64 64 1 1 0 149.977 0.000 0.000 0.000 0.000
C3 C31 #4 C4 #5 H41 64 64 1 5 0 -89.659 0.000 0.000 0.000 0.000
C3 C31 #4 C4 #5 H45 64 64 1 5 0 29.015 0.000 0.000 0.000 0.000
C3 C31 #4 C71 #9 C7 64 64 63 1 0 -177.525 0.013 0.000 7.000 0.000
C31 C3 #3 O3 #13 H3 64 64 6 29 0 9.860 0.106 0.000 3.600 0.000
C31 C4 #5 C5 #6 N6 64 1 1 34 0 50.769 0.017 0.000 0.000 0.300
C31 C4 #5 C5 #6 H51 64 1 1 5 0 -68.305 0.014 0.000 0.000 0.300
C31 C4 #5 C5 #6 H55 64 1 1 5 0 170.367 0.019 0.000 0.000 0.300
C31 C71 #9 C7 #8 N6 64 63 1 34 0 3.098 0.000 0.000 0.000 0.000
C31 C71 #9 C7 #8 C8 64 63 1 41 0 -113.512 0.000 0.000 0.000 0.000
C31 C71 #9 C7 #8 H71 64 63 1 5 0 120.019 0.000 0.000 0.000 0.000
C4 C31 #4 C3 #3 O3 1 64 64 6 0 2.326 0.012 0.000 7.000 0.000
C4 C31 #4 C71 #9 C7 1 64 63 1 0 0.879 0.002 0.000 7.000 0.000
C4 C5 #6 N6 #7 C7 1 1 34 1 0 -50.756 0.014 0.000 0.000 0.250
C4 C5 #6 N6 #7 H61 1 1 34 36 0 62.029 0.001 0.000 0.000 0.187
C4 C5 #6 N6 #7 H65 1 1 34 36 0 179.158 0.000 0.000 0.000 0.187
C5 C4 #5 C31 #4 C71 1 1 64 63 0 -27.803 0.000 0.000 0.000 0.000
C5 N6 #7 C7 #8 C71 1 34 1 63 0 22.730 0.171 0.000 0.000 0.250
C5 N6 #7 C7 #8 C8 1 34 1 41 0 141.575 0.178 0.000 0.000 0.250
C5 N6 #7 C7 #8 H71 1 34 1 5 0 -98.421 0.176 0.000 0.000 0.247
N6 C5 #6 C4 #5 H41 34 1 1 5 0 -69.433 0.020 0.692 -0.530 0.278
N6 C5 #6 C4 #5 H45 34 1 1 5 0 172.568 0.004 0.692 -0.530 0.278
N6 C7 #8 C8 #10 O81 34 1 41 32 0 -16.427 0.048 0.000 0.600 0.000
N6 C7 #8 C8 #10 O82 34 1 41 32 0 157.911 0.085 0.000 0.600 0.000
C7 N6 #7 C5 #6 H51 1 34 1 5 0 71.129 0.020 0.000 0.000 0.247
C7 N6 #7 C5 #6 H55 1 34 1 5 0 -172.595 0.009 0.000 0.000 0.247
C71 C31 #4 C3 #3 O3 63 64 64 6 0 -179.614 0.000 0.000 7.000 0.000
C71 C31 #4 C4 #5 H41 63 64 1 5 0 92.561 0.000 0.000 0.000 0.000
C71 C31 #4 C4 #5 H45 63 64 1 5 0 -148.765 0.000 0.000 0.000 0.000
C71 C7 #8 N6 #7 H61 63 1 34 36 0 -97.761 0.174 0.000 0.000 0.250
C71 C7 #8 N6 #7 H65 63 1 34 36 0 156.252 0.085 0.000 0.000 0.250
C71 C7 #8 C8 #10 O81 63 1 41 32 0 101.399 0.577 0.000 0.600 0.000
C71 C7 #8 C8 #10 O82 63 1 41 32 0 -84.262 0.594 0.000 0.600 0.000
C8 C7 #8 N6 #7 H61 41 1 34 36 0 21.084 0.181 0.000 0.000 0.250
C8 C7 #8 N6 #7 H65 41 1 34 36 0 -84.903 0.092 0.000 0.000 0.250
O81 C8 #10 C7 #8 H71 32 41 1 5 0 -132.070 -0.096 0.000 0.000 -0.106
O82 C8 #10 C7 #8 H71 32 41 1 5 0 42.269 -0.021 0.000 0.000 -0.106
H41 C4 #5 C5 #6 H51 5 1 1 5 0 171.493 -0.013 0.284 -1.386 0.314
H41 C4 #5 C5 #6 H55 5 1 1 5 0 50.165 -0.564 0.284 -1.386 0.314
H45 C4 #5 C5 #6 H51 5 1 1 5 0 53.494 -0.660 0.284 -1.386 0.314
H45 C4 #5 C5 #6 H55 5 1 1 5 0 -67.834 -0.980 0.284 -1.386 0.314
H51 C5 #6 N6 #7 H61 5 1 34 36 0 -176.086 0.003 0.000 0.000 0.259
H51 C5 #6 N6 #7 H65 5 1 34 36 0 -58.957 0.000 0.000 0.000 0.259
H55 C5 #6 N6 #7 H61 5 1 34 36 0 -59.810 0.000 0.000 0.000 0.259
H55 C5 #6 N6 #7 H65 5 1 34 36 0 57.319 0.001 0.000 0.000 0.259
H61 N6 #7 C7 #8 H71 36 34 1 5 0 141.088 0.188 0.000 0.000 0.259
H65 N6 #7 C7 #8 H71 36 34 1 5 0 35.101 0.095 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 0.7376
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-8.512 13.800 32.358 -18.559 -23.675 1.363
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O1 #1 3.642 -0.065 0.096 -0.160 -0.233 3.747 0.067
C4 #5 N2 #2 3.733 -0.063 0.127 -0.190 -4.882 3.914 0.070
C5 #6 O1 #1 4.105 -0.053 0.020 -0.073 -0.768 3.747 0.067
C5 #6 C3 #3 3.807 -0.051 0.157 -0.207 11.394 4.075 0.067
N6 #7 O1 #1 3.766 -0.069 0.059 -0.128 1.129 3.717 0.070
N6 #7 C3 #3 4.212 -0.064 0.042 -0.106 -24.763 4.055 0.068
N6 #7 C31 #4 2.859 2.216 3.512 -1.296 14.037 4.055 0.068
C7 #8 N2 #2 3.641 -0.050 0.174 -0.224 -15.952 3.914 0.070
C7 #8 C3 #3 3.623 0.000 0.286 -0.286 13.724 4.075 0.067
C7 #8 C4 #5 3.061 0.640 1.334 -0.694 8.361 3.938 0.068
C71 #9 C5 #6 2.802 2.842 4.333 -1.491 -1.757 4.075 0.067
C8 #10 O1 #1 3.131 0.195 0.639 -0.444 -1.355 3.776 0.066
C8 #10 N2 #2 4.350 -0.053 0.019 -0.073 -28.017 3.938 0.070
C8 #10 C3 #3 4.493 -0.053 0.020 -0.073 23.232 4.095 0.067
C8 #10 C31 #4 3.579 0.032 0.353 -0.322 -11.253 4.095 0.067
C8 #10 C4 #5 4.075 -0.065 0.047 -0.112 13.200 3.961 0.068
C8 #10 C5 #6 3.802 -0.063 0.114 -0.177 29.467 3.961 0.068
O81 #11 O1 #1 4.090 -0.048 0.012 -0.061 1.379 3.559 0.076
O81 #11 C31 #4 3.923 -0.064 0.071 -0.136 13.615 3.955 0.064
O81 #11 C4 #5 4.013 -0.062 0.034 -0.096 -13.313 3.795 0.069
O81 #11 C5 #6 3.720 -0.068 0.089 -0.157 -39.876 3.795 0.069
O81 #11 N6 #7 2.482 4.698 6.816 -2.118 80.195 3.767 0.072
O81 #11 C71 #9 3.206 0.303 0.806 -0.503 2.754 3.955 0.064
O82 #12 O1 #1 3.290 -0.050 0.204 -0.253 1.709 3.559 0.076
O82 #12 C31 #4 4.403 -0.048 0.016 -0.064 12.148 3.955 0.064
O82 #12 N6 #7 3.653 -0.070 0.106 -0.176 54.834 3.767 0.072
O82 #12 C71 #9 3.154 0.404 0.963 -0.559 2.798 3.955 0.064
O3 #13 O1 #1 3.428 -0.074 0.109 -0.183 0.700 3.526 0.076
O3 #13 C4 #5 3.302 0.028 0.351 -0.322 -6.886 3.771 0.068
O3 #13 C71 #9 3.485 0.007 0.284 -0.277 1.443 3.936 0.063
H41 #14 C3 #3 3.173 0.059 0.216 -0.157 0.000 3.793 0.025
H41 #14 N6 #7 2.844 0.184 0.441 -0.257 0.000 3.563 0.030
H41 #14 C7 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #14 C71 #9 3.019 0.159 0.375 -0.216 0.000 3.793 0.025
H45 #15 C3 #3 2.907 0.285 0.561 -0.276 0.000 3.793 0.025
H45 #15 N6 #7 3.447 -0.029 0.045 -0.074 0.000 3.563 0.030
H45 #15 C71 #9 3.341 0.006 0.118 -0.112 0.000 3.793 0.025
H45 #15 O3 #13 3.139 -0.030 0.073 -0.103 0.000 3.325 0.035
H51 #16 C3 #3 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025
H51 #16 C31 #4 2.807 0.455 0.801 -0.345 0.000 3.793 0.025
H51 #16 C7 #8 2.921 0.129 0.347 -0.218 0.000 3.599 0.028
H51 #16 C71 #9 3.050 0.133 0.336 -0.202 0.000 3.793 0.025
H51 #16 H41 #14 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H51 #16 H45 #15 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H55 #17 C31 #4 3.420 -0.007 0.089 -0.096 0.000 3.793 0.025
H55 #17 C7 #8 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028
H55 #17 C71 #9 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025
H55 #17 H41 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H55 #17 H45 #15 2.570 0.017 0.128 -0.111 0.000 2.970 0.022
H61 #18 C31 #4 3.204 -0.026 0.067 -0.093 -8.313 3.403 0.031
H61 #18 C4 #5 2.789 0.049 0.237 -0.188 7.146 3.276 0.033
H61 #18 C71 #9 2.872 0.060 0.248 -0.189 -1.534 3.403 0.031
H61 #18 C8 #10 2.260 1.453 2.204 -0.751 43.954 3.299 0.033
H61 #18 O81 #11 1.721 0.771 1.181 -0.410 -75.958 2.494 0.019
H61 #18 H41 #14 2.697 -0.020 0.033 -0.053 0.000 2.792 0.021
H61 #18 H55 #17 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H65 #19 C4 #5 3.441 -0.030 0.017 -0.048 5.810 3.276 0.033
H65 #19 C71 #9 3.314 -0.031 0.044 -0.074 -1.333 3.403 0.031
H65 #19 C8 #10 2.897 0.011 0.164 -0.153 34.459 3.299 0.033
H65 #19 H51 #16 2.442 0.010 0.111 -0.101 0.000 2.792 0.021
H65 #19 H55 #17 2.441 0.010 0.111 -0.101 0.000 2.792 0.021
H71 #20 O1 #1 2.792 0.054 0.260 -0.206 0.000 3.280 0.036
H71 #20 C31 #4 3.290 0.018 0.142 -0.124 0.000 3.793 0.025
H71 #20 C4 #5 3.822 -0.025 0.013 -0.038 0.000 3.599 0.028
H71 #20 C5 #6 3.138 0.015 0.152 -0.137 0.000 3.599 0.028
H71 #20 O81 #11 3.145 -0.026 0.082 -0.108 0.000 3.368 0.034
H71 #20 O82 #12 2.686 0.216 0.515 -0.299 0.000 3.368 0.034
H71 #20 H51 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H71 #20 H61 #18 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021
H71 #20 H65 #19 2.270 0.093 0.255 -0.162 0.000 2.792 0.021
H3 #21 C31 #4 2.576 0.432 0.812 -0.380 -7.725 3.403 0.031
H3 #21 C4 #5 2.954 -0.010 0.120 -0.130 9.004 3.276 0.033
H3 #21 H45 #15 2.586 -0.014 0.055 -0.070 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DECKUR
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 C2 #2 2 C3 #3 2 C4 #4 3
N5 #5 10 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C9_ #10 1 C11 #11 3 O12 #12 7
N13 #13 10 O17 #14 7 C18 #15 1 H2 #16 5
H61 #17 5 H62 #18 5 H71 #19 5 H72 #20 5
H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5
H92_ #25 5 H131 #26 28 H132 #27 28 H181 #28 5
H182 #29 5 H183 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C C2 #2 C=C C3 #3 C=C C4 #4 C=ON
N5 #5 NC=O C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C9_ #10 CR C11 #11 C=ON O12 #12 O=CN
N13 #13 NC=O O17 #14 O=CN C18 #15 CR H2 #16 HC
H61 #17 HC H62 #18 HC H71 #19 HC H72 #20 HC
H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC
H92_ #25 HC H131 #26 HNCO H132 #27 HNCO H181 #28 HC
H182 #29 HC H183 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.838 C2 #2 -0.050 C3 #3 0.029 C4 #4 0.616
N5 #5 -0.660 C6 #6 0.300 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C9_ #10 0.669 C11 #11 0.616 O12 #12 -0.570
N13 #13 -0.800 O17 #14 -0.570 C18 #15 0.369 H2 #16 0.150
H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000
H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000
H92_ #25 0.000 H131 #26 0.370 H132 #27 0.370 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C9_ #10 0.000 C11 #11 0.000 O12 #12 0.000
N13 #13 0.000 O17 #14 0.000 C18 #15 0.000 H2 #16 0.000
H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000
H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000
H92_ #25 0.000 H131 #26 0.000 H132 #27 0.000 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -59.58237
Bond Stretching 1.88338
Angle Bending 6.55640
Out-of-Plane Bending -0.88729
Stretch-Bend 0.41607
Bond Torsion
Rotatable Bonds 1.64892
Ring Bonds -3.61219
Total Torsion -1.96327
Nonbonded
vdW Repulsion 61.49251
vdW Attraction -33.98885
Net vdW 27.50366
Electrostatic -93.09131
RMS gradient = 1.81E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 40 2 0 1.381 1.370 0.011 0.055 6.110
N1 #1 C9_ #10 40 1 0 1.456 1.446 0.010 0.035 4.922
N1 #1 C18 #15 40 1 0 1.460 1.446 0.014 0.063 4.922
C2 #2 C3 #3 2 2 0 1.339 1.333 0.006 0.022 9.505
C2 #2 H2 #16 2 5 0 1.089 1.083 0.006 0.013 5.170
C3 #3 C4 #4 2 3 1 1.487 1.468 0.019 0.114 4.565
C3 #3 C11 #11 2 3 1 1.488 1.468 0.020 0.127 4.565
C4 #4 N5 #5 3 10 0 1.391 1.369 0.022 0.197 5.829
C4 #4 O17 #14 3 7 0 1.234 1.222 0.012 0.123 12.950
N5 #5 C6 #6 10 1 0 1.457 1.436 0.021 0.136 4.664
N5 #5 C9_ #10 10 1 0 1.454 1.436 0.018 0.102 4.664
C6 #6 C7 #7 1 1 0 1.530 1.508 0.022 0.144 4.258
C6 #6 H61 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #7 C8 #8 1 1 0 1.533 1.508 0.025 0.180 4.258
C7 #7 H71 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 H72 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #8 C9 #9 1 1 0 1.534 1.508 0.026 0.202 4.258
C8 #8 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #8 H82 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 C9_ #10 1 1 0 1.536 1.508 0.028 0.233 4.258
C9 #9 H91 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C9 #9 H92 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C9_ #10 H92_ #25 1 5 0 1.098 1.093 0.005 0.009 4.766
C11 #11 O12 #12 3 7 0 1.228 1.222 0.006 0.028 12.950
C11 #11 N13 #13 3 10 0 1.359 1.369 -0.010 0.040 5.829
N13 #13 H131 #26 10 28 0 1.009 1.015 -0.006 0.016 6.663
N13 #13 H132 #27 10 28 0 1.019 1.015 0.004 0.006 6.663
C18 #15 H181 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C18 #15 H182 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #15 H183 #30 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.8834
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9_ 2 40 1 0 120.172 118.873 1.299 0.037 0.998
C2 N1 #1 C18 2 40 1 0 121.327 118.873 2.454 0.130 0.998
C9_ N1 #1 C18 1 40 1 0 116.658 113.703 2.955 0.199 1.064
N1 C2 #2 C3 40 2 2 0 124.544 126.830 -2.286 0.090 0.773
N1 C2 #2 H2 40 2 5 0 114.403 112.322 2.081 0.053 0.568
C3 C2 #2 H2 2 2 5 0 121.052 121.004 0.048 0.000 0.535
C2 C3 #3 C4 2 2 3 1 116.780 111.297 5.483 0.345 0.545
C2 C3 #3 C11 2 2 3 1 118.371 111.297 7.074 0.568 0.545
C4 C3 #3 C11 3 2 3 2 124.841 120.370 4.471 0.362 0.853
C3 C4 #4 N5 2 3 10 1 117.733 111.721 6.012 0.791 1.042
C3 C4 #4 O17 2 3 7 1 119.960 122.623 -2.663 0.148 0.936
N5 C4 #4 O17 10 3 7 0 122.296 127.152 -4.856 0.485 0.907
C4 N5 #5 C6 3 10 1 0 117.989 119.600 -1.611 0.047 0.821
C4 N5 #5 C9_ 3 10 1 0 121.838 119.600 2.238 0.089 0.821
C6 N5 #5 C9_ 1 10 1 0 113.689 117.909 -4.220 0.449 1.117
N5 C6 #6 C7 10 1 1 0 109.834 109.960 -0.126 0.000 1.050
N5 C6 #6 H61 10 1 5 0 110.899 107.646 3.253 0.168 0.740
N5 C6 #6 H62 10 1 5 0 108.016 107.646 0.370 0.002 0.740
C7 C6 #6 H61 1 1 5 0 110.162 110.549 -0.387 0.002 0.636
C7 C6 #6 H62 1 1 5 0 110.514 110.549 -0.035 0.000 0.636
H61 C6 #6 H62 5 1 5 0 107.367 108.836 -1.469 0.025 0.516
C6 C7 #7 C8 1 1 1 0 111.190 109.608 1.582 0.046 0.851
C6 C7 #7 H71 1 1 5 0 109.518 110.549 -1.031 0.015 0.636
C6 C7 #7 H72 1 1 5 0 109.991 110.549 -0.558 0.004 0.636
C8 C7 #7 H71 1 1 5 0 108.899 110.549 -1.650 0.038 0.636
C8 C7 #7 H72 1 1 5 0 109.920 110.549 -0.629 0.006 0.636
H71 C7 #7 H72 5 1 5 0 107.230 108.836 -1.606 0.030 0.516
C7 C8 #8 C9 1 1 1 0 111.853 109.608 2.245 0.093 0.851
C7 C8 #8 H81 1 1 5 0 109.845 110.549 -0.704 0.007 0.636
C7 C8 #8 H82 1 1 5 0 109.105 110.549 -1.444 0.029 0.636
C9 C8 #8 H81 1 1 5 0 109.835 110.549 -0.714 0.007 0.636
C9 C8 #8 H82 1 1 5 0 109.093 110.549 -1.456 0.030 0.636
H81 C8 #8 H82 5 1 5 0 106.983 108.836 -1.853 0.039 0.516
C8 C9 #9 C9_ 1 1 1 0 110.423 109.608 0.815 0.012 0.851
C8 C9 #9 H91 1 1 5 0 109.038 110.549 -1.511 0.032 0.636
C8 C9 #9 H92 1 1 5 0 109.406 110.549 -1.143 0.018 0.636
C9_ C9 #9 H91 1 1 5 0 110.396 110.549 -0.153 0.000 0.636
C9_ C9 #9 H92 1 1 5 0 110.718 110.549 0.169 0.000 0.636
H91 C9 #9 H92 5 1 5 0 106.776 108.836 -2.060 0.049 0.516
N1 C9_ #10 N5 40 1 10 0 110.195 108.536 1.659 0.075 1.264
N1 C9_ #10 C9 40 1 1 0 112.009 108.678 3.331 0.268 1.130
N1 C9_ #10 H92_ 40 1 5 0 108.796 109.870 -1.074 0.018 0.719
N5 C9_ #10 C9 10 1 1 0 109.426 109.960 -0.534 0.007 1.050
N5 C9_ #10 H92_ 10 1 5 0 106.684 107.646 -0.962 0.015 0.740
C9 C9_ #10 H92_ 1 1 5 0 109.584 110.549 -0.965 0.013 0.636
C3 C11 #11 O12 2 3 7 1 123.199 122.623 0.576 0.007 0.936
C3 C11 #11 N13 2 3 10 1 116.456 111.721 4.735 0.495 1.042
O12 C11 #11 N13 7 3 10 0 120.345 127.152 -6.807 0.965 0.907
C11 N13 #13 H131 3 10 28 0 119.192 120.277 -1.085 0.015 0.575
C11 N13 #13 H132 3 10 28 0 121.281 120.277 1.004 0.013 0.575
H131 N13 #13 H132 28 10 28 0 119.526 115.630 3.896 0.141 0.435
N1 C18 #15 H181 40 1 5 0 111.345 109.870 1.475 0.034 0.719
N1 C18 #15 H182 40 1 5 0 110.371 109.870 0.501 0.004 0.719
N1 C18 #15 H183 40 1 5 0 110.712 109.870 0.842 0.011 0.719
H181 C18 #15 H182 5 1 5 0 108.486 108.836 -0.350 0.001 0.516
H181 C18 #15 H183 5 1 5 0 107.347 108.836 -1.489 0.025 0.516
H182 C18 #15 H183 5 1 5 0 108.471 108.836 -0.365 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 6.5564
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9_ 2 40 1 0 120.172 1.299 0.011 0.011 0.300
C9_ N1 #1 C2 1 40 2 0 120.172 1.299 0.010 0.010 0.300
C2 N1 #1 C18 2 40 1 0 121.327 2.454 0.011 0.021 0.300
C18 N1 #1 C2 1 40 2 0 121.327 2.454 0.014 0.025 0.300
C9_ N1 #1 C18 1 40 1 0 116.658 2.955 0.010 0.022 0.300
C18 N1 #1 C9_ 1 40 1 0 116.658 2.955 0.014 0.030 0.300
N1 C2 #2 C3 40 2 2 0 124.544 -2.286 0.011 -0.025 0.390
C3 C2 #2 N1 2 2 40 0 124.544 -2.286 0.006 -0.009 0.289
N1 C2 #2 H2 40 2 5 0 114.403 2.081 0.011 0.027 0.463
H2 C2 #2 N1 5 2 40 0 114.403 2.081 0.006 0.002 0.070
C3 C2 #2 H2 2 2 5 0 121.052 0.048 0.006 0.000 0.207
H2 C2 #2 C3 5 2 2 0 121.052 0.048 0.006 0.000 0.157
C2 C3 #3 C4 2 2 3 2 116.780 5.483 0.006 0.012 0.155
C4 C3 #3 C2 3 2 2 2 116.780 5.483 0.019 0.029 0.112
C2 C3 #3 C11 2 2 3 2 118.371 7.074 0.006 0.016 0.155
C11 C3 #3 C2 3 2 2 2 118.371 7.074 0.020 0.040 0.112
C4 C3 #3 C11 3 2 3 3 124.841 4.471 0.019 0.064 0.300
C11 C3 #3 C4 3 2 3 3 124.841 4.471 0.020 0.068 0.300
C3 C4 #4 N5 2 3 10 1 117.733 6.012 0.019 0.086 0.298
N5 C4 #4 C3 10 3 2 1 117.733 6.012 0.022 0.201 0.600
C3 C4 #4 O17 2 3 7 1 119.960 -2.663 0.019 -0.027 0.214
O17 C4 #4 C3 7 3 2 1 119.960 -2.663 0.012 -0.062 0.794
N5 C4 #4 O17 10 3 7 0 122.296 -4.856 0.022 -0.096 0.353
O17 C4 #4 N5 7 3 10 0 122.296 -4.856 0.012 -0.110 0.771
C4 N5 #5 C6 3 10 1 0 117.989 -1.611 0.022 -0.031 0.340
C6 N5 #5 C4 1 10 3 0 117.989 -1.611 0.021 0.002 -0.021
C4 N5 #5 C9_ 3 10 1 0 121.838 2.238 0.022 0.042 0.340
C9_ N5 #5 C4 1 10 3 0 121.838 2.238 0.018 -0.002 -0.021
C6 N5 #5 C9_ 1 10 1 0 113.689 -4.220 0.021 -0.014 0.063
C9_ N5 #5 C6 1 10 1 0 113.689 -4.220 0.018 -0.012 0.063
N5 C6 #6 C7 10 1 1 0 109.834 -0.126 0.021 -0.002 0.338
C7 C6 #6 N5 1 1 10 0 109.834 -0.126 0.022 -0.001 0.187
N5 C6 #6 H61 10 1 5 0 110.899 3.253 0.021 0.044 0.261
H61 C6 #6 N5 5 1 10 0 110.899 3.253 0.002 0.001 0.043
N5 C6 #6 H62 10 1 5 0 108.016 0.370 0.021 0.005 0.261
H62 C6 #6 N5 5 1 10 0 108.016 0.370 0.003 0.000 0.043
C7 C6 #6 H61 1 1 5 0 110.162 -0.387 0.022 -0.005 0.227
H61 C6 #6 C7 5 1 1 0 110.162 -0.387 0.002 0.000 0.070
C7 C6 #6 H62 1 1 5 0 110.514 -0.035 0.022 0.000 0.227
H62 C6 #6 C7 5 1 1 0 110.514 -0.035 0.003 0.000 0.070
H61 C6 #6 H62 5 1 5 0 107.367 -1.469 0.002 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.367 -1.469 0.003 -0.001 0.115
C6 C7 #7 C8 1 1 1 0 111.190 1.582 0.022 0.018 0.206
C8 C7 #7 C6 1 1 1 0 111.190 1.582 0.025 0.020 0.206
C6 C7 #7 H71 1 1 5 0 109.518 -1.031 0.022 -0.013 0.227
H71 C7 #7 C6 5 1 1 0 109.518 -1.031 0.004 -0.001 0.070
C6 C7 #7 H72 1 1 5 0 109.991 -0.558 0.022 -0.007 0.227
H72 C7 #7 C6 5 1 1 0 109.991 -0.558 0.002 0.000 0.070
C8 C7 #7 H71 1 1 5 0 108.899 -1.650 0.025 -0.023 0.227
H71 C7 #7 C8 5 1 1 0 108.899 -1.650 0.004 -0.001 0.070
C8 C7 #7 H72 1 1 5 0 109.920 -0.629 0.025 -0.009 0.227
H72 C7 #7 C8 5 1 1 0 109.920 -0.629 0.002 0.000 0.070
H71 C7 #7 H72 5 1 5 0 107.230 -1.606 0.004 -0.002 0.115
H72 C7 #7 H71 5 1 5 0 107.230 -1.606 0.002 -0.001 0.115
C7 C8 #8 C9 1 1 1 0 111.853 2.245 0.025 0.029 0.206
C9 C8 #8 C7 1 1 1 0 111.853 2.245 0.026 0.031 0.206
C7 C8 #8 H81 1 1 5 0 109.845 -0.704 0.025 -0.010 0.227
H81 C8 #8 C7 5 1 1 0 109.845 -0.704 0.003 0.000 0.070
C7 C8 #8 H82 1 1 5 0 109.105 -1.444 0.025 -0.020 0.227
H82 C8 #8 C7 5 1 1 0 109.105 -1.444 0.004 -0.001 0.070
C9 C8 #8 H81 1 1 5 0 109.835 -0.714 0.026 -0.011 0.227
H81 C8 #8 C9 5 1 1 0 109.835 -0.714 0.003 0.000 0.070
C9 C8 #8 H82 1 1 5 0 109.093 -1.456 0.026 -0.022 0.227
H82 C8 #8 C9 5 1 1 0 109.093 -1.456 0.004 -0.001 0.070
H81 C8 #8 H82 5 1 5 0 106.983 -1.853 0.003 -0.001 0.115
H82 C8 #8 H81 5 1 5 0 106.983 -1.853 0.004 -0.002 0.115
C8 C9 #9 C9_ 1 1 1 0 110.423 0.815 0.026 0.011 0.206
C9_ C9 #9 C8 1 1 1 0 110.423 0.815 0.028 0.012 0.206
C8 C9 #9 H91 1 1 5 0 109.038 -1.511 0.026 -0.023 0.227
H91 C9 #9 C8 5 1 1 0 109.038 -1.511 0.005 -0.001 0.070
C8 C9 #9 H92 1 1 5 0 109.406 -1.143 0.026 -0.017 0.227
H92 C9 #9 C8 5 1 1 0 109.406 -1.143 0.003 -0.001 0.070
C9_ C9 #9 H91 1 1 5 0 110.396 -0.153 0.028 -0.002 0.227
H91 C9 #9 C9_ 5 1 1 0 110.396 -0.153 0.005 0.000 0.070
C9_ C9 #9 H92 1 1 5 0 110.718 0.169 0.028 0.003 0.227
H92 C9 #9 C9_ 5 1 1 0 110.718 0.169 0.003 0.000 0.070
H91 C9 #9 H92 5 1 5 0 106.776 -2.060 0.005 -0.003 0.115
H92 C9 #9 H91 5 1 5 0 106.776 -2.060 0.003 -0.002 0.115
N1 C9_ #10 N5 40 1 10 0 110.195 1.659 0.010 0.013 0.300
N5 C9_ #10 N1 10 1 40 0 110.195 1.659 0.018 0.022 0.300
N1 C9_ #10 C9 40 1 1 0 112.009 3.331 0.010 0.025 0.300
C9 C9_ #10 N1 1 1 40 0 112.009 3.331 0.028 0.071 0.300
N1 C9_ #10 H92_ 40 1 5 0 108.796 -1.074 0.010 -0.009 0.335
H92_ C9_ #10 N1 5 1 40 0 108.796 -1.074 0.005 0.000 0.023
N5 C9_ #10 C9 10 1 1 0 109.426 -0.534 0.018 -0.008 0.338
C9 C9_ #10 N5 1 1 10 0 109.426 -0.534 0.028 -0.007 0.187
N5 C9_ #10 H92_ 10 1 5 0 106.684 -0.962 0.018 -0.011 0.261
H92_ C9_ #10 N5 5 1 10 0 106.684 -0.962 0.005 -0.001 0.043
C9 C9_ #10 H92_ 1 1 5 0 109.584 -0.965 0.028 -0.016 0.227
H92_ C9_ #10 C9 5 1 1 0 109.584 -0.965 0.005 -0.001 0.070
C3 C11 #11 O12 2 3 7 1 123.199 0.576 0.020 0.006 0.214
O12 C11 #11 C3 7 3 2 1 123.199 0.576 0.006 0.006 0.794
C3 C11 #11 N13 2 3 10 1 116.456 4.735 0.020 0.071 0.298
N13 C11 #11 C3 10 3 2 1 116.456 4.735 -0.010 -0.069 0.600
O12 C11 #11 N13 7 3 10 0 120.345 -6.807 0.006 -0.073 0.771
N13 C11 #11 O12 10 3 7 0 120.345 -6.807 -0.010 0.059 0.353
C11 N13 #13 H131 3 10 28 0 119.192 -1.085 -0.010 0.004 0.137
H131 N13 #13 C11 28 10 3 0 119.192 -1.085 -0.006 0.001 0.066
C11 N13 #13 H132 3 10 28 0 121.281 1.004 -0.010 -0.003 0.137
H132 N13 #13 C11 28 10 3 0 121.281 1.004 0.004 0.001 0.066
H131 N13 #13 H132 28 10 28 0 119.526 3.896 -0.006 -0.005 0.081
H132 N13 #13 H131 28 10 28 0 119.526 3.896 0.004 0.003 0.081
N1 C18 #15 H181 40 1 5 0 111.345 1.475 0.014 0.017 0.335
H181 C18 #15 N1 5 1 40 0 111.345 1.475 0.002 0.000 0.023
N1 C18 #15 H182 40 1 5 0 110.371 0.501 0.014 0.006 0.335
H182 C18 #15 N1 5 1 40 0 110.371 0.501 0.002 0.000 0.023
N1 C18 #15 H183 40 1 5 0 110.712 0.842 0.014 0.010 0.335
H183 C18 #15 N1 5 1 40 0 110.712 0.842 0.003 0.000 0.023
H181 C18 #15 H182 5 1 5 0 108.486 -0.350 0.002 0.000 0.115
H182 C18 #15 H181 5 1 5 0 108.486 -0.350 0.002 0.000 0.115
H181 C18 #15 H183 5 1 5 0 107.347 -1.489 0.002 -0.001 0.115
H183 C18 #15 H181 5 1 5 0 107.347 -1.489 0.003 -0.001 0.115
H182 C18 #15 H183 5 1 5 0 108.471 -0.365 0.002 0.000 0.115
H183 C18 #15 H182 5 1 5 0 108.471 -0.365 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4161
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C9_ C18 #15 2 40 1 1 13.593 -0.020 -0.005
C2 N1 C18 C9_ #10 2 40 1 1 -13.760 -0.021 -0.005
C9_ N1 C18 C2 #2 1 40 1 2 13.141 -0.019 -0.005
N1 C2 C3 H2 #16 40 2 2 5 0.404 0.000 0.012
N1 C2 H2 C3 #3 40 2 5 2 -0.365 0.000 0.012
C3 C2 H2 N1 #1 2 2 5 40 0.388 0.000 0.012
C2 C3 C4 C11 #11 2 2 3 3 0.917 0.000 0.020
C2 C3 C11 C4 #4 2 2 3 3 -0.930 0.000 0.020
C4 C3 C11 C2 #2 3 2 3 2 0.997 0.000 0.020
C3 C4 N5 O17 #14 2 3 10 7 1.016 0.003 0.116
C3 C4 O17 N5 #5 2 3 7 10 -1.038 0.003 0.116
N5 C4 O17 C3 #3 10 3 7 2 1.064 0.003 0.116
C4 N5 C6 C9_ #10 3 10 1 1 25.178 -0.278 -0.020
C4 N5 C9_ C6 #6 3 10 1 1 -26.245 -0.302 -0.020
C6 N5 C9_ C4 #4 1 10 1 3 24.220 -0.257 -0.020
C3 C11 O12 N13 #13 2 3 7 10 0.212 0.000 0.116
C3 C11 N13 O12 #12 2 3 10 7 -0.199 0.000 0.116
O12 C11 N13 C3 #3 7 3 10 2 0.206 0.000 0.116
C11 N13 H131 H132 #27 3 10 28 28 -0.270 0.000 -0.019
C11 N13 H132 H131 #26 3 10 28 28 0.276 0.000 -0.019
H131 N13 H132 C11 #11 28 10 28 3 -0.271 0.000 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8873
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 40 2 2 3 0 -1.721 0.011 0.000 12.000 0.000
N1 C2 #2 C3 #3 C11 40 2 2 3 0 179.321 0.002 0.000 12.000 0.000
N1 C9_ #10 N5 #5 C4 40 1 10 3 0 -34.273 0.389 0.000 0.000 1.000
N1 C9_ #10 N5 #5 C6 40 1 10 1 0 174.602 0.006 0.000 0.000 0.300
N1 C9_ #10 C9 #9 C8 40 1 1 1 0 178.043 0.001 0.000 0.000 0.300
N1 C9_ #10 C9 #9 H91 40 1 1 5 0 57.392 0.001 0.000 0.000 0.300
N1 C9_ #10 C9 #9 H92 40 1 1 5 0 -60.632 0.000 0.000 0.000 0.300
C2 N1 #1 C9_ #10 N5 2 40 1 10 0 29.922 0.126 0.000 0.000 0.250
C2 N1 #1 C9_ #10 C9 2 40 1 1 0 -92.145 0.139 0.000 0.000 0.250
C2 N1 #1 C9_ #10 H92_ 2 40 1 5 0 146.558 0.147 0.000 0.000 0.250
C2 N1 #1 C18 #15 H181 2 40 1 5 0 -163.297 0.045 0.000 0.000 0.250
C2 N1 #1 C18 #15 H182 2 40 1 5 0 76.156 0.042 0.000 0.000 0.250
C2 N1 #1 C18 #15 H183 2 40 1 5 0 -43.958 0.042 0.000 0.000 0.250
C2 C3 #3 C4 #4 N5 2 2 3 10 1 -1.808 0.476 0.095 1.583 0.380
C2 C3 #3 C4 #4 O17 2 2 3 7 1 179.365 0.000 0.362 1.978 0.000
C2 C3 #3 C11 #11 O12 2 2 3 7 1 -1.588 0.363 0.362 1.978 0.000
C2 C3 #3 C11 #11 N13 2 2 3 10 1 178.649 0.001 0.095 1.583 0.380
C3 C2 #2 N1 #1 C9_ 2 2 40 1 0 -13.865 0.212 0.000 3.700 0.000
C3 C2 #2 N1 #1 C18 2 2 40 1 0 -177.895 0.005 0.000 3.700 0.000
C3 C4 #4 N5 #5 C6 2 3 10 1 2 171.416 0.134 0.000 6.000 0.000
C3 C4 #4 N5 #5 C9_ 2 3 10 1 2 21.467 0.804 0.000 6.000 0.000
C3 C11 #11 N13 #13 H131 2 3 10 28 2 -179.816 0.000 -0.287 7.142 0.120
C3 C11 #11 N13 #13 H132 2 3 10 28 2 -0.132 -0.167 -0.287 7.142 0.120
C4 C3 #3 C2 #2 H2 3 2 2 5 0 177.808 0.018 0.000 12.000 0.000
C4 C3 #3 C11 #11 O12 3 2 3 7 1 179.545 0.000 0.000 2.500 0.000
C4 C3 #3 C11 #11 N13 3 2 3 10 1 -0.217 0.000 0.000 2.500 0.000
C4 N5 #5 C6 #6 C7 3 10 1 1 0 -91.523 0.705 -1.027 0.694 0.948
C4 N5 #5 C6 #6 H61 3 10 1 5 0 30.478 -1.593 -2.099 1.363 0.021
C4 N5 #5 C6 #6 H62 3 10 1 5 0 147.876 0.236 -2.099 1.363 0.021
C4 N5 #5 C9_ #10 C9 3 10 1 1 0 89.309 0.631 -1.027 0.694 0.948
C4 N5 #5 C9_ #10 H92_ 3 10 1 5 0 -152.218 0.184 -2.099 1.363 0.021
N5 C4 #4 C3 #3 C11 10 3 2 3 1 177.075 0.007 0.000 2.500 0.000
N5 C6 #6 C7 #7 C8 10 1 1 1 0 -53.629 0.008 0.000 0.000 0.300
N5 C6 #6 C7 #7 H71 10 1 1 5 0 66.769 0.013 0.000 0.000 0.427
N5 C6 #6 C7 #7 H72 10 1 1 5 0 -175.627 0.006 0.000 0.000 0.427
N5 C9_ #10 N1 #1 C18 10 1 40 1 0 -165.325 0.035 0.000 0.000 0.250
N5 C9_ #10 C9 #9 C8 10 1 1 1 0 55.538 0.004 0.000 0.000 0.300
N5 C9_ #10 C9 #9 H91 10 1 1 5 0 -65.113 0.008 0.000 0.000 0.427
N5 C9_ #10 C9 #9 H92 10 1 1 5 0 176.863 0.003 0.000 0.000 0.427
C6 N5 #5 C4 #4 O17 1 10 3 7 0 -9.787 -0.272 -0.319 6.294 -0.147
C6 N5 #5 C9_ #10 C9 1 10 1 1 0 -61.817 0.001 0.000 0.000 0.300
C6 N5 #5 C9_ #10 H92_ 1 10 1 5 0 56.656 0.006 0.000 0.000 0.779
C6 C7 #7 C8 #8 C9 1 1 1 1 0 50.791 0.512 0.103 0.681 0.332
C6 C7 #7 C8 #8 H81 1 1 1 5 0 173.026 0.002 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H82 1 1 1 5 0 -69.998 -0.110 0.639 -0.630 0.264
C7 C6 #6 N5 #5 C9_ 1 1 10 1 0 60.794 0.000 0.000 0.000 0.300
C7 C8 #8 C9 #9 C9_ 1 1 1 1 0 -51.578 0.517 0.103 0.681 0.332
C7 C8 #8 C9 #9 H91 1 1 1 5 0 69.881 -0.109 0.639 -0.630 0.264
C7 C8 #8 C9 #9 H92 1 1 1 5 0 -173.678 0.001 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H61 1 1 1 5 0 -176.068 0.001 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H62 1 1 1 5 0 65.449 -0.064 0.639 -0.630 0.264
C8 C9 #9 C9_ #10 H92_ 1 1 1 5 0 -61.115 -0.009 0.639 -0.630 0.264
C9 C8 #8 C7 #7 H71 1 1 1 5 0 -69.972 -0.110 0.639 -0.630 0.264
C9 C8 #8 C7 #7 H72 1 1 1 5 0 172.829 0.002 0.639 -0.630 0.264
C9 C9_ #10 N1 #1 C18 1 1 40 1 0 72.609 0.026 0.000 0.000 0.250
C9_ N1 #1 C2 #2 H2 1 40 2 5 0 166.579 0.199 0.000 3.700 0.000
C9_ N1 #1 C18 #15 H181 1 40 1 5 0 32.138 0.111 0.000 0.000 0.250
C9_ N1 #1 C18 #15 H182 1 40 1 5 0 -88.409 0.115 0.000 0.000 0.250
C9_ N1 #1 C18 #15 H183 1 40 1 5 0 151.478 0.115 0.000 0.000 0.250
C9_ N5 #5 C4 #4 O17 1 10 3 7 0 -159.735 0.708 -0.319 6.294 -0.147
C9_ N5 #5 C6 #6 H61 1 10 1 5 0 -177.205 0.004 0.000 0.000 0.779
C9_ N5 #5 C6 #6 H62 1 10 1 5 0 -59.807 0.000 0.000 0.000 0.779
C9_ C9 #9 C8 #8 H81 1 1 1 5 0 -173.819 0.001 0.639 -0.630 0.264
C9_ C9 #9 C8 #8 H82 1 1 1 5 0 69.217 -0.103 0.639 -0.630 0.264
C11 C3 #3 C2 #2 H2 3 2 2 5 0 -1.150 0.005 0.000 12.000 0.000
C11 C3 #3 C4 #4 O17 3 2 3 7 1 -1.752 0.002 0.000 2.500 0.000
O12 C11 #11 N13 #13 H131 7 3 10 28 0 0.414 0.981 1.435 4.975 -0.454
O12 C11 #11 N13 #13 H132 7 3 10 28 0 -179.902 0.000 1.435 4.975 -0.454
C18 N1 #1 C2 #2 H2 1 40 2 5 0 2.549 0.007 0.000 3.700 0.000
C18 N1 #1 C9_ #10 H92_ 1 40 1 5 0 -48.689 0.021 0.000 0.000 0.250
H61 C6 #6 C7 #7 H71 5 1 1 5 0 -55.671 -0.719 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H72 5 1 1 5 0 61.934 -0.870 0.284 -1.386 0.314
H62 C6 #6 C7 #7 H71 5 1 1 5 0 -174.153 -0.006 0.284 -1.386 0.314
H62 C6 #6 C7 #7 H72 5 1 1 5 0 -56.548 -0.742 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H81 5 1 1 5 0 52.263 -0.625 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H82 5 1 1 5 0 169.239 -0.022 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H81 5 1 1 5 0 -64.936 -0.930 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H82 5 1 1 5 0 52.040 -0.619 0.284 -1.386 0.314
H81 C8 #8 C9 #9 H91 5 1 1 5 0 -52.359 -0.628 0.284 -1.386 0.314
H81 C8 #8 C9 #9 H92 5 1 1 5 0 64.081 -0.914 0.284 -1.386 0.314
H82 C8 #8 C9 #9 H91 5 1 1 5 0 -169.323 -0.021 0.284 -1.386 0.314
H82 C8 #8 C9 #9 H92 5 1 1 5 0 -52.883 -0.643 0.284 -1.386 0.314
H91 C9 #9 C9_ #10 H92_ 5 1 1 5 0 178.235 -0.001 0.284 -1.386 0.314
H92 C9 #9 C9_ #10 H92_ 5 1 1 5 0 60.210 -0.831 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.9633
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-63.939 27.504 61.493 -33.989 -93.091 1.649
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.799 2.087 3.353 -1.267 -45.113 3.938 0.070
N5 #5 C2 #2 2.738 3.490 5.198 -1.708 2.949 4.055 0.068
C6 #6 N1 #1 3.706 -0.060 0.139 -0.200 -16.679 3.914 0.070
C6 #6 C2 #2 4.184 -0.065 0.047 -0.112 -1.177 4.075 0.067
C6 #6 C3 #3 3.793 -0.048 0.164 -0.212 0.560 4.075 0.067
C7 #7 N1 #1 4.275 -0.056 0.022 -0.078 0.000 3.914 0.070
C7 #7 C3 #3 4.470 -0.053 0.020 -0.073 0.000 4.075 0.067
C7 #7 C4 #4 3.253 0.246 0.733 -0.487 0.000 3.961 0.068
C8 #8 N1 #1 3.824 -0.069 0.094 -0.163 0.000 3.914 0.070
C8 #8 C2 #2 4.635 -0.045 0.012 -0.057 0.000 4.075 0.067
C8 #8 C4 #4 3.865 -0.066 0.093 -0.159 0.000 3.961 0.068
C8 #8 N5 #5 2.872 1.440 2.476 -1.036 0.000 3.914 0.070
C9 #9 C2 #2 3.319 0.286 0.790 -0.505 0.000 4.075 0.067
C9 #9 C3 #3 3.684 -0.022 0.234 -0.257 0.000 4.075 0.067
C9 #9 C4 #4 3.277 0.211 0.676 -0.465 0.000 3.961 0.068
C9 #9 C6 #6 2.925 1.197 2.126 -0.929 0.000 3.938 0.068
C9_ #10 C3 #3 2.890 2.034 3.258 -1.224 1.632 4.075 0.067
C9_ #10 C7 #7 2.920 1.223 2.162 -0.939 0.000 3.938 0.068
C11 #11 N1 #1 3.741 -0.061 0.134 -0.195 -33.903 3.938 0.070
C11 #11 N5 #5 3.863 -0.069 0.089 -0.158 -25.871 3.938 0.070
C11 #11 C9_ #10 4.370 -0.052 0.019 -0.071 30.951 3.961 0.068
O12 #12 N1 #1 4.180 -0.050 0.015 -0.065 37.504 3.717 0.070
O12 #12 C2 #2 2.801 1.696 2.758 -1.062 2.490 3.916 0.061
O12 #12 C4 #4 3.756 -0.066 0.070 -0.136 -22.959 3.776 0.066
N13 #13 C2 #2 3.631 -0.010 0.268 -0.279 2.706 4.055 0.068
N13 #13 C4 #4 2.943 1.137 2.055 -0.918 -40.978 3.938 0.070
N13 #13 N5 #5 4.326 -0.054 0.018 -0.072 40.079 3.890 0.072
O17 #14 N1 #1 4.032 -0.058 0.024 -0.082 38.867 3.717 0.070
O17 #14 C2 #2 3.528 -0.017 0.223 -0.240 1.984 3.916 0.061
O17 #14 C6 #6 2.752 1.353 2.333 -0.980 -15.205 3.747 0.067
O17 #14 C7 #7 3.488 -0.049 0.164 -0.212 0.000 3.747 0.067
O17 #14 C9 #9 4.204 -0.048 0.015 -0.062 0.000 3.747 0.067
O17 #14 C9_ #10 3.601 -0.062 0.110 -0.173 -26.022 3.747 0.067
O17 #14 C11 #11 2.957 0.552 1.192 -0.640 -29.059 3.776 0.066
O17 #14 N13 #13 2.665 1.890 3.090 -1.200 55.770 3.717 0.070
C18 #15 C3 #3 3.731 -0.036 0.201 -0.236 0.700 4.075 0.067
C18 #15 C4 #4 4.258 -0.058 0.027 -0.084 17.515 3.961 0.068
C18 #15 N5 #5 3.719 -0.062 0.133 -0.195 -16.101 3.914 0.070
C18 #15 C8 #8 4.524 -0.043 0.011 -0.054 0.000 3.938 0.068
C18 #15 C9 #9 3.137 0.434 1.028 -0.594 0.000 3.938 0.068
H2 #16 C4 #4 3.423 -0.023 0.058 -0.081 6.623 3.633 0.027
H2 #16 N5 #5 3.823 -0.026 0.012 -0.037 -8.491 3.563 0.030
H2 #16 C9_ #10 3.401 -0.024 0.057 -0.081 7.245 3.599 0.028
H2 #16 C11 #11 2.635 0.651 1.089 -0.438 8.567 3.633 0.027
H2 #16 O12 #12 2.493 0.471 0.898 -0.428 -11.164 3.280 0.036
H2 #16 C18 #15 2.603 0.686 1.142 -0.456 5.197 3.599 0.028
H61 #17 C3 #3 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025
H61 #17 C4 #4 2.577 0.841 1.346 -0.505 0.000 3.633 0.027
H61 #17 C8 #8 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H61 #17 C9_ #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H61 #17 O17 #14 2.393 0.799 1.355 -0.556 0.000 3.280 0.036
H62 #18 C4 #4 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027
H62 #18 C8 #8 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H62 #18 C9 #9 3.314 -0.017 0.079 -0.096 0.000 3.599 0.028
H62 #18 C9_ #10 2.669 0.504 0.893 -0.388 0.000 3.599 0.028
H71 #19 C4 #4 3.084 0.045 0.204 -0.159 0.000 3.633 0.027
H71 #19 N5 #5 2.747 0.317 0.638 -0.321 0.000 3.563 0.030
H71 #19 C9 #9 2.853 0.194 0.447 -0.253 0.000 3.599 0.028
H71 #19 C9_ #10 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H71 #19 O17 #14 3.097 -0.031 0.075 -0.105 0.000 3.280 0.036
H71 #19 H61 #17 2.470 0.060 0.203 -0.143 0.000 2.970 0.022
H71 #19 H62 #18 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H72 #20 N5 #5 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030
H72 #20 C9 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H72 #20 C9_ #10 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028
H72 #20 H61 #17 2.516 0.037 0.164 -0.127 0.000 2.970 0.022
H72 #20 H62 #18 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H81 #21 N5 #5 3.841 -0.025 0.011 -0.036 0.000 3.563 0.030
H81 #21 C6 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H81 #21 C9_ #10 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H81 #21 H71 #19 2.437 0.080 0.236 -0.156 0.000 2.970 0.022
H81 #21 H72 #20 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H82 #22 N5 #5 3.337 -0.023 0.068 -0.091 0.000 3.563 0.030
H82 #22 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H82 #22 C9_ #10 2.827 0.226 0.495 -0.269 0.000 3.599 0.028
H82 #22 H62 #18 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022
H82 #22 H71 #19 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #22 H72 #20 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H91 #23 N1 #1 2.731 0.344 0.677 -0.333 0.000 3.563 0.030
H91 #23 C2 #2 3.128 0.082 0.254 -0.172 0.000 3.793 0.025
H91 #23 C3 #3 3.322 0.010 0.126 -0.116 0.000 3.793 0.025
H91 #23 C4 #4 3.109 0.034 0.186 -0.151 0.000 3.633 0.027
H91 #23 N5 #5 2.743 0.324 0.648 -0.324 0.000 3.563 0.030
H91 #23 C6 #6 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028
H91 #23 C7 #7 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H91 #23 C18 #15 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H91 #23 H71 #19 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H91 #23 H81 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H91 #23 H82 #22 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H92 #24 N1 #1 2.760 0.296 0.608 -0.312 0.000 3.563 0.030
H92 #24 C2 #2 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025
H92 #24 N5 #5 3.396 -0.027 0.055 -0.081 0.000 3.563 0.030
H92 #24 C7 #7 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H92 #24 C18 #15 2.868 0.178 0.423 -0.245 0.000 3.599 0.028
H92 #24 H81 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022
H92 #24 H82 #22 2.438 0.079 0.234 -0.155 0.000 2.970 0.022
H92_ #25 C2 #2 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H92_ #25 C3 #3 3.813 -0.025 0.023 -0.047 0.000 3.793 0.025
H92_ #25 C4 #4 3.312 -0.013 0.088 -0.100 0.000 3.633 0.027
H92_ #25 C6 #6 2.624 0.624 1.057 -0.433 0.000 3.599 0.028
H92_ #25 C7 #7 3.245 -0.008 0.102 -0.110 0.000 3.599 0.028
H92_ #25 C8 #8 2.767 0.312 0.621 -0.309 0.000 3.599 0.028
H92_ #25 C18 #15 2.658 0.532 0.931 -0.399 0.000 3.599 0.028
H92_ #25 H62 #18 2.382 0.123 0.304 -0.181 0.000 2.970 0.022
H92_ #25 H82 #22 2.627 0.003 0.099 -0.096 0.000 2.970 0.022
H92_ #25 H91 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H92_ #25 H92 #24 2.514 0.038 0.165 -0.127 0.000 2.970 0.022
H131 #26 C3 #3 3.350 -0.031 0.038 -0.069 0.781 3.403 0.031
H131 #26 O12 #12 2.478 -0.019 0.016 -0.035 -20.777 2.443 0.019
H132 #27 C3 #3 2.593 0.395 0.760 -0.365 1.004 3.403 0.031
H132 #27 C4 #4 2.548 0.339 0.688 -0.349 29.111 3.299 0.033
H132 #27 O17 #14 1.893 0.188 0.387 -0.199 -36.048 2.443 0.019
H181 #28 C2 #2 3.373 0.000 0.106 -0.106 0.000 3.793 0.025
H181 #28 C9 #9 3.261 -0.011 0.096 -0.107 0.000 3.599 0.028
H181 #28 C9_ #10 2.606 0.676 1.128 -0.452 0.000 3.599 0.028
H181 #28 H92 #24 2.858 -0.020 0.035 -0.056 0.000 2.970 0.022
H181 #28 H92_ #25 2.327 0.180 0.390 -0.210 0.000 2.970 0.022
H182 #29 C2 #2 2.901 0.294 0.573 -0.279 0.000 3.793 0.025
H182 #29 C9 #9 3.106 0.025 0.172 -0.146 0.000 3.599 0.028
H182 #29 C9_ #10 2.982 0.084 0.275 -0.191 0.000 3.599 0.028
H182 #29 H2 #16 2.870 -0.021 0.033 -0.054 0.000 2.970 0.022
H182 #29 H92 #24 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H183 #30 C2 #2 2.698 0.727 1.170 -0.443 0.000 3.793 0.025
H183 #30 C3 #3 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
H183 #30 C9_ #10 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H183 #30 H2 #16 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DECRIM
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 10 9
EXOCYCLIC MULT BOND 5 6
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 N1 #2 81 N3 #3 55 C1 #4 80
C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 64 C8 #11 1 C10 #12 1
C11 #13 1 H3 #14 5 H4 #15 5 H5 #16 5
H101 #17 5 H102 #18 5 H112 #19 5 H1 #20 5
H2 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR N1 #2 NIM+ N3 #3 NCN+ C1 #4 CIM+
C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 C5B C8 #11 CR C10 #12 CR
C11 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC
H101 #17 HC H102 #18 HC H112 #19 HC H1 #20 HC
H2 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.333 N1 #2 -0.747 N3 #3 -0.811 C1 #4 0.925
C2 #5 0.140 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C7 #10 0.333 C8 #11 0.514 C10 #12 0.489
C11 #13 0.489 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.150
H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.500 N3 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C10 #12 0.000
C11 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.000
H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -36.93866
Bond Stretching 1.49721
Angle Bending 5.76794
Out-of-Plane Bending 0.03343
Stretch-Bend -0.26826
Bond Torsion
Rotatable Bonds 0.69688
Ring Bonds 0.25543
Total Torsion 0.95231
Nonbonded
vdW Repulsion 45.54294
vdW Attraction -24.12297
Net vdW 21.41997
Electrostatic -66.34126
RMS gradient = 1.48E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 59 80 0 1.344 1.332 0.012 0.073 7.064
O1 #1 C2 #5 59 63 0 1.364 1.360 0.004 0.007 5.787
N1 #2 C1 #4 81 80 0 1.340 1.335 0.005 0.016 8.237
N1 #2 C7 #10 81 64 0 1.383 1.381 0.002 0.002 5.824
N1 #2 C8 #11 81 1 0 1.442 1.441 0.001 0.001 4.512
N3 #3 C1 #4 55 80 0 1.332 1.324 0.008 0.031 7.500
N3 #3 C10 #12 55 1 0 1.461 1.454 0.007 0.017 4.646
N3 #3 C11 #13 55 1 0 1.477 1.454 0.023 0.164 4.646
C2 #5 C3 #6 63 37 0 1.387 1.372 0.015 0.101 6.095
C2 #5 C7 #10 63 64 0 1.381 1.377 0.004 0.007 7.118
C3 #6 C4 #7 37 37 0 1.400 1.374 0.026 0.259 5.573
C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #7 C5 #8 37 37 0 1.402 1.374 0.028 0.305 5.573
C4 #7 H4 #15 37 5 0 1.091 1.084 0.007 0.016 5.306
C5 #8 C6 #9 37 37 0 1.405 1.374 0.031 0.359 5.573
C5 #8 H5 #16 37 5 0 1.090 1.084 0.006 0.015 5.306
C6 #9 C7 #10 37 64 0 1.396 1.379 0.017 0.123 6.161
C6 #9 H1 #20 37 5 0 1.084 1.084 0.000 0.000 5.306
C8 #11 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #11 H9 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #11 H10 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H101 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #12 H102 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H112 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H6 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H7 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.4972
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 80 59 63 0 106.950 105.341 1.609 0.090 1.599
C1 N1 #2 C7 80 81 64 0 106.981 113.176 -6.195 1.003 1.143
C1 N1 #2 C8 80 81 1 0 130.593 126.324 4.269 0.347 0.895
C7 N1 #2 C8 64 81 1 0 122.382 119.970 2.412 0.123 0.978
C1 N3 #3 C10 80 55 1 0 123.668 121.082 2.586 0.140 0.972
C1 N3 #3 C11 80 55 1 0 118.549 121.082 -2.533 0.139 0.972
C10 N3 #3 C11 1 55 1 0 117.604 119.946 -2.342 0.116 0.951
O1 C1 #4 N1 59 80 81 0 110.814 112.030 -1.216 0.047 1.439
O1 C1 #4 N3 59 80 55 0 117.837 120.263 -2.426 0.165 1.254
N1 C1 #4 N3 81 80 55 0 131.345 127.612 3.733 0.295 0.991
O1 C2 #5 C3 59 63 37 0 127.251 124.836 2.415 0.131 1.041
O1 C2 #5 C7 59 63 64 0 108.263 110.108 -1.845 0.078 1.035
C3 C2 #5 C7 37 63 64 0 124.485 122.881 1.604 0.038 0.679
C2 C3 #6 C4 63 37 37 0 115.376 111.243 4.133 0.174 0.478
C2 C3 #6 H3 63 37 5 0 122.421 121.238 1.183 0.021 0.702
C4 C3 #6 H3 37 37 5 0 122.204 120.571 1.633 0.033 0.563
C3 C4 #7 C5 37 37 37 0 121.509 119.977 1.532 0.034 0.669
C3 C4 #7 H4 37 37 5 0 119.247 120.571 -1.324 0.022 0.563
C5 C4 #7 H4 37 37 5 0 119.244 120.571 -1.327 0.022 0.563
C4 C5 #8 C6 37 37 37 0 121.463 119.977 1.486 0.032 0.669
C4 C5 #8 H5 37 37 5 0 119.112 120.571 -1.459 0.027 0.563
C6 C5 #8 H5 37 37 5 0 119.424 120.571 -1.147 0.016 0.563
C5 C6 #9 C7 37 37 64 0 117.046 112.567 4.479 0.180 0.423
C5 C6 #9 H1 37 37 5 0 119.864 120.571 -0.707 0.006 0.563
C7 C6 #9 H1 64 37 5 0 123.089 121.446 1.643 0.031 0.523
N1 C7 #10 C2 81 64 63 0 106.878 110.895 -4.017 0.423 1.164
N1 C7 #10 C6 81 64 37 0 133.000 124.856 8.144 1.258 0.917
C2 C7 #10 C6 63 64 37 0 120.120 117.966 2.154 0.091 0.906
N1 C8 #11 H8 81 1 5 0 111.633 107.870 3.763 0.218 0.721
N1 C8 #11 H9 81 1 5 0 109.651 107.870 1.781 0.050 0.721
N1 C8 #11 H10 81 1 5 0 109.223 107.870 1.353 0.029 0.721
H8 C8 #11 H9 5 1 5 0 107.111 108.836 -1.725 0.034 0.516
H8 C8 #11 H10 5 1 5 0 109.089 108.836 0.253 0.001 0.516
H9 C8 #11 H10 5 1 5 0 110.111 108.836 1.275 0.018 0.516
N3 C10 #12 H101 55 1 5 0 110.476 108.507 1.969 0.072 0.861
N3 C10 #12 H102 55 1 5 0 109.496 108.507 0.989 0.018 0.861
N3 C10 #12 H2 55 1 5 0 110.166 108.507 1.659 0.051 0.861
H101 C10 #12 H102 5 1 5 0 108.645 108.836 -0.191 0.000 0.516
H101 C10 #12 H2 5 1 5 0 107.409 108.836 -1.427 0.023 0.516
H102 C10 #12 H2 5 1 5 0 110.618 108.836 1.782 0.035 0.516
N3 C11 #13 H112 55 1 5 0 109.223 108.507 0.716 0.010 0.861
N3 C11 #13 H6 55 1 5 0 110.367 108.507 1.860 0.064 0.861
N3 C11 #13 H7 55 1 5 0 109.842 108.507 1.335 0.033 0.861
H112 C11 #13 H6 5 1 5 0 109.264 108.836 0.428 0.002 0.516
H112 C11 #13 H7 5 1 5 0 110.152 108.836 1.316 0.019 0.516
H6 C11 #13 H7 5 1 5 0 107.977 108.836 -0.859 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 5.7679
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 80 59 63 0 106.950 1.609 0.012 0.015 0.300
C2 O1 #1 C1 63 59 80 0 106.950 1.609 0.004 0.005 0.300
C1 N1 #2 C7 80 81 64 0 106.981 -6.195 0.005 -0.025 0.300
C7 N1 #2 C1 64 81 80 0 106.981 -6.195 0.002 -0.009 0.300
C1 N1 #2 C8 80 81 1 0 130.593 4.269 0.005 0.017 0.300
C8 N1 #2 C1 1 81 80 0 130.593 4.269 0.001 0.004 0.300
C7 N1 #2 C8 64 81 1 0 122.382 2.412 0.002 0.004 0.300
C8 N1 #2 C7 1 81 64 0 122.382 2.412 0.001 0.002 0.300
C1 N3 #3 C10 80 55 1 0 123.668 2.586 0.008 0.015 0.300
C10 N3 #3 C1 1 55 80 0 123.668 2.586 0.007 0.014 0.300
C1 N3 #3 C11 80 55 1 0 118.549 -2.533 0.008 -0.015 0.300
C11 N3 #3 C1 1 55 80 0 118.549 -2.533 0.023 -0.043 0.300
C10 N3 #3 C11 1 55 1 0 117.604 -2.342 0.007 -0.013 0.300
C11 N3 #3 C10 1 55 1 0 117.604 -2.342 0.023 -0.040 0.300
O1 C1 #4 N1 59 80 81 0 110.814 -1.216 0.012 -0.011 0.300
N1 C1 #4 O1 81 80 59 0 110.814 -1.216 0.005 -0.005 0.300
O1 C1 #4 N3 59 80 55 0 117.837 -2.426 0.012 -0.022 0.300
N3 C1 #4 O1 55 80 59 0 117.837 -2.426 0.008 -0.014 0.300
N1 C1 #4 N3 81 80 55 0 131.345 3.733 0.005 0.015 0.300
N3 C1 #4 N1 55 80 81 0 131.345 3.733 0.008 0.022 0.300
O1 C2 #5 C3 59 63 37 0 127.251 2.415 0.004 0.007 0.300
C3 C2 #5 O1 37 63 59 0 127.251 2.415 0.015 0.028 0.300
O1 C2 #5 C7 59 63 64 0 108.263 -1.845 0.004 -0.016 0.852
C7 C2 #5 O1 64 63 59 0 108.263 -1.845 0.004 -0.006 0.332
C3 C2 #5 C7 37 63 64 0 124.485 1.604 0.015 -0.003 -0.045
C7 C2 #5 C3 64 63 37 0 124.485 1.604 0.004 0.007 0.497
C2 C3 #6 C4 63 37 37 0 115.376 4.133 0.015 -0.034 -0.215
C4 C3 #6 C2 37 37 63 0 115.376 4.133 0.026 -0.047 -0.173
C2 C3 #6 H3 63 37 5 0 122.421 1.183 0.015 0.020 0.434
H3 C3 #6 C2 5 37 63 0 122.421 1.183 0.000 0.000 0.216
C4 C3 #6 H3 37 37 5 0 122.204 1.633 0.026 0.027 0.250
H3 C3 #6 C4 5 37 37 0 122.204 1.633 0.000 0.000 0.279
C3 C4 #7 C5 37 37 37 0 121.509 1.532 0.026 -0.041 -0.411
C5 C4 #7 C3 37 37 37 0 121.509 1.532 0.028 -0.045 -0.411
C3 C4 #7 H4 37 37 5 0 119.247 -1.324 0.026 -0.022 0.250
H4 C4 #7 C3 5 37 37 0 119.247 -1.324 0.007 -0.006 0.279
C5 C4 #7 H4 37 37 5 0 119.244 -1.327 0.028 -0.024 0.250
H4 C4 #7 C5 5 37 37 0 119.244 -1.327 0.007 -0.006 0.279
C4 C5 #8 C6 37 37 37 0 121.463 1.486 0.028 -0.044 -0.411
C6 C5 #8 C4 37 37 37 0 121.463 1.486 0.031 -0.047 -0.411
C4 C5 #8 H5 37 37 5 0 119.112 -1.459 0.028 -0.026 0.250
H5 C5 #8 C4 5 37 37 0 119.112 -1.459 0.006 -0.007 0.279
C6 C5 #8 H5 37 37 5 0 119.424 -1.147 0.031 -0.022 0.250
H5 C5 #8 C6 5 37 37 0 119.424 -1.147 0.006 -0.005 0.279
C5 C6 #9 C7 37 37 64 0 117.046 4.479 0.031 -0.080 -0.229
C7 C6 #9 C5 64 37 37 0 117.046 4.479 0.017 -0.044 -0.229
C5 C6 #9 H1 37 37 5 0 119.864 -0.707 0.031 -0.014 0.250
H1 C6 #9 C5 5 37 37 0 119.864 -0.707 0.000 0.000 0.279
C7 C6 #9 H1 64 37 5 0 123.089 1.643 0.017 0.025 0.364
H1 C6 #9 C7 5 37 64 0 123.089 1.643 0.000 0.000 0.167
N1 C7 #10 C2 81 64 63 0 106.878 -4.017 0.002 -0.006 0.300
C2 C7 #10 N1 63 64 81 0 106.878 -4.017 0.004 -0.011 0.300
N1 C7 #10 C6 81 64 37 0 133.000 8.144 0.002 0.012 0.300
C6 C7 #10 N1 37 64 81 0 133.000 8.144 0.017 0.104 0.300
C2 C7 #10 C6 63 64 37 0 120.120 2.154 0.004 0.006 0.299
C6 C7 #10 C2 37 64 63 0 120.120 2.154 0.017 0.005 0.059
N1 C8 #11 H8 81 1 5 0 111.633 3.763 0.001 0.004 0.300
H8 C8 #11 N1 5 1 81 0 111.633 3.763 0.000 0.000 0.100
N1 C8 #11 H9 81 1 5 0 109.651 1.781 0.001 0.002 0.300
H9 C8 #11 N1 5 1 81 0 109.651 1.781 -0.001 0.000 0.100
N1 C8 #11 H10 81 1 5 0 109.223 1.353 0.001 0.001 0.300
H10 C8 #11 N1 5 1 81 0 109.223 1.353 0.000 0.000 0.100
H8 C8 #11 H9 5 1 5 0 107.111 -1.725 0.000 0.000 0.115
H9 C8 #11 H8 5 1 5 0 107.111 -1.725 -0.001 0.000 0.115
H8 C8 #11 H10 5 1 5 0 109.089 0.253 0.000 0.000 0.115
H10 C8 #11 H8 5 1 5 0 109.089 0.253 0.000 0.000 0.115
H9 C8 #11 H10 5 1 5 0 110.111 1.275 -0.001 0.000 0.115
H10 C8 #11 H9 5 1 5 0 110.111 1.275 0.000 0.000 0.115
N3 C10 #12 H101 55 1 5 0 110.476 1.969 0.007 0.014 0.397
H101 C10 #12 N3 5 1 55 0 110.476 1.969 0.002 0.000 0.030
N3 C10 #12 H102 55 1 5 0 109.496 0.989 0.007 0.007 0.397
H102 C10 #12 N3 5 1 55 0 109.496 0.989 0.000 0.000 0.030
N3 C10 #12 H2 55 1 5 0 110.166 1.659 0.007 0.012 0.397
H2 C10 #12 N3 5 1 55 0 110.166 1.659 0.000 0.000 0.030
H101 C10 #12 H102 5 1 5 0 108.645 -0.191 0.002 0.000 0.115
H102 C10 #12 H101 5 1 5 0 108.645 -0.191 0.000 0.000 0.115
H101 C10 #12 H2 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115
H2 C10 #12 H101 5 1 5 0 107.409 -1.427 0.000 0.000 0.115
H102 C10 #12 H2 5 1 5 0 110.618 1.782 0.000 0.000 0.115
H2 C10 #12 H102 5 1 5 0 110.618 1.782 0.000 0.000 0.115
N3 C11 #13 H112 55 1 5 0 109.223 0.716 0.023 0.016 0.397
H112 C11 #13 N3 5 1 55 0 109.223 0.716 0.001 0.000 0.030
N3 C11 #13 H6 55 1 5 0 110.367 1.860 0.023 0.042 0.397
H6 C11 #13 N3 5 1 55 0 110.367 1.860 0.001 0.000 0.030
N3 C11 #13 H7 55 1 5 0 109.842 1.335 0.023 0.030 0.397
H7 C11 #13 N3 5 1 55 0 109.842 1.335 0.001 0.000 0.030
H112 C11 #13 H6 5 1 5 0 109.264 0.428 0.001 0.000 0.115
H6 C11 #13 H112 5 1 5 0 109.264 0.428 0.001 0.000 0.115
H112 C11 #13 H7 5 1 5 0 110.152 1.316 0.001 0.000 0.115
H7 C11 #13 H112 5 1 5 0 110.152 1.316 0.001 0.001 0.115
H6 C11 #13 H7 5 1 5 0 107.977 -0.859 0.001 0.000 0.115
H7 C11 #13 H6 5 1 5 0 107.977 -0.859 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2683
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C7 C8 #11 80 81 64 1 -1.844 0.002 0.025
C1 N1 C8 C7 #10 80 81 1 64 2.323 0.003 0.025
C7 N1 C8 C1 #4 64 81 1 80 -2.089 0.002 0.025
C1 N3 C10 C11 #13 80 55 1 1 4.383 0.008 0.020
C1 N3 C11 C10 #12 80 55 1 1 -4.152 0.008 0.020
C10 N3 C11 C1 #4 1 55 1 80 4.116 0.007 0.020
O1 C1 N1 N3 #3 59 80 81 55 0.578 0.001 0.080
O1 C1 N3 N1 #2 59 80 55 81 -0.611 0.001 0.080
N1 C1 N3 O1 #1 81 80 55 59 0.720 0.001 0.080
O1 C2 C3 C7 #10 59 63 37 64 -0.246 0.000 0.050
O1 C2 C7 C3 #6 59 63 64 37 0.206 0.000 0.050
C3 C2 C7 O1 #1 37 63 64 59 -0.238 0.000 0.050
C2 C3 C4 H3 #14 63 37 37 5 0.000 0.000 0.008
C2 C3 H3 C4 #7 63 37 5 37 0.000 0.000 0.008
C4 C3 H3 C2 #5 37 37 5 63 0.000 0.000 0.008
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H1 #20 37 37 64 5 -0.203 0.000 0.012
C5 C6 H1 C7 #10 37 37 5 64 0.208 0.000 0.012
C7 C6 H1 C5 #8 64 37 5 37 -0.215 0.000 0.012
N1 C7 C2 C6 #9 81 64 63 37 -0.359 0.000 0.040
N1 C7 C6 C2 #5 81 64 37 63 0.470 0.000 0.040
C2 C7 C6 N1 #2 63 64 37 81 -0.397 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 N1 #2 C7 59 80 81 64 0 -3.465 0.015 0.000 4.000 0.000
O1 C1 #4 N1 #2 C8 59 80 81 1 0 174.106 0.042 0.000 4.000 0.000
O1 C1 #4 N3 #3 C10 59 80 55 1 0 166.396 0.266 0.000 4.800 0.000
O1 C1 #4 N3 #3 C11 59 80 55 1 0 -8.613 0.108 0.000 4.800 0.000
O1 C2 #5 C3 #6 C4 59 63 37 37 0 179.888 0.000 0.000 7.000 0.000
O1 C2 #5 C3 #6 H3 59 63 37 5 0 -0.149 0.000 0.000 7.000 0.000
O1 C2 #5 C7 #10 N1 59 63 64 81 0 -0.330 0.000 0.000 7.000 0.000
O1 C2 #5 C7 #10 C6 59 63 64 37 0 -179.914 0.000 0.000 7.000 0.000
N1 C1 #4 O1 #1 C2 81 80 59 63 0 3.261 0.012 0.000 3.600 0.000
N1 C1 #4 N3 #3 C10 81 80 55 1 0 -12.790 0.235 0.000 4.800 0.000
N1 C1 #4 N3 #3 C11 81 80 55 1 0 172.201 0.088 0.000 4.800 0.000
N1 C7 #10 C2 #5 C3 81 64 63 37 0 179.420 0.001 0.000 7.000 0.000
N1 C7 #10 C6 #9 C5 81 64 37 37 0 -179.445 0.001 0.000 7.000 0.000
N1 C7 #10 C6 #9 H1 81 64 37 5 0 0.797 0.001 0.000 7.000 0.000
N3 C1 #4 O1 #1 C2 55 80 59 63 0 -176.086 0.017 0.000 3.600 0.000
N3 C1 #4 N1 #2 C7 55 80 81 64 0 175.765 0.022 0.000 4.000 0.000
N3 C1 #4 N1 #2 C8 55 80 81 1 0 -6.664 0.054 0.000 4.000 0.000
C1 O1 #1 C2 #5 C3 80 59 63 37 0 178.528 0.005 0.000 7.000 0.000
C1 O1 #1 C2 #5 C7 80 59 63 64 0 -1.731 0.006 0.000 7.000 0.000
C1 N1 #2 C7 #10 C2 80 81 64 63 0 2.269 0.009 0.000 6.000 0.000
C1 N1 #2 C7 #10 C6 80 81 64 37 0 -178.222 0.006 0.000 6.000 0.000
C1 N1 #2 C8 #11 H8 80 81 1 5 0 -157.121 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #11 H9 80 81 1 5 0 -38.585 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #11 H10 80 81 1 5 0 82.157 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H101 80 55 1 5 0 -158.548 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H102 80 55 1 5 0 81.834 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H2 80 55 1 5 0 -40.035 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H112 80 55 1 5 0 73.098 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H6 80 55 1 5 0 -166.759 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H7 80 55 1 5 0 -47.814 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 C5 63 37 37 37 0 -0.064 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 H4 63 37 37 5 0 179.932 0.000 0.000 7.000 0.000
C2 C7 #10 N1 #2 C8 63 64 81 1 0 -175.547 0.036 0.000 6.000 0.000
C2 C7 #10 C6 #9 C5 63 64 37 37 0 0.012 0.000 0.000 7.000 0.000
C2 C7 #10 C6 #9 H1 63 64 37 5 0 -179.746 0.000 0.000 7.000 0.000
C3 C2 #5 C7 #10 C6 37 63 64 37 0 -0.165 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.076 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000
C4 C3 #6 C2 #5 C7 37 37 63 64 0 0.187 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C7 37 37 37 64 0 0.102 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H1 37 37 37 5 0 179.869 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.973 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 179.927 0.000 0.000 7.000 0.000
C6 C7 #10 N1 #2 C8 37 64 81 1 0 3.962 0.029 0.000 6.000 0.000
C7 N1 #2 C8 #11 H8 64 81 1 5 0 20.128 0.000 0.000 0.000 0.000
C7 N1 #2 C8 #11 H9 64 81 1 5 0 138.664 0.000 0.000 0.000 0.000
C7 N1 #2 C8 #11 H10 64 81 1 5 0 -100.594 0.000 0.000 0.000 0.000
C7 C2 #5 C3 #6 H3 64 63 37 5 0 -179.851 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 64 37 37 5 0 -179.929 0.000 0.000 7.000 0.000
C10 N3 #3 C11 #13 H112 1 55 1 5 0 -102.216 0.000 0.000 0.000 0.000
C10 N3 #3 C11 #13 H6 1 55 1 5 0 17.927 0.000 0.000 0.000 0.000
C10 N3 #3 C11 #13 H7 1 55 1 5 0 136.872 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H101 1 55 1 5 0 16.505 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H102 1 55 1 5 0 -103.113 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H2 1 55 1 5 0 135.018 0.000 0.000 0.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.031 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.041 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H1 5 37 37 5 0 -0.163 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.9523
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-44.224 21.420 45.543 -24.123 -66.341 0.697
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N3 #3 3.427 0.062 0.399 -0.338 -8.134 3.975 0.064
C3 #6 N1 #2 3.561 -0.010 0.253 -0.263 7.729 3.975 0.064
C3 #6 C1 #4 3.528 0.041 0.368 -0.327 -9.657 4.055 0.066
C4 #7 O1 #1 3.666 -0.047 0.140 -0.187 3.348 3.916 0.061
C4 #7 N1 #2 4.124 -0.061 0.040 -0.101 8.915 3.975 0.064
C4 #7 C1 #4 4.488 -0.050 0.018 -0.068 -10.152 4.055 0.066
C5 #8 O1 #1 4.076 -0.057 0.036 -0.094 4.020 3.916 0.061
C5 #8 N1 #2 3.740 -0.053 0.139 -0.191 7.363 3.975 0.064
C5 #8 C1 #4 4.505 -0.049 0.017 -0.066 -10.115 4.055 0.066
C5 #8 C2 #5 2.728 4.976 7.134 -2.157 -1.883 4.193 0.068
C6 #9 O1 #1 3.544 -0.022 0.212 -0.234 3.462 3.916 0.061
C6 #9 C1 #4 3.569 0.018 0.321 -0.303 -9.550 4.055 0.066
C6 #9 C3 #6 2.867 3.067 4.641 -1.574 1.921 4.193 0.068
C7 #10 N3 #3 3.503 0.015 0.308 -0.293 -18.930 3.975 0.064
C7 #10 C4 #7 2.772 4.285 6.235 -1.950 -4.408 4.193 0.068
C8 #11 O1 #1 3.621 -0.064 0.103 -0.166 -11.612 3.747 0.067
C8 #11 N3 #3 3.162 0.208 0.673 -0.465 -32.321 3.819 0.068
C8 #11 C2 #5 3.602 0.010 0.308 -0.297 4.908 4.075 0.067
C8 #11 C5 #8 4.496 -0.051 0.018 -0.070 -5.631 4.075 0.067
C8 #11 C6 #9 3.115 0.801 1.560 -0.759 -6.068 4.075 0.067
C10 #12 O1 #1 3.657 -0.065 0.091 -0.156 -10.952 3.747 0.067
C10 #12 N1 #2 3.044 0.431 1.025 -0.594 -29.430 3.819 0.068
C10 #12 C2 #5 4.623 -0.045 0.013 -0.058 4.870 4.075 0.067
C10 #12 C7 #10 4.352 -0.058 0.028 -0.086 12.295 4.075 0.067
C10 #12 C8 #11 3.117 0.482 1.100 -0.618 26.384 3.938 0.068
C11 #13 O1 #1 2.674 1.901 3.079 -1.178 -14.905 3.747 0.067
C11 #13 N1 #2 3.718 -0.067 0.096 -0.163 -24.169 3.819 0.068
C11 #13 C2 #5 4.027 -0.066 0.077 -0.144 5.582 4.075 0.067
C11 #13 C7 #10 4.529 -0.050 0.017 -0.066 11.820 4.075 0.067
H3 #14 O1 #1 2.799 0.050 0.253 -0.203 -4.366 3.280 0.036
H3 #14 C5 #8 3.437 -0.009 0.084 -0.094 -1.607 3.793 0.025
H3 #14 C6 #9 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025
H3 #14 C7 #10 3.432 -0.009 0.086 -0.094 3.573 3.793 0.025
H4 #15 C2 #5 3.354 0.003 0.113 -0.109 1.536 3.793 0.025
H4 #15 C6 #9 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025
H4 #15 C7 #10 3.862 -0.024 0.019 -0.044 4.240 3.793 0.025
H4 #15 H3 #14 2.511 0.039 0.168 -0.129 2.188 2.970 0.022
H5 #16 C2 #5 3.818 -0.024 0.023 -0.047 1.803 3.793 0.025
H5 #16 C3 #6 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H5 #16 C7 #10 3.383 -0.002 0.102 -0.104 3.624 3.793 0.025
H5 #16 H4 #15 2.466 0.062 0.207 -0.145 2.228 2.970 0.022
H101 #17 C1 #4 3.326 -0.022 0.068 -0.090 0.000 3.563 0.029
H101 #17 C11 #13 2.566 0.810 1.310 -0.500 0.000 3.599 0.028
H102 #18 N1 #2 3.267 -0.030 0.056 -0.087 0.000 3.409 0.033
H102 #18 C1 #4 2.922 0.107 0.316 -0.209 0.000 3.563 0.029
H102 #18 C8 #11 3.025 0.060 0.234 -0.174 0.000 3.599 0.028
H102 #18 C11 #13 3.112 0.023 0.168 -0.145 0.000 3.599 0.028
H112 #19 O1 #1 2.760 0.075 0.297 -0.222 0.000 3.280 0.036
H112 #19 C1 #4 2.802 0.228 0.501 -0.274 0.000 3.563 0.029
H112 #19 C10 #12 3.103 0.027 0.174 -0.147 0.000 3.599 0.028
H112 #19 H101 #17 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022
H1 #20 N1 #2 2.933 0.034 0.208 -0.174 -9.355 3.409 0.033
H1 #20 C2 #5 3.407 -0.005 0.094 -0.099 1.513 3.793 0.025
H1 #20 C3 #6 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025
H1 #20 C4 #7 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025
H1 #20 C8 #11 2.975 0.089 0.282 -0.193 8.464 3.599 0.028
H1 #20 H5 #16 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H2 #21 N1 #2 2.901 0.049 0.237 -0.187 0.000 3.409 0.033
H2 #21 C1 #4 2.679 0.434 0.798 -0.365 0.000 3.563 0.029
H2 #21 C8 #11 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H2 #21 C11 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028
H6 #22 C1 #4 3.313 -0.021 0.072 -0.093 0.000 3.563 0.029
H6 #22 C10 #12 2.574 0.782 1.272 -0.490 0.000 3.599 0.028
H6 #22 H101 #17 2.235 0.320 0.592 -0.272 0.000 2.970 0.022
H6 #22 H102 #18 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H7 #23 O1 #1 2.547 0.346 0.719 -0.373 0.000 3.280 0.036
H7 #23 C1 #4 2.643 0.517 0.915 -0.398 0.000 3.563 0.029
H7 #23 C2 #5 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025
H7 #23 C10 #12 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028
H8 #24 C1 #4 3.370 -0.025 0.058 -0.083 0.000 3.563 0.029
H8 #24 C2 #5 3.924 -0.023 0.016 -0.039 0.000 3.793 0.025
H8 #24 C6 #9 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H8 #24 C7 #10 2.618 1.009 1.546 -0.537 0.000 3.793 0.025
H8 #24 H1 #20 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H9 #25 N3 #3 3.026 0.001 0.144 -0.142 0.000 3.409 0.033
H9 #25 C1 #4 2.766 0.277 0.575 -0.297 0.000 3.563 0.029
H9 #25 C6 #9 4.028 -0.022 0.011 -0.033 0.000 3.793 0.025
H9 #25 C7 #10 3.276 0.022 0.149 -0.128 0.000 3.793 0.025
H9 #25 C10 #12 2.742 0.353 0.680 -0.327 0.000 3.599 0.028
H9 #25 H102 #18 2.294 0.224 0.454 -0.230 0.000 2.970 0.022
H9 #25 H2 #21 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H10 #26 N3 #3 3.440 -0.033 0.029 -0.062 0.000 3.409 0.033
H10 #26 C1 #4 2.994 0.062 0.240 -0.178 0.000 3.563 0.029
H10 #26 C6 #9 3.609 -0.022 0.046 -0.068 0.000 3.793 0.025
H10 #26 C7 #10 3.056 0.129 0.329 -0.200 0.000 3.793 0.025
H10 #26 C10 #12 3.098 0.028 0.177 -0.149 0.000 3.599 0.028
H10 #26 H2 #21 2.377 0.127 0.311 -0.183 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEDCIY
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 10 11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7
N1 #5 10 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3
C8 #13 1 C9 #14 1 H2 #15 5 H6 #16 5
H1 #17 28 H91 #18 5 H92 #19 5 H93 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CN
N1 #5 NC=O C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON
C8 #13 CR C9 #14 CR H2 #15 HC H6 #16 HC
H1 #17 HNCO H91 #18 HC H92 #19 HC H93 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.290 O1 #4 -0.570
N1 #5 -0.547 C1 #6 0.177 C2 #7 -0.150 C3 #8 0.177
C4 #9 0.117 C5 #10 -0.143 C6 #11 -0.150 C7 #12 0.569
C8 #13 0.494 C9 #14 0.000 H2 #15 0.150 H6 #16 0.150
H1 #17 0.370 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 H2 #15 0.000 H6 #16 0.000
H1 #17 0.000 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.76261
Bond Stretching 2.46743
Angle Bending 13.56176
Out-of-Plane Bending 0.00329
Stretch-Bend -0.76534
Bond Torsion
Rotatable Bonds -0.18642
Ring Bonds 5.51781
Total Torsion 5.33139
Nonbonded
vdW Repulsion 39.45470
vdW Attraction -23.29631
Net vdW 16.15839
Electrostatic 6.00570
RMS gradient = 2.52E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #6 12 37 0 1.722 1.721 0.001 0.000 3.378
CL2 #2 C3 #8 12 37 0 1.717 1.721 -0.004 0.003 3.378
CL3 #3 C8 #13 12 1 0 1.782 1.773 0.009 0.017 2.974
O1 #4 C7 #12 7 3 0 1.221 1.222 -0.001 0.002 12.950
N1 #5 C4 #9 10 37 0 1.390 1.395 -0.005 0.009 5.482
N1 #5 C7 #12 10 3 0 1.392 1.369 0.023 0.216 5.829
N1 #5 H1 #17 10 28 0 1.011 1.015 -0.004 0.006 6.663
C1 #6 C2 #7 37 37 0 1.405 1.374 0.031 0.358 5.573
C1 #6 C6 #11 37 37 0 1.399 1.374 0.025 0.239 5.573
C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.167 5.573
C2 #7 H2 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C3 #8 C4 #9 37 37 0 1.385 1.374 0.011 0.044 5.573
C4 #9 C5 #10 37 37 0 1.397 1.374 0.023 0.197 5.573
C5 #10 C6 #11 37 37 0 1.387 1.374 0.013 0.068 5.573
C5 #10 C8 #13 37 1 0 1.509 1.486 0.023 0.179 4.957
C6 #11 H6 #16 37 5 0 1.087 1.084 0.003 0.002 5.306
C7 #12 C8 #13 3 1 0 1.550 1.492 0.058 0.899 4.190
C8 #13 C9 #14 1 1 0 1.521 1.508 0.013 0.047 4.258
C9 #14 H91 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #14 H92 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #14 H93 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.4674
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 N1 #5 C7 37 10 3 0 111.660 118.596 -6.936 1.131 1.023
C4 N1 #5 H1 37 10 28 0 125.134 118.227 6.907 0.625 0.628
C7 N1 #5 H1 3 10 28 0 123.204 120.277 2.927 0.106 0.575
CL1 C1 #6 C2 12 37 37 0 119.283 118.495 0.788 0.013 0.950
CL1 C1 #6 C6 12 37 37 0 119.266 118.495 0.771 0.012 0.950
C2 C1 #6 C6 37 37 37 0 121.451 119.977 1.474 0.032 0.669
C1 C2 #7 C3 37 37 37 0 119.951 119.977 -0.026 0.000 0.669
C1 C2 #7 H2 37 37 5 0 119.927 120.571 -0.644 0.005 0.563
C3 C2 #7 H2 37 37 5 0 120.121 120.571 -0.450 0.003 0.563
CL2 C3 #8 C2 12 37 37 0 120.335 118.495 1.840 0.070 0.950
CL2 C3 #8 C4 12 37 37 0 121.480 118.495 2.985 0.182 0.950
C2 C3 #8 C4 37 37 37 0 118.184 119.977 -1.793 0.048 0.669
N1 C4 #9 C3 10 37 37 0 128.207 117.918 10.289 2.208 1.025
N1 C4 #9 C5 10 37 37 0 109.737 117.918 -8.181 1.590 1.025
C3 C4 #9 C5 37 37 37 0 122.055 119.977 2.078 0.062 0.669
C4 C5 #10 C6 37 37 37 0 120.286 119.977 0.309 0.001 0.669
C4 C5 #10 C8 37 37 1 0 109.416 120.419 -11.003 2.295 0.803
C6 C5 #10 C8 37 37 1 0 130.298 120.419 9.879 1.600 0.803
C1 C6 #11 C5 37 37 37 0 118.074 119.977 -1.903 0.054 0.669
C1 C6 #11 H6 37 37 5 0 120.851 120.571 0.280 0.001 0.563
C5 C6 #11 H6 37 37 5 0 121.072 120.571 0.501 0.003 0.563
O1 C7 #12 N1 7 3 10 0 124.880 127.152 -2.272 0.104 0.907
O1 C7 #12 C8 7 3 1 0 127.869 124.410 3.459 0.240 0.938
N1 C7 #12 C8 10 3 1 0 107.247 112.735 -5.488 0.674 0.984
CL3 C8 #13 C5 12 1 37 0 109.973 109.030 0.943 0.021 1.076
CL3 C8 #13 C7 12 1 3 0 108.366 106.064 2.302 0.130 1.136
CL3 C8 #13 C9 12 1 1 0 111.085 108.679 2.406 0.132 1.056
C5 C8 #13 C7 37 1 3 0 101.923 109.833 -7.910 1.463 1.011
C5 C8 #13 C9 37 1 1 0 113.805 108.617 5.188 0.430 0.756
C7 C8 #13 C9 3 1 1 0 111.231 107.517 3.714 0.229 0.777
C8 C9 #14 H91 1 1 5 0 111.303 110.549 0.754 0.008 0.636
C8 C9 #14 H92 1 1 5 0 111.141 110.549 0.592 0.005 0.636
C8 C9 #14 H93 1 1 5 0 111.706 110.549 1.157 0.019 0.636
H91 C9 #14 H92 5 1 5 0 107.015 108.836 -1.821 0.038 0.516
H91 C9 #14 H93 5 1 5 0 108.039 108.836 -0.797 0.007 0.516
H92 C9 #14 H93 5 1 5 0 107.419 108.836 -1.417 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 13.5618
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 N1 #5 C7 37 10 3 0 111.660 -6.936 -0.005 0.024 0.300
C7 N1 #5 C4 3 10 37 0 111.660 -6.936 0.023 -0.121 0.300
C4 N1 #5 H1 37 10 28 0 125.134 6.907 -0.005 -0.024 0.300
H1 N1 #5 C4 28 10 37 0 125.134 6.907 -0.004 -0.006 0.100
C7 N1 #5 H1 3 10 28 0 123.204 2.927 0.023 0.023 0.137
H1 N1 #5 C7 28 10 3 0 123.204 2.927 -0.004 -0.002 0.066
CL1 C1 #6 C2 12 37 37 0 119.283 0.788 0.001 0.001 0.500
C2 C1 #6 CL1 37 37 12 0 119.283 0.788 0.031 0.018 0.300
CL1 C1 #6 C6 12 37 37 0 119.266 0.771 0.001 0.001 0.500
C6 C1 #6 CL1 37 37 12 0 119.266 0.771 0.025 0.015 0.300
C2 C1 #6 C6 37 37 37 0 121.451 1.474 0.031 -0.047 -0.411
C6 C1 #6 C2 37 37 37 0 121.451 1.474 0.025 -0.038 -0.411
C1 C2 #7 C3 37 37 37 0 119.951 -0.026 0.031 0.001 -0.411
C3 C2 #7 C1 37 37 37 0 119.951 -0.026 0.021 0.001 -0.411
C1 C2 #7 H2 37 37 5 0 119.927 -0.644 0.031 -0.012 0.250
H2 C2 #7 C1 5 37 37 0 119.927 -0.644 0.003 -0.001 0.279
C3 C2 #7 H2 37 37 5 0 120.121 -0.450 0.021 -0.006 0.250
H2 C2 #7 C3 5 37 37 0 120.121 -0.450 0.003 -0.001 0.279
CL2 C3 #8 C2 12 37 37 0 120.335 1.840 -0.004 -0.008 0.500
C2 C3 #8 CL2 37 37 12 0 120.335 1.840 0.021 0.029 0.300
CL2 C3 #8 C4 12 37 37 0 121.480 2.985 -0.004 -0.014 0.500
C4 C3 #8 CL2 37 37 12 0 121.480 2.985 0.011 0.024 0.300
C2 C3 #8 C4 37 37 37 0 118.184 -1.793 0.021 0.039 -0.411
C4 C3 #8 C2 37 37 37 0 118.184 -1.793 0.011 0.020 -0.411
N1 C4 #9 C3 10 37 37 0 128.207 10.289 -0.005 -0.036 0.300
C3 C4 #9 N1 37 37 10 0 128.207 10.289 0.011 0.082 0.300
N1 C4 #9 C5 10 37 37 0 109.737 -8.181 -0.005 0.029 0.300
C5 C4 #9 N1 37 37 10 0 109.737 -8.181 0.023 -0.140 0.300
C3 C4 #9 C5 37 37 37 0 122.055 2.078 0.011 -0.023 -0.411
C5 C4 #9 C3 37 37 37 0 122.055 2.078 0.023 -0.049 -0.411
C4 C5 #10 C6 37 37 37 0 120.286 0.309 0.023 -0.007 -0.411
C6 C5 #10 C4 37 37 37 0 120.286 0.309 0.013 -0.004 -0.411
C4 C5 #10 C8 37 37 1 0 109.416 -11.003 0.023 -0.195 0.311
C8 C5 #10 C4 1 37 37 0 109.416 -11.003 0.023 -0.308 0.485
C6 C5 #10 C8 37 37 1 0 130.298 9.879 0.013 0.102 0.311
C8 C5 #10 C6 1 37 37 0 130.298 9.879 0.023 0.276 0.485
C1 C6 #11 C5 37 37 37 0 118.074 -1.903 0.025 0.049 -0.411
C5 C6 #11 C1 37 37 37 0 118.074 -1.903 0.013 0.026 -0.411
C1 C6 #11 H6 37 37 5 0 120.851 0.280 0.025 0.004 0.250
H6 C6 #11 C1 5 37 37 0 120.851 0.280 0.003 0.000 0.279
C5 C6 #11 H6 37 37 5 0 121.072 0.501 0.013 0.004 0.250
H6 C6 #11 C5 5 37 37 0 121.072 0.501 0.003 0.001 0.279
O1 C7 #12 N1 7 3 10 0 124.880 -2.272 -0.001 0.006 0.771
N1 C7 #12 O1 10 3 7 0 124.880 -2.272 0.023 -0.047 0.353
O1 C7 #12 C8 7 3 1 0 127.869 3.459 -0.001 -0.011 0.856
C8 C7 #12 O1 1 3 7 0 127.869 3.459 0.058 0.077 0.154
N1 C7 #12 C8 10 3 1 0 107.247 -5.488 0.023 -0.234 0.732
C8 C7 #12 N1 1 3 10 0 107.247 -5.488 0.058 -0.178 0.223
CL3 C8 #13 C5 12 1 37 0 109.973 0.943 0.009 0.011 0.500
C5 C8 #13 CL3 37 1 12 0 109.973 0.943 0.023 0.016 0.300
CL3 C8 #13 C7 12 1 3 0 108.366 2.302 0.009 0.026 0.500
C7 C8 #13 CL3 3 1 12 0 108.366 2.302 0.058 0.100 0.300
CL3 C8 #13 C9 12 1 1 0 111.085 2.406 0.009 0.021 0.386
C9 C8 #13 CL3 1 1 12 0 111.085 2.406 0.013 0.013 0.176
C5 C8 #13 C7 37 1 3 0 101.923 -7.910 0.023 -0.137 0.300
C7 C8 #13 C5 3 1 37 0 101.923 -7.910 0.058 -0.345 0.300
C5 C8 #13 C9 37 1 1 0 113.805 5.188 0.023 0.078 0.260
C9 C8 #13 C5 1 1 37 0 113.805 5.188 0.013 0.025 0.152
C7 C8 #13 C9 3 1 1 0 111.231 3.714 0.058 0.050 0.092
C9 C8 #13 C7 1 1 3 0 111.231 3.714 0.013 0.025 0.211
C8 C9 #14 H91 1 1 5 0 111.303 0.754 0.013 0.005 0.227
H91 C9 #14 C8 5 1 1 0 111.303 0.754 0.003 0.000 0.070
C8 C9 #14 H92 1 1 5 0 111.141 0.592 0.013 0.004 0.227
H92 C9 #14 C8 5 1 1 0 111.141 0.592 0.004 0.000 0.070
C8 C9 #14 H93 1 1 5 0 111.706 1.157 0.013 0.008 0.227
H93 C9 #14 C8 5 1 1 0 111.706 1.157 0.003 0.001 0.070
H91 C9 #14 H92 5 1 5 0 107.015 -1.821 0.003 -0.002 0.115
H92 C9 #14 H91 5 1 5 0 107.015 -1.821 0.004 -0.002 0.115
H91 C9 #14 H93 5 1 5 0 108.039 -0.797 0.003 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 108.039 -0.797 0.003 -0.001 0.115
H92 C9 #14 H93 5 1 5 0 107.419 -1.417 0.004 -0.002 0.115
H93 C9 #14 H92 5 1 5 0 107.419 -1.417 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7653
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C7 H1 #17 37 10 3 28 -0.437 0.000 -0.020
C4 N1 H1 C7 #12 37 10 28 3 0.497 0.000 -0.020
C7 N1 H1 C4 #9 3 10 28 37 -0.485 0.000 -0.020
CL1 C1 C2 C6 #11 12 37 37 37 0.000 0.000 0.035
CL1 C1 C6 C2 #7 12 37 37 37 0.000 0.000 0.035
C2 C1 C6 CL1 #1 37 37 37 12 0.000 0.000 0.035
C1 C2 C3 H2 #15 37 37 37 5 0.000 0.000 0.015
C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015
C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015
CL2 C3 C2 C4 #9 12 37 37 37 -0.209 0.000 0.035
CL2 C3 C4 C2 #7 12 37 37 37 0.212 0.000 0.035
C2 C3 C4 CL2 #2 37 37 37 12 -0.205 0.000 0.035
N1 C4 C3 C5 #10 10 37 37 37 -0.339 0.000 0.035
N1 C4 C5 C3 #8 10 37 37 37 0.283 0.000 0.035
C3 C4 C5 N1 #5 37 37 37 10 -0.315 0.000 0.035
C4 C5 C6 C8 #13 37 37 37 1 0.229 0.000 0.040
C4 C5 C8 C6 #11 37 37 1 37 -0.209 0.000 0.040
C6 C5 C8 C4 #9 37 37 1 37 0.259 0.000 0.040
C1 C6 C5 H6 #16 37 37 37 5 -0.497 0.000 0.015
C1 C6 H6 C5 #10 37 37 5 37 0.511 0.000 0.015
C5 C6 H6 C1 #6 37 37 5 37 -0.512 0.000 0.015
O1 C7 N1 C8 #13 7 3 10 1 -0.599 0.001 0.129
O1 C7 C8 N1 #5 7 3 1 10 0.622 0.001 0.129
N1 C7 C8 O1 #4 10 3 1 7 -0.514 0.001 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0033
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #6 C2 #7 C3 12 37 37 37 0 -179.956 0.000 0.000 7.000 0.000
CL1 C1 #6 C2 #7 H2 12 37 37 5 0 0.068 0.000 0.000 7.000 0.000
CL1 C1 #6 C6 #11 C5 12 37 37 37 0 179.976 0.000 0.000 7.000 0.000
CL1 C1 #6 C6 #11 H6 12 37 37 5 0 -0.603 0.001 0.000 7.000 0.000
CL2 C3 #8 C2 #7 C1 12 37 37 37 0 179.780 0.000 0.000 7.000 0.000
CL2 C3 #8 C2 #7 H2 12 37 37 5 0 -0.244 0.000 0.000 7.000 0.000
CL2 C3 #8 C4 #9 N1 12 37 37 10 0 -0.202 0.000 0.000 7.000 0.000
CL2 C3 #8 C4 #9 C5 12 37 37 37 0 -179.801 0.000 0.000 7.000 0.000
CL3 C8 #13 C5 #10 C4 12 1 37 37 0 113.656 0.195 0.000 0.000 0.200
CL3 C8 #13 C5 #10 C6 12 1 37 37 0 -66.070 0.005 0.000 0.000 0.200
CL3 C8 #13 C7 #12 O1 12 1 3 7 0 65.931 0.343 0.000 0.400 0.400
CL3 C8 #13 C7 #12 N1 12 1 3 10 0 -114.720 0.624 0.000 0.400 0.300
CL3 C8 #13 C9 #14 H91 12 1 1 5 0 -59.272 0.068 0.678 -0.602 0.398
CL3 C8 #13 C9 #14 H92 12 1 1 5 0 -178.451 0.000 0.678 -0.602 0.398
CL3 C8 #13 C9 #14 H93 12 1 1 5 0 61.590 0.035 0.678 -0.602 0.398
O1 C7 #12 N1 #5 C4 7 3 10 37 0 178.400 0.005 0.000 6.000 0.000
O1 C7 #12 N1 #5 H1 7 3 10 28 0 -1.078 0.983 1.435 4.975 -0.454
O1 C7 #12 C8 #13 C5 7 3 1 37 0 -178.096 0.001 0.000 0.400 0.400
O1 C7 #12 C8 #13 C9 7 3 1 1 0 -56.455 0.740 0.825 0.139 0.325
N1 C4 #9 C3 #8 C2 10 37 37 37 0 179.558 0.000 0.000 7.000 0.000
N1 C4 #9 C5 #10 C6 10 37 37 37 0 -179.603 0.000 0.000 7.000 0.000
N1 C4 #9 C5 #10 C8 10 37 37 1 5 0.639 0.001 0.000 6.000 0.000
N1 C7 #12 C8 #13 C5 10 3 1 37 5 1.253 0.000 0.000 0.000 0.000
N1 C7 #12 C8 #13 C9 10 3 1 1 0 122.893 1.952 -0.927 1.112 1.388
C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.017 0.000 0.000 7.000 0.000
C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.057 0.000 0.000 7.000 0.000
C1 C6 #11 C5 #10 C8 37 37 37 1 0 179.643 0.000 0.000 7.000 0.000
C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.034 0.000 0.000 7.000 0.000
C2 C1 #6 C6 #11 H6 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.041 0.000 0.000 7.000 0.000
C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.015 0.000 0.000 7.000 0.000
C3 C4 #9 N1 #5 C7 37 37 10 3 0 -179.405 0.001 0.000 6.000 0.000
C3 C4 #9 N1 #5 H1 37 37 10 28 0 0.061 0.000 0.000 6.000 0.000
C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.062 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 C8 37 37 37 1 0 -179.695 0.000 0.000 7.000 0.000
C4 N1 #5 C7 #12 C8 37 10 3 1 5 -0.974 0.002 0.000 6.000 0.000
C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H6 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000
C4 C5 #10 C8 #13 C7 37 37 1 3 5 -1.140 0.000 0.000 0.000 0.000
C4 C5 #10 C8 #13 C9 37 37 1 1 0 -120.986 0.330 0.000 0.449 0.000
C5 C4 #9 N1 #5 C7 37 37 10 3 0 0.234 0.000 0.000 6.000 0.000
C5 C4 #9 N1 #5 H1 37 37 10 28 0 179.700 0.000 0.000 6.000 0.000
C5 C8 #13 C9 #14 H91 37 1 1 5 0 175.963 0.004 0.000 0.000 0.389
C5 C8 #13 C9 #14 H92 37 1 1 5 0 56.784 0.003 0.000 0.000 0.389
C5 C8 #13 C9 #14 H93 37 1 1 5 0 -63.175 0.003 0.000 0.000 0.389
C6 C1 #6 C2 #7 H2 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C6 C5 #10 C8 #13 C7 37 37 1 3 0 179.135 0.000 0.000 0.000 0.200
C6 C5 #10 C8 #13 C9 37 37 1 1 0 59.288 0.332 0.000 0.449 0.000
C7 C8 #13 C9 #14 H91 3 1 1 5 0 61.529 -0.144 -0.256 0.058 0.000
C7 C8 #13 C9 #14 H92 3 1 1 5 0 -57.650 -0.155 -0.256 0.058 0.000
C7 C8 #13 C9 #14 H93 3 1 1 5 0 -177.609 0.000 -0.256 0.058 0.000
C8 C5 #10 C6 #11 H6 1 37 37 5 0 0.223 0.000 0.000 7.000 0.000
C8 C7 #12 N1 #5 H1 1 3 10 28 0 179.548 0.001 -0.294 5.805 1.342
TOTAL TORSION STRAIN ENERGY = 5.3314
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
21.978 16.158 39.455 -23.296 6.006 -0.186
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 CL3 #3 3.262 0.211 0.959 -0.748 12.429 3.845 0.128
N1 #5 CL2 #2 3.163 0.986 2.255 -1.269 7.504 3.995 0.139
N1 #5 CL3 #3 3.589 -0.030 0.531 -0.561 10.857 3.995 0.139
C1 #6 CL2 #2 4.009 -0.131 0.207 -0.338 -1.922 4.142 0.136
C1 #6 CL3 #3 4.640 -0.098 0.031 -0.129 -3.634 4.142 0.136
C1 #6 N1 #5 4.126 -0.067 0.054 -0.121 -7.698 4.055 0.068
C2 #7 N1 #5 3.718 -0.038 0.202 -0.239 5.424 4.055 0.068
C3 #8 CL1 #1 4.001 -0.130 0.212 -0.342 -1.926 4.142 0.136
C3 #8 CL3 #3 4.802 -0.084 0.020 -0.103 -3.513 4.142 0.136
C4 #9 CL1 #1 4.472 -0.115 0.051 -0.165 -1.521 4.142 0.136
C4 #9 CL3 #3 3.602 0.087 0.764 -0.677 -2.314 4.142 0.136
C4 #9 O1 #4 3.469 0.006 0.273 -0.268 -4.719 3.916 0.061
C4 #9 C1 #6 2.750 4.618 6.669 -2.051 1.842 4.193 0.068
C5 #10 CL1 #1 3.975 -0.127 0.230 -0.357 1.571 4.142 0.136
C5 #10 CL2 #2 4.019 -0.132 0.200 -0.332 1.555 4.142 0.136
C5 #10 O1 #4 3.573 -0.030 0.191 -0.221 5.622 3.916 0.061
C5 #10 C2 #7 2.785 4.097 5.991 -1.894 1.891 4.193 0.068
C6 #11 CL2 #2 4.549 -0.107 0.040 -0.148 1.917 4.142 0.136
C6 #11 CL3 #3 3.402 0.494 1.474 -0.980 3.138 4.142 0.136
C6 #11 N1 #5 3.587 0.009 0.311 -0.302 5.619 4.055 0.068
C6 #11 C3 #8 2.831 3.487 5.193 -1.706 -2.295 4.193 0.068
C7 #12 CL2 #2 4.541 -0.097 0.029 -0.126 -7.284 4.038 0.136
C7 #12 C1 #6 4.685 -0.044 0.012 -0.055 7.063 4.095 0.067
C7 #12 C2 #7 4.655 -0.045 0.013 -0.058 -6.024 4.095 0.067
C7 #12 C3 #8 3.646 -0.002 0.283 -0.285 6.786 4.095 0.067
C7 #12 C6 #11 3.750 -0.036 0.202 -0.238 -5.594 4.095 0.067
C8 #13 C1 #6 3.850 -0.056 0.136 -0.193 5.590 4.075 0.067
C8 #13 C2 #7 4.274 -0.061 0.036 -0.097 -5.697 4.075 0.067
C8 #13 C3 #8 3.698 -0.027 0.224 -0.251 5.816 4.075 0.067
C9 #14 O1 #4 3.090 0.221 0.687 -0.466 0.000 3.747 0.067
C9 #14 N1 #5 3.484 -0.001 0.297 -0.298 0.000 3.914 0.070
C9 #14 C1 #6 4.550 -0.049 0.016 -0.065 0.000 4.075 0.067
C9 #14 C4 #9 3.500 0.073 0.431 -0.358 0.000 4.075 0.067
C9 #14 C6 #11 3.267 0.382 0.941 -0.559 0.000 4.075 0.067
H2 #15 CL1 #1 2.845 0.611 1.201 -0.590 -2.284 3.713 0.053
H2 #15 CL2 #2 2.860 0.568 1.139 -0.571 -2.273 3.713 0.053
H2 #15 C4 #9 3.376 -0.001 0.104 -0.105 1.276 3.793 0.025
H2 #15 C5 #10 3.872 -0.024 0.019 -0.043 -1.822 3.793 0.025
H2 #15 C6 #11 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025
H6 #16 CL1 #1 2.855 0.580 1.157 -0.577 -2.276 3.713 0.053
H6 #16 CL3 #3 3.381 -0.024 0.169 -0.193 -4.210 3.713 0.053
H6 #16 C2 #7 3.431 -0.009 0.086 -0.094 -1.610 3.793 0.025
H6 #16 C3 #8 3.918 -0.024 0.016 -0.040 2.222 3.793 0.025
H6 #16 C4 #9 3.406 -0.005 0.094 -0.099 1.265 3.793 0.025
H6 #16 C8 #13 2.932 0.120 0.332 -0.212 6.195 3.599 0.028
H6 #16 C9 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H1 #17 CL2 #2 2.913 -0.027 0.011 -0.038 -7.339 2.681 0.032
H1 #17 C3 #8 2.841 0.079 0.282 -0.203 5.642 3.403 0.031
H1 #17 C5 #10 3.250 -0.028 0.056 -0.085 -4.007 3.403 0.031
H1 #17 C8 #13 3.347 -0.032 0.025 -0.057 13.416 3.276 0.033
H91 #18 CL3 #3 2.937 0.378 0.859 -0.481 0.000 3.713 0.053
H91 #18 O1 #4 2.918 0.000 0.155 -0.155 0.000 3.280 0.036
H91 #18 C5 #10 3.486 -0.014 0.071 -0.085 0.000 3.793 0.025
H91 #18 C7 #12 2.806 0.285 0.578 -0.293 0.000 3.633 0.027
H92 #19 CL3 #3 3.708 -0.053 0.053 -0.106 0.000 3.713 0.053
H92 #19 O1 #4 3.324 -0.036 0.030 -0.066 0.000 3.280 0.036
H92 #19 N1 #5 3.463 -0.029 0.043 -0.072 0.000 3.563 0.030
H92 #19 C4 #9 3.482 -0.014 0.072 -0.086 0.000 3.793 0.025
H92 #19 C5 #10 2.789 0.491 0.850 -0.359 0.000 3.793 0.025
H92 #19 C6 #11 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025
H92 #19 C7 #12 2.773 0.338 0.654 -0.316 0.000 3.633 0.027
H93 #20 CL3 #3 2.963 0.326 0.781 -0.455 0.000 3.713 0.053
H93 #20 C4 #9 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025
H93 #20 C5 #10 2.846 0.381 0.696 -0.316 0.000 3.793 0.025
H93 #20 C6 #11 3.101 0.098 0.280 -0.182 0.000 3.793 0.025
H93 #20 C7 #12 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H93 #20 H6 #16 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEDSIO
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
I1 #1 14 N1 #2 10 O1 #3 7 C1 #4 3
C2 #5 20 C3 #6 20 C4 #7 1 C5 #8 4
C6 #9 4 C7 #10 3 O2 #11 7 O3 #12 6
C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1
H21 #17 5 H22 #18 5 H3 #19 5 H41 #20 5
H42 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
H101 #25 5 H102 #26 5 H103 #27 5 H111 #28 5
H112 #29 5 H113 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
I1 #1 I N1 #2 NC=O O1 #3 O=CN C1 #4 C=ON
C2 #5 CR4R C3 #6 CR4R C4 #7 CR C5 #8 CSP
C6 #9 CSP C7 #10 COO O2 #11 O=CO O3 #12 OC=O
C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR
H21 #17 HC H22 #18 HC H3 #19 HC H41 #20 HC
H42 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
H101 #25 HC H102 #26 HC H103 #27 HC H111 #28 HC
H112 #29 HC H113 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
I1 #1 -0.190 N1 #2 -0.329 O1 #3 -0.570 C1 #4 0.577
C2 #5 0.053 C3 #6 0.225 C4 #7 0.190 C5 #8 0.044
C6 #9 -0.105 C7 #10 0.825 O2 #11 -0.570 O3 #12 -0.430
C8 #13 0.280 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000
H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000
H112 #29 0.000 H113 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
I1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 O2 #11 0.000 O3 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000
H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000
H112 #29 0.000 H113 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 1.32068
Bond Stretching 1.74134
Angle Bending 9.34567
Out-of-Plane Bending -0.09832
Stretch-Bend -0.08143
Bond Torsion
Rotatable Bonds 1.00121
Ring Bonds 1.49730
Total Torsion 2.49851
Nonbonded
vdW Repulsion 38.73272
vdW Attraction -26.23619
Net vdW 12.49653
Electrostatic -24.58161
RMS gradient = 2.40E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
I1 #1 C4 #7 14 1 0 2.131 2.090 0.041 0.190 1.706
N1 #2 C1 #4 10 3 0 1.369 1.369 0.000 0.000 5.829
N1 #2 C3 #6 10 20 0 1.480 1.456 0.024 0.166 4.240
N1 #2 C5 #8 10 4 0 1.348 1.345 0.003 0.003 6.824
O1 #3 C1 #4 7 3 0 1.210 1.222 -0.012 0.148 12.950
C1 #4 C2 #5 3 20 0 1.535 1.530 0.005 0.005 3.298
C2 #5 C3 #6 20 20 0 1.544 1.526 0.018 0.079 3.663
C2 #5 H21 #17 20 5 0 1.092 1.093 -0.001 0.001 4.852
C2 #5 H22 #18 20 5 0 1.093 1.093 0.000 0.000 4.852
C3 #6 C4 #7 20 1 0 1.527 1.504 0.023 0.175 4.650
C3 #6 H3 #19 20 5 0 1.101 1.093 0.008 0.020 4.852
C4 #7 H41 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #7 H42 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #8 C6 #9 4 4 0 1.200 1.200 0.000 0.000 15.206
C6 #9 C7 #10 4 3 1 1.438 1.438 0.000 0.000 5.135
C7 #10 O2 #11 3 7 0 1.220 1.222 -0.002 0.003 12.950
C7 #10 O3 #12 3 6 0 1.354 1.355 -0.001 0.001 5.801
O3 #12 C8 #13 6 1 0 1.450 1.418 0.032 0.339 5.047
C8 #13 C9 #14 1 1 0 1.533 1.508 0.025 0.178 4.258
C8 #13 C10 #15 1 1 0 1.536 1.508 0.028 0.231 4.258
C8 #13 C11 #16 1 1 0 1.533 1.508 0.025 0.178 4.258
C9 #14 H91 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #14 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #14 H93 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #15 H101 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #15 H102 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #15 H103 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #16 H111 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #16 H112 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #16 H113 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.7413
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 3 10 20 4 94.070 93.349 0.721 0.016 1.371
C1 N1 #2 C5 3 10 4 0 131.755 130.236 1.519 0.043 0.864
C3 N1 #2 C5 20 10 4 0 133.356 131.702 1.654 0.048 0.816
N1 C1 #4 O1 10 3 7 0 132.095 127.152 4.943 0.469 0.907
N1 C1 #4 C2 10 3 20 4 92.421 92.724 -0.303 0.003 1.338
O1 C1 #4 C2 7 3 20 0 135.477 129.492 5.985 0.536 0.713
C1 C2 #5 C3 3 20 20 4 85.344 88.961 -3.617 0.448 1.524
C1 C2 #5 H21 3 20 5 0 113.906 112.989 0.917 0.011 0.624
C1 C2 #5 H22 3 20 5 0 113.689 112.989 0.700 0.007 0.624
C3 C2 #5 H21 20 20 5 0 117.491 113.940 3.551 0.152 0.564
C3 C2 #5 H22 20 20 5 0 114.970 113.940 1.030 0.013 0.564
H21 C2 #5 H22 5 20 5 0 109.704 109.107 0.597 0.003 0.439
N1 C3 #6 C2 10 20 20 4 87.929 87.497 0.432 0.006 1.468
N1 C3 #6 C4 10 20 1 0 114.776 110.057 4.719 0.519 1.100
N1 C3 #6 H3 10 20 5 0 109.832 112.010 -2.178 0.070 0.663
C2 C3 #6 C4 20 20 1 0 122.188 113.313 8.875 0.813 0.502
C2 C3 #6 H3 20 20 5 0 111.394 113.940 -2.546 0.082 0.564
C4 C3 #6 H3 1 20 5 0 108.996 114.057 -5.061 0.242 0.417
I1 C4 #7 C3 14 1 20 0 114.496 107.718 6.778 0.980 1.021
I1 C4 #7 H41 14 1 5 0 108.622 113.019 -4.397 0.222 0.508
I1 C4 #7 H42 14 1 5 0 108.950 113.019 -4.069 0.190 0.508
C3 C4 #7 H41 20 1 5 0 108.788 111.000 -2.212 0.077 0.706
C3 C4 #7 H42 20 1 5 0 109.399 111.000 -1.601 0.040 0.706
H41 C4 #7 H42 5 1 5 0 106.264 108.836 -2.572 0.076 0.516
N1 C5 #8 C6 10 4 4 0 179.595 180.000 -0.405 0.002 0.486
C5 C6 #9 C7 4 4 3 1 179.718 180.000 -0.282 0.001 0.427
C6 C7 #10 O2 4 3 7 1 120.643 120.852 -0.209 0.001 1.126
C6 C7 #10 O3 4 3 6 1 111.849 111.750 0.099 0.000 1.269
O2 C7 #10 O3 7 3 6 0 127.508 124.425 3.083 0.235 1.155
C7 O3 #12 C8 3 6 1 0 120.606 108.055 12.551 2.908 0.923
O3 C8 #13 C9 6 1 1 0 111.277 108.133 3.144 0.210 0.992
O3 C8 #13 C10 6 1 1 0 104.778 108.133 -3.355 0.251 0.992
O3 C8 #13 C11 6 1 1 0 111.285 108.133 3.152 0.211 0.992
C9 C8 #13 C10 1 1 1 0 108.648 109.608 -0.960 0.017 0.851
C9 C8 #13 C11 1 1 1 0 111.895 109.608 2.287 0.096 0.851
C10 C8 #13 C11 1 1 1 0 108.643 109.608 -0.965 0.017 0.851
C8 C9 #14 H91 1 1 5 0 111.336 110.549 0.787 0.009 0.636
C8 C9 #14 H92 1 1 5 0 110.778 110.549 0.229 0.001 0.636
C8 C9 #14 H93 1 1 5 0 111.926 110.549 1.377 0.026 0.636
H91 C9 #14 H92 5 1 5 0 108.543 108.836 -0.293 0.001 0.516
H91 C9 #14 H93 5 1 5 0 107.406 108.836 -1.430 0.023 0.516
H92 C9 #14 H93 5 1 5 0 106.649 108.836 -2.187 0.055 0.516
C8 C10 #15 H101 1 1 5 0 111.827 110.549 1.278 0.023 0.636
C8 C10 #15 H102 1 1 5 0 110.818 110.549 0.269 0.001 0.636
C8 C10 #15 H103 1 1 5 0 110.820 110.549 0.271 0.001 0.636
H101 C10 #15 H102 5 1 5 0 108.409 108.836 -0.427 0.002 0.516
H101 C10 #15 H103 5 1 5 0 108.410 108.836 -0.426 0.002 0.516
H102 C10 #15 H103 5 1 5 0 106.358 108.836 -2.478 0.071 0.516
C8 C11 #16 H111 1 1 5 0 111.920 110.549 1.371 0.026 0.636
C8 C11 #16 H112 1 1 5 0 111.335 110.549 0.786 0.009 0.636
C8 C11 #16 H113 1 1 5 0 110.780 110.549 0.231 0.001 0.636
H111 C11 #16 H112 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H111 C11 #16 H113 5 1 5 0 106.652 108.836 -2.184 0.055 0.516
H112 C11 #16 H113 5 1 5 0 108.547 108.836 -0.289 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 9.3457
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 3 10 20 4 94.070 0.721 0.000 0.000 0.300
C3 N1 #2 C1 20 10 3 4 94.070 0.721 0.024 0.013 0.300
C1 N1 #2 C5 3 10 4 0 131.755 1.519 0.000 0.000 0.300
C5 N1 #2 C1 4 10 3 0 131.755 1.519 0.003 0.003 0.300
C3 N1 #2 C5 20 10 4 0 133.356 1.654 0.024 0.030 0.300
C5 N1 #2 C3 4 10 20 0 133.356 1.654 0.003 0.003 0.300
N1 C1 #4 O1 10 3 7 0 132.095 4.943 0.000 0.002 0.353
O1 C1 #4 N1 7 3 10 0 132.095 4.943 -0.012 -0.119 0.771
N1 C1 #4 C2 10 3 20 4 92.421 -0.303 0.000 0.000 0.300
C2 C1 #4 N1 20 3 10 4 92.421 -0.303 0.005 -0.001 0.300
O1 C1 #4 C2 7 3 20 0 135.477 5.985 -0.012 -0.162 0.865
C2 C1 #4 O1 20 3 7 0 135.477 5.985 0.005 -0.012 -0.181
C1 C2 #5 C3 3 20 20 4 85.344 -3.617 0.005 -0.025 0.607
C3 C2 #5 C1 20 20 3 4 85.344 -3.617 0.018 -0.070 0.437
C1 C2 #5 H21 3 20 5 0 113.906 0.917 0.005 -0.001 -0.049
H21 C2 #5 C1 5 20 3 0 113.906 0.917 -0.001 -0.001 0.171
C1 C2 #5 H22 3 20 5 0 113.689 0.700 0.005 0.000 -0.049
H22 C2 #5 C1 5 20 3 0 113.689 0.700 0.000 0.000 0.171
C3 C2 #5 H21 20 20 5 0 117.491 3.551 0.018 0.012 0.079
H21 C2 #5 C3 5 20 20 0 117.491 3.551 -0.001 -0.001 0.101
C3 C2 #5 H22 20 20 5 0 114.970 1.030 0.018 0.004 0.079
H22 C2 #5 C3 5 20 20 0 114.970 1.030 0.000 0.000 0.101
H21 C2 #5 H22 5 20 5 0 109.704 0.597 -0.001 0.000 0.182
H22 C2 #5 H21 5 20 5 0 109.704 0.597 0.000 0.000 0.182
N1 C3 #6 C2 10 20 20 4 87.929 0.432 0.024 0.008 0.300
C2 C3 #6 N1 20 20 10 4 87.929 0.432 0.018 0.006 0.300
N1 C3 #6 C4 10 20 1 0 114.776 4.719 0.024 0.085 0.300
C4 C3 #6 N1 1 20 10 0 114.776 4.719 0.023 0.083 0.300
N1 C3 #6 H3 10 20 5 0 109.832 -2.178 0.024 -0.039 0.300
H3 C3 #6 N1 5 20 10 0 109.832 -2.178 0.008 -0.004 0.100
C2 C3 #6 C4 20 20 1 0 122.188 8.875 0.018 0.002 0.004
C4 C3 #6 C2 1 20 20 0 122.188 8.875 0.023 0.093 0.179
C2 C3 #6 H3 20 20 5 0 111.394 -2.546 0.018 -0.009 0.079
H3 C3 #6 C2 5 20 20 0 111.394 -2.546 0.008 -0.005 0.101
C4 C3 #6 H3 1 20 5 0 108.996 -5.061 0.023 -0.086 0.290
H3 C3 #6 C4 5 20 1 0 108.996 -5.061 0.008 -0.009 0.098
I1 C4 #7 C3 14 1 20 0 114.496 6.778 0.041 0.349 0.500
C3 C4 #7 I1 20 1 14 0 114.496 6.778 0.023 0.120 0.300
I1 C4 #7 H41 14 1 5 0 108.622 -4.397 0.041 -0.158 0.350
H41 C4 #7 I1 5 1 14 0 108.622 -4.397 0.003 -0.002 0.050
I1 C4 #7 H42 14 1 5 0 108.950 -4.069 0.041 -0.146 0.350
H42 C4 #7 I1 5 1 14 0 108.950 -4.069 0.003 -0.002 0.050
C3 C4 #7 H41 20 1 5 0 108.788 -2.212 0.023 -0.043 0.327
H41 C4 #7 C3 5 1 20 0 108.788 -2.212 0.003 -0.001 0.069
C3 C4 #7 H42 20 1 5 0 109.399 -1.601 0.023 -0.031 0.327
H42 C4 #7 C3 5 1 20 0 109.399 -1.601 0.003 -0.001 0.069
H41 C4 #7 H42 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115
H42 C4 #7 H41 5 1 5 0 106.264 -2.572 0.003 -0.003 0.115
C6 C7 #10 O2 4 3 7 1 120.643 -0.209 0.000 0.000 0.300
O2 C7 #10 C6 7 3 4 1 120.643 -0.209 -0.002 0.000 0.300
C6 C7 #10 O3 4 3 6 1 111.849 0.099 0.000 0.000 0.300
O3 C7 #10 C6 6 3 4 1 111.849 0.099 -0.001 0.000 0.300
O2 C7 #10 O3 7 3 6 0 127.508 3.083 -0.002 -0.008 0.578
O3 C7 #10 O2 6 3 7 0 127.508 3.083 -0.001 -0.004 0.494
C7 O3 #12 C8 3 6 1 0 120.606 12.551 -0.001 -0.009 0.252
C8 O3 #12 C7 1 6 3 0 120.606 12.551 0.032 -0.152 -0.153
O3 C8 #13 C9 6 1 1 0 111.277 3.144 0.032 0.104 0.417
C9 C8 #13 O3 1 1 6 0 111.277 3.144 0.025 0.034 0.173
O3 C8 #13 C10 6 1 1 0 104.778 -3.355 0.032 -0.111 0.417
C10 C8 #13 O3 1 1 6 0 104.778 -3.355 0.028 -0.041 0.173
O3 C8 #13 C11 6 1 1 0 111.285 3.152 0.032 0.104 0.417
C11 C8 #13 O3 1 1 6 0 111.285 3.152 0.025 0.034 0.173
C9 C8 #13 C10 1 1 1 0 108.648 -0.960 0.025 -0.012 0.206
C10 C8 #13 C9 1 1 1 0 108.648 -0.960 0.028 -0.014 0.206
C9 C8 #13 C11 1 1 1 0 111.895 2.287 0.025 0.029 0.206
C11 C8 #13 C9 1 1 1 0 111.895 2.287 0.025 0.029 0.206
C10 C8 #13 C11 1 1 1 0 108.643 -0.965 0.028 -0.014 0.206
C11 C8 #13 C10 1 1 1 0 108.643 -0.965 0.025 -0.012 0.206
C8 C9 #14 H91 1 1 5 0 111.336 0.787 0.025 0.011 0.227
H91 C9 #14 C8 5 1 1 0 111.336 0.787 0.002 0.000 0.070
C8 C9 #14 H92 1 1 5 0 110.778 0.229 0.025 0.003 0.227
H92 C9 #14 C8 5 1 1 0 110.778 0.229 0.003 0.000 0.070
C8 C9 #14 H93 1 1 5 0 111.926 1.377 0.025 0.019 0.227
H93 C9 #14 C8 5 1 1 0 111.926 1.377 0.001 0.000 0.070
H91 C9 #14 H92 5 1 5 0 108.543 -0.293 0.002 0.000 0.115
H92 C9 #14 H91 5 1 5 0 108.543 -0.293 0.003 0.000 0.115
H91 C9 #14 H93 5 1 5 0 107.406 -1.430 0.002 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 107.406 -1.430 0.001 0.000 0.115
H92 C9 #14 H93 5 1 5 0 106.649 -2.187 0.003 -0.002 0.115
H93 C9 #14 H92 5 1 5 0 106.649 -2.187 0.001 -0.001 0.115
C8 C10 #15 H101 1 1 5 0 111.827 1.278 0.028 0.021 0.227
H101 C10 #15 C8 5 1 1 0 111.827 1.278 0.002 0.000 0.070
C8 C10 #15 H102 1 1 5 0 110.818 0.269 0.028 0.004 0.227
H102 C10 #15 C8 5 1 1 0 110.818 0.269 0.003 0.000 0.070
C8 C10 #15 H103 1 1 5 0 110.820 0.271 0.028 0.004 0.227
H103 C10 #15 C8 5 1 1 0 110.820 0.271 0.003 0.000 0.070
H101 C10 #15 H102 5 1 5 0 108.409 -0.427 0.002 0.000 0.115
H102 C10 #15 H101 5 1 5 0 108.409 -0.427 0.003 0.000 0.115
H101 C10 #15 H103 5 1 5 0 108.410 -0.426 0.002 0.000 0.115
H103 C10 #15 H101 5 1 5 0 108.410 -0.426 0.003 0.000 0.115
H102 C10 #15 H103 5 1 5 0 106.358 -2.478 0.003 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 106.358 -2.478 0.003 -0.002 0.115
C8 C11 #16 H111 1 1 5 0 111.920 1.371 0.025 0.019 0.227
H111 C11 #16 C8 5 1 1 0 111.920 1.371 0.001 0.000 0.070
C8 C11 #16 H112 1 1 5 0 111.335 0.786 0.025 0.011 0.227
H112 C11 #16 C8 5 1 1 0 111.335 0.786 0.002 0.000 0.070
C8 C11 #16 H113 1 1 5 0 110.780 0.231 0.025 0.003 0.227
H113 C11 #16 C8 5 1 1 0 110.780 0.231 0.003 0.000 0.070
H111 C11 #16 H112 5 1 5 0 107.404 -1.432 0.001 -0.001 0.115
H112 C11 #16 H111 5 1 5 0 107.404 -1.432 0.002 -0.001 0.115
H111 C11 #16 H113 5 1 5 0 106.652 -2.184 0.001 -0.001 0.115
H113 C11 #16 H111 5 1 5 0 106.652 -2.184 0.003 -0.002 0.115
H112 C11 #16 H113 5 1 5 0 108.547 -0.289 0.002 0.000 0.115
H113 C11 #16 H112 5 1 5 0 108.547 -0.289 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0814
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C3 C5 #8 3 10 20 4 -7.114 -0.022 -0.020
C1 N1 C5 C3 #6 3 10 4 20 9.532 -0.040 -0.020
C3 N1 C5 C1 #4 20 10 4 3 -9.782 -0.042 -0.020
N1 C1 O1 C2 #5 10 3 7 20 -0.854 0.002 0.129
N1 C1 C2 O1 #3 10 3 20 7 0.634 0.001 0.129
O1 C1 C2 N1 #2 7 3 20 10 -0.904 0.002 0.129
C6 C7 O2 O3 #12 4 3 7 6 0.129 0.000 0.130
C6 C7 O3 O2 #11 4 3 6 7 -0.120 0.000 0.130
O2 C7 O3 C6 #9 7 3 6 4 0.140 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0983
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
I1 C4 #7 C3 #6 N1 14 1 20 10 0 53.436 0.010 0.000 0.000 0.350
I1 C4 #7 C3 #6 C2 14 1 20 20 0 -50.656 0.021 0.000 0.000 0.350
I1 C4 #7 C3 #6 H3 14 1 20 5 0 177.081 0.002 0.000 0.000 0.350
N1 C1 #4 C2 #5 C3 10 3 20 20 4 -3.676 -0.297 0.000 0.000 -0.300
N1 C1 #4 C2 #5 H21 10 3 20 5 0 114.391 -0.294 0.000 0.000 -0.300
N1 C1 #4 C2 #5 H22 10 3 20 5 0 -118.939 -0.300 0.000 0.000 -0.300
N1 C3 #6 C2 #5 C1 10 20 20 3 4 3.400 0.000 0.000 0.000 0.000
N1 C3 #6 C2 #5 H21 10 20 20 5 0 -111.179 0.190 0.000 0.000 0.200
N1 C3 #6 C2 #5 H22 10 20 20 5 0 117.401 0.199 0.000 0.000 0.200
N1 C3 #6 C4 #7 H41 10 20 1 5 0 175.149 0.006 0.000 0.000 0.350
N1 C3 #6 C4 #7 H42 10 20 1 5 0 -69.166 0.020 0.000 0.000 0.350
O1 C1 #4 N1 #2 C3 7 3 10 20 0 -175.313 0.040 0.000 6.000 0.000
O1 C1 #4 N1 #2 C5 7 3 10 4 0 -4.870 0.043 0.000 6.000 0.000
O1 C1 #4 C2 #5 C3 7 3 20 20 0 175.419 0.000 0.000 0.000 0.000
O1 C1 #4 C2 #5 H21 7 3 20 5 0 -66.514 -0.004 0.000 0.000 -0.131
O1 C1 #4 C2 #5 H22 7 3 20 5 0 60.156 0.000 0.000 0.000 -0.131
C1 N1 #2 C3 #6 C2 3 10 20 20 4 -3.808 0.000 0.000 0.000 0.000
C1 N1 #2 C3 #6 C4 3 10 20 1 0 -128.586 0.000 0.000 0.000 0.000
C1 N1 #2 C3 #6 H3 3 10 20 5 0 108.215 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 3 20 20 1 0 121.612 0.200 0.000 0.000 0.200
C1 C2 #5 C3 #6 H3 3 20 20 5 0 -107.113 0.074 0.000 0.000 0.083
C2 C1 #4 N1 #2 C3 20 3 10 20 4 3.832 0.027 0.000 6.000 0.000
C2 C1 #4 N1 #2 C5 20 3 10 4 0 174.275 0.060 0.000 6.000 0.000
C2 C3 #6 N1 #2 C5 20 20 10 4 0 -174.001 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 H41 20 20 1 5 0 71.057 0.029 0.000 0.000 0.361
C2 C3 #6 C4 #7 H42 20 20 1 5 0 -173.258 0.011 0.000 0.000 0.361
C4 C3 #6 N1 #2 C5 1 20 10 4 0 61.221 0.000 0.000 0.000 0.000
C4 C3 #6 C2 #5 H21 1 20 20 5 0 7.033 0.403 0.067 0.081 0.347
C4 C3 #6 C2 #5 H22 1 20 20 5 0 -124.387 0.412 0.067 0.081 0.347
C5 N1 #2 C3 #6 H3 4 10 20 5 0 -61.978 0.000 0.000 0.000 0.000
C6 C7 #10 O3 #12 C8 4 3 6 1 2 -179.999 0.000 0.000 5.500 0.000
C7 O3 #12 C8 #13 C9 3 6 1 1 0 -62.820 -0.397 -0.547 0.000 0.320
C7 O3 #12 C8 #13 C10 3 6 1 1 0 179.947 0.000 -0.547 0.000 0.320
C7 O3 #12 C8 #13 C11 3 6 1 1 0 62.716 -0.397 -0.547 0.000 0.320
O2 C7 #10 O3 #12 C8 7 3 6 1 0 0.152 -0.253 0.682 7.184 -0.935
O3 C8 #13 C9 #14 H91 6 1 1 5 0 -170.865 0.039 -0.654 1.072 0.279
O3 C8 #13 C9 #14 H92 6 1 1 5 0 -49.976 0.110 -0.654 1.072 0.279
O3 C8 #13 C9 #14 H93 6 1 1 5 0 68.909 0.503 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H101 6 1 1 5 0 179.996 0.000 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H102 6 1 1 5 0 58.916 0.291 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H103 6 1 1 5 0 -58.921 0.291 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H111 6 1 1 5 0 -68.900 0.503 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H112 6 1 1 5 0 170.880 0.038 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H113 6 1 1 5 0 49.986 0.110 -0.654 1.072 0.279
C9 C8 #13 C10 #15 H101 1 1 1 5 0 60.976 -0.007 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H102 1 1 1 5 0 -60.104 0.005 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H103 1 1 1 5 0 -177.941 0.000 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H111 1 1 1 5 0 56.290 0.063 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H112 1 1 1 5 0 -63.930 -0.046 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H113 1 1 1 5 0 175.176 0.001 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H91 1 1 1 5 0 -56.010 0.068 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H92 1 1 1 5 0 64.878 -0.057 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H93 1 1 1 5 0 -176.237 0.001 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H111 1 1 1 5 0 176.243 0.001 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H112 1 1 1 5 0 56.023 0.068 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H113 1 1 1 5 0 -64.871 -0.057 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H91 1 1 1 5 0 63.940 -0.046 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H92 1 1 1 5 0 -175.171 0.001 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H93 1 1 1 5 0 -56.286 0.063 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H101 1 1 1 5 0 -60.977 -0.007 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H102 1 1 1 5 0 177.943 0.000 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H103 1 1 1 5 0 60.106 0.005 0.639 -0.630 0.264
H21 C2 #5 C3 #6 H3 5 20 20 5 0 138.307 0.334 0.000 0.000 0.424
H22 C2 #5 C3 #6 H3 5 20 20 5 0 6.887 0.410 0.000 0.000 0.424
H3 C3 #6 C4 #7 H41 5 20 1 5 0 -61.205 0.000 0.000 0.000 0.344
H3 C3 #6 C4 #7 H42 5 20 1 5 0 54.480 0.007 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 2.4985
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-11.084 12.497 38.733 -26.236 -24.582 1.001
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 I1 #1 3.413 1.599 3.326 -1.726 4.496 4.394 0.168
O1 #3 I1 #1 4.751 -0.105 0.037 -0.143 7.490 4.297 0.138
C1 #4 I1 #1 3.877 0.063 0.863 -0.799 -9.270 4.421 0.170
C2 #5 I1 #1 3.565 0.816 2.140 -1.324 -0.694 4.407 0.167
C3 #6 O1 #3 3.294 0.020 0.328 -0.308 -9.553 3.747 0.067
C4 #7 C1 #4 3.327 0.148 0.569 -0.421 8.086 3.961 0.068
C5 #8 I1 #1 4.035 -0.051 0.656 -0.707 -0.680 4.477 0.180
C5 #8 O1 #3 3.081 0.434 0.994 -0.561 -1.995 3.889 0.062
C5 #8 C2 #5 3.444 0.105 0.490 -0.385 0.166 4.053 0.067
C5 #8 C4 #7 3.294 0.299 0.813 -0.514 0.623 4.053 0.067
C6 #9 I1 #1 4.840 -0.150 0.065 -0.215 1.355 4.477 0.180
C6 #9 O1 #3 4.010 -0.059 0.042 -0.101 4.895 3.889 0.062
C6 #9 C1 #4 3.610 0.006 0.301 -0.295 -4.123 4.073 0.067
C6 #9 C2 #5 4.644 -0.043 0.011 -0.055 -0.394 4.053 0.067
C6 #9 C3 #6 3.721 -0.038 0.195 -0.234 -1.560 4.053 0.067
C6 #9 C4 #7 4.220 -0.063 0.040 -0.103 -1.551 4.053 0.067
C7 #10 N1 #2 3.986 -0.069 0.060 -0.129 -16.749 3.938 0.070
O2 #11 C5 #8 3.424 0.016 0.300 -0.284 -1.798 3.889 0.062
O3 #12 C5 #8 3.386 0.049 0.373 -0.324 -1.371 3.909 0.064
C8 #13 C6 #9 3.684 -0.029 0.220 -0.249 -1.961 4.053 0.067
C8 #13 O2 #11 2.849 0.863 1.649 -0.786 -13.714 3.747 0.067
C9 #14 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067
C9 #14 C7 #10 3.023 0.833 1.613 -0.780 0.000 3.961 0.068
C9 #14 O2 #11 3.055 0.279 0.781 -0.501 0.000 3.747 0.067
C10 #15 C6 #9 4.640 -0.044 0.011 -0.055 0.000 4.053 0.067
C10 #15 C7 #10 3.665 -0.045 0.180 -0.225 0.000 3.961 0.068
C10 #15 O2 #11 4.315 -0.042 0.010 -0.053 0.000 3.747 0.067
C11 #16 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067
C11 #16 C7 #10 3.023 0.836 1.617 -0.781 0.000 3.961 0.068
C11 #16 O2 #11 3.055 0.278 0.779 -0.501 0.000 3.747 0.067
H21 #17 I1 #1 3.188 0.702 1.336 -0.634 0.000 4.198 0.053
H21 #17 N1 #2 2.852 0.175 0.427 -0.252 0.000 3.563 0.030
H21 #17 O1 #3 3.017 -0.022 0.103 -0.125 0.000 3.280 0.036
H21 #17 C4 #7 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H22 #18 I1 #1 4.585 -0.043 0.017 -0.060 0.000 4.198 0.053
H22 #18 N1 #2 2.886 0.142 0.375 -0.234 0.000 3.563 0.030
H22 #18 O1 #3 2.987 -0.016 0.117 -0.133 0.000 3.280 0.036
H22 #18 C4 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H3 #19 I1 #1 4.067 -0.051 0.080 -0.131 0.000 4.198 0.053
H3 #19 C1 #4 2.761 0.357 0.682 -0.325 0.000 3.633 0.027
H3 #19 C5 #8 2.966 0.191 0.425 -0.235 0.000 3.763 0.025
H3 #19 C6 #9 3.958 -0.023 0.013 -0.036 0.000 3.763 0.025
H3 #19 H21 #17 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H3 #19 H22 #18 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H41 #20 N1 #2 3.452 -0.029 0.044 -0.073 0.000 3.563 0.030
H41 #20 C2 #5 3.034 0.055 0.225 -0.170 0.000 3.599 0.028
H41 #20 H21 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H41 #20 H3 #19 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H42 #21 N1 #2 2.863 0.164 0.410 -0.246 0.000 3.563 0.030
H42 #21 C2 #5 3.581 -0.028 0.030 -0.058 0.000 3.599 0.028
H42 #21 C5 #8 3.189 0.043 0.190 -0.147 0.000 3.763 0.025
H42 #21 C6 #9 3.866 -0.024 0.018 -0.042 0.000 3.763 0.025
H42 #21 H3 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H91 #22 O3 #12 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035
H91 #22 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028
H91 #22 C11 #16 2.838 0.212 0.475 -0.262 0.000 3.599 0.028
H92 #23 C7 #10 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027
H92 #23 O2 #11 3.475 -0.032 0.017 -0.050 0.000 3.280 0.036
H92 #23 O3 #12 2.662 0.207 0.507 -0.299 0.000 3.325 0.035
H92 #23 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H92 #23 C11 #16 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H93 #24 C7 #10 2.874 0.197 0.449 -0.251 0.000 3.633 0.027
H93 #24 O2 #11 2.487 0.486 0.920 -0.434 0.000 3.280 0.036
H93 #24 O3 #12 2.821 0.058 0.264 -0.206 0.000 3.325 0.035
H93 #24 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H93 #24 C11 #16 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H101 #25 O3 #12 3.346 -0.035 0.032 -0.068 0.000 3.325 0.035
H101 #25 C9 #14 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H101 #25 C11 #16 2.762 0.318 0.630 -0.312 0.000 3.599 0.028
H101 #25 H91 #22 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H102 #26 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #26 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035
H102 #26 C9 #14 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H102 #26 C11 #16 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H102 #26 H91 #22 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H102 #26 H92 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H103 #27 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H103 #27 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035
H103 #27 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H103 #27 C11 #16 2.741 0.356 0.683 -0.328 0.000 3.599 0.028
H111 #28 C7 #10 2.873 0.198 0.450 -0.252 0.000 3.633 0.027
H111 #28 O2 #11 2.488 0.485 0.919 -0.434 0.000 3.280 0.036
H111 #28 O3 #12 2.821 0.058 0.264 -0.206 0.000 3.325 0.035
H111 #28 C9 #14 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H111 #28 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H111 #28 H93 #24 2.586 0.013 0.119 -0.106 0.000 2.970 0.022
H112 #29 O3 #12 3.410 -0.034 0.026 -0.060 0.000 3.325 0.035
H112 #29 C9 #14 2.838 0.212 0.475 -0.262 0.000 3.599 0.028
H112 #29 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028
H112 #29 H91 #22 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H112 #29 H101 #25 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H112 #29 H103 #27 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H113 #30 C7 #10 3.239 -0.001 0.115 -0.116 0.000 3.633 0.027
H113 #30 O2 #11 3.475 -0.032 0.017 -0.049 0.000 3.280 0.036
H113 #30 O3 #12 2.662 0.207 0.506 -0.299 0.000 3.325 0.035
H113 #30 C9 #14 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H113 #30 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H113 #30 H103 #27 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEFGIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 7 N1 #3 40 N2 #4 9
N3 #5 67 N4 #6 10 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 1 C8 #14 3 H1 #15 28 H2 #16 5
H3 #17 5 H41 #18 28 H42 #19 28 H5 #20 5
H6 #21 5 H71 #22 5 H72 #23 5 H73 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OXN O2 #2 O=CN N1 #3 NC=C N2 #4 N=N
N3 #5 N2OX N4 #6 NC=O C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CR C8 #14 C=ON H1 #15 HNCC H2 #16 HC
H3 #17 HC H41 #18 HNCO H42 #19 HNCO H5 #20 HC
H6 #21 HC H71 #22 HC H72 #23 HC H73 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.633 O2 #2 -0.570 N1 #3 -0.458 N2 #4 -0.249
N3 #5 0.741 N4 #6 -0.800 C1 #7 0.100 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.099 C8 #14 0.544 H1 #15 0.400 H2 #16 0.150
H3 #17 0.150 H41 #18 0.370 H42 #19 0.370 H5 #20 0.150
H6 #21 0.150 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H41 #18 0.000 H42 #19 0.000 H5 #20 0.000
H6 #21 0.000 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.40441
Bond Stretching 2.26246
Angle Bending 5.67583
Out-of-Plane Bending -0.88848
Stretch-Bend 0.49215
Bond Torsion
Rotatable Bonds 9.42558
Ring Bonds 0.21691
Total Torsion 9.64249
Nonbonded
vdW Repulsion 47.91647
vdW Attraction -22.31459
Net vdW 25.60188
Electrostatic -12.38193
RMS gradient = 1.90E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N3 #5 32 67 0 1.281 1.269 0.012 0.075 7.926
O2 #2 C8 #14 7 3 0 1.224 1.222 0.002 0.005 12.950
N1 #3 N2 #4 40 9 0 1.368 1.352 0.016 0.077 4.382
N1 #3 C1 #7 40 37 0 1.405 1.398 0.007 0.024 6.168
N1 #3 H1 #15 40 28 0 1.025 1.018 0.007 0.026 6.576
N2 #4 N3 #5 9 67 0 1.278 1.258 0.020 0.192 6.752
N3 #5 C7 #13 67 1 0 1.466 1.459 0.007 0.014 4.188
N4 #6 C8 #14 10 3 0 1.368 1.369 -0.001 0.001 5.829
N4 #6 H41 #18 10 28 0 1.012 1.015 -0.003 0.003 6.663
N4 #6 H42 #19 10 28 0 1.009 1.015 -0.006 0.015 6.663
C1 #7 C2 #8 37 37 0 1.401 1.374 0.027 0.281 5.573
C1 #7 C6 #12 37 37 0 1.401 1.374 0.027 0.285 5.573
C2 #8 C3 #9 37 37 0 1.399 1.374 0.025 0.241 5.573
C2 #8 H2 #16 37 5 0 1.088 1.084 0.004 0.005 5.306
C3 #9 C4 #10 37 37 0 1.398 1.374 0.024 0.226 5.573
C3 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #10 C5 #11 37 37 0 1.398 1.374 0.024 0.225 5.573
C4 #10 C8 #14 37 3 1 1.487 1.457 0.030 0.282 4.488
C5 #11 C6 #12 37 37 0 1.401 1.374 0.027 0.271 5.573
C5 #11 H5 #20 37 5 0 1.086 1.084 0.002 0.001 5.306
C6 #12 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #13 H71 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 H72 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 H73 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2625
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #3 C1 9 40 37 0 119.089 112.751 6.338 1.040 1.236
N2 N1 #3 H1 9 40 28 0 113.563 112.549 1.014 0.017 0.774
C1 N1 #3 H1 37 40 28 0 115.812 110.288 5.524 0.426 0.662
N1 N2 #4 N3 40 9 67 0 111.171 108.056 3.115 0.320 1.538
O1 N3 #5 N2 32 67 9 0 125.237 125.531 -0.294 0.003 1.325
O1 N3 #5 C7 32 67 1 0 119.414 119.589 -0.175 0.001 1.233
N2 N3 #5 C7 9 67 1 0 115.338 115.581 -0.243 0.002 1.178
C8 N4 #6 H41 3 10 28 0 115.551 120.277 -4.726 0.291 0.575
C8 N4 #6 H42 3 10 28 0 122.088 120.277 1.811 0.041 0.575
H41 N4 #6 H42 28 10 28 0 117.209 115.630 1.579 0.024 0.435
N1 C1 #7 C2 40 37 37 0 119.178 121.633 -2.455 0.140 1.045
N1 C1 #7 C6 40 37 37 0 122.403 121.633 0.770 0.014 1.045
C2 C1 #7 C6 37 37 37 0 118.154 119.977 -1.823 0.049 0.669
C1 C2 #8 C3 37 37 37 0 120.995 119.977 1.018 0.015 0.669
C1 C2 #8 H2 37 37 5 0 120.290 120.571 -0.281 0.001 0.563
C3 C2 #8 H2 37 37 5 0 118.715 120.571 -1.856 0.043 0.563
C2 C3 #9 C4 37 37 37 0 120.281 119.977 0.304 0.001 0.669
C2 C3 #9 H3 37 37 5 0 119.559 120.571 -1.012 0.013 0.563
C4 C3 #9 H3 37 37 5 0 120.159 120.571 -0.412 0.002 0.563
C3 C4 #10 C5 37 37 37 0 119.289 119.977 -0.688 0.007 0.669
C3 C4 #10 C8 37 37 3 1 118.394 114.475 3.919 0.261 0.798
C5 C4 #10 C8 37 37 3 1 122.298 114.475 7.823 1.012 0.798
C4 C5 #11 C6 37 37 37 0 120.047 119.977 0.070 0.000 0.669
C4 C5 #11 H5 37 37 5 0 121.274 120.571 0.703 0.006 0.563
C6 C5 #11 H5 37 37 5 0 118.645 120.571 -1.926 0.046 0.563
C1 C6 #12 C5 37 37 37 0 121.151 119.977 1.174 0.020 0.669
C1 C6 #12 H6 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C5 C6 #12 H6 37 37 5 0 118.756 120.571 -1.815 0.041 0.563
N3 C7 #13 H71 67 1 5 0 109.209 106.474 2.735 0.118 0.732
N3 C7 #13 H72 67 1 5 0 108.531 106.474 2.057 0.067 0.732
N3 C7 #13 H73 67 1 5 0 108.643 106.474 2.169 0.074 0.732
H71 C7 #13 H72 5 1 5 0 109.883 108.836 1.047 0.012 0.516
H71 C7 #13 H73 5 1 5 0 109.797 108.836 0.961 0.010 0.516
H72 C7 #13 H73 5 1 5 0 110.741 108.836 1.905 0.041 0.516
O2 C8 #14 N4 7 3 10 0 120.677 127.152 -6.475 0.871 0.907
O2 C8 #14 C4 7 3 37 1 121.756 119.968 1.788 0.051 0.734
N4 C8 #14 C4 10 3 37 1 117.538 112.495 5.043 0.592 1.101
TOTAL ANGLE STRAIN ENERGY = 5.6758
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #3 C1 9 40 37 0 119.089 6.338 0.016 0.076 0.300
C1 N1 #3 N2 37 40 9 0 119.089 6.338 0.007 0.036 0.300
N2 N1 #3 H1 9 40 28 0 113.563 1.014 0.016 0.012 0.300
H1 N1 #3 N2 28 40 9 0 113.563 1.014 0.007 0.002 0.100
C1 N1 #3 H1 37 40 28 0 115.812 5.524 0.007 0.044 0.423
H1 N1 #3 C1 28 40 37 0 115.812 5.524 0.007 0.019 0.186
N1 N2 #4 N3 40 9 67 0 111.171 3.115 0.016 0.037 0.300
N3 N2 #4 N1 67 9 40 0 111.171 3.115 0.020 0.048 0.300
O1 N3 #5 N2 32 67 9 0 125.237 -0.294 0.012 -0.003 0.300
N2 N3 #5 O1 9 67 32 0 125.237 -0.294 0.020 -0.004 0.300
O1 N3 #5 C7 32 67 1 0 119.414 -0.175 0.012 -0.002 0.300
C7 N3 #5 O1 1 67 32 0 119.414 -0.175 0.007 -0.001 0.300
N2 N3 #5 C7 9 67 1 0 115.338 -0.243 0.020 -0.004 0.300
C7 N3 #5 N2 1 67 9 0 115.338 -0.243 0.007 -0.001 0.300
C8 N4 #6 H41 3 10 28 0 115.551 -4.726 -0.001 0.002 0.137
H41 N4 #6 C8 28 10 3 0 115.551 -4.726 -0.003 0.002 0.066
C8 N4 #6 H42 3 10 28 0 122.088 1.811 -0.001 -0.001 0.137
H42 N4 #6 C8 28 10 3 0 122.088 1.811 -0.006 -0.002 0.066
H41 N4 #6 H42 28 10 28 0 117.209 1.579 -0.003 -0.001 0.081
H42 N4 #6 H41 28 10 28 0 117.209 1.579 -0.006 -0.002 0.081
N1 C1 #7 C2 40 37 37 0 119.178 -2.455 0.007 -0.041 0.901
C2 C1 #7 N1 37 37 40 0 119.178 -2.455 0.027 -0.072 0.429
N1 C1 #7 C6 40 37 37 0 122.403 0.770 0.007 0.013 0.901
C6 C1 #7 N1 37 37 40 0 122.403 0.770 0.027 0.023 0.429
C2 C1 #7 C6 37 37 37 0 118.154 -1.823 0.027 0.051 -0.411
C6 C1 #7 C2 37 37 37 0 118.154 -1.823 0.027 0.052 -0.411
C1 C2 #8 C3 37 37 37 0 120.995 1.018 0.027 -0.029 -0.411
C3 C2 #8 C1 37 37 37 0 120.995 1.018 0.025 -0.026 -0.411
C1 C2 #8 H2 37 37 5 0 120.290 -0.281 0.027 -0.005 0.250
H2 C2 #8 C1 5 37 37 0 120.290 -0.281 0.004 -0.001 0.279
C3 C2 #8 H2 37 37 5 0 118.715 -1.856 0.025 -0.029 0.250
H2 C2 #8 C3 5 37 37 0 118.715 -1.856 0.004 -0.005 0.279
C2 C3 #9 C4 37 37 37 0 120.281 0.304 0.025 -0.008 -0.411
C4 C3 #9 C2 37 37 37 0 120.281 0.304 0.024 -0.008 -0.411
C2 C3 #9 H3 37 37 5 0 119.559 -1.012 0.025 -0.016 0.250
H3 C3 #9 C2 5 37 37 0 119.559 -1.012 0.005 -0.003 0.279
C4 C3 #9 H3 37 37 5 0 120.159 -0.412 0.024 -0.006 0.250
H3 C3 #9 C4 5 37 37 0 120.159 -0.412 0.005 -0.001 0.279
C3 C4 #10 C5 37 37 37 0 119.289 -0.688 0.024 0.017 -0.411
C5 C4 #10 C3 37 37 37 0 119.289 -0.688 0.024 0.017 -0.411
C3 C4 #10 C8 37 37 3 1 118.394 3.919 0.024 0.052 0.217
C8 C4 #10 C3 3 37 37 1 118.394 3.919 0.030 0.054 0.179
C5 C4 #10 C8 37 37 3 1 122.298 7.823 0.024 0.103 0.217
C8 C4 #10 C5 3 37 37 1 122.298 7.823 0.030 0.107 0.179
C4 C5 #11 C6 37 37 37 0 120.047 0.070 0.024 -0.002 -0.411
C6 C5 #11 C4 37 37 37 0 120.047 0.070 0.027 -0.002 -0.411
C4 C5 #11 H5 37 37 5 0 121.274 0.703 0.024 0.011 0.250
H5 C5 #11 C4 5 37 37 0 121.274 0.703 0.002 0.001 0.279
C6 C5 #11 H5 37 37 5 0 118.645 -1.926 0.027 -0.032 0.250
H5 C5 #11 C6 5 37 37 0 118.645 -1.926 0.002 -0.002 0.279
C1 C6 #12 C5 37 37 37 0 121.151 1.174 0.027 -0.033 -0.411
C5 C6 #12 C1 37 37 37 0 121.151 1.174 0.027 -0.032 -0.411
C1 C6 #12 H6 37 37 5 0 120.090 -0.481 0.027 -0.008 0.250
H6 C6 #12 C1 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C5 C6 #12 H6 37 37 5 0 118.756 -1.815 0.027 -0.030 0.250
H6 C6 #12 C5 5 37 37 0 118.756 -1.815 0.003 -0.004 0.279
N3 C7 #13 H71 67 1 5 0 109.209 2.735 0.007 0.014 0.300
H71 C7 #13 N3 5 1 67 0 109.209 2.735 0.000 0.000 0.100
N3 C7 #13 H72 67 1 5 0 108.531 2.057 0.007 0.011 0.300
H72 C7 #13 N3 5 1 67 0 108.531 2.057 0.000 0.000 0.100
N3 C7 #13 H73 67 1 5 0 108.643 2.169 0.007 0.011 0.300
H73 C7 #13 N3 5 1 67 0 108.643 2.169 0.000 0.000 0.100
H71 C7 #13 H72 5 1 5 0 109.883 1.047 0.000 0.000 0.115
H72 C7 #13 H71 5 1 5 0 109.883 1.047 0.000 0.000 0.115
H71 C7 #13 H73 5 1 5 0 109.797 0.961 0.000 0.000 0.115
H73 C7 #13 H71 5 1 5 0 109.797 0.961 0.000 0.000 0.115
H72 C7 #13 H73 5 1 5 0 110.741 1.905 0.000 0.000 0.115
H73 C7 #13 H72 5 1 5 0 110.741 1.905 0.000 0.000 0.115
O2 C8 #14 N4 7 3 10 0 120.677 -6.475 0.002 -0.030 0.771
N4 C8 #14 O2 10 3 7 0 120.677 -6.475 -0.001 0.007 0.353
O2 C8 #14 C4 7 3 37 2 121.756 1.788 0.002 0.008 0.707
C4 C8 #14 O2 37 3 7 2 121.756 1.788 0.030 0.001 0.007
N4 C8 #14 C4 10 3 37 2 117.538 5.043 -0.001 -0.005 0.300
C4 C8 #14 N4 37 3 10 2 117.538 5.043 0.030 0.116 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4922
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #15 9 40 37 28 34.500 -0.130 -0.005
N2 N1 H1 C1 #7 9 40 28 37 -32.682 -0.117 -0.005
C1 N1 H1 N2 #4 37 40 28 9 33.354 -0.122 -0.005
O1 N3 N2 C7 #13 32 67 9 1 -1.131 0.002 0.070
O1 N3 C7 N2 #4 32 67 1 9 1.061 0.002 0.070
N2 N3 C7 O1 #1 9 67 1 32 -1.022 0.002 0.070
C8 N4 H41 H42 #19 3 10 28 28 -21.893 -0.200 -0.019
C8 N4 H42 H41 #18 3 10 28 28 23.395 -0.228 -0.019
H41 N4 H42 C8 #14 28 10 28 3 -22.226 -0.206 -0.019
N1 C1 C2 C6 #12 40 37 37 37 5.085 0.026 0.046
N1 C1 C6 C2 #8 40 37 37 37 -5.259 0.028 0.046
C2 C1 C6 N1 #3 37 37 37 40 5.035 0.026 0.046
C1 C2 C3 H2 #16 37 37 37 5 -0.101 0.000 0.015
C1 C2 H2 C3 #9 37 37 5 37 0.100 0.000 0.015
C3 C2 H2 C1 #7 37 37 5 37 -0.098 0.000 0.015
C2 C3 C4 H3 #17 37 37 37 5 -0.285 0.000 0.015
C2 C3 H3 C4 #10 37 37 5 37 0.283 0.000 0.015
C4 C3 H3 C2 #8 37 37 5 37 -0.284 0.000 0.015
C3 C4 C5 C8 #14 37 37 37 3 -1.366 0.001 0.027
C3 C4 C8 C5 #11 37 37 3 37 1.354 0.001 0.027
C5 C4 C8 C3 #9 37 37 3 37 -1.409 0.001 0.027
C4 C5 C6 H5 #20 37 37 37 5 -1.839 0.001 0.015
C4 C5 H5 C6 #12 37 37 5 37 1.863 0.001 0.015
C6 C5 H5 C4 #10 37 37 5 37 -1.814 0.001 0.015
C1 C6 C5 H6 #21 37 37 37 5 0.636 0.000 0.015
C1 C6 H6 C5 #11 37 37 5 37 -0.630 0.000 0.015
C5 C6 H6 C1 #7 37 37 5 37 0.621 0.000 0.015
O2 C8 N4 C4 #10 7 3 10 37 -1.722 0.008 0.116
O2 C8 C4 N4 #6 7 3 37 10 1.742 0.008 0.116
N4 C8 C4 O2 #2 10 3 37 7 -1.670 0.007 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8885
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N3 #5 N2 #4 N1 32 67 9 40 0 -2.523 0.023 0.000 12.000 0.000
O1 N3 #5 C7 #13 H71 32 67 1 5 0 3.075 0.000 0.000 0.000 0.000
O1 N3 #5 C7 #13 H72 32 67 1 5 0 -116.702 0.000 0.000 0.000 0.000
O1 N3 #5 C7 #13 H73 32 67 1 5 0 122.815 0.000 0.000 0.000 0.000
O2 C8 #14 N4 #6 H41 7 3 10 28 0 6.379 1.051 1.435 4.975 -0.454
O2 C8 #14 N4 #6 H42 7 3 10 28 0 160.268 0.498 1.435 4.975 -0.454
O2 C8 #14 C4 #10 C3 7 3 37 37 1 -19.109 0.242 0.000 2.256 0.000
O2 C8 #14 C4 #10 C5 7 3 37 37 1 159.289 0.282 0.000 2.256 0.000
N1 N2 #4 N3 #5 C7 40 9 67 1 0 178.729 0.006 0.000 12.000 0.000
N1 C1 #7 C2 #8 C3 40 37 37 37 0 -177.141 0.017 0.000 7.000 0.000
N1 C1 #7 C2 #8 H2 40 37 37 5 0 2.742 0.016 0.000 7.000 0.000
N1 C1 #7 C6 #12 C5 40 37 37 37 0 176.974 0.020 0.000 7.000 0.000
N1 C1 #7 C6 #12 H6 40 37 37 5 0 -2.290 0.011 0.000 7.000 0.000
N2 N1 #3 C1 #7 C2 9 40 37 37 0 -165.760 0.242 0.000 4.000 0.000
N2 N1 #3 C1 #7 C6 9 40 37 37 0 20.266 0.480 0.000 4.000 0.000
N2 N3 #5 C7 #13 H71 9 67 1 5 0 -178.099 0.000 0.000 0.000 0.000
N2 N3 #5 C7 #13 H72 9 67 1 5 0 62.124 0.000 0.000 0.000 0.000
N2 N3 #5 C7 #13 H73 9 67 1 5 0 -58.359 0.000 0.000 0.000 0.000
N3 N2 #4 N1 #3 C1 67 9 40 37 0 151.787 0.805 0.000 3.600 0.000
N3 N2 #4 N1 #3 H1 67 9 40 28 0 9.952 0.108 0.000 3.600 0.000
N4 C8 #14 C4 #10 C3 10 3 37 37 1 158.926 0.323 0.000 2.500 0.000
N4 C8 #14 C4 #10 C5 10 3 37 37 1 -22.676 0.372 0.000 2.500 0.000
C1 C2 #8 C3 #9 C4 37 37 37 37 0 0.716 0.001 0.000 7.000 0.000
C1 C2 #8 C3 #9 H3 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 -0.773 0.001 0.000 7.000 0.000
C1 C6 #12 C5 #11 H5 37 37 37 5 0 -178.677 0.004 0.000 7.000 0.000
C2 C1 #7 N1 #3 H1 37 37 40 28 0 -24.750 3.276 0.715 2.628 3.355
C2 C1 #7 C6 #12 C5 37 37 37 37 0 2.942 0.018 0.000 7.000 0.000
C2 C1 #7 C6 #12 H6 37 37 37 5 0 -176.323 0.029 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 1.516 0.005 0.000 7.000 0.000
C2 C3 #9 C4 #10 C8 37 37 37 3 0 179.963 0.000 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -2.911 0.018 0.000 7.000 0.000
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -1.487 0.005 0.000 7.000 0.000
C3 C4 #10 C5 #11 H5 37 37 37 5 0 176.361 0.028 0.000 7.000 0.000
C4 C3 #9 C2 #8 H2 37 37 37 5 0 -179.169 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H6 37 37 37 5 0 178.501 0.005 0.000 7.000 0.000
C4 C8 #14 N4 #6 H41 37 3 10 28 2 -171.679 0.126 0.000 6.000 0.000
C4 C8 #14 N4 #6 H42 37 3 10 28 2 -17.789 0.560 0.000 6.000 0.000
C5 C4 #10 C3 #9 H3 37 37 37 5 0 -178.155 0.007 0.000 7.000 0.000
C6 C1 #7 N1 #3 H1 37 37 40 28 0 161.276 1.033 0.715 2.628 3.355
C6 C1 #7 C2 #8 H2 37 37 37 5 0 176.973 0.020 0.000 7.000 0.000
C6 C5 #11 C4 #10 C8 37 37 37 3 0 -179.871 0.000 0.000 7.000 0.000
C8 C4 #10 C3 #9 H3 3 37 37 5 0 0.293 0.000 0.000 7.000 0.000
C8 C4 #10 C5 #11 H5 3 37 37 5 0 -2.023 0.009 0.000 7.000 0.000
H2 C2 #8 C3 #9 H3 5 37 37 5 0 0.504 0.001 0.000 7.000 0.000
H5 C5 #11 C6 #12 H6 5 37 37 5 0 0.597 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.6425
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
22.646 25.602 47.916 -22.315 -12.382 9.426
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O1 #1 2.522 4.030 5.944 -1.915 28.071 3.767 0.072
C1 #7 O1 #1 3.835 -0.062 0.095 -0.157 -5.411 3.955 0.064
C1 #7 N3 #5 3.439 0.097 0.477 -0.380 5.290 4.035 0.067
C2 #8 O2 #2 4.219 -0.051 0.023 -0.075 6.651 3.916 0.061
C2 #8 N2 #4 3.653 -0.029 0.217 -0.246 2.512 4.015 0.066
C2 #8 N3 #5 4.519 -0.049 0.015 -0.064 -8.079 4.035 0.067
C3 #9 O2 #2 2.828 1.513 2.511 -0.998 7.398 3.916 0.061
C3 #9 N1 #3 3.710 -0.036 0.207 -0.243 4.551 4.055 0.068
C3 #9 N4 #6 3.677 -0.026 0.230 -0.257 8.018 4.055 0.068
C4 #10 N1 #3 4.230 -0.064 0.039 -0.103 -3.063 4.055 0.068
C4 #10 C1 #7 2.826 3.553 5.280 -1.727 0.747 4.193 0.068
C5 #11 O2 #2 3.615 -0.039 0.166 -0.205 5.810 3.916 0.061
C5 #11 N1 #3 3.738 -0.042 0.188 -0.231 4.516 4.055 0.068
C5 #11 N2 #4 4.247 -0.060 0.032 -0.092 2.886 4.015 0.066
C5 #11 N4 #6 2.905 1.852 3.023 -1.171 10.112 4.055 0.068
C5 #11 C2 #8 2.788 4.053 5.934 -1.880 1.974 4.193 0.068
C6 #12 N2 #4 2.852 1.995 3.203 -1.209 3.205 4.015 0.066
C6 #12 N3 #5 4.082 -0.067 0.058 -0.125 -8.933 4.035 0.067
C6 #12 N4 #6 4.292 -0.061 0.033 -0.094 9.177 4.055 0.068
C6 #12 C3 #9 2.784 4.113 6.011 -1.898 1.977 4.193 0.068
C7 #13 N1 #3 3.538 -0.023 0.246 -0.270 -3.147 3.914 0.070
C7 #13 C1 #7 4.673 -0.043 0.011 -0.054 0.696 4.075 0.067
C8 #14 C1 #7 4.313 -0.061 0.034 -0.095 4.139 4.095 0.067
C8 #14 C2 #8 3.773 -0.041 0.187 -0.228 -5.314 4.095 0.067
C8 #14 C6 #12 3.805 -0.048 0.169 -0.216 -5.270 4.095 0.067
H1 #15 O1 #1 2.034 0.078 0.219 -0.141 -40.350 2.494 0.019
H1 #15 N3 #5 2.261 0.007 0.090 -0.083 31.941 2.582 0.017
H1 #15 C2 #8 2.593 0.394 0.758 -0.364 -5.654 3.403 0.031
H1 #15 C6 #12 3.331 -0.031 0.041 -0.072 -4.420 3.403 0.031
H2 #16 N1 #3 2.651 0.513 0.916 -0.403 -6.334 3.563 0.030
H2 #16 C4 #10 3.402 -0.005 0.095 -0.100 0.933 3.793 0.025
H2 #16 C5 #11 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H2 #16 C6 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H2 #16 H1 #15 2.408 0.020 0.131 -0.111 8.107 2.792 0.021
H3 #17 O2 #2 2.542 0.357 0.735 -0.378 -10.954 3.280 0.036
H3 #17 C1 #7 3.417 -0.007 0.090 -0.097 1.077 3.793 0.025
H3 #17 C5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #17 C6 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H3 #17 C8 #14 2.678 0.534 0.929 -0.395 7.447 3.633 0.027
H3 #17 H2 #16 2.459 0.066 0.213 -0.147 2.234 2.970 0.022
H41 #18 O2 #2 2.436 -0.019 0.020 -0.039 -21.132 2.443 0.019
H41 #18 C4 #10 3.342 -0.031 0.039 -0.070 2.342 3.403 0.031
H42 #19 C4 #10 2.653 0.283 0.597 -0.315 2.938 3.403 0.031
H42 #19 C5 #11 2.681 0.240 0.534 -0.294 -6.748 3.403 0.031
H5 #20 N4 #6 2.647 0.524 0.931 -0.407 -14.776 3.563 0.030
H5 #20 C1 #7 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #20 C2 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #20 C3 #9 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H5 #20 C8 #14 2.776 0.332 0.645 -0.313 7.188 3.633 0.027
H5 #20 H42 #19 2.217 0.142 0.331 -0.189 8.130 2.792 0.021
H6 #21 N1 #3 2.711 0.381 0.730 -0.349 -6.197 3.563 0.030
H6 #21 N2 #4 2.564 0.627 1.084 -0.457 -4.744 3.489 0.031
H6 #21 N3 #5 3.806 -0.026 0.011 -0.037 9.571 3.526 0.030
H6 #21 C2 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #21 C3 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #21 C4 #10 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025
H6 #21 H5 #20 2.444 0.075 0.228 -0.153 2.247 2.970 0.022
H71 #22 O1 #1 2.456 0.762 1.293 -0.531 0.000 3.368 0.034
H71 #22 N2 #4 3.227 -0.021 0.083 -0.104 0.000 3.489 0.031
H72 #23 O1 #1 3.053 -0.013 0.117 -0.131 0.000 3.368 0.034
H72 #23 N2 #4 2.619 0.479 0.879 -0.399 0.000 3.489 0.031
H73 #24 O1 #1 3.089 -0.019 0.102 -0.121 0.000 3.368 0.034
H73 #24 N1 #3 3.857 -0.025 0.011 -0.035 0.000 3.563 0.030
H73 #24 N2 #4 2.595 0.542 0.965 -0.424 0.000 3.489 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEFLEF
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 8
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 13
PI PAIR ON SP2-N 19
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C7 #1 1 N1 #2 10 N11 #3 45 O12 #4 32
O13 #5 32 C2 #6 3 O21 #7 7 N3 #8 10
C31 #9 3 C33 #10 1 O32 #11 7 C8 #12 1
N4 #13 10 N41 #14 45 O43 #15 32 O42 #16 32
C5 #17 3 O51 #18 7 N6 #19 10 C61 #20 3
C62 #21 1 O63 #22 7 H1 #23 5 H2 #24 5
H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5
H7 #29 5 H8 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C7 #1 CR N1 #2 NC=O N11 #3 NO2 O12 #4 O2N
O13 #5 O2N C2 #6 CONN O21 #7 O=CN N3 #8 NC=O
C31 #9 C=ON C33 #10 CR O32 #11 O=CN C8 #12 CR
N4 #13 NC=O N41 #14 NO2 O43 #15 O2N O42 #16 O2N
C5 #17 CONN O51 #18 O=CN N6 #19 NC=O C61 #20 C=ON
C62 #21 CR O63 #22 O=CN H1 #23 HC H2 #24 HC
H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC
H7 #29 HC H8 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C7 #1 0.600 N1 #2 -0.344 N11 #3 1.024 O12 #4 -0.520
O13 #5 -0.520 C2 #6 0.690 O21 #7 -0.570 N3 #8 -0.420
C31 #9 0.569 C33 #10 0.061 O32 #11 -0.570 C8 #12 0.600
N4 #13 -0.344 N41 #14 1.024 O43 #15 -0.520 O42 #16 -0.520
C5 #17 0.690 O51 #18 -0.570 N6 #19 -0.420 C61 #20 0.569
C62 #21 0.061 O63 #22 -0.570 H1 #23 0.000 H2 #24 0.000
H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000
H7 #29 0.000 H8 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C7 #1 0.000 N1 #2 0.000 N11 #3 0.000 O12 #4 0.000
O13 #5 0.000 C2 #6 0.000 O21 #7 0.000 N3 #8 0.000
C31 #9 0.000 C33 #10 0.000 O32 #11 0.000 C8 #12 0.000
N4 #13 0.000 N41 #14 0.000 O43 #15 0.000 O42 #16 0.000
C5 #17 0.000 O51 #18 0.000 N6 #19 0.000 C61 #20 0.000
C62 #21 0.000 O63 #22 0.000 H1 #23 0.000 H2 #24 0.000
H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000
H7 #29 0.000 H8 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -296.27657
Bond Stretching 2.72012
Angle Bending 31.14536
Out-of-Plane Bending -4.93542
Stretch-Bend -4.33237
Bond Torsion
Rotatable Bonds 10.60822
Ring Bonds 18.44929
Total Torsion 29.05751
Nonbonded
vdW Repulsion 74.56174
vdW Attraction -43.85261
Net vdW 30.70913
Electrostatic -380.64089
RMS gradient = 2.63E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C7 #1 N1 #2 1 10 0 1.435 1.436 -0.001 0.001 4.664
C7 #1 C8 #12 1 1 0 1.537 1.508 0.029 0.238 4.258
C7 #1 N6 #19 1 10 0 1.451 1.436 0.015 0.072 4.664
C7 #1 H2 #24 1 5 0 1.097 1.093 0.004 0.007 4.766
N1 #2 N11 #3 10 45 0 1.389 1.402 -0.013 0.043 3.524
N1 #2 C2 #6 10 3 0 1.385 1.369 0.016 0.109 5.829
N11 #3 O12 #4 45 32 0 1.230 1.233 -0.003 0.005 9.420
N11 #3 O13 #5 45 32 0 1.226 1.233 -0.007 0.036 9.420
C2 #6 O21 #7 3 7 0 1.219 1.222 -0.003 0.009 12.950
C2 #6 N3 #8 3 10 0 1.414 1.369 0.045 0.780 5.829
N3 #8 C31 #9 10 3 0 1.380 1.369 0.011 0.051 5.829
N3 #8 C8 #12 10 1 0 1.451 1.436 0.015 0.072 4.664
C31 #9 C33 #10 3 1 0 1.506 1.492 0.014 0.062 4.190
C31 #9 O32 #11 3 7 0 1.230 1.222 0.008 0.065 12.950
C33 #10 H6 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C33 #10 H7 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C33 #10 H8 #30 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #12 N4 #13 1 10 0 1.435 1.436 -0.001 0.001 4.664
C8 #12 H1 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
N4 #13 N41 #14 10 45 0 1.389 1.402 -0.013 0.043 3.524
N4 #13 C5 #17 10 3 0 1.385 1.369 0.016 0.109 5.829
N41 #14 O43 #15 45 32 0 1.230 1.233 -0.003 0.005 9.420
N41 #14 O42 #16 45 32 0 1.226 1.233 -0.007 0.037 9.420
C5 #17 O51 #18 3 7 0 1.219 1.222 -0.003 0.010 12.950
C5 #17 N6 #19 3 10 0 1.414 1.369 0.045 0.782 5.829
N6 #19 C61 #20 10 3 0 1.380 1.369 0.011 0.050 5.829
C61 #20 C62 #21 3 1 0 1.507 1.492 0.015 0.062 4.190
C61 #20 O63 #22 3 7 0 1.230 1.222 0.008 0.065 12.950
C62 #21 H3 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C62 #21 H4 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C62 #21 H5 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.7201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C7 #1 C8 10 1 1 0 101.552 109.960 -8.408 1.723 1.050
N1 C7 #1 N6 10 1 10 0 114.639 111.995 2.644 0.179 1.191
N1 C7 #1 H2 10 1 5 0 109.132 107.646 1.486 0.035 0.740
C8 C7 #1 N6 1 1 10 0 105.040 109.960 -4.920 0.576 1.050
C8 C7 #1 H2 1 1 5 0 110.673 110.549 0.124 0.000 0.636
N6 C7 #1 H2 10 1 5 0 114.870 107.646 7.224 0.804 0.740
C7 N1 #2 N11 1 10 45 0 118.783 109.599 9.184 2.194 1.268
C7 N1 #2 C2 1 10 3 0 112.277 119.600 -7.323 1.015 0.821
N11 N1 #2 C2 45 10 3 0 122.752 113.447 9.305 2.151 1.212
N1 N11 #3 O12 10 45 32 0 114.686 112.194 2.492 0.211 1.578
N1 N11 #3 O13 10 45 32 0 116.997 112.194 4.803 0.771 1.578
O12 N11 #3 O13 32 45 32 0 128.297 128.036 0.261 0.002 1.467
N1 C2 #6 O21 10 3 7 0 128.638 127.152 1.486 0.043 0.907
N1 C2 #6 N3 10 3 10 0 107.553 114.923 -7.370 2.018 1.612
O21 C2 #6 N3 7 3 10 0 123.776 127.152 -3.376 0.232 0.907
C2 N3 #8 C31 3 10 3 0 119.188 120.274 -1.086 0.018 0.709
C2 N3 #8 C8 3 10 1 0 108.857 119.600 -10.743 2.233 0.821
C31 N3 #8 C8 3 10 1 0 117.984 119.600 -1.616 0.048 0.821
N3 C31 #9 C33 10 3 1 0 116.747 112.735 4.012 0.337 0.984
N3 C31 #9 O32 10 3 7 0 121.489 127.152 -5.663 0.663 0.907
C33 C31 #9 O32 1 3 7 0 121.685 124.410 -2.725 0.156 0.938
C31 C33 #10 H6 3 1 5 0 109.720 108.385 1.335 0.025 0.650
C31 C33 #10 H7 3 1 5 0 108.925 108.385 0.540 0.004 0.650
C31 C33 #10 H8 3 1 5 0 111.015 108.385 2.630 0.097 0.650
H6 C33 #10 H7 5 1 5 0 109.348 108.836 0.512 0.003 0.516
H6 C33 #10 H8 5 1 5 0 110.088 108.836 1.252 0.018 0.516
H7 C33 #10 H8 5 1 5 0 107.699 108.836 -1.137 0.015 0.516
C7 C8 #12 N3 1 1 10 0 105.038 109.960 -4.922 0.577 1.050
C7 C8 #12 N4 1 1 10 0 101.549 109.960 -8.411 1.724 1.050
C7 C8 #12 H1 1 1 5 0 110.679 110.549 0.130 0.000 0.636
N3 C8 #12 N4 10 1 10 0 114.633 111.995 2.638 0.178 1.191
N3 C8 #12 H1 10 1 5 0 114.874 107.646 7.228 0.805 0.740
N4 C8 #12 H1 10 1 5 0 109.133 107.646 1.487 0.036 0.740
C8 N4 #13 N41 1 10 45 0 118.783 109.599 9.184 2.194 1.268
C8 N4 #13 C5 1 10 3 0 112.278 119.600 -7.322 1.014 0.821
N41 N4 #13 C5 45 10 3 0 122.750 113.447 9.303 2.150 1.212
N4 N41 #14 O43 10 45 32 0 114.684 112.194 2.490 0.211 1.578
N4 N41 #14 O42 10 45 32 0 116.998 112.194 4.804 0.771 1.578
O43 N41 #14 O42 32 45 32 0 128.298 128.036 0.262 0.002 1.467
N4 C5 #17 O51 10 3 7 0 128.639 127.152 1.487 0.043 0.907
N4 C5 #17 N6 10 3 10 0 107.550 114.923 -7.373 2.020 1.612
O51 C5 #17 N6 7 3 10 0 123.778 127.152 -3.374 0.232 0.907
C7 N6 #19 C5 1 10 3 0 108.856 119.600 -10.744 2.234 0.821
C7 N6 #19 C61 1 10 3 0 117.988 119.600 -1.612 0.047 0.821
C5 N6 #19 C61 3 10 3 0 119.193 120.274 -1.081 0.018 0.709
N6 C61 #20 C62 10 3 1 0 116.744 112.735 4.009 0.337 0.984
N6 C61 #20 O63 10 3 7 0 121.491 127.152 -5.661 0.662 0.907
C62 C61 #20 O63 1 3 7 0 121.685 124.410 -2.725 0.156 0.938
C61 C62 #21 H3 3 1 5 0 109.718 108.385 1.333 0.025 0.650
C61 C62 #21 H4 3 1 5 0 108.923 108.385 0.538 0.004 0.650
C61 C62 #21 H5 3 1 5 0 111.019 108.385 2.634 0.097 0.650
H3 C62 #21 H4 5 1 5 0 109.340 108.836 0.504 0.003 0.516
H3 C62 #21 H5 5 1 5 0 110.090 108.836 1.254 0.018 0.516
H4 C62 #21 H5 5 1 5 0 107.704 108.836 -1.132 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 31.1454
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C7 #1 C8 10 1 1 0 101.552 -8.408 -0.001 0.010 0.338
C8 C7 #1 N1 1 1 10 0 101.552 -8.408 0.029 -0.113 0.187
N1 C7 #1 N6 10 1 10 0 114.639 2.644 -0.001 -0.003 0.300
N6 C7 #1 N1 10 1 10 0 114.639 2.644 0.015 0.030 0.300
N1 C7 #1 H2 10 1 5 0 109.132 1.486 -0.001 -0.001 0.261
H2 C7 #1 N1 5 1 10 0 109.132 1.486 0.004 0.001 0.043
C8 C7 #1 N6 1 1 10 0 105.040 -4.920 0.029 -0.066 0.187
N6 C7 #1 C8 10 1 1 0 105.040 -4.920 0.015 -0.062 0.338
C8 C7 #1 H2 1 1 5 0 110.673 0.124 0.029 0.002 0.227
H2 C7 #1 C8 5 1 1 0 110.673 0.124 0.004 0.000 0.070
N6 C7 #1 H2 10 1 5 0 114.870 7.224 0.015 0.070 0.261
H2 C7 #1 N6 5 1 10 0 114.870 7.224 0.004 0.003 0.043
C7 N1 #2 N11 1 10 45 0 118.783 9.184 -0.001 -0.010 0.300
N11 N1 #2 C7 45 10 1 0 118.783 9.184 -0.013 -0.089 0.300
C7 N1 #2 C2 1 10 3 0 112.277 -7.323 -0.001 -0.001 -0.021
C2 N1 #2 C7 3 10 1 0 112.277 -7.323 0.016 -0.103 0.340
N11 N1 #2 C2 45 10 3 0 122.752 9.305 -0.013 -0.090 0.300
C2 N1 #2 N11 3 10 45 0 122.752 9.305 0.016 0.115 0.300
N1 N11 #3 O12 10 45 32 0 114.686 2.492 -0.013 -0.024 0.300
O12 N11 #3 N1 32 45 10 0 114.686 2.492 -0.003 -0.005 0.300
N1 N11 #3 O13 10 45 32 0 116.997 4.803 -0.013 -0.046 0.300
O13 N11 #3 N1 32 45 10 0 116.997 4.803 -0.007 -0.026 0.300
O12 N11 #3 O13 32 45 32 0 128.297 0.261 -0.003 -0.001 0.300
O13 N11 #3 O12 32 45 32 0 128.297 0.261 -0.007 -0.001 0.300
N1 C2 #6 O21 10 3 7 0 128.638 1.486 0.016 0.022 0.353
O21 C2 #6 N1 7 3 10 0 128.638 1.486 -0.003 -0.009 0.771
N1 C2 #6 N3 10 3 10 0 107.553 -7.370 0.016 -0.319 1.050
N3 C2 #6 N1 10 3 10 0 107.553 -7.370 0.045 -0.876 1.050
O21 C2 #6 N3 7 3 10 0 123.776 -3.376 -0.003 0.021 0.771
N3 C2 #6 O21 10 3 7 0 123.776 -3.376 0.045 -0.135 0.353
C2 N3 #8 C31 3 10 3 0 119.188 -1.086 0.045 0.027 -0.219
C31 N3 #8 C2 3 10 3 0 119.188 -1.086 0.011 0.007 -0.219
C2 N3 #8 C8 3 10 1 0 108.857 -10.743 0.045 -0.414 0.340
C8 N3 #8 C2 1 10 3 0 108.857 -10.743 0.015 0.008 -0.021
C31 N3 #8 C8 3 10 1 0 117.984 -1.616 0.011 -0.015 0.340
C8 N3 #8 C31 1 10 3 0 117.984 -1.616 0.015 0.001 -0.021
N3 C31 #9 C33 10 3 1 0 116.747 4.012 0.011 0.082 0.732
C33 C31 #9 N3 1 3 10 0 116.747 4.012 0.014 0.033 0.223
N3 C31 #9 O32 10 3 7 0 121.489 -5.663 0.011 -0.056 0.353
O32 C31 #9 N3 7 3 10 0 121.489 -5.663 0.008 -0.093 0.771
C33 C31 #9 O32 1 3 7 0 121.685 -2.725 0.014 -0.015 0.154
O32 C31 #9 C33 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856
C31 C33 #10 H6 3 1 5 0 109.720 1.335 0.014 0.008 0.157
H6 C33 #10 C31 5 1 3 0 109.720 1.335 0.000 0.000 0.115
C31 C33 #10 H7 3 1 5 0 108.925 0.540 0.014 0.003 0.157
H7 C33 #10 C31 5 1 3 0 108.925 0.540 0.001 0.000 0.115
C31 C33 #10 H8 3 1 5 0 111.015 2.630 0.014 0.015 0.157
H8 C33 #10 C31 5 1 3 0 111.015 2.630 0.000 0.000 0.115
H6 C33 #10 H7 5 1 5 0 109.348 0.512 0.000 0.000 0.115
H7 C33 #10 H6 5 1 5 0 109.348 0.512 0.001 0.000 0.115
H6 C33 #10 H8 5 1 5 0 110.088 1.252 0.000 0.000 0.115
H8 C33 #10 H6 5 1 5 0 110.088 1.252 0.000 0.000 0.115
H7 C33 #10 H8 5 1 5 0 107.699 -1.137 0.001 0.000 0.115
H8 C33 #10 H7 5 1 5 0 107.699 -1.137 0.000 0.000 0.115
C7 C8 #12 N3 1 1 10 0 105.038 -4.922 0.029 -0.066 0.187
N3 C8 #12 C7 10 1 1 0 105.038 -4.922 0.015 -0.062 0.338
C7 C8 #12 N4 1 1 10 0 101.549 -8.411 0.029 -0.113 0.187
N4 C8 #12 C7 10 1 1 0 101.549 -8.411 -0.001 0.010 0.338
C7 C8 #12 H1 1 1 5 0 110.679 0.130 0.029 0.002 0.227
H1 C8 #12 C7 5 1 1 0 110.679 0.130 0.004 0.000 0.070
N3 C8 #12 N4 10 1 10 0 114.633 2.638 0.015 0.030 0.300
N4 C8 #12 N3 10 1 10 0 114.633 2.638 -0.001 -0.003 0.300
N3 C8 #12 H1 10 1 5 0 114.874 7.228 0.015 0.071 0.261
H1 C8 #12 N3 5 1 10 0 114.874 7.228 0.004 0.003 0.043
N4 C8 #12 H1 10 1 5 0 109.133 1.487 -0.001 -0.001 0.261
H1 C8 #12 N4 5 1 10 0 109.133 1.487 0.004 0.001 0.043
C8 N4 #13 N41 1 10 45 0 118.783 9.184 -0.001 -0.009 0.300
N41 N4 #13 C8 45 10 1 0 118.783 9.184 -0.013 -0.089 0.300
C8 N4 #13 C5 1 10 3 0 112.278 -7.322 -0.001 -0.001 -0.021
C5 N4 #13 C8 3 10 1 0 112.278 -7.322 0.016 -0.103 0.340
N41 N4 #13 C5 45 10 3 0 122.750 9.303 -0.013 -0.090 0.300
C5 N4 #13 N41 3 10 45 0 122.750 9.303 0.016 0.115 0.300
N4 N41 #14 O43 10 45 32 0 114.684 2.490 -0.013 -0.024 0.300
O43 N41 #14 N4 32 45 10 0 114.684 2.490 -0.003 -0.005 0.300
N4 N41 #14 O42 10 45 32 0 116.998 4.804 -0.013 -0.046 0.300
O42 N41 #14 N4 32 45 10 0 116.998 4.804 -0.007 -0.027 0.300
O43 N41 #14 O42 32 45 32 0 128.298 0.262 -0.003 -0.001 0.300
O42 N41 #14 O43 32 45 32 0 128.298 0.262 -0.007 -0.001 0.300
N4 C5 #17 O51 10 3 7 0 128.639 1.487 0.016 0.022 0.353
O51 C5 #17 N4 7 3 10 0 128.639 1.487 -0.003 -0.009 0.771
N4 C5 #17 N6 10 3 10 0 107.550 -7.373 0.016 -0.319 1.050
N6 C5 #17 N4 10 3 10 0 107.550 -7.373 0.045 -0.878 1.050
O51 C5 #17 N6 7 3 10 0 123.778 -3.374 -0.003 0.021 0.771
N6 C5 #17 O51 10 3 7 0 123.778 -3.374 0.045 -0.135 0.353
C7 N6 #19 C5 1 10 3 0 108.856 -10.744 0.015 0.008 -0.021
C5 N6 #19 C7 3 10 1 0 108.856 -10.744 0.045 -0.414 0.340
C7 N6 #19 C61 1 10 3 0 117.988 -1.612 0.015 0.001 -0.021
C61 N6 #19 C7 3 10 1 0 117.988 -1.612 0.011 -0.015 0.340
C5 N6 #19 C61 3 10 3 0 119.193 -1.081 0.045 0.027 -0.219
C61 N6 #19 C5 3 10 3 0 119.193 -1.081 0.011 0.007 -0.219
N6 C61 #20 C62 10 3 1 0 116.744 4.009 0.011 0.082 0.732
C62 C61 #20 N6 1 3 10 0 116.744 4.009 0.015 0.033 0.223
N6 C61 #20 O63 10 3 7 0 121.491 -5.661 0.011 -0.056 0.353
O63 C61 #20 N6 7 3 10 0 121.491 -5.661 0.008 -0.092 0.771
C62 C61 #20 O63 1 3 7 0 121.685 -2.725 0.015 -0.015 0.154
O63 C61 #20 C62 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856
C61 C62 #21 H3 3 1 5 0 109.718 1.333 0.015 0.008 0.157
H3 C62 #21 C61 5 1 3 0 109.718 1.333 0.000 0.000 0.115
C61 C62 #21 H4 3 1 5 0 108.923 0.538 0.015 0.003 0.157
H4 C62 #21 C61 5 1 3 0 108.923 0.538 0.001 0.000 0.115
C61 C62 #21 H5 3 1 5 0 111.019 2.634 0.015 0.015 0.157
H5 C62 #21 C61 5 1 3 0 111.019 2.634 0.000 0.000 0.115
H3 C62 #21 H4 5 1 5 0 109.340 0.504 0.000 0.000 0.115
H4 C62 #21 H3 5 1 5 0 109.340 0.504 0.001 0.000 0.115
H3 C62 #21 H5 5 1 5 0 110.090 1.254 0.000 0.000 0.115
H5 C62 #21 H3 5 1 5 0 110.090 1.254 0.000 0.000 0.115
H4 C62 #21 H5 5 1 5 0 107.704 -1.132 0.001 0.000 0.115
H5 C62 #21 H4 5 1 5 0 107.704 -1.132 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -4.3324
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C7 N1 N11 C2 #6 1 10 45 3 -24.715 -0.268 -0.020
C7 N1 C2 N11 #3 1 10 3 45 23.329 -0.239 -0.020
N11 N1 C2 C7 #1 45 10 3 1 -25.831 -0.293 -0.020
N1 N11 O12 O13 #5 10 45 32 32 1.321 0.006 0.150
N1 N11 O13 O12 #4 10 45 32 32 -1.347 0.006 0.150
O12 N11 O13 N1 #2 32 45 32 10 1.529 0.008 0.150
N1 C2 O21 N3 #8 10 3 7 10 1.974 0.010 0.113
N1 C2 N3 O21 #7 10 3 10 7 -1.617 0.006 0.113
O21 C2 N3 N1 #2 7 3 10 10 1.855 0.009 0.113
C2 N3 C31 C8 #12 3 10 3 1 -38.056 -0.635 -0.020
C2 N3 C8 C31 #9 3 10 1 3 34.658 -0.527 -0.020
C31 N3 C8 C2 #6 3 10 1 3 -37.547 -0.618 -0.020
N3 C31 C33 O32 #11 10 3 1 7 -2.714 0.021 0.129
N3 C31 O32 C33 #10 10 3 7 1 2.842 0.023 0.129
C33 C31 O32 N3 #8 1 3 7 10 -2.848 0.023 0.129
C8 N4 N41 C5 #17 1 10 45 3 -24.717 -0.268 -0.020
C8 N4 C5 N41 #14 1 10 3 45 23.331 -0.239 -0.020
N41 N4 C5 C8 #12 45 10 3 1 -25.833 -0.293 -0.020
N4 N41 O43 O42 #16 10 45 32 32 1.324 0.006 0.150
N4 N41 O42 O43 #15 10 45 32 32 -1.350 0.006 0.150
O43 N41 O42 N4 #13 32 45 32 10 1.533 0.008 0.150
N4 C5 O51 N6 #19 10 3 7 10 1.962 0.010 0.113
N4 C5 N6 O51 #18 10 3 10 7 -1.608 0.006 0.113
O51 C5 N6 N4 #13 7 3 10 10 1.844 0.008 0.113
C7 N6 C5 C61 #20 1 10 3 3 -34.649 -0.526 -0.020
C7 N6 C61 C5 #17 1 10 3 3 37.538 -0.618 -0.020
C5 N6 C61 C7 #1 3 10 3 1 -38.047 -0.635 -0.020
N6 C61 C62 O63 #22 10 3 1 7 -2.718 0.021 0.129
N6 C61 O63 C62 #21 10 3 7 1 2.847 0.023 0.129
C62 C61 O63 N6 #19 1 3 7 10 -2.852 0.023 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.9354
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C7 N1 #2 N11 #3 O12 1 10 45 32 0 -13.250 0.315 0.000 6.000 0.000
C7 N1 #2 N11 #3 O13 1 10 45 32 0 168.233 0.250 0.000 6.000 0.000
C7 N1 #2 C2 #6 O21 1 10 3 7 0 -170.423 0.163 -0.319 6.294 -0.147
C7 N1 #2 C2 #6 N3 1 10 3 10 5 11.647 0.245 0.000 6.000 0.000
C7 C8 #12 N3 #8 C2 1 1 10 3 5 -15.387 0.000 0.000 0.000 0.000
C7 C8 #12 N3 #8 C31 1 1 10 3 0 124.524 1.183 -1.027 0.694 0.948
C7 C8 #12 N4 #13 N41 1 1 10 45 0 -173.425 0.009 0.000 0.000 0.300
C7 C8 #12 N4 #13 C5 1 1 10 3 5 -20.288 0.000 0.000 0.000 0.000
C7 N6 #19 C5 #17 N4 1 10 3 10 5 3.252 0.019 0.000 6.000 0.000
C7 N6 #19 C5 #17 O51 1 10 3 7 0 -174.814 0.048 -0.319 6.294 -0.147
C7 N6 #19 C61 #20 C62 1 10 3 1 0 168.828 0.279 0.647 6.159 0.507
C7 N6 #19 C61 #20 O63 1 10 3 7 0 -14.359 -0.054 -0.319 6.294 -0.147
N1 C7 #1 C8 #12 N3 10 1 1 10 5 20.885 1.186 0.200 -0.800 1.500
N1 C7 #1 C8 #12 N4 10 1 1 10 0 -98.812 0.217 0.000 0.000 0.300
N1 C7 #1 C8 #12 H1 10 1 1 5 0 145.422 0.264 0.000 0.000 0.427
N1 C7 #1 N6 #19 C5 10 1 10 3 0 95.172 0.634 0.000 0.000 1.000
N1 C7 #1 N6 #19 C61 10 1 10 3 0 -124.906 0.984 0.000 0.000 1.000
N1 C2 #6 N3 #8 C31 10 3 10 3 0 -136.111 2.884 0.000 6.000 0.000
N1 C2 #6 N3 #8 C8 10 3 10 1 5 3.242 0.019 0.000 6.000 0.000
N11 N1 #2 C7 #1 C8 45 10 1 1 0 -173.424 0.009 0.000 0.000 0.300
N11 N1 #2 C7 #1 N6 45 10 1 10 0 73.923 0.038 0.000 0.000 0.300
N11 N1 #2 C7 #1 H2 45 10 1 5 0 -56.532 0.002 0.000 0.000 0.300
N11 N1 #2 C2 #6 O21 45 10 3 7 0 -18.514 0.605 0.000 6.000 0.000
N11 N1 #2 C2 #6 N3 45 10 3 10 0 163.556 0.481 0.000 6.000 0.000
O12 N11 #3 N1 #2 C2 32 45 10 3 0 -163.438 0.488 0.000 6.000 0.000
O13 N11 #3 N1 #2 C2 32 45 10 3 0 18.044 0.576 0.000 6.000 0.000
C2 N1 #2 C7 #1 C8 3 10 1 1 5 -20.285 0.000 0.000 0.000 0.000
C2 N1 #2 C7 #1 N6 3 10 1 10 0 -132.938 0.890 0.000 0.000 1.000
C2 N1 #2 C7 #1 H2 3 10 1 5 0 96.607 0.430 -2.099 1.363 0.021
C2 N3 #8 C31 #9 C33 3 10 3 1 0 -55.439 4.069 0.000 6.000 0.000
C2 N3 #8 C31 #9 O32 3 10 3 7 0 121.378 -0.385 0.776 -0.585 -0.145
C2 N3 #8 C8 #12 N4 3 10 1 10 0 95.177 0.634 0.000 0.000 1.000
C2 N3 #8 C8 #12 H1 3 10 1 5 0 -137.231 0.366 -2.099 1.363 0.021
O21 C2 #6 N3 #8 C31 7 3 10 3 0 45.834 0.338 0.776 -0.585 -0.145
O21 C2 #6 N3 #8 C8 7 3 10 1 0 -174.813 0.048 -0.319 6.294 -0.147
N3 C31 #9 C33 #10 H6 10 3 1 5 0 93.461 0.548 -0.412 0.693 0.087
N3 C31 #9 C33 #10 H7 10 3 1 5 0 -146.873 0.224 -0.412 0.693 0.087
N3 C31 #9 C33 #10 H8 10 3 1 5 0 -28.447 -0.183 -0.412 0.693 0.087
N3 C8 #12 C7 #1 N6 10 1 1 10 0 140.590 0.221 0.000 0.000 0.300
N3 C8 #12 C7 #1 H2 10 1 1 5 0 -94.880 0.267 0.000 0.000 0.427
N3 C8 #12 N4 #13 N41 10 1 10 45 0 73.929 0.038 0.000 0.000 0.300
N3 C8 #12 N4 #13 C5 10 1 10 3 0 -132.934 0.890 0.000 0.000 1.000
C31 N3 #8 C8 #12 N4 3 10 1 10 0 -124.912 0.984 0.000 0.000 1.000
C31 N3 #8 C8 #12 H1 3 10 1 5 0 2.680 -2.074 -2.099 1.363 0.021
C33 C31 #9 N3 #8 C8 1 3 10 1 0 168.832 0.279 0.647 6.159 0.507
O32 C31 #9 N3 #8 C8 7 3 10 1 0 -14.351 -0.055 -0.319 6.294 -0.147
O32 C31 #9 C33 #10 H6 7 3 1 5 0 -83.350 -0.919 0.659 -1.407 0.308
O32 C31 #9 C33 #10 H7 7 3 1 5 0 36.316 0.205 0.659 -1.407 0.308
O32 C31 #9 C33 #10 H8 7 3 1 5 0 154.742 -0.109 0.659 -1.407 0.308
C8 C7 #1 N6 #19 C5 1 1 10 3 5 -15.400 0.000 0.000 0.000 0.000
C8 C7 #1 N6 #19 C61 1 1 10 3 0 124.521 1.183 -1.027 0.694 0.948
C8 N4 #13 N41 #14 O43 1 10 45 32 0 -13.257 0.316 0.000 6.000 0.000
C8 N4 #13 N41 #14 O42 1 10 45 32 0 168.229 0.250 0.000 6.000 0.000
C8 N4 #13 C5 #17 O51 1 10 3 7 0 -170.415 0.163 -0.319 6.294 -0.147
C8 N4 #13 C5 #17 N6 1 10 3 10 5 11.643 0.244 0.000 6.000 0.000
N4 C8 #12 C7 #1 N6 10 1 1 10 5 20.894 1.186 0.200 -0.800 1.500
N4 C8 #12 C7 #1 H2 10 1 1 5 0 145.424 0.264 0.000 0.000 0.427
N4 C5 #17 N6 #19 C61 10 3 10 3 0 -136.111 2.884 0.000 6.000 0.000
N41 N4 #13 C8 #12 H1 45 10 1 5 0 -56.527 0.002 0.000 0.000 0.300
N41 N4 #13 C5 #17 O51 45 10 3 7 0 -18.508 0.605 0.000 6.000 0.000
N41 N4 #13 C5 #17 N6 45 10 3 10 0 163.550 0.481 0.000 6.000 0.000
O43 N41 #14 N4 #13 C5 32 45 10 3 0 -163.444 0.487 0.000 6.000 0.000
O42 N41 #14 N4 #13 C5 32 45 10 3 0 18.042 0.576 0.000 6.000 0.000
C5 N4 #13 C8 #12 H1 3 10 1 5 0 96.609 0.430 -2.099 1.363 0.021
C5 N6 #19 C7 #1 H2 3 10 1 5 0 -137.235 0.366 -2.099 1.363 0.021
C5 N6 #19 C61 #20 C62 3 10 3 1 0 -55.433 4.069 0.000 6.000 0.000
C5 N6 #19 C61 #20 O63 3 10 3 7 0 121.379 -0.385 0.776 -0.585 -0.145
O51 C5 #17 N6 #19 C61 7 3 10 3 0 45.823 0.338 0.776 -0.585 -0.145
N6 C7 #1 C8 #12 H1 10 1 1 5 0 -94.873 0.267 0.000 0.000 0.427
N6 C61 #20 C62 #21 H3 10 3 1 5 0 93.464 0.548 -0.412 0.693 0.087
N6 C61 #20 C62 #21 H4 10 3 1 5 0 -146.881 0.224 -0.412 0.693 0.087
N6 C61 #20 C62 #21 H5 10 3 1 5 0 -28.449 -0.183 -0.412 0.693 0.087
C61 N6 #19 C7 #1 H2 3 10 1 5 0 2.686 -2.074 -2.099 1.363 0.021
O63 C61 #20 C62 #21 H3 7 3 1 5 0 -83.342 -0.919 0.659 -1.407 0.308
O63 C61 #20 C62 #21 H4 7 3 1 5 0 36.313 0.206 0.659 -1.407 0.308
O63 C61 #20 C62 #21 H5 7 3 1 5 0 154.746 -0.108 0.659 -1.407 0.308
H1 C8 #12 C7 #1 H2 5 1 1 5 0 29.657 0.086 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 29.0575
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-339.324 30.709 74.562 -43.853 -380.641 10.608
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O12 #4 C7 #1 2.612 2.921 4.459 -1.538 -29.202 3.795 0.069
O13 #5 C7 #1 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069
C2 #6 O12 #4 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068
C2 #6 O13 #5 2.719 2.023 3.256 -1.234 -32.269 3.823 0.068
O21 #7 C7 #1 3.521 -0.054 0.146 -0.200 -23.859 3.747 0.067
O21 #7 N11 #3 2.926 0.742 1.479 -0.737 -48.850 3.805 0.067
O21 #7 O12 #4 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076
O21 #7 O13 #5 2.662 1.222 2.215 -0.993 36.289 3.559 0.076
N3 #8 N11 #3 3.574 -0.021 0.259 -0.281 -29.561 3.962 0.072
N3 #8 O13 #5 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072
C31 #9 C7 #1 3.460 0.033 0.360 -0.327 24.230 3.961 0.068
C31 #9 N1 #2 3.430 0.041 0.384 -0.343 -14.012 3.938 0.070
C31 #9 N11 #3 4.614 -0.044 0.011 -0.055 41.485 4.006 0.070
C31 #9 O21 #7 2.902 0.732 1.455 -0.723 -27.364 3.776 0.066
C33 #10 N1 #2 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070
C33 #10 C2 #6 3.000 0.927 1.747 -0.820 3.437 3.961 0.068
C33 #10 O21 #7 2.861 0.812 1.576 -0.764 -3.966 3.747 0.067
O32 #11 C7 #1 3.765 -0.066 0.062 -0.129 -29.776 3.747 0.067
O32 #11 N1 #2 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070
O32 #11 C2 #6 3.366 -0.004 0.274 -0.278 -28.673 3.776 0.066
O32 #11 O21 #7 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076
C8 #12 N11 #3 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070
C8 #12 O12 #4 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069
C8 #12 O21 #7 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067
C8 #12 C33 #10 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068
C8 #12 O32 #11 2.729 1.497 2.531 -1.034 -30.661 3.747 0.067
N4 #13 N1 #2 3.002 0.757 1.530 -0.774 9.661 3.890 0.072
N4 #13 N11 #3 4.271 -0.061 0.027 -0.088 -27.081 3.962 0.072
N4 #13 C2 #6 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070
N4 #13 O21 #7 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070
N4 #13 C31 #9 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070
N4 #13 O32 #11 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070
N41 #14 C7 #1 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070
N41 #14 N1 #2 4.271 -0.061 0.027 -0.088 -27.080 3.962 0.072
N41 #14 C2 #6 4.139 -0.067 0.046 -0.113 56.014 4.006 0.070
N41 #14 N3 #8 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072
N41 #14 C31 #9 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070
N41 #14 O32 #11 4.155 -0.054 0.021 -0.075 -46.090 3.805 0.067
O43 #15 C7 #1 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069
O43 #15 C2 #6 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068
O43 #15 N3 #8 2.893 0.813 1.612 -0.799 24.653 3.767 0.072
O43 #15 C31 #9 3.178 0.190 0.644 -0.454 -30.436 3.823 0.068
O43 #15 C33 #10 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069
O43 #15 O32 #11 3.413 -0.070 0.129 -0.200 28.426 3.559 0.076
O43 #15 C8 #12 2.612 2.921 4.459 -1.538 -29.202 3.795 0.069
O42 #16 N3 #8 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072
O42 #16 C8 #12 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069
C5 #17 N1 #2 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070
C5 #17 N11 #3 4.139 -0.067 0.046 -0.113 56.015 4.006 0.070
C5 #17 O12 #4 4.163 -0.055 0.023 -0.078 -28.278 3.823 0.068
C5 #17 C2 #6 3.860 -0.065 0.101 -0.167 40.431 3.984 0.068
C5 #17 N3 #8 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070
C5 #17 O43 #15 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068
C5 #17 O42 #16 2.719 2.023 3.257 -1.234 -32.270 3.823 0.068
O51 #18 C7 #1 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067
O51 #18 N1 #2 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070
O51 #18 C8 #12 3.521 -0.054 0.146 -0.200 -23.859 3.747 0.067
O51 #18 N41 #14 2.926 0.743 1.479 -0.737 -48.851 3.805 0.067
O51 #18 O43 #15 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076
O51 #18 O42 #16 2.662 1.222 2.216 -0.993 36.289 3.559 0.076
N6 #19 N11 #3 3.109 0.585 1.276 -0.691 -33.913 3.962 0.072
N6 #19 O12 #4 2.893 0.813 1.612 -0.799 24.653 3.767 0.072
N6 #19 O13 #5 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072
N6 #19 C2 #6 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070
N6 #19 N3 #8 3.493 -0.015 0.276 -0.291 12.405 3.890 0.072
N6 #19 N41 #14 3.574 -0.021 0.259 -0.281 -29.561 3.962 0.072
N6 #19 O42 #16 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072
C61 #20 N1 #2 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070
C61 #20 N11 #3 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070
C61 #20 O12 #4 3.178 0.190 0.644 -0.454 -30.437 3.823 0.068
C61 #20 C8 #12 3.460 0.033 0.360 -0.327 24.230 3.961 0.068
C61 #20 N4 #13 3.430 0.041 0.384 -0.343 -14.012 3.938 0.070
C61 #20 N41 #14 4.614 -0.044 0.011 -0.055 41.485 4.006 0.070
C61 #20 O51 #18 2.902 0.732 1.455 -0.723 -27.363 3.776 0.066
C62 #21 C7 #1 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068
C62 #21 O12 #4 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069
C62 #21 N4 #13 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070
C62 #21 C5 #17 3.000 0.927 1.747 -0.820 3.437 3.961 0.068
C62 #21 O51 #18 2.861 0.812 1.575 -0.764 -3.966 3.747 0.067
O63 #22 C7 #1 2.729 1.497 2.530 -1.034 -30.660 3.747 0.067
O63 #22 N1 #2 3.903 -0.064 0.037 -0.101 16.474 3.717 0.070
O63 #22 N11 #3 4.155 -0.054 0.021 -0.075 -46.090 3.805 0.067
O63 #22 O12 #4 3.413 -0.070 0.129 -0.199 28.425 3.559 0.076
O63 #22 C8 #12 3.765 -0.066 0.062 -0.129 -29.776 3.747 0.067
O63 #22 N4 #13 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070
O63 #22 C5 #17 3.366 -0.004 0.274 -0.278 -28.673 3.776 0.066
O63 #22 O51 #18 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076
H1 #23 N1 #2 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030
H1 #23 C2 #6 3.217 0.003 0.124 -0.121 0.000 3.633 0.027
H1 #23 C31 #9 2.570 0.864 1.378 -0.513 0.000 3.633 0.027
H1 #23 O32 #11 2.348 0.998 1.625 -0.628 0.000 3.280 0.036
H1 #23 N41 #14 2.689 0.574 0.986 -0.412 0.000 3.667 0.028
H1 #23 O43 #15 2.640 0.286 0.621 -0.335 0.000 3.368 0.034
H1 #23 C5 #17 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H1 #23 N6 #19 2.925 0.109 0.323 -0.214 0.000 3.563 0.030
H1 #23 C61 #20 3.684 -0.027 0.023 -0.050 0.000 3.633 0.027
H2 #24 N11 #3 2.689 0.574 0.986 -0.412 0.000 3.667 0.028
H2 #24 O12 #4 2.640 0.286 0.621 -0.335 0.000 3.368 0.034
H2 #24 C2 #6 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H2 #24 N3 #8 2.925 0.109 0.323 -0.214 0.000 3.563 0.030
H2 #24 C31 #9 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H2 #24 N4 #13 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030
H2 #24 C5 #17 3.218 0.003 0.124 -0.121 0.000 3.633 0.027
H2 #24 C61 #20 2.570 0.865 1.378 -0.513 0.000 3.633 0.027
H2 #24 O63 #22 2.348 0.997 1.625 -0.628 0.000 3.280 0.036
H2 #24 H1 #23 2.371 0.133 0.320 -0.186 0.000 2.970 0.022
H3 #25 C5 #17 3.116 0.032 0.181 -0.149 0.000 3.633 0.027
H3 #25 O51 #18 2.712 0.114 0.363 -0.249 0.000 3.280 0.036
H3 #25 N6 #19 2.994 0.064 0.249 -0.184 0.000 3.563 0.030
H3 #25 O63 #22 2.875 0.014 0.185 -0.171 0.000 3.280 0.036
H4 #26 N6 #19 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030
H4 #26 O63 #22 2.590 0.267 0.602 -0.335 0.000 3.280 0.036
H5 #27 C5 #17 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H5 #27 O51 #18 2.629 0.208 0.512 -0.304 0.000 3.280 0.036
H5 #27 N6 #19 2.588 0.691 1.161 -0.470 0.000 3.563 0.030
H5 #27 O63 #22 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036
H6 #28 C2 #6 3.116 0.032 0.181 -0.149 0.000 3.633 0.027
H6 #28 O21 #7 2.712 0.114 0.363 -0.249 0.000 3.280 0.036
H6 #28 N3 #8 2.994 0.064 0.249 -0.184 0.000 3.563 0.030
H6 #28 O32 #11 2.875 0.014 0.185 -0.171 0.000 3.280 0.036
H7 #29 N3 #8 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030
H7 #29 O32 #11 2.590 0.267 0.602 -0.335 0.000 3.280 0.036
H8 #30 C2 #6 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H8 #30 O21 #7 2.629 0.208 0.512 -0.304 0.000 3.280 0.036
H8 #30 N3 #8 2.588 0.691 1.161 -0.470 0.000 3.563 0.030
H8 #30 O32 #11 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEFPUZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 65 N2 #3 81 N3 #4 40
N4 #5 55 C1 #6 64 C2 #7 80 C3 #8 1
C4 #9 1 H3 #10 28 H410 #11 36 H420 #12 36
H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5
H42 #17 5 H43 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 N5A N2 #3 NIM+ N3 #4 NC=N
N4 #5 NCN+ C1 #6 C5B C2 #7 CIM+ C3 #8 CR
C4 #9 CR H3 #10 HNCN H410 #11 HNN+ H420 #12 HNN+
H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC
H42 #17 HC H43 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.128 N1 #2 -0.510 N2 #3 -0.747 N3 #4 -0.852
N4 #5 -0.732 C1 #6 0.705 C2 #7 0.825 C3 #8 0.514
C4 #9 0.369 H3 #10 0.400 H410 #11 0.450 H420 #12 0.450
H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000
H42 #17 0.000 H43 #18 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.500 N3 #4 0.000
N4 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 H3 #10 0.000 H410 #11 0.000 H420 #12 0.000
H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000
H42 #17 0.000 H43 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -103.20611
Bond Stretching 0.37640
Angle Bending 3.97508
Out-of-Plane Bending -0.21985
Stretch-Bend -0.30301
Bond Torsion
Rotatable Bonds 1.67052
Ring Bonds 0.10932
Total Torsion 1.77984
Nonbonded
vdW Repulsion 19.35592
vdW Attraction -11.64143
Net vdW 7.71448
Electrostatic -116.52905
RMS gradient = 2.16E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 44 65 0 1.658 1.684 -0.026 0.172 3.374
S1 #1 C2 #7 44 80 0 1.724 1.719 0.005 0.007 3.910
N1 #2 C1 #6 65 64 0 1.333 1.335 -0.002 0.003 8.258
N2 #3 C1 #6 81 64 0 1.394 1.381 0.013 0.071 5.824
N2 #3 C2 #7 81 80 0 1.335 1.335 0.000 0.000 8.237
N2 #3 C3 #8 81 1 0 1.449 1.441 0.008 0.022 4.512
N3 #4 C1 #6 40 64 0 1.349 1.351 -0.002 0.003 6.644
N3 #4 C4 #9 40 1 0 1.455 1.446 0.009 0.027 4.922
N3 #4 H3 #10 40 28 0 1.012 1.018 -0.006 0.018 6.576
N4 #5 C2 #7 55 80 0 1.319 1.324 -0.005 0.015 7.500
N4 #5 H410 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
N4 #5 H420 #12 55 36 0 1.006 1.014 -0.008 0.032 6.744
C3 #8 H31 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #8 H32 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #8 H33 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #9 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #9 H42 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H43 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.3764
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 C2 65 44 80 0 93.718 93.534 0.184 0.001 1.629
S1 N1 #2 C1 44 65 64 0 109.110 103.829 5.281 0.842 1.430
C1 N2 #3 C2 64 81 80 0 111.337 113.176 -1.839 0.086 1.143
C1 N2 #3 C3 64 81 1 0 120.849 119.970 0.879 0.016 0.978
C2 N2 #3 C3 80 81 1 0 127.759 126.324 1.435 0.040 0.895
C1 N3 #4 C4 64 40 1 0 119.808 115.483 4.325 0.423 1.064
C1 N3 #4 H3 64 40 28 0 120.789 117.057 3.732 0.196 0.659
C4 N3 #4 H3 1 40 28 0 112.236 112.374 -0.138 0.000 0.689
C2 N4 #5 H410 80 55 36 0 116.962 115.880 1.082 0.017 0.684
C2 N4 #5 H420 80 55 36 0 121.100 115.880 5.220 0.394 0.684
H410 N4 #5 H420 36 55 36 0 121.932 117.729 4.203 0.133 0.355
N1 C1 #6 N2 65 64 81 0 116.152 116.240 -0.088 0.000 1.168
N1 C1 #6 N3 65 64 40 0 123.493 129.125 -5.632 0.692 0.958
N2 C1 #6 N3 81 64 40 0 120.349 123.154 -2.805 0.182 1.035
S1 C2 #7 N2 44 80 81 0 109.659 112.411 -2.752 0.200 1.184
S1 C2 #7 N4 44 80 55 0 123.585 127.755 -4.170 0.360 0.918
N2 C2 #7 N4 81 80 55 0 126.756 127.612 -0.856 0.016 0.991
N2 C3 #8 H31 81 1 5 0 110.150 107.870 2.280 0.081 0.721
N2 C3 #8 H32 81 1 5 0 110.721 107.870 2.851 0.126 0.721
N2 C3 #8 H33 81 1 5 0 109.407 107.870 1.537 0.037 0.721
H31 C3 #8 H32 5 1 5 0 107.766 108.836 -1.070 0.013 0.516
H31 C3 #8 H33 5 1 5 0 110.223 108.836 1.387 0.022 0.516
H32 C3 #8 H33 5 1 5 0 108.546 108.836 -0.290 0.001 0.516
N3 C4 #9 H41 40 1 5 0 111.488 109.870 1.618 0.041 0.719
N3 C4 #9 H42 40 1 5 0 109.310 109.870 -0.560 0.005 0.719
N3 C4 #9 H43 40 1 5 0 110.926 109.870 1.056 0.017 0.719
H41 C4 #9 H42 5 1 5 0 107.540 108.836 -1.296 0.019 0.516
H41 C4 #9 H43 5 1 5 0 109.473 108.836 0.637 0.005 0.516
H42 C4 #9 H43 5 1 5 0 107.980 108.836 -0.856 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9751
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 C2 65 44 80 0 93.718 0.184 -0.026 -0.004 0.300
C2 S1 #1 N1 80 44 65 0 93.718 0.184 0.005 0.001 0.300
S1 N1 #2 C1 44 65 64 0 109.110 5.281 -0.026 -0.281 0.816
C1 N1 #2 S1 64 65 44 0 109.110 5.281 -0.002 -0.015 0.543
C1 N2 #3 C2 64 81 80 0 111.337 -1.839 0.013 -0.018 0.300
C2 N2 #3 C1 80 81 64 0 111.337 -1.839 0.000 0.000 0.300
C1 N2 #3 C3 64 81 1 0 120.849 0.879 0.013 0.009 0.300
C3 N2 #3 C1 1 81 64 0 120.849 0.879 0.008 0.005 0.300
C2 N2 #3 C3 80 81 1 0 127.759 1.435 0.000 0.000 0.300
C3 N2 #3 C2 1 81 80 0 127.759 1.435 0.008 0.009 0.300
C1 N3 #4 C4 64 40 1 0 119.808 4.325 -0.002 -0.008 0.300
C4 N3 #4 C1 1 40 64 0 119.808 4.325 0.009 0.029 0.300
C1 N3 #4 H3 64 40 28 0 120.789 3.732 -0.002 -0.007 0.300
H3 N3 #4 C1 28 40 64 0 120.789 3.732 -0.006 -0.006 0.100
C4 N3 #4 H3 1 40 28 0 112.236 -0.138 0.009 -0.001 0.238
H3 N3 #4 C4 28 40 1 0 112.236 -0.138 -0.006 0.000 0.091
C2 N4 #5 H410 80 55 36 0 116.962 1.082 -0.005 -0.004 0.300
H410 N4 #5 C2 36 55 80 0 116.962 1.082 -0.002 -0.001 0.100
C2 N4 #5 H420 80 55 36 0 121.100 5.220 -0.005 -0.021 0.300
H420 N4 #5 C2 36 55 80 0 121.100 5.220 -0.008 -0.011 0.100
H410 N4 #5 H420 36 55 36 0 121.932 4.203 -0.002 -0.002 0.106
H420 N4 #5 H410 36 55 36 0 121.932 4.203 -0.008 -0.009 0.106
N1 C1 #6 N2 65 64 81 0 116.152 -0.088 -0.002 0.000 0.300
N2 C1 #6 N1 81 64 65 0 116.152 -0.088 0.013 -0.001 0.300
N1 C1 #6 N3 65 64 40 0 123.493 -5.632 -0.002 0.009 0.300
N3 C1 #6 N1 40 64 65 0 123.493 -5.632 -0.002 0.010 0.300
N2 C1 #6 N3 81 64 40 0 120.349 -2.805 0.013 -0.028 0.300
N3 C1 #6 N2 40 64 81 0 120.349 -2.805 -0.002 0.005 0.300
S1 C2 #7 N2 44 80 81 0 109.659 -2.752 0.005 -0.017 0.500
N2 C2 #7 S1 81 80 44 0 109.659 -2.752 0.000 0.000 0.300
S1 C2 #7 N4 44 80 55 0 123.585 -4.170 0.005 -0.026 0.500
N4 C2 #7 S1 55 80 44 0 123.585 -4.170 -0.005 0.017 0.300
N2 C2 #7 N4 81 80 55 0 126.756 -0.856 0.000 0.000 0.300
N4 C2 #7 N2 55 80 81 0 126.756 -0.856 -0.005 0.003 0.300
N2 C3 #8 H31 81 1 5 0 110.150 2.280 0.008 0.014 0.300
H31 C3 #8 N2 5 1 81 0 110.150 2.280 0.001 0.001 0.100
N2 C3 #8 H32 81 1 5 0 110.721 2.851 0.008 0.018 0.300
H32 C3 #8 N2 5 1 81 0 110.721 2.851 -0.001 -0.001 0.100
N2 C3 #8 H33 81 1 5 0 109.407 1.537 0.008 0.010 0.300
H33 C3 #8 N2 5 1 81 0 109.407 1.537 0.001 0.000 0.100
H31 C3 #8 H32 5 1 5 0 107.766 -1.070 0.001 0.000 0.115
H32 C3 #8 H31 5 1 5 0 107.766 -1.070 -0.001 0.000 0.115
H31 C3 #8 H33 5 1 5 0 110.223 1.387 0.001 0.000 0.115
H33 C3 #8 H31 5 1 5 0 110.223 1.387 0.001 0.000 0.115
H32 C3 #8 H33 5 1 5 0 108.546 -0.290 -0.001 0.000 0.115
H33 C3 #8 H32 5 1 5 0 108.546 -0.290 0.001 0.000 0.115
N3 C4 #9 H41 40 1 5 0 111.488 1.618 0.009 0.012 0.335
H41 C4 #9 N3 5 1 40 0 111.488 1.618 0.002 0.000 0.023
N3 C4 #9 H42 40 1 5 0 109.310 -0.560 0.009 -0.004 0.335
H42 C4 #9 N3 5 1 40 0 109.310 -0.560 0.002 0.000 0.023
N3 C4 #9 H43 40 1 5 0 110.926 1.056 0.009 0.008 0.335
H43 C4 #9 N3 5 1 40 0 110.926 1.056 0.002 0.000 0.023
H41 C4 #9 H42 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H42 C4 #9 H41 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H41 C4 #9 H43 5 1 5 0 109.473 0.637 0.002 0.000 0.115
H43 C4 #9 H41 5 1 5 0 109.473 0.637 0.002 0.000 0.115
H42 C4 #9 H43 5 1 5 0 107.980 -0.856 0.002 0.000 0.115
H43 C4 #9 H42 5 1 5 0 107.980 -0.856 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3030
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N2 C2 C3 #8 64 81 80 1 -2.123 0.002 0.025
C1 N2 C3 C2 #7 64 81 1 80 2.303 0.003 0.025
C2 N2 C3 C1 #6 80 81 1 64 -2.501 0.003 0.025
C1 N3 C4 H3 #10 64 40 1 28 -26.993 -0.080 -0.005
C1 N3 H3 C4 #9 64 40 28 1 27.287 -0.082 -0.005
C4 N3 H3 C1 #6 1 40 28 64 -25.181 -0.070 -0.005
C2 N4 H410 H420 #12 80 55 36 36 0.751 0.000 0.020
C2 N4 H420 H410 #11 80 55 36 36 -0.781 0.000 0.020
H410 N4 H420 C2 #7 36 55 36 80 0.788 0.000 0.020
N1 C1 N2 N3 #4 65 64 81 40 -0.734 0.000 0.040
N1 C1 N3 N2 #3 65 64 40 81 0.790 0.001 0.040
N2 C1 N3 N1 #2 81 64 40 65 -0.763 0.001 0.040
S1 C2 N2 N4 #5 44 80 81 55 0.000 0.000 0.080
S1 C2 N4 N2 #3 44 80 55 81 0.000 0.000 0.080
N2 C2 N4 S1 #1 81 80 55 44 0.000 0.000 0.080
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2199
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 C1 #6 N2 44 65 64 81 0 1.218 0.003 0.000 7.000 0.000
S1 N1 #2 C1 #6 N3 44 65 64 40 0 -179.662 0.000 0.000 7.000 0.000
S1 C2 #7 N2 #3 C1 44 80 81 64 0 1.370 0.002 0.000 4.000 0.000
S1 C2 #7 N2 #3 C3 44 80 81 1 0 -175.945 0.020 0.000 4.000 0.000
S1 C2 #7 N4 #5 H410 44 80 55 36 0 0.328 0.000 0.000 4.800 0.000
S1 C2 #7 N4 #5 H420 44 80 55 36 0 -178.796 0.002 0.000 4.800 0.000
N1 S1 #1 C2 #7 N2 65 44 80 81 0 -0.630 0.000 0.000 2.846 0.000
N1 S1 #1 C2 #7 N4 65 44 80 55 0 179.342 0.000 0.000 2.846 0.000
N1 C1 #6 N2 #3 C2 65 64 81 80 0 -1.740 0.006 0.000 6.000 0.000
N1 C1 #6 N2 #3 C3 65 64 81 1 0 175.787 0.032 0.000 6.000 0.000
N1 C1 #6 N3 #4 C4 65 64 40 1 0 5.031 0.028 0.000 3.600 0.000
N1 C1 #6 N3 #4 H3 65 64 40 28 0 153.137 0.735 0.000 3.600 0.000
N2 C1 #6 N3 #4 C4 81 64 40 1 0 -175.884 0.019 0.000 3.600 0.000
N2 C1 #6 N3 #4 H3 81 64 40 28 0 -27.778 0.782 0.000 3.600 0.000
N2 C2 #7 N4 #5 H410 81 80 55 36 0 -179.704 0.000 0.000 4.800 0.000
N2 C2 #7 N4 #5 H420 81 80 55 36 0 1.172 0.002 0.000 4.800 0.000
N3 C1 #6 N2 #3 C2 40 64 81 80 0 179.110 0.001 0.000 6.000 0.000
N3 C1 #6 N2 #3 C3 40 64 81 1 0 -3.363 0.021 0.000 6.000 0.000
N4 C2 #7 N2 #3 C1 55 80 81 64 0 -178.602 0.002 0.000 4.000 0.000
N4 C2 #7 N2 #3 C3 55 80 81 1 0 4.084 0.020 0.000 4.000 0.000
C1 N1 #2 S1 #1 C2 64 65 44 80 0 -0.325 0.000 0.000 7.000 0.000
C1 N2 #3 C3 #8 H31 64 81 1 5 0 -51.245 0.000 0.000 0.000 0.000
C1 N2 #3 C3 #8 H32 64 81 1 5 0 -170.344 0.000 0.000 0.000 0.000
C1 N2 #3 C3 #8 H33 64 81 1 5 0 70.065 0.000 0.000 0.000 0.000
C1 N3 #4 C4 #9 H41 64 40 1 5 0 -56.271 0.002 0.000 0.000 0.250
C1 N3 #4 C4 #9 H42 64 40 1 5 0 -175.030 0.004 0.000 0.000 0.250
C1 N3 #4 C4 #9 H43 64 40 1 5 0 66.012 0.006 0.000 0.000 0.250
C2 N2 #3 C3 #8 H31 80 81 1 5 0 125.841 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #8 H32 80 81 1 5 0 6.742 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #8 H33 80 81 1 5 0 -112.849 0.000 0.000 0.000 0.000
H3 N3 #4 C4 #9 H41 28 40 1 5 0 153.093 0.065 0.000 -0.097 0.203
H3 N3 #4 C4 #9 H42 28 40 1 5 0 34.333 0.048 0.000 -0.097 0.203
H3 N3 #4 C4 #9 H43 28 40 1 5 0 -84.624 -0.023 0.000 -0.097 0.203
TOTAL TORSION STRAIN ENERGY = 1.7798
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-107.144 7.714 19.356 -11.641 -116.529 1.671
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 S1 #1 3.756 -0.040 0.468 -0.508 -7.120 4.162 0.130
N4 #5 N1 #2 3.760 -0.071 0.079 -0.150 24.380 3.791 0.071
C1 #6 N4 #5 3.531 0.002 0.280 -0.278 -35.879 3.975 0.064
C2 #7 N3 #4 3.515 -0.023 0.248 -0.271 -49.112 3.890 0.070
C3 #8 S1 #1 3.938 -0.106 0.272 -0.378 4.099 4.180 0.128
C3 #8 N1 #2 3.657 -0.053 0.164 -0.218 -17.594 3.914 0.070
C3 #8 N3 #4 2.821 1.781 2.942 -1.161 -37.996 3.914 0.070
C3 #8 N4 #5 3.014 0.509 1.143 -0.634 -30.586 3.819 0.068
C4 #9 S1 #1 4.450 -0.113 0.057 -0.170 3.478 4.180 0.128
C4 #9 N1 #2 2.813 1.837 3.018 -1.181 -16.357 3.914 0.070
C4 #9 N2 #3 3.712 -0.066 0.098 -0.164 -18.254 3.819 0.068
C4 #9 C3 #8 4.275 -0.056 0.023 -0.079 14.567 3.938 0.068
H3 #10 N2 #3 2.639 0.081 0.307 -0.226 -27.677 3.146 0.036
H3 #10 C3 #8 2.577 0.259 0.572 -0.313 25.985 3.276 0.033
H410 #11 S1 #1 2.783 -0.030 0.031 -0.061 5.052 2.793 0.030
H410 #11 N2 #3 3.244 -0.035 0.024 -0.059 -25.416 3.146 0.036
H420 #12 N2 #3 2.645 0.076 0.298 -0.222 -31.061 3.146 0.036
H420 #12 C3 #8 2.767 0.062 0.261 -0.198 27.271 3.276 0.033
H31 #13 N3 #4 2.711 0.382 0.731 -0.349 0.000 3.563 0.030
H31 #13 C1 #6 2.721 0.660 1.080 -0.420 0.000 3.793 0.025
H31 #13 C2 #7 3.229 -0.011 0.098 -0.109 0.000 3.563 0.029
H31 #13 H3 #10 2.448 0.008 0.108 -0.100 0.000 2.792 0.021
H32 #14 S1 #1 4.317 -0.035 0.013 -0.048 0.000 3.929 0.044
H32 #14 N4 #5 2.657 0.297 0.628 -0.330 0.000 3.409 0.033
H32 #14 C1 #6 3.375 0.000 0.105 -0.105 0.000 3.793 0.025
H32 #14 C2 #7 2.656 0.485 0.870 -0.385 0.000 3.563 0.029
H32 #14 H420 #12 2.088 0.342 0.620 -0.277 0.000 2.792 0.021
H33 #15 N3 #4 2.907 0.123 0.346 -0.223 0.000 3.563 0.030
H33 #15 N4 #5 3.659 -0.028 0.013 -0.041 0.000 3.409 0.033
H33 #15 C1 #6 2.836 0.398 0.721 -0.323 0.000 3.793 0.025
H33 #15 C2 #7 3.153 0.004 0.131 -0.128 0.000 3.563 0.029
H33 #15 H3 #10 2.356 0.040 0.168 -0.127 0.000 2.792 0.021
H41 #16 S1 #1 4.364 -0.033 0.011 -0.045 0.000 3.929 0.044
H41 #16 N1 #2 2.740 0.329 0.655 -0.326 0.000 3.563 0.030
H41 #16 C1 #6 2.732 0.630 1.039 -0.409 0.000 3.793 0.025
H41 #16 H3 #10 2.938 -0.019 0.011 -0.030 0.000 2.792 0.021
H42 #17 C1 #6 3.321 0.010 0.127 -0.117 0.000 3.793 0.025
H42 #17 H3 #10 2.277 0.088 0.247 -0.159 0.000 2.792 0.021
H43 #18 N1 #2 2.921 0.112 0.328 -0.216 0.000 3.563 0.030
H43 #18 C1 #6 2.788 0.494 0.854 -0.360 0.000 3.793 0.025
H43 #18 H3 #10 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEFTUD
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 N2 #2 9 N3 #3 9 C4 #4 3
N41 #5 40 C42 #6 1 C43 #7 1 N5 #8 9
C6 #9 3 O61 #10 7 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37
H12 #17 5 H13 #18 5 H14 #19 5 H15 #20 5
H16 #21 5 H421 #22 5 H422 #23 5 H423 #24 5
H431 #25 5 H432 #26 5 H433 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O N2 #2 N=N N3 #3 N=N C4 #4 C=N
N41 #5 NC=N C42 #6 CR C43 #7 CR N5 #8 N=C
C6 #9 CONN O61 #10 O=CN C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB
H12 #17 HC H13 #18 HC H14 #19 HC H15 #20 HC
H16 #21 HC H421 #22 HC H422 #23 HC H423 #24 HC
H431 #25 HC H432 #26 HC H433 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.115 N2 #2 -0.062 N3 #3 -0.211 C4 #4 0.711
N41 #5 -0.788 C42 #6 0.369 C43 #7 0.369 N5 #8 -0.661
C6 #9 0.841 O61 #10 -0.570 C11 #11 0.117 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150
H12 #17 0.150 H13 #18 0.150 H14 #19 0.150 H15 #20 0.150
H16 #21 0.150 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000
H431 #25 0.000 H432 #26 0.000 H433 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
N41 #5 0.000 C42 #6 0.000 C43 #7 0.000 N5 #8 0.000
C6 #9 0.000 O61 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H12 #17 0.000 H13 #18 0.000 H14 #19 0.000 H15 #20 0.000
H16 #21 0.000 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000
H431 #25 0.000 H432 #26 0.000 H433 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -19.28221
Bond Stretching 3.01109
Angle Bending 17.79446
Out-of-Plane Bending -0.14332
Stretch-Bend 0.73069
Bond Torsion
Rotatable Bonds 1.40131
Ring Bonds 0.00741
Total Torsion 1.40871
Nonbonded
vdW Repulsion 69.63782
vdW Attraction -31.40195
Net vdW 38.23587
Electrostatic -80.31971
RMS gradient = 1.85E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 10 9 0 1.360 1.347 0.013 0.051 4.480
N1 #1 C6 #9 10 3 0 1.393 1.369 0.024 0.228 5.829
N1 #1 C11 #11 10 37 0 1.440 1.395 0.045 0.732 5.482
N2 #2 N3 #3 9 9 0 1.241 1.243 -0.002 0.002 7.256
N3 #3 C4 #4 9 3 1 1.372 1.364 0.008 0.030 6.273
C4 #4 N41 #5 3 40 0 1.393 1.370 0.023 0.226 6.110
C4 #4 N5 #8 3 9 0 1.292 1.290 0.002 0.003 10.077
N41 #5 C42 #6 40 1 0 1.458 1.446 0.012 0.053 4.922
N41 #5 C43 #7 40 1 0 1.456 1.446 0.010 0.034 4.922
C42 #6 H421 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C42 #6 H422 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C42 #6 H423 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C43 #7 H431 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C43 #7 H432 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C43 #7 H433 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
N5 #8 C6 #9 9 3 1 1.363 1.364 -0.001 0.001 6.273
C6 #9 O61 #10 3 7 0 1.228 1.222 0.006 0.032 12.950
C11 #11 C12 #12 37 37 0 1.412 1.374 0.038 0.529 5.573
C11 #11 C16 #16 37 37 0 1.403 1.374 0.029 0.327 5.573
C12 #12 C13 #13 37 37 0 1.400 1.374 0.026 0.260 5.573
C12 #12 H12 #17 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #13 C14 #14 37 37 0 1.388 1.374 0.014 0.081 5.573
C13 #13 H13 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #14 C15 #15 37 37 0 1.389 1.374 0.015 0.093 5.573
C14 #14 H14 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C15 #15 C16 #16 37 37 0 1.402 1.374 0.028 0.302 5.573
C15 #15 H15 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C16 #16 H16 #21 37 5 0 1.085 1.084 0.001 0.000 5.306
TOTAL BOND STRAIN ENERGY = 3.0111
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 10 3 0 119.939 116.443 3.496 0.307 1.174
N2 N1 #1 C11 9 10 37 0 114.081 113.553 0.528 0.007 1.222
C6 N1 #1 C11 3 10 37 0 125.979 118.596 7.383 1.159 1.023
N1 N2 #2 N3 10 9 9 0 120.355 109.154 11.201 3.849 1.518
N2 N3 #3 C4 9 9 3 1 120.985 108.355 12.630 4.432 1.390
N3 C4 #4 N41 9 3 40 1 118.544 124.152 -5.608 0.729 1.018
N3 C4 #4 N5 9 3 9 1 122.195 120.094 2.101 0.107 1.119
N41 C4 #4 N5 40 3 9 0 119.261 128.078 -8.817 1.527 0.844
C4 N41 #5 C42 3 40 1 0 119.543 118.319 1.224 0.033 1.007
C4 N41 #5 C43 3 40 1 0 120.316 118.319 1.997 0.087 1.007
C42 N41 #5 C43 1 40 1 0 115.712 113.703 2.009 0.093 1.064
N41 C42 #6 H421 40 1 5 0 111.310 109.870 1.440 0.032 0.719
N41 C42 #6 H422 40 1 5 0 111.183 109.870 1.313 0.027 0.719
N41 C42 #6 H423 40 1 5 0 110.389 109.870 0.519 0.004 0.719
H421 C42 #6 H422 5 1 5 0 106.675 108.836 -2.161 0.054 0.516
H421 C42 #6 H423 5 1 5 0 108.223 108.836 -0.613 0.004 0.516
H422 C42 #6 H423 5 1 5 0 108.930 108.836 0.094 0.000 0.516
N41 C43 #7 H431 40 1 5 0 111.390 109.870 1.520 0.036 0.719
N41 C43 #7 H432 40 1 5 0 110.372 109.870 0.502 0.004 0.719
N41 C43 #7 H433 40 1 5 0 111.145 109.870 1.275 0.025 0.719
H431 C43 #7 H432 5 1 5 0 108.251 108.836 -0.585 0.004 0.516
H431 C43 #7 H433 5 1 5 0 106.698 108.836 -2.138 0.052 0.516
H432 C43 #7 H433 5 1 5 0 108.854 108.836 0.018 0.000 0.516
C4 N5 #8 C6 3 9 3 1 119.071 111.488 7.583 1.438 1.204
N1 C6 #9 N5 10 3 9 1 117.447 116.608 0.839 0.018 1.154
N1 C6 #9 O61 10 3 7 0 124.413 127.152 -2.739 0.152 0.907
N5 C6 #9 O61 9 3 7 1 118.140 127.084 -8.944 2.137 1.147
N1 C11 #11 C12 10 37 37 0 120.089 117.918 2.171 0.104 1.025
N1 C11 #11 C16 10 37 37 0 123.251 117.918 5.333 0.615 1.025
C12 C11 #11 C16 37 37 37 0 116.660 119.977 -3.317 0.165 0.669
C11 C12 #12 C13 37 37 37 0 121.883 119.977 1.906 0.053 0.669
C11 C12 #12 H12 37 37 5 0 121.169 120.571 0.598 0.004 0.563
C13 C12 #12 H12 37 37 5 0 116.948 120.571 -3.623 0.166 0.563
C12 C13 #13 C14 37 37 37 0 120.042 119.977 0.065 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.890 120.571 -0.681 0.006 0.563
C14 C13 #13 H13 37 37 5 0 120.068 120.571 -0.503 0.003 0.563
C13 C14 #14 C15 37 37 37 0 119.406 119.977 -0.571 0.005 0.669
C13 C14 #14 H14 37 37 5 0 120.351 120.571 -0.220 0.001 0.563
C15 C14 #14 H14 37 37 5 0 120.244 120.571 -0.327 0.001 0.563
C14 C15 #15 C16 37 37 37 0 120.447 119.977 0.470 0.003 0.669
C14 C15 #15 H15 37 37 5 0 119.996 120.571 -0.575 0.004 0.563
C16 C15 #15 H15 37 37 5 0 119.557 120.571 -1.014 0.013 0.563
C11 C16 #16 C15 37 37 37 0 121.562 119.977 1.585 0.036 0.669
C11 C16 #16 H16 37 37 5 0 122.366 120.571 1.795 0.039 0.563
C15 C16 #16 H16 37 37 5 0 116.072 120.571 -4.499 0.258 0.563
TOTAL ANGLE STRAIN ENERGY = 17.7945
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 10 3 0 119.939 3.496 0.013 0.034 0.300
C6 N1 #1 N2 3 10 9 0 119.939 3.496 0.024 0.063 0.300
N2 N1 #1 C11 9 10 37 0 114.081 0.528 0.013 0.005 0.300
C11 N1 #1 N2 37 10 9 0 114.081 0.528 0.045 0.018 0.300
C6 N1 #1 C11 3 10 37 0 125.979 7.383 0.024 0.133 0.300
C11 N1 #1 C6 37 10 3 0 125.979 7.383 0.045 0.251 0.300
N1 N2 #2 N3 10 9 9 0 120.355 11.201 0.013 0.108 0.300
N3 N2 #2 N1 9 9 10 0 120.355 11.201 -0.002 -0.015 0.300
N2 N3 #3 C4 9 9 3 1 120.985 12.630 -0.002 -0.016 0.300
C4 N3 #3 N2 3 9 9 1 120.985 12.630 0.008 0.079 0.300
N3 C4 #4 N41 9 3 40 1 118.544 -5.608 0.008 -0.035 0.300
N41 C4 #4 N3 40 3 9 1 118.544 -5.608 0.023 -0.098 0.300
N3 C4 #4 N5 9 3 9 1 122.195 2.101 0.008 0.013 0.300
N5 C4 #4 N3 9 3 9 1 122.195 2.101 0.002 0.003 0.300
N41 C4 #4 N5 40 3 9 0 119.261 -8.817 0.023 -0.134 0.260
N5 C4 #4 N41 9 3 40 0 119.261 -8.817 0.002 -0.031 0.680
C4 N41 #5 C42 3 40 1 0 119.543 1.224 0.023 0.021 0.300
C42 N41 #5 C4 1 40 3 0 119.543 1.224 0.012 0.011 0.300
C4 N41 #5 C43 3 40 1 0 120.316 1.997 0.023 0.035 0.300
C43 N41 #5 C4 1 40 3 0 120.316 1.997 0.010 0.015 0.300
C42 N41 #5 C43 1 40 1 0 115.712 2.009 0.012 0.019 0.300
C43 N41 #5 C42 1 40 1 0 115.712 2.009 0.010 0.015 0.300
N41 C42 #6 H421 40 1 5 0 111.310 1.440 0.012 0.015 0.335
H421 C42 #6 N41 5 1 40 0 111.310 1.440 0.002 0.000 0.023
N41 C42 #6 H422 40 1 5 0 111.183 1.313 0.012 0.014 0.335
H422 C42 #6 N41 5 1 40 0 111.183 1.313 0.002 0.000 0.023
N41 C42 #6 H423 40 1 5 0 110.389 0.519 0.012 0.005 0.335
H423 C42 #6 N41 5 1 40 0 110.389 0.519 0.002 0.000 0.023
H421 C42 #6 H422 5 1 5 0 106.675 -2.161 0.002 -0.001 0.115
H422 C42 #6 H421 5 1 5 0 106.675 -2.161 0.002 -0.001 0.115
H421 C42 #6 H423 5 1 5 0 108.223 -0.613 0.002 0.000 0.115
H423 C42 #6 H421 5 1 5 0 108.223 -0.613 0.002 0.000 0.115
H422 C42 #6 H423 5 1 5 0 108.930 0.094 0.002 0.000 0.115
H423 C42 #6 H422 5 1 5 0 108.930 0.094 0.002 0.000 0.115
N41 C43 #7 H431 40 1 5 0 111.390 1.520 0.010 0.013 0.335
H431 C43 #7 N41 5 1 40 0 111.390 1.520 0.002 0.000 0.023
N41 C43 #7 H432 40 1 5 0 110.372 0.502 0.010 0.004 0.335
H432 C43 #7 N41 5 1 40 0 110.372 0.502 0.002 0.000 0.023
N41 C43 #7 H433 40 1 5 0 111.145 1.275 0.010 0.011 0.335
H433 C43 #7 N41 5 1 40 0 111.145 1.275 0.002 0.000 0.023
H431 C43 #7 H432 5 1 5 0 108.251 -0.585 0.002 0.000 0.115
H432 C43 #7 H431 5 1 5 0 108.251 -0.585 0.002 0.000 0.115
H431 C43 #7 H433 5 1 5 0 106.698 -2.138 0.002 -0.001 0.115
H433 C43 #7 H431 5 1 5 0 106.698 -2.138 0.002 -0.001 0.115
H432 C43 #7 H433 5 1 5 0 108.854 0.018 0.002 0.000 0.115
H433 C43 #7 H432 5 1 5 0 108.854 0.018 0.002 0.000 0.115
C4 N5 #8 C6 3 9 3 1 119.071 7.583 0.002 0.012 0.300
C6 N5 #8 C4 3 9 3 1 119.071 7.583 -0.001 -0.006 0.300
N1 C6 #9 N5 10 3 9 1 117.447 0.839 0.024 0.015 0.300
N5 C6 #9 N1 9 3 10 1 117.447 0.839 -0.001 -0.001 0.300
N1 C6 #9 O61 10 3 7 0 124.413 -2.739 0.024 -0.058 0.353
O61 C6 #9 N1 7 3 10 0 124.413 -2.739 0.006 -0.031 0.771
N5 C6 #9 O61 9 3 7 2 118.140 -8.944 -0.001 0.007 0.300
O61 C6 #9 N5 7 3 9 2 118.140 -8.944 0.006 -0.040 0.300
N1 C11 #11 C12 10 37 37 0 120.089 2.171 0.045 0.074 0.300
C12 C11 #11 N1 37 37 10 0 120.089 2.171 0.038 0.062 0.300
N1 C11 #11 C16 10 37 37 0 123.251 5.333 0.045 0.181 0.300
C16 C11 #11 N1 37 37 10 0 123.251 5.333 0.029 0.118 0.300
C12 C11 #11 C16 37 37 37 0 116.660 -3.317 0.038 0.129 -0.411
C16 C11 #11 C12 37 37 37 0 116.660 -3.317 0.029 0.101 -0.411
C11 C12 #12 C13 37 37 37 0 121.883 1.906 0.038 -0.074 -0.411
C13 C12 #12 C11 37 37 37 0 121.883 1.906 0.026 -0.051 -0.411
C11 C12 #12 H12 37 37 5 0 121.169 0.598 0.038 0.014 0.250
H12 C12 #12 C11 5 37 37 0 121.169 0.598 0.004 0.002 0.279
C13 C12 #12 H12 37 37 5 0 116.948 -3.623 0.026 -0.059 0.250
H12 C12 #12 C13 5 37 37 0 116.948 -3.623 0.004 -0.010 0.279
C12 C13 #13 C14 37 37 37 0 120.042 0.065 0.026 -0.002 -0.411
C14 C13 #13 C12 37 37 37 0 120.042 0.065 0.014 -0.001 -0.411
C12 C13 #13 H13 37 37 5 0 119.890 -0.681 0.026 -0.011 0.250
H13 C13 #13 C12 5 37 37 0 119.890 -0.681 0.003 -0.001 0.279
C14 C13 #13 H13 37 37 5 0 120.068 -0.503 0.014 -0.005 0.250
H13 C13 #13 C14 5 37 37 0 120.068 -0.503 0.003 -0.001 0.279
C13 C14 #14 C15 37 37 37 0 119.406 -0.571 0.014 0.008 -0.411
C15 C14 #14 C13 37 37 37 0 119.406 -0.571 0.015 0.009 -0.411
C13 C14 #14 H14 37 37 5 0 120.351 -0.220 0.014 -0.002 0.250
H14 C14 #14 C13 5 37 37 0 120.351 -0.220 0.003 0.000 0.279
C15 C14 #14 H14 37 37 5 0 120.244 -0.327 0.015 -0.003 0.250
H14 C14 #14 C15 5 37 37 0 120.244 -0.327 0.003 -0.001 0.279
C14 C15 #15 C16 37 37 37 0 120.447 0.470 0.015 -0.008 -0.411
C16 C15 #15 C14 37 37 37 0 120.447 0.470 0.028 -0.014 -0.411
C14 C15 #15 H15 37 37 5 0 119.996 -0.575 0.015 -0.006 0.250
H15 C15 #15 C14 5 37 37 0 119.996 -0.575 0.004 -0.001 0.279
C16 C15 #15 H15 37 37 5 0 119.557 -1.014 0.028 -0.018 0.250
H15 C15 #15 C16 5 37 37 0 119.557 -1.014 0.004 -0.003 0.279
C11 C16 #16 C15 37 37 37 0 121.562 1.585 0.029 -0.048 -0.411
C15 C16 #16 C11 37 37 37 0 121.562 1.585 0.028 -0.046 -0.411
C11 C16 #16 H16 37 37 5 0 122.366 1.795 0.029 0.033 0.250
H16 C16 #16 C11 5 37 37 0 122.366 1.795 0.001 0.001 0.279
C15 C16 #16 H16 37 37 5 0 116.072 -4.499 0.028 -0.080 0.250
H16 C16 #16 C15 5 37 37 0 116.072 -4.499 0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7307
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C6 C11 #11 9 10 3 37 0.245 0.000 -0.020
N2 N1 C11 C6 #9 9 10 37 3 -0.233 0.000 -0.020
C6 N1 C11 N2 #2 3 10 37 9 0.262 0.000 -0.020
N3 C4 N41 N5 #8 9 3 40 9 0.000 0.000 0.130
N3 C4 N5 N41 #5 9 3 9 40 0.000 0.000 0.130
N41 C4 N5 N3 #3 40 3 9 9 0.000 0.000 0.130
C4 N41 C42 C43 #7 3 40 1 1 -21.078 -0.049 -0.005
C4 N41 C43 C42 #6 3 40 1 1 21.251 -0.049 -0.005
C42 N41 C43 C4 #4 1 40 1 3 -20.321 -0.045 -0.005
N1 C6 N5 O61 #10 10 3 9 7 0.141 0.000 0.130
N1 C6 O61 N5 #8 10 3 7 9 -0.152 0.000 0.130
N5 C6 O61 N1 #1 9 3 7 10 0.142 0.000 0.130
N1 C11 C12 C16 #16 10 37 37 37 0.095 0.000 0.035
N1 C11 C16 C12 #12 10 37 37 37 -0.098 0.000 0.035
C12 C11 C16 N1 #1 37 37 37 10 0.092 0.000 0.035
C11 C12 C13 H12 #17 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015
C12 C13 C14 H13 #18 37 37 37 5 0.000 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015
C13 C14 C15 H14 #19 37 37 37 5 0.000 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015
C14 C15 C16 H15 #20 37 37 37 5 0.000 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 0.000 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 0.000 0.000 0.015
C11 C16 C15 H16 #21 37 37 37 5 0.117 0.000 0.015
C11 C16 H16 C15 #15 37 37 5 37 -0.118 0.000 0.015
C15 C16 H16 C11 #11 37 37 5 37 0.111 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1433
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 10 9 9 3 0 -0.481 0.001 0.000 12.000 0.000
N1 C6 #9 N5 #8 C4 10 3 9 3 1 -0.612 0.000 0.000 1.800 0.000
N1 C11 #11 C12 #12 C13 10 37 37 37 0 -179.982 0.000 0.000 7.000 0.000
N1 C11 #11 C12 #12 H12 10 37 37 5 0 0.049 0.000 0.000 7.000 0.000
N1 C11 #11 C16 #16 C15 10 37 37 37 0 179.981 0.000 0.000 7.000 0.000
N1 C11 #11 C16 #16 H16 10 37 37 5 0 0.120 0.000 0.000 7.000 0.000
N2 N1 #1 C6 #9 N5 9 10 3 9 2 0.849 0.001 0.000 6.000 0.000
N2 N1 #1 C6 #9 O61 9 10 3 7 0 -178.980 0.002 0.000 6.000 0.000
N2 N1 #1 C11 #11 C12 9 10 37 37 0 0.613 0.001 0.000 6.000 0.000
N2 N1 #1 C11 #11 C16 9 10 37 37 0 -179.274 0.001 0.000 6.000 0.000
N2 N3 #3 C4 #4 N41 9 9 3 40 1 -179.243 0.000 0.000 1.800 0.000
N2 N3 #3 C4 #4 N5 9 9 3 9 1 0.735 0.000 0.000 1.800 0.000
N3 N2 #2 N1 #1 C6 9 9 10 3 0 -0.301 0.000 0.000 6.000 0.000
N3 N2 #2 N1 #1 C11 9 9 10 37 0 179.967 0.000 0.000 6.000 0.000
N3 C4 #4 N41 #5 C42 9 3 40 1 2 -169.254 0.125 0.000 3.600 0.000
N3 C4 #4 N41 #5 C43 9 3 40 1 2 -13.875 0.207 0.000 3.600 0.000
N3 C4 #4 N5 #8 C6 9 3 9 3 0 -0.144 0.000 0.000 16.000 0.000
C4 N41 #5 C42 #6 H421 3 40 1 5 0 -169.199 0.019 0.000 0.000 0.250
C4 N41 #5 C42 #6 H422 3 40 1 5 0 -50.416 0.015 0.000 0.000 0.250
C4 N41 #5 C42 #6 H423 3 40 1 5 0 70.596 0.019 0.000 0.000 0.250
C4 N41 #5 C43 #7 H431 3 40 1 5 0 169.319 0.019 0.000 0.000 0.250
C4 N41 #5 C43 #7 H432 3 40 1 5 0 -70.400 0.018 0.000 0.000 0.250
C4 N41 #5 C43 #7 H433 3 40 1 5 0 50.479 0.015 0.000 0.000 0.250
C4 N5 #8 C6 #9 O61 3 9 3 7 1 179.228 0.000 0.000 1.800 0.000
N41 C4 #4 N5 #8 C6 40 3 9 3 0 179.833 0.000 0.000 16.000 0.000
C42 N41 #5 C4 #4 N5 1 40 3 9 0 10.768 0.136 0.000 3.900 0.000
C42 N41 #5 C43 #7 H431 1 40 1 5 0 -34.402 0.096 0.000 0.000 0.250
C42 N41 #5 C43 #7 H432 1 40 1 5 0 85.879 0.098 0.000 0.000 0.250
C42 N41 #5 C43 #7 H433 1 40 1 5 0 -153.242 0.104 0.000 0.000 0.250
C43 N41 #5 C4 #4 N5 1 40 3 9 0 166.147 0.224 0.000 3.900 0.000
C43 N41 #5 C42 #6 H421 1 40 1 5 0 34.328 0.097 0.000 0.000 0.250
C43 N41 #5 C42 #6 H422 1 40 1 5 0 153.111 0.105 0.000 0.000 0.250
C43 N41 #5 C42 #6 H423 1 40 1 5 0 -85.878 0.098 0.000 0.000 0.250
N5 C6 #9 N1 #1 C11 9 3 10 37 2 -179.454 0.001 0.000 6.000 0.000
C6 N1 #1 C11 #11 C12 3 10 37 37 0 -179.100 0.001 0.000 6.000 0.000
C6 N1 #1 C11 #11 C16 3 10 37 37 0 1.013 0.002 0.000 6.000 0.000
O61 C6 #9 N1 #1 C11 7 3 10 37 0 0.717 0.001 0.000 6.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.028 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.034 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 H15 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C12 C11 #11 C16 #16 C15 37 37 37 37 0 0.091 0.000 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 -0.088 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.930 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 37 37 37 5 0 179.836 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000
C16 C11 #11 C12 #12 H12 37 37 37 5 0 179.943 0.000 0.000 7.000 0.000
C16 C15 #15 C14 #14 H14 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.014 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.024 0.000 0.000 7.000 0.000
H15 C15 #15 C16 #16 H16 5 37 37 5 0 -0.124 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.4087
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-40.683 38.236 69.638 -31.402 -80.320 1.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.635 3.921 5.779 -1.858 -7.585 3.938 0.070
N41 #5 N1 #1 4.027 -0.069 0.046 -0.115 7.382 3.890 0.072
N41 #5 N2 #2 3.522 -0.040 0.214 -0.253 3.408 3.841 0.072
C42 #6 N3 #3 3.705 -0.064 0.119 -0.183 -5.165 3.867 0.069
C43 #7 N2 #2 4.036 -0.065 0.040 -0.105 -1.860 3.867 0.069
C43 #7 N3 #3 2.800 1.671 2.788 -1.118 -6.805 3.867 0.069
N5 #8 N2 #2 2.700 2.095 3.384 -1.289 3.712 3.789 0.072
N5 #8 C42 #6 2.757 2.002 3.237 -1.235 -21.649 3.867 0.069
N5 #8 C43 #7 3.635 -0.056 0.151 -0.207 -16.487 3.867 0.069
C6 #9 N3 #3 2.686 2.842 4.354 -1.512 -16.155 3.892 0.069
C6 #9 N41 #5 3.569 -0.026 0.238 -0.265 -45.620 3.938 0.070
C6 #9 C42 #6 4.116 -0.064 0.041 -0.105 24.745 3.961 0.068
O61 #10 N2 #2 3.528 -0.068 0.112 -0.181 2.460 3.655 0.072
O61 #10 N3 #3 3.913 -0.062 0.030 -0.092 10.077 3.655 0.072
O61 #10 C4 #4 3.391 -0.014 0.251 -0.265 -29.335 3.776 0.066
C11 #11 N3 #3 3.510 0.031 0.350 -0.318 -1.727 4.015 0.066
C11 #11 C4 #4 4.070 -0.067 0.072 -0.139 6.706 4.095 0.067
C11 #11 N5 #8 3.723 -0.046 0.172 -0.217 -5.105 4.015 0.066
C11 #11 O61 #10 2.937 0.948 1.733 -0.784 -5.561 3.916 0.061
C12 #12 N2 #2 2.703 3.518 5.221 -1.703 0.841 4.015 0.066
C12 #12 N3 #3 3.940 -0.066 0.085 -0.150 2.634 4.015 0.066
C12 #12 C6 #9 3.783 -0.044 0.181 -0.224 -8.196 4.095 0.067
C12 #12 O61 #10 4.337 -0.046 0.016 -0.062 6.472 3.916 0.061
C13 #13 N1 #1 3.766 -0.048 0.172 -0.220 1.126 4.055 0.068
C13 #13 N2 #2 4.102 -0.065 0.050 -0.115 0.744 4.015 0.066
C14 #14 N1 #1 4.280 -0.061 0.034 -0.095 1.323 4.055 0.068
C14 #14 C11 #11 2.841 3.370 5.039 -1.670 -1.512 4.193 0.068
C15 #15 N1 #1 3.784 -0.051 0.162 -0.213 1.120 4.055 0.068
C15 #15 C6 #9 4.429 -0.056 0.024 -0.080 -9.352 4.095 0.067
C15 #15 O61 #10 4.179 -0.053 0.026 -0.079 6.713 3.916 0.061
C15 #15 C12 #12 2.772 4.291 6.243 -1.952 1.986 4.193 0.068
C16 #16 N2 #2 3.671 -0.034 0.204 -0.238 0.623 4.015 0.066
C16 #16 N5 #8 4.383 -0.053 0.021 -0.075 7.428 4.015 0.066
C16 #16 C6 #9 3.028 1.249 2.193 -0.944 -10.207 4.095 0.067
C16 #16 O61 #10 2.842 1.429 2.397 -0.968 9.818 3.916 0.061
C16 #16 C13 #13 2.782 4.143 6.051 -1.908 1.979 4.193 0.068
H12 #17 N1 #1 2.715 0.374 0.720 -0.346 -1.554 3.563 0.030
H12 #17 N2 #2 2.371 1.500 2.252 -0.752 -1.275 3.489 0.031
H12 #17 N3 #3 3.506 -0.031 0.029 -0.060 -2.956 3.489 0.031
H12 #17 C14 #14 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025
H12 #17 C15 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025
H12 #17 C16 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #18 C11 #11 3.436 -0.009 0.084 -0.094 1.254 3.793 0.025
H13 #18 C15 #15 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H13 #18 C16 #16 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025
H13 #18 H12 #17 2.435 0.081 0.238 -0.157 2.255 2.970 0.022
H14 #19 C11 #11 3.928 -0.023 0.016 -0.039 1.465 3.793 0.025
H14 #19 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H14 #19 C16 #16 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H14 #19 H13 #18 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H15 #20 C11 #11 3.426 -0.008 0.088 -0.095 1.258 3.793 0.025
H15 #20 C12 #12 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025
H15 #20 C13 #13 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H15 #20 H14 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H16 #21 N1 #1 2.789 0.253 0.544 -0.291 -1.513 3.563 0.030
H16 #21 C6 #9 2.780 0.326 0.637 -0.311 14.803 3.633 0.027
H16 #21 O61 #10 2.172 2.250 3.279 -1.029 -12.778 3.280 0.036
H16 #21 C12 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H16 #21 C13 #13 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H16 #21 C14 #14 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H16 #21 H15 #20 2.416 0.095 0.260 -0.165 2.273 2.970 0.022
H421 #22 C4 #4 3.378 -0.020 0.069 -0.088 0.000 3.633 0.027
H421 #22 C43 #7 2.596 0.707 1.170 -0.463 0.000 3.599 0.028
H422 #23 C4 #4 2.719 0.440 0.799 -0.359 0.000 3.633 0.027
H422 #23 C43 #7 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H422 #23 N5 #8 2.578 0.587 1.029 -0.442 0.000 3.489 0.031
H422 #23 C6 #9 3.870 -0.024 0.012 -0.036 0.000 3.633 0.027
H423 #24 C4 #4 2.843 0.234 0.504 -0.269 0.000 3.633 0.027
H423 #24 C43 #7 2.948 0.108 0.313 -0.205 0.000 3.599 0.028
H423 #24 N5 #8 2.962 0.050 0.231 -0.181 0.000 3.489 0.031
H431 #25 C4 #4 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027
H431 #25 C42 #6 2.597 0.704 1.167 -0.463 0.000 3.599 0.028
H431 #25 H421 #22 2.247 0.299 0.562 -0.263 0.000 2.970 0.022
H432 #26 N3 #3 3.017 0.026 0.187 -0.161 0.000 3.489 0.031
H432 #26 C4 #4 2.850 0.225 0.490 -0.265 0.000 3.633 0.027
H432 #26 C42 #6 2.947 0.108 0.314 -0.206 0.000 3.599 0.028
H432 #26 H423 #24 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022
H433 #27 N2 #2 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031
H433 #27 N3 #3 2.586 0.565 0.999 -0.433 0.000 3.489 0.031
H433 #27 C4 #4 2.729 0.418 0.768 -0.350 0.000 3.633 0.027
H433 #27 C42 #6 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEFVAL
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 54 C3 #3 3 O31 #4 7
N4 #5 9 C5 #6 3 N51 #7 40 C52 #8 1
C53 #9 1 N21 #10 40 C22 #11 37 C23 #12 37
C24 #13 37 C25 #14 37 C26 #15 37 C27 #16 37
C28 #17 1 H23 #18 5 H24 #19 5 H26 #20 5
H27 #21 5 H281 #22 5 H282 #23 5 H283 #24 5
H521 #25 5 H522 #26 5 H523 #27 5 H531 #28 5
H532 #29 5 H533 #30 5 H1 #31 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N+=N C3 #3 CONN O31 #4 O=CN
N4 #5 N=C C5 #6 C=N N51 #7 NC=N C52 #8 CR
C53 #9 CR N21 #10 NC=C C22 #11 CB C23 #12 CB
C24 #13 CB C25 #14 CB C26 #15 CB C27 #16 CB
C28 #17 CR H23 #18 HC H24 #19 HC H26 #20 HC
H27 #21 HC H281 #22 HC H282 #23 HC H283 #24 HC
H521 #25 HC H522 #26 HC H523 #27 HC H531 #28 HC
H532 #29 HC H533 #30 HC H1 #31 HNCC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.093 N2 #2 0.393 C3 #3 1.110 O31 #4 -0.570
N4 #5 -0.661 C5 #6 0.711 N51 #7 -0.788 C52 #8 0.369
C53 #9 0.369 N21 #10 -0.340 C22 #11 0.100 C23 #12 -0.150
C24 #13 -0.150 C25 #14 -0.143 C26 #15 -0.150 C27 #16 -0.150
C28 #17 0.143 H23 #18 0.150 H24 #19 0.150 H26 #20 0.150
H27 #21 0.150 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000
H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000
H532 #29 0.000 H533 #30 0.000 H1 #31 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 O31 #4 0.000
N4 #5 0.000 C5 #6 0.000 N51 #7 0.000 C52 #8 0.000
C53 #9 0.000 N21 #10 0.000 C22 #11 0.000 C23 #12 0.000
C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 C27 #16 0.000
C28 #17 0.000 H23 #18 0.000 H24 #19 0.000 H26 #20 0.000
H27 #21 0.000 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000
H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000
H532 #29 0.000 H533 #30 0.000 H1 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 13.92912
Bond Stretching 3.37086
Angle Bending 9.50729
Out-of-Plane Bending -0.56843
Stretch-Bend -0.10106
Bond Torsion
Rotatable Bonds 16.12895
Ring Bonds 0.12630
Total Torsion 16.25525
Nonbonded
vdW Repulsion 56.77099
vdW Attraction -29.53741
Net vdW 27.23358
Electrostatic -41.76837
RMS gradient = 1.91E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 54 0 1.332 1.323 0.009 0.026 4.991
N1 #1 C5 #6 9 3 1 1.397 1.364 0.033 0.453 6.273
N2 #2 C3 #3 54 3 1 1.537 1.563 -0.026 0.144 2.771
N2 #2 N21 #10 54 40 0 1.277 1.256 0.021 0.199 6.817
C3 #3 O31 #4 3 7 0 1.216 1.222 -0.006 0.038 12.950
C3 #3 N4 #5 3 9 1 1.341 1.364 -0.023 0.249 6.273
N4 #5 C5 #6 9 3 0 1.304 1.290 0.014 0.132 10.077
C5 #6 N51 #7 3 40 0 1.383 1.370 0.013 0.072 6.110
N51 #7 C52 #8 40 1 0 1.461 1.446 0.015 0.082 4.922
N51 #7 C53 #9 40 1 0 1.465 1.446 0.019 0.118 4.922
C52 #8 H521 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #8 H522 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #8 H523 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C53 #9 H531 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C53 #9 H532 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C53 #9 H533 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
N21 #10 C22 #11 40 37 0 1.419 1.398 0.021 0.182 6.168
N21 #10 H1 #31 40 28 0 1.025 1.018 0.007 0.021 6.576
C22 #11 C23 #12 37 37 0 1.403 1.374 0.029 0.323 5.573
C22 #11 C27 #16 37 37 0 1.404 1.374 0.030 0.332 5.573
C23 #12 C24 #13 37 37 0 1.398 1.374 0.024 0.213 5.573
C23 #12 H23 #18 37 5 0 1.088 1.084 0.004 0.008 5.306
C24 #13 C25 #14 37 37 0 1.398 1.374 0.024 0.224 5.573
C24 #13 H24 #19 37 5 0 1.090 1.084 0.006 0.012 5.306
C25 #14 C26 #15 37 37 0 1.398 1.374 0.024 0.220 5.573
C25 #14 C28 #17 37 1 0 1.502 1.486 0.016 0.087 4.957
C26 #15 C27 #16 37 37 0 1.397 1.374 0.023 0.207 5.573
C26 #15 H26 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C27 #16 H27 #21 37 5 0 1.088 1.084 0.004 0.007 5.306
C28 #17 H281 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C28 #17 H282 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C28 #17 H283 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3709
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C5 54 9 3 1 101.119 98.943 2.176 0.168 1.643
N1 N2 #2 C3 9 54 3 1 109.465 114.457 -4.992 0.638 1.128
N1 N2 #2 N21 9 54 40 0 129.477 123.403 6.074 0.926 1.195
C3 N2 #2 N21 3 54 40 1 121.033 116.439 4.594 0.495 1.105
N2 C3 #3 O31 54 3 7 1 120.293 114.184 6.109 1.009 1.288
N2 C3 #3 N4 54 3 9 2 104.715 108.056 -3.341 0.312 1.244
O31 C3 #3 N4 7 3 9 1 134.972 127.084 7.888 1.478 1.147
C3 N4 #5 C5 3 9 3 1 106.168 111.488 -5.320 0.775 1.204
N1 C5 #6 N4 9 3 9 1 118.532 120.094 -1.562 0.061 1.119
N1 C5 #6 N51 9 3 40 1 120.493 124.152 -3.659 0.306 1.018
N4 C5 #6 N51 9 3 40 0 120.973 128.078 -7.105 0.980 0.844
C5 N51 #7 C52 3 40 1 0 121.350 118.319 3.031 0.199 1.007
C5 N51 #7 C53 3 40 1 0 120.351 118.319 2.032 0.090 1.007
C52 N51 #7 C53 1 40 1 0 114.908 113.703 1.205 0.034 1.064
N51 C52 #8 H521 40 1 5 0 110.994 109.870 1.124 0.020 0.719
N51 C52 #8 H522 40 1 5 0 111.442 109.870 1.572 0.039 0.719
N51 C52 #8 H523 40 1 5 0 110.144 109.870 0.274 0.001 0.719
H521 C52 #8 H522 5 1 5 0 106.897 108.836 -1.939 0.043 0.516
H521 C52 #8 H523 5 1 5 0 108.772 108.836 -0.064 0.000 0.516
H522 C52 #8 H523 5 1 5 0 108.481 108.836 -0.355 0.001 0.516
N51 C53 #9 H531 40 1 5 0 111.006 109.870 1.136 0.020 0.719
N51 C53 #9 H532 40 1 5 0 110.166 109.870 0.296 0.001 0.719
N51 C53 #9 H533 40 1 5 0 111.382 109.870 1.512 0.036 0.719
H531 C53 #9 H532 5 1 5 0 108.905 108.836 0.069 0.000 0.516
H531 C53 #9 H533 5 1 5 0 106.863 108.836 -1.973 0.045 0.516
H532 C53 #9 H533 5 1 5 0 108.409 108.836 -0.427 0.002 0.516
N2 N21 #10 C22 54 40 37 0 114.644 107.777 6.867 1.372 1.394
N2 N21 #10 H1 54 40 28 0 118.203 118.714 -0.511 0.004 0.738
C22 N21 #10 H1 37 40 28 0 111.171 110.288 0.883 0.011 0.662
N21 C22 #11 C23 40 37 37 0 119.671 121.633 -1.962 0.089 1.045
N21 C22 #11 C27 40 37 37 0 121.674 121.633 0.041 0.000 1.045
C23 C22 #11 C27 37 37 37 0 118.604 119.977 -1.373 0.028 0.669
C22 C23 #12 C24 37 37 37 0 120.600 119.977 0.623 0.006 0.669
C22 C23 #12 H23 37 37 5 0 121.454 120.571 0.883 0.010 0.563
C24 C23 #12 H23 37 37 5 0 117.945 120.571 -2.626 0.087 0.563
C23 C24 #13 C25 37 37 37 0 120.538 119.977 0.561 0.005 0.669
C23 C24 #13 H24 37 37 5 0 119.474 120.571 -1.097 0.015 0.563
C25 C24 #13 H24 37 37 5 0 119.987 120.571 -0.584 0.004 0.563
C24 C25 #14 C26 37 37 37 0 119.101 119.977 -0.876 0.011 0.669
C24 C25 #14 C28 37 37 1 0 120.420 120.419 0.001 0.000 0.803
C26 C25 #14 C28 37 37 1 0 120.443 120.419 0.024 0.000 0.803
C25 C26 #15 C27 37 37 37 0 120.477 119.977 0.500 0.004 0.669
C25 C26 #15 H26 37 37 5 0 120.025 120.571 -0.546 0.004 0.563
C27 C26 #15 H26 37 37 5 0 119.494 120.571 -1.077 0.014 0.563
C22 C27 #16 C26 37 37 37 0 120.671 119.977 0.694 0.007 0.669
C22 C27 #16 H27 37 37 5 0 121.122 120.571 0.551 0.004 0.563
C26 C27 #16 H27 37 37 5 0 118.185 120.571 -2.386 0.071 0.563
C25 C28 #17 H281 37 1 5 0 109.952 109.491 0.461 0.003 0.627
C25 C28 #17 H282 37 1 5 0 110.884 109.491 1.393 0.026 0.627
C25 C28 #17 H283 37 1 5 0 110.890 109.491 1.399 0.027 0.627
H281 C28 #17 H282 5 1 5 0 108.900 108.836 0.064 0.000 0.516
H281 C28 #17 H283 5 1 5 0 108.896 108.836 0.060 0.000 0.516
H282 C28 #17 H283 5 1 5 0 107.243 108.836 -1.593 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 9.5073
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C5 54 9 3 1 101.119 2.176 0.009 0.014 0.300
C5 N1 #1 N2 3 9 54 1 101.119 2.176 0.033 0.054 0.300
N1 N2 #2 C3 9 54 3 1 109.465 -4.992 0.009 -0.033 0.300
C3 N2 #2 N1 3 54 9 1 109.465 -4.992 -0.026 0.098 0.300
N1 N2 #2 N21 9 54 40 0 129.477 6.074 0.009 0.040 0.300
N21 N2 #2 N1 40 54 9 0 129.477 6.074 0.021 0.094 0.300
C3 N2 #2 N21 3 54 40 1 121.033 4.594 -0.026 -0.090 0.300
N21 N2 #2 C3 40 54 3 1 121.033 4.594 0.021 0.071 0.300
N2 C3 #3 O31 54 3 7 2 120.293 6.109 -0.026 -0.120 0.300
O31 C3 #3 N2 7 3 54 2 120.293 6.109 -0.006 -0.029 0.300
N2 C3 #3 N4 54 3 9 3 104.715 -3.341 -0.026 0.066 0.300
N4 C3 #3 N2 9 3 54 3 104.715 -3.341 -0.023 0.058 0.300
O31 C3 #3 N4 7 3 9 2 134.972 7.888 -0.006 -0.038 0.300
N4 C3 #3 O31 9 3 7 2 134.972 7.888 -0.023 -0.137 0.300
C3 N4 #5 C5 3 9 3 1 106.168 -5.320 -0.023 0.092 0.300
C5 N4 #5 C3 3 9 3 1 106.168 -5.320 0.014 -0.055 0.300
N1 C5 #6 N4 9 3 9 1 118.532 -1.562 0.033 -0.039 0.300
N4 C5 #6 N1 9 3 9 1 118.532 -1.562 0.014 -0.016 0.300
N1 C5 #6 N51 9 3 40 1 120.493 -3.659 0.033 -0.090 0.300
N51 C5 #6 N1 40 3 9 1 120.493 -3.659 0.013 -0.036 0.300
N4 C5 #6 N51 9 3 40 0 120.973 -7.105 0.014 -0.166 0.680
N51 C5 #6 N4 40 3 9 0 120.973 -7.105 0.013 -0.060 0.260
C5 N51 #7 C52 3 40 1 0 121.350 3.031 0.013 0.030 0.300
C52 N51 #7 C5 1 40 3 0 121.350 3.031 0.015 0.035 0.300
C5 N51 #7 C53 3 40 1 0 120.351 2.032 0.013 0.020 0.300
C53 N51 #7 C5 1 40 3 0 120.351 2.032 0.019 0.028 0.300
C52 N51 #7 C53 1 40 1 0 114.908 1.205 0.015 0.014 0.300
C53 N51 #7 C52 1 40 1 0 114.908 1.205 0.019 0.017 0.300
N51 C52 #8 H521 40 1 5 0 110.994 1.124 0.015 0.015 0.335
H521 C52 #8 N51 5 1 40 0 110.994 1.124 0.002 0.000 0.023
N51 C52 #8 H522 40 1 5 0 111.442 1.572 0.015 0.020 0.335
H522 C52 #8 N51 5 1 40 0 111.442 1.572 0.002 0.000 0.023
N51 C52 #8 H523 40 1 5 0 110.144 0.274 0.015 0.004 0.335
H523 C52 #8 N51 5 1 40 0 110.144 0.274 0.002 0.000 0.023
H521 C52 #8 H522 5 1 5 0 106.897 -1.939 0.002 -0.001 0.115
H522 C52 #8 H521 5 1 5 0 106.897 -1.939 0.002 -0.001 0.115
H521 C52 #8 H523 5 1 5 0 108.772 -0.064 0.002 0.000 0.115
H523 C52 #8 H521 5 1 5 0 108.772 -0.064 0.002 0.000 0.115
H522 C52 #8 H523 5 1 5 0 108.481 -0.355 0.002 0.000 0.115
H523 C52 #8 H522 5 1 5 0 108.481 -0.355 0.002 0.000 0.115
N51 C53 #9 H531 40 1 5 0 111.006 1.136 0.019 0.018 0.335
H531 C53 #9 N51 5 1 40 0 111.006 1.136 0.002 0.000 0.023
N51 C53 #9 H532 40 1 5 0 110.166 0.296 0.019 0.005 0.335
H532 C53 #9 N51 5 1 40 0 110.166 0.296 0.002 0.000 0.023
N51 C53 #9 H533 40 1 5 0 111.382 1.512 0.019 0.024 0.335
H533 C53 #9 N51 5 1 40 0 111.382 1.512 0.002 0.000 0.023
H531 C53 #9 H532 5 1 5 0 108.905 0.069 0.002 0.000 0.115
H532 C53 #9 H531 5 1 5 0 108.905 0.069 0.002 0.000 0.115
H531 C53 #9 H533 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115
H533 C53 #9 H531 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115
H532 C53 #9 H533 5 1 5 0 108.409 -0.427 0.002 0.000 0.115
H533 C53 #9 H532 5 1 5 0 108.409 -0.427 0.002 0.000 0.115
N2 N21 #10 C22 54 40 37 0 114.644 6.867 0.021 0.106 0.300
C22 N21 #10 N2 37 40 54 0 114.644 6.867 0.021 0.107 0.300
N2 N21 #10 H1 54 40 28 0 118.203 -0.511 0.021 -0.008 0.300
H1 N21 #10 N2 28 40 54 0 118.203 -0.511 0.007 -0.001 0.100
C22 N21 #10 H1 37 40 28 0 111.171 0.883 0.021 0.019 0.423
H1 N21 #10 C22 28 40 37 0 111.171 0.883 0.007 0.003 0.186
N21 C22 #11 C23 40 37 37 0 119.671 -1.962 0.021 -0.092 0.901
C23 C22 #11 N21 37 37 40 0 119.671 -1.962 0.029 -0.062 0.429
N21 C22 #11 C27 40 37 37 0 121.674 0.041 0.021 0.002 0.901
C27 C22 #11 N21 37 37 40 0 121.674 0.041 0.030 0.001 0.429
C23 C22 #11 C27 37 37 37 0 118.604 -1.373 0.029 0.041 -0.411
C27 C22 #11 C23 37 37 37 0 118.604 -1.373 0.030 0.042 -0.411
C22 C23 #12 C24 37 37 37 0 120.600 0.623 0.029 -0.019 -0.411
C24 C23 #12 C22 37 37 37 0 120.600 0.623 0.024 -0.015 -0.411
C22 C23 #12 H23 37 37 5 0 121.454 0.883 0.029 0.016 0.250
H23 C23 #12 C22 5 37 37 0 121.454 0.883 0.004 0.003 0.279
C24 C23 #12 H23 37 37 5 0 117.945 -2.626 0.024 -0.039 0.250
H23 C23 #12 C24 5 37 37 0 117.945 -2.626 0.004 -0.008 0.279
C23 C24 #13 C25 37 37 37 0 120.538 0.561 0.024 -0.014 -0.411
C25 C24 #13 C23 37 37 37 0 120.538 0.561 0.024 -0.014 -0.411
C23 C24 #13 H24 37 37 5 0 119.474 -1.097 0.024 -0.016 0.250
H24 C24 #13 C23 5 37 37 0 119.474 -1.097 0.006 -0.004 0.279
C25 C24 #13 H24 37 37 5 0 119.987 -0.584 0.024 -0.009 0.250
H24 C24 #13 C25 5 37 37 0 119.987 -0.584 0.006 -0.002 0.279
C24 C25 #14 C26 37 37 37 0 119.101 -0.876 0.024 0.022 -0.411
C26 C25 #14 C24 37 37 37 0 119.101 -0.876 0.024 0.022 -0.411
C24 C25 #14 C28 37 37 1 0 120.420 0.001 0.024 0.000 0.311
C28 C25 #14 C24 1 37 37 0 120.420 0.001 0.016 0.000 0.485
C26 C25 #14 C28 37 37 1 0 120.443 0.024 0.024 0.000 0.311
C28 C25 #14 C26 1 37 37 0 120.443 0.024 0.016 0.000 0.485
C25 C26 #15 C27 37 37 37 0 120.477 0.500 0.024 -0.012 -0.411
C27 C26 #15 C25 37 37 37 0 120.477 0.500 0.023 -0.012 -0.411
C25 C26 #15 H26 37 37 5 0 120.025 -0.546 0.024 -0.008 0.250
H26 C26 #15 C25 5 37 37 0 120.025 -0.546 0.005 -0.002 0.279
C27 C26 #15 H26 37 37 5 0 119.494 -1.077 0.023 -0.016 0.250
H26 C26 #15 C27 5 37 37 0 119.494 -1.077 0.005 -0.004 0.279
C22 C27 #16 C26 37 37 37 0 120.671 0.694 0.030 -0.021 -0.411
C26 C27 #16 C22 37 37 37 0 120.671 0.694 0.023 -0.017 -0.411
C22 C27 #16 H27 37 37 5 0 121.122 0.551 0.030 0.010 0.250
H27 C27 #16 C22 5 37 37 0 121.122 0.551 0.004 0.002 0.279
C26 C27 #16 H27 37 37 5 0 118.185 -2.386 0.023 -0.035 0.250
H27 C27 #16 C26 5 37 37 0 118.185 -2.386 0.004 -0.007 0.279
C25 C28 #17 H281 37 1 5 0 109.952 0.461 0.016 0.005 0.287
H281 C28 #17 C25 5 1 37 0 109.952 0.461 0.001 0.000 0.074
C25 C28 #17 H282 37 1 5 0 110.884 1.393 0.016 0.016 0.287
H282 C28 #17 C25 5 1 37 0 110.884 1.393 0.002 0.001 0.074
C25 C28 #17 H283 37 1 5 0 110.890 1.399 0.016 0.016 0.287
H283 C28 #17 C25 5 1 37 0 110.890 1.399 0.002 0.001 0.074
H281 C28 #17 H282 5 1 5 0 108.900 0.064 0.001 0.000 0.115
H282 C28 #17 H281 5 1 5 0 108.900 0.064 0.002 0.000 0.115
H281 C28 #17 H283 5 1 5 0 108.896 0.060 0.001 0.000 0.115
H283 C28 #17 H281 5 1 5 0 108.896 0.060 0.002 0.000 0.115
H282 C28 #17 H283 5 1 5 0 107.243 -1.593 0.002 -0.001 0.115
H283 C28 #17 H282 5 1 5 0 107.243 -1.593 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 C3 N21 #10 9 54 3 40 -1.410 0.001 0.020
N1 N2 N21 C3 #3 9 54 40 3 1.723 0.001 0.020
C3 N2 N21 N1 #1 3 54 40 9 -1.552 0.001 0.020
N2 C3 O31 N4 #5 54 3 7 9 -1.370 0.005 0.130
N2 C3 N4 O31 #4 54 3 9 7 1.223 0.004 0.130
O31 C3 N4 N2 #2 7 3 9 54 -1.672 0.008 0.130
N1 C5 N4 N51 #7 9 3 9 40 0.436 0.001 0.130
N1 C5 N51 N4 #5 9 3 40 9 -0.445 0.001 0.130
N4 C5 N51 N1 #1 9 3 40 9 0.447 0.001 0.130
C5 N51 C52 C53 #9 3 40 1 1 18.726 -0.038 -0.005
C5 N51 C53 C52 #8 3 40 1 1 -18.524 -0.038 -0.005
C52 N51 C53 C5 #6 1 40 1 3 17.595 -0.034 -0.005
N2 N21 C22 H1 #31 54 40 37 28 -39.200 -0.168 -0.005
N2 N21 H1 C22 #11 54 40 28 37 40.681 -0.181 -0.005
C22 N21 H1 N2 #2 37 40 28 54 -38.028 -0.159 -0.005
N21 C22 C23 C27 #16 40 37 37 37 2.238 0.005 0.046
N21 C22 C27 C23 #12 40 37 37 37 -2.285 0.005 0.046
C23 C22 C27 N21 #10 37 37 37 40 2.215 0.005 0.046
C22 C23 C24 H23 #18 37 37 37 5 0.000 0.000 0.015
C22 C23 H23 C24 #13 37 37 5 37 0.000 0.000 0.015
C24 C23 H23 C22 #11 37 37 5 37 0.000 0.000 0.015
C23 C24 C25 H24 #19 37 37 37 5 0.365 0.000 0.015
C23 C24 H24 C25 #14 37 37 5 37 -0.361 0.000 0.015
C25 C24 H24 C23 #12 37 37 5 37 0.363 0.000 0.015
C24 C25 C26 C28 #17 37 37 37 1 -1.876 0.003 0.040
C24 C25 C28 C26 #15 37 37 1 37 1.901 0.003 0.040
C26 C25 C28 C24 #13 37 37 1 37 -1.901 0.003 0.040
C25 C26 C27 H26 #20 37 37 37 5 0.702 0.000 0.015
C25 C26 H26 C27 #16 37 37 5 37 -0.699 0.000 0.015
C27 C26 H26 C25 #14 37 37 5 37 0.695 0.000 0.015
C22 C27 C26 H27 #21 37 37 37 5 -1.471 0.001 0.015
C22 C27 H27 C26 #15 37 37 5 37 1.478 0.001 0.015
C26 C27 H27 C22 #11 37 37 5 37 -1.436 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5684
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 O31 9 54 3 7 1 -178.961 0.001 0.000 2.500 0.000
N1 N2 #2 C3 #3 N4 9 54 3 9 1 -0.378 0.000 0.000 2.500 0.000
N1 N2 #2 N21 #10 C22 9 54 40 37 0 34.821 1.174 0.000 3.600 0.000
N1 N2 #2 N21 #10 H1 9 54 40 28 0 169.000 0.131 0.000 3.600 0.000
N1 C5 #6 N4 #5 C3 9 3 9 3 0 -0.027 0.000 0.000 16.000 0.000
N1 C5 #6 N51 #7 C52 9 3 40 1 2 -13.276 0.190 0.000 3.600 0.000
N1 C5 #6 N51 #7 C53 9 3 40 1 2 -171.436 0.080 0.000 3.600 0.000
N2 N1 #1 C5 #6 N4 54 9 3 9 1 -0.216 0.000 0.000 1.800 0.000
N2 N1 #1 C5 #6 N51 54 9 3 40 1 -179.709 0.000 0.000 1.800 0.000
N2 C3 #3 N4 #5 C5 54 3 9 3 1 0.227 0.000 0.000 1.800 0.000
N2 N21 #10 C22 #11 C23 54 40 37 37 0 106.056 3.694 0.000 4.000 0.000
N2 N21 #10 C22 #11 C27 54 40 37 37 0 -71.314 3.589 0.000 4.000 0.000
C3 N2 #2 N1 #1 C5 3 54 9 3 0 0.335 0.000 0.000 12.000 0.000
C3 N2 #2 N21 #10 C22 3 54 40 37 2 -147.189 1.057 0.000 3.600 0.000
C3 N2 #2 N21 #10 H1 3 54 40 28 2 -13.011 0.182 0.000 3.600 0.000
C3 N4 #5 C5 #6 N51 3 9 3 40 0 179.464 0.001 0.000 16.000 0.000
O31 C3 #3 N2 #2 N21 7 3 54 40 1 2.684 0.005 0.000 2.500 0.000
O31 C3 #3 N4 #5 C5 7 3 9 3 1 178.498 0.001 0.000 1.800 0.000
N4 C3 #3 N2 #2 N21 9 3 54 40 1 -178.732 0.001 0.000 2.500 0.000
N4 C5 #6 N51 #7 C52 9 3 40 1 0 167.243 0.190 0.000 3.900 0.000
N4 C5 #6 N51 #7 C53 9 3 40 1 0 9.083 0.097 0.000 3.900 0.000
C5 N1 #1 N2 #2 N21 3 9 54 40 0 178.508 0.008 0.000 12.000 0.000
C5 N51 #7 C52 #8 H521 3 40 1 5 0 46.324 0.031 0.000 0.000 0.250
C5 N51 #7 C52 #8 H522 3 40 1 5 0 165.348 0.035 0.000 0.000 0.250
C5 N51 #7 C52 #8 H523 3 40 1 5 0 -74.200 0.033 0.000 0.000 0.250
C5 N51 #7 C53 #9 H531 3 40 1 5 0 -47.482 0.026 0.000 0.000 0.250
C5 N51 #7 C53 #9 H532 3 40 1 5 0 73.231 0.029 0.000 0.000 0.250
C5 N51 #7 C53 #9 H533 3 40 1 5 0 -166.432 0.030 0.000 0.000 0.250
C52 N51 #7 C53 #9 H531 1 40 1 5 0 153.023 0.105 0.000 0.000 0.250
C52 N51 #7 C53 #9 H532 1 40 1 5 0 -86.264 0.101 0.000 0.000 0.250
C52 N51 #7 C53 #9 H533 1 40 1 5 0 34.073 0.099 0.000 0.000 0.250
C53 N51 #7 C52 #8 H521 1 40 1 5 0 -154.406 0.096 0.000 0.000 0.250
C53 N51 #7 C52 #8 H522 1 40 1 5 0 -35.382 0.090 0.000 0.000 0.250
C53 N51 #7 C52 #8 H523 1 40 1 5 0 85.070 0.093 0.000 0.000 0.250
N21 C22 #11 C23 #12 C24 40 37 37 37 0 -177.718 0.011 0.000 7.000 0.000
N21 C22 #11 C23 #12 H23 40 37 37 5 0 2.233 0.011 0.000 7.000 0.000
N21 C22 #11 C27 #16 C26 40 37 37 37 0 177.753 0.011 0.000 7.000 0.000
N21 C22 #11 C27 #16 H27 40 37 37 5 0 -3.966 0.033 0.000 7.000 0.000
C22 C23 #12 C24 #13 C25 37 37 37 37 0 -0.472 0.000 0.000 7.000 0.000
C22 C23 #12 C24 #13 H24 37 37 37 5 0 179.948 0.000 0.000 7.000 0.000
C22 C27 #16 C26 #15 C25 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000
C22 C27 #16 C26 #15 H26 37 37 37 5 0 179.488 0.001 0.000 7.000 0.000
C23 C22 #11 N21 #10 H1 37 37 40 28 0 -31.274 2.937 0.715 2.628 3.355
C23 C22 #11 C27 #16 C26 37 37 37 37 0 0.356 0.000 0.000 7.000 0.000
C23 C22 #11 C27 #16 H27 37 37 37 5 0 178.637 0.004 0.000 7.000 0.000
C23 C24 #13 C25 #14 C26 37 37 37 37 0 1.114 0.003 0.000 7.000 0.000
C23 C24 #13 C25 #14 C28 37 37 37 1 0 178.939 0.002 0.000 7.000 0.000
C24 C23 #12 C22 #11 C27 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000
C24 C25 #14 C26 #15 C27 37 37 37 37 0 -1.025 0.002 0.000 7.000 0.000
C24 C25 #14 C26 #15 H26 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000
C24 C25 #14 C28 #17 H281 37 37 1 5 0 -88.813 -0.236 0.000 -0.420 0.391
C24 C25 #14 C28 #17 H282 37 37 1 5 0 31.675 0.063 0.000 -0.420 0.391
C24 C25 #14 C28 #17 H283 37 37 1 5 0 150.700 0.088 0.000 -0.420 0.391
C25 C24 #13 C23 #12 H23 37 37 37 5 0 179.576 0.000 0.000 7.000 0.000
C25 C26 #15 C27 #16 H27 37 37 37 5 0 -178.036 0.008 0.000 7.000 0.000
C26 C25 #14 C24 #13 H24 37 37 37 5 0 -179.307 0.001 0.000 7.000 0.000
C26 C25 #14 C28 #17 H281 37 37 1 5 0 88.982 -0.235 0.000 -0.420 0.391
C26 C25 #14 C28 #17 H282 37 37 1 5 0 -150.530 0.088 0.000 -0.420 0.391
C26 C25 #14 C28 #17 H283 37 37 1 5 0 -31.504 0.065 0.000 -0.420 0.391
C27 C22 #11 N21 #10 H1 37 37 40 28 0 151.356 2.206 0.715 2.628 3.355
C27 C22 #11 C23 #12 H23 37 37 37 5 0 179.683 0.000 0.000 7.000 0.000
C27 C26 #15 C25 #14 C28 37 37 37 1 0 -178.849 0.003 0.000 7.000 0.000
C28 C25 #14 C24 #13 H24 1 37 37 5 0 -1.483 0.005 0.000 7.000 0.000
C28 C25 #14 C26 #15 H26 1 37 37 5 0 1.961 0.008 0.000 7.000 0.000
H23 C23 #12 C24 #13 H24 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H26 C26 #15 C27 #16 H27 5 37 37 5 0 1.157 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 16.2552
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
1.594 27.234 56.771 -29.537 -41.768 16.129
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O31 #4 N1 #1 3.470 -0.063 0.138 -0.201 3.751 3.655 0.072
C5 #6 O31 #4 3.321 0.019 0.322 -0.303 -29.940 3.776 0.066
N51 #7 N2 #2 3.434 0.104 0.506 -0.402 -22.146 4.032 0.071
N51 #7 C3 #3 3.439 0.035 0.372 -0.337 -62.455 3.938 0.070
C52 #8 N1 #1 2.866 1.255 2.217 -0.962 -2.931 3.867 0.069
C52 #8 N2 #2 4.144 -0.068 0.052 -0.119 11.486 4.053 0.069
C52 #8 C3 #3 4.577 -0.042 0.010 -0.052 29.402 3.961 0.068
C52 #8 N4 #5 3.667 -0.061 0.135 -0.196 -16.346 3.867 0.069
C53 #9 N1 #1 3.751 -0.067 0.102 -0.169 -2.249 3.867 0.069
C53 #9 N2 #2 4.560 -0.049 0.015 -0.064 10.448 4.053 0.069
C53 #9 C3 #3 4.123 -0.064 0.040 -0.104 32.602 3.961 0.068
C53 #9 N4 #5 2.804 1.643 2.751 -1.107 -21.290 3.867 0.069
N21 #10 O31 #4 2.809 0.984 1.842 -0.858 16.883 3.717 0.070
N21 #10 N4 #5 3.485 -0.029 0.243 -0.271 15.834 3.841 0.072
N21 #10 C5 #6 3.372 0.086 0.469 -0.383 -17.594 3.938 0.070
C22 #11 N1 #1 2.813 2.326 3.646 -1.321 -0.809 4.015 0.066
C22 #11 C3 #3 3.651 -0.004 0.279 -0.283 7.470 4.095 0.067
C22 #11 O31 #4 4.094 -0.057 0.034 -0.091 -4.568 3.916 0.061
C22 #11 N4 #5 4.495 -0.048 0.015 -0.063 -4.829 4.015 0.066
C22 #11 C5 #6 4.078 -0.067 0.071 -0.138 5.720 4.095 0.067
C23 #12 N1 #1 3.864 -0.063 0.108 -0.170 1.184 4.015 0.066
C23 #12 N2 #2 3.258 0.618 1.315 -0.696 -4.438 4.174 0.070
C23 #12 C3 #3 4.376 -0.058 0.028 -0.087 -12.492 4.095 0.067
C24 #13 N2 #2 4.463 -0.061 0.029 -0.090 -4.337 4.174 0.070
C24 #13 N21 #10 3.724 -0.039 0.198 -0.237 3.366 4.055 0.068
C25 #14 N21 #10 4.240 -0.063 0.038 -0.101 3.776 4.055 0.068
C25 #14 C22 #11 2.822 3.597 5.338 -1.740 -1.244 4.193 0.068
C26 #15 N1 #1 4.147 -0.064 0.044 -0.107 1.104 4.015 0.066
C26 #15 N2 #2 4.293 -0.068 0.049 -0.116 -4.508 4.174 0.070
C26 #15 N21 #10 3.740 -0.043 0.187 -0.230 3.351 4.055 0.068
C26 #15 C23 #12 2.788 4.049 5.928 -1.879 1.974 4.193 0.068
C27 #16 N1 #1 3.012 1.030 1.883 -0.853 1.513 4.015 0.066
C27 #16 N2 #2 3.018 1.710 2.846 -1.136 -4.785 4.174 0.070
C27 #16 C3 #3 4.547 -0.050 0.017 -0.067 -12.028 4.095 0.067
C27 #16 C5 #6 4.407 -0.057 0.026 -0.083 -7.947 4.095 0.067
C27 #16 C24 #13 2.787 4.071 5.957 -1.886 1.975 4.193 0.068
C28 #17 C22 #11 4.324 -0.059 0.031 -0.090 1.089 4.075 0.067
C28 #17 C23 #12 3.804 -0.050 0.158 -0.208 -1.391 4.075 0.067
C28 #17 C27 #16 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067
H23 #18 N2 #2 3.469 -0.016 0.072 -0.088 5.562 3.763 0.026
H23 #18 N21 #10 2.691 0.422 0.788 -0.366 -4.634 3.563 0.030
H23 #18 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025
H23 #18 C26 #15 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H23 #18 C27 #16 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H24 #19 C22 #11 3.415 -0.006 0.091 -0.097 1.078 3.793 0.025
H24 #19 C26 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H24 #19 C27 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H24 #19 C28 #17 2.726 0.383 0.722 -0.339 1.931 3.599 0.028
H24 #19 H23 #18 2.444 0.075 0.228 -0.153 2.247 2.970 0.022
H26 #20 C22 #11 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025
H26 #20 C23 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H26 #20 C24 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H26 #20 C28 #17 2.727 0.381 0.720 -0.339 1.930 3.599 0.028
H27 #21 N1 #1 2.842 0.133 0.369 -0.236 -1.602 3.489 0.031
H27 #21 N2 #2 3.060 0.115 0.314 -0.199 6.295 3.763 0.026
H27 #21 N21 #10 2.726 0.353 0.690 -0.337 -4.576 3.563 0.030
H27 #21 C23 #12 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H27 #21 C24 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H27 #21 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025
H27 #21 H26 #20 2.448 0.073 0.224 -0.152 2.244 2.970 0.022
H281 #22 C24 #13 3.022 0.157 0.371 -0.215 0.000 3.793 0.025
H281 #22 C26 #15 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H281 #22 H24 #19 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H281 #22 H26 #20 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022
H282 #23 C23 #12 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025
H282 #23 C24 #13 2.676 0.797 1.265 -0.468 0.000 3.793 0.025
H282 #23 C26 #15 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H282 #23 H24 #19 2.482 0.053 0.192 -0.139 0.000 2.970 0.022
H283 #24 C24 #13 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025
H283 #24 C26 #15 2.676 0.798 1.266 -0.468 0.000 3.793 0.025
H283 #24 C27 #16 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H283 #24 H26 #20 2.481 0.054 0.193 -0.139 0.000 2.970 0.022
H521 #25 N1 #1 2.615 0.488 0.891 -0.403 0.000 3.489 0.031
H521 #25 N2 #2 3.942 -0.024 0.014 -0.038 0.000 3.763 0.026
H521 #25 C5 #6 2.719 0.439 0.798 -0.358 0.000 3.633 0.027
H521 #25 C53 #9 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H522 #26 C5 #6 3.380 -0.020 0.068 -0.088 0.000 3.633 0.027
H522 #26 C53 #9 2.596 0.708 1.172 -0.464 0.000 3.599 0.028
H523 #27 N1 #1 3.129 -0.006 0.121 -0.127 0.000 3.489 0.031
H523 #27 C5 #6 2.887 0.183 0.427 -0.244 0.000 3.633 0.027
H523 #27 C53 #9 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H531 #28 N4 #5 2.606 0.511 0.923 -0.412 0.000 3.489 0.031
H531 #28 C5 #6 2.712 0.456 0.820 -0.365 0.000 3.633 0.027
H531 #28 C52 #8 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H532 #29 N4 #5 3.033 0.020 0.176 -0.155 0.000 3.489 0.031
H532 #29 C5 #6 2.869 0.203 0.458 -0.254 0.000 3.633 0.027
H532 #29 C52 #8 2.945 0.109 0.316 -0.206 0.000 3.599 0.028
H532 #29 H523 #27 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
H533 #30 C5 #6 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027
H533 #30 C52 #8 2.589 0.730 1.201 -0.472 0.000 3.599 0.028
H533 #30 H522 #26 2.239 0.313 0.582 -0.269 0.000 2.970 0.022
H533 #30 H523 #27 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022
H1 #31 C3 #3 2.598 0.252 0.560 -0.308 41.756 3.299 0.033
H1 #31 O31 #4 2.483 -0.019 0.015 -0.034 -29.887 2.443 0.019
H1 #31 C23 #12 2.564 0.459 0.850 -0.392 -5.716 3.403 0.031
H1 #31 C27 #16 3.275 -0.029 0.051 -0.081 -4.495 3.403 0.031
H1 #31 H23 #18 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEFYUI
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 S2 #2 15 N1 #3 40 C1 #4 3
C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1
C6 #9 1 H3 #10 71 H1 #11 28 H2 #12 28
H41 #13 5 H42 #14 5 H51 #15 5 H52 #16 5
H61 #17 5 H62 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C S2 #2 S N1 #3 NC=C C1 #4 CSS
C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR
C6 #9 CR H3 #10 HS H1 #11 HNCC H2 #12 HNCC
H41 #13 HC H42 #14 HC H51 #15 HC H52 #16 HC
H61 #17 HC H62 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 S2 #2 -0.321 N1 #3 -0.900 C1 #4 0.507
C2 #5 -0.124 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.000
C6 #9 0.138 H3 #10 0.180 H1 #11 0.400 H2 #12 0.400
H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000
H61 #17 0.000 H62 #18 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 H3 #10 0.000 H1 #11 0.000 H2 #12 0.000
H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000
H61 #17 0.000 H62 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 17.23114
Bond Stretching 1.18085
Angle Bending 11.64120
Out-of-Plane Bending -0.79340
Stretch-Bend -0.23296
Bond Torsion
Rotatable Bonds 1.89853
Ring Bonds -4.12149
Total Torsion -2.22296
Nonbonded
vdW Repulsion 24.59485
vdW Attraction -14.65266
Net vdW 9.94219
Electrostatic -2.28377
RMS gradient = 2.67E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 16 3 0 1.685 1.665 0.020 0.127 4.735
S2 #2 C1 #4 15 3 0 1.769 1.748 0.021 0.112 3.536
S2 #2 H3 #10 15 71 0 1.341 1.341 0.000 0.000 4.014
N1 #3 C3 #6 40 2 0 1.369 1.370 -0.001 0.001 6.110
N1 #3 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576
N1 #3 H2 #12 40 28 0 1.021 1.018 0.003 0.005 6.576
C1 #4 C2 #5 3 2 1 1.499 1.468 0.031 0.293 4.565
C2 #5 C3 #6 2 2 0 1.348 1.333 0.015 0.140 9.505
C2 #5 C6 #9 2 1 0 1.507 1.482 0.025 0.188 4.539
C3 #6 C4 #7 2 1 0 1.507 1.482 0.025 0.191 4.539
C4 #7 C5 #8 1 1 0 1.519 1.508 0.011 0.035 4.258
C4 #7 H41 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 H42 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #8 C6 #9 1 1 0 1.524 1.508 0.016 0.072 4.258
C5 #8 H51 #15 1 5 0 1.098 1.093 0.005 0.008 4.766
C5 #8 H52 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #9 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.1808
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S2 #2 H3 3 15 71 0 95.278 97.000 -1.722 0.055 0.830
C3 N1 #3 H1 2 40 28 0 114.800 111.053 3.747 0.230 0.767
C3 N1 #3 H2 2 40 28 0 114.279 111.053 3.226 0.171 0.767
H1 N1 #3 H2 28 40 28 0 112.758 109.160 3.598 0.155 0.560
S1 C1 #4 S2 16 3 15 0 117.265 124.329 -7.064 1.126 0.981
S1 C1 #4 C2 16 3 2 1 127.732 124.850 2.882 0.157 0.881
S2 C1 #4 C2 15 3 2 1 114.989 112.105 2.884 0.189 1.057
C1 C2 #5 C3 3 2 2 1 127.023 111.297 15.726 2.630 0.545
C1 C2 #5 C6 3 2 1 1 122.619 116.104 6.515 0.620 0.698
C3 C2 #5 C6 2 2 1 0 110.349 122.141 -11.792 2.217 0.672
N1 C3 #6 C2 40 2 2 0 130.608 126.830 3.778 0.235 0.773
N1 C3 #6 C4 40 2 1 0 118.095 118.515 -0.420 0.004 0.982
C2 C3 #6 C4 2 2 1 0 111.297 122.141 -10.844 1.864 0.672
C3 C4 #7 C5 2 1 1 0 103.030 109.445 -6.415 0.694 0.736
C3 C4 #7 H41 2 1 5 0 112.423 110.292 2.131 0.062 0.632
C3 C4 #7 H42 2 1 5 0 110.160 110.292 -0.132 0.000 0.632
C5 C4 #7 H41 1 1 5 0 110.876 110.549 0.327 0.001 0.636
C5 C4 #7 H42 1 1 5 0 111.426 110.549 0.877 0.011 0.636
H41 C4 #7 H42 5 1 5 0 108.867 108.836 0.031 0.000 0.516
C4 C5 #8 C6 1 1 1 0 105.318 109.608 -4.290 0.354 0.851
C4 C5 #8 H51 1 1 5 0 109.814 110.549 -0.735 0.008 0.636
C4 C5 #8 H52 1 1 5 0 112.355 110.549 1.806 0.045 0.636
C6 C5 #8 H51 1 1 5 0 109.799 110.549 -0.750 0.008 0.636
C6 C5 #8 H52 1 1 5 0 112.294 110.549 1.745 0.042 0.636
H51 C5 #8 H52 5 1 5 0 107.266 108.836 -1.570 0.028 0.516
C2 C6 #9 C5 2 1 1 0 103.577 109.445 -5.868 0.578 0.736
C2 C6 #9 H61 2 1 5 0 113.403 110.292 3.111 0.131 0.632
C2 C6 #9 H62 2 1 5 0 110.362 110.292 0.070 0.000 0.632
C5 C6 #9 H61 1 1 5 0 109.262 110.549 -1.287 0.023 0.636
C5 C6 #9 H62 1 1 5 0 110.889 110.549 0.340 0.002 0.636
H61 C6 #9 H62 5 1 5 0 109.247 108.836 0.411 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 11.6412
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S2 #2 H3 3 15 71 0 95.278 -1.722 0.021 -0.014 0.150
C3 N1 #3 H1 2 40 28 0 114.800 3.747 -0.001 -0.004 0.342
H1 N1 #3 C3 28 40 2 0 114.800 3.747 -0.001 -0.002 0.156
C3 N1 #3 H2 2 40 28 0 114.279 3.226 -0.001 -0.004 0.342
H2 N1 #3 C3 28 40 2 0 114.279 3.226 0.003 0.004 0.156
H1 N1 #3 H2 28 40 28 0 112.758 3.598 -0.001 -0.001 0.094
H2 N1 #3 H1 28 40 28 0 112.758 3.598 0.003 0.003 0.094
S1 C1 #4 S2 16 3 15 0 117.265 -7.064 0.020 -0.175 0.500
S2 C1 #4 S1 15 3 16 0 117.265 -7.064 0.021 -0.190 0.500
S1 C1 #4 C2 16 3 2 1 127.732 2.882 0.020 0.071 0.500
C2 C1 #4 S1 2 3 16 1 127.732 2.882 0.031 0.067 0.300
S2 C1 #4 C2 15 3 2 1 114.989 2.884 0.021 0.078 0.500
C2 C1 #4 S2 2 3 15 1 114.989 2.884 0.031 0.067 0.300
C1 C2 #5 C3 3 2 2 2 127.023 15.726 0.031 0.136 0.112
C3 C2 #5 C1 2 2 3 2 127.023 15.726 0.015 0.089 0.155
C1 C2 #5 C6 3 2 1 2 122.619 6.515 0.031 0.147 0.292
C6 C2 #5 C1 1 2 3 2 122.619 6.515 0.025 0.098 0.244
C3 C2 #5 C6 2 2 1 0 110.349 -11.792 0.015 -0.089 0.207
C6 C2 #5 C3 1 2 2 0 110.349 -11.792 0.025 -0.148 0.203
N1 C3 #6 C2 40 2 2 0 130.608 3.778 -0.001 -0.005 0.390
C2 C3 #6 N1 2 2 40 0 130.608 3.778 0.015 0.040 0.289
N1 C3 #6 C4 40 2 1 0 118.095 -0.420 -0.001 0.000 0.300
C4 C3 #6 N1 1 2 40 0 118.095 -0.420 0.025 -0.008 0.300
C2 C3 #6 C4 2 2 1 0 111.297 -10.844 0.015 -0.082 0.207
C4 C3 #6 C2 1 2 2 0 111.297 -10.844 0.025 -0.137 0.203
C3 C4 #7 C5 2 1 1 0 103.030 -6.415 0.025 -0.079 0.197
C5 C4 #7 C3 1 1 2 0 103.030 -6.415 0.011 -0.024 0.136
C3 C4 #7 H41 2 1 5 0 112.423 2.131 0.025 0.031 0.234
H41 C4 #7 C3 5 1 2 0 112.423 2.131 0.002 0.001 0.088
C3 C4 #7 H42 2 1 5 0 110.160 -0.132 0.025 -0.002 0.234
H42 C4 #7 C3 5 1 2 0 110.160 -0.132 0.003 0.000 0.088
C5 C4 #7 H41 1 1 5 0 110.876 0.327 0.011 0.002 0.227
H41 C4 #7 C5 5 1 1 0 110.876 0.327 0.002 0.000 0.070
C5 C4 #7 H42 1 1 5 0 111.426 0.877 0.011 0.005 0.227
H42 C4 #7 C5 5 1 1 0 111.426 0.877 0.003 0.000 0.070
H41 C4 #7 H42 5 1 5 0 108.867 0.031 0.002 0.000 0.115
H42 C4 #7 H41 5 1 5 0 108.867 0.031 0.003 0.000 0.115
C4 C5 #8 C6 1 1 1 0 105.318 -4.290 0.011 -0.024 0.206
C6 C5 #8 C4 1 1 1 0 105.318 -4.290 0.016 -0.035 0.206
C4 C5 #8 H51 1 1 5 0 109.814 -0.735 0.011 -0.005 0.227
H51 C5 #8 C4 5 1 1 0 109.814 -0.735 0.005 -0.001 0.070
C4 C5 #8 H52 1 1 5 0 112.355 1.806 0.011 0.011 0.227
H52 C5 #8 C4 5 1 1 0 112.355 1.806 0.002 0.001 0.070
C6 C5 #8 H51 1 1 5 0 109.799 -0.750 0.016 -0.007 0.227
H51 C5 #8 C6 5 1 1 0 109.799 -0.750 0.005 -0.001 0.070
C6 C5 #8 H52 1 1 5 0 112.294 1.745 0.016 0.016 0.227
H52 C5 #8 C6 5 1 1 0 112.294 1.745 0.002 0.000 0.070
H51 C5 #8 H52 5 1 5 0 107.266 -1.570 0.005 -0.002 0.115
H52 C5 #8 H51 5 1 5 0 107.266 -1.570 0.002 -0.001 0.115
C2 C6 #9 C5 2 1 1 0 103.577 -5.868 0.025 -0.071 0.197
C5 C6 #9 C2 1 1 2 0 103.577 -5.868 0.016 -0.031 0.136
C2 C6 #9 H61 2 1 5 0 113.403 3.111 0.025 0.045 0.234
H61 C6 #9 C2 5 1 2 0 113.403 3.111 0.001 0.001 0.088
C2 C6 #9 H62 2 1 5 0 110.362 0.070 0.025 0.001 0.234
H62 C6 #9 C2 5 1 2 0 110.362 0.070 0.003 0.000 0.088
C5 C6 #9 H61 1 1 5 0 109.262 -1.287 0.016 -0.011 0.227
H61 C6 #9 C5 5 1 1 0 109.262 -1.287 0.001 0.000 0.070
C5 C6 #9 H62 1 1 5 0 110.889 0.340 0.016 0.003 0.227
H62 C6 #9 C5 5 1 1 0 110.889 0.340 0.003 0.000 0.070
H61 C6 #9 H62 5 1 5 0 109.247 0.411 0.001 0.000 0.115
H62 C6 #9 H61 5 1 5 0 109.247 0.411 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2330
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 H1 H2 #12 2 40 28 28 42.207 -0.273 -0.007
C3 N1 H2 H1 #11 2 40 28 28 -41.992 -0.271 -0.007
H1 N1 H2 C3 #6 28 40 28 2 41.402 -0.263 -0.007
S1 C1 S2 C2 #5 16 3 15 2 1.143 0.004 0.130
S1 C1 C2 S2 #2 16 3 2 15 -1.284 0.005 0.130
S2 C1 C2 S1 #1 15 3 2 16 1.121 0.004 0.130
C1 C2 C3 C6 #9 3 2 2 1 -1.016 0.001 0.026
C1 C2 C6 C3 #6 3 2 1 2 0.963 0.001 0.026
C3 C2 C6 C1 #4 2 2 1 3 -0.865 0.000 0.026
N1 C3 C2 C4 #7 40 2 2 1 0.217 0.000 0.020
N1 C3 C4 C2 #5 40 2 1 2 -0.187 0.000 0.020
C2 C3 C4 N1 #3 2 2 1 40 0.177 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7934
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 S2 #2 H3 16 3 15 71 0 1.477 0.001 0.000 1.423 0.000
S1 C1 #4 C2 #5 C3 16 3 2 2 1 -0.287 0.000 0.000 2.500 0.000
S1 C1 #4 C2 #5 C6 16 3 2 1 1 178.507 0.002 0.000 2.500 0.000
S2 C1 #4 C2 #5 C3 15 3 2 2 1 -178.870 0.001 0.000 2.500 0.000
S2 C1 #4 C2 #5 C6 15 3 2 1 1 -0.076 0.000 0.000 2.500 0.000
N1 C3 #6 C2 #5 C1 40 2 2 3 0 -1.959 0.014 0.000 12.000 0.000
N1 C3 #6 C2 #5 C6 40 2 2 1 0 179.124 0.003 0.000 12.000 0.000
N1 C3 #6 C4 #7 C5 40 2 1 1 0 -163.906 0.000 0.000 0.000 0.000
N1 C3 #6 C4 #7 H41 40 2 1 5 0 -44.488 0.000 0.000 0.000 0.000
N1 C3 #6 C4 #7 H42 40 2 1 5 0 77.122 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 3 2 2 1 0 177.807 0.018 0.000 12.000 0.000
C1 C2 #5 C6 #9 C5 3 2 1 1 2 166.490 0.000 0.000 0.000 0.000
C1 C2 #5 C6 #9 H61 3 2 1 5 2 48.174 -0.010 0.000 0.000 -0.108
C1 C2 #5 C6 #9 H62 3 2 1 5 2 -74.766 -0.015 0.000 0.000 -0.108
C2 C1 #4 S2 #2 H3 2 3 15 71 2 -179.784 0.000 0.000 1.423 0.000
C2 C3 #6 N1 #3 H1 2 2 40 28 0 147.395 0.790 0.000 3.756 -0.530
C2 C3 #6 N1 #3 H2 2 2 40 28 0 14.870 -0.206 0.000 3.756 -0.530
C2 C3 #6 C4 #7 C5 2 2 1 1 5 16.295 -0.539 0.000 0.000 -0.650
C2 C3 #6 C4 #7 H41 2 2 1 5 0 135.712 -0.578 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H42 2 2 1 5 0 -102.677 -0.627 0.501 -0.410 -0.535
C2 C6 #9 C5 #8 C4 2 1 1 1 5 23.955 1.043 0.200 -0.800 1.500
C2 C6 #9 C5 #8 H51 2 1 1 5 0 -94.218 -0.172 0.321 -0.411 0.144
C2 C6 #9 C5 #8 H52 2 1 1 5 0 146.537 -0.013 0.321 -0.411 0.144
C3 C2 #5 C6 #9 C5 2 2 1 1 5 -14.537 -0.560 0.000 0.000 -0.650
C3 C2 #5 C6 #9 H61 2 2 1 5 0 -132.853 -0.617 0.501 -0.410 -0.535
C3 C2 #5 C6 #9 H62 2 2 1 5 0 104.207 -0.645 0.501 -0.410 -0.535
C3 C4 #7 C5 #8 C6 2 1 1 1 5 -24.393 1.022 0.200 -0.800 1.500
C3 C4 #7 C5 #8 H51 2 1 1 5 0 93.770 -0.173 0.321 -0.411 0.144
C3 C4 #7 C5 #8 H52 2 1 1 5 0 -146.936 -0.013 0.321 -0.411 0.144
C4 C3 #6 N1 #3 H1 1 2 40 28 0 -32.359 1.060 0.000 3.700 0.000
C4 C3 #6 N1 #3 H2 1 2 40 28 0 -164.883 0.252 0.000 3.700 0.000
C4 C3 #6 C2 #5 C6 1 2 2 1 5 -1.109 0.004 0.000 12.000 0.000
C4 C5 #8 C6 #9 H61 1 1 1 5 0 145.103 0.017 0.639 -0.630 0.264
C4 C5 #8 C6 #9 H62 1 1 1 5 0 -94.425 -0.169 0.639 -0.630 0.264
C6 C5 #8 C4 #7 H41 1 1 1 5 0 -144.876 0.017 0.639 -0.630 0.264
C6 C5 #8 C4 #7 H42 1 1 1 5 0 93.695 -0.171 0.639 -0.630 0.264
H41 C4 #7 C5 #8 H51 5 1 1 5 0 -26.714 0.173 0.284 -1.386 0.314
H41 C4 #7 C5 #8 H52 5 1 1 5 0 92.581 -1.069 0.284 -1.386 0.314
H42 C4 #7 C5 #8 H51 5 1 1 5 0 -148.142 -0.192 0.284 -1.386 0.314
H42 C4 #7 C5 #8 H52 5 1 1 5 0 -28.848 0.110 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H61 5 1 1 5 0 26.930 0.166 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H62 5 1 1 5 0 147.402 -0.202 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H61 5 1 1 5 0 -92.315 -1.071 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H62 5 1 1 5 0 28.157 0.131 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.2230
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.557 9.942 24.595 -14.653 -2.284 1.899
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 S1 #1 3.234 2.120 3.757 -1.637 34.579 4.358 0.119
N1 #3 S2 #2 4.876 -0.076 0.016 -0.092 19.475 4.162 0.130
C1 #4 N1 #3 3.145 0.427 1.027 -0.600 -35.541 3.938 0.070
C3 #6 S1 #1 3.351 1.939 3.564 -1.625 1.063 4.459 0.128
C3 #6 S2 #2 4.066 -0.117 0.260 -0.377 0.742 4.286 0.134
C4 #7 S1 #1 4.837 -0.090 0.032 -0.122 -3.569 4.372 0.118
C4 #7 S2 #2 5.047 -0.063 0.011 -0.074 -2.890 4.180 0.128
C4 #7 C1 #4 3.819 -0.064 0.108 -0.172 4.507 3.961 0.068
C5 #8 S1 #1 5.216 -0.062 0.012 -0.074 0.000 4.372 0.118
C5 #8 S2 #2 4.550 -0.104 0.043 -0.147 0.000 4.180 0.128
C5 #8 N1 #3 3.647 -0.051 0.170 -0.222 0.000 3.914 0.070
C5 #8 C1 #4 3.816 -0.064 0.109 -0.173 0.000 3.961 0.068
C6 #9 S1 #1 4.235 -0.114 0.177 -0.291 -3.052 4.372 0.118
C6 #9 S2 #2 3.077 2.536 4.397 -1.861 -3.534 4.180 0.128
C6 #9 N1 #3 3.693 -0.059 0.145 -0.204 -8.276 3.914 0.070
H3 #10 S1 #1 2.670 -0.015 0.082 -0.098 -6.264 2.912 0.028
H3 #10 C2 #5 3.693 -0.026 0.011 -0.037 -1.483 3.403 0.031
H1 #11 C2 #5 3.260 -0.029 0.054 -0.083 -3.725 3.403 0.031
H1 #11 C4 #7 2.612 0.209 0.497 -0.288 5.173 3.276 0.033
H2 #12 S1 #1 2.454 0.055 0.224 -0.169 -20.158 2.912 0.028
H2 #12 C1 #4 2.838 0.034 0.208 -0.174 23.297 3.299 0.033
H2 #12 C2 #5 2.679 0.243 0.538 -0.295 -4.519 3.403 0.031
H2 #12 C4 #7 3.356 -0.032 0.024 -0.056 4.042 3.276 0.033
H41 #13 N1 #3 2.709 0.386 0.737 -0.351 0.000 3.563 0.030
H41 #13 C2 #5 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41 #13 C6 #9 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H41 #13 H1 #11 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021
H42 #14 N1 #3 2.891 0.137 0.368 -0.231 0.000 3.563 0.030
H42 #14 C2 #5 2.973 0.205 0.443 -0.239 0.000 3.793 0.025
H42 #14 C6 #9 2.964 0.096 0.295 -0.198 0.000 3.599 0.028
H42 #14 H1 #11 2.719 -0.021 0.030 -0.050 0.000 2.792 0.021
H51 #15 C2 #5 2.914 0.275 0.546 -0.271 0.000 3.793 0.025
H51 #15 C3 #6 2.898 0.298 0.579 -0.281 0.000 3.793 0.025
H51 #15 H41 #13 2.330 0.177 0.385 -0.208 0.000 2.970 0.022
H51 #15 H42 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H52 #16 C2 #5 3.302 0.015 0.136 -0.121 0.000 3.793 0.025
H52 #16 C3 #6 3.293 0.017 0.140 -0.123 0.000 3.793 0.025
H52 #16 H41 #13 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022
H52 #16 H42 #14 2.390 0.116 0.293 -0.177 0.000 2.970 0.022
H61 #17 S1 #1 4.556 -0.030 0.012 -0.042 0.000 4.159 0.038
H61 #17 S2 #2 2.856 1.026 1.727 -0.700 0.000 3.929 0.044
H61 #17 C1 #4 2.910 0.160 0.392 -0.232 0.000 3.633 0.027
H61 #17 C3 #6 3.184 0.054 0.208 -0.153 0.000 3.793 0.025
H61 #17 C4 #7 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H61 #17 H51 #15 2.307 0.205 0.427 -0.222 0.000 2.970 0.022
H61 #17 H52 #16 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H62 #18 S2 #2 3.198 0.194 0.533 -0.339 0.000 3.929 0.044
H62 #18 C1 #4 3.039 0.066 0.242 -0.175 0.000 3.633 0.027
H62 #18 C3 #6 2.973 0.204 0.442 -0.238 0.000 3.793 0.025
H62 #18 C4 #7 2.964 0.096 0.294 -0.198 0.000 3.599 0.028
H62 #18 H42 #14 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H62 #18 H51 #15 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022
H62 #18 H52 #16 2.382 0.123 0.304 -0.181 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEGLUW
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 55 N2 #3 55 C1 #4 57
C2 #5 1 C3 #6 1 H3 #7 36 H4 #8 36
H21 #9 5 H22 #10 5 H23 #11 5 H31 #12 5
H32 #13 5 H33 #14 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 NCN+ N2 #3 NCN+ C1 #4 CNN+
C2 #5 CR C3 #6 CR H3 #7 HNN+ H4 #8 HNN+
H21 #9 HC H22 #10 HC H23 #11 HC H31 #12 HC
H32 #13 HC H33 #14 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.199 N1 #2 -0.754 N2 #3 -0.833 C1 #4 0.908
C2 #5 0.489 C3 #6 0.489 H3 #7 0.450 H4 #8 0.450
H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000
H32 #13 0.000 H33 #14 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H3 #7 0.000 H4 #8 0.000
H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000
H32 #13 0.000 H33 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -57.99964
Bond Stretching 0.43908
Angle Bending 1.60818
Out-of-Plane Bending 0.00000
Stretch-Bend 0.13943
Bond Torsion
Rotatable Bonds 0.36140
Ring Bonds 0.00000
Total Torsion 0.36140
Nonbonded
vdW Repulsion 16.67643
vdW Attraction -9.15089
Net vdW 7.52554
Electrostatic -68.07328
RMS gradient = 1.30E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #4 12 57 0 1.702 1.694 0.008 0.017 3.714
N1 #2 C1 #4 55 57 0 1.310 1.319 -0.009 0.039 7.227
N1 #2 H3 #7 55 36 0 1.006 1.014 -0.008 0.028 6.744
N1 #2 H4 #8 55 36 0 1.013 1.014 -0.001 0.000 6.744
N2 #3 C1 #4 55 57 0 1.328 1.319 0.009 0.039 7.227
N2 #3 C2 #5 55 1 0 1.471 1.454 0.017 0.095 4.646
N2 #3 C3 #6 55 1 0 1.480 1.454 0.026 0.218 4.646
C2 #5 H21 #9 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H22 #10 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #6 H31 #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H32 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H33 #14 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.4391
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 H3 57 55 36 0 123.278 119.499 3.779 0.202 0.663
C1 N1 #2 H4 57 55 36 0 117.612 119.499 -1.887 0.052 0.663
H3 N1 #2 H4 36 55 36 0 119.110 117.729 1.381 0.015 0.355
C1 N2 #3 C2 57 55 1 0 121.155 120.606 0.549 0.005 0.751
C1 N2 #3 C3 57 55 1 0 121.276 120.606 0.670 0.007 0.751
C2 N2 #3 C3 1 55 1 0 117.569 119.946 -2.377 0.120 0.951
CL1 C1 #4 N1 12 57 55 0 113.013 118.327 -5.314 0.679 1.058
CL1 C1 #4 N2 12 57 55 0 121.054 118.327 2.727 0.169 1.058
N1 C1 #4 N2 55 57 55 0 125.934 126.476 -0.542 0.006 0.855
N2 C2 #5 H21 55 1 5 0 109.273 108.507 0.766 0.011 0.861
N2 C2 #5 H22 55 1 5 0 109.275 108.507 0.768 0.011 0.861
N2 C2 #5 H23 55 1 5 0 111.234 108.507 2.727 0.138 0.861
H21 C2 #5 H22 5 1 5 0 109.872 108.836 1.036 0.012 0.516
H21 C2 #5 H23 5 1 5 0 108.587 108.836 -0.249 0.001 0.516
H22 C2 #5 H23 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
N2 C3 #6 H31 55 1 5 0 109.540 108.507 1.033 0.020 0.861
N2 C3 #6 H32 55 1 5 0 110.757 108.507 2.250 0.094 0.861
N2 C3 #6 H33 55 1 5 0 109.544 108.507 1.037 0.020 0.861
H31 C3 #6 H32 5 1 5 0 108.181 108.836 -0.655 0.005 0.516
H31 C3 #6 H33 5 1 5 0 110.621 108.836 1.785 0.036 0.516
H32 C3 #6 H33 5 1 5 0 108.181 108.836 -0.655 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 1.6082
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 H3 57 55 36 0 123.278 3.779 -0.009 -0.007 0.080
H3 N1 #2 C1 36 55 57 0 123.278 3.779 -0.008 -0.007 0.093
C1 N1 #2 H4 57 55 36 0 117.612 -1.887 -0.009 0.003 0.080
H4 N1 #2 C1 36 55 57 0 117.612 -1.887 -0.001 0.000 0.093
H3 N1 #2 H4 36 55 36 0 119.110 1.381 -0.008 -0.003 0.106
H4 N1 #2 H3 36 55 36 0 119.110 1.381 -0.001 0.000 0.106
C1 N2 #3 C2 57 55 1 0 121.155 0.549 0.009 0.003 0.211
C2 N2 #3 C1 1 55 57 0 121.155 0.549 0.017 0.004 0.166
C1 N2 #3 C3 57 55 1 0 121.276 0.670 0.009 0.003 0.211
C3 N2 #3 C1 1 55 57 0 121.276 0.670 0.026 0.007 0.166
C2 N2 #3 C3 1 55 1 0 117.569 -2.377 0.017 -0.031 0.300
C3 N2 #3 C2 1 55 1 0 117.569 -2.377 0.026 -0.047 0.300
CL1 C1 #4 N1 12 57 55 0 113.013 -5.314 0.008 -0.054 0.500
N1 C1 #4 CL1 55 57 12 0 113.013 -5.314 -0.009 0.034 0.300
CL1 C1 #4 N2 12 57 55 0 121.054 2.727 0.008 0.028 0.500
N2 C1 #4 CL1 55 57 12 0 121.054 2.727 0.009 0.018 0.300
N1 C1 #4 N2 55 57 55 0 125.934 -0.542 -0.009 0.001 0.125
N2 C1 #4 N1 55 57 55 0 125.934 -0.542 0.009 -0.001 0.125
N2 C2 #5 H21 55 1 5 0 109.273 0.766 0.017 0.013 0.397
H21 C2 #5 N2 5 1 55 0 109.273 0.766 0.001 0.000 0.030
N2 C2 #5 H22 55 1 5 0 109.275 0.768 0.017 0.013 0.397
H22 C2 #5 N2 5 1 55 0 109.275 0.768 0.001 0.000 0.030
N2 C2 #5 H23 55 1 5 0 111.234 2.727 0.017 0.047 0.397
H23 C2 #5 N2 5 1 55 0 111.234 2.727 0.000 0.000 0.030
H21 C2 #5 H22 5 1 5 0 109.872 1.036 0.001 0.000 0.115
H22 C2 #5 H21 5 1 5 0 109.872 1.036 0.001 0.000 0.115
H21 C2 #5 H23 5 1 5 0 108.587 -0.249 0.001 0.000 0.115
H23 C2 #5 H21 5 1 5 0 108.587 -0.249 0.000 0.000 0.115
H22 C2 #5 H23 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
N2 C3 #6 H31 55 1 5 0 109.540 1.033 0.026 0.027 0.397
H31 C3 #6 N2 5 1 55 0 109.540 1.033 0.001 0.000 0.030
N2 C3 #6 H32 55 1 5 0 110.757 2.250 0.026 0.059 0.397
H32 C3 #6 N2 5 1 55 0 110.757 2.250 0.001 0.000 0.030
N2 C3 #6 H33 55 1 5 0 109.544 1.037 0.026 0.027 0.397
H33 C3 #6 N2 5 1 55 0 109.544 1.037 0.001 0.000 0.030
H31 C3 #6 H32 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H31 C3 #6 H33 5 1 5 0 110.621 1.785 0.001 0.001 0.115
H33 C3 #6 H31 5 1 5 0 110.621 1.785 0.001 0.001 0.115
H32 C3 #6 H33 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1394
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H3 H4 #8 57 55 36 36 0.000 0.000 0.020
C1 N1 H4 H3 #7 57 55 36 36 0.000 0.000 0.020
H3 N1 H4 C1 #4 36 55 36 57 0.000 0.000 0.020
C1 N2 C2 C3 #6 57 55 1 1 0.000 0.000 0.020
C1 N2 C3 C2 #5 57 55 1 1 0.000 0.000 0.020
C2 N2 C3 C1 #4 1 55 1 57 0.000 0.000 0.020
CL1 C1 N1 N2 #3 12 57 55 55 0.000 0.000 0.080
CL1 C1 N2 N1 #2 12 57 55 55 0.000 0.000 0.080
N1 C1 N2 CL1 #1 55 57 55 12 0.000 0.000 0.080
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #4 N1 #2 H3 12 57 55 36 0 180.000 0.000 0.000 10.000 0.000
CL1 C1 #4 N1 #2 H4 12 57 55 36 0 0.001 0.000 0.000 10.000 0.000
CL1 C1 #4 N2 #3 C2 12 57 55 1 0 -180.000 0.000 0.000 10.000 0.000
CL1 C1 #4 N2 #3 C3 12 57 55 1 0 -0.005 0.000 0.000 10.000 0.000
N1 C1 #4 N2 #3 C2 55 57 55 1 0 0.003 -0.428 -0.428 12.044 0.000
N1 C1 #4 N2 #3 C3 55 57 55 1 0 179.998 0.000 -0.428 12.044 0.000
N2 C1 #4 N1 #2 H3 55 57 55 36 0 -0.003 0.965 0.273 8.025 0.692
N2 C1 #4 N1 #2 H4 55 57 55 36 0 179.998 0.000 0.273 8.025 0.692
C1 N2 #3 C2 #5 H21 57 55 1 5 0 -60.127 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C2 #5 H22 57 55 1 5 0 60.122 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C2 #5 H23 57 55 1 5 0 179.997 0.000 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H31 57 55 1 5 0 60.755 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H32 57 55 1 5 0 -179.998 0.000 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H33 57 55 1 5 0 -60.748 -0.044 0.000 -0.058 -0.092
C2 N2 #3 C3 #6 H31 1 55 1 5 0 -119.250 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #6 H32 1 55 1 5 0 -0.003 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #6 H33 1 55 1 5 0 119.246 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H21 1 55 1 5 0 119.879 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H22 1 55 1 5 0 -119.872 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H23 1 55 1 5 0 0.002 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.3614
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.186 7.526 16.676 -9.151 -68.073 0.361
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 CL1 #1 4.023 -0.136 0.133 -0.269 -5.956 4.017 0.136
C2 #5 N1 #2 2.865 1.060 1.937 -0.878 -31.554 3.819 0.068
C3 #6 CL1 #1 2.981 2.431 4.307 -1.876 -8.005 4.017 0.136
C3 #6 N1 #2 3.691 -0.065 0.105 -0.171 -24.587 3.819 0.068
H3 #7 N2 #3 2.652 0.071 0.290 -0.219 -34.566 3.146 0.036
H3 #7 C2 #5 2.609 0.212 0.502 -0.290 27.512 3.276 0.033
H4 #8 CL1 #1 2.535 -0.028 0.066 -0.094 -8.627 2.681 0.032
H4 #8 N2 #3 3.231 -0.035 0.026 -0.060 -28.466 3.146 0.036
H21 #9 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033
H21 #9 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029
H21 #9 C3 #6 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H21 #9 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H22 #10 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033
H22 #10 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029
H22 #10 C3 #6 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H22 #10 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H23 #11 C1 #4 3.342 -0.023 0.065 -0.087 0.000 3.563 0.029
H23 #11 C3 #6 2.569 0.799 1.295 -0.496 0.000 3.599 0.028
H31 #12 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053
H31 #12 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029
H31 #12 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028
H32 #13 CL1 #1 4.069 -0.042 0.016 -0.058 0.000 3.713 0.053
H32 #13 C1 #4 3.346 -0.023 0.064 -0.087 0.000 3.563 0.029
H32 #13 C2 #5 2.564 0.816 1.318 -0.502 0.000 3.599 0.028
H32 #13 H23 #11 2.136 0.563 0.927 -0.363 0.000 2.970 0.022
H33 #14 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053
H33 #14 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029
H33 #14 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEGRIQ
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 2 has 6 PI electrons
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 1 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 1 C14 #14 37 C15 #15 1 C16 #16 1
C17 #17 1 N1 #18 40 N2 #19 40 H1 #20 5
H3 #21 5 H4 #22 5 H61 #23 5 H62 #24 5
H8 #25 5 H10 #26 5 H11 #27 5 H131 #28 5
H132 #29 5 H151 #30 5 H152 #31 5 H161 #32 5
H162 #33 5 H163 #34 5 H171 #35 5 H172 #36 5
H173 #37 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CR C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CR C14 #14 CB C15 #15 CR C16 #16 CR
C17 #17 CR N1 #18 NC=C N2 #19 NC=C H1 #20 HC
H3 #21 HC H4 #22 HC H61 #23 HC H62 #24 HC
H8 #25 HC H10 #26 HC H11 #27 HC H131 #28 HC
H132 #29 HC H151 #30 HC H152 #31 HC H161 #32 HC
H162 #33 HC H163 #34 HC H171 #35 HC H172 #36 HC
H173 #37 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.150 C2 #2 -0.143 C3 #3 -0.150 C4 #4 -0.150
C5 #5 0.100 C6 #6 0.513 C7 #7 -0.143 C8 #8 -0.150
C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.100
C13 #13 0.513 C14 #14 -0.143 C15 #15 0.738 C16 #16 0.143
C17 #17 0.143 N1 #18 -0.838 N2 #19 -0.838 H1 #20 0.150
H3 #21 0.150 H4 #22 0.150 H61 #23 0.000 H62 #24 0.000
H8 #25 0.150 H10 #26 0.150 H11 #27 0.150 H131 #28 0.000
H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000
H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000
H173 #37 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
C17 #17 0.000 N1 #18 0.000 N2 #19 0.000 H1 #20 0.000
H3 #21 0.000 H4 #22 0.000 H61 #23 0.000 H62 #24 0.000
H8 #25 0.000 H10 #26 0.000 H11 #27 0.000 H131 #28 0.000
H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000
H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000
H173 #37 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.92177
Bond Stretching 5.13200
Angle Bending 3.60156
Out-of-Plane Bending -1.62346
Stretch-Bend 0.04889
Bond Torsion
Rotatable Bonds -0.36726
Ring Bonds 21.47713
Total Torsion 21.10987
Nonbonded
vdW Repulsion 106.38476
vdW Attraction -50.77941
Net vdW 55.60535
Electrostatic -97.79600
RMS gradient = 1.90E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.400 1.374 0.026 0.262 5.573
C1 #1 C14 #14 37 37 0 1.404 1.374 0.030 0.346 5.573
C1 #1 H1 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C2 #2 C3 #3 37 37 0 1.399 1.374 0.025 0.230 5.573
C2 #2 C16 #16 37 1 0 1.500 1.486 0.014 0.067 4.957
C3 #3 C4 #4 37 37 0 1.397 1.374 0.023 0.199 5.573
C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.251 5.573
C4 #4 H4 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #5 C14 #14 37 37 0 1.407 1.374 0.033 0.406 5.573
C5 #5 N1 #18 37 40 0 1.418 1.398 0.020 0.172 6.168
C6 #6 C7 #7 1 37 0 1.514 1.486 0.028 0.258 4.957
C6 #6 N1 #18 1 40 0 1.475 1.446 0.029 0.279 4.922
C6 #6 H61 #23 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #6 H62 #24 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 C8 #8 37 37 0 1.404 1.374 0.030 0.347 5.573
C7 #7 C12 #12 37 37 0 1.407 1.374 0.033 0.408 5.573
C8 #8 C9 #9 37 37 0 1.400 1.374 0.026 0.261 5.573
C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.006 5.306
C9 #9 C10 #10 37 37 0 1.399 1.374 0.025 0.230 5.573
C9 #9 C17 #17 37 1 0 1.500 1.486 0.014 0.067 4.957
C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.200 5.573
C10 #10 H10 #26 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 C12 #12 37 37 0 1.400 1.374 0.026 0.250 5.573
C11 #11 H11 #27 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #12 N2 #19 37 40 0 1.418 1.398 0.020 0.173 6.168
C13 #13 C14 #14 1 37 0 1.514 1.486 0.028 0.257 4.957
C13 #13 N2 #19 1 40 0 1.475 1.446 0.029 0.279 4.922
C13 #13 H131 #28 1 5 0 1.098 1.093 0.005 0.007 4.766
C13 #13 H132 #29 1 5 0 1.098 1.093 0.005 0.007 4.766
C15 #15 N1 #18 1 40 0 1.458 1.446 0.012 0.051 4.922
C15 #15 N2 #19 1 40 0 1.458 1.446 0.012 0.051 4.922
C15 #15 H151 #30 1 5 0 1.099 1.093 0.006 0.014 4.766
C15 #15 H152 #31 1 5 0 1.099 1.093 0.006 0.014 4.766
C16 #16 H161 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H162 #33 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H163 #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C17 #17 H171 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H172 #36 1 5 0 1.095 1.093 0.002 0.001 4.766
C17 #17 H173 #37 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 5.1320
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C14 37 37 37 0 120.737 119.977 0.760 0.008 0.669
C2 C1 #1 H1 37 37 5 0 119.714 120.571 -0.857 0.009 0.563
C14 C1 #1 H1 37 37 5 0 119.547 120.571 -1.024 0.013 0.563
C1 C2 #2 C3 37 37 37 0 119.061 119.977 -0.916 0.012 0.669
C1 C2 #2 C16 37 37 1 0 120.457 120.419 0.038 0.000 0.803
C3 C2 #2 C16 37 37 1 0 120.428 120.419 0.009 0.000 0.803
C2 C3 #3 C4 37 37 37 0 120.461 119.977 0.484 0.003 0.669
C2 C3 #3 H3 37 37 5 0 120.431 120.571 -0.140 0.000 0.563
C4 C3 #3 H3 37 37 5 0 119.108 120.571 -1.463 0.027 0.563
C3 C4 #4 C5 37 37 37 0 120.757 119.977 0.780 0.009 0.669
C3 C4 #4 H4 37 37 5 0 119.535 120.571 -1.036 0.013 0.563
C5 C4 #4 H4 37 37 5 0 119.700 120.571 -0.871 0.009 0.563
C4 C5 #5 C14 37 37 37 0 119.058 119.977 -0.919 0.012 0.669
C4 C5 #5 N1 37 37 40 0 119.665 121.633 -1.968 0.090 1.045
C14 C5 #5 N1 37 37 40 0 121.271 121.633 -0.362 0.003 1.045
C7 C6 #6 N1 37 1 40 0 112.372 109.188 3.184 0.245 1.129
C7 C6 #6 H61 37 1 5 0 107.927 109.491 -1.564 0.034 0.627
C7 C6 #6 H62 37 1 5 0 110.139 109.491 0.648 0.006 0.627
N1 C6 #6 H61 40 1 5 0 107.916 109.870 -1.954 0.061 0.719
N1 C6 #6 H62 40 1 5 0 111.468 109.870 1.598 0.040 0.719
H61 C6 #6 H62 5 1 5 0 106.770 108.836 -2.066 0.049 0.516
C6 C7 #7 C8 1 37 37 0 120.060 120.419 -0.359 0.002 0.803
C6 C7 #7 C12 1 37 37 0 120.024 120.419 -0.395 0.003 0.803
C8 C7 #7 C12 37 37 37 0 119.915 119.977 -0.062 0.000 0.669
C7 C8 #8 C9 37 37 37 0 120.742 119.977 0.765 0.009 0.669
C7 C8 #8 H8 37 37 5 0 119.542 120.571 -1.029 0.013 0.563
C9 C8 #8 H8 37 37 5 0 119.716 120.571 -0.855 0.009 0.563
C8 C9 #9 C10 37 37 37 0 119.057 119.977 -0.920 0.012 0.669
C8 C9 #9 C17 37 37 1 0 120.455 120.419 0.036 0.000 0.803
C10 C9 #9 C17 37 37 1 0 120.430 120.419 0.011 0.000 0.803
C9 C10 #10 C11 37 37 37 0 120.459 119.977 0.482 0.003 0.669
C9 C10 #10 H10 37 37 5 0 120.430 120.571 -0.141 0.000 0.563
C11 C10 #10 H10 37 37 5 0 119.110 120.571 -1.461 0.027 0.563
C10 C11 #11 C12 37 37 37 0 120.768 119.977 0.791 0.009 0.669
C10 C11 #11 H11 37 37 5 0 119.517 120.571 -1.054 0.014 0.563
C12 C11 #11 H11 37 37 5 0 119.711 120.571 -0.860 0.009 0.563
C7 C12 #12 C11 37 37 37 0 119.041 119.977 -0.936 0.013 0.669
C7 C12 #12 N2 37 37 40 0 121.255 121.633 -0.378 0.003 1.045
C11 C12 #12 N2 37 37 40 0 119.693 121.633 -1.940 0.087 1.045
C14 C13 #13 N2 37 1 40 0 112.350 109.188 3.162 0.242 1.129
C14 C13 #13 H131 37 1 5 0 107.936 109.491 -1.555 0.034 0.627
C14 C13 #13 H132 37 1 5 0 110.132 109.491 0.641 0.006 0.627
N2 C13 #13 H131 40 1 5 0 107.929 109.870 -1.941 0.060 0.719
N2 C13 #13 H132 40 1 5 0 111.474 109.870 1.604 0.040 0.719
H131 C13 #13 H132 5 1 5 0 106.773 108.836 -2.063 0.049 0.516
C1 C14 #14 C5 37 37 37 0 119.910 119.977 -0.067 0.000 0.669
C1 C14 #14 C13 37 37 1 0 120.074 120.419 -0.345 0.002 0.803
C5 C14 #14 C13 37 37 1 0 120.013 120.419 -0.406 0.003 0.803
N1 C15 #15 N2 40 1 40 0 109.818 112.005 -2.187 0.126 1.182
N1 C15 #15 H151 40 1 5 0 110.512 109.870 0.642 0.006 0.719
N1 C15 #15 H152 40 1 5 0 110.427 109.870 0.557 0.005 0.719
N2 C15 #15 H151 40 1 5 0 110.442 109.870 0.572 0.005 0.719
N2 C15 #15 H152 40 1 5 0 110.508 109.870 0.638 0.006 0.719
H151 C15 #15 H152 5 1 5 0 105.051 108.836 -3.785 0.166 0.516
C2 C16 #16 H161 37 1 5 0 110.919 109.491 1.428 0.028 0.627
C2 C16 #16 H162 37 1 5 0 110.883 109.491 1.392 0.026 0.627
C2 C16 #16 H163 37 1 5 0 109.988 109.491 0.497 0.003 0.627
H161 C16 #16 H162 5 1 5 0 107.219 108.836 -1.617 0.030 0.516
H161 C16 #16 H163 5 1 5 0 108.867 108.836 0.031 0.000 0.516
H162 C16 #16 H163 5 1 5 0 108.888 108.836 0.052 0.000 0.516
C9 C17 #17 H171 37 1 5 0 110.886 109.491 1.395 0.026 0.627
C9 C17 #17 H172 37 1 5 0 110.915 109.491 1.424 0.028 0.627
C9 C17 #17 H173 37 1 5 0 109.990 109.491 0.499 0.003 0.627
H171 C17 #17 H172 5 1 5 0 107.220 108.836 -1.616 0.030 0.516
H171 C17 #17 H173 5 1 5 0 108.887 108.836 0.051 0.000 0.516
H172 C17 #17 H173 5 1 5 0 108.865 108.836 0.029 0.000 0.516
C5 N1 #18 C6 37 40 1 0 111.490 107.349 4.141 0.305 0.835
C5 N1 #18 C15 37 40 1 0 111.682 107.349 4.333 0.333 0.835
C6 N1 #18 C15 1 40 1 0 110.359 113.703 -3.344 0.267 1.064
C12 N2 #19 C13 37 40 1 0 111.552 107.349 4.203 0.314 0.835
C12 N2 #19 C15 37 40 1 0 111.666 107.349 4.317 0.331 0.835
C13 N2 #19 C15 1 40 1 0 110.359 113.703 -3.344 0.267 1.064
TOTAL ANGLE STRAIN ENERGY = 3.6016
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C14 37 37 37 0 120.737 0.760 0.026 -0.021 -0.411
C14 C1 #1 C2 37 37 37 0 120.737 0.760 0.030 -0.024 -0.411
C2 C1 #1 H1 37 37 5 0 119.714 -0.857 0.026 -0.014 0.250
H1 C1 #1 C2 5 37 37 0 119.714 -0.857 0.004 -0.002 0.279
C14 C1 #1 H1 37 37 5 0 119.547 -1.024 0.030 -0.019 0.250
H1 C1 #1 C14 5 37 37 0 119.547 -1.024 0.004 -0.003 0.279
C1 C2 #2 C3 37 37 37 0 119.061 -0.916 0.026 0.025 -0.411
C3 C2 #2 C1 37 37 37 0 119.061 -0.916 0.025 0.023 -0.411
C1 C2 #2 C16 37 37 1 0 120.457 0.038 0.026 0.001 0.311
C16 C2 #2 C1 1 37 37 0 120.457 0.038 0.014 0.001 0.485
C3 C2 #2 C16 37 37 1 0 120.428 0.009 0.025 0.000 0.311
C16 C2 #2 C3 1 37 37 0 120.428 0.009 0.014 0.000 0.485
C2 C3 #3 C4 37 37 37 0 120.461 0.484 0.025 -0.012 -0.411
C4 C3 #3 C2 37 37 37 0 120.461 0.484 0.023 -0.011 -0.411
C2 C3 #3 H3 37 37 5 0 120.431 -0.140 0.025 -0.002 0.250
H3 C3 #3 C2 5 37 37 0 120.431 -0.140 0.003 0.000 0.279
C4 C3 #3 H3 37 37 5 0 119.108 -1.463 0.023 -0.021 0.250
H3 C3 #3 C4 5 37 37 0 119.108 -1.463 0.003 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.757 0.780 0.023 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.757 0.780 0.026 -0.021 -0.411
C3 C4 #4 H4 37 37 5 0 119.535 -1.036 0.023 -0.015 0.250
H4 C4 #4 C3 5 37 37 0 119.535 -1.036 0.003 -0.002 0.279
C5 C4 #4 H4 37 37 5 0 119.700 -0.871 0.026 -0.014 0.250
H4 C4 #4 C5 5 37 37 0 119.700 -0.871 0.003 -0.002 0.279
C4 C5 #5 C14 37 37 37 0 119.058 -0.919 0.026 0.024 -0.411
C14 C5 #5 C4 37 37 37 0 119.058 -0.919 0.033 0.031 -0.411
C4 C5 #5 N1 37 37 40 0 119.665 -1.968 0.026 -0.054 0.429
N1 C5 #5 C4 40 37 37 0 119.665 -1.968 0.020 -0.090 0.901
C14 C5 #5 N1 37 37 40 0 121.271 -0.362 0.033 -0.013 0.429
N1 C5 #5 C14 40 37 37 0 121.271 -0.362 0.020 -0.016 0.901
C7 C6 #6 N1 37 1 40 0 112.372 3.184 0.028 0.066 0.300
N1 C6 #6 C7 40 1 37 0 112.372 3.184 0.029 0.069 0.300
C7 C6 #6 H61 37 1 5 0 107.927 -1.564 0.028 -0.031 0.287
H61 C6 #6 C7 5 1 37 0 107.927 -1.564 0.005 -0.001 0.074
C7 C6 #6 H62 37 1 5 0 110.139 0.648 0.028 0.013 0.287
H62 C6 #6 C7 5 1 37 0 110.139 0.648 0.005 0.001 0.074
N1 C6 #6 H61 40 1 5 0 107.916 -1.954 0.029 -0.047 0.335
H61 C6 #6 N1 5 1 40 0 107.916 -1.954 0.005 -0.001 0.023
N1 C6 #6 H62 40 1 5 0 111.468 1.598 0.029 0.039 0.335
H62 C6 #6 N1 5 1 40 0 111.468 1.598 0.005 0.000 0.023
H61 C6 #6 H62 5 1 5 0 106.770 -2.066 0.005 -0.003 0.115
H62 C6 #6 H61 5 1 5 0 106.770 -2.066 0.005 -0.003 0.115
C6 C7 #7 C8 1 37 37 0 120.060 -0.359 0.028 -0.012 0.485
C8 C7 #7 C6 37 37 1 0 120.060 -0.359 0.030 -0.009 0.311
C6 C7 #7 C12 1 37 37 0 120.024 -0.395 0.028 -0.013 0.485
C12 C7 #7 C6 37 37 1 0 120.024 -0.395 0.033 -0.010 0.311
C8 C7 #7 C12 37 37 37 0 119.915 -0.062 0.030 0.002 -0.411
C12 C7 #7 C8 37 37 37 0 119.915 -0.062 0.033 0.002 -0.411
C7 C8 #8 C9 37 37 37 0 120.742 0.765 0.030 -0.024 -0.411
C9 C8 #8 C7 37 37 37 0 120.742 0.765 0.026 -0.021 -0.411
C7 C8 #8 H8 37 37 5 0 119.542 -1.029 0.030 -0.020 0.250
H8 C8 #8 C7 5 37 37 0 119.542 -1.029 0.004 -0.003 0.279
C9 C8 #8 H8 37 37 5 0 119.716 -0.855 0.026 -0.014 0.250
H8 C8 #8 C9 5 37 37 0 119.716 -0.855 0.004 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 119.057 -0.920 0.026 0.025 -0.411
C10 C9 #9 C8 37 37 37 0 119.057 -0.920 0.025 0.023 -0.411
C8 C9 #9 C17 37 37 1 0 120.455 0.036 0.026 0.001 0.311
C17 C9 #9 C8 1 37 37 0 120.455 0.036 0.014 0.001 0.485
C10 C9 #9 C17 37 37 1 0 120.430 0.011 0.025 0.000 0.311
C17 C9 #9 C10 1 37 37 0 120.430 0.011 0.014 0.000 0.485
C9 C10 #10 C11 37 37 37 0 120.459 0.482 0.025 -0.012 -0.411
C11 C10 #10 C9 37 37 37 0 120.459 0.482 0.023 -0.011 -0.411
C9 C10 #10 H10 37 37 5 0 120.430 -0.141 0.025 -0.002 0.250
H10 C10 #10 C9 5 37 37 0 120.430 -0.141 0.003 0.000 0.279
C11 C10 #10 H10 37 37 5 0 119.110 -1.461 0.023 -0.021 0.250
H10 C10 #10 C11 5 37 37 0 119.110 -1.461 0.003 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.768 0.791 0.023 -0.019 -0.411
C12 C11 #11 C10 37 37 37 0 120.768 0.791 0.026 -0.021 -0.411
C10 C11 #11 H11 37 37 5 0 119.517 -1.054 0.023 -0.015 0.250
H11 C11 #11 C10 5 37 37 0 119.517 -1.054 0.003 -0.002 0.279
C12 C11 #11 H11 37 37 5 0 119.711 -0.860 0.026 -0.014 0.250
H11 C11 #11 C12 5 37 37 0 119.711 -0.860 0.003 -0.002 0.279
C7 C12 #12 C11 37 37 37 0 119.041 -0.936 0.033 0.032 -0.411
C11 C12 #12 C7 37 37 37 0 119.041 -0.936 0.026 0.025 -0.411
C7 C12 #12 N2 37 37 40 0 121.255 -0.378 0.033 -0.013 0.429
N2 C12 #12 C7 40 37 37 0 121.255 -0.378 0.020 -0.017 0.901
C11 C12 #12 N2 37 37 40 0 119.693 -1.940 0.026 -0.054 0.429
N2 C12 #12 C11 40 37 37 0 119.693 -1.940 0.020 -0.088 0.901
C14 C13 #13 N2 37 1 40 0 112.350 3.162 0.028 0.066 0.300
N2 C13 #13 C14 40 1 37 0 112.350 3.162 0.029 0.069 0.300
C14 C13 #13 H131 37 1 5 0 107.936 -1.555 0.028 -0.031 0.287
H131 C13 #13 C14 5 1 37 0 107.936 -1.555 0.005 -0.001 0.074
C14 C13 #13 H132 37 1 5 0 110.132 0.641 0.028 0.013 0.287
H132 C13 #13 C14 5 1 37 0 110.132 0.641 0.005 0.001 0.074
N2 C13 #13 H131 40 1 5 0 107.929 -1.941 0.029 -0.047 0.335
H131 C13 #13 N2 5 1 40 0 107.929 -1.941 0.005 -0.001 0.023
N2 C13 #13 H132 40 1 5 0 111.474 1.604 0.029 0.039 0.335
H132 C13 #13 N2 5 1 40 0 111.474 1.604 0.005 0.000 0.023
H131 C13 #13 H132 5 1 5 0 106.773 -2.063 0.005 -0.003 0.115
H132 C13 #13 H131 5 1 5 0 106.773 -2.063 0.005 -0.003 0.115
C1 C14 #14 C5 37 37 37 0 119.910 -0.067 0.030 0.002 -0.411
C5 C14 #14 C1 37 37 37 0 119.910 -0.067 0.033 0.002 -0.411
C1 C14 #14 C13 37 37 1 0 120.074 -0.345 0.030 -0.008 0.311
C13 C14 #14 C1 1 37 37 0 120.074 -0.345 0.028 -0.012 0.485
C5 C14 #14 C13 37 37 1 0 120.013 -0.406 0.033 -0.010 0.311
C13 C14 #14 C5 1 37 37 0 120.013 -0.406 0.028 -0.014 0.485
N1 C15 #15 N2 40 1 40 0 109.818 -2.187 0.012 -0.020 0.300
N2 C15 #15 N1 40 1 40 0 109.818 -2.187 0.012 -0.020 0.300
N1 C15 #15 H151 40 1 5 0 110.512 0.642 0.012 0.007 0.335
H151 C15 #15 N1 5 1 40 0 110.512 0.642 0.006 0.000 0.023
N1 C15 #15 H152 40 1 5 0 110.427 0.557 0.012 0.006 0.335
H152 C15 #15 N1 5 1 40 0 110.427 0.557 0.006 0.000 0.023
N2 C15 #15 H151 40 1 5 0 110.442 0.572 0.012 0.006 0.335
H151 C15 #15 N2 5 1 40 0 110.442 0.572 0.006 0.000 0.023
N2 C15 #15 H152 40 1 5 0 110.508 0.638 0.012 0.007 0.335
H152 C15 #15 N2 5 1 40 0 110.508 0.638 0.006 0.000 0.023
H151 C15 #15 H152 5 1 5 0 105.051 -3.785 0.006 -0.007 0.115
H152 C15 #15 H151 5 1 5 0 105.051 -3.785 0.006 -0.007 0.115
C2 C16 #16 H161 37 1 5 0 110.919 1.428 0.014 0.014 0.287
H161 C16 #16 C2 5 1 37 0 110.919 1.428 0.002 0.001 0.074
C2 C16 #16 H162 37 1 5 0 110.883 1.392 0.014 0.014 0.287
H162 C16 #16 C2 5 1 37 0 110.883 1.392 0.002 0.001 0.074
C2 C16 #16 H163 37 1 5 0 109.988 0.497 0.014 0.005 0.287
H163 C16 #16 C2 5 1 37 0 109.988 0.497 0.001 0.000 0.074
H161 C16 #16 H162 5 1 5 0 107.219 -1.617 0.002 -0.001 0.115
H162 C16 #16 H161 5 1 5 0 107.219 -1.617 0.002 -0.001 0.115
H161 C16 #16 H163 5 1 5 0 108.867 0.031 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 108.867 0.031 0.001 0.000 0.115
H162 C16 #16 H163 5 1 5 0 108.888 0.052 0.002 0.000 0.115
H163 C16 #16 H162 5 1 5 0 108.888 0.052 0.001 0.000 0.115
C9 C17 #17 H171 37 1 5 0 110.886 1.395 0.014 0.014 0.287
H171 C17 #17 C9 5 1 37 0 110.886 1.395 0.002 0.001 0.074
C9 C17 #17 H172 37 1 5 0 110.915 1.424 0.014 0.014 0.287
H172 C17 #17 C9 5 1 37 0 110.915 1.424 0.002 0.001 0.074
C9 C17 #17 H173 37 1 5 0 109.990 0.499 0.014 0.005 0.287
H173 C17 #17 C9 5 1 37 0 109.990 0.499 0.001 0.000 0.074
H171 C17 #17 H172 5 1 5 0 107.220 -1.616 0.002 -0.001 0.115
H172 C17 #17 H171 5 1 5 0 107.220 -1.616 0.002 -0.001 0.115
H171 C17 #17 H173 5 1 5 0 108.887 0.051 0.002 0.000 0.115
H173 C17 #17 H171 5 1 5 0 108.887 0.051 0.001 0.000 0.115
H172 C17 #17 H173 5 1 5 0 108.865 0.029 0.002 0.000 0.115
H173 C17 #17 H172 5 1 5 0 108.865 0.029 0.001 0.000 0.115
C5 N1 #18 C6 37 40 1 0 111.490 4.141 0.020 0.123 0.590
C6 N1 #18 C5 1 40 37 0 111.490 4.141 0.029 0.046 0.153
C5 N1 #18 C15 37 40 1 0 111.682 4.333 0.020 0.129 0.590
C15 N1 #18 C5 1 40 37 0 111.682 4.333 0.012 0.020 0.153
C6 N1 #18 C15 1 40 1 0 110.359 -3.344 0.029 -0.073 0.300
C15 N1 #18 C6 1 40 1 0 110.359 -3.344 0.012 -0.031 0.300
C12 N2 #19 C13 37 40 1 0 111.552 4.203 0.020 0.125 0.590
C13 N2 #19 C12 1 40 37 0 111.552 4.203 0.029 0.047 0.153
C12 N2 #19 C15 37 40 1 0 111.666 4.317 0.020 0.129 0.590
C15 N2 #19 C12 1 40 37 0 111.666 4.317 0.012 0.020 0.153
C13 N2 #19 C15 1 40 1 0 110.359 -3.344 0.029 -0.073 0.300
C15 N2 #19 C13 1 40 1 0 110.359 -3.344 0.012 -0.030 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0489
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C14 H1 #20 37 37 37 5 -0.415 0.000 0.015
C2 C1 H1 C14 #14 37 37 5 37 0.411 0.000 0.015
C14 C1 H1 C2 #2 37 37 5 37 -0.410 0.000 0.015
C1 C2 C3 C16 #16 37 37 37 1 -2.284 0.005 0.040
C1 C2 C16 C3 #3 37 37 1 37 2.316 0.005 0.040
C3 C2 C16 C1 #1 37 37 1 37 -2.315 0.005 0.040
C2 C3 C4 H3 #21 37 37 37 5 -0.133 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.133 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.131 0.000 0.015
C3 C4 C5 H4 #22 37 37 37 5 -0.895 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.884 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 -0.885 0.000 0.015
C4 C5 C14 N1 #18 37 37 37 40 0.733 0.001 0.046
C4 C5 N1 C14 #14 37 37 40 37 -0.737 0.001 0.046
C14 C5 N1 C4 #4 37 37 40 37 0.750 0.001 0.046
C6 C7 C8 C12 #12 1 37 37 37 0.338 0.000 0.040
C6 C7 C12 C8 #8 1 37 37 37 -0.337 0.000 0.040
C8 C7 C12 C6 #6 37 37 37 1 0.337 0.000 0.040
C7 C8 C9 H8 #25 37 37 37 5 0.322 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 -0.318 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.318 0.000 0.015
C8 C9 C10 C17 #17 37 37 37 1 2.378 0.005 0.040
C8 C9 C17 C10 #10 37 37 1 37 -2.411 0.005 0.040
C10 C9 C17 C8 #8 37 37 1 37 2.411 0.005 0.040
C9 C10 C11 H10 #26 37 37 37 5 -0.234 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.234 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 -0.231 0.000 0.015
C10 C11 C12 H11 #27 37 37 37 5 -0.609 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 0.601 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 -0.603 0.000 0.015
C7 C12 C11 N2 #19 37 37 37 40 -1.039 0.001 0.046
C7 C12 N2 C11 #11 37 37 40 37 1.063 0.001 0.046
C11 C12 N2 C7 #7 37 37 40 37 -1.046 0.001 0.046
C1 C14 C5 C13 #13 37 37 37 1 0.552 0.000 0.040
C1 C14 C13 C5 #5 37 37 1 37 -0.553 0.000 0.040
C5 C14 C13 C1 #1 37 37 1 37 0.552 0.000 0.040
C5 N1 C6 C15 #15 37 40 1 1 -50.405 -0.278 -0.005
C5 N1 C15 C6 #6 37 40 1 1 50.497 -0.280 -0.005
C6 N1 C15 C5 #5 1 40 1 37 -49.887 -0.273 -0.005
C12 N2 C13 C15 #15 37 40 1 1 -50.385 -0.278 -0.005
C12 N2 C15 C13 #13 37 40 1 1 50.439 -0.279 -0.005
C13 N2 C15 C12 #12 1 40 1 37 -49.838 -0.272 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.6235
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -1.075 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.770 0.003 0.000 7.000 0.000
C1 C2 #2 C16 #16 H161 37 37 1 5 0 151.365 0.085 0.000 -0.420 0.391
C1 C2 #2 C16 #16 H162 37 37 1 5 0 32.351 0.051 0.000 -0.420 0.391
C1 C2 #2 C16 #16 H163 37 37 1 5 0 -88.144 -0.243 0.000 -0.420 0.391
C1 C14 #14 C5 #5 C4 37 37 37 37 0 0.759 0.001 0.000 7.000 0.000
C1 C14 #14 C5 #5 N1 37 37 37 40 0 179.902 0.000 0.000 7.000 0.000
C1 C14 #14 C13 #13 N2 37 37 1 40 0 -170.797 0.011 0.000 0.000 0.200
C1 C14 #14 C13 #13 H131 37 37 1 5 0 70.327 -0.345 0.000 -0.420 0.391
C1 C14 #14 C13 #13 H132 37 37 1 5 0 -45.887 -0.166 0.000 -0.420 0.391
C2 C1 #1 C14 #14 C5 37 37 37 37 0 -1.219 0.003 0.000 7.000 0.000
C2 C1 #1 C14 #14 C13 37 37 37 1 0 179.419 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.646 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 179.617 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C14 37 37 37 37 0 1.366 0.004 0.000 7.000 0.000
C3 C2 #2 C1 #1 H1 37 37 37 5 0 -179.112 0.002 0.000 7.000 0.000
C3 C2 #2 C16 #16 H161 37 37 1 5 0 -31.321 0.068 0.000 -0.420 0.391
C3 C2 #2 C16 #16 H162 37 37 1 5 0 -150.335 0.089 0.000 -0.420 0.391
C3 C2 #2 C16 #16 H163 37 37 1 5 0 89.170 -0.233 0.000 -0.420 0.391
C3 C4 #4 C5 #5 C14 37 37 37 37 0 -0.479 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 N1 37 37 37 40 0 -179.636 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C16 37 37 37 1 0 -178.426 0.005 0.000 7.000 0.000
C4 C5 #5 C14 #14 C13 37 37 37 1 0 -179.878 0.000 0.000 7.000 0.000
C4 C5 #5 N1 #18 C6 37 37 40 1 0 79.185 4.269 0.000 4.336 0.370
C4 C5 #5 N1 #18 C15 37 37 40 1 0 -156.836 0.791 0.000 4.336 0.370
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.202 0.001 0.000 7.000 0.000
C5 C14 #14 C1 #1 H1 37 37 37 5 0 179.258 0.001 0.000 7.000 0.000
C5 C14 #14 C13 #13 N2 37 37 1 40 0 9.842 0.187 0.000 0.000 0.200
C5 C14 #14 C13 #13 H131 37 37 1 5 0 -109.035 -0.016 0.000 -0.420 0.391
C5 C14 #14 C13 #13 H132 37 37 1 5 0 134.751 0.124 0.000 -0.420 0.391
C5 N1 #18 C6 #6 C7 37 40 1 37 0 82.899 0.080 0.000 0.000 0.250
C5 N1 #18 C6 #6 H61 37 40 1 5 0 -158.227 0.096 0.000 0.000 0.329
C5 N1 #18 C6 #6 H62 37 40 1 5 0 -41.292 0.073 0.000 0.000 0.329
C5 N1 #18 C15 #15 N2 37 40 1 40 0 -57.122 0.001 0.000 0.000 0.250
C5 N1 #18 C15 #15 H151 37 40 1 5 0 -179.209 0.000 0.000 0.000 0.329
C5 N1 #18 C15 #15 H152 37 40 1 5 0 64.993 0.006 0.000 0.000 0.329
C6 C7 #7 C8 #8 C9 1 37 37 37 0 -179.811 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 1 37 37 5 0 0.559 0.001 0.000 7.000 0.000
C6 C7 #7 C12 #12 C11 1 37 37 37 0 -179.270 0.001 0.000 7.000 0.000
C6 C7 #7 C12 #12 N2 1 37 37 40 0 -0.485 0.001 0.000 7.000 0.000
C6 N1 #18 C5 #5 C14 1 40 37 37 0 -99.953 4.484 0.000 4.336 0.370
C6 N1 #18 C15 #15 N2 1 40 1 40 0 67.492 0.009 0.000 0.000 0.250
C6 N1 #18 C15 #15 H151 1 40 1 5 0 -54.596 0.005 0.000 0.000 0.250
C6 N1 #18 C15 #15 H152 1 40 1 5 0 -170.394 0.015 0.000 0.000 0.250
C7 C6 #6 N1 #18 C15 37 1 40 1 0 -41.824 0.052 0.000 0.000 0.250
C7 C8 #8 C9 #9 C10 37 37 37 37 0 -1.015 0.002 0.000 7.000 0.000
C7 C8 #8 C9 #9 C17 37 37 37 1 0 -178.256 0.006 0.000 7.000 0.000
C7 C12 #12 C11 #11 C10 37 37 37 37 0 -0.832 0.001 0.000 7.000 0.000
C7 C12 #12 C11 #11 H11 37 37 37 5 0 179.869 0.000 0.000 7.000 0.000
C7 C12 #12 N2 #19 C13 37 37 40 1 0 -100.054 4.482 0.000 4.336 0.370
C7 C12 #12 N2 #19 C15 37 37 40 1 0 23.960 0.958 0.000 4.336 0.370
C8 C7 #7 C6 #6 N1 37 37 1 40 0 -170.843 0.011 0.000 0.000 0.200
C8 C7 #7 C6 #6 H61 37 37 1 5 0 70.289 -0.345 0.000 -0.420 0.391
C8 C7 #7 C6 #6 H62 37 37 1 5 0 -45.919 -0.166 0.000 -0.420 0.391
C8 C7 #7 C12 #12 C11 37 37 37 37 0 1.120 0.003 0.000 7.000 0.000
C8 C7 #7 C12 #12 N2 37 37 37 40 0 179.904 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 1.309 0.004 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -178.963 0.002 0.000 7.000 0.000
C8 C9 #9 C17 #17 H171 37 37 1 5 0 -32.358 0.051 0.000 -0.420 0.391
C8 C9 #9 C17 #17 H172 37 37 1 5 0 -151.372 0.085 0.000 -0.420 0.391
C8 C9 #9 C17 #17 H173 37 37 1 5 0 88.139 -0.243 0.000 -0.420 0.391
C9 C8 #8 C7 #7 C12 37 37 37 37 0 -0.200 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.390 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 178.910 0.003 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 178.615 0.004 0.000 7.000 0.000
C10 C9 #9 C17 #17 H171 37 37 1 5 0 150.439 0.089 0.000 -0.420 0.391
C10 C9 #9 C17 #17 H172 37 37 1 5 0 31.425 0.067 0.000 -0.420 0.391
C10 C9 #9 C17 #17 H173 37 37 1 5 0 -89.064 -0.234 0.000 -0.420 0.391
C10 C11 #11 C12 #12 N2 37 37 37 40 0 -179.636 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 C17 37 37 37 1 0 178.551 0.004 0.000 7.000 0.000
C11 C12 #12 N2 #19 C13 37 37 40 1 0 78.723 4.252 0.000 4.336 0.370
C11 C12 #12 N2 #19 C15 37 37 40 1 0 -157.263 0.764 0.000 4.336 0.370
C12 C7 #7 C6 #6 N1 37 37 1 40 0 9.547 0.188 0.000 0.000 0.200
C12 C7 #7 C6 #6 H61 37 37 1 5 0 -109.321 -0.013 0.000 -0.420 0.391
C12 C7 #7 C6 #6 H62 37 37 1 5 0 134.471 0.124 0.000 -0.420 0.391
C12 C7 #7 C8 #8 H8 37 37 37 5 0 -179.831 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.878 0.000 0.000 7.000 0.000
C12 N2 #19 C13 #13 C14 37 40 1 37 0 82.744 0.079 0.000 0.000 0.250
C12 N2 #19 C13 #13 H131 37 40 1 5 0 -158.375 0.095 0.000 0.000 0.329
C12 N2 #19 C13 #13 H132 37 40 1 5 0 -41.425 0.072 0.000 0.000 0.329
C12 N2 #19 C15 #15 N1 37 40 1 40 0 -57.191 0.001 0.000 0.000 0.250
C12 N2 #19 C15 #15 H151 37 40 1 5 0 64.938 0.005 0.000 0.000 0.329
C12 N2 #19 C15 #15 H152 37 40 1 5 0 -179.258 0.000 0.000 0.000 0.329
C13 C14 #14 C1 #1 H1 1 37 37 5 0 -0.104 0.000 0.000 7.000 0.000
C13 C14 #14 C5 #5 N1 1 37 37 40 0 -0.735 0.001 0.000 7.000 0.000
C13 N2 #19 C15 #15 N1 1 40 1 40 0 67.491 0.009 0.000 0.000 0.250
C13 N2 #19 C15 #15 H151 1 40 1 5 0 -170.379 0.016 0.000 0.000 0.250
C13 N2 #19 C15 #15 H152 1 40 1 5 0 -54.575 0.005 0.000 0.000 0.250
C14 C1 #1 C2 #2 C16 37 37 37 1 0 178.716 0.004 0.000 7.000 0.000
C14 C5 #5 C4 #4 H4 37 37 37 5 0 -179.449 0.001 0.000 7.000 0.000
C14 C5 #5 N1 #18 C15 37 37 40 1 0 24.027 0.961 0.000 4.336 0.370
C14 C13 #13 N2 #19 C15 37 1 40 1 0 -42.004 0.052 0.000 0.000 0.250
C15 N1 #18 C6 #6 H61 1 40 1 5 0 77.050 0.047 0.000 0.000 0.250
C15 N1 #18 C6 #6 H62 1 40 1 5 0 -166.015 0.032 0.000 0.000 0.250
C15 N2 #19 C13 #13 H131 1 40 1 5 0 76.877 0.046 0.000 0.000 0.250
C15 N2 #19 C13 #13 H132 1 40 1 5 0 -166.172 0.031 0.000 0.000 0.250
C16 C2 #2 C1 #1 H1 1 37 37 5 0 -1.762 0.007 0.000 7.000 0.000
C16 C2 #2 C3 #3 H3 1 37 37 5 0 1.419 0.004 0.000 7.000 0.000
C17 C9 #9 C8 #8 H8 1 37 37 5 0 1.374 0.004 0.000 7.000 0.000
C17 C9 #9 C10 #10 H10 1 37 37 5 0 -1.720 0.006 0.000 7.000 0.000
N1 C5 #5 C4 #4 H4 40 37 37 5 0 1.394 0.004 0.000 7.000 0.000
N2 C12 #12 C11 #11 H11 40 37 37 5 0 1.065 0.002 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.230 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.822 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 21.1099
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-42.558 55.605 106.385 -50.779 -97.796 -0.367
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.787 4.069 5.954 -1.885 1.975 4.193 0.068
C5 #5 C2 #2 2.822 3.606 5.350 -1.743 -1.245 4.193 0.068
C6 #6 C1 #1 4.533 -0.049 0.017 -0.066 -5.571 4.075 0.067
C6 #6 C3 #3 4.376 -0.057 0.026 -0.083 -5.769 4.075 0.067
C6 #6 C4 #4 3.125 0.765 1.509 -0.743 -6.032 4.075 0.067
C7 #7 C1 #1 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068
C7 #7 C4 #4 4.125 -0.067 0.084 -0.151 1.712 4.193 0.068
C7 #7 C5 #5 3.139 1.084 1.968 -0.884 -1.121 4.193 0.068
C8 #8 C5 #5 4.345 -0.065 0.043 -0.107 -1.133 4.193 0.068
C9 #9 C6 #6 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067
C10 #10 C6 #6 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067
C10 #10 C7 #7 2.797 3.924 5.766 -1.841 1.883 4.193 0.068
C11 #11 C5 #5 4.539 -0.056 0.024 -0.081 -1.085 4.193 0.068
C11 #11 C6 #6 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067
C11 #11 C8 #8 2.787 4.070 5.956 -1.886 1.975 4.193 0.068
C12 #12 C1 #1 4.344 -0.065 0.043 -0.108 -1.134 4.193 0.068
C12 #12 C4 #4 4.543 -0.056 0.024 -0.080 -1.085 4.193 0.068
C12 #12 C5 #5 3.281 0.577 1.242 -0.665 0.997 4.193 0.068
C12 #12 C9 #9 2.822 3.604 5.347 -1.743 -1.245 4.193 0.068
C13 #13 C2 #2 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067
C13 #13 C3 #3 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067
C13 #13 C4 #4 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067
C13 #13 C6 #6 3.657 -0.048 0.172 -0.220 23.535 3.938 0.068
C13 #13 C7 #7 3.338 0.255 0.742 -0.487 -5.408 4.075 0.067
C13 #13 C8 #8 4.535 -0.049 0.017 -0.066 -5.569 4.075 0.067
C13 #13 C10 #10 4.375 -0.057 0.027 -0.084 -5.771 4.075 0.067
C13 #13 C11 #11 3.122 0.775 1.523 -0.748 -6.037 4.075 0.067
C14 #14 C3 #3 2.797 3.923 5.764 -1.841 1.883 4.193 0.068
C14 #14 C6 #6 3.336 0.258 0.746 -0.488 -5.411 4.075 0.067
C14 #14 C7 #7 3.506 0.165 0.599 -0.434 1.923 4.193 0.068
C14 #14 C8 #8 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068
C14 #14 C11 #11 4.118 -0.067 0.085 -0.153 1.715 4.193 0.068
C14 #14 C12 #12 3.138 1.088 1.974 -0.886 -1.121 4.193 0.068
C15 #15 C1 #1 4.129 -0.066 0.056 -0.122 -8.799 4.075 0.067
C15 #15 C4 #4 3.656 -0.013 0.257 -0.270 -7.442 4.075 0.067
C15 #15 C7 #7 2.742 3.534 5.243 -1.709 -9.448 4.075 0.067
C15 #15 C8 #8 4.128 -0.066 0.056 -0.122 -8.801 4.075 0.067
C15 #15 C11 #11 3.657 -0.013 0.256 -0.269 -7.439 4.075 0.067
C15 #15 C14 #14 2.743 3.522 5.228 -1.705 -9.445 4.075 0.067
C16 #16 C4 #4 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067
C16 #16 C5 #5 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067
C16 #16 C14 #14 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067
C17 #17 C7 #7 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067
C17 #17 C11 #11 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067
C17 #17 C12 #12 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067
N1 #18 C1 #1 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068
N1 #18 C2 #2 4.240 -0.063 0.038 -0.101 9.312 4.055 0.068
N1 #18 C3 #3 3.721 -0.038 0.199 -0.238 8.304 4.055 0.068
N1 #18 C8 #8 3.786 -0.051 0.161 -0.213 8.164 4.055 0.068
N1 #18 C11 #11 4.186 -0.065 0.045 -0.110 9.855 4.055 0.068
N1 #18 C12 #12 2.791 2.871 4.383 -1.512 -7.348 4.055 0.068
N1 #18 C13 #13 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070
N2 #19 C1 #1 3.785 -0.051 0.162 -0.213 8.165 4.055 0.068
N2 #19 C4 #4 4.187 -0.065 0.045 -0.110 9.855 4.055 0.068
N2 #19 C5 #5 2.791 2.875 4.388 -1.513 -7.349 4.055 0.068
N2 #19 C6 #6 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070
N2 #19 C8 #8 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068
N2 #19 C9 #9 4.240 -0.063 0.038 -0.101 9.311 4.055 0.068
N2 #19 C10 #10 3.721 -0.038 0.199 -0.238 8.303 4.055 0.068
H1 #20 C3 #3 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H1 #20 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H1 #20 C5 #5 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025
H1 #20 C13 #13 2.724 0.388 0.729 -0.341 6.904 3.599 0.028
H1 #20 C16 #16 2.722 0.390 0.732 -0.342 1.934 3.599 0.028
H3 #21 C1 #1 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #21 C5 #5 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025
H3 #21 C14 #14 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025
H3 #21 C16 #16 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H4 #22 C1 #1 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4 #22 C2 #2 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025
H4 #22 C6 #6 3.141 0.015 0.151 -0.136 8.002 3.599 0.028
H4 #22 C14 #14 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025
H4 #22 N1 #18 2.656 0.502 0.900 -0.398 -11.573 3.563 0.030
H4 #22 H3 #21 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H61 #23 C4 #4 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H61 #23 C5 #5 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H61 #23 C8 #8 2.870 0.340 0.638 -0.299 0.000 3.793 0.025
H61 #23 C12 #12 3.154 0.068 0.231 -0.163 0.000 3.793 0.025
H61 #23 C15 #15 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H61 #23 N2 #19 3.519 -0.030 0.035 -0.064 0.000 3.563 0.030
H62 #24 C3 #3 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H62 #24 C4 #4 2.802 0.465 0.813 -0.349 0.000 3.793 0.025
H62 #24 C5 #5 2.550 1.321 1.957 -0.636 0.000 3.793 0.025
H62 #24 C8 #8 2.744 0.599 0.997 -0.398 0.000 3.793 0.025
H62 #24 C12 #12 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H62 #24 C14 #14 3.599 -0.022 0.048 -0.069 0.000 3.793 0.025
H62 #24 C15 #15 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H62 #24 N2 #19 3.785 -0.026 0.014 -0.040 0.000 3.563 0.030
H62 #24 H4 #22 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H8 #25 C6 #6 2.723 0.388 0.730 -0.342 6.905 3.599 0.028
H8 #25 C10 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H8 #25 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #25 C12 #12 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025
H8 #25 C17 #17 2.722 0.390 0.733 -0.342 1.934 3.599 0.028
H8 #25 H61 #23 2.872 -0.021 0.033 -0.054 0.000 2.970 0.022
H8 #25 H62 #24 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H10 #26 C7 #7 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025
H10 #26 C8 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #26 C12 #12 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025
H10 #26 C17 #17 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H11 #27 C7 #7 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025
H11 #27 C8 #8 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H11 #27 C9 #9 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025
H11 #27 C13 #13 3.133 0.017 0.156 -0.139 8.023 3.599 0.028
H11 #27 N2 #19 2.656 0.500 0.898 -0.398 -11.570 3.563 0.030
H11 #27 H10 #26 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H131 #28 C1 #1 2.871 0.339 0.637 -0.298 0.000 3.793 0.025
H131 #28 C5 #5 3.152 0.069 0.233 -0.164 0.000 3.793 0.025
H131 #28 C11 #11 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H131 #28 C12 #12 3.292 0.017 0.141 -0.124 0.000 3.793 0.025
H131 #28 C15 #15 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H131 #28 N1 #18 3.517 -0.030 0.035 -0.065 0.000 3.563 0.030
H131 #28 H1 #20 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H132 #29 C1 #1 2.744 0.599 0.997 -0.399 0.000 3.793 0.025
H132 #29 C5 #5 3.324 0.010 0.126 -0.116 0.000 3.793 0.025
H132 #29 C7 #7 3.603 -0.022 0.047 -0.069 0.000 3.793 0.025
H132 #29 C10 #10 3.949 -0.023 0.015 -0.038 0.000 3.793 0.025
H132 #29 C11 #11 2.798 0.473 0.825 -0.352 0.000 3.793 0.025
H132 #29 C12 #12 2.552 1.310 1.943 -0.633 0.000 3.793 0.025
H132 #29 C15 #15 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H132 #29 N1 #18 3.786 -0.026 0.014 -0.040 0.000 3.563 0.030
H132 #29 H1 #20 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H132 #29 H11 #27 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022
H151 #30 C5 #5 3.334 0.008 0.121 -0.114 0.000 3.793 0.025
H151 #30 C6 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
H151 #30 C7 #7 2.914 0.276 0.547 -0.272 0.000 3.793 0.025
H151 #30 C11 #11 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025
H151 #30 C12 #12 2.691 0.748 1.199 -0.451 0.000 3.793 0.025
H151 #30 C13 #13 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H151 #30 C14 #14 3.823 -0.024 0.022 -0.047 0.000 3.793 0.025
H151 #30 H61 #23 2.553 0.023 0.139 -0.116 0.000 2.970 0.022
H152 #31 C4 #4 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025
H152 #31 C5 #5 2.692 0.746 1.197 -0.450 0.000 3.793 0.025
H152 #31 C6 #6 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H152 #31 C7 #7 3.822 -0.024 0.022 -0.047 0.000 3.793 0.025
H152 #31 C12 #12 3.334 0.008 0.122 -0.114 0.000 3.793 0.025
H152 #31 C13 #13 2.622 0.630 1.065 -0.436 0.000 3.599 0.028
H152 #31 C14 #14 2.916 0.273 0.543 -0.270 0.000 3.793 0.025
H152 #31 H131 #28 2.551 0.024 0.140 -0.116 0.000 2.970 0.022
H161 #32 C1 #1 3.381 -0.001 0.102 -0.104 0.000 3.793 0.025
H161 #32 C3 #3 2.674 0.805 1.275 -0.470 0.000 3.793 0.025
H161 #32 C4 #4 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025
H161 #32 H3 #21 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H162 #33 C1 #1 2.679 0.788 1.252 -0.464 0.000 3.793 0.025
H162 #33 C3 #3 3.376 0.000 0.104 -0.105 0.000 3.793 0.025
H162 #33 C14 #14 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025
H162 #33 H1 #20 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H163 #34 C1 #1 3.018 0.160 0.376 -0.216 0.000 3.793 0.025
H163 #34 C3 #3 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H163 #34 H1 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H163 #34 H3 #21 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H171 #35 C7 #7 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025
H171 #35 C8 #8 2.679 0.788 1.252 -0.464 0.000 3.793 0.025
H171 #35 C10 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025
H171 #35 H8 #25 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H172 #36 C8 #8 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025
H172 #36 C10 #10 2.674 0.804 1.274 -0.470 0.000 3.793 0.025
H172 #36 C11 #11 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025
H172 #36 H10 #26 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H173 #37 C8 #8 3.018 0.160 0.377 -0.217 0.000 3.793 0.025
H173 #37 C10 #10 3.023 0.156 0.370 -0.214 0.000 3.793 0.025
H173 #37 H8 #25 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H173 #37 H10 #26 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEKRUG
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 14
PI PAIR ON DICOORD N 11
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7
N3 #5 10 C4 #6 3 O4 #7 7 C5 #8 1
C6 #9 3 O6 #10 7 N7 #11 62 C8 #12 3
O8 #13 7 O9 #14 6 H11 #15 5 H12 #16 5
H13 #17 5 H3 #18 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN
N3 #5 NC=O C4 #6 C=ON O4 #7 O=CN C5 #8 CR
C6 #9 C=ON O6 #10 O=CN N7 #11 NM C8 #12 C=ON
O8 #13 O=CN O9 #14 OC=O H11 #15 HC H12 #16 HC
H13 #17 HC H3 #18 HNCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.660 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570
N3 #5 -0.490 C4 #6 0.569 O4 #7 -0.570 C5 #8 0.702
C6 #9 0.289 O6 #10 -0.570 N7 #11 -0.560 C8 #12 0.500
O8 #13 -0.570 O9 #14 -0.430 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H3 #18 0.370
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000
N3 #5 0.000 C4 #6 0.000 O4 #7 0.000 C5 #8 0.000
C6 #9 0.000 O6 #10 0.000 N7 #11 -1.000 C8 #12 0.000
O8 #13 0.000 O9 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H3 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -50.14814
Bond Stretching 1.42366
Angle Bending 11.45052
Out-of-Plane Bending -0.39100
Stretch-Bend -0.38145
Bond Torsion
Rotatable Bonds -0.99839
Ring Bonds 9.77321
Total Torsion 8.77482
Nonbonded
vdW Repulsion 17.69144
vdW Attraction -14.52064
Net vdW 3.17080
Electrostatic -74.19549
RMS gradient = 3.03E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 1 0 1.442 1.436 0.006 0.010 4.664
N1 #1 C2 #3 10 3 0 1.377 1.369 0.008 0.023 5.829
N1 #1 C5 #8 10 1 0 1.456 1.436 0.020 0.125 4.664
C1 #2 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #2 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #2 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 O2 #4 3 7 0 1.222 1.222 0.000 0.000 12.950
C2 #3 N3 #5 3 10 0 1.355 1.369 -0.014 0.088 5.829
N3 #5 C4 #6 10 3 0 1.365 1.369 -0.004 0.008 5.829
N3 #5 H3 #18 10 28 0 1.002 1.015 -0.013 0.081 6.663
C4 #6 O4 #7 3 7 0 1.225 1.222 0.003 0.007 12.950
C4 #6 C5 #8 3 1 0 1.542 1.492 0.050 0.670 4.190
C5 #8 C6 #9 1 3 0 1.506 1.492 0.014 0.055 4.190
C5 #8 O9 #14 1 6 0 1.393 1.418 -0.025 0.232 5.047
C6 #9 O6 #10 3 7 0 1.228 1.222 0.006 0.028 12.950
C6 #9 N7 #11 3 62 0 1.326 1.322 0.004 0.007 7.568
N7 #11 C8 #12 62 3 0 1.330 1.322 0.008 0.034 7.568
C8 #12 O8 #13 3 7 0 1.224 1.222 0.002 0.005 12.950
C8 #12 O9 #14 3 6 0 1.366 1.355 0.011 0.048 5.801
TOTAL BOND STRAIN ENERGY = 1.4237
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 123.874 119.600 4.274 0.319 0.821
C1 N1 #1 C5 1 10 1 0 121.792 117.909 3.883 0.359 1.117
C2 N1 #1 C5 3 10 1 0 111.099 119.600 -8.501 1.378 0.821
N1 C1 #2 H11 10 1 5 0 109.917 107.646 2.271 0.082 0.740
N1 C1 #2 H12 10 1 5 0 109.633 107.646 1.987 0.063 0.740
N1 C1 #2 H13 10 1 5 0 109.418 107.646 1.772 0.050 0.740
H11 C1 #2 H12 5 1 5 0 109.301 108.836 0.465 0.002 0.516
H11 C1 #2 H13 5 1 5 0 108.420 108.836 -0.416 0.002 0.516
H12 C1 #2 H13 5 1 5 0 110.134 108.836 1.298 0.019 0.516
N1 C2 #3 O2 10 3 7 0 126.892 127.152 -0.260 0.001 0.907
N1 C2 #3 N3 10 3 10 0 109.001 114.923 -5.922 1.291 1.612
O2 C2 #3 N3 7 3 10 0 124.102 127.152 -3.050 0.189 0.907
C2 N3 #5 C4 3 10 3 0 111.059 120.274 -9.215 1.405 0.709
C2 N3 #5 H3 3 10 28 0 124.430 120.277 4.153 0.211 0.575
C4 N3 #5 H3 3 10 28 0 124.428 120.277 4.151 0.211 0.575
N3 C4 #6 O4 10 3 7 0 123.114 127.152 -4.038 0.333 0.907
N3 C4 #6 C5 10 3 1 0 107.967 112.735 -4.768 0.507 0.984
O4 C4 #6 C5 7 3 1 0 128.918 124.410 4.508 0.405 0.938
N1 C5 #8 C4 10 1 3 0 99.962 102.655 -2.693 0.103 0.634
N1 C5 #8 C6 10 1 3 0 113.829 102.655 11.174 1.600 0.634
N1 C5 #8 O9 10 1 6 0 110.374 108.568 1.806 0.101 1.432
C4 C5 #8 C6 3 1 3 0 112.845 111.746 1.099 0.026 0.974
C4 C5 #8 O9 3 1 6 0 116.476 104.112 12.364 1.617 0.528
C6 C5 #8 O9 3 1 6 0 103.766 104.112 -0.346 0.001 0.528
C5 C6 #9 O6 1 3 7 0 124.574 124.410 0.164 0.001 0.938
C5 C6 #9 N7 1 3 62 0 108.109 111.523 -3.414 0.293 1.119
O6 C6 #9 N7 7 3 62 0 127.281 129.349 -2.068 0.107 1.129
C6 N7 #11 C8 3 62 3 0 108.025 106.821 1.204 0.042 1.318
N7 C8 #12 O8 62 3 7 0 126.235 129.349 -3.114 0.245 1.129
N7 C8 #12 O9 62 3 6 0 113.357 112.542 0.815 0.021 1.421
O8 C8 #12 O9 7 3 6 0 120.398 124.425 -4.027 0.422 1.155
C5 O9 #14 C8 1 6 3 0 106.567 108.055 -1.488 0.045 0.923
TOTAL ANGLE STRAIN ENERGY = 11.4505
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 123.874 4.274 0.006 -0.001 -0.021
C2 N1 #1 C1 3 10 1 0 123.874 4.274 0.008 0.028 0.340
C1 N1 #1 C5 1 10 1 0 121.792 3.883 0.006 0.003 0.063
C5 N1 #1 C1 1 10 1 0 121.792 3.883 0.020 0.012 0.063
C2 N1 #1 C5 3 10 1 0 111.099 -8.501 0.008 -0.055 0.340
C5 N1 #1 C2 1 10 3 0 111.099 -8.501 0.020 0.009 -0.021
N1 C1 #2 H11 10 1 5 0 109.917 2.271 0.006 0.008 0.261
H11 C1 #2 N1 5 1 10 0 109.917 2.271 0.001 0.000 0.043
N1 C1 #2 H12 10 1 5 0 109.633 1.987 0.006 0.007 0.261
H12 C1 #2 N1 5 1 10 0 109.633 1.987 0.000 0.000 0.043
N1 C1 #2 H13 10 1 5 0 109.418 1.772 0.006 0.007 0.261
H13 C1 #2 N1 5 1 10 0 109.418 1.772 0.000 0.000 0.043
H11 C1 #2 H12 5 1 5 0 109.301 0.465 0.001 0.000 0.115
H12 C1 #2 H11 5 1 5 0 109.301 0.465 0.000 0.000 0.115
H11 C1 #2 H13 5 1 5 0 108.420 -0.416 0.001 0.000 0.115
H13 C1 #2 H11 5 1 5 0 108.420 -0.416 0.000 0.000 0.115
H12 C1 #2 H13 5 1 5 0 110.134 1.298 0.000 0.000 0.115
H13 C1 #2 H12 5 1 5 0 110.134 1.298 0.000 0.000 0.115
N1 C2 #3 O2 10 3 7 0 126.892 -0.260 0.008 -0.002 0.353
O2 C2 #3 N1 7 3 10 0 126.892 -0.260 0.000 0.000 0.771
N1 C2 #3 N3 10 3 10 0 109.001 -5.922 0.008 -0.118 1.050
N3 C2 #3 N1 10 3 10 0 109.001 -5.922 -0.014 0.222 1.050
O2 C2 #3 N3 7 3 10 0 124.102 -3.050 0.000 0.000 0.771
N3 C2 #3 O2 10 3 7 0 124.102 -3.050 -0.014 0.039 0.353
C2 N3 #5 C4 3 10 3 0 111.059 -9.215 -0.014 -0.072 -0.219
C4 N3 #5 C2 3 10 3 0 111.059 -9.215 -0.004 -0.022 -0.219
C2 N3 #5 H3 3 10 28 0 124.430 4.153 -0.014 -0.020 0.137
H3 N3 #5 C2 28 10 3 0 124.430 4.153 -0.013 -0.009 0.066
C4 N3 #5 H3 3 10 28 0 124.428 4.151 -0.004 -0.006 0.137
H3 N3 #5 C4 28 10 3 0 124.428 4.151 -0.013 -0.009 0.066
N3 C4 #6 O4 10 3 7 0 123.114 -4.038 -0.004 0.016 0.353
O4 C4 #6 N3 7 3 10 0 123.114 -4.038 0.003 -0.022 0.771
N3 C4 #6 C5 10 3 1 0 107.967 -4.768 -0.004 0.038 0.732
C5 C4 #6 N3 1 3 10 0 107.967 -4.768 0.050 -0.132 0.223
O4 C4 #6 C5 7 3 1 0 128.918 4.508 0.003 0.027 0.856
C5 C4 #6 O4 1 3 7 0 128.918 4.508 0.050 0.086 0.154
N1 C5 #8 C4 10 1 3 0 99.962 -2.693 0.020 -0.026 0.195
C4 C5 #8 N1 3 1 10 0 99.962 -2.693 0.050 -0.013 0.038
N1 C5 #8 C6 10 1 3 0 113.829 11.174 0.020 0.108 0.195
C6 C5 #8 N1 3 1 10 0 113.829 11.174 0.014 0.015 0.038
N1 C5 #8 O9 10 1 6 0 110.374 1.806 0.020 0.027 0.300
O9 C5 #8 N1 6 1 10 0 110.374 1.806 -0.025 -0.034 0.300
C4 C5 #8 C6 3 1 3 0 112.845 1.099 0.050 0.041 0.300
C6 C5 #8 C4 3 1 3 0 112.845 1.099 0.014 0.011 0.300
C4 C5 #8 O9 3 1 6 0 116.476 12.364 0.050 -0.055 -0.036
O9 C5 #8 C4 6 1 3 0 116.476 12.364 -0.025 -0.350 0.456
C6 C5 #8 O9 3 1 6 0 103.766 -0.346 0.014 0.000 -0.036
O9 C5 #8 C6 6 1 3 0 103.766 -0.346 -0.025 0.010 0.456
C5 C6 #9 O6 1 3 7 0 124.574 0.164 0.014 0.001 0.154
O6 C6 #9 C5 7 3 1 0 124.574 0.164 0.006 0.002 0.856
C5 C6 #9 N7 1 3 62 0 108.109 -3.414 0.014 -0.035 0.300
N7 C6 #9 C5 62 3 1 0 108.109 -3.414 0.004 -0.009 0.300
O6 C6 #9 N7 7 3 62 0 127.281 -2.068 0.006 -0.009 0.300
N7 C6 #9 O6 62 3 7 0 127.281 -2.068 0.004 -0.006 0.300
C6 N7 #11 C8 3 62 3 0 108.025 1.204 0.004 0.003 0.300
C8 N7 #11 C6 3 62 3 0 108.025 1.204 0.008 0.007 0.300
N7 C8 #12 O8 62 3 7 0 126.235 -3.114 0.008 -0.019 0.300
O8 C8 #12 N7 7 3 62 0 126.235 -3.114 0.002 -0.006 0.300
N7 C8 #12 O9 62 3 6 0 113.357 0.815 0.008 0.005 0.300
O9 C8 #12 N7 6 3 62 0 113.357 0.815 0.011 0.007 0.300
O8 C8 #12 O9 7 3 6 0 120.398 -4.027 0.002 -0.014 0.578
O9 C8 #12 O8 6 3 7 0 120.398 -4.027 0.011 -0.054 0.494
C5 O9 #14 C8 1 6 3 0 106.567 -1.488 -0.025 -0.014 -0.153
C8 O9 #14 C5 3 6 1 0 106.567 -1.488 0.011 -0.010 0.252
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3814
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C5 #8 1 10 3 1 -18.689 -0.153 -0.020
C1 N1 C5 C2 #3 1 10 1 3 18.240 -0.146 -0.020
C2 N1 C5 C1 #2 3 10 1 1 -16.568 -0.120 -0.020
N1 C2 O2 N3 #5 10 3 7 10 0.779 0.002 0.113
N1 C2 N3 O2 #4 10 3 10 7 -0.659 0.001 0.113
O2 C2 N3 N1 #1 7 3 10 10 0.752 0.001 0.113
C2 N3 C4 H3 #18 3 10 3 28 2.632 -0.005 -0.030
C2 N3 H3 C4 #6 3 10 28 3 -2.979 -0.006 -0.030
C4 N3 H3 C2 #3 3 10 28 3 2.978 -0.006 -0.030
N3 C4 O4 C5 #8 10 3 7 1 0.256 0.000 0.129
N3 C4 C5 O4 #7 10 3 1 7 -0.225 0.000 0.129
O4 C4 C5 N3 #5 7 3 1 10 0.276 0.000 0.129
C5 C6 O6 N7 #11 1 3 7 62 -1.953 0.011 0.129
C5 C6 N7 O6 #10 1 3 62 7 1.692 0.008 0.129
O6 C6 N7 C5 #8 7 3 62 1 -2.021 0.012 0.129
N7 C8 O8 O9 #14 62 3 7 6 -1.130 0.004 0.130
N7 C8 O9 O8 #13 62 3 6 7 0.993 0.003 0.130
O8 C8 O9 N7 #11 7 3 6 62 -1.057 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3910
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 N3 #5 C4 10 3 10 3 0 -4.805 0.042 0.000 6.000 0.000
N1 C2 #3 N3 #5 H3 10 3 10 28 0 178.387 0.005 0.000 3.495 1.291
N1 C5 #8 C4 #6 N3 10 1 3 10 5 6.394 0.000 0.000 0.000 0.000
N1 C5 #8 C4 #6 O4 10 1 3 7 0 -173.316 0.104 0.338 2.772 2.145
N1 C5 #8 C6 #9 O6 10 1 3 7 0 -54.276 2.142 0.338 2.772 2.145
N1 C5 #8 C6 #9 N7 10 1 3 62 0 123.669 0.574 0.000 0.400 0.300
N1 C5 #8 O9 #14 C8 10 1 6 3 0 -126.424 0.194 0.000 0.000 0.200
C1 N1 #1 C2 #3 O2 1 10 3 7 0 -11.485 -0.200 -0.319 6.294 -0.147
C1 N1 #1 C2 #3 N3 1 10 3 10 0 169.339 0.205 0.000 6.000 0.000
C1 N1 #1 C5 #8 C4 1 10 1 3 0 -169.805 0.021 0.000 0.000 0.300
C1 N1 #1 C5 #8 C6 1 10 1 3 0 -49.241 0.023 0.000 0.000 0.300
C1 N1 #1 C5 #8 O9 1 10 1 6 0 66.959 0.010 0.000 0.000 0.300
C2 N1 #1 C1 #2 H11 3 10 1 5 0 29.486 -1.622 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H12 3 10 1 5 0 149.652 0.215 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H13 3 10 1 5 0 -89.467 0.314 -2.099 1.363 0.021
C2 N1 #1 C5 #8 C4 3 10 1 3 5 -9.407 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #8 C6 3 10 1 3 0 111.156 0.206 3.100 -2.529 1.494
C2 N1 #1 C5 #8 O9 3 10 1 6 0 -132.643 0.894 0.000 0.000 1.000
C2 N3 #5 C4 #6 O4 3 10 3 7 0 178.379 -0.001 0.776 -0.585 -0.145
C2 N3 #5 C4 #6 C5 3 10 3 1 5 -1.352 0.003 0.000 6.000 0.000
O2 C2 #3 N1 #1 C5 7 3 10 1 0 -171.398 0.132 -0.319 6.294 -0.147
O2 C2 #3 N3 #5 C4 7 3 10 3 0 175.991 -0.004 0.776 -0.585 -0.145
O2 C2 #3 N3 #5 H3 7 3 10 28 0 -0.817 0.982 1.435 4.975 -0.454
N3 C2 #3 N1 #1 C5 10 3 10 1 5 9.426 0.161 0.000 6.000 0.000
N3 C4 #6 C5 #8 C6 10 3 1 3 0 -114.879 0.624 0.000 0.400 0.300
N3 C4 #6 C5 #8 O9 10 3 1 6 0 125.234 0.561 0.000 0.400 0.300
C4 C5 #8 C6 #9 O6 3 1 3 7 0 58.758 0.293 0.000 0.400 0.400
C4 C5 #8 C6 #9 N7 3 1 3 62 0 -123.297 0.577 0.000 0.400 0.300
C4 C5 #8 O9 #14 C8 3 1 6 3 0 120.551 0.200 0.000 0.000 0.200
O4 C4 #6 N3 #5 H3 7 3 10 28 0 -4.813 1.021 1.435 4.975 -0.454
O4 C4 #6 C5 #8 C6 7 3 1 3 0 65.411 0.339 0.000 0.400 0.400
O4 C4 #6 C5 #8 O9 7 3 1 6 0 -54.476 0.168 -0.395 0.730 -0.139
C5 N1 #1 C1 #2 H11 1 10 1 5 0 -172.662 0.028 0.000 0.000 0.779
C5 N1 #1 C1 #2 H12 1 10 1 5 0 -52.495 0.030 0.000 0.000 0.779
C5 N1 #1 C1 #2 H13 1 10 1 5 0 68.386 0.037 0.000 0.000 0.779
C5 C4 #6 N3 #5 H3 1 3 10 28 0 175.457 0.055 -0.294 5.805 1.342
C5 C6 #9 N7 #11 C8 1 3 62 3 5 -1.684 0.003 0.000 3.600 0.000
C5 O9 #14 C8 #12 N7 1 6 3 62 5 3.484 0.013 0.000 3.600 0.000
C5 O9 #14 C8 #12 O8 1 6 3 7 0 -177.667 0.009 0.682 7.184 -0.935
C6 C5 #8 O9 #14 C8 3 1 6 3 5 -4.100 0.394 0.000 -0.200 0.400
C6 N7 #11 C8 #12 O8 3 62 3 7 0 -179.812 0.000 0.000 3.600 0.000
C6 N7 #11 C8 #12 O9 3 62 3 6 0 -1.043 0.001 0.000 3.600 0.000
O6 C6 #9 C5 #8 O9 7 3 1 6 0 -174.280 0.003 -0.395 0.730 -0.139
O6 C6 #9 N7 #11 C8 7 3 62 3 0 176.190 0.016 0.000 3.600 0.000
N7 C6 #9 C5 #8 O9 62 3 1 6 5 3.666 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.7748
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-72.023 3.171 17.691 -14.521 -74.195 -0.998
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 C1 #2 2.930 0.573 1.229 -0.656 -14.297 3.747 0.067
N3 #5 C1 #2 3.600 -0.041 0.200 -0.241 -10.035 3.914 0.070
C4 #6 C1 #2 3.692 -0.050 0.164 -0.215 11.366 3.961 0.068
C4 #6 O2 #4 3.409 -0.020 0.236 -0.256 -23.355 3.776 0.066
O4 #7 N1 #1 3.499 -0.058 0.150 -0.207 26.405 3.717 0.070
O4 #7 C2 #3 3.405 -0.019 0.238 -0.257 -28.347 3.776 0.066
C5 #8 O2 #4 3.516 -0.053 0.148 -0.202 -27.950 3.747 0.067
C6 #9 C1 #2 3.028 0.816 1.589 -0.773 7.018 3.961 0.068
C6 #9 C2 #3 3.373 0.119 0.520 -0.401 14.511 3.984 0.068
C6 #9 N3 #5 3.408 0.057 0.414 -0.357 -10.200 3.938 0.070
C6 #9 O4 #7 3.181 0.132 0.533 -0.401 -12.699 3.776 0.066
O6 #10 N1 #1 3.002 0.352 0.912 -0.560 30.713 3.717 0.070
O6 #10 C1 #2 3.428 -0.035 0.203 -0.238 -16.334 3.747 0.067
O6 #10 C2 #3 3.580 -0.057 0.129 -0.186 -35.979 3.776 0.066
O6 #10 N3 #5 3.643 -0.069 0.090 -0.159 25.115 3.717 0.070
O6 #10 C4 #6 3.065 0.300 0.809 -0.509 -25.931 3.776 0.066
O6 #10 O4 #7 3.683 -0.069 0.038 -0.108 28.900 3.493 0.076
N7 #11 N1 #1 3.391 0.148 0.584 -0.436 26.757 4.032 0.071
N7 #11 C1 #2 3.693 -0.032 0.221 -0.253 -14.911 4.053 0.069
N7 #11 C2 #3 4.485 -0.054 0.020 -0.074 -28.294 4.073 0.069
N7 #11 N3 #5 4.510 -0.051 0.016 -0.068 19.981 4.032 0.071
N7 #11 C4 #6 3.450 0.120 0.529 -0.409 -22.674 4.073 0.069
N7 #11 O4 #7 3.858 -0.064 0.071 -0.135 27.120 3.889 0.064
C8 #12 N1 #1 3.308 0.152 0.585 -0.433 -24.486 3.938 0.070
C8 #12 C1 #2 3.682 -0.048 0.170 -0.218 13.350 3.961 0.068
C8 #12 C2 #3 4.477 -0.048 0.015 -0.063 25.308 3.984 0.068
C8 #12 N3 #5 4.497 -0.046 0.012 -0.058 -17.893 3.938 0.070
C8 #12 C4 #6 3.399 0.094 0.474 -0.381 20.542 3.984 0.068
C8 #12 O4 #7 3.792 -0.066 0.062 -0.128 -24.632 3.776 0.066
C8 #12 O6 #10 3.343 0.007 0.298 -0.291 -20.922 3.776 0.066
O8 #13 C5 #8 3.376 -0.018 0.244 -0.263 -29.096 3.747 0.067
O8 #13 C6 #9 3.335 0.011 0.306 -0.295 -12.119 3.776 0.066
O9 #14 C1 #2 3.041 0.351 0.900 -0.549 -10.398 3.771 0.068
O9 #14 C2 #3 3.401 -0.010 0.267 -0.276 -21.415 3.799 0.067
O9 #14 N3 #5 3.433 -0.040 0.210 -0.250 15.067 3.742 0.071
O9 #14 O4 #7 3.111 0.015 0.359 -0.344 19.310 3.526 0.076
O9 #14 O6 #10 3.463 -0.076 0.096 -0.171 17.374 3.526 0.076
H11 #15 C2 #3 2.642 0.629 1.059 -0.430 0.000 3.633 0.027
H11 #15 O2 #4 2.617 0.225 0.538 -0.313 0.000 3.280 0.036
H11 #15 C5 #8 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H12 #16 C2 #3 3.321 -0.014 0.084 -0.099 0.000 3.633 0.027
H12 #16 C5 #8 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H12 #16 C6 #9 3.251 -0.004 0.110 -0.113 0.000 3.633 0.027
H12 #16 N7 #11 3.520 -0.020 0.060 -0.080 0.000 3.763 0.026
H12 #16 C8 #12 3.245 -0.003 0.112 -0.115 0.000 3.633 0.027
H12 #16 O9 #14 2.750 0.110 0.353 -0.242 0.000 3.325 0.035
H13 #17 C2 #3 2.994 0.093 0.286 -0.193 0.000 3.633 0.027
H13 #17 O2 #4 3.386 -0.035 0.024 -0.059 0.000 3.280 0.036
H13 #17 C5 #8 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H13 #17 C6 #9 2.820 0.265 0.548 -0.284 0.000 3.633 0.027
H13 #17 O6 #10 2.890 0.009 0.173 -0.165 0.000 3.280 0.036
H13 #17 N7 #11 3.537 -0.021 0.057 -0.078 0.000 3.763 0.026
H13 #17 C8 #12 3.899 -0.024 0.011 -0.035 0.000 3.633 0.027
H13 #17 O9 #14 3.573 -0.030 0.014 -0.044 0.000 3.325 0.035
H3 #18 C5 #8 3.323 -0.033 0.028 -0.060 19.181 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEMBIG
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 3
N5 #5 39 C6 #6 63 N7 #7 66 C8 #8 64
C810 #9 63 C31 #10 1 C32 #11 1 CL1 #12 12
O4 #13 7 C81 #14 3 N82 #15 10 O82 #16 7
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 28 H7 #23 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N=N N3 #3 NC=O C4 #4 CONN
N5 #5 NPYL C6 #6 C5A N7 #7 N5B C8 #8 C5B
C810 #9 C5A C31 #10 CR C32 #11 CR CL1 #12 CL
O4 #13 O=CN C81 #14 C=ON N82 #15 NC=O O82 #16 O=CN
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HNCO H7 #23 HNCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.126 N2 #2 -0.062 N3 #3 -0.298 C4 #4 0.639
N5 #5 0.294 C6 #6 0.037 N7 #7 -0.565 C8 #8 0.141
C810 #9 -0.026 C31 #10 0.300 C32 #11 0.290 CL1 #12 -0.290
O4 #13 -0.570 C81 #14 0.716 N82 #15 -0.800 O82 #16 -0.570
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.150 H6 #22 0.370 H7 #23 0.370
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C810 #9 0.000 C31 #10 0.000 C32 #11 0.000 CL1 #12 0.000
O4 #13 0.000 C81 #14 0.000 N82 #15 0.000 O82 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.79651
Bond Stretching 1.34657
Angle Bending 12.63092
Out-of-Plane Bending -0.02066
Stretch-Bend 0.96315
Bond Torsion
Rotatable Bonds -1.51005
Ring Bonds -0.45699
Total Torsion -1.96705
Nonbonded
vdW Repulsion 41.44600
vdW Attraction -23.72527
Net vdW 17.72073
Electrostatic -6.87714
RMS gradient = 2.37E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 9 0 1.252 1.243 0.009 0.045 7.256
N1 #1 C810 #9 9 63 1 1.350 1.345 0.005 0.013 6.824
N2 #2 N3 #3 9 10 0 1.377 1.347 0.030 0.266 4.480
N3 #3 C4 #4 10 3 0 1.383 1.369 0.014 0.082 5.829
N3 #3 C31 #10 10 1 0 1.458 1.436 0.022 0.158 4.664
C4 #4 N5 #5 3 39 1 1.379 1.375 0.004 0.007 5.978
C4 #4 O4 #13 3 7 0 1.222 1.222 0.000 0.000 12.950
N5 #5 C6 #6 39 63 0 1.366 1.364 0.002 0.002 6.301
N5 #5 C810 #9 39 63 0 1.366 1.364 0.002 0.002 6.301
C6 #6 N7 #7 63 66 0 1.313 1.313 0.000 0.000 8.326
C6 #6 H5 #21 63 5 0 1.083 1.080 0.003 0.004 5.531
N7 #7 C8 #8 66 64 0 1.390 1.369 0.021 0.136 4.456
C8 #8 C810 #9 64 63 0 1.387 1.377 0.010 0.051 7.118
C8 #8 C81 #14 64 3 1 1.464 1.431 0.033 0.396 5.288
C31 #10 C32 #11 1 1 0 1.527 1.508 0.019 0.111 4.258
C31 #10 H1 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #10 H2 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C32 #11 CL1 #12 1 12 0 1.782 1.773 0.009 0.016 2.974
C32 #11 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C32 #11 H4 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C81 #14 N82 #15 3 10 0 1.369 1.369 0.000 0.000 5.829
C81 #14 O82 #16 3 7 0 1.227 1.222 0.005 0.026 12.950
N82 #15 H6 #22 10 28 0 1.010 1.015 -0.005 0.011 6.663
N82 #15 H7 #23 10 28 0 1.010 1.015 -0.005 0.011 6.663
TOTAL BOND STRAIN ENERGY = 1.3466
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C810 9 9 63 1 120.698 112.325 8.373 1.910 1.320
N1 N2 #2 N3 9 9 10 0 120.232 109.154 11.078 3.768 1.518
N2 N3 #3 C4 9 10 3 0 124.785 116.443 8.342 1.687 1.174
N2 N3 #3 C31 9 10 1 0 115.994 117.005 -1.011 0.026 1.132
C4 N3 #3 C31 3 10 1 0 119.202 119.600 -0.398 0.003 0.821
N3 C4 #4 N5 10 3 39 1 111.055 104.419 6.636 1.320 1.434
N3 C4 #4 O4 10 3 7 0 128.449 127.152 1.297 0.033 0.907
N5 C4 #4 O4 39 3 7 1 120.497 116.727 3.770 0.410 1.352
C4 N5 #5 C6 3 39 63 1 128.636 127.045 1.591 0.049 0.900
C4 N5 #5 C810 3 39 63 1 123.527 127.045 -3.518 0.250 0.900
C6 N5 #5 C810 63 39 63 0 107.837 109.599 -1.762 0.079 1.152
N5 C6 #6 N7 39 63 66 0 111.486 110.865 0.621 0.009 1.012
N5 C6 #6 H5 39 63 5 0 122.495 121.127 1.368 0.025 0.617
N7 C6 #6 H5 66 63 5 0 126.019 125.134 0.885 0.011 0.643
C6 N7 #7 C8 63 66 64 0 105.734 103.779 1.955 0.100 1.206
N7 C8 #8 C810 66 64 63 0 109.434 111.621 -2.187 0.110 1.038
N7 C8 #8 C81 66 64 3 1 122.700 121.821 0.879 0.016 0.949
C810 C8 #8 C81 63 64 3 1 127.866 124.890 2.976 0.157 0.828
N1 C810 #9 N5 9 63 39 1 119.700 121.741 -2.041 0.099 1.068
N1 C810 #9 C8 9 63 64 1 134.791 134.237 0.554 0.005 0.804
N5 C810 #9 C8 39 63 64 0 105.509 107.255 -1.746 0.055 0.813
N3 C31 #10 C32 10 1 1 0 113.495 109.960 3.535 0.281 1.050
N3 C31 #10 H1 10 1 5 0 107.458 107.646 -0.188 0.001 0.740
N3 C31 #10 H2 10 1 5 0 109.153 107.646 1.507 0.036 0.740
C32 C31 #10 H1 1 1 5 0 108.521 110.549 -2.028 0.058 0.636
C32 C31 #10 H2 1 1 5 0 110.844 110.549 0.295 0.001 0.636
H1 C31 #10 H2 5 1 5 0 107.117 108.836 -1.719 0.034 0.516
C31 C32 #11 CL1 1 1 12 0 111.641 108.679 2.962 0.199 1.056
C31 C32 #11 H3 1 1 5 0 110.095 110.549 -0.454 0.003 0.636
C31 C32 #11 H4 1 1 5 0 111.879 110.549 1.330 0.024 0.636
CL1 C32 #11 H3 12 1 5 0 107.208 108.162 -0.954 0.014 0.698
CL1 C32 #11 H4 12 1 5 0 107.478 108.162 -0.684 0.007 0.698
H3 C32 #11 H4 5 1 5 0 108.358 108.836 -0.478 0.003 0.516
C8 C81 #14 N82 64 3 10 1 116.535 113.233 3.302 0.256 1.098
C8 C81 #14 O82 64 3 7 1 123.970 124.133 -0.163 0.001 1.071
N82 C81 #14 O82 10 3 7 0 119.495 127.152 -7.657 1.228 0.907
C81 N82 #15 H6 3 10 28 0 117.205 120.277 -3.072 0.122 0.575
C81 N82 #15 H7 3 10 28 0 123.271 120.277 2.994 0.111 0.575
H6 N82 #15 H7 28 10 28 0 119.375 115.630 3.745 0.130 0.435
TOTAL ANGLE STRAIN ENERGY = 12.6309
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C810 9 9 63 2 120.698 8.373 0.009 0.059 0.300
C810 N1 #1 N2 63 9 9 2 120.698 8.373 0.005 0.033 0.300
N1 N2 #2 N3 9 9 10 0 120.232 11.078 0.009 0.078 0.300
N3 N2 #2 N1 10 9 9 0 120.232 11.078 0.030 0.247 0.300
N2 N3 #3 C4 9 10 3 0 124.785 8.342 0.030 0.186 0.300
C4 N3 #3 N2 3 10 9 0 124.785 8.342 0.014 0.089 0.300
N2 N3 #3 C31 9 10 1 0 115.994 -1.011 0.030 -0.023 0.300
C31 N3 #3 N2 1 10 9 0 115.994 -1.011 0.022 -0.017 0.300
C4 N3 #3 C31 3 10 1 0 119.202 -0.398 0.014 -0.005 0.340
C31 N3 #3 C4 1 10 3 0 119.202 -0.398 0.022 0.000 -0.021
N3 C4 #4 N5 10 3 39 2 111.055 6.636 0.014 0.071 0.300
N5 C4 #4 N3 39 3 10 2 111.055 6.636 0.004 0.020 0.300
N3 C4 #4 O4 10 3 7 0 128.449 1.297 0.014 0.016 0.353
O4 C4 #4 N3 7 3 10 0 128.449 1.297 0.000 0.001 0.771
N5 C4 #4 O4 39 3 7 2 120.497 3.770 0.004 0.012 0.300
O4 C4 #4 N5 7 3 39 2 120.497 3.770 0.000 0.001 0.300
C4 N5 #5 C6 3 39 63 1 128.636 1.591 0.004 0.005 0.300
C6 N5 #5 C4 63 39 3 1 128.636 1.591 0.002 0.003 0.300
C4 N5 #5 C810 3 39 63 1 123.527 -3.518 0.004 -0.011 0.300
C810 N5 #5 C4 63 39 3 1 123.527 -3.518 0.002 -0.006 0.300
C6 N5 #5 C810 63 39 63 0 107.837 -1.762 0.002 -0.004 0.469
C810 N5 #5 C6 63 39 63 0 107.837 -1.762 0.002 -0.004 0.469
N5 C6 #6 N7 39 63 66 0 111.486 0.621 0.002 0.001 0.436
N7 C6 #6 N5 66 63 39 0 111.486 0.621 0.000 0.000 0.525
N5 C6 #6 H5 39 63 5 0 122.495 1.368 0.002 0.005 0.654
H5 C6 #6 N5 5 63 39 0 122.495 1.368 0.003 0.000 0.009
N7 C6 #6 H5 66 63 5 0 126.019 0.885 0.000 0.000 0.464
H5 C6 #6 N7 5 63 66 0 126.019 0.885 0.003 0.001 0.110
C6 N7 #7 C8 63 66 64 0 105.734 1.955 0.000 0.000 0.213
C8 N7 #7 C6 64 66 63 0 105.734 1.955 0.021 -0.018 -0.173
N7 C8 #8 C810 66 64 63 0 109.434 -2.187 0.021 -0.009 0.078
C810 C8 #8 N7 63 64 66 0 109.434 -2.187 0.010 -0.009 0.171
N7 C8 #8 C81 66 64 3 1 122.700 0.879 0.021 0.014 0.300
C81 C8 #8 N7 3 64 66 1 122.700 0.879 0.033 0.022 0.300
C810 C8 #8 C81 63 64 3 1 127.866 2.976 0.010 0.023 0.300
C81 C8 #8 C810 3 64 63 1 127.866 2.976 0.033 0.075 0.300
N1 C810 #9 N5 9 63 39 1 119.700 -2.041 0.005 -0.008 0.300
N5 C810 #9 N1 39 63 9 1 119.700 -2.041 0.002 -0.003 0.300
N1 C810 #9 C8 9 63 64 1 134.791 0.554 0.005 0.002 0.300
C8 C810 #9 N1 64 63 9 1 134.791 0.554 0.010 0.004 0.300
N5 C810 #9 C8 39 63 64 0 105.509 -1.746 0.002 -0.004 0.422
C8 C810 #9 N5 64 63 39 0 105.509 -1.746 0.010 -0.018 0.409
N3 C31 #10 C32 10 1 1 0 113.495 3.535 0.022 0.066 0.338
C32 C31 #10 N3 1 1 10 0 113.495 3.535 0.019 0.032 0.187
N3 C31 #10 H1 10 1 5 0 107.458 -0.188 0.022 -0.003 0.261
H1 C31 #10 N3 5 1 10 0 107.458 -0.188 0.004 0.000 0.043
N3 C31 #10 H2 10 1 5 0 109.153 1.507 0.022 0.022 0.261
H2 C31 #10 N3 5 1 10 0 109.153 1.507 0.004 0.001 0.043
C32 C31 #10 H1 1 1 5 0 108.521 -2.028 0.019 -0.022 0.227
H1 C31 #10 C32 5 1 1 0 108.521 -2.028 0.004 -0.001 0.070
C32 C31 #10 H2 1 1 5 0 110.844 0.295 0.019 0.003 0.227
H2 C31 #10 C32 5 1 1 0 110.844 0.295 0.004 0.000 0.070
H1 C31 #10 H2 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
H2 C31 #10 H1 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
C31 C32 #11 CL1 1 1 12 0 111.641 2.962 0.019 0.025 0.176
CL1 C32 #11 C31 12 1 1 0 111.641 2.962 0.009 0.025 0.386
C31 C32 #11 H3 1 1 5 0 110.095 -0.454 0.019 -0.005 0.227
H3 C32 #11 C31 5 1 1 0 110.095 -0.454 0.001 0.000 0.070
C31 C32 #11 H4 1 1 5 0 111.879 1.330 0.019 0.015 0.227
H4 C32 #11 C31 5 1 1 0 111.879 1.330 0.001 0.000 0.070
CL1 C32 #11 H3 12 1 5 0 107.208 -0.954 0.009 -0.008 0.380
H3 C32 #11 CL1 5 1 12 0 107.208 -0.954 0.001 0.000 -0.018
CL1 C32 #11 H4 12 1 5 0 107.478 -0.684 0.009 -0.006 0.380
H4 C32 #11 CL1 5 1 12 0 107.478 -0.684 0.001 0.000 -0.018
H3 C32 #11 H4 5 1 5 0 108.358 -0.478 0.001 0.000 0.115
H4 C32 #11 H3 5 1 5 0 108.358 -0.478 0.001 0.000 0.115
C8 C81 #14 N82 64 3 10 2 116.535 3.302 0.033 0.083 0.300
N82 C81 #14 C8 10 3 64 2 116.535 3.302 0.000 0.000 0.300
C8 C81 #14 O82 64 3 7 2 123.970 -0.163 0.033 -0.004 0.300
O82 C81 #14 C8 7 3 64 2 123.970 -0.163 0.005 -0.001 0.300
N82 C81 #14 O82 10 3 7 0 119.495 -7.657 0.000 -0.001 0.353
O82 C81 #14 N82 7 3 10 0 119.495 -7.657 0.005 -0.078 0.771
C81 N82 #15 H6 3 10 28 0 117.205 -3.072 0.000 0.000 0.137
H6 N82 #15 C81 28 10 3 0 117.205 -3.072 -0.005 0.002 0.066
C81 N82 #15 H7 3 10 28 0 123.271 2.994 0.000 0.000 0.137
H7 N82 #15 C81 28 10 3 0 123.271 2.994 -0.005 -0.002 0.066
H6 N82 #15 H7 28 10 28 0 119.375 3.745 -0.005 -0.004 0.081
H7 N82 #15 H6 28 10 28 0 119.375 3.745 -0.005 -0.004 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9631
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N3 C4 C31 #10 9 10 3 1 -1.431 -0.001 -0.020
N2 N3 C31 C4 #4 9 10 1 3 1.308 -0.001 -0.020
C4 N3 C31 N2 #2 3 10 1 9 -1.346 -0.001 -0.020
N3 C4 N5 O4 #13 10 3 39 7 -0.093 0.000 0.113
N3 C4 O4 N5 #5 10 3 7 39 0.111 0.000 0.113
N5 C4 O4 N3 #3 39 3 7 10 -0.101 0.000 0.113
C4 N5 C6 C810 #9 3 39 63 63 0.000 0.000 0.020
C4 N5 C810 C6 #6 3 39 63 63 0.000 0.000 0.020
C6 N5 C810 C4 #4 63 39 63 3 0.000 0.000 0.020
N5 C6 N7 H5 #21 39 63 66 5 0.000 0.000 0.068
N5 C6 H5 N7 #7 39 63 5 66 0.000 0.000 0.068
N7 C6 H5 N5 #5 66 63 5 39 0.000 0.000 0.068
N7 C8 C810 C81 #14 66 64 63 3 0.000 0.000 0.040
N7 C8 C81 C810 #9 66 64 3 63 0.000 0.000 0.040
C810 C8 C81 N7 #7 63 64 3 66 0.000 0.000 0.040
N1 C810 N5 C8 #8 9 63 39 64 0.000 0.000 0.050
N1 C810 C8 N5 #5 9 63 64 39 0.000 0.000 0.050
N5 C810 C8 N1 #1 39 63 64 9 0.000 0.000 0.050
C8 C81 N82 O82 #16 64 3 10 7 -0.116 0.000 0.116
C8 C81 O82 N82 #15 64 3 7 10 0.125 0.000 0.116
N82 C81 O82 C8 #8 10 3 7 64 -0.119 0.000 0.116
C81 N82 H6 H7 #23 3 10 28 28 3.733 -0.006 -0.019
C81 N82 H7 H6 #22 3 10 28 28 -3.972 -0.007 -0.019
H6 N82 H7 C81 #14 28 10 28 3 3.810 -0.006 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0207
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 9 9 10 3 0 0.772 0.001 0.000 6.000 0.000
N1 N2 #2 N3 #3 C31 9 9 10 1 0 179.180 0.001 0.000 6.000 0.000
N1 C810 #9 N5 #5 C4 9 63 39 3 0 0.033 0.000 0.000 4.000 0.000
N1 C810 #9 N5 #5 C6 9 63 39 63 0 -179.952 0.000 0.000 4.000 0.000
N1 C810 #9 C8 #8 N7 9 63 64 66 0 -179.951 0.000 0.000 7.000 0.000
N1 C810 #9 C8 #8 C81 9 63 64 3 0 0.021 0.000 0.000 7.000 0.000
N2 N1 #1 C810 #9 N5 9 9 63 39 1 -0.036 0.000 0.000 1.800 0.000
N2 N1 #1 C810 #9 C8 9 9 63 64 1 -179.983 0.000 0.000 1.800 0.000
N2 N3 #3 C4 #4 N5 9 10 3 39 2 -0.714 0.001 0.000 6.000 0.000
N2 N3 #3 C4 #4 O4 9 10 3 7 0 179.167 0.001 0.000 6.000 0.000
N2 N3 #3 C31 #10 C32 9 10 1 1 0 -104.641 0.254 0.000 0.000 0.300
N2 N3 #3 C31 #10 H1 9 10 1 5 0 135.372 0.254 0.000 0.000 0.300
N2 N3 #3 C31 #10 H2 9 10 1 5 0 19.533 0.228 0.000 0.000 0.300
N3 N2 #2 N1 #1 C810 10 9 9 63 0 -0.339 0.000 0.000 12.000 0.000
N3 C4 #4 N5 #5 C6 10 3 39 63 1 -179.701 0.000 0.000 5.500 0.000
N3 C4 #4 N5 #5 C810 10 3 39 63 1 0.317 0.000 0.000 5.500 0.000
N3 C31 #10 C32 #11 CL1 10 1 1 12 0 66.033 0.007 0.000 0.000 0.300
N3 C31 #10 C32 #11 H3 10 1 1 5 0 -175.017 0.007 0.000 0.000 0.427
N3 C31 #10 C32 #11 H4 10 1 1 5 0 -54.466 0.009 0.000 0.000 0.427
C4 N3 #3 C31 #10 C32 3 10 1 1 0 73.861 0.104 -1.027 0.694 0.948
C4 N3 #3 C31 #10 H1 3 10 1 5 0 -46.126 -1.066 -2.099 1.363 0.021
C4 N3 #3 C31 #10 H2 3 10 1 5 0 -161.965 0.083 -2.099 1.363 0.021
C4 N5 #5 C6 #6 N7 3 39 63 66 0 179.897 0.000 0.000 4.000 0.000
C4 N5 #5 C6 #6 H5 3 39 63 5 0 -0.050 0.000 0.000 4.000 0.000
C4 N5 #5 C810 #9 C8 3 39 63 64 0 179.994 0.000 0.000 4.000 0.000
N5 C4 #4 N3 #3 C31 39 3 10 1 2 -179.075 0.002 0.000 6.000 0.000
N5 C6 #6 N7 #7 C8 39 63 66 64 0 0.175 0.000 0.000 7.000 0.000
N5 C810 #9 C8 #8 N7 39 63 64 66 0 0.097 0.000 0.000 7.000 0.000
N5 C810 #9 C8 #8 C81 39 63 64 3 0 -179.931 0.000 0.000 7.000 0.000
C6 N5 #5 C4 #4 O4 63 39 3 7 1 0.407 0.000 0.000 5.500 0.000
C6 N5 #5 C810 #9 C8 63 39 63 64 0 0.009 0.000 0.000 4.000 0.000
C6 N7 #7 C8 #8 C810 63 66 64 63 0 -0.167 0.000 0.000 7.000 0.000
C6 N7 #7 C8 #8 C81 63 66 64 3 0 179.859 0.000 0.000 7.000 0.000
N7 C6 #6 N5 #5 C810 66 63 39 63 0 -0.119 0.000 0.000 4.000 0.000
N7 C8 #8 C81 #14 N82 66 64 3 10 1 -178.655 0.001 0.000 2.500 0.000
N7 C8 #8 C81 #14 O82 66 64 3 7 1 1.205 0.001 0.000 2.500 0.000
C8 N7 #7 C6 #6 H5 64 66 63 5 0 -179.881 0.000 0.000 7.000 0.000
C8 C81 #14 N82 #15 H6 64 3 10 28 2 178.138 0.006 0.000 6.000 0.000
C8 C81 #14 N82 #15 H7 64 3 10 28 2 2.605 0.012 0.000 6.000 0.000
C810 N5 #5 C4 #4 O4 63 39 3 7 1 -179.575 0.000 0.000 5.500 0.000
C810 N5 #5 C6 #6 H5 63 39 63 5 0 179.934 0.000 0.000 4.000 0.000
C810 C8 #8 C81 #14 N82 63 64 3 10 1 1.376 0.001 0.000 2.500 0.000
C810 C8 #8 C81 #14 O82 63 64 3 7 1 -178.764 0.001 0.000 2.500 0.000
C31 N3 #3 C4 #4 O4 1 10 3 7 0 0.807 -0.465 -0.319 6.294 -0.147
CL1 C32 #11 C31 #10 H1 12 1 1 5 0 -174.586 0.004 0.678 -0.602 0.398
CL1 C32 #11 C31 #10 H2 12 1 1 5 0 -57.219 0.099 0.678 -0.602 0.398
O82 C81 #14 N82 #15 H6 7 3 10 28 0 -1.728 0.986 1.435 4.975 -0.454
O82 C81 #14 N82 #15 H7 7 3 10 28 0 -177.261 0.010 1.435 4.975 -0.454
H1 C31 #10 C32 #11 H3 5 1 1 5 0 -55.635 -0.718 0.284 -1.386 0.314
H1 C31 #10 C32 #11 H4 5 1 1 5 0 64.916 -0.930 0.284 -1.386 0.314
H2 C31 #10 C32 #11 H3 5 1 1 5 0 61.732 -0.865 0.284 -1.386 0.314
H2 C31 #10 C32 #11 H4 5 1 1 5 0 -177.717 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.9670
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.334 17.721 41.446 -23.725 -6.877 -1.510
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.797 1.819 2.987 -1.168 -7.044 3.892 0.069
N5 #5 N2 #2 2.669 3.138 4.766 -1.627 -1.671 3.892 0.071
C6 #6 N1 #1 3.484 0.048 0.382 -0.334 -0.324 4.015 0.066
C6 #6 N2 #2 4.007 -0.066 0.068 -0.134 -0.185 4.015 0.066
C6 #6 N3 #3 3.607 0.000 0.291 -0.291 -0.741 4.055 0.068
N7 #7 N1 #1 3.605 -0.069 0.103 -0.172 4.854 3.709 0.071
N7 #7 C4 #4 3.553 -0.048 0.168 -0.215 -24.972 3.823 0.067
C8 #8 N2 #2 3.613 -0.016 0.248 -0.264 -0.595 4.015 0.066
C8 #8 N3 #3 3.992 -0.068 0.083 -0.150 -3.458 4.055 0.068
C8 #8 C4 #4 3.525 0.068 0.423 -0.355 6.286 4.095 0.067
C810 #9 N3 #3 2.635 5.043 7.221 -2.178 0.708 4.055 0.068
C31 #10 N1 #1 3.568 -0.044 0.191 -0.234 -2.603 3.867 0.069
C31 #10 N5 #5 3.642 -0.041 0.201 -0.242 5.957 3.961 0.070
C31 #10 C810 #9 4.090 -0.066 0.064 -0.130 -0.616 4.075 0.067
C32 #11 N1 #1 4.471 -0.043 0.010 -0.053 -2.684 3.867 0.069
C32 #11 N2 #2 3.391 0.026 0.352 -0.326 -1.301 3.867 0.069
C32 #11 C4 #4 3.162 0.418 1.003 -0.585 14.369 3.961 0.068
C32 #11 N5 #5 4.360 -0.054 0.020 -0.074 6.424 3.961 0.070
CL1 #12 N1 #1 4.413 -0.100 0.033 -0.133 2.719 3.952 0.137
CL1 #12 N2 #2 3.484 0.031 0.654 -0.624 1.689 3.952 0.137
CL1 #12 N3 #3 3.222 0.719 1.846 -1.127 6.580 3.995 0.139
CL1 #12 C4 #4 4.073 -0.136 0.122 -0.258 -14.924 4.038 0.136
CL1 #12 N5 #5 4.910 -0.067 0.011 -0.078 -5.712 4.038 0.141
O4 #13 N1 #1 4.018 -0.056 0.021 -0.077 5.862 3.655 0.072
O4 #13 N2 #2 3.597 -0.071 0.088 -0.159 2.414 3.655 0.072
O4 #13 C6 #6 2.852 1.368 2.313 -0.945 -1.785 3.916 0.061
O4 #13 N7 #7 4.124 -0.045 0.011 -0.056 25.634 3.559 0.074
O4 #13 C8 #8 4.438 -0.042 0.012 -0.053 -5.955 3.916 0.061
O4 #13 C810 #9 3.520 -0.014 0.230 -0.244 1.018 3.916 0.061
O4 #13 C31 #10 2.872 0.769 1.515 -0.745 -14.579 3.747 0.067
O4 #13 C32 #11 3.291 0.022 0.332 -0.310 -16.431 3.747 0.067
O4 #13 CL1 #12 4.531 -0.072 0.015 -0.087 11.984 3.845 0.128
C81 #14 N1 #1 3.243 0.182 0.634 -0.451 -6.823 3.892 0.069
C81 #14 N2 #2 4.480 -0.044 0.011 -0.055 -3.254 3.892 0.069
C81 #14 N5 #5 3.625 -0.031 0.228 -0.259 14.275 3.984 0.070
C81 #14 C6 #6 3.559 0.044 0.377 -0.333 1.803 4.095 0.067
N82 #15 N1 #1 3.009 0.603 1.304 -0.701 10.943 3.841 0.072
N82 #15 N2 #2 4.234 -0.056 0.020 -0.076 3.845 3.841 0.072
N82 #15 N5 #5 4.241 -0.061 0.028 -0.089 -18.215 3.938 0.072
N82 #15 C6 #6 4.552 -0.049 0.015 -0.064 -2.107 4.055 0.068
N82 #15 N7 #7 3.705 -0.070 0.087 -0.157 29.997 3.767 0.070
N82 #15 C810 #9 2.930 1.677 2.786 -1.109 1.711 4.055 0.068
O82 #16 C6 #6 4.164 -0.054 0.028 -0.081 -1.640 3.916 0.061
O82 #16 N7 #7 2.905 0.303 0.853 -0.551 27.156 3.559 0.074
O82 #16 C810 #9 3.670 -0.048 0.138 -0.186 0.977 3.916 0.061
H1 #17 N2 #2 3.191 -0.016 0.095 -0.112 0.000 3.489 0.031
H1 #17 C4 #4 2.620 0.696 1.150 -0.455 0.000 3.633 0.027
H1 #17 N5 #5 3.915 -0.024 0.011 -0.035 0.000 3.633 0.028
H1 #17 CL1 #12 3.697 -0.053 0.055 -0.108 0.000 3.713 0.053
H1 #17 O4 #13 2.672 0.155 0.429 -0.274 0.000 3.280 0.036
H2 #18 N1 #1 3.705 -0.028 0.014 -0.042 0.000 3.489 0.031
H2 #18 N2 #2 2.460 1.019 1.614 -0.596 0.000 3.489 0.031
H2 #18 C4 #4 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027
H2 #18 CL1 #12 2.930 0.392 0.881 -0.488 0.000 3.713 0.053
H3 #19 N3 #3 3.428 -0.028 0.048 -0.076 0.000 3.563 0.030
H3 #19 H1 #17 2.450 0.072 0.222 -0.151 0.000 2.970 0.022
H3 #19 H2 #18 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H4 #20 N3 #3 2.752 0.309 0.626 -0.317 0.000 3.563 0.030
H4 #20 C4 #4 2.916 0.155 0.384 -0.229 0.000 3.633 0.027
H4 #20 O4 #13 2.742 0.089 0.321 -0.232 0.000 3.280 0.036
H4 #20 H1 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H4 #20 H2 #18 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022
H5 #21 C4 #4 2.814 0.274 0.561 -0.288 8.336 3.633 0.027
H5 #21 C8 #8 3.212 0.043 0.188 -0.145 1.617 3.793 0.025
H5 #21 C810 #9 3.241 0.033 0.169 -0.137 -0.291 3.793 0.025
H5 #21 O4 #13 2.709 0.117 0.367 -0.251 -10.290 3.280 0.036
H6 #22 C8 #8 3.325 -0.031 0.042 -0.073 3.856 3.403 0.031
H6 #22 O82 #16 2.441 -0.019 0.019 -0.038 -21.083 2.443 0.019
H7 #23 N1 #1 2.275 0.001 0.077 -0.076 -6.660 2.561 0.018
H7 #23 C8 #8 2.620 0.341 0.683 -0.341 4.874 3.403 0.031
H7 #23 C810 #9 2.621 0.340 0.680 -0.341 -1.178 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEPKEO
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 8
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S10 #1 15 C101 #2 37 N1 #3 38 C2 #4 37
C3 #5 37 N4 #6 38 C41 #7 37 O5 #8 6
C51 #9 37 C6 #10 37 C7 #11 37 C8 #12 37
N9 #13 38 C91 #14 37 H2 #15 5 H3 #16 5
H6 #17 5 H7 #18 5 H8 #19 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S10 #1 S C101 #2 CB N1 #3 NPYD C2 #4 CB
C3 #5 CB N4 #6 NPYD C41 #7 CB O5 #8 OC=C
C51 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB
N9 #13 NPYD C91 #14 CB H2 #15 HC H3 #16 HC
H6 #17 HC H7 #18 HC H8 #19 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S10 #1 -0.203 C101 #2 0.411 N1 #3 -0.620 C2 #4 0.160
C3 #5 0.160 N4 #6 -0.620 C41 #7 0.393 O5 #8 -0.165
C51 #9 0.083 C6 #10 -0.150 C7 #11 -0.150 C8 #12 0.160
N9 #13 -0.620 C91 #14 0.411 H2 #15 0.150 H3 #16 0.150
H6 #17 0.150 H7 #18 0.150 H8 #19 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S10 #1 0.000 C101 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 N4 #6 0.000 C41 #7 0.000 O5 #8 0.000
C51 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
N9 #13 0.000 C91 #14 0.000 H2 #15 0.000 H3 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 96.11090
Bond Stretching 1.87311
Angle Bending 11.13838
Out-of-Plane Bending 0.00000
Stretch-Bend 0.54147
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 51.72894
vdW Attraction -22.32011
Net vdW 29.40882
Electrostatic 53.14911
RMS gradient = 1.34E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S10 #1 C101 #2 15 37 0 1.762 1.765 -0.003 0.002 3.565
S10 #1 C91 #14 15 37 0 1.765 1.765 0.000 0.000 3.565
C101 #2 N1 #3 37 38 0 1.362 1.333 0.029 0.328 5.737
C101 #2 C41 #7 37 37 0 1.394 1.374 0.020 0.150 5.573
N1 #3 C2 #4 38 37 0 1.350 1.333 0.017 0.119 5.737
C2 #4 C3 #5 37 37 0 1.380 1.374 0.006 0.015 5.573
C2 #4 H2 #15 37 5 0 1.084 1.084 0.000 0.000 5.306
C3 #5 N4 #6 37 38 0 1.350 1.333 0.017 0.120 5.737
C3 #5 H3 #16 37 5 0 1.084 1.084 0.000 0.000 5.306
N4 #6 C41 #7 38 37 0 1.361 1.333 0.028 0.297 5.737
C41 #7 O5 #8 37 6 0 1.369 1.376 -0.007 0.022 5.614
O5 #8 C51 #9 6 37 0 1.367 1.376 -0.009 0.033 5.614
C51 #9 C6 #10 37 37 0 1.398 1.374 0.024 0.213 5.573
C51 #9 C91 #14 37 37 0 1.389 1.374 0.015 0.084 5.573
C6 #10 C7 #11 37 37 0 1.390 1.374 0.016 0.100 5.573
C6 #10 H6 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #11 C8 #12 37 37 0 1.381 1.374 0.007 0.022 5.573
C7 #11 H7 #18 37 5 0 1.084 1.084 0.000 0.000 5.306
C8 #12 N9 #13 37 38 0 1.350 1.333 0.017 0.113 5.737
C8 #12 H8 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
N9 #13 C91 #14 38 37 0 1.358 1.333 0.025 0.248 5.737
TOTAL BOND STRAIN ENERGY = 1.8731
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C101 S10 #1 C91 37 15 37 0 100.392 98.802 1.590 0.071 1.295
S10 C101 #2 N1 15 37 38 0 115.184 119.421 -4.237 0.416 1.027
S10 C101 #2 C41 15 37 37 0 123.501 121.037 2.464 0.099 0.755
N1 C101 #2 C41 38 37 37 0 121.315 126.139 -4.824 0.314 0.596
C101 N1 #3 C2 37 38 37 0 116.372 115.406 0.966 0.022 1.085
N1 C2 #4 C3 38 37 37 0 122.161 126.139 -3.978 0.212 0.596
N1 C2 #4 H2 38 37 5 0 116.097 115.588 0.509 0.004 0.693
C3 C2 #4 H2 37 37 5 0 121.742 120.571 1.171 0.017 0.563
C2 C3 #5 N4 37 37 38 0 122.189 126.139 -3.950 0.210 0.596
C2 C3 #5 H3 37 37 5 0 121.680 120.571 1.109 0.015 0.563
N4 C3 #5 H3 38 37 5 0 116.132 115.588 0.544 0.004 0.693
C3 N4 #6 C41 37 38 37 0 116.174 115.406 0.768 0.014 1.085
C101 C41 #7 N4 37 37 38 0 121.790 126.139 -4.349 0.255 0.596
C101 C41 #7 O5 37 37 6 0 125.592 116.495 9.097 1.645 0.968
N4 C41 #7 O5 38 37 6 0 112.618 115.886 -3.268 0.317 1.324
C41 O5 #8 C51 37 6 37 0 121.095 108.967 12.128 4.315 1.462
O5 C51 #9 C6 6 37 37 0 114.981 116.495 -1.514 0.049 0.968
O5 C51 #9 C91 6 37 37 0 126.847 116.495 10.352 2.110 0.968
C6 C51 #9 C91 37 37 37 0 118.172 119.977 -1.805 0.048 0.669
C51 C6 #10 C7 37 37 37 0 119.990 119.977 0.013 0.000 0.669
C51 C6 #10 H6 37 37 5 0 120.071 120.571 -0.500 0.003 0.563
C7 C6 #10 H6 37 37 5 0 119.939 120.571 -0.632 0.005 0.563
C6 C7 #11 C8 37 37 37 0 117.922 119.977 -2.055 0.063 0.669
C6 C7 #11 H7 37 37 5 0 121.204 120.571 0.633 0.005 0.563
C8 C7 #11 H7 37 37 5 0 120.874 120.571 0.303 0.001 0.563
C7 C8 #12 N9 37 37 38 0 123.538 126.139 -2.601 0.090 0.596
C7 C8 #12 H8 37 37 5 0 121.212 120.571 0.641 0.005 0.563
N9 C8 #12 H8 38 37 5 0 115.250 115.588 -0.338 0.002 0.693
C8 N9 #13 C91 37 38 37 0 117.857 115.406 2.451 0.140 1.085
S10 C91 #14 C51 15 37 37 0 122.574 121.037 1.537 0.039 0.755
S10 C91 #14 N9 15 37 38 0 114.905 119.421 -4.516 0.474 1.027
C51 C91 #14 N9 37 37 38 0 122.521 126.139 -3.618 0.175 0.596
TOTAL ANGLE STRAIN ENERGY = 11.1384
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C101 S10 #1 C91 37 15 37 0 100.392 1.590 -0.003 -0.003 0.300
C91 S10 #1 C101 37 15 37 0 100.392 1.590 0.000 0.000 0.300
S10 C101 #2 N1 15 37 38 0 115.184 -4.237 -0.003 0.014 0.500
N1 C101 #2 S10 38 37 15 0 115.184 -4.237 0.029 -0.093 0.300
S10 C101 #2 C41 15 37 37 0 123.501 2.464 -0.003 -0.010 0.650
C41 C101 #2 S10 37 37 15 0 123.501 2.464 0.020 0.032 0.259
N1 C101 #2 C41 38 37 37 0 121.315 -4.824 0.029 0.164 -0.466
C41 C101 #2 N1 37 37 38 0 121.315 -4.824 0.020 0.101 -0.424
C101 N1 #3 C2 37 38 37 0 116.372 0.966 0.029 -0.024 -0.342
C2 N1 #3 C101 37 38 37 0 116.372 0.966 0.017 -0.014 -0.342
N1 C2 #4 C3 38 37 37 0 122.161 -3.978 0.017 0.081 -0.466
C3 C2 #4 N1 37 37 38 0 122.161 -3.978 0.006 0.026 -0.424
N1 C2 #4 H2 38 37 5 0 116.097 0.509 0.017 0.009 0.389
H2 C2 #4 N1 5 37 38 0 116.097 0.509 0.000 0.000 0.267
C3 C2 #4 H2 37 37 5 0 121.742 1.171 0.006 0.005 0.250
H2 C2 #4 C3 5 37 37 0 121.742 1.171 0.000 0.000 0.279
C2 C3 #5 N4 37 37 38 0 122.189 -3.950 0.006 0.026 -0.424
N4 C3 #5 C2 38 37 37 0 122.189 -3.950 0.017 0.080 -0.466
C2 C3 #5 H3 37 37 5 0 121.680 1.109 0.006 0.004 0.250
H3 C3 #5 C2 5 37 37 0 121.680 1.109 0.000 0.000 0.279
N4 C3 #5 H3 38 37 5 0 116.132 0.544 0.017 0.009 0.389
H3 C3 #5 N4 5 37 38 0 116.132 0.544 0.000 0.000 0.267
C3 N4 #6 C41 37 38 37 0 116.174 0.768 0.017 -0.011 -0.342
C41 N4 #6 C3 37 38 37 0 116.174 0.768 0.028 -0.018 -0.342
C101 C41 #7 N4 37 37 38 0 121.790 -4.349 0.020 0.091 -0.424
N4 C41 #7 C101 38 37 37 0 121.790 -4.349 0.028 0.140 -0.466
C101 C41 #7 O5 37 37 6 0 125.592 9.097 0.020 0.153 0.339
O5 C41 #7 C101 6 37 37 0 125.592 9.097 -0.007 -0.139 0.830
N4 C41 #7 O5 38 37 6 0 112.618 -3.268 0.028 -0.068 0.300
O5 C41 #7 N4 6 37 38 0 112.618 -3.268 -0.007 0.018 0.300
C41 O5 #8 C51 37 6 37 0 121.095 12.128 -0.007 -0.067 0.300
C51 O5 #8 C41 37 6 37 0 121.095 12.128 -0.009 -0.082 0.300
O5 C51 #9 C6 6 37 37 0 114.981 -1.514 -0.009 0.028 0.830
C6 C51 #9 O5 37 37 6 0 114.981 -1.514 0.024 -0.030 0.339
O5 C51 #9 C91 6 37 37 0 126.847 10.352 -0.009 -0.194 0.830
C91 C51 #9 O5 37 37 6 0 126.847 10.352 0.015 0.130 0.339
C6 C51 #9 C91 37 37 37 0 118.172 -1.805 0.024 0.044 -0.411
C91 C51 #9 C6 37 37 37 0 118.172 -1.805 0.015 0.027 -0.411
C51 C6 #10 C7 37 37 37 0 119.990 0.013 0.024 0.000 -0.411
C7 C6 #10 C51 37 37 37 0 119.990 0.013 0.016 0.000 -0.411
C51 C6 #10 H6 37 37 5 0 120.071 -0.500 0.024 -0.007 0.250
H6 C6 #10 C51 5 37 37 0 120.071 -0.500 0.003 -0.001 0.279
C7 C6 #10 H6 37 37 5 0 119.939 -0.632 0.016 -0.006 0.250
H6 C6 #10 C7 5 37 37 0 119.939 -0.632 0.003 -0.002 0.279
C6 C7 #11 C8 37 37 37 0 117.922 -2.055 0.016 0.034 -0.411
C8 C7 #11 C6 37 37 37 0 117.922 -2.055 0.007 0.016 -0.411
C6 C7 #11 H7 37 37 5 0 121.204 0.633 0.016 0.006 0.250
H7 C7 #11 C6 5 37 37 0 121.204 0.633 0.000 0.000 0.279
C8 C7 #11 H7 37 37 5 0 120.874 0.303 0.007 0.001 0.250
H7 C7 #11 C8 5 37 37 0 120.874 0.303 0.000 0.000 0.279
C7 C8 #12 N9 37 37 38 0 123.538 -2.601 0.007 0.021 -0.424
N9 C8 #12 C7 38 37 37 0 123.538 -2.601 0.017 0.051 -0.466
C7 C8 #12 H8 37 37 5 0 121.212 0.641 0.007 0.003 0.250
H8 C8 #12 C7 5 37 37 0 121.212 0.641 0.003 0.001 0.279
N9 C8 #12 H8 38 37 5 0 115.250 -0.338 0.017 -0.006 0.389
H8 C8 #12 N9 5 37 38 0 115.250 -0.338 0.003 -0.001 0.267
C8 N9 #13 C91 37 38 37 0 117.857 2.451 0.017 -0.035 -0.342
C91 N9 #13 C8 37 38 37 0 117.857 2.451 0.025 -0.053 -0.342
S10 C91 #14 C51 15 37 37 0 122.574 1.537 0.000 0.000 0.650
C51 C91 #14 S10 37 37 15 0 122.574 1.537 0.015 0.015 0.259
S10 C91 #14 N9 15 37 38 0 114.905 -4.516 0.000 0.000 0.500
N9 C91 #14 S10 38 37 15 0 114.905 -4.516 0.025 -0.086 0.300
C51 C91 #14 N9 37 37 38 0 122.521 -3.618 0.015 0.057 -0.424
N9 C91 #14 C51 38 37 37 0 122.521 -3.618 0.025 0.106 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5415
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S10 C101 N1 C41 #7 15 37 38 37 0.000 0.000 0.035
S10 C101 C41 N1 #3 15 37 37 38 0.000 0.000 0.035
N1 C101 C41 S10 #1 38 37 37 15 0.000 0.000 0.035
N1 C2 C3 H2 #15 38 37 37 5 0.000 0.000 0.046
N1 C2 H2 C3 #5 38 37 5 37 0.000 0.000 0.046
C3 C2 H2 N1 #3 37 37 5 38 0.000 0.000 0.046
C2 C3 N4 H3 #16 37 37 38 5 0.000 0.000 0.046
C2 C3 H3 N4 #6 37 37 5 38 0.000 0.000 0.046
N4 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046
C101 C41 N4 O5 #8 37 37 38 6 0.000 0.000 0.035
C101 C41 O5 N4 #6 37 37 6 38 0.000 0.000 0.035
N4 C41 O5 C101 #2 38 37 6 37 0.000 0.000 0.035
O5 C51 C6 C91 #14 6 37 37 37 0.000 0.000 0.048
O5 C51 C91 C6 #10 6 37 37 37 0.000 0.000 0.048
C6 C51 C91 O5 #8 37 37 37 6 0.000 0.000 0.048
C51 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015
C51 C6 H6 C7 #11 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C51 #9 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #12 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #10 37 37 5 37 0.000 0.000 0.015
C7 C8 N9 H8 #19 37 37 38 5 0.000 0.000 0.046
C7 C8 H8 N9 #13 37 37 5 38 0.000 0.000 0.046
N9 C8 H8 C7 #11 38 37 5 37 0.000 0.000 0.046
S10 C91 C51 N9 #13 15 37 37 38 0.000 0.000 0.035
S10 C91 N9 C51 #9 15 37 38 37 0.000 0.000 0.035
C51 C91 N9 S10 #1 37 37 38 15 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S10 C101 #2 N1 #3 C2 15 37 38 37 0 -179.999 0.000 0.000 7.000 0.000
S10 C101 #2 C41 #7 N4 15 37 37 38 0 179.999 0.000 0.000 7.000 0.000
S10 C101 #2 C41 #7 O5 15 37 37 6 0 0.006 0.000 0.000 7.000 0.000
S10 C91 #14 C51 #9 O5 15 37 37 6 0 -0.003 0.000 0.000 7.000 0.000
S10 C91 #14 C51 #9 C6 15 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
S10 C91 #14 N9 #13 C8 15 37 38 37 0 -180.000 0.000 0.000 7.000 0.000
C101 S10 #1 C91 #14 C51 37 15 37 37 0 0.001 0.000 0.000 1.300 0.000
C101 S10 #1 C91 #14 N9 37 15 37 38 0 -179.998 0.000 0.000 1.300 0.000
C101 N1 #3 C2 #4 C3 37 38 37 37 0 -0.003 0.000 0.000 7.000 0.000
C101 N1 #3 C2 #4 H2 37 38 37 5 0 179.998 0.000 0.000 7.000 0.000
C101 C41 #7 N4 #6 C3 37 37 38 37 0 0.003 0.000 0.000 7.000 0.000
C101 C41 #7 O5 #8 C51 37 37 6 37 0 -0.007 0.000 0.000 3.200 0.000
N1 C101 #2 S10 #1 C91 38 37 15 37 0 -179.997 0.000 0.000 1.300 0.000
N1 C101 #2 C41 #7 N4 38 37 37 38 0 -0.007 0.000 0.000 7.000 0.000
N1 C101 #2 C41 #7 O5 38 37 37 6 0 179.999 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 N4 38 37 37 38 0 -0.001 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C2 N1 #3 C101 #2 C41 37 38 37 37 0 0.007 0.000 0.000 7.000 0.000
C2 C3 #5 N4 #6 C41 37 37 38 37 0 0.001 0.000 0.000 7.000 0.000
C3 N4 #6 C41 #7 O5 37 38 37 6 0 179.997 0.000 0.000 7.000 0.000
N4 C3 #5 C2 #4 H2 38 37 37 5 0 179.998 0.000 0.000 7.000 0.000
N4 C41 #7 O5 #8 C51 38 37 6 37 0 179.999 0.000 0.000 3.200 0.000
C41 C101 #2 S10 #1 C91 37 37 15 37 0 -0.003 0.000 0.000 1.300 0.000
C41 N4 #6 C3 #5 H3 37 38 37 5 0 179.997 0.000 0.000 7.000 0.000
C41 O5 #8 C51 #9 C6 37 6 37 37 0 -179.998 0.000 0.000 3.200 0.000
C41 O5 #8 C51 #9 C91 37 6 37 37 0 0.006 0.000 0.000 3.200 0.000
O5 C51 #9 C6 #10 C7 6 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
O5 C51 #9 C6 #10 H6 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000
O5 C51 #9 C91 #14 N9 6 37 37 38 0 179.996 0.000 0.000 7.000 0.000
C51 C6 #10 C7 #11 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C51 C6 #10 C7 #11 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C51 C91 #14 N9 #13 C8 37 37 38 37 0 0.001 0.000 0.000 7.000 0.000
C6 C51 #9 C91 #14 N9 37 37 37 38 0 -0.001 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 N9 37 37 37 38 0 -0.001 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H8 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C7 C6 #10 C51 #9 C91 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C7 C8 #12 N9 #13 C91 37 37 38 37 0 -0.001 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
N9 C8 #12 C7 #11 H7 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C91 C51 #9 C6 #10 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C91 N9 #13 C8 #12 H8 37 38 37 5 0 179.997 0.000 0.000 7.000 0.000
H2 C2 #4 C3 #5 H3 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H6 C6 #10 C7 #11 H7 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
82.558 29.409 51.729 -22.320 53.149 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S10 #1 3.901 -0.060 0.433 -0.494 -2.047 4.286 0.134
C3 #5 S10 #1 4.452 -0.127 0.082 -0.208 -2.396 4.286 0.134
C3 #5 C101 #2 2.691 5.649 8.004 -2.355 5.983 4.193 0.068
N4 #6 S10 #1 4.050 -0.123 0.149 -0.272 7.645 4.110 0.123
N4 #6 N1 #3 2.818 1.037 1.931 -0.894 33.377 3.735 0.072
C41 #7 C2 #4 2.686 5.730 8.109 -2.379 5.716 4.193 0.068
O5 #8 S10 #1 3.183 0.955 2.079 -1.125 2.580 4.057 0.117
O5 #8 N1 #3 3.685 -0.073 0.065 -0.138 6.821 3.652 0.073
O5 #8 C2 #4 4.052 -0.061 0.043 -0.104 -2.137 3.936 0.063
O5 #8 C3 #5 3.506 -0.002 0.264 -0.266 -1.849 3.936 0.063
C51 #9 C101 #2 2.886 2.868 4.379 -1.510 2.880 4.193 0.068
C51 #9 N1 #3 4.246 -0.058 0.030 -0.088 -3.954 3.995 0.065
C51 #9 C3 #5 4.676 -0.050 0.016 -0.066 0.927 4.193 0.068
C51 #9 N4 #6 3.555 -0.001 0.279 -0.280 -3.534 3.995 0.065
C6 #10 S10 #1 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
C6 #10 C101 #2 4.277 -0.067 0.053 -0.119 -4.737 4.193 0.068
C6 #10 N4 #6 4.592 -0.042 0.011 -0.052 6.653 3.995 0.065
C6 #10 C41 #7 3.612 0.067 0.425 -0.358 -4.004 4.193 0.068
C7 #11 S10 #1 4.510 -0.122 0.069 -0.191 2.217 4.286 0.134
C7 #11 C41 #7 4.790 -0.045 0.012 -0.057 -4.039 4.193 0.068
C7 #11 O5 #8 3.619 -0.037 0.180 -0.217 1.680 3.936 0.063
C8 #12 S10 #1 3.908 -0.064 0.424 -0.488 -2.044 4.286 0.134
C8 #12 O5 #8 4.099 -0.059 0.037 -0.096 -2.113 3.936 0.063
C8 #12 C51 #9 2.736 4.853 6.974 -2.121 1.180 4.193 0.068
N9 #13 C101 #2 3.980 -0.065 0.069 -0.134 -15.767 3.995 0.065
N9 #13 C41 #7 4.264 -0.057 0.028 -0.085 -18.732 3.995 0.065
N9 #13 O5 #8 3.694 -0.073 0.063 -0.136 6.804 3.652 0.073
N9 #13 C6 #10 2.780 2.465 3.823 -1.359 8.184 3.995 0.065
C91 #14 N1 #3 3.986 -0.065 0.067 -0.133 -15.743 3.995 0.065
C91 #14 N4 #6 4.255 -0.058 0.029 -0.087 -19.682 3.995 0.065
C91 #14 C41 #7 2.907 2.656 4.098 -1.442 13.602 4.193 0.068
C91 #14 C7 #11 2.748 4.650 6.710 -2.060 -5.494 4.193 0.068
H2 #15 C101 #2 3.275 0.022 0.150 -0.128 4.623 3.793 0.025
H2 #15 N4 #6 3.375 -0.032 0.042 -0.074 -6.762 3.450 0.032
H2 #15 C41 #7 3.770 -0.025 0.027 -0.051 5.118 3.793 0.025
H3 #16 C101 #2 3.775 -0.025 0.026 -0.051 5.359 3.793 0.025
H3 #16 N1 #3 3.375 -0.032 0.042 -0.074 -6.764 3.450 0.032
H3 #16 C41 #7 3.273 0.023 0.151 -0.128 4.413 3.793 0.025
H3 #16 H2 #15 2.520 0.035 0.161 -0.126 2.180 2.970 0.022
H6 #17 C41 #7 3.906 -0.024 0.017 -0.041 4.942 3.793 0.025
H6 #17 O5 #8 2.537 0.434 0.841 -0.407 -2.382 3.325 0.035
H6 #17 C8 #12 3.366 0.001 0.108 -0.107 1.750 3.793 0.025
H6 #17 C91 #14 3.382 -0.001 0.102 -0.104 4.479 3.793 0.025
H7 #18 C51 #9 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025
H7 #18 N9 #13 3.381 -0.032 0.041 -0.073 -6.752 3.450 0.032
H7 #18 C91 #14 3.832 -0.024 0.022 -0.046 5.280 3.793 0.025
H7 #18 H6 #17 2.495 0.047 0.181 -0.134 2.202 2.970 0.022
H8 #19 C51 #9 3.821 -0.024 0.022 -0.047 1.062 3.793 0.025
H8 #19 C6 #10 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H8 #19 C91 #14 3.280 0.021 0.147 -0.126 4.616 3.793 0.025
H8 #19 H7 #18 2.501 0.044 0.176 -0.132 2.197 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DERZUV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 55 C2 #2 3 O2 #3 7 N3 #4 10
C4 #5 1 C5 #6 57 N6 #7 9 C7 #8 3
O7 #9 35 C8 #10 1 F81 #11 11 F82 #12 11
F83 #13 11 C9 #14 1 C10 #15 1 N11 #16 55
C12 #17 1 C13 #18 1 H3 #19 28 H91 #20 5
H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5
H103 #25 5 H121 #26 5 H122 #27 5 H123 #28 5
H131 #29 5 H132 #30 5 H133 #31 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NCN+ C2 #2 CONN O2 #3 O=CN N3 #4 NC=O
C4 #5 CR C5 #6 CNN+ N6 #7 N=C C7 #8 C=N
O7 #9 OM2 C8 #10 CR F81 #11 F F82 #12 F
F83 #13 F C9 #14 CR C10 #15 CR N11 #16 NCN+
C12 #17 CR C13 #18 CR H3 #19 HNCO H91 #20 HC
H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC
H103 #25 HC H121 #26 HC H122 #27 HC H123 #28 HC
H131 #29 HC H132 #30 HC H133 #31 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.405 C2 #2 1.011 O2 #3 -0.570 N3 #4 -0.730
C4 #5 0.405 C5 #6 0.604 N6 #7 -0.280 C7 #8 0.250
O7 #9 -0.861 C8 #10 1.081 F81 #11 -0.340 F82 #12 -0.340
F83 #13 -0.340 C9 #14 0.000 C10 #15 0.000 N11 #16 -0.833
C12 #17 0.489 C13 #18 0.489 H3 #19 0.370 H91 #20 0.000
H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000
H131 #29 0.000 H132 #30 0.000 H133 #31 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.500 C2 #2 0.000 O2 #3 0.000 N3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000
O7 #9 -1.000 C8 #10 0.000 F81 #11 0.000 F82 #12 0.000
F83 #13 0.000 C9 #14 0.000 C10 #15 0.000 N11 #16 0.500
C12 #17 0.000 C13 #18 0.000 H3 #19 0.000 H91 #20 0.000
H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000
H131 #29 0.000 H132 #30 0.000 H133 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 72.73796
Bond Stretching 6.19404
Angle Bending 16.66051
Out-of-Plane Bending -0.59425
Stretch-Bend -0.35974
Bond Torsion
Rotatable Bonds 11.17961
Ring Bonds 5.99773
Total Torsion 17.17734
Nonbonded
vdW Repulsion 56.79201
vdW Attraction -34.98632
Net vdW 21.80569
Electrostatic 11.85438
RMS gradient = 1.90E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 55 3 0 1.426 1.422 0.004 0.005 4.886
N1 #1 C5 #6 55 57 0 1.344 1.319 0.025 0.313 7.227
N1 #1 N6 #7 55 9 0 1.423 1.383 0.040 0.412 3.825
C2 #2 O2 #3 3 7 0 1.215 1.222 -0.007 0.052 12.950
C2 #2 N3 #4 3 10 0 1.359 1.369 -0.010 0.047 5.829
N3 #4 C4 #5 10 1 0 1.453 1.436 0.017 0.094 4.664
N3 #4 H3 #19 10 28 0 1.010 1.015 -0.005 0.010 6.663
C4 #5 C5 #6 1 57 0 1.530 1.461 0.069 1.383 4.669
C4 #5 C9 #14 1 1 0 1.530 1.508 0.022 0.144 4.258
C4 #5 C10 #15 1 1 0 1.525 1.508 0.017 0.084 4.258
C5 #6 N11 #16 57 55 0 1.354 1.319 0.035 0.589 7.227
N6 #7 C7 #8 9 3 0 1.317 1.290 0.027 0.504 10.077
C7 #8 O7 #9 3 35 0 1.261 1.237 0.024 0.422 11.012
C7 #8 C8 #10 3 1 0 1.576 1.492 0.084 1.795 4.190
C8 #10 F81 #11 1 11 0 1.365 1.360 0.005 0.013 6.011
C8 #10 F82 #12 1 11 0 1.370 1.360 0.010 0.040 6.011
C8 #10 F83 #13 1 11 0 1.363 1.360 0.003 0.003 6.011
C9 #14 H91 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #14 H92 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #14 H93 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
C10 #15 H101 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
C10 #15 H102 #24 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H103 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
N11 #16 C12 #17 55 1 0 1.467 1.454 0.013 0.055 4.646
N11 #16 C13 #18 55 1 0 1.479 1.454 0.025 0.200 4.646
C12 #17 H121 #26 1 5 0 1.088 1.093 -0.005 0.009 4.766
C12 #17 H122 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #17 H123 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C13 #18 H131 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
C13 #18 H132 #30 1 5 0 1.091 1.093 -0.002 0.001 4.766
C13 #18 H133 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 6.1940
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 3 55 57 0 111.699 123.573 -11.874 3.190 0.953
C2 N1 #1 N6 3 55 9 0 119.514 121.298 -1.784 0.074 1.053
C5 N1 #1 N6 57 55 9 0 128.397 126.373 2.024 0.089 1.001
N1 C2 #2 O2 55 3 7 0 126.060 120.056 6.004 0.953 1.258
N1 C2 #2 N3 55 3 10 0 105.577 109.590 -4.013 0.467 1.286
O2 C2 #2 N3 7 3 10 0 128.297 127.152 1.145 0.026 0.907
C2 N3 #4 C4 3 10 1 0 112.650 119.600 -6.950 0.911 0.821
C2 N3 #4 H3 3 10 28 0 116.875 120.277 -3.402 0.149 0.575
C4 N3 #4 H3 1 10 28 0 124.754 120.066 4.688 0.257 0.552
N3 C4 #5 C5 10 1 57 0 100.251 103.622 -3.371 0.323 1.268
N3 C4 #5 C9 10 1 1 0 108.407 109.960 -1.553 0.056 1.050
N3 C4 #5 C10 10 1 1 0 108.046 109.960 -1.914 0.085 1.050
C5 C4 #5 C9 57 1 1 0 112.219 109.900 2.319 0.117 1.012
C5 C4 #5 C10 57 1 1 0 114.288 109.900 4.388 0.414 1.012
C9 C4 #5 C10 1 1 1 0 112.659 109.608 3.051 0.170 0.851
N1 C5 #6 C4 55 57 1 0 107.487 117.865 -10.378 2.575 1.017
N1 C5 #6 N11 55 57 55 0 128.030 126.476 1.554 0.045 0.855
C4 C5 #6 N11 1 57 55 0 124.479 117.865 6.614 0.930 1.017
N1 N6 #7 C7 55 9 3 0 110.848 106.195 4.653 0.657 1.431
N6 C7 #8 O7 9 3 35 0 127.988 134.470 -6.482 1.015 1.054
N6 C7 #8 C8 9 3 1 0 112.126 119.788 -7.662 1.326 0.978
O7 C7 #8 C8 35 3 1 0 119.836 122.808 -2.972 0.209 1.058
C7 C8 #10 F81 3 1 11 0 112.337 110.328 2.009 0.104 1.189
C7 C8 #10 F82 3 1 11 0 110.596 110.328 0.268 0.002 1.189
C7 C8 #10 F83 3 1 11 0 115.097 110.328 4.769 0.573 1.189
F81 C8 #10 F82 11 1 11 0 105.645 106.081 -0.436 0.007 1.638
F81 C8 #10 F83 11 1 11 0 106.334 106.081 0.253 0.002 1.638
F82 C8 #10 F83 11 1 11 0 106.208 106.081 0.127 0.001 1.638
C4 C9 #14 H91 1 1 5 0 110.726 110.549 0.177 0.000 0.636
C4 C9 #14 H92 1 1 5 0 111.427 110.549 0.878 0.011 0.636
C4 C9 #14 H93 1 1 5 0 112.748 110.549 2.199 0.066 0.636
H91 C9 #14 H92 5 1 5 0 107.081 108.836 -1.755 0.035 0.516
H91 C9 #14 H93 5 1 5 0 107.345 108.836 -1.491 0.025 0.516
H92 C9 #14 H93 5 1 5 0 107.239 108.836 -1.597 0.029 0.516
C4 C10 #15 H101 1 1 5 0 112.514 110.549 1.965 0.053 0.636
C4 C10 #15 H102 1 1 5 0 110.915 110.549 0.366 0.002 0.636
C4 C10 #15 H103 1 1 5 0 111.135 110.549 0.586 0.005 0.636
H101 C10 #15 H102 5 1 5 0 106.803 108.836 -2.033 0.047 0.516
H101 C10 #15 H103 5 1 5 0 107.840 108.836 -0.996 0.011 0.516
H102 C10 #15 H103 5 1 5 0 107.384 108.836 -1.452 0.024 0.516
C5 N11 #16 C12 57 55 1 0 125.653 120.606 5.047 0.405 0.751
C5 N11 #16 C13 57 55 1 0 119.393 120.606 -1.213 0.024 0.751
C12 N11 #16 C13 1 55 1 0 114.944 119.946 -5.002 0.540 0.951
N11 C12 #17 H121 55 1 5 0 111.564 108.507 3.057 0.173 0.861
N11 C12 #17 H122 55 1 5 0 109.197 108.507 0.690 0.009 0.861
N11 C12 #17 H123 55 1 5 0 110.066 108.507 1.559 0.045 0.861
H121 C12 #17 H122 5 1 5 0 110.525 108.836 1.689 0.032 0.516
H121 C12 #17 H123 5 1 5 0 106.750 108.836 -2.086 0.050 0.516
H122 C12 #17 H123 5 1 5 0 108.677 108.836 -0.159 0.000 0.516
N11 C13 #18 H131 55 1 5 0 109.671 108.507 1.164 0.025 0.861
N11 C13 #18 H132 55 1 5 0 109.920 108.507 1.413 0.037 0.861
N11 C13 #18 H133 55 1 5 0 110.595 108.507 2.088 0.081 0.861
H131 C13 #18 H132 5 1 5 0 108.070 108.836 -0.766 0.007 0.516
H131 C13 #18 H133 5 1 5 0 106.318 108.836 -2.518 0.073 0.516
H132 C13 #18 H133 5 1 5 0 112.154 108.836 3.318 0.122 0.516
TOTAL ANGLE STRAIN ENERGY = 16.6605
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 3 55 57 0 111.699 -11.874 0.004 -0.035 0.300
C5 N1 #1 C2 57 55 3 0 111.699 -11.874 0.025 -0.225 0.300
C2 N1 #1 N6 3 55 9 0 119.514 -1.784 0.004 -0.005 0.300
N6 N1 #1 C2 9 55 3 0 119.514 -1.784 0.040 -0.054 0.300
C5 N1 #1 N6 57 55 9 0 128.397 2.024 0.025 0.038 0.300
N6 N1 #1 C5 9 55 57 0 128.397 2.024 0.040 0.061 0.300
N1 C2 #2 O2 55 3 7 0 126.060 6.004 0.004 0.018 0.300
O2 C2 #2 N1 7 3 55 0 126.060 6.004 -0.007 -0.034 0.300
N1 C2 #2 N3 55 3 10 0 105.577 -4.013 0.004 -0.012 0.300
N3 C2 #2 N1 10 3 55 0 105.577 -4.013 -0.010 0.032 0.300
O2 C2 #2 N3 7 3 10 0 128.297 1.145 -0.007 -0.016 0.771
N3 C2 #2 O2 10 3 7 0 128.297 1.145 -0.010 -0.011 0.353
C2 N3 #4 C4 3 10 1 0 112.650 -6.950 -0.010 0.062 0.340
C4 N3 #4 C2 1 10 3 0 112.650 -6.950 0.017 0.006 -0.021
C2 N3 #4 H3 3 10 28 0 116.875 -3.402 -0.010 0.012 0.137
H3 N3 #4 C2 28 10 3 0 116.875 -3.402 -0.005 0.003 0.066
C4 N3 #4 H3 1 10 28 0 124.754 4.688 0.017 0.031 0.155
H3 N3 #4 C4 28 10 1 0 124.754 4.688 -0.005 0.003 -0.051
N3 C4 #5 C5 10 1 57 0 100.251 -3.371 0.017 -0.043 0.300
C5 C4 #5 N3 57 1 10 0 100.251 -3.371 0.069 -0.174 0.300
N3 C4 #5 C9 10 1 1 0 108.407 -1.553 0.017 -0.022 0.338
C9 C4 #5 N3 1 1 10 0 108.407 -1.553 0.022 -0.016 0.187
N3 C4 #5 C10 10 1 1 0 108.046 -1.914 0.017 -0.028 0.338
C10 C4 #5 N3 1 1 10 0 108.046 -1.914 0.017 -0.015 0.187
C5 C4 #5 C9 57 1 1 0 112.219 2.319 0.069 0.120 0.300
C9 C4 #5 C5 1 1 57 0 112.219 2.319 0.022 0.039 0.300
C5 C4 #5 C10 57 1 1 0 114.288 4.388 0.069 0.227 0.300
C10 C4 #5 C5 1 1 57 0 114.288 4.388 0.017 0.056 0.300
C9 C4 #5 C10 1 1 1 0 112.659 3.051 0.022 0.035 0.206
C10 C4 #5 C9 1 1 1 0 112.659 3.051 0.017 0.027 0.206
N1 C5 #6 C4 55 57 1 0 107.487 -10.378 0.025 -0.197 0.300
C4 C5 #6 N1 1 57 55 0 107.487 -10.378 0.069 -0.537 0.300
N1 C5 #6 N11 55 57 55 0 128.030 1.554 0.025 0.012 0.125
N11 C5 #6 N1 55 57 55 0 128.030 1.554 0.035 0.017 0.125
C4 C5 #6 N11 1 57 55 0 124.479 6.614 0.069 0.342 0.300
N11 C5 #6 C4 55 57 1 0 124.479 6.614 0.035 0.174 0.300
N1 N6 #7 C7 55 9 3 0 110.848 4.653 0.040 0.141 0.300
C7 N6 #7 N1 3 9 55 0 110.848 4.653 0.027 0.095 0.300
N6 C7 #8 O7 9 3 35 0 127.988 -6.482 0.027 -0.132 0.300
O7 C7 #8 N6 35 3 9 0 127.988 -6.482 0.024 -0.115 0.300
N6 C7 #8 C8 9 3 1 0 112.126 -7.662 0.027 -0.156 0.300
C8 C7 #8 N6 1 3 9 0 112.126 -7.662 0.084 -0.484 0.300
O7 C7 #8 C8 35 3 1 0 119.836 -2.972 0.024 -0.053 0.300
C8 C7 #8 O7 1 3 35 0 119.836 -2.972 0.084 -0.188 0.300
C7 C8 #10 F81 3 1 11 0 112.337 2.009 0.084 0.127 0.300
F81 C8 #10 C7 11 1 3 0 112.337 2.009 0.005 0.008 0.300
C7 C8 #10 F82 3 1 11 0 110.596 0.268 0.084 0.017 0.300
F82 C8 #10 C7 11 1 3 0 110.596 0.268 0.010 0.002 0.300
C7 C8 #10 F83 3 1 11 0 115.097 4.769 0.084 0.301 0.300
F83 C8 #10 C7 11 1 3 0 115.097 4.769 0.003 0.010 0.300
F81 C8 #10 F82 11 1 11 0 105.645 -0.436 0.005 -0.004 0.586
F82 C8 #10 F81 11 1 11 0 105.645 -0.436 0.010 -0.006 0.586
F81 C8 #10 F83 11 1 11 0 106.334 0.253 0.005 0.002 0.586
F83 C8 #10 F81 11 1 11 0 106.334 0.253 0.003 0.001 0.586
F82 C8 #10 F83 11 1 11 0 106.208 0.127 0.010 0.002 0.586
F83 C8 #10 F82 11 1 11 0 106.208 0.127 0.003 0.001 0.586
C4 C9 #14 H91 1 1 5 0 110.726 0.177 0.022 0.002 0.227
H91 C9 #14 C4 5 1 1 0 110.726 0.177 0.003 0.000 0.070
C4 C9 #14 H92 1 1 5 0 111.427 0.878 0.022 0.011 0.227
H92 C9 #14 C4 5 1 1 0 111.427 0.878 0.003 0.000 0.070
C4 C9 #14 H93 1 1 5 0 112.748 2.199 0.022 0.028 0.227
H93 C9 #14 C4 5 1 1 0 112.748 2.199 -0.001 -0.001 0.070
H91 C9 #14 H92 5 1 5 0 107.081 -1.755 0.003 -0.002 0.115
H92 C9 #14 H91 5 1 5 0 107.081 -1.755 0.003 -0.001 0.115
H91 C9 #14 H93 5 1 5 0 107.345 -1.491 0.003 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 107.345 -1.491 -0.001 0.001 0.115
H92 C9 #14 H93 5 1 5 0 107.239 -1.597 0.003 -0.001 0.115
H93 C9 #14 H92 5 1 5 0 107.239 -1.597 -0.001 0.001 0.115
C4 C10 #15 H101 1 1 5 0 112.514 1.965 0.017 0.019 0.227
H101 C10 #15 C4 5 1 1 0 112.514 1.965 -0.001 0.000 0.070
C4 C10 #15 H102 1 1 5 0 110.915 0.366 0.017 0.004 0.227
H102 C10 #15 C4 5 1 1 0 110.915 0.366 0.004 0.000 0.070
C4 C10 #15 H103 1 1 5 0 111.135 0.586 0.017 0.006 0.227
H103 C10 #15 C4 5 1 1 0 111.135 0.586 0.003 0.000 0.070
H101 C10 #15 H102 5 1 5 0 106.803 -2.033 -0.001 0.000 0.115
H102 C10 #15 H101 5 1 5 0 106.803 -2.033 0.004 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 107.840 -0.996 -0.001 0.000 0.115
H103 C10 #15 H101 5 1 5 0 107.840 -0.996 0.003 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 107.384 -1.452 0.004 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 107.384 -1.452 0.003 -0.001 0.115
C5 N11 #16 C12 57 55 1 0 125.653 5.047 0.035 0.093 0.211
C12 N11 #16 C5 1 55 57 0 125.653 5.047 0.013 0.027 0.166
C5 N11 #16 C13 57 55 1 0 119.393 -1.213 0.035 -0.022 0.211
C13 N11 #16 C5 1 55 57 0 119.393 -1.213 0.025 -0.013 0.166
C12 N11 #16 C13 1 55 1 0 114.944 -5.002 0.013 -0.049 0.300
C13 N11 #16 C12 1 55 1 0 114.944 -5.002 0.025 -0.095 0.300
N11 C12 #17 H121 55 1 5 0 111.564 3.057 0.013 0.040 0.397
H121 C12 #17 N11 5 1 55 0 111.564 3.057 -0.005 -0.001 0.030
N11 C12 #17 H122 55 1 5 0 109.197 0.690 0.013 0.009 0.397
H122 C12 #17 N11 5 1 55 0 109.197 0.690 0.000 0.000 0.030
N11 C12 #17 H123 55 1 5 0 110.066 1.559 0.013 0.020 0.397
H123 C12 #17 N11 5 1 55 0 110.066 1.559 0.002 0.000 0.030
H121 C12 #17 H122 5 1 5 0 110.525 1.689 -0.005 -0.003 0.115
H122 C12 #17 H121 5 1 5 0 110.525 1.689 0.000 0.000 0.115
H121 C12 #17 H123 5 1 5 0 106.750 -2.086 -0.005 0.003 0.115
H123 C12 #17 H121 5 1 5 0 106.750 -2.086 0.002 -0.001 0.115
H122 C12 #17 H123 5 1 5 0 108.677 -0.159 0.000 0.000 0.115
H123 C12 #17 H122 5 1 5 0 108.677 -0.159 0.002 0.000 0.115
N11 C13 #18 H131 55 1 5 0 109.671 1.164 0.025 0.029 0.397
H131 C13 #18 N11 5 1 55 0 109.671 1.164 0.003 0.000 0.030
N11 C13 #18 H132 55 1 5 0 109.920 1.413 0.025 0.035 0.397
H132 C13 #18 N11 5 1 55 0 109.920 1.413 -0.002 0.000 0.030
N11 C13 #18 H133 55 1 5 0 110.595 2.088 0.025 0.052 0.397
H133 C13 #18 N11 5 1 55 0 110.595 2.088 0.000 0.000 0.030
H131 C13 #18 H132 5 1 5 0 108.070 -0.766 0.003 -0.001 0.115
H132 C13 #18 H131 5 1 5 0 108.070 -0.766 -0.002 0.000 0.115
H131 C13 #18 H133 5 1 5 0 106.318 -2.518 0.003 -0.002 0.115
H133 C13 #18 H131 5 1 5 0 106.318 -2.518 0.000 0.000 0.115
H132 C13 #18 H133 5 1 5 0 112.154 3.318 -0.002 -0.002 0.115
H133 C13 #18 H132 5 1 5 0 112.154 3.318 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3597
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 N6 #7 3 55 57 9 5.720 0.014 0.020
C2 N1 N6 C5 #6 3 55 9 57 -6.109 0.016 0.020
C5 N1 N6 C2 #2 57 55 9 3 6.786 0.020 0.020
N1 C2 O2 N3 #4 55 3 7 10 -2.660 0.018 0.113
N1 C2 N3 O2 #3 55 3 10 7 2.232 0.012 0.113
O2 C2 N3 N1 #1 7 3 10 55 -2.740 0.019 0.113
C2 N3 C4 H3 #19 3 10 1 28 -22.423 -0.220 -0.020
C2 N3 H3 C4 #5 3 10 28 1 23.244 -0.237 -0.020
C4 N3 H3 C2 #2 1 10 28 3 -25.370 -0.282 -0.020
N1 C5 C4 N11 #16 55 57 1 55 -0.542 0.001 0.080
N1 C5 N11 C4 #5 55 57 55 1 0.656 0.001 0.080
C4 C5 N11 N1 #1 1 57 55 55 -0.627 0.001 0.080
N6 C7 O7 C8 #10 9 3 35 1 -2.424 0.017 0.130
N6 C7 C8 O7 #9 9 3 1 35 2.062 0.012 0.130
O7 C7 C8 N6 #7 35 3 1 9 -2.202 0.014 0.130
C5 N11 C12 C13 #18 57 55 1 1 1.056 0.000 0.020
C5 N11 C13 C12 #17 57 55 1 1 -0.985 0.000 0.020
C12 N11 C13 C5 #6 1 55 1 57 0.947 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5943
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #4 C4 55 3 10 1 5 12.426 0.278 0.000 6.000 0.000
N1 C2 #2 N3 #4 H3 55 3 10 28 0 167.109 0.299 0.000 6.000 0.000
N1 C5 #6 C4 #5 N3 55 57 1 10 5 12.873 0.000 0.000 0.000 0.000
N1 C5 #6 C4 #5 C9 55 57 1 1 0 -101.993 0.000 0.000 0.000 0.000
N1 C5 #6 C4 #5 C10 55 57 1 1 0 128.149 0.000 0.000 0.000 0.000
N1 C5 #6 N11 #16 C12 55 57 55 1 0 174.853 0.096 -0.428 12.044 0.000
N1 C5 #6 N11 #16 C13 55 57 55 1 0 -3.935 -0.371 -0.428 12.044 0.000
N1 N6 #7 C7 #8 O7 55 9 3 35 0 2.530 0.031 0.000 16.000 0.000
N1 N6 #7 C7 #8 C8 55 9 3 1 0 179.914 0.000 0.000 16.000 0.000
C2 N1 #1 C5 #6 C4 3 55 57 1 5 -6.626 0.064 0.000 4.800 0.000
C2 N1 #1 C5 #6 N11 3 55 57 55 0 172.686 0.162 0.000 10.000 0.000
C2 N1 #1 N6 #7 C7 3 55 9 3 0 96.233 4.743 0.000 4.800 0.000
C2 N3 #4 C4 #5 C5 3 10 1 57 5 -15.578 0.000 0.000 0.000 0.000
C2 N3 #4 C4 #5 C9 3 10 1 1 0 102.145 1.013 -1.027 0.694 0.948
C2 N3 #4 C4 #5 C10 3 10 1 1 0 -135.481 0.994 -1.027 0.694 0.948
O2 C2 #2 N1 #1 C5 7 3 55 57 0 179.640 0.000 0.000 4.800 0.000
O2 C2 #2 N1 #1 N6 7 3 55 9 0 6.216 0.056 0.000 4.800 0.000
O2 C2 #2 N3 #4 C4 7 3 10 1 0 -170.418 0.163 -0.319 6.294 -0.147
O2 C2 #2 N3 #4 H3 7 3 10 28 0 -15.735 1.393 1.435 4.975 -0.454
N3 C2 #2 N1 #1 C5 10 3 55 57 0 -3.121 0.014 0.000 4.800 0.000
N3 C2 #2 N1 #1 N6 10 3 55 9 0 -176.545 0.017 0.000 4.800 0.000
N3 C4 #5 C5 #6 N11 10 1 57 55 0 -166.470 0.000 0.000 0.000 0.000
N3 C4 #5 C9 #14 H91 10 1 1 5 0 60.181 0.000 0.000 0.000 0.427
N3 C4 #5 C9 #14 H92 10 1 1 5 0 -58.887 0.000 0.000 0.000 0.427
N3 C4 #5 C9 #14 H93 10 1 1 5 0 -179.536 0.000 0.000 0.000 0.427
N3 C4 #5 C10 #15 H101 10 1 1 5 0 -172.333 0.017 0.000 0.000 0.427
N3 C4 #5 C10 #15 H102 10 1 1 5 0 -52.767 0.015 0.000 0.000 0.427
N3 C4 #5 C10 #15 H103 10 1 1 5 0 66.617 0.013 0.000 0.000 0.427
C4 C5 #6 N1 #1 N6 1 57 55 9 0 166.067 0.580 0.000 10.000 0.000
C4 C5 #6 N11 #16 C12 1 57 55 1 0 -5.943 0.107 0.000 10.000 0.000
C4 C5 #6 N11 #16 C13 1 57 55 1 0 175.269 0.068 0.000 10.000 0.000
C5 N1 #1 N6 #7 C7 57 55 9 3 0 -75.963 4.518 0.000 4.800 0.000
C5 C4 #5 N3 #4 H3 57 1 10 28 0 -167.915 0.029 0.000 0.000 0.300
C5 C4 #5 C9 #14 H91 57 1 1 5 0 169.969 0.020 0.000 0.000 0.300
C5 C4 #5 C9 #14 H92 57 1 1 5 0 50.901 0.017 0.000 0.000 0.300
C5 C4 #5 C9 #14 H93 57 1 1 5 0 -69.747 0.019 0.000 0.000 0.300
C5 C4 #5 C10 #15 H101 57 1 1 5 0 77.034 0.056 0.000 0.000 0.300
C5 C4 #5 C10 #15 H102 57 1 1 5 0 -163.400 0.053 0.000 0.000 0.300
C5 C4 #5 C10 #15 H103 57 1 1 5 0 -44.016 0.050 0.000 0.000 0.300
C5 N11 #16 C12 #17 H121 57 55 1 5 0 -34.638 -0.054 0.000 -0.058 -0.092
C5 N11 #16 C12 #17 H122 57 55 1 5 0 87.828 -0.099 0.000 -0.058 -0.092
C5 N11 #16 C12 #17 H123 57 55 1 5 0 -152.950 -0.051 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H131 57 55 1 5 0 -159.667 -0.031 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H132 57 55 1 5 0 81.653 -0.083 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H133 57 55 1 5 0 -42.725 -0.044 0.000 -0.058 -0.092
N6 N1 #1 C5 #6 N11 9 55 57 55 0 -14.621 0.637 0.000 10.000 0.000
N6 C7 #8 C8 #10 F81 9 3 1 11 0 44.941 0.244 0.000 0.400 0.300
N6 C7 #8 C8 #10 F82 9 3 1 11 0 -72.825 0.398 0.000 0.400 0.300
N6 C7 #8 C8 #10 F83 9 3 1 11 0 166.824 0.055 0.000 0.400 0.300
O7 C7 #8 C8 #10 F81 35 3 1 11 0 -137.436 0.425 0.000 0.400 0.300
O7 C7 #8 C8 #10 F82 35 3 1 11 0 104.798 0.629 0.000 0.400 0.300
O7 C7 #8 C8 #10 F83 35 3 1 11 0 -15.553 0.282 0.000 0.400 0.300
C9 C4 #5 N3 #4 H3 1 1 10 28 0 -50.192 0.249 0.552 -0.380 0.326
C9 C4 #5 C5 #6 N11 1 1 57 55 0 78.664 0.000 0.000 0.000 0.000
C9 C4 #5 C10 #15 H101 1 1 1 5 0 -52.605 0.126 0.639 -0.630 0.264
C9 C4 #5 C10 #15 H102 1 1 1 5 0 66.961 -0.080 0.639 -0.630 0.264
C9 C4 #5 C10 #15 H103 1 1 1 5 0 -173.655 0.001 0.639 -0.630 0.264
C10 C4 #5 N3 #4 H3 1 1 10 28 0 72.182 0.048 0.552 -0.380 0.326
C10 C4 #5 C5 #6 N11 1 1 57 55 0 -51.193 0.000 0.000 0.000 0.000
C10 C4 #5 C9 #14 H91 1 1 1 5 0 -59.339 0.016 0.639 -0.630 0.264
C10 C4 #5 C9 #14 H92 1 1 1 5 0 -178.407 0.000 0.639 -0.630 0.264
C10 C4 #5 C9 #14 H93 1 1 1 5 0 60.945 -0.007 0.639 -0.630 0.264
C12 N11 #16 C13 #18 H131 1 55 1 5 0 21.419 0.000 0.000 0.000 0.000
C12 N11 #16 C13 #18 H132 1 55 1 5 0 -97.260 0.000 0.000 0.000 0.000
C12 N11 #16 C13 #18 H133 1 55 1 5 0 138.362 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H121 1 55 1 5 0 144.197 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H122 1 55 1 5 0 -93.337 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H123 1 55 1 5 0 25.885 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.1773
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
44.840 21.806 56.792 -34.986 11.854 11.180
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O2 #3 3.516 -0.053 0.148 -0.202 -16.128 3.747 0.067
C5 #6 O2 #3 3.455 -0.048 0.169 -0.218 -24.458 3.717 0.067
N6 #7 O2 #3 2.856 0.625 1.335 -0.710 13.678 3.655 0.072
N6 #7 N3 #4 3.563 -0.050 0.185 -0.235 14.093 3.841 0.072
N6 #7 C4 #5 3.709 -0.064 0.118 -0.182 -7.515 3.867 0.069
C7 #8 C2 #2 3.181 0.417 1.001 -0.584 19.484 3.984 0.068
C7 #8 O2 #3 3.508 -0.047 0.166 -0.212 -13.300 3.776 0.066
C7 #8 N3 #4 4.208 -0.061 0.030 -0.090 -14.235 3.938 0.070
C7 #8 C4 #5 4.214 -0.060 0.030 -0.090 7.887 3.961 0.068
C7 #8 C5 #6 3.071 0.608 1.286 -0.678 12.045 3.938 0.068
O7 #9 N1 #1 2.622 5.088 7.264 -2.176 32.538 4.049 0.066
O7 #9 C2 #2 3.373 0.325 0.871 -0.546 -84.436 4.159 0.070
O7 #9 O2 #3 3.847 -0.059 0.101 -0.160 41.824 3.994 0.062
O7 #9 N3 #4 4.121 -0.071 0.071 -0.142 50.052 4.122 0.071
O7 #9 C4 #5 3.947 -0.063 0.127 -0.190 -28.978 4.141 0.069
O7 #9 C5 #6 3.079 1.129 2.038 -0.909 -55.168 4.122 0.069
C8 #10 N1 #1 3.691 -0.065 0.105 -0.170 -29.173 3.819 0.068
C8 #10 C2 #2 4.569 -0.043 0.010 -0.053 78.570 3.961 0.068
F81 #11 N6 #7 2.759 0.431 0.971 -0.540 8.439 3.494 0.058
F81 #11 O7 #9 3.498 -0.012 0.167 -0.179 20.550 3.883 0.045
F82 #12 N6 #7 2.955 0.106 0.454 -0.348 7.891 3.494 0.058
F82 #12 O7 #9 3.281 0.084 0.355 -0.271 21.889 3.883 0.045
F83 #13 N6 #7 3.601 -0.056 0.040 -0.096 6.494 3.494 0.058
F83 #13 O7 #9 2.802 1.137 1.884 -0.746 25.562 3.883 0.045
C9 #14 N1 #1 3.273 0.081 0.453 -0.372 0.000 3.819 0.068
C9 #14 C2 #2 3.239 0.268 0.768 -0.500 0.000 3.961 0.068
C9 #14 O2 #3 4.272 -0.044 0.012 -0.056 0.000 3.747 0.067
C9 #14 C7 #8 4.567 -0.043 0.011 -0.053 0.000 3.961 0.068
C9 #14 O7 #9 3.873 -0.054 0.161 -0.215 0.000 4.141 0.069
C10 #15 N1 #1 3.512 -0.041 0.195 -0.236 0.000 3.819 0.068
C10 #15 C2 #2 3.502 0.010 0.313 -0.303 0.000 3.961 0.068
N11 #16 C2 #2 3.608 -0.054 0.152 -0.205 -57.373 3.846 0.068
N11 #16 N3 #4 3.594 -0.062 0.140 -0.201 41.584 3.791 0.071
N11 #16 N6 #7 3.075 0.249 0.758 -0.509 18.597 3.736 0.072
N11 #16 C7 #8 3.504 -0.031 0.217 -0.248 -19.468 3.846 0.068
N11 #16 O7 #9 3.532 0.035 0.358 -0.323 66.520 4.049 0.066
N11 #16 C9 #14 3.301 0.058 0.411 -0.353 0.000 3.819 0.068
N11 #16 C10 #15 3.127 0.263 0.763 -0.500 0.000 3.819 0.068
C12 #17 N1 #1 3.779 -0.068 0.078 -0.146 -12.908 3.819 0.068
C12 #17 N3 #4 4.419 -0.049 0.014 -0.063 -26.554 3.914 0.070
C12 #17 C4 #5 3.078 0.587 1.257 -0.670 15.787 3.938 0.068
C12 #17 O7 #9 4.615 -0.051 0.017 -0.068 -30.002 4.141 0.069
C12 #17 C9 #14 3.489 0.006 0.304 -0.298 0.000 3.938 0.068
C12 #17 C10 #15 3.160 0.381 0.946 -0.565 0.000 3.938 0.068
C13 #18 N1 #1 2.918 0.825 1.605 -0.780 -16.652 3.819 0.068
C13 #18 C2 #2 4.313 -0.055 0.022 -0.077 37.662 3.961 0.068
C13 #18 C4 #5 3.894 -0.068 0.078 -0.146 12.521 3.938 0.068
C13 #18 N6 #7 2.863 1.275 2.245 -0.970 -15.625 3.867 0.069
C13 #18 C7 #8 3.247 0.256 0.749 -0.493 12.325 3.961 0.068
C13 #18 O7 #9 3.632 0.025 0.351 -0.326 -38.007 4.141 0.069
C13 #18 C8 #10 4.058 -0.065 0.046 -0.111 42.774 3.938 0.068
C13 #18 F82 #12 3.623 -0.052 0.048 -0.100 -15.048 3.604 0.052
C13 #18 C10 #15 4.502 -0.044 0.012 -0.056 0.000 3.938 0.068
H3 #19 N1 #1 3.153 -0.036 0.035 -0.071 -11.662 3.146 0.036
H3 #19 C5 #6 3.270 -0.033 0.031 -0.064 16.758 3.252 0.033
H3 #19 C9 #14 2.750 0.073 0.279 -0.206 0.000 3.276 0.033
H3 #19 C10 #15 2.883 0.009 0.161 -0.152 0.000 3.276 0.033
H91 #20 C2 #2 3.730 -0.027 0.020 -0.046 0.000 3.633 0.027
H91 #20 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030
H91 #20 C5 #6 3.486 -0.028 0.038 -0.066 0.000 3.563 0.029
H91 #20 C10 #15 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H91 #20 H3 #19 2.606 -0.016 0.050 -0.066 0.000 2.792 0.021
H92 #21 N1 #1 3.125 -0.018 0.098 -0.116 0.000 3.409 0.033
H92 #21 C2 #2 3.097 0.039 0.194 -0.155 0.000 3.633 0.027
H92 #21 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030
H92 #21 C5 #6 2.742 0.315 0.629 -0.314 0.000 3.563 0.029
H92 #21 O7 #9 3.073 0.173 0.398 -0.224 0.000 3.879 0.025
H92 #21 C10 #15 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H92 #21 N11 #16 3.570 -0.030 0.018 -0.048 0.000 3.409 0.033
H93 #22 N3 #4 3.391 -0.027 0.055 -0.082 0.000 3.563 0.030
H93 #22 C5 #6 2.904 0.121 0.338 -0.217 0.000 3.563 0.029
H93 #22 C10 #15 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H93 #22 N11 #16 3.214 -0.027 0.069 -0.096 0.000 3.409 0.033
H93 #22 C12 #17 2.977 0.088 0.281 -0.193 0.000 3.599 0.028
H101 #23 N3 #4 3.379 -0.026 0.058 -0.084 0.000 3.563 0.030
H101 #23 C5 #6 2.991 0.063 0.243 -0.179 0.000 3.563 0.029
H101 #23 C9 #14 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H101 #23 N11 #16 3.117 -0.017 0.101 -0.118 0.000 3.409 0.033
H101 #23 C12 #17 2.640 0.578 0.995 -0.416 0.000 3.599 0.028
H101 #23 H91 #20 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H101 #23 H93 #22 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H102 #24 C2 #2 3.905 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #24 N3 #4 2.616 0.606 1.044 -0.438 0.000 3.563 0.030
H102 #24 C5 #6 3.494 -0.028 0.037 -0.065 0.000 3.563 0.029
H102 #24 C9 #14 2.862 0.185 0.433 -0.248 0.000 3.599 0.028
H102 #24 H3 #19 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021
H102 #24 H91 #20 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H103 #25 N1 #1 3.521 -0.031 0.022 -0.053 0.000 3.409 0.033
H103 #25 C2 #2 3.588 -0.027 0.032 -0.060 0.000 3.633 0.027
H103 #25 N3 #4 2.730 0.347 0.681 -0.334 0.000 3.563 0.030
H103 #25 C5 #6 2.727 0.340 0.665 -0.325 0.000 3.563 0.029
H103 #25 C9 #14 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H103 #25 N11 #16 3.188 -0.025 0.076 -0.102 0.000 3.409 0.033
H103 #25 C12 #17 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028
H121 #26 C4 #5 2.825 0.228 0.497 -0.270 0.000 3.599 0.028
H121 #26 C5 #6 2.731 0.334 0.656 -0.323 0.000 3.563 0.029
H121 #26 C9 #14 2.797 0.265 0.553 -0.288 0.000 3.599 0.028
H121 #26 C10 #15 2.955 0.103 0.305 -0.202 0.000 3.599 0.028
H121 #26 C13 #18 3.351 -0.021 0.069 -0.090 0.000 3.599 0.028
H121 #26 H93 #22 2.061 0.837 1.293 -0.456 0.000 2.970 0.022
H121 #26 H101 #23 2.308 0.204 0.425 -0.221 0.000 2.970 0.022
H122 #27 C4 #5 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028
H122 #27 C5 #6 3.005 0.056 0.230 -0.174 0.000 3.563 0.029
H122 #27 C10 #15 2.973 0.090 0.285 -0.194 0.000 3.599 0.028
H122 #27 C13 #18 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H122 #27 H101 #23 2.347 0.157 0.355 -0.198 0.000 2.970 0.022
H122 #27 H103 #25 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022
H123 #28 C5 #6 3.348 -0.023 0.063 -0.086 0.000 3.563 0.029
H123 #28 C13 #18 2.541 0.902 1.434 -0.531 0.000 3.599 0.028
H131 #29 C5 #6 3.324 -0.022 0.069 -0.090 0.000 3.563 0.029
H131 #29 C12 #17 2.522 0.979 1.536 -0.557 0.000 3.599 0.028
H131 #29 H122 #27 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H131 #29 H123 #28 2.255 0.286 0.543 -0.257 0.000 2.970 0.022
H132 #30 N1 #1 3.170 -0.024 0.082 -0.105 0.000 3.409 0.033
H132 #30 C5 #6 2.902 0.124 0.342 -0.218 0.000 3.563 0.029
H132 #30 N6 #7 2.806 0.168 0.425 -0.256 0.000 3.489 0.031
H132 #30 C7 #8 2.735 0.408 0.753 -0.345 0.000 3.633 0.027
H132 #30 O7 #9 3.020 0.228 0.479 -0.251 0.000 3.879 0.025
H132 #30 C8 #10 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H132 #30 F82 #12 2.872 -0.038 0.064 -0.102 0.000 2.981 0.040
H132 #30 C12 #17 3.044 0.051 0.217 -0.167 0.000 3.599 0.028
H132 #30 H123 #28 2.885 -0.021 0.031 -0.052 0.000 2.970 0.022
H133 #31 N1 #1 2.725 0.198 0.478 -0.280 0.000 3.409 0.033
H133 #31 C5 #6 2.656 0.485 0.870 -0.385 0.000 3.563 0.029
H133 #31 N6 #7 2.455 1.040 1.644 -0.603 0.000 3.489 0.031
H133 #31 C7 #8 3.191 0.009 0.137 -0.128 0.000 3.633 0.027
H133 #31 O7 #9 3.908 -0.025 0.023 -0.047 0.000 3.879 0.025
H133 #31 C8 #10 3.870 -0.024 0.011 -0.035 0.000 3.599 0.028
H133 #31 C12 #17 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DESWUT
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64
C5 #5 63 N6 #6 40 C7 #7 3 O8 #8 7
O9 #9 6 C10 #10 1 C11 #11 1 H61 #12 28
H62 #13 28 H101 #14 5 H102 #15 5 H111 #16 5
H112 #17 5 H113 #18 5 H2 #19 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B
C5 #5 C5A N6 #6 NC=C C7 #7 COO O8 #8 O=CO
O9 #9 OC=O C10 #10 CR C11 #11 CR H61 #12 HNCC
H62 #13 HNCC H101 #14 HC H102 #15 HC H111 #16 HC
H112 #17 HC H113 #18 HC H2 #19 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 0.228 N3 #3 -0.565 C4 #4 0.141
C5 #5 0.124 N6 #6 -0.884 C7 #7 0.806 O8 #8 -0.570
O9 #9 -0.430 C10 #10 0.280 C11 #11 0.000 H61 #12 0.400
H62 #13 0.400 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000
H112 #17 0.000 H113 #18 0.000 H2 #19 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 O8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H61 #12 0.000
H62 #13 0.000 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000
H112 #17 0.000 H113 #18 0.000 H2 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.10067
Bond Stretching 1.15735
Angle Bending 4.45254
Out-of-Plane Bending -0.30294
Stretch-Bend -0.01885
Bond Torsion
Rotatable Bonds -1.75020
Ring Bonds 0.01287
Total Torsion -1.73733
Nonbonded
vdW Repulsion 17.89198
vdW Attraction -11.48251
Net vdW 6.40947
Electrostatic 31.14042
RMS gradient = 1.72E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.709 1.717 -0.008 0.019 3.589
S1 #1 C5 #5 44 63 0 1.717 1.717 0.000 0.000 3.589
C2 #2 N3 #3 63 66 0 1.312 1.313 -0.001 0.001 8.326
C2 #2 H2 #19 63 5 0 1.082 1.080 0.002 0.002 5.531
N3 #3 C4 #4 66 64 0 1.402 1.369 0.033 0.330 4.456
C4 #4 C5 #5 64 63 0 1.392 1.377 0.015 0.116 7.118
C4 #4 C7 #7 64 3 1 1.467 1.431 0.036 0.454 5.288
C5 #5 N6 #6 63 40 0 1.353 1.348 0.005 0.013 6.733
N6 #6 H61 #12 40 28 0 1.022 1.018 0.004 0.006 6.576
N6 #6 H62 #13 40 28 0 1.015 1.018 -0.003 0.003 6.576
C7 #7 O8 #8 3 7 0 1.229 1.222 0.007 0.042 12.950
C7 #7 O9 #9 3 6 0 1.367 1.355 0.012 0.061 5.801
O9 #9 C10 #10 6 1 0 1.433 1.418 0.015 0.078 5.047
C10 #10 C11 #11 1 1 0 1.517 1.508 0.009 0.025 4.258
C10 #10 H101 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H102 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 H111 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 H112 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 H113 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.1574
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.884 88.495 1.389 0.082 1.962
S1 C2 #2 N3 44 63 66 0 116.267 114.516 1.751 0.057 0.854
S1 C2 #2 H2 44 63 5 0 121.542 126.141 -4.599 0.188 0.393
N3 C2 #2 H2 66 63 5 0 122.191 125.134 -2.943 0.125 0.643
C2 N3 #3 C4 63 66 64 0 109.709 103.779 5.930 0.891 1.206
N3 C4 #4 C5 66 64 63 0 114.394 111.621 2.773 0.172 1.038
N3 C4 #4 C7 66 64 3 1 121.645 121.821 -0.176 0.001 0.949
C5 C4 #4 C7 63 64 3 1 123.959 124.890 -0.931 0.016 0.828
S1 C5 #5 C4 44 63 64 0 109.741 108.480 1.261 0.029 0.853
S1 C5 #5 N6 44 63 40 0 120.701 125.881 -5.180 0.575 0.943
C4 C5 #5 N6 64 63 40 0 129.558 130.865 -1.307 0.032 0.845
C5 N6 #6 H61 63 40 28 0 119.235 116.188 3.047 0.133 0.670
C5 N6 #6 H62 63 40 28 0 119.817 116.188 3.629 0.189 0.670
H61 N6 #6 H62 28 40 28 0 114.211 109.160 5.051 0.302 0.560
C4 C7 #7 O8 64 3 7 1 123.665 124.133 -0.468 0.005 1.071
C4 C7 #7 O9 64 3 6 1 112.417 111.993 0.424 0.005 1.267
O8 C7 #7 O9 7 3 6 0 123.917 124.425 -0.508 0.007 1.155
C7 O9 #9 C10 3 6 1 0 116.189 108.055 8.134 1.263 0.923
O9 C10 #10 C11 6 1 1 0 110.224 108.133 2.091 0.094 0.992
O9 C10 #10 H101 6 1 5 0 106.993 108.577 -1.584 0.043 0.781
O9 C10 #10 H102 6 1 5 0 111.385 108.577 2.808 0.132 0.781
C11 C10 #10 H101 1 1 5 0 109.579 110.549 -0.970 0.013 0.636
C11 C10 #10 H102 1 1 5 0 111.500 110.549 0.951 0.013 0.636
H101 C10 #10 H102 5 1 5 0 106.993 108.836 -1.843 0.039 0.516
C10 C11 #11 H111 1 1 5 0 110.549 110.549 0.000 0.000 0.636
C10 C11 #11 H112 1 1 5 0 111.062 110.549 0.513 0.004 0.636
C10 C11 #11 H113 1 1 5 0 110.769 110.549 0.220 0.001 0.636
H111 C11 #11 H112 5 1 5 0 106.903 108.836 -1.933 0.043 0.516
H111 C11 #11 H113 5 1 5 0 108.830 108.836 -0.006 0.000 0.516
H112 C11 #11 H113 5 1 5 0 108.612 108.836 -0.224 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.4525
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.884 1.389 -0.008 -0.017 0.591
C5 S1 #1 C2 63 44 63 0 89.884 1.389 0.000 0.000 0.591
S1 C2 #2 N3 44 63 66 0 116.267 1.751 -0.008 -0.020 0.542
N3 C2 #2 S1 66 63 44 0 116.267 1.751 -0.001 -0.001 0.365
S1 C2 #2 H2 44 63 5 0 121.542 -4.599 -0.008 0.043 0.446
H2 C2 #2 S1 5 63 44 0 121.542 -4.599 0.002 0.000 -0.015
N3 C2 #2 H2 66 63 5 0 122.191 -2.943 -0.001 0.003 0.464
H2 C2 #2 N3 5 63 66 0 122.191 -2.943 0.002 -0.002 0.110
C2 N3 #3 C4 63 66 64 0 109.709 5.930 -0.001 -0.003 0.213
C4 N3 #3 C2 64 66 63 0 109.709 5.930 0.033 -0.085 -0.173
N3 C4 #4 C5 66 64 63 0 114.394 2.773 0.033 0.018 0.078
C5 C4 #4 N3 63 64 66 0 114.394 2.773 0.015 0.018 0.171
N3 C4 #4 C7 66 64 3 1 121.645 -0.176 0.033 -0.004 0.300
C7 C4 #4 N3 3 64 66 1 121.645 -0.176 0.036 -0.005 0.300
C5 C4 #4 C7 63 64 3 1 123.959 -0.931 0.015 -0.011 0.300
C7 C4 #4 C5 3 64 63 1 123.959 -0.931 0.036 -0.025 0.300
S1 C5 #5 C4 44 63 64 0 109.741 1.261 0.000 0.000 0.581
C4 C5 #5 S1 64 63 44 0 109.741 1.261 0.015 0.021 0.426
S1 C5 #5 N6 44 63 40 0 120.701 -5.180 0.000 -0.001 0.500
N6 C5 #5 S1 40 63 44 0 120.701 -5.180 0.005 -0.020 0.300
C4 C5 #5 N6 64 63 40 0 129.558 -1.307 0.015 -0.015 0.300
N6 C5 #5 C4 40 63 64 0 129.558 -1.307 0.005 -0.005 0.300
C5 N6 #6 H61 63 40 28 0 119.235 3.047 0.005 0.012 0.300
H61 N6 #6 C5 28 40 63 0 119.235 3.047 0.004 0.003 0.100
C5 N6 #6 H62 63 40 28 0 119.817 3.629 0.005 0.014 0.300
H62 N6 #6 C5 28 40 63 0 119.817 3.629 -0.003 -0.002 0.100
H61 N6 #6 H62 28 40 28 0 114.211 5.051 0.004 0.004 0.094
H62 N6 #6 H61 28 40 28 0 114.211 5.051 -0.003 -0.003 0.094
C4 C7 #7 O8 64 3 7 2 123.665 -0.468 0.036 -0.013 0.300
O8 C7 #7 C4 7 3 64 2 123.665 -0.468 0.007 -0.002 0.300
C4 C7 #7 O9 64 3 6 2 112.417 0.424 0.036 0.011 0.300
O9 C7 #7 C4 6 3 64 2 112.417 0.424 0.012 0.004 0.300
O8 C7 #7 O9 7 3 6 0 123.917 -0.508 0.007 -0.005 0.578
O9 C7 #7 O8 6 3 7 0 123.917 -0.508 0.012 -0.008 0.494
C7 O9 #9 C10 3 6 1 0 116.189 8.134 0.012 0.063 0.252
C10 O9 #9 C7 1 6 3 0 116.189 8.134 0.015 -0.046 -0.153
O9 C10 #10 C11 6 1 1 0 110.224 2.091 0.015 0.033 0.417
C11 C10 #10 O9 1 1 6 0 110.224 2.091 0.009 0.008 0.173
O9 C10 #10 H101 6 1 5 0 106.993 -1.584 0.015 -0.026 0.436
H101 C10 #10 O9 5 1 6 0 106.993 -1.584 0.002 0.000 0.013
O9 C10 #10 H102 6 1 5 0 111.385 2.808 0.015 0.046 0.436
H102 C10 #10 O9 5 1 6 0 111.385 2.808 0.003 0.000 0.013
C11 C10 #10 H101 1 1 5 0 109.579 -0.970 0.009 -0.005 0.227
H101 C10 #10 C11 5 1 1 0 109.579 -0.970 0.002 0.000 0.070
C11 C10 #10 H102 1 1 5 0 111.500 0.951 0.009 0.005 0.227
H102 C10 #10 C11 5 1 1 0 111.500 0.951 0.003 0.001 0.070
H101 C10 #10 H102 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115
H102 C10 #10 H101 5 1 5 0 106.993 -1.843 0.003 -0.002 0.115
C10 C11 #11 H111 1 1 5 0 110.549 0.000 0.009 0.000 0.227
H111 C11 #11 C10 5 1 1 0 110.549 0.000 0.002 0.000 0.070
C10 C11 #11 H112 1 1 5 0 111.062 0.513 0.009 0.003 0.227
H112 C11 #11 C10 5 1 1 0 111.062 0.513 0.002 0.000 0.070
C10 C11 #11 H113 1 1 5 0 110.769 0.220 0.009 0.001 0.227
H113 C11 #11 C10 5 1 1 0 110.769 0.220 0.001 0.000 0.070
H111 C11 #11 H112 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115
H112 C11 #11 H111 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115
H111 C11 #11 H113 5 1 5 0 108.830 -0.006 0.002 0.000 0.115
H113 C11 #11 H111 5 1 5 0 108.830 -0.006 0.001 0.000 0.115
H112 C11 #11 H113 5 1 5 0 108.612 -0.224 0.002 0.000 0.115
H113 C11 #11 H112 5 1 5 0 108.612 -0.224 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0189
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N3 H2 #19 44 63 66 5 0.140 0.000 0.055
S1 C2 H2 N3 #3 44 63 5 66 -0.147 0.000 0.055
N3 C2 H2 S1 #1 66 63 5 44 0.148 0.000 0.055
N3 C4 C5 C7 #7 66 64 63 3 0.395 0.000 0.040
N3 C4 C7 C5 #5 66 64 3 63 -0.422 0.000 0.040
C5 C4 C7 N3 #3 63 64 3 66 0.433 0.000 0.040
S1 C5 C4 N6 #6 44 63 64 40 0.164 0.000 0.050
S1 C5 N6 C4 #4 44 63 40 64 -0.179 0.000 0.050
C4 C5 N6 S1 #1 64 63 40 44 0.200 0.000 0.050
C5 N6 H61 H62 #13 63 40 28 28 -26.052 -0.104 -0.007
C5 N6 H62 H61 #12 63 40 28 28 26.214 -0.105 -0.007
H61 N6 H62 C5 #5 28 40 28 63 -24.848 -0.095 -0.007
C4 C7 O8 O9 #9 64 3 7 6 0.313 0.000 0.127
C4 C7 O9 O8 #8 64 3 6 7 -0.282 0.000 0.127
O8 C7 O9 C4 #4 7 3 6 64 0.314 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3029
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.283 0.000 0.000 7.000 0.000
S1 C5 #5 C4 #4 N3 44 63 64 66 0 -0.612 0.001 0.000 7.000 0.000
S1 C5 #5 C4 #4 C7 44 63 64 3 0 178.912 0.003 0.000 7.000 0.000
S1 C5 #5 N6 #6 H61 44 63 40 28 0 -167.083 0.180 0.000 3.600 0.000
S1 C5 #5 N6 #6 H62 44 63 40 28 0 -17.495 0.325 0.000 3.600 0.000
C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.622 0.001 0.000 7.000 0.000
C2 S1 #1 C5 #5 N6 63 44 63 40 0 -179.188 0.001 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 63 66 64 63 0 0.225 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 C7 63 66 64 3 0 -179.311 0.001 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.544 0.001 0.000 7.000 0.000
N3 C4 #4 C5 #5 N6 66 64 63 40 0 179.175 0.001 0.000 7.000 0.000
N3 C4 #4 C7 #7 O8 66 64 3 7 1 175.191 0.018 0.000 2.500 0.000
N3 C4 #4 C7 #7 O9 66 64 3 6 1 -4.471 0.015 0.000 2.500 0.000
C4 N3 #3 C2 #2 H2 64 66 63 5 0 -179.882 0.000 0.000 7.000 0.000
C4 C5 #5 N6 #6 H61 64 63 40 28 0 13.149 0.186 0.000 3.600 0.000
C4 C5 #5 N6 #6 H62 64 63 40 28 0 162.738 0.317 0.000 3.600 0.000
C4 C7 #7 O9 #9 C10 64 3 6 1 2 179.654 0.000 0.000 5.500 0.000
C5 S1 #1 C2 #2 H2 63 44 63 5 0 179.620 0.000 0.000 7.000 0.000
C5 C4 #4 C7 #7 O8 63 64 3 7 1 -4.300 0.014 0.000 2.500 0.000
C5 C4 #4 C7 #7 O9 63 64 3 6 1 176.038 0.012 0.000 2.500 0.000
N6 C5 #5 C4 #4 C7 40 63 64 3 0 -1.300 0.004 0.000 7.000 0.000
C7 O9 #9 C10 #10 C11 3 6 1 1 0 86.320 -0.162 -0.547 0.000 0.320
C7 O9 #9 C10 #10 H101 3 6 1 5 0 -154.601 -0.088 0.572 0.000 -0.304
C7 O9 #9 C10 #10 H102 3 6 1 5 0 -37.994 0.421 0.572 0.000 -0.304
O8 C7 #7 O9 #9 C10 7 3 6 1 0 -0.006 -0.253 0.682 7.184 -0.935
O9 C10 #10 C11 #11 H111 6 1 1 5 0 55.931 0.229 -0.654 1.072 0.279
O9 C10 #10 C11 #11 H112 6 1 1 5 0 -62.566 0.368 -0.654 1.072 0.279
O9 C10 #10 C11 #11 H113 6 1 1 5 0 176.649 0.005 -0.654 1.072 0.279
H101 C10 #10 C11 #11 H111 5 1 1 5 0 -61.560 -0.862 0.284 -1.386 0.314
H101 C10 #10 C11 #11 H112 5 1 1 5 0 179.944 0.000 0.284 -1.386 0.314
H101 C10 #10 C11 #11 H113 5 1 1 5 0 59.158 -0.807 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H111 5 1 1 5 0 -179.822 0.000 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H112 5 1 1 5 0 61.682 -0.864 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H113 5 1 1 5 0 -59.103 -0.805 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.7373
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
35.800 6.409 17.892 -11.483 31.140 -1.750
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N6 #6 C2 #2 3.746 -0.044 0.184 -0.228 -13.230 4.055 0.068
N6 #6 N3 #3 3.662 -0.069 0.101 -0.169 33.528 3.767 0.070
C7 #7 S1 #1 3.977 -0.112 0.256 -0.368 -3.988 4.198 0.129
C7 #7 C2 #2 3.606 0.017 0.323 -0.306 12.524 4.095 0.067
C7 #7 N6 #6 3.078 0.604 1.292 -0.688 -56.722 3.938 0.070
O8 #8 S1 #1 4.599 -0.075 0.021 -0.096 3.257 4.040 0.113
O8 #8 N3 #3 3.636 -0.072 0.056 -0.128 21.773 3.559 0.074
O8 #8 C5 #5 2.930 0.979 1.775 -0.796 -5.907 3.916 0.061
O8 #8 N6 #6 2.920 0.562 1.231 -0.670 56.347 3.717 0.070
O9 #9 S1 #1 4.860 -0.060 0.011 -0.071 2.327 4.057 0.117
O9 #9 C2 #2 4.023 -0.061 0.047 -0.109 -7.996 3.936 0.063
O9 #9 N3 #3 2.726 0.974 1.853 -0.879 21.805 3.590 0.074
O9 #9 C5 #5 3.673 -0.047 0.149 -0.197 -3.567 3.936 0.063
C10 #10 N3 #3 4.158 -0.053 0.021 -0.074 -12.491 3.795 0.067
C10 #10 C4 #4 3.678 -0.020 0.239 -0.260 2.641 4.075 0.067
C10 #10 O8 #8 2.698 1.710 2.822 -1.111 -14.463 3.747 0.067
C11 #11 C4 #4 4.395 -0.056 0.025 -0.081 0.000 4.075 0.067
C11 #11 C7 #7 3.141 0.468 1.079 -0.611 0.000 3.961 0.068
C11 #11 O8 #8 3.265 0.038 0.365 -0.326 0.000 3.747 0.067
H61 #12 C4 #4 2.754 0.152 0.399 -0.247 5.016 3.403 0.031
H61 #12 C7 #7 2.833 0.036 0.213 -0.177 37.139 3.299 0.033
H61 #12 O8 #8 2.288 -0.015 0.044 -0.058 -32.390 2.443 0.019
H62 #13 S1 #1 2.820 -0.030 0.026 -0.056 -2.777 2.793 0.030
H62 #13 C4 #4 3.357 -0.031 0.037 -0.068 4.129 3.403 0.031
H101 #14 C7 #7 3.236 -0.001 0.116 -0.117 0.000 3.633 0.027
H102 #15 C4 #4 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #15 C7 #7 2.551 0.940 1.478 -0.539 0.000 3.633 0.027
H102 #15 O8 #8 2.436 0.640 1.136 -0.496 0.000 3.280 0.036
H111 #16 C7 #7 3.545 -0.027 0.038 -0.064 0.000 3.633 0.027
H111 #16 O9 #9 2.657 0.214 0.516 -0.303 0.000 3.325 0.035
H111 #16 H101 #14 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H111 #16 H102 #15 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H112 #17 C7 #7 2.951 0.124 0.336 -0.212 0.000 3.633 0.027
H112 #17 O8 #8 2.806 0.046 0.245 -0.200 0.000 3.280 0.036
H112 #17 O9 #9 2.715 0.143 0.406 -0.263 0.000 3.325 0.035
H112 #17 H101 #14 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H112 #17 H102 #15 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H113 #18 O9 #9 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H113 #18 H101 #14 2.488 0.050 0.187 -0.136 0.000 2.970 0.022
H113 #18 H102 #15 2.517 0.037 0.163 -0.127 0.000 2.970 0.022
H2 #19 C4 #4 3.252 0.029 0.163 -0.134 1.597 3.793 0.025
H2 #19 C5 #5 3.482 -0.014 0.072 -0.086 1.312 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DESYOP
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N11 #1 42 N21 #2 40 C11 #3 4 C21 #4 2
C31 #5 2 H211 #6 28 H221 #7 28 H311 #8 5
H321 #9 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N11 #1 NSP N21 #2 NC=C C11 #3 CSP C21 #4 C=C
C31 #5 C=C H211 #6 HNCC H221 #7 HNCC H311 #8 HC
H321 #9 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N11 #1 -0.557 N21 #2 -0.900 C11 #3 0.492 C21 #4 0.165
C31 #5 -0.300 H211 #6 0.400 H221 #7 0.400 H311 #8 0.150
H321 #9 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N11 #1 0.000 N21 #2 0.000 C11 #3 0.000 C21 #4 0.000
C31 #5 0.000 H211 #6 0.000 H221 #7 0.000 H311 #8 0.000
H321 #9 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.36673
Bond Stretching 0.26859
Angle Bending 0.66134
Out-of-Plane Bending -0.88116
Stretch-Bend 0.02397
Bond Torsion
Rotatable Bonds 1.97969
Ring Bonds 0.00000
Total Torsion 1.97969
Nonbonded
vdW Repulsion 5.21330
vdW Attraction -2.94814
Net vdW 2.26516
Electrostatic 22.04913
RMS gradient = 1.63E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N11 #1 C11 #3 42 4 0 1.161 1.160 0.001 0.001 16.582
N21 #2 C21 #4 40 2 0 1.380 1.370 0.010 0.043 6.110
N21 #2 H211 #6 40 28 0 1.019 1.018 0.001 0.001 6.576
N21 #2 H221 #7 40 28 0 1.016 1.018 -0.002 0.001 6.576
C11 #3 C21 #4 4 2 1 1.437 1.415 0.022 0.196 5.657
C21 #4 C31 #5 2 2 0 1.339 1.333 0.006 0.021 9.505
C31 #5 H311 #8 2 5 0 1.084 1.083 0.001 0.001 5.170
C31 #5 H321 #9 2 5 0 1.087 1.083 0.004 0.005 5.170
TOTAL BOND STRAIN ENERGY = 0.2686
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 N21 #2 H211 2 40 28 0 113.733 111.053 2.680 0.119 0.767
C21 N21 #2 H221 2 40 28 0 113.808 111.053 2.755 0.125 0.767
H211 N21 #2 H221 28 40 28 0 112.570 109.160 3.410 0.139 0.560
N11 C11 #3 C21 42 4 2 1 178.675 180.000 -1.325 0.018 0.474
N21 C21 #4 C11 40 2 4 1 115.681 114.355 1.326 0.041 1.083
N21 C21 #4 C31 40 2 2 0 123.820 126.830 -3.010 0.157 0.773
C11 C21 #4 C31 4 2 2 1 120.497 121.053 -0.556 0.006 0.902
C21 C31 #5 H311 2 2 5 0 121.454 121.004 0.450 0.002 0.535
C21 C31 #5 H321 2 2 5 0 121.507 121.004 0.503 0.003 0.535
H311 C31 #5 H321 5 2 5 0 117.033 119.523 -2.490 0.050 0.365
TOTAL ANGLE STRAIN ENERGY = 0.6613
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 N21 #2 H211 2 40 28 0 113.733 2.680 0.010 0.023 0.342
H211 N21 #2 C21 28 40 2 0 113.733 2.680 0.001 0.001 0.156
C21 N21 #2 H221 2 40 28 0 113.808 2.755 0.010 0.024 0.342
H221 N21 #2 C21 28 40 2 0 113.808 2.755 -0.002 -0.002 0.156
H211 N21 #2 H221 28 40 28 0 112.570 3.410 0.001 0.001 0.094
H221 N21 #2 H211 28 40 28 0 112.570 3.410 -0.002 -0.001 0.094
N21 C21 #4 C11 40 2 4 1 115.681 1.326 0.010 0.010 0.300
C11 C21 #4 N21 4 2 40 1 115.681 1.326 0.022 0.022 0.300
N21 C21 #4 C31 40 2 2 0 123.820 -3.010 0.010 -0.029 0.390
C31 C21 #4 N21 2 2 40 0 123.820 -3.010 0.006 -0.012 0.289
C11 C21 #4 C31 4 2 2 2 120.497 -0.556 0.022 -0.009 0.300
C31 C21 #4 C11 2 2 4 2 120.497 -0.556 0.006 -0.002 0.300
C21 C31 #5 H311 2 2 5 0 121.454 0.450 0.006 0.001 0.207
H311 C31 #5 C21 5 2 2 0 121.454 0.450 0.001 0.000 0.157
C21 C31 #5 H321 2 2 5 0 121.507 0.503 0.006 0.001 0.207
H321 C31 #5 C21 5 2 2 0 121.507 0.503 0.004 0.001 0.157
H311 C31 #5 H321 5 2 5 0 117.033 -2.490 0.001 -0.001 0.140
H321 C31 #5 H311 5 2 5 0 117.033 -2.490 0.004 -0.003 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0240
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C21 N21 H211 H221 #7 2 40 28 28 43.908 -0.296 -0.007
C21 N21 H221 H211 #6 2 40 28 28 -43.939 -0.296 -0.007
H211 N21 H221 C21 #4 28 40 28 2 43.433 -0.289 -0.007
N21 C21 C11 C31 #5 40 2 4 2 -0.378 0.000 0.020
N21 C21 C31 C11 #3 40 2 2 4 0.410 0.000 0.020
C11 C21 C31 N21 #2 4 2 2 40 -0.395 0.000 0.020
C21 C31 H311 H321 #9 2 2 5 5 -0.770 0.000 0.006
C21 C31 H321 H311 #8 2 2 5 5 0.770 0.000 0.006
H311 C31 H321 C21 #4 5 2 5 2 -0.737 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8812
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N21 C21 #4 C31 #5 H311 40 2 2 5 0 0.934 0.003 0.000 12.000 0.000
N21 C21 #4 C31 #5 H321 40 2 2 5 0 -179.970 0.000 0.000 12.000 0.000
C11 C21 #4 N21 #2 H211 4 2 40 28 2 -26.836 0.734 0.000 3.600 0.000
C11 C21 #4 N21 #2 H221 4 2 40 28 2 -157.548 0.525 0.000 3.600 0.000
C11 C21 #4 C31 #5 H311 4 2 2 5 0 -179.542 0.001 0.000 12.000 0.000
C11 C21 #4 C31 #5 H321 4 2 2 5 0 -0.445 0.001 0.000 12.000 0.000
C31 C21 #4 N21 #2 H211 2 2 40 28 0 152.709 0.562 0.000 3.756 -0.530
C31 C21 #4 N21 #2 H221 2 2 40 28 0 21.997 0.154 0.000 3.756 -0.530
TOTAL TORSION STRAIN ENERGY = 1.9797
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
26.294 2.265 5.213 -2.948 22.049 1.980
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N21 #2 N11 #1 3.424 0.019 0.350 -0.331 35.943 3.890 0.072
C31 #5 N11 #1 3.479 0.078 0.445 -0.368 11.794 4.055 0.068
H211 #6 C11 #3 2.493 0.617 1.073 -0.456 19.278 3.384 0.032
H211 #6 C31 #5 3.222 -0.027 0.063 -0.090 -9.135 3.403 0.031
H221 #7 C11 #3 3.255 -0.030 0.052 -0.081 14.835 3.384 0.032
H221 #7 C31 #5 2.571 0.442 0.827 -0.385 -11.402 3.403 0.031
H311 #8 N21 #2 2.682 0.442 0.816 -0.374 -12.308 3.563 0.030
H311 #8 C11 #3 3.409 -0.009 0.086 -0.096 5.315 3.763 0.025
H311 #8 H221 #7 2.448 0.008 0.108 -0.100 7.977 2.792 0.021
H321 #9 N11 #1 3.491 -0.029 0.039 -0.068 -7.837 3.563 0.030
H321 #9 N21 #2 3.384 -0.026 0.057 -0.083 -9.792 3.563 0.030
H321 #9 C11 #3 2.654 0.816 1.293 -0.478 6.798 3.763 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEWHOC
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 6
PI PAIR ON O OR S 7
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 N2 #2 9 O1 #3 6 O2 #4 7
O3 #5 7 O4 #6 6 O5 #7 6 C1 #8 3
C2 #9 3 C3 #10 3 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 1 C8 #15 37 C9 #16 37
C10 #17 37 C11 #18 1 C12 #19 1 H1 #20 24
H5 #21 5 H71 #22 5 H72 #23 5 H9 #24 5
H111 #25 5 H112 #26 5 H121 #27 5 H122 #28 5
H123 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C N2 #2 N=C O1 #3 OC=O O2 #4 O=CO
O3 #5 O=CR O4 #6 OC=C O5 #7 OC=C C1 #8 COO
C2 #9 C=N C3 #10 C=OR C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CR C8 #15 CB C9 #16 CB
C10 #17 CB C11 #18 CR C12 #19 CR H1 #20 HOCO
H5 #21 HC H71 #22 HC H72 #23 HC H9 #24 HC
H111 #25 HC H112 #26 HC H121 #27 HC H122 #28 HC
H123 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.427 N2 #2 -0.492 O1 #3 -0.650 O2 #4 -0.570
O3 #5 -0.570 O4 #6 -0.363 O5 #7 -0.363 C1 #8 0.720
C2 #9 0.450 C3 #10 0.484 C4 #11 0.086 C5 #12 -0.150
C6 #13 0.083 C7 #14 0.560 C8 #15 0.083 C9 #16 -0.150
C10 #17 0.100 C11 #18 0.369 C12 #19 0.000 H1 #20 0.500
H5 #21 0.150 H71 #22 0.000 H72 #23 0.000 H9 #24 0.150
H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000
H123 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000
H5 #21 0.000 H71 #22 0.000 H72 #23 0.000 H9 #24 0.000
H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000
H123 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 87.84014
Bond Stretching 3.21801
Angle Bending 20.66167
Out-of-Plane Bending -0.01241
Stretch-Bend 0.83103
Bond Torsion
Rotatable Bonds -0.85905
Ring Bonds 1.78627
Total Torsion 0.92722
Nonbonded
vdW Repulsion 67.33122
vdW Attraction -33.81973
Net vdW 33.51149
Electrostatic 28.70313
RMS gradient = 2.32E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 40 9 0 1.369 1.352 0.017 0.084 4.382
N1 #1 C10 #17 40 37 0 1.403 1.398 0.005 0.010 6.168
N1 #1 C11 #18 40 1 0 1.471 1.446 0.025 0.212 4.922
N2 #2 C2 #9 9 3 0 1.302 1.290 0.012 0.094 10.077
O1 #3 C1 #8 6 3 0 1.344 1.355 -0.011 0.052 5.801
O1 #3 H1 #20 6 24 0 0.988 0.981 0.007 0.028 7.403
O2 #4 C1 #8 7 3 0 1.218 1.222 -0.004 0.013 12.950
O3 #5 C3 #10 7 3 0 1.226 1.222 0.004 0.014 12.950
O4 #6 C6 #13 6 37 0 1.358 1.376 -0.018 0.136 5.614
O4 #6 C7 #14 6 1 0 1.443 1.418 0.025 0.222 5.047
O5 #7 C7 #14 6 1 0 1.444 1.418 0.026 0.228 5.047
O5 #7 C8 #15 6 37 0 1.360 1.376 -0.016 0.103 5.614
C1 #8 C2 #9 3 3 1 1.537 1.489 0.048 0.658 4.418
C2 #9 C3 #10 3 3 1 1.494 1.489 0.005 0.009 4.418
C3 #10 C4 #11 3 37 1 1.460 1.457 0.003 0.003 4.488
C4 #11 C5 #12 37 37 0 1.403 1.374 0.029 0.318 5.573
C4 #11 C10 #17 37 37 0 1.412 1.374 0.038 0.531 5.573
C5 #12 C6 #13 37 37 0 1.372 1.374 -0.002 0.001 5.573
C5 #12 H5 #21 37 5 0 1.085 1.084 0.001 0.000 5.306
C6 #13 C8 #15 37 37 0 1.372 1.374 -0.002 0.001 5.573
C7 #14 H71 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #14 H72 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #15 C9 #16 37 37 0 1.384 1.374 0.010 0.037 5.573
C9 #16 C10 #17 37 37 0 1.406 1.374 0.032 0.390 5.573
C9 #16 H9 #24 37 5 0 1.083 1.084 -0.001 0.000 5.306
C11 #18 C12 #19 1 1 0 1.521 1.508 0.013 0.053 4.258
C11 #18 H111 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #18 H112 #26 1 5 0 1.098 1.093 0.005 0.008 4.766
C12 #19 H121 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #19 H122 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #19 H123 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.2180
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C10 9 40 37 0 123.056 112.751 10.305 2.670 1.236
N2 N1 #1 C11 9 40 1 0 114.176 113.198 0.978 0.025 1.203
C10 N1 #1 C11 37 40 1 0 122.307 107.349 14.958 3.668 0.835
N1 N2 #2 C2 40 9 3 0 120.961 109.440 11.521 3.652 1.365
C1 O1 #3 H1 3 6 24 0 114.521 111.948 2.573 0.083 0.583
C6 O4 #6 C7 37 6 1 0 100.938 102.846 -1.908 0.087 1.075
C7 O5 #7 C8 1 6 37 0 100.954 102.846 -1.892 0.085 1.075
O1 C1 #8 O2 6 3 7 0 122.950 124.425 -1.475 0.056 1.155
O1 C1 #8 C2 6 3 3 1 114.940 103.030 11.910 2.666 0.935
O2 C1 #8 C2 7 3 3 1 122.109 117.024 5.085 0.503 0.919
N2 C2 #9 C1 9 3 3 1 117.610 115.704 1.906 0.082 1.050
N2 C2 #9 C3 9 3 3 1 120.719 115.704 5.015 0.559 1.050
C1 C2 #9 C3 3 3 3 2 121.671 121.775 -0.104 0.000 0.822
O3 C3 #10 C2 7 3 3 1 118.317 117.024 1.293 0.033 0.919
O3 C3 #10 C4 7 3 37 1 123.511 119.968 3.543 0.197 0.734
C2 C3 #10 C4 3 3 37 2 118.171 114.949 3.222 0.207 0.932
C3 C4 #11 C5 3 37 37 1 119.703 114.475 5.228 0.461 0.798
C3 C4 #11 C10 3 37 37 1 116.896 114.475 2.421 0.101 0.798
C5 C4 #11 C10 37 37 37 0 123.401 119.977 3.424 0.168 0.669
C4 C5 #12 C6 37 37 37 0 116.913 119.977 -3.064 0.141 0.669
C4 C5 #12 H5 37 37 5 0 122.025 120.571 1.454 0.026 0.563
C6 C5 #12 H5 37 37 5 0 121.063 120.571 0.492 0.003 0.563
O4 C6 #13 C5 6 37 37 0 126.078 116.495 9.583 1.818 0.968
O4 C6 #13 C8 6 37 37 0 112.564 116.495 -3.931 0.337 0.968
C5 C6 #13 C8 37 37 37 0 121.358 119.977 1.381 0.028 0.669
O4 C7 #14 O5 6 1 6 0 113.200 111.368 1.832 0.084 1.156
O4 C7 #14 H71 6 1 5 0 108.694 108.577 0.117 0.000 0.781
O4 C7 #14 H72 6 1 5 0 108.696 108.577 0.119 0.000 0.781
O5 C7 #14 H71 6 1 5 0 108.681 108.577 0.104 0.000 0.781
O5 C7 #14 H72 6 1 5 0 108.683 108.577 0.106 0.000 0.781
H71 C7 #14 H72 5 1 5 0 108.806 108.836 -0.030 0.000 0.516
O5 C8 #15 C6 6 37 37 0 112.343 116.495 -4.152 0.376 0.968
O5 C8 #15 C9 6 37 37 0 125.521 116.495 9.026 1.620 0.968
C6 C8 #15 C9 37 37 37 0 122.136 119.977 2.159 0.067 0.669
C8 C9 #16 C10 37 37 37 0 119.262 119.977 -0.715 0.008 0.669
C8 C9 #16 H9 37 37 5 0 118.157 120.571 -2.414 0.073 0.563
C10 C9 #16 H9 37 37 5 0 122.580 120.571 2.009 0.049 0.563
N1 C10 #17 C4 40 37 37 0 119.825 121.633 -1.808 0.076 1.045
N1 C10 #17 C9 40 37 37 0 123.240 121.633 1.607 0.058 1.045
C4 C10 #17 C9 37 37 37 0 116.930 119.977 -3.047 0.139 0.669
N1 C11 #18 C12 40 1 1 0 111.031 108.678 2.353 0.135 1.130
N1 C11 #18 H111 40 1 5 0 111.656 109.870 1.786 0.050 0.719
N1 C11 #18 H112 40 1 5 0 109.166 109.870 -0.704 0.008 0.719
C12 C11 #18 H111 1 1 5 0 111.001 110.549 0.452 0.003 0.636
C12 C11 #18 H112 1 1 5 0 108.566 110.549 -1.983 0.056 0.636
H111 C11 #18 H112 5 1 5 0 105.197 108.836 -3.639 0.154 0.516
C11 C12 #19 H121 1 1 5 0 110.214 110.549 -0.335 0.002 0.636
C11 C12 #19 H122 1 1 5 0 111.653 110.549 1.104 0.017 0.636
C11 C12 #19 H123 1 1 5 0 111.002 110.549 0.453 0.003 0.636
H121 C12 #19 H122 5 1 5 0 108.045 108.836 -0.791 0.007 0.516
H121 C12 #19 H123 5 1 5 0 108.096 108.836 -0.740 0.006 0.516
H122 C12 #19 H123 5 1 5 0 107.698 108.836 -1.138 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 20.6617
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C10 9 40 37 0 123.056 10.305 0.017 0.129 0.300
C10 N1 #1 N2 37 40 9 0 123.056 10.305 0.005 0.036 0.300
N2 N1 #1 C11 9 40 1 0 114.176 0.978 0.017 0.012 0.300
C11 N1 #1 N2 1 40 9 0 114.176 0.978 0.025 0.018 0.300
C10 N1 #1 C11 37 40 1 0 122.307 14.958 0.005 0.103 0.590
C11 N1 #1 C10 1 40 37 0 122.307 14.958 0.025 0.144 0.153
N1 N2 #2 C2 40 9 3 0 120.961 11.521 0.017 0.144 0.300
C2 N2 #2 N1 3 9 40 0 120.961 11.521 0.012 0.100 0.300
C1 O1 #3 H1 3 6 24 0 114.521 2.573 -0.011 -0.015 0.215
H1 O1 #3 C1 24 6 3 0 114.521 2.573 0.007 0.003 0.064
C6 O4 #6 C7 37 6 1 0 100.938 -1.908 -0.018 0.032 0.375
C7 O4 #6 C6 1 6 37 0 100.938 -1.908 0.025 -0.020 0.163
C7 O5 #7 C8 1 6 37 0 100.954 -1.892 0.026 -0.020 0.163
C8 O5 #7 C7 37 6 1 0 100.954 -1.892 -0.016 0.028 0.375
O1 C1 #8 O2 6 3 7 0 122.950 -1.475 -0.011 0.020 0.494
O2 C1 #8 O1 7 3 6 0 122.950 -1.475 -0.004 0.008 0.578
O1 C1 #8 C2 6 3 3 1 114.940 11.910 -0.011 -0.220 0.668
C2 C1 #8 O1 3 3 6 1 114.940 11.910 0.048 0.094 0.066
O2 C1 #8 C2 7 3 3 1 122.109 5.085 -0.004 -0.041 0.866
C2 C1 #8 O2 3 3 7 1 122.109 5.085 0.048 -0.057 -0.093
N2 C2 #9 C1 9 3 3 1 117.610 1.906 0.012 0.017 0.300
C1 C2 #9 N2 3 3 9 1 117.610 1.906 0.048 0.069 0.300
N2 C2 #9 C3 9 3 3 1 120.719 5.015 0.012 0.044 0.300
C3 C2 #9 N2 3 3 9 1 120.719 5.015 0.005 0.021 0.300
C1 C2 #9 C3 3 3 3 3 121.671 -0.104 0.048 -0.004 0.300
C3 C2 #9 C1 3 3 3 3 121.671 -0.104 0.005 0.000 0.300
O3 C3 #10 C2 7 3 3 1 118.317 1.293 0.004 0.011 0.866
C2 C3 #10 O3 3 3 7 1 118.317 1.293 0.005 -0.002 -0.093
O3 C3 #10 C4 7 3 37 2 123.511 3.543 0.004 0.025 0.707
C4 C3 #10 O3 37 3 7 2 123.511 3.543 0.003 0.000 0.007
C2 C3 #10 C4 3 3 37 3 118.171 3.222 0.005 0.013 0.300
C4 C3 #10 C2 37 3 3 3 118.171 3.222 0.003 0.007 0.300
C3 C4 #11 C5 3 37 37 1 119.703 5.228 0.003 0.007 0.179
C5 C4 #11 C3 37 37 3 1 119.703 5.228 0.029 0.083 0.217
C3 C4 #11 C10 3 37 37 1 116.896 2.421 0.003 0.003 0.179
C10 C4 #11 C3 37 37 3 1 116.896 2.421 0.038 0.050 0.217
C5 C4 #11 C10 37 37 37 0 123.401 3.424 0.029 -0.102 -0.411
C10 C4 #11 C5 37 37 37 0 123.401 3.424 0.038 -0.134 -0.411
C4 C5 #12 C6 37 37 37 0 116.913 -3.064 0.029 0.092 -0.411
C6 C5 #12 C4 37 37 37 0 116.913 -3.064 -0.002 -0.005 -0.411
C4 C5 #12 H5 37 37 5 0 122.025 1.454 0.029 0.026 0.250
H5 C5 #12 C4 5 37 37 0 122.025 1.454 0.001 0.001 0.279
C6 C5 #12 H5 37 37 5 0 121.063 0.492 -0.002 -0.001 0.250
H5 C5 #12 C6 5 37 37 0 121.063 0.492 0.001 0.000 0.279
O4 C6 #13 C5 6 37 37 0 126.078 9.583 -0.018 -0.361 0.830
C5 C6 #13 O4 37 37 6 0 126.078 9.583 -0.002 -0.014 0.339
O4 C6 #13 C8 6 37 37 0 112.564 -3.931 -0.018 0.148 0.830
C8 C6 #13 O4 37 37 6 0 112.564 -3.931 -0.002 0.006 0.339
C5 C6 #13 C8 37 37 37 0 121.358 1.381 -0.002 0.002 -0.411
C8 C6 #13 C5 37 37 37 0 121.358 1.381 -0.002 0.003 -0.411
O4 C7 #14 O5 6 1 6 0 113.200 1.832 0.025 0.037 0.320
O5 C7 #14 O4 6 1 6 0 113.200 1.832 0.026 0.038 0.320
O4 C7 #14 H71 6 1 5 0 108.694 0.117 0.025 0.003 0.436
H71 C7 #14 O4 5 1 6 0 108.694 0.117 0.003 0.000 0.013
O4 C7 #14 H72 6 1 5 0 108.696 0.119 0.025 0.003 0.436
H72 C7 #14 O4 5 1 6 0 108.696 0.119 0.003 0.000 0.013
O5 C7 #14 H71 6 1 5 0 108.681 0.104 0.026 0.003 0.436
H71 C7 #14 O5 5 1 6 0 108.681 0.104 0.003 0.000 0.013
O5 C7 #14 H72 6 1 5 0 108.683 0.106 0.026 0.003 0.436
H72 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013
H71 C7 #14 H72 5 1 5 0 108.806 -0.030 0.003 0.000 0.115
H72 C7 #14 H71 5 1 5 0 108.806 -0.030 0.003 0.000 0.115
O5 C8 #15 C6 6 37 37 0 112.343 -4.152 -0.016 0.136 0.830
C6 C8 #15 O5 37 37 6 0 112.343 -4.152 -0.002 0.007 0.339
O5 C8 #15 C9 6 37 37 0 125.521 9.026 -0.016 -0.296 0.830
C9 C8 #15 O5 37 37 6 0 125.521 9.026 0.010 0.075 0.339
C6 C8 #15 C9 37 37 37 0 122.136 2.159 -0.002 0.004 -0.411
C9 C8 #15 C6 37 37 37 0 122.136 2.159 0.010 -0.022 -0.411
C8 C9 #16 C10 37 37 37 0 119.262 -0.715 0.010 0.007 -0.411
C10 C9 #16 C8 37 37 37 0 119.262 -0.715 0.032 0.024 -0.411
C8 C9 #16 H9 37 37 5 0 118.157 -2.414 0.010 -0.015 0.250
H9 C9 #16 C8 5 37 37 0 118.157 -2.414 -0.001 0.001 0.279
C10 C9 #16 H9 37 37 5 0 122.580 2.009 0.032 0.041 0.250
H9 C9 #16 C10 5 37 37 0 122.580 2.009 -0.001 -0.001 0.279
N1 C10 #17 C4 40 37 37 0 119.825 -1.808 0.005 -0.019 0.901
C4 C10 #17 N1 37 37 40 0 119.825 -1.808 0.038 -0.074 0.429
N1 C10 #17 C9 40 37 37 0 123.240 1.607 0.005 0.017 0.901
C9 C10 #17 N1 37 37 40 0 123.240 1.607 0.032 0.056 0.429
C4 C10 #17 C9 37 37 37 0 116.930 -3.047 0.038 0.119 -0.411
C9 C10 #17 C4 37 37 37 0 116.930 -3.047 0.032 0.101 -0.411
N1 C11 #18 C12 40 1 1 0 111.031 2.353 0.025 0.044 0.300
C12 C11 #18 N1 1 1 40 0 111.031 2.353 0.013 0.024 0.300
N1 C11 #18 H111 40 1 5 0 111.656 1.786 0.025 0.038 0.335
H111 C11 #18 N1 5 1 40 0 111.656 1.786 0.002 0.000 0.023
N1 C11 #18 H112 40 1 5 0 109.166 -0.704 0.025 -0.015 0.335
H112 C11 #18 N1 5 1 40 0 109.166 -0.704 0.005 0.000 0.023
C12 C11 #18 H111 1 1 5 0 111.001 0.452 0.013 0.003 0.227
H111 C11 #18 C12 5 1 1 0 111.001 0.452 0.002 0.000 0.070
C12 C11 #18 H112 1 1 5 0 108.566 -1.983 0.013 -0.015 0.227
H112 C11 #18 C12 5 1 1 0 108.566 -1.983 0.005 -0.002 0.070
H111 C11 #18 H112 5 1 5 0 105.197 -3.639 0.002 -0.002 0.115
H112 C11 #18 H111 5 1 5 0 105.197 -3.639 0.005 -0.005 0.115
C11 C12 #19 H121 1 1 5 0 110.214 -0.335 0.013 -0.003 0.227
H121 C12 #19 C11 5 1 1 0 110.214 -0.335 0.001 0.000 0.070
C11 C12 #19 H122 1 1 5 0 111.653 1.104 0.013 0.008 0.227
H122 C12 #19 C11 5 1 1 0 111.653 1.104 0.001 0.000 0.070
C11 C12 #19 H123 1 1 5 0 111.002 0.453 0.013 0.003 0.227
H123 C12 #19 C11 5 1 1 0 111.002 0.453 0.002 0.000 0.070
H121 C12 #19 H122 5 1 5 0 108.045 -0.791 0.001 0.000 0.115
H122 C12 #19 H121 5 1 5 0 108.045 -0.791 0.001 0.000 0.115
H121 C12 #19 H123 5 1 5 0 108.096 -0.740 0.001 0.000 0.115
H123 C12 #19 H121 5 1 5 0 108.096 -0.740 0.002 0.000 0.115
H122 C12 #19 H123 5 1 5 0 107.698 -1.138 0.001 0.000 0.115
H123 C12 #19 H122 5 1 5 0 107.698 -1.138 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8310
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C10 C11 #18 9 40 37 1 6.966 -0.005 -0.005
N2 N1 C11 C10 #17 9 40 1 37 -6.398 -0.004 -0.005
C10 N1 C11 N2 #2 37 40 1 9 6.908 -0.005 -0.005
O1 C1 O2 C2 #9 6 3 7 3 0.000 0.000 0.127
O1 C1 C2 O2 #4 6 3 3 7 0.000 0.000 0.127
O2 C1 C2 O1 #3 7 3 3 6 0.000 0.000 0.127
N2 C2 C1 C3 #10 9 3 3 3 0.161 0.000 0.130
N2 C2 C3 C1 #8 9 3 3 3 -0.166 0.000 0.130
C1 C2 C3 N2 #2 3 3 3 9 0.168 0.000 0.130
O3 C3 C2 C4 #11 7 3 3 37 -0.328 0.000 0.130
O3 C3 C4 C2 #9 7 3 37 3 0.347 0.000 0.130
C2 C3 C4 O3 #5 3 3 37 7 -0.328 0.000 0.130
C3 C4 C5 C10 #17 3 37 37 37 0.000 0.000 0.027
C3 C4 C10 C5 #12 3 37 37 37 0.000 0.000 0.027
C5 C4 C10 C3 #10 37 37 37 3 0.000 0.000 0.027
C4 C5 C6 H5 #21 37 37 37 5 -0.058 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.061 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.060 0.000 0.015
O4 C6 C5 C8 #15 6 37 37 37 0.000 0.000 0.048
O4 C6 C8 C5 #12 6 37 37 37 0.000 0.000 0.048
C5 C6 C8 O4 #6 37 37 37 6 0.000 0.000 0.048
O5 C8 C6 C9 #16 6 37 37 37 0.000 0.000 0.048
O5 C8 C9 C6 #13 6 37 37 37 0.000 0.000 0.048
C6 C8 C9 O5 #7 37 37 37 6 0.000 0.000 0.048
C8 C9 C10 H9 #24 37 37 37 5 -0.139 0.000 0.015
C8 C9 H9 C10 #17 37 37 5 37 0.138 0.000 0.015
C10 C9 H9 C8 #15 37 37 5 37 -0.144 0.000 0.015
N1 C10 C4 C9 #16 40 37 37 37 -0.677 0.000 0.046
N1 C10 C9 C4 #11 40 37 37 37 0.703 0.000 0.046
C4 C10 C9 N1 #1 37 37 37 40 -0.659 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0124
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C2 #9 C1 40 9 3 3 0 -179.831 0.000 0.000 16.000 0.000
N1 N2 #2 C2 #9 C3 40 9 3 3 0 0.357 0.001 0.000 16.000 0.000
N1 C10 #17 C4 #11 C3 40 37 37 3 0 -0.848 0.002 0.000 7.000 0.000
N1 C10 #17 C4 #11 C5 40 37 37 37 0 179.111 0.002 0.000 7.000 0.000
N1 C10 #17 C9 #16 C8 40 37 37 37 0 -179.247 0.001 0.000 7.000 0.000
N1 C10 #17 C9 #16 H9 40 37 37 5 0 0.918 0.002 0.000 7.000 0.000
N1 C11 #18 C12 #19 H121 40 1 1 5 0 -178.124 0.001 0.000 0.000 0.300
N1 C11 #18 C12 #19 H122 40 1 1 5 0 61.788 0.001 0.000 0.000 0.300
N1 C11 #18 C12 #19 H123 40 1 1 5 0 -58.395 0.001 0.000 0.000 0.300
N2 N1 #1 C10 #17 C4 9 40 37 37 0 5.862 0.042 0.000 4.000 0.000
N2 N1 #1 C10 #17 C9 9 40 37 37 0 -174.948 0.031 0.000 4.000 0.000
N2 N1 #1 C11 #18 C12 9 40 1 1 0 89.188 0.120 0.000 0.000 0.250
N2 N1 #1 C11 #18 H111 9 40 1 5 0 -146.354 0.149 0.000 0.000 0.250
N2 N1 #1 C11 #18 H112 9 40 1 5 0 -30.466 0.122 0.000 0.000 0.250
N2 C2 #9 C1 #8 O1 9 3 3 6 1 174.990 0.005 0.000 0.600 0.000
N2 C2 #9 C1 #8 O2 9 3 3 7 1 -4.980 0.005 0.000 0.600 0.000
N2 C2 #9 C3 #10 O3 9 3 3 7 1 -176.006 0.003 0.000 0.600 0.000
N2 C2 #9 C3 #10 C4 9 3 3 37 1 4.366 0.003 0.000 0.600 0.000
O1 C1 #8 C2 #9 C3 6 3 3 3 1 -5.200 0.005 0.000 0.600 0.000
O2 C1 #8 O1 #3 H1 7 3 6 24 0 -178.438 0.005 1.662 6.152 -0.058
O2 C1 #8 C2 #9 C3 7 3 3 3 1 174.830 0.005 0.000 0.600 0.000
O3 C3 #10 C2 #9 C1 7 3 3 3 1 4.190 0.003 0.000 0.600 0.000
O3 C3 #10 C4 #11 C5 7 3 37 37 1 -3.488 0.008 0.000 2.256 0.000
O3 C3 #10 C4 #11 C10 7 3 37 37 1 176.474 0.009 0.000 2.256 0.000
O4 C6 #13 C5 #12 C4 6 37 37 37 0 179.891 0.000 0.000 7.000 0.000
O4 C6 #13 C5 #12 H5 6 37 37 5 0 -0.042 0.000 0.000 7.000 0.000
O4 C6 #13 C8 #15 O5 6 37 37 6 0 -0.002 0.000 0.000 7.000 0.000
O4 C6 #13 C8 #15 C9 6 37 37 37 0 179.946 0.000 0.000 7.000 0.000
O4 C7 #14 O5 #7 C8 6 1 6 37 5 -0.035 0.400 0.000 -0.200 0.400
O5 C7 #14 O4 #6 C6 6 1 6 37 5 0.034 0.400 0.000 -0.200 0.400
O5 C8 #15 C6 #13 C5 6 37 37 37 0 179.972 0.000 0.000 7.000 0.000
O5 C8 #15 C9 #16 C10 6 37 37 37 0 -179.921 0.000 0.000 7.000 0.000
O5 C8 #15 C9 #16 H9 6 37 37 5 0 -0.078 0.000 0.000 7.000 0.000
C1 C2 #9 C3 #10 C4 3 3 3 37 1 -175.438 0.004 0.000 0.600 0.000
C2 N2 #2 N1 #1 C10 3 9 40 37 0 -5.630 0.035 0.000 3.600 0.000
C2 N2 #2 N1 #1 C11 3 9 40 1 0 -177.990 0.004 0.000 3.600 0.000
C2 C1 #8 O1 #3 H1 3 3 6 24 2 1.592 1.760 1.663 4.073 0.094
C2 C3 #10 C4 #11 C5 3 3 37 37 1 176.119 0.011 0.000 2.500 0.000
C2 C3 #10 C4 #11 C10 3 3 37 37 1 -3.920 0.012 0.000 2.500 0.000
C3 C4 #11 C5 #12 C6 3 37 37 37 0 -179.855 0.000 0.000 7.000 0.000
C3 C4 #11 C5 #12 H5 3 37 37 5 0 0.076 0.000 0.000 7.000 0.000
C3 C4 #11 C10 #17 C9 3 37 37 37 0 179.911 0.000 0.000 7.000 0.000
C4 C5 #12 C6 #13 C8 37 37 37 37 0 -0.079 0.000 0.000 7.000 0.000
C4 C10 #17 N1 #1 C11 37 37 40 1 0 177.612 0.009 0.000 4.336 0.370
C4 C10 #17 C9 #16 C8 37 37 37 37 0 -0.034 0.000 0.000 7.000 0.000
C4 C10 #17 C9 #16 H9 37 37 37 5 0 -179.870 0.000 0.000 7.000 0.000
C5 C4 #11 C10 #17 C9 37 37 37 37 0 -0.129 0.000 0.000 7.000 0.000
C5 C6 #13 O4 #6 C7 37 37 6 1 0 -179.991 0.000 0.000 4.382 0.000
C5 C6 #13 C8 #15 C9 37 37 37 37 0 -0.080 0.000 0.000 7.000 0.000
C6 O4 #6 C7 #14 H71 37 6 1 5 0 120.892 0.106 0.000 0.000 0.106
C6 O4 #6 C7 #14 H72 37 6 1 5 0 -120.829 0.106 0.000 0.000 0.106
C6 C5 #12 C4 #11 C10 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000
C6 C8 #15 O5 #7 C7 37 37 6 1 5 0.022 0.000 0.000 3.600 0.000
C6 C8 #15 C9 #16 C10 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000
C6 C8 #15 C9 #16 H9 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000
C7 O4 #6 C6 #13 C8 1 6 37 37 5 -0.019 0.000 0.000 3.600 0.000
C7 O5 #7 C8 #15 C9 1 6 37 37 0 -179.924 0.000 0.000 4.382 0.000
C8 O5 #7 C7 #14 H71 37 6 1 5 0 -120.900 0.106 0.000 0.000 0.106
C8 O5 #7 C7 #14 H72 37 6 1 5 0 120.835 0.106 0.000 0.000 0.106
C8 C6 #13 C5 #12 H5 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000
C9 C10 #17 N1 #1 C11 37 37 40 1 0 -3.198 0.381 0.000 4.336 0.370
C10 N1 #1 C11 #18 C12 37 40 1 1 0 -83.236 0.082 0.000 0.000 0.250
C10 N1 #1 C11 #18 H111 37 40 1 5 0 41.222 0.073 0.000 0.000 0.329
C10 N1 #1 C11 #18 H112 37 40 1 5 0 157.109 0.105 0.000 0.000 0.329
C10 C4 #11 C5 #12 H5 37 37 37 5 0 -179.883 0.000 0.000 7.000 0.000
H111 C11 #18 C12 #19 H121 5 1 1 5 0 57.048 -0.755 0.284 -1.386 0.314
H111 C11 #18 C12 #19 H122 5 1 1 5 0 -63.040 -0.893 0.284 -1.386 0.314
H111 C11 #18 C12 #19 H123 5 1 1 5 0 176.777 -0.002 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H121 5 1 1 5 0 -58.112 -0.781 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H122 5 1 1 5 0 -178.200 -0.001 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H123 5 1 1 5 0 61.617 -0.863 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.9272
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
61.356 33.511 67.331 -33.820 28.703 -0.859
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 N2 #2 3.597 -0.071 0.098 -0.169 21.837 3.682 0.073
O2 #4 N1 #1 4.160 -0.051 0.016 -0.067 19.203 3.717 0.070
O2 #4 N2 #2 2.792 0.872 1.694 -0.822 24.578 3.655 0.072
O3 #5 N1 #1 3.993 -0.060 0.028 -0.087 19.997 3.717 0.070
O3 #5 N2 #2 3.513 -0.067 0.119 -0.186 19.605 3.655 0.072
O3 #5 O1 #3 2.537 1.977 3.256 -1.278 47.553 3.526 0.076
C1 #8 N1 #1 3.717 -0.059 0.145 -0.203 -20.332 3.938 0.070
C1 #8 O3 #5 2.893 0.764 1.502 -0.737 -34.729 3.776 0.066
C3 #10 N1 #1 2.771 2.327 3.675 -1.348 -18.241 3.938 0.070
C3 #10 O1 #3 2.891 0.861 1.649 -0.788 -26.633 3.799 0.067
C3 #10 O2 #4 3.756 -0.066 0.070 -0.136 -18.043 3.776 0.066
C4 #11 N2 #2 2.855 1.974 3.176 -1.202 -3.636 4.015 0.066
C4 #11 O1 #3 4.347 -0.048 0.017 -0.065 -4.231 3.936 0.063
C4 #11 O4 #6 3.660 -0.045 0.156 -0.201 -2.098 3.936 0.063
C4 #11 O5 #7 4.075 -0.060 0.040 -0.100 -2.515 3.936 0.063
C4 #11 C1 #8 3.958 -0.064 0.103 -0.167 3.857 4.095 0.067
C5 #12 N1 #1 3.743 -0.043 0.186 -0.229 4.207 4.055 0.068
C5 #12 N2 #2 4.257 -0.059 0.031 -0.090 5.690 4.015 0.066
C5 #12 O3 #5 2.840 1.443 2.416 -0.972 7.369 3.916 0.061
C5 #12 O5 #7 3.561 -0.022 0.219 -0.241 3.750 3.936 0.063
C5 #12 C2 #9 3.822 -0.050 0.160 -0.210 -4.342 4.095 0.067
C6 #13 N1 #1 4.203 -0.065 0.043 -0.107 -2.751 4.055 0.068
C6 #13 O3 #5 4.205 -0.052 0.024 -0.076 -3.670 3.916 0.061
C6 #13 C3 #10 3.709 -0.025 0.230 -0.255 2.644 4.095 0.067
C7 #14 C4 #11 4.465 -0.053 0.020 -0.073 3.551 4.075 0.067
C7 #14 C5 #12 3.512 0.064 0.414 -0.350 -5.873 4.075 0.067
C8 #15 N1 #1 3.714 -0.037 0.204 -0.241 -2.331 4.055 0.068
C8 #15 C3 #10 4.182 -0.066 0.051 -0.117 3.132 4.095 0.067
C8 #15 C4 #11 2.722 5.073 7.259 -2.186 0.639 4.193 0.068
C9 #16 N2 #2 3.730 -0.047 0.168 -0.215 4.862 4.015 0.066
C9 #16 O4 #6 3.577 -0.027 0.207 -0.234 3.734 3.936 0.063
C9 #16 C2 #9 4.212 -0.065 0.047 -0.111 -5.260 4.095 0.067
C9 #16 C3 #10 3.724 -0.029 0.219 -0.248 -4.788 4.095 0.067
C9 #16 C5 #12 2.822 3.599 5.339 -1.741 1.951 4.193 0.068
C9 #16 C7 #14 3.524 0.056 0.399 -0.343 -5.854 4.075 0.067
C10 #17 O3 #5 3.592 -0.034 0.180 -0.214 -3.898 3.916 0.061
C10 #17 O4 #6 4.150 -0.057 0.032 -0.089 -2.866 3.936 0.063
C10 #17 O5 #7 3.692 -0.050 0.140 -0.190 -2.412 3.936 0.063
C10 #17 C1 #8 4.341 -0.060 0.031 -0.091 5.445 4.095 0.067
C10 #17 C2 #9 2.806 2.963 4.496 -1.533 3.924 4.095 0.067
C10 #17 C6 #13 2.802 3.866 5.690 -1.823 0.721 4.193 0.068
C10 #17 C7 #14 4.520 -0.050 0.017 -0.067 4.069 4.075 0.067
C11 #18 C2 #9 3.607 -0.031 0.218 -0.249 11.310 3.961 0.068
C11 #18 C3 #10 4.239 -0.059 0.028 -0.087 13.826 3.961 0.068
C11 #18 C4 #11 3.801 -0.050 0.160 -0.210 2.058 4.075 0.067
C11 #18 C8 #15 4.344 -0.058 0.029 -0.088 2.301 4.075 0.067
C11 #18 C9 #16 2.961 1.538 2.587 -1.049 -4.579 4.075 0.067
C12 #19 N2 #2 3.189 0.231 0.716 -0.485 0.000 3.867 0.069
C12 #19 C2 #9 4.335 -0.054 0.021 -0.075 0.000 3.961 0.068
C12 #19 C4 #11 4.495 -0.051 0.019 -0.070 0.000 4.075 0.067
C12 #19 C9 #16 3.498 0.075 0.434 -0.359 0.000 4.075 0.067
C12 #19 C10 #17 3.268 0.379 0.936 -0.557 0.000 4.075 0.067
H1 #20 O3 #5 1.678 0.822 1.252 -0.430 -54.773 2.443 0.019
H1 #20 C2 #9 2.453 0.571 1.017 -0.446 22.391 3.299 0.033
H1 #20 C3 #10 2.355 0.931 1.509 -0.578 33.398 3.299 0.033
H5 #21 O3 #5 2.590 0.267 0.602 -0.335 -10.754 3.280 0.036
H5 #21 O4 #6 2.737 0.122 0.372 -0.250 -4.859 3.325 0.035
H5 #21 C3 #10 2.724 0.430 0.784 -0.354 6.516 3.633 0.027
H5 #21 C8 #15 3.378 -0.001 0.104 -0.104 0.899 3.793 0.025
H5 #21 C9 #16 3.907 -0.024 0.017 -0.040 -1.888 3.793 0.025
H5 #21 C10 #17 3.463 -0.012 0.077 -0.089 1.063 3.793 0.025
H71 #22 C6 #13 2.914 0.276 0.547 -0.272 0.000 3.793 0.025
H71 #22 C8 #15 2.916 0.273 0.543 -0.270 0.000 3.793 0.025
H72 #23 C6 #13 2.913 0.276 0.548 -0.272 0.000 3.793 0.025
H72 #23 C8 #15 2.915 0.273 0.544 -0.271 0.000 3.793 0.025
H9 #24 N1 #1 2.771 0.279 0.582 -0.304 -5.656 3.563 0.030
H9 #24 O5 #7 2.690 0.172 0.452 -0.280 -4.943 3.325 0.035
H9 #24 C4 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H9 #24 C5 #12 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H9 #24 C6 #13 3.372 0.000 0.106 -0.106 0.901 3.793 0.025
H9 #24 C11 #18 2.681 0.478 0.856 -0.378 6.733 3.599 0.028
H9 #24 C12 #19 3.089 0.032 0.183 -0.152 0.000 3.599 0.028
H111 #25 N2 #2 3.263 -0.024 0.073 -0.097 0.000 3.489 0.031
H111 #25 C8 #15 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025
H111 #25 C9 #16 2.726 0.646 1.062 -0.415 0.000 3.793 0.025
H111 #25 C10 #17 2.742 0.605 1.006 -0.401 0.000 3.793 0.025
H111 #25 H9 #24 2.166 0.476 0.808 -0.332 0.000 2.970 0.022
H112 #26 N2 #2 2.475 0.953 1.526 -0.573 0.000 3.489 0.031
H112 #26 C2 #9 3.761 -0.026 0.018 -0.044 0.000 3.633 0.027
H112 #26 C9 #16 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025
H112 #26 C10 #17 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H121 #27 N1 #1 3.413 -0.027 0.051 -0.079 0.000 3.563 0.030
H121 #27 H111 #25 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H121 #27 H112 #26 2.463 0.064 0.209 -0.146 0.000 2.970 0.022
H122 #28 N1 #1 2.760 0.296 0.607 -0.311 0.000 3.563 0.030
H122 #28 N2 #2 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031
H122 #28 C9 #16 3.003 0.174 0.398 -0.224 0.000 3.793 0.025
H122 #28 C10 #17 3.081 0.111 0.301 -0.190 0.000 3.793 0.025
H122 #28 H9 #24 2.592 0.011 0.116 -0.105 0.000 2.970 0.022
H122 #28 H111 #25 2.551 0.024 0.140 -0.116 0.000 2.970 0.022
H122 #28 H112 #26 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H123 #29 N1 #1 2.724 0.357 0.695 -0.338 0.000 3.563 0.030
H123 #29 N2 #2 2.985 0.039 0.212 -0.172 0.000 3.489 0.031
H123 #29 C10 #17 3.657 -0.023 0.039 -0.062 0.000 3.793 0.025
H123 #29 H111 #25 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H123 #29 H112 #26 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEWJEU
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 21
SUBRING 1 has 8 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 N1 #2 40 C1 #3 2 C2 #4 2
C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5
H2 #9 5 H31 #10 5 H32 #11 5 H33 #12 5
H41 #13 5 H42 #14 5 H43 #15 5 H51 #16 5
H52 #17 5 H53 #18 5 C2B #19 2 C1B #20 2
N1B #21 40 H2B #22 5 H1B #23 5 SI1B #24 19
C3B #25 1 C4B #26 1 C5B #27 1 H31B #28 5
H32B #29 5 H33B #30 5 H41B #31 5 H42B #32 5
H43B #33 5 H51B #34 5 H52B #35 5 H53B #36 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI N1 #2 NC=C C1 #3 C=C C2 #4 C=C
C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC
H2 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC
H41 #13 HC H42 #14 HC H43 #15 HC H51 #16 HC
H52 #17 HC H53 #18 HC C2B #19 C=C C1B #20 C=C
N1B #21 NC=C H2B #22 HC H1B #23 HC SI1B #24 SI
C3B #25 CR C4B #26 CR C5B #27 CR H31B #28 HC
H32B #29 HC H33B #30 HC H41B #31 HC H42B #32 HC
H43B #33 HC H51B #34 HC H52B #35 HC H53B #36 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.600 N1 #2 -0.558 C1 #3 -0.050 C2 #4 -0.050
C3 #5 -0.081 C4 #6 -0.081 C5 #7 -0.081 H1 #8 0.150
H2 #9 0.150 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000
H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000
H52 #17 0.000 H53 #18 0.000 C2B #19 -0.050 C1B #20 -0.050
N1B #21 -0.558 H2B #22 0.150 H1B #23 0.150 SI1B #24 0.600
C3B #25 -0.081 C4B #26 -0.081 C5B #27 -0.081 H31B #28 0.000
H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000
H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000
H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000
H52 #17 0.000 H53 #18 0.000 C2B #19 0.000 C1B #20 0.000
N1B #21 0.000 H2B #22 0.000 H1B #23 0.000 SI1B #24 0.000
C3B #25 0.000 C4B #26 0.000 C5B #27 0.000 H31B #28 0.000
H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000
H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 45.49318
Bond Stretching 6.59675
Angle Bending 7.72062
Out-of-Plane Bending 0.00000
Stretch-Bend -5.23003
Bond Torsion
Rotatable Bonds 1.37913
Ring Bonds 0.00000
Total Torsion 1.37913
Nonbonded
vdW Repulsion 44.45442
vdW Attraction -26.66142
Net vdW 17.79300
Electrostatic 17.23370
RMS gradient = 1.51E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 N1 #2 19 40 0 1.747 1.686 0.061 1.054 4.470
SI1 #1 C3 #5 19 1 0 1.862 1.830 0.032 0.200 2.866
SI1 #1 C4 #6 19 1 0 1.865 1.830 0.035 0.236 2.866
SI1 #1 C5 #7 19 1 0 1.865 1.830 0.035 0.236 2.866
N1 #2 C1 #3 40 2 0 1.410 1.370 0.040 0.663 6.110
N1 #2 C2 #4 40 2 0 1.413 1.370 0.043 0.754 6.110
C1 #3 H1 #8 2 5 0 1.085 1.083 0.002 0.001 5.170
C1 #3 C2B #19 2 2 0 1.348 1.333 0.015 0.146 9.505
C2 #4 H2 #9 2 5 0 1.086 1.083 0.003 0.003 5.170
C2 #4 C1B #20 2 2 0 1.348 1.333 0.015 0.146 9.505
C3 #5 H31 #10 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #6 H41 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H42 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #6 H43 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H51 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H52 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 H53 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C2B #19 N1B #21 2 40 0 1.413 1.370 0.043 0.754 6.110
C2B #19 H2B #22 2 5 0 1.086 1.083 0.003 0.003 5.170
C1B #20 N1B #21 2 40 0 1.410 1.370 0.040 0.662 6.110
C1B #20 H1B #23 2 5 0 1.085 1.083 0.002 0.001 5.170
N1B #21 SI1B #24 40 19 0 1.747 1.686 0.061 1.054 4.470
SI1B #24 C3B #25 19 1 0 1.862 1.830 0.032 0.200 2.866
SI1B #24 C4B #26 19 1 0 1.865 1.830 0.035 0.236 2.866
SI1B #24 C5B #27 19 1 0 1.865 1.830 0.035 0.236 2.866
C3B #25 H31B #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C3B #25 H32B #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C3B #25 H33B #30 1 5 0 1.095 1.093 0.002 0.001 4.766
C4B #26 H41B #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C4B #26 H42B #32 1 5 0 1.094 1.093 0.001 0.001 4.766
C4B #26 H43B #33 1 5 0 1.094 1.093 0.001 0.001 4.766
C5B #27 H51B #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C5B #27 H52B #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C5B #27 H53B #36 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 6.5967
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C3 40 19 1 0 110.696 108.858 1.838 0.055 0.754
N1 SI1 #1 C4 40 19 1 0 107.333 108.858 -1.525 0.039 0.754
N1 SI1 #1 C5 40 19 1 0 107.334 108.858 -1.524 0.039 0.754
C3 SI1 #1 C4 1 19 1 0 110.207 113.339 -3.132 0.135 0.616
C3 SI1 #1 C5 1 19 1 0 110.207 113.339 -3.132 0.135 0.616
C4 SI1 #1 C5 1 19 1 0 110.990 113.339 -2.349 0.076 0.616
SI1 N1 #2 C1 19 40 2 0 124.229 128.087 -3.858 0.245 0.732
SI1 N1 #2 C2 19 40 2 0 122.251 128.087 -5.836 0.569 0.732
C1 N1 #2 C2 2 40 2 0 113.520 120.651 -7.131 1.167 0.997
N1 C1 #3 H1 40 2 5 0 116.651 112.322 4.329 0.226 0.568
N1 C1 #3 C2B 40 2 2 0 123.177 126.830 -3.653 0.232 0.773
H1 C1 #3 C2B 5 2 2 0 120.173 121.004 -0.831 0.008 0.535
N1 C2 #4 H2 40 2 5 0 116.148 112.322 3.826 0.177 0.568
N1 C2 #4 C1B 40 2 2 0 123.302 126.830 -3.528 0.216 0.773
H2 C2 #4 C1B 5 2 2 0 120.550 121.004 -0.454 0.002 0.535
SI1 C3 #5 H31 19 1 5 0 111.332 113.195 -1.863 0.035 0.450
SI1 C3 #5 H32 19 1 5 0 111.333 113.195 -1.862 0.035 0.450
SI1 C3 #5 H33 19 1 5 0 110.510 113.195 -2.685 0.072 0.450
H31 C3 #5 H32 5 1 5 0 108.274 108.836 -0.562 0.004 0.516
H31 C3 #5 H33 5 1 5 0 107.617 108.836 -1.219 0.017 0.516
H32 C3 #5 H33 5 1 5 0 107.617 108.836 -1.219 0.017 0.516
SI1 C4 #6 H41 19 1 5 0 111.314 113.195 -1.881 0.035 0.450
SI1 C4 #6 H42 19 1 5 0 110.922 113.195 -2.273 0.052 0.450
SI1 C4 #6 H43 19 1 5 0 110.669 113.195 -2.526 0.064 0.450
H41 C4 #6 H42 5 1 5 0 108.054 108.836 -0.782 0.007 0.516
H41 C4 #6 H43 5 1 5 0 107.818 108.836 -1.018 0.012 0.516
H42 C4 #6 H43 5 1 5 0 107.927 108.836 -0.909 0.009 0.516
SI1 C5 #7 H51 19 1 5 0 110.920 113.195 -2.275 0.052 0.450
SI1 C5 #7 H52 19 1 5 0 111.315 113.195 -1.880 0.035 0.450
SI1 C5 #7 H53 19 1 5 0 110.671 113.195 -2.524 0.064 0.450
H51 C5 #7 H52 5 1 5 0 108.049 108.836 -0.787 0.007 0.516
H51 C5 #7 H53 5 1 5 0 107.928 108.836 -0.908 0.009 0.516
H52 C5 #7 H53 5 1 5 0 107.820 108.836 -1.016 0.012 0.516
C1 C2B #19 N1B 2 2 40 0 123.304 126.830 -3.526 0.216 0.773
C1 C2B #19 H2B 2 2 5 0 120.547 121.004 -0.457 0.002 0.535
N1B C2B #19 H2B 40 2 5 0 116.150 112.322 3.828 0.178 0.568
C2 C1B #20 N1B 2 2 40 0 123.180 126.830 -3.650 0.232 0.773
C2 C1B #20 H1B 2 2 5 0 120.171 121.004 -0.833 0.008 0.535
N1B C1B #20 H1B 40 2 5 0 116.650 112.322 4.328 0.226 0.568
C2B N1B #21 C1B 2 40 2 0 113.518 120.651 -7.133 1.167 0.997
C2B N1B #21 SI1B 2 40 19 0 122.251 128.087 -5.836 0.569 0.732
C1B N1B #21 SI1B 2 40 19 0 124.230 128.087 -3.857 0.245 0.732
N1B SI1B #24 C3B 40 19 1 0 110.696 108.858 1.838 0.055 0.754
N1B SI1B #24 C4B 40 19 1 0 107.333 108.858 -1.525 0.039 0.754
N1B SI1B #24 C5B 40 19 1 0 107.334 108.858 -1.524 0.039 0.754
C3B SI1B #24 C4B 1 19 1 0 110.207 113.339 -3.132 0.135 0.616
C3B SI1B #24 C5B 1 19 1 0 110.207 113.339 -3.132 0.135 0.616
C4B SI1B #24 C5B 1 19 1 0 110.990 113.339 -2.349 0.076 0.616
SI1B C3B #25 H31B 19 1 5 0 111.331 113.195 -1.864 0.035 0.450
SI1B C3B #25 H32B 19 1 5 0 111.332 113.195 -1.863 0.035 0.450
SI1B C3B #25 H33B 19 1 5 0 110.508 113.195 -2.687 0.073 0.450
H31B C3B #25 H32B 5 1 5 0 108.276 108.836 -0.560 0.004 0.516
H31B C3B #25 H33B 5 1 5 0 107.618 108.836 -1.218 0.017 0.516
H32B C3B #25 H33B 5 1 5 0 107.618 108.836 -1.218 0.017 0.516
SI1B C4B #26 H41B 19 1 5 0 111.314 113.195 -1.881 0.035 0.450
SI1B C4B #26 H42B 19 1 5 0 110.922 113.195 -2.273 0.052 0.450
SI1B C4B #26 H43B 19 1 5 0 110.670 113.195 -2.525 0.064 0.450
H41B C4B #26 H42B 5 1 5 0 108.054 108.836 -0.782 0.007 0.516
H41B C4B #26 H43B 5 1 5 0 107.817 108.836 -1.019 0.012 0.516
H42B C4B #26 H43B 5 1 5 0 107.926 108.836 -0.910 0.009 0.516
SI1B C5B #27 H51B 19 1 5 0 110.920 113.195 -2.275 0.052 0.450
SI1B C5B #27 H52B 19 1 5 0 111.315 113.195 -1.880 0.035 0.450
SI1B C5B #27 H53B 19 1 5 0 110.671 113.195 -2.524 0.064 0.450
H51B C5B #27 H52B 5 1 5 0 108.049 108.836 -0.787 0.007 0.516
H51B C5B #27 H53B 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H52B C5B #27 H53B 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7206
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C3 40 19 1 0 110.696 1.838 0.061 0.084 0.300
C3 SI1 #1 N1 1 19 40 0 110.696 1.838 0.032 0.045 0.300
N1 SI1 #1 C4 40 19 1 0 107.333 -1.525 0.061 -0.070 0.300
C4 SI1 #1 N1 1 19 40 0 107.333 -1.525 0.035 -0.040 0.300
N1 SI1 #1 C5 40 19 1 0 107.334 -1.524 0.061 -0.070 0.300
C5 SI1 #1 N1 1 19 40 0 107.334 -1.524 0.035 -0.040 0.300
C3 SI1 #1 C4 1 19 1 0 110.207 -3.132 0.032 -0.076 0.300
C4 SI1 #1 C3 1 19 1 0 110.207 -3.132 0.035 -0.083 0.300
C3 SI1 #1 C5 1 19 1 0 110.207 -3.132 0.032 -0.076 0.300
C5 SI1 #1 C3 1 19 1 0 110.207 -3.132 0.035 -0.083 0.300
C4 SI1 #1 C5 1 19 1 0 110.990 -2.349 0.035 -0.062 0.300
C5 SI1 #1 C4 1 19 1 0 110.990 -2.349 0.035 -0.062 0.300
SI1 N1 #2 C1 19 40 2 0 124.229 -3.858 0.061 -0.295 0.500
C1 N1 #2 SI1 2 40 19 0 124.229 -3.858 0.040 -0.118 0.300
SI1 N1 #2 C2 19 40 2 0 122.251 -5.836 0.061 -0.446 0.500
C2 N1 #2 SI1 2 40 19 0 122.251 -5.836 0.043 -0.190 0.300
C1 N1 #2 C2 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300
C2 N1 #2 C1 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300
N1 C1 #3 H1 40 2 5 0 116.651 4.329 0.040 0.203 0.463
H1 C1 #3 N1 5 2 40 0 116.651 4.329 0.002 0.001 0.070
N1 C1 #3 C2B 40 2 2 0 123.177 -3.653 0.040 -0.145 0.390
C2B C1 #3 N1 2 2 40 0 123.177 -3.653 0.015 -0.039 0.289
H1 C1 #3 C2B 5 2 2 0 120.173 -0.831 0.002 -0.001 0.157
C2B C1 #3 H1 2 2 5 0 120.173 -0.831 0.015 -0.006 0.207
N1 C2 #4 H2 40 2 5 0 116.148 3.826 0.043 0.192 0.463
H2 C2 #4 N1 5 2 40 0 116.148 3.826 0.003 0.002 0.070
N1 C2 #4 C1B 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390
C1B C2 #4 N1 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289
H2 C2 #4 C1B 5 2 2 0 120.550 -0.454 0.003 -0.001 0.157
C1B C2 #4 H2 2 2 5 0 120.550 -0.454 0.015 -0.003 0.207
SI1 C3 #5 H31 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350
H31 C3 #5 SI1 5 1 19 0 111.332 -1.863 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 111.333 -1.862 0.032 -0.053 0.350
H32 C3 #5 SI1 5 1 19 0 111.333 -1.862 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 110.510 -2.685 0.032 -0.076 0.350
H33 C3 #5 SI1 5 1 19 0 110.510 -2.685 0.002 -0.001 0.050
H31 C3 #5 H32 5 1 5 0 108.274 -0.562 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 108.274 -0.562 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.617 -1.219 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115
H32 C3 #5 H33 5 1 5 0 107.617 -1.219 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115
SI1 C4 #6 H41 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350
H41 C4 #6 SI1 5 1 19 0 111.314 -1.881 0.001 0.000 0.050
SI1 C4 #6 H42 19 1 5 0 110.922 -2.273 0.035 -0.070 0.350
H42 C4 #6 SI1 5 1 19 0 110.922 -2.273 0.001 0.000 0.050
SI1 C4 #6 H43 19 1 5 0 110.669 -2.526 0.035 -0.078 0.350
H43 C4 #6 SI1 5 1 19 0 110.669 -2.526 0.001 0.000 0.050
H41 C4 #6 H42 5 1 5 0 108.054 -0.782 0.001 0.000 0.115
H42 C4 #6 H41 5 1 5 0 108.054 -0.782 0.001 0.000 0.115
H41 C4 #6 H43 5 1 5 0 107.818 -1.018 0.001 0.000 0.115
H43 C4 #6 H41 5 1 5 0 107.818 -1.018 0.001 0.000 0.115
H42 C4 #6 H43 5 1 5 0 107.927 -0.909 0.001 0.000 0.115
H43 C4 #6 H42 5 1 5 0 107.927 -0.909 0.001 0.000 0.115
SI1 C5 #7 H51 19 1 5 0 110.920 -2.275 0.035 -0.070 0.350
H51 C5 #7 SI1 5 1 19 0 110.920 -2.275 0.001 0.000 0.050
SI1 C5 #7 H52 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350
H52 C5 #7 SI1 5 1 19 0 111.315 -1.880 0.001 0.000 0.050
SI1 C5 #7 H53 19 1 5 0 110.671 -2.524 0.035 -0.078 0.350
H53 C5 #7 SI1 5 1 19 0 110.671 -2.524 0.001 0.000 0.050
H51 C5 #7 H52 5 1 5 0 108.049 -0.787 0.001 0.000 0.115
H52 C5 #7 H51 5 1 5 0 108.049 -0.787 0.001 0.000 0.115
H51 C5 #7 H53 5 1 5 0 107.928 -0.908 0.001 0.000 0.115
H53 C5 #7 H51 5 1 5 0 107.928 -0.908 0.001 0.000 0.115
H52 C5 #7 H53 5 1 5 0 107.820 -1.016 0.001 0.000 0.115
H53 C5 #7 H52 5 1 5 0 107.820 -1.016 0.001 0.000 0.115
C1 C2B #19 N1B 2 2 40 0 123.304 -3.526 0.015 -0.038 0.289
N1B C2B #19 C1 40 2 2 0 123.304 -3.526 0.043 -0.149 0.390
C1 C2B #19 H2B 2 2 5 0 120.547 -0.457 0.015 -0.004 0.207
H2B C2B #19 C1 5 2 2 0 120.547 -0.457 0.003 -0.001 0.157
N1B C2B #19 H2B 40 2 5 0 116.150 3.828 0.043 0.192 0.463
H2B C2B #19 N1B 5 2 40 0 116.150 3.828 0.003 0.002 0.070
C2 C1B #20 N1B 2 2 40 0 123.180 -3.650 0.015 -0.039 0.289
N1B C1B #20 C2 40 2 2 0 123.180 -3.650 0.040 -0.144 0.390
C2 C1B #20 H1B 2 2 5 0 120.171 -0.833 0.015 -0.006 0.207
H1B C1B #20 C2 5 2 2 0 120.171 -0.833 0.002 -0.001 0.157
N1B C1B #20 H1B 40 2 5 0 116.650 4.328 0.040 0.203 0.463
H1B C1B #20 N1B 5 2 40 0 116.650 4.328 0.002 0.001 0.070
C2B N1B #21 C1B 2 40 2 0 113.518 -7.133 0.043 -0.232 0.300
C1B N1B #21 C2B 2 40 2 0 113.518 -7.133 0.040 -0.217 0.300
C2B N1B #21 SI1B 2 40 19 0 122.251 -5.836 0.043 -0.190 0.300
SI1B N1B #21 C2B 19 40 2 0 122.251 -5.836 0.061 -0.446 0.500
C1B N1B #21 SI1B 2 40 19 0 124.230 -3.857 0.040 -0.117 0.300
SI1B N1B #21 C1B 19 40 2 0 124.230 -3.857 0.061 -0.294 0.500
N1B SI1B #24 C3B 40 19 1 0 110.696 1.838 0.061 0.084 0.300
C3B SI1B #24 N1B 1 19 40 0 110.696 1.838 0.032 0.045 0.300
N1B SI1B #24 C4B 40 19 1 0 107.333 -1.525 0.061 -0.070 0.300
C4B SI1B #24 N1B 1 19 40 0 107.333 -1.525 0.035 -0.040 0.300
N1B SI1B #24 C5B 40 19 1 0 107.334 -1.524 0.061 -0.070 0.300
C5B SI1B #24 N1B 1 19 40 0 107.334 -1.524 0.035 -0.040 0.300
C3B SI1B #24 C4B 1 19 1 0 110.207 -3.132 0.032 -0.076 0.300
C4B SI1B #24 C3B 1 19 1 0 110.207 -3.132 0.035 -0.083 0.300
C3B SI1B #24 C5B 1 19 1 0 110.207 -3.132 0.032 -0.076 0.300
C5B SI1B #24 C3B 1 19 1 0 110.207 -3.132 0.035 -0.083 0.300
C4B SI1B #24 C5B 1 19 1 0 110.990 -2.349 0.035 -0.062 0.300
C5B SI1B #24 C4B 1 19 1 0 110.990 -2.349 0.035 -0.062 0.300
SI1B C3B #25 H31B 19 1 5 0 111.331 -1.864 0.032 -0.053 0.350
H31B C3B #25 SI1B 5 1 19 0 111.331 -1.864 0.001 0.000 0.050
SI1B C3B #25 H32B 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350
H32B C3B #25 SI1B 5 1 19 0 111.332 -1.863 0.001 0.000 0.050
SI1B C3B #25 H33B 19 1 5 0 110.508 -2.687 0.032 -0.076 0.350
H33B C3B #25 SI1B 5 1 19 0 110.508 -2.687 0.002 -0.001 0.050
H31B C3B #25 H32B 5 1 5 0 108.276 -0.560 0.001 0.000 0.115
H32B C3B #25 H31B 5 1 5 0 108.276 -0.560 0.001 0.000 0.115
H31B C3B #25 H33B 5 1 5 0 107.618 -1.218 0.001 0.000 0.115
H33B C3B #25 H31B 5 1 5 0 107.618 -1.218 0.002 -0.001 0.115
H32B C3B #25 H33B 5 1 5 0 107.618 -1.218 0.001 0.000 0.115
H33B C3B #25 H32B 5 1 5 0 107.618 -1.218 0.002 -0.001 0.115
SI1B C4B #26 H41B 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350
H41B C4B #26 SI1B 5 1 19 0 111.314 -1.881 0.001 0.000 0.050
SI1B C4B #26 H42B 19 1 5 0 110.922 -2.273 0.035 -0.070 0.350
H42B C4B #26 SI1B 5 1 19 0 110.922 -2.273 0.001 0.000 0.050
SI1B C4B #26 H43B 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350
H43B C4B #26 SI1B 5 1 19 0 110.670 -2.525 0.001 0.000 0.050
H41B C4B #26 H42B 5 1 5 0 108.054 -0.782 0.001 0.000 0.115
H42B C4B #26 H41B 5 1 5 0 108.054 -0.782 0.001 0.000 0.115
H41B C4B #26 H43B 5 1 5 0 107.817 -1.019 0.001 0.000 0.115
H43B C4B #26 H41B 5 1 5 0 107.817 -1.019 0.001 0.000 0.115
H42B C4B #26 H43B 5 1 5 0 107.926 -0.910 0.001 0.000 0.115
H43B C4B #26 H42B 5 1 5 0 107.926 -0.910 0.001 0.000 0.115
SI1B C5B #27 H51B 19 1 5 0 110.920 -2.275 0.035 -0.070 0.350
H51B C5B #27 SI1B 5 1 19 0 110.920 -2.275 0.001 0.000 0.050
SI1B C5B #27 H52B 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350
H52B C5B #27 SI1B 5 1 19 0 111.315 -1.880 0.001 0.000 0.050
SI1B C5B #27 H53B 19 1 5 0 110.671 -2.524 0.035 -0.078 0.350
H53B C5B #27 SI1B 5 1 19 0 110.671 -2.524 0.001 0.000 0.050
H51B C5B #27 H52B 5 1 5 0 108.049 -0.787 0.001 0.000 0.115
H52B C5B #27 H51B 5 1 5 0 108.049 -0.787 0.001 0.000 0.115
H51B C5B #27 H53B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H53B C5B #27 H51B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H52B C5B #27 H53B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H53B C5B #27 H52B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -5.2300
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
SI1 N1 C1 C2 #4 19 40 2 2 0.000 0.000 -0.005
SI1 N1 C2 C1 #3 19 40 2 2 0.000 0.000 -0.005
C1 N1 C2 SI1 #1 2 40 2 19 0.000 0.000 -0.005
N1 C1 H1 C2B #19 40 2 5 2 0.000 0.000 0.012
N1 C1 C2B H1 #8 40 2 2 5 0.000 0.000 0.012
H1 C1 C2B N1 #2 5 2 2 40 0.000 0.000 0.012
N1 C2 H2 C1B #20 40 2 5 2 0.000 0.000 0.012
N1 C2 C1B H2 #9 40 2 2 5 0.000 0.000 0.012
H2 C2 C1B N1 #2 5 2 2 40 0.000 0.000 0.012
C1 C2B N1B H2B #22 2 2 40 5 0.000 0.000 0.012
C1 C2B H2B N1B #21 2 2 5 40 0.000 0.000 0.012
N1B C2B H2B C1 #3 40 2 5 2 0.000 0.000 0.012
C2 C1B N1B H1B #23 2 2 40 5 0.000 0.000 0.012
C2 C1B H1B N1B #21 2 2 5 40 0.000 0.000 0.012
N1B C1B H1B C2 #4 40 2 5 2 0.000 0.000 0.012
C2B N1B C1B SI1B #24 2 40 2 19 0.000 0.000 -0.005
C2B N1B SI1B C1B #20 2 40 19 2 0.000 0.000 -0.005
C1B N1B SI1B C2B #19 2 40 19 2 0.000 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 N1 #2 C1 #3 H1 19 40 2 5 0 -0.005 0.000 0.000 3.700 0.000
SI1 N1 #2 C1 #3 C2B 19 40 2 2 0 180.000 0.000 0.000 3.700 0.000
SI1 N1 #2 C2 #4 H2 19 40 2 5 0 0.001 0.000 0.000 3.700 0.000
SI1 N1 #2 C2 #4 C1B 19 40 2 2 0 -180.000 0.000 0.000 3.700 0.000
N1 SI1 #1 C3 #5 H31 40 19 1 5 0 -60.463 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H32 40 19 1 5 0 60.462 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H33 40 19 1 5 0 -180.000 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H41 40 19 1 5 0 -61.287 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H42 40 19 1 5 0 59.065 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H43 40 19 1 5 0 178.829 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H51 40 19 1 5 0 -59.062 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H52 40 19 1 5 0 61.284 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H53 40 19 1 5 0 -178.827 0.000 0.000 0.000 0.150
N1 C1 #3 C2B #19 N1B 40 2 2 40 0 -0.003 0.000 0.000 12.000 0.000
N1 C1 #3 C2B #19 H2B 40 2 2 5 0 179.998 0.000 0.000 12.000 0.000
N1 C2 #4 C1B #20 N1B 40 2 2 40 0 0.003 0.000 0.000 12.000 0.000
N1 C2 #4 C1B #20 H1B 40 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C1 N1 #2 SI1 #1 C3 2 40 19 1 0 0.003 0.225 0.000 0.000 0.225
C1 N1 #2 SI1 #1 C4 2 40 19 1 0 -120.310 0.225 0.000 0.000 0.225
C1 N1 #2 SI1 #1 C5 2 40 19 1 0 120.316 0.225 0.000 0.000 0.225
C1 N1 #2 C2 #4 H2 2 40 2 5 0 179.998 0.000 0.000 3.700 0.000
C1 N1 #2 C2 #4 C1B 2 40 2 2 0 -0.003 0.000 0.000 3.700 0.000
C1 C2B #19 N1B #21 C1B 2 2 40 2 0 0.003 0.000 0.000 3.700 0.000
C1 C2B #19 N1B #21 SI1B 2 2 40 19 0 180.000 0.000 0.000 3.700 0.000
C2 N1 #2 SI1 #1 C3 2 40 19 1 0 179.999 0.000 0.000 0.000 0.225
C2 N1 #2 SI1 #1 C4 2 40 19 1 0 59.686 0.000 0.000 0.000 0.225
C2 N1 #2 SI1 #1 C5 2 40 19 1 0 -59.688 0.000 0.000 0.000 0.225
C2 N1 #2 C1 #3 H1 2 40 2 5 0 179.998 0.000 0.000 3.700 0.000
C2 N1 #2 C1 #3 C2B 2 40 2 2 0 0.003 0.000 0.000 3.700 0.000
C2 C1B #20 N1B #21 C2B 2 2 40 2 0 -0.003 0.000 0.000 3.700 0.000
C2 C1B #20 N1B #21 SI1B 2 2 40 19 0 -180.000 0.000 0.000 3.700 0.000
C3 SI1 #1 C4 #6 H41 1 19 1 5 0 178.090 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #6 H42 1 19 1 5 0 -61.558 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #6 H43 1 19 1 5 0 58.206 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H51 1 19 1 5 0 61.561 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H52 1 19 1 5 0 -178.093 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H53 1 19 1 5 0 -58.204 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H31 1 19 1 5 0 58.120 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H32 1 19 1 5 0 179.045 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H33 1 19 1 5 0 -61.417 0.000 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H51 1 19 1 5 0 -176.065 0.002 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H52 1 19 1 5 0 -55.719 0.002 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H53 1 19 1 5 0 64.170 0.002 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H31 1 19 1 5 0 -179.046 0.000 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H32 1 19 1 5 0 -58.121 0.000 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H33 1 19 1 5 0 61.417 0.000 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H41 1 19 1 5 0 55.716 0.002 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H42 1 19 1 5 0 176.068 0.002 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H43 1 19 1 5 0 -64.168 0.002 0.000 0.000 0.150
H1 C1 #3 C2B #19 N1B 5 2 2 40 0 -179.998 0.000 0.000 12.000 0.000
H1 C1 #3 C2B #19 H2B 5 2 2 5 0 0.003 0.000 0.000 12.000 0.000
H2 C2 #4 C1B #20 N1B 5 2 2 40 0 -179.998 0.000 0.000 12.000 0.000
H2 C2 #4 C1B #20 H1B 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000
C2B N1B #21 C1B #20 H1B 2 40 2 5 0 -179.998 0.000 0.000 3.700 0.000
C2B N1B #21 SI1B #24 C3B 2 40 19 1 0 -179.999 0.000 0.000 0.000 0.225
C2B N1B #21 SI1B #24 C4B 2 40 19 1 0 -59.686 0.000 0.000 0.000 0.225
C2B N1B #21 SI1B #24 C5B 2 40 19 1 0 59.688 0.000 0.000 0.000 0.225
C1B N1B #21 C2B #19 H2B 2 40 2 5 0 -179.998 0.000 0.000 3.700 0.000
C1B N1B #21 SI1B #24 C3B 2 40 19 1 0 -0.003 0.225 0.000 0.000 0.225
C1B N1B #21 SI1B #24 C4B 2 40 19 1 0 120.311 0.225 0.000 0.000 0.225
C1B N1B #21 SI1B #24 C5B 2 40 19 1 0 -120.315 0.225 0.000 0.000 0.225
N1B SI1B #24 C3B #25 H31B 40 19 1 5 0 60.463 0.000 0.000 0.000 0.150
N1B SI1B #24 C3B #25 H32B 40 19 1 5 0 -60.463 0.000 0.000 0.000 0.150
N1B SI1B #24 C3B #25 H33B 40 19 1 5 0 -180.000 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H41B 40 19 1 5 0 61.287 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H42B 40 19 1 5 0 -59.065 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H43B 40 19 1 5 0 -178.829 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H51B 40 19 1 5 0 59.062 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H52B 40 19 1 5 0 -61.283 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H53B 40 19 1 5 0 178.827 0.000 0.000 0.000 0.150
H2B C2B #19 N1B #21 SI1B 5 2 40 19 0 -0.001 0.000 0.000 3.700 0.000
H1B C1B #20 N1B #21 SI1B 5 2 40 19 0 0.005 0.000 0.000 3.700 0.000
C3B SI1B #24 C4B #26 H41B 1 19 1 5 0 -178.090 0.000 0.000 0.000 0.150
C3B SI1B #24 C4B #26 H42B 1 19 1 5 0 61.558 0.000 0.000 0.000 0.150
C3B SI1B #24 C4B #26 H43B 1 19 1 5 0 -58.206 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H51B 1 19 1 5 0 -61.562 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H52B 1 19 1 5 0 178.093 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H53B 1 19 1 5 0 58.204 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H31B 1 19 1 5 0 -58.120 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H32B 1 19 1 5 0 -179.045 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H33B 1 19 1 5 0 61.417 0.000 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H51B 1 19 1 5 0 176.064 0.002 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H52B 1 19 1 5 0 55.719 0.002 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H53B 1 19 1 5 0 -64.170 0.002 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H31B 1 19 1 5 0 179.046 0.000 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H32B 1 19 1 5 0 58.121 0.000 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H33B 1 19 1 5 0 -61.416 0.000 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H41B 1 19 1 5 0 -55.716 0.002 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H42B 1 19 1 5 0 -176.068 0.002 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H43B 1 19 1 5 0 64.168 0.002 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = 1.3791
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.406 17.793 44.454 -26.661 17.234 1.379
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 C1 #3 3.250 0.417 0.995 -0.578 0.304 4.075 0.067
C3 #5 C2 #4 4.314 -0.060 0.032 -0.092 0.230 4.075 0.067
C4 #6 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C4 #6 C2 #4 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
C5 #7 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C5 #7 C2 #4 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
H1 #8 SI1 #1 2.918 1.591 2.391 -0.800 7.545 4.290 0.033
H1 #8 C2 #4 3.345 0.005 0.117 -0.111 -0.550 3.793 0.025
H1 #8 C3 #5 2.696 0.444 0.808 -0.364 -1.460 3.599 0.028
H2 #9 SI1 #1 2.868 1.890 2.783 -0.893 7.674 4.290 0.033
H2 #9 C1 #3 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025
H2 #9 C4 #6 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H2 #9 C5 #7 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H31 #10 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H31 #10 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H31 #10 C4 #6 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H31 #10 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H32 #11 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H32 #11 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H32 #11 C5 #7 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H32 #11 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H33 #12 C4 #6 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H33 #12 C5 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H41 #13 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H41 #13 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41 #13 C5 #7 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H41 #13 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H42 #14 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H42 #14 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H42 #14 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H42 #14 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H42 #14 H31 #10 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H43 #15 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H43 #15 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H43 #15 C5 #7 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H43 #15 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H51 #16 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H51 #16 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H51 #16 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H51 #16 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H51 #16 H32 #11 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H52 #17 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H52 #17 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H52 #17 C4 #6 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H52 #17 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H52 #17 H41 #13 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H53 #18 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H53 #18 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H53 #18 C4 #6 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H53 #18 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
C2B #19 SI1 #1 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118
C2B #19 C2 #4 2.717 5.166 7.379 -2.213 0.225 4.193 0.068
C2B #19 C3 #5 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067
C2B #19 H2 #9 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025
C1B #20 SI1 #1 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118
C1B #20 C1 #3 2.721 5.095 7.287 -2.192 0.225 4.193 0.068
C1B #20 C4 #6 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C1B #20 C5 #7 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C1B #20 H1 #8 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025
N1B #21 SI1 #1 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107
N1B #21 N1 #2 2.896 1.239 2.215 -0.975 26.326 3.890 0.072
N1B #21 H1 #8 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030
N1B #21 H2 #9 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030
H2B #22 N1 #2 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030
H2B #22 C2 #4 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025
H2B #22 H1 #8 2.445 0.075 0.227 -0.153 2.246 2.970 0.022
H2B #22 C1B #20 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025
H1B #23 N1 #2 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030
H1B #23 C1 #3 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025
H1B #23 H2 #9 2.445 0.075 0.227 -0.153 2.246 2.970 0.022
H1B #23 C2B #19 3.345 0.005 0.117 -0.111 -0.550 3.793 0.025
SI1B #24 N1 #2 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107
SI1B #24 C1 #3 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118
SI1B #24 C2 #4 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118
SI1B #24 H2B #22 2.868 1.890 2.783 -0.893 7.674 4.290 0.033
SI1B #24 H1B #23 2.918 1.591 2.391 -0.800 7.545 4.290 0.033
C3B #25 C2 #4 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067
C3B #25 C2B #19 4.314 -0.060 0.032 -0.092 0.230 4.075 0.067
C3B #25 C1B #20 3.250 0.417 0.995 -0.578 0.304 4.075 0.067
C3B #25 H1B #23 2.696 0.444 0.808 -0.364 -1.460 3.599 0.028
C4B #26 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C4B #26 C2B #19 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
C4B #26 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C4B #26 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
C5B #27 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C5B #27 C2B #19 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
C5B #27 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C5B #27 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H31B #28 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H31B #28 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H31B #28 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H31B #28 C4B #26 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H32B #29 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H32B #29 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H32B #29 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H32B #29 C5B #27 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H33B #30 C4B #26 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H33B #30 C5B #27 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H41B #31 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41B #31 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H41B #31 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H41B #31 C5B #27 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H42B #32 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H42B #32 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H42B #32 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H42B #32 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H42B #32 H31B #28 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H43B #33 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H43B #33 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H43B #33 C5B #27 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H43B #33 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H51B #34 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H51B #34 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H51B #34 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H51B #34 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H51B #34 H32B #29 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H52B #35 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H52B #35 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H52B #35 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H52B #35 C4B #26 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H52B #35 H41B #31 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H53B #36 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H53B #36 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H53B #36 C4B #26 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H53B #36 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEXCIS
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 C2 #3 20 C3 #4 20
N1 #5 10 C4 #6 1 C5 #7 1 O2 #8 6
C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37
C10 #13 37 C11 #14 37 H2 #15 5 H3 #16 5
H1 #17 28 H4 #18 5 H15 #19 5 H25 #20 5
H35 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H5 #27 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 C=ON C2 #3 CR4R C3 #4 CR4R
N1 #5 NC=O C4 #6 CR C5 #7 CR O2 #8 OR
C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB
C10 #13 CB C11 #14 CB H2 #15 HC H3 #16 HC
H1 #17 HNCO H4 #18 HC H15 #19 HC H25 #20 HC
H35 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H5 #27 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.577 C2 #3 0.053 C3 #4 0.333
N1 #5 -0.655 C4 #6 0.280 C5 #7 0.000 O2 #8 -0.680
C6 #9 -0.108 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150
C10 #13 -0.150 C11 #14 -0.150 H2 #15 0.000 H3 #16 0.000
H1 #17 0.370 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150 H5 #27 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 H2 #15 0.000 H3 #16 0.000
H1 #17 0.000 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H5 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -6.20874
Bond Stretching 4.06714
Angle Bending 7.34946
Out-of-Plane Bending -2.75994
Stretch-Bend -2.51099
Bond Torsion
Rotatable Bonds -0.19983
Ring Bonds 5.75315
Total Torsion 5.55331
Nonbonded
vdW Repulsion 43.06924
vdW Attraction -25.34622
Net vdW 17.72302
Electrostatic -35.63074
RMS gradient = 2.17E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.206 1.222 -0.016 0.240 12.950
C1 #2 C2 #3 3 20 0 1.544 1.530 0.014 0.047 3.298
C1 #2 N1 #5 3 10 0 1.363 1.369 -0.006 0.013 5.829
C2 #3 C3 #4 20 20 0 1.564 1.526 0.038 0.349 3.663
C2 #3 C4 #6 20 1 0 1.519 1.504 0.015 0.072 4.650
C2 #3 H2 #15 20 5 0 1.101 1.093 0.008 0.021 4.852
C3 #4 N1 #5 20 10 0 1.478 1.456 0.022 0.141 4.240
C3 #4 C6 #9 20 37 0 1.592 1.516 0.076 1.344 3.740
C3 #4 H3 #16 20 5 0 1.100 1.093 0.007 0.016 4.852
N1 #5 H1 #17 10 28 0 1.011 1.015 -0.004 0.006 6.663
C4 #6 C5 #7 1 1 0 1.523 1.508 0.015 0.063 4.258
C4 #6 O2 #8 1 6 0 1.428 1.418 0.010 0.036 5.047
C4 #6 H4 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H15 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H25 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #7 H35 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
O2 #8 H5 #27 6 21 0 0.973 0.972 0.001 0.001 7.794
C6 #9 C7 #10 37 37 0 1.411 1.374 0.037 0.506 5.573
C6 #9 C11 #14 37 37 0 1.412 1.374 0.038 0.531 5.573
C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.223 5.573
C7 #10 H7 #22 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #11 C9 #12 37 37 0 1.390 1.374 0.016 0.094 5.573
C8 #11 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #12 C10 #13 37 37 0 1.390 1.374 0.016 0.096 5.573
C9 #12 H9 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.227 5.573
C10 #13 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #14 H11 #26 37 5 0 1.090 1.084 0.006 0.012 5.306
TOTAL BOND STRAIN ENERGY = 4.0671
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 C2 7 3 20 0 139.400 129.492 9.908 1.428 0.713
O1 C1 #2 N1 7 3 10 0 128.848 127.152 1.696 0.057 0.907
C2 C1 #2 N1 20 3 10 4 91.622 92.724 -1.102 0.036 1.338
C1 C2 #3 C3 3 20 20 4 83.432 88.961 -5.529 1.061 1.524
C1 C2 #3 C4 3 20 1 0 116.040 114.940 1.100 0.024 0.906
C1 C2 #3 H2 3 20 5 0 111.049 112.989 -1.940 0.052 0.624
C3 C2 #3 C4 20 20 1 0 120.440 113.313 7.127 0.531 0.502
C3 C2 #3 H2 20 20 5 0 112.171 113.940 -1.769 0.039 0.564
C4 C2 #3 H2 1 20 5 0 110.998 114.057 -3.059 0.087 0.417
C2 C3 #4 N1 20 20 10 4 86.688 87.497 -0.809 0.021 1.468
C2 C3 #4 C6 20 20 37 0 121.827 119.709 2.118 0.081 0.833
C2 C3 #4 H3 20 20 5 0 110.857 113.940 -3.083 0.120 0.564
N1 C3 #4 C6 10 20 37 0 115.221 117.360 -2.139 0.098 0.963
N1 C3 #4 H3 10 20 5 0 109.017 112.010 -2.993 0.133 0.663
C6 C3 #4 H3 37 20 5 0 110.776 115.670 -4.894 0.300 0.552
C1 N1 #5 C3 3 10 20 4 93.331 93.349 -0.018 0.000 1.371
C1 N1 #5 H1 3 10 28 0 115.928 120.277 -4.349 0.246 0.575
C3 N1 #5 H1 20 10 28 0 127.037 123.394 3.643 0.157 0.555
C2 C4 #6 C5 20 1 1 0 110.913 108.659 2.254 0.112 1.021
C2 C4 #6 O2 20 1 6 0 108.346 108.202 0.144 0.001 1.293
C2 C4 #6 H4 20 1 5 0 111.750 111.000 0.750 0.009 0.706
C5 C4 #6 O2 1 1 6 0 107.283 108.133 -0.850 0.016 0.992
C5 C4 #6 H4 1 1 5 0 110.477 110.549 -0.072 0.000 0.636
O2 C4 #6 H4 6 1 5 0 107.896 108.577 -0.681 0.008 0.781
C4 C5 #7 H15 1 1 5 0 112.189 110.549 1.640 0.037 0.636
C4 C5 #7 H25 1 1 5 0 110.894 110.549 0.345 0.002 0.636
C4 C5 #7 H35 1 1 5 0 110.440 110.549 -0.109 0.000 0.636
H15 C5 #7 H25 5 1 5 0 108.060 108.836 -0.776 0.007 0.516
H15 C5 #7 H35 5 1 5 0 108.365 108.836 -0.471 0.003 0.516
H25 C5 #7 H35 5 1 5 0 106.690 108.836 -2.146 0.053 0.516
C4 O2 #8 H5 1 6 21 0 107.738 106.503 1.235 0.026 0.793
C3 C6 #9 C7 20 37 37 0 120.872 129.614 -8.742 1.323 0.744
C3 C6 #9 C11 20 37 37 0 123.212 129.614 -6.402 0.698 0.744
C7 C6 #9 C11 37 37 37 0 115.916 119.977 -4.061 0.249 0.669
C6 C7 #10 C8 37 37 37 0 122.281 119.977 2.304 0.077 0.669
C6 C7 #10 H7 37 37 5 0 119.290 120.571 -1.281 0.020 0.563
C8 C7 #10 H7 37 37 5 0 118.429 120.571 -2.142 0.057 0.563
C7 C8 #11 C9 37 37 37 0 119.983 119.977 0.006 0.000 0.669
C7 C8 #11 H8 37 37 5 0 119.982 120.571 -0.589 0.004 0.563
C9 C8 #11 H8 37 37 5 0 120.034 120.571 -0.537 0.004 0.563
C8 C9 #12 C10 37 37 37 0 119.591 119.977 -0.386 0.002 0.669
C8 C9 #12 H9 37 37 5 0 120.218 120.571 -0.353 0.002 0.563
C10 C9 #12 H9 37 37 5 0 120.190 120.571 -0.381 0.002 0.563
C9 C10 #13 C11 37 37 37 0 120.041 119.977 0.064 0.000 0.669
C9 C10 #13 H10 37 37 5 0 120.044 120.571 -0.527 0.003 0.563
C11 C10 #13 H10 37 37 5 0 119.914 120.571 -0.657 0.005 0.563
C6 C11 #14 C10 37 37 37 0 122.185 119.977 2.208 0.070 0.669
C6 C11 #14 H11 37 37 5 0 119.793 120.571 -0.778 0.008 0.563
C10 C11 #14 H11 37 37 5 0 118.022 120.571 -2.549 0.082 0.563
TOTAL ANGLE STRAIN ENERGY = 7.3495
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 C2 7 3 20 0 139.400 9.908 -0.016 -0.340 0.865
C2 C1 #2 O1 20 3 7 0 139.400 9.908 0.014 -0.064 -0.181
O1 C1 #2 N1 7 3 10 0 128.848 1.696 -0.016 -0.052 0.771
N1 C1 #2 O1 10 3 7 0 128.848 1.696 -0.006 -0.008 0.353
C2 C1 #2 N1 20 3 10 4 91.622 -1.102 0.014 -0.012 0.300
N1 C1 #2 C2 10 3 20 4 91.622 -1.102 -0.006 0.005 0.300
C1 C2 #3 C3 3 20 20 4 83.432 -5.529 0.014 -0.120 0.607
C3 C2 #3 C1 20 20 3 4 83.432 -5.529 0.038 -0.229 0.437
C1 C2 #3 C4 3 20 1 0 116.040 1.100 0.014 0.012 0.300
C4 C2 #3 C1 1 20 3 0 116.040 1.100 0.015 0.012 0.300
C1 C2 #3 H2 3 20 5 0 111.049 -1.940 0.014 0.003 -0.049
H2 C2 #3 C1 5 20 3 0 111.049 -1.940 0.008 -0.007 0.171
C3 C2 #3 C4 20 20 1 0 120.440 7.127 0.038 0.003 0.004
C4 C2 #3 C3 1 20 20 0 120.440 7.127 0.015 0.048 0.179
C3 C2 #3 H2 20 20 5 0 112.171 -1.769 0.038 -0.013 0.079
H2 C2 #3 C3 5 20 20 0 112.171 -1.769 0.008 -0.004 0.101
C4 C2 #3 H2 1 20 5 0 110.998 -3.059 0.015 -0.033 0.290
H2 C2 #3 C4 5 20 1 0 110.998 -3.059 0.008 -0.006 0.098
C2 C3 #4 N1 20 20 10 4 86.688 -0.809 0.038 -0.023 0.300
N1 C3 #4 C2 10 20 20 4 86.688 -0.809 0.022 -0.013 0.300
C2 C3 #4 C6 20 20 37 0 121.827 2.118 0.038 0.060 0.300
C6 C3 #4 C2 37 20 20 0 121.827 2.118 0.076 0.122 0.300
C2 C3 #4 H3 20 20 5 0 110.857 -3.083 0.038 -0.023 0.079
H3 C3 #4 C2 5 20 20 0 110.857 -3.083 0.007 -0.005 0.101
N1 C3 #4 C6 10 20 37 0 115.221 -2.139 0.022 -0.035 0.300
C6 C3 #4 N1 37 20 10 0 115.221 -2.139 0.076 -0.123 0.300
N1 C3 #4 H3 10 20 5 0 109.017 -2.993 0.022 -0.050 0.300
H3 C3 #4 N1 5 20 10 0 109.017 -2.993 0.007 -0.005 0.100
C6 C3 #4 H3 37 20 5 0 110.776 -4.894 0.076 -0.281 0.300
H3 C3 #4 C6 5 20 37 0 110.776 -4.894 0.007 -0.009 0.100
C1 N1 #5 C3 3 10 20 4 93.331 -0.018 -0.006 0.000 0.300
C3 N1 #5 C1 20 10 3 4 93.331 -0.018 0.022 0.000 0.300
C1 N1 #5 H1 3 10 28 0 115.928 -4.349 -0.006 0.008 0.137
H1 N1 #5 C1 28 10 3 0 115.928 -4.349 -0.004 0.003 0.066
C3 N1 #5 H1 20 10 28 0 127.037 3.643 0.022 0.060 0.300
H1 N1 #5 C3 28 10 20 0 127.037 3.643 -0.004 -0.003 0.100
C2 C4 #6 C5 20 1 1 0 110.913 2.254 0.015 0.025 0.300
C5 C4 #6 C2 1 1 20 0 110.913 2.254 0.015 0.025 0.300
C2 C4 #6 O2 20 1 6 0 108.346 0.144 0.015 0.002 0.300
O2 C4 #6 C2 6 1 20 0 108.346 0.144 0.010 0.001 0.300
C2 C4 #6 H4 20 1 5 0 111.750 0.750 0.015 0.009 0.327
H4 C4 #6 C2 5 1 20 0 111.750 0.750 0.001 0.000 0.069
C5 C4 #6 O2 1 1 6 0 107.283 -0.850 0.015 -0.005 0.173
O2 C4 #6 C5 6 1 1 0 107.283 -0.850 0.010 -0.009 0.417
C5 C4 #6 H4 1 1 5 0 110.477 -0.072 0.015 -0.001 0.227
H4 C4 #6 C5 5 1 1 0 110.477 -0.072 0.001 0.000 0.070
O2 C4 #6 H4 6 1 5 0 107.896 -0.681 0.010 -0.008 0.436
H4 C4 #6 O2 5 1 6 0 107.896 -0.681 0.001 0.000 0.013
C4 C5 #7 H15 1 1 5 0 112.189 1.640 0.015 0.014 0.227
H15 C5 #7 C4 5 1 1 0 112.189 1.640 -0.001 0.000 0.070
C4 C5 #7 H25 1 1 5 0 110.894 0.345 0.015 0.003 0.227
H25 C5 #7 C4 5 1 1 0 110.894 0.345 0.003 0.000 0.070
C4 C5 #7 H35 1 1 5 0 110.440 -0.109 0.015 -0.001 0.227
H35 C5 #7 C4 5 1 1 0 110.440 -0.109 0.002 0.000 0.070
H15 C5 #7 H25 5 1 5 0 108.060 -0.776 -0.001 0.000 0.115
H25 C5 #7 H15 5 1 5 0 108.060 -0.776 0.003 -0.001 0.115
H15 C5 #7 H35 5 1 5 0 108.365 -0.471 -0.001 0.000 0.115
H35 C5 #7 H15 5 1 5 0 108.365 -0.471 0.002 0.000 0.115
H25 C5 #7 H35 5 1 5 0 106.690 -2.146 0.003 -0.002 0.115
H35 C5 #7 H25 5 1 5 0 106.690 -2.146 0.002 -0.001 0.115
C4 O2 #8 H5 1 6 21 0 107.738 1.235 0.010 0.008 0.256
H5 O2 #8 C4 21 6 1 0 107.738 1.235 0.001 0.000 0.143
C3 C6 #9 C7 20 37 37 0 120.872 -8.742 0.076 -0.502 0.300
C7 C6 #9 C3 37 37 20 0 120.872 -8.742 0.037 -0.243 0.300
C3 C6 #9 C11 20 37 37 0 123.212 -6.402 0.076 -0.367 0.300
C11 C6 #9 C3 37 37 20 0 123.212 -6.402 0.038 -0.182 0.300
C7 C6 #9 C11 37 37 37 0 115.916 -4.061 0.037 0.154 -0.411
C11 C6 #9 C7 37 37 37 0 115.916 -4.061 0.038 0.158 -0.411
C6 C7 #10 C8 37 37 37 0 122.281 2.304 0.037 -0.088 -0.411
C8 C7 #10 C6 37 37 37 0 122.281 2.304 0.024 -0.057 -0.411
C6 C7 #10 H7 37 37 5 0 119.290 -1.281 0.037 -0.030 0.250
H7 C7 #10 C6 5 37 37 0 119.290 -1.281 0.005 -0.005 0.279
C8 C7 #10 H7 37 37 5 0 118.429 -2.142 0.024 -0.032 0.250
H7 C7 #10 C8 5 37 37 0 118.429 -2.142 0.005 -0.008 0.279
C7 C8 #11 C9 37 37 37 0 119.983 0.006 0.024 0.000 -0.411
C9 C8 #11 C7 37 37 37 0 119.983 0.006 0.016 0.000 -0.411
C7 C8 #11 H8 37 37 5 0 119.982 -0.589 0.024 -0.009 0.250
H8 C8 #11 C7 5 37 37 0 119.982 -0.589 0.003 -0.001 0.279
C9 C8 #11 H8 37 37 5 0 120.034 -0.537 0.016 -0.005 0.250
H8 C8 #11 C9 5 37 37 0 120.034 -0.537 0.003 -0.001 0.279
C8 C9 #12 C10 37 37 37 0 119.591 -0.386 0.016 0.006 -0.411
C10 C9 #12 C8 37 37 37 0 119.591 -0.386 0.016 0.006 -0.411
C8 C9 #12 H9 37 37 5 0 120.218 -0.353 0.016 -0.003 0.250
H9 C9 #12 C8 5 37 37 0 120.218 -0.353 0.003 -0.001 0.279
C10 C9 #12 H9 37 37 5 0 120.190 -0.381 0.016 -0.004 0.250
H9 C9 #12 C10 5 37 37 0 120.190 -0.381 0.003 -0.001 0.279
C9 C10 #13 C11 37 37 37 0 120.041 0.064 0.016 -0.001 -0.411
C11 C10 #13 C9 37 37 37 0 120.041 0.064 0.024 -0.002 -0.411
C9 C10 #13 H10 37 37 5 0 120.044 -0.527 0.016 -0.005 0.250
H10 C10 #13 C9 5 37 37 0 120.044 -0.527 0.003 -0.001 0.279
C11 C10 #13 H10 37 37 5 0 119.914 -0.657 0.024 -0.010 0.250
H10 C10 #13 C11 5 37 37 0 119.914 -0.657 0.003 -0.002 0.279
C6 C11 #14 C10 37 37 37 0 122.185 2.208 0.038 -0.086 -0.411
C10 C11 #14 C6 37 37 37 0 122.185 2.208 0.024 -0.056 -0.411
C6 C11 #14 H11 37 37 5 0 119.793 -0.778 0.038 -0.018 0.250
H11 C11 #14 C6 5 37 37 0 119.793 -0.778 0.006 -0.003 0.279
C10 C11 #14 H11 37 37 5 0 118.022 -2.549 0.024 -0.039 0.250
H11 C11 #14 C10 5 37 37 0 118.022 -2.549 0.006 -0.010 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.5110
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 N1 #5 7 3 20 10 -4.230 0.051 0.129
O1 C1 N1 C2 #3 7 3 10 20 3.534 0.035 0.129
C2 C1 N1 O1 #1 20 3 10 7 -2.753 0.021 0.129
C1 N1 C3 H1 #17 3 10 20 28 -40.015 -0.702 -0.020
C1 N1 H1 C3 #4 3 10 28 20 45.540 -0.909 -0.020
C3 N1 H1 C1 #2 20 10 28 3 -53.527 -1.256 -0.020
C3 C6 C7 C11 #14 20 37 37 37 0.253 0.000 0.035
C3 C6 C11 C7 #10 20 37 37 37 -0.260 0.000 0.035
C7 C6 C11 C3 #4 37 37 37 20 0.242 0.000 0.035
C6 C7 C8 H7 #22 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.118 0.000 0.015
C7 C8 H8 C9 #12 37 37 5 37 0.118 0.000 0.015
C9 C8 H8 C7 #10 37 37 5 37 -0.119 0.000 0.015
C8 C9 C10 H9 #24 37 37 37 5 -0.169 0.000 0.015
C8 C9 H9 C10 #13 37 37 5 37 0.170 0.000 0.015
C10 C9 H9 C8 #11 37 37 5 37 -0.170 0.000 0.015
C9 C10 C11 H10 #25 37 37 37 5 -0.096 0.000 0.015
C9 C10 H10 C11 #14 37 37 5 37 0.096 0.000 0.015
C11 C10 H10 C9 #12 37 37 5 37 -0.096 0.000 0.015
C6 C11 C10 H11 #26 37 37 37 5 -0.156 0.000 0.015
C6 C11 H11 C10 #13 37 37 5 37 0.152 0.000 0.015
C10 C11 H11 C6 #9 37 37 5 37 -0.150 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7599
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 C2 #3 C3 7 3 20 20 0 159.141 0.000 0.000 0.000 0.000
O1 C1 #2 C2 #3 C4 7 3 20 1 0 38.387 0.269 0.000 0.400 0.400
O1 C1 #2 C2 #3 H2 7 3 20 5 0 -89.592 -0.064 0.000 0.000 -0.131
O1 C1 #2 N1 #5 C3 7 3 10 20 0 -158.930 0.775 0.000 6.000 0.000
O1 C1 #2 N1 #5 H1 7 3 10 28 0 -24.569 1.939 1.435 4.975 -0.454
C1 C2 #3 C3 #4 N1 3 20 20 10 4 15.326 0.000 0.000 0.000 0.000
C1 C2 #3 C3 #4 C6 3 20 20 37 0 -102.477 0.161 0.000 0.000 0.200
C1 C2 #3 C3 #4 H3 3 20 20 5 0 124.427 0.082 0.000 0.000 0.083
C1 C2 #3 C4 #6 C5 3 20 1 1 0 167.891 0.034 0.000 0.000 0.350
C1 C2 #3 C4 #6 O2 3 20 1 6 0 -74.607 0.049 0.000 0.000 0.350
C1 C2 #3 C4 #6 H4 3 20 1 5 0 44.135 0.057 0.000 0.000 0.350
C1 N1 #5 C3 #4 C2 3 10 20 20 4 -17.331 0.000 0.000 0.000 0.000
C1 N1 #5 C3 #4 C6 3 10 20 37 0 106.493 0.000 0.000 0.000 0.000
C1 N1 #5 C3 #4 H3 3 10 20 5 0 -128.264 0.000 0.000 0.000 0.000
C2 C1 #2 N1 #5 C3 20 3 10 20 4 17.534 0.545 0.000 6.000 0.000
C2 C1 #2 N1 #5 H1 20 3 10 28 0 151.895 1.332 0.000 6.000 0.000
C2 C3 #4 N1 #5 H1 20 20 10 28 0 -143.673 0.000 0.000 0.000 0.000
C2 C3 #4 C6 #9 C7 20 20 37 37 0 -116.925 0.000 0.000 0.000 0.000
C2 C3 #4 C6 #9 C11 20 20 37 37 0 63.378 0.000 0.000 0.000 0.000
C2 C4 #6 C5 #7 H15 20 1 1 5 0 -62.453 0.001 0.000 0.000 0.300
C2 C4 #6 C5 #7 H25 20 1 1 5 0 58.484 0.000 0.000 0.000 0.300
C2 C4 #6 C5 #7 H35 20 1 1 5 0 176.540 0.002 0.000 0.000 0.300
C2 C4 #6 O2 #8 H5 20 1 6 21 0 168.401 0.018 0.000 0.000 0.200
C3 C2 #3 C1 #2 N1 20 20 3 10 4 -16.627 -0.247 0.000 0.000 -0.300
C3 C2 #3 C4 #6 C5 20 20 1 1 0 69.874 0.023 0.000 0.000 0.350
C3 C2 #3 C4 #6 O2 20 20 1 6 0 -172.624 0.013 0.000 0.000 0.350
C3 C2 #3 C4 #6 H4 20 20 1 5 0 -53.882 0.009 0.000 0.000 0.361
C3 C6 #9 C7 #10 C8 20 37 37 37 0 179.849 0.000 0.000 7.000 0.000
C3 C6 #9 C7 #10 H7 20 37 37 5 0 -0.137 0.000 0.000 7.000 0.000
C3 C6 #9 C11 #14 C10 20 37 37 37 0 -179.842 0.000 0.000 7.000 0.000
C3 C6 #9 C11 #14 H11 20 37 37 5 0 -0.022 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 C4 10 3 20 1 0 -137.381 -0.242 0.000 0.000 -0.300
N1 C1 #2 C2 #3 H2 10 3 20 5 0 94.640 -0.186 0.000 0.000 -0.300
N1 C3 #4 C2 #3 C4 10 20 20 1 0 131.743 0.182 0.000 0.000 0.200
N1 C3 #4 C2 #3 H2 10 20 20 5 0 -94.764 0.125 0.000 0.000 0.200
N1 C3 #4 C6 #9 C7 10 20 37 37 0 140.532 0.000 0.000 0.000 0.000
N1 C3 #4 C6 #9 C11 10 20 37 37 0 -39.165 0.000 0.000 0.000 0.000
C4 C2 #3 C3 #4 C6 1 20 20 37 0 13.940 0.175 0.000 0.000 0.200
C4 C2 #3 C3 #4 H3 1 20 20 5 0 -119.157 0.426 0.067 0.081 0.347
C5 C4 #6 C2 #3 H2 1 1 20 5 0 -64.105 0.004 0.000 0.000 0.350
C5 C4 #6 O2 #8 H5 1 1 6 21 0 -71.796 0.266 0.000 0.270 0.237
O2 C4 #6 C2 #3 H2 6 1 20 5 0 53.397 0.010 0.000 0.000 0.350
O2 C4 #6 C5 #7 H15 6 1 1 5 0 179.397 0.000 -0.654 1.072 0.279
O2 C4 #6 C5 #7 H25 6 1 1 5 0 -59.666 0.306 -0.654 1.072 0.279
O2 C4 #6 C5 #7 H35 6 1 1 5 0 58.390 0.280 -0.654 1.072 0.279
C6 C3 #4 C2 #3 H2 37 20 20 5 0 147.434 0.113 0.000 0.000 0.200
C6 C3 #4 N1 #5 H1 37 20 10 28 0 -19.849 0.000 0.000 0.000 0.000
C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.170 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000
C6 C11 #14 C10 #13 C9 37 37 37 37 0 -0.198 0.000 0.000 7.000 0.000
C6 C11 #14 C10 #13 H10 37 37 37 5 0 179.913 0.000 0.000 7.000 0.000
C7 C6 #9 C3 #4 H3 37 37 20 5 0 16.205 0.000 0.000 0.000 0.000
C7 C6 #9 C11 #14 C10 37 37 37 37 0 0.447 0.000 0.000 7.000 0.000
C7 C6 #9 C11 #14 H11 37 37 37 5 0 -179.733 0.000 0.000 7.000 0.000
C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.106 0.000 0.000 7.000 0.000
C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.911 0.000 0.000 7.000 0.000
C8 C7 #10 C6 #9 C11 37 37 37 37 0 -0.433 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.092 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.797 0.000 0.000 7.000 0.000
C9 C8 #11 C7 #10 H7 37 37 37 5 0 -179.845 0.000 0.000 7.000 0.000
C9 C10 #13 C11 #14 H11 37 37 37 5 0 179.979 0.000 0.000 7.000 0.000
C10 C9 #12 C8 #11 H8 37 37 37 5 0 -179.757 0.000 0.000 7.000 0.000
C11 C6 #9 C3 #4 H3 37 37 20 5 0 -163.492 0.000 0.000 0.000 0.000
C11 C6 #9 C7 #10 H7 37 37 37 5 0 179.582 0.000 0.000 7.000 0.000
C11 C10 #13 C9 #12 H9 37 37 37 5 0 -179.897 0.000 0.000 7.000 0.000
H2 C2 #3 C3 #4 H3 5 20 20 5 0 14.337 0.367 0.000 0.000 0.424
H2 C2 #3 C4 #6 H4 5 20 1 5 0 172.139 0.014 0.000 0.000 0.344
H3 C3 #4 N1 #5 H1 5 20 10 28 0 105.394 0.000 0.000 0.000 0.000
H4 C4 #6 C5 #7 H15 5 1 1 5 0 62.028 -0.872 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H25 5 1 1 5 0 -177.035 -0.002 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H35 5 1 1 5 0 -58.979 -0.802 0.284 -1.386 0.314
H4 C4 #6 O2 #8 H5 5 1 6 21 0 47.247 0.389 0.596 -0.276 0.346
H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.018 0.000 0.000 7.000 0.000
H8 C8 #11 C9 #12 H9 5 37 37 5 0 0.047 0.000 0.000 7.000 0.000
H9 C9 #12 C10 #13 H10 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000
H10 C10 #13 C11 #14 H11 5 37 37 5 0 0.090 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 5.5533
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.108 17.723 43.069 -25.346 -35.631 -0.200
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 O1 #1 3.242 0.054 0.395 -0.341 -14.359 3.747 0.067
C4 #6 O1 #1 3.252 0.047 0.381 -0.335 -12.037 3.747 0.067
C4 #6 N1 #5 3.394 0.052 0.405 -0.353 -13.263 3.914 0.070
C5 #7 C1 #2 3.914 -0.068 0.079 -0.147 0.000 3.961 0.068
C5 #7 C3 #4 3.267 0.199 0.655 -0.457 0.000 3.938 0.068
C5 #7 N1 #5 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070
O2 #8 O1 #1 3.376 -0.070 0.132 -0.202 37.570 3.526 0.076
O2 #8 C1 #2 3.125 0.236 0.713 -0.477 -30.775 3.799 0.067
O2 #8 C3 #4 3.860 -0.066 0.050 -0.117 -14.423 3.771 0.068
O2 #8 N1 #5 4.250 -0.048 0.013 -0.062 34.395 3.742 0.071
C6 #9 O1 #1 4.143 -0.055 0.029 -0.084 4.875 3.916 0.061
C6 #9 C1 #2 3.168 0.676 1.383 -0.706 -4.822 4.095 0.067
C6 #9 C4 #6 3.190 0.565 1.216 -0.652 -2.325 4.075 0.067
C6 #9 C5 #7 3.525 0.055 0.396 -0.342 0.000 4.075 0.067
C7 #10 C1 #2 4.487 -0.053 0.020 -0.073 -6.334 4.095 0.067
C7 #10 C2 #3 3.815 -0.052 0.153 -0.205 -0.512 4.075 0.067
C7 #10 N1 #5 3.799 -0.053 0.154 -0.208 6.357 4.055 0.068
C7 #10 C4 #6 4.113 -0.066 0.059 -0.125 -3.350 4.075 0.067
C7 #10 C5 #7 3.938 -0.064 0.103 -0.166 0.000 4.075 0.067
C8 #11 C3 #4 3.917 -0.062 0.110 -0.172 -3.136 4.075 0.067
C9 #12 C3 #4 4.438 -0.054 0.022 -0.076 -3.696 4.075 0.067
C9 #12 C6 #9 2.846 3.308 4.958 -1.650 1.393 4.193 0.068
C10 #13 C3 #4 3.937 -0.064 0.103 -0.167 -3.120 4.075 0.067
C10 #13 N1 #5 4.476 -0.052 0.019 -0.071 7.209 4.055 0.068
C10 #13 C4 #6 4.656 -0.044 0.012 -0.055 -2.963 4.075 0.067
C10 #13 C7 #10 2.775 4.247 6.186 -1.939 1.984 4.193 0.068
C11 #14 O1 #1 4.077 -0.057 0.036 -0.093 6.879 3.916 0.061
C11 #14 C1 #2 3.440 0.145 0.560 -0.416 -8.235 4.095 0.067
C11 #14 C2 #3 3.454 0.113 0.503 -0.390 -0.565 4.075 0.067
C11 #14 N1 #5 3.115 0.761 1.510 -0.750 7.730 4.055 0.068
C11 #14 C4 #6 3.567 0.029 0.346 -0.317 -3.856 4.075 0.067
C11 #14 C5 #7 4.170 -0.065 0.049 -0.114 0.000 4.075 0.067
C11 #14 C8 #11 2.776 4.226 6.159 -1.933 1.983 4.193 0.068
H2 #15 O1 #1 3.133 -0.033 0.065 -0.098 0.000 3.280 0.036
H2 #15 N1 #5 2.656 0.502 0.900 -0.398 0.000 3.563 0.030
H2 #15 C5 #7 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H2 #15 O2 #8 2.611 0.285 0.624 -0.339 0.000 3.325 0.035
H2 #15 C6 #9 3.625 -0.022 0.044 -0.066 0.000 3.793 0.025
H3 #16 C1 #2 2.891 0.179 0.421 -0.242 0.000 3.633 0.027
H3 #16 C4 #6 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028
H3 #16 C5 #7 3.637 -0.028 0.025 -0.052 0.000 3.599 0.028
H3 #16 C7 #10 2.731 0.635 1.046 -0.411 0.000 3.793 0.025
H3 #16 C11 #14 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025
H3 #16 H2 #15 2.385 0.120 0.300 -0.179 0.000 2.970 0.022
H1 #17 C2 #3 3.018 -0.020 0.093 -0.113 1.592 3.276 0.033
H1 #17 C6 #9 2.861 0.066 0.260 -0.193 -3.418 3.403 0.031
H1 #17 C11 #14 3.052 -0.006 0.122 -0.127 -5.942 3.403 0.031
H1 #17 H3 #16 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021
H4 #18 O1 #1 3.241 -0.036 0.042 -0.078 0.000 3.280 0.036
H4 #18 C1 #2 2.776 0.332 0.646 -0.314 0.000 3.633 0.027
H4 #18 C3 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H4 #18 N1 #5 3.536 -0.030 0.033 -0.062 0.000 3.563 0.030
H4 #18 C6 #9 2.976 0.201 0.438 -0.237 0.000 3.793 0.025
H4 #18 C7 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H4 #18 C10 #13 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H4 #18 C11 #14 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H4 #18 H2 #15 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H15 #19 C2 #3 2.801 0.260 0.545 -0.285 0.000 3.599 0.028
H15 #19 C3 #4 3.000 0.074 0.257 -0.183 0.000 3.599 0.028
H15 #19 O2 #8 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H15 #19 C6 #9 2.904 0.289 0.566 -0.277 0.000 3.793 0.025
H15 #19 C7 #10 3.005 0.172 0.394 -0.222 0.000 3.793 0.025
H15 #19 C8 #11 3.840 -0.024 0.021 -0.045 0.000 3.793 0.025
H15 #19 C11 #14 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025
H15 #19 H4 #18 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H25 #20 C2 #3 2.752 0.336 0.656 -0.320 0.000 3.599 0.028
H25 #20 C3 #4 3.618 -0.028 0.026 -0.054 0.000 3.599 0.028
H25 #20 O2 #8 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H25 #20 H2 #15 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H25 #20 H4 #18 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H35 #21 C2 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H35 #21 O2 #8 2.621 0.267 0.597 -0.330 0.000 3.325 0.035
H35 #21 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H7 #22 C3 #4 2.792 0.273 0.564 -0.291 4.377 3.599 0.028
H7 #22 C9 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #22 C10 #13 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025
H7 #22 C11 #14 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H7 #22 H3 #16 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H7 #22 H15 #19 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H8 #23 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025
H8 #23 C10 #13 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H8 #23 C11 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H8 #23 H7 #22 2.460 0.065 0.212 -0.147 2.233 2.970 0.022
H9 #24 C6 #9 3.933 -0.023 0.015 -0.039 -1.351 3.793 0.025
H9 #24 C7 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H9 #24 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 H8 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #25 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025
H10 #25 C7 #10 3.862 -0.024 0.020 -0.044 -1.910 3.793 0.025
H10 #25 C8 #11 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H10 #25 H9 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H11 #26 O1 #1 3.276 -0.036 0.037 -0.073 -8.536 3.280 0.036
H11 #26 C1 #2 2.916 0.155 0.384 -0.229 9.692 3.633 0.027
H11 #26 C2 #3 3.332 -0.019 0.074 -0.093 0.781 3.599 0.028
H11 #26 C3 #4 2.852 0.196 0.450 -0.254 4.287 3.599 0.028
H11 #26 N1 #5 2.865 0.161 0.406 -0.245 -11.191 3.563 0.030
H11 #26 C4 #6 3.457 -0.026 0.047 -0.073 3.977 3.599 0.028
H11 #26 C7 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #26 C8 #11 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H11 #26 C9 #12 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H11 #26 H1 #17 2.695 -0.020 0.033 -0.053 6.714 2.792 0.021
H11 #26 H4 #18 2.711 -0.011 0.067 -0.078 0.000 2.970 0.022
H11 #26 H10 #25 2.453 0.070 0.219 -0.150 2.239 2.970 0.022
H5 #27 C2 #3 3.226 -0.033 0.040 -0.073 1.612 3.276 0.033
H5 #27 C5 #7 2.621 0.196 0.477 -0.281 0.000 3.276 0.033
H5 #27 H4 #18 2.209 0.151 0.344 -0.193 0.000 2.792 0.021
H5 #27 H35 #21 2.452 0.007 0.106 -0.099 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEXGIW
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 6
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 6
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 1
C4 #5 1 N5 #6 39 C6 #7 63 C7 #8 64
C8 #9 64 C9 #10 63 C10 #11 3 O10 #12 7
N11 #13 10 C12 #14 3 O13 #15 7 H1 #16 28
H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5
H6 #21 5 H7 #22 5 H11 #23 28 H12 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CR
C4 #5 CR N5 #6 NPYL C6 #7 C5A C7 #8 C5B
C8 #9 C5B C9 #10 C5A C10 #11 C=ON O10 #12 O=CN
N11 #13 NC=O C12 #14 C=ON O13 #15 O=CN H1 #16 HNCO
H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC
H6 #21 HC H7 #22 HC H11 #23 HNCO H12 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.494 C2 #2 0.569 O2 #3 -0.570 C3 #4 0.061
C4 #5 0.256 N5 #6 0.048 C6 #7 -0.302 C7 #8 -0.150
C8 #9 -0.086 C9 #10 -0.088 C10 #11 0.716 O10 #12 -0.570
N11 #13 -0.490 C12 #14 0.570 O13 #15 -0.570 H1 #16 0.370
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H6 #21 0.150 H7 #22 0.150 H11 #23 0.370 H12 #24 0.060
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000
C4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O10 #12 0.000
N11 #13 0.000 C12 #14 0.000 O13 #15 0.000 H1 #16 0.000
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H6 #21 0.000 H7 #22 0.000 H11 #23 0.000 H12 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -60.11998
Bond Stretching 0.91901
Angle Bending 5.35420
Out-of-Plane Bending 0.14518
Stretch-Bend -0.00224
Bond Torsion
Rotatable Bonds 1.13818
Ring Bonds 0.09852
Total Torsion 1.23670
Nonbonded
vdW Repulsion 35.78735
vdW Attraction -20.95276
Net vdW 14.83459
Electrostatic -82.60741
RMS gradient = 2.05E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.373 1.369 0.004 0.006 5.829
N1 #1 C9 #10 10 63 0 1.376 1.369 0.007 0.021 6.137
N1 #1 H1 #16 10 28 0 1.018 1.015 0.003 0.005 6.663
C2 #2 O2 #3 3 7 0 1.229 1.222 0.007 0.048 12.950
C2 #2 C3 #4 3 1 0 1.517 1.492 0.025 0.177 4.190
C3 #4 C4 #5 1 1 0 1.516 1.508 0.008 0.022 4.258
C3 #4 H31 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #4 H32 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #5 N5 #6 1 39 0 1.448 1.445 0.003 0.005 6.114
C4 #5 H41 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #5 H42 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
N5 #6 C6 #7 39 63 0 1.361 1.364 -0.003 0.004 6.301
N5 #6 C9 #10 39 63 0 1.366 1.364 0.002 0.002 6.301
C6 #7 C7 #8 63 64 0 1.381 1.377 0.004 0.008 7.118
C6 #7 H6 #21 63 5 0 1.083 1.080 0.003 0.003 5.531
C7 #8 C8 #9 64 64 0 1.435 1.418 0.017 0.084 4.313
C7 #8 H7 #22 64 5 0 1.082 1.080 0.002 0.002 5.506
C8 #9 C9 #10 64 63 0 1.386 1.377 0.009 0.039 7.118
C8 #9 C10 #11 64 3 1 1.463 1.431 0.032 0.373 5.288
C10 #11 O10 #12 3 7 0 1.229 1.222 0.007 0.042 12.950
C10 #11 N11 #13 3 10 0 1.374 1.369 0.005 0.009 5.829
N11 #13 C12 #14 10 3 0 1.364 1.369 -0.005 0.012 5.829
N11 #13 H11 #23 10 28 0 1.006 1.015 -0.009 0.038 6.663
C12 #14 O13 #15 3 7 0 1.225 1.222 0.003 0.009 12.950
C12 #14 H12 #24 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 0.9190
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9 3 10 63 0 122.185 115.381 6.804 1.055 1.091
C2 N1 #1 H1 3 10 28 0 118.289 120.277 -1.988 0.051 0.575
C9 N1 #1 H1 63 10 28 0 119.526 118.099 1.427 0.028 0.640
N1 C2 #2 O2 10 3 7 0 121.420 127.152 -5.732 0.679 0.907
N1 C2 #2 C3 10 3 1 0 116.848 112.735 4.113 0.354 0.984
O2 C2 #2 C3 7 3 1 0 121.547 124.410 -2.863 0.172 0.938
C2 C3 #4 C4 3 1 1 0 112.034 107.517 4.517 0.337 0.777
C2 C3 #4 H31 3 1 5 0 109.130 108.385 0.745 0.008 0.650
C2 C3 #4 H32 3 1 5 0 107.229 108.385 -1.156 0.019 0.650
C4 C3 #4 H31 1 1 5 0 109.736 110.549 -0.813 0.009 0.636
C4 C3 #4 H32 1 1 5 0 110.510 110.549 -0.039 0.000 0.636
H31 C3 #4 H32 5 1 5 0 108.091 108.836 -0.745 0.006 0.516
C3 C4 #5 N5 1 1 39 0 110.607 109.170 1.437 0.042 0.927
C3 C4 #5 H41 1 1 5 0 111.016 110.549 0.467 0.003 0.636
C3 C4 #5 H42 1 1 5 0 111.086 110.549 0.537 0.004 0.636
N5 C4 #5 H41 39 1 5 0 108.570 106.299 2.271 0.090 0.811
N5 C4 #5 H42 39 1 5 0 106.454 106.299 0.155 0.000 0.811
H41 C4 #5 H42 5 1 5 0 108.966 108.836 0.130 0.000 0.516
C4 N5 #6 C6 1 39 63 0 127.700 123.380 4.320 0.339 0.854
C4 N5 #6 C9 1 39 63 0 121.831 123.380 -1.549 0.045 0.854
C6 N5 #6 C9 63 39 63 0 110.308 109.599 0.709 0.013 1.152
N5 C6 #7 C7 39 63 64 0 107.183 107.255 -0.072 0.000 0.813
N5 C6 #7 H6 39 63 5 0 121.781 121.127 0.654 0.006 0.617
C7 C6 #7 H6 64 63 5 0 131.024 131.721 -0.697 0.006 0.577
C6 C7 #8 C8 63 64 64 0 108.380 108.239 0.141 0.000 0.866
C6 C7 #8 H7 63 64 5 0 123.864 126.170 -2.306 0.059 0.501
C8 C7 #8 H7 64 64 5 0 127.749 127.405 0.344 0.001 0.546
C7 C8 #9 C9 64 64 63 0 105.381 108.239 -2.858 0.158 0.866
C7 C8 #9 C10 64 64 3 1 130.328 128.286 2.042 0.070 0.774
C9 C8 #9 C10 63 64 3 1 124.290 124.890 -0.600 0.007 0.828
N1 C9 #10 N5 10 63 39 0 120.520 120.356 0.164 0.001 1.084
N1 C9 #10 C8 10 63 64 0 130.742 128.750 1.992 0.074 0.867
N5 C9 #10 C8 39 63 64 0 108.715 107.255 1.460 0.038 0.813
C8 C10 #11 O10 64 3 7 1 121.944 124.133 -2.189 0.114 1.071
C8 C10 #11 N11 64 3 10 1 114.964 113.233 1.731 0.071 1.098
O10 C10 #11 N11 7 3 10 0 123.091 127.152 -4.061 0.337 0.907
C10 N11 #13 C12 3 10 3 0 123.517 120.274 3.243 0.160 0.709
C10 N11 #13 H11 3 10 28 0 121.099 120.277 0.822 0.008 0.575
C12 N11 #13 H11 3 10 28 0 115.213 120.277 -5.064 0.335 0.575
N11 C12 #14 O13 10 3 7 0 122.339 127.152 -4.813 0.476 0.907
N11 C12 #14 H12 10 3 5 0 114.795 111.761 3.034 0.173 0.874
O13 C12 #14 H12 7 3 5 0 122.865 123.439 -0.574 0.005 0.670
TOTAL ANGLE STRAIN ENERGY = 5.3542
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9 3 10 63 0 122.185 6.804 0.004 0.019 0.300
C9 N1 #1 C2 63 10 3 0 122.185 6.804 0.007 0.036 0.300
C2 N1 #1 H1 3 10 28 0 118.289 -1.988 0.004 -0.003 0.137
H1 N1 #1 C2 28 10 3 0 118.289 -1.988 0.003 -0.001 0.066
C9 N1 #1 H1 63 10 28 0 119.526 1.427 0.007 0.008 0.300
H1 N1 #1 C9 28 10 63 0 119.526 1.427 0.003 0.001 0.100
N1 C2 #2 O2 10 3 7 0 121.420 -5.732 0.004 -0.019 0.353
O2 C2 #2 N1 7 3 10 0 121.420 -5.732 0.007 -0.080 0.771
N1 C2 #2 C3 10 3 1 0 116.848 4.113 0.004 0.028 0.732
C3 C2 #2 N1 1 3 10 0 116.848 4.113 0.025 0.057 0.223
O2 C2 #2 C3 7 3 1 0 121.547 -2.863 0.007 -0.044 0.856
C3 C2 #2 O2 1 3 7 0 121.547 -2.863 0.025 -0.027 0.154
C2 C3 #4 C4 3 1 1 0 112.034 4.517 0.025 0.026 0.092
C4 C3 #4 C2 1 1 3 0 112.034 4.517 0.008 0.020 0.211
C2 C3 #4 H31 3 1 5 0 109.130 0.745 0.025 0.007 0.157
H31 C3 #4 C2 5 1 3 0 109.130 0.745 0.002 0.000 0.115
C2 C3 #4 H32 3 1 5 0 107.229 -1.156 0.025 -0.011 0.157
H32 C3 #4 C2 5 1 3 0 107.229 -1.156 0.004 -0.001 0.115
C4 C3 #4 H31 1 1 5 0 109.736 -0.813 0.008 -0.004 0.227
H31 C3 #4 C4 5 1 1 0 109.736 -0.813 0.002 0.000 0.070
C4 C3 #4 H32 1 1 5 0 110.510 -0.039 0.008 0.000 0.227
H32 C3 #4 C4 5 1 1 0 110.510 -0.039 0.004 0.000 0.070
H31 C3 #4 H32 5 1 5 0 108.091 -0.745 0.002 0.000 0.115
H32 C3 #4 H31 5 1 5 0 108.091 -0.745 0.004 -0.001 0.115
C3 C4 #5 N5 1 1 39 0 110.607 1.437 0.008 0.004 0.144
N5 C4 #5 C3 39 1 1 0 110.607 1.437 0.003 0.007 0.595
C3 C4 #5 H41 1 1 5 0 111.016 0.467 0.008 0.002 0.227
H41 C4 #5 C3 5 1 1 0 111.016 0.467 0.002 0.000 0.070
C3 C4 #5 H42 1 1 5 0 111.086 0.537 0.008 0.003 0.227
H42 C4 #5 C3 5 1 1 0 111.086 0.537 0.003 0.000 0.070
N5 C4 #5 H41 39 1 5 0 108.570 2.271 0.003 0.011 0.607
H41 C4 #5 N5 5 1 39 0 108.570 2.271 0.002 0.001 0.092
N5 C4 #5 H42 39 1 5 0 106.454 0.155 0.003 0.001 0.607
H42 C4 #5 N5 5 1 39 0 106.454 0.155 0.003 0.000 0.092
H41 C4 #5 H42 5 1 5 0 108.966 0.130 0.002 0.000 0.115
H42 C4 #5 H41 5 1 5 0 108.966 0.130 0.003 0.000 0.115
C4 N5 #6 C6 1 39 63 0 127.700 4.320 0.003 0.011 0.313
C6 N5 #6 C4 63 39 1 0 127.700 4.320 -0.003 -0.016 0.500
C4 N5 #6 C9 1 39 63 0 121.831 -1.549 0.003 -0.004 0.313
C9 N5 #6 C4 63 39 1 0 121.831 -1.549 0.002 -0.004 0.500
C6 N5 #6 C9 63 39 63 0 110.308 0.709 -0.003 -0.002 0.469
C9 N5 #6 C6 63 39 63 0 110.308 0.709 0.002 0.002 0.469
N5 C6 #7 C7 39 63 64 0 107.183 -0.072 -0.003 0.000 0.422
C7 C6 #7 N5 64 63 39 0 107.183 -0.072 0.004 0.000 0.409
N5 C6 #7 H6 39 63 5 0 121.781 0.654 -0.003 -0.003 0.654
H6 C6 #7 N5 5 63 39 0 121.781 0.654 0.003 0.000 0.009
C7 C6 #7 H6 64 63 5 0 131.024 -0.697 0.004 -0.003 0.370
H6 C6 #7 C7 5 63 64 0 131.024 -0.697 0.003 0.000 0.055
C6 C7 #8 C8 63 64 64 0 108.380 0.141 0.004 0.000 0.206
C8 C7 #8 C6 64 64 63 0 108.380 0.141 0.017 0.000 0.030
C6 C7 #8 H7 63 64 5 0 123.864 -2.306 0.004 -0.008 0.345
H7 C7 #8 C6 5 64 63 0 123.864 -2.306 0.002 -0.001 0.086
C8 C7 #8 H7 64 64 5 0 127.749 0.344 0.017 0.005 0.369
H7 C7 #8 C8 5 64 64 0 127.749 0.344 0.002 0.000 0.085
C7 C8 #9 C9 64 64 63 0 105.381 -2.858 0.017 -0.004 0.030
C9 C8 #9 C7 63 64 64 0 105.381 -2.858 0.009 -0.013 0.206
C7 C8 #9 C10 64 64 3 1 130.328 2.042 0.017 0.026 0.300
C10 C8 #9 C7 3 64 64 1 130.328 2.042 0.032 0.050 0.300
C9 C8 #9 C10 63 64 3 1 124.290 -0.600 0.009 -0.004 0.300
C10 C8 #9 C9 3 64 63 1 124.290 -0.600 0.032 -0.015 0.300
N1 C9 #10 N5 10 63 39 0 120.520 0.164 0.007 0.001 0.300
N5 C9 #10 N1 39 63 10 0 120.520 0.164 0.002 0.000 0.300
N1 C9 #10 C8 10 63 64 0 130.742 1.992 0.007 0.011 0.300
C8 C9 #10 N1 64 63 10 0 130.742 1.992 0.009 0.013 0.300
N5 C9 #10 C8 39 63 64 0 108.715 1.460 0.002 0.003 0.422
C8 C9 #10 N5 64 63 39 0 108.715 1.460 0.009 0.013 0.409
C8 C10 #11 O10 64 3 7 2 121.944 -2.189 0.032 -0.053 0.300
O10 C10 #11 C8 7 3 64 2 121.944 -2.189 0.007 -0.011 0.300
C8 C10 #11 N11 64 3 10 2 114.964 1.731 0.032 0.042 0.300
N11 C10 #11 C8 10 3 64 2 114.964 1.731 0.005 0.006 0.300
O10 C10 #11 N11 7 3 10 0 123.091 -4.061 0.007 -0.053 0.771
N11 C10 #11 O10 10 3 7 0 123.091 -4.061 0.005 -0.017 0.353
C10 N11 #13 C12 3 10 3 0 123.517 3.243 0.005 -0.008 -0.219
C12 N11 #13 C10 3 10 3 0 123.517 3.243 -0.005 0.009 -0.219
C10 N11 #13 H11 3 10 28 0 121.099 0.822 0.005 0.001 0.137
H11 N11 #13 C10 28 10 3 0 121.099 0.822 -0.009 -0.001 0.066
C12 N11 #13 H11 3 10 28 0 115.213 -5.064 -0.005 0.009 0.137
H11 N11 #13 C12 28 10 3 0 115.213 -5.064 -0.009 0.007 0.066
N11 C12 #14 O13 10 3 7 0 122.339 -4.813 -0.005 0.023 0.353
O13 C12 #14 N11 7 3 10 0 122.339 -4.813 0.003 -0.028 0.771
N11 C12 #14 H12 10 3 5 0 114.795 3.034 -0.005 -0.025 0.619
H12 C12 #14 N11 5 3 10 0 114.795 3.034 0.001 0.002 0.169
O13 C12 #14 H12 7 3 5 0 122.865 -0.574 0.003 -0.004 0.805
H12 C12 #14 O13 5 3 7 0 122.865 -0.574 0.001 0.000 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0022
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C9 H1 #16 3 10 63 28 0.000 0.000 -0.020
C2 N1 H1 C9 #10 3 10 28 63 0.000 0.000 -0.020
C9 N1 H1 C2 #2 63 10 28 3 0.000 0.000 -0.020
N1 C2 O2 C3 #4 10 3 7 1 -4.338 0.053 0.129
N1 C2 C3 O2 #3 10 3 1 7 4.149 0.049 0.129
O2 C2 C3 N1 #1 7 3 1 10 -4.344 0.053 0.129
C4 N5 C6 C9 #10 1 39 63 63 4.309 0.005 0.012
C4 N5 C9 C6 #7 1 39 63 63 -4.013 0.004 0.012
C6 N5 C9 C4 #5 63 39 63 1 3.635 0.003 0.012
N5 C6 C7 H6 #21 39 63 64 5 -0.935 0.000 0.019
N5 C6 H6 C7 #8 39 63 5 64 1.051 0.000 0.019
C7 C6 H6 N5 #6 64 63 5 39 -1.184 0.001 0.019
C6 C7 C8 H7 #22 63 64 64 5 -0.744 0.000 0.006
C6 C7 H7 C8 #9 63 64 5 64 0.850 0.000 0.006
C8 C7 H7 C6 #7 64 64 5 63 -0.893 0.000 0.006
C7 C8 C9 C10 #11 64 64 63 3 0.221 0.000 0.040
C7 C8 C10 C9 #10 64 64 3 63 -0.280 0.000 0.040
C9 C8 C10 C7 #8 63 64 3 64 0.258 0.000 0.040
N1 C9 N5 C8 #9 10 63 39 64 1.480 0.002 0.050
N1 C9 C8 N5 #6 10 63 64 39 -1.683 0.003 0.050
N5 C9 C8 N1 #1 39 63 64 10 1.347 0.002 0.050
C8 C10 O10 N11 #13 64 3 7 10 -0.320 0.000 0.116
C8 C10 N11 O10 #12 64 3 10 7 0.300 0.000 0.116
O10 C10 N11 C8 #9 7 3 10 64 -0.324 0.000 0.116
C10 N11 C12 H11 #23 3 10 3 28 4.264 -0.012 -0.030
C10 N11 H11 C12 #14 3 10 28 3 -4.151 -0.011 -0.030
C12 N11 H11 C10 #11 3 10 28 3 3.928 -0.010 -0.030
N11 C12 O13 H12 #24 10 3 7 5 -0.322 0.000 0.102
N11 C12 H12 O13 #15 10 3 5 7 0.299 0.000 0.102
O13 C12 H12 N11 #13 7 3 5 10 -0.324 0.000 0.102
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1452
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #4 C4 10 3 1 1 0 36.024 0.025 -0.927 1.112 1.388
N1 C2 #2 C3 #4 H31 10 3 1 5 0 157.757 0.110 -0.412 0.693 0.087
N1 C2 #2 C3 #4 H32 10 3 1 5 0 -85.391 0.499 -0.412 0.693 0.087
N1 C9 #10 N5 #6 C4 10 63 39 1 0 -4.539 0.025 0.000 4.000 0.000
N1 C9 #10 N5 #6 C6 10 63 39 63 0 179.740 0.000 0.000 4.000 0.000
N1 C9 #10 C8 #9 C7 10 63 64 64 0 179.977 0.000 0.000 7.000 0.000
N1 C9 #10 C8 #9 C10 10 63 64 3 0 -0.291 0.000 0.000 7.000 0.000
C2 N1 #1 C9 #10 N5 3 10 63 39 0 -8.261 0.124 0.000 6.000 0.000
C2 N1 #1 C9 #10 C8 3 10 63 64 0 173.693 0.072 0.000 6.000 0.000
C2 C3 #4 C4 #5 N5 3 1 1 39 0 -45.402 0.042 0.000 0.000 0.300
C2 C3 #4 C4 #5 H41 3 1 1 5 0 -165.995 0.000 -0.256 0.058 0.000
C2 C3 #4 C4 #5 H42 3 1 1 5 0 72.587 -0.113 -0.256 0.058 0.000
O2 C2 #2 N1 #1 C9 7 3 10 63 0 175.964 0.030 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -4.025 1.009 1.435 4.975 -0.454
O2 C2 #2 C3 #4 C4 7 3 1 1 0 -148.846 0.269 0.825 0.139 0.325
O2 C2 #2 C3 #4 H31 7 3 1 5 0 -27.113 0.508 0.659 -1.407 0.308
O2 C2 #2 C3 #4 H32 7 3 1 5 0 89.739 -0.924 0.659 -1.407 0.308
C3 C2 #2 N1 #1 C9 1 3 10 63 0 -8.899 0.144 0.000 6.000 0.000
C3 C2 #2 N1 #1 H1 1 3 10 28 0 171.112 0.208 -0.294 5.805 1.342
C3 C4 #5 N5 #6 C6 1 1 39 63 0 -153.380 -0.039 0.000 -0.080 -0.056
C3 C4 #5 N5 #6 C9 1 1 39 63 0 31.694 -0.048 0.000 -0.080 -0.056
C4 N5 #6 C6 #7 C7 1 39 63 64 0 -174.318 0.039 0.000 4.000 0.000
C4 N5 #6 C6 #7 H6 1 39 63 5 0 4.582 0.026 0.000 4.000 0.000
C4 N5 #6 C9 #10 C8 1 39 63 64 0 173.897 0.045 0.000 4.000 0.000
N5 C4 #5 C3 #4 H31 39 1 1 5 0 -166.788 0.032 0.000 0.000 0.278
N5 C4 #5 C3 #4 H32 39 1 1 5 0 74.106 0.036 0.000 0.000 0.278
N5 C6 #7 C7 #8 C8 39 63 64 64 0 0.039 0.000 0.000 7.000 0.000
N5 C6 #7 C7 #8 H7 39 63 64 5 0 179.143 0.002 0.000 7.000 0.000
N5 C9 #10 N1 #1 H1 39 63 10 28 0 171.728 0.124 0.000 6.000 0.000
N5 C9 #10 C8 #9 C7 39 63 64 64 0 1.755 0.007 0.000 7.000 0.000
N5 C9 #10 C8 #9 C10 39 63 64 3 0 -178.513 0.005 0.000 7.000 0.000
C6 N5 #6 C4 #5 H41 63 39 1 5 0 -31.340 -0.053 0.000 0.000 -0.113
C6 N5 #6 C4 #5 H42 63 39 1 5 0 85.835 -0.044 0.000 0.000 -0.113
C6 N5 #6 C9 #10 C8 63 39 63 64 0 -1.823 0.004 0.000 4.000 0.000
C6 C7 #8 C8 #9 C9 63 64 64 63 0 -1.104 0.003 0.000 7.000 0.000
C6 C7 #8 C8 #9 C10 63 64 64 3 0 179.187 0.001 0.000 7.000 0.000
C7 C6 #7 N5 #6 C9 64 63 39 63 0 1.086 0.001 0.000 4.000 0.000
C7 C8 #9 C10 #11 O10 64 64 3 7 1 -177.341 0.005 0.000 2.500 0.000
C7 C8 #9 C10 #11 N11 64 64 3 10 1 2.306 0.004 0.000 2.500 0.000
C8 C7 #8 C6 #7 H6 64 64 63 5 0 -178.721 0.003 0.000 7.000 0.000
C8 C9 #10 N1 #1 H1 64 63 10 28 0 -6.318 0.073 0.000 6.000 0.000
C8 C10 #11 N11 #13 C12 64 3 10 3 2 177.254 0.014 0.000 6.000 0.000
C8 C10 #11 N11 #13 H11 64 3 10 28 2 2.235 0.009 0.000 6.000 0.000
C9 N5 #6 C4 #5 H41 63 39 1 5 0 153.734 -0.046 0.000 0.000 -0.113
C9 N5 #6 C4 #5 H42 63 39 1 5 0 -89.091 -0.054 0.000 0.000 -0.113
C9 N5 #6 C6 #7 H6 63 39 63 5 0 179.986 0.000 0.000 4.000 0.000
C9 C8 #9 C7 #8 H7 63 64 64 5 0 179.837 0.000 0.000 7.000 0.000
C9 C8 #9 C10 #11 O10 63 64 3 7 1 2.998 0.007 0.000 2.500 0.000
C9 C8 #9 C10 #11 N11 63 64 3 10 1 -177.355 0.005 0.000 2.500 0.000
C10 C8 #9 C7 #8 H7 3 64 64 5 0 0.128 0.000 0.000 7.000 0.000
C10 N11 #13 C12 #14 O13 3 10 3 7 0 -175.957 -0.004 0.776 -0.585 -0.145
C10 N11 #13 C12 #14 H12 3 10 3 5 0 3.688 -0.521 -0.751 5.348 0.209
O10 C10 #11 N11 #13 C12 7 3 10 3 0 -3.103 0.630 0.776 -0.585 -0.145
O10 C10 #11 N11 #13 H11 7 3 10 28 0 -178.123 0.005 1.435 4.975 -0.454
O13 C12 #14 N11 #13 H11 7 3 10 28 0 -0.671 0.982 1.435 4.975 -0.454
H31 C3 #4 C4 #5 H41 5 1 1 5 0 72.619 -1.045 0.284 -1.386 0.314
H31 C3 #4 C4 #5 H42 5 1 1 5 0 -48.798 -0.523 0.284 -1.386 0.314
H32 C3 #4 C4 #5 H41 5 1 1 5 0 -46.487 -0.452 0.284 -1.386 0.314
H32 C3 #4 C4 #5 H42 5 1 1 5 0 -167.905 -0.027 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 63 64 5 0 0.383 0.000 0.000 7.000 0.000
H11 N11 #13 C12 #14 H12 28 10 3 5 0 178.975 0.002 -0.388 5.972 0.459
TOTAL TORSION STRAIN ENERGY = 1.2367
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-66.635 14.835 35.787 -20.953 -82.607 1.138
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.831 1.711 2.847 -1.136 -10.917 3.914 0.070
C4 #5 O2 #3 3.611 -0.063 0.106 -0.169 -9.911 3.747 0.067
N5 #6 C2 #2 2.806 2.311 3.656 -1.345 2.362 3.984 0.070
N5 #6 O2 #3 4.029 -0.060 0.029 -0.089 -2.209 3.776 0.068
C6 #7 N1 #1 3.535 0.038 0.369 -0.332 10.350 4.055 0.068
C6 #7 C2 #2 4.149 -0.066 0.057 -0.123 -13.571 4.095 0.067
C6 #7 C3 #4 3.719 -0.032 0.209 -0.242 -1.216 4.075 0.067
C7 #8 N1 #1 3.603 0.001 0.294 -0.293 5.052 4.055 0.068
C7 #8 C2 #2 4.594 -0.048 0.015 -0.063 -6.103 4.095 0.067
C7 #8 C3 #4 4.572 -0.048 0.015 -0.063 -0.657 4.075 0.067
C7 #8 C4 #5 3.621 0.001 0.289 -0.287 -2.601 4.075 0.067
C8 #9 C2 #2 3.734 -0.032 0.212 -0.244 -3.220 4.095 0.067
C8 #9 C3 #4 4.157 -0.065 0.052 -0.117 -0.414 4.075 0.067
C8 #9 C4 #5 3.616 0.004 0.293 -0.290 -1.493 4.075 0.067
C9 #10 O2 #3 3.527 -0.016 0.225 -0.241 3.477 3.916 0.061
C9 #10 C3 #4 2.804 2.824 4.309 -1.485 -0.466 4.075 0.067
C10 #11 N1 #1 3.113 0.507 1.148 -0.641 -27.853 3.938 0.070
C10 #11 C2 #2 4.477 -0.048 0.015 -0.063 29.885 3.984 0.068
C10 #11 N5 #6 3.644 -0.036 0.214 -0.250 2.298 3.984 0.070
C10 #11 C6 #7 3.718 -0.027 0.224 -0.251 -14.274 4.095 0.067
O10 #12 N1 #1 2.916 0.573 1.249 -0.675 31.529 3.717 0.070
O10 #12 C2 #2 4.240 -0.047 0.014 -0.061 -25.103 3.776 0.066
O10 #12 N5 #6 4.218 -0.050 0.016 -0.066 -2.111 3.776 0.068
O10 #12 C7 #8 3.717 -0.053 0.118 -0.171 5.653 3.916 0.061
O10 #12 C9 #10 2.897 1.133 1.989 -0.857 4.220 3.916 0.061
N11 #13 N1 #1 4.464 -0.047 0.012 -0.058 17.809 3.890 0.072
N11 #13 C6 #7 4.305 -0.060 0.031 -0.092 11.269 4.055 0.068
N11 #13 C7 #8 2.976 1.394 2.399 -1.005 6.050 4.055 0.068
N11 #13 C9 #10 3.699 -0.033 0.214 -0.247 2.851 4.055 0.068
C12 #14 C7 #8 4.335 -0.060 0.032 -0.092 -6.475 4.095 0.067
C12 #14 C8 #9 3.687 -0.018 0.247 -0.265 -3.267 4.095 0.067
C12 #14 O10 #12 2.800 1.182 2.091 -0.909 -28.389 3.776 0.066
O13 #15 C10 #11 3.530 -0.050 0.153 -0.204 -28.390 3.776 0.066
O13 #15 O10 #12 4.023 -0.048 0.012 -0.060 26.488 3.493 0.076
H1 #16 O2 #3 2.502 -0.019 0.014 -0.033 -20.585 2.443 0.019
H1 #16 C3 #4 3.389 -0.032 0.021 -0.053 1.634 3.276 0.033
H1 #16 N5 #6 3.293 -0.034 0.035 -0.069 1.312 3.299 0.034
H1 #16 C8 #9 2.789 0.119 0.347 -0.228 -2.791 3.403 0.031
H1 #16 C10 #11 2.880 0.017 0.175 -0.158 30.020 3.299 0.033
H1 #16 O10 #12 2.300 -0.016 0.041 -0.056 -29.805 2.443 0.019
H31 #17 N1 #1 3.338 -0.023 0.068 -0.091 0.000 3.563 0.030
H31 #17 O2 #3 2.566 0.310 0.666 -0.356 0.000 3.280 0.036
H31 #17 N5 #6 3.371 -0.020 0.073 -0.093 0.000 3.633 0.028
H31 #17 C9 #10 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025
H32 #18 N1 #1 2.907 0.123 0.346 -0.223 0.000 3.563 0.030
H32 #18 O2 #3 2.891 0.008 0.173 -0.165 0.000 3.280 0.036
H32 #18 N5 #6 2.818 0.277 0.572 -0.295 0.000 3.633 0.028
H32 #18 C6 #7 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H32 #18 C9 #10 3.158 0.066 0.228 -0.162 0.000 3.793 0.025
H41 #19 N1 #1 3.823 -0.026 0.012 -0.037 0.000 3.563 0.030
H41 #19 C2 #2 3.457 -0.024 0.052 -0.076 0.000 3.633 0.027
H41 #19 C6 #7 2.691 0.750 1.202 -0.452 0.000 3.793 0.025
H41 #19 C7 #8 3.985 -0.023 0.013 -0.036 0.000 3.793 0.025
H41 #19 C9 #10 3.304 0.014 0.135 -0.121 0.000 3.793 0.025
H41 #19 H31 #17 2.583 0.014 0.121 -0.107 0.000 2.970 0.022
H41 #19 H32 #18 2.432 0.083 0.242 -0.158 0.000 2.970 0.022
H42 #20 N1 #1 3.207 -0.008 0.111 -0.118 0.000 3.563 0.030
H42 #20 C2 #2 2.883 0.187 0.433 -0.246 0.000 3.633 0.027
H42 #20 C6 #7 2.969 0.209 0.449 -0.241 0.000 3.793 0.025
H42 #20 C7 #8 4.020 -0.022 0.012 -0.034 0.000 3.793 0.025
H42 #20 C8 #9 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H42 #20 C9 #10 2.926 0.260 0.524 -0.264 0.000 3.793 0.025
H42 #20 H31 #17 2.433 0.082 0.240 -0.157 0.000 2.970 0.022
H42 #20 H32 #18 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #21 C4 #5 2.827 0.225 0.494 -0.269 3.319 3.599 0.028
H6 #21 C8 #9 3.349 0.004 0.115 -0.111 -0.945 3.793 0.025
H6 #21 C9 #10 3.261 0.026 0.158 -0.131 -0.988 3.793 0.025
H6 #21 H41 #19 2.595 0.010 0.114 -0.104 0.000 2.970 0.022
H7 #22 N5 #6 3.245 -0.003 0.116 -0.119 0.540 3.633 0.028
H7 #22 C9 #10 3.299 0.016 0.138 -0.122 -0.977 3.793 0.025
H7 #22 C10 #11 3.055 0.058 0.227 -0.169 8.613 3.633 0.027
H7 #22 N11 #13 2.895 0.134 0.363 -0.229 -8.288 3.563 0.030
H7 #22 H6 #21 2.696 -0.009 0.072 -0.081 2.041 2.970 0.022
H11 #23 C7 #8 2.606 0.368 0.721 -0.353 -6.939 3.403 0.031
H11 #23 C8 #9 2.554 0.484 0.885 -0.402 -3.043 3.403 0.031
H11 #23 O13 #15 2.451 -0.019 0.018 -0.037 -21.004 2.443 0.019
H11 #23 H7 #22 2.192 0.172 0.375 -0.203 8.222 2.792 0.021
H12 #24 C8 #9 4.033 -0.022 0.011 -0.033 -0.420 3.793 0.025
H12 #24 C10 #11 2.589 0.795 1.285 -0.490 4.054 3.633 0.027
H12 #24 O10 #12 2.454 0.581 1.054 -0.473 -4.535 3.280 0.036
H12 #24 H11 #23 2.955 -0.019 0.010 -0.029 1.840 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEZDUH
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 F2 #2 11 F3 #3 11 F4 #4 11
F5 #5 11 F6 #6 11 C1 #7 20 C2 #8 20
C3 #9 1 C4 #10 1 C5 #11 20 C6 #12 20
C7 #13 1 C8 #14 1 H4 #15 5 H4_ #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H7_ #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F F2 #2 F F3 #3 F F4 #4 F
F5 #5 F F6 #6 F C1 #7 CR4R C2 #8 CR4R
C3 #9 CR C4 #10 CR C5 #11 CR4R C6 #12 CR4R
C7 #13 CR C8 #14 CR H4 #15 HC H4_ #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H7_ #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.298 F2 #2 -0.298 F3 #3 -0.340 F4 #4 -0.340
F5 #5 -0.340 F6 #6 -0.340 C1 #7 0.298 C2 #8 0.298
C3 #9 0.680 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.680 H4 #15 0.000 H4_ #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 F2 #2 0.000 F3 #3 0.000 F4 #4 0.000
F5 #5 0.000 F6 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 H4 #15 0.000 H4_ #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 50.63786
Bond Stretching 2.18455
Angle Bending 29.82257
Out-of-Plane Bending 0.00000
Stretch-Bend -3.06454
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 12.39404
Total Torsion 12.39404
Nonbonded
vdW Repulsion 14.16716
vdW Attraction -12.84731
Net vdW 1.31985
Electrostatic 7.98139
RMS gradient = 1.73E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 C1 #7 11 20 0 1.344 1.348 -0.004 0.008 6.339
F2 #2 C2 #8 11 20 0 1.344 1.348 -0.004 0.008 6.339
F3 #3 C3 #9 11 1 0 1.349 1.360 -0.011 0.054 6.011
F4 #4 C3 #9 11 1 0 1.345 1.360 -0.015 0.094 6.011
F5 #5 C8 #14 11 1 0 1.345 1.360 -0.015 0.095 6.011
F6 #6 C8 #14 11 1 0 1.349 1.360 -0.011 0.053 6.011
C1 #7 C2 #8 20 20 0 1.549 1.526 0.023 0.136 3.663
C1 #7 C5 #11 20 20 0 1.567 1.526 0.041 0.408 3.663
C1 #7 C8 #14 20 1 0 1.512 1.504 0.008 0.021 4.650
C2 #8 C3 #9 20 1 0 1.512 1.504 0.008 0.021 4.650
C2 #8 C6 #12 20 20 0 1.567 1.526 0.041 0.408 3.663
C3 #9 C4 #10 1 1 0 1.515 1.508 0.007 0.016 4.258
C4 #10 C5 #11 1 20 0 1.523 1.504 0.019 0.122 4.650
C4 #10 H4 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H4_ #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #11 C6 #12 20 20 0 1.576 1.526 0.050 0.598 3.663
C5 #11 H5 #17 20 5 0 1.091 1.093 -0.002 0.002 4.852
C6 #12 C7 #13 20 1 0 1.523 1.504 0.019 0.122 4.650
C6 #12 H6 #18 20 5 0 1.091 1.093 -0.002 0.002 4.852
C7 #13 C8 #14 1 1 0 1.515 1.508 0.007 0.016 4.258
C7 #13 H7 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 H7_ #20 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.1846
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
F1 C1 #7 C2 11 20 20 0 120.883 116.673 4.210 0.396 1.051
F1 C1 #7 C5 11 20 20 0 119.000 116.673 2.327 0.123 1.051
F1 C1 #7 C8 11 20 1 0 116.009 110.993 5.016 0.624 1.173
C2 C1 #7 C5 20 20 20 4 80.583 90.294 -9.711 2.536 1.149
C2 C1 #7 C8 20 20 1 0 107.301 113.313 -6.012 0.414 0.502
C5 C1 #7 C8 20 20 1 0 107.544 113.313 -5.769 0.381 0.502
F2 C2 #8 C1 11 20 20 0 120.883 116.673 4.210 0.396 1.051
F2 C2 #8 C3 11 20 1 0 116.010 110.993 5.017 0.625 1.173
F2 C2 #8 C6 11 20 20 0 119.001 116.673 2.328 0.123 1.051
C1 C2 #8 C3 20 20 1 0 107.301 113.313 -6.012 0.414 0.502
C1 C2 #8 C6 20 20 20 4 80.581 90.294 -9.713 2.537 1.149
C3 C2 #8 C6 1 20 20 0 107.543 113.313 -5.770 0.381 0.502
F3 C3 #9 F4 11 1 11 0 109.124 106.081 3.043 0.326 1.638
F3 C3 #9 C2 11 1 20 0 111.141 107.637 3.504 0.326 1.243
F3 C3 #9 C4 11 1 1 0 111.514 108.313 3.201 0.269 1.225
F4 C3 #9 C2 11 1 20 0 112.114 107.637 4.477 0.529 1.243
F4 C3 #9 C4 11 1 1 0 112.384 108.313 4.071 0.432 1.225
C2 C3 #9 C4 20 1 1 0 100.385 108.659 -8.274 1.621 1.021
C3 C4 #10 C5 1 1 20 0 98.575 108.659 -10.084 2.436 1.021
C3 C4 #10 H4 1 1 5 0 112.432 110.549 1.883 0.049 0.636
C3 C4 #10 H4_ 1 1 5 0 112.434 110.549 1.885 0.049 0.636
C5 C4 #10 H4 20 1 5 0 111.530 111.000 0.530 0.004 0.706
C5 C4 #10 H4_ 20 1 5 0 111.537 111.000 0.537 0.004 0.706
H4 C4 #10 H4_ 5 1 5 0 109.947 108.836 1.111 0.014 0.516
C1 C5 #11 C4 20 20 1 0 107.052 113.313 -6.261 0.450 0.502
C1 C5 #11 C6 20 20 20 4 79.758 90.294 -10.536 3.002 1.149
C1 C5 #11 H5 20 20 5 0 118.462 113.940 4.522 0.245 0.564
C4 C5 #11 C6 1 20 20 0 108.282 113.313 -5.031 0.288 0.502
C4 C5 #11 H5 1 20 5 0 118.526 114.057 4.469 0.177 0.417
C6 C5 #11 H5 20 20 5 0 118.168 113.940 4.228 0.214 0.564
C2 C6 #12 C5 20 20 20 4 79.760 90.294 -10.534 3.001 1.149
C2 C6 #12 C7 20 20 1 0 107.052 113.313 -6.261 0.450 0.502
C2 C6 #12 H6 20 20 5 0 118.462 113.940 4.522 0.245 0.564
C5 C6 #12 C7 20 20 1 0 108.283 113.313 -5.030 0.288 0.502
C5 C6 #12 H6 20 20 5 0 118.166 113.940 4.226 0.214 0.564
C7 C6 #12 H6 1 20 5 0 118.527 114.057 4.470 0.177 0.417
C6 C7 #13 C8 20 1 1 0 98.577 108.659 -10.082 2.435 1.021
C6 C7 #13 H7 20 1 5 0 111.530 111.000 0.530 0.004 0.706
C6 C7 #13 H7_ 20 1 5 0 111.540 111.000 0.540 0.004 0.706
C8 C7 #13 H7 1 1 5 0 112.431 110.549 1.882 0.049 0.636
C8 C7 #13 H7_ 1 1 5 0 112.433 110.549 1.884 0.049 0.636
H7 C7 #13 H7_ 5 1 5 0 109.944 108.836 1.108 0.014 0.516
F5 C8 #14 F6 11 1 11 0 109.122 106.081 3.041 0.325 1.638
F5 C8 #14 C1 11 1 20 0 112.114 107.637 4.477 0.529 1.243
F5 C8 #14 C7 11 1 1 0 112.390 108.313 4.077 0.434 1.225
F6 C8 #14 C1 11 1 20 0 111.140 107.637 3.503 0.326 1.243
F6 C8 #14 C7 11 1 1 0 111.514 108.313 3.201 0.269 1.225
C1 C8 #14 C7 20 1 1 0 100.383 108.659 -8.276 1.622 1.021
TOTAL ANGLE STRAIN ENERGY = 29.8226
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
F1 C1 #7 C2 11 20 20 0 120.883 4.210 -0.004 -0.013 0.300
C2 C1 #7 F1 20 20 11 0 120.883 4.210 0.023 0.074 0.300
F1 C1 #7 C5 11 20 20 0 119.000 2.327 -0.004 -0.007 0.300
C5 C1 #7 F1 20 20 11 0 119.000 2.327 0.041 0.072 0.300
F1 C1 #7 C8 11 20 1 0 116.009 5.016 -0.004 -0.015 0.300
C8 C1 #7 F1 1 20 11 0 116.009 5.016 0.008 0.030 0.300
C2 C1 #7 C5 20 20 20 4 80.583 -9.711 0.023 -0.161 0.283
C5 C1 #7 C2 20 20 20 4 80.583 -9.711 0.041 -0.283 0.283
C2 C1 #7 C8 20 20 1 0 107.301 -6.012 0.023 -0.001 0.004
C8 C1 #7 C2 1 20 20 0 107.301 -6.012 0.008 -0.022 0.179
C5 C1 #7 C8 20 20 1 0 107.544 -5.769 0.041 -0.002 0.004
C8 C1 #7 C5 1 20 20 0 107.544 -5.769 0.008 -0.021 0.179
F2 C2 #8 C1 11 20 20 0 120.883 4.210 -0.004 -0.013 0.300
C1 C2 #8 F2 20 20 11 0 120.883 4.210 0.023 0.074 0.300
F2 C2 #8 C3 11 20 1 0 116.010 5.017 -0.004 -0.016 0.300
C3 C2 #8 F2 1 20 11 0 116.010 5.017 0.008 0.030 0.300
F2 C2 #8 C6 11 20 20 0 119.001 2.328 -0.004 -0.007 0.300
C6 C2 #8 F2 20 20 11 0 119.001 2.328 0.041 0.072 0.300
C1 C2 #8 C3 20 20 1 0 107.301 -6.012 0.023 -0.001 0.004
C3 C2 #8 C1 1 20 20 0 107.301 -6.012 0.008 -0.022 0.179
C1 C2 #8 C6 20 20 20 4 80.581 -9.713 0.023 -0.161 0.283
C6 C2 #8 C1 20 20 20 4 80.581 -9.713 0.041 -0.283 0.283
C3 C2 #8 C6 1 20 20 0 107.543 -5.770 0.008 -0.021 0.179
C6 C2 #8 C3 20 20 1 0 107.543 -5.770 0.041 -0.002 0.004
F3 C3 #9 F4 11 1 11 0 109.124 3.043 -0.011 -0.049 0.586
F4 C3 #9 F3 11 1 11 0 109.124 3.043 -0.015 -0.065 0.586
F3 C3 #9 C2 11 1 20 0 111.141 3.504 -0.011 -0.029 0.300
C2 C3 #9 F3 20 1 11 0 111.141 3.504 0.008 0.021 0.300
F3 C3 #9 C4 11 1 1 0 111.514 3.201 -0.011 -0.056 0.633
C4 C3 #9 F3 1 1 11 0 111.514 3.201 0.007 0.012 0.209
F4 C3 #9 C2 11 1 20 0 112.114 4.477 -0.015 -0.049 0.300
C2 C3 #9 F4 20 1 11 0 112.114 4.477 0.008 0.027 0.300
F4 C3 #9 C4 11 1 1 0 112.384 4.071 -0.015 -0.094 0.633
C4 C3 #9 F4 1 1 11 0 112.384 4.071 0.007 0.016 0.209
C2 C3 #9 C4 20 1 1 0 100.385 -8.274 0.008 -0.050 0.300
C4 C3 #9 C2 1 1 20 0 100.385 -8.274 0.007 -0.046 0.300
C3 C4 #10 C5 1 1 20 0 98.575 -10.084 0.007 -0.056 0.300
C5 C4 #10 C3 20 1 1 0 98.575 -10.084 0.019 -0.148 0.300
C3 C4 #10 H4 1 1 5 0 112.432 1.883 0.007 0.008 0.227
H4 C4 #10 C3 5 1 1 0 112.432 1.883 0.001 0.000 0.070
C3 C4 #10 H4_ 1 1 5 0 112.434 1.885 0.007 0.008 0.227
H4_ C4 #10 C3 5 1 1 0 112.434 1.885 0.001 0.000 0.070
C5 C4 #10 H4 20 1 5 0 111.530 0.530 0.019 0.008 0.327
H4 C4 #10 C5 5 1 20 0 111.530 0.530 0.001 0.000 0.069
C5 C4 #10 H4_ 20 1 5 0 111.537 0.537 0.019 0.009 0.327
H4_ C4 #10 C5 5 1 20 0 111.537 0.537 0.001 0.000 0.069
H4 C4 #10 H4_ 5 1 5 0 109.947 1.111 0.001 0.000 0.115
H4_ C4 #10 H4 5 1 5 0 109.947 1.111 0.001 0.000 0.115
C1 C5 #11 C4 20 20 1 0 107.052 -6.261 0.041 -0.003 0.004
C4 C5 #11 C1 1 20 20 0 107.052 -6.261 0.019 -0.055 0.179
C1 C5 #11 C6 20 20 20 4 79.758 -10.536 0.041 -0.307 0.283
C6 C5 #11 C1 20 20 20 4 79.758 -10.536 0.050 -0.375 0.283
C1 C5 #11 H5 20 20 5 0 118.462 4.522 0.041 0.037 0.079
H5 C5 #11 C1 5 20 20 0 118.462 4.522 -0.002 -0.002 0.101
C4 C5 #11 C6 1 20 20 0 108.282 -5.031 0.019 -0.044 0.179
C6 C5 #11 C4 20 20 1 0 108.282 -5.031 0.050 -0.003 0.004
C4 C5 #11 H5 1 20 5 0 118.526 4.469 0.019 0.063 0.290
H5 C5 #11 C4 5 20 1 0 118.526 4.469 -0.002 -0.002 0.098
C6 C5 #11 H5 20 20 5 0 118.168 4.228 0.050 0.042 0.079
H5 C5 #11 C6 5 20 20 0 118.168 4.228 -0.002 -0.002 0.101
C2 C6 #12 C5 20 20 20 4 79.760 -10.534 0.041 -0.307 0.283
C5 C6 #12 C2 20 20 20 4 79.760 -10.534 0.050 -0.375 0.283
C2 C6 #12 C7 20 20 1 0 107.052 -6.261 0.041 -0.003 0.004
C7 C6 #12 C2 1 20 20 0 107.052 -6.261 0.019 -0.055 0.179
C2 C6 #12 H6 20 20 5 0 118.462 4.522 0.041 0.037 0.079
H6 C6 #12 C2 5 20 20 0 118.462 4.522 -0.002 -0.002 0.101
C5 C6 #12 C7 20 20 1 0 108.283 -5.030 0.050 -0.003 0.004
C7 C6 #12 C5 1 20 20 0 108.283 -5.030 0.019 -0.044 0.179
C5 C6 #12 H6 20 20 5 0 118.166 4.226 0.050 0.042 0.079
H6 C6 #12 C5 5 20 20 0 118.166 4.226 -0.002 -0.002 0.101
C7 C6 #12 H6 1 20 5 0 118.527 4.470 0.019 0.063 0.290
H6 C6 #12 C7 5 20 1 0 118.527 4.470 -0.002 -0.002 0.098
C6 C7 #13 C8 20 1 1 0 98.577 -10.082 0.019 -0.148 0.300
C8 C7 #13 C6 1 1 20 0 98.577 -10.082 0.007 -0.056 0.300
C6 C7 #13 H7 20 1 5 0 111.530 0.530 0.019 0.008 0.327
H7 C7 #13 C6 5 1 20 0 111.530 0.530 0.001 0.000 0.069
C6 C7 #13 H7_ 20 1 5 0 111.540 0.540 0.019 0.009 0.327
H7_ C7 #13 C6 5 1 20 0 111.540 0.540 0.001 0.000 0.069
C8 C7 #13 H7 1 1 5 0 112.431 1.882 0.007 0.008 0.227
H7 C7 #13 C8 5 1 1 0 112.431 1.882 0.001 0.000 0.070
C8 C7 #13 H7_ 1 1 5 0 112.433 1.884 0.007 0.008 0.227
H7_ C7 #13 C8 5 1 1 0 112.433 1.884 0.001 0.000 0.070
H7 C7 #13 H7_ 5 1 5 0 109.944 1.108 0.001 0.000 0.115
H7_ C7 #13 H7 5 1 5 0 109.944 1.108 0.001 0.000 0.115
F5 C8 #14 F6 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586
F6 C8 #14 F5 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586
F5 C8 #14 C1 11 1 20 0 112.114 4.477 -0.015 -0.049 0.300
C1 C8 #14 F5 20 1 11 0 112.114 4.477 0.008 0.027 0.300
F5 C8 #14 C7 11 1 1 0 112.390 4.077 -0.015 -0.095 0.633
C7 C8 #14 F5 1 1 11 0 112.390 4.077 0.007 0.016 0.209
F6 C8 #14 C1 11 1 20 0 111.140 3.503 -0.011 -0.029 0.300
C1 C8 #14 F6 20 1 11 0 111.140 3.503 0.008 0.021 0.300
F6 C8 #14 C7 11 1 1 0 111.514 3.201 -0.011 -0.056 0.633
C7 C8 #14 F6 1 1 11 0 111.514 3.201 0.007 0.012 0.209
C1 C8 #14 C7 20 1 1 0 100.383 -8.276 0.008 -0.050 0.300
C7 C8 #14 C1 1 1 20 0 100.383 -8.276 0.007 -0.046 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -3.0645
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 C1 #7 C2 #8 F2 11 20 20 11 0 -78.321 0.043 0.000 0.000 0.200
F1 C1 #7 C2 #8 C3 11 20 20 1 0 57.856 0.001 0.000 0.000 0.200
F1 C1 #7 C2 #8 C6 11 20 20 20 0 163.423 0.035 0.000 0.000 0.200
F1 C1 #7 C5 #11 C4 11 20 20 1 0 -59.031 0.000 0.000 0.000 0.200
F1 C1 #7 C5 #11 C6 11 20 20 20 0 -165.173 0.029 0.000 0.000 0.200
F1 C1 #7 C5 #11 H5 11 20 20 5 0 78.231 0.042 0.000 0.000 0.200
F1 C1 #7 C8 #14 F5 11 20 1 11 0 61.097 0.000 0.000 0.000 0.350
F1 C1 #7 C8 #14 F6 11 20 1 11 0 -61.329 0.000 0.000 0.000 0.350
F1 C1 #7 C8 #14 C7 11 20 1 1 0 -179.401 0.000 0.000 0.000 0.350
F2 C2 #8 C1 #7 C5 11 20 20 20 0 163.423 0.035 0.000 0.000 0.200
F2 C2 #8 C1 #7 C8 11 20 20 1 0 57.855 0.001 0.000 0.000 0.200
F2 C2 #8 C3 #9 F3 11 20 1 11 0 -61.329 0.000 0.000 0.000 0.350
F2 C2 #8 C3 #9 F4 11 20 1 11 0 61.101 0.000 0.000 0.000 0.350
F2 C2 #8 C3 #9 C4 11 20 1 1 0 -179.403 0.000 0.000 0.000 0.350
F2 C2 #8 C6 #12 C5 11 20 20 20 0 -165.172 0.029 0.000 0.000 0.200
F2 C2 #8 C6 #12 C7 11 20 20 1 0 -59.029 0.000 0.000 0.000 0.200
F2 C2 #8 C6 #12 H6 11 20 20 5 0 78.233 0.042 0.000 0.000 0.200
F3 C3 #9 C2 #8 C1 11 1 20 20 0 160.064 0.087 0.000 0.000 0.350
F3 C3 #9 C2 #8 C6 11 1 20 20 0 74.727 0.050 0.000 0.000 0.350
F3 C3 #9 C4 #10 C5 11 1 1 20 0 -116.990 0.298 0.000 0.000 0.300
F3 C3 #9 C4 #10 H4 11 1 1 5 0 0.640 0.291 0.000 0.516 0.291
F3 C3 #9 C4 #10 H4_ 11 1 1 5 0 125.371 0.628 0.000 0.516 0.291
F4 C3 #9 C2 #8 C1 11 1 20 20 0 -77.505 0.069 0.000 0.000 0.350
F4 C3 #9 C2 #8 C6 11 1 20 20 0 -162.842 0.066 0.000 0.000 0.350
F4 C3 #9 C4 #10 C5 11 1 1 20 0 120.109 0.300 0.000 0.000 0.300
F4 C3 #9 C4 #10 H4 11 1 1 5 0 -122.261 0.659 0.000 0.516 0.291
F4 C3 #9 C4 #10 H4_ 11 1 1 5 0 2.470 0.291 0.000 0.516 0.291
F5 C8 #14 C1 #7 C2 11 1 20 20 0 -77.508 0.069 0.000 0.000 0.350
F5 C8 #14 C1 #7 C5 11 1 20 20 0 -162.848 0.066 0.000 0.000 0.350
F5 C8 #14 C7 #13 C6 11 1 1 20 0 120.109 0.300 0.000 0.000 0.300
F5 C8 #14 C7 #13 H7 11 1 1 5 0 -122.260 0.659 0.000 0.516 0.291
F5 C8 #14 C7 #13 H7_ 11 1 1 5 0 2.466 0.291 0.000 0.516 0.291
F6 C8 #14 C1 #7 C2 11 1 20 20 0 160.065 0.087 0.000 0.000 0.350
F6 C8 #14 C1 #7 C5 11 1 20 20 0 74.726 0.049 0.000 0.000 0.350
F6 C8 #14 C7 #13 C6 11 1 1 20 0 -116.988 0.298 0.000 0.000 0.300
F6 C8 #14 C7 #13 H7 11 1 1 5 0 0.643 0.291 0.000 0.516 0.291
F6 C8 #14 C7 #13 H7_ 11 1 1 5 0 125.368 0.628 0.000 0.516 0.291
C1 C2 #8 C3 #9 C4 20 20 1 1 5 41.991 0.072 0.000 0.000 0.350
C1 C2 #8 C6 #12 C5 20 20 20 20 4 -44.978 0.000 0.000 0.000 0.000
C1 C2 #8 C6 #12 C7 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236
C1 C2 #8 C6 #12 H6 20 20 20 5 0 -161.572 0.065 -0.057 0.000 0.307
C1 C5 #11 C4 #10 C3 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350
C1 C5 #11 C4 #10 H4 20 20 1 5 0 -161.210 0.081 0.000 0.000 0.361
C1 C5 #11 C4 #10 H4_ 20 20 1 5 0 75.426 0.056 0.000 0.000 0.361
C1 C5 #11 C6 #12 C2 20 20 20 20 4 44.474 0.000 0.000 0.000 0.000
C1 C5 #11 C6 #12 C7 20 20 20 1 5 -60.248 0.000 0.000 0.000 0.236
C1 C5 #11 C6 #12 H6 20 20 20 5 0 161.386 0.066 -0.057 0.000 0.307
C1 C8 #14 C7 #13 C6 20 1 1 20 5 0.808 1.699 0.200 -0.800 1.500
C1 C8 #14 C7 #13 H7 20 1 1 5 0 118.439 0.299 0.000 0.000 0.300
C1 C8 #14 C7 #13 H7_ 20 1 1 5 0 -116.835 0.298 0.000 0.000 0.300
C2 C1 #7 C5 #11 C4 20 20 20 1 5 61.164 0.000 0.000 0.000 0.236
C2 C1 #7 C5 #11 C6 20 20 20 20 4 -44.978 0.000 0.000 0.000 0.000
C2 C1 #7 C5 #11 H5 20 20 20 5 0 -161.574 0.065 -0.057 0.000 0.307
C2 C1 #7 C8 #14 C7 20 20 1 1 5 41.993 0.072 0.000 0.000 0.350
C2 C3 #9 C4 #10 C5 20 1 1 20 5 0.809 1.699 0.200 -0.800 1.500
C2 C3 #9 C4 #10 H4 20 1 1 5 0 118.439 0.299 0.000 0.000 0.300
C2 C3 #9 C4 #10 H4_ 20 1 1 5 0 -116.830 0.298 0.000 0.000 0.300
C2 C6 #12 C5 #11 C4 20 20 20 1 5 -60.248 0.000 0.000 0.000 0.236
C2 C6 #12 C5 #11 H5 20 20 20 5 0 161.385 0.066 -0.057 0.000 0.307
C2 C6 #12 C7 #13 C8 20 20 1 1 5 -42.896 0.066 0.000 0.000 0.350
C2 C6 #12 C7 #13 H7 20 20 1 5 0 -161.212 0.081 0.000 0.000 0.361
C2 C6 #12 C7 #13 H7_ 20 20 1 5 0 75.426 0.056 0.000 0.000 0.361
C3 C2 #8 C1 #7 C5 1 20 20 20 5 -60.400 0.000 0.000 0.000 0.236
C3 C2 #8 C1 #7 C8 1 20 20 1 0 -165.968 0.026 0.000 0.000 0.200
C3 C2 #8 C6 #12 C5 1 20 20 20 5 60.314 0.000 0.000 0.000 0.236
C3 C2 #8 C6 #12 C7 1 20 20 1 0 166.456 0.024 0.000 0.000 0.200
C3 C2 #8 C6 #12 H6 1 20 20 5 0 -56.281 0.111 0.067 0.081 0.347
C3 C4 #10 C5 #11 C6 1 1 20 20 5 41.681 0.075 0.000 0.000 0.350
C3 C4 #10 C5 #11 H5 1 1 20 5 0 179.875 0.000 0.000 0.000 0.350
C4 C3 #9 C2 #8 C6 1 1 20 20 5 -43.346 0.062 0.000 0.000 0.350
C4 C5 #11 C1 #7 C8 1 20 20 1 0 166.455 0.024 0.000 0.000 0.200
C4 C5 #11 C6 #12 C7 1 20 20 1 0 -164.971 0.029 0.000 0.000 0.200
C4 C5 #11 C6 #12 H6 1 20 20 5 0 56.663 0.111 0.067 0.081 0.347
C5 C1 #7 C2 #8 C6 20 20 20 20 4 45.166 0.000 0.000 0.000 0.000
C5 C1 #7 C8 #14 C7 20 20 1 1 5 -43.346 0.062 0.000 0.000 0.350
C5 C6 #12 C7 #13 C8 20 20 1 1 5 41.682 0.075 0.000 0.000 0.350
C5 C6 #12 C7 #13 H7 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361
C5 C6 #12 C7 #13 H7_ 20 20 1 5 0 160.004 0.090 0.000 0.000 0.361
C6 C2 #8 C1 #7 C8 20 20 20 1 5 -60.402 0.000 0.000 0.000 0.236
C6 C5 #11 C1 #7 C8 20 20 20 1 5 60.313 0.000 0.000 0.000 0.236
C6 C5 #11 C4 #10 H4 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361
C6 C5 #11 C4 #10 H4_ 20 20 1 5 0 160.002 0.090 0.000 0.000 0.361
C7 C6 #12 C5 #11 H5 1 20 20 5 0 56.662 0.111 0.067 0.081 0.347
C8 C1 #7 C5 #11 H5 1 20 20 5 0 -56.283 0.111 0.067 0.081 0.347
C8 C7 #13 C6 #12 H6 1 1 20 5 0 179.874 0.000 0.000 0.000 0.350
H4 C4 #10 C5 #11 H5 5 1 20 5 0 61.560 0.001 0.000 0.000 0.344
H4_ C4 #10 C5 #11 H5 5 1 20 5 0 -61.804 0.001 0.000 0.000 0.344
H5 C5 #11 C6 #12 H6 5 20 20 5 0 -81.704 0.123 0.000 0.000 0.424
H6 C6 #12 C7 #13 H7 5 20 1 5 0 61.558 0.001 0.000 0.000 0.344
H6 C6 #12 C7 #13 H7_ 5 20 1 5 0 -61.804 0.001 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 12.3940
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.301 1.320 14.167 -12.847 7.981 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
F2 #2 F1 #1 3.271 -0.064 0.025 -0.089 6.659 2.992 0.080
F3 #3 F2 #2 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080
F4 #4 F1 #1 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080
F4 #4 F2 #2 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080
F5 #5 F1 #1 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080
F5 #5 F2 #2 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080
F6 #6 F1 #1 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080
C1 #7 F3 #3 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052
C1 #7 F4 #4 3.015 0.124 0.454 -0.330 -8.233 3.604 0.052
C2 #8 F5 #5 3.015 0.124 0.454 -0.330 -8.233 3.604 0.052
C2 #8 F6 #6 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052
C3 #9 F1 #1 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052
C4 #10 F1 #1 2.974 0.170 0.530 -0.360 0.000 3.604 0.052
C4 #10 F2 #2 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052
C5 #11 F2 #2 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052
C5 #11 F3 #3 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052
C5 #11 F4 #4 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052
C5 #11 F5 #5 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052
C5 #11 F6 #6 2.988 0.153 0.502 -0.349 0.000 3.604 0.052
C6 #12 F1 #1 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052
C6 #12 F3 #3 2.988 0.153 0.502 -0.349 0.000 3.604 0.052
C6 #12 F4 #4 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052
C6 #12 F5 #5 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052
C6 #12 F6 #6 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052
C7 #13 F1 #1 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052
C7 #13 F2 #2 2.974 0.170 0.530 -0.360 0.000 3.604 0.052
C7 #13 C3 #9 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068
C7 #13 C4 #10 3.826 -0.066 0.098 -0.164 0.000 3.938 0.068
C8 #14 F2 #2 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052
C8 #14 C3 #9 3.769 -0.062 0.118 -0.180 30.153 3.938 0.068
C8 #14 C4 #10 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068
H4 #15 F3 #3 2.440 0.156 0.450 -0.294 0.000 2.981 0.040
H4 #15 F4 #4 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040
H4 #15 C1 #7 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H4 #15 C2 #8 3.087 0.032 0.185 -0.152 0.000 3.599 0.028
H4 #15 C6 #12 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H4_ #16 F1 #1 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040
H4_ #16 F3 #3 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040
H4_ #16 F4 #4 2.457 0.135 0.416 -0.281 0.000 2.981 0.040
H4_ #16 C1 #7 2.863 0.183 0.431 -0.248 0.000 3.599 0.028
H4_ #16 C2 #8 3.075 0.037 0.194 -0.156 0.000 3.599 0.028
H4_ #16 C6 #12 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H5 #17 F1 #1 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040
H5 #17 F6 #6 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040
H5 #17 C2 #8 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H5 #17 C3 #9 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H5 #17 C7 #13 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H5 #17 C8 #14 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H5 #17 H4 #15 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022
H5 #17 H4_ #16 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022
H6 #18 F2 #2 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040
H6 #18 F3 #3 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040
H6 #18 C1 #7 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H6 #18 C3 #9 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H6 #18 C4 #10 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H6 #18 C8 #14 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H6 #18 H4 #15 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022
H6 #18 H5 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H7 #19 F5 #5 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040
H7 #19 F6 #6 2.440 0.156 0.450 -0.294 0.000 2.981 0.040
H7 #19 C1 #7 3.087 0.032 0.185 -0.152 0.000 3.599 0.028
H7 #19 C2 #8 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #19 C5 #11 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H7 #19 H5 #17 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022
H7 #19 H6 #18 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022
H7_ #20 F2 #2 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040
H7_ #20 F5 #5 2.457 0.135 0.416 -0.281 0.000 2.981 0.040
H7_ #20 F6 #6 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040
H7_ #20 C1 #7 3.075 0.037 0.194 -0.156 0.000 3.599 0.028
H7_ #20 C2 #8 2.863 0.183 0.431 -0.248 0.000 3.599 0.028
H7_ #20 C5 #11 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H7_ #20 H6 #18 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEZNIF
RING 1 HAS 2 SUBRINGS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9
C2 #5 3 C3 #6 1 C4 #7 2 C5 #8 2
C6 #9 2 C7 #10 2 C8 #11 1 C9 #12 2
C10 #13 2 C11 #14 1 C12 #15 1 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H9 #20 5
H10 #21 5 H111 #22 5 H112 #23 5 H121 #24 5
H122 #25 5 H123 #26 5 H1 #27 5 H2 #28 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 N=C
C2 #5 C=N C3 #6 CR C4 #7 C=C C5 #8 C=C
C6 #9 C=C C7 #10 C=C C8 #11 CR C9 #12 C=C
C10 #13 C=C C11 #14 CR C12 #15 CR H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H9 #20 HC
H10 #21 HC H111 #22 HC H112 #23 HC H121 #24 HC
H122 #25 HC H123 #26 HC H1 #27 HC H2 #28 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.621
C2 #5 0.412 C3 #6 0.199 C4 #7 -0.288 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.288 C8 #11 0.276 C9 #12 -0.288
C10 #13 0.021 C11 #14 0.000 C12 #15 0.105 H4 #16 0.150
H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H9 #20 0.150
H10 #21 0.150 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000
H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H9 #20 0.000
H10 #21 0.000 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000
H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 85.50222
Bond Stretching 2.99569
Angle Bending 23.70970
Out-of-Plane Bending 0.02535
Stretch-Bend -0.90276
Bond Torsion
Rotatable Bonds 1.81918
Ring Bonds -4.56550
Total Torsion -2.74632
Nonbonded
vdW Repulsion 47.89889
vdW Attraction -30.51689
Net vdW 17.38200
Electrostatic 45.03855
RMS gradient = 1.17E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 C2 #5 18 3 0 1.839 1.760 0.079 1.303 3.394
S1 #1 C12 #15 18 1 0 1.772 1.772 0.000 0.000 3.258
N1 #4 C2 #5 9 3 0 1.306 1.290 0.016 0.178 10.077
N1 #4 C10 #13 9 2 1 1.361 1.360 0.001 0.001 6.385
C2 #5 C3 #6 3 1 0 1.534 1.492 0.042 0.486 4.190
C3 #6 C4 #7 1 2 0 1.507 1.482 0.025 0.192 4.539
C3 #6 C11 #14 1 1 0 1.524 1.508 0.016 0.078 4.258
C3 #6 H1 #27 1 5 0 1.100 1.093 0.007 0.015 4.766
C4 #7 C5 #8 2 2 0 1.341 1.333 0.008 0.040 9.505
C4 #7 H4 #16 2 5 0 1.092 1.083 0.009 0.031 5.170
C5 #8 C6 #9 2 2 1 1.441 1.430 0.011 0.046 5.310
C5 #8 H5 #17 2 5 0 1.091 1.083 0.008 0.022 5.170
C6 #9 C7 #10 2 2 0 1.341 1.333 0.008 0.040 9.505
C6 #9 H6 #18 2 5 0 1.090 1.083 0.007 0.016 5.170
C7 #10 C8 #11 2 1 0 1.509 1.482 0.027 0.220 4.539
C7 #10 H7 #19 2 5 0 1.089 1.083 0.006 0.013 5.170
C8 #11 C9 #12 1 2 0 1.501 1.482 0.019 0.110 4.539
C8 #11 C11 #14 1 1 0 1.526 1.508 0.018 0.092 4.258
C8 #11 H2 #28 1 5 0 1.099 1.093 0.006 0.013 4.766
C9 #12 C10 #13 2 2 0 1.338 1.333 0.005 0.014 9.505
C9 #12 H9 #20 2 5 0 1.091 1.083 0.008 0.024 5.170
C10 #13 H10 #21 2 5 0 1.092 1.083 0.009 0.029 5.170
C11 #14 H111 #22 1 5 0 1.099 1.093 0.006 0.014 4.766
C11 #14 H112 #23 1 5 0 1.099 1.093 0.006 0.013 4.766
C12 #15 H121 #24 1 5 0 1.091 1.093 -0.002 0.001 4.766
C12 #15 H122 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #15 H123 #26 1 5 0 1.091 1.093 -0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.9957
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.507 120.924 0.583 0.012 1.569
O1 S1 #1 C2 32 18 3 0 105.174 103.453 1.721 0.100 1.557
O1 S1 #1 C12 32 18 1 0 109.104 107.066 2.038 0.130 1.446
O2 S1 #1 C2 32 18 3 0 105.240 103.453 1.787 0.108 1.557
O2 S1 #1 C12 32 18 1 0 109.057 107.066 1.991 0.124 1.446
C2 S1 #1 C12 3 18 1 0 105.532 100.883 4.649 0.569 1.242
C2 N1 #4 C10 3 9 2 1 125.084 109.856 15.228 5.643 1.242
S1 C2 #5 N1 18 3 9 0 112.393 114.698 -2.305 0.133 1.121
S1 C2 #5 C3 18 3 1 0 121.765 134.097 -12.332 2.651 0.732
N1 C2 #5 C3 9 3 1 0 125.839 119.788 6.051 0.752 0.978
C2 C3 #6 C4 3 1 2 0 110.322 104.829 5.493 0.424 0.667
C2 C3 #6 C11 3 1 1 0 109.031 107.517 1.514 0.039 0.777
C2 C3 #6 H1 3 1 5 0 104.648 108.385 -3.737 0.204 0.650
C4 C3 #6 C11 2 1 1 0 120.601 109.445 11.156 1.852 0.736
C4 C3 #6 H1 2 1 5 0 105.192 110.292 -5.100 0.373 0.632
C11 C3 #6 H1 1 1 5 0 105.722 110.549 -4.827 0.336 0.636
C3 C4 #7 C5 1 2 2 0 129.884 122.141 7.743 0.836 0.672
C3 C4 #7 H4 1 2 5 0 114.066 120.108 -6.042 0.372 0.446
C5 C4 #7 H4 2 2 5 0 116.044 121.004 -4.960 0.299 0.535
C4 C5 #8 C6 2 2 2 1 128.527 121.550 6.977 0.758 0.747
C4 C5 #8 H5 2 2 5 0 117.509 121.004 -3.495 0.147 0.535
C6 C5 #8 H5 2 2 5 1 113.949 118.442 -4.493 0.211 0.463
C5 C6 #9 C7 2 2 2 1 126.843 121.550 5.293 0.442 0.747
C5 C6 #9 H6 2 2 5 1 114.842 118.442 -3.600 0.135 0.463
C7 C6 #9 H6 2 2 5 0 118.200 121.004 -2.804 0.094 0.535
C6 C7 #10 C8 2 2 1 0 126.644 122.141 4.503 0.289 0.672
C6 C7 #10 H7 2 2 5 0 117.777 121.004 -3.227 0.125 0.535
C8 C7 #10 H7 1 2 5 0 115.563 120.108 -4.545 0.208 0.446
C7 C8 #11 C9 2 1 2 0 110.393 111.453 -1.060 0.028 1.113
C7 C8 #11 C11 2 1 1 0 110.506 109.445 1.061 0.018 0.736
C7 C8 #11 H2 2 1 5 0 106.115 110.292 -4.177 0.249 0.632
C9 C8 #11 C11 2 1 1 0 116.265 109.445 6.820 0.715 0.736
C9 C8 #11 H2 2 1 5 0 106.634 110.292 -3.658 0.190 0.632
C11 C8 #11 H2 1 1 5 0 106.280 110.549 -4.269 0.262 0.636
C8 C9 #12 C10 1 2 2 0 130.850 122.141 8.709 1.049 0.672
C8 C9 #12 H9 1 2 5 0 113.534 120.108 -6.574 0.442 0.446
C10 C9 #12 H9 2 2 5 0 115.612 121.004 -5.392 0.354 0.535
N1 C10 #13 C9 9 2 2 1 132.213 123.536 8.677 1.489 0.960
N1 C10 #13 H10 9 2 5 1 112.098 117.000 -4.902 0.350 0.643
C9 C10 #13 H10 2 2 5 0 115.612 121.004 -5.392 0.354 0.535
C3 C11 #14 C8 1 1 1 0 114.058 109.608 4.450 0.358 0.851
C3 C11 #14 H111 1 1 5 0 109.316 110.549 -1.233 0.021 0.636
C3 C11 #14 H112 1 1 5 0 109.216 110.549 -1.333 0.025 0.636
C8 C11 #14 H111 1 1 5 0 108.764 110.549 -1.785 0.045 0.636
C8 C11 #14 H112 1 1 5 0 109.710 110.549 -0.839 0.010 0.636
H111 C11 #14 H112 5 1 5 0 105.418 108.836 -3.418 0.135 0.516
S1 C12 #15 H121 18 1 5 0 109.195 106.855 2.340 0.078 0.663
S1 C12 #15 H122 18 1 5 0 107.843 106.855 0.988 0.014 0.663
S1 C12 #15 H123 18 1 5 0 109.229 106.855 2.374 0.081 0.663
H121 C12 #15 H122 5 1 5 0 109.620 108.836 0.784 0.007 0.516
H121 C12 #15 H123 5 1 5 0 111.275 108.836 2.439 0.066 0.516
H122 C12 #15 H123 5 1 5 0 109.609 108.836 0.773 0.007 0.516
TOTAL ANGLE STRAIN ENERGY = 23.7097
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.507 0.583 0.001 0.001 0.404
O2 S1 #1 O1 32 18 32 0 121.507 0.583 0.001 0.001 0.404
O1 S1 #1 C2 32 18 3 0 105.174 1.721 0.001 0.002 0.300
C2 S1 #1 O1 3 18 32 0 105.174 1.721 0.079 0.102 0.300
O1 S1 #1 C12 32 18 1 0 109.104 2.038 0.001 0.003 0.390
C12 S1 #1 O1 1 18 32 0 109.104 2.038 0.000 0.000 -0.091
O2 S1 #1 C2 32 18 3 0 105.240 1.787 0.001 0.002 0.300
C2 S1 #1 O2 3 18 32 0 105.240 1.787 0.079 0.106 0.300
O2 S1 #1 C12 32 18 1 0 109.057 1.991 0.001 0.003 0.390
C12 S1 #1 O2 1 18 32 0 109.057 1.991 0.000 0.000 -0.091
C2 S1 #1 C12 3 18 1 0 105.532 4.649 0.079 0.276 0.300
C12 S1 #1 C2 1 18 3 0 105.532 4.649 0.000 0.001 0.300
C2 N1 #4 C10 3 9 2 1 125.084 15.228 0.016 0.182 0.300
C10 N1 #4 C2 2 9 3 1 125.084 15.228 0.001 0.014 0.300
S1 C2 #5 N1 18 3 9 0 112.393 -2.305 0.079 -0.228 0.500
N1 C2 #5 S1 9 3 18 0 112.393 -2.305 0.016 -0.028 0.300
S1 C2 #5 C3 18 3 1 0 121.765 -12.332 0.079 -1.222 0.500
C3 C2 #5 S1 1 3 18 0 121.765 -12.332 0.042 -0.389 0.300
N1 C2 #5 C3 9 3 1 0 125.839 6.051 0.016 0.073 0.300
C3 C2 #5 N1 1 3 9 0 125.839 6.051 0.042 0.191 0.300
C2 C3 #6 C4 3 1 2 0 110.322 5.493 0.042 0.013 0.022
C4 C3 #6 C2 2 1 3 0 110.322 5.493 0.025 0.071 0.206
C2 C3 #6 C11 3 1 1 0 109.031 1.514 0.042 0.015 0.092
C11 C3 #6 C2 1 1 3 0 109.031 1.514 0.016 0.013 0.211
C2 C3 #6 H1 3 1 5 0 104.648 -3.737 0.042 -0.062 0.157
H1 C3 #6 C2 5 1 3 0 104.648 -3.737 0.007 -0.007 0.115
C4 C3 #6 C11 2 1 1 0 120.601 11.156 0.025 0.137 0.197
C11 C3 #6 C4 1 1 2 0 120.601 11.156 0.016 0.062 0.136
C4 C3 #6 H1 2 1 5 0 105.192 -5.100 0.025 -0.075 0.234
H1 C3 #6 C4 5 1 2 0 105.192 -5.100 0.007 -0.007 0.088
C11 C3 #6 H1 1 1 5 0 105.722 -4.827 0.016 -0.045 0.227
H1 C3 #6 C11 5 1 1 0 105.722 -4.827 0.007 -0.006 0.070
C3 C4 #7 C5 1 2 2 0 129.884 7.743 0.025 0.098 0.203
C5 C4 #7 C3 2 2 1 0 129.884 7.743 0.008 0.031 0.207
C3 C4 #7 H4 1 2 5 0 114.066 -6.042 0.025 -0.081 0.215
H4 C4 #7 C3 5 2 1 0 114.066 -6.042 0.009 -0.018 0.128
C5 C4 #7 H4 2 2 5 0 116.044 -4.960 0.008 -0.020 0.207
H4 C4 #7 C5 5 2 2 0 116.044 -4.960 0.009 -0.018 0.157
C4 C5 #8 C6 2 2 2 1 128.527 6.977 0.008 0.030 0.219
C6 C5 #8 C4 2 2 2 1 128.527 6.977 0.011 0.049 0.250
C4 C5 #8 H5 2 2 5 0 117.509 -3.495 0.008 -0.014 0.207
H5 C5 #8 C4 5 2 2 0 117.509 -3.495 0.008 -0.011 0.157
C6 C5 #8 H5 2 2 5 1 113.949 -4.493 0.011 -0.034 0.267
H5 C5 #8 C6 5 2 2 1 113.949 -4.493 0.008 -0.014 0.159
C5 C6 #9 C7 2 2 2 1 126.843 5.293 0.011 0.037 0.250
C7 C6 #9 C5 2 2 2 1 126.843 5.293 0.008 0.023 0.219
C5 C6 #9 H6 2 2 5 1 114.842 -3.600 0.011 -0.027 0.267
H6 C6 #9 C5 5 2 2 1 114.842 -3.600 0.007 -0.010 0.159
C7 C6 #9 H6 2 2 5 0 118.200 -2.804 0.008 -0.011 0.207
H6 C6 #9 C7 5 2 2 0 118.200 -2.804 0.007 -0.007 0.157
C6 C7 #10 C8 2 2 1 0 126.644 4.503 0.008 0.018 0.207
C8 C7 #10 C6 1 2 2 0 126.644 4.503 0.027 0.061 0.203
C6 C7 #10 H7 2 2 5 0 117.777 -3.227 0.008 -0.013 0.207
H7 C7 #10 C6 5 2 2 0 117.777 -3.227 0.006 -0.007 0.157
C8 C7 #10 H7 1 2 5 0 115.563 -4.545 0.027 -0.065 0.215
H7 C7 #10 C8 5 2 1 0 115.563 -4.545 0.006 -0.009 0.128
C7 C8 #11 C9 2 1 2 0 110.393 -1.060 0.027 -0.020 0.282
C9 C8 #11 C7 2 1 2 0 110.393 -1.060 0.019 -0.014 0.282
C7 C8 #11 C11 2 1 1 0 110.506 1.061 0.027 0.014 0.197
C11 C8 #11 C7 1 1 2 0 110.506 1.061 0.018 0.006 0.136
C7 C8 #11 H2 2 1 5 0 106.115 -4.177 0.027 -0.065 0.234
H2 C8 #11 C7 5 1 2 0 106.115 -4.177 0.006 -0.006 0.088
C9 C8 #11 C11 2 1 1 0 116.265 6.820 0.019 0.063 0.197
C11 C8 #11 C9 1 1 2 0 116.265 6.820 0.018 0.041 0.136
C9 C8 #11 H2 2 1 5 0 106.634 -3.658 0.019 -0.040 0.234
H2 C8 #11 C9 5 1 2 0 106.634 -3.658 0.006 -0.005 0.088
C11 C8 #11 H2 1 1 5 0 106.280 -4.269 0.018 -0.043 0.227
H2 C8 #11 C11 5 1 1 0 106.280 -4.269 0.006 -0.005 0.070
C8 C9 #12 C10 1 2 2 0 130.850 8.709 0.019 0.083 0.203
C10 C9 #12 C8 2 2 1 0 130.850 8.709 0.005 0.021 0.207
C8 C9 #12 H9 1 2 5 0 113.534 -6.574 0.019 -0.067 0.215
H9 C9 #12 C8 5 2 1 0 113.534 -6.574 0.008 -0.017 0.128
C10 C9 #12 H9 2 2 5 0 115.612 -5.392 0.005 -0.013 0.207
H9 C9 #12 C10 5 2 2 0 115.612 -5.392 0.008 -0.017 0.157
N1 C10 #13 C9 9 2 2 2 132.213 8.677 0.001 0.008 0.300
C9 C10 #13 N1 2 2 9 2 132.213 8.677 0.005 0.030 0.300
N1 C10 #13 H10 9 2 5 2 112.098 -4.902 0.001 -0.005 0.300
H10 C10 #13 N1 5 2 9 2 112.098 -4.902 0.009 -0.011 0.100
C9 C10 #13 H10 2 2 5 0 115.612 -5.392 0.005 -0.013 0.207
H10 C10 #13 C9 5 2 2 0 115.612 -5.392 0.009 -0.019 0.157
C3 C11 #14 C8 1 1 1 0 114.058 4.450 0.016 0.037 0.206
C8 C11 #14 C3 1 1 1 0 114.058 4.450 0.018 0.041 0.206
C3 C11 #14 H111 1 1 5 0 109.316 -1.233 0.016 -0.011 0.227
H111 C11 #14 C3 5 1 1 0 109.316 -1.233 0.006 -0.001 0.070
C3 C11 #14 H112 1 1 5 0 109.216 -1.333 0.016 -0.012 0.227
H112 C11 #14 C3 5 1 1 0 109.216 -1.333 0.006 -0.001 0.070
C8 C11 #14 H111 1 1 5 0 108.764 -1.785 0.018 -0.018 0.227
H111 C11 #14 C8 5 1 1 0 108.764 -1.785 0.006 -0.002 0.070
C8 C11 #14 H112 1 1 5 0 109.710 -0.839 0.018 -0.008 0.227
H112 C11 #14 C8 5 1 1 0 109.710 -0.839 0.006 -0.001 0.070
H111 C11 #14 H112 5 1 5 0 105.418 -3.418 0.006 -0.006 0.115
H112 C11 #14 H111 5 1 5 0 105.418 -3.418 0.006 -0.006 0.115
S1 C12 #15 H121 18 1 5 0 109.195 2.340 0.000 0.000 0.218
H121 C12 #15 S1 5 1 18 0 109.195 2.340 -0.002 -0.001 0.121
S1 C12 #15 H122 18 1 5 0 107.843 0.988 0.000 0.000 0.218
H122 C12 #15 S1 5 1 18 0 107.843 0.988 -0.001 0.000 0.121
S1 C12 #15 H123 18 1 5 0 109.229 2.374 0.000 0.000 0.218
H123 C12 #15 S1 5 1 18 0 109.229 2.374 -0.002 -0.001 0.121
H121 C12 #15 H122 5 1 5 0 109.620 0.784 -0.002 0.000 0.115
H122 C12 #15 H121 5 1 5 0 109.620 0.784 -0.001 0.000 0.115
H121 C12 #15 H123 5 1 5 0 111.275 2.439 -0.002 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 111.275 2.439 -0.002 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 109.609 0.773 -0.001 0.000 0.115
H123 C12 #15 H122 5 1 5 0 109.609 0.773 -0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9028
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N1 C3 #6 18 3 9 1 -0.447 0.001 0.130
S1 C2 C3 N1 #4 18 3 1 9 0.486 0.001 0.130
N1 C2 C3 S1 #1 9 3 1 18 -0.510 0.001 0.130
C3 C4 C5 H4 #16 1 2 2 5 -0.827 0.000 0.013
C3 C4 H4 C5 #8 1 2 5 2 0.695 0.000 0.013
C5 C4 H4 C3 #6 2 2 5 1 -0.706 0.000 0.013
C4 C5 C6 H5 #17 2 2 2 5 -1.349 0.001 0.013
C4 C5 H5 C6 #9 2 2 5 2 1.190 0.000 0.013
C6 C5 H5 C4 #7 2 2 5 2 -1.155 0.000 0.013
C5 C6 C7 H6 #18 2 2 2 5 3.618 0.004 0.013
C5 C6 H6 C7 #10 2 2 5 2 -3.190 0.003 0.013
C7 C6 H6 C5 #8 2 2 5 2 3.285 0.003 0.013
C6 C7 C8 H7 #19 2 2 1 5 -1.330 0.001 0.013
C6 C7 H7 C8 #11 2 2 5 1 1.206 0.000 0.013
C8 C7 H7 C6 #9 1 2 5 2 -1.183 0.000 0.013
C8 C9 C10 H9 #20 1 2 2 5 0.752 0.000 0.013
C8 C9 H9 C10 #13 1 2 5 2 -0.621 0.000 0.013
C10 C9 H9 C8 #11 2 2 5 1 0.631 0.000 0.013
N1 C10 C9 H10 #21 9 2 2 5 3.169 0.004 0.020
N1 C10 H10 C9 #12 9 2 5 2 -2.532 0.003 0.020
C9 C10 H10 N1 #4 2 2 5 9 2.602 0.003 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0254
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 N1 #4 C10 18 3 9 2 0 -179.232 0.003 0.000 16.000 0.000
S1 C2 #5 C3 #6 C4 18 3 1 2 0 102.538 0.623 0.000 0.400 0.300
S1 C2 #5 C3 #6 C11 18 3 1 1 0 -122.876 0.580 0.000 0.400 0.300
S1 C2 #5 C3 #6 H1 18 3 1 5 0 -10.145 0.292 0.000 0.400 0.300
O1 S1 #1 C2 #5 N1 32 18 3 9 0 -113.688 0.000 0.000 0.000 0.000
O1 S1 #1 C2 #5 C3 32 18 3 1 0 65.786 0.000 0.000 0.000 0.000
O1 S1 #1 C12 #15 H121 32 18 1 5 0 173.266 0.020 0.000 0.585 0.388
O1 S1 #1 C12 #15 H122 32 18 1 5 0 -67.683 0.516 0.000 0.585 0.388
O1 S1 #1 C12 #15 H123 32 18 1 5 0 51.373 0.376 0.000 0.585 0.388
O2 S1 #1 C2 #5 N1 32 18 3 9 0 116.885 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 C3 32 18 3 1 0 -63.641 0.000 0.000 0.000 0.000
O2 S1 #1 C12 #15 H121 32 18 1 5 0 -51.922 0.380 0.000 0.585 0.388
O2 S1 #1 C12 #15 H122 32 18 1 5 0 67.128 0.510 0.000 0.585 0.388
O2 S1 #1 C12 #15 H123 32 18 1 5 0 -173.816 0.017 0.000 0.585 0.388
N1 C2 #5 S1 #1 C12 9 3 18 1 0 1.610 0.000 0.000 0.000 0.000
N1 C2 #5 C3 #6 C4 9 3 1 2 0 -78.062 0.445 0.000 0.400 0.300
N1 C2 #5 C3 #6 C11 9 3 1 1 0 56.524 0.281 0.000 0.400 0.300
N1 C2 #5 C3 #6 H1 9 3 1 5 0 169.256 0.037 0.000 0.400 0.300
N1 C10 #13 C9 #12 C8 9 2 2 1 0 3.493 0.045 0.000 12.000 0.000
N1 C10 #13 C9 #12 H9 9 2 2 5 0 -177.342 0.026 0.000 12.000 0.000
C2 S1 #1 C12 #15 H121 3 18 1 5 0 60.699 0.000 0.000 0.000 0.100
C2 S1 #1 C12 #15 H122 3 18 1 5 0 179.750 0.000 0.000 0.000 0.100
C2 S1 #1 C12 #15 H123 3 18 1 5 0 -61.194 0.000 0.000 0.000 0.100
C2 N1 #4 C10 #13 C9 3 9 2 2 1 -26.665 0.363 0.000 1.800 0.000
C2 N1 #4 C10 #13 H10 3 9 2 5 1 156.755 0.280 0.000 1.800 0.000
C2 C3 #6 C4 #7 C5 3 1 2 2 0 127.484 -0.827 -0.577 -0.482 -0.427
C2 C3 #6 C4 #7 H4 3 1 2 5 0 -53.421 0.069 0.082 0.000 0.123
C2 C3 #6 C11 #14 C8 3 1 1 1 0 -82.303 -0.072 0.066 -0.156 0.143
C2 C3 #6 C11 #14 H111 3 1 1 5 0 39.687 -0.203 -0.256 0.058 0.000
C2 C3 #6 C11 #14 H112 3 1 1 5 0 154.553 -0.002 -0.256 0.058 0.000
C3 C2 #5 S1 #1 C12 1 3 18 1 0 -178.916 0.000 0.000 0.000 0.000
C3 C2 #5 N1 #4 C10 1 3 9 2 0 1.319 0.008 0.000 16.000 0.000
C3 C4 #7 C5 #8 C6 1 2 2 2 0 0.436 0.001 0.000 12.000 0.000
C3 C4 #7 C5 #8 H5 1 2 2 5 0 178.915 0.004 0.000 12.000 0.000
C3 C11 #14 C8 #11 C7 1 1 1 2 0 -78.977 0.379 -0.295 0.438 0.584
C3 C11 #14 C8 #11 C9 1 1 1 2 0 47.852 0.051 -0.295 0.438 0.584
C3 C11 #14 C8 #11 H2 1 1 1 5 0 166.318 0.006 0.639 -0.630 0.264
C4 C3 #6 C11 #14 C8 2 1 1 1 0 46.808 0.051 -0.295 0.438 0.584
C4 C3 #6 C11 #14 H111 2 1 1 5 0 168.797 0.000 0.321 -0.411 0.144
C4 C3 #6 C11 #14 H112 2 1 1 5 0 -76.337 -0.165 0.321 -0.411 0.144
C4 C5 #8 C6 #9 C7 2 2 2 2 1 -25.430 0.931 0.094 1.621 0.877
C4 C5 #8 C6 #9 H6 2 2 2 5 1 158.557 -0.046 0.317 1.421 -0.870
C5 C4 #7 C3 #6 C11 2 2 1 1 0 -1.052 -1.123 -0.494 0.274 -0.630
C5 C4 #7 C3 #6 H1 2 2 1 5 0 -120.183 -0.717 0.501 -0.410 -0.535
C5 C6 #9 C7 #10 C8 2 2 2 1 0 4.535 0.075 0.000 12.000 0.000
C5 C6 #9 C7 #10 H7 2 2 2 5 0 -176.968 0.034 0.000 12.000 0.000
C6 C5 #8 C4 #7 H4 2 2 2 5 0 -178.644 0.007 0.000 12.000 0.000
C6 C7 #10 C8 #11 C9 2 2 1 2 0 -77.472 -0.168 -0.293 0.115 -0.508
C6 C7 #10 C8 #11 C11 2 2 1 1 0 52.551 -0.248 -0.494 0.274 -0.630
C6 C7 #10 C8 #11 H2 2 2 1 5 0 167.359 -0.070 0.501 -0.410 -0.535
C7 C6 #9 C5 #8 H5 2 2 2 5 1 156.046 -0.052 0.317 1.421 -0.870
C7 C8 #11 C9 #12 C10 2 1 2 2 0 124.583 -0.486 -0.293 0.115 -0.508
C7 C8 #11 C9 #12 H9 2 1 2 5 0 -54.596 0.317 0.301 0.104 0.507
C7 C8 #11 C11 #14 H111 2 1 1 5 0 158.730 -0.003 0.321 -0.411 0.144
C7 C8 #11 C11 #14 H112 2 1 1 5 0 43.898 0.103 0.321 -0.411 0.144
C8 C7 #10 C6 #9 H6 1 2 2 5 0 -179.571 0.001 0.000 12.000 0.000
C8 C9 #12 C10 #13 H10 1 2 2 5 0 179.978 0.000 0.000 12.000 0.000
C8 C11 #14 C3 #6 H1 1 1 1 5 0 165.674 0.007 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H7 2 1 2 5 0 104.002 0.635 0.301 0.104 0.507
C9 C8 #11 C11 #14 H111 2 1 1 5 0 -74.441 -0.158 0.321 -0.411 0.144
C9 C8 #11 C11 #14 H112 2 1 1 5 0 170.727 0.000 0.321 -0.411 0.144
C10 C9 #12 C8 #11 C11 2 2 1 1 0 -2.302 -1.121 -0.494 0.274 -0.630
C10 C9 #12 C8 #11 H2 2 2 1 5 0 -120.575 -0.716 0.501 -0.410 -0.535
C11 C3 #6 C4 #7 H4 1 1 2 5 0 178.042 0.001 0.075 0.000 0.358
C11 C8 #11 C7 #10 H7 1 1 2 5 0 -125.975 0.365 0.075 0.000 0.358
C11 C8 #11 C9 #12 H9 1 1 2 5 0 178.518 0.001 0.075 0.000 0.358
H4 C4 #7 C3 #6 H1 5 2 1 5 0 58.912 -0.564 -0.523 -0.228 0.208
H4 C4 #7 C5 #8 H5 5 2 2 5 0 -0.165 0.000 0.000 12.000 0.000
H5 C5 #8 C6 #9 H6 5 2 2 5 1 -19.967 -0.188 -0.406 1.767 0.000
H6 C6 #9 C7 #10 H7 5 2 2 5 0 -1.074 0.004 0.000 12.000 0.000
H7 C7 #10 C8 #11 H2 5 2 1 5 0 -11.167 -0.336 -0.523 -0.228 0.208
H9 C9 #12 C8 #11 H2 5 2 1 5 0 60.245 -0.563 -0.523 -0.228 0.208
H9 C9 #12 C10 #13 H10 5 2 2 5 0 -0.856 0.003 0.000 12.000 0.000
H111 C11 #14 C3 #6 H1 5 1 1 5 0 -72.337 -1.042 0.284 -1.386 0.314
H111 C11 #14 C8 #11 H2 5 1 1 5 0 44.026 -0.374 0.284 -1.386 0.314
H112 C11 #14 C3 #6 H1 5 1 1 5 0 42.530 -0.325 0.284 -1.386 0.314
H112 C11 #14 C8 #11 H2 5 1 1 5 0 -70.806 -1.023 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.7463
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
64.240 17.382 47.899 -30.517 45.039 1.819
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #4 O1 #2 3.487 -0.060 0.160 -0.220 28.425 3.709 0.073
N1 #4 O2 #3 3.512 -0.063 0.146 -0.209 28.222 3.709 0.073
C3 #6 O1 #2 3.365 0.005 0.307 -0.302 -9.443 3.795 0.069
C3 #6 O2 #3 3.348 0.014 0.326 -0.312 -9.491 3.795 0.069
C4 #7 S1 #1 3.815 -0.096 0.331 -0.427 -21.763 4.100 0.133
C4 #7 O1 #2 4.558 -0.041 0.010 -0.051 13.499 3.955 0.064
C4 #7 O2 #3 3.695 -0.049 0.152 -0.201 16.611 3.955 0.064
C4 #7 N1 #4 3.234 0.349 0.890 -0.540 13.571 4.015 0.066
C5 #8 N1 #4 4.120 -0.064 0.048 -0.112 7.418 4.015 0.066
C5 #8 C2 #5 3.652 -0.004 0.278 -0.282 -4.158 4.095 0.067
C6 #9 C2 #5 4.374 -0.058 0.029 -0.087 -4.639 4.095 0.067
C6 #9 C3 #6 3.205 0.524 1.156 -0.632 -2.286 4.075 0.067
C7 #10 N1 #4 4.361 -0.054 0.023 -0.077 13.475 4.015 0.066
C7 #10 C2 #5 4.245 -0.064 0.042 -0.106 -9.180 4.095 0.067
C7 #10 C3 #6 3.216 0.497 1.115 -0.619 -4.378 4.075 0.067
C7 #10 C4 #7 3.115 1.192 2.120 -0.927 6.535 4.193 0.068
C8 #11 N1 #4 3.237 0.164 0.604 -0.440 -13.006 3.867 0.069
C8 #11 C2 #5 3.241 0.265 0.764 -0.499 8.618 3.961 0.068
C8 #11 C4 #7 3.104 0.840 1.615 -0.776 -6.290 4.075 0.067
C8 #11 C5 #8 3.107 0.828 1.599 -0.771 -3.270 4.075 0.067
C9 #12 S1 #1 4.832 -0.075 0.015 -0.091 -22.970 4.100 0.133
C9 #12 C2 #5 3.049 1.147 2.051 -0.904 -9.543 4.095 0.067
C9 #12 C3 #6 3.023 1.195 2.115 -0.920 -4.653 4.075 0.067
C9 #12 C4 #7 3.396 0.323 0.856 -0.533 8.004 4.193 0.068
C9 #12 C5 #8 3.485 0.190 0.641 -0.451 4.061 4.193 0.068
C9 #12 C6 #9 3.240 0.698 1.420 -0.721 3.272 4.193 0.068
C10 #13 S1 #1 3.962 -0.127 0.206 -0.334 1.528 4.100 0.133
C10 #13 C3 #6 2.989 1.372 2.359 -0.987 0.343 4.075 0.067
C10 #13 C4 #7 3.421 0.281 0.789 -0.508 -0.579 4.193 0.068
C10 #13 C5 #8 3.878 -0.045 0.181 -0.226 -0.266 4.193 0.068
C10 #13 C6 #9 4.095 -0.067 0.092 -0.158 -0.252 4.193 0.068
C10 #13 C7 #10 3.615 0.065 0.421 -0.356 -0.411 4.193 0.068
C11 #14 S1 #1 3.995 -0.134 0.123 -0.258 0.000 3.968 0.135
C11 #14 O1 #2 4.022 -0.062 0.033 -0.094 0.000 3.795 0.069
C11 #14 N1 #4 3.054 0.510 1.150 -0.640 0.000 3.867 0.069
C11 #14 C5 #8 3.155 0.665 1.363 -0.698 0.000 4.075 0.067
C11 #14 C6 #9 3.068 0.984 1.820 -0.836 0.000 4.075 0.067
C11 #14 C10 #13 3.072 0.969 1.798 -0.829 0.000 4.075 0.067
C12 #15 N1 #4 2.855 1.318 2.304 -0.986 -5.600 3.867 0.069
C12 #15 C3 #6 4.337 -0.053 0.019 -0.072 1.190 3.938 0.068
C12 #15 C10 #13 4.144 -0.066 0.054 -0.119 0.175 4.075 0.067
H4 #16 S1 #1 3.613 -0.054 0.060 -0.114 15.935 3.643 0.054
H4 #16 O2 #3 3.100 -0.021 0.098 -0.118 -10.279 3.368 0.034
H4 #16 N1 #4 3.540 -0.031 0.026 -0.057 -8.616 3.489 0.031
H4 #16 C2 #5 2.744 0.390 0.728 -0.338 5.509 3.633 0.027
H4 #16 C6 #9 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025
H4 #16 C10 #13 3.972 -0.023 0.014 -0.036 0.260 3.793 0.025
H4 #16 C11 #14 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028
H5 #17 C3 #6 3.523 -0.028 0.037 -0.065 2.083 3.599 0.028
H5 #17 C7 #10 3.365 0.001 0.109 -0.107 -3.153 3.793 0.025
H5 #17 H4 #16 2.324 0.184 0.395 -0.212 2.360 2.970 0.022
H6 #18 C4 #7 3.389 -0.003 0.100 -0.102 -3.131 3.793 0.025
H6 #18 C8 #11 3.508 -0.028 0.039 -0.066 2.902 3.599 0.028
H6 #18 H5 #17 2.367 0.137 0.325 -0.188 2.319 2.970 0.022
H7 #19 C5 #8 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025
H7 #19 C9 #12 3.142 0.074 0.242 -0.167 -3.373 3.793 0.025
H7 #19 C11 #14 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H7 #19 H6 #18 2.363 0.141 0.331 -0.190 2.322 2.970 0.022
H9 #20 N1 #4 3.374 -0.030 0.048 -0.078 -6.775 3.489 0.031
H9 #20 C5 #8 4.034 -0.022 0.011 -0.033 -1.829 3.793 0.025
H9 #20 C6 #9 3.552 -0.019 0.056 -0.075 -2.074 3.793 0.025
H9 #20 C7 #10 2.725 0.651 1.068 -0.417 -3.880 3.793 0.025
H9 #20 C11 #14 3.525 -0.028 0.037 -0.064 0.000 3.599 0.028
H9 #20 H7 #19 3.091 -0.020 0.013 -0.033 2.379 2.970 0.022
H10 #21 C2 #5 3.243 -0.002 0.113 -0.115 4.674 3.633 0.027
H10 #21 C8 #11 3.505 -0.027 0.039 -0.067 2.905 3.599 0.028
H10 #21 H9 #20 2.281 0.242 0.481 -0.238 2.404 2.970 0.022
H111 #22 S1 #1 3.792 -0.051 0.032 -0.083 0.000 3.643 0.054
H111 #22 O1 #2 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H111 #22 N1 #4 3.031 0.021 0.177 -0.156 0.000 3.489 0.031
H111 #22 C2 #5 2.562 0.894 1.418 -0.523 0.000 3.633 0.027
H111 #22 C4 #7 3.528 -0.018 0.061 -0.079 0.000 3.793 0.025
H111 #22 C7 #10 3.409 -0.006 0.093 -0.099 0.000 3.793 0.025
H111 #22 C9 #12 2.935 0.249 0.508 -0.259 0.000 3.793 0.025
H111 #22 C10 #13 3.235 0.034 0.173 -0.138 0.000 3.793 0.025
H112 #23 C2 #5 3.405 -0.022 0.062 -0.084 0.000 3.633 0.027
H112 #23 C4 #7 3.027 0.152 0.365 -0.213 0.000 3.793 0.025
H112 #23 C5 #8 3.359 0.003 0.111 -0.109 0.000 3.793 0.025
H112 #23 C6 #9 3.092 0.104 0.289 -0.185 0.000 3.793 0.025
H112 #23 C7 #10 2.615 1.020 1.561 -0.541 0.000 3.793 0.025
H112 #23 C9 #12 3.491 -0.015 0.070 -0.084 0.000 3.793 0.025
H121 #24 O1 #2 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034
H121 #24 O2 #3 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
H121 #24 N1 #4 2.774 0.206 0.482 -0.276 0.000 3.489 0.031
H121 #24 C2 #5 3.049 0.061 0.233 -0.172 0.000 3.633 0.027
H121 #24 C10 #13 3.921 -0.024 0.016 -0.040 0.000 3.793 0.025
H122 #25 O1 #2 2.923 0.024 0.198 -0.173 0.000 3.368 0.034
H122 #25 O2 #3 2.918 0.026 0.202 -0.175 0.000 3.368 0.034
H122 #25 C2 #5 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027
H123 #26 O1 #2 2.824 0.078 0.295 -0.217 0.000 3.368 0.034
H123 #26 O2 #3 3.542 -0.032 0.018 -0.050 0.000 3.368 0.034
H123 #26 N1 #4 2.759 0.224 0.510 -0.286 0.000 3.489 0.031
H123 #26 C2 #5 3.054 0.059 0.228 -0.170 0.000 3.633 0.027
H123 #26 C10 #13 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H1 #27 S1 #1 2.834 0.506 1.059 -0.553 0.000 3.643 0.054
H1 #27 O1 #2 2.949 0.014 0.178 -0.164 0.000 3.368 0.034
H1 #27 O2 #3 3.075 -0.017 0.107 -0.125 0.000 3.368 0.034
H1 #27 N1 #4 3.332 -0.028 0.056 -0.084 0.000 3.489 0.031
H1 #27 C5 #8 3.214 0.042 0.186 -0.144 0.000 3.793 0.025
H1 #27 C6 #9 3.907 -0.024 0.017 -0.040 0.000 3.793 0.025
H1 #27 C7 #10 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025
H1 #27 C8 #11 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H1 #27 C10 #13 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025
H1 #27 H4 #16 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H1 #27 H111 #22 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H1 #27 H112 #23 2.313 0.198 0.417 -0.219 0.000 2.970 0.022
H2 #28 C3 #6 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H2 #28 C6 #9 3.365 0.001 0.109 -0.107 0.000 3.793 0.025
H2 #28 C10 #13 3.233 0.035 0.174 -0.139 0.000 3.793 0.025
H2 #28 H7 #19 2.293 0.224 0.455 -0.230 0.000 2.970 0.022
H2 #28 H9 #20 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H2 #28 H111 #22 2.324 0.184 0.395 -0.212 0.000 2.970 0.022
H2 #28 H112 #23 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115521
New Structure Name/Conformational Index: DEZXEL
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON O OR S 9
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 1
O9 #9 6 C10 #10 3 O11 #11 7 CL12 #12 12
CL13 #13 12 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 CR
O9 #9 OC=O C10 #10 C=ON O11 #11 O=CN CL12 #12 CL
CL13 #13 CL H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.278 C2 #2 0.249 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.140 C7 #7 -0.029 C8 #8 0.418
O9 #9 -0.430 C10 #10 0.780 O11 #11 -0.570 CL12 #12 -0.140
CL13 #13 -0.140 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.000 H5 #18 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 O11 #11 0.000 CL12 #12 0.000
CL13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 15.13713
Bond Stretching 1.83056
Angle Bending 20.92500
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00217
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 1.69578
Total Torsion 1.69578
Nonbonded
vdW Repulsion 41.75588
vdW Attraction -22.70461
Net vdW 19.05127
Electrostatic -28.36331
RMS gradient = 1.68E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.264 6.329
N1 #1 C7 #7 10 2 0 1.386 1.362 0.024 0.241 6.329
N1 #1 C10 #10 10 3 0 1.398 1.369 0.029 0.323 5.829
C2 #2 C3 #3 2 2 0 1.343 1.333 0.010 0.063 9.505
C2 #2 CL12 #12 2 12 0 1.751 1.720 0.031 0.218 3.390
C3 #3 C4 #4 2 2 1 1.433 1.430 0.003 0.004 5.310
C3 #3 H1 #14 2 5 0 1.092 1.083 0.009 0.031 5.170
C4 #4 C5 #5 2 2 0 1.333 1.333 0.000 0.000 9.505
C4 #4 H2 #15 2 5 0 1.090 1.083 0.007 0.019 5.170
C5 #5 C6 #6 2 2 1 1.439 1.430 0.009 0.031 5.310
C5 #5 H3 #16 2 5 0 1.090 1.083 0.007 0.019 5.170
C6 #6 C7 #7 2 2 0 1.346 1.333 0.013 0.111 9.505
C6 #6 CL13 #13 2 12 0 1.758 1.720 0.038 0.328 3.390
C7 #7 C8 #8 2 1 0 1.499 1.482 0.017 0.093 4.539
C8 #8 O9 #9 1 6 0 1.421 1.418 0.003 0.004 5.047
C8 #8 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
O9 #9 C10 #10 6 3 0 1.369 1.355 0.014 0.080 5.801
C10 #10 O11 #11 3 7 0 1.221 1.222 -0.001 0.002 12.950
TOTAL BOND STRAIN ENERGY = 1.8306
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C7 2 10 2 0 124.501 112.878 11.623 3.119 1.146
C2 N1 #1 C10 2 10 3 0 125.867 120.703 5.164 0.563 1.000
C7 N1 #1 C10 2 10 3 0 109.632 120.703 -11.071 2.895 1.000
N1 C2 #2 C3 10 2 2 0 129.720 120.828 8.892 1.631 1.003
N1 C2 #2 CL12 10 2 12 0 116.718 112.723 3.995 0.389 1.144
C3 C2 #2 CL12 2 2 12 0 113.562 120.132 -6.570 0.921 0.931
C2 C3 #3 C4 2 2 2 1 130.805 121.550 9.255 1.312 0.747
C2 C3 #3 H1 2 2 5 0 117.520 121.004 -3.484 0.146 0.535
C4 C3 #3 H1 2 2 5 1 111.675 118.442 -6.767 0.487 0.463
C3 C4 #4 C5 2 2 2 1 127.056 121.550 5.506 0.477 0.747
C3 C4 #4 H2 2 2 5 1 115.005 118.442 -3.437 0.123 0.463
C5 C4 #4 H2 2 2 5 0 117.939 121.004 -3.065 0.113 0.535
C4 C5 #5 C6 2 2 2 1 127.265 121.550 5.715 0.513 0.747
C4 C5 #5 H3 2 2 5 0 116.628 121.004 -4.376 0.231 0.535
C6 C5 #5 H3 2 2 5 1 116.107 118.442 -2.335 0.056 0.463
C5 C6 #6 C7 2 2 2 1 128.460 121.550 6.910 0.744 0.747
C5 C6 #6 CL13 2 2 12 1 112.501 117.526 -5.025 0.548 0.957
C7 C6 #6 CL13 2 2 12 0 119.039 120.132 -1.093 0.025 0.931
N1 C7 #7 C6 10 2 2 0 132.192 120.828 11.364 2.614 1.003
N1 C7 #7 C8 10 2 1 0 105.827 116.707 -10.880 2.834 1.015
C6 C7 #7 C8 2 2 1 0 121.981 122.141 -0.160 0.000 0.672
C7 C8 #8 O9 2 1 6 0 105.873 108.699 -2.826 0.192 1.074
C7 C8 #8 H4 2 1 5 0 112.274 110.292 1.982 0.054 0.632
C7 C8 #8 H5 2 1 5 0 112.269 110.292 1.977 0.053 0.632
O9 C8 #8 H4 6 1 5 0 108.007 108.577 -0.570 0.006 0.781
O9 C8 #8 H5 6 1 5 0 108.005 108.577 -0.572 0.006 0.781
H4 C8 #8 H5 5 1 5 0 110.146 108.836 1.310 0.019 0.516
C8 O9 #9 C10 1 6 3 0 108.686 108.055 0.631 0.008 0.923
N1 C10 #10 O9 10 3 6 0 109.982 112.187 -2.205 0.152 1.405
N1 C10 #10 O11 10 3 7 0 130.081 127.152 2.929 0.167 0.907
O9 C10 #10 O11 6 3 7 0 119.937 124.425 -4.488 0.526 1.155
TOTAL ANGLE STRAIN ENERGY = 20.9250
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C7 2 10 2 0 124.501 11.623 0.025 0.216 0.300
C7 N1 #1 C2 2 10 2 0 124.501 11.623 0.024 0.206 0.300
C2 N1 #1 C10 2 10 3 0 125.867 5.164 0.025 0.096 0.300
C10 N1 #1 C2 3 10 2 0 125.867 5.164 0.029 0.111 0.300
C7 N1 #1 C10 2 10 3 0 109.632 -11.071 0.024 -0.196 0.300
C10 N1 #1 C7 3 10 2 0 109.632 -11.071 0.029 -0.238 0.300
N1 C2 #2 C3 10 2 2 0 129.720 8.892 0.025 0.165 0.300
C3 C2 #2 N1 2 2 10 0 129.720 8.892 0.010 0.065 0.300
N1 C2 #2 CL12 10 2 12 0 116.718 3.995 0.025 0.074 0.300
CL12 C2 #2 N1 12 2 10 0 116.718 3.995 0.031 0.154 0.500
C3 C2 #2 CL12 2 2 12 0 113.562 -6.570 0.010 -0.048 0.300
CL12 C2 #2 C3 12 2 2 0 113.562 -6.570 0.031 -0.254 0.500
C2 C3 #3 C4 2 2 2 1 130.805 9.255 0.010 0.049 0.219
C4 C3 #3 C2 2 2 2 1 130.805 9.255 0.003 0.018 0.250
C2 C3 #3 H1 2 2 5 0 117.520 -3.484 0.010 -0.018 0.207
H1 C3 #3 C2 5 2 2 0 117.520 -3.484 0.009 -0.013 0.157
C4 C3 #3 H1 2 2 5 1 111.675 -6.767 0.003 -0.014 0.267
H1 C3 #3 C4 5 2 2 1 111.675 -6.767 0.009 -0.025 0.159
C3 C4 #4 C5 2 2 2 1 127.056 5.506 0.003 0.011 0.250
C5 C4 #4 C3 2 2 2 1 127.056 5.506 0.000 -0.001 0.219
C3 C4 #4 H2 2 2 5 1 115.005 -3.437 0.003 -0.007 0.267
H2 C4 #4 C3 5 2 2 1 115.005 -3.437 0.007 -0.010 0.159
C5 C4 #4 H2 2 2 5 0 117.939 -3.065 0.000 0.001 0.207
H2 C4 #4 C5 5 2 2 0 117.939 -3.065 0.007 -0.009 0.157
C4 C5 #5 C6 2 2 2 1 127.265 5.715 0.000 -0.001 0.219
C6 C5 #5 C4 2 2 2 1 127.265 5.715 0.009 0.033 0.250
C4 C5 #5 H3 2 2 5 0 116.628 -4.376 0.000 0.001 0.207
H3 C5 #5 C4 5 2 2 0 116.628 -4.376 0.007 -0.012 0.157
C6 C5 #5 H3 2 2 5 1 116.107 -2.335 0.009 -0.014 0.267
H3 C5 #5 C6 5 2 2 1 116.107 -2.335 0.007 -0.007 0.159
C5 C6 #6 C7 2 2 2 1 128.460 6.910 0.009 0.040 0.250
C7 C6 #6 C5 2 2 2 1 128.460 6.910 0.013 0.049 0.219
C5 C6 #6 CL13 2 2 12 1 112.501 -5.025 0.009 -0.035 0.300
CL13 C6 #6 C5 12 2 2 1 112.501 -5.025 0.038 -0.240 0.500
C7 C6 #6 CL13 2 2 12 0 119.039 -1.093 0.013 -0.011 0.300
CL13 C6 #6 C7 12 2 2 0 119.039 -1.093 0.038 -0.052 0.500
N1 C7 #7 C6 10 2 2 0 132.192 11.364 0.024 0.201 0.300
C6 C7 #7 N1 2 2 10 0 132.192 11.364 0.013 0.110 0.300
N1 C7 #7 C8 10 2 1 0 105.827 -10.880 0.024 -0.193 0.300
C8 C7 #7 N1 1 2 10 0 105.827 -10.880 0.017 -0.141 0.300
C6 C7 #7 C8 2 2 1 0 121.981 -0.160 0.013 -0.001 0.207
C8 C7 #7 C6 1 2 2 0 121.981 -0.160 0.017 -0.001 0.203
C7 C8 #8 O9 2 1 6 0 105.873 -2.826 0.017 -0.022 0.183
O9 C8 #8 C7 6 1 2 0 105.873 -2.826 0.003 -0.009 0.387
C7 C8 #8 H4 2 1 5 0 112.274 1.982 0.017 0.020 0.234
H4 C8 #8 C7 5 1 2 0 112.274 1.982 0.002 0.001 0.088
C7 C8 #8 H5 2 1 5 0 112.269 1.977 0.017 0.020 0.234
H5 C8 #8 C7 5 1 2 0 112.269 1.977 0.002 0.001 0.088
O9 C8 #8 H4 6 1 5 0 108.007 -0.570 0.003 -0.002 0.436
H4 C8 #8 O9 5 1 6 0 108.007 -0.570 0.002 0.000 0.013
O9 C8 #8 H5 6 1 5 0 108.005 -0.572 0.003 -0.002 0.436
H5 C8 #8 O9 5 1 6 0 108.005 -0.572 0.002 0.000 0.013
H4 C8 #8 H5 5 1 5 0 110.146 1.310 0.002 0.001 0.115
H5 C8 #8 H4 5 1 5 0 110.146 1.310 0.002 0.001 0.115
C8 O9 #9 C10 1 6 3 0 108.686 0.631 0.003 -0.001 -0.153
C10 O9 #9 C8 3 6 1 0 108.686 0.631 0.014 0.006 0.252
N1 C10 #10 O9 10 3 6 0 109.982 -2.205 0.029 -0.047 0.300
O9 C10 #10 N1 6 3 10 0 109.982 -2.205 0.014 -0.023 0.300
N1 C10 #10 O11 10 3 7 0 130.081 2.929 0.029 0.074 0.353
O11 C10 #10 N1 7 3 10 0 130.081 2.929 -0.001 -0.007 0.771
O9 C10 #10 O11 6 3 7 0 119.937 -4.488 0.014 -0.078 0.494
O11 C10 #10 O9 7 3 6 0 119.937 -4.488 -0.001 0.008 0.578
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0022
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C7 C10 #10 2 10 2 3 0.000 0.000 -0.020
C2 N1 C10 C7 #7 2 10 3 2 0.000 0.000 -0.020
C7 N1 C10 C2 #2 2 10 3 2 0.000 0.000 -0.020
N1 C2 C3 CL12 #12 10 2 2 12 0.000 0.000 0.020
N1 C2 CL12 C3 #3 10 2 12 2 0.000 0.000 0.020
C3 C2 CL12 N1 #1 2 2 12 10 0.000 0.000 0.020
C2 C3 C4 H1 #14 2 2 2 5 0.000 0.000 0.013
C2 C3 H1 C4 #4 2 2 5 2 0.000 0.000 0.013
C4 C3 H1 C2 #2 2 2 5 2 0.000 0.000 0.013
C3 C4 C5 H2 #15 2 2 2 5 0.000 0.000 0.013
C3 C4 H2 C5 #5 2 2 5 2 0.000 0.000 0.013
C5 C4 H2 C3 #3 2 2 5 2 0.000 0.000 0.013
C4 C5 C6 H3 #16 2 2 2 5 0.000 0.000 0.013
C4 C5 H3 C6 #6 2 2 5 2 0.000 0.000 0.013
C6 C5 H3 C4 #4 2 2 5 2 0.000 0.000 0.013
C5 C6 C7 CL13 #13 2 2 2 12 0.000 0.000 0.020
C5 C6 CL13 C7 #7 2 2 12 2 0.000 0.000 0.020
C7 C6 CL13 C5 #5 2 2 12 2 0.000 0.000 0.020
N1 C7 C6 C8 #8 10 2 2 1 0.000 0.000 0.020
N1 C7 C8 C6 #6 10 2 1 2 0.000 0.000 0.020
C6 C7 C8 N1 #1 2 2 1 10 0.000 0.000 0.020
N1 C10 O9 O11 #11 10 3 6 7 0.000 0.000 0.130
N1 C10 O11 O9 #9 10 3 7 6 0.000 0.000 0.130
O9 C10 O11 N1 #1 6 3 7 10 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 2 0 0.005 0.000 0.000 12.000 0.000
N1 C2 #2 C3 #3 H1 10 2 2 5 0 180.000 0.000 0.000 12.000 0.000
N1 C7 #7 C6 #6 C5 10 2 2 2 0 -0.002 0.000 0.000 12.000 0.000
N1 C7 #7 C6 #6 CL13 10 2 2 12 0 -179.998 0.000 0.000 12.000 0.000
N1 C7 #7 C8 #8 O9 10 2 1 6 5 -0.002 0.000 0.000 0.000 0.000
N1 C7 #7 C8 #8 H4 10 2 1 5 0 117.628 0.000 0.000 0.000 0.000
N1 C7 #7 C8 #8 H5 10 2 1 5 0 -117.628 0.000 0.000 0.000 0.000
N1 C10 #10 O9 #9 C8 10 3 6 1 5 0.002 0.000 0.000 3.600 0.000
C2 N1 #1 C7 #7 C6 2 10 2 2 0 0.000 0.000 0.000 6.000 0.000
C2 N1 #1 C7 #7 C8 2 10 2 1 0 -179.998 0.000 0.000 6.000 0.000
C2 N1 #1 C10 #10 O9 2 10 3 6 0 179.998 0.000 0.000 6.000 0.000
C2 N1 #1 C10 #10 O11 2 10 3 7 0 0.003 0.000 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 2 2 1 -0.003 0.971 0.094 1.621 0.877
C2 C3 #3 C4 #4 H2 2 2 2 5 1 179.998 0.000 0.317 1.421 -0.870
C3 C2 #2 N1 #1 C7 2 2 10 2 0 -0.003 0.000 0.000 6.000 0.000
C3 C2 #2 N1 #1 C10 2 2 10 3 0 179.996 0.000 0.000 6.000 0.000
C3 C4 #4 C5 #5 C6 2 2 2 2 0 -0.002 0.000 0.000 12.000 0.000
C3 C4 #4 C5 #5 H3 2 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
C4 C3 #3 C2 #2 CL12 2 2 2 12 0 -179.996 0.000 0.000 12.000 0.000
C4 C5 #5 C6 #6 C7 2 2 2 2 1 0.004 0.971 0.094 1.621 0.877
C4 C5 #5 C6 #6 CL13 2 2 2 12 1 -180.000 0.000 0.000 1.800 0.000
C5 C4 #4 C3 #3 H1 2 2 2 5 1 -179.998 0.000 0.317 1.421 -0.870
C5 C6 #6 C7 #7 C8 2 2 2 1 0 179.996 0.000 0.000 12.000 0.000
C6 C5 #5 C4 #4 H2 2 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C6 C7 #7 N1 #1 C10 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000
C6 C7 #7 C8 #8 O9 2 2 1 6 0 180.000 0.000 0.425 0.168 -0.875
C6 C7 #7 C8 #8 H4 2 2 1 5 0 -62.370 0.043 0.501 -0.410 -0.535
C6 C7 #7 C8 #8 H5 2 2 1 5 0 62.374 0.043 0.501 -0.410 -0.535
C7 N1 #1 C2 #2 CL12 2 10 2 12 0 179.999 0.000 0.000 6.000 0.000
C7 N1 #1 C10 #10 O9 2 10 3 6 0 -0.003 0.000 0.000 6.000 0.000
C7 N1 #1 C10 #10 O11 2 10 3 7 0 -179.999 0.000 0.000 6.000 0.000
C7 C6 #6 C5 #5 H3 2 2 2 5 1 179.999 0.000 0.317 1.421 -0.870
C7 C8 #8 O9 #9 C10 2 1 6 3 5 0.000 0.400 0.000 -0.200 0.400
C8 C7 #7 N1 #1 C10 1 2 10 3 5 0.003 0.000 0.000 6.000 0.000
C8 C7 #7 C6 #6 CL13 1 2 2 12 0 0.000 0.000 0.000 12.000 0.000
C8 O9 #9 C10 #10 O11 1 6 3 7 0 179.998 0.000 0.682 7.184 -0.935
C10 N1 #1 C2 #2 CL12 3 10 2 12 0 -0.002 0.000 0.000 6.000 0.000
C10 O9 #9 C8 #8 H4 3 6 1 5 0 -120.449 -0.163 0.572 0.000 -0.304
C10 O9 #9 C8 #8 H5 3 6 1 5 0 120.443 -0.163 0.572 0.000 -0.304
CL12 C2 #2 C3 #3 H1 12 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
CL13 C6 #6 C5 #5 H3 12 2 2 5 1 -0.005 0.000 0.000 1.800 0.000
H1 C3 #3 C4 #4 H2 5 2 2 5 1 0.003 -0.406 -0.406 1.767 0.000
H2 C4 #4 C5 #5 H3 5 2 2 5 0 0.002 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.6958
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.312 19.051 41.756 -22.705 -28.363 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.165 0.601 1.278 -0.677 3.230 4.055 0.068
C5 #5 N1 #1 3.173 0.579 1.245 -0.666 3.222 4.055 0.068
C5 #5 C2 #2 3.114 1.200 2.131 -0.930 -2.940 4.193 0.068
C6 #6 C2 #2 3.078 1.385 2.387 -1.001 2.775 4.193 0.068
C6 #6 C3 #3 3.068 1.446 2.470 -1.024 -1.678 4.193 0.068
C7 #7 C3 #3 3.031 1.666 2.771 -1.104 0.354 4.193 0.068
C7 #7 C4 #4 3.083 1.359 2.350 -0.991 0.348 4.193 0.068
C8 #8 C2 #2 3.652 -0.011 0.260 -0.272 7.005 4.075 0.067
C8 #8 C3 #3 4.465 -0.053 0.020 -0.073 -4.614 4.075 0.067
C8 #8 C4 #4 4.576 -0.047 0.015 -0.062 -4.503 4.075 0.067
C8 #8 C5 #5 3.868 -0.058 0.128 -0.187 -3.987 4.075 0.067
O9 #9 C2 #2 3.603 -0.033 0.190 -0.223 -7.300 3.936 0.063
O9 #9 C6 #6 3.614 -0.036 0.183 -0.219 -4.092 3.936 0.063
C10 #10 C3 #3 3.752 -0.036 0.201 -0.237 -7.665 4.095 0.067
C10 #10 C4 #4 4.561 -0.050 0.016 -0.066 -8.426 4.095 0.067
C10 #10 C5 #5 4.507 -0.052 0.019 -0.071 -8.525 4.095 0.067
C10 #10 C6 #6 3.601 0.020 0.329 -0.309 7.450 4.095 0.067
O11 #11 C2 #2 3.002 0.703 1.384 -0.681 -11.582 3.916 0.061
O11 #11 C3 #3 4.345 -0.046 0.016 -0.062 6.461 3.916 0.061
O11 #11 C7 #7 3.469 0.006 0.274 -0.268 1.178 3.916 0.061
O11 #11 C8 #8 3.421 -0.033 0.208 -0.241 -17.104 3.747 0.067
CL12 #12 C4 #4 4.014 -0.132 0.204 -0.335 1.287 4.142 0.136
CL12 #12 C5 #5 4.819 -0.082 0.019 -0.101 1.432 4.142 0.136
CL12 #12 C6 #6 4.810 -0.083 0.019 -0.102 -1.339 4.142 0.136
CL12 #12 C7 #7 4.009 -0.131 0.206 -0.338 0.251 4.142 0.136
CL12 #12 O9 #9 4.384 -0.090 0.026 -0.115 4.508 3.866 0.132
CL12 #12 C10 #10 3.024 2.171 3.947 -1.776 -8.849 4.038 0.136
CL12 #12 O11 #11 2.799 2.902 4.901 -2.000 9.300 3.845 0.128
CL13 #13 N1 #1 4.046 -0.138 0.119 -0.257 2.367 3.995 0.139
CL13 #13 C2 #2 4.818 -0.082 0.019 -0.101 -2.378 4.142 0.136
CL13 #13 C3 #3 4.788 -0.085 0.020 -0.105 1.441 4.142 0.136
CL13 #13 C4 #4 3.966 -0.126 0.237 -0.362 1.302 4.142 0.136
CL13 #13 C8 #8 3.005 2.188 3.968 -1.780 -4.773 4.017 0.136
CL13 #13 O9 #9 4.409 -0.088 0.024 -0.111 4.484 3.866 0.132
CL13 #13 C10 #10 4.863 -0.068 0.012 -0.080 -7.381 4.038 0.136
H1 #14 N1 #1 3.408 -0.027 0.052 -0.079 -3.003 3.563 0.030
H1 #14 C5 #5 3.360 0.002 0.111 -0.108 -1.644 3.793 0.025
H1 #14 CL12 #12 2.625 1.663 2.649 -0.986 -1.955 3.713 0.053
H2 #15 C2 #2 3.420 -0.007 0.089 -0.096 2.681 3.793 0.025
H2 #15 C6 #6 3.437 -0.009 0.084 -0.093 1.500 3.793 0.025
H2 #15 H1 #14 2.297 0.219 0.447 -0.228 2.387 2.970 0.022
H3 #16 C3 #3 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025
H3 #16 C7 #7 3.425 -0.008 0.088 -0.096 -0.314 3.793 0.025
H3 #16 CL13 #13 2.671 1.369 2.253 -0.884 -1.922 3.713 0.053
H3 #16 H2 #15 2.332 0.174 0.381 -0.207 2.353 2.970 0.022
H4 #17 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030
H4 #17 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025
H4 #17 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027
H4 #17 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053
H5 #18 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030
H5 #18 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025
H5 #18 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027
H5 #18 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DHOADS01
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 15
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 16
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 63 C6 #6 1 C7 #7 2 C8 #8 2
C9 #9 1 C10 #10 1 N1 #11 38 N2 #12 38
N3 #13 40 N4 #14 66 N5 #15 39 O1 #16 6
O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 28
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 C5A C6 #6 CR C7 #7 C=C C8 #8 C=C
C9 #9 CR C10 #10 CR N1 #11 NPYD N2 #12 NPYD
N3 #13 NC=N N4 #14 N5B N5 #15 NPYL O1 #16 OR
O2 #17 OR H1 #18 HC H2 #19 HNCN H3 #20 HNCN
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.470 C2 #2 0.105 C3 #3 0.227 C4 #4 0.410
C5 #5 0.037 C6 #6 0.674 C7 #7 -0.288 C8 #8 -0.288
C9 #9 0.418 C10 #10 0.280 N1 #11 -0.620 N2 #12 -0.567
N3 #13 -0.900 N4 #14 -0.565 N5 #15 0.048 O1 #16 -0.560
O2 #17 -0.680 H1 #18 0.150 H2 #19 0.400 H3 #20 0.400
H4 #21 0.150 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 N4 #14 0.000 N5 #15 0.000 O1 #16 0.000
O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 37.43734
Bond Stretching 1.89687
Angle Bending 10.49246
Out-of-Plane Bending 0.42073
Stretch-Bend -0.02519
Bond Torsion
Rotatable Bonds 3.15406
Ring Bonds -0.91293
Total Torsion 2.24112
Nonbonded
vdW Repulsion 42.55026
vdW Attraction -24.93448
Net vdW 17.61579
Electrostatic 4.79557
RMS gradient = 1.89E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #11 37 38 0 1.351 1.333 0.018 0.128 5.737
C1 #1 N2 #12 37 38 0 1.349 1.333 0.016 0.107 5.737
C1 #1 H1 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C2 #2 C3 #3 63 64 0 1.385 1.377 0.008 0.035 7.118
C2 #2 N2 #12 63 38 0 1.344 1.330 0.014 0.093 7.299
C2 #2 N5 #15 63 39 0 1.369 1.364 0.005 0.010 6.301
C3 #3 C4 #4 64 37 0 1.405 1.379 0.026 0.283 6.161
C3 #3 N4 #14 64 66 0 1.380 1.369 0.011 0.041 4.456
C4 #4 N1 #11 37 38 0 1.353 1.333 0.020 0.155 5.737
C4 #4 N3 #13 37 40 0 1.389 1.398 -0.009 0.039 6.168
C5 #5 N4 #14 63 66 0 1.318 1.313 0.005 0.013 8.326
C5 #5 N5 #15 63 39 0 1.369 1.364 0.005 0.013 6.301
C5 #5 H4 #21 63 5 0 1.083 1.080 0.003 0.003 5.531
C6 #6 C7 #7 1 2 0 1.488 1.482 0.006 0.011 4.539
C6 #6 N5 #15 1 39 0 1.451 1.445 0.006 0.015 6.114
C6 #6 O1 #16 1 6 0 1.448 1.418 0.030 0.306 5.047
C6 #6 H5 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #7 C8 #8 2 2 0 1.332 1.333 -0.001 0.001 9.505
C7 #7 H6 #23 2 5 0 1.081 1.083 -0.002 0.002 5.170
C8 #8 C9 #9 2 1 0 1.486 1.482 0.004 0.005 4.539
C8 #8 H7 #24 2 5 0 1.081 1.083 -0.002 0.002 5.170
C9 #9 C10 #10 1 1 0 1.531 1.508 0.023 0.161 4.258
C9 #9 O1 #16 1 6 0 1.452 1.418 0.034 0.384 5.047
C9 #9 H8 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #10 O2 #17 1 6 0 1.428 1.418 0.010 0.037 5.047
C10 #10 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #10 H10 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
N3 #13 H2 #19 40 28 0 1.011 1.018 -0.007 0.024 6.576
N3 #13 H3 #20 40 28 0 1.014 1.018 -0.004 0.008 6.576
O2 #17 H11 #28 6 21 0 0.976 0.972 0.004 0.011 7.794
TOTAL BOND STRAIN ENERGY = 1.8969
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 N2 38 37 38 0 128.460 128.938 -0.478 0.004 0.725
N1 C1 #1 H1 38 37 5 0 115.622 115.588 0.034 0.000 0.693
N2 C1 #1 H1 38 37 5 0 115.918 115.588 0.330 0.002 0.693
C3 C2 #2 N2 64 63 38 0 127.327 126.513 0.814 0.013 0.910
C3 C2 #2 N5 64 63 39 0 104.904 107.255 -2.351 0.100 0.813
N2 C2 #2 N5 38 63 39 0 127.767 124.814 2.953 0.191 1.022
C2 C3 #3 C4 63 64 37 0 116.623 117.966 -1.343 0.036 0.906
C2 C3 #3 N4 63 64 66 0 110.825 111.621 -0.796 0.014 1.038
C4 C3 #3 N4 37 64 66 0 132.546 130.337 2.209 0.089 0.845
C3 C4 #4 N1 64 37 38 0 118.513 116.605 1.908 0.084 1.070
C3 C4 #4 N3 64 37 40 0 123.224 123.541 -0.317 0.002 0.931
N1 C4 #4 N3 38 37 40 0 118.254 123.755 -5.501 0.705 1.024
N4 C5 #5 N5 66 63 39 0 112.047 110.865 1.182 0.031 1.012
N4 C5 #5 H4 66 63 5 0 125.297 125.134 0.163 0.000 0.643
N5 C5 #5 H4 39 63 5 0 122.656 121.127 1.529 0.031 0.617
C7 C6 #6 N5 2 1 39 0 112.808 109.513 3.295 0.261 1.124
C7 C6 #6 O1 2 1 6 0 105.149 108.699 -3.550 0.304 1.074
C7 C6 #6 H5 2 1 5 0 112.178 110.292 1.886 0.049 0.632
N5 C6 #6 O1 39 1 6 0 109.586 106.464 3.122 0.310 1.485
N5 C6 #6 H5 39 1 5 0 108.647 106.299 2.348 0.096 0.811
O1 C6 #6 H5 6 1 5 0 108.327 108.577 -0.250 0.001 0.781
C6 C7 #7 C8 1 2 2 0 110.243 122.141 -11.898 2.259 0.672
C6 C7 #7 H6 1 2 5 0 123.942 120.108 3.834 0.140 0.446
C8 C7 #7 H6 2 2 5 0 125.792 121.004 4.788 0.260 0.535
C7 C8 #8 C9 2 2 1 0 109.809 122.141 -12.332 2.433 0.672
C7 C8 #8 H7 2 2 5 0 125.569 121.004 4.565 0.237 0.535
C9 C8 #8 H7 1 2 5 0 124.592 120.108 4.484 0.190 0.446
C8 C9 #9 C10 2 1 1 0 114.065 109.445 4.620 0.333 0.736
C8 C9 #9 O1 2 1 6 0 105.361 108.699 -3.338 0.269 1.074
C8 C9 #9 H8 2 1 5 0 111.156 110.292 0.864 0.010 0.632
C10 C9 #9 O1 1 1 6 0 108.237 108.133 0.104 0.000 0.992
C10 C9 #9 H8 1 1 5 0 110.391 110.549 -0.158 0.000 0.636
O1 C9 #9 H8 6 1 5 0 107.243 108.577 -1.334 0.031 0.781
C9 C10 #10 O2 1 1 6 0 110.097 108.133 1.964 0.083 0.992
C9 C10 #10 H9 1 1 5 0 111.347 110.549 0.798 0.009 0.636
C9 C10 #10 H10 1 1 5 0 111.238 110.549 0.689 0.007 0.636
O2 C10 #10 H9 6 1 5 0 107.275 108.577 -1.302 0.029 0.781
O2 C10 #10 H10 6 1 5 0 108.077 108.577 -0.500 0.004 0.781
H9 C10 #10 H10 5 1 5 0 108.666 108.836 -0.170 0.000 0.516
C1 N1 #11 C4 37 38 37 0 118.354 115.406 2.948 0.202 1.085
C1 N2 #12 C2 37 38 63 0 110.709 110.181 0.528 0.007 1.230
C4 N3 #13 H2 37 40 28 0 112.337 110.288 2.049 0.060 0.662
C4 N3 #13 H3 37 40 28 0 113.488 110.288 3.200 0.145 0.662
H2 N3 #13 H3 28 40 28 0 117.979 109.160 8.819 0.896 0.560
C3 N4 #14 C5 64 66 63 0 104.730 103.779 0.951 0.024 1.206
C2 N5 #15 C5 63 39 63 0 107.487 109.599 -2.112 0.114 1.152
C2 N5 #15 C6 63 39 1 0 124.868 123.380 1.488 0.041 0.854
C5 N5 #15 C6 63 39 1 0 127.641 123.380 4.261 0.330 0.854
C6 O1 #16 C9 1 6 1 0 108.318 106.926 1.392 0.050 1.197
C10 O2 #17 H11 1 6 21 0 106.185 106.503 -0.318 0.002 0.793
TOTAL ANGLE STRAIN ENERGY = 10.4925
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 N2 38 37 38 0 128.460 -0.478 0.018 0.011 -0.516
N2 C1 #1 N1 38 37 38 0 128.460 -0.478 0.016 0.010 -0.516
N1 C1 #1 H1 38 37 5 0 115.622 0.034 0.018 0.001 0.389
H1 C1 #1 N1 5 37 38 0 115.622 0.034 0.003 0.000 0.267
N2 C1 #1 H1 38 37 5 0 115.918 0.330 0.016 0.005 0.389
H1 C1 #1 N2 5 37 38 0 115.918 0.330 0.003 0.001 0.267
C3 C2 #2 N2 64 63 38 0 127.327 0.814 0.008 0.005 0.300
N2 C2 #2 C3 38 63 64 0 127.327 0.814 0.014 0.008 0.300
C3 C2 #2 N5 64 63 39 0 104.904 -2.351 0.008 -0.020 0.409
N5 C2 #2 C3 39 63 64 0 104.904 -2.351 0.005 -0.012 0.422
N2 C2 #2 N5 38 63 39 0 127.767 2.953 0.014 0.030 0.300
N5 C2 #2 N2 39 63 38 0 127.767 2.953 0.005 0.011 0.300
C2 C3 #3 C4 63 64 37 0 116.623 -1.343 0.008 -0.008 0.299
C4 C3 #3 C2 37 64 63 0 116.623 -1.343 0.026 -0.005 0.059
C2 C3 #3 N4 63 64 66 0 110.825 -0.796 0.008 -0.003 0.171
N4 C3 #3 C2 66 64 63 0 110.825 -0.796 0.011 -0.002 0.078
C4 C3 #3 N4 37 64 66 0 132.546 2.209 0.026 0.043 0.300
N4 C3 #3 C4 66 64 37 0 132.546 2.209 0.011 0.019 0.300
C3 C4 #4 N1 64 37 38 0 118.513 1.908 0.026 0.037 0.300
N1 C4 #4 C3 38 37 64 0 118.513 1.908 0.020 0.028 0.300
C3 C4 #4 N3 64 37 40 0 123.224 -0.317 0.026 -0.006 0.300
N3 C4 #4 C3 40 37 64 0 123.224 -0.317 -0.009 0.002 0.300
N1 C4 #4 N3 38 37 40 0 118.254 -5.501 0.020 -0.082 0.300
N3 C4 #4 N1 40 37 38 0 118.254 -5.501 -0.009 0.039 0.300
N4 C5 #5 N5 66 63 39 0 112.047 1.182 0.005 0.007 0.525
N5 C5 #5 N4 39 63 66 0 112.047 1.182 0.005 0.007 0.436
N4 C5 #5 H4 66 63 5 0 125.297 0.163 0.005 0.001 0.464
H4 C5 #5 N4 5 63 66 0 125.297 0.163 0.003 0.000 0.110
N5 C5 #5 H4 39 63 5 0 122.656 1.529 0.005 0.014 0.654
H4 C5 #5 N5 5 63 39 0 122.656 1.529 0.003 0.000 0.009
C7 C6 #6 N5 2 1 39 0 112.808 3.295 0.006 0.014 0.300
N5 C6 #6 C7 39 1 2 0 112.808 3.295 0.006 0.014 0.300
C7 C6 #6 O1 2 1 6 0 105.149 -3.550 0.006 -0.009 0.183
O1 C6 #6 C7 6 1 2 0 105.149 -3.550 0.030 -0.103 0.387
C7 C6 #6 H5 2 1 5 0 112.178 1.886 0.006 0.006 0.234
H5 C6 #6 C7 5 1 2 0 112.178 1.886 0.002 0.001 0.088
N5 C6 #6 O1 39 1 6 0 109.586 3.122 0.006 0.014 0.300
O1 C6 #6 N5 6 1 39 0 109.586 3.122 0.030 0.070 0.300
N5 C6 #6 H5 39 1 5 0 108.647 2.348 0.006 0.021 0.607
H5 C6 #6 N5 5 1 39 0 108.647 2.348 0.002 0.001 0.092
O1 C6 #6 H5 6 1 5 0 108.327 -0.250 0.030 -0.008 0.436
H5 C6 #6 O1 5 1 6 0 108.327 -0.250 0.002 0.000 0.013
C6 C7 #7 C8 1 2 2 0 110.243 -11.898 0.006 -0.035 0.203
C8 C7 #7 C6 2 2 1 0 110.243 -11.898 -0.001 0.005 0.207
C6 C7 #7 H6 1 2 5 0 123.942 3.834 0.006 0.012 0.215
H6 C7 #7 C6 5 2 1 0 123.942 3.834 -0.002 -0.003 0.128
C8 C7 #7 H6 2 2 5 0 125.792 4.788 -0.001 -0.002 0.207
H6 C7 #7 C8 5 2 2 0 125.792 4.788 -0.002 -0.004 0.157
C7 C8 #8 C9 2 2 1 0 109.809 -12.332 -0.001 0.006 0.207
C9 C8 #8 C7 1 2 2 0 109.809 -12.332 0.004 -0.025 0.203
C7 C8 #8 H7 2 2 5 0 125.569 4.565 -0.001 -0.002 0.207
H7 C8 #8 C7 5 2 2 0 125.569 4.565 -0.002 -0.004 0.157
C9 C8 #8 H7 1 2 5 0 124.592 4.484 0.004 0.010 0.215
H7 C8 #8 C9 5 2 1 0 124.592 4.484 -0.002 -0.003 0.128
C8 C9 #9 C10 2 1 1 0 114.065 4.620 0.004 0.009 0.197
C10 C9 #9 C8 1 1 2 0 114.065 4.620 0.023 0.037 0.136
C8 C9 #9 O1 2 1 6 0 105.361 -3.338 0.004 -0.006 0.183
O1 C9 #9 C8 6 1 2 0 105.361 -3.338 0.034 -0.109 0.387
C8 C9 #9 H8 2 1 5 0 111.156 0.864 0.004 0.002 0.234
H8 C9 #9 C8 5 1 2 0 111.156 0.864 0.003 0.001 0.088
C10 C9 #9 O1 1 1 6 0 108.237 0.104 0.023 0.001 0.173
O1 C9 #9 C10 6 1 1 0 108.237 0.104 0.034 0.004 0.417
C10 C9 #9 H8 1 1 5 0 110.391 -0.158 0.023 -0.002 0.227
H8 C9 #9 C10 5 1 1 0 110.391 -0.158 0.003 0.000 0.070
O1 C9 #9 H8 6 1 5 0 107.243 -1.334 0.034 -0.049 0.436
H8 C9 #9 O1 5 1 6 0 107.243 -1.334 0.003 0.000 0.013
C9 C10 #10 O2 1 1 6 0 110.097 1.964 0.023 0.020 0.173
O2 C10 #10 C9 6 1 1 0 110.097 1.964 0.010 0.021 0.417
C9 C10 #10 H9 1 1 5 0 111.347 0.798 0.023 0.011 0.227
H9 C10 #10 C9 5 1 1 0 111.347 0.798 0.002 0.000 0.070
C9 C10 #10 H10 1 1 5 0 111.238 0.689 0.023 0.009 0.227
H10 C10 #10 C9 5 1 1 0 111.238 0.689 0.001 0.000 0.070
O2 C10 #10 H9 6 1 5 0 107.275 -1.302 0.010 -0.015 0.436
H9 C10 #10 O2 5 1 6 0 107.275 -1.302 0.002 0.000 0.013
O2 C10 #10 H10 6 1 5 0 108.077 -0.500 0.010 -0.006 0.436
H10 C10 #10 O2 5 1 6 0 108.077 -0.500 0.001 0.000 0.013
H9 C10 #10 H10 5 1 5 0 108.666 -0.170 0.002 0.000 0.115
H10 C10 #10 H9 5 1 5 0 108.666 -0.170 0.001 0.000 0.115
C1 N1 #11 C4 37 38 37 0 118.354 2.948 0.018 -0.045 -0.342
C4 N1 #11 C1 37 38 37 0 118.354 2.948 0.020 -0.050 -0.342
C1 N2 #12 C2 37 38 63 0 110.709 0.528 0.016 0.007 0.300
C2 N2 #12 C1 63 38 37 0 110.709 0.528 0.014 0.005 0.300
C4 N3 #13 H2 37 40 28 0 112.337 2.049 -0.009 -0.020 0.423
H2 N3 #13 C4 28 40 37 0 112.337 2.049 -0.007 -0.007 0.186
C4 N3 #13 H3 37 40 28 0 113.488 3.200 -0.009 -0.032 0.423
H3 N3 #13 C4 28 40 37 0 113.488 3.200 -0.004 -0.006 0.186
H2 N3 #13 H3 28 40 28 0 117.979 8.819 -0.007 -0.015 0.094
H3 N3 #13 H2 28 40 28 0 117.979 8.819 -0.004 -0.009 0.094
C3 N4 #14 C5 64 66 63 0 104.730 0.951 0.011 -0.005 -0.173
C5 N4 #14 C3 63 66 64 0 104.730 0.951 0.005 0.002 0.213
C2 N5 #15 C5 63 39 63 0 107.487 -2.112 0.005 -0.012 0.469
C5 N5 #15 C2 63 39 63 0 107.487 -2.112 0.005 -0.014 0.469
C2 N5 #15 C6 63 39 1 0 124.868 1.488 0.005 0.009 0.500
C6 N5 #15 C2 1 39 63 0 124.868 1.488 0.006 0.007 0.313
C5 N5 #15 C6 63 39 1 0 127.641 4.261 0.005 0.029 0.500
C6 N5 #15 C5 1 39 63 0 127.641 4.261 0.006 0.020 0.313
C6 O1 #16 C9 1 6 1 0 108.318 1.392 0.030 0.032 0.309
C9 O1 #16 C6 1 6 1 0 108.318 1.392 0.034 0.036 0.309
C10 O2 #17 H11 1 6 21 0 106.185 -0.318 0.010 -0.002 0.256
H11 O2 #17 C10 21 6 1 0 106.185 -0.318 0.004 -0.001 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0252
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 N2 H1 #18 38 37 38 5 0.137 0.000 0.084
N1 C1 H1 N2 #12 38 37 5 38 -0.119 0.000 0.084
N2 C1 H1 N1 #11 38 37 5 38 0.120 0.000 0.084
C3 C2 N2 N5 #15 64 63 38 39 -0.382 0.000 0.050
C3 C2 N5 N2 #12 64 63 39 38 0.314 0.000 0.050
N2 C2 N5 C3 #3 38 63 39 64 -0.384 0.000 0.050
C2 C3 C4 N4 #14 63 64 37 66 0.684 0.000 0.040
C2 C3 N4 C4 #4 63 64 66 37 -0.654 0.000 0.040
C4 C3 N4 C2 #2 37 64 66 63 0.830 0.001 0.040
C3 C4 N1 N3 #13 64 37 38 40 0.898 0.001 0.035
C3 C4 N3 N1 #11 64 37 40 38 -0.943 0.001 0.035
N1 C4 N3 C3 #3 38 37 40 64 0.896 0.001 0.035
N4 C5 N5 H4 #21 66 63 39 5 0.000 0.000 0.068
N4 C5 H4 N5 #15 66 63 5 39 0.000 0.000 0.068
N5 C5 H4 N4 #14 39 63 5 66 0.000 0.000 0.068
C6 C7 C8 H6 #23 1 2 2 5 -1.390 0.001 0.013
C6 C7 H6 C8 #8 1 2 5 2 1.572 0.001 0.013
C8 C7 H6 C6 #6 2 2 5 1 -1.608 0.001 0.013
C7 C8 C9 H7 #24 2 2 1 5 -1.552 0.001 0.013
C7 C8 H7 C9 #9 2 2 5 1 1.795 0.001 0.013
C9 C8 H7 C7 #7 1 2 5 2 -1.774 0.001 0.013
C4 N3 H2 H3 #20 37 40 28 28 38.702 0.131 0.004
C4 N3 H3 H2 #19 37 40 28 28 -39.095 0.134 0.004
H2 N3 H3 C4 #4 28 40 28 37 40.912 0.147 0.004
C2 N5 C5 C6 #6 63 39 63 1 0.516 0.000 0.012
C2 N5 C6 C5 #5 63 39 1 63 -0.600 0.000 0.012
C5 N5 C6 C2 #2 63 39 1 63 0.622 0.000 0.012
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4207
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #11 C4 #4 C3 37 38 37 64 0 1.324 0.004 0.000 7.000 0.000
C1 N1 #11 C4 #4 N3 37 38 37 40 0 -179.695 0.000 0.000 7.000 0.000
C1 N2 #12 C2 #2 C3 37 38 63 64 0 -0.054 0.000 0.000 7.000 0.000
C1 N2 #12 C2 #2 N5 37 38 63 39 0 -179.571 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N1 63 64 37 38 0 -1.116 0.003 0.000 7.000 0.000
C2 C3 #3 C4 #4 N3 63 64 37 40 0 179.957 0.000 0.000 7.000 0.000
C2 C3 #3 N4 #14 C5 63 64 66 63 0 -0.822 0.001 0.000 7.000 0.000
C2 N2 #12 C1 #1 N1 63 38 37 38 0 0.283 0.000 0.000 7.000 0.000
C2 N2 #12 C1 #1 H1 63 38 37 5 0 -179.870 0.000 0.000 7.000 0.000
C2 N5 #15 C5 #5 N4 63 39 63 66 0 0.003 0.000 0.000 4.000 0.000
C2 N5 #15 C5 #5 H4 63 39 63 5 0 179.958 0.000 0.000 4.000 0.000
C2 N5 #15 C6 #6 C7 63 39 1 2 0 86.150 0.000 0.000 0.000 0.000
C2 N5 #15 C6 #6 O1 63 39 1 6 0 -157.072 0.000 0.000 0.000 0.000
C2 N5 #15 C6 #6 H5 63 39 1 5 0 -38.887 -0.031 0.000 0.000 -0.113
C3 C2 #2 N5 #15 C5 64 63 39 63 0 -0.499 0.000 0.000 4.000 0.000
C3 C2 #2 N5 #15 C6 64 63 39 1 0 -179.870 0.000 0.000 4.000 0.000
C3 C4 #4 N3 #13 H2 64 37 40 28 0 157.006 0.610 0.000 4.000 0.000
C3 C4 #4 N3 #13 H3 64 37 40 28 0 19.987 0.467 0.000 4.000 0.000
C3 N4 #14 C5 #5 N5 64 66 63 39 0 0.495 0.001 0.000 7.000 0.000
C3 N4 #14 C5 #5 H4 64 66 63 5 0 -179.458 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 N2 37 64 63 38 0 0.490 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.905 0.000 0.000 7.000 0.000
C4 C3 #3 N4 #14 C5 37 64 66 63 0 -179.935 0.000 0.000 7.000 0.000
C4 N1 #11 C1 #1 N2 37 38 37 38 0 -0.956 0.002 0.000 7.000 0.000
C4 N1 #11 C1 #1 H1 37 38 37 5 0 179.197 0.001 0.000 7.000 0.000
C5 N5 #15 C2 #2 N2 63 39 63 38 0 179.103 0.001 0.000 4.000 0.000
C5 N5 #15 C6 #6 C7 63 39 1 2 0 -93.092 0.000 0.000 0.000 0.000
C5 N5 #15 C6 #6 O1 63 39 1 6 0 23.686 0.000 0.000 0.000 0.000
C5 N5 #15 C6 #6 H5 63 39 1 5 0 141.871 -0.080 0.000 0.000 -0.113
C6 C7 #7 C8 #8 C9 1 2 2 1 5 0.112 0.000 0.000 12.000 0.000
C6 C7 #7 C8 #8 H7 1 2 2 5 0 178.204 0.012 0.000 12.000 0.000
C6 N5 #15 C2 #2 N2 1 39 63 38 0 -0.267 0.000 0.000 4.000 0.000
C6 N5 #15 C5 #5 N4 1 39 63 66 0 179.351 0.001 0.000 4.000 0.000
C6 N5 #15 C5 #5 H4 1 39 63 5 0 -0.694 0.001 0.000 4.000 0.000
C6 O1 #16 C9 #9 C8 1 6 1 2 5 10.386 0.365 0.000 -0.200 0.400
C6 O1 #16 C9 #9 C10 1 6 1 1 0 132.782 0.971 -0.681 0.755 0.755
C6 O1 #16 C9 #9 H8 1 6 1 5 0 -108.114 1.001 0.571 0.319 0.570
C7 C6 #6 O1 #16 C9 2 1 6 1 5 -10.292 0.365 0.000 -0.200 0.400
C7 C8 #8 C9 #9 C10 2 2 1 1 0 -125.070 -0.541 -0.494 0.274 -0.630
C7 C8 #8 C9 #9 O1 2 2 1 6 5 -6.507 -0.631 0.000 0.000 -0.650
C7 C8 #8 C9 #9 H8 2 2 1 5 0 109.338 -0.692 0.501 -0.410 -0.535
C8 C7 #7 C6 #6 N5 2 2 1 39 0 125.717 -0.636 0.000 0.000 -0.650
C8 C7 #7 C6 #6 O1 2 2 1 6 5 6.336 -0.632 0.000 0.000 -0.650
C8 C7 #7 C6 #6 H5 2 2 1 5 0 -111.190 -0.704 0.501 -0.410 -0.535
C8 C9 #9 C10 #10 O2 2 1 1 6 0 179.473 0.000 0.000 0.000 0.300
C8 C9 #9 C10 #10 H9 2 1 1 5 0 60.624 -0.073 0.321 -0.411 0.144
C8 C9 #9 C10 #10 H10 2 1 1 5 0 -60.746 -0.074 0.321 -0.411 0.144
C9 C8 #8 C7 #7 H6 1 2 2 5 0 -178.174 0.012 0.000 12.000 0.000
C9 C10 #10 O2 #17 H11 1 1 6 21 0 -48.681 0.173 0.000 0.270 0.237
C9 O1 #16 C6 #6 N5 1 6 1 39 0 -131.799 0.182 0.000 0.000 0.200
C9 O1 #16 C6 #6 H5 1 6 1 5 0 109.818 1.001 0.571 0.319 0.570
C10 C9 #9 C8 #8 H7 1 1 2 5 0 56.816 0.061 0.075 0.000 0.358
N1 C4 #4 C3 #3 N4 38 37 64 66 0 177.955 0.009 0.000 7.000 0.000
N1 C4 #4 N3 #13 H2 38 37 40 28 0 -21.923 0.558 0.000 4.000 0.000
N1 C4 #4 N3 #13 H3 38 37 40 28 0 -158.942 0.516 0.000 4.000 0.000
N2 C2 #2 C3 #3 N4 38 63 64 66 0 -178.778 0.003 0.000 7.000 0.000
N3 C4 #4 C3 #3 N4 40 37 64 66 0 -0.971 0.002 0.000 7.000 0.000
N4 C3 #3 C2 #2 N5 66 64 63 39 0 0.827 0.001 0.000 7.000 0.000
N5 C6 #6 C7 #7 H6 39 1 2 5 0 -55.959 0.000 0.000 0.000 0.000
O1 C6 #6 C7 #7 H6 6 1 2 5 0 -175.339 0.007 0.000 0.136 0.396
O1 C9 #9 C8 #8 H7 6 1 2 5 0 175.379 0.007 0.000 0.136 0.396
O1 C9 #9 C10 #10 O2 6 1 1 6 0 62.562 1.403 0.408 1.397 0.961
O1 C9 #9 C10 #10 H9 6 1 1 5 0 -56.287 0.236 -0.654 1.072 0.279
O1 C9 #9 C10 #10 H10 6 1 1 5 0 -177.657 0.003 -0.654 1.072 0.279
O2 C10 #10 C9 #9 H8 6 1 1 5 0 -54.532 0.200 -0.654 1.072 0.279
H5 C6 #6 C7 #7 H6 5 1 2 5 0 67.135 -0.550 -0.523 -0.228 0.208
H6 C7 #7 C8 #8 H7 5 2 2 5 0 -0.082 0.000 0.000 12.000 0.000
H7 C8 #8 C9 #9 H8 5 2 1 5 0 -68.776 -0.543 -0.523 -0.228 0.208
H8 C9 #9 C10 #10 H9 5 1 1 5 0 -173.382 -0.008 0.284 -1.386 0.314
H8 C9 #9 C10 #10 H10 5 1 1 5 0 65.248 -0.936 0.284 -1.386 0.314
H9 C10 #10 O2 #17 H11 5 1 6 21 0 72.632 0.172 0.596 -0.276 0.346
H10 C10 #10 O2 #17 H11 5 1 6 21 0 -170.362 0.018 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 2.2411
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.565 17.616 42.550 -24.934 4.796 3.154
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #3 C1 #1 2.666 6.139 8.637 -2.498 9.794 4.193 0.068
C5 #5 C1 #1 4.364 -0.064 0.040 -0.104 1.291 4.193 0.068
C5 #5 C4 #4 3.527 0.142 0.560 -0.418 1.042 4.193 0.068
C6 #6 C1 #1 4.343 -0.058 0.029 -0.088 23.940 4.075 0.067
C6 #6 C3 #3 3.595 0.014 0.315 -0.301 10.461 4.075 0.067
C7 #7 C2 #2 3.291 0.551 1.204 -0.652 -2.264 4.193 0.068
C7 #7 C3 #3 4.369 -0.064 0.040 -0.104 -4.921 4.193 0.068
C7 #7 C5 #5 3.379 0.354 0.904 -0.550 -0.764 4.193 0.068
C8 #8 C2 #2 4.476 -0.059 0.029 -0.088 -2.229 4.193 0.068
C8 #8 C5 #5 4.035 -0.064 0.111 -0.174 -0.855 4.193 0.068
C9 #9 C5 #5 3.868 -0.058 0.128 -0.187 1.294 4.075 0.067
C10 #10 C5 #5 4.158 -0.065 0.051 -0.117 0.806 4.075 0.067
C10 #10 C6 #6 3.523 -0.009 0.271 -0.280 13.149 3.938 0.068
C10 #10 C7 #7 3.479 0.090 0.462 -0.372 -5.695 4.075 0.067
N1 #11 C2 #2 2.672 3.692 5.439 -1.747 -5.979 3.995 0.065
N1 #11 C5 #5 4.444 -0.049 0.016 -0.065 -1.672 3.995 0.065
N2 #12 C4 #4 2.836 1.983 3.180 -1.197 -20.063 3.995 0.065
N2 #12 C5 #5 3.519 0.016 0.315 -0.299 -1.444 3.995 0.065
N2 #12 C6 #6 3.024 0.538 1.190 -0.652 -30.955 3.843 0.069
N2 #12 C7 #7 3.607 -0.021 0.234 -0.254 14.836 3.995 0.065
N3 #13 C1 #1 3.585 0.010 0.313 -0.303 -28.985 4.055 0.068
N3 #13 C2 #2 3.678 -0.027 0.230 -0.257 -6.338 4.055 0.068
N3 #13 C5 #5 4.332 -0.059 0.029 -0.088 -2.490 4.055 0.068
N3 #13 N2 #12 4.223 -0.054 0.019 -0.074 39.654 3.816 0.072
N4 #14 C1 #1 4.022 -0.062 0.051 -0.113 -21.666 3.955 0.063
N4 #14 C6 #6 3.630 -0.062 0.118 -0.180 -25.775 3.795 0.067
N4 #14 C7 #7 4.423 -0.046 0.015 -0.060 12.094 3.955 0.063
N4 #14 N1 #11 3.711 -0.071 0.065 -0.136 23.212 3.680 0.072
N4 #14 N2 #12 3.578 -0.070 0.103 -0.172 22.003 3.680 0.072
N4 #14 N3 #13 3.103 0.240 0.736 -0.496 40.192 3.767 0.070
N5 #15 C1 #1 3.545 0.055 0.408 -0.352 1.550 4.095 0.069
N5 #15 C4 #4 3.500 0.090 0.472 -0.382 1.369 4.095 0.069
N5 #15 C8 #8 3.407 0.189 0.644 -0.456 -0.988 4.095 0.069
N5 #15 C9 #9 3.463 0.033 0.368 -0.335 1.411 3.961 0.070
N5 #15 C10 #10 4.246 -0.060 0.028 -0.089 1.030 3.961 0.070
N5 #15 N1 #11 4.018 -0.067 0.043 -0.110 -2.409 3.869 0.071
O1 #16 C2 #2 3.652 -0.044 0.161 -0.204 -3.971 3.936 0.063
O1 #16 C3 #3 4.482 -0.042 0.011 -0.053 -9.323 3.936 0.063
O1 #16 C5 #5 2.831 1.634 2.689 -1.055 -1.767 3.936 0.063
O1 #16 N4 #14 4.113 -0.048 0.012 -0.061 25.250 3.590 0.074
O2 #17 C6 #6 4.235 -0.048 0.015 -0.063 -35.505 3.771 0.068
O2 #17 C8 #8 3.767 -0.058 0.109 -0.167 12.789 3.936 0.063
O2 #17 O1 #16 2.851 0.441 1.083 -0.642 32.691 3.558 0.076
H1 #18 C2 #2 3.206 0.045 0.192 -0.147 1.209 3.793 0.025
H1 #18 C3 #3 3.752 -0.025 0.028 -0.053 2.977 3.793 0.025
H1 #18 C4 #4 3.283 0.020 0.146 -0.126 4.596 3.793 0.025
H2 #19 C3 #3 3.278 -0.030 0.050 -0.080 6.801 3.403 0.031
H2 #19 N1 #11 2.460 -0.017 0.027 -0.044 -24.609 2.540 0.018
H3 #20 C3 #3 2.600 0.380 0.739 -0.358 8.542 3.403 0.031
H4 #21 C2 #2 3.242 0.032 0.169 -0.137 1.196 3.793 0.025
H4 #21 C3 #3 3.191 0.051 0.202 -0.151 2.619 3.793 0.025
H4 #21 C6 #6 2.850 0.198 0.454 -0.255 8.681 3.599 0.028
H4 #21 C7 #7 3.591 -0.021 0.049 -0.070 -3.943 3.793 0.025
H4 #21 C8 #8 3.884 -0.024 0.018 -0.042 -3.649 3.793 0.025
H4 #21 C9 #9 3.460 -0.026 0.046 -0.073 5.935 3.599 0.028
H4 #21 C10 #10 3.391 -0.023 0.060 -0.083 4.054 3.599 0.028
H4 #21 O1 #16 2.611 0.285 0.624 -0.339 -10.484 3.325 0.035
H5 #22 C2 #2 2.683 0.775 1.235 -0.460 0.000 3.793 0.025
H5 #22 C3 #3 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025
H5 #22 C5 #5 3.313 0.012 0.131 -0.119 0.000 3.793 0.025
H5 #22 C8 #8 3.014 0.163 0.382 -0.218 0.000 3.793 0.025
H5 #22 C9 #9 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H5 #22 N2 #12 2.783 0.163 0.421 -0.258 0.000 3.450 0.032
H6 #23 C2 #2 3.316 0.011 0.129 -0.118 1.560 3.793 0.025
H6 #23 C5 #5 3.877 -0.024 0.019 -0.043 0.463 3.793 0.025
H6 #23 C9 #9 3.356 -0.021 0.068 -0.089 4.587 3.599 0.028
H6 #23 N2 #12 3.365 -0.031 0.044 -0.075 -8.270 3.450 0.032
H6 #23 N5 #15 2.879 0.198 0.454 -0.256 0.607 3.633 0.028
H6 #23 O1 #16 3.369 -0.035 0.030 -0.065 -6.118 3.325 0.035
H6 #23 H5 #22 2.720 -0.012 0.065 -0.077 0.000 2.970 0.022
H7 #24 C6 #6 3.362 -0.021 0.066 -0.088 7.378 3.599 0.028
H7 #24 C10 #10 2.967 0.094 0.290 -0.197 3.467 3.599 0.028
H7 #24 O1 #16 3.377 -0.035 0.029 -0.064 -6.105 3.325 0.035
H7 #24 H6 #23 2.593 0.011 0.115 -0.104 2.120 2.970 0.022
H8 #25 C6 #6 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H8 #25 C7 #7 2.984 0.192 0.425 -0.233 0.000 3.793 0.025
H8 #25 O2 #17 2.652 0.220 0.526 -0.306 0.000 3.325 0.035
H8 #25 H7 #24 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022
H9 #26 C5 #5 3.539 -0.018 0.059 -0.077 0.000 3.793 0.025
H9 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028
H9 #26 C7 #7 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025
H9 #26 C8 #8 2.821 0.427 0.762 -0.334 0.000 3.793 0.025
H9 #26 N5 #15 3.907 -0.024 0.011 -0.035 0.000 3.633 0.028
H9 #26 O1 #16 2.658 0.212 0.514 -0.302 0.000 3.325 0.035
H9 #26 H4 #21 2.679 -0.006 0.078 -0.085 0.000 2.970 0.022
H9 #26 H8 #25 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #27 C7 #7 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025
H10 #27 C8 #8 2.819 0.430 0.765 -0.335 0.000 3.793 0.025
H10 #27 O1 #16 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035
H10 #27 H7 #24 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022
H10 #27 H8 #25 2.560 0.021 0.134 -0.113 0.000 2.970 0.022
H11 #28 C9 #9 2.475 0.467 0.874 -0.407 16.501 3.276 0.033
H11 #28 O1 #16 2.367 -0.018 0.032 -0.050 -30.774 2.469 0.019
H11 #28 H8 #25 2.742 -0.021 0.027 -0.048 0.000 2.792 0.021
H11 #28 H9 #26 2.343 0.047 0.179 -0.132 0.000 2.792 0.021
H11 #28 H10 #27 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DICKIJ
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 64
C13 #13 63 C14 #14 1 N15 #15 81 C16 #16 80
N17 #17 81 C18 #18 78 C19 #19 78 H2 #20 5
H3 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H141 #27 5 H142 #28 5
H16 #29 5 H17 #30 36 H18 #31 5 H19 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C5B
C13 #13 C5A C14 #14 CR N15 #15 NIM+ C16 #16 CIM+
N17 #17 NIM+ C18 #18 C5 C19 #19 C5 H2 #20 HC
H3 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H141 #27 HC H142 #28 HC
H16 #29 HC H17 #30 HIM+ H18 #31 HC H19 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 -0.110 C3 #3 -0.150 C4 #4 -0.143
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.040 C14 #14 0.657 N15 #15 -0.764 C16 #16 0.650
N17 #17 -0.700 C18 #18 0.200 C19 #19 0.200 H2 #20 0.150
H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H141 #27 0.000 H142 #28 0.000
H16 #29 0.150 H17 #30 0.450 H18 #31 0.150 H19 #32 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.500 C16 #16 0.000
N17 #17 0.500 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000
H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H141 #27 0.000 H142 #28 0.000
H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.01570
Bond Stretching 6.31747
Angle Bending 10.03699
Out-of-Plane Bending 0.00645
Stretch-Bend -2.34678
Bond Torsion
Rotatable Bonds 0.34781
Ring Bonds 0.05773
Total Torsion 0.40554
Nonbonded
vdW Repulsion 66.24288
vdW Attraction -35.43125
Net vdW 30.81163
Electrostatic 23.78438
RMS gradient = 1.77E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.696 1.717 -0.021 0.121 3.589
S1 #1 C13 #13 44 63 0 1.736 1.717 0.019 0.085 3.589
C2 #2 C3 #3 63 64 0 1.373 1.377 -0.004 0.010 7.118
C2 #2 H2 #20 63 5 0 1.083 1.080 0.003 0.003 5.531
C3 #3 C12 #12 64 64 0 1.443 1.418 0.025 0.189 4.313
C3 #3 H3 #21 64 5 0 1.083 1.080 0.003 0.003 5.506
C4 #4 C5 #5 37 37 0 1.412 1.374 0.038 0.540 5.573
C4 #4 C12 #12 37 64 0 1.426 1.379 0.047 0.896 6.161
C4 #4 C14 #14 37 1 0 1.511 1.486 0.025 0.213 4.957
C5 #5 C11 #11 37 37 0 1.394 1.374 0.020 0.149 5.573
C5 #5 H5 #22 37 5 0 1.091 1.084 0.007 0.016 5.306
C6 #6 C7 #7 37 37 0 1.396 1.374 0.022 0.185 5.573
C6 #6 C11 #11 37 37 0 1.404 1.374 0.030 0.350 5.573
C6 #6 H6 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 37 0 1.391 1.374 0.017 0.112 5.573
C7 #7 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306
C8 #8 C9 #9 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #9 C10 #10 37 37 0 1.413 1.374 0.039 0.576 5.573
C9 #9 H9 #26 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #10 C11 #11 37 37 0 1.411 1.374 0.037 0.514 5.573
C10 #10 C13 #13 37 63 0 1.432 1.372 0.060 1.408 6.095
C12 #12 C13 #13 64 63 0 1.404 1.377 0.027 0.357 7.118
C14 #14 N15 #15 1 81 0 1.469 1.441 0.028 0.233 4.512
C14 #14 H141 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 H142 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
N15 #15 C16 #16 81 80 0 1.344 1.335 0.009 0.047 8.237
N15 #15 C19 #19 81 78 0 1.390 1.381 0.009 0.028 5.046
C16 #16 N17 #17 80 81 0 1.337 1.335 0.002 0.001 8.237
C16 #16 H16 #29 80 5 0 1.085 1.076 0.009 0.029 5.633
N17 #17 C18 #18 81 78 0 1.374 1.381 -0.007 0.019 5.046
N17 #17 H17 #30 81 36 0 1.018 1.016 0.002 0.001 6.980
C18 #18 C19 #19 78 78 0 1.366 1.374 -0.008 0.023 5.573
C18 #18 H18 #31 78 5 0 1.076 1.080 -0.004 0.007 5.506
C19 #19 H19 #32 78 5 0 1.077 1.080 -0.003 0.004 5.506
TOTAL BOND STRAIN ENERGY = 6.3175
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C13 63 44 63 0 93.132 88.495 4.637 0.895 1.962
S1 C2 #2 C3 44 63 64 0 111.837 108.480 3.357 0.206 0.853
S1 C2 #2 H2 44 63 5 0 120.231 126.141 -5.910 0.313 0.393
C3 C2 #2 H2 64 63 5 0 127.931 131.721 -3.790 0.187 0.577
C2 C3 #3 C12 63 64 64 0 113.404 108.239 5.165 0.488 0.866
C2 C3 #3 H3 63 64 5 0 121.364 126.170 -4.806 0.262 0.501
C12 C3 #3 H3 64 64 5 0 125.227 127.405 -2.178 0.058 0.546
C5 C4 #4 C12 37 37 64 0 118.998 112.567 6.431 0.366 0.423
C5 C4 #4 C14 37 37 1 0 117.892 120.419 -2.527 0.114 0.803
C12 C4 #4 C14 64 37 1 0 123.089 124.073 -0.984 0.018 0.821
C4 C5 #5 C11 37 37 37 0 122.122 119.977 2.145 0.066 0.669
C4 C5 #5 H5 37 37 5 0 119.062 120.571 -1.509 0.028 0.563
C11 C5 #5 H5 37 37 5 0 118.816 120.571 -1.755 0.038 0.563
C7 C6 #6 C11 37 37 37 0 120.844 119.977 0.867 0.011 0.669
C7 C6 #6 H6 37 37 5 0 118.319 120.571 -2.252 0.064 0.563
C11 C6 #6 H6 37 37 5 0 120.836 120.571 0.265 0.001 0.563
C6 C7 #7 C8 37 37 37 0 120.071 119.977 0.094 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.089 120.571 -0.482 0.003 0.563
C8 C7 #7 H7 37 37 5 0 119.840 120.571 -0.731 0.007 0.563
C7 C8 #8 C9 37 37 37 0 120.001 119.977 0.024 0.000 0.669
C7 C8 #8 H8 37 37 5 0 120.051 120.571 -0.520 0.003 0.563
C9 C8 #8 H8 37 37 5 0 119.947 120.571 -0.624 0.005 0.563
C8 C9 #9 C10 37 37 37 0 120.584 119.977 0.607 0.005 0.669
C8 C9 #9 H9 37 37 5 0 118.093 120.571 -2.478 0.077 0.563
C10 C9 #9 H9 37 37 5 0 121.323 120.571 0.752 0.007 0.563
C9 C10 #10 C11 37 37 37 0 119.255 119.977 -0.722 0.008 0.669
C9 C10 #10 C13 37 37 63 0 122.184 111.243 10.941 1.158 0.478
C11 C10 #10 C13 37 37 63 0 118.561 111.243 7.318 0.533 0.478
C5 C11 #11 C6 37 37 37 0 120.996 119.977 1.019 0.015 0.669
C5 C11 #11 C10 37 37 37 0 119.759 119.977 -0.218 0.001 0.669
C6 C11 #11 C10 37 37 37 0 119.245 119.977 -0.732 0.008 0.669
C3 C12 #12 C4 64 64 37 0 130.178 136.087 -5.909 0.681 0.854
C3 C12 #12 C13 64 64 63 0 110.982 108.239 2.743 0.140 0.866
C4 C12 #12 C13 37 64 63 0 118.840 117.966 0.874 0.015 0.906
S1 C13 #13 C10 44 63 37 0 127.641 133.930 -6.289 0.692 0.764
S1 C13 #13 C12 44 63 64 0 110.642 108.480 2.162 0.086 0.853
C10 C13 #13 C12 37 63 64 0 121.717 122.881 -1.164 0.020 0.679
C4 C14 #14 N15 37 1 81 0 108.999 107.040 1.959 0.098 1.176
C4 C14 #14 H141 37 1 5 0 112.514 109.491 3.023 0.123 0.627
C4 C14 #14 H142 37 1 5 0 110.027 109.491 0.536 0.004 0.627
N15 C14 #14 H141 81 1 5 0 107.744 107.870 -0.126 0.000 0.721
N15 C14 #14 H142 81 1 5 0 109.780 107.870 1.910 0.057 0.721
H141 C14 #14 H142 5 1 5 0 107.726 108.836 -1.110 0.014 0.516
C14 N15 #15 C16 1 81 80 0 124.788 126.324 -1.536 0.047 0.895
C14 N15 #15 C19 1 81 78 0 125.947 126.535 -0.588 0.007 0.879
C16 N15 #15 C19 80 81 78 0 109.261 110.556 -1.295 0.036 0.957
N15 C16 #16 N17 81 80 81 0 106.951 108.609 -1.658 0.073 1.205
N15 C16 #16 H16 81 80 5 0 127.049 125.682 1.367 0.026 0.651
N17 C16 #16 H16 81 80 5 0 126.000 125.682 0.318 0.001 0.651
C16 N17 #17 C18 80 81 78 0 110.672 110.556 0.116 0.000 0.957
C16 N17 #17 H17 80 81 36 0 123.849 124.787 -0.938 0.011 0.575
C18 N17 #17 H17 78 81 36 0 125.476 124.658 0.818 0.008 0.578
N17 C18 #18 C19 81 78 78 0 106.274 105.130 1.144 0.037 1.302
N17 C18 #18 H18 81 78 5 0 119.062 109.881 9.181 0.937 0.542
C19 C18 #18 H18 78 78 5 0 134.664 128.000 6.664 0.507 0.546
N15 C19 #19 C18 81 78 78 0 106.841 105.130 1.711 0.083 1.302
N15 C19 #19 H19 81 78 5 0 119.428 109.881 9.547 1.011 0.542
C18 C19 #19 H19 78 78 5 0 133.731 128.000 5.731 0.377 0.546
TOTAL ANGLE STRAIN ENERGY = 10.0370
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C13 63 44 63 0 93.132 4.637 -0.021 -0.146 0.591
C13 S1 #1 C2 63 44 63 0 93.132 4.637 0.019 0.127 0.591
S1 C2 #2 C3 44 63 64 0 111.837 3.357 -0.021 -0.104 0.581
C3 C2 #2 S1 64 63 44 0 111.837 3.357 -0.004 -0.016 0.426
S1 C2 #2 H2 44 63 5 0 120.231 -5.910 -0.021 0.140 0.446
H2 C2 #2 S1 5 63 44 0 120.231 -5.910 0.003 0.001 -0.015
C3 C2 #2 H2 64 63 5 0 127.931 -3.790 -0.004 0.015 0.370
H2 C2 #2 C3 5 63 64 0 127.931 -3.790 0.003 -0.001 0.055
C2 C3 #3 C12 63 64 64 0 113.404 5.165 -0.004 -0.012 0.206
C12 C3 #3 C2 64 64 63 0 113.404 5.165 0.025 0.010 0.030
C2 C3 #3 H3 63 64 5 0 121.364 -4.806 -0.004 0.018 0.345
H3 C3 #3 C2 5 64 63 0 121.364 -4.806 0.003 -0.003 0.086
C12 C3 #3 H3 64 64 5 0 125.227 -2.178 0.025 -0.051 0.369
H3 C3 #3 C12 5 64 64 0 125.227 -2.178 0.003 -0.001 0.085
C5 C4 #4 C12 37 37 64 0 118.998 6.431 0.038 -0.141 -0.229
C12 C4 #4 C5 64 37 37 0 118.998 6.431 0.047 -0.174 -0.229
C5 C4 #4 C14 37 37 1 0 117.892 -2.527 0.038 -0.075 0.311
C14 C4 #4 C5 1 37 37 0 117.892 -2.527 0.025 -0.077 0.485
C12 C4 #4 C14 64 37 1 0 123.089 -0.984 0.047 -0.035 0.300
C14 C4 #4 C12 1 37 64 0 123.089 -0.984 0.025 -0.019 0.300
C4 C5 #5 C11 37 37 37 0 122.122 2.145 0.038 -0.084 -0.411
C11 C5 #5 C4 37 37 37 0 122.122 2.145 0.020 -0.044 -0.411
C4 C5 #5 H5 37 37 5 0 119.062 -1.509 0.038 -0.036 0.250
H5 C5 #5 C4 5 37 37 0 119.062 -1.509 0.007 -0.007 0.279
C11 C5 #5 H5 37 37 5 0 118.816 -1.755 0.020 -0.022 0.250
H5 C5 #5 C11 5 37 37 0 118.816 -1.755 0.007 -0.008 0.279
C7 C6 #6 C11 37 37 37 0 120.844 0.867 0.022 -0.020 -0.411
C11 C6 #6 C7 37 37 37 0 120.844 0.867 0.030 -0.027 -0.411
C7 C6 #6 H6 37 37 5 0 118.319 -2.252 0.022 -0.031 0.250
H6 C6 #6 C7 5 37 37 0 118.319 -2.252 0.004 -0.006 0.279
C11 C6 #6 H6 37 37 5 0 120.836 0.265 0.030 0.005 0.250
H6 C6 #6 C11 5 37 37 0 120.836 0.265 0.004 0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.071 0.094 0.022 -0.002 -0.411
C8 C7 #7 C6 37 37 37 0 120.071 0.094 0.017 -0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.089 -0.482 0.022 -0.007 0.250
H7 C7 #7 C6 5 37 37 0 120.089 -0.482 0.004 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 119.840 -0.731 0.017 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 119.840 -0.731 0.004 -0.002 0.279
C7 C8 #8 C9 37 37 37 0 120.001 0.024 0.017 0.000 -0.411
C9 C8 #8 C7 37 37 37 0 120.001 0.024 0.021 -0.001 -0.411
C7 C8 #8 H8 37 37 5 0 120.051 -0.520 0.017 -0.006 0.250
H8 C8 #8 C7 5 37 37 0 120.051 -0.520 0.004 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.947 -0.624 0.021 -0.008 0.250
H8 C8 #8 C9 5 37 37 0 119.947 -0.624 0.004 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 120.584 0.607 0.021 -0.013 -0.411
C10 C9 #9 C8 37 37 37 0 120.584 0.607 0.039 -0.025 -0.411
C8 C9 #9 H9 37 37 5 0 118.093 -2.478 0.021 -0.033 0.250
H9 C9 #9 C8 5 37 37 0 118.093 -2.478 0.004 -0.006 0.279
C10 C9 #9 H9 37 37 5 0 121.323 0.752 0.039 0.019 0.250
H9 C9 #9 C10 5 37 37 0 121.323 0.752 0.004 0.002 0.279
C9 C10 #10 C11 37 37 37 0 119.255 -0.722 0.039 0.029 -0.411
C11 C10 #10 C9 37 37 37 0 119.255 -0.722 0.037 0.028 -0.411
C9 C10 #10 C13 37 37 63 0 122.184 10.941 0.039 -0.187 -0.173
C13 C10 #10 C9 63 37 37 0 122.184 10.941 0.060 -0.355 -0.215
C11 C10 #10 C13 37 37 63 0 118.561 7.318 0.037 -0.118 -0.173
C13 C10 #10 C11 63 37 37 0 118.561 7.318 0.060 -0.238 -0.215
C5 C11 #11 C6 37 37 37 0 120.996 1.019 0.020 -0.021 -0.411
C6 C11 #11 C5 37 37 37 0 120.996 1.019 0.030 -0.032 -0.411
C5 C11 #11 C10 37 37 37 0 119.759 -0.218 0.020 0.004 -0.411
C10 C11 #11 C5 37 37 37 0 119.759 -0.218 0.037 0.008 -0.411
C6 C11 #11 C10 37 37 37 0 119.245 -0.732 0.030 0.023 -0.411
C10 C11 #11 C6 37 37 37 0 119.245 -0.732 0.037 0.028 -0.411
C3 C12 #12 C4 64 64 37 0 130.178 -5.909 0.025 -0.142 0.377
C4 C12 #12 C3 37 64 64 0 130.178 -5.909 0.047 -0.194 0.277
C3 C12 #12 C13 64 64 63 0 110.982 2.743 0.025 0.005 0.030
C13 C12 #12 C3 63 64 64 0 110.982 2.743 0.027 0.039 0.206
C4 C12 #12 C13 37 64 63 0 118.840 0.874 0.047 0.006 0.059
C13 C12 #12 C4 63 64 37 0 118.840 0.874 0.027 0.018 0.299
S1 C13 #13 C10 44 63 37 0 127.641 -6.289 0.019 -0.146 0.500
C10 C13 #13 S1 37 63 44 0 127.641 -6.289 0.060 -0.285 0.300
S1 C13 #13 C12 44 63 64 0 110.642 2.162 0.019 0.058 0.581
C12 C13 #13 S1 64 63 44 0 110.642 2.162 0.027 0.063 0.426
C10 C13 #13 C12 37 63 64 0 121.717 -1.164 0.060 0.008 -0.045
C12 C13 #13 C10 64 63 37 0 121.717 -1.164 0.027 -0.039 0.497
C4 C14 #14 N15 37 1 81 0 108.999 1.959 0.025 0.037 0.300
N15 C14 #14 C4 81 1 37 0 108.999 1.959 0.028 0.041 0.300
C4 C14 #14 H141 37 1 5 0 112.514 3.023 0.025 0.055 0.287
H141 C14 #14 C4 5 1 37 0 112.514 3.023 0.001 0.000 0.074
C4 C14 #14 H142 37 1 5 0 110.027 0.536 0.025 0.010 0.287
H142 C14 #14 C4 5 1 37 0 110.027 0.536 0.003 0.000 0.074
N15 C14 #14 H141 81 1 5 0 107.744 -0.126 0.028 -0.003 0.300
H141 C14 #14 N15 5 1 81 0 107.744 -0.126 0.001 0.000 0.100
N15 C14 #14 H142 81 1 5 0 109.780 1.910 0.028 0.040 0.300
H142 C14 #14 N15 5 1 81 0 109.780 1.910 0.003 0.001 0.100
H141 C14 #14 H142 5 1 5 0 107.726 -1.110 0.001 0.000 0.115
H142 C14 #14 H141 5 1 5 0 107.726 -1.110 0.003 -0.001 0.115
C14 N15 #15 C16 1 81 80 0 124.788 -1.536 0.028 -0.032 0.300
C16 N15 #15 C14 80 81 1 0 124.788 -1.536 0.009 -0.010 0.300
C14 N15 #15 C19 1 81 78 0 125.947 -0.588 0.028 -0.012 0.300
C19 N15 #15 C14 78 81 1 0 125.947 -0.588 0.009 -0.004 0.300
C16 N15 #15 C19 80 81 78 0 109.261 -1.295 0.009 -0.012 0.419
C19 N15 #15 C16 78 81 80 0 109.261 -1.295 0.009 -0.010 0.366
N15 C16 #16 N17 81 80 81 0 106.951 -1.658 0.009 -0.027 0.732
N17 C16 #16 N15 81 80 81 0 106.951 -1.658 0.002 -0.005 0.732
N15 C16 #16 H16 81 80 5 0 127.049 1.367 0.009 0.021 0.691
H16 C16 #16 N15 5 80 81 0 127.049 1.367 0.009 -0.003 -0.101
N17 C16 #16 H16 81 80 5 0 126.000 0.318 0.002 0.001 0.691
H16 C16 #16 N17 5 80 81 0 126.000 0.318 0.009 -0.001 -0.101
C16 N17 #17 C18 80 81 78 0 110.672 0.116 0.002 0.000 0.419
C18 N17 #17 C16 78 81 80 0 110.672 0.116 -0.007 -0.001 0.366
C16 N17 #17 H17 80 81 36 0 123.849 -0.938 0.002 -0.002 0.422
H17 N17 #17 C16 36 81 80 0 123.849 -0.938 0.002 0.000 0.018
C18 N17 #17 H17 78 81 36 0 125.476 0.818 -0.007 -0.005 0.368
H17 N17 #17 C18 36 81 78 0 125.476 0.818 0.002 0.000 0.021
N17 C18 #18 C19 81 78 78 0 106.274 1.144 -0.007 -0.007 0.314
C19 C18 #18 N17 78 78 81 0 106.274 1.144 -0.008 0.009 -0.398
N17 C18 #18 H18 81 78 5 0 119.062 9.181 -0.007 -0.042 0.250
H18 C18 #18 N17 5 78 81 0 119.062 9.181 -0.004 -0.008 0.083
C19 C18 #18 H18 78 78 5 0 134.664 6.664 -0.008 -0.032 0.250
H18 C18 #18 C19 5 78 78 0 134.664 6.664 -0.004 -0.019 0.279
N15 C19 #19 C18 81 78 78 0 106.841 1.711 0.009 0.012 0.314
C18 C19 #19 N15 78 78 81 0 106.841 1.711 -0.008 0.013 -0.398
N15 C19 #19 H19 81 78 5 0 119.428 9.547 0.009 0.053 0.250
H19 C19 #19 N15 5 78 81 0 119.428 9.547 -0.003 -0.006 0.083
C18 C19 #19 H19 78 78 5 0 133.731 5.731 -0.008 -0.027 0.250
H19 C19 #19 C18 5 78 78 0 133.731 5.731 -0.003 -0.012 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.3468
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 C3 H2 #20 44 63 64 5 0.278 0.000 0.014
S1 C2 H2 C3 #3 44 63 5 64 -0.299 0.000 0.014
C3 C2 H2 S1 #1 64 63 5 44 0.328 0.000 0.014
C2 C3 C12 H3 #21 63 64 64 5 0.697 0.000 0.006
C2 C3 H3 C12 #12 63 64 5 64 -0.750 0.000 0.006
C12 C3 H3 C2 #2 64 64 5 63 0.783 0.000 0.006
C5 C4 C12 C14 #14 37 37 64 1 1.415 0.002 0.035
C5 C4 C14 C12 #12 37 37 1 64 -1.400 0.002 0.035
C12 C4 C14 C5 #5 64 37 1 37 1.477 0.002 0.035
C4 C5 C11 H5 #22 37 37 37 5 -0.102 0.000 0.015
C4 C5 H5 C11 #11 37 37 5 37 0.099 0.000 0.015
C11 C5 H5 C4 #4 37 37 5 37 -0.099 0.000 0.015
C7 C6 C11 H6 #23 37 37 37 5 -0.257 0.000 0.015
C7 C6 H6 C11 #11 37 37 5 37 0.251 0.000 0.015
C11 C6 H6 C7 #7 37 37 5 37 -0.257 0.000 0.015
C6 C7 C8 H7 #24 37 37 37 5 0.237 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 -0.238 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.237 0.000 0.015
C7 C8 C9 H8 #25 37 37 37 5 0.256 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 -0.256 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.256 0.000 0.015
C8 C9 C10 H9 #26 37 37 37 5 0.256 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 -0.250 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.258 0.000 0.015
C9 C10 C11 C13 #13 37 37 37 63 0.064 0.000 0.035
C9 C10 C13 C11 #11 37 37 63 37 -0.066 0.000 0.035
C11 C10 C13 C9 #9 37 37 63 37 0.064 0.000 0.035
C5 C11 C6 C10 #10 37 37 37 37 0.105 0.000 0.035
C5 C11 C10 C6 #6 37 37 37 37 -0.103 0.000 0.035
C6 C11 C10 C5 #5 37 37 37 37 0.103 0.000 0.035
C3 C12 C4 C13 #13 64 64 37 63 0.234 0.000 -0.011
C3 C12 C13 C4 #4 64 64 63 37 -0.191 0.000 -0.011
C4 C12 C13 C3 #3 37 64 63 64 0.204 0.000 -0.011
S1 C13 C10 C12 #12 44 63 37 64 -0.206 0.000 0.050
S1 C13 C12 C10 #10 44 63 64 37 0.174 0.000 0.050
C10 C13 C12 S1 #1 37 63 64 44 -0.191 0.000 0.050
C14 N15 C16 C19 #19 1 81 80 78 -0.655 0.000 0.025
C14 N15 C19 C16 #16 1 81 78 80 0.665 0.000 0.025
C16 N15 C19 C14 #14 80 81 78 1 -0.570 0.000 0.025
N15 C16 N17 H16 #29 81 80 81 5 -0.121 0.000 0.057
N15 C16 H16 N17 #17 81 80 5 81 0.145 0.000 0.057
N17 C16 H16 N15 #15 81 80 5 81 -0.143 0.000 0.057
C16 N17 C18 H17 #30 80 81 78 36 -0.449 0.000 0.016
C16 N17 H17 C18 #18 80 81 36 78 0.506 0.000 0.016
C18 N17 H17 C16 #16 78 81 36 80 -0.516 0.000 0.016
N17 C18 C19 H18 #31 81 78 78 5 0.000 0.000 0.046
N17 C18 H18 C19 #19 81 78 5 78 -0.060 0.000 0.046
C19 C18 H18 N17 #17 78 78 5 81 0.073 0.000 0.046
N15 C19 C18 H19 #32 81 78 78 5 0.127 0.000 0.046
N15 C19 H19 C18 #18 81 78 5 78 -0.139 0.000 0.046
C18 C19 H19 N15 #15 78 78 5 81 0.168 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0065
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 C3 #3 C12 44 63 64 64 0 -0.227 0.000 0.000 7.000 0.000
S1 C2 #2 C3 #3 H3 44 63 64 5 0 -179.410 0.001 0.000 7.000 0.000
S1 C13 #13 C10 #10 C9 44 63 37 37 0 -0.295 0.000 0.000 7.000 0.000
S1 C13 #13 C10 #10 C11 44 63 37 37 0 179.780 0.000 0.000 7.000 0.000
S1 C13 #13 C12 #12 C3 44 63 64 64 0 0.449 0.000 0.000 7.000 0.000
S1 C13 #13 C12 #12 C4 44 63 64 37 0 -179.333 0.001 0.000 7.000 0.000
C2 S1 #1 C13 #13 C10 63 44 63 37 0 179.720 0.000 0.000 7.000 0.000
C2 S1 #1 C13 #13 C12 63 44 63 64 0 -0.500 0.001 0.000 7.000 0.000
C2 C3 #3 C12 #12 C4 63 64 64 37 0 179.599 0.000 0.000 7.000 0.000
C2 C3 #3 C12 #12 C13 63 64 64 63 0 -0.151 0.000 0.000 7.000 0.000
C3 C2 #2 S1 #1 C13 64 63 44 63 0 0.416 0.000 0.000 7.000 0.000
C3 C12 #12 C4 #4 C5 64 64 37 37 0 179.589 0.000 0.000 7.000 0.000
C3 C12 #12 C4 #4 C14 64 64 37 1 0 -2.100 0.009 0.000 7.000 0.000
C3 C12 #12 C13 #13 C10 64 64 63 37 0 -179.755 0.000 0.000 7.000 0.000
C4 C5 #5 C11 #11 C6 37 37 37 37 0 179.942 0.000 0.000 7.000 0.000
C4 C5 #5 C11 #11 C10 37 37 37 37 0 0.063 0.000 0.000 7.000 0.000
C4 C12 #12 C3 #3 H3 37 64 64 5 0 -1.255 0.003 0.000 7.000 0.000
C4 C12 #12 C13 #13 C10 37 64 63 37 0 0.463 0.000 0.000 7.000 0.000
C4 C14 #14 N15 #15 C16 37 1 81 80 0 49.876 0.000 0.000 0.000 0.000
C4 C14 #14 N15 #15 C19 37 1 81 78 0 -130.934 0.000 0.000 0.000 0.000
C5 C4 #4 C12 #12 C13 37 37 64 63 0 -0.677 0.001 0.000 7.000 0.000
C5 C4 #4 C14 #14 N15 37 37 1 81 0 69.905 0.013 0.000 0.000 0.200
C5 C4 #4 C14 #14 H141 37 37 1 5 0 -170.647 0.012 0.000 -0.420 0.391
C5 C4 #4 C14 #14 H142 37 37 1 5 0 -50.522 -0.227 0.000 -0.420 0.391
C5 C11 #11 C6 #6 C7 37 37 37 37 0 -179.790 0.000 0.000 7.000 0.000
C5 C11 #11 C6 #6 H6 37 37 37 5 0 0.509 0.001 0.000 7.000 0.000
C5 C11 #11 C10 #10 C9 37 37 37 37 0 179.785 0.000 0.000 7.000 0.000
C5 C11 #11 C10 #10 C13 37 37 37 63 0 -0.288 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.046 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.750 0.000 0.000 7.000 0.000
C6 C11 #11 C5 #5 H5 37 37 37 5 0 0.059 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 -0.097 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C13 37 37 37 63 0 179.831 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 C10 37 37 37 37 0 0.090 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.038 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.672 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.690 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.034 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C13 37 37 37 63 0 -179.890 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 179.680 0.000 0.000 7.000 0.000
C9 C10 #10 C13 #13 C12 37 37 63 64 0 179.947 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 179.742 0.000 0.000 7.000 0.000
C10 C11 #11 C5 #5 H5 37 37 37 5 0 -179.820 0.000 0.000 7.000 0.000
C10 C11 #11 C6 #6 H6 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000
C11 C5 #5 C4 #4 C12 37 37 37 64 0 0.428 0.000 0.000 7.000 0.000
C11 C5 #5 C4 #4 C14 37 37 37 1 0 -177.971 0.009 0.000 7.000 0.000
C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.744 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 179.734 0.000 0.000 7.000 0.000
C11 C10 #10 C13 #13 C12 37 37 63 64 0 0.022 0.000 0.000 7.000 0.000
C12 C3 #3 C2 #2 H2 64 64 63 5 0 179.420 0.001 0.000 7.000 0.000
C12 C4 #4 C5 #5 H5 64 37 37 5 0 -179.689 0.000 0.000 7.000 0.000
C12 C4 #4 C14 #14 N15 64 37 1 81 0 -108.423 0.182 0.000 0.000 0.200
C12 C4 #4 C14 #14 H141 64 37 1 5 0 11.024 0.184 0.000 0.000 0.200
C12 C4 #4 C14 #14 H142 64 37 1 5 0 131.149 0.183 0.000 0.000 0.200
C13 S1 #1 C2 #2 H2 63 44 63 5 0 -179.261 0.001 0.000 7.000 0.000
C13 C10 #10 C9 #9 H9 63 37 37 5 0 -0.190 0.000 0.000 7.000 0.000
C13 C12 #12 C3 #3 H3 63 64 64 5 0 178.995 0.002 0.000 7.000 0.000
C13 C12 #12 C4 #4 C14 63 64 37 1 0 177.634 0.012 0.000 7.000 0.000
C14 C4 #4 C5 #5 H5 1 37 37 5 0 1.912 0.008 0.000 7.000 0.000
C14 N15 #15 C16 #16 N17 1 81 80 81 0 179.617 0.000 0.000 4.000 0.000
C14 N15 #15 C16 #16 H16 1 81 80 5 0 -0.534 0.000 0.000 4.000 0.000
C14 N15 #15 C19 #19 C18 1 81 78 78 0 -179.698 0.000 0.000 4.000 0.000
C14 N15 #15 C19 #19 H19 1 81 78 5 0 0.447 0.000 0.000 4.000 0.000
N15 C16 #16 N17 #17 C18 81 80 81 78 0 -0.104 0.000 0.000 4.000 0.000
N15 C16 #16 N17 #17 H17 81 80 81 36 0 179.355 0.001 0.000 4.000 0.000
N15 C19 #19 C18 #18 N17 81 78 78 81 0 0.325 0.000 0.000 7.000 0.000
N15 C19 #19 C18 #18 H18 81 78 78 5 0 -179.751 0.000 0.000 7.000 0.000
C16 N15 #15 C14 #14 H141 80 81 1 5 0 -72.493 0.000 0.000 0.000 0.000
C16 N15 #15 C14 #14 H142 80 81 1 5 0 170.455 0.000 0.000 0.000 0.000
C16 N15 #15 C19 #19 C18 80 81 78 78 0 -0.402 0.000 0.000 4.000 0.000
C16 N15 #15 C19 #19 H19 80 81 78 5 0 179.743 0.000 0.000 4.000 0.000
C16 N17 #17 C18 #18 C19 80 81 78 78 0 -0.144 0.000 0.000 4.000 0.000
C16 N17 #17 C18 #18 H18 80 81 78 5 0 179.918 0.000 0.000 4.000 0.000
N17 C16 #16 N15 #15 C19 81 80 81 78 0 0.312 0.000 0.000 4.000 0.000
N17 C18 #18 C19 #19 H19 81 78 78 5 0 -179.850 0.000 0.000 7.000 0.000
C18 N17 #17 C16 #16 H16 78 81 80 5 0 -179.955 0.000 0.000 4.000 0.000
C19 N15 #15 C14 #14 H141 78 81 1 5 0 106.697 0.000 0.000 0.000 0.000
C19 N15 #15 C14 #14 H142 78 81 1 5 0 -10.354 0.000 0.000 0.000 0.000
C19 N15 #15 C16 #16 H16 78 81 80 5 0 -179.840 0.000 0.000 4.000 0.000
C19 C18 #18 N17 #17 H17 78 78 81 36 0 -179.593 0.000 0.000 4.000 0.000
H2 C2 #2 C3 #3 H3 5 63 64 5 0 0.237 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.036 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.024 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.033 0.000 0.000 7.000 0.000
H16 C16 #16 N17 #17 H17 5 80 81 36 0 -0.495 0.000 0.000 4.000 0.000
H17 N17 #17 C18 #18 H18 36 81 78 5 0 0.469 0.000 0.000 4.000 0.000
H18 C18 #18 C19 #19 H19 5 78 78 5 0 0.074 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.4055
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.944 30.812 66.243 -35.431 23.784 0.348
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 S1 #1 3.945 -0.081 0.378 -0.459 0.716 4.286 0.134
C4 #4 C2 #2 3.739 -0.004 0.282 -0.286 1.038 4.193 0.068
C5 #5 S1 #1 4.513 -0.122 0.069 -0.191 0.873 4.286 0.134
C5 #5 C2 #2 4.769 -0.046 0.013 -0.058 1.137 4.193 0.068
C5 #5 C3 #3 3.836 -0.036 0.206 -0.242 1.442 4.193 0.068
C6 #6 C4 #4 3.739 -0.004 0.282 -0.286 1.415 4.193 0.068
C7 #7 C5 #5 3.712 0.007 0.307 -0.300 1.489 4.193 0.068
C8 #8 S1 #1 4.644 -0.111 0.047 -0.158 0.849 4.286 0.134
C8 #8 C5 #5 4.207 -0.068 0.065 -0.133 1.755 4.193 0.068
C9 #9 S1 #1 3.250 1.798 3.404 -1.606 0.906 4.286 0.134
C9 #9 C2 #2 4.708 -0.048 0.015 -0.063 1.152 4.193 0.068
C9 #9 C3 #3 4.832 -0.043 0.011 -0.053 1.530 4.193 0.068
C9 #9 C4 #4 4.258 -0.067 0.056 -0.123 1.659 4.193 0.068
C9 #9 C5 #5 3.711 0.008 0.308 -0.300 1.490 4.193 0.068
C9 #9 C6 #6 2.788 4.054 5.934 -1.881 1.975 4.193 0.068
C10 #10 C2 #2 3.911 -0.051 0.163 -0.214 0.000 4.193 0.068
C10 #10 C3 #3 3.706 0.011 0.314 -0.303 0.000 4.193 0.068
C10 #10 C4 #4 2.845 3.320 4.974 -1.654 0.000 4.193 0.068
C10 #10 C7 #7 2.810 3.759 5.549 -1.790 0.000 4.193 0.068
C11 #11 S1 #1 4.106 -0.124 0.230 -0.354 0.000 4.286 0.134
C11 #11 C3 #3 4.275 -0.067 0.053 -0.120 0.000 4.193 0.068
C11 #11 C8 #8 2.813 3.716 5.494 -1.777 0.000 4.193 0.068
C12 #12 C6 #6 4.250 -0.067 0.057 -0.124 0.000 4.193 0.068
C12 #12 C9 #9 3.776 -0.018 0.250 -0.268 0.000 4.193 0.068
C12 #12 C11 #11 2.845 3.317 4.970 -1.653 0.000 4.193 0.068
C13 #13 C5 #5 2.788 4.054 5.935 -1.881 -0.527 4.193 0.068
C13 #13 C6 #6 3.729 0.000 0.291 -0.291 -0.395 4.193 0.068
C13 #13 C7 #7 4.242 -0.067 0.058 -0.126 -0.464 4.193 0.068
C13 #13 C8 #8 3.762 -0.013 0.262 -0.275 -0.392 4.193 0.068
C14 #14 C2 #2 4.531 -0.050 0.017 -0.066 -5.243 4.075 0.067
C14 #14 C3 #3 3.187 0.573 1.228 -0.655 -7.589 4.075 0.067
C14 #14 C10 #10 4.354 -0.058 0.028 -0.086 0.000 4.075 0.067
C14 #14 C11 #11 3.809 -0.051 0.156 -0.207 0.000 4.075 0.067
C14 #14 C13 #13 3.847 -0.056 0.137 -0.194 1.681 4.075 0.067
N15 #15 C3 #3 4.059 -0.063 0.049 -0.112 9.262 3.975 0.064
N15 #15 C5 #5 3.052 0.726 1.438 -0.712 9.200 3.975 0.064
N15 #15 C11 #11 4.321 -0.053 0.022 -0.074 0.000 3.975 0.064
N15 #15 C12 #12 3.473 0.031 0.340 -0.309 0.000 3.975 0.064
C16 #16 C3 #3 4.058 -0.066 0.065 -0.131 -7.881 4.055 0.066
C16 #16 C4 #4 2.944 1.545 2.593 -1.047 -7.760 4.055 0.066
C16 #16 C5 #5 3.563 0.021 0.327 -0.306 -8.961 4.055 0.066
C16 #16 C11 #11 4.569 -0.046 0.014 -0.060 0.000 4.055 0.066
C16 #16 C12 #12 3.605 0.001 0.285 -0.284 0.000 4.055 0.066
C16 #16 C13 #13 4.587 -0.046 0.013 -0.059 1.862 4.055 0.066
N17 #17 C4 #4 4.154 -0.060 0.036 -0.096 7.934 3.975 0.064
N17 #17 C5 #5 4.527 -0.043 0.012 -0.055 7.617 3.975 0.064
N17 #17 C14 #14 3.576 -0.053 0.156 -0.210 -31.615 3.819 0.068
C18 #18 C4 #4 4.509 -0.058 0.026 -0.084 -2.091 4.193 0.068
C18 #18 C5 #5 4.739 -0.047 0.014 -0.061 -2.080 4.193 0.068
C18 #18 C14 #14 3.639 -0.006 0.272 -0.278 8.877 4.075 0.067
C19 #19 C4 #4 3.622 0.059 0.411 -0.351 -1.946 4.193 0.068
C19 #19 C5 #5 3.921 -0.052 0.158 -0.210 -2.509 4.193 0.068
C19 #19 C12 #12 4.809 -0.044 0.011 -0.055 0.000 4.193 0.068
H2 #20 C12 #12 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #20 C13 #13 3.546 -0.019 0.057 -0.076 0.416 3.793 0.025
H3 #21 S1 #1 3.582 -0.021 0.141 -0.163 -0.823 3.929 0.044
H3 #21 C4 #4 2.995 0.182 0.409 -0.227 -1.760 3.793 0.025
H3 #21 C13 #13 3.381 -0.001 0.103 -0.104 0.436 3.793 0.025
H3 #21 C14 #14 3.042 0.052 0.219 -0.168 10.592 3.599 0.028
H3 #21 H2 #20 2.603 0.008 0.110 -0.102 2.113 2.970 0.022
H5 #22 C6 #6 2.654 0.872 1.365 -0.493 -2.072 3.793 0.025
H5 #22 C7 #7 4.046 -0.022 0.011 -0.032 -1.824 3.793 0.025
H5 #22 C10 #10 3.408 -0.006 0.093 -0.099 0.000 3.793 0.025
H5 #22 C12 #12 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025
H5 #22 C13 #13 3.879 -0.024 0.018 -0.042 0.507 3.793 0.025
H5 #22 C14 #14 2.676 0.488 0.870 -0.382 9.009 3.599 0.028
H5 #22 N15 #15 2.975 0.017 0.177 -0.159 -12.582 3.409 0.033
H5 #22 C16 #16 3.695 -0.027 0.018 -0.045 8.645 3.563 0.029
H5 #22 C19 #19 3.462 -0.012 0.077 -0.089 2.837 3.793 0.025
H6 #23 C5 #5 2.693 0.745 1.194 -0.450 -2.043 3.793 0.025
H6 #23 C8 #8 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H6 #23 C9 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #23 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025
H6 #23 H5 #22 2.448 0.073 0.224 -0.152 2.991 2.970 0.022
H7 #24 C9 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #24 C10 #10 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025
H7 #24 C11 #11 3.419 -0.007 0.090 -0.097 0.000 3.793 0.025
H7 #24 H6 #23 2.458 0.067 0.215 -0.148 2.235 2.970 0.022
H8 #25 C6 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #25 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025
H8 #25 C11 #11 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025
H8 #25 H7 #24 2.477 0.056 0.196 -0.140 2.218 2.970 0.022
H9 #26 S1 #1 2.872 0.959 1.635 -0.676 -1.364 3.929 0.044
H9 #26 C6 #6 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H9 #26 C7 #7 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H9 #26 C11 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H9 #26 C13 #13 2.756 0.569 0.956 -0.387 0.533 3.793 0.025
H9 #26 H8 #25 2.450 0.071 0.222 -0.151 2.241 2.970 0.022
H141 #27 C3 #3 2.792 0.486 0.842 -0.357 0.000 3.793 0.025
H141 #27 C5 #5 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025
H141 #27 C12 #12 2.723 0.656 1.074 -0.419 0.000 3.793 0.025
H141 #27 C16 #16 2.865 0.156 0.393 -0.237 0.000 3.563 0.029
H141 #27 C19 #19 3.143 0.074 0.241 -0.167 0.000 3.793 0.025
H141 #27 H3 #21 2.309 0.202 0.423 -0.220 0.000 2.970 0.022
H142 #28 C3 #3 4.024 -0.022 0.011 -0.033 0.000 3.793 0.025
H142 #28 C5 #5 2.733 0.627 1.036 -0.409 0.000 3.793 0.025
H142 #28 C12 #12 3.348 0.005 0.115 -0.111 0.000 3.793 0.025
H142 #28 C16 #16 3.364 -0.024 0.059 -0.084 0.000 3.563 0.029
H142 #28 C18 #18 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025
H142 #28 C19 #19 2.664 0.838 1.319 -0.481 0.000 3.793 0.025
H142 #28 H5 #22 2.582 0.014 0.121 -0.107 0.000 2.970 0.022
H16 #29 C3 #3 3.412 -0.006 0.092 -0.098 -2.158 3.793 0.025
H16 #29 C4 #4 2.891 0.308 0.594 -0.286 -2.431 3.793 0.025
H16 #29 C5 #5 3.651 -0.023 0.040 -0.063 -2.019 3.793 0.025
H16 #29 C12 #12 3.111 0.092 0.270 -0.178 0.000 3.793 0.025
H16 #29 C13 #13 3.973 -0.023 0.013 -0.036 0.495 3.793 0.025
H16 #29 C14 #14 2.856 0.192 0.444 -0.252 8.454 3.599 0.028
H16 #29 C18 #18 3.275 0.022 0.150 -0.128 2.247 3.793 0.025
H16 #29 C19 #19 3.282 0.020 0.146 -0.126 2.242 3.793 0.025
H16 #29 H141 #27 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H17 #30 N15 #15 3.132 -0.036 0.038 -0.074 -26.911 3.146 0.036
H17 #30 C19 #19 3.177 -0.024 0.075 -0.098 6.947 3.403 0.031
H17 #30 H16 #29 2.541 -0.010 0.069 -0.078 6.488 2.792 0.021
H18 #31 N15 #15 3.281 -0.031 0.053 -0.084 -8.567 3.409 0.033
H18 #31 C16 #16 3.226 -0.010 0.099 -0.110 7.412 3.563 0.029
H18 #31 H17 #30 2.489 -0.001 0.088 -0.089 6.620 2.792 0.021
H19 #32 C4 #4 3.976 -0.023 0.013 -0.036 -1.775 3.793 0.025
H19 #32 C14 #14 2.792 0.272 0.563 -0.291 8.642 3.599 0.028
H19 #32 C16 #16 3.233 -0.011 0.097 -0.109 7.397 3.563 0.029
H19 #32 N17 #17 3.260 -0.030 0.058 -0.088 -7.901 3.409 0.033
H19 #32 H142 #28 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H19 #32 H18 #31 2.867 -0.021 0.034 -0.054 1.921 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DICPUA
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
N1 #9 82 N2 #10 65 O1 #11 59 O2 #12 32
H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
N1 #9 N5AX N2 #10 N5A O1 #11 OFUR O2 #12 OXN
H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.136 C2 #2 0.139 C3 #3 0.054 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
N1 #9 0.953 N2 #10 -0.410 O1 #11 -0.117 O2 #12 -0.633
H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150
H7 #17 0.150 H8 #18 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.00857
Bond Stretching 1.53736
Angle Bending 2.82729
Out-of-Plane Bending 0.00381
Stretch-Bend 0.19991
Bond Torsion
Rotatable Bonds 1.90647
Ring Bonds 0.01727
Total Torsion 1.92374
Nonbonded
vdW Repulsion 32.91666
vdW Attraction -16.10988
Net vdW 16.80678
Electrostatic 15.70968
RMS gradient = 2.85E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 64 64 0 1.412 1.418 -0.006 0.012 4.313
C1 #1 C3 #3 64 37 1 1.452 1.432 0.020 0.148 5.265
C1 #1 N1 #9 64 82 0 1.344 1.346 -0.002 0.002 6.794
C2 #2 N2 #10 64 65 0 1.332 1.335 -0.003 0.007 8.258
C2 #2 H2 #13 64 5 0 1.082 1.080 0.002 0.001 5.506
C3 #3 C4 #4 37 37 0 1.402 1.374 0.028 0.291 5.573
C3 #3 C8 #8 37 37 0 1.404 1.374 0.030 0.329 5.573
C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.219 5.573
C4 #4 H4 #14 37 5 0 1.089 1.084 0.005 0.008 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.129 5.573
C5 #5 H5 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.126 5.573
C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.216 5.573
C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #8 H8 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #9 O1 #11 82 59 0 1.439 1.431 0.008 0.019 3.855
N1 #9 O2 #12 82 32 0 1.253 1.252 0.001 0.001 8.594
N2 #10 O1 #11 65 59 0 1.393 1.388 0.005 0.009 4.756
TOTAL BOND STRAIN ENERGY = 1.5374
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 130.432 128.673 1.759 0.052 0.772
C2 C1 #1 N1 64 64 82 0 105.561 108.553 -2.992 0.242 1.210
C3 C1 #1 N1 37 64 82 1 124.003 119.086 4.917 0.512 1.000
C1 C2 #2 N2 64 64 65 0 112.825 113.570 -0.745 0.011 0.916
C1 C2 #2 H2 64 64 5 0 128.848 127.405 1.443 0.025 0.546
N2 C2 #2 H2 65 64 5 0 118.326 118.412 -0.086 0.000 0.664
C1 C3 #3 C4 64 37 37 1 121.723 118.973 2.750 0.148 0.912
C1 C3 #3 C8 64 37 37 1 119.718 118.973 0.745 0.011 0.912
C4 C3 #3 C8 37 37 37 0 118.551 119.977 -1.426 0.030 0.669
C3 C4 #4 C5 37 37 37 0 120.639 119.977 0.662 0.006 0.669
C3 C4 #4 H4 37 37 5 0 121.476 120.571 0.905 0.010 0.563
C5 C4 #4 H4 37 37 5 0 117.885 120.571 -2.686 0.091 0.563
C4 C5 #5 C6 37 37 37 0 120.193 119.977 0.216 0.001 0.669
C4 C5 #5 H5 37 37 5 0 119.823 120.571 -0.748 0.007 0.563
C6 C5 #5 H5 37 37 5 0 119.984 120.571 -0.587 0.004 0.563
C5 C6 #6 C7 37 37 37 0 119.816 119.977 -0.161 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.048 120.571 -0.523 0.003 0.563
C7 C6 #6 H6 37 37 5 0 120.137 120.571 -0.434 0.002 0.563
C6 C7 #7 C8 37 37 37 0 120.088 119.977 0.111 0.000 0.669
C6 C7 #7 H7 37 37 5 0 119.896 120.571 -0.675 0.006 0.563
C8 C7 #7 H7 37 37 5 0 120.016 120.571 -0.555 0.004 0.563
C3 C8 #8 C7 37 37 37 0 120.713 119.977 0.736 0.008 0.669
C3 C8 #8 H8 37 37 5 0 121.195 120.571 0.624 0.005 0.563
C7 C8 #8 H8 37 37 5 0 118.086 120.571 -2.485 0.078 0.563
C1 N1 #9 O1 64 82 59 0 108.129 105.660 2.469 0.205 1.563
C1 N1 #9 O2 64 82 32 0 135.953 131.706 4.247 0.413 1.075
O1 N1 #9 O2 59 82 32 0 115.914 114.660 1.254 0.057 1.666
C2 N2 #10 O1 64 65 59 0 105.610 103.452 2.158 0.180 1.788
N1 O1 #11 N2 82 59 65 0 107.874 103.624 4.250 0.716 1.864
TOTAL ANGLE STRAIN ENERGY = 2.8273
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 130.432 1.759 -0.006 -0.008 0.300
C3 C1 #1 C2 37 64 64 1 130.432 1.759 0.020 0.027 0.300
C2 C1 #1 N1 64 64 82 0 105.561 -2.992 -0.006 0.014 0.300
N1 C1 #1 C2 82 64 64 0 105.561 -2.992 -0.002 0.004 0.300
C3 C1 #1 N1 37 64 82 1 124.003 4.917 0.020 0.075 0.300
N1 C1 #1 C3 82 64 37 1 124.003 4.917 -0.002 -0.007 0.300
C1 C2 #2 N2 64 64 65 0 112.825 -0.745 -0.006 0.001 0.079
N2 C2 #2 C1 65 64 64 0 112.825 -0.745 -0.003 0.003 0.403
C1 C2 #2 H2 64 64 5 0 128.848 1.443 -0.006 -0.008 0.369
H2 C2 #2 C1 5 64 64 0 128.848 1.443 0.002 0.001 0.085
N2 C2 #2 H2 65 64 5 0 118.326 -0.086 -0.003 0.000 0.436
H2 C2 #2 N2 5 64 65 0 118.326 -0.086 0.002 0.000 0.051
C1 C3 #3 C4 64 37 37 2 121.723 2.750 0.020 0.042 0.300
C4 C3 #3 C1 37 37 64 2 121.723 2.750 0.028 0.057 0.300
C1 C3 #3 C8 64 37 37 2 119.718 0.745 0.020 0.011 0.300
C8 C3 #3 C1 37 37 64 2 119.718 0.745 0.030 0.017 0.300
C4 C3 #3 C8 37 37 37 0 118.551 -1.426 0.028 0.041 -0.411
C8 C3 #3 C4 37 37 37 0 118.551 -1.426 0.030 0.043 -0.411
C3 C4 #4 C5 37 37 37 0 120.639 0.662 0.028 -0.019 -0.411
C5 C4 #4 C3 37 37 37 0 120.639 0.662 0.024 -0.016 -0.411
C3 C4 #4 H4 37 37 5 0 121.476 0.905 0.028 0.016 0.250
H4 C4 #4 C3 5 37 37 0 121.476 0.905 0.005 0.003 0.279
C5 C4 #4 H4 37 37 5 0 117.885 -2.686 0.024 -0.040 0.250
H4 C4 #4 C5 5 37 37 0 117.885 -2.686 0.005 -0.009 0.279
C4 C5 #5 C6 37 37 37 0 120.193 0.216 0.024 -0.005 -0.411
C6 C5 #5 C4 37 37 37 0 120.193 0.216 0.018 -0.004 -0.411
C4 C5 #5 H5 37 37 5 0 119.823 -0.748 0.024 -0.011 0.250
H5 C5 #5 C4 5 37 37 0 119.823 -0.748 0.004 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 119.984 -0.587 0.018 -0.007 0.250
H5 C5 #5 C6 5 37 37 0 119.984 -0.587 0.004 -0.001 0.279
C5 C6 #6 C7 37 37 37 0 119.816 -0.161 0.018 0.003 -0.411
C7 C6 #6 C5 37 37 37 0 119.816 -0.161 0.018 0.003 -0.411
C5 C6 #6 H6 37 37 5 0 120.048 -0.523 0.018 -0.006 0.250
H6 C6 #6 C5 5 37 37 0 120.048 -0.523 0.003 -0.001 0.279
C7 C6 #6 H6 37 37 5 0 120.137 -0.434 0.018 -0.005 0.250
H6 C6 #6 C7 5 37 37 0 120.137 -0.434 0.003 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.088 0.111 0.018 -0.002 -0.411
C8 C7 #7 C6 37 37 37 0 120.088 0.111 0.024 -0.003 -0.411
C6 C7 #7 H7 37 37 5 0 119.896 -0.675 0.018 -0.008 0.250
H7 C7 #7 C6 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279
C8 C7 #7 H7 37 37 5 0 120.016 -0.555 0.024 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 120.016 -0.555 0.003 -0.001 0.279
C3 C8 #8 C7 37 37 37 0 120.713 0.736 0.030 -0.022 -0.411
C7 C8 #8 C3 37 37 37 0 120.713 0.736 0.024 -0.018 -0.411
C3 C8 #8 H8 37 37 5 0 121.195 0.624 0.030 0.012 0.250
H8 C8 #8 C3 5 37 37 0 121.195 0.624 0.004 0.002 0.279
C7 C8 #8 H8 37 37 5 0 118.086 -2.485 0.024 -0.037 0.250
H8 C8 #8 C7 5 37 37 0 118.086 -2.485 0.004 -0.006 0.279
C1 N1 #9 O1 64 82 59 0 108.129 2.469 -0.002 -0.003 0.300
O1 N1 #9 C1 59 82 64 0 108.129 2.469 0.008 0.015 0.300
C1 N1 #9 O2 64 82 32 0 135.953 4.247 -0.002 -0.006 0.300
O2 N1 #9 C1 32 82 64 0 135.953 4.247 0.001 0.005 0.300
O1 N1 #9 O2 59 82 32 0 115.914 1.254 0.008 0.008 0.300
O2 N1 #9 O1 32 82 59 0 115.914 1.254 0.001 0.001 0.300
C2 N2 #10 O1 64 65 59 0 105.610 2.158 -0.003 -0.011 0.594
O1 N2 #10 C2 59 65 64 0 105.610 2.158 0.005 0.033 1.177
N1 O1 #11 N2 82 59 65 0 107.874 4.250 0.008 0.027 0.300
N2 O1 #11 N1 65 59 82 0 107.874 4.250 0.005 0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1999
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 N1 #9 64 64 37 82 -0.703 0.000 0.040
C2 C1 N1 C3 #3 64 64 82 37 0.555 0.000 0.040
C3 C1 N1 C2 #2 37 64 82 64 -0.645 0.000 0.040
C1 C2 N2 H2 #13 64 64 65 5 0.281 0.000 0.052
C1 C2 H2 N2 #10 64 64 5 65 -0.332 0.000 0.052
N2 C2 H2 C1 #1 65 64 5 64 0.294 0.000 0.052
C1 C3 C4 C8 #8 64 37 37 37 -0.909 0.001 0.035
C1 C3 C8 C4 #4 64 37 37 37 0.890 0.001 0.035
C4 C3 C8 C1 #1 37 37 37 64 -0.880 0.001 0.035
C3 C4 C5 H4 #14 37 37 37 5 0.226 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 -0.228 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.220 0.000 0.015
C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #16 37 37 37 5 -0.094 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.095 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 -0.095 0.000 0.015
C6 C7 C8 H7 #17 37 37 37 5 -0.180 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.180 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.180 0.000 0.015
C3 C8 C7 H8 #18 37 37 37 5 0.720 0.000 0.015
C3 C8 H8 C7 #7 37 37 5 37 -0.724 0.000 0.015
C7 C8 H8 C3 #3 37 37 5 37 0.702 0.000 0.015
C1 N1 O1 O2 #12 64 82 59 32 0.473 0.000 0.000
C1 N1 O2 O1 #11 64 82 32 59 -0.647 0.000 0.000
O1 N1 O2 C1 #1 59 82 32 64 0.500 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0038
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 N2 #10 O1 64 64 65 59 0 0.090 0.000 0.000 7.000 0.000
C1 C3 #3 C4 #4 C5 64 37 37 37 0 179.294 0.001 0.000 7.000 0.000
C1 C3 #3 C4 #4 H4 64 37 37 5 0 -0.441 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 C7 64 37 37 37 0 -179.315 0.001 0.000 7.000 0.000
C1 C3 #3 C8 #8 H8 64 37 37 5 0 1.527 0.005 0.000 7.000 0.000
C1 N1 #9 O1 #11 N2 64 82 59 65 0 -0.032 0.000 0.000 3.600 0.000
C2 C1 #1 C3 #3 C4 64 64 37 37 1 -148.936 0.479 0.000 1.800 0.000
C2 C1 #1 C3 #3 C8 64 64 37 37 1 30.018 0.450 0.000 1.800 0.000
C2 C1 #1 N1 #9 O1 64 64 82 59 0 0.082 0.000 0.000 6.000 0.000
C2 C1 #1 N1 #9 O2 64 64 82 32 0 -179.238 0.001 0.000 6.000 0.000
C2 N2 #10 O1 #11 N1 64 65 59 82 0 -0.035 0.000 0.000 7.000 0.000
C3 C1 #1 C2 #2 N2 37 64 64 65 0 -179.382 0.001 0.000 7.000 0.000
C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.979 0.002 0.000 7.000 0.000
C3 C1 #1 N1 #9 O1 37 64 82 59 0 179.412 0.001 0.000 6.000 0.000
C3 C1 #1 N1 #9 O2 37 64 82 32 0 0.093 0.000 0.000 6.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.165 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.163 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 H7 37 37 37 5 0 -179.628 0.000 0.000 7.000 0.000
C4 C3 #3 C1 #1 N1 37 37 64 82 1 31.912 0.503 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 37 37 37 37 0 -0.328 0.000 0.000 7.000 0.000
C4 C3 #3 C8 #8 H8 37 37 37 5 0 -179.486 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C8 37 37 37 37 0 0.328 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.799 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.347 0.001 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.966 0.000 0.000 7.000 0.000
C8 C3 #3 C1 #1 N1 37 37 64 82 1 -149.134 0.474 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 37 37 37 5 0 -179.407 0.001 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.883 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 N2 82 64 64 65 0 -0.111 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 H2 82 64 64 5 0 -179.750 0.000 0.000 7.000 0.000
N2 O1 #11 N1 #9 O2 65 59 82 32 0 179.442 0.000 0.000 3.600 0.000
O1 N2 #10 C2 #2 H2 59 65 64 5 0 179.771 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.461 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.075 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.091 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.445 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.9237
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.423 16.807 32.917 -16.110 15.710 1.906
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.796 -0.025 0.235 -0.259 -1.348 4.193 0.068
C5 #5 C1 #1 3.772 -0.016 0.254 -0.271 1.329 4.193 0.068
C6 #6 C1 #1 4.264 -0.067 0.055 -0.121 1.570 4.193 0.068
C6 #6 C3 #3 2.812 3.723 5.503 -1.779 -0.705 4.193 0.068
C7 #7 C1 #1 3.757 -0.011 0.266 -0.277 1.335 4.193 0.068
C7 #7 C2 #2 4.502 -0.058 0.027 -0.085 -1.519 4.193 0.068
C7 #7 C4 #4 2.787 4.061 5.944 -1.883 1.975 4.193 0.068
C8 #8 C2 #2 3.124 1.153 2.065 -0.912 -1.634 4.193 0.068
C8 #8 C5 #5 2.785 4.096 5.989 -1.893 1.977 4.193 0.068
N1 #9 C4 #4 3.009 1.126 2.023 -0.897 -11.637 4.035 0.067
N1 #9 C5 #5 4.386 -0.055 0.023 -0.078 -10.701 4.035 0.067
N1 #9 C8 #8 3.670 -0.029 0.220 -0.249 -9.571 4.035 0.067
N2 #10 C3 #3 3.698 -0.033 0.215 -0.247 -1.470 4.055 0.068
N2 #10 C8 #8 4.390 -0.056 0.024 -0.081 4.596 4.055 0.068
O1 #11 C3 #3 3.660 -0.047 0.143 -0.189 -0.424 3.916 0.061
O1 #11 C4 #4 4.383 -0.044 0.014 -0.058 1.316 3.916 0.061
O2 #12 C2 #2 3.444 0.038 0.355 -0.317 -6.262 3.955 0.064
O2 #12 C3 #3 3.075 0.605 1.262 -0.658 -2.724 3.955 0.064
O2 #12 C4 #4 3.098 0.541 1.168 -0.628 10.017 3.955 0.064
O2 #12 C5 #5 4.386 -0.048 0.017 -0.065 7.107 3.955 0.064
O2 #12 C8 #8 4.371 -0.049 0.018 -0.067 7.132 3.955 0.064
O2 #12 N2 #10 3.442 -0.037 0.223 -0.260 18.494 3.767 0.072
H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025
H2 #13 C8 #8 3.123 0.085 0.258 -0.174 -2.355 3.793 0.025
H2 #13 N1 #9 3.252 -0.019 0.084 -0.103 10.782 3.526 0.030
H2 #13 O1 #11 3.192 -0.035 0.051 -0.086 -1.349 3.280 0.036
H4 #14 C1 #1 2.751 0.582 0.974 -0.392 -1.814 3.793 0.025
H4 #14 C6 #6 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H4 #14 C7 #7 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #14 C8 #8 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H4 #14 N1 #9 2.797 0.209 0.482 -0.274 16.672 3.526 0.030
H4 #14 O2 #12 2.556 0.457 0.868 -0.411 -12.097 3.368 0.034
H5 #15 C3 #3 3.415 -0.006 0.091 -0.097 0.582 3.793 0.025
H5 #15 C7 #7 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H5 #15 C8 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #15 H4 #14 2.448 0.073 0.224 -0.151 2.243 2.970 0.022
H6 #16 C3 #3 3.900 -0.024 0.017 -0.041 0.681 3.793 0.025
H6 #16 C4 #4 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H6 #16 C8 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #16 H5 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H7 #17 C3 #3 3.418 -0.007 0.090 -0.097 0.582 3.793 0.025
H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H7 #17 C5 #5 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H7 #17 H6 #16 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H8 #18 C1 #1 2.707 0.700 1.135 -0.434 -1.843 3.793 0.025
H8 #18 C2 #2 2.877 0.329 0.623 -0.294 2.362 3.793 0.025
H8 #18 C4 #4 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H8 #18 C5 #5 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #18 C6 #6 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H8 #18 H2 #13 2.603 0.008 0.110 -0.102 2.816 2.970 0.022
H8 #18 H7 #17 2.454 0.069 0.218 -0.149 2.238 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DICRAI
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
N1 #9 65 N2 #10 82 O1 #11 59 O2 #12 32
H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
N1 #9 N5A N2 #10 N5AX O1 #11 OFUR O2 #12 OXN
H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.235 C2 #2 -0.232 C3 #3 0.054 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
N1 #9 -0.410 N2 #10 0.953 O1 #11 -0.117 O2 #12 -0.633
H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150
H7 #17 0.150 H8 #18 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.87059
Bond Stretching 2.04669
Angle Bending 2.59771
Out-of-Plane Bending 0.00000
Stretch-Bend -0.06208
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 32.63981
vdW Attraction -15.33517
Net vdW 17.30464
Electrostatic 0.98364
RMS gradient = 2.43E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 64 64 0 1.413 1.418 -0.005 0.009 4.313
C1 #1 C3 #3 64 37 1 1.468 1.432 0.036 0.446 5.265
C1 #1 N1 #9 64 65 0 1.342 1.335 0.007 0.031 8.258
C2 #2 N2 #10 64 82 0 1.331 1.346 -0.015 0.121 6.794
C2 #2 H2 #13 64 5 0 1.076 1.080 -0.004 0.007 5.506
C3 #3 C4 #4 37 37 0 1.404 1.374 0.030 0.337 5.573
C3 #3 C8 #8 37 37 0 1.405 1.374 0.031 0.354 5.573
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.237 5.573
C4 #4 H4 #14 37 5 0 1.086 1.084 0.002 0.002 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.131 5.573
C5 #5 H5 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.124 5.573
C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.216 5.573
C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #8 H8 #18 37 5 0 1.089 1.084 0.005 0.009 5.306
N1 #9 O1 #11 65 59 0 1.388 1.388 0.000 0.000 4.756
N2 #10 O1 #11 82 59 0 1.426 1.431 -0.005 0.007 3.855
N2 #10 O2 #12 82 32 0 1.250 1.252 -0.002 0.003 8.594
TOTAL BOND STRAIN ENERGY = 2.0467
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 128.419 128.673 -0.254 0.001 0.772
C2 C1 #1 N1 64 64 65 0 109.943 113.570 -3.627 0.271 0.916
C3 C1 #1 N1 37 64 65 1 121.638 122.866 -1.228 0.031 0.942
C1 C2 #2 N2 64 64 82 0 107.367 108.553 -1.186 0.038 1.210
C1 C2 #2 H2 64 64 5 0 130.648 127.405 3.243 0.123 0.546
N2 C2 #2 H2 82 64 5 0 121.985 122.000 -0.015 0.000 0.597
C1 C3 #3 C4 64 37 37 1 121.195 118.973 2.222 0.097 0.912
C1 C3 #3 C8 64 37 37 1 120.554 118.973 1.581 0.049 0.912
C4 C3 #3 C8 37 37 37 0 118.251 119.977 -1.726 0.044 0.669
C3 C4 #4 C5 37 37 37 0 120.757 119.977 0.780 0.009 0.669
C3 C4 #4 H4 37 37 5 0 121.419 120.571 0.848 0.009 0.563
C5 C4 #4 H4 37 37 5 0 117.823 120.571 -2.748 0.095 0.563
C4 C5 #5 C6 37 37 37 0 120.181 119.977 0.204 0.001 0.669
C4 C5 #5 H5 37 37 5 0 119.979 120.571 -0.592 0.004 0.563
C6 C5 #5 H5 37 37 5 0 119.840 120.571 -0.731 0.007 0.563
C5 C6 #6 C7 37 37 37 0 119.824 119.977 -0.153 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.136 120.571 -0.435 0.002 0.563
C7 C6 #6 H6 37 37 5 0 120.040 120.571 -0.531 0.003 0.563
C6 C7 #7 C8 37 37 37 0 120.050 119.977 0.073 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.095 120.571 -0.476 0.003 0.563
C8 C7 #7 H7 37 37 5 0 119.856 120.571 -0.715 0.006 0.563
C3 C8 #8 C7 37 37 37 0 120.937 119.977 0.960 0.013 0.669
C3 C8 #8 H8 37 37 5 0 120.621 120.571 0.050 0.000 0.563
C7 C8 #8 H8 37 37 5 0 118.442 120.571 -2.129 0.057 0.563
C1 N1 #9 O1 64 65 59 0 107.142 103.452 3.690 0.520 1.788
C2 N2 #10 O1 64 82 59 0 108.171 105.660 2.511 0.212 1.563
C2 N2 #10 O2 64 82 32 0 134.432 131.706 2.726 0.172 1.075
O1 N2 #10 O2 59 82 32 0 117.397 114.660 2.737 0.268 1.666
N1 O1 #11 N2 65 59 82 0 107.378 103.624 3.754 0.561 1.864
TOTAL ANGLE STRAIN ENERGY = 2.5977
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 128.419 -0.254 -0.005 0.001 0.300
C3 C1 #1 C2 37 64 64 1 128.419 -0.254 0.036 -0.007 0.300
C2 C1 #1 N1 64 64 65 0 109.943 -3.627 -0.005 0.004 0.079
N1 C1 #1 C2 65 64 64 0 109.943 -3.627 0.007 -0.027 0.403
C3 C1 #1 N1 37 64 65 1 121.638 -1.228 0.036 -0.033 0.300
N1 C1 #1 C3 65 64 37 1 121.638 -1.228 0.007 -0.007 0.300
C1 C2 #2 N2 64 64 82 0 107.367 -1.186 -0.005 0.005 0.300
N2 C2 #2 C1 82 64 64 0 107.367 -1.186 -0.015 0.014 0.300
C1 C2 #2 H2 64 64 5 0 130.648 3.243 -0.005 -0.016 0.369
H2 C2 #2 C1 5 64 64 0 130.648 3.243 -0.004 -0.003 0.085
N2 C2 #2 H2 82 64 5 0 121.985 -0.015 -0.015 0.000 0.300
H2 C2 #2 N2 5 64 82 0 121.985 -0.015 -0.004 0.000 0.100
C1 C3 #3 C4 64 37 37 2 121.195 2.222 0.036 0.059 0.300
C4 C3 #3 C1 37 37 64 2 121.195 2.222 0.030 0.050 0.300
C1 C3 #3 C8 64 37 37 2 120.554 1.581 0.036 0.042 0.300
C8 C3 #3 C1 37 37 64 2 120.554 1.581 0.031 0.036 0.300
C4 C3 #3 C8 37 37 37 0 118.251 -1.726 0.030 0.053 -0.411
C8 C3 #3 C4 37 37 37 0 118.251 -1.726 0.031 0.055 -0.411
C3 C4 #4 C5 37 37 37 0 120.757 0.780 0.030 -0.024 -0.411
C5 C4 #4 C3 37 37 37 0 120.757 0.780 0.025 -0.020 -0.411
C3 C4 #4 H4 37 37 5 0 121.419 0.848 0.030 0.016 0.250
H4 C4 #4 C3 5 37 37 0 121.419 0.848 0.002 0.001 0.279
C5 C4 #4 H4 37 37 5 0 117.823 -2.748 0.025 -0.043 0.250
H4 C4 #4 C5 5 37 37 0 117.823 -2.748 0.002 -0.005 0.279
C4 C5 #5 C6 37 37 37 0 120.181 0.204 0.025 -0.005 -0.411
C6 C5 #5 C4 37 37 37 0 120.181 0.204 0.018 -0.004 -0.411
C4 C5 #5 H5 37 37 5 0 119.979 -0.592 0.025 -0.009 0.250
H5 C5 #5 C4 5 37 37 0 119.979 -0.592 0.003 -0.001 0.279
C6 C5 #5 H5 37 37 5 0 119.840 -0.731 0.018 -0.008 0.250
H5 C5 #5 C6 5 37 37 0 119.840 -0.731 0.003 -0.002 0.279
C5 C6 #6 C7 37 37 37 0 119.824 -0.153 0.018 0.003 -0.411
C7 C6 #6 C5 37 37 37 0 119.824 -0.153 0.018 0.003 -0.411
C5 C6 #6 H6 37 37 5 0 120.136 -0.435 0.018 -0.005 0.250
H6 C6 #6 C5 5 37 37 0 120.136 -0.435 0.003 -0.001 0.279
C7 C6 #6 H6 37 37 5 0 120.040 -0.531 0.018 -0.006 0.250
H6 C6 #6 C7 5 37 37 0 120.040 -0.531 0.003 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.050 0.073 0.018 -0.001 -0.411
C8 C7 #7 C6 37 37 37 0 120.050 0.073 0.024 -0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.095 -0.476 0.018 -0.005 0.250
H7 C7 #7 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 119.856 -0.715 0.024 -0.011 0.250
H7 C7 #7 C8 5 37 37 0 119.856 -0.715 0.003 -0.002 0.279
C3 C8 #8 C7 37 37 37 0 120.937 0.960 0.031 -0.030 -0.411
C7 C8 #8 C3 37 37 37 0 120.937 0.960 0.024 -0.024 -0.411
C3 C8 #8 H8 37 37 5 0 120.621 0.050 0.031 0.001 0.250
H8 C8 #8 C3 5 37 37 0 120.621 0.050 0.005 0.000 0.279
C7 C8 #8 H8 37 37 5 0 118.442 -2.129 0.024 -0.032 0.250
H8 C8 #8 C7 5 37 37 0 118.442 -2.129 0.005 -0.007 0.279
C1 N1 #9 O1 64 65 59 0 107.142 3.690 0.007 0.040 0.594
O1 N1 #9 C1 59 65 64 0 107.142 3.690 0.000 0.000 1.177
C2 N2 #10 O1 64 82 59 0 108.171 2.511 -0.015 -0.029 0.300
O1 N2 #10 C2 59 82 64 0 108.171 2.511 -0.005 -0.010 0.300
C2 N2 #10 O2 64 82 32 0 134.432 2.726 -0.015 -0.032 0.300
O2 N2 #10 C2 32 82 64 0 134.432 2.726 -0.002 -0.005 0.300
O1 N2 #10 O2 59 82 32 0 117.397 2.737 -0.005 -0.010 0.300
O2 N2 #10 O1 32 82 59 0 117.397 2.737 -0.002 -0.005 0.300
N1 O1 #11 N2 65 59 82 0 107.378 3.754 0.000 0.000 0.300
N2 O1 #11 N1 82 59 65 0 107.378 3.754 -0.005 -0.014 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0621
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 N1 #9 64 64 37 65 0.000 0.000 0.040
C2 C1 N1 C3 #3 64 64 65 37 0.000 0.000 0.040
C3 C1 N1 C2 #2 37 64 65 64 0.000 0.000 0.040
C1 C2 N2 H2 #13 64 64 82 5 0.000 0.000 0.040
C1 C2 H2 N2 #10 64 64 5 82 0.000 0.000 0.040
N2 C2 H2 C1 #1 82 64 5 64 0.000 0.000 0.040
C1 C3 C4 C8 #8 64 37 37 37 0.000 0.000 0.035
C1 C3 C8 C4 #4 64 37 37 37 0.000 0.000 0.035
C4 C3 C8 C1 #1 37 37 37 64 0.000 0.000 0.035
C3 C4 C5 H4 #14 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #16 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #17 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C3 C8 C7 H8 #18 37 37 37 5 0.000 0.000 0.015
C3 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 H8 C3 #3 37 37 5 37 0.000 0.000 0.015
C2 N2 O1 O2 #12 64 82 59 32 0.000 0.000 0.000
C2 N2 O2 O1 #11 64 82 32 59 0.000 0.000 0.000
O1 N2 O2 C2 #2 59 82 32 64 0.000 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 N2 #10 O1 64 64 82 59 0 0.003 0.000 0.000 6.000 0.000
C1 C2 #2 N2 #10 O2 64 64 82 32 0 179.999 0.000 0.000 6.000 0.000
C1 C3 #3 C4 #4 C5 64 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C1 C3 #3 C4 #4 H4 64 37 37 5 0 0.003 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 C7 64 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 H8 64 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C1 N1 #9 O1 #11 N2 64 65 59 82 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #1 C3 #3 C4 64 64 37 37 1 -0.003 0.000 0.000 1.800 0.000
C2 C1 #1 C3 #3 C8 64 64 37 37 1 179.999 0.000 0.000 1.800 0.000
C2 C1 #1 N1 #9 O1 64 64 65 59 0 0.001 0.000 0.000 7.000 0.000
C2 N2 #10 O1 #11 N1 64 82 59 65 0 -0.002 0.000 0.000 3.600 0.000
C3 C1 #1 C2 #2 N2 37 64 64 82 0 -179.998 0.000 0.000 7.000 0.000
C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.002 0.000 0.000 7.000 0.000
C3 C1 #1 N1 #9 O1 37 64 65 59 0 179.998 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 H7 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C4 C3 #3 C1 #1 N1 37 37 64 65 1 -179.999 0.000 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C4 C3 #3 C8 #8 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C8 C3 #3 C1 #1 N1 37 37 64 65 1 0.003 0.000 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 N2 65 64 64 82 0 -0.002 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 H2 65 64 64 5 0 179.998 0.000 0.000 7.000 0.000
N1 O1 #11 N2 #10 O2 65 59 82 32 0 -179.999 0.000 0.000 3.600 0.000
O1 N2 #10 C2 #2 H2 59 82 64 5 0 -179.998 0.000 0.000 6.000 0.000
O2 N2 #10 C2 #2 H2 32 82 64 5 0 -0.002 0.000 0.000 6.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.288 17.305 32.640 -15.335 0.984 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.074 1.410 2.420 -1.010 2.774 4.193 0.068
C5 #5 C1 #1 3.786 -0.021 0.243 -0.264 -2.287 4.193 0.068
C5 #5 C2 #2 4.472 -0.059 0.029 -0.089 2.555 4.193 0.068
C6 #6 C1 #1 4.284 -0.066 0.051 -0.118 -2.698 4.193 0.068
C6 #6 C3 #3 2.817 3.666 5.428 -1.762 -0.704 4.193 0.068
C7 #7 C1 #1 3.781 -0.020 0.246 -0.266 -2.290 4.193 0.068
C7 #7 C4 #4 2.788 4.055 5.936 -1.881 1.975 4.193 0.068
C8 #8 C2 #2 3.837 -0.036 0.206 -0.242 2.230 4.193 0.068
C8 #8 C5 #5 2.784 4.106 6.002 -1.896 1.977 4.193 0.068
N1 #9 C4 #4 3.728 -0.040 0.195 -0.235 4.052 4.055 0.068
N1 #9 C7 #7 4.284 -0.061 0.033 -0.095 4.709 4.055 0.068
N1 #9 C8 #8 2.886 1.996 3.217 -1.221 5.212 4.055 0.068
N2 #10 C3 #3 3.642 -0.021 0.242 -0.262 3.472 4.035 0.067
N2 #10 C4 #4 4.352 -0.057 0.025 -0.082 -10.784 4.035 0.067
O1 #11 C3 #3 3.604 -0.037 0.172 -0.209 -0.431 3.916 0.061
O1 #11 C8 #8 4.250 -0.050 0.021 -0.071 1.357 3.916 0.061
O2 #12 C1 #1 3.453 0.033 0.345 -0.311 -10.567 3.955 0.064
O2 #12 N1 #9 3.429 -0.033 0.233 -0.266 18.563 3.767 0.072
H2 #13 C3 #3 3.044 0.138 0.344 -0.205 0.652 3.793 0.025
H2 #13 C4 #4 3.026 0.154 0.367 -0.213 -2.429 3.793 0.025
H2 #13 N1 #9 3.306 -0.021 0.076 -0.097 -4.561 3.563 0.030
H2 #13 O1 #11 3.262 -0.036 0.039 -0.075 -1.321 3.280 0.036
H2 #13 O2 #12 2.775 0.116 0.359 -0.242 -8.370 3.368 0.034
H4 #14 C1 #1 2.750 0.584 0.977 -0.393 3.133 3.793 0.025
H4 #14 C2 #2 2.782 0.508 0.873 -0.365 -4.080 3.793 0.025
H4 #14 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H4 #14 C7 #7 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4 #14 C8 #8 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #14 H2 #13 2.369 0.135 0.322 -0.187 3.089 2.970 0.022
H5 #15 C3 #3 3.419 -0.007 0.090 -0.097 0.581 3.793 0.025
H5 #15 C7 #7 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #15 C8 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #15 H4 #14 2.449 0.072 0.223 -0.151 2.242 2.970 0.022
H6 #16 C3 #3 3.904 -0.024 0.017 -0.041 0.680 3.793 0.025
H6 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #16 C8 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #16 H5 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H7 #17 C3 #3 3.420 -0.007 0.089 -0.097 0.581 3.793 0.025
H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #17 C5 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H7 #17 H6 #16 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H8 #18 C1 #1 2.725 0.650 1.067 -0.417 3.161 3.793 0.025
H8 #18 C4 #4 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H8 #18 C5 #5 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #18 C6 #6 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H8 #18 N1 #9 2.572 0.744 1.233 -0.489 -7.783 3.563 0.030
H8 #18 H7 #17 2.458 0.067 0.214 -0.148 2.235 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DICYIX
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 N1 #2 8 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 H11 #8 5
H12 #9 5 H13 #10 5 H21 #11 5 H22 #12 5
H23 #13 5 H31 #14 5 H32 #15 5 H33 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5
H52 #21 5 H53 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI N1 #2 NR C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR H11 #8 HC
H12 #9 HC H13 #10 HC H21 #11 HC H22 #12 HC
H23 #13 HC H31 #14 HC H32 #15 HC H33 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC
H52 #21 HC H53 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.589 N1 #2 -0.887 C1 #3 -0.081 C2 #4 -0.081
C3 #5 -0.081 C4 #6 0.270 C5 #7 0.270 H11 #8 0.000
H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000
H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H11 #8 0.000
H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000
H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -1.45480
Bond Stretching 1.89298
Angle Bending 1.89479
Out-of-Plane Bending 0.00000
Stretch-Bend -2.04062
Bond Torsion
Rotatable Bonds -0.15511
Ring Bonds 0.00000
Total Torsion -0.15511
Nonbonded
vdW Repulsion 16.77150
vdW Attraction -11.23837
Net vdW 5.53313
Electrostatic -8.57998
RMS gradient = 1.15E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 N1 #2 19 8 0 1.747 1.700 0.047 0.617 4.254
SI1 #1 C1 #3 19 1 0 1.871 1.830 0.041 0.318 2.866
SI1 #1 C2 #4 19 1 0 1.870 1.830 0.040 0.298 2.866
SI1 #1 C3 #5 19 1 0 1.871 1.830 0.041 0.317 2.866
N1 #2 C4 #6 8 1 0 1.472 1.451 0.021 0.158 5.084
N1 #2 C5 #7 8 1 0 1.472 1.451 0.021 0.158 5.084
C1 #3 H11 #8 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H12 #9 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #3 H13 #10 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H21 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H22 #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H23 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H31 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H41 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #6 H42 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C4 #6 H43 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #7 H51 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #7 H52 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #7 H53 #22 1 5 0 1.097 1.093 0.004 0.004 4.766
TOTAL BOND STRAIN ENERGY = 1.8930
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C1 8 19 1 0 109.534 111.521 -1.987 0.063 0.716
N1 SI1 #1 C2 8 19 1 0 108.789 111.521 -2.732 0.119 0.716
N1 SI1 #1 C3 8 19 1 0 109.535 111.521 -1.986 0.063 0.716
C1 SI1 #1 C2 1 19 1 0 109.917 113.339 -3.422 0.162 0.616
C1 SI1 #1 C3 1 19 1 0 109.135 113.339 -4.204 0.246 0.616
C2 SI1 #1 C3 1 19 1 0 109.918 113.339 -3.421 0.162 0.616
SI1 N1 #2 C4 19 8 1 0 120.633 122.759 -2.126 0.078 0.779
SI1 N1 #2 C5 19 8 1 0 120.635 122.759 -2.124 0.078 0.779
C4 N1 #2 C5 1 8 1 0 107.985 107.018 0.967 0.022 1.090
SI1 C1 #3 H11 19 1 5 0 110.542 113.195 -2.653 0.071 0.450
SI1 C1 #3 H12 19 1 5 0 111.181 113.195 -2.014 0.041 0.450
SI1 C1 #3 H13 19 1 5 0 110.895 113.195 -2.300 0.053 0.450
H11 C1 #3 H12 5 1 5 0 107.846 108.836 -0.990 0.011 0.516
H11 C1 #3 H13 5 1 5 0 108.021 108.836 -0.815 0.008 0.516
H12 C1 #3 H13 5 1 5 0 108.233 108.836 -0.603 0.004 0.516
SI1 C2 #4 H21 19 1 5 0 110.663 113.195 -2.532 0.064 0.450
SI1 C2 #4 H22 19 1 5 0 110.954 113.195 -2.241 0.050 0.450
SI1 C2 #4 H23 19 1 5 0 110.956 113.195 -2.239 0.050 0.450
H21 C2 #4 H22 5 1 5 0 108.012 108.836 -0.824 0.008 0.516
H21 C2 #4 H23 5 1 5 0 108.011 108.836 -0.825 0.008 0.516
H22 C2 #4 H23 5 1 5 0 108.127 108.836 -0.709 0.006 0.516
SI1 C3 #5 H31 19 1 5 0 110.543 113.195 -2.652 0.071 0.450
SI1 C3 #5 H32 19 1 5 0 110.896 113.195 -2.299 0.053 0.450
SI1 C3 #5 H33 19 1 5 0 111.180 113.195 -2.015 0.041 0.450
H31 C3 #5 H32 5 1 5 0 108.021 108.836 -0.815 0.008 0.516
H31 C3 #5 H33 5 1 5 0 107.845 108.836 -0.991 0.011 0.516
H32 C3 #5 H33 5 1 5 0 108.233 108.836 -0.603 0.004 0.516
N1 C4 #6 H41 8 1 5 0 111.513 110.297 1.216 0.021 0.653
N1 C4 #6 H42 8 1 5 0 111.255 110.297 0.958 0.013 0.653
N1 C4 #6 H43 8 1 5 0 111.481 110.297 1.184 0.020 0.653
H41 C4 #6 H42 5 1 5 0 105.746 108.836 -3.090 0.110 0.516
H41 C4 #6 H43 5 1 5 0 108.220 108.836 -0.616 0.004 0.516
H42 C4 #6 H43 5 1 5 0 108.391 108.836 -0.445 0.002 0.516
N1 C5 #7 H51 8 1 5 0 111.513 110.297 1.216 0.021 0.653
N1 C5 #7 H52 8 1 5 0 111.477 110.297 1.180 0.020 0.653
N1 C5 #7 H53 8 1 5 0 111.257 110.297 0.960 0.013 0.653
H51 C5 #7 H52 5 1 5 0 108.221 108.836 -0.615 0.004 0.516
H51 C5 #7 H53 5 1 5 0 105.750 108.836 -3.086 0.110 0.516
H52 C5 #7 H53 5 1 5 0 108.387 108.836 -0.449 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 1.8948
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C1 8 19 1 0 109.534 -1.987 0.047 -0.070 0.300
C1 SI1 #1 N1 1 19 8 0 109.534 -1.987 0.041 -0.061 0.300
N1 SI1 #1 C2 8 19 1 0 108.789 -2.732 0.047 -0.097 0.300
C2 SI1 #1 N1 1 19 8 0 108.789 -2.732 0.040 -0.081 0.300
N1 SI1 #1 C3 8 19 1 0 109.535 -1.986 0.047 -0.070 0.300
C3 SI1 #1 N1 1 19 8 0 109.535 -1.986 0.041 -0.061 0.300
C1 SI1 #1 C2 1 19 1 0 109.917 -3.422 0.041 -0.105 0.300
C2 SI1 #1 C1 1 19 1 0 109.917 -3.422 0.040 -0.102 0.300
C1 SI1 #1 C3 1 19 1 0 109.135 -4.204 0.041 -0.130 0.300
C3 SI1 #1 C1 1 19 1 0 109.135 -4.204 0.041 -0.129 0.300
C2 SI1 #1 C3 1 19 1 0 109.918 -3.421 0.040 -0.102 0.300
C3 SI1 #1 C2 1 19 1 0 109.918 -3.421 0.041 -0.105 0.300
SI1 N1 #2 C4 19 8 1 0 120.633 -2.126 0.047 -0.126 0.500
C4 N1 #2 SI1 1 8 19 0 120.633 -2.126 0.021 -0.034 0.300
SI1 N1 #2 C5 19 8 1 0 120.635 -2.124 0.047 -0.125 0.500
C5 N1 #2 SI1 1 8 19 0 120.635 -2.124 0.021 -0.034 0.300
C4 N1 #2 C5 1 8 1 0 107.985 0.967 0.021 0.016 0.312
C5 N1 #2 C4 1 8 1 0 107.985 0.967 0.021 0.016 0.312
SI1 C1 #3 H11 19 1 5 0 110.542 -2.653 0.041 -0.095 0.350
H11 C1 #3 SI1 5 1 19 0 110.542 -2.653 0.001 0.000 0.050
SI1 C1 #3 H12 19 1 5 0 111.181 -2.014 0.041 -0.072 0.350
H12 C1 #3 SI1 5 1 19 0 111.181 -2.014 0.001 0.000 0.050
SI1 C1 #3 H13 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350
H13 C1 #3 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050
H11 C1 #3 H12 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
H12 C1 #3 H11 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
H11 C1 #3 H13 5 1 5 0 108.021 -0.815 0.001 0.000 0.115
H13 C1 #3 H11 5 1 5 0 108.021 -0.815 0.001 0.000 0.115
H12 C1 #3 H13 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
H13 C1 #3 H12 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
SI1 C2 #4 H21 19 1 5 0 110.663 -2.532 0.040 -0.088 0.350
H21 C2 #4 SI1 5 1 19 0 110.663 -2.532 0.001 0.000 0.050
SI1 C2 #4 H22 19 1 5 0 110.954 -2.241 0.040 -0.078 0.350
H22 C2 #4 SI1 5 1 19 0 110.954 -2.241 0.001 0.000 0.050
SI1 C2 #4 H23 19 1 5 0 110.956 -2.239 0.040 -0.078 0.350
H23 C2 #4 SI1 5 1 19 0 110.956 -2.239 0.001 0.000 0.050
H21 C2 #4 H22 5 1 5 0 108.012 -0.824 0.001 0.000 0.115
H22 C2 #4 H21 5 1 5 0 108.012 -0.824 0.001 0.000 0.115
H21 C2 #4 H23 5 1 5 0 108.011 -0.825 0.001 0.000 0.115
H23 C2 #4 H21 5 1 5 0 108.011 -0.825 0.001 0.000 0.115
H22 C2 #4 H23 5 1 5 0 108.127 -0.709 0.001 0.000 0.115
H23 C2 #4 H22 5 1 5 0 108.127 -0.709 0.001 0.000 0.115
SI1 C3 #5 H31 19 1 5 0 110.543 -2.652 0.041 -0.095 0.350
H31 C3 #5 SI1 5 1 19 0 110.543 -2.652 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 110.896 -2.299 0.041 -0.083 0.350
H32 C3 #5 SI1 5 1 19 0 110.896 -2.299 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 111.180 -2.015 0.041 -0.072 0.350
H33 C3 #5 SI1 5 1 19 0 111.180 -2.015 0.001 0.000 0.050
H31 C3 #5 H32 5 1 5 0 108.021 -0.815 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 108.021 -0.815 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
H32 C3 #5 H33 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
N1 C4 #6 H41 8 1 5 0 111.513 1.216 0.021 0.023 0.358
H41 C4 #6 N1 5 1 8 0 111.513 1.216 0.003 0.000 0.027
N1 C4 #6 H42 8 1 5 0 111.255 0.958 0.021 0.018 0.358
H42 C4 #6 N1 5 1 8 0 111.255 0.958 0.004 0.000 0.027
N1 C4 #6 H43 8 1 5 0 111.481 1.184 0.021 0.023 0.358
H43 C4 #6 N1 5 1 8 0 111.481 1.184 0.003 0.000 0.027
H41 C4 #6 H42 5 1 5 0 105.746 -3.090 0.003 -0.003 0.115
H42 C4 #6 H41 5 1 5 0 105.746 -3.090 0.004 -0.003 0.115
H41 C4 #6 H43 5 1 5 0 108.220 -0.616 0.003 -0.001 0.115
H43 C4 #6 H41 5 1 5 0 108.220 -0.616 0.003 -0.001 0.115
H42 C4 #6 H43 5 1 5 0 108.391 -0.445 0.004 0.000 0.115
H43 C4 #6 H42 5 1 5 0 108.391 -0.445 0.003 0.000 0.115
N1 C5 #7 H51 8 1 5 0 111.513 1.216 0.021 0.023 0.358
H51 C5 #7 N1 5 1 8 0 111.513 1.216 0.003 0.000 0.027
N1 C5 #7 H52 8 1 5 0 111.477 1.180 0.021 0.023 0.358
H52 C5 #7 N1 5 1 8 0 111.477 1.180 0.003 0.000 0.027
N1 C5 #7 H53 8 1 5 0 111.257 0.960 0.021 0.018 0.358
H53 C5 #7 N1 5 1 8 0 111.257 0.960 0.004 0.000 0.027
H51 C5 #7 H52 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115
H52 C5 #7 H51 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115
H51 C5 #7 H53 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115
H53 C5 #7 H51 5 1 5 0 105.750 -3.086 0.004 -0.003 0.115
H52 C5 #7 H53 5 1 5 0 108.387 -0.449 0.003 0.000 0.115
H53 C5 #7 H52 5 1 5 0 108.387 -0.449 0.004 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.0406
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
SI1 N1 C4 C5 #7 19 8 1 1 -33.457 0.000 0.000
SI1 N1 C5 C4 #6 19 8 1 1 33.457 0.000 0.000
C4 N1 C5 SI1 #1 1 8 1 19 -29.917 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 N1 #2 C4 #6 H41 19 8 1 5 0 -47.183 -0.107 0.000 -0.300 0.500
SI1 N1 #2 C4 #6 H42 19 8 1 5 0 -164.977 0.053 0.000 -0.300 0.500
SI1 N1 #2 C4 #6 H43 19 8 1 5 0 73.900 -0.214 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H51 19 8 1 5 0 47.181 -0.107 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H52 19 8 1 5 0 -73.901 -0.214 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H53 19 8 1 5 0 164.982 0.053 0.000 -0.300 0.500
N1 SI1 #1 C1 #3 H11 8 19 1 5 0 -176.046 0.002 0.000 0.000 0.150
N1 SI1 #1 C1 #3 H12 8 19 1 5 0 64.207 0.002 0.000 0.000 0.150
N1 SI1 #1 C1 #3 H13 8 19 1 5 0 -56.264 0.001 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H21 8 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H22 8 19 1 5 0 60.115 0.000 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H23 8 19 1 5 0 -60.111 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H31 8 19 1 5 0 176.046 0.002 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H32 8 19 1 5 0 56.264 0.001 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H33 8 19 1 5 0 -64.207 0.002 0.000 0.000 0.150
C1 SI1 #1 N1 #2 C4 1 19 8 1 0 169.757 0.016 0.000 0.000 0.225
C1 SI1 #1 N1 #2 C5 1 19 8 1 0 -50.089 0.015 0.000 0.000 0.225
C1 SI1 #1 C2 #4 H21 1 19 1 5 0 -60.070 0.000 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -179.957 0.000 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H23 1 19 1 5 0 59.817 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H31 1 19 1 5 0 56.137 0.002 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.646 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H33 1 19 1 5 0 175.883 0.002 0.000 0.000 0.150
C2 SI1 #1 N1 #2 C4 1 19 8 1 0 -70.076 0.015 0.000 0.000 0.225
C2 SI1 #1 N1 #2 C5 1 19 8 1 0 70.077 0.015 0.000 0.000 0.225
C2 SI1 #1 C1 #3 H11 1 19 1 5 0 64.479 0.002 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H12 1 19 1 5 0 -55.268 0.002 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -175.739 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -64.477 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H32 1 19 1 5 0 175.740 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H33 1 19 1 5 0 55.269 0.002 0.000 0.000 0.150
C3 SI1 #1 N1 #2 C4 1 19 8 1 0 50.092 0.015 0.000 0.000 0.225
C3 SI1 #1 N1 #2 C5 1 19 8 1 0 -169.754 0.016 0.000 0.000 0.225
C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -56.135 0.002 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -175.883 0.002 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H13 1 19 1 5 0 63.646 0.001 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H21 1 19 1 5 0 60.071 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H22 1 19 1 5 0 -59.816 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H23 1 19 1 5 0 179.958 0.000 0.000 0.000 0.150
C4 N1 #2 C5 #7 H51 1 8 1 5 0 -168.244 0.040 0.393 -0.385 0.562
C4 N1 #2 C5 #7 H52 1 8 1 5 0 70.674 -0.039 0.393 -0.385 0.562
C4 N1 #2 C5 #7 H53 1 8 1 5 0 -50.443 0.127 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H41 1 8 1 5 0 168.242 0.040 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H42 1 8 1 5 0 50.447 0.127 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H43 1 8 1 5 0 -70.675 -0.039 0.393 -0.385 0.562
TOTAL TORSION STRAIN ENERGY = -0.1551
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.202 5.533 16.772 -11.238 -8.580 -0.155
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 C1 #3 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068
C4 #6 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068
C4 #6 C3 #5 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068
C5 #7 C1 #3 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068
C5 #7 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068
C5 #7 C3 #5 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068
H11 #8 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028
H11 #8 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028
H11 #8 C3 #5 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028
H12 #9 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028
H12 #9 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H12 #9 C5 #7 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #10 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028
H13 #10 C3 #5 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H13 #10 C5 #7 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H21 #11 N1 #2 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028
H21 #11 C1 #3 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H21 #11 C3 #5 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H21 #11 H11 #8 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H22 #12 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028
H22 #12 C3 #5 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028
H22 #12 C4 #6 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #13 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028
H23 #13 C1 #3 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028
H23 #13 C5 #7 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #13 H12 #9 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H31 #14 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028
H31 #14 C1 #3 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028
H31 #14 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028
H31 #14 H11 #8 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022
H31 #14 H21 #11 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H32 #15 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028
H32 #15 C1 #3 3.290 -0.015 0.086 -0.101 0.000 3.599 0.028
H32 #15 C4 #6 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H33 #16 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028
H33 #16 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H33 #16 C4 #6 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H33 #16 H22 #12 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H41 #17 SI1 #1 2.976 1.299 2.005 -0.707 0.000 4.290 0.033
H41 #17 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028
H41 #17 C3 #5 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H41 #17 C5 #7 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H41 #17 H32 #15 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022
H41 #17 H33 #16 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H42 #18 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033
H42 #18 C5 #7 2.566 0.809 1.309 -0.500 0.000 3.599 0.028
H43 #19 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033
H43 #19 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H43 #19 C5 #7 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H43 #19 H22 #12 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H51 #20 SI1 #1 2.976 1.299 2.005 -0.707 0.000 4.290 0.033
H51 #20 C1 #3 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H51 #20 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028
H51 #20 C4 #6 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H51 #20 H12 #9 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H51 #20 H13 #10 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022
H52 #21 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033
H52 #21 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H52 #21 C4 #6 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H52 #21 H23 #13 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H52 #21 H42 #18 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
H52 #21 H43 #19 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H53 #22 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033
H53 #22 C4 #6 2.566 0.809 1.309 -0.500 0.000 3.599 0.028
H53 #22 H42 #18 2.260 0.277 0.530 -0.253 0.000 2.970 0.022
H53 #22 H43 #19 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DICYOD
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12
O1 #5 7 O2 #6 7 N1 #7 9 N2 #8 40
C1 #9 3 C2 #10 1 C3 #11 3 C4 #12 3
C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1
H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5
H63 #21 5 H71 #22 5 H72 #23 5 H81 #24 5
H82 #25 5 H83 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL
O1 #5 O=C O2 #6 O=CN N1 #7 N=C N2 #8 NC=N
C1 #9 C=O C2 #10 CR C3 #11 C=ON C4 #12 C=N
C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR
H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC
H63 #21 HC H71 #22 HC H72 #23 HC H81 #24 HC
H82 #25 HC H83 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.209 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.209
O1 #5 -0.570 O2 #6 -0.570 N1 #7 -0.661 N2 #8 -0.788
C1 #9 0.718 C2 #10 0.702 C3 #11 0.720 C4 #12 0.709
C5 #13 0.369 C6 #14 0.000 C7 #15 0.369 C8 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000
O1 #5 0.000 O2 #6 0.000 N1 #7 0.000 N2 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 14.86818
Bond Stretching 2.29411
Angle Bending 7.87874
Out-of-Plane Bending 0.19994
Stretch-Bend 0.44550
Bond Torsion
Rotatable Bonds 2.83013
Ring Bonds 0.00000
Total Torsion 2.83013
Nonbonded
vdW Repulsion 55.67940
vdW Attraction -35.18158
Net vdW 20.49781
Electrostatic -19.27805
RMS gradient = 2.09E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #9 12 3 0 1.759 1.715 0.044 0.432 3.449
CL2 #2 C2 #10 12 1 0 1.804 1.773 0.031 0.193 2.974
CL3 #3 C2 #10 12 1 0 1.796 1.773 0.023 0.112 2.974
CL4 #4 C4 #12 12 3 0 1.730 1.715 0.015 0.053 3.449
O1 #5 C1 #9 7 3 0 1.231 1.222 0.009 0.076 12.950
O2 #6 C3 #11 7 3 0 1.229 1.222 0.007 0.040 12.950
N1 #7 C3 #11 9 3 1 1.378 1.364 0.014 0.084 6.273
N1 #7 C4 #12 9 3 0 1.301 1.290 0.011 0.079 10.077
N2 #8 C4 #12 40 3 0 1.388 1.370 0.018 0.131 6.110
N2 #8 C5 #13 40 1 0 1.465 1.446 0.019 0.121 4.922
N2 #8 C7 #15 40 1 0 1.468 1.446 0.022 0.160 4.922
C1 #9 C2 #10 3 1 0 1.523 1.492 0.031 0.281 4.190
C2 #10 C3 #11 1 3 0 1.530 1.492 0.038 0.407 4.190
C5 #13 C6 #14 1 1 0 1.521 1.508 0.013 0.051 4.258
C5 #13 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #13 H52 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #14 H61 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H62 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H63 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #15 C8 #16 1 1 0 1.521 1.508 0.013 0.050 4.258
C7 #15 H71 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #15 H72 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #16 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #16 H82 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #16 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.2941
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 N1 #7 C4 3 9 3 1 119.414 111.488 7.926 1.567 1.204
C4 N2 #8 C5 3 40 1 0 124.579 118.319 6.260 0.827 1.007
C4 N2 #8 C7 3 40 1 0 120.106 118.319 1.787 0.070 1.007
C5 N2 #8 C7 1 40 1 0 115.293 113.703 1.590 0.058 1.064
CL1 C1 #9 O1 12 3 7 0 122.617 130.049 -7.432 1.253 0.984
CL1 C1 #9 C2 12 3 1 0 113.647 113.972 -0.325 0.002 1.007
O1 C1 #9 C2 7 3 1 0 123.705 124.410 -0.705 0.010 0.938
CL2 C2 #10 CL3 12 1 12 0 107.214 110.422 -3.208 0.253 1.096
CL2 C2 #10 C1 12 1 3 0 110.315 106.064 4.251 0.437 1.136
CL2 C2 #10 C3 12 1 3 0 107.828 106.064 1.764 0.077 1.136
CL3 C2 #10 C1 12 1 3 0 108.072 106.064 2.008 0.099 1.136
CL3 C2 #10 C3 12 1 3 0 111.361 106.064 5.297 0.673 1.136
C1 C2 #10 C3 3 1 3 0 111.954 111.746 0.208 0.001 0.974
O2 C3 #11 N1 7 3 9 1 122.012 127.084 -5.072 0.670 1.147
O2 C3 #11 C2 7 3 1 0 123.316 124.410 -1.094 0.025 0.938
N1 C3 #11 C2 9 3 1 1 114.490 115.132 -0.642 0.009 1.038
CL4 C4 #12 N1 12 3 9 0 121.476 118.046 3.430 0.266 1.056
CL4 C4 #12 N2 12 3 40 0 116.889 115.284 1.605 0.061 1.095
N1 C4 #12 N2 9 3 40 0 121.610 128.078 -6.468 0.809 0.844
N2 C5 #13 C6 40 1 1 0 110.657 108.678 1.979 0.096 1.130
N2 C5 #13 H51 40 1 5 0 110.074 109.870 0.204 0.001 0.719
N2 C5 #13 H52 40 1 5 0 111.634 109.870 1.764 0.048 0.719
C6 C5 #13 H51 1 1 5 0 108.726 110.549 -1.823 0.047 0.636
C6 C5 #13 H52 1 1 5 0 110.569 110.549 0.020 0.000 0.636
H51 C5 #13 H52 5 1 5 0 105.000 108.836 -3.836 0.171 0.516
C5 C6 #14 H61 1 1 5 0 111.664 110.549 1.115 0.017 0.636
C5 C6 #14 H62 1 1 5 0 110.229 110.549 -0.320 0.001 0.636
C5 C6 #14 H63 1 1 5 0 111.035 110.549 0.486 0.003 0.636
H61 C6 #14 H62 5 1 5 0 108.088 108.836 -0.748 0.006 0.516
H61 C6 #14 H63 5 1 5 0 107.623 108.836 -1.213 0.017 0.516
H62 C6 #14 H63 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
N2 C7 #15 C8 40 1 1 0 110.643 108.678 1.965 0.094 1.130
N2 C7 #15 H71 40 1 5 0 110.764 109.870 0.894 0.013 0.719
N2 C7 #15 H72 40 1 5 0 110.386 109.870 0.516 0.004 0.719
C8 C7 #15 H71 1 1 5 0 110.041 110.549 -0.508 0.004 0.636
C8 C7 #15 H72 1 1 5 0 109.234 110.549 -1.315 0.024 0.636
H71 C7 #15 H72 5 1 5 0 105.649 108.836 -3.187 0.117 0.516
C7 C8 #16 H81 1 1 5 0 111.400 110.549 0.851 0.010 0.636
C7 C8 #16 H82 1 1 5 0 110.254 110.549 -0.295 0.001 0.636
C7 C8 #16 H83 1 1 5 0 111.105 110.549 0.556 0.004 0.636
H81 C8 #16 H82 5 1 5 0 108.071 108.836 -0.765 0.007 0.516
H81 C8 #16 H83 5 1 5 0 107.737 108.836 -1.099 0.014 0.516
H82 C8 #16 H83 5 1 5 0 108.145 108.836 -0.691 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8787
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 N1 #7 C4 3 9 3 1 119.414 7.926 0.014 0.083 0.300
C4 N1 #7 C3 3 9 3 1 119.414 7.926 0.011 0.063 0.300
C4 N2 #8 C5 3 40 1 0 124.579 6.260 0.018 0.083 0.300
C5 N2 #8 C4 1 40 3 0 124.579 6.260 0.019 0.089 0.300
C4 N2 #8 C7 3 40 1 0 120.106 1.787 0.018 0.024 0.300
C7 N2 #8 C4 1 40 3 0 120.106 1.787 0.022 0.029 0.300
C5 N2 #8 C7 1 40 1 0 115.293 1.590 0.019 0.023 0.300
C7 N2 #8 C5 1 40 1 0 115.293 1.590 0.022 0.026 0.300
CL1 C1 #9 O1 12 3 7 0 122.617 -7.432 0.044 -0.407 0.500
O1 C1 #9 CL1 7 3 12 0 122.617 -7.432 0.009 -0.051 0.300
CL1 C1 #9 C2 12 3 1 0 113.647 -0.325 0.044 -0.018 0.500
C2 C1 #9 CL1 1 3 12 0 113.647 -0.325 0.031 -0.008 0.300
O1 C1 #9 C2 7 3 1 0 123.705 -0.705 0.009 -0.014 0.856
C2 C1 #9 O1 1 3 7 0 123.705 -0.705 0.031 -0.009 0.154
CL2 C2 #10 CL3 12 1 12 0 107.214 -3.208 0.031 -0.127 0.508
CL3 C2 #10 CL2 12 1 12 0 107.214 -3.208 0.023 -0.096 0.508
CL2 C2 #10 C1 12 1 3 0 110.315 4.251 0.031 0.166 0.500
C1 C2 #10 CL2 3 1 12 0 110.315 4.251 0.031 0.101 0.300
CL2 C2 #10 C3 12 1 3 0 107.828 1.764 0.031 0.069 0.500
C3 C2 #10 CL2 3 1 12 0 107.828 1.764 0.038 0.051 0.300
CL3 C2 #10 C1 12 1 3 0 108.072 2.008 0.023 0.059 0.500
C1 C2 #10 CL3 3 1 12 0 108.072 2.008 0.031 0.048 0.300
CL3 C2 #10 C3 12 1 3 0 111.361 5.297 0.023 0.156 0.500
C3 C2 #10 CL3 3 1 12 0 111.361 5.297 0.038 0.152 0.300
C1 C2 #10 C3 3 1 3 0 111.954 0.208 0.031 0.005 0.300
C3 C2 #10 C1 3 1 3 0 111.954 0.208 0.038 0.006 0.300
O2 C3 #11 N1 7 3 9 2 122.012 -5.072 0.007 -0.025 0.300
N1 C3 #11 O2 9 3 7 2 122.012 -5.072 0.014 -0.053 0.300
O2 C3 #11 C2 7 3 1 0 123.316 -1.094 0.007 -0.016 0.856
C2 C3 #11 O2 1 3 7 0 123.316 -1.094 0.038 -0.016 0.154
N1 C3 #11 C2 9 3 1 2 114.490 -0.642 0.014 -0.007 0.300
C2 C3 #11 N1 1 3 9 2 114.490 -0.642 0.038 -0.018 0.300
CL4 C4 #12 N1 12 3 9 0 121.476 3.430 0.015 0.064 0.500
N1 C4 #12 CL4 9 3 12 0 121.476 3.430 0.011 0.027 0.300
CL4 C4 #12 N2 12 3 40 0 116.889 1.605 0.015 0.030 0.500
N2 C4 #12 CL4 40 3 12 0 116.889 1.605 0.018 0.021 0.300
N1 C4 #12 N2 9 3 40 0 121.610 -6.468 0.011 -0.117 0.680
N2 C4 #12 N1 40 3 9 0 121.610 -6.468 0.018 -0.074 0.260
N2 C5 #13 C6 40 1 1 0 110.657 1.979 0.019 0.028 0.300
C6 C5 #13 N2 1 1 40 0 110.657 1.979 0.013 0.020 0.300
N2 C5 #13 H51 40 1 5 0 110.074 0.204 0.019 0.003 0.335
H51 C5 #13 N2 5 1 40 0 110.074 0.204 0.004 0.000 0.023
N2 C5 #13 H52 40 1 5 0 111.634 1.764 0.019 0.028 0.335
H52 C5 #13 N2 5 1 40 0 111.634 1.764 0.002 0.000 0.023
C6 C5 #13 H51 1 1 5 0 108.726 -1.823 0.013 -0.014 0.227
H51 C5 #13 C6 5 1 1 0 108.726 -1.823 0.004 -0.001 0.070
C6 C5 #13 H52 1 1 5 0 110.569 0.020 0.013 0.000 0.227
H52 C5 #13 C6 5 1 1 0 110.569 0.020 0.002 0.000 0.070
H51 C5 #13 H52 5 1 5 0 105.000 -3.836 0.004 -0.005 0.115
H52 C5 #13 H51 5 1 5 0 105.000 -3.836 0.002 -0.002 0.115
C5 C6 #14 H61 1 1 5 0 111.664 1.115 0.013 0.008 0.227
H61 C6 #14 C5 5 1 1 0 111.664 1.115 0.001 0.000 0.070
C5 C6 #14 H62 1 1 5 0 110.229 -0.320 0.013 -0.002 0.227
H62 C6 #14 C5 5 1 1 0 110.229 -0.320 0.001 0.000 0.070
C5 C6 #14 H63 1 1 5 0 111.035 0.486 0.013 0.004 0.227
H63 C6 #14 C5 5 1 1 0 111.035 0.486 0.002 0.000 0.070
H61 C6 #14 H62 5 1 5 0 108.088 -0.748 0.001 0.000 0.115
H62 C6 #14 H61 5 1 5 0 108.088 -0.748 0.001 0.000 0.115
H61 C6 #14 H63 5 1 5 0 107.623 -1.213 0.001 0.000 0.115
H63 C6 #14 H61 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
H62 C6 #14 H63 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H63 C6 #14 H62 5 1 5 0 108.065 -0.771 0.002 0.000 0.115
N2 C7 #15 C8 40 1 1 0 110.643 1.965 0.022 0.032 0.300
C8 C7 #15 N2 1 1 40 0 110.643 1.965 0.013 0.019 0.300
N2 C7 #15 H71 40 1 5 0 110.764 0.894 0.022 0.016 0.335
H71 C7 #15 N2 5 1 40 0 110.764 0.894 0.003 0.000 0.023
N2 C7 #15 H72 40 1 5 0 110.386 0.516 0.022 0.009 0.335
H72 C7 #15 N2 5 1 40 0 110.386 0.516 0.004 0.000 0.023
C8 C7 #15 H71 1 1 5 0 110.041 -0.508 0.013 -0.004 0.227
H71 C7 #15 C8 5 1 1 0 110.041 -0.508 0.003 0.000 0.070
C8 C7 #15 H72 1 1 5 0 109.234 -1.315 0.013 -0.010 0.227
H72 C7 #15 C8 5 1 1 0 109.234 -1.315 0.004 -0.001 0.070
H71 C7 #15 H72 5 1 5 0 105.649 -3.187 0.003 -0.003 0.115
H72 C7 #15 H71 5 1 5 0 105.649 -3.187 0.004 -0.004 0.115
C7 C8 #16 H81 1 1 5 0 111.400 0.851 0.013 0.006 0.227
H81 C8 #16 C7 5 1 1 0 111.400 0.851 0.002 0.000 0.070
C7 C8 #16 H82 1 1 5 0 110.254 -0.295 0.013 -0.002 0.227
H82 C8 #16 C7 5 1 1 0 110.254 -0.295 0.001 0.000 0.070
C7 C8 #16 H83 1 1 5 0 111.105 0.556 0.013 0.004 0.227
H83 C8 #16 C7 5 1 1 0 111.105 0.556 0.002 0.000 0.070
H81 C8 #16 H82 5 1 5 0 108.071 -0.765 0.002 0.000 0.115
H82 C8 #16 H81 5 1 5 0 108.071 -0.765 0.001 0.000 0.115
H81 C8 #16 H83 5 1 5 0 107.737 -1.099 0.002 -0.001 0.115
H83 C8 #16 H81 5 1 5 0 107.737 -1.099 0.002 -0.001 0.115
H82 C8 #16 H83 5 1 5 0 108.145 -0.691 0.001 0.000 0.115
H83 C8 #16 H82 5 1 5 0 108.145 -0.691 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4455
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 C5 C7 #15 3 40 1 1 -1.555 0.000 -0.005
C4 N2 C7 C5 #13 3 40 1 1 1.480 0.000 -0.005
C5 N2 C7 C4 #12 1 40 1 3 -1.416 0.000 -0.005
CL1 C1 O1 C2 #10 12 3 7 1 -1.781 0.009 0.130
CL1 C1 C2 O1 #5 12 3 1 7 1.637 0.008 0.130
O1 C1 C2 CL1 #1 7 3 1 12 -1.803 0.009 0.130
O2 C3 N1 C2 #10 7 3 9 1 -4.312 0.053 0.130
O2 C3 C2 N1 #7 7 3 1 9 4.375 0.055 0.130
N1 C3 C2 O2 #6 9 3 1 7 -4.017 0.046 0.130
CL4 C4 N1 N2 #8 12 3 9 40 -1.596 0.007 0.130
CL4 C4 N2 N1 #7 12 3 40 9 1.526 0.007 0.130
N1 C4 N2 CL4 #4 9 3 40 12 -1.599 0.007 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1999
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #9 C2 #10 CL2 12 3 1 12 0 170.811 0.027 0.000 0.400 0.300
CL1 C1 #9 C2 #10 CL3 12 3 1 12 0 -72.270 0.393 0.000 0.400 0.300
CL1 C1 #9 C2 #10 C3 12 3 1 3 0 50.730 0.257 0.000 0.400 0.300
CL2 C2 #10 C1 #9 O1 12 1 3 7 0 -11.158 0.382 0.000 0.400 0.400
CL2 C2 #10 C3 #11 O2 12 1 3 7 0 119.827 0.701 0.000 0.400 0.400
CL2 C2 #10 C3 #11 N1 12 1 3 9 2 -64.982 0.416 0.000 0.500 0.350
CL3 C2 #10 C1 #9 O1 12 1 3 7 0 105.762 0.717 0.000 0.400 0.400
CL3 C2 #10 C3 #11 O2 12 1 3 7 0 2.467 0.399 0.000 0.400 0.400
CL3 C2 #10 C3 #11 N1 12 1 3 9 2 177.658 0.002 0.000 0.500 0.350
CL4 C4 #12 N1 #7 C3 12 3 9 3 0 -3.185 0.049 0.000 16.000 0.000
CL4 C4 #12 N2 #8 C5 12 3 40 1 0 2.417 0.007 0.000 3.900 0.000
CL4 C4 #12 N2 #8 C7 12 3 40 1 0 -179.381 0.000 0.000 3.900 0.000
O1 C1 #9 C2 #10 C3 7 3 1 3 0 -131.239 0.593 0.000 0.400 0.400
O2 C3 #11 N1 #7 C4 7 3 9 3 1 -66.377 1.511 0.000 1.800 0.000
O2 C3 #11 C2 #10 C1 7 3 1 3 0 -118.650 0.708 0.000 0.400 0.400
N1 C3 #11 C2 #10 C1 9 3 1 3 2 56.541 0.351 0.000 0.500 0.350
N1 C4 #12 N2 #8 C5 9 3 40 1 0 -179.376 0.000 0.000 3.900 0.000
N1 C4 #12 N2 #8 C7 9 3 40 1 0 -1.173 0.002 0.000 3.900 0.000
N2 C4 #12 N1 #7 C3 40 3 9 3 0 178.689 0.008 0.000 16.000 0.000
N2 C5 #13 C6 #14 H61 40 1 1 5 0 60.588 0.000 0.000 0.000 0.300
N2 C5 #13 C6 #14 H62 40 1 1 5 0 -179.252 0.000 0.000 0.000 0.300
N2 C5 #13 C6 #14 H63 40 1 1 5 0 -59.531 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H81 40 1 1 5 0 60.826 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H82 40 1 1 5 0 -179.191 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H83 40 1 1 5 0 -59.307 0.000 0.000 0.000 0.300
C2 C3 #11 N1 #7 C4 1 3 9 3 1 118.362 1.394 0.000 1.800 0.000
C4 N2 #8 C5 #13 C6 3 40 1 1 0 -87.965 0.112 0.000 0.000 0.250
C4 N2 #8 C5 #13 H51 3 40 1 5 0 151.831 0.113 0.000 0.000 0.250
C4 N2 #8 C5 #13 H52 3 40 1 5 0 35.640 0.089 0.000 0.000 0.250
C4 N2 #8 C7 #15 C8 3 40 1 1 0 -84.528 0.090 0.000 0.000 0.250
C4 N2 #8 C7 #15 H71 3 40 1 5 0 37.780 0.075 0.000 0.000 0.250
C4 N2 #8 C7 #15 H72 3 40 1 5 0 154.438 0.096 0.000 0.000 0.250
C5 N2 #8 C7 #15 C8 1 40 1 1 0 93.835 0.150 0.000 0.000 0.250
C5 N2 #8 C7 #15 H71 1 40 1 5 0 -143.857 0.165 0.000 0.000 0.250
C5 N2 #8 C7 #15 H72 1 40 1 5 0 -27.199 0.143 0.000 0.000 0.250
C6 C5 #13 N2 #8 C7 1 1 40 1 0 93.755 0.149 0.000 0.000 0.250
C7 N2 #8 C5 #13 H51 1 40 1 5 0 -26.449 0.148 0.000 0.000 0.250
C7 N2 #8 C5 #13 H52 1 40 1 5 0 -142.640 0.172 0.000 0.000 0.250
H51 C5 #13 C6 #14 H61 5 1 1 5 0 -178.407 0.000 0.284 -1.386 0.314
H51 C5 #13 C6 #14 H62 5 1 1 5 0 -58.247 -0.785 0.284 -1.386 0.314
H51 C5 #13 C6 #14 H63 5 1 1 5 0 61.475 -0.860 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H61 5 1 1 5 0 -63.628 -0.905 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H62 5 1 1 5 0 56.532 -0.742 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H63 5 1 1 5 0 176.253 -0.003 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H81 5 1 1 5 0 -61.904 -0.869 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H82 5 1 1 5 0 58.079 -0.781 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H83 5 1 1 5 0 177.963 -0.001 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H81 5 1 1 5 0 -177.459 -0.001 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H82 5 1 1 5 0 -57.476 -0.766 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H83 5 1 1 5 0 62.408 -0.880 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.8301
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
4.050 20.498 55.679 -35.182 -19.278 2.830
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL2 #2 CL1 #1 4.358 -0.243 0.121 -0.364 3.425 4.089 0.276
CL3 #3 CL1 #1 3.406 0.737 2.550 -1.813 4.368 4.089 0.276
CL4 #4 CL2 #2 3.739 -0.143 0.847 -0.990 5.312 4.089 0.276
CL4 #4 CL3 #3 5.005 -0.127 0.019 -0.146 3.982 4.089 0.276
O1 #5 CL2 #2 2.922 1.676 3.197 -1.521 13.853 3.845 0.128
O1 #5 CL3 #3 3.543 -0.080 0.358 -0.438 11.457 3.845 0.128
O2 #6 CL1 #1 3.626 -0.107 0.269 -0.377 10.762 3.845 0.128
O2 #6 CL2 #2 3.655 -0.114 0.244 -0.357 11.111 3.845 0.128
O2 #6 CL3 #3 2.932 1.598 3.085 -1.487 13.806 3.845 0.128
O2 #6 CL4 #4 3.061 0.829 1.956 -1.127 12.715 3.845 0.128
N1 #7 CL1 #1 3.507 0.007 0.605 -0.597 12.896 3.952 0.137
N1 #7 CL2 #2 3.121 1.012 2.281 -1.269 15.055 3.952 0.137
N1 #7 CL3 #3 4.019 -0.135 0.111 -0.246 11.731 3.952 0.137
N1 #7 O1 #5 3.730 -0.070 0.055 -0.126 33.099 3.655 0.072
N2 #8 CL2 #2 4.585 -0.090 0.023 -0.113 16.377 3.995 0.139
N2 #8 O2 #6 4.229 -0.047 0.013 -0.060 34.863 3.717 0.070
C1 #9 O2 #6 3.484 -0.042 0.180 -0.222 -28.840 3.776 0.066
C1 #9 N1 #7 2.958 0.900 1.717 -0.816 -39.298 3.892 0.069
C2 #10 CL4 #4 3.938 -0.135 0.175 -0.309 -12.216 4.017 0.136
C3 #11 CL1 #1 3.092 1.602 3.141 -1.539 -11.928 4.038 0.136
C3 #11 CL4 #4 2.895 3.702 6.048 -2.347 -12.728 4.038 0.136
C3 #11 O1 #5 3.564 -0.055 0.136 -0.192 -28.284 3.776 0.066
C3 #11 N2 #8 3.604 -0.037 0.212 -0.249 -38.683 3.938 0.070
C4 #12 CL1 #1 4.808 -0.073 0.014 -0.087 -10.129 4.038 0.136
C4 #12 CL2 #2 3.566 0.024 0.638 -0.614 -18.884 4.038 0.136
C4 #12 CL3 #3 4.923 -0.064 0.010 -0.074 -13.729 4.038 0.136
C4 #12 O2 #6 2.922 0.661 1.352 -0.691 -33.862 3.776 0.066
C4 #12 C1 #9 4.143 -0.064 0.041 -0.105 40.320 3.984 0.068
C4 #12 C2 #10 3.428 0.055 0.403 -0.347 35.645 3.961 0.068
C5 #13 CL4 #4 3.021 2.043 3.765 -1.722 -6.257 4.017 0.136
C5 #13 N1 #7 3.710 -0.065 0.117 -0.182 -16.159 3.867 0.069
C6 #14 CL4 #4 3.538 0.034 0.655 -0.622 0.000 4.017 0.136
C6 #14 N1 #7 4.452 -0.044 0.011 -0.055 0.000 3.867 0.069
C6 #14 C4 #12 3.316 0.160 0.591 -0.431 0.000 3.961 0.068
C7 #15 CL4 #4 4.044 -0.136 0.125 -0.260 -4.693 4.017 0.136
C7 #15 N1 #7 2.810 1.601 2.693 -1.092 -21.244 3.867 0.069
C7 #15 C3 #11 4.187 -0.061 0.033 -0.094 20.826 3.961 0.068
C7 #15 C6 #14 3.308 0.147 0.568 -0.421 0.000 3.938 0.068
C8 #16 CL4 #4 4.753 -0.075 0.015 -0.090 0.000 4.017 0.136
C8 #16 N1 #7 3.361 0.045 0.391 -0.345 0.000 3.867 0.069
C8 #16 C4 #12 3.230 0.285 0.795 -0.510 0.000 3.961 0.068
C8 #16 C5 #13 3.309 0.146 0.566 -0.421 0.000 3.938 0.068
C8 #16 C6 #14 4.495 -0.045 0.012 -0.057 0.000 3.938 0.068
H51 #17 CL4 #4 4.038 -0.043 0.018 -0.061 0.000 3.713 0.053
H51 #17 C4 #12 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H51 #17 C7 #15 2.543 0.895 1.424 -0.529 0.000 3.599 0.028
H51 #17 C8 #16 3.065 0.041 0.201 -0.160 0.000 3.599 0.028
H52 #18 CL4 #4 2.674 1.351 2.228 -0.877 0.000 3.713 0.053
H52 #18 C4 #12 2.740 0.398 0.739 -0.341 0.000 3.633 0.027
H52 #18 C7 #15 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H61 #19 CL4 #4 3.022 0.229 0.629 -0.401 0.000 3.713 0.053
H61 #19 N2 #8 2.740 0.329 0.655 -0.326 0.000 3.563 0.030
H61 #19 C4 #12 3.145 0.022 0.163 -0.140 0.000 3.633 0.027
H61 #19 C7 #15 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028
H61 #19 H51 #17 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H61 #19 H52 #18 2.548 0.025 0.141 -0.117 0.000 2.970 0.022
H62 #20 N2 #8 3.404 -0.027 0.053 -0.080 0.000 3.563 0.030
H62 #20 H51 #17 2.466 0.062 0.206 -0.144 0.000 2.970 0.022
H62 #20 H52 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H63 #21 N2 #8 2.723 0.360 0.699 -0.340 0.000 3.563 0.030
H63 #21 C4 #12 3.714 -0.027 0.021 -0.047 0.000 3.633 0.027
H63 #21 C7 #15 3.107 0.025 0.172 -0.146 0.000 3.599 0.028
H63 #21 H51 #17 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H63 #21 H52 #18 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H71 #22 N1 #7 2.544 0.691 1.171 -0.480 0.000 3.489 0.031
H71 #22 C3 #11 3.851 -0.025 0.013 -0.037 0.000 3.633 0.027
H71 #22 C4 #12 2.657 0.587 1.002 -0.415 0.000 3.633 0.027
H71 #22 C5 #13 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H72 #23 C4 #12 3.348 -0.017 0.077 -0.094 0.000 3.633 0.027
H72 #23 C5 #13 2.553 0.857 1.373 -0.516 0.000 3.599 0.028
H72 #23 C6 #14 3.068 0.040 0.198 -0.159 0.000 3.599 0.028
H72 #23 H51 #17 2.328 0.178 0.388 -0.209 0.000 2.970 0.022
H72 #23 H63 #21 2.602 0.009 0.111 -0.102 0.000 2.970 0.022
H81 #24 N1 #7 2.886 0.097 0.311 -0.214 0.000 3.489 0.031
H81 #24 N2 #8 2.739 0.330 0.657 -0.327 0.000 3.563 0.030
H81 #24 C4 #12 3.031 0.070 0.249 -0.178 0.000 3.633 0.027
H81 #24 C5 #13 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028
H81 #24 H71 #22 2.526 0.033 0.156 -0.124 0.000 2.970 0.022
H81 #24 H72 #23 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #25 N2 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H82 #25 H71 #22 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H82 #25 H72 #23 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H83 #26 N2 #8 2.723 0.359 0.698 -0.339 0.000 3.563 0.030
H83 #26 C4 #12 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027
H83 #26 C5 #13 3.108 0.025 0.171 -0.146 0.000 3.599 0.028
H83 #26 H51 #17 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H83 #26 H71 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H83 #26 H72 #23 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIDYOE
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7
O5 #5 6 N2 #6 9 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 3
C9 #13 1 H2 #14 21 H3 #15 21 H31 #16 5
H41 #17 5 H42 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 O=CO
O5 #5 OC=O N2 #6 N=C C3 #7 C=N C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 COO
C9 #13 CR H2 #14 HOR H3 #15 HOR H31 #16 HC
H41 #17 HC H42 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.217 O2 #2 -0.680 O3 #3 -0.680 O4 #4 -0.570
O5 #5 -0.430 N2 #6 -0.513 C3 #7 0.329 C4 #8 0.061
C5 #9 0.280 C6 #10 0.280 C7 #11 0.341 C8 #12 0.659
C9 #13 0.280 H2 #14 0.400 H3 #15 0.400 H31 #16 0.060
H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 N2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H31 #16 0.000
H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 60.09139
Bond Stretching 1.91836
Angle Bending 5.78200
Out-of-Plane Bending 0.10647
Stretch-Bend 0.39575
Bond Torsion
Rotatable Bonds 3.36388
Ring Bonds 4.01386
Total Torsion 7.37773
Nonbonded
vdW Repulsion 32.74116
vdW Attraction -19.98751
Net vdW 12.75365
Electrostatic 31.75744
RMS gradient = 1.66E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N2 #6 6 9 0 1.415 1.395 0.020 0.128 4.491
O1 #1 C5 #9 6 1 0 1.436 1.418 0.018 0.116 5.047
O2 #2 C6 #10 6 1 0 1.441 1.418 0.023 0.186 5.047
O2 #2 H2 #14 6 21 0 0.981 0.972 0.009 0.041 7.794
O3 #3 C7 #11 6 1 0 1.438 1.418 0.020 0.139 5.047
O3 #3 H3 #15 6 21 0 0.978 0.972 0.006 0.019 7.794
O4 #4 C8 #12 7 3 0 1.223 1.222 0.001 0.001 12.950
O5 #5 C8 #12 6 3 0 1.370 1.355 0.015 0.089 5.801
O5 #5 C9 #13 6 1 0 1.429 1.418 0.011 0.043 5.047
N2 #6 C3 #7 9 3 0 1.289 1.290 -0.001 0.001 10.077
C3 #7 C4 #8 3 1 0 1.478 1.492 -0.014 0.057 4.190
C3 #7 H31 #16 3 5 0 1.099 1.101 -0.002 0.002 4.650
C4 #8 C5 #9 1 1 0 1.514 1.508 0.006 0.010 4.258
C4 #8 H41 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766
C4 #8 H42 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 C6 #10 1 1 0 1.540 1.508 0.032 0.297 4.258
C5 #9 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #10 C7 #11 1 1 0 1.538 1.508 0.030 0.261 4.258
C6 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #11 C8 #12 1 3 0 1.535 1.492 0.043 0.519 4.190
C7 #11 H7 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #13 H91 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #13 H92 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #13 H93 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.9184
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O1 #1 C5 9 6 1 0 107.902 106.496 1.406 0.070 1.628
C6 O2 #2 H2 1 6 21 0 105.278 106.503 -1.225 0.026 0.793
C7 O3 #3 H3 1 6 21 0 105.548 106.503 -0.955 0.016 0.793
C8 O5 #5 C9 3 6 1 0 113.749 108.055 5.694 0.630 0.923
O1 N2 #6 C3 6 9 3 0 106.702 106.872 -0.170 0.001 1.579
N2 C3 #7 C4 9 3 1 0 115.595 119.788 -4.193 0.388 0.978
N2 C3 #7 H31 9 3 5 0 123.464 119.491 3.973 0.210 0.623
C4 C3 #7 H31 1 3 5 0 120.893 117.280 3.613 0.225 0.808
C3 C4 #8 C5 3 1 1 0 98.230 107.517 -9.287 1.564 0.777
C3 C4 #8 H41 3 1 5 0 112.110 108.385 3.725 0.193 0.650
C3 C4 #8 H42 3 1 5 0 108.196 108.385 -0.189 0.001 0.650
C5 C4 #8 H41 1 1 5 0 115.196 110.549 4.647 0.291 0.636
C5 C4 #8 H42 1 1 5 0 112.674 110.549 2.125 0.062 0.636
H41 C4 #8 H42 5 1 5 0 109.806 108.836 0.970 0.011 0.516
O1 C5 #9 C4 6 1 1 0 104.597 108.133 -3.536 0.279 0.992
O1 C5 #9 C6 6 1 1 0 109.996 108.133 1.863 0.074 0.992
O1 C5 #9 H5 6 1 5 0 109.174 108.577 0.597 0.006 0.781
C4 C5 #9 C6 1 1 1 0 113.248 109.608 3.640 0.241 0.851
C4 C5 #9 H5 1 1 5 0 109.566 110.549 -0.983 0.014 0.636
C6 C5 #9 H5 1 1 5 0 110.079 110.549 -0.470 0.003 0.636
O2 C6 #10 C5 6 1 1 0 108.424 108.133 0.291 0.002 0.992
O2 C6 #10 C7 6 1 1 0 109.174 108.133 1.041 0.023 0.992
O2 C6 #10 H6 6 1 5 0 107.913 108.577 -0.664 0.008 0.781
C5 C6 #10 C7 1 1 1 0 111.311 109.608 1.703 0.053 0.851
C5 C6 #10 H6 1 1 5 0 109.446 110.549 -1.103 0.017 0.636
C7 C6 #10 H6 1 1 5 0 110.486 110.549 -0.063 0.000 0.636
O3 C7 #11 C6 6 1 1 0 107.476 108.133 -0.657 0.009 0.992
O3 C7 #11 C8 6 1 3 0 113.203 104.112 9.091 0.896 0.528
O3 C7 #11 H7 6 1 5 0 107.908 108.577 -0.669 0.008 0.781
C6 C7 #11 C8 1 1 3 0 110.368 107.517 2.851 0.136 0.777
C6 C7 #11 H7 1 1 5 0 111.944 110.549 1.395 0.027 0.636
C8 C7 #11 H7 3 1 5 0 105.989 108.385 -2.396 0.083 0.650
O4 C8 #12 O5 7 3 6 0 124.754 124.425 0.329 0.003 1.155
O4 C8 #12 C7 7 3 1 0 125.700 124.410 1.290 0.034 0.938
O5 C8 #12 C7 6 3 1 0 109.474 109.716 -0.242 0.001 1.043
O5 C9 #13 H91 6 1 5 0 108.013 108.577 -0.564 0.005 0.781
O5 C9 #13 H92 6 1 5 0 110.553 108.577 1.976 0.066 0.781
O5 C9 #13 H93 6 1 5 0 110.434 108.577 1.857 0.058 0.781
H91 C9 #13 H92 5 1 5 0 108.438 108.836 -0.398 0.002 0.516
H91 C9 #13 H93 5 1 5 0 108.469 108.836 -0.367 0.002 0.516
H92 C9 #13 H93 5 1 5 0 110.842 108.836 2.006 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 5.7820
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O1 #1 C5 9 6 1 0 107.902 1.406 0.020 0.021 0.300
C5 O1 #1 N2 1 6 9 0 107.902 1.406 0.018 0.019 0.300
C6 O2 #2 H2 1 6 21 0 105.278 -1.225 0.023 -0.018 0.256
H2 O2 #2 C6 21 6 1 0 105.278 -1.225 0.009 -0.004 0.143
C7 O3 #3 H3 1 6 21 0 105.548 -0.955 0.020 -0.012 0.256
H3 O3 #3 C7 21 6 1 0 105.548 -0.955 0.006 -0.002 0.143
C8 O5 #5 C9 3 6 1 0 113.749 5.694 0.015 0.053 0.252
C9 O5 #5 C8 1 6 3 0 113.749 5.694 0.011 -0.024 -0.153
O1 N2 #6 C3 6 9 3 0 106.702 -0.170 0.020 -0.003 0.300
C3 N2 #6 O1 3 9 6 0 106.702 -0.170 -0.001 0.000 0.300
N2 C3 #7 C4 9 3 1 0 115.595 -4.193 -0.001 0.003 0.300
C4 C3 #7 N2 1 3 9 0 115.595 -4.193 -0.014 0.043 0.300
N2 C3 #7 H31 9 3 5 0 123.464 3.973 -0.001 -0.007 0.669
H31 C3 #7 N2 5 3 9 0 123.464 3.973 -0.002 -0.001 0.037
C4 C3 #7 H31 1 3 5 0 120.893 3.613 -0.014 -0.040 0.321
H31 C3 #7 C4 5 3 1 0 120.893 3.613 -0.002 -0.004 0.183
C3 C4 #8 C5 3 1 1 0 98.230 -9.287 -0.014 0.029 0.092
C5 C4 #8 C3 1 1 3 0 98.230 -9.287 0.006 -0.028 0.211
C3 C4 #8 H41 3 1 5 0 112.110 3.725 -0.014 -0.020 0.157
H41 C4 #8 C3 5 1 3 0 112.110 3.725 -0.002 -0.002 0.115
C3 C4 #8 H42 3 1 5 0 108.196 -0.189 -0.014 0.001 0.157
H42 C4 #8 C3 5 1 3 0 108.196 -0.189 0.001 0.000 0.115
C5 C4 #8 H41 1 1 5 0 115.196 4.647 0.006 0.015 0.227
H41 C4 #8 C5 5 1 1 0 115.196 4.647 -0.002 -0.002 0.070
C5 C4 #8 H42 1 1 5 0 112.674 2.125 0.006 0.007 0.227
H42 C4 #8 C5 5 1 1 0 112.674 2.125 0.001 0.000 0.070
H41 C4 #8 H42 5 1 5 0 109.806 0.970 -0.002 -0.001 0.115
H42 C4 #8 H41 5 1 5 0 109.806 0.970 0.001 0.000 0.115
O1 C5 #9 C4 6 1 1 0 104.597 -3.536 0.018 -0.068 0.417
C4 C5 #9 O1 1 1 6 0 104.597 -3.536 0.006 -0.009 0.173
O1 C5 #9 C6 6 1 1 0 109.996 1.863 0.018 0.036 0.417
C6 C5 #9 O1 1 1 6 0 109.996 1.863 0.032 0.026 0.173
O1 C5 #9 H5 6 1 5 0 109.174 0.597 0.018 0.012 0.436
H5 C5 #9 O1 5 1 6 0 109.174 0.597 0.003 0.000 0.013
C4 C5 #9 C6 1 1 1 0 113.248 3.640 0.006 0.011 0.206
C6 C5 #9 C4 1 1 1 0 113.248 3.640 0.032 0.061 0.206
C4 C5 #9 H5 1 1 5 0 109.566 -0.983 0.006 -0.003 0.227
H5 C5 #9 C4 5 1 1 0 109.566 -0.983 0.003 -0.001 0.070
C6 C5 #9 H5 1 1 5 0 110.079 -0.470 0.032 -0.009 0.227
H5 C5 #9 C6 5 1 1 0 110.079 -0.470 0.003 0.000 0.070
O2 C6 #10 C5 6 1 1 0 108.424 0.291 0.023 0.007 0.417
C5 C6 #10 O2 1 1 6 0 108.424 0.291 0.032 0.004 0.173
O2 C6 #10 C7 6 1 1 0 109.174 1.041 0.023 0.025 0.417
C7 C6 #10 O2 1 1 6 0 109.174 1.041 0.030 0.014 0.173
O2 C6 #10 H6 6 1 5 0 107.913 -0.664 0.023 -0.017 0.436
H6 C6 #10 O2 5 1 6 0 107.913 -0.664 0.003 0.000 0.013
C5 C6 #10 C7 1 1 1 0 111.311 1.703 0.032 0.028 0.206
C7 C6 #10 C5 1 1 1 0 111.311 1.703 0.030 0.026 0.206
C5 C6 #10 H6 1 1 5 0 109.446 -1.103 0.032 -0.020 0.227
H6 C6 #10 C5 5 1 1 0 109.446 -1.103 0.003 -0.001 0.070
C7 C6 #10 H6 1 1 5 0 110.486 -0.063 0.030 -0.001 0.227
H6 C6 #10 C7 5 1 1 0 110.486 -0.063 0.003 0.000 0.070
O3 C7 #11 C6 6 1 1 0 107.476 -0.657 0.020 -0.014 0.417
C6 C7 #11 O3 1 1 6 0 107.476 -0.657 0.030 -0.009 0.173
O3 C7 #11 C8 6 1 3 0 113.203 9.091 0.020 0.208 0.456
C8 C7 #11 O3 3 1 6 0 113.203 9.091 0.043 -0.036 -0.036
O3 C7 #11 H7 6 1 5 0 107.908 -0.669 0.020 -0.015 0.436
H7 C7 #11 O3 5 1 6 0 107.908 -0.669 0.002 0.000 0.013
C6 C7 #11 C8 1 1 3 0 110.368 2.851 0.030 0.045 0.211
C8 C7 #11 C6 3 1 1 0 110.368 2.851 0.043 0.029 0.092
C6 C7 #11 H7 1 1 5 0 111.944 1.395 0.030 0.024 0.227
H7 C7 #11 C6 5 1 1 0 111.944 1.395 0.002 0.001 0.070
C8 C7 #11 H7 3 1 5 0 105.989 -2.396 0.043 -0.041 0.157
H7 C7 #11 C8 5 1 3 0 105.989 -2.396 0.002 -0.002 0.115
O4 C8 #12 O5 7 3 6 0 124.754 0.329 0.001 0.000 0.578
O5 C8 #12 O4 6 3 7 0 124.754 0.329 0.015 0.006 0.494
O4 C8 #12 C7 7 3 1 0 125.700 1.290 0.001 0.002 0.856
C7 C8 #12 O4 1 3 7 0 125.700 1.290 0.043 0.022 0.154
O5 C8 #12 C7 6 3 1 0 109.474 -0.242 0.015 -0.007 0.732
C7 C8 #12 O5 1 3 6 0 109.474 -0.242 0.043 -0.009 0.338
O5 C9 #13 H91 6 1 5 0 108.013 -0.564 0.011 -0.007 0.436
H91 C9 #13 O5 5 1 6 0 108.013 -0.564 0.000 0.000 0.013
O5 C9 #13 H92 6 1 5 0 110.553 1.976 0.011 0.024 0.436
H92 C9 #13 O5 5 1 6 0 110.553 1.976 0.002 0.000 0.013
O5 C9 #13 H93 6 1 5 0 110.434 1.857 0.011 0.022 0.436
H93 C9 #13 O5 5 1 6 0 110.434 1.857 0.001 0.000 0.013
H91 C9 #13 H92 5 1 5 0 108.438 -0.398 0.000 0.000 0.115
H92 C9 #13 H91 5 1 5 0 108.438 -0.398 0.002 0.000 0.115
H91 C9 #13 H93 5 1 5 0 108.469 -0.367 0.000 0.000 0.115
H93 C9 #13 H91 5 1 5 0 108.469 -0.367 0.001 0.000 0.115
H92 C9 #13 H93 5 1 5 0 110.842 2.006 0.002 0.001 0.115
H93 C9 #13 H92 5 1 5 0 110.842 2.006 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3957
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 C4 H31 #16 9 3 1 5 2.081 0.012 0.130
N2 C3 H31 C4 #8 9 3 5 1 -2.249 0.014 0.130
C4 C3 H31 N2 #6 1 3 5 9 2.187 0.014 0.130
O4 C8 O5 C7 #11 7 3 6 1 2.772 0.024 0.141
O4 C8 C7 O5 #5 7 3 1 6 -2.804 0.024 0.141
O5 C8 C7 O4 #4 6 3 1 7 2.415 0.018 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1065
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N2 #6 C3 #7 C4 6 9 3 1 5 -0.481 0.001 0.000 12.000 0.000
O1 N2 #6 C3 #7 H31 6 9 3 5 0 -177.987 0.020 0.000 16.000 0.000
O1 C5 #9 C4 #8 C3 6 1 1 3 5 -23.964 1.042 0.200 -0.800 1.500
O1 C5 #9 C4 #8 H41 6 1 1 5 0 -143.196 0.508 -0.654 1.072 0.279
O1 C5 #9 C4 #8 H42 6 1 1 5 0 89.763 0.881 -0.654 1.072 0.279
O1 C5 #9 C6 #10 O2 6 1 1 6 0 -179.412 0.000 0.408 1.397 0.961
O1 C5 #9 C6 #10 C7 6 1 1 1 0 -59.309 0.780 -0.688 1.757 0.477
O1 C5 #9 C6 #10 H6 6 1 1 5 0 63.110 0.380 -0.654 1.072 0.279
O2 C6 #10 C5 #9 C4 6 1 1 1 0 63.960 0.929 -0.688 1.757 0.477
O2 C6 #10 C5 #9 H5 6 1 1 5 0 -59.072 0.294 -0.654 1.072 0.279
O2 C6 #10 C7 #11 O3 6 1 1 6 0 44.656 1.186 0.408 1.397 0.961
O2 C6 #10 C7 #11 C8 6 1 1 3 0 -79.226 -0.431 -0.679 -0.029 0.000
O2 C6 #10 C7 #11 H7 6 1 1 5 0 162.976 0.129 -0.654 1.072 0.279
O3 C7 #11 C6 #10 C5 6 1 1 1 0 -75.002 1.276 -0.688 1.757 0.477
O3 C7 #11 C6 #10 H6 6 1 1 5 0 163.181 0.126 -0.654 1.072 0.279
O3 C7 #11 C8 #12 O4 6 1 3 7 0 -160.216 0.038 -0.395 0.730 -0.139
O3 C7 #11 C8 #12 O5 6 1 3 6 0 22.759 0.745 0.447 0.652 0.318
O4 C8 #12 O5 #5 C9 7 3 6 1 0 2.377 -0.237 0.682 7.184 -0.935
O4 C8 #12 C7 #11 C6 7 3 1 1 0 -39.708 0.870 0.825 0.139 0.325
O4 C8 #12 C7 #11 H7 7 3 1 5 0 81.695 -0.911 0.659 -1.407 0.308
O5 C8 #12 C7 #11 C6 6 3 1 1 0 143.267 0.005 -0.117 -0.333 0.202
O5 C8 #12 C7 #11 H7 6 3 1 5 0 -95.330 -0.408 0.000 -0.624 0.330
N2 O1 #1 C5 #9 C4 9 6 1 1 5 26.178 0.201 0.000 -0.200 0.400
N2 O1 #1 C5 #9 C6 9 6 1 1 0 -95.746 0.130 0.000 0.000 0.200
N2 O1 #1 C5 #9 H5 9 6 1 5 0 143.369 0.134 0.000 0.000 0.200
N2 C3 #7 C4 #8 C5 9 3 1 1 5 15.790 0.000 0.000 0.000 0.000
N2 C3 #7 C4 #8 H41 9 3 1 5 0 137.327 0.426 0.000 0.400 0.300
N2 C3 #7 C4 #8 H42 9 3 1 5 0 -101.440 0.619 0.000 0.400 0.300
C3 N2 #6 O1 #1 C5 3 9 6 1 5 -16.562 0.293 0.000 3.600 0.000
C3 C4 #8 C5 #9 C6 3 1 1 1 0 95.801 -0.032 0.066 -0.156 0.143
C3 C4 #8 C5 #9 H5 3 1 1 5 0 -140.884 -0.006 -0.256 0.058 0.000
C4 C5 #9 C6 #10 C7 1 1 1 1 0 -175.937 0.007 0.103 0.681 0.332
C4 C5 #9 C6 #10 H6 1 1 1 5 0 -53.518 0.110 0.639 -0.630 0.264
C5 C4 #8 C3 #7 H31 1 1 3 5 0 -166.635 0.095 -0.072 0.316 0.674
C5 C6 #10 O2 #2 H2 1 1 6 21 0 82.644 0.340 0.000 0.270 0.237
C5 C6 #10 C7 #11 C8 1 1 1 3 0 161.116 0.018 0.066 -0.156 0.143
C5 C6 #10 C7 #11 H7 1 1 1 5 0 43.318 0.303 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H41 1 1 1 5 0 -23.430 0.690 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H42 1 1 1 5 0 -150.472 0.017 0.639 -0.630 0.264
C6 C7 #11 O3 #3 H3 1 1 6 21 0 -166.636 0.042 0.000 0.270 0.237
C7 C6 #10 O2 #2 H2 1 1 6 21 0 -38.782 0.172 0.000 0.270 0.237
C7 C6 #10 C5 #9 H5 1 1 1 5 0 61.031 -0.008 0.639 -0.630 0.264
C7 C8 #12 O5 #5 C9 1 3 6 1 0 179.437 0.001 -1.244 5.482 0.365
C8 O5 #5 C9 #13 H91 3 6 1 5 0 178.615 0.000 0.572 0.000 -0.304
C8 O5 #5 C9 #13 H92 3 6 1 5 0 60.119 0.428 0.572 0.000 -0.304
C8 O5 #5 C9 #13 H93 3 6 1 5 0 -62.919 0.414 0.572 0.000 -0.304
C8 C7 #11 O3 #3 H3 3 1 6 21 0 -44.499 -2.187 -1.652 -1.660 0.283
C8 C7 #11 C6 #10 H6 3 1 1 5 0 39.299 -0.204 -0.256 0.058 0.000
H2 O2 #2 C6 #10 H6 21 6 1 5 0 -158.901 0.079 0.596 -0.276 0.346
H3 O3 #3 C7 #11 H7 21 6 1 5 0 72.468 0.172 0.596 -0.276 0.346
H31 C3 #7 C4 #8 H41 5 3 1 5 0 -45.098 -0.304 -0.822 0.501 1.008
H31 C3 #7 C4 #8 H42 5 3 1 5 0 76.136 0.132 -0.822 0.501 1.008
H41 C4 #8 C5 #9 H5 5 1 1 5 0 99.884 -0.993 0.284 -1.386 0.314
H42 C4 #8 C5 #9 H5 5 1 1 5 0 -27.157 0.160 0.284 -1.386 0.314
H5 C5 #9 C6 #10 H6 5 1 1 5 0 -176.550 -0.002 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H7 5 1 1 5 0 -78.499 -1.093 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 7.3777
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.875 12.754 32.741 -19.988 31.757 3.364
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.683 -0.073 0.049 -0.122 9.844 3.558 0.076
O3 #3 O1 #1 3.694 -0.072 0.047 -0.119 13.089 3.558 0.076
O3 #3 O2 #2 2.655 1.272 2.288 -1.016 42.579 3.558 0.076
O4 #4 O2 #2 3.563 -0.076 0.067 -0.142 35.620 3.526 0.076
O4 #4 O3 #3 3.623 -0.074 0.054 -0.127 26.279 3.526 0.076
O5 #5 O2 #2 3.923 -0.059 0.021 -0.080 24.436 3.558 0.076
O5 #5 O3 #3 2.610 1.574 2.705 -1.132 27.376 3.558 0.076
C3 #7 O2 #2 3.997 -0.061 0.035 -0.096 -18.358 3.799 0.067
C4 #8 O2 #2 2.976 0.505 1.136 -0.630 -3.414 3.771 0.068
C5 #9 O3 #3 3.053 0.326 0.861 -0.535 -15.282 3.771 0.068
C5 #9 O4 #4 4.317 -0.042 0.010 -0.052 -12.135 3.747 0.067
C6 #10 O4 #4 2.935 0.558 1.207 -0.649 -13.317 3.747 0.067
C6 #10 O5 #5 3.622 -0.064 0.113 -0.177 -8.166 3.771 0.068
C6 #10 N2 #6 3.170 0.261 0.765 -0.504 -11.110 3.867 0.069
C6 #10 C3 #7 3.163 0.415 0.999 -0.583 7.140 3.961 0.068
C7 #11 O1 #1 2.934 0.630 1.321 -0.691 -6.175 3.771 0.068
C7 #11 N2 #6 3.974 -0.067 0.049 -0.116 -14.437 3.867 0.069
C7 #11 C3 #7 4.368 -0.052 0.019 -0.071 8.433 3.961 0.068
C7 #11 C4 #8 3.903 -0.068 0.076 -0.144 1.310 3.938 0.068
C8 #12 O1 #1 4.180 -0.052 0.019 -0.072 -11.228 3.799 0.067
C8 #12 O2 #2 3.110 0.260 0.753 -0.493 -35.317 3.799 0.067
C8 #12 C5 #9 3.869 -0.067 0.092 -0.158 11.727 3.961 0.068
C9 #13 O3 #3 4.022 -0.060 0.029 -0.089 -15.528 3.771 0.068
C9 #13 O4 #4 2.660 2.014 3.231 -1.217 -14.667 3.747 0.067
C9 #13 C7 #11 3.692 -0.054 0.153 -0.207 6.355 3.938 0.068
H2 #14 O3 #3 2.062 0.047 0.169 -0.122 -42.763 2.469 0.019
H2 #14 C4 #8 3.524 -0.028 0.013 -0.041 2.267 3.276 0.033
H2 #14 C5 #9 2.731 0.087 0.303 -0.216 10.032 3.276 0.033
H2 #14 C7 #11 2.392 0.720 1.225 -0.505 13.909 3.276 0.033
H2 #14 C8 #12 3.203 -0.032 0.048 -0.079 26.910 3.299 0.033
H3 #15 O5 #5 2.147 0.012 0.106 -0.094 -25.997 2.469 0.019
H3 #15 C6 #10 3.225 -0.033 0.040 -0.073 8.516 3.276 0.033
H3 #15 C8 #12 2.509 0.422 0.808 -0.386 25.654 3.299 0.033
H3 #15 C9 #13 3.513 -0.028 0.013 -0.042 10.438 3.276 0.033
H31 #16 O1 #1 3.234 -0.034 0.050 -0.085 -0.987 3.325 0.035
H31 #16 C5 #9 3.315 -0.017 0.079 -0.096 1.244 3.599 0.028
H41 #17 O1 #1 3.253 -0.035 0.047 -0.081 0.000 3.325 0.035
H41 #17 O2 #2 2.638 0.241 0.558 -0.317 0.000 3.325 0.035
H41 #17 N2 #6 3.176 -0.014 0.101 -0.115 0.000 3.489 0.031
H41 #17 C6 #10 2.665 0.515 0.908 -0.392 0.000 3.599 0.028
H41 #17 H31 #16 2.566 0.019 0.131 -0.112 0.000 2.970 0.022
H42 #18 O1 #1 2.866 0.034 0.219 -0.185 0.000 3.325 0.035
H42 #18 N2 #6 2.926 0.070 0.266 -0.196 0.000 3.489 0.031
H42 #18 C6 #10 3.461 -0.026 0.046 -0.073 0.000 3.599 0.028
H42 #18 H31 #16 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022
H5 #19 O2 #2 2.666 0.201 0.497 -0.296 0.000 3.325 0.035
H5 #19 O3 #3 2.761 0.101 0.337 -0.236 0.000 3.325 0.035
H5 #19 N2 #6 3.178 -0.014 0.100 -0.114 0.000 3.489 0.031
H5 #19 C3 #7 3.151 0.020 0.159 -0.139 0.000 3.633 0.027
H5 #19 C7 #11 2.795 0.268 0.558 -0.289 0.000 3.599 0.028
H5 #19 H2 #14 2.594 -0.015 0.053 -0.068 0.000 2.792 0.021
H5 #19 H41 #17 2.809 -0.018 0.044 -0.062 0.000 2.970 0.022
H5 #19 H42 #18 2.352 0.152 0.348 -0.196 0.000 2.970 0.022
H6 #20 O1 #1 2.715 0.144 0.408 -0.264 0.000 3.325 0.035
H6 #20 O3 #3 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H6 #20 O4 #4 2.539 0.363 0.743 -0.380 0.000 3.280 0.036
H6 #20 N2 #6 2.977 0.043 0.218 -0.175 0.000 3.489 0.031
H6 #20 C3 #7 2.938 0.135 0.353 -0.218 0.000 3.633 0.027
H6 #20 C4 #8 2.749 0.342 0.664 -0.322 0.000 3.599 0.028
H6 #20 C8 #12 2.621 0.692 1.145 -0.453 0.000 3.633 0.027
H6 #20 H2 #14 2.823 -0.021 0.018 -0.039 0.000 2.792 0.021
H6 #20 H41 #17 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H6 #20 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H7 #21 O1 #1 2.522 0.472 0.894 -0.423 0.000 3.325 0.035
H7 #21 O2 #2 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035
H7 #21 O4 #4 2.881 0.012 0.181 -0.169 0.000 3.280 0.036
H7 #21 O5 #5 2.879 0.028 0.208 -0.180 0.000 3.325 0.035
H7 #21 N2 #6 3.621 -0.030 0.019 -0.049 0.000 3.489 0.031
H7 #21 C5 #9 2.694 0.449 0.816 -0.367 0.000 3.599 0.028
H7 #21 H3 #15 2.352 0.043 0.172 -0.129 0.000 2.792 0.021
H7 #21 H5 #19 2.968 -0.022 0.022 -0.043 0.000 2.970 0.022
H7 #21 H6 #20 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H91 #22 C8 #12 3.261 -0.006 0.105 -0.111 0.000 3.633 0.027
H92 #23 O4 #4 2.652 0.178 0.465 -0.287 0.000 3.280 0.036
H92 #23 C8 #12 2.633 0.655 1.094 -0.440 0.000 3.633 0.027
H93 #24 O4 #4 2.661 0.167 0.449 -0.281 0.000 3.280 0.036
H93 #24 C8 #12 2.652 0.600 1.020 -0.420 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIFSIU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O1 #2 7 O2 #3 32 O3 #4 32
O4 #5 32 O5 #6 32 N1 #7 45 N2 #8 45
C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37
C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37
C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O1 #2 O=S O2 #3 O2N O3 #4 O2N
O4 #5 O2N O5 #6 O2N N1 #7 NO2 N2 #8 NO2
C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB
C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB
C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.372 O1 #2 -0.500 O2 #3 -0.520 O3 #4 -0.520
O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.907 N2 #8 0.907
C1 #9 0.064 C2 #10 0.133 C3 #11 -0.150 C4 #12 -0.150
C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.064 C8 #16 0.133
C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150
H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.150
H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000
C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.35147
Bond Stretching 4.13212
Angle Bending 6.89411
Out-of-Plane Bending 0.05283
Stretch-Bend 1.50843
Bond Torsion
Rotatable Bonds 14.82921
Ring Bonds 0.27744
Total Torsion 15.10665
Nonbonded
vdW Repulsion 81.63678
vdW Attraction -43.21465
Net vdW 38.42213
Electrostatic 17.23519
RMS gradient = 2.62E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 17 7 0 1.502 1.500 0.002 0.003 8.770
S1 #1 C1 #9 17 37 0 1.828 1.787 0.041 0.338 3.098
S1 #1 C7 #15 17 37 0 1.820 1.787 0.033 0.229 3.098
O2 #3 N1 #7 32 45 0 1.236 1.233 0.003 0.005 9.420
O3 #4 N1 #7 32 45 0 1.237 1.233 0.004 0.010 9.420
O4 #5 N2 #8 32 45 0 1.237 1.233 0.004 0.009 9.420
O5 #6 N2 #8 32 45 0 1.238 1.233 0.005 0.015 9.420
N1 #7 C2 #10 45 37 0 1.447 1.431 0.016 0.081 4.705
N2 #8 C8 #16 45 37 0 1.457 1.431 0.026 0.217 4.705
C1 #9 C2 #10 37 37 0 1.402 1.374 0.028 0.298 5.573
C1 #9 C6 #14 37 37 0 1.406 1.374 0.032 0.376 5.573
C2 #10 C3 #11 37 37 0 1.404 1.374 0.030 0.346 5.573
C3 #11 C4 #12 37 37 0 1.392 1.374 0.018 0.129 5.573
C3 #11 H3 #21 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #12 C5 #13 37 37 0 1.393 1.374 0.019 0.144 5.573
C4 #12 H4 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #13 C6 #14 37 37 0 1.400 1.374 0.026 0.250 5.573
C5 #13 H5 #23 37 5 0 1.089 1.084 0.005 0.008 5.306
C6 #14 H6 #24 37 5 0 1.090 1.084 0.006 0.014 5.306
C7 #15 C8 #16 37 37 0 1.404 1.374 0.030 0.343 5.573
C7 #15 C12 #20 37 37 0 1.406 1.374 0.032 0.389 5.573
C8 #16 C9 #17 37 37 0 1.405 1.374 0.031 0.372 5.573
C9 #17 C10 #18 37 37 0 1.393 1.374 0.019 0.143 5.573
C9 #17 H9 #25 37 5 0 1.089 1.084 0.005 0.010 5.306
C10 #18 C11 #19 37 37 0 1.393 1.374 0.019 0.137 5.573
C10 #18 H10 #26 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #19 C12 #20 37 37 0 1.398 1.374 0.024 0.225 5.573
C11 #19 H11 #27 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #20 H12 #28 37 5 0 1.089 1.084 0.005 0.011 5.306
TOTAL BOND STRAIN ENERGY = 4.1321
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 C1 7 17 37 0 104.690 104.313 0.377 0.005 1.500
O1 S1 #1 C7 7 17 37 0 103.997 104.313 -0.316 0.003 1.500
C1 S1 #1 C7 37 17 37 0 95.720 91.633 4.087 0.529 1.487
O2 N1 #7 O3 32 45 32 0 125.808 128.036 -2.228 0.162 1.467
O2 N1 #7 C2 32 45 37 0 117.279 117.857 -0.578 0.010 1.298
O3 N1 #7 C2 32 45 37 0 116.904 117.857 -0.953 0.026 1.298
O4 N2 #8 O5 32 45 32 0 125.309 128.036 -2.727 0.244 1.467
O4 N2 #8 C8 32 45 37 0 117.634 117.857 -0.223 0.001 1.298
O5 N2 #8 C8 32 45 37 0 117.021 117.857 -0.836 0.020 1.298
S1 C1 #9 C2 17 37 37 0 123.879 119.408 4.471 0.395 0.930
S1 C1 #9 C6 17 37 37 0 118.844 119.408 -0.564 0.007 0.930
C2 C1 #9 C6 37 37 37 0 117.270 119.977 -2.707 0.109 0.669
N1 C2 #10 C1 45 37 37 0 120.980 112.337 8.643 1.714 1.114
N1 C2 #10 C3 45 37 37 0 116.982 112.337 4.645 0.510 1.114
C1 C2 #10 C3 37 37 37 0 122.038 119.977 2.061 0.061 0.669
C2 C3 #11 C4 37 37 37 0 119.379 119.977 -0.598 0.005 0.669
C2 C3 #11 H3 37 37 5 0 120.993 120.571 0.422 0.002 0.563
C4 C3 #11 H3 37 37 5 0 119.627 120.571 -0.944 0.011 0.563
C3 C4 #12 C5 37 37 37 0 119.757 119.977 -0.220 0.001 0.669
C3 C4 #12 H4 37 37 5 0 120.225 120.571 -0.346 0.001 0.563
C5 C4 #12 H4 37 37 5 0 120.016 120.571 -0.555 0.004 0.563
C4 C5 #13 C6 37 37 37 0 120.369 119.977 0.392 0.002 0.669
C4 C5 #13 H5 37 37 5 0 119.955 120.571 -0.616 0.005 0.563
C6 C5 #13 H5 37 37 5 0 119.676 120.571 -0.895 0.010 0.563
C1 C6 #14 C5 37 37 37 0 121.157 119.977 1.180 0.020 0.669
C1 C6 #14 H6 37 37 5 0 120.372 120.571 -0.199 0.000 0.563
C5 C6 #14 H6 37 37 5 0 118.470 120.571 -2.101 0.055 0.563
S1 C7 #15 C8 17 37 37 0 122.929 119.408 3.521 0.247 0.930
S1 C7 #15 C12 17 37 37 0 119.296 119.408 -0.112 0.000 0.930
C8 C7 #15 C12 37 37 37 0 117.769 119.977 -2.208 0.073 0.669
N2 C8 #16 C7 45 37 37 0 121.802 112.337 9.465 2.043 1.114
N2 C8 #16 C9 45 37 37 0 116.864 112.337 4.527 0.485 1.114
C7 C8 #16 C9 37 37 37 0 121.314 119.977 1.337 0.026 0.669
C8 C9 #17 C10 37 37 37 0 119.697 119.977 -0.280 0.001 0.669
C8 C9 #17 H9 37 37 5 0 120.925 120.571 0.354 0.002 0.563
C10 C9 #17 H9 37 37 5 0 119.375 120.571 -1.196 0.018 0.563
C9 C10 #18 C11 37 37 37 0 119.830 119.977 -0.147 0.000 0.669
C9 C10 #18 H10 37 37 5 0 120.101 120.571 -0.470 0.003 0.563
C11 C10 #18 H10 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C10 C11 #19 C12 37 37 37 0 120.271 119.977 0.294 0.001 0.669
C10 C11 #19 H11 37 37 5 0 119.909 120.571 -0.662 0.005 0.563
C12 C11 #19 H11 37 37 5 0 119.819 120.571 -0.752 0.007 0.563
C7 C12 #20 C11 37 37 37 0 121.047 119.977 1.070 0.017 0.669
C7 C12 #20 H12 37 37 5 0 120.376 120.571 -0.195 0.000 0.563
C11 C12 #20 H12 37 37 5 0 118.574 120.571 -1.997 0.050 0.563
TOTAL ANGLE STRAIN ENERGY = 6.8941
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 C1 7 17 37 0 104.690 0.377 0.002 0.001 0.300
C1 S1 #1 O1 37 17 7 0 104.690 0.377 0.041 0.012 0.300
O1 S1 #1 C7 7 17 37 0 103.997 -0.316 0.002 -0.001 0.300
C7 S1 #1 O1 37 17 7 0 103.997 -0.316 0.033 -0.008 0.300
C1 S1 #1 C7 37 17 37 0 95.720 4.087 0.041 0.125 0.300
C7 S1 #1 C1 37 17 37 0 95.720 4.087 0.033 0.102 0.300
O2 N1 #7 O3 32 45 32 0 125.808 -2.228 0.003 -0.005 0.300
O3 N1 #7 O2 32 45 32 0 125.808 -2.228 0.004 -0.007 0.300
O2 N1 #7 C2 32 45 37 0 117.279 -0.578 0.003 -0.001 0.300
C2 N1 #7 O2 37 45 32 0 117.279 -0.578 0.016 -0.007 0.300
O3 N1 #7 C2 32 45 37 0 116.904 -0.953 0.004 -0.003 0.300
C2 N1 #7 O3 37 45 32 0 116.904 -0.953 0.016 -0.011 0.300
O4 N2 #8 O5 32 45 32 0 125.309 -2.727 0.004 -0.008 0.300
O5 N2 #8 O4 32 45 32 0 125.309 -2.727 0.005 -0.010 0.300
O4 N2 #8 C8 32 45 37 0 117.634 -0.223 0.004 -0.001 0.300
C8 N2 #8 O4 37 45 32 0 117.634 -0.223 0.026 -0.004 0.300
O5 N2 #8 C8 32 45 37 0 117.021 -0.836 0.005 -0.003 0.300
C8 N2 #8 O5 37 45 32 0 117.021 -0.836 0.026 -0.016 0.300
S1 C1 #9 C2 17 37 37 0 123.879 4.471 0.041 0.228 0.500
C2 C1 #9 S1 37 37 17 0 123.879 4.471 0.028 0.095 0.300
S1 C1 #9 C6 17 37 37 0 118.844 -0.564 0.041 -0.029 0.500
C6 C1 #9 S1 37 37 17 0 118.844 -0.564 0.032 -0.013 0.300
C2 C1 #9 C6 37 37 37 0 117.270 -2.707 0.028 0.078 -0.411
C6 C1 #9 C2 37 37 37 0 117.270 -2.707 0.032 0.088 -0.411
N1 C2 #10 C1 45 37 37 0 120.980 8.643 0.016 0.102 0.300
C1 C2 #10 N1 37 37 45 0 120.980 8.643 0.028 0.183 0.300
N1 C2 #10 C3 45 37 37 0 116.982 4.645 0.016 0.055 0.300
C3 C2 #10 N1 37 37 45 0 116.982 4.645 0.030 0.106 0.300
C1 C2 #10 C3 37 37 37 0 122.038 2.061 0.028 -0.060 -0.411
C3 C2 #10 C1 37 37 37 0 122.038 2.061 0.030 -0.064 -0.411
C2 C3 #11 C4 37 37 37 0 119.379 -0.598 0.030 0.019 -0.411
C4 C3 #11 C2 37 37 37 0 119.379 -0.598 0.018 0.011 -0.411
C2 C3 #11 H3 37 37 5 0 120.993 0.422 0.030 0.008 0.250
H3 C3 #11 C2 5 37 37 0 120.993 0.422 0.005 0.001 0.279
C4 C3 #11 H3 37 37 5 0 119.627 -0.944 0.018 -0.011 0.250
H3 C3 #11 C4 5 37 37 0 119.627 -0.944 0.005 -0.003 0.279
C3 C4 #12 C5 37 37 37 0 119.757 -0.220 0.018 0.004 -0.411
C5 C4 #12 C3 37 37 37 0 119.757 -0.220 0.019 0.004 -0.411
C3 C4 #12 H4 37 37 5 0 120.225 -0.346 0.018 -0.004 0.250
H4 C4 #12 C3 5 37 37 0 120.225 -0.346 0.004 -0.001 0.279
C5 C4 #12 H4 37 37 5 0 120.016 -0.555 0.019 -0.007 0.250
H4 C4 #12 C5 5 37 37 0 120.016 -0.555 0.004 -0.002 0.279
C4 C5 #13 C6 37 37 37 0 120.369 0.392 0.019 -0.008 -0.411
C6 C5 #13 C4 37 37 37 0 120.369 0.392 0.026 -0.010 -0.411
C4 C5 #13 H5 37 37 5 0 119.955 -0.616 0.019 -0.007 0.250
H5 C5 #13 C4 5 37 37 0 119.955 -0.616 0.005 -0.002 0.279
C6 C5 #13 H5 37 37 5 0 119.676 -0.895 0.026 -0.014 0.250
H5 C5 #13 C6 5 37 37 0 119.676 -0.895 0.005 -0.003 0.279
C1 C6 #14 C5 37 37 37 0 121.157 1.180 0.032 -0.038 -0.411
C5 C6 #14 C1 37 37 37 0 121.157 1.180 0.026 -0.031 -0.411
C1 C6 #14 H6 37 37 5 0 120.372 -0.199 0.032 -0.004 0.250
H6 C6 #14 C1 5 37 37 0 120.372 -0.199 0.006 -0.001 0.279
C5 C6 #14 H6 37 37 5 0 118.470 -2.101 0.026 -0.034 0.250
H6 C6 #14 C5 5 37 37 0 118.470 -2.101 0.006 -0.009 0.279
S1 C7 #15 C8 17 37 37 0 122.929 3.521 0.033 0.146 0.500
C8 C7 #15 S1 37 37 17 0 122.929 3.521 0.030 0.080 0.300
S1 C7 #15 C12 17 37 37 0 119.296 -0.112 0.033 -0.005 0.500
C12 C7 #15 S1 37 37 17 0 119.296 -0.112 0.032 -0.003 0.300
C8 C7 #15 C12 37 37 37 0 117.769 -2.208 0.030 0.069 -0.411
C12 C7 #15 C8 37 37 37 0 117.769 -2.208 0.032 0.073 -0.411
N2 C8 #16 C7 45 37 37 0 121.802 9.465 0.026 0.185 0.300
C7 C8 #16 N2 37 37 45 0 121.802 9.465 0.030 0.215 0.300
N2 C8 #16 C9 45 37 37 0 116.864 4.527 0.026 0.089 0.300
C9 C8 #16 N2 37 37 45 0 116.864 4.527 0.031 0.107 0.300
C7 C8 #16 C9 37 37 37 0 121.314 1.337 0.030 -0.042 -0.411
C9 C8 #16 C7 37 37 37 0 121.314 1.337 0.031 -0.043 -0.411
C8 C9 #17 C10 37 37 37 0 119.697 -0.280 0.031 0.009 -0.411
C10 C9 #17 C8 37 37 37 0 119.697 -0.280 0.019 0.006 -0.411
C8 C9 #17 H9 37 37 5 0 120.925 0.354 0.031 0.007 0.250
H9 C9 #17 C8 5 37 37 0 120.925 0.354 0.005 0.001 0.279
C10 C9 #17 H9 37 37 5 0 119.375 -1.196 0.019 -0.014 0.250
H9 C9 #17 C10 5 37 37 0 119.375 -1.196 0.005 -0.004 0.279
C9 C10 #18 C11 37 37 37 0 119.830 -0.147 0.019 0.003 -0.411
C11 C10 #18 C9 37 37 37 0 119.830 -0.147 0.019 0.003 -0.411
C9 C10 #18 H10 37 37 5 0 120.101 -0.470 0.019 -0.006 0.250
H10 C10 #18 C9 5 37 37 0 120.101 -0.470 0.004 -0.001 0.279
C11 C10 #18 H10 37 37 5 0 120.062 -0.509 0.019 -0.006 0.250
H10 C10 #18 C11 5 37 37 0 120.062 -0.509 0.004 -0.001 0.279
C10 C11 #19 C12 37 37 37 0 120.271 0.294 0.019 -0.006 -0.411
C12 C11 #19 C10 37 37 37 0 120.271 0.294 0.024 -0.007 -0.411
C10 C11 #19 H11 37 37 5 0 119.909 -0.662 0.019 -0.008 0.250
H11 C11 #19 C10 5 37 37 0 119.909 -0.662 0.004 -0.002 0.279
C12 C11 #19 H11 37 37 5 0 119.819 -0.752 0.024 -0.011 0.250
H11 C11 #19 C12 5 37 37 0 119.819 -0.752 0.004 -0.002 0.279
C7 C12 #20 C11 37 37 37 0 121.047 1.070 0.032 -0.036 -0.411
C11 C12 #20 C7 37 37 37 0 121.047 1.070 0.024 -0.027 -0.411
C7 C12 #20 H12 37 37 5 0 120.376 -0.195 0.032 -0.004 0.250
H12 C12 #20 C7 5 37 37 0 120.376 -0.195 0.005 -0.001 0.279
C11 C12 #20 H12 37 37 5 0 118.574 -1.997 0.024 -0.030 0.250
H12 C12 #20 C11 5 37 37 0 118.574 -1.997 0.005 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5084
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 S1 C1 C7 #15 7 17 37 37 -72.926 0.000 0.000
O1 S1 C7 C1 #9 7 17 37 37 72.359 0.000 0.000
C1 S1 C7 O1 #2 37 17 37 7 -68.327 0.000 0.000
O2 N1 O3 C2 #10 32 45 32 37 0.945 0.003 0.150
O2 N1 C2 O3 #4 32 45 37 32 -0.862 0.002 0.150
O3 N1 C2 O2 #3 32 45 37 32 0.860 0.002 0.150
O4 N2 O5 C8 #16 32 45 32 37 2.007 0.013 0.150
O4 N2 C8 O5 #6 32 45 37 32 -1.849 0.011 0.150
O5 N2 C8 O4 #5 32 45 37 32 1.839 0.011 0.150
S1 C1 C2 C6 #14 17 37 37 37 -0.834 0.001 0.035
S1 C1 C6 C2 #10 17 37 37 37 0.791 0.000 0.035
C2 C1 C6 S1 #1 37 37 37 17 -0.779 0.000 0.035
N1 C2 C1 C3 #11 45 37 37 37 0.189 0.000 0.035
N1 C2 C3 C1 #9 45 37 37 37 -0.182 0.000 0.035
C1 C2 C3 N1 #7 37 37 37 45 0.191 0.000 0.035
C2 C3 C4 H3 #21 37 37 37 5 0.381 0.000 0.015
C2 C3 H3 C4 #12 37 37 5 37 -0.387 0.000 0.015
C4 C3 H3 C2 #10 37 37 5 37 0.382 0.000 0.015
C3 C4 C5 H4 #22 37 37 37 5 0.443 0.000 0.015
C3 C4 H4 C5 #13 37 37 5 37 -0.445 0.000 0.015
C5 C4 H4 C3 #11 37 37 5 37 0.444 0.000 0.015
C4 C5 C6 H5 #23 37 37 37 5 0.076 0.000 0.015
C4 C5 H5 C6 #14 37 37 5 37 -0.076 0.000 0.015
C6 C5 H5 C4 #12 37 37 5 37 0.076 0.000 0.015
C1 C6 C5 H6 #24 37 37 37 5 0.173 0.000 0.015
C1 C6 H6 C5 #13 37 37 5 37 -0.172 0.000 0.015
C5 C6 H6 C1 #9 37 37 5 37 0.169 0.000 0.015
S1 C7 C8 C12 #20 17 37 37 37 0.818 0.001 0.035
S1 C7 C12 C8 #16 17 37 37 37 -0.788 0.000 0.035
C8 C7 C12 S1 #1 37 37 37 17 0.776 0.000 0.035
N2 C8 C7 C9 #17 45 37 37 37 -1.443 0.002 0.035
N2 C8 C9 C7 #15 45 37 37 37 1.375 0.001 0.035
C7 C8 C9 N2 #8 37 37 37 45 -1.436 0.002 0.035
C8 C9 C10 H9 #25 37 37 37 5 -0.583 0.000 0.015
C8 C9 H9 C10 #18 37 37 5 37 0.591 0.000 0.015
C10 C9 H9 C8 #16 37 37 5 37 -0.581 0.000 0.015
C9 C10 C11 H10 #26 37 37 37 5 -0.854 0.000 0.015
C9 C10 H10 C11 #19 37 37 5 37 0.856 0.000 0.015
C11 C10 H10 C9 #17 37 37 5 37 -0.856 0.000 0.015
C10 C11 C12 H11 #27 37 37 37 5 -0.302 0.000 0.015
C10 C11 H11 C12 #20 37 37 5 37 0.301 0.000 0.015
C12 C11 H11 C10 #18 37 37 5 37 -0.300 0.000 0.015
C7 C12 C11 H12 #28 37 37 37 5 0.503 0.000 0.015
C7 C12 H12 C11 #19 37 37 5 37 -0.499 0.000 0.015
C11 C12 H12 C7 #15 37 37 5 37 0.490 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0528
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #9 C2 #10 N1 17 37 37 45 0 1.342 0.004 0.000 7.000 0.000
S1 C1 #9 C2 #10 C3 17 37 37 37 0 -178.881 0.003 0.000 7.000 0.000
S1 C1 #9 C6 #14 C5 17 37 37 37 0 179.245 0.001 0.000 7.000 0.000
S1 C1 #9 C6 #14 H6 17 37 37 5 0 -0.554 0.001 0.000 7.000 0.000
S1 C7 #15 C8 #16 N2 17 37 37 45 0 -3.858 0.032 0.000 7.000 0.000
S1 C7 #15 C8 #16 C9 17 37 37 37 0 177.831 0.010 0.000 7.000 0.000
S1 C7 #15 C12 #20 C11 17 37 37 37 0 -178.175 0.007 0.000 7.000 0.000
S1 C7 #15 C12 #20 H12 17 37 37 5 0 2.408 0.012 0.000 7.000 0.000
O1 S1 #1 C1 #9 C2 7 17 37 37 0 177.824 0.002 0.000 1.423 0.000
O1 S1 #1 C1 #9 C6 7 17 37 37 0 -3.128 0.004 0.000 1.423 0.000
O1 S1 #1 C7 #15 C8 7 17 37 37 0 133.108 0.758 0.000 1.423 0.000
O1 S1 #1 C7 #15 C12 7 17 37 37 0 -45.953 0.735 0.000 1.423 0.000
O2 N1 #7 C2 #10 C1 32 45 37 37 0 55.010 1.208 0.000 1.800 0.000
O2 N1 #7 C2 #10 C3 32 45 37 37 0 -124.778 1.214 0.000 1.800 0.000
O3 N1 #7 C2 #10 C1 32 45 37 37 0 -124.023 1.236 0.000 1.800 0.000
O3 N1 #7 C2 #10 C3 32 45 37 37 0 56.189 1.243 0.000 1.800 0.000
O4 N2 #8 C8 #16 C7 32 45 37 37 0 -46.260 0.940 0.000 1.800 0.000
O4 N2 #8 C8 #16 C9 32 45 37 37 0 132.122 0.990 0.000 1.800 0.000
O5 N2 #8 C8 #16 C7 32 45 37 37 0 135.816 0.874 0.000 1.800 0.000
O5 N2 #8 C8 #16 C9 32 45 37 37 0 -45.802 0.925 0.000 1.800 0.000
N1 C2 #10 C1 #9 C6 45 37 37 37 0 -177.720 0.011 0.000 7.000 0.000
N1 C2 #10 C3 #11 C4 45 37 37 37 0 178.621 0.004 0.000 7.000 0.000
N1 C2 #10 C3 #11 H3 45 37 37 5 0 -0.935 0.002 0.000 7.000 0.000
N2 C8 #16 C7 #15 C12 45 37 37 37 0 175.217 0.049 0.000 7.000 0.000
N2 C8 #16 C9 #17 C10 45 37 37 37 0 -176.952 0.020 0.000 7.000 0.000
N2 C8 #16 C9 #17 H9 45 37 37 5 0 2.368 0.012 0.000 7.000 0.000
C1 S1 #1 C7 #15 C8 37 17 37 37 0 -120.176 1.063 0.000 1.423 0.000
C1 S1 #1 C7 #15 C12 37 17 37 37 0 60.763 1.084 0.000 1.423 0.000
C1 C2 #10 C3 #11 C4 37 37 37 37 0 -1.165 0.003 0.000 7.000 0.000
C1 C2 #10 C3 #11 H3 37 37 37 5 0 179.280 0.001 0.000 7.000 0.000
C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.360 0.000 0.000 7.000 0.000
C1 C6 #14 C5 #13 H5 37 37 37 5 0 -179.728 0.000 0.000 7.000 0.000
C2 C1 #9 S1 #1 C7 37 37 17 37 0 71.710 1.283 0.000 1.423 0.000
C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.644 0.006 0.000 7.000 0.000
C2 C1 #9 C6 #14 H6 37 37 37 5 0 178.557 0.004 0.000 7.000 0.000
C2 C3 #11 C4 #12 C5 37 37 37 37 0 -0.205 0.000 0.000 7.000 0.000
C2 C3 #11 C4 #12 H4 37 37 37 5 0 -179.692 0.000 0.000 7.000 0.000
C3 C2 #10 C1 #9 C6 37 37 37 37 0 2.057 0.009 0.000 7.000 0.000
C3 C4 #12 C5 #13 C6 37 37 37 37 0 0.595 0.001 0.000 7.000 0.000
C3 C4 #12 C5 #13 H5 37 37 37 5 0 -179.317 0.001 0.000 7.000 0.000
C4 C5 #13 C6 #14 H6 37 37 37 5 0 -179.837 0.000 0.000 7.000 0.000
C5 C4 #12 C3 #11 H3 37 37 37 5 0 179.357 0.001 0.000 7.000 0.000
C6 C1 #9 S1 #1 C7 37 37 17 37 0 -109.243 1.268 0.000 1.423 0.000
C6 C5 #13 C4 #12 H4 37 37 37 5 0 -179.916 0.000 0.000 7.000 0.000
C7 C8 #16 C9 #17 C10 37 37 37 37 0 1.438 0.004 0.000 7.000 0.000
C7 C8 #16 C9 #17 H9 37 37 37 5 0 -179.242 0.001 0.000 7.000 0.000
C7 C12 #20 C11 #19 C10 37 37 37 37 0 -0.687 0.001 0.000 7.000 0.000
C7 C12 #20 C11 #19 H11 37 37 37 5 0 179.661 0.000 0.000 7.000 0.000
C8 C7 #15 C12 #20 C11 37 37 37 37 0 2.715 0.016 0.000 7.000 0.000
C8 C7 #15 C12 #20 H12 37 37 37 5 0 -176.702 0.023 0.000 7.000 0.000
C8 C9 #17 C10 #18 C11 37 37 37 37 0 0.688 0.001 0.000 7.000 0.000
C8 C9 #17 C10 #18 H10 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000
C9 C8 #16 C7 #15 C12 37 37 37 37 0 -3.094 0.020 0.000 7.000 0.000
C9 C10 #18 C11 #19 C12 37 37 37 37 0 -1.058 0.002 0.000 7.000 0.000
C9 C10 #18 C11 #19 H11 37 37 37 5 0 178.594 0.004 0.000 7.000 0.000
C10 C11 #19 C12 #20 H12 37 37 37 5 0 178.741 0.003 0.000 7.000 0.000
C11 C10 #18 C9 #17 H9 37 37 37 5 0 -178.643 0.004 0.000 7.000 0.000
C12 C11 #19 C10 #18 H10 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000
H3 C3 #11 C4 #12 H4 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000
H4 C4 #12 C5 #13 H5 5 37 37 5 0 0.172 0.000 0.000 7.000 0.000
H5 C5 #13 C6 #14 H6 5 37 37 5 0 0.075 0.000 0.000 7.000 0.000
H9 C9 #17 C10 #18 H10 5 37 37 5 0 0.370 0.000 0.000 7.000 0.000
H10 C10 #18 C11 #19 H11 5 37 37 5 0 -0.420 0.000 0.000 7.000 0.000
H11 C11 #19 C12 #20 H12 5 37 37 5 0 -0.911 0.002 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 15.1067
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
70.487 38.422 81.637 -43.215 17.235 14.829
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 S1 #1 3.109 1.169 2.446 -1.277 -20.332 3.997 0.125
O3 #4 S1 #1 4.080 -0.123 0.096 -0.219 -15.553 3.997 0.125
O4 #5 S1 #1 3.019 1.781 3.325 -1.544 -20.933 3.997 0.125
O4 #5 O1 #2 3.933 -0.058 0.021 -0.079 21.677 3.559 0.076
O4 #5 O2 #3 3.709 -0.074 0.056 -0.130 23.890 3.620 0.076
O5 #6 S1 #1 4.189 -0.116 0.068 -0.184 -15.154 3.997 0.125
O5 #6 O2 #3 3.465 -0.070 0.133 -0.203 25.547 3.620 0.076
O5 #6 O3 #4 3.687 -0.075 0.060 -0.135 24.026 3.620 0.076
N1 #7 S1 #1 3.178 1.604 3.147 -1.542 26.034 4.150 0.137
N1 #7 O4 #5 4.269 -0.053 0.018 -0.071 -36.260 3.850 0.070
N1 #7 O5 #6 3.774 -0.069 0.090 -0.159 -40.957 3.850 0.070
N2 #8 S1 #1 3.176 1.617 3.165 -1.548 26.049 4.150 0.137
N2 #8 O1 #2 4.308 -0.046 0.013 -0.059 -34.552 3.805 0.067
N2 #8 O2 #3 3.384 0.021 0.346 -0.324 -45.607 3.850 0.070
N2 #8 O3 #4 3.877 -0.070 0.064 -0.134 -39.886 3.850 0.070
N2 #8 N1 #7 3.678 -0.036 0.225 -0.261 73.272 4.028 0.072
C1 #9 O2 #3 2.935 1.148 2.035 -0.886 -2.776 3.955 0.064
C1 #9 O3 #4 3.404 0.066 0.407 -0.342 -2.400 3.955 0.064
C1 #9 O4 #5 4.543 -0.041 0.011 -0.052 -2.406 3.955 0.064
C1 #9 N2 #8 4.355 -0.062 0.033 -0.096 4.376 4.115 0.069
C2 #10 O1 #2 3.973 -0.060 0.050 -0.111 -4.116 3.916 0.061
C2 #10 N2 #8 4.489 -0.056 0.022 -0.078 8.826 4.115 0.069
C3 #11 S1 #1 4.166 -0.134 0.161 -0.295 -3.297 4.225 0.135
C3 #11 O2 #3 3.371 0.092 0.456 -0.364 5.678 3.955 0.064
C3 #11 O3 #4 2.870 1.516 2.541 -1.024 6.654 3.955 0.064
C4 #12 S1 #1 4.658 -0.104 0.038 -0.142 -3.936 4.225 0.135
C4 #12 O3 #4 4.202 -0.057 0.029 -0.087 6.092 3.955 0.064
C4 #12 N1 #7 3.713 -0.021 0.249 -0.270 -9.003 4.115 0.069
C4 #12 C1 #9 2.831 3.486 5.191 -1.706 -0.830 4.193 0.068
C5 #13 S1 #1 4.111 -0.131 0.191 -0.322 -3.340 4.225 0.135
C5 #13 O1 #2 4.289 -0.048 0.019 -0.067 5.740 3.916 0.061
C5 #13 N1 #7 4.218 -0.067 0.050 -0.118 -10.585 4.115 0.069
C5 #13 C2 #10 2.773 4.273 6.220 -1.947 -1.760 4.193 0.068
C6 #14 O1 #2 2.896 1.135 1.993 -0.858 6.340 3.916 0.061
C6 #14 O2 #3 4.250 -0.055 0.025 -0.080 6.023 3.955 0.064
C6 #14 N1 #7 3.740 -0.030 0.229 -0.258 -8.941 4.115 0.069
C6 #14 C3 #11 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #15 O2 #3 3.688 -0.048 0.155 -0.203 -2.957 3.955 0.064
C7 #15 O3 #4 3.750 -0.056 0.126 -0.182 -2.908 3.955 0.064
C7 #15 O4 #5 2.914 1.258 2.186 -0.928 -2.796 3.955 0.064
C7 #15 O5 #6 3.484 0.016 0.309 -0.294 -2.345 3.955 0.064
C7 #15 N1 #7 3.380 0.251 0.748 -0.498 5.620 4.115 0.069
C7 #15 C2 #10 3.331 0.453 1.056 -0.603 0.627 4.193 0.068
C7 #15 C3 #11 4.557 -0.056 0.023 -0.079 -0.692 4.193 0.068
C7 #15 C5 #13 4.808 -0.044 0.011 -0.055 -0.656 4.193 0.068
C7 #15 C6 #14 3.672 0.028 0.350 -0.322 -0.642 4.193 0.068
C8 #16 O1 #2 3.814 -0.060 0.085 -0.145 -4.286 3.916 0.061
C8 #16 O2 #3 3.765 -0.057 0.120 -0.177 -6.020 3.955 0.064
C8 #16 O3 #4 3.679 -0.046 0.160 -0.206 -6.158 3.955 0.064
C8 #16 N1 #7 3.602 0.029 0.359 -0.330 10.969 4.115 0.069
C8 #16 C1 #9 3.808 -0.028 0.226 -0.254 0.550 4.193 0.068
C8 #16 C2 #10 4.069 -0.066 0.099 -0.165 1.426 4.193 0.068
C9 #17 S1 #1 4.147 -0.134 0.171 -0.304 -3.311 4.225 0.135
C9 #17 O3 #4 4.231 -0.056 0.027 -0.083 6.051 3.955 0.064
C9 #17 O4 #5 3.424 0.052 0.381 -0.329 5.593 3.955 0.064
C9 #17 O5 #6 2.812 1.919 3.086 -1.167 6.788 3.955 0.064
C9 #17 N1 #7 4.515 -0.055 0.021 -0.075 -9.896 4.115 0.069
C10 #18 S1 #1 4.645 -0.105 0.039 -0.145 -3.947 4.225 0.135
C10 #18 O5 #6 4.171 -0.058 0.032 -0.091 6.137 3.955 0.064
C10 #18 N2 #8 3.726 -0.025 0.240 -0.265 -8.974 4.115 0.069
C10 #18 C7 #15 2.826 3.556 5.283 -1.727 -0.831 4.193 0.068
C11 #19 S1 #1 4.106 -0.131 0.193 -0.324 -3.343 4.225 0.135
C11 #19 O1 #2 4.412 -0.043 0.013 -0.056 5.582 3.916 0.061
C11 #19 N2 #8 4.237 -0.067 0.048 -0.114 -10.539 4.115 0.069
C11 #19 C1 #9 4.387 -0.063 0.038 -0.101 -0.718 4.193 0.068
C11 #19 C2 #10 4.815 -0.044 0.011 -0.055 -1.362 4.193 0.068
C11 #19 C8 #16 2.782 4.133 6.037 -1.905 -1.754 4.193 0.068
C12 #20 O1 #2 3.064 0.519 1.117 -0.597 5.998 3.916 0.061
C12 #20 O3 #4 4.402 -0.048 0.016 -0.064 5.818 3.955 0.064
C12 #20 O4 #5 4.239 -0.055 0.026 -0.082 6.038 3.955 0.064
C12 #20 N1 #7 4.211 -0.068 0.051 -0.119 -10.603 4.115 0.069
C12 #20 N2 #8 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069
C12 #20 C1 #9 3.142 1.070 1.949 -0.879 -0.749 4.193 0.068
C12 #20 C2 #10 3.827 -0.033 0.212 -0.246 -1.709 4.193 0.068
C12 #20 C3 #11 4.767 -0.046 0.013 -0.058 1.551 4.193 0.068
C12 #20 C5 #13 4.634 -0.052 0.018 -0.070 1.595 4.193 0.068
C12 #20 C6 #14 3.666 0.031 0.357 -0.325 2.011 4.193 0.068
C12 #20 C9 #17 2.791 4.015 5.883 -1.869 1.973 4.193 0.068
H3 #21 O2 #3 3.603 -0.030 0.014 -0.044 -7.090 3.368 0.034
H3 #21 O3 #4 2.742 0.149 0.411 -0.262 -9.278 3.368 0.034
H3 #21 N1 #7 2.645 0.699 1.157 -0.458 12.571 3.667 0.028
H3 #21 C1 #9 3.441 -0.010 0.083 -0.093 0.685 3.793 0.025
H3 #21 C5 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #21 C6 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H4 #22 C1 #9 3.919 -0.024 0.016 -0.040 0.803 3.793 0.025
H4 #22 C2 #10 3.405 -0.005 0.094 -0.099 1.438 3.793 0.025
H4 #22 C6 #14 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H4 #22 H3 #21 2.478 0.055 0.195 -0.140 2.216 2.970 0.022
H5 #23 C1 #9 3.424 -0.008 0.088 -0.096 0.688 3.793 0.025
H5 #23 C2 #10 3.861 -0.024 0.020 -0.044 1.694 3.793 0.025
H5 #23 C3 #11 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H5 #23 H4 #22 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H6 #24 S1 #1 2.914 0.632 1.198 -0.566 4.688 3.841 0.047
H6 #24 O1 #2 2.438 0.633 1.126 -0.493 -10.010 3.280 0.036
H6 #24 C2 #10 3.397 -0.004 0.097 -0.101 1.442 3.793 0.025
H6 #24 C3 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H6 #24 C4 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #24 C7 #15 3.890 -0.024 0.018 -0.042 0.809 3.793 0.025
H6 #24 C12 #20 3.776 -0.025 0.026 -0.051 -1.953 3.793 0.025
H6 #24 H5 #23 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
H9 #25 O4 #5 3.680 -0.028 0.011 -0.039 -6.944 3.368 0.034
H9 #25 O5 #6 2.617 0.327 0.682 -0.354 -9.713 3.368 0.034
H9 #25 N2 #8 2.649 0.687 1.141 -0.454 12.553 3.667 0.028
H9 #25 C7 #15 3.437 -0.009 0.084 -0.093 0.686 3.793 0.025
H9 #25 C11 #19 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #25 C12 #20 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H10 #26 C7 #15 3.914 -0.024 0.016 -0.040 0.804 3.793 0.025
H10 #26 C8 #16 3.409 -0.006 0.093 -0.099 1.437 3.793 0.025
H10 #26 C12 #20 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H10 #26 H9 #25 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H11 #27 C7 #15 3.423 -0.008 0.088 -0.096 0.688 3.793 0.025
H11 #27 C8 #16 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025
H11 #27 C9 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H11 #27 H10 #26 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H12 #28 S1 #1 2.921 0.613 1.171 -0.558 4.678 3.841 0.047
H12 #28 O1 #2 2.782 0.060 0.272 -0.211 -8.795 3.280 0.036
H12 #28 C1 #9 2.977 0.200 0.437 -0.237 1.053 3.793 0.025
H12 #28 C2 #10 3.888 -0.024 0.018 -0.042 1.682 3.793 0.025
H12 #28 C5 #13 4.002 -0.022 0.012 -0.035 -1.844 3.793 0.025
H12 #28 C6 #14 3.070 0.119 0.313 -0.194 -2.395 3.793 0.025
H12 #28 C8 #16 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025
H12 #28 C9 #17 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #28 C10 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H12 #28 H6 #24 2.996 -0.021 0.019 -0.041 2.453 2.970 0.022
H12 #28 H11 #27 2.461 0.065 0.212 -0.147 2.232 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIGCOL
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 N1 #3 10 C1 #4 41
H1 #5 28 N1E #6 10 C1E #7 41 H1E #8 28
S1E #9 72 S2E #10 72
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM N1 #3 NC=S C1 #4 CS2M
H1 #5 HNCS N1E #6 NC=S C1E #7 CS2M H1E #8 HNCS
S1E #9 S2CM S2E #10 S2CM
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.666 C1 #4 0.796
H1 #5 0.370 N1E #6 -0.666 C1E #7 0.796 H1E #8 0.370
S1E #9 -0.750 S2E #10 -0.750
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 C1 #4 0.000
H1 #5 0.000 N1E #6 0.000 C1E #7 0.000 H1E #8 0.000
S1E #9 -0.500 S2E #10 -0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.17032
Bond Stretching 2.21292
Angle Bending 8.30587
Out-of-Plane Bending 0.00000
Stretch-Bend -0.60562
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 17.89060
vdW Attraction -8.93359
Net vdW 8.95701
Electrostatic 15.30014
RMS gradient = 2.71E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 72 41 0 1.704 1.678 0.026 0.213 4.519
S2 #2 C1 #4 72 41 0 1.706 1.678 0.028 0.234 4.519
N1 #3 C1 #4 10 41 0 1.339 1.325 0.014 0.104 7.466
N1 #3 H1 #5 10 28 0 1.019 1.015 0.004 0.006 6.663
N1 #3 N1E #6 10 10 0 1.440 1.374 0.066 1.097 3.977
N1E #6 C1E #7 10 41 0 1.339 1.325 0.014 0.104 7.466
N1E #6 H1E #8 10 28 0 1.019 1.015 0.004 0.006 6.663
C1E #7 S1E #9 41 72 0 1.704 1.678 0.026 0.213 4.519
C1E #7 S2E #10 41 72 0 1.706 1.678 0.028 0.234 4.519
TOTAL BOND STRAIN ENERGY = 2.2129
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 H1 41 10 28 0 124.109 128.067 -3.958 0.198 0.560
C1 N1 #3 N1E 41 10 10 0 122.109 113.743 8.366 1.787 1.237
H1 N1 #3 N1E 28 10 10 0 113.782 114.715 -0.933 0.014 0.735
S1 C1 #4 S2 72 41 72 0 123.159 130.128 -6.969 1.018 0.912
S1 C1 #4 N1 72 41 10 0 114.435 121.240 -6.805 1.105 1.039
S2 C1 #4 N1 72 41 10 0 122.407 121.240 1.167 0.031 1.039
N1 N1E #6 C1E 10 10 41 0 122.109 113.743 8.366 1.787 1.237
N1 N1E #6 H1E 10 10 28 0 113.783 114.715 -0.932 0.014 0.735
C1E N1E #6 H1E 41 10 28 0 124.108 128.067 -3.959 0.198 0.560
N1E C1E #7 S1E 10 41 72 0 114.435 121.240 -6.805 1.105 1.039
N1E C1E #7 S2E 10 41 72 0 122.407 121.240 1.167 0.031 1.039
S1E C1E #7 S2E 72 41 72 0 123.159 130.128 -6.969 1.018 0.912
TOTAL ANGLE STRAIN ENERGY = 8.3059
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 H1 41 10 28 0 124.109 -3.958 0.014 -0.042 0.300
H1 N1 #3 C1 28 10 41 0 124.109 -3.958 0.004 -0.004 0.100
C1 N1 #3 N1E 41 10 10 0 122.109 8.366 0.014 0.089 0.300
N1E N1 #3 C1 10 10 41 0 122.109 8.366 0.066 0.417 0.300
H1 N1 #3 N1E 28 10 10 0 113.782 -0.933 0.004 -0.001 0.100
N1E N1 #3 H1 10 10 28 0 113.782 -0.933 0.066 -0.046 0.300
S1 C1 #4 S2 72 41 72 0 123.159 -6.969 0.026 -0.230 0.500
S2 C1 #4 S1 72 41 72 0 123.159 -6.969 0.028 -0.241 0.500
S1 C1 #4 N1 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500
N1 C1 #4 S1 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300
S2 C1 #4 N1 72 41 10 0 122.407 1.167 0.028 0.040 0.500
N1 C1 #4 S2 10 41 72 0 122.407 1.167 0.014 0.012 0.300
N1 N1E #6 C1E 10 10 41 0 122.109 8.366 0.066 0.417 0.300
C1E N1E #6 N1 41 10 10 0 122.109 8.366 0.014 0.089 0.300
N1 N1E #6 H1E 10 10 28 0 113.783 -0.932 0.066 -0.046 0.300
H1E N1E #6 N1 28 10 10 0 113.783 -0.932 0.004 -0.001 0.100
C1E N1E #6 H1E 41 10 28 0 124.108 -3.959 0.014 -0.042 0.300
H1E N1E #6 C1E 28 10 41 0 124.108 -3.959 0.004 -0.004 0.100
N1E C1E #7 S1E 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300
S1E C1E #7 N1E 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500
N1E C1E #7 S2E 10 41 72 0 122.407 1.167 0.014 0.012 0.300
S2E C1E #7 N1E 72 41 10 0 122.407 1.167 0.028 0.040 0.500
S1E C1E #7 S2E 72 41 72 0 123.159 -6.969 0.026 -0.230 0.500
S2E C1E #7 S1E 72 41 72 0 123.159 -6.969 0.028 -0.241 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6056
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H1 N1E #6 41 10 28 10 0.000 0.000 -0.020
C1 N1 N1E H1 #5 41 10 10 28 0.000 0.000 -0.020
H1 N1 N1E C1 #4 28 10 10 41 0.000 0.000 -0.020
S1 C1 S2 N1 #3 72 41 72 10 0.000 0.000 0.180
S1 C1 N1 S2 #2 72 41 10 72 0.000 0.000 0.180
S2 C1 N1 S1 #1 72 41 10 72 0.000 0.000 0.180
N1 N1E C1E H1E #8 10 10 41 28 0.000 0.000 -0.020
N1 N1E H1E C1E #7 10 10 28 41 0.000 0.000 -0.020
C1E N1E H1E N1 #3 41 10 28 10 0.000 0.000 -0.020
N1E C1E S1E S2E #10 10 41 72 72 0.000 0.000 0.180
N1E C1E S2E S1E #9 10 41 72 72 0.000 0.000 0.180
S1E C1E S2E N1E #6 72 41 72 10 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #3 H1 72 41 10 28 0 0.000 0.000 0.000 6.000 0.000
S1 C1 #4 N1 #3 N1E 72 41 10 10 0 -180.000 0.000 0.000 6.000 0.000
S2 C1 #4 N1 #3 H1 72 41 10 28 0 180.000 0.000 0.000 6.000 0.000
S2 C1 #4 N1 #3 N1E 72 41 10 10 0 0.000 0.000 0.000 6.000 0.000
N1 N1E #6 C1E #7 S1E 10 10 41 72 0 -180.000 0.000 0.000 6.000 0.000
N1 N1E #6 C1E #7 S2E 10 10 41 72 0 0.001 0.000 0.000 6.000 0.000
C1 N1 #3 N1E #6 C1E 41 10 10 41 0 179.999 0.000 0.000 0.000 0.000
C1 N1 #3 N1E #6 H1E 41 10 10 28 0 0.000 0.000 0.000 0.000 0.000
H1 N1 #3 N1E #6 C1E 28 10 10 41 0 0.000 0.000 0.000 0.000 0.000
H1 N1 #3 N1E #6 H1E 28 10 10 28 0 -179.999 0.000 0.000 0.000 0.000
H1E N1E #6 C1E #7 S1E 28 10 41 72 0 -0.001 0.000 0.000 6.000 0.000
H1E N1E #6 C1E #7 S2E 28 10 41 72 0 179.999 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.257 8.957 17.891 -8.934 15.300 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #5 S1 #1 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028
N1E #6 S1 #1 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118
N1E #6 S2 #2 3.027 4.755 7.303 -2.548 40.434 4.379 0.118
C1E #7 S1 #1 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119
C1E #7 S2 #2 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119
C1E #7 C1 #4 3.653 -0.038 0.201 -0.239 42.611 3.984 0.068
C1E #7 H1 #5 2.571 0.298 0.628 -0.330 27.990 3.299 0.033
H1E #8 S2 #2 2.526 0.024 0.167 -0.143 -35.779 2.924 0.028
H1E #8 C1 #4 2.571 0.298 0.628 -0.330 27.990 3.299 0.033
S1E #9 S2 #2 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268
S1E #9 N1 #3 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118
S1E #9 C1 #4 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119
S1E #9 H1E #8 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028
S2E #10 S1 #1 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268
S2E #10 S2 #2 5.527 -0.152 0.032 -0.183 33.492 4.695 0.268
S2E #10 N1 #3 3.027 4.755 7.303 -2.548 40.434 4.379 0.118
S2E #10 C1 #4 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119
S2E #10 H1 #5 2.526 0.024 0.167 -0.143 -35.779 2.924 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIGCUR
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S11 #1 16 S21 #2 15 S31 #3 15 C11 #4 1
C21 #5 3 C31 #6 1 H11 #7 5 H21 #8 5
H31 #9 5 H41 #10 5 H51 #11 5 C31A #12 1
S31A #13 15 H41A #14 5 H51A #15 5 C21A #16 3
S11A #17 16 S21A #18 15 C11A #19 1 H11A #20 5
H21A #21 5 H31A #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S11 #1 S=C S21 #2 S S31 #3 S C11 #4 CR
C21 #5 CSS C31 #6 CR H11 #7 HC H21 #8 HC
H31 #9 HC H41 #10 HC H51 #11 HC C31A #12 CR
S31A #13 S H41A #14 HC H51A #15 HC C21A #16 CSS
S11A #17 S=C S21A #18 S C11A #19 CR H11A #20 HC
H21A #21 HC H31A #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S11 #1 -0.380 S21 #2 -0.371 S31 #3 -0.371 C11 #4 0.230
C21 #5 0.662 C31 #6 0.230 H11 #7 0.000 H21 #8 0.000
H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.230
S31A #13 -0.371 H41A #14 0.000 H51A #15 0.000 C21A #16 0.662
S11A #17 -0.380 S21A #18 -0.371 C11A #19 0.230 H11A #20 0.000
H21A #21 0.000 H31A #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S11 #1 0.000 S21 #2 0.000 S31 #3 0.000 C11 #4 0.000
C21 #5 0.000 C31 #6 0.000 H11 #7 0.000 H21 #8 0.000
H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.000
S31A #13 0.000 H41A #14 0.000 H51A #15 0.000 C21A #16 0.000
S11A #17 0.000 S21A #18 0.000 C11A #19 0.000 H11A #20 0.000
H21A #21 0.000 H31A #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -17.62974
Bond Stretching 0.39187
Angle Bending 2.32996
Out-of-Plane Bending 0.00720
Stretch-Bend 0.06965
Bond Torsion
Rotatable Bonds 10.83461
Ring Bonds 0.00000
Total Torsion 10.83461
Nonbonded
vdW Repulsion 22.65555
vdW Attraction -17.52432
Net vdW 5.13123
Electrostatic -36.39425
RMS gradient = 1.23E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S11 #1 C21 #5 16 3 0 1.672 1.665 0.007 0.016 4.735
S21 #2 C11 #4 15 1 0 1.807 1.805 0.002 0.001 2.893
S21 #2 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536
S31 #3 C21 #5 15 3 0 1.758 1.748 0.010 0.026 3.536
S31 #3 C31 #6 15 1 0 1.824 1.805 0.019 0.070 2.893
C11 #4 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #4 H21 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #4 H31 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C31 #6 H41 #10 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #6 H51 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C31 #6 C31A #12 1 1 0 1.528 1.508 0.020 0.115 4.258
C31A #12 S31A #13 1 15 0 1.824 1.805 0.019 0.070 2.893
C31A #12 H41A #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C31A #12 H51A #15 1 5 0 1.094 1.093 0.001 0.001 4.766
S31A #13 C21A #16 15 3 0 1.758 1.748 0.010 0.025 3.536
C21A #16 S11A #17 3 16 0 1.672 1.665 0.007 0.016 4.735
C21A #16 S21A #18 3 15 0 1.758 1.748 0.010 0.025 3.536
S21A #18 C11A #19 15 1 0 1.807 1.805 0.002 0.001 2.893
C11A #19 H11A #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C11A #19 H21A #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11A #19 H31A #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.3919
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C11 S21 #2 C21 1 15 3 0 98.916 97.326 1.590 0.073 1.325
C21 S31 #3 C31 3 15 1 0 100.742 97.326 3.416 0.331 1.325
S21 C11 #4 H11 15 1 5 0 109.170 109.609 -0.439 0.002 0.576
S21 C11 #4 H21 15 1 5 0 110.743 109.609 1.134 0.016 0.576
S21 C11 #4 H31 15 1 5 0 110.714 109.609 1.105 0.015 0.576
H11 C11 #4 H21 5 1 5 0 108.418 108.836 -0.418 0.002 0.516
H11 C11 #4 H31 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
H21 C11 #4 H31 5 1 5 0 109.285 108.836 0.449 0.002 0.516
S11 C21 #5 S21 16 3 15 0 122.677 124.329 -1.652 0.059 0.981
S11 C21 #5 S31 16 3 15 0 123.639 124.329 -0.690 0.010 0.981
S21 C21 #5 S31 15 3 15 0 113.680 115.620 -1.940 0.093 1.109
S31 C31 #6 H41 15 1 5 0 109.834 109.609 0.225 0.001 0.576
S31 C31 #6 H51 15 1 5 0 105.829 109.609 -3.780 0.185 0.576
S31 C31 #6 C31A 15 1 1 0 111.983 107.397 4.586 0.332 0.743
H41 C31 #6 H51 5 1 5 0 107.202 108.836 -1.634 0.031 0.516
H41 C31 #6 C31A 5 1 1 0 111.433 110.549 0.884 0.011 0.636
H51 C31 #6 C31A 5 1 1 0 110.302 110.549 -0.247 0.001 0.636
C31 C31A #12 S31A 1 1 15 0 111.982 107.397 4.585 0.332 0.743
C31 C31A #12 H41A 1 1 5 0 111.433 110.549 0.884 0.011 0.636
C31 C31A #12 H51A 1 1 5 0 110.298 110.549 -0.251 0.001 0.636
S31A C31A #12 H41A 15 1 5 0 109.835 109.609 0.226 0.001 0.576
S31A C31A #12 H51A 15 1 5 0 105.830 109.609 -3.779 0.185 0.576
H41A C31A #12 H51A 5 1 5 0 107.206 108.836 -1.630 0.030 0.516
C31A S31A #13 C21A 1 15 3 0 100.740 97.326 3.414 0.331 1.325
S31A C21A #16 S11A 15 3 16 0 123.637 124.329 -0.692 0.010 0.981
S31A C21A #16 S21A 15 3 15 0 113.681 115.620 -1.939 0.093 1.109
S11A C21A #16 S21A 16 3 15 0 122.677 124.329 -1.652 0.059 0.981
C21A S21A #18 C11A 3 15 1 0 98.916 97.326 1.590 0.073 1.325
S21A C11A #19 H11A 15 1 5 0 109.170 109.609 -0.439 0.002 0.576
S21A C11A #19 H21A 15 1 5 0 110.744 109.609 1.135 0.016 0.576
S21A C11A #19 H31A 15 1 5 0 110.711 109.609 1.102 0.015 0.576
H11A C11A #19 H21A 5 1 5 0 108.419 108.836 -0.417 0.002 0.516
H11A C11A #19 H31A 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
H21A C11A #19 H31A 5 1 5 0 109.284 108.836 0.448 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 2.3300
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C11 S21 #2 C21 1 15 3 0 98.916 1.590 0.002 0.003 0.300
C21 S21 #2 C11 3 15 1 0 98.916 1.590 0.010 0.012 0.300
C21 S31 #3 C31 3 15 1 0 100.742 3.416 0.010 0.026 0.300
C31 S31 #3 C21 1 15 3 0 100.742 3.416 0.019 0.048 0.300
S21 C11 #4 H11 15 1 5 0 109.170 -0.439 0.002 -0.001 0.255
H11 C11 #4 S21 5 1 15 0 109.170 -0.439 0.000 0.000 0.018
S21 C11 #4 H21 15 1 5 0 110.743 1.134 0.002 0.002 0.255
H21 C11 #4 S21 5 1 15 0 110.743 1.134 0.000 0.000 0.018
S21 C11 #4 H31 15 1 5 0 110.714 1.105 0.002 0.002 0.255
H31 C11 #4 S21 5 1 15 0 110.714 1.105 0.000 0.000 0.018
H11 C11 #4 H21 5 1 5 0 108.418 -0.418 0.000 0.000 0.115
H21 C11 #4 H11 5 1 5 0 108.418 -0.418 0.000 0.000 0.115
H11 C11 #4 H31 5 1 5 0 108.449 -0.387 0.000 0.000 0.115
H31 C11 #4 H11 5 1 5 0 108.449 -0.387 0.000 0.000 0.115
H21 C11 #4 H31 5 1 5 0 109.285 0.449 0.000 0.000 0.115
H31 C11 #4 H21 5 1 5 0 109.285 0.449 0.000 0.000 0.115
S11 C21 #5 S21 16 3 15 0 122.677 -1.652 0.007 -0.014 0.500
S21 C21 #5 S11 15 3 16 0 122.677 -1.652 0.010 -0.021 0.500
S11 C21 #5 S31 16 3 15 0 123.639 -0.690 0.007 -0.006 0.500
S31 C21 #5 S11 15 3 16 0 123.639 -0.690 0.010 -0.009 0.500
S21 C21 #5 S31 15 3 15 0 113.680 -1.940 0.010 -0.024 0.500
S31 C21 #5 S21 15 3 15 0 113.680 -1.940 0.010 -0.025 0.500
S31 C31 #6 H41 15 1 5 0 109.834 0.225 0.019 0.003 0.255
H41 C31 #6 S31 5 1 15 0 109.834 0.225 0.002 0.000 0.018
S31 C31 #6 H51 15 1 5 0 105.829 -3.780 0.019 -0.045 0.255
H51 C31 #6 S31 5 1 15 0 105.829 -3.780 0.001 0.000 0.018
S31 C31 #6 C31A 15 1 1 0 111.983 4.586 0.019 0.047 0.217
C31A C31 #6 S31 1 1 15 0 111.983 4.586 0.020 0.032 0.139
H41 C31 #6 H51 5 1 5 0 107.202 -1.634 0.002 -0.001 0.115
H51 C31 #6 H41 5 1 5 0 107.202 -1.634 0.001 -0.001 0.115
H41 C31 #6 C31A 5 1 1 0 111.433 0.884 0.002 0.000 0.070
C31A C31 #6 H41 1 1 5 0 111.433 0.884 0.020 0.010 0.227
H51 C31 #6 C31A 5 1 1 0 110.302 -0.247 0.001 0.000 0.070
C31A C31 #6 H51 1 1 5 0 110.302 -0.247 0.020 -0.003 0.227
C31 C31A #12 S31A 1 1 15 0 111.982 4.585 0.020 0.032 0.139
S31A C31A #12 C31 15 1 1 0 111.982 4.585 0.019 0.047 0.217
C31 C31A #12 H41A 1 1 5 0 111.433 0.884 0.020 0.010 0.227
H41A C31A #12 C31 5 1 1 0 111.433 0.884 0.002 0.000 0.070
C31 C31A #12 H51A 1 1 5 0 110.298 -0.251 0.020 -0.003 0.227
H51A C31A #12 C31 5 1 1 0 110.298 -0.251 0.001 0.000 0.070
S31A C31A #12 H41A 15 1 5 0 109.835 0.226 0.019 0.003 0.255
H41A C31A #12 S31A 5 1 15 0 109.835 0.226 0.002 0.000 0.018
S31A C31A #12 H51A 15 1 5 0 105.830 -3.779 0.019 -0.045 0.255
H51A C31A #12 S31A 5 1 15 0 105.830 -3.779 0.001 0.000 0.018
H41A C31A #12 H51A 5 1 5 0 107.206 -1.630 0.002 -0.001 0.115
H51A C31A #12 H41A 5 1 5 0 107.206 -1.630 0.001 -0.001 0.115
C31A S31A #13 C21A 1 15 3 0 100.740 3.414 0.019 0.048 0.300
C21A S31A #13 C31A 3 15 1 0 100.740 3.414 0.010 0.026 0.300
S31A C21A #16 S11A 15 3 16 0 123.637 -0.692 0.010 -0.009 0.500
S11A C21A #16 S31A 16 3 15 0 123.637 -0.692 0.007 -0.006 0.500
S31A C21A #16 S21A 15 3 15 0 113.681 -1.939 0.010 -0.024 0.500
S21A C21A #16 S31A 15 3 15 0 113.681 -1.939 0.010 -0.024 0.500
S11A C21A #16 S21A 16 3 15 0 122.677 -1.652 0.007 -0.014 0.500
S21A C21A #16 S11A 15 3 16 0 122.677 -1.652 0.010 -0.021 0.500
C21A S21A #18 C11A 3 15 1 0 98.916 1.590 0.010 0.012 0.300
C11A S21A #18 C21A 1 15 3 0 98.916 1.590 0.002 0.003 0.300
S21A C11A #19 H11A 15 1 5 0 109.170 -0.439 0.002 -0.001 0.255
H11A C11A #19 S21A 5 1 15 0 109.170 -0.439 0.000 0.000 0.018
S21A C11A #19 H21A 15 1 5 0 110.744 1.135 0.002 0.002 0.255
H21A C11A #19 S21A 5 1 15 0 110.744 1.135 0.000 0.000 0.018
S21A C11A #19 H31A 15 1 5 0 110.711 1.102 0.002 0.002 0.255
H31A C11A #19 S21A 5 1 15 0 110.711 1.102 0.000 0.000 0.018
H11A C11A #19 H21A 5 1 5 0 108.419 -0.417 0.000 0.000 0.115
H21A C11A #19 H11A 5 1 5 0 108.419 -0.417 0.000 0.000 0.115
H11A C11A #19 H31A 5 1 5 0 108.450 -0.386 0.000 0.000 0.115
H31A C11A #19 H11A 5 1 5 0 108.450 -0.386 0.000 0.000 0.115
H21A C11A #19 H31A 5 1 5 0 109.284 0.448 0.000 0.000 0.115
H31A C11A #19 H21A 5 1 5 0 109.284 0.448 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0697
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C21 S21 S31 #3 16 3 15 15 0.662 0.001 0.130
S11 C21 S31 S21 #2 16 3 15 15 -0.670 0.001 0.130
S21 C21 S31 S11 #1 15 3 15 16 0.609 0.001 0.130
S31A C21A S11A S21A #18 15 3 16 15 -0.673 0.001 0.130
S31A C21A S21A S11A #17 15 3 15 16 0.611 0.001 0.130
S11A C21A S21A S31A #13 16 3 15 15 -0.665 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0072
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S11 C21 #5 S21 #2 C11 16 3 15 1 0 -88.150 1.422 0.000 1.423 0.000
S11 C21 #5 S31 #3 C31 16 3 15 1 0 -71.843 1.285 0.000 1.423 0.000
S21 C21 #5 S31 #3 C31 15 3 15 1 0 108.888 1.274 0.000 1.423 0.000
S31 C21 #5 S21 #2 C11 15 3 15 1 0 91.127 1.422 0.000 1.423 0.000
S31 C31 #6 C31A #12 S31A 15 1 1 15 0 -180.000 0.000 -0.177 0.000 0.049
S31 C31 #6 C31A #12 H41A 15 1 1 5 0 -56.526 0.441 1.142 -0.644 0.367
S31 C31 #6 C31A #12 H51A 15 1 1 5 0 62.422 0.331 1.142 -0.644 0.367
C21 S21 #2 C11 #4 H11 3 15 1 5 0 -178.809 0.000 0.000 0.000 0.400
C21 S21 #2 C11 #4 H21 3 15 1 5 0 61.894 0.001 0.000 0.000 0.400
C21 S21 #2 C11 #4 H31 3 15 1 5 0 -59.490 0.000 0.000 0.000 0.400
C21 S31 #3 C31 #6 H41 3 15 1 5 0 52.473 0.015 0.000 0.000 0.400
C21 S31 #3 C31 #6 H51 3 15 1 5 0 167.880 0.039 0.000 0.000 0.400
C21 S31 #3 C31 #6 C31A 3 15 1 1 0 -71.896 0.038 0.000 0.000 0.400
C31 C31A #12 S31A #13 C21A 1 1 15 3 0 71.895 0.038 0.000 0.000 0.400
H41 C31 #6 C31A #12 S31A 5 1 1 15 0 56.526 0.441 1.142 -0.644 0.367
H41 C31 #6 C31A #12 H41A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314
H41 C31 #6 C31A #12 H51A 5 1 1 5 0 -61.052 -0.850 0.284 -1.386 0.314
H51 C31 #6 C31A #12 S31A 5 1 1 15 0 -62.420 0.331 1.142 -0.644 0.367
H51 C31 #6 C31A #12 H41A 5 1 1 5 0 61.053 -0.850 0.284 -1.386 0.314
H51 C31 #6 C31A #12 H51A 5 1 1 5 0 -179.998 0.000 0.284 -1.386 0.314
C31A S31A #13 C21A #16 S11A 1 15 3 16 0 71.845 1.285 0.000 1.423 0.000
C31A S31A #13 C21A #16 S21A 1 15 3 15 0 -108.890 1.274 0.000 1.423 0.000
S31A C21A #16 S21A #18 C11A 15 3 15 1 0 -91.126 1.422 0.000 1.423 0.000
H41A C31A #12 S31A #13 C21A 5 1 15 3 0 -52.474 0.015 0.000 0.000 0.400
H51A C31A #12 S31A #13 C21A 5 1 15 3 0 -167.886 0.039 0.000 0.000 0.400
C21A S21A #18 C11A #19 H11A 3 15 1 5 0 178.808 0.000 0.000 0.000 0.400
C21A S21A #18 C11A #19 H21A 3 15 1 5 0 -61.892 0.001 0.000 0.000 0.400
C21A S21A #18 C11A #19 H31A 3 15 1 5 0 59.491 0.000 0.000 0.000 0.400
S11A C21A #16 S21A #18 C11A 16 3 15 1 0 88.147 1.422 0.000 1.423 0.000
TOTAL TORSION STRAIN ENERGY = 10.8346
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.428 5.131 22.656 -17.524 -36.394 10.835
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C11 #4 S11 #1 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118
C11 #4 S31 #3 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128
C31 #6 S11 #1 3.569 0.485 1.367 -0.883 -6.014 4.372 0.118
C31 #6 S21 #2 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128
H11 #7 C21 #5 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027
H21 #8 S11 #1 3.385 0.165 0.455 -0.290 0.000 4.159 0.038
H21 #8 S31 #3 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044
H21 #8 C21 #5 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H31 #9 S11 #1 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038
H31 #9 S31 #3 3.313 0.087 0.357 -0.270 0.000 3.929 0.044
H31 #9 C21 #5 2.888 0.182 0.425 -0.243 0.000 3.633 0.027
H41 #10 S11 #1 3.127 0.573 1.055 -0.482 0.000 4.159 0.038
H41 #10 S21 #2 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044
H41 #10 C21 #5 2.871 0.201 0.454 -0.253 0.000 3.633 0.027
H51 #11 S11 #1 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038
H51 #11 C21 #5 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027
C31A #12 S11 #1 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118
C31A #12 S21 #2 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128
C31A #12 C21 #5 3.299 0.181 0.625 -0.445 11.322 3.961 0.068
S31A #13 S11 #1 5.545 -0.120 0.018 -0.139 8.367 4.529 0.263
S31A #13 S21 #2 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268
S31A #13 S31 #3 4.451 -0.264 0.212 -0.475 7.616 4.369 0.268
S31A #13 C21 #5 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129
S31A #13 H41 #10 2.968 0.629 1.176 -0.547 0.000 3.929 0.044
S31A #13 H51 #11 3.002 0.538 1.046 -0.508 0.000 3.929 0.044
H41A #14 S21 #2 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044
H41A #14 S31 #3 2.968 0.629 1.176 -0.547 0.000 3.929 0.044
H41A #14 C21 #5 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027
H41A #14 H41 #10 3.094 -0.020 0.013 -0.033 0.000 2.970 0.022
H41A #14 H51 #11 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H51A #15 S11 #1 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038
H51A #15 S21 #2 3.185 0.208 0.556 -0.348 0.000 3.929 0.044
H51A #15 S31 #3 3.002 0.538 1.046 -0.509 0.000 3.929 0.044
H51A #15 C21 #5 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H51A #15 H41 #10 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H51A #15 H51 #11 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
C21A #16 S31 #3 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129
C21A #16 C31 #6 3.299 0.181 0.625 -0.445 11.322 3.961 0.068
C21A #16 H41 #10 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027
C21A #16 H51 #11 2.899 0.171 0.409 -0.238 0.000 3.633 0.027
C21A #16 H41A #14 2.871 0.201 0.454 -0.253 0.000 3.633 0.027
C21A #16 H51A #15 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027
S11A #17 S31 #3 5.545 -0.120 0.018 -0.139 8.368 4.529 0.263
S11A #17 C31 #6 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118
S11A #17 H51 #11 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038
S11A #17 C31A #12 3.569 0.485 1.368 -0.883 -6.015 4.372 0.118
S11A #17 H41A #14 3.127 0.573 1.056 -0.482 0.000 4.159 0.038
S11A #17 H51A #15 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038
S21A #18 S31 #3 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268
S21A #18 C31 #6 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128
S21A #18 H41 #10 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044
S21A #18 H51 #11 3.185 0.208 0.556 -0.348 0.000 3.929 0.044
S21A #18 C31A #12 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128
S21A #18 H41A #14 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044
C11A #19 S31A #13 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128
C11A #19 S11A #17 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118
H11A #20 C21A #16 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027
H21A #21 S31A #13 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044
H21A #21 C21A #16 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H21A #21 S11A #17 3.385 0.165 0.455 -0.290 0.000 4.159 0.038
H31A #22 S31A #13 3.313 0.087 0.357 -0.270 0.000 3.929 0.044
H31A #22 C21A #16 2.888 0.182 0.425 -0.243 0.000 3.633 0.027
H31A #22 S11A #17 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIGLEK
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O11 #3 7 O13 #4 6
O14 #5 6 O15 #6 32 O16 #7 32 N1 #8 10
N2 #9 45 C1 #10 3 C2 #11 20 C3 #12 20
C4 #13 1 C5 #14 37 C6 #15 37 C7 #16 37
C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 3
C12 #21 37 C13 #22 37 C14 #23 37 C15 #24 37
C16 #25 37 C17 #26 37 H2 #27 5 H3 #28 5
H41 #29 5 H42 #30 5 H6 #31 5 H7 #32 5
H9 #33 5 H10 #34 5 H15 #35 5 H16 #36 5
H17 #37 5 H1 #38 28 H14 #39 29 H13 #40 29
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CO O2 #2 OC=O O11 #3 O=CN O13 #4 OC=C
O14 #5 OC=C O15 #6 O2N O16 #7 O2N N1 #8 NC=O
N2 #9 NO2 C1 #10 COO C2 #11 CR4R C3 #12 CR4R
C4 #13 CR C5 #14 CB C6 #15 CB C7 #16 CB
C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 C=ON
C12 #21 CB C13 #22 CB C14 #23 CB C15 #24 CB
C16 #25 CB C17 #26 CB H2 #27 HC H3 #28 HC
H41 #29 HC H42 #30 HC H6 #31 HC H7 #32 HC
H9 #33 HC H10 #34 HC H15 #35 HC H16 #36 HC
H17 #37 HC H1 #38 HNCO H14 #39 HOCC H13 #40 HOCC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.408 O11 #3 -0.570 O13 #4 -0.532
O14 #5 -0.532 O15 #6 -0.520 O16 #7 -0.520 N1 #8 -0.655
N2 #9 0.907 C1 #10 0.667 C2 #11 0.278 C3 #12 0.258
C4 #13 0.143 C5 #14 -0.143 C6 #15 -0.150 C7 #16 -0.150
C8 #17 0.133 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.544
C12 #21 0.086 C13 #22 0.083 C14 #23 0.083 C15 #24 -0.150
C16 #25 -0.150 C17 #26 -0.150 H2 #27 0.000 H3 #28 0.000
H41 #29 0.000 H42 #30 0.000 H6 #31 0.150 H7 #32 0.150
H9 #33 0.150 H10 #34 0.150 H15 #35 0.150 H16 #36 0.150
H17 #37 0.150 H1 #38 0.370 H14 #39 0.450 H13 #40 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O11 #3 0.000 O13 #4 0.000
O14 #5 0.000 O15 #6 0.000 O16 #7 0.000 N1 #8 0.000
N2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000
C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000
C12 #21 0.000 C13 #22 0.000 C14 #23 0.000 C15 #24 0.000
C16 #25 0.000 C17 #26 0.000 H2 #27 0.000 H3 #28 0.000
H41 #29 0.000 H42 #30 0.000 H6 #31 0.000 H7 #32 0.000
H9 #33 0.000 H10 #34 0.000 H15 #35 0.000 H16 #36 0.000
H17 #37 0.000 H1 #38 0.000 H14 #39 0.000 H13 #40 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 87.73651
Bond Stretching 5.41301
Angle Bending 13.60935
Out-of-Plane Bending 0.08715
Stretch-Bend 0.25045
Bond Torsion
Rotatable Bonds 2.04082
Ring Bonds 2.24619
Total Torsion 4.28701
Nonbonded
vdW Repulsion 100.70518
vdW Attraction -55.84526
Net vdW 44.85992
Electrostatic 19.22962
RMS gradient = 3.50E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #10 7 3 0 1.209 1.222 -0.013 0.151 12.950
O2 #2 C1 #10 6 3 0 1.356 1.355 0.001 0.000 5.801
O2 #2 C3 #12 6 20 0 1.468 1.433 0.035 0.450 5.623
O11 #3 C11 #20 7 3 0 1.229 1.222 0.007 0.051 12.950
O13 #4 C13 #22 6 37 0 1.375 1.376 -0.001 0.001 5.614
O13 #4 H13 #40 6 29 0 0.986 0.973 0.013 0.088 7.839
O14 #5 C14 #23 6 37 0 1.365 1.376 -0.011 0.047 5.614
O14 #5 H14 #39 6 29 0 0.979 0.973 0.006 0.019 7.839
O15 #6 N2 #9 32 45 0 1.239 1.233 0.006 0.027 9.420
O16 #7 N2 #9 32 45 0 1.240 1.233 0.007 0.031 9.420
N1 #8 C2 #11 10 20 0 1.485 1.456 0.029 0.250 4.240
N1 #8 C11 #20 10 3 0 1.379 1.369 0.010 0.039 5.829
N1 #8 H1 #38 10 28 0 1.013 1.015 -0.002 0.002 6.663
N2 #9 C8 #17 45 37 0 1.468 1.431 0.037 0.427 4.705
C1 #10 C2 #11 3 20 0 1.545 1.530 0.015 0.055 3.298
C2 #11 C3 #12 20 20 0 1.550 1.526 0.024 0.143 3.663
C2 #11 H2 #27 20 5 0 1.097 1.093 0.004 0.005 4.852
C3 #12 C4 #13 20 1 0 1.531 1.504 0.027 0.226 4.650
C3 #12 H3 #28 20 5 0 1.098 1.093 0.005 0.009 4.852
C4 #13 C5 #14 1 37 0 1.511 1.486 0.025 0.213 4.957
C4 #13 H41 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C4 #13 H42 #30 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #14 C6 #15 37 37 0 1.403 1.374 0.029 0.319 5.573
C5 #14 C10 #19 37 37 0 1.405 1.374 0.031 0.367 5.573
C6 #15 C7 #16 37 37 0 1.398 1.374 0.024 0.217 5.573
C6 #15 H6 #31 37 5 0 1.088 1.084 0.004 0.007 5.306
C7 #16 C8 #17 37 37 0 1.400 1.374 0.026 0.249 5.573
C7 #16 H7 #32 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #17 C9 #18 37 37 0 1.399 1.374 0.025 0.237 5.573
C9 #18 C10 #19 37 37 0 1.397 1.374 0.023 0.207 5.573
C9 #18 H9 #33 37 5 0 1.088 1.084 0.004 0.007 5.306
C10 #19 H10 #34 37 5 0 1.089 1.084 0.005 0.008 5.306
C11 #20 C12 #21 3 37 1 1.486 1.457 0.029 0.251 4.488
C12 #21 C13 #22 37 37 0 1.402 1.374 0.028 0.303 5.573
C12 #21 C17 #26 37 37 0 1.404 1.374 0.030 0.342 5.573
C13 #22 C14 #23 37 37 0 1.393 1.374 0.019 0.143 5.573
C14 #23 C15 #24 37 37 0 1.387 1.374 0.013 0.069 5.573
C15 #24 C16 #25 37 37 0 1.394 1.374 0.020 0.159 5.573
C15 #24 H15 #35 37 5 0 1.087 1.084 0.003 0.003 5.306
C16 #25 C17 #26 37 37 0 1.400 1.374 0.026 0.264 5.573
C16 #25 H16 #36 37 5 0 1.088 1.084 0.004 0.006 5.306
C17 #26 H17 #37 37 5 0 1.086 1.084 0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 5.4130
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O2 #2 C3 3 6 20 4 92.737 91.216 1.521 0.088 1.748
C13 O13 #4 H13 37 6 29 0 107.230 105.409 1.821 0.052 0.726
C14 O14 #5 H14 37 6 29 0 105.232 105.409 -0.177 0.001 0.726
C2 N1 #8 C11 20 10 3 0 120.622 122.540 -1.918 0.076 0.936
C2 N1 #8 H1 20 10 28 0 119.377 123.394 -4.017 0.202 0.555
C11 N1 #8 H1 3 10 28 0 119.961 120.277 -0.316 0.001 0.575
O15 N2 #9 O16 32 45 32 0 124.476 128.036 -3.560 0.418 1.467
O15 N2 #9 C8 32 45 37 0 117.815 117.857 -0.042 0.000 1.298
O16 N2 #9 C8 32 45 37 0 117.707 117.857 -0.150 0.001 1.298
O1 C1 #10 O2 7 3 6 0 128.541 124.425 4.116 0.417 1.155
O1 C1 #10 C2 7 3 20 0 137.353 129.492 7.861 0.913 0.713
O2 C1 #10 C2 6 3 20 4 94.077 93.130 0.947 0.029 1.495
N1 C2 #11 C1 10 20 3 0 116.202 113.988 2.214 0.108 1.016
N1 C2 #11 C3 10 20 20 0 117.991 113.170 4.821 0.508 1.032
N1 C2 #11 H2 10 20 5 0 111.727 112.010 -0.283 0.001 0.663
C1 C2 #11 C3 3 20 20 4 82.706 88.961 -6.255 1.364 1.524
C1 C2 #11 H2 3 20 5 0 111.179 112.989 -1.810 0.045 0.624
C3 C2 #11 H2 20 20 5 0 114.080 113.940 0.140 0.000 0.564
O2 C3 #12 C2 6 20 20 4 89.613 93.413 -3.800 0.466 1.433
O2 C3 #12 C4 6 20 1 0 108.554 110.677 -2.123 0.123 1.231
O2 C3 #12 H3 6 20 5 0 108.965 111.352 -2.387 0.104 0.818
C2 C3 #12 C4 20 20 1 0 123.094 113.313 9.781 0.981 0.502
C2 C3 #12 H3 20 20 5 0 112.028 113.940 -1.912 0.046 0.564
C4 C3 #12 H3 1 20 5 0 111.633 114.057 -2.424 0.055 0.417
C3 C4 #13 C5 20 1 37 0 112.739 107.428 5.311 0.626 1.052
C3 C4 #13 H41 20 1 5 0 109.823 111.000 -1.177 0.022 0.706
C3 C4 #13 H42 20 1 5 0 109.657 111.000 -1.343 0.028 0.706
C5 C4 #13 H41 37 1 5 0 108.115 109.491 -1.376 0.026 0.627
C5 C4 #13 H42 37 1 5 0 109.910 109.491 0.419 0.002 0.627
H41 C4 #13 H42 5 1 5 0 106.389 108.836 -2.447 0.069 0.516
C4 C5 #14 C6 1 37 37 0 121.393 120.419 0.974 0.017 0.803
C4 C5 #14 C10 1 37 37 0 119.660 120.419 -0.759 0.010 0.803
C6 C5 #14 C10 37 37 37 0 118.914 119.977 -1.063 0.017 0.669
C5 C6 #15 C7 37 37 37 0 120.667 119.977 0.690 0.007 0.669
C5 C6 #15 H6 37 37 5 0 120.843 120.571 0.272 0.001 0.563
C7 C6 #15 H6 37 37 5 0 118.490 120.571 -2.081 0.054 0.563
C6 C7 #16 C8 37 37 37 0 119.630 119.977 -0.347 0.002 0.669
C6 C7 #16 H7 37 37 5 0 119.116 120.571 -1.455 0.026 0.563
C8 C7 #16 H7 37 37 5 0 121.253 120.571 0.682 0.006 0.563
N2 C8 #17 C7 45 37 37 0 119.754 112.337 7.417 1.274 1.114
N2 C8 #17 C9 45 37 37 0 119.791 112.337 7.454 1.286 1.114
C7 C8 #17 C9 37 37 37 0 120.455 119.977 0.478 0.003 0.669
C8 C9 #18 C10 37 37 37 0 119.479 119.977 -0.498 0.004 0.669
C8 C9 #18 H9 37 37 5 0 121.235 120.571 0.664 0.005 0.563
C10 C9 #18 H9 37 37 5 0 119.284 120.571 -1.287 0.021 0.563
C5 C10 #19 C9 37 37 37 0 120.812 119.977 0.835 0.010 0.669
C5 C10 #19 H10 37 37 5 0 120.551 120.571 -0.020 0.000 0.563
C9 C10 #19 H10 37 37 5 0 118.636 120.571 -1.935 0.047 0.563
O11 C11 #20 N1 7 3 10 0 122.523 127.152 -4.629 0.440 0.907
O11 C11 #20 C12 7 3 37 1 119.260 119.968 -0.708 0.008 0.734
N1 C11 #20 C12 10 3 37 1 118.147 112.495 5.652 0.741 1.101
C11 C12 #21 C13 3 37 37 1 118.961 114.475 4.486 0.341 0.798
C11 C12 #21 C17 3 37 37 1 122.046 114.475 7.571 0.950 0.798
C13 C12 #21 C17 37 37 37 0 118.993 119.977 -0.984 0.014 0.669
O13 C13 #22 C12 6 37 37 0 123.607 116.495 7.112 1.020 0.968
O13 C13 #22 C14 6 37 37 0 116.373 116.495 -0.122 0.000 0.968
C12 C13 #22 C14 37 37 37 0 120.018 119.977 0.041 0.000 0.669
O14 C14 #23 C13 6 37 37 0 120.164 116.495 3.669 0.278 0.968
O14 C14 #23 C15 6 37 37 0 118.781 116.495 2.286 0.109 0.968
C13 C14 #23 C15 37 37 37 0 121.056 119.977 1.079 0.017 0.669
C14 C15 #24 C16 37 37 37 0 119.366 119.977 -0.611 0.005 0.669
C14 C15 #24 H15 37 37 5 0 119.956 120.571 -0.615 0.005 0.563
C16 C15 #24 H15 37 37 5 0 120.674 120.571 0.103 0.000 0.563
C15 C16 #25 C17 37 37 37 0 120.260 119.977 0.283 0.001 0.669
C15 C16 #25 H16 37 37 5 0 119.597 120.571 -0.974 0.012 0.563
C17 C16 #25 H16 37 37 5 0 120.142 120.571 -0.429 0.002 0.563
C12 C17 #26 C16 37 37 37 0 120.268 119.977 0.291 0.001 0.669
C12 C17 #26 H17 37 37 5 0 121.752 120.571 1.181 0.017 0.563
C16 C17 #26 H17 37 37 5 0 117.959 120.571 -2.612 0.086 0.563
TOTAL ANGLE STRAIN ENERGY = 13.6093
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O2 #2 C3 3 6 20 4 92.737 1.521 0.001 0.002 0.456
C3 O2 #2 C1 20 6 3 4 92.737 1.521 0.035 0.050 0.379
C13 O13 #4 H13 37 6 29 0 107.230 1.821 -0.001 -0.001 0.241
H13 O13 #4 C13 29 6 37 0 107.230 1.821 0.013 0.008 0.130
C14 O14 #5 H14 37 6 29 0 105.232 -0.177 -0.011 0.001 0.241
H14 O14 #5 C14 29 6 37 0 105.232 -0.177 0.006 0.000 0.130
C2 N1 #8 C11 20 10 3 0 120.622 -1.918 0.029 -0.043 0.300
C11 N1 #8 C2 3 10 20 0 120.622 -1.918 0.010 -0.014 0.300
C2 N1 #8 H1 20 10 28 0 119.377 -4.017 0.029 -0.089 0.300
H1 N1 #8 C2 28 10 20 0 119.377 -4.017 -0.002 0.002 0.100
C11 N1 #8 H1 3 10 28 0 119.961 -0.316 0.010 -0.001 0.137
H1 N1 #8 C11 28 10 3 0 119.961 -0.316 -0.002 0.000 0.066
O15 N2 #9 O16 32 45 32 0 124.476 -3.560 0.006 -0.017 0.300
O16 N2 #9 O15 32 45 32 0 124.476 -3.560 0.007 -0.018 0.300
O15 N2 #9 C8 32 45 37 0 117.815 -0.042 0.006 0.000 0.300
C8 N2 #9 O15 37 45 32 0 117.815 -0.042 0.037 -0.001 0.300
O16 N2 #9 C8 32 45 37 0 117.707 -0.150 0.007 -0.001 0.300
C8 N2 #9 O16 37 45 32 0 117.707 -0.150 0.037 -0.004 0.300
O1 C1 #10 O2 7 3 6 0 128.541 4.116 -0.013 -0.075 0.578
O2 C1 #10 O1 6 3 7 0 128.541 4.116 0.001 0.005 0.494
O1 C1 #10 C2 7 3 20 0 137.353 7.861 -0.013 -0.214 0.865
C2 C1 #10 O1 20 3 7 0 137.353 7.861 0.015 -0.055 -0.181
O2 C1 #10 C2 6 3 20 4 94.077 0.947 0.001 0.003 1.179
C2 C1 #10 O2 20 3 6 4 94.077 0.947 0.015 0.028 0.752
N1 C2 #11 C1 10 20 3 0 116.202 2.214 0.029 0.049 0.300
C1 C2 #11 N1 3 20 10 0 116.202 2.214 0.015 0.026 0.300
N1 C2 #11 C3 10 20 20 0 117.991 4.821 0.029 0.107 0.300
C3 C2 #11 N1 20 20 10 0 117.991 4.821 0.024 0.087 0.300
N1 C2 #11 H2 10 20 5 0 111.727 -0.283 0.029 -0.006 0.300
H2 C2 #11 N1 5 20 10 0 111.727 -0.283 0.004 0.000 0.100
C1 C2 #11 C3 3 20 20 4 82.706 -6.255 0.015 -0.147 0.607
C3 C2 #11 C1 20 20 3 4 82.706 -6.255 0.024 -0.164 0.437
C1 C2 #11 H2 3 20 5 0 111.179 -1.810 0.015 0.003 -0.049
H2 C2 #11 C1 5 20 3 0 111.179 -1.810 0.004 -0.003 0.171
C3 C2 #11 H2 20 20 5 0 114.080 0.140 0.024 0.001 0.079
H2 C2 #11 C3 5 20 20 0 114.080 0.140 0.004 0.000 0.101
O2 C3 #12 C2 6 20 20 4 89.613 -3.800 0.035 -0.271 0.823
C2 C3 #12 O2 20 20 6 4 89.613 -3.800 0.024 -0.090 0.396
O2 C3 #12 C4 6 20 1 0 108.554 -2.123 0.035 -0.055 0.300
C4 C3 #12 O2 1 20 6 0 108.554 -2.123 0.027 -0.043 0.300
O2 C3 #12 H3 6 20 5 0 108.965 -2.387 0.035 -0.065 0.312
H3 C3 #12 O2 5 20 6 0 108.965 -2.387 0.005 -0.002 0.051
C2 C3 #12 C4 20 20 1 0 123.094 9.781 0.024 0.002 0.004
C4 C3 #12 C2 1 20 20 0 123.094 9.781 0.027 0.117 0.179
C2 C3 #12 H3 20 20 5 0 112.028 -1.912 0.024 -0.009 0.079
H3 C3 #12 C2 5 20 20 0 112.028 -1.912 0.005 -0.002 0.101
C4 C3 #12 H3 1 20 5 0 111.633 -2.424 0.027 -0.047 0.290
H3 C3 #12 C4 5 20 1 0 111.633 -2.424 0.005 -0.003 0.098
C3 C4 #13 C5 20 1 37 0 112.739 5.311 0.027 0.107 0.300
C5 C4 #13 C3 37 1 20 0 112.739 5.311 0.025 0.100 0.300
C3 C4 #13 H41 20 1 5 0 109.823 -1.177 0.027 -0.026 0.327
H41 C4 #13 C3 5 1 20 0 109.823 -1.177 0.004 -0.001 0.069
C3 C4 #13 H42 20 1 5 0 109.657 -1.343 0.027 -0.029 0.327
H42 C4 #13 C3 5 1 20 0 109.657 -1.343 0.004 -0.001 0.069
C5 C4 #13 H41 37 1 5 0 108.115 -1.376 0.025 -0.025 0.287
H41 C4 #13 C5 5 1 37 0 108.115 -1.376 0.004 -0.001 0.074
C5 C4 #13 H42 37 1 5 0 109.910 0.419 0.025 0.008 0.287
H42 C4 #13 C5 5 1 37 0 109.910 0.419 0.004 0.000 0.074
H41 C4 #13 H42 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115
H42 C4 #13 H41 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115
C4 C5 #14 C6 1 37 37 0 121.393 0.974 0.025 0.030 0.485
C6 C5 #14 C4 37 37 1 0 121.393 0.974 0.029 0.022 0.311
C4 C5 #14 C10 1 37 37 0 119.660 -0.759 0.025 -0.023 0.485
C10 C5 #14 C4 37 37 1 0 119.660 -0.759 0.031 -0.018 0.311
C6 C5 #14 C10 37 37 37 0 118.914 -1.063 0.029 0.032 -0.411
C10 C5 #14 C6 37 37 37 0 118.914 -1.063 0.031 0.034 -0.411
C5 C6 #15 C7 37 37 37 0 120.667 0.690 0.029 -0.021 -0.411
C7 C6 #15 C5 37 37 37 0 120.667 0.690 0.024 -0.017 -0.411
C5 C6 #15 H6 37 37 5 0 120.843 0.272 0.029 0.005 0.250
H6 C6 #15 C5 5 37 37 0 120.843 0.272 0.004 0.001 0.279
C7 C6 #15 H6 37 37 5 0 118.490 -2.081 0.024 -0.031 0.250
H6 C6 #15 C7 5 37 37 0 118.490 -2.081 0.004 -0.006 0.279
C6 C7 #16 C8 37 37 37 0 119.630 -0.347 0.024 0.009 -0.411
C8 C7 #16 C6 37 37 37 0 119.630 -0.347 0.026 0.009 -0.411
C6 C7 #16 H7 37 37 5 0 119.116 -1.455 0.024 -0.022 0.250
H7 C7 #16 C6 5 37 37 0 119.116 -1.455 0.004 -0.004 0.279
C8 C7 #16 H7 37 37 5 0 121.253 0.682 0.026 0.011 0.250
H7 C7 #16 C8 5 37 37 0 121.253 0.682 0.004 0.002 0.279
N2 C8 #17 C7 45 37 37 0 119.754 7.417 0.037 0.206 0.300
C7 C8 #17 N2 37 37 45 0 119.754 7.417 0.026 0.143 0.300
N2 C8 #17 C9 45 37 37 0 119.791 7.454 0.037 0.207 0.300
C9 C8 #17 N2 37 37 45 0 119.791 7.454 0.025 0.140 0.300
C7 C8 #17 C9 37 37 37 0 120.455 0.478 0.026 -0.013 -0.411
C9 C8 #17 C7 37 37 37 0 120.455 0.478 0.025 -0.012 -0.411
C8 C9 #18 C10 37 37 37 0 119.479 -0.498 0.025 0.013 -0.411
C10 C9 #18 C8 37 37 37 0 119.479 -0.498 0.023 0.012 -0.411
C8 C9 #18 H9 37 37 5 0 121.235 0.664 0.025 0.010 0.250
H9 C9 #18 C8 5 37 37 0 121.235 0.664 0.004 0.002 0.279
C10 C9 #18 H9 37 37 5 0 119.284 -1.287 0.023 -0.019 0.250
H9 C9 #18 C10 5 37 37 0 119.284 -1.287 0.004 -0.004 0.279
C5 C10 #19 C9 37 37 37 0 120.812 0.835 0.031 -0.027 -0.411
C9 C10 #19 C5 37 37 37 0 120.812 0.835 0.023 -0.020 -0.411
C5 C10 #19 H10 37 37 5 0 120.551 -0.020 0.031 0.000 0.250
H10 C10 #19 C5 5 37 37 0 120.551 -0.020 0.005 0.000 0.279
C9 C10 #19 H10 37 37 5 0 118.636 -1.935 0.023 -0.028 0.250
H10 C10 #19 C9 5 37 37 0 118.636 -1.935 0.005 -0.006 0.279
O11 C11 #20 N1 7 3 10 0 122.523 -4.629 0.007 -0.067 0.771
N1 C11 #20 O11 10 3 7 0 122.523 -4.629 0.010 -0.040 0.353
O11 C11 #20 C12 7 3 37 2 119.260 -0.708 0.007 -0.009 0.707
C12 C11 #20 O11 37 3 7 2 119.260 -0.708 0.029 0.000 0.007
N1 C11 #20 C12 10 3 37 2 118.147 5.652 0.010 0.041 0.300
C12 C11 #20 N1 37 3 10 2 118.147 5.652 0.029 0.122 0.300
C11 C12 #21 C13 3 37 37 1 118.961 4.486 0.029 0.058 0.179
C13 C12 #21 C11 37 37 3 1 118.961 4.486 0.028 0.069 0.217
C11 C12 #21 C17 3 37 37 1 122.046 7.571 0.029 0.098 0.179
C17 C12 #21 C11 37 37 3 1 122.046 7.571 0.030 0.124 0.217
C13 C12 #21 C17 37 37 37 0 118.993 -0.984 0.028 0.029 -0.411
C17 C12 #21 C13 37 37 37 0 118.993 -0.984 0.030 0.031 -0.411
O13 C13 #22 C12 6 37 37 0 123.607 7.112 -0.001 -0.018 0.830
C12 C13 #22 O13 37 37 6 0 123.607 7.112 0.028 0.171 0.339
O13 C13 #22 C14 6 37 37 0 116.373 -0.122 -0.001 0.000 0.830
C14 C13 #22 O13 37 37 6 0 116.373 -0.122 0.019 -0.002 0.339
C12 C13 #22 C14 37 37 37 0 120.018 0.041 0.028 -0.001 -0.411
C14 C13 #22 C12 37 37 37 0 120.018 0.041 0.019 -0.001 -0.411
O14 C14 #23 C13 6 37 37 0 120.164 3.669 -0.011 -0.082 0.830
C13 C14 #23 O14 37 37 6 0 120.164 3.669 0.019 0.060 0.339
O14 C14 #23 C15 6 37 37 0 118.781 2.286 -0.011 -0.051 0.830
C15 C14 #23 O14 37 37 6 0 118.781 2.286 0.013 0.026 0.339
C13 C14 #23 C15 37 37 37 0 121.056 1.079 0.019 -0.021 -0.411
C15 C14 #23 C13 37 37 37 0 121.056 1.079 0.013 -0.015 -0.411
C14 C15 #24 C16 37 37 37 0 119.366 -0.611 0.013 0.008 -0.411
C16 C15 #24 C14 37 37 37 0 119.366 -0.611 0.020 0.013 -0.411
C14 C15 #24 H15 37 37 5 0 119.956 -0.615 0.013 -0.005 0.250
H15 C15 #24 C14 5 37 37 0 119.956 -0.615 0.003 -0.001 0.279
C16 C15 #24 H15 37 37 5 0 120.674 0.103 0.020 0.001 0.250
H15 C15 #24 C16 5 37 37 0 120.674 0.103 0.003 0.000 0.279
C15 C16 #25 C17 37 37 37 0 120.260 0.283 0.020 -0.006 -0.411
C17 C16 #25 C15 37 37 37 0 120.260 0.283 0.026 -0.008 -0.411
C15 C16 #25 H16 37 37 5 0 119.597 -0.974 0.020 -0.012 0.250
H16 C16 #25 C15 5 37 37 0 119.597 -0.974 0.004 -0.003 0.279
C17 C16 #25 H16 37 37 5 0 120.142 -0.429 0.026 -0.007 0.250
H16 C16 #25 C17 5 37 37 0 120.142 -0.429 0.004 -0.001 0.279
C12 C17 #26 C16 37 37 37 0 120.268 0.291 0.030 -0.009 -0.411
C16 C17 #26 C12 37 37 37 0 120.268 0.291 0.026 -0.008 -0.411
C12 C17 #26 H17 37 37 5 0 121.752 1.181 0.030 0.022 0.250
H17 C17 #26 C12 5 37 37 0 121.752 1.181 0.002 0.001 0.279
C16 C17 #26 H17 37 37 5 0 117.959 -2.612 0.026 -0.043 0.250
H17 C17 #26 C16 5 37 37 0 117.959 -2.612 0.002 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2504
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C11 H1 #38 20 10 3 28 1.981 -0.002 -0.020
C2 N1 H1 C11 #20 20 10 28 3 -1.956 -0.002 -0.020
C11 N1 H1 C2 #11 3 10 28 20 1.968 -0.002 -0.020
O15 N2 O16 C8 #17 32 45 32 37 -0.312 0.000 0.150
O15 N2 C8 O16 #7 32 45 37 32 0.291 0.000 0.150
O16 N2 C8 O15 #6 32 45 37 32 -0.291 0.000 0.150
O1 C1 O2 C2 #11 7 3 6 20 1.682 0.009 0.141
O1 C1 C2 O2 #2 7 3 20 6 -1.942 0.012 0.141
O2 C1 C2 O1 #1 6 3 20 7 1.319 0.005 0.141
C4 C5 C6 C10 #19 1 37 37 37 1.844 0.003 0.040
C4 C5 C10 C6 #15 1 37 37 37 -1.811 0.003 0.040
C6 C5 C10 C4 #13 37 37 37 1 1.798 0.003 0.040
C5 C6 C7 H6 #31 37 37 37 5 0.239 0.000 0.015
C5 C6 H6 C7 #16 37 37 5 37 -0.240 0.000 0.015
C7 C6 H6 C5 #14 37 37 5 37 0.234 0.000 0.015
C6 C7 C8 H7 #32 37 37 37 5 0.138 0.000 0.015
C6 C7 H7 C8 #17 37 37 5 37 -0.137 0.000 0.015
C8 C7 H7 C6 #15 37 37 5 37 0.140 0.000 0.015
N2 C8 C7 C9 #18 45 37 37 37 0.231 0.000 0.035
N2 C8 C9 C7 #16 45 37 37 37 -0.231 0.000 0.035
C7 C8 C9 N2 #9 37 37 37 45 0.233 0.000 0.035
C8 C9 C10 H9 #33 37 37 37 5 0.570 0.000 0.015
C8 C9 H9 C10 #19 37 37 5 37 -0.580 0.000 0.015
C10 C9 H9 C8 #17 37 37 5 37 0.569 0.000 0.015
C5 C10 C9 H10 #34 37 37 37 5 -0.302 0.000 0.015
C5 C10 H10 C9 #18 37 37 5 37 0.301 0.000 0.015
C9 C10 H10 C5 #14 37 37 5 37 -0.296 0.000 0.015
O11 C11 N1 C12 #21 7 3 10 37 -2.712 0.019 0.116
O11 C11 C12 N1 #8 7 3 37 10 2.621 0.017 0.116
N1 C11 C12 O11 #3 10 3 37 7 -2.593 0.017 0.116
C11 C12 C13 C17 #26 3 37 37 37 0.110 0.000 0.027
C11 C12 C17 C13 #22 3 37 37 37 -0.113 0.000 0.027
C13 C12 C17 C11 #20 37 37 37 3 0.110 0.000 0.027
O13 C13 C12 C14 #23 6 37 37 37 -0.391 0.000 0.048
O13 C13 C14 C12 #21 6 37 37 37 0.363 0.000 0.048
C12 C13 C14 O13 #4 37 37 37 6 -0.376 0.000 0.048
O14 C14 C13 C15 #24 6 37 37 37 0.094 0.000 0.048
O14 C14 C15 C13 #22 6 37 37 37 -0.093 0.000 0.048
C13 C14 C15 O14 #5 37 37 37 6 0.095 0.000 0.048
C14 C15 C16 H15 #35 37 37 37 5 0.611 0.000 0.015
C14 C15 H15 C16 #25 37 37 5 37 -0.615 0.000 0.015
C16 C15 H15 C14 #23 37 37 5 37 0.619 0.000 0.015
C15 C16 C17 H16 #36 37 37 37 5 0.357 0.000 0.015
C15 C16 H16 C17 #26 37 37 5 37 -0.355 0.000 0.015
C17 C16 H16 C15 #24 37 37 5 37 0.357 0.000 0.015
C12 C17 C16 H17 #37 37 37 37 5 -1.438 0.001 0.015
C12 C17 H17 C16 #25 37 37 5 37 1.461 0.001 0.015
C16 C17 H17 C12 #21 37 37 5 37 -1.406 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0872
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #10 O2 #2 C3 7 3 6 20 0 -170.941 0.143 0.700 6.500 -0.400
O1 C1 #10 C2 #11 N1 7 3 20 10 0 53.356 0.269 0.000 0.400 0.400
O1 C1 #10 C2 #11 C3 7 3 20 20 0 171.025 0.000 0.000 0.000 0.000
O1 C1 #10 C2 #11 H2 7 3 20 5 0 -75.925 -0.021 0.000 0.000 -0.131
O2 C1 #10 C2 #11 N1 6 3 20 10 0 -124.697 -0.295 0.000 0.000 -0.300
O2 C1 #10 C2 #11 C3 6 3 20 20 4 -7.028 -0.290 0.000 0.000 -0.300
O2 C1 #10 C2 #11 H2 6 3 20 5 0 106.022 -0.262 0.000 0.000 -0.300
O2 C3 #12 C2 #11 N1 6 20 20 10 0 122.329 0.199 0.000 0.000 0.200
O2 C3 #12 C2 #11 C1 6 20 20 3 4 6.475 0.000 0.000 0.000 0.000
O2 C3 #12 C2 #11 H2 6 20 20 5 0 -103.507 -0.066 0.000 0.000 -0.080
O2 C3 #12 C4 #13 C5 6 20 1 37 0 -173.277 0.011 0.000 0.000 0.350
O2 C3 #12 C4 #13 H41 6 20 1 5 0 66.096 0.009 0.000 0.000 0.350
O2 C3 #12 C4 #13 H42 6 20 1 5 0 -50.471 0.021 0.000 0.000 0.350
O11 C11 #20 N1 #8 C2 7 3 10 20 0 -1.857 0.006 0.000 6.000 0.000
O11 C11 #20 N1 #8 H1 7 3 10 28 0 175.857 0.023 1.435 4.975 -0.454
O11 C11 #20 C12 #21 C13 7 3 37 37 1 -20.993 0.290 0.000 2.256 0.000
O11 C11 #20 C12 #21 C17 7 3 37 37 1 159.137 0.286 0.000 2.256 0.000
O13 C13 #22 C12 #21 C11 6 37 37 3 0 2.060 0.009 0.000 7.000 0.000
O13 C13 #22 C12 #21 C17 6 37 37 37 0 -178.066 0.008 0.000 7.000 0.000
O13 C13 #22 C14 #23 O14 6 37 37 6 0 -0.855 0.002 0.000 7.000 0.000
O13 C13 #22 C14 #23 C15 6 37 37 37 0 179.035 0.002 0.000 7.000 0.000
O14 C14 #23 C13 #22 C12 6 37 37 37 0 178.726 0.003 0.000 7.000 0.000
O14 C14 #23 C15 #24 C16 6 37 37 37 0 179.638 0.000 0.000 7.000 0.000
O14 C14 #23 C15 #24 H15 6 37 37 5 0 0.343 0.000 0.000 7.000 0.000
O15 N2 #9 C8 #17 C7 32 45 37 37 0 -179.392 0.000 0.000 1.800 0.000
O15 N2 #9 C8 #17 C9 32 45 37 37 0 0.875 0.000 0.000 1.800 0.000
O16 N2 #9 C8 #17 C7 32 45 37 37 0 0.280 0.000 0.000 1.800 0.000
O16 N2 #9 C8 #17 C9 32 45 37 37 0 -179.454 0.000 0.000 1.800 0.000
N1 C2 #11 C3 #12 C4 10 20 20 1 0 10.279 0.186 0.000 0.000 0.200
N1 C2 #11 C3 #12 H3 10 20 20 5 0 -127.315 0.193 0.000 0.000 0.200
N1 C11 #20 C12 #21 C13 10 3 37 37 1 156.035 0.412 0.000 2.500 0.000
N1 C11 #20 C12 #21 C17 10 3 37 37 1 -23.836 0.408 0.000 2.500 0.000
N2 C8 #17 C7 #16 C6 45 37 37 37 0 -178.983 0.002 0.000 7.000 0.000
N2 C8 #17 C7 #16 H7 45 37 37 5 0 0.855 0.002 0.000 7.000 0.000
N2 C8 #17 C9 #18 C10 45 37 37 37 0 178.757 0.003 0.000 7.000 0.000
N2 C8 #17 C9 #18 H9 45 37 37 5 0 -0.577 0.001 0.000 7.000 0.000
C1 O2 #2 C3 #12 C2 3 6 20 20 4 -7.333 0.209 0.000 0.000 0.217
C1 O2 #2 C3 #12 C4 3 6 20 1 0 117.675 0.399 0.000 0.000 0.400
C1 O2 #2 C3 #12 H3 3 6 20 5 0 -120.554 0.400 0.000 0.000 0.400
C1 C2 #11 N1 #8 C11 3 20 10 3 0 -171.123 0.000 0.000 0.000 0.000
C1 C2 #11 N1 #8 H1 3 20 10 28 0 11.150 0.000 0.000 0.000 0.000
C1 C2 #11 C3 #12 C4 3 20 20 1 0 -105.575 0.173 0.000 0.000 0.200
C1 C2 #11 C3 #12 H3 3 20 20 5 0 116.831 0.082 0.000 0.000 0.083
C2 N1 #8 C11 #20 C12 20 10 3 37 2 -178.781 0.003 0.000 6.000 0.000
C2 C1 #10 O2 #2 C3 20 3 6 20 4 7.373 0.059 0.000 3.600 0.000
C2 C3 #12 C4 #13 C5 20 20 1 37 0 -71.140 0.029 0.000 0.000 0.350
C2 C3 #12 C4 #13 H41 20 20 1 5 0 168.233 0.033 0.000 0.000 0.361
C2 C3 #12 C4 #13 H42 20 20 1 5 0 51.666 0.017 0.000 0.000 0.361
C3 C2 #11 N1 #8 C11 20 20 10 3 0 93.063 0.000 0.000 0.000 0.000
C3 C2 #11 N1 #8 H1 20 20 10 28 0 -84.664 0.000 0.000 0.000 0.000
C3 C4 #13 C5 #14 C6 20 1 37 37 0 -54.798 0.004 0.000 0.000 0.200
C3 C4 #13 C5 #14 C10 20 1 37 37 0 127.324 0.193 0.000 0.000 0.200
C4 C3 #12 C2 #11 H2 1 20 20 5 0 144.442 0.257 0.067 0.081 0.347
C4 C5 #14 C6 #15 C7 1 37 37 37 0 179.770 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 H6 1 37 37 5 0 0.048 0.000 0.000 7.000 0.000
C4 C5 #14 C10 #19 C9 1 37 37 37 0 -179.960 0.000 0.000 7.000 0.000
C4 C5 #14 C10 #19 H10 1 37 37 5 0 -0.311 0.000 0.000 7.000 0.000
C5 C4 #13 C3 #12 H3 37 1 20 5 0 66.597 0.010 0.000 0.000 0.350
C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.931 0.002 0.000 7.000 0.000
C5 C6 #15 C7 #16 H7 37 37 37 5 0 -178.911 0.003 0.000 7.000 0.000
C5 C10 #19 C9 #18 C8 37 37 37 37 0 -0.472 0.000 0.000 7.000 0.000
C5 C10 #19 C9 #18 H9 37 37 37 5 0 178.875 0.003 0.000 7.000 0.000
C6 C5 #14 C4 #13 H41 37 37 1 5 0 66.802 -0.343 0.000 -0.420 0.391
C6 C5 #14 C4 #13 H42 37 37 1 5 0 -177.462 0.001 0.000 -0.420 0.391
C6 C5 #14 C10 #19 C9 37 37 37 37 0 2.109 0.009 0.000 7.000 0.000
C6 C5 #14 C10 #19 H10 37 37 37 5 0 -178.242 0.007 0.000 7.000 0.000
C6 C7 #16 C8 #17 C9 37 37 37 37 0 0.749 0.001 0.000 7.000 0.000
C7 C6 #15 C5 #14 C10 37 37 37 37 0 -2.337 0.012 0.000 7.000 0.000
C7 C8 #17 C9 #18 C10 37 37 37 37 0 -0.975 0.002 0.000 7.000 0.000
C7 C8 #17 C9 #18 H9 37 37 37 5 0 179.692 0.000 0.000 7.000 0.000
C8 C7 #16 C6 #15 H6 37 37 37 5 0 -179.341 0.001 0.000 7.000 0.000
C8 C9 #18 C10 #19 H10 37 37 37 5 0 179.872 0.000 0.000 7.000 0.000
C9 C8 #17 C7 #16 H7 37 37 37 5 0 -179.413 0.001 0.000 7.000 0.000
C10 C5 #14 C4 #13 H41 37 37 1 5 0 -111.077 0.004 0.000 -0.420 0.391
C10 C5 #14 C4 #13 H42 37 37 1 5 0 4.659 0.382 0.000 -0.420 0.391
C10 C5 #14 C6 #15 H6 37 37 37 5 0 177.942 0.009 0.000 7.000 0.000
C11 N1 #8 C2 #11 H2 3 10 20 5 0 -42.107 0.000 0.000 0.000 0.000
C11 C12 #21 C13 #22 C14 3 37 37 37 0 -177.489 0.013 0.000 7.000 0.000
C11 C12 #21 C17 #26 C16 3 37 37 37 0 178.077 0.008 0.000 7.000 0.000
C11 C12 #21 C17 #26 H17 3 37 37 5 0 -3.614 0.028 0.000 7.000 0.000
C12 C11 #20 N1 #8 H1 37 3 10 28 2 -1.068 0.002 0.000 6.000 0.000
C12 C13 #22 O13 #4 H13 37 37 6 29 0 11.281 0.107 0.000 2.801 0.000
C12 C13 #22 C14 #23 C15 37 37 37 37 0 -1.385 0.004 0.000 7.000 0.000
C12 C17 #26 C16 #25 C15 37 37 37 37 0 0.180 0.000 0.000 7.000 0.000
C12 C17 #26 C16 #25 H16 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000
C13 C12 #21 C17 #26 C16 37 37 37 37 0 -1.793 0.007 0.000 7.000 0.000
C13 C12 #21 C17 #26 H17 37 37 37 5 0 176.515 0.026 0.000 7.000 0.000
C13 C14 #23 O14 #5 H14 37 37 6 29 0 -1.383 0.002 0.000 2.801 0.000
C13 C14 #23 C15 #24 C16 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000
C13 C14 #23 C15 #24 H15 37 37 37 5 0 -179.548 0.000 0.000 7.000 0.000
C14 C13 #22 O13 #4 H13 37 37 6 29 0 -169.156 0.099 0.000 2.801 0.000
C14 C13 #22 C12 #21 C17 37 37 37 37 0 2.386 0.012 0.000 7.000 0.000
C14 C15 #24 C16 #25 C17 37 37 37 37 0 0.854 0.002 0.000 7.000 0.000
C14 C15 #24 C16 #25 H16 37 37 37 5 0 -178.735 0.003 0.000 7.000 0.000
C15 C14 #23 O14 #5 H14 37 37 6 29 0 178.725 0.001 0.000 2.801 0.000
C15 C16 #25 C17 #26 H17 37 37 37 5 0 -178.192 0.007 0.000 7.000 0.000
C17 C16 #25 C15 #24 H15 37 37 37 5 0 -179.857 0.000 0.000 7.000 0.000
H2 C2 #11 N1 #8 H1 5 20 10 28 0 140.167 0.000 0.000 0.000 0.000
H2 C2 #11 C3 #12 H3 5 20 20 5 0 6.849 0.411 0.000 0.000 0.424
H3 C3 #12 C4 #13 H41 5 20 1 5 0 -54.029 0.008 0.000 0.000 0.344
H3 C3 #12 C4 #13 H42 5 20 1 5 0 -170.596 0.020 0.000 0.000 0.344
H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.817 0.001 0.000 7.000 0.000
H9 C9 #18 C10 #19 H10 5 37 37 5 0 -0.781 0.001 0.000 7.000 0.000
H15 C15 #24 C16 #25 H16 5 37 37 5 0 0.554 0.001 0.000 7.000 0.000
H16 C16 #25 C17 #26 H17 5 37 37 5 0 1.395 0.004 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.2870
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.130 44.860 100.705 -55.845 19.230 2.041
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O13 #4 O11 #3 2.599 1.480 2.575 -1.096 38.045 3.526 0.076
O14 #5 O13 #4 2.691 1.065 1.998 -0.932 25.769 3.558 0.076
O15 #6 O13 #4 3.812 -0.068 0.035 -0.103 23.811 3.590 0.076
O15 #6 O14 #5 4.059 -0.053 0.015 -0.068 22.379 3.590 0.076
O16 #7 O13 #4 4.051 -0.053 0.016 -0.069 22.421 3.590 0.076
N1 #8 O1 #1 3.271 0.019 0.341 -0.322 28.001 3.717 0.070
N1 #8 O2 #2 3.307 0.011 0.329 -0.318 19.820 3.742 0.071
N1 #8 O13 #4 4.208 -0.050 0.015 -0.066 27.202 3.742 0.071
N2 #9 O13 #4 3.540 -0.045 0.183 -0.229 -44.677 3.827 0.069
C1 #10 O11 #3 4.332 -0.042 0.011 -0.053 -28.811 3.776 0.066
C2 #11 O11 #3 2.807 1.051 1.915 -0.863 -13.813 3.747 0.067
C3 #12 O1 #1 3.245 0.052 0.391 -0.339 -11.110 3.747 0.067
C3 #12 O11 #3 3.592 -0.062 0.114 -0.175 -13.405 3.747 0.067
C4 #13 O1 #1 4.208 -0.047 0.015 -0.062 -6.378 3.747 0.067
C4 #13 O11 #3 4.093 -0.053 0.021 -0.075 -6.556 3.747 0.067
C4 #13 N1 #8 3.092 0.514 1.159 -0.645 -7.451 3.914 0.070
C4 #13 C1 #10 3.137 0.476 1.091 -0.615 7.479 3.961 0.068
C5 #14 O2 #2 3.794 -0.059 0.100 -0.159 3.792 3.936 0.063
C5 #14 O11 #3 3.541 -0.021 0.214 -0.235 7.564 3.916 0.061
C5 #14 O13 #4 4.489 -0.042 0.011 -0.053 5.590 3.936 0.063
C5 #14 N1 #8 3.294 0.306 0.829 -0.523 9.333 4.055 0.068
C5 #14 N2 #9 4.273 -0.066 0.043 -0.108 -9.998 4.115 0.069
C5 #14 C1 #10 4.273 -0.063 0.039 -0.101 -7.353 4.095 0.067
C5 #14 C2 #11 3.351 0.236 0.711 -0.475 -2.922 4.075 0.067
C6 #15 O2 #2 4.481 -0.042 0.012 -0.053 4.485 3.936 0.063
C6 #15 O11 #3 3.523 -0.015 0.227 -0.242 7.945 3.916 0.061
C6 #15 O13 #4 4.372 -0.047 0.016 -0.063 5.998 3.936 0.063
C6 #15 O16 #7 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
C6 #15 N1 #8 4.061 -0.068 0.067 -0.134 7.936 4.055 0.068
C6 #15 N2 #9 3.761 -0.035 0.214 -0.249 -8.892 4.115 0.069
C6 #15 C2 #11 3.916 -0.062 0.110 -0.173 -3.492 4.075 0.067
C6 #15 C3 #12 3.083 0.921 1.731 -0.810 -3.075 4.075 0.067
C7 #16 O11 #3 3.816 -0.060 0.084 -0.144 7.343 3.916 0.061
C7 #16 O13 #4 3.823 -0.061 0.091 -0.152 6.849 3.936 0.063
C7 #16 O15 #6 3.585 -0.025 0.220 -0.244 5.344 3.955 0.064
C7 #16 O16 #7 2.741 2.530 3.901 -1.371 6.959 3.955 0.064
C7 #16 C3 #12 4.400 -0.056 0.025 -0.080 -2.887 4.075 0.067
C7 #16 C4 #13 3.826 -0.053 0.147 -0.201 -1.383 4.075 0.067
C8 #17 O11 #3 4.115 -0.056 0.032 -0.088 -6.044 3.916 0.061
C8 #17 O13 #4 3.342 0.100 0.463 -0.363 -6.933 3.936 0.063
C8 #17 C4 #13 4.316 -0.060 0.032 -0.091 1.451 4.075 0.067
C8 #17 C5 #14 2.805 3.816 5.624 -1.808 -1.665 4.193 0.068
C9 #18 O11 #3 4.162 -0.054 0.028 -0.082 6.741 3.916 0.061
C9 #18 O13 #4 3.516 -0.006 0.255 -0.261 7.438 3.936 0.063
C9 #18 O15 #6 2.744 2.507 3.870 -1.363 6.953 3.955 0.064
C9 #18 O16 #7 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
C9 #18 N1 #8 4.470 -0.052 0.019 -0.072 7.217 4.055 0.068
C9 #18 C4 #13 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067
C9 #18 C6 #15 2.800 3.892 5.723 -1.831 1.966 4.193 0.068
C10 #19 O11 #3 3.888 -0.061 0.067 -0.128 7.210 3.916 0.061
C10 #19 O13 #4 4.102 -0.059 0.037 -0.096 6.388 3.936 0.063
C10 #19 O15 #6 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064
C10 #19 N1 #8 3.572 0.017 0.327 -0.310 9.008 4.055 0.068
C10 #19 N2 #9 3.759 -0.035 0.215 -0.250 -8.896 4.115 0.069
C10 #19 C2 #11 4.140 -0.066 0.054 -0.120 -3.305 4.075 0.067
C10 #19 C3 #12 3.661 -0.015 0.253 -0.267 -2.596 4.075 0.067
C10 #19 C7 #16 2.796 3.944 5.791 -1.847 1.969 4.193 0.068
C11 #20 O13 #4 2.887 0.876 1.671 -0.795 -24.554 3.799 0.067
C11 #20 C1 #10 3.850 -0.065 0.105 -0.170 23.166 3.984 0.068
C11 #20 C3 #12 3.457 0.035 0.364 -0.329 9.959 3.961 0.068
C11 #20 C4 #13 3.800 -0.063 0.115 -0.178 6.731 3.961 0.068
C11 #20 C5 #14 3.434 0.152 0.573 -0.421 -7.438 4.095 0.067
C11 #20 C6 #15 3.884 -0.059 0.130 -0.189 -6.885 4.095 0.067
C11 #20 C7 #16 4.319 -0.061 0.034 -0.094 -6.200 4.095 0.067
C11 #20 C8 #17 4.358 -0.059 0.030 -0.089 5.448 4.095 0.067
C11 #20 C9 #18 3.995 -0.066 0.092 -0.157 -6.696 4.095 0.067
C11 #20 C10 #19 3.517 0.074 0.434 -0.360 -7.594 4.095 0.067
C12 #21 O14 #5 3.670 -0.047 0.151 -0.198 -3.073 3.936 0.063
C12 #21 C2 #11 3.840 -0.055 0.141 -0.196 1.534 4.075 0.067
C12 #21 C5 #14 4.205 -0.068 0.065 -0.133 -0.965 4.193 0.068
C12 #21 C6 #15 4.762 -0.046 0.013 -0.059 -0.892 4.193 0.068
C12 #21 C8 #17 4.494 -0.058 0.028 -0.086 0.838 4.193 0.068
C12 #21 C9 #18 3.930 -0.054 0.153 -0.207 -1.079 4.193 0.068
C12 #21 C10 #19 3.770 -0.016 0.256 -0.271 -1.124 4.193 0.068
C13 #22 O11 #3 2.801 1.691 2.751 -1.061 -4.108 3.916 0.061
C13 #22 O15 #6 4.412 -0.047 0.015 -0.063 -3.192 3.955 0.064
C13 #22 N1 #8 3.692 -0.031 0.219 -0.250 -3.596 4.055 0.068
C13 #22 N2 #9 4.390 -0.061 0.030 -0.091 5.597 4.115 0.069
C13 #22 C5 #14 4.619 -0.053 0.019 -0.072 -0.842 4.193 0.068
C13 #22 C7 #16 4.625 -0.052 0.019 -0.071 -0.879 4.193 0.068
C13 #22 C8 #17 4.001 -0.061 0.123 -0.184 0.899 4.193 0.068
C13 #22 C9 #18 3.670 0.029 0.352 -0.323 -1.105 4.193 0.068
C13 #22 C10 #19 4.016 -0.063 0.117 -0.180 -1.011 4.193 0.068
C14 #23 O11 #3 4.188 -0.053 0.025 -0.078 -3.685 3.916 0.061
C14 #23 O15 #6 4.510 -0.043 0.012 -0.054 -3.124 3.955 0.064
C14 #23 C8 #17 4.756 -0.046 0.013 -0.059 0.758 4.193 0.068
C14 #23 C9 #18 4.301 -0.066 0.049 -0.115 -0.945 4.193 0.068
C14 #23 C10 #19 4.839 -0.042 0.010 -0.053 -0.841 4.193 0.068
C14 #23 C11 #20 3.771 -0.041 0.188 -0.229 2.924 4.095 0.067
C15 #24 O13 #4 3.641 -0.042 0.167 -0.209 5.390 3.936 0.063
C15 #24 C11 #20 4.296 -0.062 0.036 -0.098 -6.233 4.095 0.067
C15 #24 C12 #21 2.811 3.746 5.533 -1.786 -1.126 4.193 0.068
C16 #25 O13 #4 4.162 -0.056 0.030 -0.087 6.297 3.936 0.063
C16 #25 O14 #5 3.642 -0.042 0.166 -0.208 5.389 3.936 0.063
C16 #25 N1 #8 4.304 -0.060 0.031 -0.092 7.493 4.055 0.068
C16 #25 C11 #20 3.807 -0.048 0.168 -0.215 -5.267 4.095 0.067
C16 #25 C13 #22 2.790 4.027 5.900 -1.872 -1.085 4.193 0.068
C17 #26 O11 #3 3.601 -0.036 0.174 -0.210 5.832 3.916 0.061
C17 #26 O13 #4 3.704 -0.051 0.135 -0.186 5.300 3.936 0.063
C17 #26 O14 #5 4.146 -0.057 0.032 -0.089 6.322 3.936 0.063
C17 #26 N1 #8 2.924 1.722 2.847 -1.125 8.229 4.055 0.068
C17 #26 C2 #11 4.399 -0.056 0.025 -0.081 -3.113 4.075 0.067
C17 #26 C9 #18 4.778 -0.045 0.012 -0.058 1.548 4.193 0.068
C17 #26 C10 #19 4.476 -0.059 0.029 -0.088 1.651 4.193 0.068
C17 #26 C14 #23 2.780 4.162 6.076 -1.913 -1.089 4.193 0.068
H2 #27 O1 #1 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036
H2 #27 O2 #2 2.791 0.077 0.298 -0.220 0.000 3.325 0.035
H2 #27 O11 #3 2.646 0.185 0.477 -0.292 0.000 3.280 0.036
H2 #27 C4 #13 3.573 -0.028 0.031 -0.059 0.000 3.599 0.028
H2 #27 C5 #14 4.033 -0.022 0.011 -0.033 0.000 3.793 0.025
H2 #27 C11 #20 2.717 0.445 0.806 -0.361 0.000 3.633 0.027
H3 #28 N1 #8 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030
H3 #28 C1 #10 2.813 0.275 0.563 -0.288 0.000 3.633 0.027
H3 #28 C5 #14 2.864 0.350 0.653 -0.303 0.000 3.793 0.025
H3 #28 C6 #15 2.900 0.294 0.574 -0.280 0.000 3.793 0.025
H3 #28 H2 #27 2.412 0.097 0.264 -0.167 0.000 2.970 0.022
H41 #29 O2 #2 2.730 0.129 0.383 -0.254 0.000 3.325 0.035
H41 #29 C1 #10 3.770 -0.026 0.017 -0.043 0.000 3.633 0.027
H41 #29 C2 #11 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028
H41 #29 C6 #15 2.865 0.348 0.650 -0.302 0.000 3.793 0.025
H41 #29 C10 #19 3.160 0.065 0.226 -0.161 0.000 3.793 0.025
H41 #29 H3 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H42 #30 O2 #2 2.603 0.299 0.644 -0.345 0.000 3.325 0.035
H42 #30 N1 #8 3.011 0.055 0.233 -0.178 0.000 3.563 0.030
H42 #30 C1 #10 3.069 0.051 0.216 -0.164 0.000 3.633 0.027
H42 #30 C2 #11 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H42 #30 C6 #15 3.437 -0.009 0.084 -0.094 0.000 3.793 0.025
H42 #30 C9 #18 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025
H42 #30 C10 #19 2.589 1.134 1.711 -0.578 0.000 3.793 0.025
H42 #30 C11 #20 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H42 #30 H3 #28 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H6 #31 C3 #12 2.925 0.125 0.341 -0.216 4.318 3.599 0.028
H6 #31 C4 #13 2.771 0.305 0.610 -0.306 1.900 3.599 0.028
H6 #31 C8 #17 3.395 -0.004 0.098 -0.101 1.442 3.793 0.025
H6 #31 C9 #18 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #31 C10 #19 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H6 #31 H3 #28 2.370 0.134 0.320 -0.186 0.000 2.970 0.022
H6 #31 H41 #29 2.880 -0.021 0.032 -0.053 0.000 2.970 0.022
H7 #32 O16 #7 2.456 0.762 1.292 -0.531 -10.334 3.368 0.034
H7 #32 N2 #9 2.715 0.511 0.899 -0.388 12.256 3.667 0.028
H7 #32 C5 #14 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025
H7 #32 C9 #18 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H7 #32 C10 #19 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H7 #32 H6 #31 2.446 0.074 0.226 -0.152 2.245 2.970 0.022
H9 #33 O15 #6 2.459 0.752 1.279 -0.527 -10.323 3.368 0.034
H9 #33 N2 #9 2.714 0.511 0.900 -0.388 12.257 3.667 0.028
H9 #33 C5 #14 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025
H9 #33 C6 #15 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #33 C7 #16 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #33 C13 #22 3.685 -0.024 0.035 -0.059 1.100 3.793 0.025
H9 #33 C14 #23 3.955 -0.023 0.014 -0.037 1.026 3.793 0.025
H10 #34 N1 #8 3.587 -0.030 0.027 -0.057 -8.972 3.563 0.030
H10 #34 C4 #13 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H10 #34 C6 #15 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H10 #34 C7 #16 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025
H10 #34 C8 #17 3.394 -0.003 0.098 -0.101 1.443 3.793 0.025
H10 #34 C11 #20 3.775 -0.026 0.017 -0.043 7.081 3.633 0.027
H10 #34 C12 #21 3.837 -0.024 0.021 -0.046 1.105 3.793 0.025
H10 #34 H42 #30 2.336 0.169 0.374 -0.205 0.000 2.970 0.022
H10 #34 H9 #33 2.451 0.070 0.221 -0.150 2.240 2.970 0.022
H15 #35 O14 #5 2.600 0.304 0.652 -0.348 -7.507 3.325 0.035
H15 #35 C12 #21 3.897 -0.024 0.017 -0.041 1.088 3.793 0.025
H15 #35 C13 #22 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025
H15 #35 C17 #26 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H16 #36 C12 #21 3.418 -0.007 0.090 -0.097 0.929 3.793 0.025
H16 #36 C13 #22 3.878 -0.024 0.018 -0.043 1.046 3.793 0.025
H16 #36 C14 #23 3.386 -0.002 0.101 -0.103 0.897 3.793 0.025
H16 #36 H15 #35 2.486 0.051 0.188 -0.137 2.210 2.970 0.022
H17 #37 N1 #8 2.680 0.445 0.821 -0.376 -11.950 3.563 0.030
H17 #37 C11 #20 2.785 0.318 0.625 -0.307 7.166 3.633 0.027
H17 #37 C13 #22 3.416 -0.007 0.091 -0.097 0.889 3.793 0.025
H17 #37 C14 #23 3.865 -0.024 0.019 -0.043 1.050 3.793 0.025
H17 #37 C15 #24 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H17 #37 H16 #36 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H1 #38 C1 #10 2.721 0.109 0.338 -0.229 22.185 3.299 0.033
H1 #38 C3 #12 3.126 -0.030 0.060 -0.090 7.483 3.276 0.033
H1 #38 C4 #13 3.350 -0.032 0.025 -0.057 5.186 3.276 0.033
H1 #38 C5 #14 3.692 -0.026 0.011 -0.037 -4.712 3.403 0.031
H1 #38 C10 #19 3.709 -0.025 0.010 -0.036 -4.903 3.403 0.031
H1 #38 C12 #21 2.622 0.338 0.678 -0.340 2.973 3.403 0.031
H1 #38 C17 #26 2.593 0.394 0.758 -0.364 -6.972 3.403 0.031
H1 #38 H42 #30 2.920 -0.020 0.012 -0.031 0.000 2.792 0.021
H1 #38 H17 #37 2.096 0.324 0.594 -0.270 8.586 2.792 0.021
H14 #39 O13 #4 2.105 0.027 0.133 -0.107 -36.929 2.469 0.019
H14 #39 C13 #22 2.337 1.355 2.063 -0.707 3.873 3.403 0.031
H14 #39 C15 #24 3.148 -0.021 0.083 -0.104 -5.256 3.403 0.031
H13 #40 O11 #3 1.746 0.533 0.866 -0.333 -47.416 2.443 0.019
H13 #40 C7 #16 3.487 -0.030 0.023 -0.053 -6.338 3.403 0.031
H13 #40 C8 #17 3.377 -0.031 0.035 -0.066 5.800 3.403 0.031
H13 #40 C9 #18 3.665 -0.027 0.012 -0.039 -6.034 3.403 0.031
H13 #40 C11 #20 2.364 0.890 1.454 -0.564 33.657 3.299 0.033
H13 #40 C12 #21 2.462 0.764 1.271 -0.508 3.846 3.403 0.031
H13 #40 C14 #23 3.159 -0.022 0.080 -0.102 2.882 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIHTET
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O4 #1 7 O7 #2 7 N1 #3 39 N2 #4 65
C3 #5 64 C4 #6 3 C5 #7 2 C6 #8 2
C7 #9 3 C8 #10 63 C9 #11 64 C10 #12 1
C11 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O4 #1 O=CR O7 #2 O=CR N1 #3 NPYL N2 #4 N5A
C3 #5 C5B C4 #6 C=OR C5 #7 C=C C6 #8 C=C
C7 #9 C=OR C8 #10 C5A C9 #11 C5B C10 #12 CR
C11 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O4 #1 -0.570 O7 #2 -0.570 N1 #3 0.314 N2 #4 -0.707
C3 #5 0.139 C4 #6 0.642 C5 #7 -0.136 C6 #8 -0.124
C7 #9 0.641 C8 #10 -0.237 C9 #11 -0.086 C10 #12 0.256
C11 #13 0.138 H1 #14 0.150 H2 #15 0.150 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O4 #1 0.000 O7 #2 0.000 N1 #3 0.000 N2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.87683
Bond Stretching 1.18345
Angle Bending 6.20765
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24854
Bond Torsion
Rotatable Bonds -1.46915
Ring Bonds -0.71900
Total Torsion -2.18815
Nonbonded
vdW Repulsion 32.37067
vdW Attraction -18.31406
Net vdW 14.05661
Electrostatic -9.63128
RMS gradient = 2.19E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O4 #1 C4 #6 7 3 0 1.222 1.222 0.000 0.000 12.950
O7 #2 C7 #9 7 3 0 1.225 1.222 0.003 0.006 12.950
N1 #3 N2 #4 39 65 0 1.352 1.339 0.013 0.064 5.513
N1 #3 C8 #10 39 63 0 1.364 1.364 0.000 0.000 6.301
N1 #3 C10 #12 39 1 0 1.444 1.445 -0.001 0.000 6.114
N2 #4 C3 #5 65 64 0 1.338 1.335 0.003 0.006 8.258
C3 #5 C9 #11 64 64 0 1.403 1.418 -0.015 0.076 4.313
C3 #5 H1 #14 64 5 0 1.083 1.080 0.003 0.004 5.506
C4 #6 C5 #7 3 2 1 1.496 1.468 0.028 0.241 4.565
C4 #6 C9 #11 3 64 1 1.439 1.431 0.008 0.021 5.288
C5 #7 C6 #8 2 2 0 1.350 1.333 0.017 0.183 9.505
C5 #7 H2 #15 2 5 0 1.085 1.083 0.002 0.002 5.170
C6 #8 C7 #9 2 3 1 1.507 1.468 0.039 0.473 4.565
C6 #8 C11 #13 2 1 0 1.496 1.482 0.014 0.062 4.539
C7 #9 C8 #10 3 63 1 1.433 1.423 0.010 0.040 5.468
C8 #10 C9 #11 63 64 0 1.379 1.377 0.002 0.001 7.118
C10 #12 H6 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H8 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H3 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #13 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1834
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #3 C8 65 39 63 0 112.797 112.087 0.710 0.014 1.284
N2 N1 #3 C10 65 39 1 0 119.869 118.049 1.820 0.080 1.111
C8 N1 #3 C10 63 39 1 0 127.334 123.380 3.954 0.285 0.854
N1 N2 #4 C3 39 65 64 0 104.034 101.550 2.484 0.231 1.738
N2 C3 #5 C9 65 64 64 0 112.069 113.570 -1.501 0.046 0.916
N2 C3 #5 H1 65 64 5 0 119.310 118.412 0.898 0.012 0.664
C9 C3 #5 H1 64 64 5 0 128.621 127.405 1.216 0.018 0.546
O4 C4 #6 C5 7 3 2 1 121.780 122.623 -0.843 0.015 0.936
O4 C4 #6 C9 7 3 64 1 124.857 124.133 0.724 0.012 1.071
C5 C4 #6 C9 2 3 64 2 113.363 110.084 3.279 0.238 1.033
C4 C5 #7 C6 3 2 2 1 124.680 111.297 13.383 1.940 0.545
C4 C5 #7 H2 3 2 5 1 113.868 117.291 -3.423 0.128 0.487
C6 C5 #7 H2 2 2 5 0 121.452 121.004 0.448 0.002 0.535
C5 C6 #8 C7 2 2 3 1 120.461 111.297 9.164 0.939 0.545
C5 C6 #8 C11 2 2 1 0 123.316 122.141 1.175 0.020 0.672
C7 C6 #8 C11 3 2 1 1 116.224 116.104 0.120 0.000 0.698
O7 C7 #9 C6 7 3 2 1 121.192 122.623 -1.431 0.042 0.936
O7 C7 #9 C8 7 3 63 1 124.419 126.456 -2.037 0.096 1.036
C6 C7 #9 C8 2 3 63 2 114.389 116.947 -2.558 0.134 0.918
N1 C8 #10 C7 39 63 3 1 129.510 125.395 4.115 0.324 0.900
N1 C8 #10 C9 39 63 64 0 106.197 107.255 -1.058 0.020 0.813
C7 C8 #10 C9 3 63 64 1 124.293 130.065 -5.772 0.582 0.766
C3 C9 #11 C4 64 64 3 1 132.284 128.286 3.998 0.264 0.774
C3 C9 #11 C8 64 64 63 0 104.903 108.239 -3.336 0.216 0.866
C4 C9 #11 C8 3 64 63 1 122.814 124.890 -2.076 0.079 0.828
N1 C10 #12 H6 39 1 5 0 109.459 106.299 3.160 0.174 0.811
N1 C10 #12 H7 39 1 5 0 108.444 106.299 2.145 0.081 0.811
N1 C10 #12 H8 39 1 5 0 108.445 106.299 2.146 0.081 0.811
H6 C10 #12 H7 5 1 5 0 109.752 108.836 0.916 0.009 0.516
H6 C10 #12 H8 5 1 5 0 109.754 108.836 0.918 0.009 0.516
H7 C10 #12 H8 5 1 5 0 110.951 108.836 2.115 0.050 0.516
C6 C11 #13 H3 2 1 5 0 110.521 110.292 0.229 0.001 0.632
C6 C11 #13 H4 2 1 5 0 110.521 110.292 0.229 0.001 0.632
C6 C11 #13 H5 2 1 5 0 111.808 110.292 1.516 0.032 0.632
H3 C11 #13 H4 5 1 5 0 108.616 108.836 -0.220 0.001 0.516
H3 C11 #13 H5 5 1 5 0 107.623 108.836 -1.213 0.017 0.516
H4 C11 #13 H5 5 1 5 0 107.624 108.836 -1.212 0.017 0.516
TOTAL ANGLE STRAIN ENERGY = 6.2077
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #3 C8 65 39 63 0 112.797 0.710 0.013 0.012 0.506
C8 N1 #3 N2 63 39 65 0 112.797 0.710 0.000 0.000 0.741
N2 N1 #3 C10 65 39 1 0 119.869 1.820 0.013 0.018 0.300
C10 N1 #3 N2 1 39 65 0 119.869 1.820 -0.001 -0.001 0.300
C8 N1 #3 C10 63 39 1 0 127.334 3.954 0.000 -0.002 0.500
C10 N1 #3 C8 1 39 63 0 127.334 3.954 -0.001 -0.003 0.313
N1 N2 #4 C3 39 65 64 0 104.034 2.484 0.013 0.042 0.528
C3 N2 #4 N1 64 65 39 0 104.034 2.484 0.003 0.012 0.644
N2 C3 #5 C9 65 64 64 0 112.069 -1.501 0.003 -0.005 0.403
C9 C3 #5 N2 64 64 65 0 112.069 -1.501 -0.015 0.005 0.079
N2 C3 #5 H1 65 64 5 0 119.310 0.898 0.003 0.003 0.436
H1 C3 #5 N2 5 64 65 0 119.310 0.898 0.003 0.000 0.051
C9 C3 #5 H1 64 64 5 0 128.621 1.216 -0.015 -0.017 0.369
H1 C3 #5 C9 5 64 64 0 128.621 1.216 0.003 0.001 0.085
O4 C4 #6 C5 7 3 2 1 121.780 -0.843 0.000 -0.001 0.794
C5 C4 #6 O4 2 3 7 1 121.780 -0.843 0.028 -0.013 0.214
O4 C4 #6 C9 7 3 64 2 124.857 0.724 0.000 0.000 0.300
C9 C4 #6 O4 64 3 7 2 124.857 0.724 0.008 0.004 0.300
C5 C4 #6 C9 2 3 64 3 113.363 3.279 0.028 0.069 0.300
C9 C4 #6 C5 64 3 2 3 113.363 3.279 0.008 0.019 0.300
C4 C5 #7 C6 3 2 2 2 124.680 13.383 0.028 0.105 0.112
C6 C5 #7 C4 2 2 3 2 124.680 13.383 0.017 0.087 0.155
C4 C5 #7 H2 3 2 5 1 113.868 -3.423 0.028 -0.063 0.264
H2 C5 #7 C4 5 2 3 1 113.868 -3.423 0.002 -0.003 0.156
C6 C5 #7 H2 2 2 5 0 121.452 0.448 0.017 0.004 0.207
H2 C5 #7 C6 5 2 2 0 121.452 0.448 0.002 0.000 0.157
C5 C6 #8 C7 2 2 3 2 120.461 9.164 0.017 0.059 0.155
C7 C6 #8 C5 3 2 2 2 120.461 9.164 0.039 0.102 0.112
C5 C6 #8 C11 2 2 1 0 123.316 1.175 0.017 0.010 0.207
C11 C6 #8 C5 1 2 2 0 123.316 1.175 0.014 0.008 0.203
C7 C6 #8 C11 3 2 1 2 116.224 0.120 0.039 0.003 0.292
C11 C6 #8 C7 1 2 3 2 116.224 0.120 0.014 0.001 0.244
O7 C7 #9 C6 7 3 2 1 121.192 -1.431 0.003 -0.007 0.794
C6 C7 #9 O7 2 3 7 1 121.192 -1.431 0.039 -0.030 0.214
O7 C7 #9 C8 7 3 63 2 124.419 -2.037 0.003 -0.004 0.300
C8 C7 #9 O7 63 3 7 2 124.419 -2.037 0.010 -0.016 0.300
C6 C7 #9 C8 2 3 63 3 114.389 -2.558 0.039 -0.076 0.300
C8 C7 #9 C6 63 3 2 3 114.389 -2.558 0.010 -0.020 0.300
N1 C8 #10 C7 39 63 3 1 129.510 4.115 0.000 -0.001 0.300
C7 C8 #10 N1 3 63 39 1 129.510 4.115 0.010 0.032 0.300
N1 C8 #10 C9 39 63 64 0 106.197 -1.058 0.000 0.000 0.422
C9 C8 #10 N1 64 63 39 0 106.197 -1.058 0.002 -0.002 0.409
C7 C8 #10 C9 3 63 64 1 124.293 -5.772 0.010 -0.044 0.300
C9 C8 #10 C7 64 63 3 1 124.293 -5.772 0.002 -0.007 0.300
C3 C9 #11 C4 64 64 3 1 132.284 3.998 -0.015 -0.046 0.300
C4 C9 #11 C3 3 64 64 1 132.284 3.998 0.008 0.023 0.300
C3 C9 #11 C8 64 64 63 0 104.903 -3.336 -0.015 0.004 0.030
C8 C9 #11 C3 63 64 64 0 104.903 -3.336 0.002 -0.003 0.206
C4 C9 #11 C8 3 64 63 1 122.814 -2.076 0.008 -0.012 0.300
C8 C9 #11 C4 63 64 3 1 122.814 -2.076 0.002 -0.002 0.300
N1 C10 #12 H6 39 1 5 0 109.459 3.160 -0.001 -0.004 0.607
H6 C10 #12 N1 5 1 39 0 109.459 3.160 0.000 0.000 0.092
N1 C10 #12 H7 39 1 5 0 108.444 2.145 -0.001 -0.003 0.607
H7 C10 #12 N1 5 1 39 0 108.444 2.145 0.000 0.000 0.092
N1 C10 #12 H8 39 1 5 0 108.445 2.146 -0.001 -0.003 0.607
H8 C10 #12 N1 5 1 39 0 108.445 2.146 0.000 0.000 0.092
H6 C10 #12 H7 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H7 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H6 C10 #12 H8 5 1 5 0 109.754 0.918 0.000 0.000 0.115
H8 C10 #12 H6 5 1 5 0 109.754 0.918 0.000 0.000 0.115
H7 C10 #12 H8 5 1 5 0 110.951 2.115 0.000 0.000 0.115
H8 C10 #12 H7 5 1 5 0 110.951 2.115 0.000 0.000 0.115
C6 C11 #13 H3 2 1 5 0 110.521 0.229 0.014 0.002 0.234
H3 C11 #13 C6 5 1 2 0 110.521 0.229 0.002 0.000 0.088
C6 C11 #13 H4 2 1 5 0 110.521 0.229 0.014 0.002 0.234
H4 C11 #13 C6 5 1 2 0 110.521 0.229 0.002 0.000 0.088
C6 C11 #13 H5 2 1 5 0 111.808 1.516 0.014 0.012 0.234
H5 C11 #13 C6 5 1 2 0 111.808 1.516 0.002 0.001 0.088
H3 C11 #13 H4 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H4 C11 #13 H3 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H3 C11 #13 H5 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
H5 C11 #13 H3 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
H4 C11 #13 H5 5 1 5 0 107.624 -1.212 0.002 -0.001 0.115
H5 C11 #13 H4 5 1 5 0 107.624 -1.212 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2485
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C8 C10 #12 65 39 63 1 0.000 0.000 0.020
N2 N1 C10 C8 #10 65 39 1 63 0.000 0.000 0.020
C8 N1 C10 N2 #4 63 39 1 65 0.000 0.000 0.020
N2 C3 C9 H1 #14 65 64 64 5 0.000 0.000 0.052
N2 C3 H1 C9 #11 65 64 5 64 0.000 0.000 0.052
C9 C3 H1 N2 #4 64 64 5 65 0.000 0.000 0.052
O4 C4 C5 C9 #11 7 3 2 64 0.000 0.000 0.130
O4 C4 C9 C5 #7 7 3 64 2 0.000 0.000 0.130
C5 C4 C9 O4 #1 2 3 64 7 0.000 0.000 0.130
C4 C5 C6 H2 #15 3 2 2 5 0.000 0.000 0.012
C4 C5 H2 C6 #8 3 2 5 2 0.000 0.000 0.012
C6 C5 H2 C4 #6 2 2 5 3 0.000 0.000 0.012
C5 C6 C7 C11 #13 2 2 3 1 0.000 0.000 0.026
C5 C6 C11 C7 #9 2 2 1 3 0.000 0.000 0.026
C7 C6 C11 C5 #7 3 2 1 2 0.000 0.000 0.026
O7 C7 C6 C8 #10 7 3 2 63 0.000 0.000 0.130
O7 C7 C8 C6 #8 7 3 63 2 0.000 0.000 0.130
C6 C7 C8 O7 #2 2 3 63 7 0.000 0.000 0.130
N1 C8 C7 C9 #11 39 63 3 64 0.000 0.000 0.050
N1 C8 C9 C7 #9 39 63 64 3 0.000 0.000 0.050
C7 C8 C9 N1 #3 3 63 64 39 0.000 0.000 0.050
C3 C9 C4 C8 #10 64 64 3 63 0.000 0.000 0.040
C3 C9 C8 C4 #6 64 64 63 3 0.000 0.000 0.040
C4 C9 C8 C3 #5 3 64 63 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O4 C4 #6 C5 #7 C6 7 3 2 2 1 180.000 0.000 0.362 1.978 0.000
O4 C4 #6 C5 #7 H2 7 3 2 5 1 0.000 0.000 0.000 2.046 0.000
O4 C4 #6 C9 #11 C3 7 3 64 64 1 0.000 0.000 0.000 2.500 0.000
O4 C4 #6 C9 #11 C8 7 3 64 63 1 -180.000 0.000 0.000 2.500 0.000
O7 C7 #9 C6 #8 C5 7 3 2 2 1 180.000 0.000 0.362 1.978 0.000
O7 C7 #9 C6 #8 C11 7 3 2 1 1 0.000 -0.719 -0.401 2.028 -0.318
O7 C7 #9 C8 #10 N1 7 3 63 39 1 0.000 0.000 0.000 2.500 0.000
O7 C7 #9 C8 #10 C9 7 3 63 64 1 -180.000 0.000 0.000 2.500 0.000
N1 N2 #4 C3 #5 C9 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000
N1 N2 #4 C3 #5 H1 39 65 64 5 0 180.000 0.000 0.000 7.000 0.000
N1 C8 #10 C7 #9 C6 39 63 3 2 1 180.000 0.000 0.000 2.500 0.000
N1 C8 #10 C9 #11 C3 39 63 64 64 0 0.000 0.000 0.000 7.000 0.000
N1 C8 #10 C9 #11 C4 39 63 64 3 0 180.000 0.000 0.000 7.000 0.000
N2 N1 #3 C8 #10 C7 65 39 63 3 0 -180.000 0.000 0.000 4.000 0.000
N2 N1 #3 C8 #10 C9 65 39 63 64 0 0.000 0.000 0.000 4.000 0.000
N2 N1 #3 C10 #12 H6 65 39 1 5 0 0.000 0.000 0.000 0.000 0.000
N2 N1 #3 C10 #12 H7 65 39 1 5 0 -119.714 0.000 0.000 0.000 0.000
N2 N1 #3 C10 #12 H8 65 39 1 5 0 119.717 0.000 0.000 0.000 0.000
N2 C3 #5 C9 #11 C4 65 64 64 3 0 -180.000 0.000 0.000 7.000 0.000
N2 C3 #5 C9 #11 C8 65 64 64 63 0 0.000 0.000 0.000 7.000 0.000
C3 N2 #4 N1 #3 C8 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000
C3 N2 #4 N1 #3 C10 64 65 39 1 0 -180.000 0.000 0.000 4.000 0.000
C3 C9 #11 C4 #6 C5 64 64 3 2 1 180.000 0.000 0.000 2.500 0.000
C3 C9 #11 C8 #10 C7 64 64 63 3 0 -180.000 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 C7 3 2 2 3 0 0.000 0.000 0.000 12.000 0.000
C4 C5 #7 C6 #8 C11 3 2 2 1 0 -180.000 0.000 0.000 12.000 0.000
C4 C9 #11 C3 #5 H1 3 64 64 5 0 0.001 0.000 0.000 7.000 0.000
C4 C9 #11 C8 #10 C7 3 64 63 3 0 0.000 0.000 0.000 7.000 0.000
C5 C4 #6 C9 #11 C8 2 3 64 63 1 0.000 0.000 0.000 2.500 0.000
C5 C6 #8 C7 #9 C8 2 2 3 63 1 0.000 0.000 0.000 2.500 0.000
C5 C6 #8 C11 #13 H3 2 2 1 5 0 -119.866 -0.718 0.501 -0.410 -0.535
C5 C6 #8 C11 #13 H4 2 2 1 5 0 119.866 -0.718 0.501 -0.410 -0.535
C5 C6 #8 C11 #13 H5 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C6 C5 #7 C4 #6 C9 2 2 3 64 1 0.000 0.000 0.000 2.500 0.000
C6 C7 #9 C8 #10 C9 2 3 63 64 1 0.000 0.000 0.000 2.500 0.000
C7 C6 #8 C5 #7 H2 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000
C7 C6 #8 C11 #13 H3 3 2 1 5 2 60.135 0.000 0.000 0.000 -0.108
C7 C6 #8 C11 #13 H4 3 2 1 5 2 -60.134 0.000 0.000 0.000 -0.108
C7 C6 #8 C11 #13 H5 3 2 1 5 2 180.000 0.000 0.000 0.000 -0.108
C7 C8 #10 N1 #3 C10 3 63 39 1 0 0.000 0.000 0.000 4.000 0.000
C8 N1 #3 C10 #12 H6 63 39 1 5 0 180.000 0.000 0.000 0.000 -0.113
C8 N1 #3 C10 #12 H7 63 39 1 5 0 60.286 0.000 0.000 0.000 -0.113
C8 N1 #3 C10 #12 H8 63 39 1 5 0 -60.283 0.000 0.000 0.000 -0.113
C8 C7 #9 C6 #8 C11 63 3 2 1 1 180.000 0.000 0.000 2.500 0.000
C8 C9 #11 C3 #5 H1 63 64 64 5 0 -180.000 0.000 0.000 7.000 0.000
C9 C4 #6 C5 #7 H2 64 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C9 C8 #10 N1 #3 C10 64 63 39 1 0 180.000 0.000 0.000 4.000 0.000
C11 C6 #8 C5 #7 H2 1 2 2 5 0 0.000 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -2.1881
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.956 14.057 32.371 -18.314 -9.631 -1.469
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O7 #2 2.993 0.472 1.087 -0.615 -14.647 3.776 0.068
N2 #4 O7 #2 4.302 -0.043 0.010 -0.054 30.743 3.717 0.070
C3 #5 O4 #1 3.081 0.476 1.053 -0.577 -6.293 3.916 0.061
C4 #6 O7 #2 4.190 -0.049 0.017 -0.066 -28.640 3.776 0.066
C4 #6 N1 #3 3.576 -0.014 0.269 -0.283 13.838 3.984 0.070
C4 #6 N2 #4 3.683 -0.054 0.162 -0.216 -30.254 3.938 0.070
C5 #7 O7 #2 3.588 -0.033 0.182 -0.215 5.291 3.916 0.061
C5 #7 N1 #3 4.130 -0.069 0.062 -0.130 -3.383 4.095 0.069
C5 #7 N2 #4 4.658 -0.044 0.011 -0.055 6.760 4.055 0.068
C5 #7 C3 #5 3.830 -0.034 0.211 -0.245 -1.208 4.193 0.068
C6 #8 O4 #1 3.616 -0.039 0.166 -0.205 4.795 3.916 0.061
C6 #8 N1 #3 3.798 -0.048 0.177 -0.225 -2.516 4.095 0.069
C6 #8 N2 #4 4.684 -0.042 0.010 -0.053 6.138 4.055 0.068
C6 #8 C3 #5 4.214 -0.068 0.064 -0.131 -1.338 4.193 0.068
C7 #9 O4 #1 4.188 -0.049 0.017 -0.067 -28.612 3.776 0.066
C7 #9 N2 #4 3.656 -0.049 0.177 -0.226 -30.426 3.938 0.070
C7 #9 C3 #5 3.597 0.022 0.334 -0.312 6.073 4.095 0.067
C7 #9 C4 #6 2.966 1.163 2.079 -0.916 33.943 3.984 0.068
C8 #10 O4 #1 3.604 -0.037 0.172 -0.209 9.191 3.916 0.061
C8 #10 C5 #7 2.787 4.067 5.952 -1.885 2.816 4.193 0.068
C9 #11 O7 #2 3.611 -0.038 0.168 -0.206 3.335 3.916 0.061
C9 #11 C6 #8 2.842 3.356 5.021 -1.665 0.917 4.193 0.068
C10 #12 O7 #2 3.032 0.321 0.847 -0.526 -15.696 3.747 0.067
C10 #12 C3 #5 3.499 0.074 0.433 -0.359 2.490 4.075 0.067
C10 #12 C6 #8 4.627 -0.045 0.013 -0.058 -2.247 4.075 0.067
C10 #12 C7 #9 3.152 0.442 1.040 -0.597 12.737 3.961 0.068
C10 #12 C9 #11 3.605 0.009 0.304 -0.296 -1.498 4.075 0.067
C11 #13 O7 #2 2.818 0.998 1.840 -0.842 -6.840 3.747 0.067
C11 #13 C4 #6 3.910 -0.068 0.080 -0.148 5.577 3.961 0.068
C11 #13 C8 #10 3.825 -0.053 0.148 -0.201 -2.102 4.075 0.067
C11 #13 C9 #11 4.337 -0.059 0.030 -0.088 -0.900 4.075 0.067
H1 #14 O4 #1 3.112 -0.032 0.070 -0.102 -8.979 3.280 0.036
H1 #14 N1 #3 3.149 0.022 0.166 -0.144 3.667 3.633 0.028
H1 #14 C4 #6 3.054 0.058 0.228 -0.170 7.721 3.633 0.027
H1 #14 C8 #10 3.266 0.025 0.155 -0.130 -2.665 3.793 0.025
H2 #15 O4 #1 2.579 0.286 0.630 -0.344 -8.099 3.280 0.036
H2 #15 C7 #9 3.483 -0.025 0.047 -0.072 6.773 3.633 0.027
H2 #15 C8 #10 3.871 -0.024 0.019 -0.043 -3.006 3.793 0.025
H2 #15 C9 #11 3.410 -0.006 0.093 -0.098 -0.929 3.793 0.025
H2 #15 C11 #13 2.757 0.328 0.644 -0.316 1.839 3.599 0.028
H3 #16 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036
H3 #16 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025
H3 #16 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027
H4 #17 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036
H4 #17 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025
H4 #17 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027
H5 #18 C5 #7 2.646 0.900 1.402 -0.502 0.000 3.793 0.025
H5 #18 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H5 #18 H2 #15 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H6 #19 N2 #4 2.486 1.091 1.698 -0.608 0.000 3.563 0.030
H6 #19 C3 #5 3.775 -0.025 0.026 -0.051 0.000 3.793 0.025
H6 #19 C8 #10 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H7 #20 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036
H7 #20 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030
H7 #20 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027
H7 #20 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025
H7 #20 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
H8 #21 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036
H8 #21 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030
H8 #21 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027
H8 #21 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025
H8 #21 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIKGAF
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 18
O1 #5 7 O2 #6 32 O3 #7 32 N1 #8 43
C1 #9 20 C2 #10 20 C3 #11 1 C4 #12 1
C5 #13 1 C6 #14 3 C7 #15 1 H1 #16 5
H2 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H3 #24 5
H10 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 SO2N
O1 #5 O=CN O2 #6 O2S O3 #7 O2S N1 #8 NSO2
C1 #9 CR4R C2 #10 CR4R C3 #11 CR C4 #12 CR
C5 #13 CR C6 #14 C=ON C7 #15 CR H1 #16 HC
H2 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H3 #24 HC
H10 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 1.339
O1 #5 -0.570 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.681
C1 #9 0.099 C2 #10 0.307 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.745 C7 #15 0.931 H1 #16 0.000
H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000
H10 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H1 #16 0.000
H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000
H10 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -14.94346
Bond Stretching 3.23294
Angle Bending 9.60174
Out-of-Plane Bending 0.15894
Stretch-Bend 0.14615
Bond Torsion
Rotatable Bonds 8.56382
Ring Bonds 4.74213
Total Torsion 13.30595
Nonbonded
vdW Repulsion 43.94094
vdW Attraction -32.41995
Net vdW 11.52099
Electrostatic -52.91018
RMS gradient = 1.46E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C7 #15 12 1 0 1.774 1.773 0.001 0.000 2.974
CL2 #2 C7 #15 12 1 0 1.785 1.773 0.012 0.028 2.974
CL3 #3 C7 #15 12 1 0 1.803 1.773 0.030 0.177 2.974
S1 #4 O2 #6 18 32 0 1.440 1.450 -0.010 0.075 10.748
S1 #4 O3 #7 18 32 0 1.441 1.450 -0.009 0.058 10.748
S1 #4 N1 #8 18 43 0 1.663 1.710 -0.047 0.577 3.301
S1 #4 C1 #9 18 20 0 1.782 1.780 0.002 0.001 3.172
O1 #5 C6 #14 7 3 0 1.231 1.222 0.009 0.073 12.950
N1 #8 C2 #10 43 20 0 1.504 1.487 0.017 0.072 3.737
N1 #8 C6 #14 43 3 0 1.424 1.420 0.004 0.006 4.928
C1 #9 C2 #10 20 20 0 1.576 1.526 0.050 0.604 3.663
C1 #9 C3 #11 20 1 0 1.517 1.504 0.013 0.053 4.650
C1 #9 H1 #16 20 5 0 1.100 1.093 0.007 0.015 4.852
C2 #10 C4 #12 20 1 0 1.528 1.504 0.024 0.185 4.650
C2 #10 C5 #13 20 1 0 1.530 1.504 0.026 0.223 4.650
C3 #11 H2 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #11 H3 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #11 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #12 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #12 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #12 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #13 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #14 C7 #15 3 1 0 1.556 1.492 0.064 1.074 4.190
TOTAL BOND STRAIN ENERGY = 3.2329
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #4 O3 32 18 32 0 124.294 120.924 3.370 0.381 1.569
O2 S1 #4 N1 32 18 43 0 109.398 108.548 0.850 0.025 1.569
O2 S1 #4 C1 32 18 20 0 112.483 109.292 3.191 0.302 1.383
O3 S1 #4 N1 32 18 43 0 109.494 108.548 0.946 0.031 1.569
O3 S1 #4 C1 32 18 20 0 112.819 109.292 3.527 0.368 1.383
N1 S1 #4 C1 43 18 20 4 79.038 80.297 -1.259 0.064 1.831
S1 N1 #8 C2 18 43 20 4 94.634 92.867 1.767 0.098 1.451
S1 N1 #8 C6 18 43 3 0 127.383 121.488 5.895 0.738 1.011
C2 N1 #8 C6 20 43 3 0 124.002 113.913 10.089 2.184 1.053
S1 C1 #9 C2 18 20 20 4 87.669 90.185 -2.516 0.191 1.355
S1 C1 #9 C3 18 20 1 0 116.950 115.383 1.567 0.052 0.978
S1 C1 #9 H1 18 20 5 0 109.073 111.570 -2.497 0.084 0.605
C2 C1 #9 C3 20 20 1 0 120.289 113.313 6.976 0.509 0.502
C2 C1 #9 H1 20 20 5 0 112.579 113.940 -1.361 0.023 0.564
C3 C1 #9 H1 1 20 5 0 108.715 114.057 -5.342 0.271 0.417
N1 C2 #10 C1 43 20 20 4 90.816 92.879 -2.063 0.122 1.290
N1 C2 #10 C4 43 20 1 0 110.290 110.187 0.103 0.000 1.087
N1 C2 #10 C5 43 20 1 0 114.610 110.187 4.423 0.452 1.087
C1 C2 #10 C4 20 20 1 0 112.203 113.313 -1.110 0.014 0.502
C1 C2 #10 C5 20 20 1 0 115.814 113.313 2.501 0.068 0.502
C4 C2 #10 C5 1 20 1 0 111.539 113.131 -1.592 0.053 0.943
C1 C3 #11 H2 20 1 5 0 112.276 111.000 1.276 0.025 0.706
C1 C3 #11 H3 20 1 5 0 110.454 111.000 -0.546 0.005 0.706
C1 C3 #11 H10 20 1 5 0 110.439 111.000 -0.561 0.005 0.706
H2 C3 #11 H3 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H2 C3 #11 H10 5 1 5 0 107.667 108.836 -1.169 0.016 0.516
H3 C3 #11 H10 5 1 5 0 107.779 108.836 -1.057 0.013 0.516
C2 C4 #12 H4 20 1 5 0 111.302 111.000 0.302 0.001 0.706
C2 C4 #12 H6 20 1 5 0 110.654 111.000 -0.346 0.002 0.706
C2 C4 #12 H7 20 1 5 0 111.693 111.000 0.693 0.007 0.706
H4 C4 #12 H6 5 1 5 0 107.803 108.836 -1.033 0.012 0.516
H4 C4 #12 H7 5 1 5 0 107.557 108.836 -1.279 0.019 0.516
H6 C4 #12 H7 5 1 5 0 107.653 108.836 -1.183 0.016 0.516
C2 C5 #13 H5 20 1 5 0 111.859 111.000 0.859 0.011 0.706
C2 C5 #13 H8 20 1 5 0 110.388 111.000 -0.612 0.006 0.706
C2 C5 #13 H9 20 1 5 0 112.702 111.000 1.702 0.044 0.706
H5 C5 #13 H8 5 1 5 0 106.430 108.836 -2.406 0.067 0.516
H5 C5 #13 H9 5 1 5 0 107.646 108.836 -1.190 0.016 0.516
H8 C5 #13 H9 5 1 5 0 107.516 108.836 -1.320 0.020 0.516
O1 C6 #14 N1 7 3 43 0 118.733 124.549 -5.816 0.897 1.163
O1 C6 #14 C7 7 3 1 0 122.324 124.410 -2.086 0.091 0.938
N1 C6 #14 C7 43 3 1 0 118.754 113.731 5.023 0.558 1.046
CL1 C7 #15 CL2 12 1 12 0 111.606 110.422 1.184 0.033 1.096
CL1 C7 #15 CL3 12 1 12 0 107.717 110.422 -2.705 0.179 1.096
CL1 C7 #15 C6 12 1 3 0 111.063 106.064 4.999 0.601 1.136
CL2 C7 #15 CL3 12 1 12 0 107.002 110.422 -3.420 0.288 1.096
CL2 C7 #15 C6 12 1 3 0 109.987 106.064 3.923 0.373 1.136
CL3 C7 #15 C6 12 1 3 0 109.334 106.064 3.270 0.260 1.136
TOTAL ANGLE STRAIN ENERGY = 9.6017
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #4 O3 32 18 32 0 124.294 3.370 -0.010 -0.033 0.404
O3 S1 #4 O2 32 18 32 0 124.294 3.370 -0.009 -0.029 0.404
O2 S1 #4 N1 32 18 43 0 109.398 0.850 -0.010 -0.008 0.384
N1 S1 #4 O2 43 18 32 0 109.398 0.850 -0.047 -0.028 0.281
O2 S1 #4 C1 32 18 20 0 112.483 3.191 -0.010 -0.023 0.300
C1 S1 #4 O2 20 18 32 0 112.483 3.191 0.002 0.004 0.300
O3 S1 #4 N1 32 18 43 0 109.494 0.946 -0.009 -0.008 0.384
N1 S1 #4 O3 43 18 32 0 109.494 0.946 -0.047 -0.031 0.281
O3 S1 #4 C1 32 18 20 0 112.819 3.527 -0.009 -0.023 0.300
C1 S1 #4 O3 20 18 32 0 112.819 3.527 0.002 0.005 0.300
N1 S1 #4 C1 43 18 20 4 79.038 -1.259 -0.047 0.045 0.300
C1 S1 #4 N1 20 18 43 4 79.038 -1.259 0.002 -0.002 0.300
S1 N1 #8 C2 18 43 20 4 94.634 1.767 -0.047 -0.104 0.500
C2 N1 #8 S1 20 43 18 4 94.634 1.767 0.017 0.022 0.300
S1 N1 #8 C6 18 43 3 0 127.383 5.895 -0.047 -0.348 0.500
C6 N1 #8 S1 3 43 18 0 127.383 5.895 0.004 0.018 0.300
C2 N1 #8 C6 20 43 3 0 124.002 10.089 0.017 0.127 0.300
C6 N1 #8 C2 3 43 20 0 124.002 10.089 0.004 0.030 0.300
S1 C1 #9 C2 18 20 20 4 87.669 -2.516 0.002 -0.005 0.500
C2 C1 #9 S1 20 20 18 4 87.669 -2.516 0.050 -0.095 0.300
S1 C1 #9 C3 18 20 1 0 116.950 1.567 0.002 0.003 0.500
C3 C1 #9 S1 1 20 18 0 116.950 1.567 0.013 0.015 0.300
S1 C1 #9 H1 18 20 5 0 109.073 -2.497 0.002 -0.004 0.350
H1 C1 #9 S1 5 20 18 0 109.073 -2.497 0.007 -0.002 0.050
C2 C1 #9 C3 20 20 1 0 120.289 6.976 0.050 0.004 0.004
C3 C1 #9 C2 1 20 20 0 120.289 6.976 0.013 0.040 0.179
C2 C1 #9 H1 20 20 5 0 112.579 -1.361 0.050 -0.014 0.079
H1 C1 #9 C2 5 20 20 0 112.579 -1.361 0.007 -0.002 0.101
C3 C1 #9 H1 1 20 5 0 108.715 -5.342 0.013 -0.049 0.290
H1 C1 #9 C3 5 20 1 0 108.715 -5.342 0.007 -0.009 0.098
N1 C2 #10 C1 43 20 20 4 90.816 -2.063 0.017 -0.026 0.300
C1 C2 #10 N1 20 20 43 4 90.816 -2.063 0.050 -0.078 0.300
N1 C2 #10 C4 43 20 1 0 110.290 0.103 0.017 0.001 0.300
C4 C2 #10 N1 1 20 43 0 110.290 0.103 0.024 0.002 0.300
N1 C2 #10 C5 43 20 1 0 114.610 4.423 0.017 0.056 0.300
C5 C2 #10 N1 1 20 43 0 114.610 4.423 0.026 0.088 0.300
C1 C2 #10 C4 20 20 1 0 112.203 -1.110 0.050 -0.001 0.004
C4 C2 #10 C1 1 20 20 0 112.203 -1.110 0.024 -0.012 0.179
C1 C2 #10 C5 20 20 1 0 115.814 2.501 0.050 0.001 0.004
C5 C2 #10 C1 1 20 20 0 115.814 2.501 0.026 0.030 0.179
C4 C2 #10 C5 1 20 1 0 111.539 -1.592 0.024 -0.029 0.300
C5 C2 #10 C4 1 20 1 0 111.539 -1.592 0.026 -0.032 0.300
C1 C3 #11 H2 20 1 5 0 112.276 1.276 0.013 0.013 0.327
H2 C3 #11 C1 5 1 20 0 112.276 1.276 0.001 0.000 0.069
C1 C3 #11 H3 20 1 5 0 110.454 -0.546 0.013 -0.006 0.327
H3 C3 #11 C1 5 1 20 0 110.454 -0.546 0.002 0.000 0.069
C1 C3 #11 H10 20 1 5 0 110.439 -0.561 0.013 -0.006 0.327
H10 C3 #11 C1 5 1 20 0 110.439 -0.561 0.002 0.000 0.069
H2 C3 #11 H3 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H3 C3 #11 H2 5 1 5 0 108.065 -0.771 0.002 0.000 0.115
H2 C3 #11 H10 5 1 5 0 107.667 -1.169 0.001 0.000 0.115
H10 C3 #11 H2 5 1 5 0 107.667 -1.169 0.002 -0.001 0.115
H3 C3 #11 H10 5 1 5 0 107.779 -1.057 0.002 0.000 0.115
H10 C3 #11 H3 5 1 5 0 107.779 -1.057 0.002 -0.001 0.115
C2 C4 #12 H4 20 1 5 0 111.302 0.302 0.024 0.006 0.327
H4 C4 #12 C2 5 1 20 0 111.302 0.302 0.002 0.000 0.069
C2 C4 #12 H6 20 1 5 0 110.654 -0.346 0.024 -0.007 0.327
H6 C4 #12 C2 5 1 20 0 110.654 -0.346 0.002 0.000 0.069
C2 C4 #12 H7 20 1 5 0 111.693 0.693 0.024 0.014 0.327
H7 C4 #12 C2 5 1 20 0 111.693 0.693 0.003 0.000 0.069
H4 C4 #12 H6 5 1 5 0 107.803 -1.033 0.002 -0.001 0.115
H6 C4 #12 H4 5 1 5 0 107.803 -1.033 0.002 -0.001 0.115
H4 C4 #12 H7 5 1 5 0 107.557 -1.279 0.002 -0.001 0.115
H7 C4 #12 H4 5 1 5 0 107.557 -1.279 0.003 -0.001 0.115
H6 C4 #12 H7 5 1 5 0 107.653 -1.183 0.002 -0.001 0.115
H7 C4 #12 H6 5 1 5 0 107.653 -1.183 0.003 -0.001 0.115
C2 C5 #13 H5 20 1 5 0 111.859 0.859 0.026 0.019 0.327
H5 C5 #13 C2 5 1 20 0 111.859 0.859 0.002 0.000 0.069
C2 C5 #13 H8 20 1 5 0 110.388 -0.612 0.026 -0.013 0.327
H8 C5 #13 C2 5 1 20 0 110.388 -0.612 0.003 0.000 0.069
C2 C5 #13 H9 20 1 5 0 112.702 1.702 0.026 0.037 0.327
H9 C5 #13 C2 5 1 20 0 112.702 1.702 0.001 0.000 0.069
H5 C5 #13 H8 5 1 5 0 106.430 -2.406 0.002 -0.001 0.115
H8 C5 #13 H5 5 1 5 0 106.430 -2.406 0.003 -0.002 0.115
H5 C5 #13 H9 5 1 5 0 107.646 -1.190 0.002 -0.001 0.115
H9 C5 #13 H5 5 1 5 0 107.646 -1.190 0.001 0.000 0.115
H8 C5 #13 H9 5 1 5 0 107.516 -1.320 0.003 -0.001 0.115
H9 C5 #13 H8 5 1 5 0 107.516 -1.320 0.001 0.000 0.115
O1 C6 #14 N1 7 3 43 0 118.733 -5.816 0.009 -0.039 0.300
N1 C6 #14 O1 43 3 7 0 118.733 -5.816 0.004 -0.018 0.300
O1 C6 #14 C7 7 3 1 0 122.324 -2.086 0.009 -0.040 0.856
C7 C6 #14 O1 1 3 7 0 122.324 -2.086 0.064 -0.051 0.154
N1 C6 #14 C7 43 3 1 0 118.754 5.023 0.004 0.015 0.300
C7 C6 #14 N1 1 3 43 0 118.754 5.023 0.064 0.240 0.300
CL1 C7 #15 CL2 12 1 12 0 111.606 1.184 0.001 0.001 0.508
CL2 C7 #15 CL1 12 1 12 0 111.606 1.184 0.012 0.017 0.508
CL1 C7 #15 CL3 12 1 12 0 107.717 -2.705 0.001 -0.002 0.508
CL3 C7 #15 CL1 12 1 12 0 107.717 -2.705 0.030 -0.102 0.508
CL1 C7 #15 C6 12 1 3 0 111.063 4.999 0.001 0.004 0.500
C6 C7 #15 CL1 3 1 12 0 111.063 4.999 0.064 0.239 0.300
CL2 C7 #15 CL3 12 1 12 0 107.002 -3.420 0.012 -0.050 0.508
CL3 C7 #15 CL2 12 1 12 0 107.002 -3.420 0.030 -0.129 0.508
CL2 C7 #15 C6 12 1 3 0 109.987 3.923 0.012 0.057 0.500
C6 C7 #15 CL2 3 1 12 0 109.987 3.923 0.064 0.188 0.300
CL3 C7 #15 C6 12 1 3 0 109.334 3.270 0.030 0.122 0.500
C6 C7 #15 CL3 3 1 12 0 109.334 3.270 0.064 0.157 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1462
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 C2 C6 #14 18 43 20 3 30.589 0.000 0.000
S1 N1 C6 C2 #10 18 43 3 20 -39.667 0.000 0.000
C2 N1 C6 S1 #4 20 43 3 18 37.722 0.000 0.000
O1 C6 N1 C7 #15 7 3 43 1 4.274 0.052 0.129
O1 C6 C7 N1 #8 7 3 1 43 -4.435 0.056 0.129
N1 C6 C7 O1 #5 43 3 1 7 4.274 0.052 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1589
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C7 #15 C6 #14 O1 12 1 3 7 0 -109.120 0.725 0.000 0.400 0.400
CL1 C7 #15 C6 #14 N1 12 1 3 43 0 75.941 0.426 0.000 0.400 0.300
CL2 C7 #15 C6 #14 O1 12 1 3 7 0 126.828 0.644 0.000 0.400 0.400
CL2 C7 #15 C6 #14 N1 12 1 3 43 0 -48.111 0.250 0.000 0.400 0.300
CL3 C7 #15 C6 #14 O1 12 1 3 7 0 9.612 0.386 0.000 0.400 0.400
CL3 C7 #15 C6 #14 N1 12 1 3 43 0 -165.328 0.068 0.000 0.400 0.300
S1 N1 #8 C2 #10 C1 18 43 20 20 4 22.867 0.203 0.000 0.000 0.297
S1 N1 #8 C2 #10 C4 18 43 20 1 0 136.959 0.242 0.000 0.000 0.297
S1 N1 #8 C2 #10 C5 18 43 20 1 0 -96.180 0.196 0.000 0.000 0.297
S1 N1 #8 C6 #14 O1 18 43 3 7 0 135.740 2.247 -0.880 5.091 -0.129
S1 N1 #8 C6 #14 C7 18 43 3 1 0 -49.136 3.327 1.712 3.309 0.233
S1 C1 #9 C2 #10 N1 18 20 20 43 4 -21.212 0.000 0.000 0.000 0.000
S1 C1 #9 C2 #10 C4 18 20 20 1 0 -133.570 0.176 0.000 0.000 0.200
S1 C1 #9 C2 #10 C5 18 20 20 1 0 96.793 0.135 0.000 0.000 0.200
S1 C1 #9 C3 #11 H2 18 20 1 5 0 -51.051 0.019 0.000 0.000 0.350
S1 C1 #9 C3 #11 H3 18 20 1 5 0 -171.744 0.016 0.000 0.000 0.350
S1 C1 #9 C3 #11 H10 18 20 1 5 0 69.126 0.020 0.000 0.000 0.350
O1 C6 #14 N1 #8 C2 7 3 43 20 0 6.092 0.051 0.000 4.500 0.000
O2 S1 #4 N1 #8 C2 32 18 43 20 0 -130.663 0.323 0.000 0.000 0.350
O2 S1 #4 N1 #8 C6 32 18 43 3 0 89.161 0.585 0.653 0.254 0.000
O2 S1 #4 C1 #9 C2 32 18 20 20 0 126.079 0.109 0.000 0.000 0.112
O2 S1 #4 C1 #9 C3 32 18 20 1 0 -110.857 0.106 0.000 0.000 0.112
O2 S1 #4 C1 #9 H1 32 18 20 5 0 12.968 0.100 0.000 0.000 0.112
O3 S1 #4 N1 #8 C2 32 18 43 20 0 90.021 0.175 0.000 0.000 0.350
O3 S1 #4 N1 #8 C6 32 18 43 3 0 -50.156 0.685 0.653 0.254 0.000
O3 S1 #4 C1 #9 C2 32 18 20 20 0 -87.233 0.048 0.000 0.000 0.112
O3 S1 #4 C1 #9 C3 32 18 20 1 0 35.831 0.039 0.000 0.000 0.112
O3 S1 #4 C1 #9 H1 32 18 20 5 0 159.656 0.029 0.000 0.000 0.112
N1 S1 #4 C1 #9 C2 43 18 20 20 4 19.463 0.085 0.000 0.000 0.112
N1 S1 #4 C1 #9 C3 43 18 20 1 0 142.526 0.077 0.000 0.000 0.112
N1 S1 #4 C1 #9 H1 43 18 20 5 0 -93.649 0.067 0.000 0.000 0.112
N1 C2 #10 C1 #9 C3 43 20 20 1 0 -141.312 0.144 0.000 0.000 0.200
N1 C2 #10 C1 #9 H1 43 20 20 5 0 88.499 0.092 0.000 0.000 0.200
N1 C2 #10 C4 #12 H4 43 20 1 5 0 71.399 0.030 0.000 0.000 0.350
N1 C2 #10 C4 #12 H6 43 20 1 5 0 -168.754 0.029 0.000 0.000 0.350
N1 C2 #10 C4 #12 H7 43 20 1 5 0 -48.838 0.029 0.000 0.000 0.350
N1 C2 #10 C5 #13 H5 43 20 1 5 0 -74.828 0.050 0.000 0.000 0.350
N1 C2 #10 C5 #13 H8 43 20 1 5 0 166.864 0.040 0.000 0.000 0.350
N1 C2 #10 C5 #13 H9 43 20 1 5 0 46.630 0.041 0.000 0.000 0.350
C1 S1 #4 N1 #8 C2 20 18 43 20 4 -20.496 0.104 0.000 0.000 0.141
C1 S1 #4 N1 #8 C6 20 18 43 3 0 -160.672 0.082 0.000 0.000 0.350
C1 C2 #10 N1 #8 C6 20 20 43 3 0 164.999 0.043 0.000 0.000 0.297
C1 C2 #10 C4 #12 H4 20 20 1 5 0 171.030 0.020 0.000 0.000 0.361
C1 C2 #10 C4 #12 H6 20 20 1 5 0 -69.123 0.020 0.000 0.000 0.361
C1 C2 #10 C4 #12 H7 20 20 1 5 0 50.793 0.021 0.000 0.000 0.361
C1 C2 #10 C5 #13 H5 20 20 1 5 0 -178.654 0.000 0.000 0.000 0.361
C1 C2 #10 C5 #13 H8 20 20 1 5 0 63.038 0.002 0.000 0.000 0.361
C1 C2 #10 C5 #13 H9 20 20 1 5 0 -57.196 0.002 0.000 0.000 0.361
C2 N1 #8 C6 #14 C7 20 43 3 1 0 -178.784 0.002 0.000 4.500 0.000
C2 C1 #9 C3 #11 H2 20 20 1 5 0 53.079 0.012 0.000 0.000 0.361
C2 C1 #9 C3 #11 H3 20 20 1 5 0 -67.614 0.014 0.000 0.000 0.361
C2 C1 #9 C3 #11 H10 20 20 1 5 0 173.256 0.011 0.000 0.000 0.361
C3 C1 #9 C2 #10 C4 1 20 20 1 0 106.329 0.175 0.000 0.000 0.200
C3 C1 #9 C2 #10 C5 1 20 20 1 0 -23.308 0.134 0.000 0.000 0.200
C4 C2 #10 N1 #8 C6 1 20 43 3 0 -80.909 0.080 0.000 0.000 0.297
C4 C2 #10 C1 #9 H1 1 20 20 5 0 -23.860 0.306 0.067 0.081 0.347
C4 C2 #10 C5 #13 H5 1 20 1 5 0 51.389 0.017 0.000 0.000 0.350
C4 C2 #10 C5 #13 H8 1 20 1 5 0 -66.919 0.011 0.000 0.000 0.350
C4 C2 #10 C5 #13 H9 1 20 1 5 0 172.847 0.012 0.000 0.000 0.350
C5 C2 #10 N1 #8 C6 1 20 43 3 0 45.952 0.038 0.000 0.000 0.297
C5 C2 #10 C1 #9 H1 1 20 20 5 0 -153.497 0.162 0.067 0.081 0.347
C5 C2 #10 C4 #12 H4 1 20 1 5 0 -57.155 0.002 0.000 0.000 0.350
C5 C2 #10 C4 #12 H6 1 20 1 5 0 62.692 0.002 0.000 0.000 0.350
C5 C2 #10 C4 #12 H7 1 20 1 5 0 -177.392 0.002 0.000 0.000 0.350
H1 C1 #9 C3 #11 H2 5 20 1 5 0 -175.058 0.006 0.000 0.000 0.344
H1 C1 #9 C3 #11 H3 5 20 1 5 0 64.249 0.004 0.000 0.000 0.344
H1 C1 #9 C3 #11 H10 5 20 1 5 0 -54.881 0.006 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 13.3060
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.825 11.521 43.941 -32.420 -52.910 8.564
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #4 CL1 #1 3.431 0.449 2.033 -1.583 -37.048 4.044 0.272
S1 #4 CL2 #2 3.707 -0.150 0.807 -0.957 -34.319 4.044 0.272
S1 #4 CL3 #3 5.121 -0.103 0.012 -0.115 -24.937 4.044 0.272
O1 #5 CL1 #1 3.616 -0.105 0.278 -0.383 11.228 3.845 0.128
O1 #5 CL2 #2 3.736 -0.125 0.185 -0.310 10.873 3.845 0.128
O1 #5 CL3 #3 2.896 1.892 3.503 -1.610 13.976 3.845 0.128
O1 #5 S1 #4 3.756 -0.130 0.143 -0.273 -49.944 3.784 0.130
O2 #6 CL1 #1 3.615 -0.097 0.336 -0.433 17.078 3.888 0.135
O2 #6 CL2 #2 3.239 0.358 1.241 -0.883 19.034 3.888 0.135
O3 #7 CL1 #1 3.187 0.506 1.485 -0.978 19.335 3.888 0.135
O3 #7 CL2 #2 4.539 -0.080 0.018 -0.097 13.641 3.888 0.135
O3 #7 O1 #5 4.001 -0.054 0.016 -0.070 30.369 3.559 0.076
N1 #8 CL1 #1 3.403 0.205 0.998 -0.793 14.253 3.995 0.139
N1 #8 CL2 #2 3.115 1.259 2.661 -1.402 15.549 3.995 0.139
N1 #8 CL3 #3 4.076 -0.137 0.108 -0.245 11.927 3.995 0.139
C1 #9 CL2 #2 4.879 -0.065 0.011 -0.076 -1.934 4.017 0.136
C1 #9 O1 #5 4.216 -0.047 0.014 -0.061 -4.392 3.747 0.067
C2 #10 CL1 #1 4.754 -0.075 0.015 -0.090 -6.154 4.017 0.136
C2 #10 CL2 #2 4.539 -0.094 0.028 -0.122 -6.443 4.017 0.136
C2 #10 O1 #5 2.864 0.800 1.559 -0.759 -14.955 3.747 0.067
C2 #10 O2 #6 3.445 -0.028 0.232 -0.260 -14.221 3.795 0.069
C2 #10 O3 #7 3.038 0.407 0.992 -0.586 -16.097 3.795 0.069
C3 #11 O2 #6 3.742 -0.069 0.083 -0.151 0.000 3.795 0.069
C3 #11 O3 #7 3.138 0.216 0.691 -0.474 0.000 3.795 0.069
C3 #11 N1 #8 3.554 -0.029 0.233 -0.262 0.000 3.914 0.070
C4 #12 S1 #4 3.602 -0.055 0.451 -0.506 0.000 3.968 0.135
C4 #12 O1 #5 3.321 0.005 0.297 -0.292 0.000 3.747 0.067
C4 #12 O2 #6 4.384 -0.043 0.010 -0.053 0.000 3.795 0.069
C4 #12 C3 #11 3.644 -0.045 0.180 -0.225 0.000 3.938 0.068
C5 #13 S1 #4 3.218 0.624 1.673 -1.049 0.000 3.968 0.135
C5 #13 O1 #5 2.933 0.565 1.217 -0.652 0.000 3.747 0.067
C5 #13 O3 #7 3.254 0.081 0.456 -0.376 0.000 3.795 0.069
C5 #13 C3 #11 3.057 0.652 1.352 -0.700 0.000 3.938 0.068
C6 #14 O2 #6 3.481 -0.031 0.220 -0.252 -34.171 3.823 0.068
C6 #14 O3 #7 3.195 0.168 0.606 -0.438 -37.181 3.823 0.068
C6 #14 C1 #9 3.587 -0.025 0.234 -0.259 5.053 3.961 0.068
C6 #14 C4 #12 3.305 0.174 0.614 -0.440 0.000 3.961 0.068
C6 #14 C5 #13 3.110 0.548 1.198 -0.650 0.000 3.961 0.068
C7 #15 S1 #4 3.372 0.211 0.986 -0.776 90.719 3.968 0.135
C7 #15 O2 #6 3.568 -0.056 0.150 -0.207 -55.545 3.795 0.069
C7 #15 O3 #7 3.720 -0.068 0.089 -0.157 -53.300 3.795 0.069
C7 #15 C2 #10 3.986 -0.067 0.058 -0.125 17.635 3.938 0.068
H1 #16 O2 #6 2.721 0.172 0.448 -0.276 0.000 3.368 0.034
H1 #16 O3 #7 3.567 -0.031 0.016 -0.047 0.000 3.368 0.034
H1 #16 N1 #8 2.700 0.403 0.761 -0.358 0.000 3.563 0.030
H1 #16 C4 #12 2.653 0.544 0.948 -0.403 0.000 3.599 0.028
H1 #16 C5 #13 3.541 -0.028 0.035 -0.062 0.000 3.599 0.028
H2 #17 S1 #4 3.005 0.180 0.559 -0.379 0.000 3.643 0.054
H2 #17 O3 #7 2.808 0.089 0.314 -0.225 0.000 3.368 0.034
H2 #17 N1 #8 3.757 -0.027 0.015 -0.042 0.000 3.563 0.030
H2 #17 C2 #10 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H2 #17 C5 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028
H2 #17 H1 #16 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #18 O1 #5 2.846 0.026 0.208 -0.182 0.000 3.280 0.036
H4 #18 N1 #8 2.846 0.181 0.436 -0.255 0.000 3.563 0.030
H4 #18 C1 #9 3.532 -0.028 0.036 -0.064 0.000 3.599 0.028
H4 #18 C5 #13 2.772 0.304 0.609 -0.305 0.000 3.599 0.028
H4 #18 C6 #14 3.183 0.011 0.141 -0.130 0.000 3.633 0.027
H5 #19 S1 #4 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054
H5 #19 O1 #5 2.449 0.598 1.078 -0.480 0.000 3.280 0.036
H5 #19 N1 #8 2.958 0.086 0.285 -0.199 0.000 3.563 0.030
H5 #19 C1 #9 3.580 -0.028 0.030 -0.058 0.000 3.599 0.028
H5 #19 C4 #12 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H5 #19 C6 #14 3.055 0.058 0.227 -0.169 0.000 3.633 0.027
H5 #19 H4 #18 2.529 0.032 0.155 -0.123 0.000 2.970 0.022
H6 #20 N1 #8 3.436 -0.028 0.047 -0.075 0.000 3.563 0.030
H6 #20 C1 #9 2.901 0.146 0.374 -0.228 0.000 3.599 0.028
H6 #20 C3 #11 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028
H6 #20 C5 #13 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H6 #20 H1 #16 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022
H6 #20 H5 #19 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H7 #21 S1 #4 3.683 -0.054 0.047 -0.101 0.000 3.643 0.054
H7 #21 N1 #8 2.676 0.455 0.834 -0.380 0.000 3.563 0.030
H7 #21 C1 #9 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H7 #21 C5 #13 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H7 #21 C6 #14 3.560 -0.027 0.036 -0.063 0.000 3.633 0.027
H7 #21 H1 #16 2.432 0.083 0.242 -0.158 0.000 2.970 0.022
H8 #22 S1 #4 3.929 -0.046 0.020 -0.066 0.000 3.643 0.054
H8 #22 N1 #8 3.479 -0.029 0.040 -0.069 0.000 3.563 0.030
H8 #22 C1 #9 2.916 0.133 0.354 -0.220 0.000 3.599 0.028
H8 #22 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H8 #22 C4 #12 2.837 0.213 0.476 -0.263 0.000 3.599 0.028
H8 #22 H2 #17 2.600 0.009 0.112 -0.103 0.000 2.970 0.022
H8 #22 H6 #20 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022
H9 #23 S1 #4 3.030 0.150 0.509 -0.359 0.000 3.643 0.054
H9 #23 O1 #5 3.163 -0.034 0.057 -0.092 0.000 3.280 0.036
H9 #23 O3 #7 2.591 0.378 0.755 -0.377 0.000 3.368 0.034
H9 #23 N1 #8 2.765 0.288 0.596 -0.308 0.000 3.563 0.030
H9 #23 C1 #9 2.906 0.142 0.367 -0.225 0.000 3.599 0.028
H9 #23 C3 #11 3.128 0.019 0.159 -0.140 0.000 3.599 0.028
H9 #23 C4 #12 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H9 #23 C6 #14 3.196 0.008 0.134 -0.126 0.000 3.633 0.027
H9 #23 H2 #17 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H3 #24 S1 #4 3.758 -0.052 0.036 -0.088 0.000 3.643 0.054
H3 #24 C2 #10 3.017 0.064 0.241 -0.177 0.000 3.599 0.028
H3 #24 C4 #12 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
H3 #24 C5 #13 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #24 H1 #16 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H3 #24 H8 #22 2.767 -0.016 0.053 -0.069 0.000 2.970 0.022
H10 #25 S1 #4 3.121 0.066 0.362 -0.297 0.000 3.643 0.054
H10 #25 O3 #7 3.449 -0.034 0.025 -0.059 0.000 3.368 0.034
H10 #25 C2 #10 3.597 -0.028 0.028 -0.056 0.000 3.599 0.028
H10 #25 H1 #16 2.445 0.074 0.227 -0.153 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIKGEJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 CL1 #2 12 CL2 #3 12 CL3 #4 12
O1 #5 6 O2 #6 32 O3 #7 32 N1 #8 9
C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1
C5 #13 1 C6 #14 1 C7 #15 1 H71 #16 5
H51 #17 5 H61 #18 5 H52 #19 5 H53 #20 5
H62 #21 5 H72 #22 5 H63 #23 5 H73 #24 5
H4 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N CL1 #2 CL CL2 #3 CL CL3 #4 CL
O1 #5 OC=N O2 #6 O2S O3 #7 O2S N1 #8 N=C
C1 #9 CR C2 #10 C=N C3 #11 CR C4 #12 CR
C5 #13 CR C6 #14 CR C7 #15 CR H71 #16 HC
H51 #17 HC H61 #18 HC H52 #19 HC H53 #20 HC
H62 #21 HC H72 #22 HC H63 #23 HC H73 #24 HC
H4 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.383 CL1 #2 -0.290 CL2 #3 -0.290 CL3 #4 -0.290
O1 #5 -0.430 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.638
C1 #9 0.931 C2 #10 0.539 C3 #11 0.280 C4 #12 0.105
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000
H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000
H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000
H4 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 CL3 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000
H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000
H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000
H4 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.20762
Bond Stretching 1.90226
Angle Bending 11.73788
Out-of-Plane Bending 0.01948
Stretch-Bend 0.38233
Bond Torsion
Rotatable Bonds 1.68259
Ring Bonds 2.03583
Total Torsion 3.71842
Nonbonded
vdW Repulsion 45.67302
vdW Attraction -30.85042
Net vdW 14.82260
Electrostatic -36.79058
RMS gradient = 1.15E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O2 #6 18 32 0 1.448 1.450 -0.002 0.003 10.748
S1 #1 O3 #7 18 32 0 1.449 1.450 -0.001 0.000 10.748
S1 #1 N1 #8 18 9 0 1.601 1.626 -0.025 0.205 4.465
S1 #1 C4 #12 18 1 0 1.776 1.772 0.004 0.003 3.258
CL1 #2 C1 #9 12 1 0 1.781 1.773 0.008 0.014 2.974
CL2 #3 C1 #9 12 1 0 1.786 1.773 0.013 0.035 2.974
CL3 #4 C1 #9 12 1 0 1.785 1.773 0.012 0.032 2.974
O1 #5 C2 #10 6 3 0 1.361 1.355 0.006 0.017 5.801
O1 #5 C3 #11 6 1 0 1.447 1.418 0.029 0.280 5.047
N1 #8 C2 #10 9 3 0 1.287 1.290 -0.003 0.005 10.077
C1 #9 C2 #10 1 3 0 1.537 1.492 0.045 0.570 4.190
C3 #11 C4 #12 1 1 0 1.527 1.508 0.019 0.102 4.258
C3 #11 C6 #14 1 1 0 1.540 1.508 0.032 0.291 4.258
C3 #11 C7 #15 1 1 0 1.535 1.508 0.027 0.209 4.258
C4 #12 C5 #13 1 1 0 1.527 1.508 0.019 0.105 4.258
C4 #12 H4 #25 1 5 0 1.099 1.093 0.006 0.013 4.766
C5 #13 H51 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #13 H52 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #13 H53 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #14 H61 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #14 H62 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H63 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #15 H71 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #15 H72 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #15 H73 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9023
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 120.010 120.924 -0.914 0.029 1.569
O2 S1 #1 N1 32 18 9 0 108.538 109.945 -1.407 0.069 1.583
O2 S1 #1 C4 32 18 1 0 108.308 107.066 1.242 0.048 1.446
O3 S1 #1 N1 32 18 9 0 107.866 109.945 -2.079 0.152 1.583
O3 S1 #1 C4 32 18 1 0 106.648 107.066 -0.418 0.006 1.446
N1 S1 #1 C4 9 18 1 0 104.397 99.465 4.932 0.740 1.438
C2 O1 #5 C3 3 6 1 0 122.028 108.055 13.973 3.565 0.923
S1 N1 #8 C2 18 9 3 0 124.066 114.743 9.323 2.146 1.205
CL1 C1 #9 CL2 12 1 12 0 109.062 110.422 -1.360 0.045 1.096
CL1 C1 #9 CL3 12 1 12 0 109.287 110.422 -1.135 0.031 1.096
CL1 C1 #9 C2 12 1 3 0 111.610 106.064 5.546 0.736 1.136
CL2 C1 #9 CL3 12 1 12 0 110.149 110.422 -0.273 0.002 1.096
CL2 C1 #9 C2 12 1 3 0 108.603 106.064 2.539 0.158 1.136
CL3 C1 #9 C2 12 1 3 0 108.120 106.064 2.056 0.104 1.136
O1 C2 #10 N1 6 3 9 0 125.260 119.478 5.782 0.897 1.275
O1 C2 #10 C1 6 3 1 0 111.819 109.716 2.103 0.100 1.043
N1 C2 #10 C1 9 3 1 0 122.898 119.788 3.110 0.203 0.978
O1 C3 #11 C4 6 1 1 0 109.126 108.133 0.993 0.021 0.992
O1 C3 #11 C6 6 1 1 0 104.423 108.133 -3.710 0.307 0.992
O1 C3 #11 C7 6 1 1 0 108.006 108.133 -0.127 0.000 0.992
C4 C3 #11 C6 1 1 1 0 110.059 109.608 0.451 0.004 0.851
C4 C3 #11 C7 1 1 1 0 116.687 109.608 7.079 0.889 0.851
C6 C3 #11 C7 1 1 1 0 107.824 109.608 -1.784 0.060 0.851
S1 C4 #12 C3 18 1 1 0 109.221 109.315 -0.094 0.000 1.093
S1 C4 #12 C5 18 1 1 0 110.485 109.315 1.170 0.033 1.093
S1 C4 #12 H4 18 1 5 0 104.169 106.855 -2.686 0.107 0.663
C3 C4 #12 C5 1 1 1 0 115.493 109.608 5.885 0.620 0.851
C3 C4 #12 H4 1 1 5 0 108.739 110.549 -1.810 0.046 0.636
C5 C4 #12 H4 1 1 5 0 108.106 110.549 -2.443 0.085 0.636
C4 C5 #13 H51 1 1 5 0 111.527 110.549 0.978 0.013 0.636
C4 C5 #13 H52 1 1 5 0 112.021 110.549 1.472 0.030 0.636
C4 C5 #13 H53 1 1 5 0 110.542 110.549 -0.007 0.000 0.636
H51 C5 #13 H52 5 1 5 0 108.299 108.836 -0.537 0.003 0.516
H51 C5 #13 H53 5 1 5 0 107.217 108.836 -1.619 0.030 0.516
H52 C5 #13 H53 5 1 5 0 107.008 108.836 -1.828 0.038 0.516
C3 C6 #14 H61 1 1 5 0 110.881 110.549 0.332 0.002 0.636
C3 C6 #14 H62 1 1 5 0 112.229 110.549 1.680 0.039 0.636
C3 C6 #14 H63 1 1 5 0 110.839 110.549 0.290 0.001 0.636
H61 C6 #14 H62 5 1 5 0 108.608 108.836 -0.228 0.001 0.516
H61 C6 #14 H63 5 1 5 0 106.030 108.836 -2.806 0.091 0.516
H62 C6 #14 H63 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
C3 C7 #15 H71 1 1 5 0 112.386 110.549 1.837 0.046 0.636
C3 C7 #15 H72 1 1 5 0 110.309 110.549 -0.240 0.001 0.636
C3 C7 #15 H73 1 1 5 0 112.165 110.549 1.616 0.036 0.636
H71 C7 #15 H72 5 1 5 0 104.878 108.836 -3.958 0.182 0.516
H71 C7 #15 H73 5 1 5 0 109.008 108.836 0.172 0.000 0.516
H72 C7 #15 H73 5 1 5 0 107.743 108.836 -1.093 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 11.7379
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 120.010 -0.914 -0.002 0.002 0.404
O3 S1 #1 O2 32 18 32 0 120.010 -0.914 -0.001 0.001 0.404
O2 S1 #1 N1 32 18 9 0 108.538 -1.407 -0.002 0.002 0.300
N1 S1 #1 O2 9 18 32 0 108.538 -1.407 -0.025 0.026 0.300
O2 S1 #1 C4 32 18 1 0 108.308 1.242 -0.002 -0.002 0.390
C4 S1 #1 O2 1 18 32 0 108.308 1.242 0.004 -0.001 -0.091
O3 S1 #1 N1 32 18 9 0 107.866 -2.079 -0.001 0.001 0.300
N1 S1 #1 O3 9 18 32 0 107.866 -2.079 -0.025 0.039 0.300
O3 S1 #1 C4 32 18 1 0 106.648 -0.418 -0.001 0.000 0.390
C4 S1 #1 O3 1 18 32 0 106.648 -0.418 0.004 0.000 -0.091
N1 S1 #1 C4 9 18 1 0 104.397 4.932 -0.025 -0.092 0.300
C4 S1 #1 N1 1 18 9 0 104.397 4.932 0.004 0.013 0.300
C2 O1 #5 C3 3 6 1 0 122.028 13.973 0.006 0.057 0.252
C3 O1 #5 C2 1 6 3 0 122.028 13.973 0.029 -0.153 -0.153
S1 N1 #8 C2 18 9 3 0 124.066 9.323 -0.025 -0.288 0.500
C2 N1 #8 S1 3 9 18 0 124.066 9.323 -0.003 -0.018 0.300
CL1 C1 #9 CL2 12 1 12 0 109.062 -1.360 0.008 -0.014 0.508
CL2 C1 #9 CL1 12 1 12 0 109.062 -1.360 0.013 -0.022 0.508
CL1 C1 #9 CL3 12 1 12 0 109.287 -1.135 0.008 -0.012 0.508
CL3 C1 #9 CL1 12 1 12 0 109.287 -1.135 0.012 -0.018 0.508
CL1 C1 #9 C2 12 1 3 0 111.610 5.546 0.008 0.057 0.500
C2 C1 #9 CL1 3 1 12 0 111.610 5.546 0.045 0.190 0.300
CL2 C1 #9 CL3 12 1 12 0 110.149 -0.273 0.013 -0.004 0.508
CL3 C1 #9 CL2 12 1 12 0 110.149 -0.273 0.012 -0.004 0.508
CL2 C1 #9 C2 12 1 3 0 108.603 2.539 0.013 0.041 0.500
C2 C1 #9 CL2 3 1 12 0 108.603 2.539 0.045 0.087 0.300
CL3 C1 #9 C2 12 1 3 0 108.120 2.056 0.012 0.032 0.500
C2 C1 #9 CL3 3 1 12 0 108.120 2.056 0.045 0.070 0.300
O1 C2 #10 N1 6 3 9 0 125.260 5.782 0.006 0.028 0.300
N1 C2 #10 O1 9 3 6 0 125.260 5.782 -0.003 -0.011 0.300
O1 C2 #10 C1 6 3 1 0 111.819 2.103 0.006 0.025 0.732
C1 C2 #10 O1 1 3 6 0 111.819 2.103 0.045 0.081 0.338
N1 C2 #10 C1 9 3 1 0 122.898 3.110 -0.003 -0.006 0.300
C1 C2 #10 N1 1 3 9 0 122.898 3.110 0.045 0.107 0.300
O1 C3 #11 C4 6 1 1 0 109.126 0.993 0.029 0.030 0.417
C4 C3 #11 O1 1 1 6 0 109.126 0.993 0.019 0.008 0.173
O1 C3 #11 C6 6 1 1 0 104.423 -3.710 0.029 -0.111 0.417
C6 C3 #11 O1 1 1 6 0 104.423 -3.710 0.032 -0.051 0.173
O1 C3 #11 C7 6 1 1 0 108.006 -0.127 0.029 -0.004 0.417
C7 C3 #11 O1 1 1 6 0 108.006 -0.127 0.027 -0.001 0.173
C4 C3 #11 C6 1 1 1 0 110.059 0.451 0.019 0.004 0.206
C6 C3 #11 C4 1 1 1 0 110.059 0.451 0.032 0.007 0.206
C4 C3 #11 C7 1 1 1 0 116.687 7.079 0.019 0.068 0.206
C7 C3 #11 C4 1 1 1 0 116.687 7.079 0.027 0.098 0.206
C6 C3 #11 C7 1 1 1 0 107.824 -1.784 0.032 -0.029 0.206
C7 C3 #11 C6 1 1 1 0 107.824 -1.784 0.027 -0.025 0.206
S1 C4 #12 C3 18 1 1 0 109.221 -0.094 0.004 0.000 0.500
C3 C4 #12 S1 1 1 18 0 109.221 -0.094 0.019 -0.001 0.300
S1 C4 #12 C5 18 1 1 0 110.485 1.170 0.004 0.005 0.500
C5 C4 #12 S1 1 1 18 0 110.485 1.170 0.019 0.017 0.300
S1 C4 #12 H4 18 1 5 0 104.169 -2.686 0.004 -0.005 0.218
H4 C4 #12 S1 5 1 18 0 104.169 -2.686 0.006 -0.005 0.121
C3 C4 #12 C5 1 1 1 0 115.493 5.885 0.019 0.057 0.206
C5 C4 #12 C3 1 1 1 0 115.493 5.885 0.019 0.057 0.206
C3 C4 #12 H4 1 1 5 0 108.739 -1.810 0.019 -0.019 0.227
H4 C4 #12 C3 5 1 1 0 108.739 -1.810 0.006 -0.002 0.070
C5 C4 #12 H4 1 1 5 0 108.106 -2.443 0.019 -0.026 0.227
H4 C4 #12 C5 5 1 1 0 108.106 -2.443 0.006 -0.003 0.070
C4 C5 #13 H51 1 1 5 0 111.527 0.978 0.019 0.011 0.227
H51 C5 #13 C4 5 1 1 0 111.527 0.978 0.001 0.000 0.070
C4 C5 #13 H52 1 1 5 0 112.021 1.472 0.019 0.016 0.227
H52 C5 #13 C4 5 1 1 0 112.021 1.472 0.001 0.000 0.070
C4 C5 #13 H53 1 1 5 0 110.542 -0.007 0.019 0.000 0.227
H53 C5 #13 C4 5 1 1 0 110.542 -0.007 0.003 0.000 0.070
H51 C5 #13 H52 5 1 5 0 108.299 -0.537 0.001 0.000 0.115
H52 C5 #13 H51 5 1 5 0 108.299 -0.537 0.001 0.000 0.115
H51 C5 #13 H53 5 1 5 0 107.217 -1.619 0.001 0.000 0.115
H53 C5 #13 H51 5 1 5 0 107.217 -1.619 0.003 -0.001 0.115
H52 C5 #13 H53 5 1 5 0 107.008 -1.828 0.001 -0.001 0.115
H53 C5 #13 H52 5 1 5 0 107.008 -1.828 0.003 -0.001 0.115
C3 C6 #14 H61 1 1 5 0 110.881 0.332 0.032 0.006 0.227
H61 C6 #14 C3 5 1 1 0 110.881 0.332 0.003 0.000 0.070
C3 C6 #14 H62 1 1 5 0 112.229 1.680 0.032 0.030 0.227
H62 C6 #14 C3 5 1 1 0 112.229 1.680 0.001 0.000 0.070
C3 C6 #14 H63 1 1 5 0 110.839 0.290 0.032 0.005 0.227
H63 C6 #14 C3 5 1 1 0 110.839 0.290 0.004 0.000 0.070
H61 C6 #14 H62 5 1 5 0 108.608 -0.228 0.003 0.000 0.115
H62 C6 #14 H61 5 1 5 0 108.608 -0.228 0.001 0.000 0.115
H61 C6 #14 H63 5 1 5 0 106.030 -2.806 0.003 -0.003 0.115
H63 C6 #14 H61 5 1 5 0 106.030 -2.806 0.004 -0.003 0.115
H62 C6 #14 H63 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H63 C6 #14 H62 5 1 5 0 108.010 -0.826 0.004 -0.001 0.115
C3 C7 #15 H71 1 1 5 0 112.386 1.837 0.027 0.028 0.227
H71 C7 #15 C3 5 1 1 0 112.386 1.837 0.000 0.000 0.070
C3 C7 #15 H72 1 1 5 0 110.309 -0.240 0.027 -0.004 0.227
H72 C7 #15 C3 5 1 1 0 110.309 -0.240 0.004 0.000 0.070
C3 C7 #15 H73 1 1 5 0 112.165 1.616 0.027 0.025 0.227
H73 C7 #15 C3 5 1 1 0 112.165 1.616 0.001 0.000 0.070
H71 C7 #15 H72 5 1 5 0 104.878 -3.958 0.000 0.000 0.115
H72 C7 #15 H71 5 1 5 0 104.878 -3.958 0.004 -0.005 0.115
H71 C7 #15 H73 5 1 5 0 109.008 0.172 0.000 0.000 0.115
H73 C7 #15 H71 5 1 5 0 109.008 0.172 0.001 0.000 0.115
H72 C7 #15 H73 5 1 5 0 107.743 -1.093 0.004 -0.001 0.115
H73 C7 #15 H72 5 1 5 0 107.743 -1.093 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3823
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 N1 C1 #9 6 3 9 1 1.585 0.007 0.130
O1 C2 C1 N1 #8 6 3 1 9 -1.394 0.006 0.130
N1 C2 C1 O1 #5 9 3 1 6 1.542 0.007 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0195
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #8 C2 #10 O1 18 9 3 6 0 -0.238 0.000 0.000 16.000 0.000
S1 N1 #8 C2 #10 C1 18 9 3 1 0 177.873 0.022 0.000 16.000 0.000
S1 C4 #12 C3 #11 O1 18 1 1 6 0 -57.058 0.002 0.000 0.000 0.300
S1 C4 #12 C3 #11 C6 18 1 1 1 0 -171.092 0.016 0.000 0.000 0.300
S1 C4 #12 C3 #11 C7 18 1 1 1 0 65.661 0.007 0.000 0.000 0.300
S1 C4 #12 C5 #13 H51 18 1 1 5 0 174.258 0.007 0.000 0.000 0.300
S1 C4 #12 C5 #13 H52 18 1 1 5 0 -64.167 0.004 0.000 0.000 0.300
S1 C4 #12 C5 #13 H53 18 1 1 5 0 55.075 0.005 0.000 0.000 0.300
CL1 C1 #9 C2 #10 O1 12 1 3 6 0 -177.152 0.003 0.000 0.400 0.300
CL1 C1 #9 C2 #10 N1 12 1 3 9 0 4.508 0.298 0.000 0.400 0.300
CL2 C1 #9 C2 #10 O1 12 1 3 6 0 -56.889 0.283 0.000 0.400 0.300
CL2 C1 #9 C2 #10 N1 12 1 3 9 0 124.772 0.565 0.000 0.400 0.300
CL3 C1 #9 C2 #10 O1 12 1 3 6 0 62.620 0.317 0.000 0.400 0.300
CL3 C1 #9 C2 #10 N1 12 1 3 9 0 -115.719 0.621 0.000 0.400 0.300
O1 C3 #11 C4 #12 C5 6 1 1 1 0 177.713 0.004 -0.688 1.757 0.477
O1 C3 #11 C4 #12 H4 6 1 1 5 0 56.023 0.230 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H61 6 1 1 5 0 -64.401 0.407 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H62 6 1 1 5 0 173.941 0.017 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H63 6 1 1 5 0 53.080 0.171 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H71 6 1 1 5 0 55.814 0.226 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H72 6 1 1 5 0 -60.836 0.331 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H73 6 1 1 5 0 179.055 0.000 -0.654 1.072 0.279
O2 S1 #1 N1 #8 C2 32 18 9 3 0 100.543 0.000 0.000 0.000 0.000
O2 S1 #1 C4 #12 C3 32 18 1 1 0 -72.849 0.011 0.000 0.000 0.100
O2 S1 #1 C4 #12 C5 32 18 1 1 0 55.237 0.002 0.000 0.000 0.100
O2 S1 #1 C4 #12 H4 32 18 1 5 0 171.117 0.035 0.000 0.585 0.388
O3 S1 #1 N1 #8 C2 32 18 9 3 0 -127.979 0.000 0.000 0.000 0.000
O3 S1 #1 C4 #12 C3 32 18 1 1 0 156.700 0.033 0.000 0.000 0.100
O3 S1 #1 C4 #12 C5 32 18 1 1 0 -75.214 0.015 0.000 0.000 0.100
O3 S1 #1 C4 #12 H4 32 18 1 5 0 40.666 0.340 0.000 0.585 0.388
N1 S1 #1 C4 #12 C3 9 18 1 1 0 42.661 0.019 0.000 0.000 0.100
N1 S1 #1 C4 #12 C5 9 18 1 1 0 170.747 0.006 0.000 0.000 0.100
N1 S1 #1 C4 #12 H4 9 18 1 5 0 -73.373 0.012 0.000 0.000 0.100
N1 C2 #10 O1 #5 C3 9 3 6 1 0 -14.309 0.336 0.000 5.500 0.000
C1 C2 #10 O1 #5 C3 1 3 6 1 0 167.398 0.284 -1.244 5.482 0.365
C2 O1 #5 C3 #11 C4 3 6 1 1 0 45.192 -0.421 -0.547 0.000 0.320
C2 O1 #5 C3 #11 C6 3 6 1 1 0 162.839 0.048 -0.547 0.000 0.320
C2 O1 #5 C3 #11 C7 3 6 1 1 0 -82.583 -0.209 -0.547 0.000 0.320
C2 N1 #8 S1 #1 C4 3 9 18 1 0 -14.806 0.000 0.000 0.000 0.000
C3 C4 #12 C5 #13 H51 1 1 1 5 0 -61.166 -0.010 0.639 -0.630 0.264
C3 C4 #12 C5 #13 H52 1 1 1 5 0 60.409 0.001 0.639 -0.630 0.264
C3 C4 #12 C5 #13 H53 1 1 1 5 0 179.651 0.000 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H61 1 1 1 5 0 52.604 0.126 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H62 1 1 1 5 0 -69.054 -0.101 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H63 1 1 1 5 0 170.085 0.003 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H71 1 1 1 5 0 -67.484 -0.086 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H72 1 1 1 5 0 175.866 0.001 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H73 1 1 1 5 0 55.757 0.072 0.639 -0.630 0.264
C5 C4 #12 C3 #11 C6 1 1 1 1 0 63.679 0.625 0.103 0.681 0.332
C5 C4 #12 C3 #11 C7 1 1 1 1 0 -59.569 0.584 0.103 0.681 0.332
C6 C3 #11 C4 #12 H4 1 1 1 5 0 -58.012 0.036 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H71 1 1 1 5 0 168.123 0.005 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H72 1 1 1 5 0 51.474 0.146 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H73 1 1 1 5 0 -68.636 -0.097 0.639 -0.630 0.264
C7 C3 #11 C4 #12 H4 1 1 1 5 0 178.741 0.000 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H61 1 1 1 5 0 -179.106 0.000 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H62 1 1 1 5 0 59.235 0.018 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H63 1 1 1 5 0 -61.626 -0.016 0.639 -0.630 0.264
H51 C5 #13 C4 #12 H4 5 1 1 5 0 60.863 -0.846 0.284 -1.386 0.314
H52 C5 #13 C4 #12 H4 5 1 1 5 0 -177.562 -0.001 0.284 -1.386 0.314
H53 C5 #13 C4 #12 H4 5 1 1 5 0 -58.320 -0.787 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.7184
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.285 14.823 45.673 -30.850 -36.791 1.683
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL1 #2 S1 #1 4.529 -0.196 0.062 -0.258 -29.085 4.044 0.272
CL2 #3 S1 #1 5.081 -0.107 0.013 -0.121 -25.953 4.044 0.272
CL3 #4 S1 #1 4.991 -0.119 0.017 -0.136 -26.418 4.044 0.272
O1 #5 S1 #1 2.978 1.141 2.450 -1.309 -48.903 3.807 0.133
O1 #5 CL1 #2 3.976 -0.127 0.092 -0.219 7.714 3.866 0.132
O1 #5 CL2 #3 2.992 1.326 2.713 -1.387 10.208 3.866 0.132
O1 #5 CL3 #4 3.043 1.027 2.274 -1.246 10.042 3.866 0.132
O2 #6 O1 #5 3.718 -0.073 0.048 -0.121 24.630 3.590 0.076
O3 #7 O1 #5 4.073 -0.052 0.015 -0.066 22.510 3.590 0.076
N1 #8 CL1 #2 2.951 2.264 4.082 -1.818 15.354 3.952 0.137
N1 #8 CL2 #3 3.741 -0.118 0.275 -0.393 12.154 3.952 0.137
N1 #8 CL3 #4 3.665 -0.095 0.354 -0.449 12.402 3.952 0.137
C1 #9 S1 #1 3.996 -0.134 0.123 -0.257 79.249 3.968 0.135
C2 #10 O2 #6 3.362 0.020 0.335 -0.315 -25.573 3.823 0.068
C2 #10 O3 #7 3.537 -0.045 0.181 -0.227 -24.328 3.823 0.068
C3 #11 CL2 #3 4.215 -0.125 0.073 -0.198 -6.322 4.017 0.136
C3 #11 CL3 #4 4.435 -0.104 0.037 -0.142 -6.012 4.017 0.136
C3 #11 O2 #6 3.205 0.130 0.545 -0.415 -13.928 3.795 0.069
C3 #11 O3 #7 3.865 -0.068 0.055 -0.123 -11.579 3.795 0.069
C3 #11 N1 #8 2.891 1.125 2.036 -0.911 -15.128 3.867 0.069
C3 #11 C1 #9 3.775 -0.063 0.116 -0.179 16.975 3.938 0.068
C4 #12 C1 #9 4.364 -0.051 0.018 -0.069 7.369 3.938 0.068
C4 #12 C2 #10 2.862 1.680 2.789 -1.109 4.850 3.961 0.068
C5 #13 O1 #5 3.820 -0.067 0.057 -0.125 0.000 3.771 0.068
C5 #13 O2 #6 3.056 0.366 0.929 -0.563 0.000 3.795 0.069
C5 #13 O3 #7 3.223 0.111 0.510 -0.400 0.000 3.795 0.069
C5 #13 N1 #8 4.021 -0.065 0.042 -0.107 0.000 3.867 0.069
C5 #13 C2 #10 4.349 -0.053 0.020 -0.073 0.000 3.961 0.068
C6 #14 S1 #1 4.082 -0.130 0.094 -0.224 0.000 3.968 0.135
C6 #14 N1 #8 4.293 -0.052 0.018 -0.070 0.000 3.867 0.069
C6 #14 C2 #10 3.655 -0.043 0.186 -0.229 0.000 3.961 0.068
C6 #14 C5 #13 3.095 0.540 1.187 -0.647 0.000 3.938 0.068
C7 #15 S1 #1 3.262 0.479 1.441 -0.962 0.000 3.968 0.135
C7 #15 CL2 #3 4.268 -0.121 0.062 -0.183 0.000 4.017 0.136
C7 #15 O2 #6 3.066 0.345 0.896 -0.552 0.000 3.795 0.069
C7 #15 N1 #8 3.493 -0.022 0.246 -0.269 0.000 3.867 0.069
C7 #15 C1 #9 4.339 -0.053 0.019 -0.072 0.000 3.938 0.068
C7 #15 C2 #10 3.164 0.413 0.995 -0.582 0.000 3.961 0.068
C7 #15 C5 #13 3.181 0.339 0.880 -0.542 0.000 3.938 0.068
H71 #16 S1 #1 2.972 0.225 0.631 -0.407 0.000 3.643 0.054
H71 #16 CL2 #3 3.968 -0.046 0.022 -0.068 0.000 3.713 0.053
H71 #16 O1 #5 2.665 0.202 0.499 -0.297 0.000 3.325 0.035
H71 #16 O2 #6 2.482 0.670 1.166 -0.496 0.000 3.368 0.034
H71 #16 N1 #8 3.053 0.014 0.163 -0.149 0.000 3.489 0.031
H71 #16 C2 #10 2.936 0.137 0.356 -0.219 0.000 3.633 0.027
H71 #16 C4 #12 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H71 #16 C5 #13 3.655 -0.028 0.023 -0.051 0.000 3.599 0.028
H71 #16 C6 #14 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H51 #17 S1 #1 3.697 -0.054 0.045 -0.098 0.000 3.643 0.054
H51 #17 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H51 #17 C6 #14 2.801 0.260 0.546 -0.285 0.000 3.599 0.028
H51 #17 C7 #15 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028
H61 #18 O1 #5 2.649 0.224 0.532 -0.308 0.000 3.325 0.035
H61 #18 C2 #10 3.844 -0.025 0.013 -0.038 0.000 3.633 0.027
H61 #18 C4 #12 2.710 0.415 0.767 -0.352 0.000 3.599 0.028
H61 #18 C5 #13 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028
H61 #18 C7 #15 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H61 #18 H51 #17 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022
H52 #19 S1 #1 2.978 0.216 0.617 -0.401 0.000 3.643 0.054
H52 #19 O2 #6 2.770 0.121 0.366 -0.245 0.000 3.368 0.034
H52 #19 C3 #11 2.877 0.169 0.409 -0.240 0.000 3.599 0.028
H52 #19 C6 #14 3.526 -0.028 0.036 -0.064 0.000 3.599 0.028
H52 #19 C7 #15 2.907 0.141 0.366 -0.225 0.000 3.599 0.028
H53 #20 S1 #1 2.878 0.399 0.900 -0.501 0.000 3.643 0.054
H53 #20 O2 #6 3.297 -0.034 0.045 -0.079 0.000 3.368 0.034
H53 #20 O3 #7 2.877 0.046 0.237 -0.192 0.000 3.368 0.034
H53 #20 C3 #11 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028
H62 #21 O1 #5 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H62 #21 C4 #12 2.860 0.186 0.436 -0.249 0.000 3.599 0.028
H62 #21 C5 #13 2.867 0.179 0.425 -0.245 0.000 3.599 0.028
H62 #21 C7 #15 2.742 0.353 0.680 -0.327 0.000 3.599 0.028
H62 #21 H51 #17 2.299 0.216 0.442 -0.227 0.000 2.970 0.022
H72 #22 CL2 #3 3.952 -0.046 0.023 -0.070 0.000 3.713 0.053
H72 #22 O1 #5 2.675 0.190 0.480 -0.290 0.000 3.325 0.035
H72 #22 C2 #10 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027
H72 #22 C4 #12 3.533 -0.028 0.035 -0.063 0.000 3.599 0.028
H72 #22 C6 #14 2.651 0.551 0.957 -0.406 0.000 3.599 0.028
H72 #22 H62 #21 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022
H63 #23 O1 #5 2.556 0.391 0.780 -0.388 0.000 3.325 0.035
H63 #23 C2 #10 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027
H63 #23 C4 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #23 C7 #15 2.742 0.353 0.679 -0.327 0.000 3.599 0.028
H63 #23 H72 #22 2.448 0.073 0.224 -0.151 0.000 2.970 0.022
H73 #24 S1 #1 3.665 -0.054 0.050 -0.104 0.000 3.643 0.054
H73 #24 O1 #5 3.382 -0.035 0.028 -0.063 0.000 3.325 0.035
H73 #24 O2 #6 3.242 -0.033 0.056 -0.088 0.000 3.368 0.034
H73 #24 C4 #12 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H73 #24 C5 #13 2.882 0.164 0.401 -0.237 0.000 3.599 0.028
H73 #24 C6 #14 2.818 0.236 0.510 -0.274 0.000 3.599 0.028
H73 #24 H52 #19 2.323 0.185 0.398 -0.212 0.000 2.970 0.022
H73 #24 H62 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H4 #25 O1 #5 2.627 0.258 0.584 -0.325 0.000 3.325 0.035
H4 #25 O2 #6 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034
H4 #25 O3 #7 2.621 0.319 0.669 -0.350 0.000 3.368 0.034
H4 #25 N1 #8 2.926 0.070 0.266 -0.196 0.000 3.489 0.031
H4 #25 C2 #10 3.026 0.074 0.254 -0.180 0.000 3.633 0.027
H4 #25 C6 #14 2.716 0.402 0.749 -0.347 0.000 3.599 0.028
H4 #25 C7 #15 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H4 #25 H51 #17 2.499 0.045 0.178 -0.133 0.000 2.970 0.022
H4 #25 H61 #18 2.452 0.070 0.220 -0.150 0.000 2.970 0.022
H4 #25 H52 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #25 H53 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIKWID
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 0 PI electrons
PI PAIR ON SP2-N 14
PI PAIR ON SP2-N 13
SUBRING 2 has 4 PI electrons
PI PAIR ON SP2-N 14
PI PAIR ON SP2-N 15
PI PAIR ON O OR S 16
SUBRING 3 has 6 PI electrons
SUBRING 4 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C10 #10 1 C11 #11 1 C12 #12 1
N1 #13 8 N2 #14 8 N3 #15 8 O1 #16 6
O2 #17 6 H12 #18 5 H22 #19 5 H13 #20 5
H23 #21 5 H14 #22 5 H24 #23 5 H15 #24 5
H25 #25 5 H6 #26 5 H7 #27 5 H18 #28 5
H28 #29 5 H19 #30 5 H29 #31 5 H110 #32 5
H210 #33 5 H111 #34 5 H211 #35 5 H1 #36 23
H3 #37 23 H2 #38 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C10 #10 CR C11 #11 CR C12 #12 CR
N1 #13 NR N2 #14 NR N3 #15 NR O1 #16 OR
O2 #17 -O- H12 #18 HC H22 #19 HC H13 #20 HC
H23 #21 HC H14 #22 HC H24 #23 HC H15 #24 HC
H25 #25 HC H6 #26 HC H7 #27 HC H18 #28 HC
H28 #29 HC H19 #30 HC H29 #31 HC H110 #32 HC
H210 #33 HC H111 #34 HC H211 #35 HC H1 #36 HNR
H3 #37 HNR H2 #38 HO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.550 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.270 C7 #7 0.270 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.540
N1 #13 -0.900 N2 #14 -0.640 N3 #15 -0.730 O1 #16 -0.180
O2 #17 -0.300 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000
H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000
H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000
H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.360
H3 #37 0.360 H2 #38 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000
O2 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000
H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000
H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000
H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.000
H3 #37 0.000 H2 #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 145.34404
Bond Stretching 7.95642
Angle Bending 10.79425
Out-of-Plane Bending 0.00000
Stretch-Bend -0.07559
Bond Torsion
Rotatable Bonds -1.35120
Ring Bonds -20.59882
Total Torsion -21.95002
Nonbonded
vdW Repulsion 76.27784
vdW Attraction -46.49155
Net vdW 29.78629
Electrostatic 118.83268
RMS gradient = 2.01E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.536 1.508 0.028 0.229 4.258
C1 #1 C6 #6 1 1 0 1.578 1.508 0.070 1.306 4.258
C1 #1 N2 #14 1 8 0 1.486 1.451 0.035 0.427 5.084
C1 #1 O1 #16 1 6 0 1.445 1.418 0.027 0.243 5.047
C2 #2 C3 #3 1 1 0 1.528 1.508 0.020 0.118 4.258
C2 #2 H12 #18 1 5 0 1.098 1.093 0.005 0.007 4.766
C2 #2 H22 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258
C3 #3 H13 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 H23 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #4 C5 #5 1 1 0 1.525 1.508 0.017 0.081 4.258
C4 #4 H14 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #4 H24 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 C6 #6 1 1 0 1.538 1.508 0.030 0.254 4.258
C5 #5 H15 #24 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #5 H25 #25 1 5 0 1.098 1.093 0.005 0.009 4.766
C6 #6 N1 #13 1 8 0 1.493 1.451 0.042 0.602 5.084
C6 #6 H6 #26 1 5 0 1.099 1.093 0.006 0.012 4.766
C7 #7 C8 #8 1 1 0 1.539 1.508 0.031 0.274 4.258
C7 #7 C12 #12 1 1 0 1.592 1.508 0.084 1.849 4.258
C7 #7 N1 #13 1 8 0 1.494 1.451 0.043 0.617 5.084
C7 #7 H7 #27 1 5 0 1.100 1.093 0.007 0.015 4.766
C8 #8 C9 #9 1 1 0 1.525 1.508 0.017 0.088 4.258
C8 #8 H18 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #8 H28 #29 1 5 0 1.097 1.093 0.004 0.007 4.766
C9 #9 C10 #10 1 1 0 1.524 1.508 0.016 0.072 4.258
C9 #9 H19 #30 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 H29 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #10 C11 #11 1 1 0 1.528 1.508 0.020 0.115 4.258
C10 #10 H110 #32 1 5 0 1.097 1.093 0.004 0.004 4.766
C10 #10 H210 #33 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 C12 #12 1 1 0 1.541 1.508 0.033 0.320 4.258
C11 #11 H111 #34 1 5 0 1.098 1.093 0.005 0.010 4.766
C11 #11 H211 #35 1 5 0 1.097 1.093 0.004 0.007 4.766
C12 #12 N2 #14 1 8 0 1.482 1.451 0.031 0.338 5.084
C12 #12 N3 #15 1 8 0 1.483 1.451 0.032 0.344 5.084
N1 #13 H1 #36 8 23 0 1.027 1.019 0.008 0.027 6.490
N2 #14 O2 #17 8 6 0 1.466 1.450 0.016 0.086 5.059
N3 #15 O1 #16 8 6 0 1.483 1.450 0.033 0.368 5.059
N3 #15 H3 #37 8 23 0 1.021 1.019 0.002 0.002 6.490
O2 #17 H2 #38 6 21 0 0.976 0.972 0.004 0.011 7.794
TOTAL BOND STRAIN ENERGY = 7.9564
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 1 1 0 111.040 109.608 1.432 0.038 0.851
C2 C1 #1 N2 1 1 8 0 112.817 108.290 4.527 0.338 0.777
C2 C1 #1 O1 1 1 6 0 110.400 108.133 2.267 0.110 0.992
C6 C1 #1 N2 1 1 8 0 108.803 108.290 0.513 0.004 0.777
C6 C1 #1 O1 1 1 6 0 106.851 108.133 -1.282 0.036 0.992
N2 C1 #1 O1 8 1 6 0 106.663 112.223 -5.560 0.939 1.333
C1 C2 #2 C3 1 1 1 0 112.556 109.608 2.948 0.159 0.851
C1 C2 #2 H12 1 1 5 0 109.831 110.549 -0.718 0.007 0.636
C1 C2 #2 H22 1 1 5 0 110.570 110.549 0.021 0.000 0.636
C3 C2 #2 H12 1 1 5 0 108.924 110.549 -1.625 0.037 0.636
C3 C2 #2 H22 1 1 5 0 107.368 110.549 -3.181 0.144 0.636
H12 C2 #2 H22 5 1 5 0 107.427 108.836 -1.409 0.023 0.516
C2 C3 #3 C4 1 1 1 0 111.588 109.608 1.980 0.072 0.851
C2 C3 #3 H13 1 1 5 0 109.759 110.549 -0.790 0.009 0.636
C2 C3 #3 H23 1 1 5 0 109.417 110.549 -1.132 0.018 0.636
C4 C3 #3 H13 1 1 5 0 109.655 110.549 -0.894 0.011 0.636
C4 C3 #3 H23 1 1 5 0 109.502 110.549 -1.047 0.015 0.636
H13 C3 #3 H23 5 1 5 0 106.801 108.836 -2.035 0.048 0.516
C3 C4 #4 C5 1 1 1 0 111.354 109.608 1.746 0.056 0.851
C3 C4 #4 H14 1 1 5 0 109.674 110.549 -0.875 0.011 0.636
C3 C4 #4 H24 1 1 5 0 109.573 110.549 -0.976 0.013 0.636
C5 C4 #4 H14 1 1 5 0 109.618 110.549 -0.931 0.012 0.636
C5 C4 #4 H24 1 1 5 0 109.565 110.549 -0.984 0.014 0.636
H14 C4 #4 H24 5 1 5 0 106.955 108.836 -1.881 0.041 0.516
C4 C5 #5 C6 1 1 1 0 111.750 109.608 2.142 0.084 0.851
C4 C5 #5 H15 1 1 5 0 109.035 110.549 -1.514 0.032 0.636
C4 C5 #5 H25 1 1 5 0 108.850 110.549 -1.699 0.041 0.636
C6 C5 #5 H15 1 1 5 0 109.935 110.549 -0.614 0.005 0.636
C6 C5 #5 H25 1 1 5 0 110.466 110.549 -0.083 0.000 0.636
H15 C5 #5 H25 5 1 5 0 106.659 108.836 -2.177 0.054 0.516
C1 C6 #6 C5 1 1 1 0 111.666 109.608 2.058 0.078 0.851
C1 C6 #6 N1 1 1 8 0 112.999 108.290 4.709 0.365 0.777
C1 C6 #6 H6 1 1 5 0 108.691 110.549 -1.858 0.049 0.636
C5 C6 #6 N1 1 1 8 0 107.337 108.290 -0.953 0.016 0.777
C5 C6 #6 H6 1 1 5 0 108.011 110.549 -2.538 0.091 0.636
N1 C6 #6 H6 8 1 5 0 107.961 110.297 -2.336 0.079 0.653
C8 C7 #7 C12 1 1 1 0 111.538 109.608 1.930 0.069 0.851
C8 C7 #7 N1 1 1 8 0 107.610 108.290 -0.680 0.008 0.777
C8 C7 #7 H7 1 1 5 0 107.876 110.549 -2.673 0.101 0.636
C12 C7 #7 N1 1 1 8 0 114.049 108.290 5.759 0.542 0.777
C12 C7 #7 H7 1 1 5 0 108.280 110.549 -2.269 0.073 0.636
N1 C7 #7 H7 8 1 5 0 107.242 110.297 -3.055 0.136 0.653
C7 C8 #8 C9 1 1 1 0 111.858 109.608 2.250 0.093 0.851
C7 C8 #8 H18 1 1 5 0 110.474 110.549 -0.075 0.000 0.636
C7 C8 #8 H28 1 1 5 0 109.912 110.549 -0.637 0.006 0.636
C9 C8 #8 H18 1 1 5 0 108.949 110.549 -1.600 0.036 0.636
C9 C8 #8 H28 1 1 5 0 108.879 110.549 -1.670 0.039 0.636
H18 C8 #8 H28 5 1 5 0 106.614 108.836 -2.222 0.057 0.516
C8 C9 #9 C10 1 1 1 0 111.734 109.608 2.126 0.083 0.851
C8 C9 #9 H19 1 1 5 0 109.444 110.549 -1.105 0.017 0.636
C8 C9 #9 H29 1 1 5 0 109.578 110.549 -0.971 0.013 0.636
C10 C9 #9 H19 1 1 5 0 109.512 110.549 -1.037 0.015 0.636
C10 C9 #9 H29 1 1 5 0 109.583 110.549 -0.966 0.013 0.636
H19 C9 #9 H29 5 1 5 0 106.868 108.836 -1.968 0.044 0.516
C9 C10 #10 C11 1 1 1 0 111.473 109.608 1.865 0.064 0.851
C9 C10 #10 H110 1 1 5 0 109.744 110.549 -0.805 0.009 0.636
C9 C10 #10 H210 1 1 5 0 109.384 110.549 -1.165 0.019 0.636
C11 C10 #10 H110 1 1 5 0 109.997 110.549 -0.552 0.004 0.636
C11 C10 #10 H210 1 1 5 0 109.388 110.549 -1.161 0.019 0.636
H110 C10 #10 H210 5 1 5 0 106.736 108.836 -2.100 0.051 0.516
C10 C11 #11 C12 1 1 1 0 112.836 109.608 3.228 0.190 0.851
C10 C11 #11 H111 1 1 5 0 108.701 110.549 -1.848 0.048 0.636
C10 C11 #11 H211 1 1 5 0 108.395 110.549 -2.154 0.066 0.636
C12 C11 #11 H111 1 1 5 0 109.368 110.549 -1.181 0.020 0.636
C12 C11 #11 H211 1 1 5 0 111.107 110.549 0.558 0.004 0.636
H111 C11 #11 H211 5 1 5 0 106.191 108.836 -2.645 0.081 0.516
C7 C12 #12 C11 1 1 1 0 109.393 109.608 -0.215 0.001 0.851
C7 C12 #12 N2 1 1 8 0 107.608 108.290 -0.682 0.008 0.777
C7 C12 #12 N3 1 1 8 0 110.879 108.290 2.589 0.112 0.777
C11 C12 #12 N2 1 1 8 0 112.621 108.290 4.331 0.310 0.777
C11 C12 #12 N3 1 1 8 0 111.970 108.290 3.680 0.225 0.777
N2 C12 #12 N3 8 1 8 0 104.214 110.856 -6.642 1.218 1.203
C6 N1 #13 C7 1 8 1 0 108.980 107.018 1.962 0.091 1.090
C6 N1 #13 H1 1 8 23 0 105.601 109.062 -3.461 0.205 0.763
C7 N1 #13 H1 1 8 23 0 104.602 109.062 -4.460 0.343 0.763
C1 N2 #14 C12 1 8 1 0 98.139 107.018 -8.879 2.001 1.090
C1 N2 #14 O2 1 8 6 0 107.339 102.829 4.510 0.560 1.297
C12 N2 #14 O2 1 8 6 0 107.008 102.829 4.179 0.482 1.297
C12 N3 #15 O1 1 8 6 0 103.756 102.829 0.927 0.024 1.297
C12 N3 #15 H3 1 8 23 0 106.326 109.062 -2.736 0.128 0.763
O1 N3 #15 H3 6 8 23 0 99.036 100.510 -1.474 0.041 0.861
C1 O1 #16 N3 1 6 8 0 106.040 105.422 0.618 0.014 1.629
N2 O2 #17 H2 8 6 21 0 101.253 99.409 1.844 0.061 0.832
TOTAL ANGLE STRAIN ENERGY = 10.7943
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 1 1 0 111.040 1.432 0.028 0.021 0.206
C6 C1 #1 C2 1 1 1 0 111.040 1.432 0.070 0.052 0.206
C2 C1 #1 N2 1 1 8 0 112.817 4.527 0.028 0.043 0.136
N2 C1 #1 C2 8 1 1 0 112.817 4.527 0.035 0.114 0.282
C2 C1 #1 O1 1 1 6 0 110.400 2.267 0.028 0.028 0.173
O1 C1 #1 C2 6 1 1 0 110.400 2.267 0.027 0.063 0.417
C6 C1 #1 N2 1 1 8 0 108.803 0.513 0.070 0.012 0.136
N2 C1 #1 C6 8 1 1 0 108.803 0.513 0.035 0.013 0.282
C6 C1 #1 O1 1 1 6 0 106.851 -1.282 0.070 -0.039 0.173
O1 C1 #1 C6 6 1 1 0 106.851 -1.282 0.027 -0.036 0.417
N2 C1 #1 O1 8 1 6 0 106.663 -5.560 0.035 -0.148 0.300
O1 C1 #1 N2 6 1 8 0 106.663 -5.560 0.027 -0.111 0.300
C1 C2 #2 C3 1 1 1 0 112.556 2.948 0.028 0.043 0.206
C3 C2 #2 C1 1 1 1 0 112.556 2.948 0.020 0.031 0.206
C1 C2 #2 H12 1 1 5 0 109.831 -0.718 0.028 -0.012 0.227
H12 C2 #2 C1 5 1 1 0 109.831 -0.718 0.005 -0.001 0.070
C1 C2 #2 H22 1 1 5 0 110.570 0.021 0.028 0.000 0.227
H22 C2 #2 C1 5 1 1 0 110.570 0.021 0.004 0.000 0.070
C3 C2 #2 H12 1 1 5 0 108.924 -1.625 0.020 -0.019 0.227
H12 C2 #2 C3 5 1 1 0 108.924 -1.625 0.005 -0.001 0.070
C3 C2 #2 H22 1 1 5 0 107.368 -3.181 0.020 -0.036 0.227
H22 C2 #2 C3 5 1 1 0 107.368 -3.181 0.004 -0.002 0.070
H12 C2 #2 H22 5 1 5 0 107.427 -1.409 0.005 -0.002 0.115
H22 C2 #2 H12 5 1 5 0 107.427 -1.409 0.004 -0.002 0.115
C2 C3 #3 C4 1 1 1 0 111.588 1.980 0.020 0.021 0.206
C4 C3 #3 C2 1 1 1 0 111.588 1.980 0.015 0.015 0.206
C2 C3 #3 H13 1 1 5 0 109.759 -0.790 0.020 -0.009 0.227
H13 C3 #3 C2 5 1 1 0 109.759 -0.790 0.004 -0.001 0.070
C2 C3 #3 H23 1 1 5 0 109.417 -1.132 0.020 -0.013 0.227
H23 C3 #3 C2 5 1 1 0 109.417 -1.132 0.003 -0.001 0.070
C4 C3 #3 H13 1 1 5 0 109.655 -0.894 0.015 -0.008 0.227
H13 C3 #3 C4 5 1 1 0 109.655 -0.894 0.004 -0.001 0.070
C4 C3 #3 H23 1 1 5 0 109.502 -1.047 0.015 -0.009 0.227
H23 C3 #3 C4 5 1 1 0 109.502 -1.047 0.003 -0.001 0.070
H13 C3 #3 H23 5 1 5 0 106.801 -2.035 0.004 -0.002 0.115
H23 C3 #3 H13 5 1 5 0 106.801 -2.035 0.003 -0.002 0.115
C3 C4 #4 C5 1 1 1 0 111.354 1.746 0.015 0.014 0.206
C5 C4 #4 C3 1 1 1 0 111.354 1.746 0.017 0.015 0.206
C3 C4 #4 H14 1 1 5 0 109.674 -0.875 0.015 -0.007 0.227
H14 C4 #4 C3 5 1 1 0 109.674 -0.875 0.004 -0.001 0.070
C3 C4 #4 H24 1 1 5 0 109.573 -0.976 0.015 -0.008 0.227
H24 C4 #4 C3 5 1 1 0 109.573 -0.976 0.003 -0.001 0.070
C5 C4 #4 H14 1 1 5 0 109.618 -0.931 0.017 -0.009 0.227
H14 C4 #4 C5 5 1 1 0 109.618 -0.931 0.004 -0.001 0.070
C5 C4 #4 H24 1 1 5 0 109.565 -0.984 0.017 -0.009 0.227
H24 C4 #4 C5 5 1 1 0 109.565 -0.984 0.003 -0.001 0.070
H14 C4 #4 H24 5 1 5 0 106.955 -1.881 0.004 -0.002 0.115
H24 C4 #4 H14 5 1 5 0 106.955 -1.881 0.003 -0.002 0.115
C4 C5 #5 C6 1 1 1 0 111.750 2.142 0.017 0.018 0.206
C6 C5 #5 C4 1 1 1 0 111.750 2.142 0.030 0.033 0.206
C4 C5 #5 H15 1 1 5 0 109.035 -1.514 0.017 -0.014 0.227
H15 C5 #5 C4 5 1 1 0 109.035 -1.514 0.004 -0.001 0.070
C4 C5 #5 H25 1 1 5 0 108.850 -1.699 0.017 -0.016 0.227
H25 C5 #5 C4 5 1 1 0 108.850 -1.699 0.005 -0.002 0.070
C6 C5 #5 H15 1 1 5 0 109.935 -0.614 0.030 -0.010 0.227
H15 C5 #5 C6 5 1 1 0 109.935 -0.614 0.004 0.000 0.070
C6 C5 #5 H25 1 1 5 0 110.466 -0.083 0.030 -0.001 0.227
H25 C5 #5 C6 5 1 1 0 110.466 -0.083 0.005 0.000 0.070
H15 C5 #5 H25 5 1 5 0 106.659 -2.177 0.004 -0.003 0.115
H25 C5 #5 H15 5 1 5 0 106.659 -2.177 0.005 -0.003 0.115
C1 C6 #6 C5 1 1 1 0 111.666 2.058 0.070 0.074 0.206
C5 C6 #6 C1 1 1 1 0 111.666 2.058 0.030 0.032 0.206
C1 C6 #6 N1 1 1 8 0 112.999 4.709 0.070 0.113 0.136
N1 C6 #6 C1 8 1 1 0 112.999 4.709 0.042 0.141 0.282
C1 C6 #6 H6 1 1 5 0 108.691 -1.858 0.070 -0.074 0.227
H6 C6 #6 C1 5 1 1 0 108.691 -1.858 0.006 -0.002 0.070
C5 C6 #6 N1 1 1 8 0 107.337 -0.953 0.030 -0.010 0.136
N1 C6 #6 C5 8 1 1 0 107.337 -0.953 0.042 -0.029 0.282
C5 C6 #6 H6 1 1 5 0 108.011 -2.538 0.030 -0.043 0.227
H6 C6 #6 C5 5 1 1 0 108.011 -2.538 0.006 -0.003 0.070
N1 C6 #6 H6 8 1 5 0 107.961 -2.336 0.042 -0.089 0.358
H6 C6 #6 N1 5 1 8 0 107.961 -2.336 0.006 -0.001 0.027
C8 C7 #7 C12 1 1 1 0 111.538 1.930 0.031 0.031 0.206
C12 C7 #7 C8 1 1 1 0 111.538 1.930 0.084 0.084 0.206
C8 C7 #7 N1 1 1 8 0 107.610 -0.680 0.031 -0.007 0.136
N1 C7 #7 C8 8 1 1 0 107.610 -0.680 0.043 -0.021 0.282
C8 C7 #7 H7 1 1 5 0 107.876 -2.673 0.031 -0.047 0.227
H7 C7 #7 C8 5 1 1 0 107.876 -2.673 0.007 -0.003 0.070
C12 C7 #7 N1 1 1 8 0 114.049 5.759 0.084 0.166 0.136
N1 C7 #7 C12 8 1 1 0 114.049 5.759 0.043 0.175 0.282
C12 C7 #7 H7 1 1 5 0 108.280 -2.269 0.084 -0.109 0.227
H7 C7 #7 C12 5 1 1 0 108.280 -2.269 0.007 -0.003 0.070
N1 C7 #7 H7 8 1 5 0 107.242 -3.055 0.043 -0.118 0.358
H7 C7 #7 N1 5 1 8 0 107.242 -3.055 0.007 -0.001 0.027
C7 C8 #8 C9 1 1 1 0 111.858 2.250 0.031 0.036 0.206
C9 C8 #8 C7 1 1 1 0 111.858 2.250 0.017 0.020 0.206
C7 C8 #8 H18 1 1 5 0 110.474 -0.075 0.031 -0.001 0.227
H18 C8 #8 C7 5 1 1 0 110.474 -0.075 0.005 0.000 0.070
C7 C8 #8 H28 1 1 5 0 109.912 -0.637 0.031 -0.011 0.227
H28 C8 #8 C7 5 1 1 0 109.912 -0.637 0.004 0.000 0.070
C9 C8 #8 H18 1 1 5 0 108.949 -1.600 0.017 -0.016 0.227
H18 C8 #8 C9 5 1 1 0 108.949 -1.600 0.005 -0.001 0.070
C9 C8 #8 H28 1 1 5 0 108.879 -1.670 0.017 -0.016 0.227
H28 C8 #8 C9 5 1 1 0 108.879 -1.670 0.004 -0.001 0.070
H18 C8 #8 H28 5 1 5 0 106.614 -2.222 0.005 -0.003 0.115
H28 C8 #8 H18 5 1 5 0 106.614 -2.222 0.004 -0.003 0.115
C8 C9 #9 C10 1 1 1 0 111.734 2.126 0.017 0.019 0.206
C10 C9 #9 C8 1 1 1 0 111.734 2.126 0.016 0.017 0.206
C8 C9 #9 H19 1 1 5 0 109.444 -1.105 0.017 -0.011 0.227
H19 C9 #9 C8 5 1 1 0 109.444 -1.105 0.004 -0.001 0.070
C8 C9 #9 H29 1 1 5 0 109.578 -0.971 0.017 -0.010 0.227
H29 C9 #9 C8 5 1 1 0 109.578 -0.971 0.003 0.000 0.070
C10 C9 #9 H19 1 1 5 0 109.512 -1.037 0.016 -0.009 0.227
H19 C9 #9 C10 5 1 1 0 109.512 -1.037 0.004 -0.001 0.070
C10 C9 #9 H29 1 1 5 0 109.583 -0.966 0.016 -0.009 0.227
H29 C9 #9 C10 5 1 1 0 109.583 -0.966 0.003 0.000 0.070
H19 C9 #9 H29 5 1 5 0 106.868 -1.968 0.004 -0.002 0.115
H29 C9 #9 H19 5 1 5 0 106.868 -1.968 0.003 -0.002 0.115
C9 C10 #10 C11 1 1 1 0 111.473 1.865 0.016 0.015 0.206
C11 C10 #10 C9 1 1 1 0 111.473 1.865 0.020 0.019 0.206
C9 C10 #10 H110 1 1 5 0 109.744 -0.805 0.016 -0.007 0.227
H110 C10 #10 C9 5 1 1 0 109.744 -0.805 0.004 -0.001 0.070
C9 C10 #10 H210 1 1 5 0 109.384 -1.165 0.016 -0.010 0.227
H210 C10 #10 C9 5 1 1 0 109.384 -1.165 0.003 -0.001 0.070
C11 C10 #10 H110 1 1 5 0 109.997 -0.552 0.020 -0.006 0.227
H110 C10 #10 C11 5 1 1 0 109.997 -0.552 0.004 0.000 0.070
C11 C10 #10 H210 1 1 5 0 109.388 -1.161 0.020 -0.013 0.227
H210 C10 #10 C11 5 1 1 0 109.388 -1.161 0.003 -0.001 0.070
H110 C10 #10 H210 5 1 5 0 106.736 -2.100 0.004 -0.002 0.115
H210 C10 #10 H110 5 1 5 0 106.736 -2.100 0.003 -0.002 0.115
C10 C11 #11 C12 1 1 1 0 112.836 3.228 0.020 0.033 0.206
C12 C11 #11 C10 1 1 1 0 112.836 3.228 0.033 0.056 0.206
C10 C11 #11 H111 1 1 5 0 108.701 -1.848 0.020 -0.021 0.227
H111 C11 #11 C10 5 1 1 0 108.701 -1.848 0.005 -0.002 0.070
C10 C11 #11 H211 1 1 5 0 108.395 -2.154 0.020 -0.024 0.227
H211 C11 #11 C10 5 1 1 0 108.395 -2.154 0.004 -0.002 0.070
C12 C11 #11 H111 1 1 5 0 109.368 -1.181 0.033 -0.023 0.227
H111 C11 #11 C12 5 1 1 0 109.368 -1.181 0.005 -0.001 0.070
C12 C11 #11 H211 1 1 5 0 111.107 0.558 0.033 0.011 0.227
H211 C11 #11 C12 5 1 1 0 111.107 0.558 0.004 0.000 0.070
H111 C11 #11 H211 5 1 5 0 106.191 -2.645 0.005 -0.004 0.115
H211 C11 #11 H111 5 1 5 0 106.191 -2.645 0.004 -0.003 0.115
C7 C12 #12 C11 1 1 1 0 109.393 -0.215 0.084 -0.009 0.206
C11 C12 #12 C7 1 1 1 0 109.393 -0.215 0.033 -0.004 0.206
C7 C12 #12 N2 1 1 8 0 107.608 -0.682 0.084 -0.020 0.136
N2 C12 #12 C7 8 1 1 0 107.608 -0.682 0.031 -0.015 0.282
C7 C12 #12 N3 1 1 8 0 110.879 2.589 0.084 0.075 0.136
N3 C12 #12 C7 8 1 1 0 110.879 2.589 0.032 0.058 0.282
C11 C12 #12 N2 1 1 8 0 112.621 4.331 0.033 0.049 0.136
N2 C12 #12 C11 8 1 1 0 112.621 4.331 0.031 0.096 0.282
C11 C12 #12 N3 1 1 8 0 111.970 3.680 0.033 0.042 0.136
N3 C12 #12 C11 8 1 1 0 111.970 3.680 0.032 0.082 0.282
N2 C12 #12 N3 8 1 8 0 104.214 -6.642 0.031 -0.157 0.300
N3 C12 #12 N2 8 1 8 0 104.214 -6.642 0.032 -0.158 0.300
C6 N1 #13 C7 1 8 1 0 108.980 1.962 0.042 0.065 0.312
C7 N1 #13 C6 1 8 1 0 108.980 1.962 0.043 0.066 0.312
C6 N1 #13 H1 1 8 23 0 105.601 -3.461 0.042 -0.114 0.309
H1 N1 #13 C6 23 8 1 0 105.601 -3.461 0.008 -0.009 0.135
C7 N1 #13 H1 1 8 23 0 104.602 -4.460 0.043 -0.148 0.309
H1 N1 #13 C7 23 8 1 0 104.602 -4.460 0.008 -0.012 0.135
C1 N2 #14 C12 1 8 1 0 98.139 -8.879 0.035 -0.246 0.312
C12 N2 #14 C1 1 8 1 0 98.139 -8.879 0.031 -0.218 0.312
C1 N2 #14 O2 1 8 6 0 107.339 4.510 0.035 0.085 0.212
O2 N2 #14 C1 6 8 1 0 107.339 4.510 0.016 0.063 0.354
C12 N2 #14 O2 1 8 6 0 107.008 4.179 0.031 0.070 0.212
O2 N2 #14 C12 6 8 1 0 107.008 4.179 0.016 0.058 0.354
C12 N3 #15 O1 1 8 6 0 103.756 0.927 0.032 0.016 0.212
O1 N3 #15 C12 6 8 1 0 103.756 0.927 0.033 0.027 0.354
C12 N3 #15 H3 1 8 23 0 106.326 -2.736 0.032 -0.067 0.309
H3 N3 #15 C12 23 8 1 0 106.326 -2.736 0.002 -0.002 0.135
O1 N3 #15 H3 6 8 23 0 99.036 -1.474 0.033 -0.051 0.418
H3 N3 #15 O1 23 8 6 0 99.036 -1.474 0.002 0.000 0.020
C1 O1 #16 N3 1 6 8 0 106.040 0.618 0.027 0.012 0.300
N3 O1 #16 C1 8 6 1 0 106.040 0.618 0.033 0.015 0.300
N2 O2 #17 H2 8 6 21 0 101.253 1.844 0.016 0.022 0.304
H2 O2 #17 N2 21 6 8 0 101.253 1.844 0.004 0.001 0.055
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0756
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C6 N1 C7 H1 #36 1 8 1 23 63.344 0.000 0.000
C6 N1 H1 C7 #7 1 8 23 1 -61.337 0.000 0.000
C7 N1 H1 C6 #6 1 8 23 1 60.848 0.000 0.000
C1 N2 C12 O2 #17 1 8 1 6 -63.212 0.000 0.000
C1 N2 O2 C12 #12 1 8 6 1 67.782 0.000 0.000
C12 N2 O2 C1 #1 1 8 6 1 -67.534 0.000 0.000
C12 N3 O1 H3 #37 1 8 6 23 -68.683 0.000 0.000
C12 N3 H3 O1 #16 1 8 23 6 70.542 0.000 0.000
O1 N3 H3 C12 #12 6 8 23 1 -66.382 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 55.233 0.546 0.103 0.681 0.332
C1 C2 #2 C3 #3 H13 1 1 1 5 0 -66.536 -0.076 0.639 -0.630 0.264
C1 C2 #2 C3 #3 H23 1 1 1 5 0 176.575 0.000 0.639 -0.630 0.264
C1 C6 #6 C5 #5 C4 1 1 1 1 0 -53.516 0.532 0.103 0.681 0.332
C1 C6 #6 C5 #5 H15 1 1 1 5 0 -174.730 0.001 0.639 -0.630 0.264
C1 C6 #6 C5 #5 H25 1 1 1 5 0 67.828 -0.089 0.639 -0.630 0.264
C1 C6 #6 N1 #13 C7 1 1 8 1 0 43.713 0.044 -0.439 0.786 0.272
C1 C6 #6 N1 #13 H1 1 1 8 23 0 -68.177 -0.003 -0.428 0.323 0.280
C1 N2 #14 C12 #12 C7 1 8 1 1 0 -72.804 0.462 -0.439 0.786 0.272
C1 N2 #14 C12 #12 C11 1 8 1 1 0 166.556 0.069 -0.439 0.786 0.272
C1 N2 #14 C12 #12 N3 1 8 1 8 5 44.978 0.044 0.000 0.000 0.297
C1 N2 #14 O2 #17 H2 1 8 6 21 0 128.390 -0.670 0.261 -0.330 -0.542
C1 O1 #16 N3 #15 C12 1 6 8 1 5 7.565 0.263 0.000 0.000 0.274
C1 O1 #16 N3 #15 H3 1 6 8 23 0 -101.824 -1.091 0.900 -1.100 -0.500
C2 C1 #1 C6 #6 C5 1 1 1 1 0 51.026 0.513 0.103 0.681 0.332
C2 C1 #1 C6 #6 N1 1 1 1 8 0 172.154 0.037 -1.420 -0.092 1.101
C2 C1 #1 C6 #6 H6 1 1 1 5 0 -68.028 -0.091 0.639 -0.630 0.264
C2 C1 #1 N2 #14 C12 1 1 8 1 0 -162.057 0.120 -0.439 0.786 0.272
C2 C1 #1 N2 #14 O2 1 1 8 6 0 -51.313 -0.211 -0.608 0.339 1.496
C2 C1 #1 O1 #16 N3 1 1 6 8 0 144.078 0.131 0.000 0.000 0.200
C2 C3 #3 C4 #4 C5 1 1 1 1 0 -56.763 0.559 0.103 0.681 0.332
C2 C3 #3 C4 #4 H14 1 1 1 5 0 64.746 -0.055 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H24 1 1 1 5 0 -178.137 0.000 0.639 -0.630 0.264
C3 C2 #2 C1 #1 C6 1 1 1 1 0 -51.927 0.520 0.103 0.681 0.332
C3 C2 #2 C1 #1 N2 1 1 1 8 0 -174.372 0.019 -1.420 -0.092 1.101
C3 C2 #2 C1 #1 O1 1 1 1 6 0 66.396 1.007 -0.688 1.757 0.477
C3 C4 #4 C5 #5 C6 1 1 1 1 0 56.399 0.555 0.103 0.681 0.332
C3 C4 #4 C5 #5 H15 1 1 1 5 0 178.133 0.000 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H25 1 1 1 5 0 -65.876 -0.068 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H12 1 1 1 5 0 -66.822 -0.079 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H22 1 1 1 5 0 177.140 0.000 0.639 -0.630 0.264
C4 C5 #5 C6 #6 N1 1 1 1 8 0 -177.881 0.003 -1.420 -0.092 1.101
C4 C5 #5 C6 #6 H6 1 1 1 5 0 65.940 -0.069 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H13 1 1 1 5 0 65.066 -0.059 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H23 1 1 1 5 0 -178.056 0.000 0.639 -0.630 0.264
C5 C6 #6 C1 #1 N2 1 1 1 8 0 175.768 0.011 -1.420 -0.092 1.101
C5 C6 #6 C1 #1 O1 1 1 1 6 0 -69.422 1.103 -0.688 1.757 0.477
C5 C6 #6 N1 #13 C7 1 1 8 1 0 167.264 0.062 -0.439 0.786 0.272
C5 C6 #6 N1 #13 H1 1 1 8 23 0 55.374 -0.113 -0.428 0.323 0.280
C6 C1 #1 C2 #2 H12 1 1 1 5 0 69.614 -0.106 0.639 -0.630 0.264
C6 C1 #1 C2 #2 H22 1 1 1 5 0 -172.001 0.002 0.639 -0.630 0.264
C6 C1 #1 N2 #14 C12 1 1 8 1 0 74.253 0.485 -0.439 0.786 0.272
C6 C1 #1 N2 #14 O2 1 1 8 6 0 -175.003 0.027 -0.608 0.339 1.496
C6 C1 #1 O1 #16 N3 1 1 6 8 0 -95.066 0.126 0.000 0.000 0.200
C6 C5 #5 C4 #4 H14 1 1 1 5 0 -65.142 -0.060 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H24 1 1 1 5 0 177.778 0.000 0.639 -0.630 0.264
C6 N1 #13 C7 #7 C8 1 8 1 1 0 -168.153 0.054 -0.439 0.786 0.272
C6 N1 #13 C7 #7 C12 1 8 1 1 0 -43.861 0.045 -0.439 0.786 0.272
C6 N1 #13 C7 #7 H7 1 8 1 5 0 76.016 -0.025 0.393 -0.385 0.562
C7 C8 #8 C9 #9 C10 1 1 1 1 0 -55.502 0.548 0.103 0.681 0.332
C7 C8 #8 C9 #9 H19 1 1 1 5 0 65.966 -0.069 0.639 -0.630 0.264
C7 C8 #8 C9 #9 H29 1 1 1 5 0 -177.152 0.000 0.639 -0.630 0.264
C7 C12 #12 C11 #11 C10 1 1 1 1 0 53.945 0.535 0.103 0.681 0.332
C7 C12 #12 C11 #11 H111 1 1 1 5 0 -67.173 -0.083 0.639 -0.630 0.264
C7 C12 #12 C11 #11 H211 1 1 1 5 0 175.922 0.001 0.639 -0.630 0.264
C7 C12 #12 N2 #14 O2 1 1 8 6 0 176.184 0.016 -0.608 0.339 1.496
C7 C12 #12 N3 #15 O1 1 1 8 6 0 81.918 0.426 -0.608 0.339 1.496
C7 C12 #12 N3 #15 H3 1 1 8 23 0 -174.184 0.009 -0.428 0.323 0.280
C7 N1 #13 C6 #6 H6 1 8 1 5 0 -76.523 -0.023 0.393 -0.385 0.562
C8 C7 #7 C12 #12 C11 1 1 1 1 0 -52.787 0.526 0.103 0.681 0.332
C8 C7 #7 C12 #12 N2 1 1 1 8 0 -175.439 0.013 -1.420 -0.092 1.101
C8 C7 #7 C12 #12 N3 1 1 1 8 0 71.185 -0.930 -1.420 -0.092 1.101
C8 C7 #7 N1 #13 H1 1 1 8 23 0 -55.603 -0.111 -0.428 0.323 0.280
C8 C9 #9 C10 #10 C11 1 1 1 1 0 55.727 0.550 0.103 0.681 0.332
C8 C9 #9 C10 #10 H110 1 1 1 5 0 -66.388 -0.074 0.639 -0.630 0.264
C8 C9 #9 C10 #10 H210 1 1 1 5 0 176.829 0.000 0.639 -0.630 0.264
C9 C8 #8 C7 #7 C12 1 1 1 1 0 54.238 0.538 0.103 0.681 0.332
C9 C8 #8 C7 #7 N1 1 1 1 8 0 -179.965 0.000 -1.420 -0.092 1.101
C9 C8 #8 C7 #7 H7 1 1 1 5 0 -64.553 -0.053 0.639 -0.630 0.264
C9 C10 #10 C11 #11 C12 1 1 1 1 0 -56.207 0.554 0.103 0.681 0.332
C9 C10 #10 C11 #11 H111 1 1 1 5 0 65.290 -0.062 0.639 -0.630 0.264
C9 C10 #10 C11 #11 H211 1 1 1 5 0 -179.698 0.000 0.639 -0.630 0.264
C10 C9 #9 C8 #8 H18 1 1 1 5 0 66.923 -0.080 0.639 -0.630 0.264
C10 C9 #9 C8 #8 H28 1 1 1 5 0 -177.171 0.000 0.639 -0.630 0.264
C10 C11 #11 C12 #12 N2 1 1 1 8 0 173.556 0.025 -1.420 -0.092 1.101
C10 C11 #11 C12 #12 N3 1 1 1 8 0 -69.384 -0.975 -1.420 -0.092 1.101
C11 C10 #10 C9 #9 H19 1 1 1 5 0 -65.702 -0.067 0.639 -0.630 0.264
C11 C10 #10 C9 #9 H29 1 1 1 5 0 177.374 0.000 0.639 -0.630 0.264
C11 C12 #12 C7 #7 N1 1 1 1 8 0 -174.947 0.016 -1.420 -0.092 1.101
C11 C12 #12 C7 #7 H7 1 1 1 5 0 65.762 -0.067 0.639 -0.630 0.264
C11 C12 #12 N2 #14 O2 1 1 8 6 0 55.544 -0.225 -0.608 0.339 1.496
C11 C12 #12 N3 #15 O1 1 1 8 6 0 -155.595 0.563 -0.608 0.339 1.496
C11 C12 #12 N3 #15 H3 1 1 8 23 0 -51.697 -0.135 -0.428 0.323 0.280
C12 C7 #7 C8 #8 H18 1 1 1 5 0 -67.312 -0.084 0.639 -0.630 0.264
C12 C7 #7 C8 #8 H28 1 1 1 5 0 175.310 0.001 0.639 -0.630 0.264
C12 C7 #7 N1 #13 H1 1 1 8 23 0 68.690 0.003 -0.428 0.323 0.280
C12 C11 #11 C10 #10 H110 1 1 1 5 0 65.763 -0.067 0.639 -0.630 0.264
C12 C11 #11 C10 #10 H210 1 1 1 5 0 -177.305 0.000 0.639 -0.630 0.264
C12 N2 #14 C1 #1 O1 1 8 1 6 5 -40.680 0.070 0.000 0.000 0.297
C12 N2 #14 O2 #17 H2 1 8 6 21 0 -127.097 -0.682 0.261 -0.330 -0.542
N1 C6 #6 C1 #1 N2 8 1 1 8 0 -63.104 1.429 1.055 0.834 0.000
N1 C6 #6 C1 #1 O1 8 1 1 6 0 51.707 0.014 0.000 0.000 0.300
N1 C6 #6 C5 #5 H15 8 1 1 5 0 60.906 -1.496 -0.744 -1.235 0.337
N1 C6 #6 C5 #5 H25 8 1 1 5 0 -56.536 -1.434 -0.744 -1.235 0.337
N1 C7 #7 C8 #8 H18 8 1 1 5 0 58.485 -1.463 -0.744 -1.235 0.337
N1 C7 #7 C8 #8 H28 8 1 1 5 0 -58.893 -1.469 -0.744 -1.235 0.337
N1 C7 #7 C12 #12 N2 8 1 1 8 0 62.401 1.427 1.055 0.834 0.000
N1 C7 #7 C12 #12 N3 8 1 1 8 0 -50.975 1.363 1.055 0.834 0.000
N2 C1 #1 C2 #2 H12 8 1 1 5 0 -52.830 -1.369 -0.744 -1.235 0.337
N2 C1 #1 C2 #2 H22 8 1 1 5 0 65.554 -1.542 -0.744 -1.235 0.337
N2 C1 #1 C6 #6 H6 8 1 1 5 0 56.714 -1.437 -0.744 -1.235 0.337
N2 C1 #1 O1 #16 N3 8 1 6 8 5 21.178 0.263 0.000 -0.200 0.400
N2 C12 #12 C7 #7 H7 8 1 1 5 0 -56.889 -1.439 -0.744 -1.235 0.337
N2 C12 #12 C11 #11 H111 8 1 1 5 0 52.438 -1.362 -0.744 -1.235 0.337
N2 C12 #12 C11 #11 H211 8 1 1 5 0 -64.467 -1.533 -0.744 -1.235 0.337
N2 C12 #12 N3 #15 O1 8 1 8 6 5 -33.587 0.121 0.000 0.000 0.297
N2 C12 #12 N3 #15 H3 8 1 8 23 0 70.310 -0.230 0.000 -0.300 0.500
N3 C12 #12 C7 #7 H7 8 1 1 5 0 -170.266 -0.019 -0.744 -1.235 0.337
N3 C12 #12 C11 #11 H111 8 1 1 5 0 169.498 -0.022 -0.744 -1.235 0.337
N3 C12 #12 C11 #11 H211 8 1 1 5 0 52.593 -1.365 -0.744 -1.235 0.337
N3 C12 #12 N2 #14 O2 8 1 8 6 0 -66.034 -0.238 0.000 -0.300 0.500
O1 C1 #1 C2 #2 H12 6 1 1 5 0 -172.063 0.029 -0.654 1.072 0.279
O1 C1 #1 C2 #2 H22 6 1 1 5 0 -53.678 0.183 -0.654 1.072 0.279
O1 C1 #1 C6 #6 H6 6 1 1 5 0 171.525 0.033 -0.654 1.072 0.279
O1 C1 #1 N2 #14 O2 6 1 8 6 0 70.064 -0.231 0.000 -0.300 0.500
H12 C2 #2 C3 #3 H13 5 1 1 5 0 171.409 -0.014 0.284 -1.386 0.314
H12 C2 #2 C3 #3 H23 5 1 1 5 0 54.520 -0.688 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H13 5 1 1 5 0 55.371 -0.711 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H23 5 1 1 5 0 -61.518 -0.861 0.284 -1.386 0.314
H13 C3 #3 C4 #4 H14 5 1 1 5 0 -173.425 -0.008 0.284 -1.386 0.314
H13 C3 #3 C4 #4 H24 5 1 1 5 0 -56.308 -0.736 0.284 -1.386 0.314
H23 C3 #3 C4 #4 H14 5 1 1 5 0 -56.547 -0.742 0.284 -1.386 0.314
H23 C3 #3 C4 #4 H24 5 1 1 5 0 60.570 -0.840 0.284 -1.386 0.314
H14 C4 #4 C5 #5 H15 5 1 1 5 0 56.592 -0.743 0.284 -1.386 0.314
H14 C4 #4 C5 #5 H25 5 1 1 5 0 172.583 -0.010 0.284 -1.386 0.314
H24 C4 #4 C5 #5 H15 5 1 1 5 0 -60.489 -0.838 0.284 -1.386 0.314
H24 C4 #4 C5 #5 H25 5 1 1 5 0 55.503 -0.715 0.284 -1.386 0.314
H15 C5 #5 C6 #6 H6 5 1 1 5 0 -55.274 -0.709 0.284 -1.386 0.314
H25 C5 #5 C6 #6 H6 5 1 1 5 0 -172.716 -0.010 0.284 -1.386 0.314
H6 C6 #6 N1 #13 H1 5 1 8 23 0 171.587 0.007 -0.152 -0.440 0.357
H7 C7 #7 C8 #8 H18 5 1 1 5 0 173.897 -0.007 0.284 -1.386 0.314
H7 C7 #7 C8 #8 H28 5 1 1 5 0 56.519 -0.741 0.284 -1.386 0.314
H7 C7 #7 N1 #13 H1 5 1 8 23 0 -171.434 0.007 -0.152 -0.440 0.357
H18 C8 #8 C9 #9 H19 5 1 1 5 0 -171.608 -0.013 0.284 -1.386 0.314
H18 C8 #8 C9 #9 H29 5 1 1 5 0 -54.727 -0.694 0.284 -1.386 0.314
H28 C8 #8 C9 #9 H19 5 1 1 5 0 -55.702 -0.720 0.284 -1.386 0.314
H28 C8 #8 C9 #9 H29 5 1 1 5 0 61.179 -0.853 0.284 -1.386 0.314
H19 C9 #9 C10 #10 H110 5 1 1 5 0 172.182 -0.011 0.284 -1.386 0.314
H19 C9 #9 C10 #10 H210 5 1 1 5 0 55.399 -0.712 0.284 -1.386 0.314
H29 C9 #9 C10 #10 H110 5 1 1 5 0 55.259 -0.708 0.284 -1.386 0.314
H29 C9 #9 C10 #10 H210 5 1 1 5 0 -61.524 -0.861 0.284 -1.386 0.314
H110 C10 #10 C11 #11 H111 5 1 1 5 0 -172.741 -0.010 0.284 -1.386 0.314
H110 C10 #10 C11 #11 H211 5 1 1 5 0 -57.729 -0.772 0.284 -1.386 0.314
H210 C10 #10 C11 #11 H111 5 1 1 5 0 -55.809 -0.723 0.284 -1.386 0.314
H210 C10 #10 C11 #11 H211 5 1 1 5 0 59.203 -0.808 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -21.9500
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
147.268 29.786 76.278 -46.492 118.833 -1.351
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.983 0.925 1.745 -0.820 0.000 3.938 0.068
C5 #5 C2 #2 2.966 1.000 1.850 -0.851 0.000 3.938 0.068
C6 #6 C3 #3 2.971 0.976 1.817 -0.841 0.000 3.938 0.068
C7 #7 C1 #1 2.807 1.964 3.174 -1.210 12.947 3.938 0.068
C7 #7 C2 #2 4.299 -0.055 0.022 -0.076 0.000 3.938 0.068
C7 #7 C5 #5 3.760 -0.062 0.122 -0.183 0.000 3.938 0.068
C8 #8 C1 #1 4.178 -0.060 0.032 -0.092 0.000 3.938 0.068
C8 #8 C6 #6 3.765 -0.062 0.120 -0.182 0.000 3.938 0.068
C10 #10 C7 #7 2.973 0.965 1.802 -0.836 0.000 3.938 0.068
C11 #11 C1 #1 3.672 -0.051 0.163 -0.214 0.000 3.938 0.068
C11 #11 C6 #6 4.316 -0.054 0.021 -0.074 0.000 3.938 0.068
C11 #11 C8 #8 2.961 1.019 1.877 -0.858 0.000 3.938 0.068
C12 #12 C2 #2 3.656 -0.048 0.173 -0.220 0.000 3.938 0.068
C12 #12 C5 #5 4.201 -0.059 0.029 -0.089 0.000 3.938 0.068
C12 #12 C6 #6 2.838 1.726 2.851 -1.126 12.572 3.938 0.068
C12 #12 C9 #9 2.998 0.861 1.654 -0.793 0.000 3.938 0.068
N1 #13 C2 #2 3.900 -0.069 0.092 -0.161 0.000 3.984 0.070
N1 #13 C3 #3 4.321 -0.058 0.024 -0.082 0.000 3.984 0.070
N1 #13 C4 #4 3.816 -0.064 0.121 -0.185 0.000 3.984 0.070
N1 #13 C9 #9 3.822 -0.065 0.118 -0.183 0.000 3.984 0.070
N1 #13 C10 #10 4.344 -0.056 0.023 -0.079 0.000 3.984 0.070
N1 #13 C11 #11 3.910 -0.069 0.089 -0.158 0.000 3.984 0.070
N2 #14 C3 #3 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070
N2 #14 C4 #4 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #14 C5 #5 3.863 -0.067 0.103 -0.171 0.000 3.984 0.070
N2 #14 C8 #8 3.856 -0.067 0.106 -0.173 0.000 3.984 0.070
N2 #14 C9 #9 4.329 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #14 C10 #10 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070
N2 #14 N1 #13 3.015 1.154 2.095 -0.941 46.801 4.028 0.072
N3 #15 C2 #2 3.625 -0.031 0.228 -0.259 0.000 3.984 0.070
N3 #15 C3 #3 4.467 -0.050 0.016 -0.066 0.000 3.984 0.070
N3 #15 C5 #5 4.122 -0.067 0.045 -0.112 0.000 3.984 0.070
N3 #15 C6 #6 3.168 0.460 1.078 -0.618 -15.255 3.984 0.070
N3 #15 C8 #8 3.147 0.514 1.159 -0.645 0.000 3.984 0.070
N3 #15 C9 #9 3.724 -0.053 0.164 -0.217 0.000 3.984 0.070
N3 #15 C10 #10 3.121 0.585 1.266 -0.680 0.000 3.984 0.070
N3 #15 N1 #13 2.975 1.370 2.396 -1.026 54.092 4.028 0.072
O1 #16 C3 #3 3.031 0.371 0.931 -0.560 0.000 3.771 0.068
O1 #16 C4 #4 3.612 -0.063 0.117 -0.180 0.000 3.771 0.068
O1 #16 C5 #5 3.023 0.388 0.958 -0.570 0.000 3.771 0.068
O1 #16 C7 #7 3.076 0.283 0.794 -0.511 -3.873 3.771 0.068
O1 #16 C8 #8 4.045 -0.058 0.027 -0.086 0.000 3.771 0.068
O1 #16 C11 #11 3.699 -0.067 0.087 -0.154 0.000 3.771 0.068
O1 #16 N1 #13 2.847 1.193 2.127 -0.934 13.929 3.827 0.069
O2 #17 C2 #2 2.798 1.213 2.150 -0.937 0.000 3.771 0.068
O2 #17 C3 #3 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068
O2 #17 C6 #6 3.777 -0.068 0.067 -0.134 -5.271 3.771 0.068
O2 #17 C7 #7 3.773 -0.068 0.067 -0.135 -5.276 3.771 0.068
O2 #17 C10 #10 4.280 -0.046 0.013 -0.059 0.000 3.771 0.068
O2 #17 C11 #11 2.829 1.055 1.928 -0.874 0.000 3.771 0.068
O2 #17 N1 #13 4.381 -0.045 0.012 -0.057 20.235 3.827 0.069
O2 #17 N3 #15 2.751 1.805 2.965 -1.161 19.471 3.827 0.069
O2 #17 O1 #16 2.831 0.497 1.169 -0.672 4.668 3.558 0.076
H12 #18 C4 #4 2.811 0.246 0.525 -0.279 0.000 3.599 0.028
H12 #18 C5 #5 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H12 #18 C6 #6 2.881 0.165 0.403 -0.238 0.000 3.599 0.028
H12 #18 N2 #14 2.722 0.494 0.876 -0.382 0.000 3.667 0.028
H12 #18 O1 #16 3.389 -0.035 0.028 -0.062 0.000 3.325 0.035
H12 #18 O2 #17 3.049 -0.020 0.105 -0.124 0.000 3.325 0.035
H22 #19 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H22 #19 C6 #6 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H22 #19 N2 #14 2.830 0.292 0.589 -0.298 0.000 3.667 0.028
H22 #19 N3 #15 3.721 -0.027 0.023 -0.050 0.000 3.667 0.028
H22 #19 O1 #16 2.669 0.198 0.492 -0.294 0.000 3.325 0.035
H22 #19 O2 #17 2.517 0.486 0.915 -0.429 0.000 3.325 0.035
H13 #20 C1 #1 2.846 0.202 0.459 -0.257 0.000 3.599 0.028
H13 #20 C5 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H13 #20 C6 #6 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H13 #20 O1 #16 2.769 0.095 0.327 -0.232 0.000 3.325 0.035
H13 #20 H12 #18 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H13 #20 H22 #19 2.427 0.087 0.247 -0.160 0.000 2.970 0.022
H23 #21 C1 #1 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H23 #21 C5 #5 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H23 #21 H12 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H23 #21 H22 #19 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H14 #22 C1 #1 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H14 #22 C2 #2 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H14 #22 C6 #6 2.816 0.239 0.515 -0.275 0.000 3.599 0.028
H14 #22 H12 #18 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H14 #22 H13 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H14 #22 H23 #21 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H24 #23 C2 #2 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H24 #23 C6 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H24 #23 H13 #20 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H24 #23 H23 #21 2.485 0.052 0.189 -0.137 0.000 2.970 0.022
H15 #24 C1 #1 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H15 #24 C3 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H15 #24 N1 #13 2.687 0.580 0.994 -0.414 0.000 3.667 0.028
H15 #24 H14 #22 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H15 #24 H24 #23 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H25 #25 C1 #1 2.888 0.158 0.392 -0.234 0.000 3.599 0.028
H25 #25 C2 #2 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028
H25 #25 C3 #3 2.795 0.269 0.558 -0.289 0.000 3.599 0.028
H25 #25 N1 #13 2.660 0.656 1.098 -0.442 0.000 3.667 0.028
H25 #25 N3 #15 3.881 -0.025 0.013 -0.038 0.000 3.667 0.028
H25 #25 O1 #16 2.775 0.090 0.318 -0.229 0.000 3.325 0.035
H25 #25 H13 #20 2.630 0.002 0.098 -0.095 0.000 2.970 0.022
H25 #25 H14 #22 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H25 #25 H24 #23 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H6 #26 C2 #2 2.860 0.187 0.436 -0.249 0.000 3.599 0.028
H6 #26 C3 #3 3.387 -0.023 0.060 -0.084 0.000 3.599 0.028
H6 #26 C4 #4 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H6 #26 C7 #7 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H6 #26 C12 #12 3.312 -0.017 0.079 -0.096 0.000 3.599 0.028
H6 #26 N2 #14 2.694 0.561 0.968 -0.407 0.000 3.667 0.028
H6 #26 O1 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H6 #26 H12 #18 2.740 -0.014 0.059 -0.073 0.000 2.970 0.022
H6 #26 H14 #22 2.639 0.001 0.094 -0.093 0.000 2.970 0.022
H6 #26 H15 #24 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H6 #26 H25 #25 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H7 #27 C1 #1 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028
H7 #27 C6 #6 2.774 0.300 0.603 -0.304 0.000 3.599 0.028
H7 #27 C9 #9 2.793 0.271 0.562 -0.291 0.000 3.599 0.028
H7 #27 C10 #10 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H7 #27 C11 #11 2.821 0.234 0.506 -0.273 0.000 3.599 0.028
H7 #27 N2 #14 2.677 0.607 1.031 -0.424 0.000 3.667 0.028
H7 #27 N3 #15 3.455 -0.023 0.059 -0.082 0.000 3.667 0.028
H7 #27 H6 #26 2.684 -0.007 0.076 -0.084 0.000 2.970 0.022
H18 #28 C10 #10 2.813 0.244 0.521 -0.278 0.000 3.599 0.028
H18 #28 C11 #11 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028
H18 #28 C12 #12 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H18 #28 N1 #13 2.682 0.593 1.012 -0.419 0.000 3.667 0.028
H18 #28 N3 #15 2.896 0.205 0.462 -0.257 0.000 3.667 0.028
H18 #28 H7 #27 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H28 #29 C10 #10 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H28 #29 C12 #12 3.541 -0.028 0.034 -0.062 0.000 3.599 0.028
H28 #29 N1 #13 2.677 0.608 1.032 -0.425 0.000 3.667 0.028
H28 #29 H7 #27 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H19 #30 C7 #7 2.824 0.229 0.500 -0.271 0.000 3.599 0.028
H19 #30 C11 #11 2.807 0.252 0.533 -0.281 0.000 3.599 0.028
H19 #30 C12 #12 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028
H19 #30 H7 #27 2.632 0.002 0.096 -0.095 0.000 2.970 0.022
H19 #30 H18 #28 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022
H19 #30 H28 #29 2.445 0.074 0.227 -0.153 0.000 2.970 0.022
H29 #31 C7 #7 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028
H29 #31 C11 #11 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H29 #31 H18 #28 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H29 #31 H28 #29 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H110 #32 C7 #7 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H110 #32 C8 #8 2.819 0.236 0.509 -0.274 0.000 3.599 0.028
H110 #32 C12 #12 2.852 0.196 0.450 -0.254 0.000 3.599 0.028
H110 #32 N3 #15 2.855 0.255 0.536 -0.281 0.000 3.667 0.028
H110 #32 H18 #28 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H110 #32 H19 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H110 #32 H29 #31 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H210 #33 C8 #8 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H210 #33 C12 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028
H210 #33 H19 #30 2.450 0.071 0.222 -0.151 0.000 2.970 0.022
H210 #33 H29 #31 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H111 #34 C7 #7 2.837 0.213 0.476 -0.263 0.000 3.599 0.028
H111 #34 C8 #8 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H111 #34 C9 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H111 #34 N2 #14 2.711 0.520 0.912 -0.392 0.000 3.667 0.028
H111 #34 N3 #15 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028
H111 #34 O2 #17 3.101 -0.026 0.085 -0.111 0.000 3.325 0.035
H111 #34 H7 #27 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022
H111 #34 H19 #30 2.631 0.002 0.097 -0.095 0.000 2.970 0.022
H111 #34 H110 #32 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H111 #34 H210 #33 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H211 #35 C7 #7 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H211 #35 C9 #9 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H211 #35 N2 #14 2.828 0.294 0.593 -0.299 0.000 3.667 0.028
H211 #35 N3 #15 2.727 0.483 0.860 -0.377 0.000 3.667 0.028
H211 #35 O2 #17 2.543 0.422 0.823 -0.401 0.000 3.325 0.035
H211 #35 H110 #32 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
H211 #35 H210 #33 2.462 0.064 0.211 -0.146 0.000 2.970 0.022
H1 #36 C1 #1 2.777 0.056 0.249 -0.194 17.443 3.276 0.033
H1 #36 C5 #5 2.539 0.326 0.671 -0.345 0.000 3.276 0.033
H1 #36 C8 #8 2.532 0.339 0.690 -0.351 0.000 3.276 0.033
H1 #36 C12 #12 2.796 0.045 0.230 -0.185 17.010 3.276 0.033
H1 #36 N3 #15 2.658 -0.017 0.017 -0.034 -32.225 2.657 0.017
H1 #36 O1 #16 2.527 -0.018 0.014 -0.032 -8.349 2.469 0.019
H1 #36 H15 #24 2.898 -0.020 0.013 -0.033 0.000 2.792 0.021
H1 #36 H25 #25 2.307 0.068 0.214 -0.146 0.000 2.792 0.021
H1 #36 H6 #26 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
H1 #36 H7 #27 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021
H1 #36 H18 #28 2.319 0.060 0.201 -0.141 0.000 2.792 0.021
H1 #36 H28 #29 2.872 -0.020 0.015 -0.035 0.000 2.792 0.021
H3 #37 C1 #1 2.773 0.058 0.254 -0.195 17.468 3.276 0.033
H3 #37 C7 #7 3.397 -0.031 0.021 -0.052 7.024 3.276 0.033
H3 #37 C10 #10 3.350 -0.032 0.025 -0.057 0.000 3.276 0.033
H3 #37 C11 #11 2.602 0.221 0.516 -0.294 0.000 3.276 0.033
H3 #37 N2 #14 2.575 -0.016 0.025 -0.041 -21.863 2.657 0.017
H3 #37 O2 #17 2.395 -0.018 0.028 -0.046 -14.667 2.469 0.019
H3 #37 H211 #35 2.387 0.027 0.144 -0.117 0.000 2.792 0.021
H2 #38 C1 #1 3.004 -0.018 0.098 -0.116 17.941 3.276 0.033
H2 #38 C2 #2 3.205 -0.033 0.044 -0.076 0.000 3.276 0.033
H2 #38 C11 #11 3.197 -0.032 0.045 -0.077 0.000 3.276 0.033
H2 #38 C12 #12 2.988 -0.016 0.104 -0.120 17.705 3.276 0.033
H2 #38 H22 #19 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021
H2 #38 H211 #35 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIKYUR
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7
C1 #5 20 C2 #6 3 C3 #7 20 C4 #8 2
C5 #9 2 C6 #10 1 C7 #11 20 C8 #12 3
H3 #13 5 H5 #14 5 H61 #15 5 H62 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR
C1 #5 CR4R C2 #6 C=OR C3 #7 CR4R C4 #8 C=C
C5 #9 C=C C6 #10 CR C7 #11 CR4R C8 #12 C=OR
H3 #13 HC H5 #14 HC H61 #15 HC H62 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.633 C2 #6 0.464 C3 #7 0.169 C4 #8 -0.102
C5 #9 -0.288 C6 #10 0.138 C7 #11 0.000 C8 #12 0.496
H3 #13 0.000 H5 #14 0.150 H61 #15 0.000 H62 #16 0.000
H7 #17 0.000 H8 #18 0.060
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H3 #13 0.000 H5 #14 0.000 H61 #15 0.000 H62 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 37.45468
Bond Stretching 2.96093
Angle Bending 11.60579
Out-of-Plane Bending 0.01458
Stretch-Bend -2.90070
Bond Torsion
Rotatable Bonds -0.74515
Ring Bonds 2.90478
Total Torsion 2.15963
Nonbonded
vdW Repulsion 20.13278
vdW Attraction -15.39520
Net vdW 4.73758
Electrostatic 18.87688
RMS gradient = 2.46E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #5 12 20 0 1.797 1.751 0.046 0.394 2.859
CL2 #2 C1 #5 12 20 0 1.811 1.751 0.060 0.654 2.859
O1 #3 C2 #6 7 3 0 1.215 1.222 -0.007 0.048 12.950
O2 #4 C8 #12 7 3 0 1.224 1.222 0.002 0.003 12.950
C1 #5 C2 #6 20 3 0 1.574 1.530 0.044 0.429 3.298
C1 #5 C7 #11 20 20 0 1.573 1.526 0.047 0.533 3.663
C2 #6 C3 #7 3 20 0 1.546 1.530 0.016 0.057 3.298
C3 #7 C4 #8 20 2 0 1.470 1.465 0.005 0.007 4.593
C3 #7 C7 #11 20 20 0 1.560 1.526 0.034 0.281 3.663
C3 #7 H3 #13 20 5 0 1.093 1.093 0.000 0.000 4.852
C4 #8 C5 #9 2 2 0 1.337 1.333 0.004 0.012 9.505
C4 #8 C8 #12 2 3 1 1.470 1.468 0.002 0.001 4.565
C5 #9 C6 #10 2 1 0 1.499 1.482 0.017 0.097 4.539
C5 #9 H5 #14 2 5 0 1.084 1.083 0.001 0.000 5.170
C6 #10 C7 #11 1 20 0 1.541 1.504 0.037 0.432 4.650
C6 #10 H61 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766
C6 #10 H62 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #11 H7 #17 20 5 0 1.098 1.093 0.005 0.010 4.852
C8 #12 H8 #18 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 2.9609
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 C1 #5 CL2 12 20 12 0 110.905 117.603 -6.698 1.050 1.020
CL1 C1 #5 C2 12 20 3 0 113.384 114.891 -1.507 0.049 0.969
CL1 C1 #5 C7 12 20 20 0 117.709 118.108 -0.399 0.003 0.866
CL2 C1 #5 C2 12 20 3 0 111.264 114.891 -3.627 0.287 0.969
CL2 C1 #5 C7 12 20 20 0 115.028 118.108 -3.080 0.184 0.866
C2 C1 #5 C7 3 20 20 4 86.358 88.961 -2.603 0.230 1.524
O1 C2 #6 C1 7 3 20 0 135.002 129.492 5.510 0.456 0.713
O1 C2 #6 C3 7 3 20 0 133.506 129.492 4.014 0.245 0.713
C1 C2 #6 C3 20 3 20 4 91.490 94.800 -3.310 0.367 1.495
C2 C3 #7 C4 3 20 2 0 113.232 111.060 2.172 0.100 0.982
C2 C3 #7 C7 3 20 20 4 87.821 88.961 -1.140 0.044 1.524
C2 C3 #7 H3 3 20 5 0 114.333 112.989 1.344 0.024 0.624
C4 C3 #7 C7 2 20 20 0 106.474 114.138 -7.664 1.263 0.931
C4 C3 #7 H3 2 20 5 0 116.032 113.035 2.997 0.115 0.596
C7 C3 #7 H3 20 20 5 0 115.478 113.940 1.538 0.029 0.564
C3 C4 #8 C5 20 2 2 0 111.094 117.784 -6.690 0.956 0.931
C3 C4 #8 C8 20 2 3 1 123.694 119.265 4.429 0.363 0.870
C5 C4 #8 C8 2 2 3 1 125.206 111.297 13.909 2.087 0.545
C4 C5 #9 C6 2 2 1 0 113.067 122.141 -9.074 1.290 0.672
C4 C5 #9 H5 2 2 5 0 124.795 121.004 3.791 0.164 0.535
C6 C5 #9 H5 1 2 5 0 122.129 120.108 2.021 0.039 0.446
C5 C6 #10 C7 2 1 20 0 104.646 107.448 -2.802 0.185 1.053
C5 C6 #10 H61 2 1 5 0 110.669 110.292 0.377 0.002 0.632
C5 C6 #10 H62 2 1 5 0 109.587 110.292 -0.705 0.007 0.632
C7 C6 #10 H61 20 1 5 0 113.211 111.000 2.211 0.075 0.706
C7 C6 #10 H62 20 1 5 0 110.396 111.000 -0.604 0.006 0.706
H61 C6 #10 H62 5 1 5 0 108.281 108.836 -0.555 0.003 0.516
C1 C7 #11 C3 20 20 20 4 91.016 90.294 0.722 0.013 1.149
C1 C7 #11 C6 20 20 1 0 122.481 113.313 9.168 0.866 0.502
C1 C7 #11 H7 20 20 5 0 113.257 113.940 -0.683 0.006 0.564
C3 C7 #11 C6 20 20 1 0 104.605 113.313 -8.708 0.885 0.502
C3 C7 #11 H7 20 20 5 0 113.707 113.940 -0.233 0.001 0.564
C6 C7 #11 H7 1 20 5 0 109.912 114.057 -4.145 0.162 0.417
O2 C8 #12 C4 7 3 2 1 121.504 122.623 -1.119 0.026 0.936
O2 C8 #12 H8 7 3 5 0 122.422 123.439 -1.017 0.015 0.670
C4 C8 #12 H8 2 3 5 1 116.059 115.350 0.709 0.010 0.901
TOTAL ANGLE STRAIN ENERGY = 11.6058
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 C1 #5 CL2 12 20 12 0 110.905 -6.698 0.046 -0.385 0.500
CL2 C1 #5 CL1 12 20 12 0 110.905 -6.698 0.060 -0.503 0.500
CL1 C1 #5 C2 12 20 3 0 113.384 -1.507 0.046 -0.087 0.500
C2 C1 #5 CL1 3 20 12 0 113.384 -1.507 0.044 -0.050 0.300
CL1 C1 #5 C7 12 20 20 0 117.709 -0.399 0.046 -0.014 0.310
CL2 C1 #5 C2 12 20 3 0 111.264 -3.627 0.060 -0.273 0.500
C2 C1 #5 CL2 3 20 12 0 111.264 -3.627 0.044 -0.121 0.300
CL2 C1 #5 C7 12 20 20 0 115.028 -3.080 0.060 -0.143 0.310
C2 C1 #5 C7 3 20 20 4 86.358 -2.603 0.044 -0.176 0.607
C7 C1 #5 C2 20 20 3 4 86.358 -2.603 0.047 -0.135 0.437
O1 C2 #6 C1 7 3 20 0 135.002 5.510 -0.007 -0.085 0.865
C1 C2 #6 O1 20 3 7 0 135.002 5.510 0.044 -0.111 -0.181
O1 C2 #6 C3 7 3 20 0 133.506 4.014 -0.007 -0.062 0.865
C3 C2 #6 O1 20 3 7 0 133.506 4.014 0.016 -0.029 -0.181
C1 C2 #6 C3 20 3 20 4 91.490 -3.310 0.044 -0.198 0.536
C3 C2 #6 C1 20 3 20 4 91.490 -3.310 0.016 -0.070 0.536
C2 C3 #7 C4 3 20 2 0 113.232 2.172 0.016 0.026 0.300
C4 C3 #7 C2 2 20 3 0 113.232 2.172 0.005 0.007 0.300
C2 C3 #7 C7 3 20 20 4 87.821 -1.140 0.016 -0.027 0.607
C7 C3 #7 C2 20 20 3 4 87.821 -1.140 0.034 -0.042 0.437
C2 C3 #7 H3 3 20 5 0 114.333 1.344 0.016 -0.003 -0.049
H3 C3 #7 C2 5 20 3 0 114.333 1.344 0.000 0.000 0.171
C4 C3 #7 C7 2 20 20 0 106.474 -7.664 0.005 -0.026 0.300
C7 C3 #7 C4 20 20 2 0 106.474 -7.664 0.034 -0.195 0.300
C4 C3 #7 H3 2 20 5 0 116.032 2.997 0.005 0.010 0.300
H3 C3 #7 C4 5 20 2 0 116.032 2.997 0.000 0.000 0.100
C7 C3 #7 H3 20 20 5 0 115.478 1.538 0.034 0.010 0.079
H3 C3 #7 C7 5 20 20 0 115.478 1.538 0.000 0.000 0.101
C3 C4 #8 C5 20 2 2 0 111.094 -6.690 0.005 -0.023 0.300
C5 C4 #8 C3 2 2 20 0 111.094 -6.690 0.004 -0.021 0.300
C3 C4 #8 C8 20 2 3 1 123.694 4.429 0.005 0.015 0.300
C8 C4 #8 C3 3 2 20 1 123.694 4.429 0.002 0.007 0.300
C5 C4 #8 C8 2 2 3 2 125.206 13.909 0.004 0.023 0.155
C8 C4 #8 C5 3 2 2 2 125.206 13.909 0.002 0.008 0.112
C4 C5 #9 C6 2 2 1 0 113.067 -9.074 0.004 -0.020 0.207
C6 C5 #9 C4 1 2 2 0 113.067 -9.074 0.017 -0.081 0.203
C4 C5 #9 H5 2 2 5 0 124.795 3.791 0.004 0.008 0.207
H5 C5 #9 C4 5 2 2 0 124.795 3.791 0.001 0.001 0.157
C6 C5 #9 H5 1 2 5 0 122.129 2.021 0.017 0.019 0.215
H5 C5 #9 C6 5 2 1 0 122.129 2.021 0.001 0.000 0.128
C5 C6 #10 C7 2 1 20 0 104.646 -2.802 0.017 -0.037 0.300
C7 C6 #10 C5 20 1 2 0 104.646 -2.802 0.037 -0.079 0.300
C5 C6 #10 H61 2 1 5 0 110.669 0.377 0.017 0.004 0.234
H61 C6 #10 C5 5 1 2 0 110.669 0.377 -0.001 0.000 0.088
C5 C6 #10 H62 2 1 5 0 109.587 -0.705 0.017 -0.007 0.234
H62 C6 #10 C5 5 1 2 0 109.587 -0.705 0.002 0.000 0.088
C7 C6 #10 H61 20 1 5 0 113.211 2.211 0.037 0.068 0.327
H61 C6 #10 C7 5 1 20 0 113.211 2.211 -0.001 0.000 0.069
C7 C6 #10 H62 20 1 5 0 110.396 -0.604 0.037 -0.019 0.327
H62 C6 #10 C7 5 1 20 0 110.396 -0.604 0.002 0.000 0.069
H61 C6 #10 H62 5 1 5 0 108.281 -0.555 -0.001 0.000 0.115
H62 C6 #10 H61 5 1 5 0 108.281 -0.555 0.002 0.000 0.115
C1 C7 #11 C3 20 20 20 4 91.016 0.722 0.047 0.024 0.283
C3 C7 #11 C1 20 20 20 4 91.016 0.722 0.034 0.017 0.283
C1 C7 #11 C6 20 20 1 0 122.481 9.168 0.047 0.004 0.004
C6 C7 #11 C1 1 20 20 0 122.481 9.168 0.037 0.154 0.179
C1 C7 #11 H7 20 20 5 0 113.257 -0.683 0.047 -0.006 0.079
H7 C7 #11 C1 5 20 20 0 113.257 -0.683 0.005 -0.001 0.101
C3 C7 #11 C6 20 20 1 0 104.605 -8.708 0.034 -0.003 0.004
C6 C7 #11 C3 1 20 20 0 104.605 -8.708 0.037 -0.146 0.179
C3 C7 #11 H7 20 20 5 0 113.707 -0.233 0.034 -0.002 0.079
H7 C7 #11 C3 5 20 20 0 113.707 -0.233 0.005 0.000 0.101
C6 C7 #11 H7 1 20 5 0 109.912 -4.145 0.037 -0.113 0.290
H7 C7 #11 C6 5 20 1 0 109.912 -4.145 0.005 -0.006 0.098
O2 C8 #12 C4 7 3 2 1 121.504 -1.119 0.002 -0.004 0.794
C4 C8 #12 O2 2 3 7 1 121.504 -1.119 0.002 -0.001 0.214
O2 C8 #12 H8 7 3 5 0 122.422 -1.017 0.002 -0.004 0.805
H8 C8 #12 O2 5 3 7 0 122.422 -1.017 0.001 0.000 0.032
C4 C8 #12 H8 2 3 5 1 116.059 0.709 0.002 0.002 0.407
H8 C8 #12 C4 5 3 2 1 116.059 0.709 0.001 0.000 0.159
TOTAL STRETCH-BEND STRAIN ENERGY = -2.9007
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C1 C3 #7 7 3 20 20 0.444 0.001 0.151
O1 C2 C3 C1 #5 7 3 20 20 -0.433 0.001 0.151
C1 C2 C3 O1 #3 20 3 20 7 0.314 0.000 0.151
C3 C4 C5 C8 #12 20 2 2 3 -0.671 0.000 0.026
C3 C4 C8 C5 #9 20 2 3 2 0.752 0.000 0.026
C5 C4 C8 C3 #7 2 2 3 20 -0.766 0.000 0.026
C4 C5 C6 H5 #14 2 2 1 5 -0.901 0.000 0.013
C4 C5 H5 C6 #10 2 2 5 1 1.009 0.000 0.013
C6 C5 H5 C4 #8 1 2 5 2 -0.979 0.000 0.013
O2 C8 C4 H8 #18 7 3 2 5 -1.248 0.004 0.113
O2 C8 H8 C4 #8 7 3 5 2 1.261 0.004 0.113
C4 C8 H8 O2 #4 2 3 5 7 -1.185 0.003 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0146
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #5 C2 #6 O1 12 20 3 7 0 -47.166 0.259 0.000 0.400 0.400
CL1 C1 #5 C2 #6 C3 12 20 3 20 0 132.390 -0.270 0.000 0.000 -0.300
CL1 C1 #5 C7 #11 C3 12 20 20 20 0 -128.139 0.315 0.077 0.202 0.183
CL1 C1 #5 C7 #11 C6 12 20 20 1 0 -20.064 0.150 0.000 0.000 0.200
CL1 C1 #5 C7 #11 H7 12 20 20 5 0 115.418 0.193 -0.072 -0.269 0.439
CL2 C1 #5 C2 #6 O1 12 20 3 7 0 78.667 0.473 0.000 0.400 0.400
CL2 C1 #5 C2 #6 C3 12 20 3 20 0 -101.777 -0.237 0.000 0.000 -0.300
CL2 C1 #5 C7 #11 C3 12 20 20 20 0 98.229 0.361 0.077 0.202 0.183
CL2 C1 #5 C7 #11 C6 12 20 20 1 0 -153.697 0.081 0.000 0.000 0.200
CL2 C1 #5 C7 #11 H7 12 20 20 5 0 -18.214 0.250 -0.072 -0.269 0.439
O1 C2 #6 C1 #5 C7 7 3 20 20 0 -165.857 0.000 0.000 0.000 0.000
O1 C2 #6 C3 #7 C4 7 3 20 2 0 58.760 0.293 0.000 0.400 0.400
O1 C2 #6 C3 #7 C7 7 3 20 20 0 165.768 0.000 0.000 0.000 0.000
O1 C2 #6 C3 #7 H3 7 3 20 5 0 -77.152 -0.025 0.000 0.000 -0.131
O2 C8 #12 C4 #8 C3 7 3 2 20 1 -6.889 0.036 0.000 2.500 0.000
O2 C8 #12 C4 #8 C5 7 3 2 2 1 172.191 0.038 0.362 1.978 0.000
C1 C2 #6 C3 #7 C4 20 3 20 2 0 -120.807 -0.300 0.000 0.000 -0.300
C1 C2 #6 C3 #7 C7 20 3 20 20 4 -13.799 -0.263 0.000 0.000 -0.300
C1 C2 #6 C3 #7 H3 20 3 20 5 0 103.281 0.070 0.000 0.000 0.085
C1 C7 #11 C3 #7 C2 20 20 20 3 4 13.809 0.000 0.000 0.000 0.000
C1 C7 #11 C3 #7 C4 20 20 20 2 0 127.412 0.193 0.000 0.000 0.200
C1 C7 #11 C3 #7 H3 20 20 20 5 0 -102.207 0.223 -0.057 0.000 0.307
C1 C7 #11 C6 #10 C5 20 20 1 2 0 -103.688 0.290 0.000 0.000 0.350
C1 C7 #11 C6 #10 H61 20 20 1 5 0 16.911 0.295 0.000 0.000 0.361
C1 C7 #11 C6 #10 H62 20 20 1 5 0 138.484 0.283 0.000 0.000 0.361
C2 C1 #5 C7 #11 C3 3 20 20 20 4 -13.570 0.000 0.000 0.000 0.000
C2 C1 #5 C7 #11 C6 3 20 20 1 0 94.505 0.123 0.000 0.000 0.200
C2 C1 #5 C7 #11 H7 3 20 20 5 0 -130.013 0.077 0.000 0.000 0.083
C2 C3 #7 C4 #8 C5 3 20 2 2 0 92.122 0.000 0.000 0.000 0.000
C2 C3 #7 C4 #8 C8 3 20 2 3 2 -88.684 0.000 0.000 0.000 0.000
C2 C3 #7 C7 #11 C6 3 20 20 1 0 -110.224 0.187 0.000 0.000 0.200
C2 C3 #7 C7 #11 H7 3 20 20 5 0 129.855 0.078 0.000 0.000 0.083
C3 C2 #6 C1 #5 C7 20 3 20 20 4 13.698 -0.263 0.000 0.000 -0.300
C3 C4 #8 C5 #9 C6 20 2 2 1 5 0.810 0.002 0.000 12.000 0.000
C3 C4 #8 C5 #9 H5 20 2 2 5 0 179.713 0.000 0.000 12.000 0.000
C3 C4 #8 C8 #12 H8 20 2 3 5 1 174.501 0.023 0.000 2.500 0.000
C3 C7 #11 C6 #10 C5 20 20 1 2 5 -2.874 0.348 0.000 0.000 0.350
C3 C7 #11 C6 #10 H61 20 20 1 5 0 117.724 0.360 0.000 0.000 0.361
C3 C7 #11 C6 #10 H62 20 20 1 5 0 -120.703 0.361 0.000 0.000 0.361
C4 C3 #7 C7 #11 C6 2 20 20 1 5 3.379 0.234 0.000 0.000 0.236
C4 C3 #7 C7 #11 H7 2 20 20 5 0 -116.542 0.198 0.000 0.000 0.200
C4 C5 #9 C6 #10 C7 2 2 1 20 5 1.432 -0.649 0.000 0.000 -0.650
C4 C5 #9 C6 #10 H61 2 2 1 5 0 -120.842 -0.715 0.501 -0.410 -0.535
C4 C5 #9 C6 #10 H62 2 2 1 5 0 119.812 -0.718 0.501 -0.410 -0.535
C5 C4 #8 C3 #7 C7 2 2 20 20 0 -2.685 0.000 0.000 0.000 0.000
C5 C4 #8 C3 #7 H3 2 2 20 5 0 -132.750 0.000 0.000 0.000 0.000
C5 C4 #8 C8 #12 H8 2 2 3 5 1 -6.419 -0.842 -0.295 2.024 -0.590
C5 C6 #10 C7 #11 H7 2 1 20 5 0 119.557 0.350 0.000 0.000 0.350
C6 C5 #9 C4 #8 C8 1 2 2 3 0 -178.370 0.010 0.000 12.000 0.000
C6 C7 #11 C3 #7 H3 1 20 20 5 0 133.760 0.356 0.067 0.081 0.347
C7 C3 #7 C4 #8 C8 20 20 2 3 2 176.509 0.000 0.000 0.000 0.000
C7 C6 #10 C5 #9 H5 20 1 2 5 0 -177.505 0.000 0.000 0.000 0.000
C8 C4 #8 C3 #7 H3 3 2 20 5 2 46.444 0.000 0.000 0.000 0.000
C8 C4 #8 C5 #9 H5 3 2 2 5 0 0.533 0.001 0.000 12.000 0.000
H3 C3 #7 C7 #11 H7 5 20 20 5 0 13.839 0.371 0.000 0.000 0.424
H5 C5 #9 C6 #10 H61 5 2 1 5 0 60.222 -0.563 -0.523 -0.228 0.208
H5 C5 #9 C6 #10 H62 5 2 1 5 0 -59.125 -0.564 -0.523 -0.228 0.208
H61 C6 #10 C7 #11 H7 5 1 20 5 0 -119.845 0.344 0.000 0.000 0.344
H62 C6 #10 C7 #11 H7 5 1 20 5 0 1.728 0.343 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 2.1596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
22.869 4.738 20.133 -15.395 18.877 -0.745
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 CL1 #1 3.381 0.037 0.630 -0.593 11.998 3.845 0.128
O1 #3 CL2 #2 3.545 -0.080 0.356 -0.436 11.452 3.845 0.128
O2 #4 O1 #3 3.705 -0.068 0.036 -0.104 28.731 3.493 0.076
C2 #6 O2 #4 3.656 -0.063 0.099 -0.162 -23.699 3.776 0.066
C3 #7 CL1 #1 3.737 -0.098 0.338 -0.436 -3.224 4.017 0.136
C3 #7 CL2 #2 3.385 0.271 1.098 -0.827 -3.553 4.017 0.136
C3 #7 O2 #4 2.933 0.563 1.214 -0.651 -8.042 3.747 0.067
C4 #8 CL1 #1 4.424 -0.119 0.058 -0.177 2.187 4.142 0.136
C4 #8 CL2 #2 4.773 -0.086 0.021 -0.107 2.029 4.142 0.136
C4 #8 O1 #3 3.184 0.270 0.736 -0.467 4.460 3.916 0.061
C4 #8 C1 #5 3.342 0.248 0.731 -0.482 -4.722 4.075 0.067
C5 #9 CL1 #1 4.211 -0.134 0.110 -0.245 6.513 4.142 0.136
C5 #9 O1 #3 3.992 -0.060 0.047 -0.107 13.495 3.916 0.061
C5 #9 O2 #4 3.583 -0.032 0.185 -0.217 11.261 3.916 0.061
C5 #9 C1 #5 3.525 0.055 0.397 -0.342 -12.710 4.075 0.067
C5 #9 C2 #6 3.203 0.573 1.231 -0.658 -10.237 4.095 0.067
C6 #10 CL1 #1 3.288 0.529 1.528 -0.999 -2.991 4.017 0.136
C6 #10 CL2 #2 4.270 -0.120 0.062 -0.182 -2.310 4.017 0.136
C6 #10 O1 #3 4.162 -0.050 0.017 -0.067 -6.210 3.747 0.067
C6 #10 C2 #6 3.126 0.505 1.134 -0.629 5.028 3.961 0.068
C7 #11 O1 #3 3.356 -0.011 0.262 -0.273 0.000 3.747 0.067
C8 #12 O1 #3 3.683 -0.064 0.090 -0.154 -25.126 3.776 0.066
C8 #12 C2 #6 3.437 0.063 0.417 -0.354 16.424 3.984 0.068
C8 #12 C6 #10 3.787 -0.062 0.120 -0.182 4.445 3.961 0.068
C8 #12 C7 #11 3.850 -0.066 0.097 -0.163 0.000 3.961 0.068
H3 #13 CL2 #2 3.496 -0.043 0.112 -0.156 0.000 3.713 0.053
H3 #13 O1 #3 3.066 -0.028 0.085 -0.112 0.000 3.280 0.036
H3 #13 O2 #4 2.859 0.020 0.197 -0.177 0.000 3.280 0.036
H3 #13 C1 #5 2.888 0.158 0.393 -0.234 0.000 3.599 0.028
H3 #13 C5 #9 3.177 0.057 0.213 -0.156 0.000 3.793 0.025
H3 #13 C6 #10 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H3 #13 C8 #12 2.907 0.163 0.396 -0.233 0.000 3.633 0.027
H5 #14 C3 #7 3.359 -0.021 0.067 -0.088 1.852 3.599 0.028
H5 #14 C7 #11 3.447 -0.026 0.049 -0.074 0.000 3.599 0.028
H5 #14 C8 #12 2.820 0.264 0.548 -0.283 6.450 3.633 0.027
H61 #15 CL1 #1 2.756 0.936 1.659 -0.723 0.000 3.713 0.053
H61 #15 C1 #5 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H61 #15 C2 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027
H61 #15 C3 #7 3.207 -0.001 0.117 -0.119 0.000 3.599 0.028
H61 #15 C4 #8 3.106 0.095 0.274 -0.180 0.000 3.793 0.025
H61 #15 H5 #14 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022
H62 #16 CL1 #1 4.102 -0.040 0.014 -0.055 0.000 3.713 0.053
H62 #16 C1 #5 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
H62 #16 C3 #7 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028
H62 #16 C4 #8 3.091 0.104 0.290 -0.186 0.000 3.793 0.025
H62 #16 H5 #14 2.627 0.003 0.099 -0.096 0.000 2.970 0.022
H7 #17 CL1 #1 3.606 -0.051 0.076 -0.127 0.000 3.713 0.053
H7 #17 CL2 #2 2.873 0.531 1.085 -0.554 0.000 3.713 0.053
H7 #17 C2 #6 3.027 0.073 0.253 -0.180 0.000 3.633 0.027
H7 #17 C4 #8 3.180 0.056 0.211 -0.155 0.000 3.793 0.025
H7 #17 C5 #9 3.149 0.071 0.236 -0.165 0.000 3.793 0.025
H7 #17 H3 #13 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H7 #17 H61 #15 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022
H7 #17 H62 #16 2.297 0.219 0.447 -0.228 0.000 2.970 0.022
H8 #18 C3 #7 3.544 -0.028 0.034 -0.062 0.703 3.599 0.028
H8 #18 C5 #9 2.730 0.637 1.049 -0.412 -1.549 3.793 0.025
H8 #18 H5 #14 2.612 0.006 0.106 -0.099 1.123 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DILCOQ
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 30
C4 #5 20 O4 #6 6 C5 #7 3 O5 #8 7
C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1
C10 #13 2 C11 #14 1 C12 #15 1 H1 #16 28
H4 #17 5 H71 #18 5 H72 #19 5 H73 #20 5
H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5
H92 #25 5 H93 #26 5 H111 #27 5 H112 #28 5
H113 #29 5 H121 #30 5 H122 #31 5 H123 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CE4R
C4 #5 CR4R O4 #6 OC=O C5 #7 COO O5 #8 O=CO
C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR
C10 #13 C=C C11 #14 CR C12 #15 CR H1 #16 HNCO
H4 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC
H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC
H92 #25 HC H93 #26 HC H111 #27 HC H112 #28 HC
H113 #29 HC H121 #30 HC H122 #31 HC H123 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.655 C2 #2 0.701 O2 #3 -0.570 C3 #4 -0.240
C4 #5 0.621 O4 #6 -0.408 C5 #7 0.659 O5 #8 -0.570
C6 #9 0.061 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 -0.245 C11 #14 0.138 C12 #15 0.138 H1 #16 0.370
H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000
H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000
H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000
C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 O5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000
H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000
H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000
H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -52.82481
Bond Stretching 1.92290
Angle Bending 4.84539
Out-of-Plane Bending -2.77555
Stretch-Bend -0.13550
Bond Torsion
Rotatable Bonds -3.01380
Ring Bonds 5.20883
Total Torsion 2.19503
Nonbonded
vdW Repulsion 42.44321
vdW Attraction -26.87788
Net vdW 15.56533
Electrostatic -74.44241
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.354 1.369 -0.015 0.097 5.829
N1 #1 C4 #5 10 20 0 1.457 1.456 0.001 0.000 4.240
N1 #1 H1 #16 10 28 0 1.008 1.015 -0.007 0.023 6.663
C2 #2 O2 #3 3 7 0 1.210 1.222 -0.012 0.132 12.950
C2 #2 C3 #4 3 30 1 1.454 1.471 -0.017 0.094 4.481
C3 #4 C4 #5 30 20 0 1.515 1.507 0.008 0.017 3.977
C3 #4 C10 #13 30 2 0 1.344 1.331 0.013 0.101 8.166
C4 #5 O4 #6 20 6 0 1.433 1.433 0.000 0.000 5.623
C4 #5 H4 #17 20 5 0 1.098 1.093 0.005 0.010 4.852
O4 #6 C5 #7 6 3 0 1.361 1.355 0.006 0.013 5.801
C5 #7 O5 #8 3 7 0 1.224 1.222 0.002 0.005 12.950
C5 #7 C6 #9 3 1 0 1.530 1.492 0.038 0.408 4.190
C6 #9 C7 #10 1 1 0 1.537 1.508 0.029 0.239 4.258
C6 #9 C8 #11 1 1 0 1.534 1.508 0.026 0.204 4.258
C6 #9 C9 #12 1 1 0 1.534 1.508 0.026 0.202 4.258
C7 #10 H71 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #10 H72 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H73 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 H81 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H82 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H83 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H91 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H92 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H93 #26 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #13 C11 #14 2 1 0 1.506 1.482 0.024 0.179 4.539
C10 #13 C12 #15 2 1 0 1.505 1.482 0.023 0.166 4.539
C11 #14 H111 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #14 H112 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #14 H113 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H121 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H123 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.9229
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C4 3 10 20 4 93.195 93.349 -0.154 0.001 1.371
C2 N1 #1 H1 3 10 28 0 116.355 120.277 -3.922 0.199 0.575
C4 N1 #1 H1 20 10 28 0 126.975 123.394 3.581 0.152 0.555
N1 C2 #2 O2 10 3 7 0 131.716 127.152 4.564 0.401 0.907
N1 C2 #2 C3 10 3 30 7 91.794 90.508 1.286 0.052 1.438
O2 C2 #2 C3 7 3 30 1 136.409 129.010 7.399 1.106 0.972
C2 C3 #4 C4 3 30 20 7 86.962 89.957 -2.995 0.257 1.280
C2 C3 #4 C10 3 30 2 1 135.486 128.756 6.730 0.736 0.778
C4 C3 #4 C10 20 30 2 0 137.518 132.187 5.331 0.436 0.727
N1 C4 #5 C3 10 20 30 4 85.512 86.657 -1.145 0.044 1.507
N1 C4 #5 O4 10 20 6 0 115.721 116.666 -0.945 0.024 1.225
N1 C4 #5 H4 10 20 5 0 112.874 112.010 0.864 0.011 0.663
C3 C4 #5 O4 30 20 6 0 113.561 114.705 -1.144 0.033 1.144
C3 C4 #5 H4 30 20 5 0 114.359 116.038 -1.679 0.043 0.688
O4 C4 #5 H4 6 20 5 0 112.343 111.352 0.991 0.017 0.818
C4 O4 #6 C5 20 6 3 0 114.529 111.381 3.148 0.293 1.379
O4 C5 #7 O5 6 3 7 0 124.097 124.425 -0.328 0.003 1.155
O4 C5 #7 C6 6 3 1 0 110.937 109.716 1.221 0.034 1.043
O5 C5 #7 C6 7 3 1 0 124.966 124.410 0.556 0.006 0.938
C5 C6 #9 C7 3 1 1 0 109.484 107.517 1.967 0.065 0.777
C5 C6 #9 C8 3 1 1 0 109.444 107.517 1.927 0.062 0.777
C5 C6 #9 C9 3 1 1 0 109.403 107.517 1.886 0.060 0.777
C7 C6 #9 C8 1 1 1 0 109.036 109.608 -0.572 0.006 0.851
C7 C6 #9 C9 1 1 1 0 109.039 109.608 -0.569 0.006 0.851
C8 C6 #9 C9 1 1 1 0 110.417 109.608 0.809 0.012 0.851
C6 C7 #10 H71 1 1 5 0 111.247 110.549 0.698 0.007 0.636
C6 C7 #10 H72 1 1 5 0 111.298 110.549 0.749 0.008 0.636
C6 C7 #10 H73 1 1 5 0 111.249 110.549 0.700 0.007 0.636
H71 C7 #10 H72 5 1 5 0 107.764 108.836 -1.072 0.013 0.516
H71 C7 #10 H73 5 1 5 0 107.331 108.836 -1.505 0.026 0.516
H72 C7 #10 H73 5 1 5 0 107.764 108.836 -1.072 0.013 0.516
C6 C8 #11 H81 1 1 5 0 111.227 110.549 0.678 0.006 0.636
C6 C8 #11 H82 1 1 5 0 111.634 110.549 1.085 0.016 0.636
C6 C8 #11 H83 1 1 5 0 111.049 110.549 0.500 0.003 0.636
H81 C8 #11 H82 5 1 5 0 107.543 108.836 -1.293 0.019 0.516
H81 C8 #11 H83 5 1 5 0 108.004 108.836 -0.832 0.008 0.516
H82 C8 #11 H83 5 1 5 0 107.190 108.836 -1.646 0.031 0.516
C6 C9 #12 H91 1 1 5 0 111.046 110.549 0.497 0.003 0.636
C6 C9 #12 H92 1 1 5 0 111.621 110.549 1.072 0.016 0.636
C6 C9 #12 H93 1 1 5 0 111.227 110.549 0.678 0.006 0.636
H91 C9 #12 H92 5 1 5 0 107.195 108.836 -1.641 0.031 0.516
H91 C9 #12 H93 5 1 5 0 108.003 108.836 -0.833 0.008 0.516
H92 C9 #12 H93 5 1 5 0 107.555 108.836 -1.281 0.019 0.516
C3 C10 #13 C11 30 2 1 0 123.086 124.605 -1.519 0.042 0.826
C3 C10 #13 C12 30 2 1 0 122.622 124.605 -1.983 0.072 0.826
C11 C10 #13 C12 1 2 1 0 114.292 118.043 -3.751 0.238 0.752
C10 C11 #14 H111 2 1 5 0 112.604 110.292 2.312 0.073 0.632
C10 C11 #14 H112 2 1 5 0 110.185 110.292 -0.107 0.000 0.632
C10 C11 #14 H113 2 1 5 0 110.172 110.292 -0.120 0.000 0.632
H111 C11 #14 H112 5 1 5 0 107.718 108.836 -1.118 0.014 0.516
H111 C11 #14 H113 5 1 5 0 107.577 108.836 -1.259 0.018 0.516
H112 C11 #14 H113 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
C10 C12 #15 H121 2 1 5 0 112.285 110.292 1.993 0.054 0.632
C10 C12 #15 H122 2 1 5 0 110.264 110.292 -0.028 0.000 0.632
C10 C12 #15 H123 2 1 5 0 110.254 110.292 -0.038 0.000 0.632
H121 C12 #15 H122 5 1 5 0 107.806 108.836 -1.030 0.012 0.516
H121 C12 #15 H123 5 1 5 0 107.589 108.836 -1.247 0.018 0.516
H122 C12 #15 H123 5 1 5 0 108.517 108.836 -0.319 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.8454
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C4 3 10 20 4 93.195 -0.154 -0.015 0.002 0.300
C4 N1 #1 C2 20 10 3 4 93.195 -0.154 0.001 0.000 0.300
C2 N1 #1 H1 3 10 28 0 116.355 -3.922 -0.015 0.020 0.137
H1 N1 #1 C2 28 10 3 0 116.355 -3.922 -0.007 0.004 0.066
C4 N1 #1 H1 20 10 28 0 126.975 3.581 0.001 0.002 0.300
H1 N1 #1 C4 28 10 20 0 126.975 3.581 -0.007 -0.006 0.100
N1 C2 #2 O2 10 3 7 0 131.716 4.564 -0.015 -0.061 0.353
O2 C2 #2 N1 7 3 10 0 131.716 4.564 -0.012 -0.104 0.771
N1 C2 #2 C3 10 3 30 10 91.794 1.286 -0.015 -0.015 0.300
C3 C2 #2 N1 30 3 10 10 91.794 1.286 -0.017 -0.016 0.300
O2 C2 #2 C3 7 3 30 2 136.409 7.399 -0.012 -0.066 0.300
C3 C2 #2 O2 30 3 7 2 136.409 7.399 -0.017 -0.094 0.300
C2 C3 #4 C4 3 30 20 9 86.962 -2.995 -0.017 0.038 0.300
C4 C3 #4 C2 20 30 3 9 86.962 -2.995 0.008 -0.017 0.300
C2 C3 #4 C10 3 30 2 2 135.486 6.730 -0.017 -0.085 0.300
C10 C3 #4 C2 2 30 3 2 135.486 6.730 0.013 0.067 0.300
C4 C3 #4 C10 20 30 2 0 137.518 5.331 0.008 0.031 0.300
C10 C3 #4 C4 2 30 20 0 137.518 5.331 0.013 0.053 0.300
N1 C4 #5 C3 10 20 30 4 85.512 -1.145 0.001 -0.001 0.300
C3 C4 #5 N1 30 20 10 4 85.512 -1.145 0.008 -0.007 0.300
N1 C4 #5 O4 10 20 6 0 115.721 -0.945 0.001 -0.001 0.300
O4 C4 #5 N1 6 20 10 0 115.721 -0.945 0.000 0.000 0.300
N1 C4 #5 H4 10 20 5 0 112.874 0.864 0.001 0.001 0.300
H4 C4 #5 N1 5 20 10 0 112.874 0.864 0.005 0.001 0.100
C3 C4 #5 O4 30 20 6 0 113.561 -1.144 0.008 -0.007 0.300
O4 C4 #5 C3 6 20 30 0 113.561 -1.144 0.000 0.000 0.300
C3 C4 #5 H4 30 20 5 0 114.359 -1.679 0.008 -0.004 0.123
H4 C4 #5 C3 5 20 30 0 114.359 -1.679 0.005 -0.002 0.108
O4 C4 #5 H4 6 20 5 0 112.343 0.991 0.000 0.000 0.312
H4 C4 #5 O4 5 20 6 0 112.343 0.991 0.005 0.001 0.051
C4 O4 #6 C5 20 6 3 0 114.529 3.148 0.000 0.000 0.300
C5 O4 #6 C4 3 6 20 0 114.529 3.148 0.006 0.013 0.300
O4 C5 #7 O5 6 3 7 0 124.097 -0.328 0.006 -0.002 0.494
O5 C5 #7 O4 7 3 6 0 124.097 -0.328 0.002 -0.001 0.578
O4 C5 #7 C6 6 3 1 0 110.937 1.221 0.006 0.012 0.732
C6 C5 #7 O4 1 3 6 0 110.937 1.221 0.038 0.040 0.338
O5 C5 #7 C6 7 3 1 0 124.966 0.556 0.002 0.003 0.856
C6 C5 #7 O5 1 3 7 0 124.966 0.556 0.038 0.008 0.154
C5 C6 #9 C7 3 1 1 0 109.484 1.967 0.038 0.017 0.092
C7 C6 #9 C5 1 1 3 0 109.484 1.967 0.029 0.030 0.211
C5 C6 #9 C8 3 1 1 0 109.444 1.927 0.038 0.017 0.092
C8 C6 #9 C5 1 1 3 0 109.444 1.927 0.026 0.027 0.211
C5 C6 #9 C9 3 1 1 0 109.403 1.886 0.038 0.017 0.092
C9 C6 #9 C5 1 1 3 0 109.403 1.886 0.026 0.026 0.211
C7 C6 #9 C8 1 1 1 0 109.036 -0.572 0.029 -0.008 0.206
C8 C6 #9 C7 1 1 1 0 109.036 -0.572 0.026 -0.008 0.206
C7 C6 #9 C9 1 1 1 0 109.039 -0.569 0.029 -0.008 0.206
C9 C6 #9 C7 1 1 1 0 109.039 -0.569 0.026 -0.008 0.206
C8 C6 #9 C9 1 1 1 0 110.417 0.809 0.026 0.011 0.206
C9 C6 #9 C8 1 1 1 0 110.417 0.809 0.026 0.011 0.206
C6 C7 #10 H71 1 1 5 0 111.247 0.698 0.029 0.011 0.227
H71 C7 #10 C6 5 1 1 0 111.247 0.698 0.003 0.000 0.070
C6 C7 #10 H72 1 1 5 0 111.298 0.749 0.029 0.012 0.227
H72 C7 #10 C6 5 1 1 0 111.298 0.749 0.003 0.000 0.070
C6 C7 #10 H73 1 1 5 0 111.249 0.700 0.029 0.011 0.227
H73 C7 #10 C6 5 1 1 0 111.249 0.700 0.003 0.000 0.070
H71 C7 #10 H72 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H72 C7 #10 H71 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H71 C7 #10 H73 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115
H73 C7 #10 H71 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115
H72 C7 #10 H73 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H73 C7 #10 H72 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
C6 C8 #11 H81 1 1 5 0 111.227 0.678 0.026 0.010 0.227
H81 C8 #11 C6 5 1 1 0 111.227 0.678 0.003 0.000 0.070
C6 C8 #11 H82 1 1 5 0 111.634 1.085 0.026 0.016 0.227
H82 C8 #11 C6 5 1 1 0 111.634 1.085 0.003 0.001 0.070
C6 C8 #11 H83 1 1 5 0 111.049 0.500 0.026 0.008 0.227
H83 C8 #11 C6 5 1 1 0 111.049 0.500 0.003 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115
H82 C8 #11 H81 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115
H81 C8 #11 H83 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115
H83 C8 #11 H81 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115
H82 C8 #11 H83 5 1 5 0 107.190 -1.646 0.003 -0.001 0.115
H83 C8 #11 H82 5 1 5 0 107.190 -1.646 0.003 -0.001 0.115
C6 C9 #12 H91 1 1 5 0 111.046 0.497 0.026 0.007 0.227
H91 C9 #12 C6 5 1 1 0 111.046 0.497 0.003 0.000 0.070
C6 C9 #12 H92 1 1 5 0 111.621 1.072 0.026 0.016 0.227
H92 C9 #12 C6 5 1 1 0 111.621 1.072 0.003 0.001 0.070
C6 C9 #12 H93 1 1 5 0 111.227 0.678 0.026 0.010 0.227
H93 C9 #12 C6 5 1 1 0 111.227 0.678 0.003 0.000 0.070
H91 C9 #12 H92 5 1 5 0 107.195 -1.641 0.003 -0.001 0.115
H92 C9 #12 H91 5 1 5 0 107.195 -1.641 0.003 -0.001 0.115
H91 C9 #12 H93 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115
H93 C9 #12 H91 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115
H92 C9 #12 H93 5 1 5 0 107.555 -1.281 0.003 -0.001 0.115
H93 C9 #12 H92 5 1 5 0 107.555 -1.281 0.003 -0.001 0.115
C3 C10 #13 C11 30 2 1 0 123.086 -1.519 0.013 -0.015 0.300
C11 C10 #13 C3 1 2 30 0 123.086 -1.519 0.024 -0.027 0.300
C3 C10 #13 C12 30 2 1 0 122.622 -1.983 0.013 -0.020 0.300
C12 C10 #13 C3 1 2 30 0 122.622 -1.983 0.023 -0.034 0.300
C11 C10 #13 C12 1 2 1 0 114.292 -3.751 0.024 -0.057 0.250
C12 C10 #13 C11 1 2 1 0 114.292 -3.751 0.023 -0.054 0.250
C10 C11 #14 H111 2 1 5 0 112.604 2.312 0.024 0.033 0.234
H111 C11 #14 C10 5 1 2 0 112.604 2.312 0.001 0.000 0.088
C10 C11 #14 H112 2 1 5 0 110.185 -0.107 0.024 -0.002 0.234
H112 C11 #14 C10 5 1 2 0 110.185 -0.107 0.002 0.000 0.088
C10 C11 #14 H113 2 1 5 0 110.172 -0.120 0.024 -0.002 0.234
H113 C11 #14 C10 5 1 2 0 110.172 -0.120 0.002 0.000 0.088
H111 C11 #14 H112 5 1 5 0 107.718 -1.118 0.001 0.000 0.115
H112 C11 #14 H111 5 1 5 0 107.718 -1.118 0.002 -0.001 0.115
H111 C11 #14 H113 5 1 5 0 107.577 -1.259 0.001 0.000 0.115
H113 C11 #14 H111 5 1 5 0 107.577 -1.259 0.002 -0.001 0.115
H112 C11 #14 H113 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H113 C11 #14 H112 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
C10 C12 #15 H121 2 1 5 0 112.285 1.993 0.023 0.027 0.234
H121 C12 #15 C10 5 1 2 0 112.285 1.993 0.001 0.001 0.088
C10 C12 #15 H122 2 1 5 0 110.264 -0.028 0.023 0.000 0.234
H122 C12 #15 C10 5 1 2 0 110.264 -0.028 0.002 0.000 0.088
C10 C12 #15 H123 2 1 5 0 110.254 -0.038 0.023 -0.001 0.234
H123 C12 #15 C10 5 1 2 0 110.254 -0.038 0.002 0.000 0.088
H121 C12 #15 H122 5 1 5 0 107.806 -1.030 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115
H121 C12 #15 H123 5 1 5 0 107.589 -1.247 0.001 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 107.589 -1.247 0.002 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 108.517 -0.319 0.002 0.000 0.115
H123 C12 #15 H122 5 1 5 0 108.517 -0.319 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1355
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H1 #16 3 10 20 28 -39.790 -0.694 -0.020
C2 N1 H1 C4 #5 3 10 28 20 45.488 -0.907 -0.020
C4 N1 H1 C2 #2 20 10 28 3 -53.114 -1.237 -0.020
N1 C2 O2 C3 #4 10 3 7 30 -2.936 0.022 0.116
N1 C2 C3 O2 #3 10 3 30 7 2.192 0.012 0.116
O2 C2 C3 N1 #1 7 3 30 10 -3.178 0.026 0.116
C2 C3 C4 C10 #13 3 30 20 2 1.372 0.000 0.010
C2 C3 C10 C4 #5 3 30 2 20 -1.954 0.001 0.010
C4 C3 C10 C2 #2 20 30 2 3 2.028 0.001 0.010
O4 C5 O5 C6 #9 6 3 7 1 0.286 0.000 0.141
O4 C5 C6 O5 #8 6 3 1 7 -0.253 0.000 0.141
O5 C5 C6 O4 #6 7 3 1 6 0.289 0.000 0.141
C3 C10 C11 C12 #15 30 2 1 1 0.131 0.000 0.030
C3 C10 C12 C11 #14 30 2 1 1 -0.131 0.000 0.030
C11 C10 C12 C3 #4 1 2 1 30 0.121 0.000 0.030
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7755
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #4 C4 10 3 30 20 4 -12.107 0.079 0.000 1.800 0.000
N1 C2 #2 C3 #4 C10 10 3 30 2 1 169.849 0.056 0.000 1.800 0.000
N1 C4 #5 C3 #4 C2 10 20 30 3 4 11.270 0.000 0.000 0.000 0.000
N1 C4 #5 C3 #4 C10 10 20 30 2 0 -170.761 0.000 0.000 0.000 0.000
N1 C4 #5 O4 #6 C5 10 20 6 3 0 -81.707 0.116 0.000 0.000 0.400
C2 N1 #1 C4 #5 C3 3 10 20 30 4 -12.119 0.000 0.000 0.000 0.000
C2 N1 #1 C4 #5 O4 3 10 20 6 0 -126.151 0.000 0.000 0.000 0.000
C2 N1 #1 C4 #5 H4 3 10 20 5 0 102.458 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 O4 3 30 20 6 2 127.418 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 H4 3 30 20 5 2 -101.838 0.000 0.000 0.000 0.000
C2 C3 #4 C10 #13 C11 3 30 2 1 0 -1.946 0.014 0.000 12.000 0.000
C2 C3 #4 C10 #13 C12 3 30 2 1 0 178.210 0.012 0.000 12.000 0.000
O2 C2 #2 N1 #1 C4 7 3 10 20 0 -164.465 0.430 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -30.044 2.359 1.435 4.975 -0.454
O2 C2 #2 C3 #4 C4 7 3 30 20 1 164.713 0.125 0.000 1.800 0.000
O2 C2 #2 C3 #4 C10 7 3 30 2 1 -13.331 0.096 0.000 1.800 0.000
C3 C2 #2 N1 #1 C4 30 3 10 20 4 12.598 0.285 0.000 6.000 0.000
C3 C2 #2 N1 #1 H1 30 3 10 28 2 147.019 1.778 0.000 6.000 0.000
C3 C4 #5 N1 #1 H1 30 20 10 28 0 -138.886 0.000 0.000 0.000 0.000
C3 C4 #5 O4 #6 C5 30 20 6 3 0 -178.329 0.001 0.000 0.000 0.400
C3 C10 #13 C11 #14 H111 30 2 1 5 0 -0.942 -0.650 0.000 0.000 -0.650
C3 C10 #13 C11 #14 H112 30 2 1 5 0 119.342 -0.650 0.000 0.000 -0.650
C3 C10 #13 C11 #14 H113 30 2 1 5 0 -121.037 -0.650 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H121 30 2 1 5 0 -1.749 -0.649 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H122 30 2 1 5 0 118.489 -0.649 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H123 30 2 1 5 0 -121.704 -0.649 0.000 0.000 -0.650
C4 C3 #4 C10 #13 C11 20 30 2 1 0 -179.053 0.003 0.000 12.000 0.000
C4 C3 #4 C10 #13 C12 20 30 2 1 0 1.103 0.004 0.000 12.000 0.000
C4 O4 #6 C5 #7 O5 20 6 3 7 0 -2.097 0.310 0.700 6.500 -0.400
C4 O4 #6 C5 #7 C6 20 6 3 1 0 178.209 0.005 0.000 5.500 0.000
O4 C4 #5 N1 #1 H1 6 20 10 28 0 107.082 0.000 0.000 0.000 0.000
O4 C4 #5 C3 #4 C10 6 20 30 2 0 -54.613 0.000 0.000 0.000 0.000
O4 C5 #7 C6 #9 C7 6 3 1 1 0 179.696 0.000 -0.117 -0.333 0.202
O4 C5 #7 C6 #9 C8 6 3 1 1 0 60.237 -0.338 -0.117 -0.333 0.202
O4 C5 #7 C6 #9 C9 6 3 1 1 0 -60.865 -0.341 -0.117 -0.333 0.202
C5 O4 #6 C4 #5 H4 3 6 20 5 0 49.934 0.027 0.000 0.000 0.400
C5 C6 #9 C7 #10 H71 3 1 1 5 0 -59.828 -0.149 -0.256 0.058 0.000
C5 C6 #9 C7 #10 H72 3 1 1 5 0 179.979 0.000 -0.256 0.058 0.000
C5 C6 #9 C7 #10 H73 3 1 1 5 0 59.784 -0.149 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H81 3 1 1 5 0 176.665 0.000 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H82 3 1 1 5 0 -63.209 -0.139 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H83 3 1 1 5 0 56.349 -0.159 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H91 3 1 1 5 0 -56.383 -0.159 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H92 3 1 1 5 0 63.170 -0.140 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H93 3 1 1 5 0 -176.696 0.000 -0.256 0.058 0.000
O5 C5 #7 C6 #9 C7 7 3 1 1 0 0.006 1.150 0.825 0.139 0.325
O5 C5 #7 C6 #9 C8 7 3 1 1 0 -119.454 0.640 0.825 0.139 0.325
O5 C5 #7 C6 #9 C9 7 3 1 1 0 119.444 0.640 0.825 0.139 0.325
C7 C6 #9 C8 #11 H81 1 1 1 5 0 56.930 0.053 0.639 -0.630 0.264
C7 C6 #9 C8 #11 H82 1 1 1 5 0 177.056 0.000 0.639 -0.630 0.264
C7 C6 #9 C8 #11 H83 1 1 1 5 0 -63.386 -0.039 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H91 1 1 1 5 0 63.330 -0.038 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H92 1 1 1 5 0 -177.117 0.000 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H93 1 1 1 5 0 -56.984 0.052 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H71 1 1 1 5 0 59.882 0.008 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H72 1 1 1 5 0 -60.311 0.002 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H73 1 1 1 5 0 179.494 0.000 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H91 1 1 1 5 0 -176.893 0.000 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H92 1 1 1 5 0 -57.340 0.047 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H93 1 1 1 5 0 62.794 -0.031 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H71 1 1 1 5 0 -179.490 0.000 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H72 1 1 1 5 0 60.316 0.002 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H73 1 1 1 5 0 -59.878 0.009 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H81 1 1 1 5 0 -62.849 -0.032 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H82 1 1 1 5 0 57.277 0.048 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H83 1 1 1 5 0 176.835 0.000 0.639 -0.630 0.264
C10 C3 #4 C4 #5 H4 2 30 20 5 0 76.131 0.000 0.000 0.000 0.000
C11 C10 #13 C12 #15 H121 1 2 1 5 0 178.394 0.000 0.000 -0.184 0.220
C11 C10 #13 C12 #15 H122 1 2 1 5 0 -61.368 -0.141 0.000 -0.184 0.220
C11 C10 #13 C12 #15 H123 1 2 1 5 0 58.439 -0.133 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H111 1 2 1 5 0 178.914 0.000 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H112 1 2 1 5 0 -60.802 -0.140 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H113 1 2 1 5 0 58.819 -0.134 0.000 -0.184 0.220
H1 N1 #1 C4 #5 H4 28 10 20 5 0 -24.309 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.1950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-61.891 15.565 42.443 -26.878 -74.442 -3.014
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O2 #3 3.238 0.057 0.402 -0.344 -26.808 3.747 0.067
O4 #6 C2 #2 3.193 0.144 0.559 -0.416 -21.959 3.799 0.067
C5 #7 N1 #1 3.115 0.501 1.138 -0.638 -33.964 3.938 0.070
C5 #7 C2 #2 4.187 -0.062 0.036 -0.098 36.204 3.984 0.068
C5 #7 C3 #4 3.698 -0.021 0.239 -0.260 -10.510 4.095 0.067
O5 #8 N1 #1 3.184 0.084 0.466 -0.382 38.330 3.717 0.070
O5 #8 C3 #4 4.165 -0.054 0.027 -0.081 10.778 3.916 0.061
O5 #8 C4 #5 2.658 2.031 3.254 -1.223 -32.549 3.747 0.067
C6 #9 N1 #1 4.445 -0.047 0.013 -0.061 -2.952 3.914 0.070
C6 #9 C4 #5 3.705 -0.056 0.146 -0.202 2.512 3.938 0.068
C7 #10 O4 #6 3.714 -0.068 0.083 -0.150 0.000 3.771 0.068
C7 #10 O5 #8 2.780 1.189 2.107 -0.918 0.000 3.747 0.067
C8 #11 C4 #5 4.213 -0.059 0.028 -0.087 0.000 3.938 0.068
C8 #11 O4 #6 2.876 0.844 1.630 -0.786 0.000 3.771 0.068
C8 #11 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067
C9 #12 C4 #5 4.192 -0.060 0.030 -0.090 0.000 3.938 0.068
C9 #12 O4 #6 2.881 0.823 1.600 -0.777 0.000 3.771 0.068
C9 #12 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067
C10 #13 N1 #1 3.355 0.210 0.675 -0.465 11.756 4.055 0.068
C10 #13 O2 #3 3.298 0.124 0.496 -0.372 10.407 3.916 0.061
C10 #13 O4 #6 3.263 0.186 0.609 -0.424 7.524 3.936 0.063
C10 #13 C5 #7 4.579 -0.049 0.016 -0.064 -11.602 4.095 0.067
C11 #14 N1 #1 4.331 -0.053 0.019 -0.072 -6.862 3.914 0.070
C11 #14 C2 #2 3.213 0.315 0.842 -0.528 7.395 3.961 0.068
C11 #14 O2 #3 3.403 -0.028 0.221 -0.249 -7.575 3.747 0.067
C11 #14 C4 #5 4.000 -0.067 0.055 -0.122 5.277 3.938 0.068
C12 #15 N1 #1 4.384 -0.050 0.016 -0.066 -6.779 3.914 0.070
C12 #15 C2 #2 3.927 -0.068 0.076 -0.143 6.067 3.961 0.068
C12 #15 C4 #5 3.282 0.178 0.621 -0.443 6.414 3.938 0.068
C12 #15 O4 #6 3.422 -0.027 0.228 -0.256 -5.391 3.771 0.068
H1 #16 C3 #4 2.923 0.035 0.203 -0.169 -7.439 3.403 0.031
H1 #16 C5 #7 3.514 -0.029 0.014 -0.043 22.720 3.299 0.033
H4 #17 C2 #2 2.698 0.486 0.862 -0.376 0.000 3.633 0.027
H4 #17 C5 #7 2.604 0.746 1.219 -0.473 0.000 3.633 0.027
H4 #17 O5 #8 2.523 0.398 0.795 -0.396 0.000 3.280 0.036
H4 #17 C10 #13 3.185 0.054 0.207 -0.153 0.000 3.793 0.025
H4 #17 C12 #15 3.594 -0.028 0.029 -0.057 0.000 3.599 0.028
H4 #17 H1 #16 2.527 -0.008 0.073 -0.081 0.000 2.792 0.021
H71 #18 C5 #7 2.760 0.360 0.685 -0.326 0.000 3.633 0.027
H71 #18 O5 #8 2.736 0.093 0.328 -0.235 0.000 3.280 0.036
H71 #18 C8 #11 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H71 #18 C9 #12 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H72 #19 C5 #7 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027
H72 #19 C8 #11 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H72 #19 C9 #12 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H73 #20 C5 #7 2.760 0.360 0.686 -0.326 0.000 3.633 0.027
H73 #20 O5 #8 2.736 0.093 0.329 -0.235 0.000 3.280 0.036
H73 #20 C8 #11 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H73 #20 C9 #12 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H81 #21 C5 #7 3.468 -0.025 0.050 -0.074 0.000 3.633 0.027
H81 #21 C7 #10 2.730 0.376 0.713 -0.337 0.000 3.599 0.028
H81 #21 C9 #12 2.802 0.258 0.542 -0.284 0.000 3.599 0.028
H81 #21 H71 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H81 #21 H72 #19 2.532 0.031 0.153 -0.122 0.000 2.970 0.022
H82 #22 O4 #6 2.613 0.281 0.618 -0.337 0.000 3.325 0.035
H82 #22 C5 #7 2.791 0.309 0.612 -0.303 0.000 3.633 0.027
H82 #22 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H82 #22 C9 #12 2.764 0.315 0.626 -0.310 0.000 3.599 0.028
H83 #23 O4 #6 3.198 -0.033 0.058 -0.091 0.000 3.325 0.035
H83 #23 C5 #7 2.727 0.424 0.776 -0.352 0.000 3.633 0.027
H83 #23 O5 #8 3.424 -0.034 0.021 -0.055 0.000 3.280 0.036
H83 #23 C7 #10 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H83 #23 C9 #12 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028
H83 #23 H71 #18 2.582 0.014 0.121 -0.107 0.000 2.970 0.022
H91 #24 O4 #6 3.206 -0.034 0.056 -0.089 0.000 3.325 0.035
H91 #24 C5 #7 2.726 0.425 0.778 -0.353 0.000 3.633 0.027
H91 #24 O5 #8 3.423 -0.034 0.021 -0.055 0.000 3.280 0.036
H91 #24 C7 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H91 #24 C8 #11 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028
H91 #24 H72 #19 3.151 -0.019 0.010 -0.029 0.000 2.970 0.022
H91 #24 H73 #20 2.581 0.014 0.122 -0.107 0.000 2.970 0.022
H92 #25 C4 #5 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028
H92 #25 O4 #6 2.618 0.273 0.606 -0.333 0.000 3.325 0.035
H92 #25 C5 #7 2.789 0.311 0.615 -0.304 0.000 3.633 0.027
H92 #25 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H92 #25 C8 #11 2.765 0.315 0.625 -0.310 0.000 3.599 0.028
H92 #25 H81 #21 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022
H92 #25 H82 #22 2.556 0.022 0.137 -0.115 0.000 2.970 0.022
H93 #26 C5 #7 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H93 #26 C7 #10 2.730 0.375 0.712 -0.336 0.000 3.599 0.028
H93 #26 C8 #11 2.802 0.258 0.543 -0.285 0.000 3.599 0.028
H93 #26 H72 #19 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H93 #26 H73 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H93 #26 H81 #21 2.639 0.000 0.093 -0.093 0.000 2.970 0.022
H93 #26 H82 #22 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022
H111 #27 C2 #2 2.830 0.251 0.528 -0.277 0.000 3.633 0.027
H111 #27 O2 #3 2.658 0.170 0.453 -0.283 0.000 3.280 0.036
H111 #27 C3 #4 2.663 0.842 1.325 -0.483 0.000 3.793 0.025
H111 #27 C12 #15 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H112 #28 C3 #4 3.211 0.043 0.188 -0.145 0.000 3.793 0.025
H112 #28 C12 #15 2.798 0.264 0.552 -0.287 0.000 3.599 0.028
H113 #29 C3 #4 3.220 0.040 0.182 -0.143 0.000 3.793 0.025
H113 #29 C12 #15 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H121 #30 C3 #4 2.648 0.896 1.396 -0.500 0.000 3.793 0.025
H121 #30 C4 #5 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H121 #30 O4 #6 2.771 0.093 0.324 -0.231 0.000 3.325 0.035
H121 #30 C5 #7 3.800 -0.026 0.015 -0.041 0.000 3.633 0.027
H121 #30 C8 #11 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H121 #30 C11 #14 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H121 #30 H4 #17 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H121 #30 H82 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H122 #31 C3 #4 3.202 0.047 0.195 -0.148 0.000 3.793 0.025
H122 #31 C11 #14 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H122 #31 H113 #29 2.610 0.007 0.107 -0.100 0.000 2.970 0.022
H123 #32 C3 #4 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H123 #32 C11 #14 2.781 0.290 0.589 -0.299 0.000 3.599 0.028
H123 #32 H112 #28 2.602 0.009 0.111 -0.102 0.000 2.970 0.022
H123 #32 H113 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIMYIH10
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 63 C3 #2 64 C4 #3 64 C5 #4 63
C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37
C10 #9 37 C11 #10 37 N1 #11 45 N2 #12 45
O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32
O5 #17 32 O6 #18 32 S1 #19 44 S2 #20 18
H4 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 C5A C3 #2 C5B C4 #3 C5B C5 #4 C5A
C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB
C10 #9 CB C11 #10 CB N1 #11 NO2 N2 #12 NO2
O1 #13 O2N O2 #14 O2N O3 #15 O2N O4 #16 O2N
O5 #17 O2S O6 #18 O2S S1 #19 STHI S2 #20 SO2
H4 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 -0.022 C3 #2 0.079 C4 #3 -0.150 C5 #4 0.120
C6 #5 -0.009 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150
C10 #9 -0.150 C11 #10 -0.150 N1 #11 0.961 N2 #12 0.960
O1 #13 -0.520 O2 #14 -0.520 O3 #15 -0.520 O4 #16 -0.520
O5 #17 -0.650 O6 #18 -0.650 S1 #19 -0.080 S2 #20 1.371
H4 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000
C10 #9 0.000 C11 #10 0.000 N1 #11 0.000 N2 #12 0.000
O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000
O5 #17 0.000 O6 #18 0.000 S1 #19 0.000 S2 #20 0.000
H4 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 61.29056
Bond Stretching 2.11288
Angle Bending 6.71515
Out-of-Plane Bending 0.16393
Stretch-Bend 0.11183
Bond Torsion
Rotatable Bonds -1.00618
Ring Bonds 0.24032
Total Torsion -0.76586
Nonbonded
vdW Repulsion 57.34844
vdW Attraction -33.06290
Net vdW 24.28554
Electrostatic 28.66708
RMS gradient = 2.02E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 63 64 0 1.383 1.377 0.006 0.016 7.118
C2 #1 S1 #19 63 44 0 1.718 1.717 0.001 0.000 3.589
C2 #1 S2 #20 63 18 0 1.780 1.749 0.031 0.223 3.524
C3 #2 C4 #3 64 64 0 1.433 1.418 0.015 0.069 4.313
C3 #2 N1 #11 64 45 0 1.435 1.413 0.022 0.168 5.076
C4 #3 C5 #4 64 63 0 1.377 1.377 0.000 0.000 7.118
C4 #3 H4 #21 64 5 0 1.086 1.080 0.006 0.015 5.506
C5 #4 N2 #12 63 45 0 1.442 1.411 0.031 0.328 5.119
C5 #4 S1 #19 63 44 0 1.697 1.717 -0.020 0.103 3.589
C6 #5 C7 #6 37 37 0 1.399 1.374 0.025 0.243 5.573
C6 #5 C11 #10 37 37 0 1.397 1.374 0.023 0.200 5.573
C6 #5 S2 #20 37 18 0 1.769 1.770 -0.001 0.000 3.281
C7 #6 C8 #7 37 37 0 1.395 1.374 0.021 0.166 5.573
C7 #6 H7 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #7 C9 #8 37 37 0 1.396 1.374 0.022 0.178 5.573
C8 #7 H8 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #8 C10 #9 37 37 0 1.396 1.374 0.022 0.180 5.573
C9 #8 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
C10 #9 C11 #10 37 37 0 1.395 1.374 0.021 0.167 5.573
C10 #9 H10 #25 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #10 H11 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
N1 #11 O1 #13 45 32 0 1.235 1.233 0.002 0.002 9.420
N1 #11 O2 #14 45 32 0 1.235 1.233 0.002 0.002 9.420
N2 #12 O3 #15 45 32 0 1.237 1.233 0.004 0.013 9.420
N2 #12 O4 #16 45 32 0 1.236 1.233 0.003 0.007 9.420
O5 #17 S2 #20 32 18 0 1.449 1.450 -0.001 0.001 10.748
O6 #18 S2 #20 32 18 0 1.448 1.450 -0.002 0.002 10.748
TOTAL BOND STRAIN ENERGY = 2.1129
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 S1 64 63 44 0 110.918 108.480 2.438 0.109 0.853
C3 C2 #1 S2 64 63 18 0 132.298 135.028 -2.730 0.123 0.740
S1 C2 #1 S2 44 63 18 0 116.772 116.077 0.695 0.012 1.110
C2 C3 #2 C4 63 64 64 0 112.706 108.239 4.467 0.367 0.866
C2 C3 #2 N1 63 64 45 0 123.223 120.063 3.160 0.210 0.981
C4 C3 #2 N1 64 64 45 0 124.071 123.014 1.057 0.022 0.921
C3 C4 #3 C5 64 64 63 0 111.177 108.239 2.938 0.161 0.866
C3 C4 #3 H4 64 64 5 0 124.634 127.405 -2.771 0.094 0.546
C5 C4 #3 H4 63 64 5 0 124.182 126.170 -1.988 0.044 0.501
C4 C5 #4 N2 64 63 45 0 126.523 122.725 3.798 0.289 0.940
C4 C5 #4 S1 64 63 44 0 112.735 108.480 4.255 0.329 0.853
N2 C5 #4 S1 45 63 44 0 120.741 114.633 6.108 0.881 1.125
C7 C6 #5 C11 37 37 37 0 120.647 119.977 0.670 0.007 0.669
C7 C6 #5 S2 37 37 18 0 119.170 113.991 5.179 0.583 1.029
C11 C6 #5 S2 37 37 18 0 120.143 113.991 6.152 0.817 1.029
C6 C7 #6 C8 37 37 37 0 119.501 119.977 -0.476 0.003 0.669
C6 C7 #6 H7 37 37 5 0 121.127 120.571 0.556 0.004 0.563
C8 C7 #6 H7 37 37 5 0 119.364 120.571 -1.207 0.018 0.563
C7 C8 #7 C9 37 37 37 0 120.015 119.977 0.038 0.000 0.669
C7 C8 #7 H8 37 37 5 0 120.111 120.571 -0.460 0.003 0.563
C9 C8 #7 H8 37 37 5 0 119.871 120.571 -0.700 0.006 0.563
C8 C9 #8 C10 37 37 37 0 120.251 119.977 0.274 0.001 0.669
C8 C9 #8 H9 37 37 5 0 119.918 120.571 -0.653 0.005 0.563
C10 C9 #8 H9 37 37 5 0 119.827 120.571 -0.744 0.007 0.563
C9 C10 #9 C11 37 37 37 0 120.104 119.977 0.127 0.000 0.669
C9 C10 #9 H10 37 37 5 0 119.978 120.571 -0.593 0.004 0.563
C11 C10 #9 H10 37 37 5 0 119.918 120.571 -0.653 0.005 0.563
C6 C11 #10 C10 37 37 37 0 119.459 119.977 -0.518 0.004 0.669
C6 C11 #10 H11 37 37 5 0 121.183 120.571 0.612 0.005 0.563
C10 C11 #10 H11 37 37 5 0 119.357 120.571 -1.214 0.018 0.563
C3 N1 #11 O1 64 45 32 0 116.442 116.908 -0.466 0.006 1.330
C3 N1 #11 O2 64 45 32 0 116.377 116.908 -0.531 0.008 1.330
O1 N1 #11 O2 32 45 32 0 127.032 128.036 -1.004 0.033 1.467
C5 N2 #12 O3 63 45 32 0 115.998 116.765 -0.767 0.017 1.335
C5 N2 #12 O4 63 45 32 0 118.270 116.765 1.505 0.066 1.335
O3 N2 #12 O4 32 45 32 0 125.731 128.036 -2.305 0.174 1.467
C2 S1 #19 C5 63 44 63 0 92.384 88.495 3.889 0.633 1.962
C2 S2 #20 C6 63 18 37 0 106.369 102.735 3.634 0.339 1.202
C2 S2 #20 O5 63 18 32 0 106.491 103.212 3.279 0.362 1.571
C2 S2 #20 O6 63 18 32 0 104.087 103.212 0.875 0.026 1.571
C6 S2 #20 O5 37 18 32 0 108.226 105.280 2.946 0.279 1.497
C6 S2 #20 O6 37 18 32 0 109.771 105.280 4.491 0.641 1.497
O5 S2 #20 O6 32 18 32 0 120.911 120.924 -0.013 0.000 1.569
TOTAL ANGLE STRAIN ENERGY = 6.7151
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 S1 64 63 44 0 110.918 2.438 0.006 0.015 0.426
S1 C2 #1 C3 44 63 64 0 110.918 2.438 0.001 0.004 0.581
C3 C2 #1 S2 64 63 18 0 132.298 -2.730 0.006 -0.012 0.300
S2 C2 #1 C3 18 63 64 0 132.298 -2.730 0.031 -0.105 0.500
S1 C2 #1 S2 44 63 18 0 116.772 0.695 0.001 0.001 0.500
S2 C2 #1 S1 18 63 44 0 116.772 0.695 0.031 0.027 0.500
C2 C3 #2 C4 63 64 64 0 112.706 4.467 0.006 0.013 0.206
C4 C3 #2 C2 64 64 63 0 112.706 4.467 0.015 0.005 0.030
C2 C3 #2 N1 63 64 45 0 123.223 3.160 0.006 0.014 0.300
N1 C3 #2 C2 45 64 63 0 123.223 3.160 0.022 0.052 0.300
C4 C3 #2 N1 64 64 45 0 124.071 1.057 0.015 0.012 0.300
N1 C3 #2 C4 45 64 64 0 124.071 1.057 0.022 0.017 0.300
C3 C4 #3 C5 64 64 63 0 111.177 2.938 0.015 0.003 0.030
C5 C4 #3 C3 63 64 64 0 111.177 2.938 0.000 0.000 0.206
C3 C4 #3 H4 64 64 5 0 124.634 -2.771 0.015 -0.039 0.369
H4 C4 #3 C3 5 64 64 0 124.634 -2.771 0.006 -0.004 0.085
C5 C4 #3 H4 63 64 5 0 124.182 -1.988 0.000 0.000 0.345
H4 C4 #3 C5 5 64 63 0 124.182 -1.988 0.006 -0.003 0.086
C4 C5 #4 N2 64 63 45 0 126.523 3.798 0.000 0.001 0.300
N2 C5 #4 C4 45 63 64 0 126.523 3.798 0.031 0.088 0.300
C4 C5 #4 S1 64 63 44 0 112.735 4.255 0.000 0.001 0.426
S1 C5 #4 C4 44 63 64 0 112.735 4.255 -0.020 -0.122 0.581
N2 C5 #4 S1 45 63 44 0 120.741 6.108 0.031 0.142 0.300
S1 C5 #4 N2 44 63 45 0 120.741 6.108 -0.020 -0.150 0.500
C7 C6 #5 C11 37 37 37 0 120.647 0.670 0.025 -0.017 -0.411
C11 C6 #5 C7 37 37 37 0 120.647 0.670 0.023 -0.016 -0.411
C7 C6 #5 S2 37 37 18 0 119.170 5.179 0.025 0.098 0.300
S2 C6 #5 C7 18 37 37 0 119.170 5.179 -0.001 -0.004 0.500
C11 C6 #5 S2 37 37 18 0 120.143 6.152 0.023 0.106 0.300
S2 C6 #5 C11 18 37 37 0 120.143 6.152 -0.001 -0.005 0.500
C6 C7 #6 C8 37 37 37 0 119.501 -0.476 0.025 0.012 -0.411
C8 C7 #6 C6 37 37 37 0 119.501 -0.476 0.021 0.010 -0.411
C6 C7 #6 H7 37 37 5 0 121.127 0.556 0.025 0.009 0.250
H7 C7 #6 C6 5 37 37 0 121.127 0.556 0.004 0.002 0.279
C8 C7 #6 H7 37 37 5 0 119.364 -1.207 0.021 -0.016 0.250
H7 C7 #6 C8 5 37 37 0 119.364 -1.207 0.004 -0.003 0.279
C7 C8 #7 C9 37 37 37 0 120.015 0.038 0.021 -0.001 -0.411
C9 C8 #7 C7 37 37 37 0 120.015 0.038 0.022 -0.001 -0.411
C7 C8 #7 H8 37 37 5 0 120.111 -0.460 0.021 -0.006 0.250
H8 C8 #7 C7 5 37 37 0 120.111 -0.460 0.004 -0.001 0.279
C9 C8 #7 H8 37 37 5 0 119.871 -0.700 0.022 -0.009 0.250
H8 C8 #7 C9 5 37 37 0 119.871 -0.700 0.004 -0.002 0.279
C8 C9 #8 C10 37 37 37 0 120.251 0.274 0.022 -0.006 -0.411
C10 C9 #8 C8 37 37 37 0 120.251 0.274 0.022 -0.006 -0.411
C8 C9 #8 H9 37 37 5 0 119.918 -0.653 0.022 -0.009 0.250
H9 C9 #8 C8 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279
C10 C9 #8 H9 37 37 5 0 119.827 -0.744 0.022 -0.010 0.250
H9 C9 #8 C10 5 37 37 0 119.827 -0.744 0.004 -0.002 0.279
C9 C10 #9 C11 37 37 37 0 120.104 0.127 0.022 -0.003 -0.411
C11 C10 #9 C9 37 37 37 0 120.104 0.127 0.021 -0.003 -0.411
C9 C10 #9 H10 37 37 5 0 119.978 -0.593 0.022 -0.008 0.250
H10 C10 #9 C9 5 37 37 0 119.978 -0.593 0.004 -0.002 0.279
C11 C10 #9 H10 37 37 5 0 119.918 -0.653 0.021 -0.009 0.250
H10 C10 #9 C11 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279
C6 C11 #10 C10 37 37 37 0 119.459 -0.518 0.023 0.012 -0.411
C10 C11 #10 C6 37 37 37 0 119.459 -0.518 0.021 0.011 -0.411
C6 C11 #10 H11 37 37 5 0 121.183 0.612 0.023 0.009 0.250
H11 C11 #10 C6 5 37 37 0 121.183 0.612 0.005 0.002 0.279
C10 C11 #10 H11 37 37 5 0 119.357 -1.214 0.021 -0.016 0.250
H11 C11 #10 C10 5 37 37 0 119.357 -1.214 0.005 -0.004 0.279
C3 N1 #11 O1 64 45 32 0 116.442 -0.466 0.022 -0.008 0.300
O1 N1 #11 C3 32 45 64 0 116.442 -0.466 0.002 -0.001 0.300
C3 N1 #11 O2 64 45 32 0 116.377 -0.531 0.022 -0.009 0.300
O2 N1 #11 C3 32 45 64 0 116.377 -0.531 0.002 -0.001 0.300
O1 N1 #11 O2 32 45 32 0 127.032 -1.004 0.002 -0.001 0.300
O2 N1 #11 O1 32 45 32 0 127.032 -1.004 0.002 -0.001 0.300
C5 N2 #12 O3 63 45 32 0 115.998 -0.767 0.031 -0.018 0.300
O3 N2 #12 C5 32 45 63 0 115.998 -0.767 0.004 -0.003 0.300
C5 N2 #12 O4 63 45 32 0 118.270 1.505 0.031 0.035 0.300
O4 N2 #12 C5 32 45 63 0 118.270 1.505 0.003 0.004 0.300
O3 N2 #12 O4 32 45 32 0 125.731 -2.305 0.004 -0.008 0.300
O4 N2 #12 O3 32 45 32 0 125.731 -2.305 0.003 -0.005 0.300
C2 S1 #19 C5 63 44 63 0 92.384 3.889 0.001 0.007 0.591
C5 S1 #19 C2 63 44 63 0 92.384 3.889 -0.020 -0.113 0.591
C2 S2 #20 C6 63 18 37 0 106.369 3.634 0.031 0.084 0.300
C6 S2 #20 C2 37 18 63 0 106.369 3.634 -0.001 -0.002 0.300
C2 S2 #20 O5 63 18 32 0 106.491 3.279 0.031 0.076 0.300
O5 S2 #20 C2 32 18 63 0 106.491 3.279 -0.001 -0.002 0.300
C2 S2 #20 O6 63 18 32 0 104.087 0.875 0.031 0.020 0.300
O6 S2 #20 C2 32 18 63 0 104.087 0.875 -0.002 -0.001 0.300
C6 S2 #20 O5 37 18 32 0 108.226 2.946 -0.001 -0.001 0.300
O5 S2 #20 C6 32 18 37 0 108.226 2.946 -0.001 -0.002 0.300
C6 S2 #20 O6 37 18 32 0 109.771 4.491 -0.001 -0.002 0.300
O6 S2 #20 C6 32 18 37 0 109.771 4.491 -0.002 -0.006 0.300
O5 S2 #20 O6 32 18 32 0 120.911 -0.013 -0.001 0.000 0.404
O6 S2 #20 O5 32 18 32 0 120.911 -0.013 -0.002 0.000 0.404
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1118
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 S1 S2 #20 64 63 44 18 1.000 0.001 0.050
C3 C2 S2 S1 #19 64 63 18 44 -1.263 0.002 0.050
S1 C2 S2 C3 #2 44 63 18 64 1.046 0.001 0.050
C2 C3 C4 N1 #11 63 64 64 45 -0.128 0.000 0.040
C2 C3 N1 C4 #3 63 64 45 64 0.141 0.000 0.040
C4 C3 N1 C2 #1 64 64 45 63 -0.143 0.000 0.040
C3 C4 C5 H4 #21 64 64 63 5 0.766 0.000 0.006
C3 C4 H4 C5 #4 64 64 5 63 -0.868 0.000 0.006
C5 C4 H4 C3 #2 63 64 5 64 0.864 0.000 0.006
C4 C5 N2 S1 #19 64 63 45 44 -0.432 0.000 0.050
C4 C5 S1 N2 #12 64 63 44 45 0.376 0.000 0.050
N2 C5 S1 C4 #3 45 63 44 64 -0.404 0.000 0.050
C7 C6 C11 S2 #20 37 37 37 18 2.011 0.003 0.035
C7 C6 S2 C11 #10 37 37 18 37 -1.982 0.003 0.035
C11 C6 S2 C7 #6 37 37 18 37 2.001 0.003 0.035
C6 C7 C8 H7 #22 37 37 37 5 -0.823 0.000 0.015
C6 C7 H7 C8 #7 37 37 5 37 0.836 0.000 0.015
C8 C7 H7 C6 #5 37 37 5 37 -0.822 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.561 0.000 0.015
C7 C8 H8 C9 #8 37 37 5 37 0.561 0.000 0.015
C9 C8 H8 C7 #6 37 37 5 37 -0.560 0.000 0.015
C8 C9 C10 H9 #24 37 37 37 5 -0.593 0.000 0.015
C8 C9 H9 C10 #9 37 37 5 37 0.591 0.000 0.015
C10 C9 H9 C8 #7 37 37 5 37 -0.591 0.000 0.015
C9 C10 C11 H10 #25 37 37 37 5 -0.261 0.000 0.015
C9 C10 H10 C11 #10 37 37 5 37 0.260 0.000 0.015
C11 C10 H10 C9 #8 37 37 5 37 -0.260 0.000 0.015
C6 C11 C10 H11 #26 37 37 37 5 -0.209 0.000 0.015
C6 C11 H11 C10 #9 37 37 5 37 0.213 0.000 0.015
C10 C11 H11 C6 #5 37 37 5 37 -0.209 0.000 0.015
C3 N1 O1 O2 #14 64 45 32 32 -3.696 0.045 0.150
C3 N1 O2 O1 #13 64 45 32 32 3.694 0.045 0.150
O1 N1 O2 C3 #2 32 45 32 64 -4.146 0.057 0.150
C5 N2 O3 O4 #16 63 45 32 32 -0.438 0.001 0.150
C5 N2 O4 O3 #15 63 45 32 32 0.447 0.001 0.150
O3 N2 O4 C5 #4 32 45 32 63 -0.485 0.001 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1639
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 63 64 64 63 0 -2.299 0.011 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 63 64 64 5 0 178.632 0.004 0.000 7.000 0.000
C2 C3 #2 N1 #11 O1 63 64 45 32 0 49.967 1.055 0.000 1.800 0.000
C2 C3 #2 N1 #11 O2 63 64 45 32 0 -134.160 0.926 0.000 1.800 0.000
C2 S1 #19 C5 #4 C4 63 44 63 64 0 1.087 0.003 0.000 7.000 0.000
C2 S1 #19 C5 #4 N2 63 44 63 45 0 -179.351 0.001 0.000 7.000 0.000
C2 S2 #20 C6 #5 C7 63 18 37 37 0 -78.322 -1.215 0.000 -1.200 -0.300
C2 S2 #20 C6 #5 C11 63 18 37 37 0 103.969 -1.380 0.000 -1.200 -0.300
C3 C2 #1 S1 #19 C5 64 63 44 63 0 -2.386 0.012 0.000 7.000 0.000
C3 C2 #1 S2 #20 C6 64 63 18 37 0 -88.756 0.000 0.000 0.000 0.000
C3 C2 #1 S2 #20 O5 64 63 18 32 0 155.972 0.000 0.000 0.000 0.000
C3 C2 #1 S2 #20 O6 64 63 18 32 0 27.169 0.000 0.000 0.000 0.000
C3 C4 #3 C5 #4 N2 64 64 63 45 0 -179.067 0.002 0.000 7.000 0.000
C3 C4 #3 C5 #4 S1 64 64 63 44 0 0.465 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 S1 64 64 63 44 0 3.073 0.020 0.000 7.000 0.000
C4 C3 #2 C2 #1 S2 64 64 63 18 0 -175.575 0.042 0.000 7.000 0.000
C4 C3 #2 N1 #11 O1 64 64 45 32 0 -130.204 1.050 0.000 1.800 0.000
C4 C3 #2 N1 #11 O2 64 64 45 32 0 45.670 0.921 0.000 1.800 0.000
C4 C5 #4 N2 #12 O3 64 63 45 32 0 -1.040 0.001 0.000 1.800 0.000
C4 C5 #4 N2 #12 O4 64 63 45 32 0 178.463 0.001 0.000 1.800 0.000
C5 C4 #3 C3 #2 N1 63 64 64 45 0 177.856 0.010 0.000 7.000 0.000
C5 S1 #19 C2 #1 S2 63 44 63 18 0 176.494 0.026 0.000 7.000 0.000
C6 C7 #6 C8 #7 C9 37 37 37 37 0 0.539 0.001 0.000 7.000 0.000
C6 C7 #6 C8 #7 H8 37 37 37 5 0 179.891 0.000 0.000 7.000 0.000
C6 C11 #10 C10 #9 C9 37 37 37 37 0 -0.745 0.001 0.000 7.000 0.000
C6 C11 #10 C10 #9 H10 37 37 37 5 0 179.556 0.000 0.000 7.000 0.000
C6 S2 #20 C2 #1 S1 37 18 63 44 0 92.658 0.000 0.000 0.000 0.000
C7 C6 #5 C11 #10 C10 37 37 37 37 0 1.749 0.007 0.000 7.000 0.000
C7 C6 #5 C11 #10 H11 37 37 37 5 0 -178.495 0.005 0.000 7.000 0.000
C7 C6 #5 S2 #20 O5 37 37 18 32 0 35.770 -0.701 -0.173 -0.965 -0.610
C7 C6 #5 S2 #20 O6 37 37 18 32 0 169.645 -0.076 -0.173 -0.965 -0.610
C7 C8 #7 C9 #8 C10 37 37 37 37 0 0.451 0.000 0.000 7.000 0.000
C7 C8 #7 C9 #8 H9 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000
C8 C7 #6 C6 #5 C11 37 37 37 37 0 -1.647 0.006 0.000 7.000 0.000
C8 C7 #6 C6 #5 S2 37 37 37 18 0 -179.344 0.001 0.000 7.000 0.000
C8 C9 #8 C10 #9 C11 37 37 37 37 0 -0.348 0.000 0.000 7.000 0.000
C8 C9 #8 C10 #9 H10 37 37 37 5 0 179.351 0.001 0.000 7.000 0.000
C9 C8 #7 C7 #6 H7 37 37 37 5 0 -178.517 0.005 0.000 7.000 0.000
C9 C10 #9 C11 #10 H11 37 37 37 5 0 179.495 0.001 0.000 7.000 0.000
C10 C9 #8 C8 #7 H8 37 37 37 5 0 -178.902 0.003 0.000 7.000 0.000
C10 C11 #10 C6 #5 S2 37 37 37 18 0 179.423 0.001 0.000 7.000 0.000
C11 C6 #5 C7 #6 H7 37 37 37 5 0 177.392 0.014 0.000 7.000 0.000
C11 C6 #5 S2 #20 O5 37 37 18 32 0 -141.938 -0.815 -0.173 -0.965 -0.610
C11 C6 #5 S2 #20 O6 37 37 18 32 0 -8.064 -0.774 -0.173 -0.965 -0.610
C11 C10 #9 C9 #8 H9 37 37 37 5 0 -179.664 0.000 0.000 7.000 0.000
N1 C3 #2 C2 #1 S1 45 64 63 44 0 -177.080 0.018 0.000 7.000 0.000
N1 C3 #2 C2 #1 S2 45 64 63 18 0 4.272 0.039 0.000 7.000 0.000
N1 C3 #2 C4 #3 H4 45 64 64 5 0 -1.213 0.003 0.000 7.000 0.000
N2 C5 #4 C4 #3 H4 45 63 64 5 0 0.006 0.000 0.000 7.000 0.000
O3 N2 #12 C5 #4 S1 32 45 63 44 0 179.462 0.000 0.000 1.800 0.000
O4 N2 #12 C5 #4 S1 32 45 63 44 0 -1.035 0.001 0.000 1.800 0.000
O5 S2 #20 C2 #1 S1 32 18 63 44 0 -22.613 0.000 0.000 0.000 0.000
O6 S2 #20 C2 #1 S1 32 18 63 44 0 -151.417 0.000 0.000 0.000 0.000
S1 C5 #4 C4 #3 H4 44 63 64 5 0 179.538 0.000 0.000 7.000 0.000
S2 C6 #5 C7 #6 H7 18 37 37 5 0 -0.305 0.000 0.000 7.000 0.000
S2 C6 #5 C11 #10 H11 18 37 37 5 0 -0.821 0.001 0.000 7.000 0.000
H7 C7 #6 C8 #7 H8 5 37 37 5 0 0.835 0.001 0.000 7.000 0.000
H8 C8 #7 C9 #8 H9 5 37 37 5 0 0.413 0.000 0.000 7.000 0.000
H9 C9 #8 C10 #9 H10 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000
H10 C10 #9 C11 #10 H11 5 37 37 5 0 -0.204 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.7659
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
51.946 24.286 57.348 -33.063 28.667 -1.006
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #5 C3 #2 3.761 -0.013 0.262 -0.275 -0.046 4.193 0.068
C7 #6 C2 #1 3.505 0.167 0.602 -0.435 0.231 4.193 0.068
C7 #6 C3 #2 4.549 -0.056 0.024 -0.080 -0.856 4.193 0.068
C8 #7 C2 #1 4.746 -0.047 0.013 -0.060 0.228 4.193 0.068
C9 #8 C6 #5 2.782 4.141 6.048 -1.907 0.119 4.193 0.068
C10 #9 C7 #6 2.796 3.938 5.784 -1.845 1.969 4.193 0.068
C11 #10 C2 #1 3.769 -0.016 0.256 -0.272 0.215 4.193 0.068
C11 #10 C3 #2 4.330 -0.065 0.045 -0.110 -0.898 4.193 0.068
C11 #10 C8 #7 2.798 3.911 5.748 -1.837 1.967 4.193 0.068
N1 #11 C5 #4 3.687 -0.011 0.272 -0.284 7.687 4.115 0.069
N1 #11 C6 #5 4.044 -0.069 0.086 -0.155 -0.702 4.115 0.069
N1 #11 C11 #10 4.150 -0.069 0.062 -0.131 -11.397 4.115 0.069
N2 #12 C2 #1 3.875 -0.057 0.148 -0.205 -1.340 4.115 0.069
N2 #12 C3 #2 3.715 -0.022 0.248 -0.270 5.016 4.115 0.069
O1 #13 C2 #1 2.904 1.311 2.260 -0.949 0.964 3.955 0.064
O1 #13 C4 #3 3.478 0.019 0.316 -0.297 5.507 3.955 0.064
O1 #13 C5 #4 4.497 -0.043 0.012 -0.055 -4.557 3.955 0.064
O1 #13 C6 #5 3.464 0.027 0.332 -0.305 0.442 3.955 0.064
O1 #13 C10 #9 4.208 -0.057 0.029 -0.086 6.083 3.955 0.064
O1 #13 C11 #10 3.219 0.280 0.770 -0.490 7.923 3.955 0.064
O2 #14 C2 #1 3.443 0.039 0.356 -0.317 0.816 3.955 0.064
O2 #14 C4 #3 2.926 1.196 2.101 -0.905 6.528 3.955 0.064
O2 #14 C5 #4 4.214 -0.057 0.028 -0.085 -4.860 3.955 0.064
O3 #15 C3 #2 4.204 -0.057 0.029 -0.086 -3.207 3.955 0.064
O3 #15 C4 #3 2.804 1.980 3.167 -1.187 6.807 3.955 0.064
O4 #16 C2 #1 4.429 -0.046 0.015 -0.061 0.848 3.955 0.064
O4 #16 C4 #3 3.595 -0.027 0.212 -0.240 5.330 3.955 0.064
O5 #17 C3 #2 3.914 -0.064 0.074 -0.138 -3.227 3.955 0.064
O5 #17 C5 #4 4.551 -0.041 0.010 -0.051 -5.630 3.955 0.064
O5 #17 C7 #6 3.016 0.802 1.548 -0.746 7.921 3.955 0.064
O5 #17 C8 #7 4.373 -0.049 0.017 -0.067 7.321 3.955 0.064
O5 #17 C11 #10 3.811 -0.061 0.103 -0.164 6.290 3.955 0.064
O6 #18 C3 #2 3.137 0.442 1.020 -0.578 -4.012 3.955 0.064
O6 #18 C4 #3 4.498 -0.043 0.012 -0.055 7.119 3.955 0.064
O6 #18 C7 #6 3.909 -0.064 0.075 -0.139 6.134 3.955 0.064
O6 #18 C10 #9 4.362 -0.050 0.018 -0.068 7.339 3.955 0.064
O6 #18 C11 #10 2.970 0.985 1.807 -0.822 8.040 3.955 0.064
O6 #18 N1 #11 3.034 0.535 1.191 -0.657 -67.264 3.850 0.070
O6 #18 O1 #13 2.927 0.376 0.982 -0.606 37.705 3.620 0.076
O6 #18 O2 #14 3.796 -0.070 0.041 -0.112 29.187 3.620 0.076
S1 #19 C6 #5 3.846 -0.027 0.515 -0.542 0.046 4.286 0.134
S1 #19 C7 #6 3.920 -0.070 0.408 -0.478 1.004 4.286 0.134
S1 #19 C8 #7 5.138 -0.069 0.012 -0.081 0.768 4.286 0.134
S1 #19 C11 #10 5.034 -0.077 0.016 -0.093 0.784 4.286 0.134
S1 #19 N1 #11 3.950 -0.106 0.305 -0.411 -4.786 4.215 0.134
S1 #19 O1 #13 4.486 -0.093 0.034 -0.128 3.046 4.075 0.120
S1 #19 O2 #14 4.767 -0.070 0.015 -0.086 2.868 4.075 0.120
S1 #19 O3 #15 3.840 -0.100 0.254 -0.354 2.664 4.075 0.120
S1 #19 O4 #16 2.918 3.290 5.367 -2.077 3.490 4.075 0.120
S1 #19 O5 #17 3.023 2.152 3.811 -1.659 4.214 4.075 0.120
S1 #19 O6 #18 4.069 -0.120 0.122 -0.242 3.144 4.075 0.120
S2 #20 C4 #3 4.095 -0.133 0.136 -0.269 -12.357 4.100 0.133
S2 #20 C5 #4 4.182 -0.131 0.104 -0.234 9.682 4.100 0.133
S2 #20 C8 #7 4.038 -0.133 0.162 -0.295 -12.529 4.100 0.133
S2 #20 C9 #8 4.551 -0.100 0.034 -0.134 -14.842 4.100 0.133
S2 #20 C10 #9 4.045 -0.133 0.159 -0.291 -12.508 4.100 0.133
S2 #20 N1 #11 3.370 0.303 1.169 -0.865 95.952 4.013 0.139
S2 #20 O1 #13 3.298 0.136 0.853 -0.718 -70.706 3.830 0.136
S2 #20 O2 #14 4.368 -0.090 0.024 -0.114 -53.585 3.830 0.136
H4 #21 C2 #1 3.374 0.000 0.105 -0.105 -0.240 3.793 0.025
H4 #21 N1 #11 2.869 0.236 0.508 -0.272 12.297 3.667 0.028
H4 #21 N2 #12 2.857 0.252 0.532 -0.280 12.335 3.667 0.028
H4 #21 O2 #14 2.890 0.039 0.226 -0.187 -8.810 3.368 0.034
H4 #21 O3 #15 2.649 0.271 0.597 -0.327 -9.596 3.368 0.034
H4 #21 S1 #19 3.614 -0.026 0.127 -0.154 -0.816 3.929 0.044
H7 #22 C2 #1 3.458 -0.012 0.078 -0.090 -0.312 3.793 0.025
H7 #22 C9 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #22 C10 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H7 #22 C11 #10 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025
H7 #22 O5 #17 2.709 0.186 0.470 -0.283 -11.736 3.368 0.034
H7 #22 S1 #19 3.409 0.032 0.256 -0.224 -1.152 3.929 0.044
H7 #22 S2 #20 2.890 0.372 0.859 -0.487 17.421 3.643 0.054
H8 #23 C6 #5 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025
H8 #23 C10 #9 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H8 #23 C11 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H8 #23 H7 #22 2.474 0.057 0.199 -0.141 2.220 2.970 0.022
H9 #24 C6 #5 3.870 -0.024 0.019 -0.043 -0.114 3.793 0.025
H9 #24 C7 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 C11 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 H8 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H10 #25 C6 #5 3.398 -0.004 0.096 -0.101 -0.098 3.793 0.025
H10 #25 C7 #6 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H10 #25 C8 #7 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #25 H9 #24 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H11 #26 C2 #1 3.916 -0.024 0.016 -0.040 -0.276 3.793 0.025
H11 #26 C7 #6 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H11 #26 C8 #7 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H11 #26 C9 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #26 N1 #11 3.756 -0.027 0.020 -0.047 12.578 3.667 0.028
H11 #26 O1 #13 2.764 0.127 0.376 -0.249 -9.206 3.368 0.034
H11 #26 O6 #18 2.579 0.405 0.794 -0.389 -12.317 3.368 0.034
H11 #26 S2 #20 2.911 0.328 0.793 -0.465 17.296 3.643 0.054
H11 #26 H10 #25 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIPDAH10
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 6
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 3
SUBRING 2 has 2 PI electrons
PI PAIR ON SP2-N 6
SUBRING 3 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O41 #1 7 O21 #2 6 O11 #3 6 O31 #4 6
O51 #5 6 N11 #6 40 N31 #7 9 C11 #8 1
C21 #9 3 C41 #10 3 C51 #11 2 C61 #12 2
C12 #13 1 C22 #14 1 C32 #15 1 C42 #16 1
C52 #17 1 H11 #18 5 H21 #19 5 H31 #20 5
H51 #21 5 H12 #22 5 H22 #23 5 H32 #24 5
H42 #25 5 H52 #26 5 H520 #27 5 H322 #28 21
H522 #29 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O41 #1 O=CN O21 #2 OC=N O11 #3 OR O31 #4 OR
O51 #5 OR N11 #6 NC=N N31 #7 N=C C11 #8 CR
C21 #9 C=N C41 #10 C=ON C51 #11 C=C C61 #12 C=C
C12 #13 CR C22 #14 CR C32 #15 CR C42 #16 CR
C52 #17 CR H11 #18 HC H21 #19 HC H31 #20 HC
H51 #21 HC H12 #22 HC H22 #23 HC H32 #24 HC
H42 #25 HC H52 #26 HC H520 #27 HC H322 #28 HOR
H522 #29 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O41 #1 -0.570 O21 #2 -0.430 O11 #3 -0.560 O31 #4 -0.680
O51 #5 -0.680 N11 #6 -0.519 N31 #7 -0.661 C11 #8 0.138
C21 #9 0.650 C41 #10 0.767 C51 #11 -0.136 C61 #12 -0.038
C12 #13 0.649 C22 #14 0.280 C32 #15 0.280 C42 #16 0.280
C52 #17 0.280 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000
H51 #21 0.150 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000
H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.400
H522 #29 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O41 #1 0.000 O21 #2 0.000 O11 #3 0.000 O31 #4 0.000
O51 #5 0.000 N11 #6 0.000 N31 #7 0.000 C11 #8 0.000
C21 #9 0.000 C41 #10 0.000 C51 #11 0.000 C61 #12 0.000
C12 #13 0.000 C22 #14 0.000 C32 #15 0.000 C42 #16 0.000
C52 #17 0.000 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000
H51 #21 0.000 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000
H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.000
H522 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.20477
Bond Stretching 1.66704
Angle Bending 13.71352
Out-of-Plane Bending 0.00228
Stretch-Bend 0.36320
Bond Torsion
Rotatable Bonds 0.04889
Ring Bonds 18.58257
Total Torsion 18.63146
Nonbonded
vdW Repulsion 46.87801
vdW Attraction -30.41708
Net vdW 16.46093
Electrostatic -43.63365
RMS gradient = 1.44E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O41 #1 C41 #10 7 3 0 1.228 1.222 0.006 0.029 12.950
O21 #2 C21 #9 6 3 0 1.362 1.355 0.007 0.023 5.801
O21 #2 C22 #14 6 1 0 1.437 1.418 0.019 0.127 5.047
O11 #3 C12 #13 6 1 0 1.431 1.418 0.013 0.056 5.047
O11 #3 C42 #16 6 1 0 1.442 1.418 0.024 0.202 5.047
O31 #4 C32 #15 6 1 0 1.442 1.418 0.024 0.192 5.047
O31 #4 H322 #28 6 21 0 0.974 0.972 0.002 0.002 7.794
O51 #5 C52 #17 6 1 0 1.416 1.418 -0.002 0.001 5.047
O51 #5 H522 #29 6 21 0 0.974 0.972 0.002 0.001 7.794
N11 #6 C21 #9 40 3 0 1.365 1.370 -0.005 0.011 6.110
N11 #6 C61 #12 40 2 0 1.379 1.370 0.009 0.038 6.110
N11 #6 C12 #13 40 1 0 1.435 1.446 -0.011 0.046 4.922
N31 #7 C21 #9 9 3 0 1.285 1.290 -0.005 0.019 10.077
N31 #7 C41 #10 9 3 1 1.378 1.364 0.014 0.084 6.273
C11 #8 C61 #12 1 2 0 1.499 1.482 0.017 0.091 4.539
C11 #8 H11 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #8 H21 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #8 H31 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #10 C51 #11 3 2 1 1.497 1.468 0.029 0.256 4.565
C51 #11 C61 #12 2 2 0 1.343 1.333 0.010 0.070 9.505
C51 #11 H51 #21 2 5 0 1.082 1.083 -0.001 0.001 5.170
C12 #13 C22 #14 1 1 0 1.521 1.508 0.013 0.052 4.258
C12 #13 H12 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C22 #14 C32 #15 1 1 0 1.517 1.508 0.009 0.023 4.258
C22 #14 H22 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C32 #15 C42 #16 1 1 0 1.529 1.508 0.021 0.135 4.258
C32 #15 H32 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C42 #16 C52 #17 1 1 0 1.534 1.508 0.026 0.194 4.258
C42 #16 H42 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C52 #17 H52 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #17 H520 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.6670
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 O21 #2 C22 3 6 1 0 107.918 108.055 -0.137 0.000 0.923
C12 O11 #3 C42 1 6 1 0 109.064 106.926 2.138 0.118 1.197
C32 O31 #4 H322 1 6 21 0 109.175 106.503 2.672 0.122 0.793
C52 O51 #5 H522 1 6 21 0 108.074 106.503 1.571 0.042 0.793
C21 N11 #6 C61 3 40 2 0 119.498 121.660 -2.162 0.102 0.981
C21 N11 #6 C12 3 40 1 0 110.967 118.319 -7.352 1.255 1.007
C61 N11 #6 C12 2 40 1 0 129.529 118.873 10.656 2.300 0.998
C21 N31 #7 C41 3 9 3 1 116.605 111.488 5.117 0.666 1.204
C61 C11 #8 H11 2 1 5 0 110.604 110.292 0.312 0.001 0.632
C61 C11 #8 H21 2 1 5 0 111.826 110.292 1.534 0.032 0.632
C61 C11 #8 H31 2 1 5 0 110.557 110.292 0.265 0.001 0.632
H11 C11 #8 H21 5 1 5 0 107.540 108.836 -1.296 0.019 0.516
H11 C11 #8 H31 5 1 5 0 108.687 108.836 -0.149 0.000 0.516
H21 C11 #8 H31 5 1 5 0 107.494 108.836 -1.342 0.021 0.516
O21 C21 #9 N11 6 3 40 0 111.451 113.565 -2.114 0.136 1.371
O21 C21 #9 N31 6 3 9 0 121.161 119.478 1.683 0.078 1.275
N11 C21 #9 N31 40 3 9 0 127.386 128.078 -0.692 0.009 0.844
O41 C41 #10 N31 7 3 9 1 123.419 127.084 -3.665 0.346 1.147
O41 C41 #10 C51 7 3 2 1 117.827 122.623 -4.796 0.488 0.936
N31 C41 #10 C51 9 3 2 2 118.753 111.408 7.345 1.257 1.120
C41 C51 #11 C61 3 2 2 1 119.932 111.297 8.635 0.837 0.545
C41 C51 #11 H51 3 2 5 1 116.087 117.291 -1.204 0.016 0.487
C61 C51 #11 H51 2 2 5 0 123.980 121.004 2.976 0.102 0.535
N11 C61 #12 C11 40 2 1 0 120.073 118.515 1.558 0.052 0.982
N11 C61 #12 C51 40 2 2 0 117.816 126.830 -9.014 1.464 0.773
C11 C61 #12 C51 1 2 2 0 122.111 122.141 -0.030 0.000 0.672
O11 C12 #13 N11 6 1 40 0 112.546 110.779 1.767 0.093 1.371
O11 C12 #13 C22 6 1 1 0 109.615 108.133 1.482 0.047 0.992
O11 C12 #13 H12 6 1 5 0 108.415 108.577 -0.162 0.000 0.781
N11 C12 #13 C22 40 1 1 0 102.534 108.678 -6.144 0.975 1.130
N11 C12 #13 H12 40 1 5 0 111.965 109.870 2.095 0.068 0.719
C22 C12 #13 H12 1 1 5 0 111.710 110.549 1.161 0.019 0.636
O21 C22 #14 C12 6 1 1 0 106.941 108.133 -1.192 0.031 0.992
O21 C22 #14 C32 6 1 1 0 113.212 108.133 5.079 0.541 0.992
O21 C22 #14 H22 6 1 5 0 107.515 108.577 -1.062 0.019 0.781
C12 C22 #14 C32 1 1 1 0 104.392 109.608 -5.216 0.526 0.851
C12 C22 #14 H22 1 1 5 0 111.797 110.549 1.248 0.022 0.636
C32 C22 #14 H22 1 1 5 0 112.879 110.549 2.330 0.074 0.636
O31 C32 #15 C22 6 1 1 0 108.703 108.133 0.570 0.007 0.992
O31 C32 #15 C42 6 1 1 0 109.162 108.133 1.029 0.023 0.992
O31 C32 #15 H32 6 1 5 0 106.896 108.577 -1.681 0.049 0.781
C22 C32 #15 C42 1 1 1 0 105.485 109.608 -4.123 0.326 0.851
C22 C32 #15 H32 1 1 5 0 113.573 110.549 3.024 0.125 0.636
C42 C32 #15 H32 1 1 5 0 112.927 110.549 2.379 0.078 0.636
O11 C42 #16 C32 6 1 1 0 106.677 108.133 -1.456 0.047 0.992
O11 C42 #16 C52 6 1 1 0 110.357 108.133 2.224 0.106 0.992
O11 C42 #16 H42 6 1 5 0 106.084 108.577 -2.493 0.108 0.781
C32 C42 #16 C52 1 1 1 0 114.874 109.608 5.266 0.498 0.851
C32 C42 #16 H42 1 1 5 0 111.143 110.549 0.594 0.005 0.636
C52 C42 #16 H42 1 1 5 0 107.381 110.549 -3.168 0.143 0.636
O51 C52 #17 C42 6 1 1 0 111.855 108.133 3.722 0.293 0.992
O51 C52 #17 H52 6 1 5 0 107.846 108.577 -0.731 0.009 0.781
O51 C52 #17 H520 6 1 5 0 107.939 108.577 -0.638 0.007 0.781
C42 C52 #17 H52 1 1 5 0 109.921 110.549 -0.628 0.006 0.636
C42 C52 #17 H520 1 1 5 0 110.080 110.549 -0.469 0.003 0.636
H52 C52 #17 H520 5 1 5 0 109.123 108.836 0.287 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 13.7135
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 O21 #2 C22 3 6 1 0 107.918 -0.137 0.007 -0.001 0.252
C22 O21 #2 C21 1 6 3 0 107.918 -0.137 0.019 0.001 -0.153
C12 O11 #3 C42 1 6 1 0 109.064 2.138 0.013 0.021 0.309
C42 O11 #3 C12 1 6 1 0 109.064 2.138 0.024 0.040 0.309
C32 O31 #4 H322 1 6 21 0 109.175 2.672 0.024 0.040 0.256
H322 O31 #4 C32 21 6 1 0 109.175 2.672 0.002 0.002 0.143
C52 O51 #5 H522 1 6 21 0 108.074 1.571 -0.002 -0.002 0.256
H522 O51 #5 C52 21 6 1 0 108.074 1.571 0.002 0.001 0.143
C21 N11 #6 C61 3 40 2 0 119.498 -2.162 -0.005 0.008 0.300
C61 N11 #6 C21 2 40 3 0 119.498 -2.162 0.009 -0.015 0.300
C21 N11 #6 C12 3 40 1 0 110.967 -7.352 -0.005 0.028 0.300
C12 N11 #6 C21 1 40 3 0 110.967 -7.352 -0.011 0.063 0.300
C61 N11 #6 C12 2 40 1 0 129.529 10.656 0.009 0.075 0.300
C12 N11 #6 C61 1 40 2 0 129.529 10.656 -0.011 -0.091 0.300
C21 N31 #7 C41 3 9 3 1 116.605 5.117 -0.005 -0.020 0.300
C41 N31 #7 C21 3 9 3 1 116.605 5.117 0.014 0.053 0.300
C61 C11 #8 H11 2 1 5 0 110.604 0.312 0.017 0.003 0.234
H11 C11 #8 C61 5 1 2 0 110.604 0.312 0.002 0.000 0.088
C61 C11 #8 H21 2 1 5 0 111.826 1.534 0.017 0.015 0.234
H21 C11 #8 C61 5 1 2 0 111.826 1.534 0.002 0.001 0.088
C61 C11 #8 H31 2 1 5 0 110.557 0.265 0.017 0.003 0.234
H31 C11 #8 C61 5 1 2 0 110.557 0.265 0.002 0.000 0.088
H11 C11 #8 H21 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H21 C11 #8 H11 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H11 C11 #8 H31 5 1 5 0 108.687 -0.149 0.002 0.000 0.115
H31 C11 #8 H11 5 1 5 0 108.687 -0.149 0.002 0.000 0.115
H21 C11 #8 H31 5 1 5 0 107.494 -1.342 0.002 -0.001 0.115
H31 C11 #8 H21 5 1 5 0 107.494 -1.342 0.002 -0.001 0.115
O21 C21 #9 N11 6 3 40 0 111.451 -2.114 0.007 -0.012 0.300
N11 C21 #9 O21 40 3 6 0 111.451 -2.114 -0.005 0.008 0.300
O21 C21 #9 N31 6 3 9 0 121.161 1.683 0.007 0.009 0.300
N31 C21 #9 O21 9 3 6 0 121.161 1.683 -0.005 -0.007 0.300
N11 C21 #9 N31 40 3 9 0 127.386 -0.692 -0.005 0.002 0.260
N31 C21 #9 N11 9 3 40 0 127.386 -0.692 -0.005 0.006 0.680
O41 C41 #10 N31 7 3 9 2 123.419 -3.665 0.006 -0.015 0.300
N31 C41 #10 O41 9 3 7 2 123.419 -3.665 0.014 -0.038 0.300
O41 C41 #10 C51 7 3 2 1 117.827 -4.796 0.006 -0.054 0.794
C51 C41 #10 O41 2 3 7 1 117.827 -4.796 0.029 -0.074 0.214
N31 C41 #10 C51 9 3 2 3 118.753 7.345 0.014 0.077 0.300
C51 C41 #10 N31 2 3 9 3 118.753 7.345 0.029 0.159 0.300
C41 C51 #11 C61 3 2 2 2 119.932 8.635 0.029 0.070 0.112
C61 C51 #11 C41 2 2 3 2 119.932 8.635 0.010 0.034 0.155
C41 C51 #11 H51 3 2 5 1 116.087 -1.204 0.029 -0.023 0.264
H51 C51 #11 C41 5 2 3 1 116.087 -1.204 -0.001 0.001 0.156
C61 C51 #11 H51 2 2 5 0 123.980 2.976 0.010 0.016 0.207
H51 C51 #11 C61 5 2 2 0 123.980 2.976 -0.001 -0.002 0.157
N11 C61 #12 C11 40 2 1 0 120.073 1.558 0.009 0.011 0.300
C11 C61 #12 N11 1 2 40 0 120.073 1.558 0.017 0.020 0.300
N11 C61 #12 C51 40 2 2 0 117.816 -9.014 0.009 -0.082 0.390
C51 C61 #12 N11 2 2 40 0 117.816 -9.014 0.010 -0.067 0.289
C11 C61 #12 C51 1 2 2 0 122.111 -0.030 0.017 0.000 0.203
C51 C61 #12 C11 2 2 1 0 122.111 -0.030 0.010 0.000 0.207
O11 C12 #13 N11 6 1 40 0 112.546 1.767 0.013 0.017 0.300
N11 C12 #13 O11 40 1 6 0 112.546 1.767 -0.011 -0.015 0.300
O11 C12 #13 C22 6 1 1 0 109.615 1.482 0.013 0.020 0.417
C22 C12 #13 O11 1 1 6 0 109.615 1.482 0.013 0.009 0.173
O11 C12 #13 H12 6 1 5 0 108.415 -0.162 0.013 -0.002 0.436
H12 C12 #13 O11 5 1 6 0 108.415 -0.162 0.002 0.000 0.013
N11 C12 #13 C22 40 1 1 0 102.534 -6.144 -0.011 0.052 0.300
C22 C12 #13 N11 1 1 40 0 102.534 -6.144 0.013 -0.061 0.300
N11 C12 #13 H12 40 1 5 0 111.965 2.095 -0.011 -0.020 0.335
H12 C12 #13 N11 5 1 40 0 111.965 2.095 0.002 0.000 0.023
C22 C12 #13 H12 1 1 5 0 111.710 1.161 0.013 0.009 0.227
H12 C12 #13 C22 5 1 1 0 111.710 1.161 0.002 0.000 0.070
O21 C22 #14 C12 6 1 1 0 106.941 -1.192 0.019 -0.024 0.417
C12 C22 #14 O21 1 1 6 0 106.941 -1.192 0.013 -0.007 0.173
O21 C22 #14 C32 6 1 1 0 113.212 5.079 0.019 0.101 0.417
C32 C22 #14 O21 1 1 6 0 113.212 5.079 0.009 0.019 0.173
O21 C22 #14 H22 6 1 5 0 107.515 -1.062 0.019 -0.022 0.436
H22 C22 #14 O21 5 1 6 0 107.515 -1.062 0.003 0.000 0.013
C12 C22 #14 C32 1 1 1 0 104.392 -5.216 0.013 -0.036 0.206
C32 C22 #14 C12 1 1 1 0 104.392 -5.216 0.009 -0.023 0.206
C12 C22 #14 H22 1 1 5 0 111.797 1.248 0.013 0.009 0.227
H22 C22 #14 C12 5 1 1 0 111.797 1.248 0.003 0.001 0.070
C32 C22 #14 H22 1 1 5 0 112.879 2.330 0.009 0.012 0.227
H22 C22 #14 C32 5 1 1 0 112.879 2.330 0.003 0.001 0.070
O31 C32 #15 C22 6 1 1 0 108.703 0.570 0.024 0.014 0.417
C22 C32 #15 O31 1 1 6 0 108.703 0.570 0.009 0.002 0.173
O31 C32 #15 C42 6 1 1 0 109.162 1.029 0.024 0.025 0.417
C42 C32 #15 O31 1 1 6 0 109.162 1.029 0.021 0.010 0.173
O31 C32 #15 H32 6 1 5 0 106.896 -1.681 0.024 -0.043 0.436
H32 C32 #15 O31 5 1 6 0 106.896 -1.681 0.001 0.000 0.013
C22 C32 #15 C42 1 1 1 0 105.485 -4.123 0.009 -0.019 0.206
C42 C32 #15 C22 1 1 1 0 105.485 -4.123 0.021 -0.046 0.206
C22 C32 #15 H32 1 1 5 0 113.573 3.024 0.009 0.015 0.227
H32 C32 #15 C22 5 1 1 0 113.573 3.024 0.001 0.000 0.070
C42 C32 #15 H32 1 1 5 0 112.927 2.379 0.021 0.029 0.227
H32 C32 #15 C42 5 1 1 0 112.927 2.379 0.001 0.000 0.070
O11 C42 #16 C32 6 1 1 0 106.677 -1.456 0.024 -0.037 0.417
C32 C42 #16 O11 1 1 6 0 106.677 -1.456 0.021 -0.014 0.173
O11 C42 #16 C52 6 1 1 0 110.357 2.224 0.024 0.056 0.417
C52 C42 #16 O11 1 1 6 0 110.357 2.224 0.026 0.025 0.173
O11 C42 #16 H42 6 1 5 0 106.084 -2.493 0.024 -0.066 0.436
H42 C42 #16 O11 5 1 6 0 106.084 -2.493 0.003 0.000 0.013
C32 C42 #16 C52 1 1 1 0 114.874 5.266 0.021 0.058 0.206
C52 C42 #16 C32 1 1 1 0 114.874 5.266 0.026 0.070 0.206
C32 C42 #16 H42 1 1 5 0 111.143 0.594 0.021 0.007 0.227
H42 C42 #16 C32 5 1 1 0 111.143 0.594 0.003 0.000 0.070
C52 C42 #16 H42 1 1 5 0 107.381 -3.168 0.026 -0.047 0.227
H42 C42 #16 C52 5 1 1 0 107.381 -3.168 0.003 -0.002 0.070
O51 C52 #17 C42 6 1 1 0 111.855 3.722 -0.002 -0.006 0.417
C42 C52 #17 O51 1 1 6 0 111.855 3.722 0.026 0.042 0.173
O51 C52 #17 H52 6 1 5 0 107.846 -0.731 -0.002 0.001 0.436
H52 C52 #17 O51 5 1 6 0 107.846 -0.731 0.002 0.000 0.013
O51 C52 #17 H520 6 1 5 0 107.939 -0.638 -0.002 0.001 0.436
H520 C52 #17 O51 5 1 6 0 107.939 -0.638 0.002 0.000 0.013
C42 C52 #17 H52 1 1 5 0 109.921 -0.628 0.026 -0.009 0.227
H52 C52 #17 C42 5 1 1 0 109.921 -0.628 0.002 0.000 0.070
C42 C52 #17 H520 1 1 5 0 110.080 -0.469 0.026 -0.007 0.227
H520 C52 #17 C42 5 1 1 0 110.080 -0.469 0.002 0.000 0.070
H52 C52 #17 H520 5 1 5 0 109.123 0.287 0.002 0.000 0.115
H520 C52 #17 H52 5 1 5 0 109.123 0.287 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3632
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C21 N11 C61 C12 #13 3 40 2 1 0.755 0.000 -0.005
C21 N11 C12 C61 #12 3 40 1 2 -0.704 0.000 -0.005
C61 N11 C12 C21 #9 2 40 1 3 0.852 0.000 -0.005
O21 C21 N11 N31 #7 6 3 40 9 0.460 0.001 0.130
O21 C21 N31 N11 #6 6 3 9 40 -0.500 0.001 0.130
N11 C21 N31 O21 #2 40 3 9 6 0.539 0.001 0.130
O41 C41 N31 C51 #11 7 3 9 2 0.180 0.000 0.130
O41 C41 C51 N31 #7 7 3 2 9 -0.169 0.000 0.130
N31 C41 C51 O41 #1 9 3 2 7 0.171 0.000 0.130
C41 C51 C61 H51 #21 3 2 2 5 -0.267 0.000 0.012
C41 C51 H51 C61 #12 3 2 5 2 0.257 0.000 0.012
C61 C51 H51 C41 #10 2 2 5 3 -0.279 0.000 0.012
N11 C61 C11 C51 #11 40 2 1 2 -0.113 0.000 0.020
N11 C61 C51 C11 #8 40 2 2 1 0.111 0.000 0.020
C11 C61 C51 N11 #6 1 2 2 40 -0.116 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O41 C41 #10 N31 #7 C21 7 3 9 3 1 179.482 0.000 0.000 1.800 0.000
O41 C41 #10 C51 #11 C61 7 3 2 2 1 -179.930 0.000 0.362 1.978 0.000
O41 C41 #10 C51 #11 H51 7 3 2 5 1 -0.227 0.000 0.000 2.046 0.000
O21 C21 #9 N11 #6 C61 6 3 40 2 0 179.440 0.000 0.000 3.900 0.000
O21 C21 #9 N11 #6 C12 6 3 40 1 5 0.248 0.000 0.000 3.600 0.000
O21 C21 #9 N31 #7 C41 6 3 9 3 0 -179.424 0.002 0.000 16.000 0.000
O21 C22 #14 C12 #13 O11 6 1 1 6 0 -115.569 2.201 0.408 1.397 0.961
O21 C22 #14 C12 #13 N11 6 1 1 40 5 4.180 1.678 0.200 -0.800 1.500
O21 C22 #14 C12 #13 H12 6 1 1 5 0 124.242 0.865 -0.654 1.072 0.279
O21 C22 #14 C32 #15 O31 6 1 1 6 0 -143.167 1.192 0.408 1.397 0.961
O21 C22 #14 C32 #15 C42 6 1 1 1 0 99.872 1.777 -0.688 1.757 0.477
O21 C22 #14 C32 #15 H32 6 1 1 5 0 -24.318 -0.263 -0.654 1.072 0.279
O11 C12 #13 N11 #6 C21 6 1 40 3 0 114.925 0.246 0.000 0.000 0.250
O11 C12 #13 N11 #6 C61 6 1 40 2 0 -64.163 0.003 0.000 0.000 0.250
O11 C12 #13 C22 #14 C32 6 1 1 1 5 4.665 0.053 0.000 0.000 0.054
O11 C12 #13 C22 #14 H22 6 1 1 5 0 127.003 0.823 -0.654 1.072 0.279
O11 C42 #16 C32 #15 O31 6 1 1 6 0 -94.381 2.167 0.408 1.397 0.961
O11 C42 #16 C32 #15 C22 6 1 1 1 5 22.269 0.038 0.000 0.000 0.054
O11 C42 #16 C32 #15 H32 6 1 1 5 0 146.864 0.429 -0.654 1.072 0.279
O11 C42 #16 C52 #17 O51 6 1 1 6 0 -72.577 1.637 0.408 1.397 0.961
O11 C42 #16 C52 #17 H52 6 1 1 5 0 167.650 0.070 -0.654 1.072 0.279
O11 C42 #16 C52 #17 H520 6 1 1 5 0 47.420 0.062 -0.654 1.072 0.279
O31 C32 #15 C22 #14 C12 6 1 1 1 0 100.898 1.783 -0.688 1.757 0.477
O31 C32 #15 C22 #14 H22 6 1 1 5 0 -20.729 -0.294 -0.654 1.072 0.279
O31 C32 #15 C42 #16 C52 6 1 1 1 0 142.992 0.891 -0.688 1.757 0.477
O31 C32 #15 C42 #16 H42 6 1 1 5 0 20.829 -0.293 -0.654 1.072 0.279
O51 C52 #17 C42 #16 C32 6 1 1 1 0 48.048 0.443 -0.688 1.757 0.477
O51 C52 #17 C42 #16 H42 6 1 1 5 0 172.223 0.028 -0.654 1.072 0.279
N11 C21 #9 O21 #2 C22 40 3 6 1 5 2.603 0.007 0.000 3.600 0.000
N11 C21 #9 N31 #7 C41 40 3 9 3 0 1.206 0.007 0.000 16.000 0.000
N11 C61 #12 C11 #8 H11 40 2 1 5 0 63.001 0.000 0.000 0.000 0.000
N11 C61 #12 C11 #8 H21 40 2 1 5 0 -177.171 0.000 0.000 0.000 0.000
N11 C61 #12 C11 #8 H31 40 2 1 5 0 -57.433 0.000 0.000 0.000 0.000
N11 C61 #12 C51 #11 C41 40 2 2 3 0 -0.169 0.000 0.000 12.000 0.000
N11 C61 #12 C51 #11 H51 40 2 2 5 0 -179.847 0.000 0.000 12.000 0.000
N11 C12 #13 O11 #3 C42 40 1 6 1 0 -103.861 0.166 0.000 0.000 0.200
N11 C12 #13 C22 #14 C32 40 1 1 1 0 124.414 0.296 0.000 0.000 0.300
N11 C12 #13 C22 #14 H22 40 1 1 5 0 -113.248 0.291 0.000 0.000 0.300
N31 C21 #9 O21 #2 C22 9 3 6 1 0 -176.859 0.017 0.000 5.500 0.000
N31 C21 #9 N11 #6 C61 9 3 40 2 0 -1.139 0.002 0.000 3.900 0.000
N31 C21 #9 N11 #6 C12 9 3 40 1 0 179.669 0.000 0.000 3.900 0.000
N31 C41 #10 C51 #11 C61 9 3 2 2 1 0.263 0.777 0.296 1.514 0.481
N31 C41 #10 C51 #11 H51 9 3 2 5 1 179.967 0.000 -0.290 1.519 -0.470
C11 C61 #12 N11 #6 C21 1 2 40 3 0 -179.339 0.000 0.000 3.700 0.000
C11 C61 #12 N11 #6 C12 1 2 40 1 0 -0.318 0.000 0.000 3.700 0.000
C11 C61 #12 C51 #11 C41 1 2 2 3 0 179.700 0.000 0.000 12.000 0.000
C11 C61 #12 C51 #11 H51 1 2 2 5 0 0.022 0.000 0.000 12.000 0.000
C21 O21 #2 C22 #14 C12 3 6 1 1 5 -4.235 0.394 0.000 -0.200 0.400
C21 O21 #2 C22 #14 C32 3 6 1 1 0 -118.650 0.177 -0.547 0.000 0.320
C21 O21 #2 C22 #14 H22 3 6 1 5 0 115.974 -0.140 0.572 0.000 -0.304
C21 N11 #6 C61 #12 C51 3 40 2 2 0 0.532 0.000 0.000 3.700 0.000
C21 N11 #6 C12 #13 C22 3 40 1 1 5 -2.762 0.295 0.000 0.000 0.297
C21 N11 #6 C12 #13 H12 3 40 1 5 0 -122.647 0.249 0.000 0.000 0.250
C21 N31 #7 C41 #10 C51 3 9 3 2 1 -0.723 0.000 0.000 1.800 0.000
C51 C61 #12 N11 #6 C12 2 2 40 1 0 179.554 0.000 0.000 3.700 0.000
C51 C61 #12 C11 #8 H11 2 2 1 5 0 -116.865 -0.720 0.501 -0.410 -0.535
C51 C61 #12 C11 #8 H21 2 2 1 5 0 2.962 -0.032 0.501 -0.410 -0.535
C51 C61 #12 C11 #8 H31 2 2 1 5 0 122.700 -0.707 0.501 -0.410 -0.535
C61 N11 #6 C12 #13 C22 2 40 1 1 0 178.151 0.001 0.000 0.000 0.250
C61 N11 #6 C12 #13 H12 2 40 1 5 0 58.266 0.001 0.000 0.000 0.250
C12 O11 #3 C42 #16 C32 1 6 1 1 5 -19.795 -0.422 0.000 0.243 -0.596
C12 O11 #3 C42 #16 C52 1 6 1 1 0 105.619 1.104 -0.681 0.755 0.755
C12 O11 #3 C42 #16 H42 1 6 1 5 0 -138.367 0.661 0.571 0.319 0.570
C12 C22 #14 C32 #15 C42 1 1 1 1 5 -16.064 1.038 0.144 -0.547 1.126
C12 C22 #14 C32 #15 H32 1 1 1 5 0 -140.253 0.013 0.639 -0.630 0.264
C22 C12 #13 O11 #3 C42 1 1 6 1 5 9.554 -0.553 0.000 0.243 -0.596
C22 C32 #15 O31 #4 H322 1 1 6 21 0 -72.730 0.272 0.000 0.270 0.237
C22 C32 #15 C42 #16 C52 1 1 1 1 0 -100.358 0.953 0.103 0.681 0.332
C22 C32 #15 C42 #16 H42 1 1 1 5 0 137.479 0.009 0.639 -0.630 0.264
C32 C22 #14 C12 #13 H12 1 1 1 5 0 -115.525 -0.071 0.639 -0.630 0.264
C32 C42 #16 C52 #17 H52 1 1 1 5 0 -71.725 -0.124 0.639 -0.630 0.264
C32 C42 #16 C52 #17 H520 1 1 1 5 0 168.044 0.005 0.639 -0.630 0.264
C42 O11 #3 C12 #13 H12 1 6 1 5 0 131.732 0.791 0.571 0.319 0.570
C42 C32 #15 O31 #4 H322 1 1 6 21 0 41.856 0.170 0.000 0.270 0.237
C42 C32 #15 C22 #14 H22 1 1 1 5 0 -137.690 0.009 0.639 -0.630 0.264
C42 C52 #17 O51 #5 H522 1 1 6 21 0 176.327 0.003 0.000 0.270 0.237
C52 C42 #16 C32 #15 H32 1 1 1 5 0 24.237 0.676 0.639 -0.630 0.264
H12 C12 #13 C22 #14 H22 5 1 1 5 0 6.813 0.568 0.284 -1.386 0.314
H22 C22 #14 C32 #15 H32 5 1 1 5 0 98.120 -1.015 0.284 -1.386 0.314
H32 C32 #15 O31 #4 H322 5 1 6 21 0 164.307 0.046 0.596 -0.276 0.346
H32 C32 #15 C42 #16 H42 5 1 1 5 0 -97.926 -1.017 0.284 -1.386 0.314
H42 C42 #16 C52 #17 H52 5 1 1 5 0 52.450 -0.631 0.284 -1.386 0.314
H42 C42 #16 C52 #17 H520 5 1 1 5 0 -67.781 -0.979 0.284 -1.386 0.314
H52 C52 #17 O51 #5 H522 5 1 6 21 0 -62.689 0.219 0.596 -0.276 0.346
H520 C52 #17 O51 #5 H522 5 1 6 21 0 55.084 0.289 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 18.6315
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-27.124 16.461 46.878 -30.417 -43.634 0.049
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O11 #3 O21 #2 3.341 -0.061 0.169 -0.230 17.686 3.558 0.076
O31 #4 O21 #2 3.602 -0.076 0.065 -0.141 19.941 3.558 0.076
O31 #4 O11 #3 3.145 0.012 0.353 -0.341 29.686 3.558 0.076
O51 #5 O21 #2 2.953 0.221 0.733 -0.512 32.332 3.558 0.076
O51 #5 O11 #3 3.010 0.137 0.590 -0.453 30.994 3.558 0.076
N11 #6 O41 #1 3.961 -0.061 0.031 -0.092 24.499 3.717 0.070
N11 #6 O51 #5 3.135 0.164 0.614 -0.449 36.798 3.742 0.071
N31 #7 O51 #5 3.484 -0.062 0.146 -0.208 42.230 3.682 0.073
C11 #8 O11 #3 3.238 0.075 0.442 -0.366 -7.816 3.771 0.068
C11 #8 N31 #7 4.328 -0.050 0.016 -0.066 -6.930 3.867 0.069
C21 #9 O41 #1 3.411 -0.021 0.233 -0.255 -26.659 3.776 0.066
C21 #9 O11 #3 3.301 0.045 0.380 -0.335 -27.051 3.799 0.067
C21 #9 O51 #5 2.925 0.728 1.458 -0.730 -49.330 3.799 0.067
C21 #9 C11 #8 3.746 -0.058 0.137 -0.195 5.894 3.961 0.068
C41 #10 O21 #2 3.542 -0.050 0.162 -0.212 -22.857 3.799 0.067
C41 #10 O51 #5 4.142 -0.054 0.022 -0.076 -41.299 3.799 0.067
C41 #10 N11 #6 2.735 2.685 4.152 -1.467 -35.590 3.938 0.070
C41 #10 C11 #8 3.863 -0.066 0.093 -0.160 6.743 3.961 0.068
C51 #11 O21 #2 4.032 -0.061 0.046 -0.107 4.744 3.936 0.063
C51 #11 O11 #3 4.345 -0.048 0.017 -0.065 5.737 3.936 0.063
C51 #11 O51 #5 4.313 -0.050 0.019 -0.069 7.018 3.936 0.063
C51 #11 C21 #9 2.678 4.680 6.741 -2.061 -8.046 4.095 0.067
C61 #12 O41 #1 3.545 -0.022 0.211 -0.233 1.508 3.916 0.061
C61 #12 O21 #2 3.544 -0.016 0.232 -0.248 1.138 3.936 0.063
C61 #12 O11 #3 3.137 0.398 0.944 -0.547 1.672 3.936 0.063
C61 #12 O51 #5 3.877 -0.062 0.076 -0.138 2.196 3.936 0.063
C61 #12 N31 #7 2.830 2.176 3.447 -1.271 2.184 4.015 0.066
C12 #13 O31 #4 3.217 0.094 0.475 -0.381 -33.643 3.771 0.068
C12 #13 O51 #5 3.320 0.018 0.329 -0.312 -43.500 3.771 0.068
C12 #13 N31 #7 3.555 -0.041 0.199 -0.240 -29.639 3.867 0.069
C12 #13 C11 #8 3.050 0.676 1.387 -0.711 7.208 3.938 0.068
C12 #13 C41 #10 4.144 -0.063 0.038 -0.101 39.399 3.961 0.068
C12 #13 C51 #11 3.713 -0.031 0.213 -0.244 -5.825 4.075 0.067
C22 #14 O51 #5 3.239 0.075 0.440 -0.366 -19.225 3.771 0.068
C22 #14 N31 #7 3.490 -0.021 0.249 -0.271 -13.022 3.867 0.069
C22 #14 C11 #8 4.486 -0.045 0.012 -0.058 2.833 3.938 0.068
C22 #14 C41 #10 4.508 -0.045 0.013 -0.058 15.638 3.961 0.068
C22 #14 C51 #11 4.566 -0.048 0.015 -0.063 -2.732 4.075 0.067
C22 #14 C61 #12 3.671 -0.018 0.244 -0.263 -0.716 4.075 0.067
C32 #15 O51 #5 2.920 0.677 1.389 -0.712 -15.964 3.771 0.068
C32 #15 N11 #6 3.366 0.074 0.447 -0.373 -10.598 3.914 0.070
C32 #15 C21 #9 3.373 0.100 0.485 -0.385 13.242 3.961 0.068
C32 #15 C61 #12 4.641 -0.044 0.012 -0.057 -0.757 4.075 0.067
C42 #16 O21 #2 3.285 0.039 0.373 -0.333 -8.991 3.771 0.068
C42 #16 N11 #6 3.239 0.216 0.695 -0.478 -11.007 3.914 0.070
C42 #16 C21 #9 3.668 -0.046 0.178 -0.224 16.255 3.961 0.068
C42 #16 C61 #12 4.212 -0.064 0.043 -0.107 -0.833 4.075 0.067
C52 #17 O21 #2 3.678 -0.067 0.093 -0.160 -10.724 3.771 0.068
C52 #17 O31 #4 3.719 -0.068 0.081 -0.149 -12.583 3.771 0.068
C52 #17 N11 #6 3.633 -0.049 0.178 -0.227 -13.105 3.914 0.070
C52 #17 C21 #9 3.830 -0.065 0.104 -0.169 15.575 3.961 0.068
C52 #17 C61 #12 4.383 -0.057 0.026 -0.082 -0.801 4.075 0.067
C52 #17 C12 #13 3.303 0.152 0.577 -0.425 13.499 3.938 0.068
C52 #17 C22 #14 3.385 0.072 0.435 -0.363 5.684 3.938 0.068
H11 #18 O11 #3 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H11 #18 N11 #6 2.828 0.202 0.468 -0.266 0.000 3.563 0.030
H11 #18 C51 #11 3.186 0.054 0.206 -0.153 0.000 3.793 0.025
H11 #18 C12 #13 3.070 0.039 0.197 -0.158 0.000 3.599 0.028
H21 #19 N11 #6 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030
H21 #19 C51 #11 2.624 0.987 1.517 -0.530 0.000 3.793 0.025
H31 #20 O11 #3 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H31 #20 N11 #6 2.791 0.250 0.540 -0.290 0.000 3.563 0.030
H31 #20 C51 #11 3.217 0.041 0.184 -0.143 0.000 3.793 0.025
H31 #20 C12 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H51 #21 O41 #1 2.548 0.345 0.717 -0.372 -8.197 3.280 0.036
H51 #21 N11 #6 3.346 -0.024 0.066 -0.090 -5.710 3.563 0.030
H51 #21 N31 #7 3.420 -0.031 0.040 -0.071 -7.117 3.489 0.031
H51 #21 C11 #8 2.770 0.307 0.613 -0.307 1.831 3.599 0.028
H51 #21 C21 #9 3.755 -0.026 0.018 -0.044 8.508 3.633 0.027
H51 #21 H21 #19 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H12 #22 O21 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035
H12 #22 O31 #4 3.542 -0.031 0.016 -0.047 0.000 3.325 0.035
H12 #22 C11 #8 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H12 #22 C21 #9 3.082 0.046 0.206 -0.160 0.000 3.633 0.027
H12 #22 C61 #12 2.905 0.288 0.565 -0.277 0.000 3.793 0.025
H12 #22 C32 #15 3.129 0.018 0.158 -0.140 0.000 3.599 0.028
H12 #22 C42 #16 3.143 0.014 0.150 -0.136 0.000 3.599 0.028
H12 #22 H31 #20 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H22 #23 O11 #3 3.209 -0.034 0.055 -0.089 0.000 3.325 0.035
H22 #23 O31 #4 2.468 0.630 1.116 -0.486 0.000 3.325 0.035
H22 #23 N11 #6 3.023 0.049 0.223 -0.173 0.000 3.563 0.030
H22 #23 C21 #9 2.956 0.120 0.330 -0.210 0.000 3.633 0.027
H22 #23 C42 #16 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H22 #23 H12 #22 2.336 0.169 0.374 -0.205 0.000 2.970 0.022
H32 #24 O21 #2 2.586 0.329 0.689 -0.360 0.000 3.325 0.035
H32 #24 O11 #3 3.297 -0.035 0.039 -0.075 0.000 3.325 0.035
H32 #24 O51 #5 2.790 0.079 0.300 -0.221 0.000 3.325 0.035
H32 #24 C21 #9 3.648 -0.027 0.026 -0.053 0.000 3.633 0.027
H32 #24 C12 #13 3.300 -0.016 0.083 -0.099 0.000 3.599 0.028
H32 #24 C52 #17 2.676 0.490 0.873 -0.383 0.000 3.599 0.028
H32 #24 H22 #23 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022
H42 #25 O31 #4 2.459 0.657 1.154 -0.497 0.000 3.325 0.035
H42 #25 O51 #5 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H42 #25 C12 #13 3.157 0.010 0.142 -0.132 0.000 3.599 0.028
H42 #25 C22 #14 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028
H42 #25 H32 #24 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H52 #26 O11 #3 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035
H52 #26 C32 #15 2.931 0.120 0.333 -0.213 0.000 3.599 0.028
H52 #26 H32 #24 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022
H52 #26 H42 #25 2.415 0.095 0.260 -0.165 0.000 2.970 0.022
H520 #27 O11 #3 2.611 0.284 0.622 -0.338 0.000 3.325 0.035
H520 #27 C12 #13 3.698 -0.027 0.020 -0.047 0.000 3.599 0.028
H520 #27 C32 #15 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028
H520 #27 H42 #25 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H322 #28 C12 #13 3.051 -0.024 0.081 -0.105 27.806 3.276 0.033
H322 #28 C22 #14 2.679 0.131 0.375 -0.244 10.221 3.276 0.033
H322 #28 C42 #16 2.465 0.493 0.910 -0.417 11.090 3.276 0.033
H322 #28 H22 #23 2.691 -0.020 0.034 -0.054 0.000 2.792 0.021
H322 #28 H32 #24 2.849 -0.021 0.016 -0.037 0.000 2.792 0.021
H322 #28 H42 #25 2.296 0.075 0.226 -0.151 0.000 2.792 0.021
H522 #29 C21 #9 3.602 -0.026 0.010 -0.037 23.644 3.299 0.033
H522 #29 C42 #16 3.279 -0.033 0.033 -0.066 8.378 3.276 0.033
H522 #29 H52 #26 2.297 0.074 0.224 -0.150 0.000 2.792 0.021
H522 #29 H520 #27 2.250 0.110 0.282 -0.172 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIPDIP10
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N7 #1 81 N8 #2 81 N9 #3 56 N10 #4 34
C13 #5 80 C14 #6 78 C15 #7 78 C16 #8 1
C17 #9 1 H5 #10 36 H6 #11 36 H7 #12 36
H8 #13 36 H9 #14 5 H10 #15 5 H11 #16 5
H14 #17 36 H15 #18 36 H16 #19 36 H17 #20 5
H18 #21 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N7 #1 NIM+ N8 #2 NIM+ N9 #3 NGD+ N10 #4 NR+
C13 #5 CIM+ C14 #6 C5 C15 #7 C5 C16 #8 CR
C17 #9 CR H5 #10 HIM+ H6 #11 HIM+ H7 #12 HGD+
H8 #13 HGD+ H9 #14 HC H10 #15 HC H11 #16 HC
H14 #17 HNR+ H15 #18 HNR+ H16 #19 HNR+ H17 #20 HC
H18 #21 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N7 #1 -0.867 N8 #2 -0.867 N9 #3 -0.837 N10 #4 -0.853
C13 #5 1.070 C14 #6 0.200 C15 #7 0.182 C16 #8 0.168
C17 #9 0.503 H5 #10 0.450 H6 #11 0.450 H7 #12 0.450
H8 #13 0.450 H9 #14 0.150 H10 #15 0.000 H11 #16 0.000
H14 #17 0.450 H15 #18 0.450 H16 #19 0.450 H17 #20 0.000
H18 #21 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N7 #1 0.333 N8 #2 0.333 N9 #3 0.333 N10 #4 1.000
C13 #5 0.000 C14 #6 0.000 C15 #7 0.000 C16 #8 0.000
C17 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000
H8 #13 0.000 H9 #14 0.000 H10 #15 0.000 H11 #16 0.000
H14 #17 0.000 H15 #18 0.000 H16 #19 0.000 H17 #20 0.000
H18 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -35.68081
Bond Stretching 1.27195
Angle Bending 3.81974
Out-of-Plane Bending 0.09091
Stretch-Bend 0.30165
Bond Torsion
Rotatable Bonds -1.64748
Ring Bonds 0.21412
Total Torsion -1.43336
Nonbonded
vdW Repulsion 10.61767
vdW Attraction -8.97663
Net vdW 1.64103
Electrostatic -41.37273
RMS gradient = 1.81E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N7 #1 C13 #5 81 80 0 1.325 1.335 -0.010 0.063 8.237
N7 #1 C15 #7 81 78 0 1.394 1.381 0.013 0.060 5.046
N7 #1 H5 #10 81 36 0 1.015 1.016 -0.001 0.000 6.980
N8 #2 C13 #5 81 80 0 1.317 1.335 -0.018 0.189 8.237
N8 #2 C14 #6 81 78 0 1.375 1.381 -0.006 0.015 5.046
N8 #2 H6 #11 81 36 0 1.016 1.016 0.000 0.000 6.980
N9 #3 C13 #5 56 80 0 1.324 1.357 -0.033 0.558 6.470
N9 #3 H7 #12 56 36 0 1.014 1.017 -0.003 0.004 6.490
N9 #3 H8 #13 56 36 0 1.013 1.017 -0.004 0.009 6.490
N10 #4 C17 #9 34 1 0 1.490 1.480 0.010 0.028 3.844
N10 #4 H14 #17 34 36 0 1.034 1.028 0.006 0.016 6.163
N10 #4 H15 #18 34 36 0 1.032 1.028 0.004 0.007 6.163
N10 #4 H16 #19 34 36 0 1.029 1.028 0.001 0.000 6.163
C14 #6 C15 #7 78 78 0 1.378 1.374 0.004 0.006 5.573
C14 #6 H9 #14 78 5 0 1.077 1.080 -0.003 0.003 5.506
C15 #7 C16 #8 78 1 0 1.487 1.465 0.022 0.152 4.593
C16 #8 C17 #9 1 1 0 1.531 1.508 0.023 0.151 4.258
C16 #8 H10 #15 1 5 0 1.097 1.093 0.004 0.005 4.766
C16 #8 H11 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #9 H17 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C17 #9 H18 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.2720
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C13 N7 #1 C15 80 81 78 0 110.884 110.556 0.328 0.002 0.957
C13 N7 #1 H5 80 81 36 0 122.341 124.787 -2.446 0.077 0.575
C15 N7 #1 H5 78 81 36 0 126.470 124.658 1.812 0.041 0.578
C13 N8 #2 C14 80 81 78 0 110.507 110.556 -0.049 0.000 0.957
C13 N8 #2 H6 80 81 36 0 124.162 124.787 -0.625 0.005 0.575
C14 N8 #2 H6 78 81 36 0 125.174 124.658 0.516 0.003 0.578
C13 N9 #3 H7 80 56 36 0 121.087 120.000 1.087 0.016 0.625
C13 N9 #3 H8 80 56 36 0 122.053 120.000 2.053 0.057 0.625
H7 N9 #3 H8 36 56 36 0 116.836 117.534 -0.698 0.005 0.450
C17 N10 #4 H14 1 34 36 0 109.845 111.206 -1.361 0.024 0.576
C17 N10 #4 H15 1 34 36 0 112.955 111.206 1.749 0.038 0.576
C17 N10 #4 H16 1 34 36 0 114.458 111.206 3.252 0.131 0.576
H14 N10 #4 H15 36 34 36 0 104.978 107.787 -2.809 0.102 0.578
H14 N10 #4 H16 36 34 36 0 105.607 107.787 -2.180 0.061 0.578
H15 N10 #4 H16 36 34 36 0 108.327 107.787 0.540 0.004 0.578
N7 C13 #5 N8 81 80 81 0 107.136 108.609 -1.473 0.058 1.205
N7 C13 #5 N9 81 80 56 0 126.538 126.038 0.500 0.005 1.003
N8 C13 #5 N9 81 80 56 0 126.326 126.038 0.288 0.002 1.003
N8 C14 #6 C15 81 78 78 0 106.905 105.130 1.775 0.089 1.302
N8 C14 #6 H9 81 78 5 0 118.129 109.881 8.248 0.762 0.542
C15 C14 #6 H9 78 78 5 0 134.954 128.000 6.954 0.551 0.546
N7 C15 #7 C14 81 78 78 0 104.449 105.130 -0.681 0.013 1.302
N7 C15 #7 C16 81 78 1 0 123.587 121.477 2.110 0.090 0.938
C14 C15 #7 C16 78 78 1 0 131.842 130.960 0.882 0.013 0.744
C15 C16 #8 C17 78 1 1 0 114.245 109.850 4.395 0.415 1.012
C15 C16 #8 H10 78 1 5 0 106.436 109.078 -2.642 0.100 0.640
C15 C16 #8 H11 78 1 5 0 109.306 109.078 0.228 0.001 0.640
C17 C16 #8 H10 1 1 5 0 108.587 110.549 -1.962 0.054 0.636
C17 C16 #8 H11 1 1 5 0 110.955 110.549 0.406 0.002 0.636
H10 C16 #8 H11 5 1 5 0 106.963 108.836 -1.873 0.040 0.516
N10 C17 #9 C16 34 1 1 0 112.705 106.493 6.212 0.954 1.179
N10 C17 #9 H17 34 1 5 0 106.880 106.224 0.656 0.008 0.872
N10 C17 #9 H18 34 1 5 0 105.180 106.224 -1.044 0.021 0.872
C16 C17 #9 H17 1 1 5 0 112.796 110.549 2.247 0.069 0.636
C16 C17 #9 H18 1 1 5 0 109.897 110.549 -0.652 0.006 0.636
H17 C17 #9 H18 5 1 5 0 109.034 108.836 0.198 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 3.8197
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C13 N7 #1 C15 80 81 78 0 110.884 0.328 -0.010 -0.004 0.419
C15 N7 #1 C13 78 81 80 0 110.884 0.328 0.013 0.004 0.366
C13 N7 #1 H5 80 81 36 0 122.341 -2.446 -0.010 0.026 0.422
H5 N7 #1 C13 36 81 80 0 122.341 -2.446 -0.001 0.000 0.018
C15 N7 #1 H5 78 81 36 0 126.470 1.812 0.013 0.022 0.368
H5 N7 #1 C15 36 81 78 0 126.470 1.812 -0.001 0.000 0.021
C13 N8 #2 C14 80 81 78 0 110.507 -0.049 -0.018 0.001 0.419
C14 N8 #2 C13 78 81 80 0 110.507 -0.049 -0.006 0.000 0.366
C13 N8 #2 H6 80 81 36 0 124.162 -0.625 -0.018 0.012 0.422
H6 N8 #2 C13 36 81 80 0 124.162 -0.625 0.000 0.000 0.018
C14 N8 #2 H6 78 81 36 0 125.174 0.516 -0.006 -0.003 0.368
H6 N8 #2 C14 36 81 78 0 125.174 0.516 0.000 0.000 0.021
C13 N9 #3 H7 80 56 36 0 121.087 1.087 -0.033 -0.027 0.300
H7 N9 #3 C13 36 56 80 0 121.087 1.087 -0.003 -0.001 0.100
C13 N9 #3 H8 80 56 36 0 122.053 2.053 -0.033 -0.052 0.300
H8 N9 #3 C13 36 56 80 0 122.053 2.053 -0.004 -0.002 0.100
H7 N9 #3 H8 36 56 36 0 116.836 -0.698 -0.003 0.001 0.101
H8 N9 #3 H7 36 56 36 0 116.836 -0.698 -0.004 0.001 0.101
C17 N10 #4 H14 1 34 36 0 109.845 -1.361 0.010 -0.006 0.160
H14 N10 #4 C17 36 34 1 0 109.845 -1.361 0.006 0.000 -0.009
C17 N10 #4 H15 1 34 36 0 112.955 1.749 0.010 0.007 0.160
H15 N10 #4 C17 36 34 1 0 112.955 1.749 0.004 0.000 -0.009
C17 N10 #4 H16 1 34 36 0 114.458 3.252 0.010 0.013 0.160
H16 N10 #4 C17 36 34 1 0 114.458 3.252 0.001 0.000 -0.009
H14 N10 #4 H15 36 34 36 0 104.978 -2.809 0.006 -0.004 0.087
H15 N10 #4 H14 36 34 36 0 104.978 -2.809 0.004 -0.002 0.087
H14 N10 #4 H16 36 34 36 0 105.607 -2.180 0.006 -0.003 0.087
H16 N10 #4 H14 36 34 36 0 105.607 -2.180 0.001 0.000 0.087
H15 N10 #4 H16 36 34 36 0 108.327 0.540 0.004 0.000 0.087
H16 N10 #4 H15 36 34 36 0 108.327 0.540 0.001 0.000 0.087
N7 C13 #5 N8 81 80 81 0 107.136 -1.473 -0.010 0.028 0.732
N8 C13 #5 N7 81 80 81 0 107.136 -1.473 -0.018 0.048 0.732
N7 C13 #5 N9 81 80 56 0 126.538 0.500 -0.010 -0.004 0.300
N9 C13 #5 N7 56 80 81 0 126.538 0.500 -0.033 -0.013 0.300
N8 C13 #5 N9 81 80 56 0 126.326 0.288 -0.018 -0.004 0.300
N9 C13 #5 N8 56 80 81 0 126.326 0.288 -0.033 -0.007 0.300
N8 C14 #6 C15 81 78 78 0 106.905 1.775 -0.006 -0.009 0.314
C15 C14 #6 N8 78 78 81 0 106.905 1.775 0.004 -0.007 -0.398
N8 C14 #6 H9 81 78 5 0 118.129 8.248 -0.006 -0.033 0.250
H9 C14 #6 N8 5 78 81 0 118.129 8.248 -0.003 -0.004 0.083
C15 C14 #6 H9 78 78 5 0 134.954 6.954 0.004 0.017 0.250
H9 C14 #6 C15 5 78 78 0 134.954 6.954 -0.003 -0.013 0.279
N7 C15 #7 C14 81 78 78 0 104.449 -0.681 0.013 -0.007 0.314
C14 C15 #7 N7 78 78 81 0 104.449 -0.681 0.004 0.003 -0.398
N7 C15 #7 C16 81 78 1 0 123.587 2.110 0.013 0.021 0.300
C16 C15 #7 N7 1 78 81 0 123.587 2.110 0.022 0.035 0.300
C14 C15 #7 C16 78 78 1 0 131.842 0.882 0.004 0.003 0.300
C16 C15 #7 C14 1 78 78 0 131.842 0.882 0.022 0.015 0.300
C15 C16 #8 C17 78 1 1 0 114.245 4.395 0.022 0.073 0.300
C17 C16 #8 C15 1 1 78 0 114.245 4.395 0.023 0.075 0.300
C15 C16 #8 H10 78 1 5 0 106.436 -2.642 0.022 -0.044 0.300
H10 C16 #8 C15 5 1 78 0 106.436 -2.642 0.004 -0.003 0.100
C15 C16 #8 H11 78 1 5 0 109.306 0.228 0.022 0.004 0.300
H11 C16 #8 C15 5 1 78 0 109.306 0.228 0.003 0.000 0.100
C17 C16 #8 H10 1 1 5 0 108.587 -1.962 0.023 -0.025 0.227
H10 C16 #8 C17 5 1 1 0 108.587 -1.962 0.004 -0.001 0.070
C17 C16 #8 H11 1 1 5 0 110.955 0.406 0.023 0.005 0.227
H11 C16 #8 C17 5 1 1 0 110.955 0.406 0.003 0.000 0.070
H10 C16 #8 H11 5 1 5 0 106.963 -1.873 0.004 -0.002 0.115
H11 C16 #8 H10 5 1 5 0 106.963 -1.873 0.003 -0.002 0.115
N10 C17 #9 C16 34 1 1 0 112.705 6.212 0.010 0.070 0.436
C16 C17 #9 N10 1 1 34 0 112.705 6.212 0.023 0.084 0.236
N10 C17 #9 H17 34 1 5 0 106.880 0.656 0.010 0.006 0.342
H17 C17 #9 N10 5 1 34 0 106.880 0.656 0.001 0.000 -0.003
N10 C17 #9 H18 34 1 5 0 105.180 -1.044 0.010 -0.009 0.342
H18 C17 #9 N10 5 1 34 0 105.180 -1.044 0.001 0.000 -0.003
C16 C17 #9 H17 1 1 5 0 112.796 2.247 0.023 0.029 0.227
H17 C17 #9 C16 5 1 1 0 112.796 2.247 0.001 0.001 0.070
C16 C17 #9 H18 1 1 5 0 109.897 -0.652 0.023 -0.008 0.227
H18 C17 #9 C16 5 1 1 0 109.897 -0.652 0.001 0.000 0.070
H17 C17 #9 H18 5 1 5 0 109.034 0.198 0.001 0.000 0.115
H18 C17 #9 H17 5 1 5 0 109.034 0.198 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3016
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C13 N7 C15 H5 #10 80 81 78 36 -5.040 0.009 0.016
C13 N7 H5 C15 #7 80 81 36 78 5.575 0.011 0.016
C15 N7 H5 C13 #5 78 81 36 80 -5.858 0.012 0.016
C13 N8 C14 H6 #11 80 81 78 36 3.613 0.005 0.016
C13 N8 H6 C14 #6 80 81 36 78 -4.091 0.006 0.016
C14 N8 H6 C13 #5 78 81 36 80 4.141 0.006 0.016
C13 N9 H7 H8 #13 80 56 36 36 1.585 0.001 0.020
C13 N9 H8 H7 #12 80 56 36 36 -1.601 0.001 0.020
H7 N9 H8 C13 #5 36 56 36 80 1.521 0.001 0.020
N7 C13 N8 N9 #3 81 80 81 56 -0.147 0.000 0.080
N7 C13 N9 N8 #2 81 80 56 81 0.174 0.000 0.080
N8 C13 N9 N7 #1 81 80 56 81 -0.174 0.000 0.080
N8 C14 C15 H9 #14 81 78 78 5 0.965 0.001 0.046
N8 C14 H9 C15 #7 81 78 5 78 -1.047 0.001 0.046
C15 C14 H9 N8 #2 78 78 5 81 1.305 0.002 0.046
N7 C15 C14 C16 #8 81 78 78 1 -2.982 0.009 0.045
N7 C15 C16 C14 #6 81 78 1 78 3.466 0.012 0.045
C14 C15 C16 N7 #1 78 78 1 81 -3.877 0.015 0.045
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N7 C13 #5 N8 #2 C14 81 80 81 78 0 -3.610 0.016 0.000 4.000 0.000
N7 C13 #5 N8 #2 H6 81 80 81 36 0 -179.242 0.001 0.000 4.000 0.000
N7 C13 #5 N9 #3 H7 81 80 56 36 0 179.287 0.001 0.000 4.800 0.000
N7 C13 #5 N9 #3 H8 81 80 56 36 0 1.157 0.002 0.000 4.800 0.000
N7 C15 #7 C14 #6 N8 81 78 78 81 0 -1.326 0.004 0.000 7.000 0.000
N7 C15 #7 C14 #6 H9 81 78 78 5 0 177.309 0.015 0.000 7.000 0.000
N7 C15 #7 C16 #8 C17 81 78 1 1 0 77.625 0.000 0.000 0.000 0.000
N7 C15 #7 C16 #8 H10 81 78 1 5 0 -42.198 0.000 0.000 0.000 0.000
N7 C15 #7 C16 #8 H11 81 78 1 5 0 -157.390 0.000 0.000 0.000 0.000
N8 C13 #5 N7 #1 C15 81 80 81 78 0 2.742 0.009 0.000 4.000 0.000
N8 C13 #5 N7 #1 H5 81 80 81 36 0 176.774 0.013 0.000 4.000 0.000
N8 C13 #5 N9 #3 H7 81 80 56 36 0 -0.930 0.001 0.000 4.800 0.000
N8 C13 #5 N9 #3 H8 81 80 56 36 0 -179.060 0.001 0.000 4.800 0.000
N8 C14 #6 C15 #7 C16 81 78 78 1 0 -177.323 0.015 0.000 7.000 0.000
N9 C13 #5 N7 #1 C15 56 80 81 78 0 -177.440 0.008 0.000 4.000 0.000
N9 C13 #5 N7 #1 H5 56 80 81 36 0 -3.409 0.014 0.000 4.000 0.000
N9 C13 #5 N8 #2 C14 56 80 81 78 0 176.572 0.014 0.000 4.000 0.000
N9 C13 #5 N8 #2 H6 56 80 81 36 0 0.940 0.001 0.000 4.000 0.000
N10 C17 #9 C16 #8 C15 34 1 1 78 0 85.023 0.111 0.000 0.000 0.300
N10 C17 #9 C16 #8 H10 34 1 1 5 0 -156.368 0.037 0.692 -0.530 0.278
N10 C17 #9 C16 #8 H11 34 1 1 5 0 -39.084 0.479 0.692 -0.530 0.278
C13 N7 #1 C15 #7 C14 80 81 78 78 0 -0.833 0.001 0.000 4.000 0.000
C13 N7 #1 C15 #7 C16 80 81 78 1 0 175.587 0.024 0.000 4.000 0.000
C13 N8 #2 C14 #6 C15 80 81 78 78 0 3.111 0.012 0.000 4.000 0.000
C13 N8 #2 C14 #6 H9 80 81 78 5 0 -175.794 0.022 0.000 4.000 0.000
C14 C15 #7 N7 #1 H5 78 78 81 36 0 -174.561 0.036 0.000 4.000 0.000
C14 C15 #7 C16 #8 C17 78 78 1 1 0 -107.030 0.000 0.000 0.000 0.000
C14 C15 #7 C16 #8 H10 78 78 1 5 0 133.147 0.000 0.000 0.000 0.000
C14 C15 #7 C16 #8 H11 78 78 1 5 0 17.955 0.000 0.000 0.000 0.000
C15 C14 #6 N8 #2 H6 78 78 81 36 0 178.690 0.002 0.000 4.000 0.000
C15 C16 #8 C17 #9 H17 78 1 1 5 0 -36.127 0.103 0.000 0.000 0.300
C15 C16 #8 C17 #9 H18 78 1 1 5 0 -158.021 0.089 0.000 0.000 0.300
C16 C15 #7 N7 #1 H5 1 78 81 36 0 1.859 0.004 0.000 4.000 0.000
C16 C15 #7 C14 #6 H9 1 78 78 5 0 1.313 0.004 0.000 7.000 0.000
C16 C17 #9 N10 #4 H14 1 1 34 36 0 175.348 0.003 0.000 0.000 0.187
C16 C17 #9 N10 #4 H15 1 1 34 36 0 58.524 0.000 0.000 0.000 0.187
C16 C17 #9 N10 #4 H16 1 1 34 36 0 -66.073 0.005 0.000 0.000 0.187
H6 N8 #2 C14 #6 H9 36 81 78 5 0 -0.216 0.000 0.000 4.000 0.000
H10 C16 #8 C17 #9 H17 5 1 1 5 0 82.482 -1.105 0.284 -1.386 0.314
H10 C16 #8 C17 #9 H18 5 1 1 5 0 -39.412 -0.224 0.284 -1.386 0.314
H11 C16 #8 C17 #9 H17 5 1 1 5 0 -160.234 -0.073 0.284 -1.386 0.314
H11 C16 #8 C17 #9 H18 5 1 1 5 0 77.872 -1.089 0.284 -1.386 0.314
H14 N10 #4 C17 #9 H17 36 34 1 5 0 -60.189 0.000 0.000 0.000 0.259
H14 N10 #4 C17 #9 H18 36 34 1 5 0 55.626 0.003 0.000 0.000 0.259
H15 N10 #4 C17 #9 H17 36 34 1 5 0 -177.013 0.002 0.000 0.000 0.259
H15 N10 #4 C17 #9 H18 36 34 1 5 0 -61.198 0.000 0.000 0.000 0.259
H16 N10 #4 C17 #9 H17 36 34 1 5 0 58.391 0.000 0.000 0.000 0.259
H16 N10 #4 C17 #9 H18 36 34 1 5 0 174.206 0.006 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = -1.4334
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-41.379 1.641 10.618 -8.977 -41.373 -1.647
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N10 #4 N7 #1 4.279 -0.050 0.015 -0.064 56.702 3.791 0.071
C14 #6 N9 #3 3.494 0.020 0.317 -0.298 -11.760 3.975 0.064
C14 #6 N10 #4 3.912 -0.065 0.107 -0.172 -14.300 4.055 0.068
C15 #7 N9 #3 3.522 0.006 0.288 -0.283 -10.617 3.975 0.064
C15 #7 N10 #4 3.284 0.324 0.858 -0.534 -11.597 4.055 0.068
C16 #8 N8 #2 3.679 -0.065 0.109 -0.174 -9.724 3.819 0.068
C16 #8 C13 #5 3.654 -0.051 0.161 -0.212 12.086 3.914 0.068
C17 #9 N7 #1 3.307 0.054 0.402 -0.348 -32.344 3.819 0.068
C17 #9 C13 #5 4.460 -0.045 0.012 -0.057 39.625 3.914 0.068
C17 #9 C14 #6 3.612 0.005 0.297 -0.292 6.841 4.075 0.067
H5 #10 N8 #2 3.093 -0.036 0.045 -0.080 -30.902 3.146 0.036
H5 #10 N9 #3 2.665 0.063 0.275 -0.212 -34.543 3.146 0.036
H5 #10 C14 #6 3.178 -0.024 0.074 -0.098 6.944 3.403 0.031
H5 #10 C16 #8 2.852 0.020 0.183 -0.163 6.489 3.276 0.033
H5 #10 C17 #9 3.418 -0.031 0.019 -0.050 21.671 3.276 0.033
H6 #11 N7 #1 3.103 -0.036 0.043 -0.079 -30.802 3.146 0.036
H6 #11 N9 #3 2.682 0.052 0.255 -0.203 -34.326 3.146 0.036
H6 #11 C15 #7 3.192 -0.025 0.070 -0.095 6.291 3.403 0.031
H7 #12 N7 #1 3.268 -0.034 0.022 -0.056 -29.270 3.146 0.036
H7 #12 N8 #2 2.635 0.085 0.313 -0.228 -36.181 3.146 0.036
H7 #12 H6 #11 2.561 -0.021 0.028 -0.049 25.751 2.614 0.022
H8 #13 N7 #1 2.658 0.067 0.283 -0.216 -35.872 3.146 0.036
H8 #13 N8 #2 3.265 -0.034 0.022 -0.056 -29.299 3.146 0.036
H8 #13 H5 #10 2.559 -0.021 0.028 -0.049 25.769 2.614 0.022
H9 #14 N7 #1 3.263 -0.030 0.057 -0.087 -9.774 3.409 0.033
H9 #14 C13 #5 3.203 -0.007 0.109 -0.115 12.288 3.563 0.029
H9 #14 C16 #8 3.150 0.012 0.146 -0.134 1.961 3.599 0.028
H9 #14 H6 #11 2.471 0.003 0.096 -0.094 6.669 2.792 0.021
H10 #15 N7 #1 2.691 0.243 0.547 -0.304 0.000 3.409 0.033
H10 #15 N10 #4 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030
H10 #15 C14 #6 3.319 0.011 0.128 -0.117 0.000 3.793 0.025
H10 #15 H5 #10 2.681 -0.020 0.035 -0.055 0.000 2.792 0.021
H11 #16 N7 #1 3.392 -0.033 0.035 -0.068 0.000 3.409 0.033
H11 #16 N10 #4 2.644 0.530 0.940 -0.409 0.000 3.563 0.030
H11 #16 C14 #6 2.787 0.497 0.858 -0.361 0.000 3.793 0.025
H11 #16 H9 #14 2.949 -0.022 0.024 -0.045 0.000 2.970 0.022
H14 #17 C16 #8 3.405 -0.031 0.020 -0.051 5.450 3.276 0.033
H15 #18 C16 #8 2.768 0.061 0.259 -0.198 6.681 3.276 0.033
H15 #18 H11 #16 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
H16 #19 C14 #6 3.458 -0.031 0.026 -0.056 8.520 3.403 0.031
H16 #19 C15 #7 3.143 -0.020 0.085 -0.105 8.518 3.403 0.031
H16 #19 C16 #8 2.843 0.023 0.190 -0.166 6.508 3.276 0.033
H17 #20 N7 #1 3.025 0.002 0.144 -0.143 0.000 3.409 0.033
H17 #20 C14 #6 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025
H17 #20 C15 #7 2.688 0.758 1.212 -0.454 0.000 3.793 0.025
H17 #20 H10 #15 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H17 #20 H11 #16 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H17 #20 H14 #17 2.386 0.028 0.145 -0.118 0.000 2.792 0.021
H17 #20 H16 #19 2.436 0.011 0.114 -0.103 0.000 2.792 0.021
H18 #21 C15 #7 3.436 -0.009 0.085 -0.094 0.000 3.793 0.025
H18 #21 H10 #15 2.358 0.145 0.338 -0.193 0.000 2.970 0.022
H18 #21 H11 #16 2.633 0.002 0.096 -0.095 0.000 2.970 0.022
H18 #21 H14 #17 2.330 0.054 0.191 -0.137 0.000 2.792 0.021
H18 #21 H15 #18 2.408 0.020 0.130 -0.111 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIRMIA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6
N1 #5 43 C1 #6 1 H1 #7 28 H2 #8 5
H3 #9 5 H4 #10 5 H5 #11 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 -O-
N1 #5 NSO2 C1 #6 CR H1 #7 HNSO H2 #8 HC
H3 #9 HC H4 #10 HC H5 #11 HO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.317
N1 #5 -0.641 C1 #6 0.105 H1 #7 0.420 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 2.70519
Bond Stretching 0.22215
Angle Bending 1.91729
Out-of-Plane Bending 0.00000
Stretch-Bend 0.07616
Bond Torsion
Rotatable Bonds -0.58275
Ring Bonds 0.00000
Total Torsion -0.58275
Nonbonded
vdW Repulsion 5.85414
vdW Attraction -4.13653
Net vdW 1.71761
Electrostatic -0.64527
RMS gradient = 1.37E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.445 1.450 -0.005 0.018 10.748
S1 #1 O2 #3 18 32 0 1.448 1.450 -0.002 0.002 10.748
S1 #1 N1 #5 18 43 0 1.702 1.710 -0.008 0.016 3.301
S1 #1 C1 #6 18 1 0 1.782 1.772 0.010 0.021 3.258
O3 #4 N1 #5 6 43 0 1.443 1.426 0.017 0.079 3.937
O3 #4 H5 #11 6 21 0 0.984 0.972 0.012 0.076 7.794
N1 #5 H1 #7 43 28 0 1.024 1.028 -0.004 0.009 6.265
C1 #6 H2 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #6 H3 #9 1 5 0 1.092 1.093 -0.001 0.001 4.766
C1 #6 H4 #10 1 5 0 1.091 1.093 -0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.2222
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.340 120.924 1.416 0.068 1.569
O1 S1 #1 N1 32 18 43 0 107.286 108.548 -1.262 0.055 1.569
O1 S1 #1 C1 32 18 1 0 108.321 107.066 1.255 0.050 1.446
O2 S1 #1 N1 32 18 43 0 106.842 108.548 -1.706 0.101 1.569
O2 S1 #1 C1 32 18 1 0 108.557 107.066 1.491 0.070 1.446
N1 S1 #1 C1 43 18 1 0 101.526 98.014 3.512 0.382 1.449
N1 O3 #4 H5 43 6 21 0 104.619 103.253 1.366 0.043 1.058
S1 N1 #5 O3 18 43 6 0 108.219 104.311 3.908 0.545 1.673
S1 N1 #5 H1 18 43 28 0 113.998 116.881 -2.883 0.117 0.628
O3 N1 #5 H1 6 43 28 0 113.616 110.000 3.616 0.243 0.868
S1 C1 #6 H2 18 1 5 0 107.787 106.855 0.932 0.013 0.663
S1 C1 #6 H3 18 1 5 0 108.890 106.855 2.035 0.059 0.663
S1 C1 #6 H4 18 1 5 0 109.366 106.855 2.511 0.090 0.663
H2 C1 #6 H3 5 1 5 0 109.792 108.836 0.956 0.010 0.516
H2 C1 #6 H4 5 1 5 0 109.716 108.836 0.880 0.009 0.516
H3 C1 #6 H4 5 1 5 0 111.218 108.836 2.382 0.063 0.516
TOTAL ANGLE STRAIN ENERGY = 1.9173
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.340 1.416 -0.005 -0.007 0.404
O2 S1 #1 O1 32 18 32 0 122.340 1.416 -0.002 -0.002 0.404
O1 S1 #1 N1 32 18 43 0 107.286 -1.262 -0.005 0.006 0.384
N1 S1 #1 O1 43 18 32 0 107.286 -1.262 -0.008 0.007 0.281
O1 S1 #1 C1 32 18 1 0 108.321 1.255 -0.005 -0.006 0.390
C1 S1 #1 O1 1 18 32 0 108.321 1.255 0.010 -0.003 -0.091
O2 S1 #1 N1 32 18 43 0 106.842 -1.706 -0.002 0.003 0.384
N1 S1 #1 O2 43 18 32 0 106.842 -1.706 -0.008 0.010 0.281
O2 S1 #1 C1 32 18 1 0 108.557 1.491 -0.002 -0.003 0.390
C1 S1 #1 O2 1 18 32 0 108.557 1.491 0.010 -0.003 -0.091
N1 S1 #1 C1 43 18 1 0 101.526 3.512 -0.008 -0.043 0.607
C1 S1 #1 N1 1 18 43 0 101.526 3.512 0.010 -0.001 -0.008
N1 O3 #4 H5 43 6 21 0 104.619 1.366 0.017 0.017 0.300
H5 O3 #4 N1 21 6 43 0 104.619 1.366 0.012 0.004 0.100
S1 N1 #5 O3 18 43 6 0 108.219 3.908 -0.008 -0.040 0.500
O3 N1 #5 S1 6 43 18 0 108.219 3.908 0.017 0.050 0.300
S1 N1 #5 H1 18 43 28 0 113.998 -2.883 -0.008 0.021 0.350
H1 N1 #5 S1 28 43 18 0 113.998 -2.883 -0.004 0.002 0.050
O3 N1 #5 H1 6 43 28 0 113.616 3.616 0.017 0.046 0.300
H1 N1 #5 O3 28 43 6 0 113.616 3.616 -0.004 -0.004 0.100
S1 C1 #6 H2 18 1 5 0 107.787 0.932 0.010 0.005 0.218
H2 C1 #6 S1 5 1 18 0 107.787 0.932 -0.001 0.000 0.121
S1 C1 #6 H3 18 1 5 0 108.890 2.035 0.010 0.011 0.218
H3 C1 #6 S1 5 1 18 0 108.890 2.035 -0.001 -0.001 0.121
S1 C1 #6 H4 18 1 5 0 109.366 2.511 0.010 0.013 0.218
H4 C1 #6 S1 5 1 18 0 109.366 2.511 -0.002 -0.001 0.121
H2 C1 #6 H3 5 1 5 0 109.792 0.956 -0.001 0.000 0.115
H3 C1 #6 H2 5 1 5 0 109.792 0.956 -0.001 0.000 0.115
H2 C1 #6 H4 5 1 5 0 109.716 0.880 -0.001 0.000 0.115
H4 C1 #6 H2 5 1 5 0 109.716 0.880 -0.002 0.000 0.115
H3 C1 #6 H4 5 1 5 0 111.218 2.382 -0.001 -0.001 0.115
H4 C1 #6 H3 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0762
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 O3 H1 #7 18 43 6 28 -46.483 0.000 0.000
S1 N1 H1 O3 #4 18 43 28 6 48.938 0.000 0.000
O3 N1 H1 S1 #1 6 43 28 18 -48.745 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #5 O3 #4 H5 18 43 6 21 0 -60.972 0.000 0.000 0.000 0.274
O1 S1 #1 N1 #5 O3 32 18 43 6 0 179.301 0.000 0.000 0.000 0.350
O1 S1 #1 N1 #5 H1 32 18 43 28 0 -53.240 0.642 0.528 0.342 0.000
O1 S1 #1 C1 #6 H2 32 18 1 5 0 -65.333 0.491 0.000 0.585 0.388
O1 S1 #1 C1 #6 H3 32 18 1 5 0 53.720 0.391 0.000 0.585 0.388
O1 S1 #1 C1 #6 H4 32 18 1 5 0 175.437 0.009 0.000 0.585 0.388
O2 S1 #1 N1 #5 O3 32 18 43 6 0 46.491 0.042 0.000 0.000 0.350
O2 S1 #1 N1 #5 H1 32 18 43 28 0 173.950 0.005 0.528 0.342 0.000
O2 S1 #1 C1 #6 H2 32 18 1 5 0 69.543 0.537 0.000 0.585 0.388
O2 S1 #1 C1 #6 H3 32 18 1 5 0 -171.404 0.032 0.000 0.585 0.388
O2 S1 #1 C1 #6 H4 32 18 1 5 0 -49.687 0.368 0.000 0.585 0.388
O3 N1 #5 S1 #1 C1 6 43 18 1 0 -67.155 0.012 0.000 0.000 0.350
N1 S1 #1 C1 #6 H2 43 18 1 5 0 -178.100 0.000 0.000 -0.412 0.121
N1 S1 #1 C1 #6 H3 43 18 1 5 0 -59.047 -0.303 0.000 -0.412 0.121
N1 S1 #1 C1 #6 H4 43 18 1 5 0 62.670 -0.325 0.000 -0.412 0.121
C1 S1 #1 N1 #5 H1 1 18 43 28 0 60.304 -2.498 -1.508 -1.816 -0.175
H1 N1 #5 O3 #4 H5 28 43 6 21 0 171.350 0.014 0.000 0.000 0.274
TOTAL TORSION STRAIN ENERGY = -0.5827
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.490 1.718 5.854 -4.137 -0.645 -0.583
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #2 3.773 -0.070 0.040 -0.110 13.424 3.590 0.076
O3 #4 O2 #3 2.793 0.707 1.482 -0.775 18.049 3.590 0.076
C1 #6 O3 #4 3.060 0.312 0.840 -0.528 -2.671 3.771 0.068
H1 #7 C1 #6 2.903 0.003 0.148 -0.145 3.727 3.276 0.033
H2 #8 O1 #2 2.894 0.037 0.222 -0.185 0.000 3.368 0.034
H2 #8 O2 #3 2.933 0.020 0.189 -0.169 0.000 3.368 0.034
H2 #8 N1 #5 3.655 -0.029 0.021 -0.050 0.000 3.563 0.030
H3 #9 O1 #2 2.824 0.078 0.294 -0.217 0.000 3.368 0.034
H3 #9 O2 #3 3.535 -0.032 0.018 -0.050 0.000 3.368 0.034
H3 #9 O3 #4 3.411 -0.034 0.025 -0.060 0.000 3.325 0.035
H3 #9 N1 #5 2.864 0.163 0.408 -0.245 0.000 3.563 0.030
H3 #9 H1 #7 2.667 -0.019 0.038 -0.057 0.000 2.792 0.021
H4 #10 O1 #2 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034
H4 #10 O2 #3 2.810 0.088 0.311 -0.223 0.000 3.368 0.034
H4 #10 O3 #4 2.715 0.144 0.407 -0.263 0.000 3.325 0.035
H4 #10 N1 #5 2.904 0.126 0.351 -0.225 0.000 3.563 0.030
H5 #11 S1 #1 2.640 0.398 0.957 -0.559 49.361 3.305 0.065
H5 #11 O2 #3 2.357 -0.016 0.038 -0.054 -35.871 2.494 0.019
H5 #11 C1 #6 3.424 -0.031 0.019 -0.049 4.022 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DISHES
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 N1 #2 9 C1 #3 3 C2 #4 2
C3 #5 2 C4 #6 3 C5 #7 2 C6 #8 2
C7 #9 2 C8 #10 2 C9 #11 1 C10 #12 1
C11 #13 1 C12 #14 1 H2 #15 5 H3 #16 5
H5 #17 5 H8 #18 5 H111 #19 5 H211 #20 5
H311 #21 5 H110 #22 5 H210 #23 5 H310 #24 5
H112 #25 5 H212 #26 5 H312 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR N1 #2 N=C C1 #3 C=N C2 #4 C=C
C3 #5 C=C C4 #6 C=OR C5 #7 C=C C6 #8 C=C
C7 #9 C=C C8 #10 C=C C9 #11 CR C10 #12 CR
C11 #13 CR C12 #14 CR H2 #15 HC H3 #16 HC
H5 #17 HC H8 #18 HC H111 #19 HC H211 #20 HC
H311 #21 HC H110 #22 HC H210 #23 HC H310 #24 HC
H112 #25 HC H212 #26 HC H312 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 N1 #2 -0.696 C1 #3 0.421 C2 #4 -0.136
C3 #5 -0.136 C4 #6 0.541 C5 #7 -0.136 C6 #8 0.014
C7 #9 -0.138 C8 #10 -0.288 C9 #11 0.384 C10 #12 0.138
C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150
H5 #17 0.150 H8 #18 0.150 H111 #19 0.000 H211 #20 0.000
H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000
H112 #25 0.000 H212 #26 0.000 H312 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000
H5 #17 0.000 H8 #18 0.000 H111 #19 0.000 H211 #20 0.000
H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000
H112 #25 0.000 H212 #26 0.000 H312 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 13.80187
Bond Stretching 1.55372
Angle Bending 11.69544
Out-of-Plane Bending 0.00000
Stretch-Bend 0.53075
Bond Torsion
Rotatable Bonds -1.71651
Ring Bonds -2.34451
Total Torsion -4.06101
Nonbonded
vdW Repulsion 52.21167
vdW Attraction -27.34399
Net vdW 24.86767
Electrostatic -20.78470
RMS gradient = 1.65E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C4 #6 7 3 0 1.224 1.222 0.002 0.004 12.950
N1 #2 C1 #3 9 3 0 1.286 1.290 -0.004 0.009 10.077
N1 #2 C9 #11 9 1 0 1.468 1.458 0.010 0.035 4.763
C1 #3 C2 #4 3 2 1 1.482 1.468 0.014 0.064 4.565
C1 #3 C6 #8 3 2 1 1.498 1.468 0.030 0.282 4.565
C2 #4 C3 #5 2 2 0 1.334 1.333 0.001 0.000 9.505
C2 #4 H2 #15 2 5 0 1.084 1.083 0.001 0.001 5.170
C3 #5 C4 #6 2 3 1 1.469 1.468 0.001 0.000 4.565
C3 #5 H3 #16 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #6 C5 #7 3 2 1 1.473 1.468 0.005 0.010 4.565
C5 #7 C6 #8 2 2 0 1.341 1.333 0.008 0.046 9.505
C5 #7 H5 #17 2 5 0 1.083 1.083 0.000 0.000 5.170
C6 #8 C7 #9 2 2 1 1.454 1.430 0.024 0.215 5.310
C7 #9 C8 #10 2 2 0 1.343 1.333 0.010 0.070 9.505
C7 #9 C10 #12 2 1 0 1.503 1.482 0.021 0.138 4.539
C8 #10 C9 #11 2 1 0 1.509 1.482 0.027 0.229 4.539
C8 #10 H8 #18 2 5 0 1.089 1.083 0.006 0.012 5.170
C9 #11 C11 #13 1 1 0 1.534 1.508 0.026 0.203 4.258
C9 #11 C12 #14 1 1 0 1.534 1.508 0.026 0.204 4.258
C10 #12 H110 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #12 H210 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #12 H310 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 H111 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C11 #13 H211 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #13 H311 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H112 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C12 #14 H212 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H312 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
TOTAL BOND STRAIN ENERGY = 1.5537
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C9 3 9 1 0 120.354 106.409 13.945 3.378 0.878
N1 C1 #3 C2 9 3 2 1 117.289 122.253 -4.964 0.464 0.831
N1 C1 #3 C6 9 3 2 1 125.443 122.253 3.190 0.181 0.831
C2 C1 #3 C6 2 3 2 2 117.268 112.562 4.706 0.458 0.976
C1 C2 #4 C3 3 2 2 1 122.139 111.297 10.842 1.298 0.545
C1 C2 #4 H2 3 2 5 1 116.395 117.291 -0.896 0.009 0.487
C3 C2 #4 H2 2 2 5 0 121.466 121.004 0.462 0.002 0.535
C2 C3 #5 C4 2 2 3 1 120.811 111.297 9.514 1.010 0.545
C2 C3 #5 H3 2 2 5 0 122.328 121.004 1.324 0.020 0.535
C4 C3 #5 H3 3 2 5 1 116.860 117.291 -0.431 0.002 0.487
O1 C4 #6 C3 7 3 2 1 121.199 122.623 -1.424 0.042 0.936
O1 C4 #6 C5 7 3 2 1 121.168 122.623 -1.455 0.044 0.936
C3 C4 #6 C5 2 3 2 2 117.633 112.562 5.071 0.531 0.976
C4 C5 #7 C6 3 2 2 1 122.727 111.297 11.430 1.436 0.545
C4 C5 #7 H5 3 2 5 1 114.151 117.291 -3.140 0.108 0.487
C6 C5 #7 H5 2 2 5 0 123.122 121.004 2.118 0.052 0.535
C1 C6 #8 C5 3 2 2 1 119.422 111.297 8.125 0.744 0.545
C1 C6 #8 C7 3 2 2 2 116.361 118.456 -2.095 0.087 0.893
C5 C6 #8 C7 2 2 2 1 124.217 121.550 2.667 0.114 0.747
C6 C7 #9 C8 2 2 2 1 118.201 121.550 -3.349 0.188 0.747
C6 C7 #9 C10 2 2 1 1 120.642 116.929 3.713 0.201 0.684
C8 C7 #9 C10 2 2 1 0 121.157 122.141 -0.984 0.014 0.672
C7 C8 #10 C9 2 2 1 0 125.050 122.141 2.909 0.122 0.672
C7 C8 #10 H8 2 2 5 0 119.306 121.004 -1.698 0.034 0.535
C9 C8 #10 H8 1 2 5 0 115.645 120.108 -4.463 0.201 0.446
N1 C9 #11 C8 9 1 2 0 114.591 109.577 5.014 0.595 1.118
N1 C9 #11 C11 9 1 1 0 106.939 108.194 -1.255 0.040 1.136
N1 C9 #11 C12 9 1 1 0 106.937 108.194 -1.257 0.040 1.136
C8 C9 #11 C11 2 1 1 0 109.285 109.445 -0.160 0.000 0.736
C8 C9 #11 C12 2 1 1 0 109.283 109.445 -0.162 0.000 0.736
C11 C9 #11 C12 1 1 1 0 109.706 109.608 0.098 0.000 0.851
C7 C10 #12 H110 2 1 5 0 110.761 110.292 0.469 0.003 0.632
C7 C10 #12 H210 2 1 5 0 110.759 110.292 0.467 0.003 0.632
C7 C10 #12 H310 2 1 5 0 111.933 110.292 1.641 0.037 0.632
H110 C10 #12 H210 5 1 5 0 108.889 108.836 0.053 0.000 0.516
H110 C10 #12 H310 5 1 5 0 107.170 108.836 -1.666 0.032 0.516
H210 C10 #12 H310 5 1 5 0 107.171 108.836 -1.665 0.032 0.516
C9 C11 #13 H111 1 1 5 0 111.150 110.549 0.601 0.005 0.636
C9 C11 #13 H211 1 1 5 0 111.122 110.549 0.573 0.005 0.636
C9 C11 #13 H311 1 1 5 0 111.663 110.549 1.114 0.017 0.636
H111 C11 #13 H211 5 1 5 0 107.082 108.836 -1.754 0.035 0.516
H111 C11 #13 H311 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H211 C11 #13 H311 5 1 5 0 107.759 108.836 -1.077 0.013 0.516
C9 C12 #14 H112 1 1 5 0 111.121 110.549 0.572 0.005 0.636
C9 C12 #14 H212 1 1 5 0 111.662 110.549 1.113 0.017 0.636
C9 C12 #14 H312 1 1 5 0 111.150 110.549 0.601 0.005 0.636
H112 C12 #14 H212 5 1 5 0 107.757 108.836 -1.079 0.013 0.516
H112 C12 #14 H312 5 1 5 0 107.084 108.836 -1.752 0.035 0.516
H212 C12 #14 H312 5 1 5 0 107.864 108.836 -0.972 0.011 0.516
TOTAL ANGLE STRAIN ENERGY = 11.6954
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C9 3 9 1 0 120.354 13.945 -0.004 -0.072 0.580
C9 N1 #2 C1 1 9 3 0 120.354 13.945 0.010 0.117 0.326
N1 C1 #3 C2 9 3 2 1 117.289 -4.964 -0.004 0.027 0.610
C2 C1 #3 N1 2 3 9 1 117.289 -4.964 0.014 -0.040 0.227
N1 C1 #3 C6 9 3 2 1 125.443 3.190 -0.004 -0.017 0.610
C6 C1 #3 N1 2 3 9 1 125.443 3.190 0.030 0.055 0.227
C2 C1 #3 C6 2 3 2 3 117.268 4.706 0.014 0.050 0.300
C6 C1 #3 C2 2 3 2 3 117.268 4.706 0.030 0.107 0.300
C1 C2 #4 C3 3 2 2 2 122.139 10.842 0.014 0.043 0.112
C3 C2 #4 C1 2 2 3 2 122.139 10.842 0.001 0.003 0.155
C1 C2 #4 H2 3 2 5 1 116.395 -0.896 0.014 -0.008 0.264
H2 C2 #4 C1 5 2 3 1 116.395 -0.896 0.001 0.000 0.156
C3 C2 #4 H2 2 2 5 0 121.466 0.462 0.001 0.000 0.207
H2 C2 #4 C3 5 2 2 0 121.466 0.462 0.001 0.000 0.157
C2 C3 #5 C4 2 2 3 2 120.811 9.514 0.001 0.003 0.155
C4 C3 #5 C2 3 2 2 2 120.811 9.514 0.001 0.003 0.112
C2 C3 #5 H3 2 2 5 0 122.328 1.324 0.001 0.000 0.207
H3 C3 #5 C2 5 2 2 0 122.328 1.324 0.000 0.000 0.157
C4 C3 #5 H3 3 2 5 1 116.860 -0.431 0.001 0.000 0.264
H3 C3 #5 C4 5 2 3 1 116.860 -0.431 0.000 0.000 0.156
O1 C4 #6 C3 7 3 2 1 121.199 -1.424 0.002 -0.006 0.794
C3 C4 #6 O1 2 3 7 1 121.199 -1.424 0.001 -0.001 0.214
O1 C4 #6 C5 7 3 2 1 121.168 -1.455 0.002 -0.006 0.794
C5 C4 #6 O1 2 3 7 1 121.168 -1.455 0.005 -0.004 0.214
C3 C4 #6 C5 2 3 2 3 117.633 5.071 0.001 0.004 0.300
C5 C4 #6 C3 2 3 2 3 117.633 5.071 0.005 0.021 0.300
C4 C5 #7 C6 3 2 2 2 122.727 11.430 0.005 0.017 0.112
C6 C5 #7 C4 2 2 3 2 122.727 11.430 0.008 0.037 0.155
C4 C5 #7 H5 3 2 5 1 114.151 -3.140 0.005 -0.011 0.264
H5 C5 #7 C4 5 2 3 1 114.151 -3.140 0.000 0.000 0.156
C6 C5 #7 H5 2 2 5 0 123.122 2.118 0.008 0.009 0.207
H5 C5 #7 C6 5 2 2 0 123.122 2.118 0.000 0.000 0.157
C1 C6 #8 C5 3 2 2 2 119.422 8.125 0.030 0.069 0.112
C5 C6 #8 C1 2 2 3 2 119.422 8.125 0.008 0.026 0.155
C1 C6 #8 C7 3 2 2 3 116.361 -2.095 0.030 -0.048 0.300
C7 C6 #8 C1 2 2 3 3 116.361 -2.095 0.024 -0.038 0.300
C5 C6 #8 C7 2 2 2 1 124.217 2.667 0.008 0.012 0.219
C7 C6 #8 C5 2 2 2 1 124.217 2.667 0.024 0.041 0.250
C6 C7 #9 C8 2 2 2 1 118.201 -3.349 0.024 -0.051 0.250
C8 C7 #9 C6 2 2 2 1 118.201 -3.349 0.010 -0.019 0.219
C6 C7 #9 C10 2 2 1 2 120.642 3.713 0.024 0.061 0.269
C10 C7 #9 C6 1 2 2 2 120.642 3.713 0.021 0.043 0.222
C8 C7 #9 C10 2 2 1 0 121.157 -0.984 0.010 -0.005 0.207
C10 C7 #9 C8 1 2 2 0 121.157 -0.984 0.021 -0.011 0.203
C7 C8 #10 C9 2 2 1 0 125.050 2.909 0.010 0.015 0.207
C9 C8 #10 C7 1 2 2 0 125.050 2.909 0.027 0.040 0.203
C7 C8 #10 H8 2 2 5 0 119.306 -1.698 0.010 -0.009 0.207
H8 C8 #10 C7 5 2 2 0 119.306 -1.698 0.006 -0.004 0.157
C9 C8 #10 H8 1 2 5 0 115.645 -4.463 0.027 -0.066 0.215
H8 C8 #10 C9 5 2 1 0 115.645 -4.463 0.006 -0.008 0.128
N1 C9 #11 C8 9 1 2 0 114.591 5.014 0.010 0.039 0.300
C8 C9 #11 N1 2 1 9 0 114.591 5.014 0.027 0.103 0.300
N1 C9 #11 C11 9 1 1 0 106.939 -1.255 0.010 -0.010 0.300
C11 C9 #11 N1 1 1 9 0 106.939 -1.255 0.026 -0.025 0.300
N1 C9 #11 C12 9 1 1 0 106.937 -1.257 0.010 -0.010 0.300
C12 C9 #11 N1 1 1 9 0 106.937 -1.257 0.026 -0.025 0.300
C8 C9 #11 C11 2 1 1 0 109.285 -0.160 0.027 -0.002 0.197
C11 C9 #11 C8 1 1 2 0 109.285 -0.160 0.026 -0.001 0.136
C8 C9 #11 C12 2 1 1 0 109.283 -0.162 0.027 -0.002 0.197
C12 C9 #11 C8 1 1 2 0 109.283 -0.162 0.026 -0.001 0.136
C11 C9 #11 C12 1 1 1 0 109.706 0.098 0.026 0.001 0.206
C12 C9 #11 C11 1 1 1 0 109.706 0.098 0.026 0.001 0.206
C7 C10 #12 H110 2 1 5 0 110.761 0.469 0.021 0.006 0.234
H110 C10 #12 C7 5 1 2 0 110.761 0.469 0.002 0.000 0.088
C7 C10 #12 H210 2 1 5 0 110.759 0.467 0.021 0.006 0.234
H210 C10 #12 C7 5 1 2 0 110.759 0.467 0.002 0.000 0.088
C7 C10 #12 H310 2 1 5 0 111.933 1.641 0.021 0.020 0.234
H310 C10 #12 C7 5 1 2 0 111.933 1.641 0.003 0.001 0.088
H110 C10 #12 H210 5 1 5 0 108.889 0.053 0.002 0.000 0.115
H210 C10 #12 H110 5 1 5 0 108.889 0.053 0.002 0.000 0.115
H110 C10 #12 H310 5 1 5 0 107.170 -1.666 0.002 -0.001 0.115
H310 C10 #12 H110 5 1 5 0 107.170 -1.666 0.003 -0.001 0.115
H210 C10 #12 H310 5 1 5 0 107.171 -1.665 0.002 -0.001 0.115
H310 C10 #12 H210 5 1 5 0 107.171 -1.665 0.003 -0.001 0.115
C9 C11 #13 H111 1 1 5 0 111.150 0.601 0.026 0.009 0.227
H111 C11 #13 C9 5 1 1 0 111.150 0.601 0.004 0.000 0.070
C9 C11 #13 H211 1 1 5 0 111.122 0.573 0.026 0.009 0.227
H211 C11 #13 C9 5 1 1 0 111.122 0.573 0.003 0.000 0.070
C9 C11 #13 H311 1 1 5 0 111.663 1.114 0.026 0.017 0.227
H311 C11 #13 C9 5 1 1 0 111.663 1.114 0.003 0.001 0.070
H111 C11 #13 H211 5 1 5 0 107.082 -1.754 0.004 -0.002 0.115
H211 C11 #13 H111 5 1 5 0 107.082 -1.754 0.003 -0.002 0.115
H111 C11 #13 H311 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115
H311 C11 #13 H111 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H211 C11 #13 H311 5 1 5 0 107.759 -1.077 0.003 -0.001 0.115
H311 C11 #13 H211 5 1 5 0 107.759 -1.077 0.003 -0.001 0.115
C9 C12 #14 H112 1 1 5 0 111.121 0.572 0.026 0.009 0.227
H112 C12 #14 C9 5 1 1 0 111.121 0.572 0.003 0.000 0.070
C9 C12 #14 H212 1 1 5 0 111.662 1.113 0.026 0.017 0.227
H212 C12 #14 C9 5 1 1 0 111.662 1.113 0.003 0.001 0.070
C9 C12 #14 H312 1 1 5 0 111.150 0.601 0.026 0.009 0.227
H312 C12 #14 C9 5 1 1 0 111.150 0.601 0.004 0.000 0.070
H112 C12 #14 H212 5 1 5 0 107.757 -1.079 0.003 -0.001 0.115
H212 C12 #14 H112 5 1 5 0 107.757 -1.079 0.003 -0.001 0.115
H112 C12 #14 H312 5 1 5 0 107.084 -1.752 0.003 -0.002 0.115
H312 C12 #14 H112 5 1 5 0 107.084 -1.752 0.004 -0.002 0.115
H212 C12 #14 H312 5 1 5 0 107.864 -0.972 0.003 -0.001 0.115
H312 C12 #14 H212 5 1 5 0 107.864 -0.972 0.004 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5307
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C6 #8 9 3 2 2 0.000 0.000 0.130
N1 C1 C6 C2 #4 9 3 2 2 0.000 0.000 0.130
C2 C1 C6 N1 #2 2 3 2 9 0.000 0.000 0.130
C1 C2 C3 H2 #15 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #5 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #3 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #16 2 2 3 5 0.000 0.000 0.012
C2 C3 H3 C4 #6 2 2 5 3 0.000 0.000 0.012
C4 C3 H3 C2 #4 3 2 5 2 0.000 0.000 0.012
O1 C4 C3 C5 #7 7 3 2 2 0.000 0.000 0.130
O1 C4 C5 C3 #5 7 3 2 2 0.000 0.000 0.130
C3 C4 C5 O1 #1 2 3 2 7 0.000 0.000 0.130
C4 C5 C6 H5 #17 3 2 2 5 0.000 0.000 0.012
C4 C5 H5 C6 #8 3 2 5 2 0.000 0.000 0.012
C6 C5 H5 C4 #6 2 2 5 3 0.000 0.000 0.012
C1 C6 C5 C7 #9 3 2 2 2 0.000 0.000 0.020
C1 C6 C7 C5 #7 3 2 2 2 0.000 0.000 0.020
C5 C6 C7 C1 #3 2 2 2 3 0.000 0.000 0.020
C6 C7 C8 C10 #12 2 2 2 1 0.000 0.000 0.027
C6 C7 C10 C8 #10 2 2 1 2 0.000 0.000 0.027
C8 C7 C10 C6 #8 2 2 1 2 0.000 0.000 0.027
C7 C8 C9 H8 #18 2 2 1 5 0.000 0.000 0.013
C7 C8 H8 C9 #11 2 2 5 1 0.000 0.000 0.013
C9 C8 H8 C7 #9 1 2 5 2 0.000 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C4 #6 C3 #5 C2 7 3 2 2 1 179.996 0.000 0.362 1.978 0.000
O1 C4 #6 C3 #5 H3 7 3 2 5 1 0.002 0.000 0.000 2.046 0.000
O1 C4 #6 C5 #7 C6 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000
O1 C4 #6 C5 #7 H5 7 3 2 5 1 0.001 0.000 0.000 2.046 0.000
N1 C1 #3 C2 #4 C3 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481
N1 C1 #3 C2 #4 H2 9 3 2 5 1 0.002 -0.760 -0.290 1.519 -0.470
N1 C1 #3 C6 #8 C5 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481
N1 C1 #3 C6 #8 C7 9 3 2 2 1 -0.001 0.777 0.296 1.514 0.481
N1 C9 #11 C8 #10 C7 9 1 2 2 0 0.002 -0.650 0.000 0.000 -0.650
N1 C9 #11 C8 #10 H8 9 1 2 5 0 -180.000 0.000 0.000 0.000 0.000
N1 C9 #11 C11 #13 H111 9 1 1 5 0 -62.816 0.002 0.000 0.000 0.300
N1 C9 #11 C11 #13 H211 9 1 1 5 0 56.334 0.003 0.000 0.000 0.300
N1 C9 #11 C11 #13 H311 9 1 1 5 0 176.683 0.002 0.000 0.000 0.300
N1 C9 #11 C12 #14 H112 9 1 1 5 0 -56.338 0.003 0.000 0.000 0.300
N1 C9 #11 C12 #14 H212 9 1 1 5 0 -176.684 0.002 0.000 0.000 0.300
N1 C9 #11 C12 #14 H312 9 1 1 5 0 62.813 0.002 0.000 0.000 0.300
C1 N1 #2 C9 #11 C8 3 9 1 2 0 -0.003 0.000 0.000 0.000 0.000
C1 N1 #2 C9 #11 C11 3 9 1 1 0 121.266 0.000 0.000 0.000 0.000
C1 N1 #2 C9 #11 C12 3 9 1 1 0 -121.268 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 3 2 2 3 0 0.007 0.000 0.000 12.000 0.000
C1 C2 #4 C3 #5 H3 3 2 2 5 0 -180.000 0.000 0.000 12.000 0.000
C1 C6 #8 C5 #7 C4 3 2 2 3 0 0.000 0.000 0.000 12.000 0.000
C1 C6 #8 C5 #7 H5 3 2 2 5 0 180.000 0.000 0.000 12.000 0.000
C1 C6 #8 C7 #9 C8 3 2 2 2 1 -0.001 0.000 0.000 1.800 0.000
C1 C6 #8 C7 #9 C10 3 2 2 1 1 180.000 0.000 0.000 1.800 0.000
C2 C1 #3 N1 #2 C9 2 3 9 1 0 179.999 0.000 0.000 16.000 0.000
C2 C1 #3 C6 #8 C5 2 3 2 2 1 0.002 0.000 0.000 2.500 0.000
C2 C1 #3 C6 #8 C7 2 3 2 2 1 -179.997 0.000 0.000 2.500 0.000
C2 C3 #5 C4 #6 C5 2 2 3 2 1 -0.005 0.000 0.000 2.500 0.000
C3 C2 #4 C1 #3 C6 2 2 3 2 1 -0.006 0.000 0.000 2.500 0.000
C3 C4 #6 C5 #7 C6 2 3 2 2 1 0.001 0.000 0.000 2.500 0.000
C3 C4 #6 C5 #7 H5 2 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C4 C3 #5 C2 #4 H2 3 2 2 5 0 -179.998 0.000 0.000 12.000 0.000
C4 C5 #7 C6 #8 C7 3 2 2 2 0 179.999 0.000 0.000 12.000 0.000
C5 C4 #6 C3 #5 H3 2 3 2 5 1 -179.998 0.000 0.000 2.500 0.000
C5 C6 #8 C7 #9 C8 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877
C5 C6 #8 C7 #9 C10 2 2 2 1 1 0.001 -0.728 -0.418 2.089 -0.310
C6 C1 #3 N1 #2 C9 2 3 9 1 0 0.003 0.000 0.000 16.000 0.000
C6 C1 #3 C2 #4 H2 2 3 2 5 1 179.999 0.000 0.000 2.500 0.000
C6 C7 #9 C8 #10 C9 2 2 2 1 0 0.000 0.000 0.000 12.000 0.000
C6 C7 #9 C8 #10 H8 2 2 2 5 0 -179.998 0.000 0.000 12.000 0.000
C6 C7 #9 C10 #12 H110 2 2 1 5 2 -60.464 0.000 0.000 0.000 0.055
C6 C7 #9 C10 #12 H210 2 2 1 5 2 60.462 0.000 0.000 0.000 0.055
C6 C7 #9 C10 #12 H310 2 2 1 5 2 179.999 0.000 0.000 0.000 0.055
C7 C6 #8 C5 #7 H5 2 2 2 5 0 -0.001 0.000 0.000 12.000 0.000
C7 C8 #10 C9 #11 C11 2 2 1 1 0 -119.971 -0.548 -0.494 0.274 -0.630
C7 C8 #10 C9 #11 C12 2 2 1 1 0 119.970 -0.548 -0.494 0.274 -0.630
C8 C7 #9 C10 #12 H110 2 2 1 5 0 119.537 -0.718 0.501 -0.410 -0.535
C8 C7 #9 C10 #12 H210 2 2 1 5 0 -119.537 -0.718 0.501 -0.410 -0.535
C8 C7 #9 C10 #12 H310 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C8 C9 #11 C11 #13 H111 2 1 1 5 0 61.755 -0.082 0.321 -0.411 0.144
C8 C9 #11 C11 #13 H211 2 1 1 5 0 -179.095 0.000 0.321 -0.411 0.144
C8 C9 #11 C11 #13 H311 2 1 1 5 0 -58.746 -0.056 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H112 2 1 1 5 0 179.093 0.000 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H212 2 1 1 5 0 58.747 -0.056 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H312 2 1 1 5 0 -61.756 -0.082 0.321 -0.411 0.144
C9 C8 #10 C7 #9 C10 1 2 2 1 0 179.999 0.000 -0.403 12.000 0.000
C10 C7 #9 C8 #10 H8 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000
C11 C9 #11 C8 #10 H8 1 1 2 5 0 60.027 0.056 0.075 0.000 0.358
C11 C9 #11 C12 #14 H112 1 1 1 5 0 59.293 0.017 0.639 -0.630 0.264
C11 C9 #11 C12 #14 H212 1 1 1 5 0 -61.053 -0.008 0.639 -0.630 0.264
C11 C9 #11 C12 #14 H312 1 1 1 5 0 178.445 0.000 0.639 -0.630 0.264
C12 C9 #11 C8 #10 H8 1 1 2 5 0 -60.031 0.056 0.075 0.000 0.358
C12 C9 #11 C11 #13 H111 1 1 1 5 0 -178.446 0.000 0.639 -0.630 0.264
C12 C9 #11 C11 #13 H211 1 1 1 5 0 -59.296 0.017 0.639 -0.630 0.264
C12 C9 #11 C11 #13 H311 1 1 1 5 0 61.053 -0.008 0.639 -0.630 0.264
H2 C2 #4 C3 #5 H3 5 2 2 5 0 -0.005 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -4.0610
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.366 24.868 52.212 -27.344 -20.785 -1.717
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 O1 #1 4.099 -0.054 0.023 -0.077 -19.217 3.776 0.066
C2 #4 O1 #1 3.546 -0.022 0.211 -0.233 5.354 3.916 0.061
C3 #5 N1 #2 3.592 -0.009 0.266 -0.274 6.454 4.015 0.066
C4 #6 N1 #2 4.158 -0.060 0.029 -0.089 -29.725 3.892 0.069
C4 #6 C1 #3 2.875 1.704 2.822 -1.118 19.412 3.984 0.068
C5 #7 N1 #2 3.652 -0.029 0.217 -0.246 6.349 4.015 0.066
C5 #7 C2 #4 2.840 3.380 5.052 -1.673 1.585 4.193 0.068
C6 #8 O1 #1 3.571 -0.029 0.193 -0.222 -0.564 3.916 0.061
C6 #8 C3 #5 2.885 2.878 4.391 -1.514 -0.166 4.193 0.068
C7 #9 N1 #2 2.901 1.642 2.726 -1.085 8.117 4.015 0.066
C7 #9 C2 #4 3.852 -0.039 0.197 -0.236 1.196 4.193 0.068
C7 #9 C3 #5 4.336 -0.065 0.044 -0.109 1.419 4.193 0.068
C7 #9 C4 #6 3.834 -0.052 0.153 -0.206 -4.796 4.095 0.067
C8 #10 C1 #3 2.759 3.518 5.226 -1.708 -10.763 4.095 0.067
C8 #10 C2 #4 4.240 -0.067 0.059 -0.126 3.025 4.193 0.068
C8 #10 C5 #7 3.653 0.039 0.372 -0.333 2.629 4.193 0.068
C9 #11 C2 #4 3.743 -0.039 0.193 -0.232 -3.421 4.075 0.067
C9 #11 C5 #7 4.235 -0.063 0.040 -0.103 -4.037 4.075 0.067
C9 #11 C6 #8 2.898 1.979 3.184 -1.205 0.467 4.075 0.067
C10 #12 N1 #2 4.404 -0.046 0.013 -0.059 -7.171 3.867 0.069
C10 #12 C1 #3 3.908 -0.068 0.080 -0.148 3.663 3.961 0.068
C10 #12 C4 #6 4.453 -0.048 0.015 -0.063 5.516 3.961 0.068
C10 #12 C5 #7 2.980 1.424 2.431 -1.007 -1.540 4.075 0.067
C10 #12 C9 #11 3.910 -0.068 0.074 -0.142 3.340 3.938 0.068
C11 #13 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068
C11 #13 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067
C11 #13 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067
C11 #13 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067
C12 #14 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068
C12 #14 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067
C12 #14 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067
C12 #14 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067
H2 #15 N1 #2 2.560 0.641 1.103 -0.462 -9.963 3.489 0.031
H2 #15 C4 #6 3.437 -0.024 0.055 -0.079 5.798 3.633 0.027
H2 #15 C5 #7 3.923 -0.023 0.016 -0.039 -1.700 3.793 0.025
H2 #15 C6 #8 3.511 -0.017 0.065 -0.081 0.151 3.793 0.025
H3 #16 O1 #1 2.594 0.261 0.593 -0.332 -8.055 3.280 0.036
H3 #16 C1 #3 3.465 -0.025 0.050 -0.075 4.477 3.633 0.027
H3 #16 C5 #7 3.484 -0.014 0.071 -0.086 -1.434 3.793 0.025
H3 #16 C6 #8 3.966 -0.023 0.014 -0.037 0.179 3.793 0.025
H3 #16 H2 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H5 #17 O1 #1 2.551 0.339 0.708 -0.369 -8.187 3.280 0.036
H5 #17 C1 #3 3.467 -0.025 0.050 -0.075 4.475 3.633 0.027
H5 #17 C2 #4 3.918 -0.024 0.016 -0.040 -1.702 3.793 0.025
H5 #17 C3 #5 3.463 -0.012 0.077 -0.089 -1.442 3.793 0.025
H5 #17 C7 #9 2.767 0.543 0.921 -0.378 -1.833 3.793 0.025
H5 #17 C10 #12 2.684 0.470 0.845 -0.375 2.518 3.599 0.028
H8 #18 N1 #2 3.476 -0.031 0.033 -0.064 -7.374 3.489 0.031
H8 #18 C1 #3 3.845 -0.025 0.013 -0.038 5.386 3.633 0.027
H8 #18 C6 #8 3.398 -0.004 0.097 -0.101 0.156 3.793 0.025
H8 #18 C10 #12 2.675 0.491 0.874 -0.383 1.895 3.599 0.028
H8 #18 C11 #13 2.798 0.265 0.552 -0.287 0.000 3.599 0.028
H8 #18 C12 #14 2.798 0.265 0.552 -0.287 0.000 3.599 0.028
H111 #19 N1 #2 2.696 0.321 0.653 -0.332 0.000 3.489 0.031
H111 #19 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027
H111 #19 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025
H111 #19 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025
H111 #19 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025
H111 #19 C12 #14 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H211 #20 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H211 #20 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027
H211 #20 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H211 #20 C12 #14 2.759 0.324 0.638 -0.314 0.000 3.599 0.028
H311 #21 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031
H311 #21 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H311 #21 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025
H311 #21 C12 #14 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H311 #21 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H110 #22 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025
H110 #22 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025
H110 #22 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025
H110 #22 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H210 #23 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025
H210 #23 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025
H210 #23 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025
H210 #23 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H310 #24 C5 #7 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025
H310 #24 C6 #8 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025
H310 #24 C8 #10 2.611 1.039 1.587 -0.547 0.000 3.793 0.025
H310 #24 H8 #18 2.335 0.170 0.376 -0.205 0.000 2.970 0.022
H112 #25 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H112 #25 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027
H112 #25 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H112 #25 C11 #13 2.759 0.324 0.639 -0.314 0.000 3.599 0.028
H112 #25 H211 #20 2.554 0.023 0.138 -0.115 0.000 2.970 0.022
H112 #25 H311 #21 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022
H212 #26 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031
H212 #26 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H212 #26 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025
H212 #26 C11 #13 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H212 #26 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H212 #26 H211 #20 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022
H212 #26 H311 #21 2.603 0.008 0.110 -0.102 0.000 2.970 0.022
H312 #27 N1 #2 2.696 0.322 0.653 -0.332 0.000 3.489 0.031
H312 #27 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027
H312 #27 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025
H312 #27 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025
H312 #27 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025
H312 #27 C11 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DISJOE
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 32 O2 #3 32 O3 #4 35
O4 #5 6 N1 #6 45 C1 #7 2 C2 #8 2
C3 #9 1 C4 #10 1 H3 #11 5 H4 #12 5
H5 #13 5 H3F #14 5 H4F #15 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O2N O2 #3 O2N O3 #4 OM2
O4 #5 OC=C N1 #6 NO2 C1 #7 C=C C2 #8 C=C
C3 #9 CR C4 #10 CR H3 #11 HC H4 #12 HC
H5 #13 HC H3F #14 HC H4F #15 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.140 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.850
O4 #5 -0.357 N1 #6 0.836 C1 #7 0.344 C2 #8 -0.073
C3 #9 0.280 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H3F #14 0.000 H4F #15 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 -1.000
O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H3F #14 0.000 H4F #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.64152
Bond Stretching 2.35427
Angle Bending 13.94936
Out-of-Plane Bending 0.64063
Stretch-Bend -0.65254
Bond Torsion
Rotatable Bonds 6.01628
Ring Bonds 0.00000
Total Torsion 6.01628
Nonbonded
vdW Repulsion 28.83556
vdW Attraction -14.21104
Net vdW 14.62453
Electrostatic 39.70899
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #7 12 2 0 1.734 1.720 0.014 0.045 3.390
O1 #2 N1 #6 32 45 0 1.246 1.233 0.013 0.108 9.420
O2 #3 N1 #6 32 45 0 1.246 1.233 0.013 0.108 9.420
O3 #4 C2 #8 35 2 0 1.270 1.250 0.020 0.286 10.343
O4 #5 C2 #8 6 2 0 1.425 1.373 0.052 0.986 5.520
O4 #5 C3 #9 6 1 0 1.430 1.418 0.012 0.054 5.047
N1 #6 C1 #7 45 2 0 1.455 1.430 0.025 0.207 4.725
C1 #7 C2 #8 2 2 0 1.361 1.333 0.028 0.516 9.505
C3 #9 C4 #10 1 1 0 1.519 1.508 0.011 0.033 4.258
C3 #9 H3 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #9 H3F #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #10 H4 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #10 H5 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H4F #15 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3543
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O4 #5 C3 2 6 1 0 115.222 103.614 11.608 2.625 0.967
O1 N1 #6 O2 32 45 32 0 124.289 128.036 -3.747 0.463 1.467
O1 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294
O2 N1 #6 C1 32 45 2 0 117.527 118.082 -0.555 0.009 1.294
CL1 C1 #7 N1 12 2 45 0 116.053 115.543 0.510 0.006 1.076
CL1 C1 #7 C2 12 2 2 0 125.286 120.132 5.154 0.523 0.931
N1 C1 #7 C2 45 2 2 0 118.661 109.231 9.430 2.175 1.194
O3 C2 #8 O4 35 2 6 0 122.795 132.391 -9.596 2.524 1.172
O3 C2 #8 C1 35 2 2 0 126.591 137.103 -10.512 2.369 0.911
O4 C2 #8 C1 6 2 2 0 110.614 121.267 -10.653 2.986 1.117
O4 C3 #9 C4 6 1 1 0 107.732 108.133 -0.401 0.004 0.992
O4 C3 #9 H3 6 1 5 0 110.469 108.577 1.892 0.060 0.781
O4 C3 #9 H3F 6 1 5 0 110.470 108.577 1.893 0.061 0.781
C4 C3 #9 H3 1 1 5 0 108.947 110.549 -1.602 0.036 0.636
C4 C3 #9 H3F 1 1 5 0 108.948 110.549 -1.601 0.036 0.636
H3 C3 #9 H3F 5 1 5 0 110.213 108.836 1.377 0.021 0.516
C3 C4 #10 H4 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C3 C4 #10 H5 1 1 5 0 110.892 110.549 0.343 0.002 0.636
C3 C4 #10 H4F 1 1 5 0 110.605 110.549 0.056 0.000 0.636
H4 C4 #10 H5 5 1 5 0 108.853 108.836 0.017 0.000 0.516
H4 C4 #10 H4F 5 1 5 0 106.922 108.836 -1.914 0.042 0.516
H5 C4 #10 H4F 5 1 5 0 108.852 108.836 0.016 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 13.9494
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O4 #5 C3 2 6 1 0 115.222 11.608 0.052 0.574 0.375
C3 O4 #5 C2 1 6 2 0 115.222 11.608 0.012 0.057 0.157
O1 N1 #6 O2 32 45 32 0 124.289 -3.747 0.013 -0.036 0.300
O2 N1 #6 O1 32 45 32 0 124.289 -3.747 0.013 -0.036 0.300
O1 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300
C1 N1 #6 O1 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300
O2 N1 #6 C1 32 45 2 0 117.527 -0.555 0.013 -0.005 0.300
C1 N1 #6 O2 2 45 32 0 117.527 -0.555 0.025 -0.011 0.300
CL1 C1 #7 N1 12 2 45 0 116.053 0.510 0.014 0.009 0.500
N1 C1 #7 CL1 45 2 12 0 116.053 0.510 0.025 0.010 0.300
CL1 C1 #7 C2 12 2 2 0 125.286 5.154 0.014 0.089 0.500
C2 C1 #7 CL1 2 2 12 0 125.286 5.154 0.028 0.110 0.300
N1 C1 #7 C2 45 2 2 0 118.661 9.430 0.025 0.180 0.300
C2 C1 #7 N1 2 2 45 0 118.661 9.430 0.028 0.201 0.300
O3 C2 #8 O4 35 2 6 0 122.795 -9.596 0.020 -0.145 0.300
O4 C2 #8 O3 6 2 35 0 122.795 -9.596 0.052 -0.379 0.300
O3 C2 #8 C1 35 2 2 0 126.591 -10.512 0.020 -0.158 0.300
C1 C2 #8 O3 2 2 35 0 126.591 -10.512 0.028 -0.224 0.300
O4 C2 #8 C1 6 2 2 0 110.614 -10.653 0.052 -0.809 0.576
C1 C2 #8 O4 2 2 6 0 110.614 -10.653 0.028 -0.089 0.118
O4 C3 #9 C4 6 1 1 0 107.732 -0.401 0.012 -0.005 0.417
C4 C3 #9 O4 1 1 6 0 107.732 -0.401 0.011 -0.002 0.173
O4 C3 #9 H3 6 1 5 0 110.469 1.892 0.012 0.026 0.436
H3 C3 #9 O4 5 1 6 0 110.469 1.892 0.003 0.000 0.013
O4 C3 #9 H3F 6 1 5 0 110.470 1.893 0.012 0.026 0.436
H3F C3 #9 O4 5 1 6 0 110.470 1.893 0.003 0.000 0.013
C4 C3 #9 H3 1 1 5 0 108.947 -1.602 0.011 -0.010 0.227
H3 C3 #9 C4 5 1 1 0 108.947 -1.602 0.003 -0.001 0.070
C4 C3 #9 H3F 1 1 5 0 108.948 -1.601 0.011 -0.010 0.227
H3F C3 #9 C4 5 1 1 0 108.948 -1.601 0.003 -0.001 0.070
H3 C3 #9 H3F 5 1 5 0 110.213 1.377 0.003 0.001 0.115
H3F C3 #9 H3 5 1 5 0 110.213 1.377 0.003 0.001 0.115
C3 C4 #10 H4 1 1 5 0 110.608 0.059 0.011 0.000 0.227
H4 C4 #10 C3 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C3 C4 #10 H5 1 1 5 0 110.892 0.343 0.011 0.002 0.227
H5 C4 #10 C3 5 1 1 0 110.892 0.343 0.001 0.000 0.070
C3 C4 #10 H4F 1 1 5 0 110.605 0.056 0.011 0.000 0.227
H4F C4 #10 C3 5 1 1 0 110.605 0.056 0.002 0.000 0.070
H4 C4 #10 H5 5 1 5 0 108.853 0.017 0.002 0.000 0.115
H5 C4 #10 H4 5 1 5 0 108.853 0.017 0.001 0.000 0.115
H4 C4 #10 H4F 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
H4F C4 #10 H4 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
H5 C4 #10 H4F 5 1 5 0 108.852 0.016 0.001 0.000 0.115
H4F C4 #10 H5 5 1 5 0 108.852 0.016 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6525
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 O2 C1 #7 32 45 32 2 -8.441 0.234 0.150
O1 N1 C1 O2 #3 32 45 2 32 7.860 0.203 0.150
O2 N1 C1 O1 #2 32 45 2 32 -7.860 0.203 0.150
CL1 C1 N1 C2 #8 12 2 45 2 0.000 0.000 0.020
CL1 C1 C2 N1 #6 12 2 2 45 0.000 0.000 0.020
N1 C1 C2 CL1 #1 45 2 2 12 0.000 0.000 0.020
O3 C2 O4 C1 #7 35 2 6 2 0.000 0.000 0.020
O3 C2 C1 O4 #5 35 2 2 6 0.000 0.000 0.020
O4 C2 C1 O3 #4 6 2 2 35 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6406
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #7 N1 #6 O1 12 2 45 32 0 -85.563 2.187 0.000 2.200 0.000
CL1 C1 #7 N1 #6 O2 12 2 45 32 0 85.565 2.187 0.000 2.200 0.000
CL1 C1 #7 C2 #8 O3 12 2 2 35 0 180.000 0.000 0.000 12.000 0.000
CL1 C1 #7 C2 #8 O4 12 2 2 6 0 0.001 0.000 0.000 12.000 0.000
O1 N1 #6 C1 #7 C2 32 45 2 2 0 94.438 2.199 0.000 2.212 0.000
O2 N1 #6 C1 #7 C2 32 45 2 2 0 -94.434 2.199 0.000 2.212 0.000
O3 C2 #8 O4 #5 C3 35 2 6 1 0 0.001 0.000 0.000 3.100 0.000
O3 C2 #8 C1 #7 N1 35 2 2 45 0 -0.001 0.000 0.000 12.000 0.000
O4 C2 #8 C1 #7 N1 6 2 2 45 0 180.000 0.000 0.000 12.000 0.000
O4 C3 #9 C4 #10 H4 6 1 1 5 0 59.133 0.295 -0.654 1.072 0.279
O4 C3 #9 C4 #10 H5 6 1 1 5 0 180.000 0.000 -0.654 1.072 0.279
O4 C3 #9 C4 #10 H4F 6 1 1 5 0 -59.135 0.295 -0.654 1.072 0.279
C1 C2 #8 O4 #5 C3 2 2 6 1 0 -180.000 0.000 -1.953 3.953 -1.055
C2 O4 #5 C3 #9 C4 2 6 1 1 0 -180.000 0.000 0.000 0.000 0.200
C2 O4 #5 C3 #9 H3 2 6 1 5 0 -61.104 0.000 0.000 0.000 0.306
C2 O4 #5 C3 #9 H3F 2 6 1 5 0 61.103 0.000 0.000 0.000 0.306
H3 C3 #9 C4 #10 H4 5 1 1 5 0 -60.731 -0.843 0.284 -1.386 0.314
H3 C3 #9 C4 #10 H5 5 1 1 5 0 60.136 -0.830 0.284 -1.386 0.314
H3 C3 #9 C4 #10 H4F 5 1 1 5 0 -178.999 0.000 0.284 -1.386 0.314
H4 C4 #10 C3 #9 H3F 5 1 1 5 0 178.998 0.000 0.284 -1.386 0.314
H5 C4 #10 C3 #9 H3F 5 1 1 5 0 -60.135 -0.830 0.284 -1.386 0.314
H3F C3 #9 C4 #10 H4F 5 1 1 5 0 60.730 -0.843 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 6.0163
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.350 14.625 28.836 -14.211 39.709 6.016
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 CL1 #1 3.344 0.141 0.860 -0.718 5.343 3.888 0.135
O2 #3 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135
O3 #4 CL1 #1 3.958 -0.118 0.307 -0.425 7.395 4.203 0.143
O3 #4 O1 #2 3.430 0.100 0.478 -0.379 42.174 4.030 0.066
O3 #4 O2 #3 3.430 0.100 0.478 -0.379 42.175 4.030 0.066
O4 #5 CL1 #1 2.866 2.388 4.218 -1.830 4.265 3.866 0.132
N1 #6 O3 #4 2.828 3.645 5.445 -1.800 -61.464 4.178 0.073
N1 #6 O4 #5 3.658 -0.063 0.122 -0.185 -20.022 3.827 0.069
C2 #8 O1 #2 3.171 0.369 0.909 -0.540 2.947 3.955 0.064
C2 #8 O2 #3 3.171 0.369 0.909 -0.540 2.947 3.955 0.064
C3 #9 CL1 #1 4.291 -0.119 0.058 -0.176 -2.999 4.017 0.136
C3 #9 O3 #4 2.732 4.469 6.491 -2.022 -21.305 4.141 0.069
C3 #9 C1 #7 3.594 0.014 0.316 -0.302 6.591 4.075 0.067
C4 #10 CL1 #1 4.876 -0.065 0.011 -0.076 0.000 4.017 0.136
C4 #10 O3 #4 4.229 -0.068 0.053 -0.121 0.000 4.141 0.069
C4 #10 C1 #7 4.667 -0.043 0.011 -0.055 0.000 4.075 0.067
C4 #10 C2 #8 3.706 -0.029 0.218 -0.247 0.000 4.075 0.067
H3 #11 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025
H3 #11 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025
H3 #11 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025
H4 #12 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035
H4 #12 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H4 #12 H3 #11 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H5 #13 O4 #5 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035
H5 #13 H3 #11 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H3F #14 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025
H3F #14 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025
H3F #14 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025
H3F #14 H4 #12 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H3F #14 H5 #13 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H4F #15 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035
H4F #15 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H4F #15 H3 #11 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H4F #15 H3F #14 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DITRAZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 57 N1 #3 55 N2 #4 55
N3 #5 8 C2 #6 1 H1 #7 36 H2 #8 36
H33 #9 36 H4 #10 23 H5 #11 23 H6 #12 5
H7 #13 5 H8 #14 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CNN+ N1 #3 NCN+ N2 #4 NCN+
N3 #5 NR C2 #6 CR H1 #7 HNN+ H2 #8 HNN+
H33 #9 HNN+ H4 #10 HNR H5 #11 HNR H6 #12 HC
H7 #13 HC H8 #14 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.361 C1 #2 0.840 N1 #3 -0.754 N2 #4 -0.527
N3 #5 -0.497 C2 #6 0.230 H1 #7 0.450 H2 #8 0.450
H33 #9 0.450 H4 #10 0.360 H5 #11 0.360 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 N1 #3 0.500 N2 #4 0.500
N3 #5 0.000 C2 #6 0.000 H1 #7 0.000 H2 #8 0.000
H33 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.28388
Bond Stretching 0.60358
Angle Bending 5.16768
Out-of-Plane Bending 0.01525
Stretch-Bend 0.36747
Bond Torsion
Rotatable Bonds 7.91134
Ring Bonds 0.00000
Total Torsion 7.91134
Nonbonded
vdW Repulsion 10.84575
vdW Attraction -6.32054
Net vdW 4.52521
Electrostatic 6.69335
RMS gradient = 2.77E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 15 57 0 1.734 1.713 0.021 0.116 3.993
S1 #1 C2 #6 15 1 0 1.809 1.805 0.004 0.004 2.893
C1 #2 N1 #3 57 55 0 1.313 1.319 -0.006 0.019 7.227
C1 #2 N2 #4 57 55 0 1.334 1.319 0.015 0.113 7.227
N1 #3 H1 #7 55 36 0 1.009 1.014 -0.005 0.013 6.744
N1 #3 H2 #8 55 36 0 1.014 1.014 0.000 0.000 6.744
N2 #4 N3 #5 55 8 0 1.392 1.360 0.032 0.296 4.229
N2 #4 H33 #9 55 36 0 1.019 1.014 0.005 0.012 6.744
N3 #5 H4 #10 8 23 0 1.026 1.019 0.007 0.021 6.490
N3 #5 H5 #11 8 23 0 1.024 1.019 0.005 0.009 6.490
C2 #6 H6 #12 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H8 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.6036
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 57 15 1 0 99.672 98.686 0.986 0.028 1.301
S1 C1 #2 N1 15 57 55 0 115.476 123.646 -8.170 1.520 0.983
S1 C1 #2 N2 15 57 55 0 123.293 123.646 -0.353 0.003 0.983
N1 C1 #2 N2 55 57 55 0 121.214 126.476 -5.262 0.538 0.855
C1 N1 #3 H1 57 55 36 0 123.433 119.499 3.934 0.219 0.663
C1 N1 #3 H2 57 55 36 0 117.680 119.499 -1.819 0.049 0.663
H1 N1 #3 H2 36 55 36 0 118.876 117.729 1.147 0.010 0.355
C1 N2 #4 N3 57 55 8 0 120.061 113.209 6.852 1.234 1.259
C1 N2 #4 H33 57 55 36 0 118.389 119.499 -1.110 0.018 0.663
N3 N2 #4 H33 8 55 36 0 121.510 122.000 -0.490 0.003 0.656
N2 N3 #5 H4 55 8 23 0 112.086 106.000 6.086 0.675 0.868
N2 N3 #5 H5 55 8 23 0 111.853 106.000 5.853 0.625 0.868
H4 N3 #5 H5 23 8 23 0 110.237 105.998 4.239 0.227 0.595
S1 C2 #6 H6 15 1 5 0 110.601 109.609 0.992 0.012 0.576
S1 C2 #6 H7 15 1 5 0 110.171 109.609 0.562 0.004 0.576
S1 C2 #6 H8 15 1 5 0 109.383 109.609 -0.226 0.001 0.576
H6 C2 #6 H7 5 1 5 0 109.197 108.836 0.361 0.001 0.516
H6 C2 #6 H8 5 1 5 0 108.704 108.836 -0.132 0.000 0.516
H7 C2 #6 H8 5 1 5 0 108.745 108.836 -0.091 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1677
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 57 15 1 0 99.672 0.986 0.021 0.015 0.300
C2 S1 #1 C1 1 15 57 0 99.672 0.986 0.004 0.003 0.300
S1 C1 #2 N1 15 57 55 0 115.476 -8.170 0.021 -0.211 0.500
N1 C1 #2 S1 55 57 15 0 115.476 -8.170 -0.006 0.037 0.300
S1 C1 #2 N2 15 57 55 0 123.293 -0.353 0.021 -0.009 0.500
N2 C1 #2 S1 55 57 15 0 123.293 -0.353 0.015 -0.004 0.300
N1 C1 #2 N2 55 57 55 0 121.214 -5.262 -0.006 0.010 0.125
N2 C1 #2 N1 55 57 55 0 121.214 -5.262 0.015 -0.025 0.125
C1 N1 #3 H1 57 55 36 0 123.433 3.934 -0.006 -0.005 0.080
H1 N1 #3 C1 36 55 57 0 123.433 3.934 -0.005 -0.005 0.093
C1 N1 #3 H2 57 55 36 0 117.680 -1.819 -0.006 0.002 0.080
H2 N1 #3 C1 36 55 57 0 117.680 -1.819 0.000 0.000 0.093
H1 N1 #3 H2 36 55 36 0 118.876 1.147 -0.005 -0.002 0.106
H2 N1 #3 H1 36 55 36 0 118.876 1.147 0.000 0.000 0.106
C1 N2 #4 N3 57 55 8 0 120.061 6.852 0.015 0.077 0.300
N3 N2 #4 C1 8 55 57 0 120.061 6.852 0.032 0.166 0.300
C1 N2 #4 H33 57 55 36 0 118.389 -1.110 0.015 -0.003 0.080
H33 N2 #4 C1 36 55 57 0 118.389 -1.110 0.005 -0.001 0.093
N3 N2 #4 H33 8 55 36 0 121.510 -0.490 0.032 -0.012 0.300
H33 N2 #4 N3 36 55 8 0 121.510 -0.490 0.005 -0.001 0.100
N2 N3 #5 H4 55 8 23 0 112.086 6.086 0.032 0.148 0.300
H4 N3 #5 N2 23 8 55 0 112.086 6.086 0.007 0.010 0.100
N2 N3 #5 H5 55 8 23 0 111.853 5.853 0.032 0.142 0.300
H5 N3 #5 N2 23 8 55 0 111.853 5.853 0.005 0.007 0.100
H4 N3 #5 H5 23 8 23 0 110.237 4.239 0.007 0.014 0.190
H5 N3 #5 H4 23 8 23 0 110.237 4.239 0.005 0.009 0.190
S1 C2 #6 H6 15 1 5 0 110.601 0.992 0.004 0.003 0.255
H6 C2 #6 S1 5 1 15 0 110.601 0.992 0.000 0.000 0.018
S1 C2 #6 H7 15 1 5 0 110.171 0.562 0.004 0.002 0.255
H7 C2 #6 S1 5 1 15 0 110.171 0.562 0.000 0.000 0.018
S1 C2 #6 H8 15 1 5 0 109.383 -0.226 0.004 -0.001 0.255
H8 C2 #6 S1 5 1 15 0 109.383 -0.226 0.000 0.000 0.018
H6 C2 #6 H7 5 1 5 0 109.197 0.361 0.000 0.000 0.115
H7 C2 #6 H6 5 1 5 0 109.197 0.361 0.000 0.000 0.115
H6 C2 #6 H8 5 1 5 0 108.704 -0.132 0.000 0.000 0.115
H8 C2 #6 H6 5 1 5 0 108.704 -0.132 0.000 0.000 0.115
H7 C2 #6 H8 5 1 5 0 108.745 -0.091 0.000 0.000 0.115
H8 C2 #6 H7 5 1 5 0 108.745 -0.091 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3675
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 N1 N2 #4 15 57 55 55 -1.219 0.003 0.080
S1 C1 N2 N1 #3 15 57 55 55 1.317 0.003 0.080
N1 C1 N2 S1 #1 55 57 55 15 -1.287 0.003 0.080
C1 N1 H1 H2 #8 57 55 36 36 1.056 0.000 0.020
C1 N1 H2 H1 #7 57 55 36 36 -0.995 0.000 0.020
H1 N1 H2 C1 #2 36 55 36 57 1.006 0.000 0.020
C1 N2 N3 H33 #9 57 55 8 36 -2.014 0.002 0.020
C1 N2 H33 N3 #5 57 55 36 8 1.982 0.002 0.020
N3 N2 H33 C1 #2 8 55 36 57 -2.045 0.002 0.020
N2 N3 H4 H5 #11 55 8 23 23 49.982 0.000 0.000
N2 N3 H5 H4 #10 55 8 23 23 -49.871 0.000 0.000
H4 N3 H5 N2 #4 23 8 23 55 49.142 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 N1 #3 H1 15 57 55 36 0 179.182 0.002 0.000 10.000 0.000
S1 C1 #2 N1 #3 H2 15 57 55 36 0 0.374 0.000 0.000 10.000 0.000
S1 C1 #2 N2 #4 N3 15 57 55 8 0 1.634 0.008 0.000 10.000 0.000
S1 C1 #2 N2 #4 H33 15 57 55 36 0 179.344 0.001 0.000 10.000 0.000
C1 S1 #1 C2 #6 H6 57 15 1 5 0 61.487 0.001 0.000 0.000 0.400
C1 S1 #1 C2 #6 H7 57 15 1 5 0 -59.331 0.000 0.000 0.000 0.400
C1 S1 #1 C2 #6 H8 57 15 1 5 0 -178.815 0.000 0.000 0.000 0.400
C1 N2 #4 N3 #5 H4 57 55 8 23 0 -29.034 0.848 0.000 3.600 0.000
C1 N2 #4 N3 #5 H5 57 55 8 23 0 -153.431 0.720 0.000 3.600 0.000
N1 C1 #2 S1 #1 C2 55 57 15 1 0 96.896 1.402 0.000 1.423 0.000
N1 C1 #2 N2 #4 N3 55 57 55 8 0 -179.906 0.000 0.000 10.000 0.000
N1 C1 #2 N2 #4 H33 55 57 55 36 0 -2.196 0.974 0.273 8.025 0.692
N2 C1 #2 S1 #1 C2 55 57 15 1 0 -84.562 1.410 0.000 1.423 0.000
N2 C1 #2 N1 #3 H1 55 57 55 36 0 0.607 0.966 0.273 8.025 0.692
N2 C1 #2 N1 #3 H2 55 57 55 36 0 -178.201 0.010 0.273 8.025 0.692
H33 N2 #4 N3 #5 H4 36 55 8 23 0 153.329 0.725 0.000 3.600 0.000
H33 N2 #4 N3 #5 H5 36 55 8 23 0 28.931 0.842 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 7.9113
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.130 4.525 10.846 -6.321 6.693 7.911
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #5 S1 #1 2.993 4.062 6.518 -2.456 14.684 4.215 0.134
N3 #5 N1 #3 3.574 -0.044 0.190 -0.234 25.767 3.872 0.069
C2 #6 N1 #3 3.445 -0.020 0.247 -0.267 -12.366 3.819 0.068
C2 #6 N2 #4 3.423 -0.012 0.266 -0.278 -8.698 3.819 0.068
C2 #6 N3 #5 3.526 0.008 0.318 -0.309 -10.615 3.984 0.070
H1 #7 N2 #4 2.578 0.137 0.400 -0.263 -22.495 3.146 0.036
H2 #8 S1 #1 2.616 -0.023 0.068 -0.092 -15.175 2.793 0.030
H2 #8 N2 #4 3.207 -0.035 0.028 -0.064 -18.150 3.146 0.036
H2 #8 C2 #6 3.467 -0.030 0.016 -0.046 9.772 3.276 0.033
H33 #9 N1 #3 2.509 0.225 0.537 -0.312 -33.034 3.146 0.036
H33 #9 H1 #7 2.360 -0.007 0.077 -0.084 27.901 2.614 0.022
H4 #10 S1 #1 2.543 -0.014 0.097 -0.110 -16.640 2.793 0.030
H4 #10 C1 #2 2.510 0.349 0.707 -0.358 29.411 3.252 0.033
H4 #10 C2 #6 3.309 -0.033 0.029 -0.062 8.186 3.276 0.033
H5 #11 C1 #2 3.187 -0.033 0.043 -0.076 23.260 3.252 0.033
H5 #11 H33 #9 2.351 -0.005 0.081 -0.086 16.801 2.614 0.022
H6 #12 C1 #2 2.911 0.116 0.330 -0.214 0.000 3.563 0.029
H6 #12 N2 #4 3.187 -0.025 0.077 -0.102 0.000 3.409 0.033
H6 #12 N3 #5 3.005 0.106 0.308 -0.202 0.000 3.667 0.028
H6 #12 H4 #10 2.947 -0.019 0.011 -0.030 0.000 2.792 0.021
H7 #13 C1 #2 2.885 0.138 0.365 -0.227 0.000 3.563 0.029
H7 #13 N1 #3 3.224 -0.028 0.066 -0.094 0.000 3.409 0.033
H7 #13 N2 #4 3.729 -0.026 0.010 -0.036 0.000 3.409 0.033
H8 #14 C1 #2 3.684 -0.028 0.019 -0.046 0.000 3.563 0.029
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DITYAG10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 7 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 3 C8 #10 1 C9 #11 20 C10 #12 20
C11 #13 20 C12 #14 20 H2 #15 5 H3 #16 5
H5 #17 5 H6 #18 5 H81 #19 5 H82 #20 5
H9 #21 5 H101 #22 5 H102 #23 5 H111 #24 5
H112 #25 5 H121 #26 5 H122 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O=CR C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 C=OR C8 #10 CR C9 #11 CR4R C10 #12 CR4R
C11 #13 CR4R C12 #14 CR4R H2 #15 HC H3 #16 HC
H5 #17 HC H6 #18 HC H81 #19 HC H82 #20 HC
H9 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC
H112 #25 HC H121 #26 HC H122 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 O1 #2 -0.570 C1 #3 0.086 C2 #4 -0.150
C3 #5 -0.150 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150
C7 #9 0.423 C8 #10 0.061 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150
H5 #17 0.150 H6 #18 0.150 H81 #19 0.000 H82 #20 0.000
H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000
H112 #25 0.000 H121 #26 0.000 H122 #27 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000
H5 #17 0.000 H6 #18 0.000 H81 #19 0.000 H82 #20 0.000
H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000
H112 #25 0.000 H121 #26 0.000 H122 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.54242
Bond Stretching 2.75191
Angle Bending 3.87521
Out-of-Plane Bending 0.00009
Stretch-Bend 0.01683
Bond Torsion
Rotatable Bonds -0.56697
Ring Bonds 6.16267
Total Torsion 5.59571
Nonbonded
vdW Repulsion 48.40613
vdW Attraction -25.21825
Net vdW 23.18789
Electrostatic 11.11478
RMS gradient = 2.10E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #6 12 37 0 1.720 1.721 -0.001 0.000 3.378
O1 #2 C7 #9 7 3 0 1.229 1.222 0.007 0.050 12.950
C1 #3 C2 #4 37 37 0 1.401 1.374 0.027 0.281 5.573
C1 #3 C6 #8 37 37 0 1.403 1.374 0.029 0.328 5.573
C1 #3 C7 #9 37 3 1 1.496 1.457 0.039 0.457 4.488
C2 #4 C3 #5 37 37 0 1.400 1.374 0.026 0.254 5.573
C2 #4 H2 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C3 #5 C4 #6 37 37 0 1.394 1.374 0.020 0.154 5.573
C3 #5 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.392 1.374 0.018 0.129 5.573
C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573
C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #8 H6 #18 37 5 0 1.089 1.084 0.005 0.011 5.306
C7 #9 C8 #10 3 1 0 1.518 1.492 0.026 0.194 4.190
C8 #10 C9 #11 1 20 0 1.525 1.504 0.021 0.142 4.650
C8 #10 H81 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H82 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #11 C10 #12 20 20 0 1.553 1.526 0.027 0.184 3.663
C9 #11 C12 #14 20 20 0 1.552 1.526 0.026 0.173 3.663
C9 #11 H9 #21 20 5 0 1.100 1.093 0.007 0.018 4.852
C10 #12 C11 #13 20 20 0 1.542 1.526 0.016 0.066 3.663
C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.004 4.852
C10 #12 H102 #23 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 C12 #14 20 20 0 1.542 1.526 0.016 0.067 3.663
C11 #13 H111 #24 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 H112 #25 20 5 0 1.096 1.093 0.003 0.003 4.852
C12 #14 H121 #26 20 5 0 1.096 1.093 0.003 0.004 4.852
C12 #14 H122 #27 20 5 0 1.093 1.093 0.000 0.000 4.852
TOTAL BOND STRAIN ENERGY = 2.7519
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 37 37 37 0 119.196 119.977 -0.781 0.009 0.669
C2 C1 #3 C7 37 37 3 1 122.450 114.475 7.975 1.051 0.798
C6 C1 #3 C7 37 37 3 1 118.354 114.475 3.879 0.256 0.798
C1 C2 #4 C3 37 37 37 0 120.155 119.977 0.178 0.000 0.669
C1 C2 #4 H2 37 37 5 0 121.757 120.571 1.186 0.017 0.563
C3 C2 #4 H2 37 37 5 0 118.087 120.571 -2.484 0.077 0.563
C2 C3 #5 C4 37 37 37 0 120.040 119.977 0.063 0.000 0.669
C2 C3 #5 H3 37 37 5 0 119.722 120.571 -0.849 0.009 0.563
C4 C3 #5 H3 37 37 5 0 120.239 120.571 -0.332 0.001 0.563
CL1 C4 #6 C3 12 37 37 0 119.786 118.495 1.291 0.034 0.950
CL1 C4 #6 C5 12 37 37 0 119.881 118.495 1.386 0.040 0.950
C3 C4 #6 C5 37 37 37 0 120.333 119.977 0.356 0.002 0.669
C4 C5 #7 C6 37 37 37 0 119.710 119.977 -0.267 0.001 0.669
C4 C5 #7 H5 37 37 5 0 120.606 120.571 0.035 0.000 0.563
C6 C5 #7 H5 37 37 5 0 119.684 120.571 -0.887 0.010 0.563
C1 C6 #8 C5 37 37 37 0 120.565 119.977 0.588 0.005 0.669
C1 C6 #8 H6 37 37 5 0 120.262 120.571 -0.309 0.001 0.563
C5 C6 #8 H6 37 37 5 0 119.172 120.571 -1.399 0.024 0.563
O1 C7 #9 C1 7 3 37 1 119.105 119.968 -0.863 0.012 0.734
O1 C7 #9 C8 7 3 1 0 122.077 124.410 -2.333 0.114 0.938
C1 C7 #9 C8 37 3 1 1 118.818 115.191 3.627 0.295 1.051
C7 C8 #10 C9 3 1 20 0 113.779 111.830 1.949 0.080 0.969
C7 C8 #10 H81 3 1 5 0 107.928 108.385 -0.457 0.003 0.650
C7 C8 #10 H82 3 1 5 0 108.249 108.385 -0.136 0.000 0.650
C9 C8 #10 H81 20 1 5 0 108.499 111.000 -2.501 0.098 0.706
C9 C8 #10 H82 20 1 5 0 109.546 111.000 -1.454 0.033 0.706
H81 C8 #10 H82 5 1 5 0 108.726 108.836 -0.110 0.000 0.516
C8 C9 #11 C10 1 20 20 0 117.294 113.313 3.981 0.170 0.502
C8 C9 #11 C12 1 20 20 0 115.806 113.313 2.493 0.067 0.502
C8 C9 #11 H9 1 20 5 0 111.322 114.057 -2.735 0.070 0.417
C10 C9 #11 C12 20 20 20 4 86.616 90.294 -3.678 0.350 1.149
C10 C9 #11 H9 20 20 5 0 112.271 113.940 -1.669 0.035 0.564
C12 C9 #11 H9 20 20 5 0 111.429 113.940 -2.511 0.079 0.564
C9 C10 #12 C11 20 20 20 4 87.290 90.294 -3.004 0.232 1.149
C9 C10 #12 H101 20 20 5 0 114.535 113.940 0.595 0.004 0.564
C9 C10 #12 H102 20 20 5 0 115.772 113.940 1.832 0.041 0.564
C11 C10 #12 H101 20 20 5 0 113.566 113.940 -0.374 0.002 0.564
C11 C10 #12 H102 20 20 5 0 115.541 113.940 1.601 0.031 0.564
H101 C10 #12 H102 5 20 5 0 108.968 109.107 -0.139 0.000 0.439
C10 C11 #13 C12 20 20 20 4 87.359 90.294 -2.935 0.221 1.149
C10 C11 #13 H111 20 20 5 0 115.845 113.940 1.905 0.044 0.564
C10 C11 #13 H112 20 20 5 0 113.738 113.940 -0.202 0.001 0.564
C12 C11 #13 H111 20 20 5 0 115.850 113.940 1.910 0.044 0.564
C12 C11 #13 H112 20 20 5 0 113.741 113.940 -0.199 0.000 0.564
H111 C11 #13 H112 5 20 5 0 109.102 109.107 -0.005 0.000 0.439
C9 C12 #14 C11 20 20 20 4 87.320 90.294 -2.974 0.227 1.149
C9 C12 #14 H121 20 20 5 0 114.611 113.940 0.671 0.006 0.564
C9 C12 #14 H122 20 20 5 0 115.720 113.940 1.780 0.039 0.564
C11 C12 #14 H121 20 20 5 0 113.493 113.940 -0.447 0.002 0.564
C11 C12 #14 H122 20 20 5 0 115.619 113.940 1.679 0.034 0.564
H121 C12 #14 H122 5 20 5 0 108.926 109.107 -0.181 0.000 0.439
TOTAL ANGLE STRAIN ENERGY = 3.8752
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 37 37 37 0 119.196 -0.781 0.027 0.022 -0.411
C6 C1 #3 C2 37 37 37 0 119.196 -0.781 0.029 0.024 -0.411
C2 C1 #3 C7 37 37 3 1 122.450 7.975 0.027 0.118 0.217
C7 C1 #3 C2 3 37 37 1 122.450 7.975 0.039 0.140 0.179
C6 C1 #3 C7 37 37 3 1 118.354 3.879 0.029 0.062 0.217
C7 C1 #3 C6 3 37 37 1 118.354 3.879 0.039 0.068 0.179
C1 C2 #4 C3 37 37 37 0 120.155 0.178 0.027 -0.005 -0.411
C3 C2 #4 C1 37 37 37 0 120.155 0.178 0.026 -0.005 -0.411
C1 C2 #4 H2 37 37 5 0 121.757 1.186 0.027 0.020 0.250
H2 C2 #4 C1 5 37 37 0 121.757 1.186 0.002 0.002 0.279
C3 C2 #4 H2 37 37 5 0 118.087 -2.484 0.026 -0.040 0.250
H2 C2 #4 C3 5 37 37 0 118.087 -2.484 0.002 -0.003 0.279
C2 C3 #5 C4 37 37 37 0 120.040 0.063 0.026 -0.002 -0.411
C4 C3 #5 C2 37 37 37 0 120.040 0.063 0.020 -0.001 -0.411
C2 C3 #5 H3 37 37 5 0 119.722 -0.849 0.026 -0.014 0.250
H3 C3 #5 C2 5 37 37 0 119.722 -0.849 0.003 -0.002 0.279
C4 C3 #5 H3 37 37 5 0 120.239 -0.332 0.020 -0.004 0.250
H3 C3 #5 C4 5 37 37 0 120.239 -0.332 0.003 -0.001 0.279
CL1 C4 #6 C3 12 37 37 0 119.786 1.291 -0.001 -0.002 0.500
C3 C4 #6 CL1 37 37 12 0 119.786 1.291 0.020 0.019 0.300
CL1 C4 #6 C5 12 37 37 0 119.881 1.386 -0.001 -0.002 0.500
C5 C4 #6 CL1 37 37 12 0 119.881 1.386 0.018 0.019 0.300
C3 C4 #6 C5 37 37 37 0 120.333 0.356 0.020 -0.007 -0.411
C5 C4 #6 C3 37 37 37 0 120.333 0.356 0.018 -0.007 -0.411
C4 C5 #7 C6 37 37 37 0 119.710 -0.267 0.018 0.005 -0.411
C6 C5 #7 C4 37 37 37 0 119.710 -0.267 0.024 0.007 -0.411
C4 C5 #7 H5 37 37 5 0 120.606 0.035 0.018 0.000 0.250
H5 C5 #7 C4 5 37 37 0 120.606 0.035 0.003 0.000 0.279
C6 C5 #7 H5 37 37 5 0 119.684 -0.887 0.024 -0.013 0.250
H5 C5 #7 C6 5 37 37 0 119.684 -0.887 0.003 -0.002 0.279
C1 C6 #8 C5 37 37 37 0 120.565 0.588 0.029 -0.018 -0.411
C5 C6 #8 C1 37 37 37 0 120.565 0.588 0.024 -0.014 -0.411
C1 C6 #8 H6 37 37 5 0 120.262 -0.309 0.029 -0.006 0.250
H6 C6 #8 C1 5 37 37 0 120.262 -0.309 0.005 -0.001 0.279
C5 C6 #8 H6 37 37 5 0 119.172 -1.399 0.024 -0.021 0.250
H6 C6 #8 C5 5 37 37 0 119.172 -1.399 0.005 -0.005 0.279
O1 C7 #9 C1 7 3 37 2 119.105 -0.863 0.007 -0.011 0.707
C1 C7 #9 O1 37 3 7 2 119.105 -0.863 0.039 -0.001 0.007
O1 C7 #9 C8 7 3 1 0 122.077 -2.333 0.007 -0.037 0.856
C8 C7 #9 O1 1 3 7 0 122.077 -2.333 0.026 -0.023 0.154
C1 C7 #9 C8 37 3 1 2 118.818 3.627 0.039 0.074 0.207
C8 C7 #9 C1 1 3 37 2 118.818 3.627 0.026 0.051 0.217
C7 C8 #10 C9 3 1 20 0 113.779 1.949 0.026 0.038 0.300
C9 C8 #10 C7 20 1 3 0 113.779 1.949 0.021 0.031 0.300
C7 C8 #10 H81 3 1 5 0 107.928 -0.457 0.026 -0.005 0.157
H81 C8 #10 C7 5 1 3 0 107.928 -0.457 0.003 0.000 0.115
C7 C8 #10 H82 3 1 5 0 108.249 -0.136 0.026 -0.001 0.157
H82 C8 #10 C7 5 1 3 0 108.249 -0.136 0.003 0.000 0.115
C9 C8 #10 H81 20 1 5 0 108.499 -2.501 0.021 -0.043 0.327
H81 C8 #10 C9 5 1 20 0 108.499 -2.501 0.003 -0.001 0.069
C9 C8 #10 H82 20 1 5 0 109.546 -1.454 0.021 -0.025 0.327
H82 C8 #10 C9 5 1 20 0 109.546 -1.454 0.003 -0.001 0.069
H81 C8 #10 H82 5 1 5 0 108.726 -0.110 0.003 0.000 0.115
H82 C8 #10 H81 5 1 5 0 108.726 -0.110 0.003 0.000 0.115
C8 C9 #11 C10 1 20 20 0 117.294 3.981 0.021 0.038 0.179
C10 C9 #11 C8 20 20 1 0 117.294 3.981 0.027 0.001 0.004
C8 C9 #11 C12 1 20 20 0 115.806 2.493 0.021 0.024 0.179
C12 C9 #11 C8 20 20 1 0 115.806 2.493 0.026 0.001 0.004
C8 C9 #11 H9 1 20 5 0 111.322 -2.735 0.021 -0.042 0.290
H9 C9 #11 C8 5 20 1 0 111.322 -2.735 0.007 -0.005 0.098
C10 C9 #11 C12 20 20 20 4 86.616 -3.678 0.027 -0.071 0.283
C12 C9 #11 C10 20 20 20 4 86.616 -3.678 0.026 -0.069 0.283
C10 C9 #11 H9 20 20 5 0 112.271 -1.669 0.027 -0.009 0.079
H9 C9 #11 C10 5 20 20 0 112.271 -1.669 0.007 -0.003 0.101
C12 C9 #11 H9 20 20 5 0 111.429 -2.511 0.026 -0.013 0.079
H9 C9 #11 C12 5 20 20 0 111.429 -2.511 0.007 -0.005 0.101
C9 C10 #12 C11 20 20 20 4 87.290 -3.004 0.027 -0.058 0.283
C11 C10 #12 C9 20 20 20 4 87.290 -3.004 0.016 -0.034 0.283
C9 C10 #12 H101 20 20 5 0 114.535 0.595 0.027 0.003 0.079
H101 C10 #12 C9 5 20 20 0 114.535 0.595 0.003 0.001 0.101
C9 C10 #12 H102 20 20 5 0 115.772 1.832 0.027 0.010 0.079
H102 C10 #12 C9 5 20 20 0 115.772 1.832 0.000 0.000 0.101
C11 C10 #12 H101 20 20 5 0 113.566 -0.374 0.016 -0.001 0.079
H101 C10 #12 C11 5 20 20 0 113.566 -0.374 0.003 0.000 0.101
C11 C10 #12 H102 20 20 5 0 115.541 1.601 0.016 0.005 0.079
H102 C10 #12 C11 5 20 20 0 115.541 1.601 0.000 0.000 0.101
H101 C10 #12 H102 5 20 5 0 108.968 -0.139 0.003 0.000 0.182
H102 C10 #12 H101 5 20 5 0 108.968 -0.139 0.000 0.000 0.182
C10 C11 #13 C12 20 20 20 4 87.359 -2.935 0.016 -0.034 0.283
C12 C11 #13 C10 20 20 20 4 87.359 -2.935 0.016 -0.034 0.283
C10 C11 #13 H111 20 20 5 0 115.845 1.905 0.016 0.006 0.079
H111 C11 #13 C10 5 20 20 0 115.845 1.905 0.000 0.000 0.101
C10 C11 #13 H112 20 20 5 0 113.738 -0.202 0.016 -0.001 0.079
H112 C11 #13 C10 5 20 20 0 113.738 -0.202 0.003 0.000 0.101
C12 C11 #13 H111 20 20 5 0 115.850 1.910 0.016 0.006 0.079
H111 C11 #13 C12 5 20 20 0 115.850 1.910 0.000 0.000 0.101
C12 C11 #13 H112 20 20 5 0 113.741 -0.199 0.016 -0.001 0.079
H112 C11 #13 C12 5 20 20 0 113.741 -0.199 0.003 0.000 0.101
H111 C11 #13 H112 5 20 5 0 109.102 -0.005 0.000 0.000 0.182
H112 C11 #13 H111 5 20 5 0 109.102 -0.005 0.003 0.000 0.182
C9 C12 #14 C11 20 20 20 4 87.320 -2.974 0.026 -0.056 0.283
C11 C12 #14 C9 20 20 20 4 87.320 -2.974 0.016 -0.034 0.283
C9 C12 #14 H121 20 20 5 0 114.611 0.671 0.026 0.003 0.079
H121 C12 #14 C9 5 20 20 0 114.611 0.671 0.003 0.001 0.101
C9 C12 #14 H122 20 20 5 0 115.720 1.780 0.026 0.009 0.079
H122 C12 #14 C9 5 20 20 0 115.720 1.780 0.000 0.000 0.101
C11 C12 #14 H121 20 20 5 0 113.493 -0.447 0.016 -0.001 0.079
H121 C12 #14 C11 5 20 20 0 113.493 -0.447 0.003 0.000 0.101
C11 C12 #14 H122 20 20 5 0 115.619 1.679 0.016 0.005 0.079
H122 C12 #14 C11 5 20 20 0 115.619 1.679 0.000 0.000 0.101
H121 C12 #14 H122 5 20 5 0 108.926 -0.181 0.003 0.000 0.182
H122 C12 #14 H121 5 20 5 0 108.926 -0.181 0.000 0.000 0.182
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0168
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #9 37 37 37 3 0.000 0.000 0.027
C2 C1 C7 C6 #8 37 37 3 37 0.000 0.000 0.027
C6 C1 C7 C2 #4 37 37 3 37 0.000 0.000 0.027
C1 C2 C3 H2 #15 37 37 37 5 0.091 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 -0.092 0.000 0.015
C3 C2 H2 C1 #3 37 37 5 37 0.089 0.000 0.015
C2 C3 C4 H3 #16 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.000 0.000 0.015
CL1 C4 C3 C5 #7 12 37 37 37 0.000 0.000 0.035
CL1 C4 C5 C3 #5 12 37 37 37 0.000 0.000 0.035
C3 C4 C5 CL1 #1 37 37 37 12 0.000 0.000 0.035
C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #18 37 37 37 5 0.000 0.000 0.015
C1 C6 H6 C5 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 H6 C1 #3 37 37 5 37 0.000 0.000 0.015
O1 C7 C1 C8 #10 7 3 37 1 0.089 0.000 0.138
O1 C7 C8 C1 #3 7 3 1 37 -0.092 0.000 0.138
C1 C7 C8 O1 #2 37 3 1 7 0.089 0.000 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #6 C3 #5 C2 12 37 37 37 0 179.995 0.000 0.000 7.000 0.000
CL1 C4 #6 C3 #5 H3 12 37 37 5 0 -0.035 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.019 0.000 0.000 7.000 0.000
O1 C7 #9 C1 #3 C2 7 3 37 37 1 -178.212 0.002 0.000 2.256 0.000
O1 C7 #9 C1 #3 C6 7 3 37 37 1 1.724 0.002 0.000 2.256 0.000
O1 C7 #9 C8 #10 C9 7 3 1 20 0 -1.495 0.400 0.000 0.400 0.400
O1 C7 #9 C8 #10 H81 7 3 1 5 0 118.968 -0.599 0.659 -1.407 0.308
O1 C7 #9 C8 #10 H82 7 3 1 5 0 -123.517 -0.525 0.659 -1.407 0.308
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.020 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.026 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000
C1 C7 #9 C8 #10 C9 37 3 1 20 2 178.611 0.001 0.000 0.500 0.350
C1 C7 #9 C8 #10 H81 37 3 1 5 2 -60.927 0.000 0.000 0.000 0.056
C1 C7 #9 C8 #10 H82 37 3 1 5 2 56.588 0.000 0.000 0.000 0.056
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.063 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 H6 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 3 1 1 1.686 0.002 0.000 2.428 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.060 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 3 0 179.996 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.968 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.877 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.979 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.952 0.000 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 3 0 179.999 0.000 0.000 7.000 0.000
C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 3 1 1 -178.378 0.002 0.000 2.428 0.000
C7 C1 #3 C2 #4 H2 3 37 37 5 0 0.102 0.000 0.000 7.000 0.000
C7 C1 #3 C6 #8 H6 3 37 37 5 0 0.003 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 C10 3 1 20 20 0 -72.323 0.035 0.000 0.000 0.350
C7 C8 #10 C9 #11 C12 3 1 20 20 0 -172.444 0.014 0.000 0.000 0.350
C7 C8 #10 C9 #11 H9 3 1 20 5 0 58.918 0.000 0.000 0.000 0.350
C8 C9 #11 C10 #12 C11 1 20 20 20 0 -142.476 0.067 -0.063 -0.064 0.140
C8 C9 #11 C10 #12 H101 1 20 20 5 0 -27.744 0.275 0.067 0.081 0.347
C8 C9 #11 C10 #12 H102 1 20 20 5 0 100.364 0.369 0.067 0.081 0.347
C8 C9 #11 C12 #14 C11 1 20 20 20 0 143.867 0.064 -0.063 -0.064 0.140
C8 C9 #11 C12 #14 H121 1 20 20 5 0 29.190 0.263 0.067 0.081 0.347
C8 C9 #11 C12 #14 H122 1 20 20 5 0 -98.881 0.359 0.067 0.081 0.347
C9 C10 #12 C11 #13 C12 20 20 20 20 4 25.233 0.000 0.000 0.000 0.000
C9 C10 #12 C11 #13 H111 20 20 20 5 0 142.790 0.204 -0.057 0.000 0.307
C9 C10 #12 C11 #13 H112 20 20 20 5 0 -89.602 0.122 -0.057 0.000 0.307
C9 C12 #14 C11 #13 C10 20 20 20 20 4 -25.248 0.000 0.000 0.000 0.000
C9 C12 #14 C11 #13 H111 20 20 20 5 0 -142.801 0.204 -0.057 0.000 0.307
C9 C12 #14 C11 #13 H112 20 20 20 5 0 89.584 0.121 -0.057 0.000 0.307
C10 C9 #11 C8 #10 H81 20 20 1 5 0 167.536 0.037 0.000 0.000 0.361
C10 C9 #11 C8 #10 H82 20 20 1 5 0 48.979 0.029 0.000 0.000 0.361
C10 C9 #11 C12 #14 C11 20 20 20 20 4 25.074 0.000 0.000 0.000 0.000
C10 C9 #11 C12 #14 H121 20 20 20 5 0 -89.603 0.122 -0.057 0.000 0.307
C10 C9 #11 C12 #14 H122 20 20 20 5 0 142.326 0.208 -0.057 0.000 0.307
C10 C11 #13 C12 #14 H121 20 20 20 5 0 90.490 0.129 -0.057 0.000 0.307
C10 C11 #13 C12 #14 H122 20 20 20 5 0 -142.594 0.206 -0.057 0.000 0.307
C11 C10 #12 C9 #11 C12 20 20 20 20 4 -25.075 0.000 0.000 0.000 0.000
C11 C10 #12 C9 #11 H9 20 20 20 5 0 86.719 0.097 -0.057 0.000 0.307
C11 C12 #14 C9 #11 H9 20 20 20 5 0 -87.547 0.104 -0.057 0.000 0.307
C12 C9 #11 C8 #10 H81 20 20 1 5 0 67.415 0.013 0.000 0.000 0.361
C12 C9 #11 C8 #10 H82 20 20 1 5 0 -51.142 0.019 0.000 0.000 0.361
C12 C9 #11 C10 #12 H101 20 20 20 5 0 89.656 0.122 -0.057 0.000 0.307
C12 C9 #11 C10 #12 H102 20 20 20 5 0 -142.235 0.208 -0.057 0.000 0.307
C12 C11 #13 C10 #12 H101 20 20 20 5 0 -90.418 0.129 -0.057 0.000 0.307
C12 C11 #13 C10 #12 H102 20 20 20 5 0 142.608 0.206 -0.057 0.000 0.307
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.093 0.000 0.000 7.000 0.000
H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
H81 C8 #10 C9 #11 H9 5 1 20 5 0 -61.223 0.000 0.000 0.000 0.344
H82 C8 #10 C9 #11 H9 5 1 20 5 0 -179.780 0.000 0.000 0.000 0.344
H9 C9 #11 C10 #12 H101 5 20 20 5 0 -158.549 0.120 0.000 0.000 0.424
H9 C9 #11 C10 #12 H102 5 20 20 5 0 -30.441 0.207 0.000 0.000 0.424
H9 C9 #11 C12 #14 H121 5 20 20 5 0 157.776 0.128 0.000 0.000 0.424
H9 C9 #11 C12 #14 H122 5 20 20 5 0 29.705 0.215 0.000 0.000 0.424
H101 C10 #12 C11 #13 H111 5 20 20 5 0 27.139 0.244 0.000 0.000 0.424
H101 C10 #12 C11 #13 H112 5 20 20 5 0 154.747 0.160 0.000 0.000 0.424
H102 C10 #12 C11 #13 H111 5 20 20 5 0 -99.835 0.316 0.000 0.000 0.424
H102 C10 #12 C11 #13 H112 5 20 20 5 0 27.773 0.237 0.000 0.000 0.424
H111 C11 #13 C12 #14 H121 5 20 20 5 0 -27.064 0.244 0.000 0.000 0.424
H111 C11 #13 C12 #14 H122 5 20 20 5 0 99.853 0.317 0.000 0.000 0.424
H112 C11 #13 C12 #14 H121 5 20 20 5 0 -154.679 0.161 0.000 0.000 0.424
H112 C11 #13 C12 #14 H122 5 20 20 5 0 -27.762 0.237 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 5.5957
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.736 23.188 48.406 -25.218 11.115 -0.567
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 CL1 #1 4.521 -0.110 0.044 -0.154 -1.108 4.142 0.136
C2 #4 CL1 #1 4.001 -0.130 0.212 -0.342 1.632 4.142 0.136
C2 #4 O1 #2 3.632 -0.042 0.157 -0.199 5.784 3.916 0.061
C4 #6 C1 #3 2.802 3.868 5.692 -1.824 1.333 4.193 0.068
C5 #7 O1 #2 4.163 -0.054 0.028 -0.081 6.739 3.916 0.061
C5 #7 C2 #4 2.798 3.918 5.757 -1.839 1.968 4.193 0.068
C6 #8 CL1 #1 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136
C6 #8 O1 #2 2.766 1.954 3.105 -1.151 7.563 3.916 0.061
C6 #8 C3 #5 2.789 4.039 5.916 -1.876 1.974 4.193 0.068
C7 #9 C3 #5 3.817 -0.050 0.162 -0.212 -4.085 4.095 0.067
C7 #9 C4 #6 4.297 -0.062 0.036 -0.098 5.717 4.095 0.067
C7 #9 C5 #7 3.786 -0.044 0.180 -0.223 -4.118 4.095 0.067
C8 #10 C2 #4 2.984 1.405 2.405 -1.000 -0.751 4.075 0.067
C8 #10 C3 #5 4.383 -0.057 0.026 -0.082 -0.685 4.075 0.067
C8 #10 C6 #8 3.867 -0.058 0.129 -0.187 -0.582 4.075 0.067
C9 #11 O1 #2 2.808 1.045 1.905 -0.861 0.000 3.747 0.067
C9 #11 C1 #3 3.933 -0.063 0.104 -0.168 0.000 4.075 0.067
C9 #11 C2 #4 4.499 -0.051 0.018 -0.069 0.000 4.075 0.067
C10 #12 O1 #2 3.227 0.066 0.417 -0.352 0.000 3.747 0.067
C10 #12 C1 #3 4.657 -0.044 0.012 -0.055 0.000 4.075 0.067
C10 #12 C7 #9 3.285 0.200 0.658 -0.458 0.000 3.961 0.068
C11 #13 C7 #9 4.522 -0.045 0.012 -0.057 0.000 3.961 0.068
C11 #13 C8 #10 3.503 0.000 0.290 -0.291 0.000 3.938 0.068
C12 #14 C7 #9 3.955 -0.068 0.069 -0.137 0.000 3.961 0.068
H2 #15 C4 #6 3.390 -0.003 0.099 -0.102 1.922 3.793 0.025
H2 #15 C5 #7 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H2 #15 C6 #8 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H2 #15 C7 #9 2.796 0.300 0.599 -0.300 5.550 3.633 0.027
H2 #15 C8 #10 2.642 0.575 0.990 -0.415 1.129 3.599 0.028
H3 #16 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053
H3 #16 C1 #3 3.411 -0.006 0.092 -0.098 0.931 3.793 0.025
H3 #16 C5 #7 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #16 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #16 H2 #15 2.450 0.071 0.222 -0.151 2.241 2.970 0.022
H5 #17 CL1 #1 2.857 0.576 1.150 -0.574 -2.275 3.713 0.053
H5 #17 C1 #3 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H5 #17 C2 #4 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025
H5 #17 C3 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #18 O1 #2 2.450 0.594 1.072 -0.478 -11.357 3.280 0.036
H6 #18 C2 #4 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H6 #18 C3 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #18 C4 #6 3.395 -0.004 0.098 -0.101 1.919 3.793 0.025
H6 #18 C7 #9 2.689 0.506 0.891 -0.384 5.766 3.633 0.027
H6 #18 H5 #17 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H81 #19 O1 #2 3.085 -0.030 0.078 -0.108 0.000 3.280 0.036
H81 #19 C1 #3 2.849 0.375 0.689 -0.314 0.000 3.793 0.025
H81 #19 C2 #4 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H81 #19 C10 #12 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028
H81 #19 C12 #14 2.900 0.146 0.374 -0.228 0.000 3.599 0.028
H81 #19 H2 #15 2.399 0.108 0.281 -0.173 0.000 2.970 0.022
H82 #20 O1 #2 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036
H82 #20 C1 #3 2.823 0.423 0.756 -0.333 0.000 3.793 0.025
H82 #20 C2 #4 2.886 0.316 0.604 -0.289 0.000 3.793 0.025
H82 #20 C10 #12 2.807 0.251 0.532 -0.281 0.000 3.599 0.028
H82 #20 C11 #13 3.661 -0.028 0.023 -0.050 0.000 3.599 0.028
H82 #20 C12 #14 2.793 0.271 0.562 -0.290 0.000 3.599 0.028
H82 #20 H2 #15 2.376 0.128 0.311 -0.183 0.000 2.970 0.022
H9 #21 O1 #2 2.768 0.070 0.288 -0.218 0.000 3.280 0.036
H9 #21 C7 #9 2.819 0.266 0.550 -0.284 0.000 3.633 0.027
H9 #21 C11 #13 2.613 0.655 1.100 -0.445 0.000 3.599 0.028
H9 #21 H81 #19 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H9 #21 H82 #20 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H101 #22 O1 #2 3.516 -0.031 0.015 -0.046 0.000 3.280 0.036
H101 #22 C7 #9 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027
H101 #22 C8 #10 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H101 #22 C12 #14 2.655 0.539 0.940 -0.401 0.000 3.599 0.028
H101 #22 H82 #20 2.549 0.024 0.141 -0.117 0.000 2.970 0.022
H101 #22 H9 #21 3.131 -0.020 0.011 -0.031 0.000 2.970 0.022
H102 #23 O1 #2 3.039 -0.025 0.094 -0.119 0.000 3.280 0.036
H102 #23 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H102 #23 C8 #10 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H102 #23 C12 #14 3.087 0.032 0.184 -0.152 0.000 3.599 0.028
H102 #23 H9 #21 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H111 #24 C9 #11 3.096 0.029 0.178 -0.149 0.000 3.599 0.028
H111 #24 H101 #22 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H111 #24 H102 #23 2.910 -0.021 0.028 -0.049 0.000 2.970 0.022
H112 #25 C9 #11 2.653 0.545 0.948 -0.404 0.000 3.599 0.028
H112 #25 H9 #21 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H112 #25 H101 #22 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H112 #25 H102 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H121 #26 C8 #10 2.763 0.318 0.629 -0.312 0.000 3.599 0.028
H121 #26 C10 #12 2.656 0.539 0.940 -0.401 0.000 3.599 0.028
H121 #26 H81 #19 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H121 #26 H82 #20 2.530 0.031 0.154 -0.122 0.000 2.970 0.022
H121 #26 H9 #21 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H121 #26 H101 #22 2.746 -0.014 0.058 -0.072 0.000 2.970 0.022
H121 #26 H111 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H121 #26 H112 #25 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H122 #27 C8 #10 3.242 -0.008 0.103 -0.111 0.000 3.599 0.028
H122 #27 C10 #12 3.088 0.032 0.184 -0.152 0.000 3.599 0.028
H122 #27 H9 #21 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H122 #27 H111 #24 2.911 -0.021 0.028 -0.049 0.000 2.970 0.022
H122 #27 H112 #25 2.502 0.043 0.175 -0.132 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIVJUN
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 3 C3 #2 57 C5 #3 1 C6 #4 1
C10 #5 1 N4 #6 55 N7 #7 9 N9 #8 55
O8 #9 6 S1 #10 15 H4 #11 36 H8 #12 21
H9 #13 36 H31 #14 5 H52 #15 5 H61 #16 5
H62 #17 5 H101 #18 5 H102 #19 5 H103 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 C=N C3 #2 CNN+ C5 #3 CR C6 #4 CR
C10 #5 CR N4 #6 NCN+ N7 #7 N=C N9 #8 NCN+
O8 #9 -O- S1 #10 S H4 #11 HNN+ H8 #12 HO
H9 #13 HNN+ H31 #14 HC H52 #15 HC H61 #16 HC
H62 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.601 C3 #2 0.699 C5 #3 0.489 C6 #4 0.230
C10 #5 0.489 N4 #6 -0.794 N7 #7 -0.513 N9 #8 -0.794
O8 #9 -0.337 S1 #10 -0.371 H4 #11 0.450 H8 #12 0.400
H9 #13 0.450 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000
H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C5 #3 0.000 C6 #4 0.000
C10 #5 0.000 N4 #6 0.500 N7 #7 0.000 N9 #8 0.500
O8 #9 0.000 S1 #10 0.000 H4 #11 0.000 H8 #12 0.000
H9 #13 0.000 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000
H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 86.58284
Bond Stretching 2.15765
Angle Bending 6.21056
Out-of-Plane Bending 0.00546
Stretch-Bend 0.46755
Bond Torsion
Rotatable Bonds -0.34894
Ring Bonds -0.75612
Total Torsion -1.10507
Nonbonded
vdW Repulsion 28.13990
vdW Attraction -15.26549
Net vdW 12.87441
Electrostatic 65.97227
RMS gradient = 1.92E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 3 57 1 1.483 1.422 0.061 1.313 5.492
C2 #1 N7 #7 3 9 0 1.309 1.290 0.019 0.247 10.077
C2 #1 S1 #10 3 15 0 1.772 1.748 0.024 0.141 3.536
C3 #2 N4 #6 57 55 0 1.329 1.319 0.010 0.049 7.227
C3 #2 N9 #8 57 55 0 1.327 1.319 0.008 0.035 7.227
C5 #3 C6 #4 1 1 0 1.519 1.508 0.011 0.039 4.258
C5 #3 N4 #6 1 55 0 1.481 1.454 0.027 0.230 4.646
C5 #3 H31 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #3 H52 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #4 S1 #10 1 15 0 1.808 1.805 0.003 0.002 2.893
C6 #4 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #4 H62 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #5 N9 #8 1 55 0 1.457 1.454 0.003 0.003 4.646
C10 #5 H101 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #5 H102 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #5 H103 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
N4 #6 H4 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
N7 #7 O8 #9 9 6 0 1.402 1.395 0.007 0.016 4.491
N9 #8 H9 #13 55 36 0 1.025 1.014 0.011 0.059 6.744
O8 #9 H8 #12 6 21 0 0.977 0.972 0.005 0.014 7.794
TOTAL BOND STRAIN ENERGY = 2.1576
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 N7 57 3 9 1 114.649 118.096 -3.447 0.277 1.038
C3 C2 #1 S1 57 3 15 1 122.524 122.260 0.264 0.001 0.896
N7 C2 #1 S1 9 3 15 0 122.828 119.679 3.149 0.220 1.036
C2 C3 #2 N4 3 57 55 1 121.116 115.034 6.082 0.843 1.085
C2 C3 #2 N9 3 57 55 1 115.055 115.034 0.021 0.000 1.085
N4 C3 #2 N9 55 57 55 0 123.829 126.476 -2.647 0.134 0.855
C6 C5 #3 N4 1 1 55 0 111.611 107.604 4.007 0.393 1.150
C6 C5 #3 H31 1 1 5 0 112.306 110.549 1.757 0.043 0.636
C6 C5 #3 H52 1 1 5 0 109.514 110.549 -1.035 0.015 0.636
N4 C5 #3 H31 55 1 5 0 108.302 108.507 -0.205 0.001 0.861
N4 C5 #3 H52 55 1 5 0 107.208 108.507 -1.299 0.032 0.861
H31 C5 #3 H52 5 1 5 0 107.696 108.836 -1.140 0.015 0.516
C5 C6 #4 S1 1 1 15 0 109.975 107.397 2.578 0.106 0.743
C5 C6 #4 H61 1 1 5 0 110.690 110.549 0.141 0.000 0.636
C5 C6 #4 H62 1 1 5 0 110.291 110.549 -0.258 0.001 0.636
S1 C6 #4 H61 15 1 5 0 108.920 109.609 -0.689 0.006 0.576
S1 C6 #4 H62 15 1 5 0 108.767 109.609 -0.842 0.009 0.576
H61 C6 #4 H62 5 1 5 0 108.146 108.836 -0.690 0.005 0.516
N9 C10 #5 H101 55 1 5 0 109.570 108.507 1.063 0.021 0.861
N9 C10 #5 H102 55 1 5 0 109.596 108.507 1.089 0.022 0.861
N9 C10 #5 H103 55 1 5 0 108.956 108.507 0.449 0.004 0.861
H101 C10 #5 H102 5 1 5 0 110.166 108.836 1.330 0.020 0.516
H101 C10 #5 H103 5 1 5 0 109.274 108.836 0.438 0.002 0.516
H102 C10 #5 H103 5 1 5 0 109.257 108.836 0.421 0.002 0.516
C3 N4 #6 C5 57 55 1 0 125.559 120.606 4.953 0.390 0.751
C3 N4 #6 H4 57 55 36 0 117.644 119.499 -1.855 0.051 0.663
C5 N4 #6 H4 1 55 36 0 116.760 126.448 -9.688 0.674 0.307
C2 N7 #7 O8 3 9 6 0 112.781 106.872 5.909 1.159 1.579
C3 N9 #8 C10 57 55 1 0 127.142 120.606 6.536 0.671 0.751
C3 N9 #8 H9 57 55 36 0 113.591 119.499 -5.908 0.528 0.663
C10 N9 #8 H9 1 55 36 0 119.264 126.448 -7.184 0.365 0.307
N7 O8 #9 H8 9 6 21 0 104.216 101.592 2.624 0.165 1.115
C2 S1 #10 C6 3 15 1 0 98.420 97.326 1.094 0.035 1.325
TOTAL ANGLE STRAIN ENERGY = 6.2106
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 N7 57 3 9 2 114.649 -3.447 0.061 -0.159 0.300
N7 C2 #1 C3 9 3 57 2 114.649 -3.447 0.019 -0.049 0.300
C3 C2 #1 S1 57 3 15 2 122.524 0.264 0.061 0.012 0.300
S1 C2 #1 C3 15 3 57 2 122.524 0.264 0.024 0.008 0.500
N7 C2 #1 S1 9 3 15 0 122.828 3.149 0.019 0.045 0.300
S1 C2 #1 N7 15 3 9 0 122.828 3.149 0.024 0.095 0.500
C2 C3 #2 N4 3 57 55 1 121.116 6.082 0.061 0.281 0.300
N4 C3 #2 C2 55 57 3 1 121.116 6.082 0.010 0.045 0.300
C2 C3 #2 N9 3 57 55 1 115.055 0.021 0.061 0.001 0.300
N9 C3 #2 C2 55 57 3 1 115.055 0.021 0.008 0.000 0.300
N4 C3 #2 N9 55 57 55 0 123.829 -2.647 0.010 -0.008 0.125
N9 C3 #2 N4 55 57 55 0 123.829 -2.647 0.008 -0.007 0.125
C6 C5 #3 N4 1 1 55 0 111.611 4.007 0.011 0.034 0.300
N4 C5 #3 C6 55 1 1 0 111.611 4.007 0.027 0.081 0.300
C6 C5 #3 H31 1 1 5 0 112.306 1.757 0.011 0.011 0.227
H31 C5 #3 C6 5 1 1 0 112.306 1.757 0.003 0.001 0.070
C6 C5 #3 H52 1 1 5 0 109.514 -1.035 0.011 -0.007 0.227
H52 C5 #3 C6 5 1 1 0 109.514 -1.035 0.002 0.000 0.070
N4 C5 #3 H31 55 1 5 0 108.302 -0.205 0.027 -0.006 0.397
H31 C5 #3 N4 5 1 55 0 108.302 -0.205 0.003 0.000 0.030
N4 C5 #3 H52 55 1 5 0 107.208 -1.299 0.027 -0.035 0.397
H52 C5 #3 N4 5 1 55 0 107.208 -1.299 0.002 0.000 0.030
H31 C5 #3 H52 5 1 5 0 107.696 -1.140 0.003 -0.001 0.115
H52 C5 #3 H31 5 1 5 0 107.696 -1.140 0.002 -0.001 0.115
C5 C6 #4 S1 1 1 15 0 109.975 2.578 0.011 0.010 0.139
S1 C6 #4 C5 15 1 1 0 109.975 2.578 0.003 0.005 0.217
C5 C6 #4 H61 1 1 5 0 110.690 0.141 0.011 0.001 0.227
H61 C6 #4 C5 5 1 1 0 110.690 0.141 0.002 0.000 0.070
C5 C6 #4 H62 1 1 5 0 110.291 -0.258 0.011 -0.002 0.227
H62 C6 #4 C5 5 1 1 0 110.291 -0.258 0.001 0.000 0.070
S1 C6 #4 H61 15 1 5 0 108.920 -0.689 0.003 -0.001 0.255
H61 C6 #4 S1 5 1 15 0 108.920 -0.689 0.002 0.000 0.018
S1 C6 #4 H62 15 1 5 0 108.767 -0.842 0.003 -0.002 0.255
H62 C6 #4 S1 5 1 15 0 108.767 -0.842 0.001 0.000 0.018
H61 C6 #4 H62 5 1 5 0 108.146 -0.690 0.002 0.000 0.115
H62 C6 #4 H61 5 1 5 0 108.146 -0.690 0.001 0.000 0.115
N9 C10 #5 H101 55 1 5 0 109.570 1.063 0.003 0.003 0.397
H101 C10 #5 N9 5 1 55 0 109.570 1.063 0.000 0.000 0.030
N9 C10 #5 H102 55 1 5 0 109.596 1.089 0.003 0.003 0.397
H102 C10 #5 N9 5 1 55 0 109.596 1.089 0.000 0.000 0.030
N9 C10 #5 H103 55 1 5 0 108.956 0.449 0.003 0.001 0.397
H103 C10 #5 N9 5 1 55 0 108.956 0.449 0.000 0.000 0.030
H101 C10 #5 H102 5 1 5 0 110.166 1.330 0.000 0.000 0.115
H102 C10 #5 H101 5 1 5 0 110.166 1.330 0.000 0.000 0.115
H101 C10 #5 H103 5 1 5 0 109.274 0.438 0.000 0.000 0.115
H103 C10 #5 H101 5 1 5 0 109.274 0.438 0.000 0.000 0.115
H102 C10 #5 H103 5 1 5 0 109.257 0.421 0.000 0.000 0.115
H103 C10 #5 H102 5 1 5 0 109.257 0.421 0.000 0.000 0.115
C3 N4 #6 C5 57 55 1 0 125.559 4.953 0.010 0.026 0.211
C5 N4 #6 C3 1 55 57 0 125.559 4.953 0.027 0.056 0.166
C3 N4 #6 H4 57 55 36 0 117.644 -1.855 0.010 -0.004 0.080
H4 N4 #6 C3 36 55 57 0 117.644 -1.855 -0.002 0.001 0.093
C5 N4 #6 H4 1 55 36 0 116.760 -9.688 0.027 -0.124 0.189
H4 N4 #6 C5 36 55 1 0 116.760 -9.688 -0.002 0.002 0.033
C2 N7 #7 O8 3 9 6 0 112.781 5.909 0.019 0.084 0.300
O8 N7 #7 C2 6 9 3 0 112.781 5.909 0.007 0.031 0.300
C3 N9 #8 C10 57 55 1 0 127.142 6.536 0.008 0.029 0.211
C10 N9 #8 C3 1 55 57 0 127.142 6.536 0.003 0.009 0.166
C3 N9 #8 H9 57 55 36 0 113.591 -5.908 0.008 -0.010 0.080
H9 N9 #8 C3 36 55 57 0 113.591 -5.908 0.011 -0.015 0.093
C10 N9 #8 H9 1 55 36 0 119.264 -7.184 0.003 -0.011 0.189
H9 N9 #8 C10 36 55 1 0 119.264 -7.184 0.011 -0.007 0.033
N7 O8 #9 H8 9 6 21 0 104.216 2.624 0.007 0.014 0.300
H8 O8 #9 N7 21 6 9 0 104.216 2.624 0.005 0.003 0.100
C2 S1 #10 C6 3 15 1 0 98.420 1.094 0.024 0.020 0.300
C6 S1 #10 C2 1 15 3 0 98.420 1.094 0.003 0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4675
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 N7 S1 #10 57 3 9 15 -0.093 0.000 0.130
C3 C2 S1 N7 #7 57 3 15 9 0.100 0.000 0.130
N7 C2 S1 C3 #2 9 3 15 57 -0.100 0.000 0.130
C2 C3 N4 N9 #8 3 57 55 55 0.116 0.000 0.080
C2 C3 N9 N4 #6 3 57 55 55 -0.110 0.000 0.080
N4 C3 N9 C2 #1 55 57 55 3 0.120 0.000 0.080
C3 N4 C5 H4 #11 57 55 1 36 -2.045 0.002 0.020
C3 N4 H4 C5 #3 57 55 36 1 1.878 0.002 0.020
C5 N4 H4 C3 #2 1 55 36 57 -1.863 0.002 0.020
C3 N9 C10 H9 #13 57 55 1 36 -0.601 0.000 0.020
C3 N9 H9 C10 #5 57 55 36 1 0.523 0.000 0.020
C10 N9 H9 C3 #2 1 55 36 57 -0.549 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0055
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 N4 #6 C5 3 57 55 1 0 1.639 0.008 0.000 10.000 0.000
C2 C3 #2 N4 #6 H4 3 57 55 36 0 179.331 0.001 0.000 10.000 0.000
C2 C3 #2 N9 #8 C10 3 57 55 1 2 179.989 0.000 0.000 4.800 0.000
C2 C3 #2 N9 #8 H9 3 57 55 36 2 -0.666 0.001 0.000 4.800 0.000
C2 N7 #7 O8 #9 H8 3 9 6 21 0 -178.914 0.001 0.000 3.600 0.000
C2 S1 #10 C6 #4 C5 3 15 1 1 0 -52.363 0.016 0.000 0.000 0.400
C2 S1 #10 C6 #4 H61 3 15 1 5 0 69.102 0.022 0.000 0.000 0.400
C2 S1 #10 C6 #4 H62 3 15 1 5 0 -173.240 0.012 0.000 0.000 0.400
C3 C2 #1 N7 #7 O8 57 3 9 6 0 -179.868 0.000 0.000 16.000 0.000
C3 C2 #1 S1 #10 C6 57 3 15 1 2 21.695 0.194 0.000 1.423 0.000
C3 N4 #6 C5 #3 C6 57 55 1 1 0 -37.020 0.000 0.000 0.000 0.000
C3 N4 #6 C5 #3 H31 57 55 1 5 0 87.107 -0.097 0.000 -0.058 -0.092
C3 N4 #6 C5 #3 H52 57 55 1 5 0 -156.942 -0.039 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H101 57 55 1 5 0 61.100 -0.045 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H102 57 55 1 5 0 -59.892 -0.043 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H103 57 55 1 5 0 -179.393 0.000 0.000 -0.058 -0.092
C5 N4 #6 C3 #2 N9 1 55 57 55 0 -178.501 0.008 -0.428 12.044 0.000
C6 C5 #3 N4 #6 H4 1 1 55 36 0 145.270 0.000 0.000 0.000 0.000
C6 S1 #10 C2 #1 N7 1 15 3 9 0 -158.424 0.192 0.000 1.423 0.000
C10 N9 #8 C3 #2 N4 1 55 57 55 0 0.122 -0.428 -0.428 12.044 0.000
N4 C3 #2 C2 #1 N7 55 57 3 9 1 -177.182 0.006 0.000 2.500 0.000
N4 C3 #2 C2 #1 S1 55 57 3 15 1 2.708 0.006 0.000 2.500 0.000
N4 C3 #2 N9 #8 H9 55 57 55 36 0 179.466 0.001 0.273 8.025 0.692
N4 C5 #3 C6 #4 S1 55 1 1 15 0 63.366 0.002 0.000 0.000 0.300
N4 C5 #3 C6 #4 H61 55 1 1 5 0 -57.036 0.002 0.000 0.000 0.300
N4 C5 #3 C6 #4 H62 55 1 1 5 0 -176.678 0.002 0.000 0.000 0.300
N7 C2 #1 C3 #2 N9 9 3 57 55 1 2.947 0.007 0.000 2.500 0.000
N9 C3 #2 C2 #1 S1 55 57 3 15 1 -177.163 0.006 0.000 2.500 0.000
N9 C3 #2 N4 #6 H4 55 57 55 36 0 -0.809 0.966 0.273 8.025 0.692
O8 N7 #7 C2 #1 S1 6 9 3 15 0 0.242 0.000 0.000 16.000 0.000
S1 C6 #4 C5 #3 H31 15 1 1 5 0 -58.478 0.402 1.142 -0.644 0.367
S1 C6 #4 C5 #3 H52 15 1 1 5 0 -178.080 0.001 1.142 -0.644 0.367
H4 N4 #6 C5 #3 H31 36 55 1 5 0 -90.603 -0.015 0.000 -0.058 0.084
H4 N4 #6 C5 #3 H52 36 55 1 5 0 25.348 0.041 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H101 36 55 1 5 0 -118.211 0.039 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H102 36 55 1 5 0 120.796 0.041 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H103 36 55 1 5 0 1.296 0.084 0.000 -0.058 0.084
H31 C5 #3 C6 #4 H61 5 1 1 5 0 -178.880 0.000 0.284 -1.386 0.314
H31 C5 #3 C6 #4 H62 5 1 1 5 0 61.478 -0.860 0.284 -1.386 0.314
H52 C5 #3 C6 #4 H61 5 1 1 5 0 61.518 -0.861 0.284 -1.386 0.314
H52 C5 #3 C6 #4 H62 5 1 1 5 0 -58.123 -0.782 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.1051
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
78.498 12.874 28.140 -15.265 65.972 -0.349
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #3 C2 #1 2.957 1.119 2.018 -0.898 24.362 3.961 0.068
C6 #4 C3 #2 2.939 1.038 1.903 -0.866 13.390 3.914 0.068
C10 #5 C2 #1 3.783 -0.062 0.121 -0.183 19.113 3.961 0.068
C10 #5 C5 #3 4.427 -0.048 0.015 -0.063 17.773 3.938 0.068
N4 #6 C10 #5 2.947 0.715 1.446 -0.731 -32.289 3.819 0.068
N7 #7 C5 #3 4.257 -0.054 0.020 -0.074 -19.363 3.867 0.069
N7 #7 C6 #4 3.951 -0.068 0.053 -0.120 -7.344 3.867 0.069
N7 #7 C10 #5 4.029 -0.065 0.041 -0.106 -20.442 3.867 0.069
N7 #7 N4 #6 3.576 -0.066 0.125 -0.191 27.973 3.736 0.072
N9 #8 C5 #3 3.729 -0.067 0.092 -0.160 -25.614 3.819 0.068
N9 #8 C6 #4 4.233 -0.052 0.018 -0.069 -14.157 3.819 0.068
N9 #8 N7 #7 2.592 2.795 4.317 -1.521 38.393 3.736 0.072
O8 #9 C3 #2 3.616 -0.066 0.106 -0.172 -15.998 3.742 0.069
O8 #9 N9 #8 3.993 -0.057 0.021 -0.078 21.973 3.621 0.074
S1 #10 N4 #6 3.144 1.353 2.686 -1.333 22.969 4.092 0.121
S1 #10 N9 #8 4.032 -0.120 0.146 -0.266 17.971 4.092 0.121
S1 #10 O8 #9 2.819 4.461 6.905 -2.444 10.852 4.057 0.117
H4 #11 C2 #1 3.357 -0.032 0.026 -0.058 19.770 3.299 0.033
H4 #11 C6 #4 3.338 -0.033 0.026 -0.059 7.609 3.276 0.033
H4 #11 C10 #5 2.600 0.224 0.520 -0.296 27.600 3.276 0.033
H4 #11 N9 #8 2.546 0.175 0.460 -0.285 -34.279 3.146 0.036
H8 #12 C2 #1 3.042 -0.021 0.090 -0.111 19.361 3.299 0.033
H9 #13 C2 #1 2.400 0.747 1.259 -0.512 27.492 3.299 0.033
H9 #13 N4 #6 3.211 -0.035 0.028 -0.063 -27.283 3.146 0.036
H9 #13 N7 #7 2.069 0.088 0.229 -0.141 -36.179 2.561 0.018
H31 #14 C2 #1 3.304 -0.012 0.090 -0.102 0.000 3.633 0.027
H31 #14 C3 #2 2.981 0.069 0.253 -0.183 0.000 3.563 0.029
H31 #14 S1 #10 2.938 0.721 1.305 -0.584 0.000 3.929 0.044
H31 #14 H4 #11 2.668 -0.019 0.038 -0.057 0.000 2.792 0.021
H52 #15 C3 #2 3.315 -0.021 0.071 -0.092 0.000 3.563 0.029
H52 #15 S1 #10 3.705 -0.037 0.093 -0.131 0.000 3.929 0.044
H52 #15 H4 #11 2.305 0.069 0.216 -0.147 0.000 2.792 0.021
H61 #16 C2 #1 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H61 #16 C3 #2 3.077 0.026 0.175 -0.150 0.000 3.563 0.029
H61 #16 N4 #6 2.724 0.199 0.480 -0.281 0.000 3.409 0.033
H61 #16 H31 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H61 #16 H52 #15 2.504 0.043 0.174 -0.131 0.000 2.970 0.022
H62 #17 C2 #1 3.689 -0.027 0.023 -0.050 0.000 3.633 0.027
H62 #17 N4 #6 3.427 -0.033 0.031 -0.063 0.000 3.409 0.033
H62 #17 H31 #14 2.539 0.028 0.148 -0.120 0.000 2.970 0.022
H62 #17 H52 #15 2.476 0.057 0.198 -0.141 0.000 2.970 0.022
H101 #18 C3 #2 2.831 0.192 0.448 -0.256 0.000 3.563 0.029
H101 #18 N4 #6 2.987 0.013 0.168 -0.155 0.000 3.409 0.033
H101 #18 H4 #11 2.468 0.003 0.098 -0.094 0.000 2.792 0.021
H101 #18 H9 #13 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021
H102 #19 C3 #2 2.825 0.199 0.459 -0.260 0.000 3.563 0.029
H102 #19 N4 #6 2.971 0.019 0.179 -0.161 0.000 3.409 0.033
H102 #19 H4 #11 2.455 0.006 0.104 -0.098 0.000 2.792 0.021
H102 #19 H9 #13 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021
H103 #20 C3 #2 3.348 -0.023 0.063 -0.086 0.000 3.563 0.029
H103 #20 H9 #13 2.318 0.061 0.203 -0.142 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIVTUX
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 1 C8 #10 20 C9 #11 20 C10 #12 20
C11 #13 20 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H7 #18 5 H8 #19 5 H91 #20 5
H92 #21 5 H101 #22 5 H102 #23 5 H11 #24 5
H1 #25 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OC=C C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CR C8 #10 CR4R C9 #11 CR4R C10 #12 CR4R
C11 #13 CR4R H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H7 #18 HC H8 #19 HC H91 #20 HC
H92 #21 HC H101 #22 HC H102 #23 HC H11 #24 HC
H1 #25 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.340 C1 #3 0.083 C2 #4 -0.150
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.143
C7 #9 0.423 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.258 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000
H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000
H1 #25 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000
H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000
H1 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.87164
Bond Stretching 1.93956
Angle Bending 5.15691
Out-of-Plane Bending 0.03050
Stretch-Bend -0.05076
Bond Torsion
Rotatable Bonds 0.28083
Ring Bonds 8.44281
Total Torsion 8.72364
Nonbonded
vdW Repulsion 49.29295
vdW Attraction -25.98623
Net vdW 23.30671
Electrostatic -15.23493
RMS gradient = 2.08E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C7 #9 6 1 0 1.426 1.418 0.008 0.025 5.047
O1 #1 H1 #25 6 21 0 0.971 0.972 -0.001 0.000 7.794
O2 #2 C1 #3 6 37 0 1.372 1.376 -0.004 0.006 5.614
O2 #2 C11 #13 6 20 0 1.445 1.433 0.012 0.057 5.623
C1 #3 C2 #4 37 37 0 1.396 1.374 0.022 0.182 5.573
C1 #3 C6 #8 37 37 0 1.399 1.374 0.025 0.240 5.573
C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.145 5.573
C2 #4 H2 #14 37 5 0 1.086 1.084 0.002 0.002 5.306
C3 #5 C4 #6 37 37 0 1.392 1.374 0.018 0.132 5.573
C3 #5 H3 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #6 C5 #7 37 37 0 1.397 1.374 0.023 0.197 5.573
C4 #6 H4 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #7 C6 #8 37 37 0 1.404 1.374 0.030 0.345 5.573
C5 #7 H5 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
C6 #8 C7 #9 37 1 0 1.505 1.486 0.019 0.124 4.957
C7 #9 C8 #10 1 20 0 1.515 1.504 0.011 0.038 4.650
C7 #9 H7 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #10 C9 #11 20 20 0 1.552 1.526 0.026 0.170 3.663
C8 #10 C11 #13 20 20 0 1.543 1.526 0.017 0.070 3.663
C8 #10 H8 #19 20 5 0 1.101 1.093 0.008 0.020 4.852
C9 #11 C10 #12 20 20 0 1.538 1.526 0.012 0.038 3.663
C9 #11 H91 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C9 #11 H92 #21 20 5 0 1.095 1.093 0.002 0.002 4.852
C10 #12 C11 #13 20 20 0 1.548 1.526 0.022 0.121 3.663
C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.003 4.852
C10 #12 H102 #23 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 H11 #24 20 5 0 1.097 1.093 0.004 0.005 4.852
TOTAL BOND STRAIN ENERGY = 1.9396
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C7 O1 #1 H1 1 6 21 0 107.129 106.503 0.626 0.007 0.793
C1 O2 #2 C11 37 6 20 0 118.100 110.394 7.706 1.717 1.394
O2 C1 #3 C2 6 37 37 0 115.902 116.495 -0.593 0.007 0.968
O2 C1 #3 C6 6 37 37 0 123.172 116.495 6.677 0.902 0.968
C2 C1 #3 C6 37 37 37 0 120.920 119.977 0.943 0.013 0.669
C1 C2 #4 C3 37 37 37 0 120.094 119.977 0.117 0.000 0.669
C1 C2 #4 H2 37 37 5 0 119.885 120.571 -0.686 0.006 0.563
C3 C2 #4 H2 37 37 5 0 120.021 120.571 -0.550 0.004 0.563
C2 C3 #5 C4 37 37 37 0 119.777 119.977 -0.200 0.001 0.669
C2 C3 #5 H3 37 37 5 0 120.059 120.571 -0.512 0.003 0.563
C4 C3 #5 H3 37 37 5 0 120.163 120.571 -0.408 0.002 0.563
C3 C4 #6 C5 37 37 37 0 120.012 119.977 0.035 0.000 0.669
C3 C4 #6 H4 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C5 C4 #6 H4 37 37 5 0 119.873 120.571 -0.698 0.006 0.563
C4 C5 #7 C6 37 37 37 0 120.853 119.977 0.876 0.011 0.669
C4 C5 #7 H5 37 37 5 0 119.162 120.571 -1.409 0.025 0.563
C6 C5 #7 H5 37 37 5 0 119.985 120.571 -0.586 0.004 0.563
C1 C6 #8 C5 37 37 37 0 118.338 119.977 -1.639 0.040 0.669
C1 C6 #8 C7 37 37 1 0 120.337 120.419 -0.082 0.000 0.803
C5 C6 #8 C7 37 37 1 0 121.214 120.419 0.795 0.011 0.803
O1 C7 #9 C6 6 1 37 0 111.377 107.978 3.399 0.217 0.878
O1 C7 #9 C8 6 1 20 0 108.528 108.202 0.326 0.003 1.293
O1 C7 #9 H7 6 1 5 0 107.813 108.577 -0.764 0.010 0.781
C6 C7 #9 C8 37 1 20 0 110.665 107.428 3.237 0.236 1.052
C6 C7 #9 H7 37 1 5 0 107.945 109.491 -1.546 0.033 0.627
C8 C7 #9 H7 20 1 5 0 110.480 111.000 -0.520 0.004 0.706
C7 C8 #10 C9 1 20 20 0 120.079 113.313 6.766 0.480 0.502
C7 C8 #10 C11 1 20 20 0 113.680 113.313 0.367 0.001 0.502
C7 C8 #10 H8 1 20 5 0 110.321 114.057 -3.736 0.131 0.417
C9 C8 #10 C11 20 20 20 4 88.246 90.294 -2.048 0.107 1.149
C9 C8 #10 H8 20 20 5 0 111.144 113.940 -2.796 0.099 0.564
C11 C8 #10 H8 20 20 5 0 111.678 113.940 -2.262 0.064 0.564
C8 C9 #11 C10 20 20 20 4 87.914 90.294 -2.380 0.145 1.149
C8 C9 #11 H91 20 20 5 0 115.289 113.940 1.349 0.022 0.564
C8 C9 #11 H92 20 20 5 0 115.351 113.940 1.411 0.024 0.564
C10 C9 #11 H91 20 20 5 0 115.268 113.940 1.328 0.022 0.564
C10 C9 #11 H92 20 20 5 0 113.550 113.940 -0.390 0.002 0.564
H91 C9 #11 H92 5 20 5 0 108.510 109.107 -0.597 0.003 0.439
C9 C10 #12 C11 20 20 20 4 88.555 90.294 -1.739 0.077 1.149
C9 C10 #12 H101 20 20 5 0 113.955 113.940 0.015 0.000 0.564
C9 C10 #12 H102 20 20 5 0 115.060 113.940 1.120 0.015 0.564
C11 C10 #12 H101 20 20 5 0 113.512 113.940 -0.428 0.002 0.564
C11 C10 #12 H102 20 20 5 0 115.936 113.940 1.996 0.049 0.564
H101 C10 #12 H102 5 20 5 0 108.836 109.107 -0.271 0.001 0.439
O2 C11 #13 C8 6 20 20 0 119.357 116.117 3.240 0.249 1.109
O2 C11 #13 C10 6 20 20 0 115.712 116.117 -0.405 0.004 1.109
O2 C11 #13 H11 6 20 5 0 108.268 111.352 -3.084 0.174 0.818
C8 C11 #13 C10 20 20 20 4 87.907 90.294 -2.387 0.146 1.149
C8 C11 #13 H11 20 20 5 0 112.489 113.940 -1.451 0.026 0.564
C10 C11 #13 H11 20 20 5 0 112.012 113.940 -1.928 0.047 0.564
TOTAL ANGLE STRAIN ENERGY = 5.1569
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C7 O1 #1 H1 1 6 21 0 107.129 0.626 0.008 0.003 0.256
H1 O1 #1 C7 21 6 1 0 107.129 0.626 -0.001 0.000 0.143
C1 O2 #2 C11 37 6 20 0 118.100 7.706 -0.004 -0.022 0.300
C11 O2 #2 C1 20 6 37 0 118.100 7.706 0.012 0.070 0.300
O2 C1 #3 C2 6 37 37 0 115.902 -0.593 -0.004 0.005 0.830
C2 C1 #3 O2 37 37 6 0 115.902 -0.593 0.022 -0.011 0.339
O2 C1 #3 C6 6 37 37 0 123.172 6.677 -0.004 -0.052 0.830
C6 C1 #3 O2 37 37 6 0 123.172 6.677 0.025 0.143 0.339
C2 C1 #3 C6 37 37 37 0 120.920 0.943 0.022 -0.021 -0.411
C6 C1 #3 C2 37 37 37 0 120.920 0.943 0.025 -0.024 -0.411
C1 C2 #4 C3 37 37 37 0 120.094 0.117 0.022 -0.003 -0.411
C3 C2 #4 C1 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411
C1 C2 #4 H2 37 37 5 0 119.885 -0.686 0.022 -0.009 0.250
H2 C2 #4 C1 5 37 37 0 119.885 -0.686 0.002 -0.001 0.279
C3 C2 #4 H2 37 37 5 0 120.021 -0.550 0.019 -0.007 0.250
H2 C2 #4 C3 5 37 37 0 120.021 -0.550 0.002 -0.001 0.279
C2 C3 #5 C4 37 37 37 0 119.777 -0.200 0.019 0.004 -0.411
C4 C3 #5 C2 37 37 37 0 119.777 -0.200 0.018 0.004 -0.411
C2 C3 #5 H3 37 37 5 0 120.059 -0.512 0.019 -0.006 0.250
H3 C3 #5 C2 5 37 37 0 120.059 -0.512 0.002 -0.001 0.279
C4 C3 #5 H3 37 37 5 0 120.163 -0.408 0.018 -0.005 0.250
H3 C3 #5 C4 5 37 37 0 120.163 -0.408 0.002 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 120.012 0.035 0.018 -0.001 -0.411
C5 C4 #6 C3 37 37 37 0 120.012 0.035 0.023 -0.001 -0.411
C3 C4 #6 H4 37 37 5 0 120.114 -0.457 0.018 -0.005 0.250
H4 C4 #6 C3 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C5 C4 #6 H4 37 37 5 0 119.873 -0.698 0.023 -0.010 0.250
H4 C4 #6 C5 5 37 37 0 119.873 -0.698 0.003 -0.001 0.279
C4 C5 #7 C6 37 37 37 0 120.853 0.876 0.023 -0.021 -0.411
C6 C5 #7 C4 37 37 37 0 120.853 0.876 0.030 -0.027 -0.411
C4 C5 #7 H5 37 37 5 0 119.162 -1.409 0.023 -0.020 0.250
H5 C5 #7 C4 5 37 37 0 119.162 -1.409 0.004 -0.004 0.279
C6 C5 #7 H5 37 37 5 0 119.985 -0.586 0.030 -0.011 0.250
H5 C5 #7 C6 5 37 37 0 119.985 -0.586 0.004 -0.002 0.279
C1 C6 #8 C5 37 37 37 0 118.338 -1.639 0.025 0.042 -0.411
C5 C6 #8 C1 37 37 37 0 118.338 -1.639 0.030 0.051 -0.411
C1 C6 #8 C7 37 37 1 0 120.337 -0.082 0.025 -0.002 0.311
C7 C6 #8 C1 1 37 37 0 120.337 -0.082 0.019 -0.002 0.485
C5 C6 #8 C7 37 37 1 0 121.214 0.795 0.030 0.019 0.311
C7 C6 #8 C5 1 37 37 0 121.214 0.795 0.019 0.018 0.485
O1 C7 #9 C6 6 1 37 0 111.377 3.399 0.008 0.022 0.310
C6 C7 #9 O1 37 1 6 0 111.377 3.399 0.019 0.026 0.160
O1 C7 #9 C8 6 1 20 0 108.528 0.326 0.008 0.002 0.300
C8 C7 #9 O1 20 1 6 0 108.528 0.326 0.011 0.003 0.300
O1 C7 #9 H7 6 1 5 0 107.813 -0.764 0.008 -0.007 0.436
H7 C7 #9 O1 5 1 6 0 107.813 -0.764 0.004 0.000 0.013
C6 C7 #9 C8 37 1 20 0 110.665 3.237 0.019 0.046 0.300
C8 C7 #9 C6 20 1 37 0 110.665 3.237 0.011 0.026 0.300
C6 C7 #9 H7 37 1 5 0 107.945 -1.546 0.019 -0.021 0.287
H7 C7 #9 C6 5 1 37 0 107.945 -1.546 0.004 -0.001 0.074
C8 C7 #9 H7 20 1 5 0 110.480 -0.520 0.011 -0.005 0.327
H7 C7 #9 C8 5 1 20 0 110.480 -0.520 0.004 0.000 0.069
C7 C8 #10 C9 1 20 20 0 120.079 6.766 0.011 0.033 0.179
C9 C8 #10 C7 20 20 1 0 120.079 6.766 0.026 0.002 0.004
C7 C8 #10 C11 1 20 20 0 113.680 0.367 0.011 0.002 0.179
C11 C8 #10 C7 20 20 1 0 113.680 0.367 0.017 0.000 0.004
C7 C8 #10 H8 1 20 5 0 110.321 -3.736 0.011 -0.029 0.290
H8 C8 #10 C7 5 20 1 0 110.321 -3.736 0.008 -0.007 0.098
C9 C8 #10 C11 20 20 20 4 88.246 -2.048 0.026 -0.038 0.283
C11 C8 #10 C9 20 20 20 4 88.246 -2.048 0.017 -0.024 0.283
C9 C8 #10 H8 20 20 5 0 111.144 -2.796 0.026 -0.014 0.079
H8 C8 #10 C9 5 20 20 0 111.144 -2.796 0.008 -0.005 0.101
C11 C8 #10 H8 20 20 5 0 111.678 -2.262 0.017 -0.007 0.079
H8 C8 #10 C11 5 20 20 0 111.678 -2.262 0.008 -0.004 0.101
C8 C9 #11 C10 20 20 20 4 87.914 -2.380 0.026 -0.044 0.283
C10 C9 #11 C8 20 20 20 4 87.914 -2.380 0.012 -0.021 0.283
C8 C9 #11 H91 20 20 5 0 115.289 1.349 0.026 0.007 0.079
H91 C9 #11 C8 5 20 20 0 115.289 1.349 0.001 0.000 0.101
C8 C9 #11 H92 20 20 5 0 115.351 1.411 0.026 0.007 0.079
H92 C9 #11 C8 5 20 20 0 115.351 1.411 0.002 0.001 0.101
C10 C9 #11 H91 20 20 5 0 115.268 1.328 0.012 0.003 0.079
H91 C9 #11 C10 5 20 20 0 115.268 1.328 0.001 0.000 0.101
C10 C9 #11 H92 20 20 5 0 113.550 -0.390 0.012 -0.001 0.079
H92 C9 #11 C10 5 20 20 0 113.550 -0.390 0.002 0.000 0.101
H91 C9 #11 H92 5 20 5 0 108.510 -0.597 0.001 0.000 0.182
H92 C9 #11 H91 5 20 5 0 108.510 -0.597 0.002 -0.001 0.182
C9 C10 #12 C11 20 20 20 4 88.555 -1.739 0.012 -0.015 0.283
C11 C10 #12 C9 20 20 20 4 88.555 -1.739 0.022 -0.027 0.283
C9 C10 #12 H101 20 20 5 0 113.955 0.015 0.012 0.000 0.079
H101 C10 #12 C9 5 20 20 0 113.955 0.015 0.003 0.000 0.101
C9 C10 #12 H102 20 20 5 0 115.060 1.120 0.012 0.003 0.079
H102 C10 #12 C9 5 20 20 0 115.060 1.120 0.000 0.000 0.101
C11 C10 #12 H101 20 20 5 0 113.512 -0.428 0.022 -0.002 0.079
H101 C10 #12 C11 5 20 20 0 113.512 -0.428 0.003 0.000 0.101
C11 C10 #12 H102 20 20 5 0 115.936 1.996 0.022 0.009 0.079
H102 C10 #12 C11 5 20 20 0 115.936 1.996 0.000 0.000 0.101
H101 C10 #12 H102 5 20 5 0 108.836 -0.271 0.003 0.000 0.182
H102 C10 #12 H101 5 20 5 0 108.836 -0.271 0.000 0.000 0.182
O2 C11 #13 C8 6 20 20 0 119.357 3.240 0.012 0.029 0.300
C8 C11 #13 O2 20 20 6 0 119.357 3.240 0.017 0.040 0.300
O2 C11 #13 C10 6 20 20 0 115.712 -0.405 0.012 -0.004 0.300
C10 C11 #13 O2 20 20 6 0 115.712 -0.405 0.022 -0.007 0.300
O2 C11 #13 H11 6 20 5 0 108.268 -3.084 0.012 -0.029 0.312
H11 C11 #13 O2 5 20 6 0 108.268 -3.084 0.004 -0.002 0.051
C8 C11 #13 C10 20 20 20 4 87.907 -2.387 0.017 -0.028 0.283
C10 C11 #13 C8 20 20 20 4 87.907 -2.387 0.022 -0.037 0.283
C8 C11 #13 H11 20 20 5 0 112.489 -1.451 0.017 -0.005 0.079
H11 C11 #13 C8 5 20 20 0 112.489 -1.451 0.004 -0.001 0.101
C10 C11 #13 H11 20 20 5 0 112.012 -1.928 0.022 -0.008 0.079
H11 C11 #13 C10 5 20 20 0 112.012 -1.928 0.004 -0.002 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0508
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C1 C2 C6 #8 6 37 37 37 -0.689 0.001 0.048
O2 C1 C6 C2 #4 6 37 37 37 0.741 0.001 0.048
C2 C1 C6 O2 #2 37 37 37 6 -0.723 0.001 0.048
C1 C2 C3 H2 #14 37 37 37 5 -0.178 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 0.178 0.000 0.015
C3 C2 H2 C1 #3 37 37 5 37 -0.178 0.000 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.117 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 -0.118 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.118 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.263 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.264 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.263 0.000 0.015
C4 C5 C6 H5 #17 37 37 37 5 -0.096 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.094 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.095 0.000 0.015
C1 C6 C5 C7 #9 37 37 37 1 -3.253 0.009 0.040
C1 C6 C7 C5 #7 37 37 1 37 3.317 0.010 0.040
C5 C6 C7 C1 #3 37 37 1 37 -3.348 0.010 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0305
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C7 #9 C6 #8 C1 6 1 37 37 0 154.228 0.059 0.000 0.000 0.150
O1 C7 #9 C6 #8 C5 6 1 37 37 0 -29.652 0.076 0.000 0.000 0.150
O1 C7 #9 C8 #10 C9 6 1 20 20 0 -61.733 0.001 0.000 0.000 0.350
O1 C7 #9 C8 #10 C11 6 1 20 20 0 -164.171 0.057 0.000 0.000 0.350
O1 C7 #9 C8 #10 H8 6 1 20 5 0 69.492 0.021 0.000 0.000 0.350
O2 C1 #3 C2 #4 C3 6 37 37 37 0 179.625 0.000 0.000 7.000 0.000
O2 C1 #3 C2 #4 H2 6 37 37 5 0 -0.581 0.001 0.000 7.000 0.000
O2 C1 #3 C6 #8 C5 6 37 37 37 0 -178.954 0.002 0.000 7.000 0.000
O2 C1 #3 C6 #8 C7 6 37 37 1 0 -2.724 0.016 0.000 7.000 0.000
O2 C11 #13 C8 #10 C7 6 20 20 1 0 24.005 0.131 0.000 0.000 0.200
O2 C11 #13 C8 #10 C9 6 20 20 20 0 -98.278 0.142 0.000 0.000 0.200
O2 C11 #13 C8 #10 H8 6 20 20 5 0 149.624 -0.041 0.000 0.000 -0.080
O2 C11 #13 C10 #12 C9 6 20 20 20 0 101.361 0.156 0.000 0.000 0.200
O2 C11 #13 C10 #12 H101 6 20 20 5 0 -143.049 -0.054 0.000 0.000 -0.080
O2 C11 #13 C10 #12 H102 6 20 20 5 0 -15.955 -0.067 0.000 0.000 -0.080
C1 O2 #2 C11 #13 C8 37 6 20 20 0 6.992 0.387 0.000 0.000 0.400
C1 O2 #2 C11 #13 C10 37 6 20 20 0 -95.972 0.262 0.000 0.000 0.400
C1 O2 #2 C11 #13 H11 37 6 20 5 0 137.371 0.323 0.000 0.000 0.400
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.459 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.676 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.768 0.001 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 179.343 0.001 0.000 7.000 0.000
C1 C6 #8 C7 #9 C8 37 37 1 20 0 33.408 0.082 0.000 0.000 0.200
C1 C6 #8 C7 #9 H7 37 37 1 5 0 -87.603 -0.248 0.000 -0.420 0.391
C2 C1 #3 O2 #2 C11 37 37 6 20 0 162.161 0.300 0.000 3.200 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 C7 37 37 37 1 0 176.413 0.027 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.121 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.817 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.745 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.365 0.001 0.000 7.000 0.000
C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.746 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 C7 37 37 37 1 0 -176.964 0.020 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.743 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 1 20 0 -150.471 0.098 0.000 0.000 0.200
C5 C6 #8 C7 #9 H7 37 37 1 5 0 88.518 -0.239 0.000 -0.420 0.391
C6 C1 #3 O2 #2 C11 37 37 6 20 0 -18.663 0.328 0.000 3.200 0.000
C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.777 0.000 0.000 7.000 0.000
C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.559 0.000 0.000 7.000 0.000
C6 C7 #9 O1 #1 H1 37 1 6 21 0 174.514 0.003 0.712 1.320 -0.507
C6 C7 #9 C8 #10 C9 37 1 20 20 0 60.764 0.000 0.000 0.000 0.350
C6 C7 #9 C8 #10 C11 37 1 20 20 0 -41.674 0.075 0.000 0.000 0.350
C6 C7 #9 C8 #10 H8 37 1 20 5 0 -168.011 0.033 0.000 0.000 0.350
C7 C6 #8 C5 #7 H5 1 37 37 5 0 3.147 0.021 0.000 7.000 0.000
C7 C8 #10 C9 #11 C10 1 20 20 20 0 -136.907 0.076 -0.063 -0.064 0.140
C7 C8 #10 C9 #11 H91 1 20 20 5 0 106.015 0.402 0.067 0.081 0.347
C7 C8 #10 C9 #11 H92 1 20 20 5 0 -21.746 0.322 0.067 0.081 0.347
C7 C8 #10 C11 #13 C10 1 20 20 20 0 142.530 0.067 -0.063 -0.064 0.140
C7 C8 #10 C11 #13 H11 1 20 20 5 0 -104.466 0.394 0.067 0.081 0.347
C8 C7 #9 O1 #1 H1 20 1 6 21 0 -63.422 0.002 0.000 0.000 0.200
C8 C9 #11 C10 #12 C11 20 20 20 20 4 20.304 0.000 0.000 0.000 0.000
C8 C9 #11 C10 #12 H101 20 20 20 5 0 -94.877 0.166 -0.057 0.000 0.307
C8 C9 #11 C10 #12 H102 20 20 20 5 0 138.415 0.234 -0.057 0.000 0.307
C8 C11 #13 C10 #12 C9 20 20 20 20 4 -20.435 0.000 0.000 0.000 0.000
C8 C11 #13 C10 #12 H101 20 20 20 5 0 95.156 0.168 -0.057 0.000 0.307
C8 C11 #13 C10 #12 H102 20 20 20 5 0 -137.751 0.238 -0.057 0.000 0.307
C9 C8 #10 C7 #9 H7 20 20 1 5 0 -179.739 0.000 0.000 0.000 0.361
C9 C8 #10 C11 #13 C10 20 20 20 20 4 20.247 0.000 0.000 0.000 0.000
C9 C8 #10 C11 #13 H11 20 20 20 5 0 133.250 0.263 -0.057 0.000 0.307
C9 C10 #12 C11 #13 H11 20 20 20 5 0 -133.894 0.259 -0.057 0.000 0.307
C10 C9 #11 C8 #10 C11 20 20 20 20 4 -20.381 0.000 0.000 0.000 0.000
C10 C9 #11 C8 #10 H8 20 20 20 5 0 92.226 0.144 -0.057 0.000 0.307
C10 C11 #13 C8 #10 H8 20 20 20 5 0 -91.851 0.141 -0.057 0.000 0.307
C11 C8 #10 C7 #9 H7 20 20 1 5 0 77.823 0.073 0.000 0.000 0.361
C11 C8 #10 C9 #11 H91 20 20 20 5 0 -137.458 0.240 -0.057 0.000 0.307
C11 C8 #10 C9 #11 H92 20 20 20 5 0 94.780 0.165 -0.057 0.000 0.307
C11 C10 #12 C9 #11 H91 20 20 20 5 0 137.401 0.240 -0.057 0.000 0.307
C11 C10 #12 C9 #11 H92 20 20 20 5 0 -96.536 0.180 -0.057 0.000 0.307
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.118 0.000 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 0.048 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.331 0.000 0.000 7.000 0.000
H7 C7 #9 O1 #1 H1 5 1 6 21 0 56.265 0.276 0.596 -0.276 0.346
H7 C7 #9 C8 #10 H8 5 1 20 5 0 -48.514 0.030 0.000 0.000 0.344
H8 C8 #10 C9 #11 H91 5 20 20 5 0 -24.852 0.268 0.000 0.000 0.424
H8 C8 #10 C9 #11 H92 5 20 20 5 0 -152.613 0.183 0.000 0.000 0.424
H8 C8 #10 C11 #13 H11 5 20 20 5 0 21.153 0.307 0.000 0.000 0.424
H91 C9 #11 C10 #12 H101 5 20 20 5 0 22.221 0.296 0.000 0.000 0.424
H91 C9 #11 C10 #12 H102 5 20 20 5 0 -104.488 0.358 0.000 0.000 0.424
H92 C9 #11 C10 #12 H101 5 20 20 5 0 148.283 0.231 0.000 0.000 0.424
H92 C9 #11 C10 #12 H102 5 20 20 5 0 21.575 0.303 0.000 0.000 0.424
H101 C10 #12 C11 #13 H11 5 20 20 5 0 -18.303 0.334 0.000 0.000 0.424
H102 C10 #12 C11 #13 H11 5 20 20 5 0 108.790 0.389 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 8.7236
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
8.353 23.307 49.293 -25.986 -15.235 0.281
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 O1 #1 3.684 -0.049 0.144 -0.193 -3.742 3.936 0.063
C3 #5 O2 #2 3.635 -0.040 0.170 -0.211 3.451 3.936 0.063
C4 #6 O1 #1 4.210 -0.054 0.026 -0.081 7.951 3.936 0.063
C4 #6 O2 #2 4.155 -0.057 0.031 -0.088 4.033 3.936 0.063
C4 #6 C1 #3 2.785 4.099 5.993 -1.894 -1.087 4.193 0.068
C5 #7 O1 #1 2.830 1.639 2.695 -1.056 8.820 3.936 0.063
C5 #7 O2 #2 3.690 -0.050 0.141 -0.191 3.400 3.936 0.063
C5 #7 C2 #4 2.783 4.124 6.025 -1.902 1.978 4.193 0.068
C6 #8 C3 #5 2.813 3.712 5.488 -1.776 1.872 4.193 0.068
C7 #9 O2 #2 2.915 0.697 1.418 -0.721 -12.111 3.771 0.068
C7 #9 C2 #4 3.808 -0.051 0.156 -0.207 -4.101 4.075 0.067
C7 #9 C3 #5 4.317 -0.060 0.032 -0.091 -4.830 4.075 0.067
C7 #9 C4 #6 3.820 -0.053 0.150 -0.203 -4.089 4.075 0.067
C8 #10 C1 #3 2.855 2.330 3.654 -1.324 0.000 4.075 0.067
C8 #10 C2 #4 4.227 -0.063 0.041 -0.105 0.000 4.075 0.067
C8 #10 C5 #7 3.751 -0.040 0.188 -0.228 0.000 4.075 0.067
C9 #11 O1 #1 3.075 0.285 0.797 -0.512 0.000 3.771 0.068
C9 #11 O2 #2 3.068 0.298 0.816 -0.519 0.000 3.771 0.068
C9 #11 C1 #3 3.323 0.279 0.780 -0.501 0.000 4.075 0.067
C9 #11 C2 #4 4.476 -0.052 0.020 -0.072 0.000 4.075 0.067
C9 #11 C5 #7 4.235 -0.063 0.040 -0.103 0.000 4.075 0.067
C9 #11 C6 #8 3.148 0.686 1.395 -0.708 0.000 4.075 0.067
C10 #12 O1 #1 4.318 -0.044 0.012 -0.056 0.000 3.771 0.068
C10 #12 C1 #3 3.376 0.201 0.653 -0.452 0.000 4.075 0.067
C10 #12 C2 #4 4.430 -0.054 0.023 -0.077 0.000 4.075 0.067
C10 #12 C6 #8 3.772 -0.045 0.176 -0.220 0.000 4.075 0.067
C10 #12 C7 #9 3.480 0.011 0.314 -0.303 0.000 3.938 0.068
C11 #13 O1 #1 3.768 -0.068 0.069 -0.137 -11.440 3.771 0.068
C11 #13 C2 #4 3.652 -0.011 0.260 -0.272 -2.602 4.075 0.067
C11 #13 C5 #7 4.242 -0.063 0.040 -0.102 -2.993 4.075 0.067
C11 #13 C6 #8 2.848 2.393 3.737 -1.345 -3.181 4.075 0.067
H2 #14 O2 #2 2.553 0.397 0.788 -0.391 -4.885 3.325 0.035
H2 #14 C4 #6 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H2 #14 C5 #7 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H2 #14 C6 #8 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025
H3 #15 C1 #3 3.401 -0.005 0.095 -0.100 0.893 3.793 0.025
H3 #15 C5 #7 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H3 #15 C6 #8 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025
H3 #15 H2 #14 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H4 #16 C1 #3 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025
H4 #16 C2 #4 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4 #16 C6 #8 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025
H4 #16 H3 #15 2.484 0.052 0.190 -0.138 2.212 2.970 0.022
H5 #17 O1 #1 2.517 0.485 0.913 -0.428 -13.194 3.325 0.035
H5 #17 C1 #3 3.399 -0.004 0.096 -0.101 0.894 3.793 0.025
H5 #17 C2 #4 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #17 C3 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H5 #17 C7 #9 2.750 0.339 0.659 -0.321 5.650 3.599 0.028
H5 #17 H4 #16 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H7 #18 O2 #2 3.268 -0.035 0.044 -0.079 0.000 3.325 0.035
H7 #18 C1 #3 2.990 0.186 0.416 -0.230 0.000 3.793 0.025
H7 #18 C5 #7 3.012 0.165 0.385 -0.219 0.000 3.793 0.025
H7 #18 C9 #11 3.575 -0.028 0.031 -0.059 0.000 3.599 0.028
H7 #18 C11 #13 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H7 #18 H5 #17 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H8 #19 O1 #1 2.728 0.131 0.386 -0.256 0.000 3.325 0.035
H8 #19 O2 #2 3.452 -0.033 0.022 -0.055 0.000 3.325 0.035
H8 #19 C1 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025
H8 #19 C6 #8 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H8 #19 C10 #12 2.669 0.506 0.895 -0.389 0.000 3.599 0.028
H8 #19 H7 #18 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H91 #20 O1 #1 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H91 #20 C6 #8 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025
H91 #20 C7 #9 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H91 #20 C11 #13 3.081 0.035 0.189 -0.154 0.000 3.599 0.028
H91 #20 H8 #19 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H92 #21 O1 #1 3.109 -0.027 0.082 -0.109 0.000 3.325 0.035
H92 #21 O2 #2 3.176 -0.032 0.063 -0.095 0.000 3.325 0.035
H92 #21 C1 #3 3.057 0.128 0.328 -0.200 0.000 3.793 0.025
H92 #21 C2 #4 3.989 -0.022 0.013 -0.035 0.000 3.793 0.025
H92 #21 C5 #7 3.698 -0.024 0.034 -0.058 0.000 3.793 0.025
H92 #21 C6 #8 2.860 0.356 0.662 -0.306 0.000 3.793 0.025
H92 #21 C7 #9 2.832 0.220 0.486 -0.266 0.000 3.599 0.028
H92 #21 C11 #13 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H92 #21 H8 #19 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H101 #22 O2 #2 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035
H101 #22 C8 #10 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H101 #22 H8 #19 2.820 -0.019 0.042 -0.061 0.000 2.970 0.022
H101 #22 H91 #20 2.480 0.054 0.194 -0.139 0.000 2.970 0.022
H101 #22 H92 #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
H102 #23 O2 #2 2.691 0.171 0.450 -0.279 0.000 3.325 0.035
H102 #23 C1 #3 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H102 #23 C8 #10 3.077 0.036 0.192 -0.156 0.000 3.599 0.028
H102 #23 H91 #20 2.922 -0.021 0.026 -0.048 0.000 2.970 0.022
H102 #23 H92 #21 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H11 #24 C1 #3 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H11 #24 C6 #8 3.673 -0.024 0.037 -0.061 0.000 3.793 0.025
H11 #24 C7 #9 3.203 -0.001 0.119 -0.120 0.000 3.599 0.028
H11 #24 C9 #11 3.042 0.051 0.219 -0.168 0.000 3.599 0.028
H11 #24 H8 #19 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H11 #24 H101 #22 2.418 0.093 0.257 -0.164 0.000 2.970 0.022
H11 #24 H102 #23 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022
H1 #25 C6 #8 3.245 -0.028 0.057 -0.085 -4.339 3.403 0.031
H1 #25 C8 #10 2.558 0.291 0.619 -0.329 0.000 3.276 0.033
H1 #25 C9 #11 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033
H1 #25 H7 #18 2.252 0.109 0.280 -0.171 0.000 2.792 0.021
H1 #25 H8 #19 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIVVEJ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 C2 #3 57 N1 #4 10
N2 #5 56 N3 #6 56 N4 #7 56 H1 #8 28
H2 #9 28 H3 #10 36 H4 #11 36 H5 #12 36
H7 #13 36 H8 #14 36
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 CONN C2 #3 CGD+ N1 #4 NC=O
N2 #5 NGD+ N3 #6 NGD+ N4 #7 NGD+ H1 #8 HNCO
H2 #9 HNCO H3 #10 HGD+ H4 #11 HGD+ H5 #12 HGD+
H7 #13 HGD+ H8 #14 HGD+
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.973 C2 #3 1.200 N1 #4 -0.800
N2 #5 -0.860 N3 #6 -0.967 N4 #7 -0.967 H1 #8 0.370
H2 #9 0.370 H3 #10 0.450 H4 #11 0.450 H5 #12 0.450
H7 #13 0.450 H8 #14 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000
N2 #5 0.333 N3 #6 0.333 N4 #7 0.333 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -315.34316
Bond Stretching 2.77581
Angle Bending 1.69464
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24671
Bond Torsion
Rotatable Bonds 1.51600
Ring Bonds 0.00000
Total Torsion 1.51600
Nonbonded
vdW Repulsion 11.51677
vdW Attraction -6.71494
Net vdW 4.80182
Electrostatic -326.37815
RMS gradient = 3.91E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.217 1.222 -0.005 0.020 12.950
C1 #2 N1 #4 3 10 0 1.344 1.369 -0.025 0.269 5.829
C1 #2 N2 #5 3 56 0 1.396 1.421 -0.025 0.242 4.907
C2 #3 N2 #5 57 56 0 1.338 1.383 -0.045 0.648 4.137
C2 #3 N3 #6 57 56 0 1.340 1.383 -0.043 0.604 4.137
C2 #3 N4 #7 57 56 0 1.333 1.383 -0.050 0.817 4.137
N1 #4 H1 #8 10 28 0 1.014 1.015 -0.001 0.000 6.663
N1 #4 H2 #9 10 28 0 1.008 1.015 -0.007 0.024 6.663
N2 #5 H3 #10 56 36 0 1.004 1.017 -0.013 0.084 6.490
N3 #6 H4 #11 56 36 0 1.011 1.017 -0.006 0.015 6.490
N3 #6 H5 #12 56 36 0 1.013 1.017 -0.004 0.008 6.490
N4 #7 H7 #13 56 36 0 1.024 1.017 0.007 0.020 6.490
N4 #7 H8 #14 56 36 0 1.010 1.017 -0.007 0.026 6.490
TOTAL BOND STRAIN ENERGY = 2.7758
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.959 127.152 -2.193 0.097 0.907
O1 C1 #2 N2 7 3 56 0 122.016 123.854 -1.838 0.088 1.175
N1 C1 #2 N2 10 3 56 0 113.025 113.168 -0.143 0.001 1.200
N2 C2 #3 N3 56 57 56 0 119.655 120.010 -0.355 0.004 1.342
N2 C2 #3 N4 56 57 56 0 122.010 120.010 2.000 0.116 1.342
N3 C2 #3 N4 56 57 56 0 118.335 120.010 -1.675 0.083 1.342
C1 N1 #4 H1 3 10 28 0 116.889 120.277 -3.388 0.148 0.575
C1 N1 #4 H2 3 10 28 0 126.421 120.277 6.144 0.455 0.575
H1 N1 #4 H2 28 10 28 0 116.691 115.630 1.061 0.011 0.435
C1 N2 #5 C2 3 56 57 0 125.368 126.567 -1.199 0.028 0.885
C1 N2 #5 H3 3 56 36 0 116.844 121.521 -4.677 0.290 0.585
C2 N2 #5 H3 57 56 36 0 117.788 120.649 -2.861 0.118 0.646
C2 N3 #6 H4 57 56 36 0 122.573 120.649 1.924 0.052 0.646
C2 N3 #6 H5 57 56 36 0 120.710 120.649 0.061 0.000 0.646
H4 N3 #6 H5 36 56 36 0 116.717 117.534 -0.817 0.007 0.450
C2 N4 #7 H7 57 56 36 0 118.594 120.649 -2.055 0.061 0.646
C2 N4 #7 H8 57 56 36 0 123.786 120.649 3.137 0.136 0.646
H7 N4 #7 H8 36 56 36 0 117.620 117.534 0.086 0.000 0.450
TOTAL ANGLE STRAIN ENERGY = 1.6946
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.959 -2.193 -0.005 0.020 0.771
N1 C1 #2 O1 10 3 7 0 124.959 -2.193 -0.025 0.048 0.353
O1 C1 #2 N2 7 3 56 0 122.016 -1.838 -0.005 0.006 0.300
N2 C1 #2 O1 56 3 7 0 122.016 -1.838 -0.025 0.035 0.300
N1 C1 #2 N2 10 3 56 0 113.025 -0.143 -0.025 0.003 0.300
N2 C1 #2 N1 56 3 10 0 113.025 -0.143 -0.025 0.003 0.300
N2 C2 #3 N3 56 57 56 0 119.655 -0.355 -0.045 0.017 0.431
N3 C2 #3 N2 56 57 56 0 119.655 -0.355 -0.043 0.017 0.431
N2 C2 #3 N4 56 57 56 0 122.010 2.000 -0.045 -0.097 0.431
N4 C2 #3 N2 56 57 56 0 122.010 2.000 -0.050 -0.108 0.431
N3 C2 #3 N4 56 57 56 0 118.335 -1.675 -0.043 0.078 0.431
N4 C2 #3 N3 56 57 56 0 118.335 -1.675 -0.050 0.090 0.431
C1 N1 #4 H1 3 10 28 0 116.889 -3.388 -0.025 0.029 0.137
H1 N1 #4 C1 28 10 3 0 116.889 -3.388 -0.001 0.000 0.066
C1 N1 #4 H2 3 10 28 0 126.421 6.144 -0.025 -0.052 0.137
H2 N1 #4 C1 28 10 3 0 126.421 6.144 -0.007 -0.007 0.066
H1 N1 #4 H2 28 10 28 0 116.691 1.061 -0.001 0.000 0.081
H2 N1 #4 H1 28 10 28 0 116.691 1.061 -0.007 -0.002 0.081
C1 N2 #5 C2 3 56 57 0 125.368 -1.199 -0.025 0.023 0.300
C2 N2 #5 C1 57 56 3 0 125.368 -1.199 -0.045 0.040 0.300
C1 N2 #5 H3 3 56 36 0 116.844 -4.677 -0.025 0.090 0.300
H3 N2 #5 C1 36 56 3 0 116.844 -4.677 -0.013 0.016 0.100
C2 N2 #5 H3 57 56 36 0 117.788 -2.861 -0.045 0.022 0.068
H3 N2 #5 C2 36 56 57 0 117.788 -2.861 -0.013 0.010 0.108
C2 N3 #6 H4 57 56 36 0 122.573 1.924 -0.043 -0.014 0.068
H4 N3 #6 C2 36 56 57 0 122.573 1.924 -0.006 -0.003 0.108
C2 N3 #6 H5 57 56 36 0 120.710 0.061 -0.043 0.000 0.068
H5 N3 #6 C2 36 56 57 0 120.710 0.061 -0.004 0.000 0.108
H4 N3 #6 H5 36 56 36 0 116.717 -0.817 -0.006 0.001 0.101
H5 N3 #6 H4 36 56 36 0 116.717 -0.817 -0.004 0.001 0.101
C2 N4 #7 H7 57 56 36 0 118.594 -2.055 -0.050 0.017 0.068
H7 N4 #7 C2 36 56 57 0 118.594 -2.055 0.007 -0.004 0.108
C2 N4 #7 H8 57 56 36 0 123.786 3.137 -0.050 -0.027 0.068
H8 N4 #7 C2 36 56 57 0 123.786 3.137 -0.007 -0.006 0.108
H7 N4 #7 H8 36 56 36 0 117.620 0.086 0.007 0.000 0.101
H8 N4 #7 H7 36 56 36 0 117.620 0.086 -0.007 0.000 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2467
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N2 #5 7 3 10 56 0.000 0.000 0.113
O1 C1 N2 N1 #4 7 3 56 10 0.000 0.000 0.113
N1 C1 N2 O1 #1 10 3 56 7 0.000 0.000 0.113
N2 C2 N3 N4 #7 56 57 56 56 0.000 0.000 0.158
N2 C2 N4 N3 #6 56 57 56 56 0.000 0.000 0.158
N3 C2 N4 N2 #5 56 57 56 56 0.000 0.000 0.158
C1 N1 H1 H2 #9 3 10 28 28 0.000 0.000 -0.019
C1 N1 H2 H1 #8 3 10 28 28 0.000 0.000 -0.019
H1 N1 H2 C1 #2 28 10 28 3 0.000 0.000 -0.019
C1 N2 C2 H3 #10 3 56 57 36 0.000 0.000 0.020
C1 N2 H3 C2 #3 3 56 36 57 0.000 0.000 0.020
C2 N2 H3 C1 #2 57 56 36 3 0.000 0.000 0.020
C2 N3 H4 H5 #12 57 56 36 36 0.000 0.000 0.020
C2 N3 H5 H4 #11 57 56 36 36 0.000 0.000 0.020
H4 N3 H5 C2 #3 36 56 36 57 0.000 0.000 0.020
C2 N4 H7 H8 #14 57 56 36 36 0.000 0.000 0.020
C2 N4 H8 H7 #13 57 56 36 36 0.000 0.000 0.020
H7 N4 H8 C2 #3 36 56 36 57 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #4 H1 7 3 10 28 0 0.000 0.981 1.435 4.975 -0.454
O1 C1 #2 N1 #4 H2 7 3 10 28 0 -180.000 0.000 1.435 4.975 -0.454
O1 C1 #2 N2 #5 C2 7 3 56 57 0 0.000 0.000 0.000 4.800 0.000
O1 C1 #2 N2 #5 H3 7 3 56 36 0 179.999 0.000 0.000 4.800 0.000
C1 N2 #5 C2 #3 N3 3 56 57 56 0 180.000 0.000 0.000 6.000 0.000
C1 N2 #5 C2 #3 N4 3 56 57 56 0 -0.001 0.000 0.000 6.000 0.000
C2 N2 #5 C1 #2 N1 57 56 3 10 0 -179.999 0.000 0.000 4.800 0.000
N1 C1 #2 N2 #5 H3 10 3 56 36 0 0.000 0.000 0.000 4.800 0.000
N2 C1 #2 N1 #4 H1 56 3 10 28 0 180.000 0.000 0.000 6.000 0.000
N2 C1 #2 N1 #4 H2 56 3 10 28 0 -0.001 0.000 0.000 6.000 0.000
N2 C2 #3 N3 #6 H4 56 57 56 36 0 0.001 0.107 0.000 4.688 0.107
N2 C2 #3 N3 #6 H5 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107
N2 C2 #3 N4 #7 H7 56 57 56 36 0 0.001 0.107 0.000 4.688 0.107
N2 C2 #3 N4 #7 H8 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107
N3 C2 #3 N2 #5 H3 56 57 56 36 0 0.000 0.107 0.000 4.688 0.107
N3 C2 #3 N4 #7 H7 56 57 56 36 0 -180.000 0.000 0.000 4.688 0.107
N3 C2 #3 N4 #7 H8 56 57 56 36 0 0.000 0.107 0.000 4.688 0.107
N4 C2 #3 N2 #5 H3 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107
N4 C2 #3 N3 #6 H4 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107
N4 C2 #3 N3 #6 H5 56 57 56 36 0 0.000 0.107 0.000 4.688 0.107
TOTAL TORSION STRAIN ENERGY = 1.5160
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-320.060 4.802 11.517 -6.715 -326.378 1.516
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #3 O1 #1 2.816 0.917 1.731 -0.814 -59.434 3.717 0.067
N1 #4 C2 #3 3.562 -0.038 0.210 -0.248 -66.186 3.890 0.070
N3 #6 O1 #1 4.149 -0.046 0.011 -0.057 43.570 3.592 0.073
N3 #6 C1 #2 3.632 -0.057 0.139 -0.197 -63.620 3.846 0.068
N4 #7 O1 #1 2.639 1.475 2.548 -1.073 68.034 3.592 0.073
N4 #7 C1 #2 2.853 1.214 2.149 -0.935 -80.698 3.846 0.068
N4 #7 N1 #4 4.175 -0.055 0.020 -0.075 60.775 3.791 0.071
H1 #8 O1 #1 2.502 -0.019 0.014 -0.033 -20.579 2.443 0.019
H1 #8 N2 #5 3.211 -0.035 0.028 -0.063 -24.294 3.146 0.036
H2 #9 N2 #5 2.533 0.191 0.485 -0.294 -30.667 3.146 0.036
H3 #10 N1 #4 2.399 -0.011 0.048 -0.059 -36.610 2.602 0.017
H3 #10 N3 #6 2.485 0.265 0.598 -0.333 -42.742 3.146 0.036
H3 #10 N4 #7 3.223 -0.035 0.026 -0.061 -33.098 3.146 0.036
H3 #10 H2 #9 2.221 0.034 0.159 -0.125 24.351 2.614 0.022
H4 #11 N2 #5 2.565 0.151 0.422 -0.271 -36.837 3.146 0.036
H4 #11 N4 #7 3.231 -0.035 0.026 -0.060 -33.020 3.146 0.036
H4 #11 H3 #10 2.316 0.002 0.097 -0.095 28.421 2.614 0.022
H5 #12 N2 #5 3.238 -0.035 0.025 -0.060 -29.303 3.146 0.036
H5 #12 N4 #7 2.508 0.227 0.540 -0.313 -42.349 3.146 0.036
H7 #13 O1 #1 1.897 0.181 0.377 -0.196 -43.736 2.443 0.019
H7 #13 C1 #2 2.511 0.417 0.801 -0.384 56.768 3.299 0.033
H7 #13 N2 #5 2.543 0.178 0.464 -0.286 -37.150 3.146 0.036
H7 #13 N3 #6 3.219 -0.035 0.027 -0.062 -33.137 3.146 0.036
H8 #14 N2 #5 3.268 -0.034 0.022 -0.056 -29.041 3.146 0.036
H8 #14 N3 #6 2.553 0.165 0.445 -0.279 -41.616 3.146 0.036
H8 #14 H5 #12 2.345 -0.004 0.083 -0.088 28.076 2.614 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIVWEK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 2 C3 #3 3 C4 #4 2
C5 #5 2 C20 #6 2 C21 #7 37 C22 #8 37
C23 #9 37 C24 #10 37 C25 #11 37 C26 #12 37
O30 #13 7 C41 #14 37 C42 #15 37 C43 #16 37
C44 #17 37 C45 #18 37 C46 #19 37 C50 #20 3
O51 #21 7 O52 #22 6 H52 #23 24 H23 #24 5
H25 #25 5 H42 #26 5 H26 #27 5 H20 #28 5
H22 #29 5 H46 #30 5 H44 #31 5 H24 #32 5
H45 #33 5 H43 #34 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C2 #2 C=C C3 #3 C=OR C4 #4 C=C
C5 #5 C=C C20 #6 C=C C21 #7 CB C22 #8 CB
C23 #9 CB C24 #10 CB C25 #11 CB C26 #12 CB
O30 #13 O=CR C41 #14 CB C42 #15 CB C43 #16 CB
C44 #17 CB C45 #18 CB C46 #19 CB C50 #20 COO
O51 #21 O=CO O52 #22 OC=O H52 #23 HOCO H23 #24 HC
H25 #25 HC H42 #26 HC H26 #27 HC H20 #28 HC
H22 #29 HC H46 #30 HC H44 #31 HC H24 #32 HC
H45 #33 HC H43 #34 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.153 C2 #2 0.091 C3 #3 0.541 C4 #4 -0.014
C5 #5 0.091 C20 #6 -0.178 C21 #7 0.028 C22 #8 -0.150
C23 #9 -0.150 C24 #10 -0.150 C25 #11 -0.150 C26 #12 -0.150
O30 #13 -0.570 C41 #14 0.028 C42 #15 -0.150 C43 #16 -0.150
C44 #17 -0.150 C45 #18 -0.150 C46 #19 -0.150 C50 #20 0.706
O51 #21 -0.570 O52 #22 -0.650 H52 #23 0.500 H23 #24 0.150
H25 #25 0.150 H42 #26 0.150 H26 #27 0.150 H20 #28 0.150
H22 #29 0.150 H46 #30 0.150 H44 #31 0.150 H24 #32 0.150
H45 #33 0.150 H43 #34 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C20 #6 0.000 C21 #7 0.000 C22 #8 0.000
C23 #9 0.000 C24 #10 0.000 C25 #11 0.000 C26 #12 0.000
O30 #13 0.000 C41 #14 0.000 C42 #15 0.000 C43 #16 0.000
C44 #17 0.000 C45 #18 0.000 C46 #19 0.000 C50 #20 0.000
O51 #21 0.000 O52 #22 0.000 H52 #23 0.000 H23 #24 0.000
H25 #25 0.000 H42 #26 0.000 H26 #27 0.000 H20 #28 0.000
H22 #29 0.000 H46 #30 0.000 H44 #31 0.000 H24 #32 0.000
H45 #33 0.000 H43 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 47.22938
Bond Stretching 3.53663
Angle Bending 18.27853
Out-of-Plane Bending 0.02770
Stretch-Bend -0.24481
Bond Torsion
Rotatable Bonds 8.86476
Ring Bonds 0.48025
Total Torsion 9.34500
Nonbonded
vdW Repulsion 72.20886
vdW Attraction -37.41961
Net vdW 34.78925
Electrostatic -18.50292
RMS gradient = 2.26E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 2 0 1.370 1.373 -0.003 0.005 5.520
O1 #1 C5 #5 6 2 0 1.401 1.373 0.028 0.303 5.520
C2 #2 C3 #3 2 3 1 1.477 1.468 0.009 0.028 4.565
C2 #2 C20 #6 2 2 0 1.339 1.333 0.006 0.027 9.505
C3 #3 C4 #4 3 2 1 1.488 1.468 0.020 0.131 4.565
C3 #3 O30 #13 3 7 0 1.216 1.222 -0.006 0.039 12.950
C4 #4 C5 #5 2 2 0 1.347 1.333 0.014 0.122 9.505
C4 #4 C41 #14 2 37 1 1.463 1.449 0.014 0.065 5.007
C5 #5 C50 #20 2 3 1 1.476 1.468 0.008 0.023 4.565
C20 #6 C21 #7 2 37 1 1.469 1.449 0.020 0.136 5.007
C20 #6 H20 #28 2 5 0 1.089 1.083 0.006 0.013 5.170
C21 #7 C22 #8 37 37 0 1.402 1.374 0.028 0.291 5.573
C21 #7 C26 #12 37 37 0 1.401 1.374 0.027 0.273 5.573
C22 #8 C23 #9 37 37 0 1.397 1.374 0.023 0.207 5.573
C22 #8 H22 #29 37 5 0 1.088 1.084 0.004 0.006 5.306
C23 #9 C24 #10 37 37 0 1.393 1.374 0.019 0.135 5.573
C23 #9 H23 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C24 #10 C25 #11 37 37 0 1.393 1.374 0.019 0.139 5.573
C24 #10 H24 #32 37 5 0 1.087 1.084 0.003 0.003 5.306
C25 #11 C26 #12 37 37 0 1.398 1.374 0.024 0.214 5.573
C25 #11 H25 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
C26 #12 H26 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C41 #14 C42 #15 37 37 0 1.402 1.374 0.028 0.302 5.573
C41 #14 C46 #19 37 37 0 1.401 1.374 0.027 0.287 5.573
C42 #15 C43 #16 37 37 0 1.397 1.374 0.023 0.206 5.573
C42 #15 H42 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
C43 #16 C44 #17 37 37 0 1.392 1.374 0.018 0.131 5.573
C43 #16 H43 #34 37 5 0 1.087 1.084 0.003 0.003 5.306
C44 #17 C45 #18 37 37 0 1.393 1.374 0.019 0.134 5.573
C44 #17 H44 #31 37 5 0 1.087 1.084 0.003 0.003 5.306
C45 #18 C46 #19 37 37 0 1.398 1.374 0.024 0.213 5.573
C45 #18 H45 #33 37 5 0 1.087 1.084 0.003 0.003 5.306
C46 #19 H46 #30 37 5 0 1.088 1.084 0.004 0.005 5.306
C50 #20 O51 #21 3 7 0 1.216 1.222 -0.006 0.036 12.950
C50 #20 O52 #22 3 6 0 1.346 1.355 -0.009 0.033 5.801
O52 #22 H52 #23 6 24 0 0.980 0.981 -0.001 0.001 7.403
TOTAL BOND STRAIN ENERGY = 3.5366
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C5 2 6 2 0 106.183 113.339 -7.156 1.596 1.354
O1 C2 #2 C3 6 2 3 1 108.738 116.738 -8.000 1.692 1.142
O1 C2 #2 C20 6 2 2 0 127.232 121.267 5.965 0.835 1.117
C3 C2 #2 C20 3 2 2 1 124.021 111.297 12.724 1.762 0.545
C2 C3 #3 C4 2 3 2 2 105.661 112.562 -6.901 1.068 0.976
C2 C3 #3 O30 2 3 7 1 126.834 122.623 4.211 0.353 0.936
C4 C3 #3 O30 2 3 7 1 127.505 122.623 4.882 0.472 0.936
C3 C4 #4 C5 3 2 2 1 103.985 111.297 -7.312 0.671 0.545
C3 C4 #4 C41 3 2 37 2 123.975 119.758 4.217 0.328 0.868
C5 C4 #4 C41 2 2 37 1 132.030 117.508 14.522 2.484 0.598
O1 C5 #5 C4 6 2 2 0 115.419 121.267 -5.848 0.872 1.117
O1 C5 #5 C50 6 2 3 1 118.501 116.738 1.763 0.077 1.142
C4 C5 #5 C50 2 2 3 1 126.063 111.297 14.766 2.337 0.545
C2 C20 #6 C21 2 2 37 1 125.859 117.508 8.351 0.861 0.598
C2 C20 #6 H20 2 2 5 0 118.668 121.004 -2.336 0.065 0.535
C21 C20 #6 H20 37 2 5 1 115.456 117.423 -1.967 0.042 0.491
C20 C21 #7 C22 2 37 37 1 118.612 119.695 -1.083 0.018 0.712
C20 C21 #7 C26 2 37 37 1 122.650 119.695 2.955 0.134 0.712
C22 C21 #7 C26 37 37 37 0 118.675 119.977 -1.302 0.025 0.669
C21 C22 #8 C23 37 37 37 0 120.703 119.977 0.726 0.008 0.669
C21 C22 #8 H22 37 37 5 0 120.499 120.571 -0.072 0.000 0.563
C23 C22 #8 H22 37 37 5 0 118.797 120.571 -1.774 0.039 0.563
C22 C23 #9 C24 37 37 37 0 120.034 119.977 0.057 0.000 0.669
C22 C23 #9 H23 37 37 5 0 119.942 120.571 -0.629 0.005 0.563
C24 C23 #9 H23 37 37 5 0 120.024 120.571 -0.547 0.004 0.563
C23 C24 #10 C25 37 37 37 0 119.841 119.977 -0.136 0.000 0.669
C23 C24 #10 H24 37 37 5 0 120.086 120.571 -0.485 0.003 0.563
C25 C24 #10 H24 37 37 5 0 120.073 120.571 -0.498 0.003 0.563
C24 C25 #11 C26 37 37 37 0 120.129 119.977 0.152 0.000 0.669
C24 C25 #11 H25 37 37 5 0 120.003 120.571 -0.568 0.004 0.563
C26 C25 #11 H25 37 37 5 0 119.867 120.571 -0.704 0.006 0.563
C21 C26 #12 C25 37 37 37 0 120.603 119.977 0.626 0.006 0.669
C21 C26 #12 H26 37 37 5 0 120.887 120.571 0.316 0.001 0.563
C25 C26 #12 H26 37 37 5 0 118.508 120.571 -2.063 0.053 0.563
C4 C41 #14 C42 2 37 37 1 120.050 119.695 0.355 0.002 0.712
C4 C41 #14 C46 2 37 37 1 121.386 119.695 1.691 0.044 0.712
C42 C41 #14 C46 37 37 37 0 118.529 119.977 -1.448 0.031 0.669
C41 C42 #15 C43 37 37 37 0 120.763 119.977 0.786 0.009 0.669
C41 C42 #15 H42 37 37 5 0 120.629 120.571 0.058 0.000 0.563
C43 C42 #15 H42 37 37 5 0 118.606 120.571 -1.965 0.048 0.563
C42 C43 #16 C44 37 37 37 0 120.058 119.977 0.081 0.000 0.669
C42 C43 #16 H43 37 37 5 0 119.891 120.571 -0.680 0.006 0.563
C44 C43 #16 H43 37 37 5 0 120.051 120.571 -0.520 0.003 0.563
C43 C44 #17 C45 37 37 37 0 119.827 119.977 -0.150 0.000 0.669
C43 C44 #17 H44 37 37 5 0 120.084 120.571 -0.487 0.003 0.563
C45 C44 #17 H44 37 37 5 0 120.089 120.571 -0.482 0.003 0.563
C44 C45 #18 C46 37 37 37 0 120.118 119.977 0.141 0.000 0.669
C44 C45 #18 H45 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C46 C45 #18 H45 37 37 5 0 119.886 120.571 -0.685 0.006 0.563
C41 C46 #19 C45 37 37 37 0 120.696 119.977 0.719 0.008 0.669
C41 C46 #19 H46 37 37 5 0 120.858 120.571 0.287 0.001 0.563
C45 C46 #19 H46 37 37 5 0 118.446 120.571 -2.125 0.057 0.563
C5 C50 #20 O51 2 3 7 1 127.974 122.623 5.351 0.566 0.936
C5 C50 #20 O52 2 3 6 1 111.377 106.510 4.867 0.468 0.932
O51 C50 #20 O52 7 3 6 0 120.648 124.425 -3.777 0.371 1.155
C50 O52 #22 H52 3 6 24 0 104.132 111.948 -7.816 0.823 0.583
TOTAL ANGLE STRAIN ENERGY = 18.2785
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C5 2 6 2 0 106.183 -7.156 -0.003 0.018 0.300
C5 O1 #1 C2 2 6 2 0 106.183 -7.156 0.028 -0.153 0.300
O1 C2 #2 C3 6 2 3 1 108.738 -8.000 -0.003 0.020 0.300
C3 C2 #2 O1 3 2 6 1 108.738 -8.000 0.009 -0.056 0.300
O1 C2 #2 C20 6 2 2 0 127.232 5.965 -0.003 -0.029 0.576
C20 C2 #2 O1 2 2 6 0 127.232 5.965 0.006 0.011 0.118
C3 C2 #2 C20 3 2 2 2 124.021 12.724 0.009 0.033 0.112
C20 C2 #2 C3 2 2 3 2 124.021 12.724 0.006 0.032 0.155
C2 C3 #3 C4 2 3 2 3 105.661 -6.901 0.009 -0.048 0.300
C4 C3 #3 C2 2 3 2 3 105.661 -6.901 0.020 -0.106 0.300
C2 C3 #3 O30 2 3 7 1 126.834 4.211 0.009 0.021 0.214
O30 C3 #3 C2 7 3 2 1 126.834 4.211 -0.006 -0.054 0.794
C4 C3 #3 O30 2 3 7 1 127.505 4.882 0.020 0.053 0.214
O30 C3 #3 C4 7 3 2 1 127.505 4.882 -0.006 -0.063 0.794
C3 C4 #4 C5 3 2 2 2 103.985 -7.312 0.020 -0.042 0.112
C5 C4 #4 C3 2 2 3 2 103.985 -7.312 0.014 -0.038 0.155
C3 C4 #4 C41 3 2 37 3 123.975 4.217 0.020 0.065 0.300
C41 C4 #4 C3 37 2 3 3 123.975 4.217 0.014 0.043 0.300
C5 C4 #4 C41 2 2 37 2 132.030 14.522 0.014 0.070 0.143
C41 C4 #4 C5 37 2 2 2 132.030 14.522 0.014 0.086 0.172
O1 C5 #5 C4 6 2 2 0 115.419 -5.848 0.028 -0.240 0.576
C4 C5 #5 O1 2 2 6 0 115.419 -5.848 0.014 -0.023 0.118
O1 C5 #5 C50 6 2 3 1 118.501 1.763 0.028 0.038 0.300
C50 C5 #5 O1 3 2 6 1 118.501 1.763 0.008 0.011 0.300
C4 C5 #5 C50 2 2 3 2 126.063 14.766 0.014 0.078 0.155
C50 C5 #5 C4 3 2 2 2 126.063 14.766 0.008 0.035 0.112
C2 C20 #6 C21 2 2 37 2 125.859 8.351 0.006 0.019 0.143
C21 C20 #6 C2 37 2 2 2 125.859 8.351 0.020 0.072 0.172
C2 C20 #6 H20 2 2 5 0 118.668 -2.336 0.006 -0.008 0.207
H20 C20 #6 C2 5 2 2 0 118.668 -2.336 0.006 -0.006 0.157
C21 C20 #6 H20 37 2 5 2 115.456 -1.967 0.020 -0.028 0.288
H20 C20 #6 C21 5 2 37 2 115.456 -1.967 0.006 -0.005 0.153
C20 C21 #7 C22 2 37 37 1 118.612 -1.083 0.020 -0.017 0.321
C22 C21 #7 C20 37 37 2 1 118.612 -1.083 0.028 -0.018 0.235
C20 C21 #7 C26 2 37 37 1 122.650 2.955 0.020 0.047 0.321
C26 C21 #7 C20 37 37 2 1 122.650 2.955 0.027 0.047 0.235
C22 C21 #7 C26 37 37 37 0 118.675 -1.302 0.028 0.037 -0.411
C26 C21 #7 C22 37 37 37 0 118.675 -1.302 0.027 0.036 -0.411
C21 C22 #8 C23 37 37 37 0 120.703 0.726 0.028 -0.021 -0.411
C23 C22 #8 C21 37 37 37 0 120.703 0.726 0.023 -0.017 -0.411
C21 C22 #8 H22 37 37 5 0 120.499 -0.072 0.028 -0.001 0.250
H22 C22 #8 C21 5 37 37 0 120.499 -0.072 0.004 0.000 0.279
C23 C22 #8 H22 37 37 5 0 118.797 -1.774 0.023 -0.026 0.250
H22 C22 #8 C23 5 37 37 0 118.797 -1.774 0.004 -0.005 0.279
C22 C23 #9 C24 37 37 37 0 120.034 0.057 0.023 -0.001 -0.411
C24 C23 #9 C22 37 37 37 0 120.034 0.057 0.019 -0.001 -0.411
C22 C23 #9 H23 37 37 5 0 119.942 -0.629 0.023 -0.009 0.250
H23 C23 #9 C22 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279
C24 C23 #9 H23 37 37 5 0 120.024 -0.547 0.019 -0.006 0.250
H23 C23 #9 C24 5 37 37 0 120.024 -0.547 0.003 -0.001 0.279
C23 C24 #10 C25 37 37 37 0 119.841 -0.136 0.019 0.003 -0.411
C25 C24 #10 C23 37 37 37 0 119.841 -0.136 0.019 0.003 -0.411
C23 C24 #10 H24 37 37 5 0 120.086 -0.485 0.019 -0.006 0.250
H24 C24 #10 C23 5 37 37 0 120.086 -0.485 0.003 -0.001 0.279
C25 C24 #10 H24 37 37 5 0 120.073 -0.498 0.019 -0.006 0.250
H24 C24 #10 C25 5 37 37 0 120.073 -0.498 0.003 -0.001 0.279
C24 C25 #11 C26 37 37 37 0 120.129 0.152 0.019 -0.003 -0.411
C26 C25 #11 C24 37 37 37 0 120.129 0.152 0.024 -0.004 -0.411
C24 C25 #11 H25 37 37 5 0 120.003 -0.568 0.019 -0.007 0.250
H25 C25 #11 C24 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279
C26 C25 #11 H25 37 37 5 0 119.867 -0.704 0.024 -0.010 0.250
H25 C25 #11 C26 5 37 37 0 119.867 -0.704 0.003 -0.001 0.279
C21 C26 #12 C25 37 37 37 0 120.603 0.626 0.027 -0.017 -0.411
C25 C26 #12 C21 37 37 37 0 120.603 0.626 0.024 -0.015 -0.411
C21 C26 #12 H26 37 37 5 0 120.887 0.316 0.027 0.005 0.250
H26 C26 #12 C21 5 37 37 0 120.887 0.316 0.003 0.001 0.279
C25 C26 #12 H26 37 37 5 0 118.508 -2.063 0.024 -0.031 0.250
H26 C26 #12 C25 5 37 37 0 118.508 -2.063 0.003 -0.005 0.279
C4 C41 #14 C42 2 37 37 1 120.050 0.355 0.014 0.004 0.321
C42 C41 #14 C4 37 37 2 1 120.050 0.355 0.028 0.006 0.235
C4 C41 #14 C46 2 37 37 1 121.386 1.691 0.014 0.019 0.321
C46 C41 #14 C4 37 37 2 1 121.386 1.691 0.027 0.027 0.235
C42 C41 #14 C46 37 37 37 0 118.529 -1.448 0.028 0.042 -0.411
C46 C41 #14 C42 37 37 37 0 118.529 -1.448 0.027 0.041 -0.411
C41 C42 #15 C43 37 37 37 0 120.763 0.786 0.028 -0.023 -0.411
C43 C42 #15 C41 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411
C41 C42 #15 H42 37 37 5 0 120.629 0.058 0.028 0.001 0.250
H42 C42 #15 C41 5 37 37 0 120.629 0.058 0.005 0.000 0.279
C43 C42 #15 H42 37 37 5 0 118.606 -1.965 0.023 -0.029 0.250
H42 C42 #15 C43 5 37 37 0 118.606 -1.965 0.005 -0.006 0.279
C42 C43 #16 C44 37 37 37 0 120.058 0.081 0.023 -0.002 -0.411
C44 C43 #16 C42 37 37 37 0 120.058 0.081 0.018 -0.002 -0.411
C42 C43 #16 H43 37 37 5 0 119.891 -0.680 0.023 -0.010 0.250
H43 C43 #16 C42 5 37 37 0 119.891 -0.680 0.003 -0.001 0.279
C44 C43 #16 H43 37 37 5 0 120.051 -0.520 0.018 -0.006 0.250
H43 C43 #16 C44 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C43 C44 #17 C45 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411
C45 C44 #17 C43 37 37 37 0 119.827 -0.150 0.019 0.003 -0.411
C43 C44 #17 H44 37 37 5 0 120.084 -0.487 0.018 -0.006 0.250
H44 C44 #17 C43 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279
C45 C44 #17 H44 37 37 5 0 120.089 -0.482 0.019 -0.006 0.250
H44 C44 #17 C45 5 37 37 0 120.089 -0.482 0.003 -0.001 0.279
C44 C45 #18 C46 37 37 37 0 120.118 0.141 0.019 -0.003 -0.411
C46 C45 #18 C44 37 37 37 0 120.118 0.141 0.024 -0.003 -0.411
C44 C45 #18 H45 37 37 5 0 119.995 -0.576 0.019 -0.007 0.250
H45 C45 #18 C44 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279
C46 C45 #18 H45 37 37 5 0 119.886 -0.685 0.024 -0.010 0.250
H45 C45 #18 C46 5 37 37 0 119.886 -0.685 0.003 -0.001 0.279
C41 C46 #19 C45 37 37 37 0 120.696 0.719 0.027 -0.020 -0.411
C45 C46 #19 C41 37 37 37 0 120.696 0.719 0.024 -0.018 -0.411
C41 C46 #19 H46 37 37 5 0 120.858 0.287 0.027 0.005 0.250
H46 C46 #19 C41 5 37 37 0 120.858 0.287 0.004 0.001 0.279
C45 C46 #19 H46 37 37 5 0 118.446 -2.125 0.024 -0.031 0.250
H46 C46 #19 C45 5 37 37 0 118.446 -2.125 0.004 -0.005 0.279
C5 C50 #20 O51 2 3 7 1 127.974 5.351 0.008 0.024 0.214
O51 C50 #20 C5 7 3 2 1 127.974 5.351 -0.006 -0.066 0.794
C5 C50 #20 O52 2 3 6 1 111.377 4.867 0.008 0.044 0.429
O52 C50 #20 C5 6 3 2 1 111.377 4.867 -0.009 -0.051 0.473
O51 C50 #20 O52 7 3 6 0 120.648 -3.777 -0.006 0.034 0.578
O52 C50 #20 O51 6 3 7 0 120.648 -3.777 -0.009 0.041 0.494
C50 O52 #22 H52 3 6 24 0 104.132 -7.816 -0.009 0.037 0.215
H52 O52 #22 C50 24 6 3 0 104.132 -7.816 -0.001 0.001 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2448
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 C20 #6 6 2 3 2 0.873 0.000 0.020
O1 C2 C20 C3 #3 6 2 2 3 -1.038 0.000 0.020
C3 C2 C20 O1 #1 3 2 2 6 0.997 0.000 0.020
C2 C3 C4 O30 #13 2 3 2 7 0.196 0.000 0.130
C2 C3 O30 C4 #4 2 3 7 2 -0.236 0.000 0.130
C4 C3 O30 C2 #2 2 3 7 2 0.238 0.000 0.130
C3 C4 C5 C41 #14 3 2 2 37 0.834 0.000 0.020
C3 C4 C41 C5 #5 3 2 37 2 -0.976 0.000 0.020
C5 C4 C41 C3 #3 2 2 37 3 1.090 0.001 0.020
O1 C5 C4 C50 #20 6 2 2 3 -1.240 0.001 0.020
O1 C5 C50 C4 #4 6 2 3 2 1.274 0.001 0.020
C4 C5 C50 O1 #1 2 2 3 6 -1.385 0.001 0.020
C2 C20 C21 H20 #28 2 2 37 5 -1.406 0.001 0.017
C2 C20 H20 C21 #7 2 2 5 37 1.299 0.001 0.017
C21 C20 H20 C2 #2 37 2 5 2 -1.262 0.001 0.017
C20 C21 C22 C26 #12 2 37 37 37 -2.472 0.004 0.031
C20 C21 C26 C22 #8 2 37 37 37 2.577 0.005 0.031
C22 C21 C26 C20 #6 37 37 37 2 -2.473 0.004 0.031
C21 C22 C23 H22 #29 37 37 37 5 -0.407 0.000 0.015
C21 C22 H22 C23 #9 37 37 5 37 0.406 0.000 0.015
C23 C22 H22 C21 #7 37 37 5 37 -0.399 0.000 0.015
C22 C23 C24 H23 #24 37 37 37 5 0.085 0.000 0.015
C22 C23 H23 C24 #10 37 37 5 37 -0.085 0.000 0.015
C24 C23 H23 C22 #8 37 37 5 37 0.085 0.000 0.015
C23 C24 C25 H24 #32 37 37 37 5 0.268 0.000 0.015
C23 C24 H24 C25 #11 37 37 5 37 -0.269 0.000 0.015
C25 C24 H24 C23 #9 37 37 5 37 0.269 0.000 0.015
C24 C25 C26 H25 #25 37 37 37 5 0.240 0.000 0.015
C24 C25 H25 C26 #12 37 37 5 37 -0.239 0.000 0.015
C26 C25 H25 C24 #10 37 37 5 37 0.239 0.000 0.015
C21 C26 C25 H26 #27 37 37 37 5 -0.416 0.000 0.015
C21 C26 H26 C25 #11 37 37 5 37 0.417 0.000 0.015
C25 C26 H26 C21 #7 37 37 5 37 -0.407 0.000 0.015
C4 C41 C42 C46 #19 2 37 37 37 1.859 0.002 0.031
C4 C41 C46 C42 #15 2 37 37 37 -1.885 0.002 0.031
C42 C41 C46 C4 #4 37 37 37 2 1.832 0.002 0.031
C41 C42 C43 H42 #26 37 37 37 5 -0.360 0.000 0.015
C41 C42 H42 C43 #16 37 37 5 37 0.359 0.000 0.015
C43 C42 H42 C41 #14 37 37 5 37 -0.352 0.000 0.015
C42 C43 C44 H43 #34 37 37 37 5 -0.250 0.000 0.015
C42 C43 H43 C44 #17 37 37 5 37 0.250 0.000 0.015
C44 C43 H43 C42 #15 37 37 5 37 -0.250 0.000 0.015
C43 C44 C45 H44 #31 37 37 37 5 -0.219 0.000 0.015
C43 C44 H44 C45 #18 37 37 5 37 0.219 0.000 0.015
C45 C44 H44 C43 #16 37 37 5 37 -0.220 0.000 0.015
C44 C45 C46 H45 #33 37 37 37 5 0.000 0.000 0.015
C44 C45 H45 C46 #19 37 37 5 37 0.000 0.000 0.015
C46 C45 H45 C44 #17 37 37 5 37 0.000 0.000 0.015
C41 C46 C45 H46 #30 37 37 37 5 -0.152 0.000 0.015
C41 C46 H46 C45 #18 37 37 5 37 0.152 0.000 0.015
C45 C46 H46 C41 #14 37 37 5 37 -0.148 0.000 0.015
C5 C50 O51 O52 #22 2 3 7 6 0.000 0.000 0.127
C5 C50 O52 O51 #21 2 3 6 7 0.000 0.000 0.127
O51 C50 O52 C5 #5 7 3 6 2 0.000 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0277
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
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 C4 6 2 3 2 1 0.881 0.001 0.000 2.500 0.000
O1 C2 #2 C3 #3 O30 6 2 3 7 1 -178.874 0.001 0.000 2.500 0.000
O1 C2 #2 C20 #6 C21 6 2 2 37 0 -0.214 0.000 0.000 12.000 0.000
O1 C2 #2 C20 #6 H20 6 2 2 5 0 178.183 0.012 0.000 12.000 0.000
O1 C5 #5 C4 #4 C3 6 2 2 3 0 1.136 0.005 0.000 12.000 0.000
O1 C5 #5 C4 #4 C41 6 2 2 37 0 -179.987 0.000 0.000 12.000 0.000
O1 C5 #5 C50 #20 O51 6 2 3 7 1 -173.075 0.036 0.000 2.500 0.000
O1 C5 #5 C50 #20 O52 6 2 3 6 1 6.908 0.036 0.000 2.500 0.000
C2 O1 #1 C5 #5 C4 2 6 2 2 0 -0.609 0.000 0.000 3.100 0.000
C2 O1 #1 C5 #5 C50 2 6 2 3 2 177.980 0.004 0.000 3.600 0.000
C2 C3 #3 C4 #4 C5 2 3 2 2 1 -1.175 0.001 0.000 2.500 0.000
C2 C3 #3 C4 #4 C41 2 3 2 37 1 179.831 0.000 0.000 2.500 0.000
C2 C20 #6 C21 #7 C22 2 2 37 37 1 143.238 0.845 0.000 1.542 0.434
C2 C20 #6 C21 #7 C26 2 2 37 37 1 -39.699 0.741 0.000 1.542 0.434
C3 C2 #2 O1 #1 C5 3 2 6 2 2 -0.233 0.000 0.000 3.600 0.000
C3 C2 #2 C20 #6 C21 3 2 2 37 0 -178.961 0.004 0.000 12.000 0.000
C3 C2 #2 C20 #6 H20 3 2 2 5 0 -0.564 0.001 0.000 12.000 0.000
C3 C4 #4 C5 #5 C50 3 2 2 3 0 -177.330 0.026 0.000 12.000 0.000
C3 C4 #4 C41 #14 C42 3 2 37 37 1 48.843 1.134 0.000 2.000 0.000
C3 C4 #4 C41 #14 C46 3 2 37 37 1 -128.979 1.209 0.000 2.000 0.000
C4 C3 #3 C2 #2 C20 2 3 2 2 1 179.827 0.000 0.000 2.500 0.000
C4 C5 #5 C50 #20 O51 2 2 3 7 1 5.349 0.378 0.362 1.978 0.000
C4 C5 #5 C50 #20 O52 2 2 3 6 1 -174.669 0.012 -0.143 1.466 0.000
C4 C41 #14 C42 #15 C43 2 37 37 37 0 -178.892 0.003 0.000 7.000 0.000
C4 C41 #14 C42 #15 H42 2 37 37 5 0 0.690 0.001 0.000 7.000 0.000
C4 C41 #14 C46 #19 C45 2 37 37 37 0 178.977 0.002 0.000 7.000 0.000
C4 C41 #14 C46 #19 H46 2 37 37 5 0 -1.200 0.003 0.000 7.000 0.000
C5 O1 #1 C2 #2 C20 2 6 2 2 0 -179.137 0.001 0.000 3.100 0.000
C5 C4 #4 C3 #3 O30 2 2 3 7 1 178.578 0.001 0.362 1.978 0.000
C5 C4 #4 C41 #14 C42 2 2 37 37 1 -129.843 1.315 0.000 1.542 0.434
C5 C4 #4 C41 #14 C46 2 2 37 37 1 52.335 0.984 0.000 1.542 0.434
C5 C50 #20 O52 #22 H52 2 3 6 24 2 -178.993 0.002 0.256 4.519 0.258
C20 C2 #2 C3 #3 O30 2 2 3 7 1 0.072 0.362 0.362 1.978 0.000
C20 C21 #7 C22 #8 C23 2 37 37 37 0 178.560 0.004 0.000 7.000 0.000
C20 C21 #7 C22 #8 H22 2 37 37 5 0 -1.912 0.008 0.000 7.000 0.000
C20 C21 #7 C26 #12 C25 2 37 37 37 0 -178.445 0.005 0.000 7.000 0.000
C20 C21 #7 C26 #12 H26 2 37 37 5 0 1.071 0.002 0.000 7.000 0.000
C21 C22 #8 C23 #9 C24 37 37 37 37 0 -0.568 0.001 0.000 7.000 0.000
C21 C22 #8 C23 #9 H23 37 37 37 5 0 179.530 0.000 0.000 7.000 0.000
C21 C26 #12 C25 #11 C24 37 37 37 37 0 0.580 0.001 0.000 7.000 0.000
C21 C26 #12 C25 #11 H25 37 37 37 5 0 -179.696 0.000 0.000 7.000 0.000
C22 C21 #7 C20 #6 H20 37 37 2 5 1 -35.205 0.304 0.000 1.308 -0.357
C22 C21 #7 C26 #12 C25 37 37 37 37 0 -1.383 0.004 0.000 7.000 0.000
C22 C21 #7 C26 #12 H26 37 37 37 5 0 178.133 0.007 0.000 7.000 0.000
C22 C23 #9 C24 #10 C25 37 37 37 37 0 -0.261 0.000 0.000 7.000 0.000
C22 C23 #9 C24 #10 H24 37 37 37 5 0 -179.951 0.000 0.000 7.000 0.000
C23 C22 #8 C21 #7 C26 37 37 37 37 0 1.378 0.004 0.000 7.000 0.000
C23 C24 #10 C25 #11 C26 37 37 37 37 0 0.255 0.000 0.000 7.000 0.000
C23 C24 #10 C25 #11 H25 37 37 37 5 0 -179.468 0.001 0.000 7.000 0.000
C24 C23 #9 C22 #8 H22 37 37 37 5 0 179.895 0.000 0.000 7.000 0.000
C24 C25 #11 C26 #12 H26 37 37 37 5 0 -178.946 0.002 0.000 7.000 0.000
C25 C24 #10 C23 #9 H23 37 37 37 5 0 179.640 0.000 0.000 7.000 0.000
C26 C21 #7 C20 #6 H20 37 37 2 5 1 141.859 0.247 0.000 1.308 -0.357
C26 C21 #7 C22 #8 H22 37 37 37 5 0 -179.094 0.002 0.000 7.000 0.000
C26 C25 #11 C24 #10 H24 37 37 37 5 0 179.945 0.000 0.000 7.000 0.000
O30 C3 #3 C4 #4 C41 7 3 2 37 1 -0.416 0.000 0.000 2.500 0.000
C41 C4 #4 C5 #5 C50 37 2 2 3 0 1.547 0.009 0.000 12.000 0.000
C41 C42 #15 C43 #16 C44 37 37 37 37 0 0.315 0.000 0.000 7.000 0.000
C41 C42 #15 C43 #16 H43 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000
C41 C46 #19 C45 #18 C44 37 37 37 37 0 -0.545 0.001 0.000 7.000 0.000
C41 C46 #19 C45 #18 H45 37 37 37 5 0 179.442 0.001 0.000 7.000 0.000
C42 C41 #14 C46 #19 C45 37 37 37 37 0 1.122 0.003 0.000 7.000 0.000
C42 C41 #14 C46 #19 H46 37 37 37 5 0 -179.054 0.002 0.000 7.000 0.000
C42 C43 #16 C44 #17 C45 37 37 37 37 0 0.286 0.000 0.000 7.000 0.000
C42 C43 #16 C44 #17 H44 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000
C43 C42 #15 C41 #14 C46 37 37 37 37 0 -1.008 0.002 0.000 7.000 0.000
C43 C44 #17 C45 #18 C46 37 37 37 37 0 -0.172 0.000 0.000 7.000 0.000
C43 C44 #17 C45 #18 H45 37 37 37 5 0 179.841 0.000 0.000 7.000 0.000
C44 C43 #16 C42 #15 H42 37 37 37 5 0 -179.276 0.001 0.000 7.000 0.000
C44 C45 #18 C46 #19 H46 37 37 37 5 0 179.628 0.000 0.000 7.000 0.000
C45 C44 #17 C43 #16 H43 37 37 37 5 0 -179.425 0.001 0.000 7.000 0.000
C46 C41 #14 C42 #15 H42 37 37 37 5 0 178.573 0.004 0.000 7.000 0.000
C46 C45 #18 C44 #17 H44 37 37 37 5 0 -179.919 0.000 0.000 7.000 0.000
O51 C50 #20 O52 #22 H52 7 3 6 24 0 0.990 1.606 1.662 6.152 -0.058
H23 C23 #9 C22 #8 H22 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
H23 C23 #9 C24 #10 H24 5 37 37 5 0 -0.050 0.000 0.000 7.000 0.000
H25 C25 #11 C24 #10 H24 5 37 37 5 0 0.222 0.000 0.000 7.000 0.000
H25 C25 #11 C26 #12 H26 5 37 37 5 0 0.777 0.001 0.000 7.000 0.000
H42 C42 #15 C43 #16 H43 5 37 37 5 0 0.436 0.000 0.000 7.000 0.000
H46 C46 #19 C45 #18 H45 5 37 37 5 0 -0.385 0.000 0.000 7.000 0.000
H44 C44 #17 C43 #16 H43 5 37 37 5 0 0.322 0.000 0.000 7.000 0.000
H44 C44 #17 C45 #18 H45 5 37 37 5 0 0.094 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.3450
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.151 34.789 72.209 -37.420 -18.503 8.865
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C20 #6 C4 #4 3.657 0.037 0.367 -0.330 0.168 4.193 0.068
C20 #6 C5 #5 3.525 0.144 0.563 -0.419 -1.132 4.193 0.068
C21 #7 O1 #1 3.030 0.681 1.364 -0.683 -0.352 3.936 0.063
C21 #7 C3 #3 3.872 -0.057 0.136 -0.193 0.976 4.095 0.067
C21 #7 C4 #4 4.847 -0.042 0.010 -0.052 -0.027 4.193 0.068
C21 #7 C5 #5 4.378 -0.063 0.039 -0.102 0.194 4.193 0.068
C22 #8 O1 #1 4.284 -0.051 0.021 -0.072 1.763 3.936 0.063
C22 #8 C2 #2 3.659 0.036 0.365 -0.329 -0.918 4.193 0.068
C23 #9 C20 #6 3.761 -0.013 0.263 -0.275 1.749 4.193 0.068
C24 #10 C20 #6 4.278 -0.067 0.052 -0.119 2.053 4.193 0.068
C24 #10 C21 #7 2.810 3.756 5.545 -1.789 -0.371 4.193 0.068
C25 #11 O1 #1 4.361 -0.047 0.017 -0.064 1.732 3.936 0.063
C25 #11 C2 #2 4.475 -0.059 0.029 -0.089 -1.003 4.193 0.068
C25 #11 C20 #6 3.793 -0.024 0.237 -0.261 1.734 4.193 0.068
C25 #11 C22 #8 2.785 4.094 5.987 -1.893 1.976 4.193 0.068
C26 #12 O1 #1 3.099 0.484 1.075 -0.591 2.426 3.936 0.063
C26 #12 C2 #2 3.107 1.234 2.177 -0.943 -1.078 4.193 0.068
C26 #12 C3 #3 4.554 -0.050 0.017 -0.067 -5.855 4.095 0.067
C26 #12 C5 #5 4.473 -0.059 0.029 -0.089 -1.003 4.193 0.068
C26 #12 C23 #9 2.788 4.061 5.943 -1.883 1.975 4.193 0.068
O30 #13 O1 #1 3.486 -0.076 0.088 -0.164 6.158 3.526 0.076
O30 #13 C5 #5 3.417 0.032 0.327 -0.295 -3.730 3.916 0.061
O30 #13 C20 #6 2.959 0.860 1.608 -0.748 8.418 3.916 0.061
O30 #13 C21 #7 4.427 -0.042 0.012 -0.054 -1.201 3.916 0.061
C41 #14 O1 #1 3.755 -0.057 0.114 -0.170 -0.285 3.936 0.063
C41 #14 C2 #2 3.776 -0.018 0.250 -0.268 0.168 4.193 0.068
C41 #14 O30 #13 3.056 0.541 1.149 -0.608 -1.298 3.916 0.061
C42 #15 C2 #2 4.494 -0.058 0.028 -0.086 -0.999 4.193 0.068
C42 #15 C3 #3 3.163 0.694 1.408 -0.714 -6.293 4.095 0.067
C42 #15 C5 #5 3.665 0.032 0.358 -0.326 -0.916 4.193 0.068
C42 #15 O30 #13 3.187 0.264 0.728 -0.464 8.770 3.916 0.061
C43 #16 C3 #3 4.505 -0.052 0.019 -0.072 -5.918 4.095 0.067
C43 #16 C4 #4 3.769 -0.015 0.256 -0.272 0.137 4.193 0.068
C43 #16 O30 #13 4.394 -0.044 0.014 -0.057 6.389 3.916 0.061
C44 #17 C4 #4 4.274 -0.067 0.053 -0.120 0.161 4.193 0.068
C44 #17 C41 #14 2.812 3.732 5.513 -1.782 -0.371 4.193 0.068
C45 #18 C4 #4 3.779 -0.019 0.248 -0.267 0.137 4.193 0.068
C45 #18 C5 #5 4.600 -0.054 0.020 -0.074 -0.976 4.193 0.068
C45 #18 C42 #15 2.785 4.098 5.992 -1.894 1.977 4.193 0.068
C46 #19 C2 #2 4.772 -0.045 0.013 -0.058 -0.941 4.193 0.068
C46 #19 C3 #3 3.736 -0.033 0.211 -0.243 -5.340 4.095 0.067
C46 #19 C5 #5 3.247 0.677 1.389 -0.712 -1.032 4.193 0.068
C46 #19 O30 #13 4.206 -0.052 0.024 -0.076 6.670 3.916 0.061
C46 #19 C43 #16 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
C50 #20 C2 #2 3.607 0.016 0.322 -0.306 4.377 4.095 0.067
C50 #20 C3 #3 3.686 -0.045 0.180 -0.225 25.457 3.984 0.068
C50 #20 C41 #14 3.197 0.591 1.258 -0.667 1.537 4.095 0.067
C50 #20 C42 #15 4.338 -0.060 0.032 -0.092 -8.009 4.095 0.067
C50 #20 C45 #18 4.639 -0.046 0.013 -0.059 -7.495 4.095 0.067
C50 #20 C46 #19 3.417 0.171 0.605 -0.434 -10.137 4.095 0.067
O51 #21 O1 #1 3.626 -0.074 0.053 -0.127 5.924 3.526 0.076
O51 #21 C4 #4 3.021 0.641 1.294 -0.654 0.647 3.916 0.061
O51 #21 C41 #14 3.137 0.354 0.868 -0.514 -1.687 3.916 0.061
O51 #21 C42 #15 4.186 -0.053 0.026 -0.079 6.703 3.916 0.061
O51 #21 C45 #18 4.000 -0.060 0.046 -0.106 7.011 3.916 0.061
O51 #21 C46 #19 3.027 0.624 1.271 -0.646 9.228 3.916 0.061
O52 #22 O1 #1 2.640 1.364 2.416 -1.052 9.231 3.558 0.076
O52 #22 C2 #2 3.990 -0.062 0.053 -0.115 -4.868 3.936 0.063
O52 #22 C4 #4 3.618 -0.037 0.180 -0.217 0.618 3.936 0.063
O52 #22 C41 #14 4.500 -0.041 0.011 -0.052 -1.347 3.936 0.063
H52 #23 C5 #5 3.149 -0.021 0.083 -0.104 3.546 3.403 0.031
H52 #23 O51 #21 2.207 -0.006 0.067 -0.074 -31.445 2.443 0.019
H23 #24 C21 #7 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H23 #24 C25 #11 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H23 #24 C26 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H25 #25 C21 #7 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025
H25 #25 C22 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H25 #25 C23 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H42 #26 C3 #3 2.963 0.115 0.321 -0.206 8.948 3.633 0.027
H42 #26 C4 #4 2.709 0.694 1.126 -0.432 -0.190 3.793 0.025
H42 #26 C5 #5 3.854 -0.024 0.020 -0.044 1.162 3.793 0.025
H42 #26 O30 #13 2.813 0.042 0.239 -0.196 -9.917 3.280 0.036
H42 #26 C44 #17 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H42 #26 C45 #18 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H42 #26 C46 #19 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H26 #27 O1 #1 2.630 0.253 0.576 -0.323 -2.851 3.325 0.035
H26 #27 C2 #2 2.927 0.258 0.522 -0.264 1.524 3.793 0.025
H26 #27 C5 #5 3.878 -0.024 0.018 -0.042 1.155 3.793 0.025
H26 #27 C20 #6 2.768 0.540 0.917 -0.377 -2.365 3.793 0.025
H26 #27 C22 #8 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H26 #27 C23 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H26 #27 C24 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H26 #27 H25 #25 2.458 0.067 0.214 -0.148 2.234 2.970 0.022
H20 #28 O1 #1 3.380 -0.035 0.029 -0.063 -1.671 3.325 0.035
H20 #28 C3 #3 2.702 0.477 0.851 -0.373 7.347 3.633 0.027
H20 #28 C22 #8 2.703 0.713 1.152 -0.439 -2.035 3.793 0.025
H20 #28 C26 #12 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H20 #28 O30 #13 2.693 0.132 0.393 -0.261 -10.351 3.280 0.036
H22 #29 C2 #2 3.897 -0.024 0.017 -0.041 1.150 3.793 0.025
H22 #29 C20 #6 2.681 0.782 1.245 -0.462 -2.441 3.793 0.025
H22 #29 C24 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H22 #29 C25 #11 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H22 #29 C26 #12 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
H22 #29 H23 #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022
H22 #29 H20 #28 2.532 0.031 0.152 -0.122 2.894 2.970 0.022
H46 #30 C4 #4 2.739 0.611 1.014 -0.403 -0.188 3.793 0.025
H46 #30 C5 #5 3.113 0.091 0.268 -0.178 1.435 3.793 0.025
H46 #30 C42 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H46 #30 C43 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H46 #30 C44 #17 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H46 #30 C50 #20 3.072 0.050 0.214 -0.163 11.258 3.633 0.027
H46 #30 O51 #21 2.749 0.083 0.311 -0.228 -10.144 3.280 0.036
H44 #31 C41 #14 3.899 -0.024 0.017 -0.041 0.358 3.793 0.025
H44 #31 C42 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H44 #31 C46 #19 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 C21 #7 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025
H24 #32 C22 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 C26 #12 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 H23 #24 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H24 #32 H25 #25 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H45 #33 C41 #14 3.415 -0.006 0.091 -0.098 0.306 3.793 0.025
H45 #33 C42 #15 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H45 #33 C43 #16 3.395 -0.004 0.097 -0.101 -1.626 3.793 0.025
H45 #33 H46 #30 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H45 #33 H44 #31 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H43 #34 C41 #14 3.416 -0.007 0.091 -0.097 0.306 3.793 0.025
H43 #34 C45 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H43 #34 C46 #19 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H43 #34 H42 #26 2.460 0.065 0.212 -0.147 2.232 2.970 0.022
H43 #34 H44 #31 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIWCOB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 57 N1 #2 56 N2 #3 8 N3 #4 56
N4 #5 8 N5 #6 56 N6 #7 8 H2 #8 36
H3 #9 23 H4 #10 23 H5 #11 36 H6 #12 23
H7 #13 23 H8 #14 36 H9 #15 23 H10 #16 23
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CGD+ N1 #2 NGD+ N2 #3 NR N3 #4 NGD+
N4 #5 NR N5 #6 NGD+ N6 #7 NR H2 #8 HGD+
H3 #9 HNR H4 #10 HNR H5 #11 HGD+ H6 #12 HNR
H7 #13 HNR H8 #14 HGD+ H9 #15 HNR H10 #16 HNR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 1.200 N1 #2 -0.702 N2 #3 -0.535 N3 #4 -0.702
N4 #5 -0.535 N5 #6 -0.702 N6 #7 -0.535 H2 #8 0.450
H3 #9 0.360 H4 #10 0.360 H5 #11 0.450 H6 #12 0.360
H7 #13 0.360 H8 #14 0.450 H9 #15 0.360 H10 #16 0.360
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.333 N2 #3 0.000 N3 #4 0.333
N4 #5 0.000 N5 #6 0.333 N6 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 179.17218
Bond Stretching 0.78396
Angle Bending 13.01923
Out-of-Plane Bending 0.70830
Stretch-Bend 1.57783
Bond Torsion
Rotatable Bonds 17.60688
Ring Bonds 0.00000
Total Torsion 17.60688
Nonbonded
vdW Repulsion 13.70450
vdW Attraction -7.95246
Net vdW 5.75204
Electrostatic 139.72393
RMS gradient = 2.98E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 57 56 0 1.377 1.383 -0.006 0.009 4.137
C1 #1 N3 #4 57 56 0 1.377 1.383 -0.006 0.010 4.137
C1 #1 N5 #6 57 56 0 1.377 1.383 -0.006 0.009 4.137
N1 #2 N2 #3 56 8 0 1.400 1.373 0.027 0.192 3.995
N1 #2 H2 #8 56 36 0 1.019 1.017 0.002 0.003 6.490
N2 #3 H3 #9 8 23 0 1.027 1.019 0.008 0.027 6.490
N2 #3 H4 #10 8 23 0 1.027 1.019 0.008 0.030 6.490
N3 #4 N4 #5 56 8 0 1.400 1.373 0.027 0.193 3.995
N3 #4 H5 #11 56 36 0 1.020 1.017 0.003 0.003 6.490
N4 #5 H6 #12 8 23 0 1.027 1.019 0.008 0.030 6.490
N4 #5 H7 #13 8 23 0 1.027 1.019 0.008 0.026 6.490
N5 #6 N6 #7 56 8 0 1.400 1.373 0.027 0.192 3.995
N5 #6 H8 #14 56 36 0 1.019 1.017 0.002 0.003 6.490
N6 #7 H9 #15 8 23 0 1.027 1.019 0.008 0.030 6.490
N6 #7 H10 #16 8 23 0 1.027 1.019 0.008 0.027 6.490
TOTAL BOND STRAIN ENERGY = 0.7840
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 N3 56 57 56 0 119.998 120.010 -0.012 0.000 1.342
N1 C1 #1 N5 56 57 56 0 119.996 120.010 -0.014 0.000 1.342
N3 C1 #1 N5 56 57 56 0 119.998 120.010 -0.012 0.000 1.342
C1 N1 #2 N2 57 56 8 0 120.074 110.357 9.717 2.485 1.288
C1 N1 #2 H2 57 56 36 0 119.116 120.649 -1.533 0.034 0.646
N2 N1 #2 H2 8 56 36 0 119.015 111.009 8.006 1.041 0.785
N1 N2 #3 H3 56 8 23 0 109.692 105.092 4.600 0.393 0.876
N1 N2 #3 H4 56 8 23 0 109.575 105.092 4.483 0.374 0.876
H3 N2 #3 H4 23 8 23 0 106.945 105.998 0.947 0.012 0.595
C1 N3 #4 N4 57 56 8 0 120.078 110.357 9.721 2.487 1.288
C1 N3 #4 H5 57 56 36 0 119.120 120.649 -1.529 0.033 0.646
N4 N3 #4 H5 8 56 36 0 119.008 111.009 7.999 1.040 0.785
N3 N4 #5 H6 56 8 23 0 109.577 105.092 4.485 0.374 0.876
N3 N4 #5 H7 56 8 23 0 109.692 105.092 4.600 0.393 0.876
H6 N4 #5 H7 23 8 23 0 106.947 105.998 0.949 0.012 0.595
C1 N5 #6 N6 57 56 8 0 120.078 110.357 9.721 2.487 1.288
C1 N5 #6 H8 57 56 36 0 119.115 120.649 -1.534 0.034 0.646
N6 N5 #6 H8 8 56 36 0 119.012 111.009 8.003 1.041 0.785
N5 N6 #7 H9 56 8 23 0 109.579 105.092 4.487 0.375 0.876
N5 N6 #7 H10 56 8 23 0 109.693 105.092 4.601 0.393 0.876
H9 N6 #7 H10 23 8 23 0 106.945 105.998 0.947 0.012 0.595
TOTAL ANGLE STRAIN ENERGY = 13.0192
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 N3 56 57 56 0 119.998 -0.012 -0.006 0.000 0.431
N3 C1 #1 N1 56 57 56 0 119.998 -0.012 -0.006 0.000 0.431
N1 C1 #1 N5 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431
N5 C1 #1 N1 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431
N3 C1 #1 N5 56 57 56 0 119.998 -0.012 -0.006 0.000 0.431
N5 C1 #1 N3 56 57 56 0 119.998 -0.012 -0.006 0.000 0.431
C1 N1 #2 N2 57 56 8 0 120.074 9.717 -0.006 -0.041 0.300
N2 N1 #2 C1 8 56 57 0 120.074 9.717 0.027 0.194 0.300
C1 N1 #2 H2 57 56 36 0 119.116 -1.533 -0.006 0.001 0.068
H2 N1 #2 C1 36 56 57 0 119.116 -1.533 0.002 -0.001 0.108
N2 N1 #2 H2 8 56 36 0 119.015 8.006 0.027 0.160 0.300
H2 N1 #2 N2 36 56 8 0 119.015 8.006 0.002 0.005 0.100
N1 N2 #3 H3 56 8 23 0 109.692 4.600 0.027 0.092 0.300
H3 N2 #3 N1 23 8 56 0 109.692 4.600 0.008 0.009 0.100
N1 N2 #3 H4 56 8 23 0 109.575 4.483 0.027 0.090 0.300
H4 N2 #3 N1 23 8 56 0 109.575 4.483 0.008 0.009 0.100
H3 N2 #3 H4 23 8 23 0 106.945 0.947 0.008 0.003 0.190
H4 N2 #3 H3 23 8 23 0 106.945 0.947 0.008 0.004 0.190
C1 N3 #4 N4 57 56 8 0 120.078 9.721 -0.006 -0.042 0.300
N4 N3 #4 C1 8 56 57 0 120.078 9.721 0.027 0.195 0.300
C1 N3 #4 H5 57 56 36 0 119.120 -1.529 -0.006 0.001 0.068
H5 N3 #4 C1 36 56 57 0 119.120 -1.529 0.003 -0.001 0.108
N4 N3 #4 H5 8 56 36 0 119.008 7.999 0.027 0.160 0.300
H5 N3 #4 N4 36 56 8 0 119.008 7.999 0.003 0.005 0.100
N3 N4 #5 H6 56 8 23 0 109.577 4.485 0.027 0.090 0.300
H6 N4 #5 N3 23 8 56 0 109.577 4.485 0.008 0.009 0.100
N3 N4 #5 H7 56 8 23 0 109.692 4.600 0.027 0.092 0.300
H7 N4 #5 N3 23 8 56 0 109.692 4.600 0.008 0.009 0.100
H6 N4 #5 H7 23 8 23 0 106.947 0.949 0.008 0.004 0.190
H7 N4 #5 H6 23 8 23 0 106.947 0.949 0.008 0.003 0.190
C1 N5 #6 N6 57 56 8 0 120.078 9.721 -0.006 -0.041 0.300
N6 N5 #6 C1 8 56 57 0 120.078 9.721 0.027 0.194 0.300
C1 N5 #6 H8 57 56 36 0 119.115 -1.534 -0.006 0.001 0.068
H8 N5 #6 C1 36 56 57 0 119.115 -1.534 0.002 -0.001 0.108
N6 N5 #6 H8 8 56 36 0 119.012 8.003 0.027 0.160 0.300
H8 N5 #6 N6 36 56 8 0 119.012 8.003 0.002 0.005 0.100
N5 N6 #7 H9 56 8 23 0 109.579 4.487 0.027 0.090 0.300
H9 N6 #7 N5 23 8 56 0 109.579 4.487 0.008 0.009 0.100
N5 N6 #7 H10 56 8 23 0 109.693 4.601 0.027 0.092 0.300
H10 N6 #7 N5 23 8 56 0 109.693 4.601 0.008 0.009 0.100
H9 N6 #7 H10 23 8 23 0 106.945 0.947 0.008 0.004 0.190
H10 N6 #7 H9 23 8 23 0 106.945 0.947 0.008 0.003 0.190
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5778
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 N3 N5 #6 56 57 56 56 -0.859 0.003 0.158
N1 C1 N5 N3 #4 56 57 56 56 0.859 0.003 0.158
N3 C1 N5 N1 #2 56 57 56 56 -0.859 0.003 0.158
C1 N1 N2 H2 #8 57 56 8 36 13.416 0.079 0.020
C1 N1 H2 N2 #3 57 56 36 8 -13.287 0.077 0.020
N2 N1 H2 C1 #1 8 56 36 57 13.274 0.077 0.020
N1 N2 H3 H4 #10 56 8 23 23 -56.995 0.000 0.000
N1 N2 H4 H3 #9 56 8 23 23 56.931 0.000 0.000
H3 N2 H4 N1 #2 23 8 23 56 -55.631 0.000 0.000
C1 N3 N4 H5 #11 57 56 8 36 13.414 0.079 0.020
C1 N3 H5 N4 #5 57 56 36 8 -13.285 0.077 0.020
N4 N3 H5 C1 #1 8 56 36 57 13.270 0.077 0.020
N3 N4 H6 H7 #13 56 8 23 23 56.928 0.000 0.000
N3 N4 H7 H6 #12 56 8 23 23 -56.991 0.000 0.000
H6 N4 H7 N3 #4 23 8 23 56 55.628 0.000 0.000
C1 N5 N6 H8 #14 57 56 8 36 13.417 0.079 0.020
C1 N5 H8 N6 #7 57 56 36 8 -13.287 0.077 0.020
N6 N5 H8 C1 #1 8 56 36 57 13.274 0.077 0.020
N5 N6 H9 H10 #16 56 8 23 23 56.930 0.000 0.000
N5 N6 H10 H9 #15 56 8 23 23 -56.992 0.000 0.000
H9 N6 H10 N5 #6 23 8 23 56 55.627 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7083
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #2 N2 #3 H3 57 56 8 23 0 61.634 2.787 0.000 3.600 0.000
C1 N1 #2 N2 #3 H4 57 56 8 23 0 178.752 0.002 0.000 3.600 0.000
C1 N3 #4 N4 #5 H6 57 56 8 23 0 178.754 0.002 0.000 3.600 0.000
C1 N3 #4 N4 #5 H7 57 56 8 23 0 61.633 2.787 0.000 3.600 0.000
C1 N5 #6 N6 #7 H9 57 56 8 23 0 178.752 0.002 0.000 3.600 0.000
C1 N5 #6 N6 #7 H10 57 56 8 23 0 61.633 2.787 0.000 3.600 0.000
N1 C1 #1 N3 #4 N4 56 57 56 8 0 -179.042 0.002 0.000 6.000 0.000
N1 C1 #1 N3 #4 H5 56 57 56 36 0 16.358 0.460 0.000 4.688 0.107
N1 C1 #1 N5 #6 N6 56 57 56 8 0 1.948 0.007 0.000 6.000 0.000
N1 C1 #1 N5 #6 H8 56 57 56 36 0 -162.649 0.438 0.000 4.688 0.107
N2 N1 #2 C1 #1 N3 8 56 57 56 0 1.949 0.007 0.000 6.000 0.000
N2 N1 #2 C1 #1 N5 8 56 57 56 0 -179.042 0.002 0.000 6.000 0.000
N3 C1 #1 N1 #2 H2 56 57 56 36 0 -162.650 0.438 0.000 4.688 0.107
N3 C1 #1 N5 #6 N6 56 57 56 8 0 -179.043 0.002 0.000 6.000 0.000
N3 C1 #1 N5 #6 H8 56 57 56 36 0 16.360 0.460 0.000 4.688 0.107
N4 N3 #4 C1 #1 N5 8 56 57 56 0 1.950 0.007 0.000 6.000 0.000
N5 C1 #1 N1 #2 H2 56 57 56 36 0 16.359 0.460 0.000 4.688 0.107
N5 C1 #1 N3 #4 H5 56 57 56 36 0 -162.650 0.437 0.000 4.688 0.107
H2 N1 #2 N2 #3 H3 36 56 8 23 0 -133.752 1.878 0.000 3.600 0.000
H2 N1 #2 N2 #3 H4 36 56 8 23 0 -16.634 0.295 0.000 3.600 0.000
H5 N3 #4 N4 #5 H6 36 56 8 23 0 -16.628 0.295 0.000 3.600 0.000
H5 N3 #4 N4 #5 H7 36 56 8 23 0 -133.750 1.879 0.000 3.600 0.000
H8 N5 #6 N6 #7 H9 36 56 8 23 0 -16.635 0.295 0.000 3.600 0.000
H8 N5 #6 N6 #7 H10 36 56 8 23 0 -133.754 1.878 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 17.6069
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
163.083 5.752 13.705 -7.952 139.724 17.607
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 N2 #3 2.768 1.946 3.162 -1.216 33.180 3.872 0.069
N4 #5 N1 #2 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069
N4 #5 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
N5 #6 N2 #3 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069
N5 #6 N4 #5 2.768 1.946 3.161 -1.215 33.179 3.872 0.069
N6 #7 N1 #2 2.768 1.946 3.161 -1.215 33.180 3.872 0.069
N6 #7 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
N6 #7 N3 #4 3.666 -0.060 0.139 -0.198 25.162 3.872 0.069
N6 #7 N4 #5 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
H2 #8 N3 #4 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036
H2 #8 N5 #6 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036
H2 #8 N6 #7 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H3 #9 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H3 #9 N3 #4 2.750 0.017 0.190 -0.173 -29.956 3.146 0.036
H4 #10 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H4 #10 H2 #8 2.256 0.020 0.132 -0.113 17.500 2.614 0.022
H5 #11 N1 #2 2.597 0.118 0.369 -0.251 -29.714 3.146 0.036
H5 #11 N2 #3 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H5 #11 N5 #6 3.288 -0.034 0.020 -0.054 -23.560 3.146 0.036
H5 #11 H3 #9 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
H6 #12 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H6 #12 H5 #11 2.255 0.020 0.132 -0.113 17.500 2.614 0.022
H7 #13 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H7 #13 N5 #6 2.750 0.017 0.190 -0.173 -29.955 3.146 0.036
H8 #14 N1 #2 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036
H8 #14 N3 #4 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036
H8 #14 N4 #5 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H8 #14 H7 #13 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
H9 #15 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H9 #15 H8 #14 2.256 0.020 0.132 -0.113 17.500 2.614 0.022
H10 #16 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H10 #16 N1 #2 2.750 0.017 0.190 -0.173 -29.956 3.146 0.036
H10 #16 H2 #8 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIXJEZ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 63
C5 #5 64 C6 #6 37 N6 #7 40 N7 #8 66
C8 #9 63 N9 #10 39 C10 #11 1 C11 #12 1
H2 #13 5 H3 #14 36 H8 #15 5 H9 #16 23
H101 #17 5 H102 #18 5 H103 #19 5 H111 #20 5
H112 #21 5 H113 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 C5A
C5 #5 C5B C6 #6 CB N6 #7 NC=N N7 #8 N5B
C8 #9 C5A N9 #10 NPYL C10 #11 CR C11 #12 CR
H2 #13 HC H3 #14 HPD+ H8 #15 HC H9 #16 HPYL
H101 #17 HC H102 #18 HC H103 #19 HC H111 #20 HC
H112 #21 HC H113 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.126 C4 #4 0.156
C5 #5 0.227 C6 #6 0.410 N6 #7 -0.838 N7 #8 -0.565
C8 #9 0.037 N9 #10 0.033 C10 #11 0.369 C11 #12 0.369
H2 #13 0.150 H3 #14 0.457 H8 #15 0.150 H9 #16 0.270
H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000
H112 #21 0.000 H113 #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.000
C8 #9 0.000 N9 #10 0.000 C10 #11 0.000 C11 #12 0.000
H2 #13 0.000 H3 #14 0.000 H8 #15 0.000 H9 #16 0.000
H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000
H112 #21 0.000 H113 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.43315
Bond Stretching 1.92913
Angle Bending 8.27576
Out-of-Plane Bending -0.26722
Stretch-Bend -0.21099
Bond Torsion
Rotatable Bonds 1.93397
Ring Bonds 0.04728
Total Torsion 1.98125
Nonbonded
vdW Repulsion 39.82637
vdW Attraction -19.88375
Net vdW 19.94262
Electrostatic -6.21740
RMS gradient = 1.70E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 38 37 0 1.345 1.333 0.012 0.056 5.737
N1 #1 C6 #6 38 37 0 1.376 1.333 0.043 0.691 5.737
C2 #2 N3 #3 37 58 0 1.329 1.326 0.003 0.006 7.432
C2 #2 H2 #13 37 5 0 1.086 1.084 0.002 0.002 5.306
N3 #3 C4 #4 58 63 0 1.351 1.346 0.005 0.011 6.794
N3 #3 H3 #14 58 36 0 1.015 1.019 -0.004 0.006 6.610
C4 #4 C5 #5 63 64 0 1.386 1.377 0.009 0.037 7.118
C4 #4 N9 #10 63 39 0 1.368 1.364 0.004 0.006 6.301
C5 #5 C6 #6 64 37 0 1.426 1.379 0.047 0.898 6.161
C5 #5 N7 #8 64 66 0 1.380 1.369 0.011 0.038 4.456
C6 #6 N6 #7 37 40 0 1.392 1.398 -0.006 0.018 6.168
N6 #7 C10 #11 40 1 0 1.459 1.446 0.013 0.058 4.922
N6 #7 C11 #12 40 1 0 1.460 1.446 0.014 0.066 4.922
N7 #8 C8 #9 66 63 0 1.314 1.313 0.001 0.000 8.326
C8 #9 N9 #10 63 39 0 1.369 1.364 0.005 0.012 6.301
C8 #9 H8 #15 63 5 0 1.085 1.080 0.005 0.009 5.531
N9 #10 H9 #16 39 23 0 1.012 1.012 0.000 0.000 7.112
C10 #11 H101 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H102 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H103 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #12 H111 #20 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #12 H112 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #12 H113 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.9291
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 120.772 115.406 5.366 0.659 1.085
N1 C2 #2 N3 38 37 58 0 125.426 128.362 -2.936 0.189 0.979
N1 C2 #2 H2 38 37 5 0 117.163 115.588 1.575 0.037 0.693
N3 C2 #2 H2 58 37 5 0 117.411 113.316 4.095 0.250 0.699
C2 N3 #3 C4 37 58 63 0 115.390 116.989 -1.599 0.062 1.087
C2 N3 #3 H3 37 58 36 0 121.195 118.713 2.482 0.086 0.650
C4 N3 #3 H3 63 58 36 0 123.414 118.000 5.414 0.402 0.650
N3 C4 #4 C5 58 63 64 0 123.882 122.522 1.360 0.039 0.965
N3 C4 #4 N9 58 63 39 0 129.584 123.231 6.353 0.881 1.042
C5 C4 #4 N9 64 63 39 0 106.534 107.255 -0.721 0.009 0.813
C4 C5 #5 C6 63 64 37 0 118.440 117.966 0.474 0.004 0.906
C4 C5 #5 N7 63 64 66 0 108.750 111.621 -2.871 0.191 1.038
C6 C5 #5 N7 37 64 66 0 132.810 130.337 2.473 0.111 0.845
N1 C6 #6 C5 38 37 64 0 116.086 116.605 -0.519 0.006 1.070
N1 C6 #6 N6 38 37 40 0 118.453 123.755 -5.302 0.654 1.024
C5 C6 #6 N6 64 37 40 0 125.436 123.541 1.895 0.072 0.931
C6 N6 #7 C10 37 40 1 0 116.455 107.349 9.106 1.421 0.835
C6 N6 #7 C11 37 40 1 0 118.499 107.349 11.150 2.098 0.835
C10 N6 #7 C11 1 40 1 0 116.559 113.703 2.856 0.187 1.064
C5 N7 #8 C8 64 66 63 0 106.397 103.779 2.618 0.178 1.206
N7 C8 #9 N9 66 63 39 0 111.540 110.865 0.675 0.010 1.012
N7 C8 #9 H8 66 63 5 0 125.717 125.134 0.583 0.005 0.643
N9 C8 #9 H8 39 63 5 0 122.743 121.127 1.616 0.035 0.617
C4 N9 #10 C8 63 39 63 0 106.778 109.599 -2.821 0.205 1.152
C4 N9 #10 H9 63 39 23 0 128.553 127.770 0.783 0.007 0.551
C8 N9 #10 H9 63 39 23 0 124.669 127.770 -3.101 0.119 0.551
N6 C10 #11 H101 40 1 5 0 110.923 109.870 1.053 0.017 0.719
N6 C10 #11 H102 40 1 5 0 110.769 109.870 0.899 0.013 0.719
N6 C10 #11 H103 40 1 5 0 111.581 109.870 1.711 0.046 0.719
H101 C10 #11 H102 5 1 5 0 107.909 108.836 -0.927 0.010 0.516
H101 C10 #11 H103 5 1 5 0 109.172 108.836 0.336 0.001 0.516
H102 C10 #11 H103 5 1 5 0 106.313 108.836 -2.523 0.073 0.516
N6 C11 #12 H111 40 1 5 0 111.305 109.870 1.435 0.032 0.719
N6 C11 #12 H112 40 1 5 0 111.147 109.870 1.277 0.025 0.719
N6 C11 #12 H113 40 1 5 0 110.779 109.870 0.909 0.013 0.719
H111 C11 #12 H112 5 1 5 0 109.912 108.836 1.076 0.013 0.516
H111 C11 #12 H113 5 1 5 0 107.509 108.836 -1.327 0.020 0.516
H112 C11 #12 H113 5 1 5 0 105.993 108.836 -2.843 0.093 0.516
TOTAL ANGLE STRAIN ENERGY = 8.2758
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 120.772 5.366 0.012 -0.055 -0.342
C6 N1 #1 C2 37 38 37 0 120.772 5.366 0.043 -0.197 -0.342
N1 C2 #2 N3 38 37 58 0 125.426 -2.936 0.012 -0.026 0.300
N3 C2 #2 N1 58 37 38 0 125.426 -2.936 0.003 -0.007 0.300
N1 C2 #2 H2 38 37 5 0 117.163 1.575 0.012 0.018 0.389
H2 C2 #2 N1 5 37 38 0 117.163 1.575 0.002 0.002 0.267
N3 C2 #2 H2 58 37 5 0 117.411 4.095 0.003 0.010 0.300
H2 C2 #2 N3 5 37 58 0 117.411 4.095 0.002 0.002 0.100
C2 N3 #3 C4 37 58 63 0 115.390 -1.599 0.003 -0.004 0.300
C4 N3 #3 C2 63 58 37 0 115.390 -1.599 0.005 -0.006 0.300
C2 N3 #3 H3 37 58 36 0 121.195 2.482 0.003 0.006 0.300
H3 N3 #3 C2 36 58 37 0 121.195 2.482 -0.004 -0.002 0.100
C4 N3 #3 H3 63 58 36 0 123.414 5.414 0.005 0.020 0.300
H3 N3 #3 C4 36 58 63 0 123.414 5.414 -0.004 -0.005 0.100
N3 C4 #4 C5 58 63 64 0 123.882 1.360 0.005 0.005 0.300
C5 C4 #4 N3 64 63 58 0 123.882 1.360 0.009 0.009 0.300
N3 C4 #4 N9 58 63 39 0 129.584 6.353 0.005 0.023 0.300
N9 C4 #4 N3 39 63 58 0 129.584 6.353 0.004 0.018 0.300
C5 C4 #4 N9 64 63 39 0 106.534 -0.721 0.009 -0.006 0.409
N9 C4 #4 C5 39 63 64 0 106.534 -0.721 0.004 -0.003 0.422
C4 C5 #5 C6 63 64 37 0 118.440 0.474 0.009 0.003 0.299
C6 C5 #5 C4 37 64 63 0 118.440 0.474 0.047 0.003 0.059
C4 C5 #5 N7 63 64 66 0 108.750 -2.871 0.009 -0.011 0.171
N7 C5 #5 C4 66 64 63 0 108.750 -2.871 0.011 -0.006 0.078
C6 C5 #5 N7 37 64 66 0 132.810 2.473 0.047 0.088 0.300
N7 C5 #5 C6 66 64 37 0 132.810 2.473 0.011 0.020 0.300
N1 C6 #6 C5 38 37 64 0 116.086 -0.519 0.043 -0.017 0.300
C5 C6 #6 N1 64 37 38 0 116.086 -0.519 0.047 -0.018 0.300
N1 C6 #6 N6 38 37 40 0 118.453 -5.302 0.043 -0.171 0.300
N6 C6 #6 N1 40 37 38 0 118.453 -5.302 -0.006 0.025 0.300
C5 C6 #6 N6 64 37 40 0 125.436 1.895 0.047 0.067 0.300
N6 C6 #6 C5 40 37 64 0 125.436 1.895 -0.006 -0.009 0.300
C6 N6 #7 C10 37 40 1 0 116.455 9.106 -0.006 -0.086 0.590
C10 N6 #7 C6 1 40 37 0 116.455 9.106 0.013 0.045 0.153
C6 N6 #7 C11 37 40 1 0 118.499 11.150 -0.006 -0.105 0.590
C11 N6 #7 C6 1 40 37 0 118.499 11.150 0.014 0.059 0.153
C10 N6 #7 C11 1 40 1 0 116.559 2.856 0.013 0.028 0.300
C11 N6 #7 C10 1 40 1 0 116.559 2.856 0.014 0.030 0.300
C5 N7 #8 C8 64 66 63 0 106.397 2.618 0.011 -0.012 -0.173
C8 N7 #8 C5 63 66 64 0 106.397 2.618 0.001 0.001 0.213
N7 C8 #9 N9 66 63 39 0 111.540 0.675 0.001 0.001 0.525
N9 C8 #9 N7 39 63 66 0 111.540 0.675 0.005 0.004 0.436
N7 C8 #9 H8 66 63 5 0 125.717 0.583 0.001 0.001 0.464
H8 C8 #9 N7 5 63 66 0 125.717 0.583 0.005 0.001 0.110
N9 C8 #9 H8 39 63 5 0 122.743 1.616 0.005 0.014 0.654
H8 C8 #9 N9 5 63 39 0 122.743 1.616 0.005 0.000 0.009
C4 N9 #10 C8 63 39 63 0 106.778 -2.821 0.004 -0.012 0.469
C8 N9 #10 C4 63 39 63 0 106.778 -2.821 0.005 -0.017 0.469
C4 N9 #10 H9 63 39 23 0 128.553 0.783 0.004 0.003 0.422
H9 N9 #10 C4 23 39 63 0 128.553 0.783 0.000 0.000 -0.131
C8 N9 #10 H9 63 39 23 0 124.669 -3.101 0.005 -0.017 0.422
H9 N9 #10 C8 23 39 63 0 124.669 -3.101 0.000 0.000 -0.131
N6 C10 #11 H101 40 1 5 0 110.923 1.053 0.013 0.012 0.335
H101 C10 #11 N6 5 1 40 0 110.923 1.053 0.003 0.000 0.023
N6 C10 #11 H102 40 1 5 0 110.769 0.899 0.013 0.010 0.335
H102 C10 #11 N6 5 1 40 0 110.769 0.899 0.003 0.000 0.023
N6 C10 #11 H103 40 1 5 0 111.581 1.711 0.013 0.019 0.335
H103 C10 #11 N6 5 1 40 0 111.581 1.711 0.003 0.000 0.023
H101 C10 #11 H102 5 1 5 0 107.909 -0.927 0.003 -0.001 0.115
H102 C10 #11 H101 5 1 5 0 107.909 -0.927 0.003 -0.001 0.115
H101 C10 #11 H103 5 1 5 0 109.172 0.336 0.003 0.000 0.115
H103 C10 #11 H101 5 1 5 0 109.172 0.336 0.003 0.000 0.115
H102 C10 #11 H103 5 1 5 0 106.313 -2.523 0.003 -0.002 0.115
H103 C10 #11 H102 5 1 5 0 106.313 -2.523 0.003 -0.002 0.115
N6 C11 #12 H111 40 1 5 0 111.305 1.435 0.014 0.017 0.335
H111 C11 #12 N6 5 1 40 0 111.305 1.435 0.003 0.000 0.023
N6 C11 #12 H112 40 1 5 0 111.147 1.277 0.014 0.015 0.335
H112 C11 #12 N6 5 1 40 0 111.147 1.277 0.002 0.000 0.023
N6 C11 #12 H113 40 1 5 0 110.779 0.909 0.014 0.011 0.335
H113 C11 #12 N6 5 1 40 0 110.779 0.909 0.003 0.000 0.023
H111 C11 #12 H112 5 1 5 0 109.912 1.076 0.003 0.001 0.115
H112 C11 #12 H111 5 1 5 0 109.912 1.076 0.002 0.001 0.115
H111 C11 #12 H113 5 1 5 0 107.509 -1.327 0.003 -0.001 0.115
H113 C11 #12 H111 5 1 5 0 107.509 -1.327 0.003 -0.001 0.115
H112 C11 #12 H113 5 1 5 0 105.993 -2.843 0.002 -0.001 0.115
H113 C11 #12 H112 5 1 5 0 105.993 -2.843 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2110
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 N3 H2 #13 38 37 58 5 -0.078 0.000 0.035
N1 C2 H2 N3 #3 38 37 5 58 0.072 0.000 0.035
N3 C2 H2 N1 #1 58 37 5 38 -0.072 0.000 0.035
C2 N3 C4 H3 #14 37 58 63 36 0.000 0.000 0.025
C2 N3 H3 C4 #4 37 58 36 63 0.000 0.000 0.025
C4 N3 H3 C2 #2 63 58 36 37 0.000 0.000 0.025
N3 C4 C5 N9 #10 58 63 64 39 -0.165 0.000 0.050
N3 C4 N9 C5 #5 58 63 39 64 0.178 0.000 0.050
C5 C4 N9 N3 #3 64 63 39 58 -0.143 0.000 0.050
C4 C5 C6 N7 #8 63 64 37 66 0.084 0.000 0.040
C4 C5 N7 C6 #6 63 64 66 37 -0.078 0.000 0.040
C6 C5 N7 C4 #4 37 64 66 63 0.101 0.000 0.040
N1 C6 C5 N6 #7 38 37 64 40 1.528 0.002 0.035
N1 C6 N6 C5 #5 38 37 40 64 -1.560 0.002 0.035
C5 C6 N6 N1 #1 64 37 40 38 1.684 0.002 0.035
C6 N6 C10 C11 #12 37 40 1 1 28.616 -0.090 -0.005
C6 N6 C11 C10 #11 37 40 1 1 -29.203 -0.093 -0.005
C10 N6 C11 C6 #6 1 40 1 37 28.645 -0.090 -0.005
N7 C8 N9 H8 #15 66 63 39 5 0.000 0.000 0.068
N7 C8 H8 N9 #10 66 63 5 39 0.000 0.000 0.068
N9 C8 H8 N7 #8 39 63 5 66 0.000 0.000 0.068
C4 N9 C8 H9 #16 63 39 63 23 0.000 0.000 -0.014
C4 N9 H9 C8 #9 63 39 23 63 0.061 0.000 -0.014
C8 N9 H9 C4 #4 63 39 23 63 -0.058 0.000 -0.014
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2672
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 38 37 58 63 0 -0.154 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 H3 38 37 58 36 0 179.806 0.000 0.000 6.000 0.000
N1 C6 #6 C5 #5 C4 38 37 64 63 0 -0.621 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 N7 38 37 64 66 0 179.264 0.001 0.000 7.000 0.000
N1 C6 #6 N6 #7 C10 38 37 40 1 0 -19.469 0.444 0.000 4.000 0.000
N1 C6 #6 N6 #7 C11 38 37 40 1 0 -166.446 0.220 0.000 4.000 0.000
C2 N1 #1 C6 #6 C5 37 38 37 64 0 0.780 0.001 0.000 7.000 0.000
C2 N1 #1 C6 #6 N6 37 38 37 40 0 -177.483 0.014 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 37 58 63 64 0 0.307 0.000 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 37 58 63 39 0 -179.908 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 C6 58 37 38 37 0 -0.413 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 C6 58 63 64 37 0 0.087 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 58 63 64 66 0 -179.824 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #10 C8 58 63 39 63 0 179.959 0.000 0.000 4.000 0.000
N3 C4 #4 N9 #10 H9 58 63 39 23 0 -0.105 0.000 0.000 4.000 0.000
C4 N3 #3 C2 #2 H2 63 58 37 5 0 179.935 0.000 0.000 6.000 0.000
C4 C5 #5 C6 #6 N6 63 64 37 40 0 177.504 0.013 0.000 7.000 0.000
C4 C5 #5 N7 #8 C8 63 64 66 63 0 -0.335 0.000 0.000 7.000 0.000
C4 N9 #10 C8 #9 N7 63 39 63 66 0 0.022 0.000 0.000 4.000 0.000
C4 N9 #10 C8 #9 H8 63 39 63 5 0 179.994 0.000 0.000 4.000 0.000
C5 C4 #4 N3 #3 H3 64 63 58 36 0 -179.652 0.000 0.000 6.000 0.000
C5 C4 #4 N9 #10 C8 64 63 39 63 0 -0.227 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 H9 64 63 39 23 0 179.710 0.000 0.000 4.000 0.000
C5 C6 #6 N6 #7 C10 64 37 40 1 0 162.446 0.364 0.000 4.000 0.000
C5 C6 #6 N6 #7 C11 64 37 40 1 0 15.469 0.285 0.000 4.000 0.000
C5 N7 #8 C8 #9 N9 64 66 63 39 0 0.193 0.000 0.000 7.000 0.000
C5 N7 #8 C8 #9 H8 64 66 63 5 0 -179.778 0.000 0.000 7.000 0.000
C6 N1 #1 C2 #2 H2 37 38 37 5 0 179.499 0.001 0.000 7.000 0.000
C6 C5 #5 C4 #4 N9 37 64 63 39 0 -179.740 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #8 C8 37 64 66 63 0 179.772 0.000 0.000 7.000 0.000
C6 N6 #7 C10 #11 H101 37 40 1 5 0 -65.584 0.007 0.000 0.000 0.329
C6 N6 #7 C10 #11 H102 37 40 1 5 0 174.608 0.007 0.000 0.000 0.329
C6 N6 #7 C10 #11 H103 37 40 1 5 0 56.375 0.003 0.000 0.000 0.329
C6 N6 #7 C11 #12 H111 37 40 1 5 0 58.633 0.000 0.000 0.000 0.329
C6 N6 #7 C11 #12 H112 37 40 1 5 0 -64.241 0.004 0.000 0.000 0.329
C6 N6 #7 C11 #12 H113 37 40 1 5 0 178.195 0.001 0.000 0.000 0.329
N6 C6 #6 C5 #5 N7 40 37 64 66 0 -2.611 0.015 0.000 7.000 0.000
N7 C5 #5 C4 #4 N9 66 64 63 39 0 0.349 0.000 0.000 7.000 0.000
N7 C8 #9 N9 #10 H9 66 63 39 23 0 -179.918 0.000 0.000 4.000 0.000
N9 C4 #4 N3 #3 H3 39 63 58 36 0 0.133 0.000 0.000 6.000 0.000
C10 N6 #7 C11 #12 H111 1 40 1 5 0 -88.310 0.114 0.000 0.000 0.250
C10 N6 #7 C11 #12 H112 1 40 1 5 0 148.816 0.133 0.000 0.000 0.250
C10 N6 #7 C11 #12 H113 1 40 1 5 0 31.252 0.117 0.000 0.000 0.250
C11 N6 #7 C10 #11 H101 1 40 1 5 0 82.042 0.074 0.000 0.000 0.250
C11 N6 #7 C10 #11 H102 1 40 1 5 0 -37.766 0.076 0.000 0.000 0.250
C11 N6 #7 C10 #11 H103 1 40 1 5 0 -155.999 0.086 0.000 0.000 0.250
H2 C2 #2 N3 #3 H3 5 37 58 36 0 -0.105 0.000 0.000 6.000 0.000
H8 C8 #9 N9 #10 H9 5 63 39 23 0 0.055 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.9813
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
15.659 19.943 39.826 -19.884 -6.217 1.934
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.691 3.444 5.114 -1.670 -8.811 3.995 0.065
C5 #5 C2 #2 2.694 5.587 7.924 -2.337 10.744 4.193 0.068
C6 #6 N3 #3 2.821 1.954 3.132 -1.178 -4.481 3.975 0.064
N6 #7 C2 #2 3.618 -0.005 0.280 -0.285 -29.649 4.055 0.068
N6 #7 N3 #3 4.209 -0.053 0.018 -0.072 8.234 3.791 0.071
N6 #7 C4 #4 3.728 -0.040 0.195 -0.235 -8.642 4.055 0.068
N7 #8 N1 #1 3.724 -0.071 0.062 -0.133 23.130 3.680 0.072
N7 #8 C2 #2 4.046 -0.061 0.047 -0.108 -23.876 3.955 0.063
N7 #8 N3 #3 3.545 -0.070 0.105 -0.175 4.935 3.650 0.072
N7 #8 N6 #7 3.173 0.141 0.570 -0.429 36.609 3.767 0.070
C8 #9 N1 #1 4.467 -0.048 0.015 -0.063 -1.664 3.995 0.065
C8 #9 C2 #2 4.406 -0.062 0.036 -0.098 1.417 4.193 0.068
C8 #9 N3 #3 3.524 0.005 0.287 -0.282 -0.321 3.975 0.064
C8 #9 C6 #6 3.566 0.104 0.493 -0.389 1.031 4.193 0.068
C8 #9 N6 #7 4.404 -0.056 0.023 -0.079 -2.281 4.055 0.068
N9 #10 N1 #1 4.040 -0.066 0.040 -0.106 -1.671 3.869 0.071
N9 #10 C2 #2 3.589 0.027 0.352 -0.325 1.184 4.095 0.069
N9 #10 C6 #6 3.550 0.051 0.401 -0.349 0.942 4.095 0.069
C10 #11 N1 #1 2.732 2.052 3.300 -1.248 -20.486 3.843 0.069
C10 #11 C2 #2 4.069 -0.067 0.068 -0.134 15.503 4.075 0.067
C10 #11 C5 #5 3.765 -0.043 0.179 -0.223 5.474 4.075 0.067
C11 #12 N1 #1 3.695 -0.065 0.113 -0.178 -15.219 3.843 0.069
C11 #12 C4 #4 4.314 -0.060 0.032 -0.092 4.392 4.075 0.067
C11 #12 C5 #5 2.936 1.702 2.809 -1.108 6.994 4.075 0.067
C11 #12 N7 #8 2.942 0.660 1.361 -0.701 -23.154 3.795 0.067
C11 #12 C8 #9 4.253 -0.062 0.038 -0.101 1.040 4.075 0.067
H2 #13 C4 #4 3.252 0.029 0.163 -0.134 1.770 3.793 0.025
H2 #13 C5 #5 3.780 -0.025 0.026 -0.050 2.955 3.793 0.025
H2 #13 C6 #6 3.330 0.008 0.123 -0.115 4.531 3.793 0.025
H3 #14 C5 #5 3.345 -0.031 0.039 -0.070 7.617 3.403 0.031
H3 #14 N9 #10 2.789 0.062 0.264 -0.203 1.331 3.299 0.034
H3 #14 H2 #13 2.357 0.040 0.167 -0.127 7.092 2.792 0.021
H8 #15 C4 #4 3.235 0.035 0.173 -0.139 1.779 3.793 0.025
H8 #15 C5 #5 3.212 0.043 0.187 -0.145 2.602 3.793 0.025
H9 #16 N3 #3 2.870 -0.017 0.114 -0.131 -2.902 3.146 0.036
H9 #16 C5 #5 3.196 -0.025 0.069 -0.094 4.706 3.403 0.031
H9 #16 H8 #15 2.533 -0.008 0.071 -0.080 3.906 2.792 0.021
H101 #17 N1 #1 2.914 0.060 0.251 -0.191 0.000 3.450 0.032
H101 #17 C5 #5 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025
H101 #17 C6 #6 2.765 0.546 0.925 -0.379 0.000 3.793 0.025
H101 #17 C11 #12 2.941 0.113 0.321 -0.209 0.000 3.599 0.028
H102 #18 C6 #6 3.351 0.004 0.114 -0.110 0.000 3.793 0.025
H102 #18 C11 #12 2.625 0.621 1.053 -0.432 0.000 3.599 0.028
H103 #19 N1 #1 2.535 0.644 1.113 -0.469 0.000 3.450 0.032
H103 #19 C2 #2 3.807 -0.025 0.023 -0.048 0.000 3.793 0.025
H103 #19 C6 #6 2.710 0.692 1.123 -0.431 0.000 3.793 0.025
H103 #19 C11 #12 3.391 -0.023 0.059 -0.083 0.000 3.599 0.028
H111 #20 C5 #5 2.990 0.186 0.416 -0.230 0.000 3.793 0.025
H111 #20 C6 #6 2.756 0.568 0.955 -0.387 0.000 3.793 0.025
H111 #20 N7 #8 2.846 0.062 0.263 -0.201 0.000 3.368 0.034
H111 #20 C8 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H111 #20 C10 #11 2.995 0.077 0.262 -0.185 0.000 3.599 0.028
H111 #20 H101 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H112 #21 C5 #5 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H112 #21 C6 #6 2.792 0.485 0.842 -0.357 0.000 3.793 0.025
H112 #21 N7 #8 2.521 0.535 0.972 -0.437 0.000 3.368 0.034
H112 #21 C8 #9 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025
H112 #21 C10 #11 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H113 #22 C5 #5 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H113 #22 C6 #6 3.371 0.000 0.106 -0.106 0.000 3.793 0.025
H113 #22 C10 #11 2.593 0.719 1.187 -0.468 0.000 3.599 0.028
H113 #22 H101 #17 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022
H113 #22 H102 #18 2.260 0.276 0.529 -0.253 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIYDIY
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 1
C9 #9 3 O10 #10 7 O11 #11 6 C21 #12 3
O21 #13 7 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5 H81 #18 5 H82 #19 5 H21 #20 5
H11 #21 24
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 CR
C9 #9 COO O10 #10 O=CO O11 #11 OC=O C21 #12 C=OR
O21 #13 O=CR H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC H81 #18 HC H82 #19 HC H21 #20 HC
H11 #21 HOCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.083 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 O7 #7 -0.363 C8 #8 0.341
C9 #9 0.659 O10 #10 -0.570 O11 #11 -0.650 C21 #12 0.424
O21 #13 -0.570 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H21 #20 0.060
H11 #21 0.500
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000
C9 #9 0.000 O10 #10 0.000 O11 #11 0.000 C21 #12 0.000
O21 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H21 #20 0.000
H11 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.18619
Bond Stretching 1.85971
Angle Bending 9.77599
Out-of-Plane Bending 0.00000
Stretch-Bend 0.31486
Bond Torsion
Rotatable Bonds -1.04448
Ring Bonds 0.00000
Total Torsion -1.04448
Nonbonded
vdW Repulsion 43.03565
vdW Attraction -20.06461
Net vdW 22.97104
Electrostatic 8.30907
RMS gradient = 2.69E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.405 1.374 0.031 0.359 5.573
C1 #1 C6 #6 37 37 0 1.400 1.374 0.026 0.256 5.573
C1 #1 O7 #7 37 6 0 1.369 1.376 -0.007 0.022 5.614
C2 #2 C3 #3 37 37 0 1.402 1.374 0.028 0.292 5.573
C2 #2 C21 #12 37 3 1 1.480 1.457 0.023 0.170 4.488
C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.135 5.573
C3 #3 H3 #14 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #4 C5 #5 37 37 0 1.392 1.374 0.018 0.132 5.573
C4 #4 H4 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.399 1.374 0.025 0.248 5.573
C5 #5 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #6 H6 #17 37 5 0 1.085 1.084 0.001 0.001 5.306
O7 #7 C8 #8 6 1 0 1.424 1.418 0.006 0.012 5.047
C8 #8 C9 #9 1 3 0 1.517 1.492 0.025 0.179 4.190
C8 #8 H81 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #8 H82 #19 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 O10 #10 3 7 0 1.220 1.222 -0.002 0.005 12.950
C9 #9 O11 #11 3 6 0 1.351 1.355 -0.004 0.005 5.801
O11 #11 H11 #21 6 24 0 0.982 0.981 0.001 0.000 7.403
C21 #12 O21 #13 3 7 0 1.227 1.222 0.005 0.022 12.950
C21 #12 H21 #20 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 1.8597
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.642 119.977 -1.335 0.026 0.669
C2 C1 #1 O7 37 37 6 0 116.848 116.495 0.353 0.003 0.968
C6 C1 #1 O7 37 37 6 0 124.510 116.495 8.015 1.287 0.968
C1 C2 #2 C3 37 37 37 0 120.670 119.977 0.693 0.007 0.669
C1 C2 #2 C21 37 37 3 1 120.711 114.475 6.236 0.651 0.798
C3 C2 #2 C21 37 37 3 1 118.620 114.475 4.145 0.292 0.798
C2 C3 #3 C4 37 37 37 0 120.036 119.977 0.059 0.000 0.669
C2 C3 #3 H3 37 37 5 0 120.255 120.571 -0.316 0.001 0.563
C4 C3 #3 H3 37 37 5 0 119.709 120.571 -0.862 0.009 0.563
C3 C4 #4 C5 37 37 37 0 119.716 119.977 -0.261 0.001 0.669
C3 C4 #4 H4 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C5 C4 #4 H4 37 37 5 0 120.278 120.571 -0.293 0.001 0.563
C4 C5 #5 C6 37 37 37 0 120.397 119.977 0.420 0.003 0.669
C4 C5 #5 H5 37 37 5 0 119.727 120.571 -0.844 0.009 0.563
C6 C5 #5 H5 37 37 5 0 119.876 120.571 -0.695 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.539 119.977 0.562 0.005 0.669
C1 C6 #6 H6 37 37 5 0 122.099 120.571 1.528 0.029 0.563
C5 C6 #6 H6 37 37 5 0 117.361 120.571 -3.210 0.130 0.563
C1 O7 #7 C8 37 6 1 0 117.950 102.846 15.104 4.809 1.075
O7 C8 #8 C9 6 1 3 0 109.747 104.112 5.635 0.353 0.528
O7 C8 #8 H81 6 1 5 0 110.071 108.577 1.494 0.038 0.781
O7 C8 #8 H82 6 1 5 0 110.072 108.577 1.495 0.038 0.781
C9 C8 #8 H81 3 1 5 0 107.539 108.385 -0.846 0.010 0.650
C9 C8 #8 H82 3 1 5 0 107.539 108.385 -0.846 0.010 0.650
H81 C8 #8 H82 5 1 5 0 111.793 108.836 2.957 0.097 0.516
C8 C9 #9 O10 1 3 7 0 127.938 124.410 3.528 0.250 0.938
C8 C9 #9 O11 1 3 6 0 112.023 109.716 2.307 0.120 1.043
O10 C9 #9 O11 7 3 6 0 120.039 124.425 -4.386 0.502 1.155
C9 O11 #11 H11 3 6 24 0 103.728 111.948 -8.220 0.913 0.583
C2 C21 #12 O21 37 3 7 1 121.789 119.968 1.821 0.053 0.734
C2 C21 #12 H21 37 3 5 1 117.450 116.400 1.050 0.014 0.564
O21 C21 #12 H21 7 3 5 0 120.761 123.439 -2.678 0.107 0.670
TOTAL ANGLE STRAIN ENERGY = 9.7760
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.642 -1.335 0.031 0.043 -0.411
C6 C1 #1 C2 37 37 37 0 118.642 -1.335 0.026 0.036 -0.411
C2 C1 #1 O7 37 37 6 0 116.848 0.353 0.031 0.009 0.339
O7 C1 #1 C2 6 37 37 0 116.848 0.353 -0.007 -0.005 0.830
C6 C1 #1 O7 37 37 6 0 124.510 8.015 0.026 0.177 0.339
O7 C1 #1 C6 6 37 37 0 124.510 8.015 -0.007 -0.122 0.830
C1 C2 #2 C3 37 37 37 0 120.670 0.693 0.031 -0.022 -0.411
C3 C2 #2 C1 37 37 37 0 120.670 0.693 0.028 -0.020 -0.411
C1 C2 #2 C21 37 37 3 1 120.711 6.236 0.031 0.105 0.217
C21 C2 #2 C1 3 37 37 1 120.711 6.236 0.023 0.066 0.179
C3 C2 #2 C21 37 37 3 1 118.620 4.145 0.028 0.063 0.217
C21 C2 #2 C3 3 37 37 1 118.620 4.145 0.023 0.044 0.179
C2 C3 #3 C4 37 37 37 0 120.036 0.059 0.028 -0.002 -0.411
C4 C3 #3 C2 37 37 37 0 120.036 0.059 0.019 -0.001 -0.411
C2 C3 #3 H3 37 37 5 0 120.255 -0.316 0.028 -0.006 0.250
H3 C3 #3 C2 5 37 37 0 120.255 -0.316 0.005 -0.001 0.279
C4 C3 #3 H3 37 37 5 0 119.709 -0.862 0.019 -0.010 0.250
H3 C3 #3 C4 5 37 37 0 119.709 -0.862 0.005 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 119.716 -0.261 0.019 0.005 -0.411
C5 C4 #4 C3 37 37 37 0 119.716 -0.261 0.018 0.005 -0.411
C3 C4 #4 H4 37 37 5 0 120.005 -0.566 0.019 -0.007 0.250
H4 C4 #4 C3 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C5 C4 #4 H4 37 37 5 0 120.278 -0.293 0.018 -0.003 0.250
H4 C4 #4 C5 5 37 37 0 120.278 -0.293 0.003 -0.001 0.279
C4 C5 #5 C6 37 37 37 0 120.397 0.420 0.018 -0.008 -0.411
C6 C5 #5 C4 37 37 37 0 120.397 0.420 0.025 -0.011 -0.411
C4 C5 #5 H5 37 37 5 0 119.727 -0.844 0.018 -0.010 0.250
H5 C5 #5 C4 5 37 37 0 119.727 -0.844 0.004 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 119.876 -0.695 0.025 -0.011 0.250
H5 C5 #5 C6 5 37 37 0 119.876 -0.695 0.004 -0.002 0.279
C1 C6 #6 C5 37 37 37 0 120.539 0.562 0.026 -0.015 -0.411
C5 C6 #6 C1 37 37 37 0 120.539 0.562 0.025 -0.015 -0.411
C1 C6 #6 H6 37 37 5 0 122.099 1.528 0.026 0.025 0.250
H6 C6 #6 C1 5 37 37 0 122.099 1.528 0.001 0.002 0.279
C5 C6 #6 H6 37 37 5 0 117.361 -3.210 0.025 -0.051 0.250
H6 C6 #6 C5 5 37 37 0 117.361 -3.210 0.001 -0.003 0.279
C1 O7 #7 C8 37 6 1 0 117.950 15.104 -0.007 -0.104 0.375
C8 O7 #7 C1 1 6 37 0 117.950 15.104 0.006 0.036 0.163
O7 C8 #8 C9 6 1 3 0 109.747 5.635 0.006 0.037 0.456
C9 C8 #8 O7 3 1 6 0 109.747 5.635 0.025 -0.013 -0.036
O7 C8 #8 H81 6 1 5 0 110.071 1.494 0.006 0.009 0.436
H81 C8 #8 O7 5 1 6 0 110.071 1.494 0.003 0.000 0.013
O7 C8 #8 H82 6 1 5 0 110.072 1.495 0.006 0.009 0.436
H82 C8 #8 O7 5 1 6 0 110.072 1.495 0.003 0.000 0.013
C9 C8 #8 H81 3 1 5 0 107.539 -0.846 0.025 -0.008 0.157
H81 C8 #8 C9 5 1 3 0 107.539 -0.846 0.003 -0.001 0.115
C9 C8 #8 H82 3 1 5 0 107.539 -0.846 0.025 -0.008 0.157
H82 C8 #8 C9 5 1 3 0 107.539 -0.846 0.003 -0.001 0.115
H81 C8 #8 H82 5 1 5 0 111.793 2.957 0.003 0.002 0.115
H82 C8 #8 H81 5 1 5 0 111.793 2.957 0.003 0.002 0.115
C8 C9 #9 O10 1 3 7 0 127.938 3.528 0.025 0.034 0.154
O10 C9 #9 C8 7 3 1 0 127.938 3.528 -0.002 -0.018 0.856
C8 C9 #9 O11 1 3 6 0 112.023 2.307 0.025 0.049 0.338
O11 C9 #9 C8 6 3 1 0 112.023 2.307 -0.004 -0.015 0.732
O10 C9 #9 O11 7 3 6 0 120.039 -4.386 -0.002 0.015 0.578
O11 C9 #9 O10 6 3 7 0 120.039 -4.386 -0.004 0.019 0.494
C9 O11 #11 H11 3 6 24 0 103.728 -8.220 -0.004 0.016 0.215
H11 O11 #11 C9 24 6 3 0 103.728 -8.220 0.001 -0.001 0.064
C2 C21 #12 O21 37 3 7 2 121.789 1.821 0.023 0.001 0.007
O21 C21 #12 C2 7 3 37 2 121.789 1.821 0.005 0.016 0.707
C2 C21 #12 H21 37 3 5 2 117.450 1.050 0.023 0.019 0.300
H21 C21 #12 C2 5 3 37 2 117.450 1.050 0.001 0.000 0.100
O21 C21 #12 H21 7 3 5 0 120.761 -2.678 0.005 -0.026 0.805
H21 C21 #12 O21 5 3 7 0 120.761 -2.678 0.001 0.000 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3149
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O7 #7 37 37 37 6 0.000 0.000 0.048
C2 C1 O7 C6 #6 37 37 6 37 0.000 0.000 0.048
C6 C1 O7 C2 #2 37 37 6 37 0.000 0.000 0.048
C1 C2 C3 C21 #12 37 37 37 3 0.000 0.000 0.027
C1 C2 C21 C3 #3 37 37 3 37 0.000 0.000 0.027
C3 C2 C21 C1 #1 37 37 3 37 0.000 0.000 0.027
C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #17 37 37 37 5 0.000 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.000 0.000 0.015
C8 C9 O10 O11 #11 1 3 7 6 0.000 0.000 0.141
C8 C9 O11 O10 #10 1 3 6 7 0.000 0.000 0.141
O10 C9 O11 C8 #8 7 3 6 1 0.000 0.000 0.141
C2 C21 O21 H21 #20 37 3 7 5 0.000 0.000 0.113
C2 C21 H21 O21 #13 37 3 5 7 0.000 0.000 0.113
O21 C21 H21 C2 #2 7 3 5 37 0.000 0.000 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C1 C2 #2 C21 #12 O21 37 37 3 7 1 180.000 0.000 0.000 2.256 0.000
C1 C2 #2 C21 #12 H21 37 37 3 5 1 0.000 0.000 0.000 2.500 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C1 O7 #7 C8 #8 C9 37 6 1 3 0 -180.000 0.000 0.000 0.000 0.200
C1 O7 #7 C8 #8 H81 37 6 1 5 0 -61.832 0.000 0.000 0.000 0.106
C1 O7 #7 C8 #8 H82 37 6 1 5 0 61.832 0.000 0.000 0.000 0.106
C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 O7 #7 C8 37 37 6 1 0 -180.000 0.000 0.000 4.382 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 O7 37 37 37 6 0 179.999 0.000 0.000 7.000 0.000
C3 C2 #2 C21 #12 O21 37 37 3 7 1 0.000 0.000 0.000 2.256 0.000
C3 C2 #2 C21 #12 H21 37 37 3 5 1 -180.000 0.000 0.000 2.500 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C21 37 37 37 3 0 -180.000 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 O7 37 37 37 6 0 -180.000 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 C21 37 37 37 3 0 -180.000 0.000 0.000 7.000 0.000
C6 C1 #1 O7 #7 C8 37 37 6 1 0 0.000 0.000 0.000 4.382 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
O7 C1 #1 C2 #2 C21 6 37 37 3 0 0.000 0.000 0.000 7.000 0.000
O7 C1 #1 C6 #6 H6 6 37 37 5 0 0.001 0.000 0.000 7.000 0.000
O7 C8 #8 C9 #9 O10 6 1 3 7 0 0.000 -0.534 -0.395 0.730 -0.139
O7 C8 #8 C9 #9 O11 6 1 3 6 0 180.000 0.000 0.447 0.652 0.318
C8 C9 #9 O11 #11 H11 1 3 6 24 0 -180.000 0.000 -1.166 5.078 -0.545
O10 C9 #9 C8 #8 H81 7 3 1 5 0 -119.727 -0.587 0.659 -1.407 0.308
O10 C9 #9 C8 #8 H82 7 3 1 5 0 119.728 -0.587 0.659 -1.407 0.308
O10 C9 #9 O11 #11 H11 7 3 6 24 0 0.000 1.604 1.662 6.152 -0.058
O11 C9 #9 C8 #8 H81 6 3 1 5 0 60.273 -0.471 0.000 -0.624 0.330
O11 C9 #9 C8 #8 H82 6 3 1 5 0 -60.272 -0.471 0.000 -0.624 0.330
C21 C2 #2 C3 #3 H3 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.0445
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
30.236 22.971 43.036 -20.065 8.309 -1.044
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.815 3.685 5.453 -1.768 -1.076 4.193 0.068
C5 #5 C2 #2 2.785 4.103 5.998 -1.895 -1.136 4.193 0.068
C6 #6 C3 #3 2.791 4.013 5.881 -1.868 1.972 4.193 0.068
O7 #7 C3 #3 3.659 -0.045 0.157 -0.202 3.652 3.936 0.063
O7 #7 C4 #4 4.182 -0.056 0.029 -0.084 4.267 3.936 0.063
O7 #7 C5 #5 3.712 -0.052 0.131 -0.184 3.600 3.936 0.063
C8 #8 C2 #2 3.666 -0.016 0.249 -0.265 1.970 4.075 0.067
C8 #8 C5 #5 4.230 -0.063 0.041 -0.104 -3.969 4.075 0.067
C8 #8 C6 #6 2.831 2.551 3.948 -1.397 -4.422 4.075 0.067
C9 #9 C1 #1 3.687 -0.018 0.247 -0.265 3.623 4.095 0.067
C9 #9 C6 #6 4.332 -0.060 0.032 -0.093 -7.491 4.095 0.067
O10 #10 C1 #1 4.142 -0.055 0.029 -0.084 -3.725 3.916 0.061
O10 #10 O7 #7 2.774 0.598 1.321 -0.722 18.225 3.526 0.076
O11 #11 O7 #7 3.605 -0.076 0.064 -0.140 16.055 3.558 0.076
C21 #12 C4 #4 3.763 -0.039 0.193 -0.232 -4.152 4.095 0.067
C21 #12 C5 #5 4.265 -0.063 0.040 -0.103 -4.893 4.095 0.067
C21 #12 C6 #6 3.779 -0.043 0.184 -0.226 -4.135 4.095 0.067
C21 #12 O7 #7 2.780 1.431 2.444 -1.013 -13.522 3.799 0.067
C21 #12 C8 #8 4.203 -0.060 0.032 -0.092 11.285 3.961 0.068
O21 #13 C1 #1 3.627 -0.041 0.159 -0.201 -3.185 3.916 0.061
O21 #13 C3 #3 2.804 1.669 2.722 -1.053 7.460 3.916 0.061
O21 #13 C4 #4 4.196 -0.052 0.025 -0.077 6.686 3.916 0.061
O21 #13 O7 #7 4.006 -0.051 0.014 -0.066 16.915 3.526 0.076
H3 #14 C1 #1 3.425 -0.008 0.088 -0.096 0.887 3.793 0.025
H3 #14 C5 #5 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #14 C6 #6 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #14 C21 #12 2.683 0.520 0.910 -0.390 5.792 3.633 0.027
H3 #14 O21 #13 2.500 0.453 0.873 -0.420 -11.134 3.280 0.036
H4 #15 C1 #1 3.903 -0.024 0.017 -0.041 1.040 3.793 0.025
H4 #15 C2 #2 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #15 C6 #6 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H4 #15 H3 #14 2.476 0.056 0.197 -0.141 2.219 2.970 0.022
H5 #16 C1 #1 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025
H5 #16 C2 #2 3.873 -0.024 0.019 -0.043 1.095 3.793 0.025
H5 #16 C3 #3 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #16 H4 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #17 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H6 #17 C3 #3 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #17 C4 #4 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H6 #17 O7 #7 2.760 0.102 0.339 -0.237 -4.819 3.325 0.035
H6 #17 C8 #8 2.559 0.836 1.345 -0.509 6.511 3.599 0.028
H6 #17 H5 #16 2.440 0.077 0.232 -0.155 2.250 2.970 0.022
H81 #18 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025
H81 #18 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025
H81 #18 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025
H81 #18 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036
H81 #18 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035
H81 #18 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022
H82 #19 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025
H82 #19 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025
H82 #19 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025
H82 #19 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036
H82 #19 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035
H82 #19 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022
H21 #20 C1 #1 2.716 0.676 1.101 -0.426 0.446 3.793 0.025
H21 #20 C3 #3 3.457 -0.012 0.078 -0.090 -0.639 3.793 0.025
H21 #20 O7 #7 2.409 0.843 1.409 -0.566 -2.937 3.325 0.035
H21 #20 C8 #8 3.746 -0.026 0.017 -0.043 1.790 3.599 0.028
H11 #21 C8 #8 3.195 -0.032 0.046 -0.078 13.088 3.276 0.033
H11 #21 O10 #10 2.197 -0.005 0.071 -0.076 -31.584 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIYPOQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 8
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 56 C2 #2 57 N3 #3 56 C4 #4 3
N5 #5 34 C6 #6 1 C7 #7 1 N8 #8 40
C9 #9 2 C10 #10 2 N11 #11 56 O12 #12 7
C13 #13 1 O14 #14 6 C15 #15 1 O16 #16 6
C17 #17 1 H1 #18 36 H3 #19 36 H51 #20 36
H52 #21 36 H6 #22 5 H71 #23 5 H72 #24 5
H8 #25 28 H111 #26 36 H112 #27 36 H13 #28 5
H14 #29 21 H15 #30 5 H16 #31 21 H171 #32 5
H172 #33 5 H173 #34 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NGD+ C2 #2 CGD+ N3 #3 NGD+ C4 #4 C=ON
N5 #5 NR+ C6 #6 CR C7 #7 CR N8 #8 NC=C
C9 #9 C=C C10 #10 C=C N11 #11 NGD+ O12 #12 O=CN
C13 #13 CR O14 #14 OR C15 #15 CR O16 #16 OR
C17 #17 CR H1 #18 HGD+ H3 #19 HGD+ H51 #20 HNR+
H52 #21 HNR+ H6 #22 HC H71 #23 HC H72 #24 HC
H8 #25 HNCC H111 #26 HGD+ H112 #27 HGD+ H13 #28 HC
H14 #29 HOR H15 #30 HC H16 #31 HOR H171 #32 HC
H172 #33 HC H173 #34 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.820 C2 #2 1.200 N3 #3 -0.860 C4 #4 0.899
N5 #5 -0.759 C6 #6 0.503 C7 #7 0.369 N8 #8 -0.869
C9 #9 0.370 C10 #10 0.403 N11 #11 -0.967 O12 #12 -0.570
C13 #13 0.280 O14 #14 -0.680 C15 #15 0.280 O16 #16 -0.680
C17 #17 0.000 H1 #18 0.450 H3 #19 0.450 H51 #20 0.450
H52 #21 0.450 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.400 H111 #26 0.450 H112 #27 0.450 H13 #28 0.000
H14 #29 0.400 H15 #30 0.000 H16 #31 0.400 H171 #32 0.000
H172 #33 0.000 H173 #34 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.333 C2 #2 0.000 N3 #3 0.333 C4 #4 0.000
N5 #5 1.000 C6 #6 0.000 C7 #7 0.000 N8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N11 #11 0.333 O12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 H1 #18 0.000 H3 #19 0.000 H51 #20 0.000
H52 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H111 #26 0.000 H112 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H171 #32 0.000
H172 #33 0.000 H173 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -48.43392
Bond Stretching 6.10863
Angle Bending 12.24873
Out-of-Plane Bending -0.18387
Stretch-Bend 1.53776
Bond Torsion
Rotatable Bonds 4.11217
Ring Bonds 1.26285
Total Torsion 5.37502
Nonbonded
vdW Repulsion 56.76103
vdW Attraction -32.94895
Net vdW 23.81207
Electrostatic -97.33226
RMS gradient = 1.91E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 56 57 0 1.356 1.383 -0.027 0.230 4.137
N1 #1 C10 #10 56 2 0 1.367 1.365 0.002 0.001 6.246
N1 #1 H1 #18 56 36 0 1.017 1.017 0.000 0.000 6.490
C2 #2 N3 #3 57 56 0 1.331 1.383 -0.052 0.886 4.137
C2 #2 N11 #11 57 56 0 1.335 1.383 -0.048 0.747 4.137
N3 #3 C4 #4 56 3 0 1.400 1.421 -0.021 0.158 4.907
N3 #3 H3 #19 56 36 0 1.013 1.017 -0.004 0.006 6.490
C4 #4 C9 #9 3 2 1 1.482 1.468 0.014 0.067 4.565
C4 #4 O12 #12 3 7 0 1.217 1.222 -0.005 0.022 12.950
N5 #5 C6 #6 34 1 0 1.551 1.480 0.071 1.208 3.844
N5 #5 C9 #9 34 2 0 1.442 1.407 0.035 0.437 5.207
N5 #5 H51 #20 34 36 0 1.039 1.028 0.011 0.055 6.163
N5 #5 H52 #21 34 36 0 1.034 1.028 0.006 0.014 6.163
C6 #6 C7 #7 1 1 0 1.562 1.508 0.054 0.799 4.258
C6 #6 C13 #13 1 1 0 1.550 1.508 0.042 0.489 4.258
C6 #6 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #7 N8 #8 1 40 0 1.472 1.446 0.026 0.235 4.922
C7 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #7 H72 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
N8 #8 C10 #10 40 2 0 1.365 1.370 -0.005 0.010 6.110
N8 #8 H8 #25 40 28 0 1.020 1.018 0.002 0.002 6.576
C9 #9 C10 #10 2 2 0 1.346 1.333 0.013 0.109 9.505
N11 #11 H111 #26 56 36 0 1.016 1.017 -0.001 0.000 6.490
N11 #11 H112 #27 56 36 0 1.016 1.017 -0.001 0.001 6.490
C13 #13 O14 #14 1 6 0 1.439 1.418 0.021 0.154 5.047
C13 #13 C15 #15 1 1 0 1.539 1.508 0.031 0.283 4.258
C13 #13 H13 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
O14 #14 H14 #29 6 21 0 0.982 0.972 0.010 0.052 7.794
C15 #15 O16 #16 1 6 0 1.423 1.418 0.005 0.007 5.047
C15 #15 C17 #17 1 1 0 1.524 1.508 0.016 0.078 4.258
C15 #15 H15 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
O16 #16 H16 #31 6 21 0 0.980 0.972 0.008 0.036 7.794
C17 #17 H171 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H172 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H173 #34 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 6.1086
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C10 57 56 2 0 124.244 118.607 5.637 0.689 1.029
C2 N1 #1 H1 57 56 36 0 116.047 120.649 -4.602 0.310 0.646
C10 N1 #1 H1 2 56 36 0 119.685 124.037 -4.352 0.249 0.582
N1 C2 #2 N3 56 57 56 0 118.836 120.010 -1.174 0.041 1.342
N1 C2 #2 N11 56 57 56 0 120.548 120.010 0.538 0.008 1.342
N3 C2 #2 N11 56 57 56 0 120.616 120.010 0.606 0.011 1.342
C2 N3 #3 C4 57 56 3 0 123.113 126.567 -3.454 0.237 0.885
C2 N3 #3 H3 57 56 36 0 120.452 120.649 -0.197 0.001 0.646
C4 N3 #3 H3 3 56 36 0 116.433 121.521 -5.088 0.344 0.585
N3 C4 #4 C9 56 3 2 1 114.870 108.909 5.961 0.859 1.151
N3 C4 #4 O12 56 3 7 0 122.773 123.854 -1.081 0.030 1.175
C9 C4 #4 O12 2 3 7 1 122.356 122.623 -0.267 0.001 0.936
C6 N5 #5 C9 1 34 2 0 113.955 109.212 4.743 0.550 1.154
C6 N5 #5 H51 1 34 36 0 104.771 111.206 -6.435 0.546 0.576
C6 N5 #5 H52 1 34 36 0 109.979 111.206 -1.227 0.019 0.576
C9 N5 #5 H51 2 34 36 0 112.087 112.000 0.087 0.000 0.694
C9 N5 #5 H52 2 34 36 0 111.465 112.000 -0.535 0.004 0.694
H51 N5 #5 H52 36 34 36 0 103.931 107.787 -3.856 0.193 0.578
N5 C6 #6 C7 34 1 1 0 108.959 106.493 2.466 0.155 1.179
N5 C6 #6 C13 34 1 1 0 105.132 106.493 -1.361 0.048 1.179
N5 C6 #6 H6 34 1 5 0 106.242 106.224 0.018 0.000 0.872
C7 C6 #6 C13 1 1 1 0 113.425 109.608 3.817 0.265 0.851
C7 C6 #6 H6 1 1 5 0 110.766 110.549 0.217 0.001 0.636
C13 C6 #6 H6 1 1 5 0 111.868 110.549 1.319 0.024 0.636
C6 C7 #7 N8 1 1 40 0 110.744 108.678 2.066 0.104 1.130
C6 C7 #7 H71 1 1 5 0 110.499 110.549 -0.050 0.000 0.636
C6 C7 #7 H72 1 1 5 0 110.722 110.549 0.173 0.000 0.636
N8 C7 #7 H71 40 1 5 0 108.385 109.870 -1.485 0.035 0.719
N8 C7 #7 H72 40 1 5 0 108.519 109.870 -1.351 0.029 0.719
H71 C7 #7 H72 5 1 5 0 107.879 108.836 -0.957 0.010 0.516
C7 N8 #8 C10 1 40 2 0 120.720 118.873 1.847 0.074 0.998
C7 N8 #8 H8 1 40 28 0 115.075 112.374 2.701 0.108 0.689
C10 N8 #8 H8 2 40 28 0 118.179 111.053 7.126 0.811 0.767
C4 C9 #9 N5 3 2 34 1 118.120 111.723 6.397 0.942 1.099
C4 C9 #9 C10 3 2 2 1 121.010 111.297 9.713 1.051 0.545
N5 C9 #9 C10 34 2 2 0 120.850 116.151 4.699 0.499 1.066
N1 C10 #10 N8 56 2 40 0 118.312 120.987 -2.675 0.171 1.072
N1 C10 #10 C9 56 2 2 0 117.925 108.879 9.046 2.074 1.234
N8 C10 #10 C9 40 2 2 0 123.734 126.830 -3.096 0.166 0.773
C2 N11 #11 H111 57 56 36 0 122.230 120.649 1.581 0.035 0.646
C2 N11 #11 H112 57 56 36 0 122.708 120.649 2.059 0.059 0.646
H111 N11 #11 H112 36 56 36 0 115.063 117.534 -2.471 0.061 0.450
C6 C13 #13 O14 1 1 6 0 106.434 108.133 -1.699 0.064 0.992
C6 C13 #13 C15 1 1 1 0 113.320 109.608 3.712 0.250 0.851
C6 C13 #13 H13 1 1 5 0 107.418 110.549 -3.131 0.140 0.636
O14 C13 #13 C15 6 1 1 0 112.906 108.133 4.773 0.479 0.992
O14 C13 #13 H13 6 1 5 0 106.801 108.577 -1.776 0.055 0.781
C15 C13 #13 H13 1 1 5 0 109.607 110.549 -0.942 0.012 0.636
C13 O14 #14 H14 1 6 21 0 108.171 106.503 1.668 0.048 0.793
C13 C15 #15 O16 1 1 6 0 107.580 108.133 -0.553 0.007 0.992
C13 C15 #15 C17 1 1 1 0 112.101 109.608 2.493 0.114 0.851
C13 C15 #15 H15 1 1 5 0 110.272 110.549 -0.277 0.001 0.636
O16 C15 #15 C17 6 1 1 0 109.833 108.133 1.700 0.062 0.992
O16 C15 #15 H15 6 1 5 0 108.465 108.577 -0.112 0.000 0.781
C17 C15 #15 H15 1 1 5 0 108.528 110.549 -2.021 0.058 0.636
C15 O16 #16 H16 1 6 21 0 108.335 106.503 1.832 0.058 0.793
C15 C17 #17 H171 1 1 5 0 110.924 110.549 0.375 0.002 0.636
C15 C17 #17 H172 1 1 5 0 111.747 110.549 1.198 0.020 0.636
C15 C17 #17 H173 1 1 5 0 110.377 110.549 -0.172 0.000 0.636
H171 C17 #17 H172 5 1 5 0 108.800 108.836 -0.036 0.000 0.516
H171 C17 #17 H173 5 1 5 0 106.558 108.836 -2.278 0.060 0.516
H172 C17 #17 H173 5 1 5 0 108.257 108.836 -0.579 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 12.2487
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C10 57 56 2 0 124.244 5.637 -0.027 -0.115 0.300
C10 N1 #1 C2 2 56 57 0 124.244 5.637 0.002 0.006 0.300
C2 N1 #1 H1 57 56 36 0 116.047 -4.602 -0.027 0.021 0.068
H1 N1 #1 C2 36 56 57 0 116.047 -4.602 0.000 0.000 0.108
C10 N1 #1 H1 2 56 36 0 119.685 -4.352 0.002 -0.005 0.300
H1 N1 #1 C10 36 56 2 0 119.685 -4.352 0.000 0.000 0.100
N1 C2 #2 N3 56 57 56 0 118.836 -1.174 -0.027 0.034 0.431
N3 C2 #2 N1 56 57 56 0 118.836 -1.174 -0.052 0.066 0.431
N1 C2 #2 N11 56 57 56 0 120.548 0.538 -0.027 -0.016 0.431
N11 C2 #2 N1 56 57 56 0 120.548 0.538 -0.048 -0.028 0.431
N3 C2 #2 N11 56 57 56 0 120.616 0.606 -0.052 -0.034 0.431
N11 C2 #2 N3 56 57 56 0 120.616 0.606 -0.048 -0.031 0.431
C2 N3 #3 C4 57 56 3 0 123.113 -3.454 -0.052 0.135 0.300
C4 N3 #3 C2 3 56 57 0 123.113 -3.454 -0.021 0.054 0.300
C2 N3 #3 H3 57 56 36 0 120.452 -0.197 -0.052 0.002 0.068
H3 N3 #3 C2 36 56 57 0 120.452 -0.197 -0.004 0.000 0.108
C4 N3 #3 H3 3 56 36 0 116.433 -5.088 -0.021 0.079 0.300
H3 N3 #3 C4 36 56 3 0 116.433 -5.088 -0.004 0.005 0.100
N3 C4 #4 C9 56 3 2 1 114.870 5.961 -0.021 -0.093 0.300
C9 C4 #4 N3 2 3 56 1 114.870 5.961 0.014 0.065 0.300
N3 C4 #4 O12 56 3 7 0 122.773 -1.081 -0.021 0.017 0.300
O12 C4 #4 N3 7 3 56 0 122.773 -1.081 -0.005 0.004 0.300
C9 C4 #4 O12 2 3 7 1 122.356 -0.267 0.014 -0.002 0.214
O12 C4 #4 C9 7 3 2 1 122.356 -0.267 -0.005 0.003 0.794
C6 N5 #5 C9 1 34 2 0 113.955 4.743 0.071 0.253 0.300
C9 N5 #5 C6 2 34 1 0 113.955 4.743 0.035 0.126 0.300
C6 N5 #5 H51 1 34 36 0 104.771 -6.435 0.071 -0.183 0.160
H51 N5 #5 C6 36 34 1 0 104.771 -6.435 0.011 0.002 -0.009
C6 N5 #5 H52 1 34 36 0 109.979 -1.227 0.071 -0.035 0.160
H52 N5 #5 C6 36 34 1 0 109.979 -1.227 0.006 0.000 -0.009
C9 N5 #5 H51 2 34 36 0 112.087 0.087 0.035 0.002 0.300
H51 N5 #5 C9 36 34 2 0 112.087 0.087 0.011 0.000 0.100
C9 N5 #5 H52 2 34 36 0 111.465 -0.535 0.035 -0.014 0.300
H52 N5 #5 C9 36 34 2 0 111.465 -0.535 0.006 -0.001 0.100
H51 N5 #5 H52 36 34 36 0 103.931 -3.856 0.011 -0.009 0.087
H52 N5 #5 H51 36 34 36 0 103.931 -3.856 0.006 -0.005 0.087
N5 C6 #6 C7 34 1 1 0 108.959 2.466 0.071 0.191 0.436
C7 C6 #6 N5 1 1 34 0 108.959 2.466 0.054 0.079 0.236
N5 C6 #6 C13 34 1 1 0 105.132 -1.361 0.071 -0.106 0.436
C13 C6 #6 N5 1 1 34 0 105.132 -1.361 0.042 -0.034 0.236
N5 C6 #6 H6 34 1 5 0 106.242 0.018 0.071 0.001 0.342
H6 C6 #6 N5 5 1 34 0 106.242 0.018 0.004 0.000 -0.003
C7 C6 #6 C13 1 1 1 0 113.425 3.817 0.054 0.106 0.206
C13 C6 #6 C7 1 1 1 0 113.425 3.817 0.042 0.082 0.206
C7 C6 #6 H6 1 1 5 0 110.766 0.217 0.054 0.007 0.227
H6 C6 #6 C7 5 1 1 0 110.766 0.217 0.004 0.000 0.070
C13 C6 #6 H6 1 1 5 0 111.868 1.319 0.042 0.031 0.227
H6 C6 #6 C13 5 1 1 0 111.868 1.319 0.004 0.001 0.070
C6 C7 #7 N8 1 1 40 0 110.744 2.066 0.054 0.084 0.300
N8 C7 #7 C6 40 1 1 0 110.744 2.066 0.026 0.041 0.300
C6 C7 #7 H71 1 1 5 0 110.499 -0.050 0.054 -0.002 0.227
H71 C7 #7 C6 5 1 1 0 110.499 -0.050 0.003 0.000 0.070
C6 C7 #7 H72 1 1 5 0 110.722 0.173 0.054 0.005 0.227
H72 C7 #7 C6 5 1 1 0 110.722 0.173 0.001 0.000 0.070
N8 C7 #7 H71 40 1 5 0 108.385 -1.485 0.026 -0.033 0.335
H71 C7 #7 N8 5 1 40 0 108.385 -1.485 0.003 0.000 0.023
N8 C7 #7 H72 40 1 5 0 108.519 -1.351 0.026 -0.030 0.335
H72 C7 #7 N8 5 1 40 0 108.519 -1.351 0.001 0.000 0.023
H71 C7 #7 H72 5 1 5 0 107.879 -0.957 0.003 -0.001 0.115
H72 C7 #7 H71 5 1 5 0 107.879 -0.957 0.001 0.000 0.115
C7 N8 #8 C10 1 40 2 0 120.720 1.847 0.026 0.037 0.300
C10 N8 #8 C7 2 40 1 0 120.720 1.847 -0.005 -0.007 0.300
C7 N8 #8 H8 1 40 28 0 115.075 2.701 0.026 0.043 0.238
H8 N8 #8 C7 28 40 1 0 115.075 2.701 0.002 0.001 0.091
C10 N8 #8 H8 2 40 28 0 118.179 7.126 -0.005 -0.029 0.342
H8 N8 #8 C10 28 40 2 0 118.179 7.126 0.002 0.005 0.156
C4 C9 #9 N5 3 2 34 1 118.120 6.397 0.014 0.070 0.300
N5 C9 #9 C4 34 2 3 1 118.120 6.397 0.035 0.170 0.300
C4 C9 #9 C10 3 2 2 2 121.010 9.713 0.014 0.040 0.112
C10 C9 #9 C4 2 2 3 2 121.010 9.713 0.013 0.048 0.155
N5 C9 #9 C10 34 2 2 0 120.850 4.699 0.035 0.125 0.300
C10 C9 #9 N5 2 2 34 0 120.850 4.699 0.013 0.045 0.300
N1 C10 #10 N8 56 2 40 0 118.312 -2.675 0.002 -0.003 0.300
N8 C10 #10 N1 40 2 56 0 118.312 -2.675 -0.005 0.010 0.300
N1 C10 #10 C9 56 2 2 0 117.925 9.046 0.002 0.010 0.300
C9 C10 #10 N1 2 2 56 0 117.925 9.046 0.013 0.087 0.300
N8 C10 #10 C9 40 2 2 0 123.734 -3.096 -0.005 0.014 0.390
C9 C10 #10 N8 2 2 40 0 123.734 -3.096 0.013 -0.029 0.289
C2 N11 #11 H111 57 56 36 0 122.230 1.581 -0.048 -0.013 0.068
H111 N11 #11 C2 36 56 57 0 122.230 1.581 -0.001 0.000 0.108
C2 N11 #11 H112 57 56 36 0 122.708 2.059 -0.048 -0.017 0.068
H112 N11 #11 C2 36 56 57 0 122.708 2.059 -0.001 -0.001 0.108
H111 N11 #11 H112 36 56 36 0 115.063 -2.471 -0.001 0.000 0.101
H112 N11 #11 H111 36 56 36 0 115.063 -2.471 -0.001 0.001 0.101
C6 C13 #13 O14 1 1 6 0 106.434 -1.699 0.042 -0.031 0.173
O14 C13 #13 C6 6 1 1 0 106.434 -1.699 0.021 -0.037 0.417
C6 C13 #13 C15 1 1 1 0 113.320 3.712 0.042 0.080 0.206
C15 C13 #13 C6 1 1 1 0 113.320 3.712 0.031 0.060 0.206
C6 C13 #13 H13 1 1 5 0 107.418 -3.131 0.042 -0.074 0.227
H13 C13 #13 C6 5 1 1 0 107.418 -3.131 0.005 -0.003 0.070
O14 C13 #13 C15 6 1 1 0 112.906 4.773 0.021 0.105 0.417
C15 C13 #13 O14 1 1 6 0 112.906 4.773 0.031 0.065 0.173
O14 C13 #13 H13 6 1 5 0 106.801 -1.776 0.021 -0.041 0.436
H13 C13 #13 O14 5 1 6 0 106.801 -1.776 0.005 0.000 0.013
C15 C13 #13 H13 1 1 5 0 109.607 -0.942 0.031 -0.017 0.227
H13 C13 #13 C15 5 1 1 0 109.607 -0.942 0.005 -0.001 0.070
C13 O14 #14 H14 1 6 21 0 108.171 1.668 0.021 0.023 0.256
H14 O14 #14 C13 21 6 1 0 108.171 1.668 0.010 0.006 0.143
C13 C15 #15 O16 1 1 6 0 107.580 -0.553 0.031 -0.008 0.173
O16 C15 #15 C13 6 1 1 0 107.580 -0.553 0.005 -0.003 0.417
C13 C15 #15 C17 1 1 1 0 112.101 2.493 0.031 0.040 0.206
C17 C15 #15 C13 1 1 1 0 112.101 2.493 0.016 0.021 0.206
C13 C15 #15 H15 1 1 5 0 110.272 -0.277 0.031 -0.005 0.227
H15 C15 #15 C13 5 1 1 0 110.272 -0.277 0.003 0.000 0.070
O16 C15 #15 C17 6 1 1 0 109.833 1.700 0.005 0.008 0.417
C17 C15 #15 O16 1 1 6 0 109.833 1.700 0.016 0.012 0.173
O16 C15 #15 H15 6 1 5 0 108.465 -0.112 0.005 -0.001 0.436
H15 C15 #15 O16 5 1 6 0 108.465 -0.112 0.003 0.000 0.013
C17 C15 #15 H15 1 1 5 0 108.528 -2.021 0.016 -0.019 0.227
H15 C15 #15 C17 5 1 1 0 108.528 -2.021 0.003 -0.001 0.070
C15 O16 #16 H16 1 6 21 0 108.335 1.832 0.005 0.005 0.256
H16 O16 #16 C15 21 6 1 0 108.335 1.832 0.008 0.005 0.143
C15 C17 #17 H171 1 1 5 0 110.924 0.375 0.016 0.003 0.227
H171 C17 #17 C15 5 1 1 0 110.924 0.375 0.002 0.000 0.070
C15 C17 #17 H172 1 1 5 0 111.747 1.198 0.016 0.011 0.227
H172 C17 #17 C15 5 1 1 0 111.747 1.198 0.001 0.000 0.070
C15 C17 #17 H173 1 1 5 0 110.377 -0.172 0.016 -0.002 0.227
H173 C17 #17 C15 5 1 1 0 110.377 -0.172 0.002 0.000 0.070
H171 C17 #17 H172 5 1 5 0 108.800 -0.036 0.002 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.800 -0.036 0.001 0.000 0.115
H171 C17 #17 H173 5 1 5 0 106.558 -2.278 0.002 -0.002 0.115
H173 C17 #17 H171 5 1 5 0 106.558 -2.278 0.002 -0.002 0.115
H172 C17 #17 H173 5 1 5 0 108.257 -0.579 0.001 0.000 0.115
H173 C17 #17 H172 5 1 5 0 108.257 -0.579 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5378
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C10 H1 #18 57 56 2 36 1.612 0.001 0.020
C2 N1 H1 C10 #10 57 56 36 2 -1.483 0.001 0.020
C10 N1 H1 C2 #2 2 56 36 57 1.534 0.001 0.020
N1 C2 N3 N11 #11 56 57 56 56 -0.080 0.000 0.158
N1 C2 N11 N3 #3 56 57 56 56 0.082 0.000 0.158
N3 C2 N11 N1 #1 56 57 56 56 -0.082 0.000 0.158
C2 N3 C4 H3 #19 57 56 3 36 -0.515 0.000 0.020
C2 N3 H3 C4 #4 57 56 36 3 0.500 0.000 0.020
C4 N3 H3 C2 #2 3 56 36 57 -0.481 0.000 0.020
N3 C4 C9 O12 #12 56 3 2 7 -0.312 0.000 0.116
N3 C4 O12 C9 #9 56 3 7 2 0.337 0.000 0.116
C9 C4 O12 N3 #3 2 3 7 56 -0.335 0.000 0.116
C7 N8 C10 H8 #25 1 40 2 28 24.995 -0.068 -0.005
C7 N8 H8 C10 #10 1 40 28 2 -23.644 -0.061 -0.005
C10 N8 H8 C7 #7 2 40 28 1 24.336 -0.065 -0.005
C4 C9 N5 C10 #10 3 2 34 2 -1.366 0.001 0.020
C4 C9 C10 N5 #5 3 2 2 34 1.406 0.001 0.020
N5 C9 C10 C4 #4 34 2 2 3 -1.403 0.001 0.020
N1 C10 N8 C9 #9 56 2 40 2 -1.687 0.001 0.020
N1 C10 C9 N8 #8 56 2 2 40 1.681 0.001 0.020
N8 C10 C9 N1 #1 40 2 2 56 -1.786 0.001 0.020
C2 N11 H111 H112 #27 57 56 36 36 -0.084 0.000 0.020
C2 N11 H112 H111 #26 57 56 36 36 0.084 0.000 0.020
H111 N11 H112 C2 #2 36 56 36 57 -0.078 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1839
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 56 57 56 3 0 0.408 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 H3 56 57 56 36 0 179.811 0.000 0.000 4.688 0.107
N1 C2 #2 N11 #11 H111 56 57 56 36 0 -179.893 0.000 0.000 4.688 0.107
N1 C2 #2 N11 #11 H112 56 57 56 36 0 0.008 0.107 0.000 4.688 0.107
N1 C10 #10 N8 #8 C7 56 2 40 1 0 -174.579 0.033 0.000 3.700 0.000
N1 C10 #10 N8 #8 H8 56 2 40 28 0 -23.222 0.575 0.000 3.700 0.000
N1 C10 #10 C9 #9 C4 56 2 2 3 0 0.194 0.000 0.000 12.000 0.000
N1 C10 #10 C9 #9 N5 56 2 2 34 0 178.557 0.008 0.000 12.000 0.000
C2 N1 #1 C10 #10 N8 57 56 2 40 0 -178.503 0.003 0.000 4.800 0.000
C2 N1 #1 C10 #10 C9 57 56 2 2 0 -0.413 0.000 0.000 4.800 0.000
C2 N3 #3 C4 #4 C9 57 56 3 2 2 -0.580 0.000 0.000 4.800 0.000
C2 N3 #3 C4 #4 O12 57 56 3 7 0 179.049 0.001 0.000 4.800 0.000
N3 C2 #2 N1 #1 C10 56 57 56 2 0 0.121 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 56 57 56 36 0 -178.085 0.006 0.000 4.688 0.107
N3 C2 #2 N11 #11 H111 56 57 56 36 0 0.012 0.107 0.000 4.688 0.107
N3 C2 #2 N11 #11 H112 56 57 56 36 0 179.913 0.000 0.000 4.688 0.107
N3 C4 #4 C9 #9 N5 56 3 2 34 1 -178.139 0.003 0.000 2.500 0.000
N3 C4 #4 C9 #9 C10 56 3 2 2 1 0.267 0.000 0.000 2.500 0.000
C4 N3 #3 C2 #2 N11 3 56 57 56 0 -179.499 0.000 0.000 6.000 0.000
C4 C9 #9 N5 #5 C6 3 2 34 1 2 -156.694 0.000 0.000 0.000 0.000
C4 C9 #9 N5 #5 H51 3 2 34 36 2 84.531 0.000 0.000 0.000 0.000
C4 C9 #9 N5 #5 H52 3 2 34 36 2 -31.493 0.000 0.000 0.000 0.000
C4 C9 #9 C10 #10 N8 3 2 2 40 0 178.173 0.012 0.000 12.000 0.000
N5 C6 #6 C7 #7 N8 34 1 1 40 0 49.198 0.023 0.000 0.000 0.300
N5 C6 #6 C7 #7 H71 34 1 1 5 0 -70.913 0.008 0.692 -0.530 0.278
N5 C6 #6 C7 #7 H72 34 1 1 5 0 169.623 0.008 0.692 -0.530 0.278
N5 C6 #6 C13 #13 O14 34 1 1 6 0 44.525 0.047 0.000 0.000 0.300
N5 C6 #6 C13 #13 C15 34 1 1 1 0 169.208 0.059 -0.647 0.550 0.590
N5 C6 #6 C13 #13 H13 34 1 1 5 0 -69.579 0.018 0.692 -0.530 0.278
N5 C9 #9 C4 #4 O12 34 2 3 7 1 2.231 0.004 0.000 2.500 0.000
N5 C9 #9 C10 #10 N8 34 2 2 40 0 -3.465 0.044 0.000 12.000 0.000
C6 N5 #5 C9 #9 C10 1 34 2 2 0 24.898 0.000 0.000 0.000 0.000
C6 C7 #7 N8 #8 C10 1 1 40 2 0 -31.490 0.115 0.000 0.000 0.250
C6 C7 #7 N8 #8 H8 1 1 40 28 0 176.318 0.002 0.000 0.000 0.250
C6 C13 #13 O14 #14 H14 1 1 6 21 0 178.407 0.001 0.000 0.270 0.237
C6 C13 #13 C15 #15 O16 1 1 1 6 0 43.769 0.329 -0.688 1.757 0.477
C6 C13 #13 C15 #15 C17 1 1 1 1 0 164.619 0.101 0.103 0.681 0.332
C6 C13 #13 C15 #15 H15 1 1 1 5 0 -74.343 -0.143 0.639 -0.630 0.264
C7 C6 #6 N5 #5 C9 1 1 34 2 0 -46.973 0.028 0.000 0.000 0.250
C7 C6 #6 N5 #5 H51 1 1 34 36 0 75.893 0.031 0.000 0.000 0.187
C7 C6 #6 N5 #5 H52 1 1 34 36 0 -172.959 0.006 0.000 0.000 0.187
C7 C6 #6 C13 #13 O14 1 1 1 6 0 -74.420 1.259 -0.688 1.757 0.477
C7 C6 #6 C13 #13 C15 1 1 1 1 0 50.264 0.508 0.103 0.681 0.332
C7 C6 #6 C13 #13 H13 1 1 1 5 0 171.477 0.003 0.639 -0.630 0.264
C7 N8 #8 C10 #10 C9 1 40 2 2 0 7.450 0.062 0.000 3.700 0.000
N8 C7 #7 C6 #6 C13 40 1 1 1 0 165.919 0.039 0.000 0.000 0.300
N8 C7 #7 C6 #6 H6 40 1 1 5 0 -67.325 0.011 0.000 0.000 0.300
N8 C10 #10 N1 #1 H1 40 2 56 36 0 -0.359 0.000 0.000 4.800 0.000
C9 C4 #4 N3 #3 H3 2 3 56 36 2 179.995 0.000 0.000 4.800 0.000
C9 N5 #5 C6 #6 C13 2 34 1 1 0 -168.867 0.021 0.000 0.000 0.250
C9 N5 #5 C6 #6 H6 2 34 1 5 0 72.404 0.025 0.000 0.000 0.250
C9 C10 #10 N1 #1 H1 2 2 56 36 0 177.732 0.008 0.000 4.800 0.000
C9 C10 #10 N8 #8 H8 2 2 40 28 0 158.807 0.344 0.000 3.756 -0.530
C10 N1 #1 C2 #2 N11 2 56 57 56 0 -179.973 0.000 0.000 6.000 0.000
C10 N8 #8 C7 #7 H71 2 40 1 5 0 89.875 0.124 0.000 0.000 0.250
C10 N8 #8 C7 #7 H72 2 40 1 5 0 -153.219 0.104 0.000 0.000 0.250
C10 C9 #9 C4 #4 O12 2 2 3 7 1 -179.363 0.000 0.362 1.978 0.000
C10 C9 #9 N5 #5 H51 2 2 34 36 0 -93.877 0.000 0.000 0.000 0.000
C10 C9 #9 N5 #5 H52 2 2 34 36 0 150.098 0.000 0.000 0.000 0.000
N11 C2 #2 N1 #1 H1 56 57 56 36 0 1.822 0.111 0.000 4.688 0.107
N11 C2 #2 N3 #3 H3 56 57 56 36 0 -0.096 0.107 0.000 4.688 0.107
O12 C4 #4 N3 #3 H3 7 3 56 36 0 -0.377 0.000 0.000 4.800 0.000
C13 C6 #6 N5 #5 H51 1 1 34 36 0 -46.002 0.024 0.000 0.000 0.187
C13 C6 #6 N5 #5 H52 1 1 34 36 0 65.147 0.003 0.000 0.000 0.187
C13 C6 #6 C7 #7 H71 1 1 1 5 0 45.808 0.253 0.639 -0.630 0.264
C13 C6 #6 C7 #7 H72 1 1 1 5 0 -73.656 -0.138 0.639 -0.630 0.264
C13 C15 #15 O16 #16 H16 1 1 6 21 0 167.931 0.035 0.000 0.270 0.237
C13 C15 #15 C17 #17 H171 1 1 1 5 0 -60.586 -0.002 0.639 -0.630 0.264
C13 C15 #15 C17 #17 H172 1 1 1 5 0 61.013 -0.008 0.639 -0.630 0.264
C13 C15 #15 C17 #17 H173 1 1 1 5 0 -178.458 0.000 0.639 -0.630 0.264
O14 C13 #13 C6 #6 H6 6 1 1 5 0 159.405 0.185 -0.654 1.072 0.279
O14 C13 #13 C15 #15 O16 6 1 1 6 0 164.873 0.245 0.408 1.397 0.961
O14 C13 #13 C15 #15 C17 6 1 1 1 0 -74.276 1.254 -0.688 1.757 0.477
O14 C13 #13 C15 #15 H15 6 1 1 5 0 46.761 0.050 -0.654 1.072 0.279
C15 C13 #13 C6 #6 H6 1 1 1 5 0 -75.911 -0.152 0.639 -0.630 0.264
C15 C13 #13 O14 #14 H14 1 1 6 21 0 53.469 0.181 0.000 0.270 0.237
O16 C15 #15 C13 #13 H13 6 1 1 5 0 -76.204 0.653 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H171 6 1 1 5 0 58.953 0.291 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H172 6 1 1 5 0 -179.448 0.000 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H173 6 1 1 5 0 -58.919 0.291 -0.654 1.072 0.279
C17 C15 #15 C13 #13 H13 1 1 1 5 0 44.646 0.276 0.639 -0.630 0.264
C17 C15 #15 O16 #16 H16 1 1 6 21 0 45.667 0.170 0.000 0.270 0.237
H51 N5 #5 C6 #6 H6 36 34 1 5 0 -164.730 0.039 0.000 0.000 0.259
H52 N5 #5 C6 #6 H6 36 34 1 5 0 -53.582 0.007 0.000 0.000 0.259
H6 C6 #6 C7 #7 H71 5 1 1 5 0 172.565 -0.010 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H72 5 1 1 5 0 53.101 -0.649 0.284 -1.386 0.314
H6 C6 #6 C13 #13 H13 5 1 1 5 0 45.302 -0.414 0.284 -1.386 0.314
H71 C7 #7 N8 #8 H8 5 1 40 28 0 -62.317 -0.075 0.000 -0.097 0.203
H72 C7 #7 N8 #8 H8 5 1 40 28 0 54.589 -0.060 0.000 -0.097 0.203
H13 C13 #13 O14 #14 H14 5 1 6 21 0 -67.070 0.192 0.596 -0.276 0.346
H13 C13 #13 C15 #15 H15 5 1 1 5 0 165.684 -0.038 0.284 -1.386 0.314
H15 C15 #15 O16 #16 H16 5 1 6 21 0 -72.796 0.172 0.596 -0.276 0.346
H15 C15 #15 C17 #17 H171 5 1 1 5 0 177.376 -0.001 0.284 -1.386 0.314
H15 C15 #15 C17 #17 H172 5 1 1 5 0 -61.025 -0.850 0.284 -1.386 0.314
H15 C15 #15 C17 #17 H173 5 1 1 5 0 59.504 -0.815 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.3750
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-69.408 23.812 56.761 -32.949 -97.332 4.112
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.750 1.886 3.068 -1.181 -65.509 3.846 0.068
N5 #5 N1 #1 3.662 -0.068 0.111 -0.178 41.745 3.791 0.071
N5 #5 C2 #2 4.202 -0.059 0.026 -0.084 -71.125 3.890 0.070
N5 #5 N3 #3 3.746 -0.071 0.083 -0.154 42.810 3.791 0.071
C6 #6 N1 #1 4.179 -0.054 0.021 -0.076 -32.377 3.819 0.068
C6 #6 C4 #4 3.847 -0.066 0.098 -0.164 28.887 3.961 0.068
C7 #7 N1 #1 3.705 -0.066 0.100 -0.166 -20.064 3.819 0.068
C7 #7 C4 #4 4.355 -0.053 0.020 -0.073 25.005 3.961 0.068
N8 #8 C2 #2 3.620 -0.051 0.173 -0.223 -70.769 3.890 0.070
N8 #8 N3 #3 4.128 -0.058 0.024 -0.081 59.376 3.791 0.071
N8 #8 C4 #4 3.743 -0.062 0.132 -0.194 -51.278 3.938 0.070
N8 #8 N5 #5 2.846 1.535 2.624 -1.088 56.722 3.890 0.072
C9 #9 C2 #2 2.761 3.124 4.700 -1.576 39.386 4.055 0.066
C9 #9 C7 #7 2.873 2.178 3.450 -1.273 11.650 4.075 0.067
C10 #10 N3 #3 2.767 2.412 3.743 -1.331 -30.627 3.975 0.064
C10 #10 C6 #6 2.829 2.572 3.976 -1.403 17.537 4.075 0.067
N11 #11 C4 #4 3.619 -0.056 0.146 -0.201 -58.960 3.846 0.068
N11 #11 C9 #9 4.095 -0.062 0.044 -0.106 -28.684 3.975 0.064
N11 #11 C10 #10 3.613 -0.027 0.212 -0.239 -26.485 3.975 0.064
O12 #12 N1 #1 3.967 -0.056 0.020 -0.076 38.619 3.592 0.073
O12 #12 C2 #2 3.512 -0.057 0.138 -0.195 -47.820 3.717 0.067
O12 #12 N5 #5 2.825 0.912 1.740 -0.828 37.483 3.717 0.070
O12 #12 C6 #6 4.294 -0.043 0.011 -0.054 -21.916 3.747 0.067
O12 #12 C10 #10 3.571 -0.029 0.193 -0.222 -15.799 3.916 0.061
C13 #13 N8 #8 3.873 -0.070 0.080 -0.150 -15.448 3.914 0.070
C13 #13 C9 #9 3.782 -0.046 0.170 -0.217 6.741 4.075 0.067
C13 #13 C10 #10 4.275 -0.061 0.036 -0.097 8.664 4.075 0.067
O14 #14 N5 #5 2.603 2.688 4.169 -1.481 48.447 3.742 0.071
O14 #14 C7 #7 3.089 0.260 0.757 -0.497 -19.915 3.771 0.068
O14 #14 N8 #8 4.254 -0.048 0.013 -0.061 45.601 3.742 0.071
O14 #14 C9 #9 3.901 -0.063 0.070 -0.133 -21.170 3.936 0.063
O14 #14 C10 #10 4.499 -0.041 0.011 -0.052 -20.006 3.936 0.063
C15 #15 N5 #5 3.869 -0.070 0.081 -0.151 -13.505 3.914 0.070
C15 #15 C7 #7 3.031 0.737 1.476 -0.739 8.353 3.938 0.068
C15 #15 N8 #8 4.472 -0.046 0.012 -0.058 -17.871 3.914 0.070
O16 #16 N5 #5 4.277 -0.047 0.012 -0.059 39.609 3.742 0.071
O16 #16 C6 #6 2.783 1.299 2.268 -0.969 -30.068 3.771 0.068
O16 #16 C7 #7 3.163 0.153 0.578 -0.426 -25.939 3.771 0.068
O16 #16 O14 #14 3.669 -0.073 0.051 -0.125 30.965 3.558 0.076
C17 #17 C6 #6 3.915 -0.068 0.073 -0.141 0.000 3.938 0.068
C17 #17 C7 #7 4.532 -0.043 0.011 -0.054 0.000 3.938 0.068
C17 #17 O14 #14 3.143 0.178 0.621 -0.443 0.000 3.771 0.068
H1 #18 N3 #3 3.209 -0.035 0.028 -0.063 -29.559 3.146 0.036
H1 #18 N8 #8 2.538 -0.017 0.024 -0.041 -37.641 2.602 0.017
H1 #18 C9 #9 3.248 -0.028 0.057 -0.085 12.589 3.403 0.031
H1 #18 N11 #11 2.493 0.252 0.578 -0.326 -42.609 3.146 0.036
H3 #19 N1 #1 3.239 -0.035 0.025 -0.059 -27.928 3.146 0.036
H3 #19 C9 #9 3.346 -0.031 0.039 -0.070 12.223 3.403 0.031
H3 #19 N11 #11 2.540 0.182 0.471 -0.289 -41.833 3.146 0.036
H3 #19 O12 #12 2.513 -0.018 0.013 -0.032 -24.925 2.443 0.019
H51 #20 C4 #4 2.968 -0.008 0.122 -0.131 33.373 3.299 0.033
H51 #20 C7 #7 2.805 0.041 0.223 -0.182 14.491 3.276 0.033
H51 #20 C10 #10 2.963 0.019 0.173 -0.154 14.990 3.403 0.031
H51 #20 C13 #13 2.468 0.486 0.900 -0.414 12.465 3.276 0.033
H51 #20 O14 #14 2.013 0.079 0.222 -0.142 -49.261 2.469 0.019
H52 #21 C4 #4 2.615 0.228 0.523 -0.296 37.794 3.299 0.033
H52 #21 C7 #7 3.433 -0.031 0.018 -0.049 11.875 3.276 0.033
H52 #21 C10 #10 3.239 -0.028 0.059 -0.086 13.733 3.403 0.031
H52 #21 O12 #12 2.508 -0.018 0.014 -0.032 -33.295 2.443 0.019
H52 #21 C13 #13 2.700 0.112 0.344 -0.232 11.412 3.276 0.033
H6 #22 N8 #8 2.823 0.208 0.477 -0.269 0.000 3.563 0.030
H6 #22 C9 #9 2.824 0.420 0.752 -0.332 0.000 3.793 0.025
H6 #22 C10 #10 3.093 0.103 0.288 -0.185 0.000 3.793 0.025
H6 #22 O14 #14 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035
H6 #22 C15 #15 2.988 0.081 0.269 -0.188 0.000 3.599 0.028
H6 #22 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H6 #22 H51 #20 2.944 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #22 H52 #21 2.393 0.025 0.141 -0.115 0.000 2.792 0.021
H71 #23 N5 #5 2.867 0.159 0.403 -0.244 0.000 3.563 0.030
H71 #23 C9 #9 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H71 #23 C10 #10 2.964 0.214 0.458 -0.243 0.000 3.793 0.025
H71 #23 C13 #13 2.757 0.327 0.642 -0.315 0.000 3.599 0.028
H71 #23 O14 #14 2.746 0.114 0.359 -0.245 0.000 3.325 0.035
H71 #23 C15 #15 3.141 0.015 0.151 -0.136 0.000 3.599 0.028
H71 #23 H51 #20 2.728 -0.021 0.028 -0.049 0.000 2.792 0.021
H71 #23 H6 #22 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H72 #24 N5 #5 3.488 -0.029 0.039 -0.068 0.000 3.563 0.030
H72 #24 C9 #9 3.852 -0.024 0.020 -0.044 0.000 3.793 0.025
H72 #24 C10 #10 3.311 0.013 0.132 -0.119 0.000 3.793 0.025
H72 #24 C13 #13 2.971 0.091 0.286 -0.195 0.000 3.599 0.028
H72 #24 C15 #15 2.852 0.195 0.449 -0.254 0.000 3.599 0.028
H72 #24 O16 #16 2.638 0.240 0.557 -0.317 0.000 3.325 0.035
H72 #24 H6 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022
H8 #25 N1 #1 2.548 0.172 0.455 -0.283 -31.430 3.146 0.036
H8 #25 C6 #6 3.424 -0.031 0.019 -0.050 14.426 3.276 0.033
H8 #25 C9 #9 3.266 -0.029 0.053 -0.082 11.128 3.403 0.031
H8 #25 H1 #18 2.343 -0.004 0.084 -0.088 24.974 2.614 0.022
H8 #25 H71 #23 2.471 0.002 0.096 -0.094 0.000 2.792 0.021
H8 #25 H72 #24 2.427 0.014 0.119 -0.105 0.000 2.792 0.021
H111 #26 N1 #1 3.271 -0.034 0.022 -0.056 -27.664 3.146 0.036
H111 #26 N3 #3 2.571 0.144 0.411 -0.267 -36.756 3.146 0.036
H111 #26 H3 #19 2.375 -0.009 0.072 -0.081 27.732 2.614 0.022
H112 #27 N1 #1 2.592 0.122 0.376 -0.253 -34.768 3.146 0.036
H112 #27 N3 #3 3.250 -0.034 0.024 -0.058 -29.193 3.146 0.036
H112 #27 H1 #18 2.325 0.000 0.092 -0.093 28.313 2.614 0.022
H13 #28 N5 #5 2.731 0.345 0.678 -0.333 0.000 3.563 0.030
H13 #28 C7 #7 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028
H13 #28 O16 #16 2.775 0.089 0.318 -0.228 0.000 3.325 0.035
H13 #28 C17 #17 2.672 0.497 0.883 -0.385 0.000 3.599 0.028
H13 #28 H51 #20 2.861 -0.021 0.015 -0.036 0.000 2.792 0.021
H13 #28 H52 #21 2.535 -0.009 0.070 -0.079 0.000 2.792 0.021
H13 #28 H6 #22 2.421 0.091 0.253 -0.163 0.000 2.970 0.022
H14 #29 N5 #5 3.528 -0.029 0.012 -0.041 -28.177 3.252 0.035
H14 #29 C6 #6 3.259 -0.033 0.035 -0.068 15.145 3.276 0.033
H14 #29 C15 #15 2.608 0.213 0.504 -0.290 10.494 3.276 0.033
H14 #29 C17 #17 2.766 0.063 0.261 -0.199 0.000 3.276 0.033
H14 #29 H13 #28 2.338 0.050 0.184 -0.134 0.000 2.792 0.021
H15 #30 C6 #6 2.950 0.106 0.310 -0.204 0.000 3.599 0.028
H15 #30 C7 #7 2.843 0.206 0.465 -0.259 0.000 3.599 0.028
H15 #30 O14 #14 2.663 0.205 0.503 -0.298 0.000 3.325 0.035
H15 #30 H71 #23 2.666 -0.004 0.083 -0.087 0.000 2.970 0.022
H15 #30 H72 #24 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H15 #30 H13 #28 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H15 #30 H14 #29 2.802 -0.021 0.020 -0.041 0.000 2.792 0.021
H16 #31 C13 #13 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033
H16 #31 C17 #17 2.472 0.475 0.885 -0.410 0.000 3.276 0.033
H16 #31 H15 #30 2.386 0.028 0.145 -0.118 0.000 2.792 0.021
H171 #32 C13 #13 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H171 #32 O14 #14 3.580 -0.030 0.014 -0.043 0.000 3.325 0.035
H171 #32 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H171 #32 H13 #28 2.493 0.048 0.183 -0.135 0.000 2.970 0.022
H171 #32 H15 #30 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H171 #32 H16 #31 2.775 -0.021 0.023 -0.044 0.000 2.792 0.021
H172 #33 C13 #13 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H172 #33 O14 #14 2.893 0.022 0.197 -0.175 0.000 3.325 0.035
H172 #33 O16 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H172 #33 H13 #28 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022
H172 #33 H14 #29 2.219 0.141 0.329 -0.188 0.000 2.792 0.021
H172 #33 H15 #30 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H173 #34 C13 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H173 #34 O16 #16 2.670 0.196 0.489 -0.293 0.000 3.325 0.035
H173 #34 H15 #30 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H173 #34 H16 #31 2.307 0.067 0.213 -0.146 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIYPUW
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 22
C3 #5 22 H21 #6 5 H22 #7 5 H31 #8 5
H32 #9 5 N1B #10 10 C2B #11 22 C3B #12 22
H21B #13 5 H22B #14 5 H31B #15 5 H32B #16 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 CONN N1 #3 NC=O C2 #4 CR3R
C3 #5 CR3R H21 #6 HC H22 #7 HC H31 #8 HC
H32 #9 HC N1B #10 NC=O C2B #11 CR3R C3B #12 CR3R
H21B #13 HC H22B #14 HC H31B #15 HC H32B #16 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.690 N1 #3 -0.358 C2 #4 -0.051
C3 #5 -0.051 H21 #6 0.100 H22 #7 0.100 H31 #8 0.100
H32 #9 0.100 N1B #10 -0.358 C2B #11 -0.051 C3B #12 -0.051
H21B #13 0.100 H22B #14 0.100 H31B #15 0.100 H32B #16 0.100
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 H21 #6 0.000 H22 #7 0.000 H31 #8 0.000
H32 #9 0.000 N1B #10 0.000 C2B #11 0.000 C3B #12 0.000
H21B #13 0.000 H22B #14 0.000 H31B #15 0.000 H32B #16 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.27500
Bond Stretching 1.51757
Angle Bending 1.58082
Out-of-Plane Bending -8.05645
Stretch-Bend -0.94943
Bond Torsion
Rotatable Bonds 17.15935
Ring Bonds 2.80351
Total Torsion 19.96286
Nonbonded
vdW Repulsion 14.05297
vdW Attraction -8.45351
Net vdW 5.59946
Electrostatic 2.62017
RMS gradient = 1.86E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.230 1.222 0.008 0.057 12.950
C1 #2 N1 #3 3 10 0 1.403 1.369 0.034 0.457 5.829
C1 #2 N1B #10 3 10 0 1.403 1.369 0.034 0.456 5.829
N1 #3 C2 #4 10 22 0 1.435 1.418 0.017 0.101 4.970
N1 #3 C3 #5 10 22 0 1.435 1.418 0.017 0.103 4.970
C2 #4 C3 #5 22 22 0 1.484 1.499 -0.015 0.068 3.969
C2 #4 H21 #6 22 5 0 1.080 1.082 -0.002 0.001 5.191
C2 #4 H22 #7 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #5 H31 #8 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3 #5 H32 #9 22 5 0 1.082 1.082 0.000 0.000 5.191
N1B #10 C2B #11 10 22 0 1.435 1.418 0.017 0.102 4.970
N1B #10 C3B #12 10 22 0 1.435 1.418 0.017 0.102 4.970
C2B #11 C3B #12 22 22 0 1.484 1.499 -0.015 0.068 3.969
C2B #11 H21B #13 22 5 0 1.080 1.082 -0.002 0.001 5.191
C2B #11 H22B #14 22 5 0 1.082 1.082 0.000 0.000 5.191
C3B #12 H31B #15 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3B #12 H32B #16 22 5 0 1.082 1.082 0.000 0.000 5.191
TOTAL BOND STRAIN ENERGY = 1.5176
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.697 127.152 -2.455 0.122 0.907
O1 C1 #2 N1B 7 3 10 0 124.698 127.152 -2.454 0.122 0.907
N1 C1 #2 N1B 10 3 10 0 110.606 114.923 -4.317 0.679 1.612
C1 N1 #3 C2 3 10 22 0 120.162 120.929 -0.767 0.013 0.975
C1 N1 #3 C3 3 10 22 0 120.162 120.929 -0.767 0.013 0.975
C2 N1 #3 C3 22 10 22 3 62.257 58.894 3.363 0.049 0.202
N1 C2 #4 C3 10 22 22 3 58.875 60.603 -1.728 0.012 0.184
N1 C2 #4 H21 10 22 5 0 113.310 113.806 -0.496 0.004 0.658
N1 C2 #4 H22 10 22 5 0 115.539 113.806 1.733 0.043 0.658
C3 C2 #4 H21 22 22 5 0 119.402 117.875 1.527 0.029 0.583
C3 C2 #4 H22 22 22 5 0 119.170 117.875 1.295 0.021 0.583
H21 C2 #4 H22 5 22 5 0 116.810 114.938 1.872 0.018 0.242
N1 C3 #5 C2 10 22 22 3 58.869 60.603 -1.734 0.012 0.184
N1 C3 #5 H31 10 22 5 0 113.305 113.806 -0.501 0.004 0.658
N1 C3 #5 H32 10 22 5 0 115.531 113.806 1.725 0.042 0.658
C2 C3 #5 H31 22 22 5 0 119.400 117.875 1.525 0.029 0.583
C2 C3 #5 H32 22 22 5 0 119.167 117.875 1.292 0.021 0.583
H31 C3 #5 H32 5 22 5 0 116.822 114.938 1.884 0.019 0.242
C1 N1B #10 C2B 3 10 22 0 120.162 120.929 -0.767 0.013 0.975
C1 N1B #10 C3B 3 10 22 0 120.162 120.929 -0.767 0.013 0.975
C2B N1B #10 C3B 22 10 22 3 62.255 58.894 3.361 0.049 0.202
N1B C2B #11 C3B 10 22 22 3 58.873 60.603 -1.730 0.012 0.184
N1B C2B #11 H21B 10 22 5 0 113.307 113.806 -0.499 0.004 0.658
N1B C2B #11 H22B 10 22 5 0 115.535 113.806 1.729 0.043 0.658
C3B C2B #11 H21B 22 22 5 0 119.405 117.875 1.530 0.030 0.583
C3B C2B #11 H22B 22 22 5 0 119.170 117.875 1.295 0.021 0.583
H21B C2B #11 H22B 5 22 5 0 116.812 114.938 1.874 0.018 0.242
N1B C3B #12 C2B 10 22 22 3 58.872 60.603 -1.731 0.012 0.184
N1B C3B #12 H31B 10 22 5 0 113.307 113.806 -0.499 0.004 0.658
N1B C3B #12 H32B 10 22 5 0 115.535 113.806 1.729 0.043 0.658
C2B C3B #12 H31B 22 22 5 0 119.401 117.875 1.526 0.029 0.583
C2B C3B #12 H32B 22 22 5 0 119.166 117.875 1.291 0.021 0.583
H31B C3B #12 H32B 5 22 5 0 116.819 114.938 1.881 0.019 0.242
TOTAL ANGLE STRAIN ENERGY = 1.5808
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.697 -2.455 0.008 -0.038 0.771
N1 C1 #2 O1 10 3 7 0 124.697 -2.455 0.034 -0.074 0.353
O1 C1 #2 N1B 7 3 10 0 124.698 -2.454 0.008 -0.038 0.771
N1B C1 #2 O1 10 3 7 0 124.698 -2.454 0.034 -0.074 0.353
N1 C1 #2 N1B 10 3 10 0 110.606 -4.317 0.034 -0.389 1.050
N1B C1 #2 N1 10 3 10 0 110.606 -4.317 0.034 -0.389 1.050
C1 N1 #3 C2 3 10 22 0 120.162 -0.767 0.034 -0.020 0.300
C2 N1 #3 C1 22 10 3 0 120.162 -0.767 0.017 -0.010 0.300
C1 N1 #3 C3 3 10 22 0 120.162 -0.767 0.034 -0.020 0.300
C3 N1 #3 C1 22 10 3 0 120.162 -0.767 0.017 -0.010 0.300
C2 N1 #3 C3 22 10 22 5 62.257 3.363 0.017 0.043 0.300
C3 N1 #3 C2 22 10 22 5 62.257 3.363 0.017 0.044 0.300
N1 C2 #4 C3 10 22 22 5 58.875 -1.728 0.017 -0.022 0.300
C3 C2 #4 N1 22 22 10 5 58.875 -1.728 -0.015 0.020 0.300
N1 C2 #4 H21 10 22 5 0 113.310 -0.496 0.017 -0.006 0.300
H21 C2 #4 N1 5 22 10 0 113.310 -0.496 -0.002 0.000 0.100
N1 C2 #4 H22 10 22 5 0 115.539 1.733 0.017 0.022 0.300
H22 C2 #4 N1 5 22 10 0 115.539 1.733 0.000 0.000 0.100
C3 C2 #4 H21 22 22 5 0 119.402 1.527 -0.015 -0.006 0.108
H21 C2 #4 C3 5 22 22 0 119.402 1.527 -0.002 -0.001 0.181
C3 C2 #4 H22 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108
H22 C2 #4 C3 5 22 22 0 119.170 1.295 0.000 0.000 0.181
H21 C2 #4 H22 5 22 5 0 116.810 1.872 -0.002 -0.002 0.254
H22 C2 #4 H21 5 22 5 0 116.810 1.872 0.000 0.000 0.254
N1 C3 #5 C2 10 22 22 5 58.869 -1.734 0.017 -0.023 0.300
C2 C3 #5 N1 22 22 10 5 58.869 -1.734 -0.015 0.020 0.300
N1 C3 #5 H31 10 22 5 0 113.305 -0.501 0.017 -0.007 0.300
H31 C3 #5 N1 5 22 10 0 113.305 -0.501 -0.002 0.000 0.100
N1 C3 #5 H32 10 22 5 0 115.531 1.725 0.017 0.022 0.300
H32 C3 #5 N1 5 22 10 0 115.531 1.725 0.000 0.000 0.100
C2 C3 #5 H31 22 22 5 0 119.400 1.525 -0.015 -0.006 0.108
H31 C3 #5 C2 5 22 22 0 119.400 1.525 -0.002 -0.001 0.181
C2 C3 #5 H32 22 22 5 0 119.167 1.292 -0.015 -0.005 0.108
H32 C3 #5 C2 5 22 22 0 119.167 1.292 0.000 0.000 0.181
H31 C3 #5 H32 5 22 5 0 116.822 1.884 -0.002 -0.002 0.254
H32 C3 #5 H31 5 22 5 0 116.822 1.884 0.000 0.000 0.254
C1 N1B #10 C2B 3 10 22 0 120.162 -0.767 0.034 -0.020 0.300
C2B N1B #10 C1 22 10 3 0 120.162 -0.767 0.017 -0.010 0.300
C1 N1B #10 C3B 3 10 22 0 120.162 -0.767 0.034 -0.020 0.300
C3B N1B #10 C1 22 10 3 0 120.162 -0.767 0.017 -0.010 0.300
C2B N1B #10 C3B 22 10 22 5 62.255 3.361 0.017 0.043 0.300
C3B N1B #10 C2B 22 10 22 5 62.255 3.361 0.017 0.044 0.300
N1B C2B #11 C3B 10 22 22 5 58.873 -1.730 0.017 -0.022 0.300
C3B C2B #11 N1B 22 22 10 5 58.873 -1.730 -0.015 0.020 0.300
N1B C2B #11 H21B 10 22 5 0 113.307 -0.499 0.017 -0.006 0.300
H21B C2B #11 N1B 5 22 10 0 113.307 -0.499 -0.002 0.000 0.100
N1B C2B #11 H22B 10 22 5 0 115.535 1.729 0.017 0.022 0.300
H22B C2B #11 N1B 5 22 10 0 115.535 1.729 0.000 0.000 0.100
C3B C2B #11 H21B 22 22 5 0 119.405 1.530 -0.015 -0.006 0.108
H21B C2B #11 C3B 5 22 22 0 119.405 1.530 -0.002 -0.001 0.181
C3B C2B #11 H22B 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108
H22B C2B #11 C3B 5 22 22 0 119.170 1.295 0.000 0.000 0.181
H21B C2B #11 H22B 5 22 5 0 116.812 1.874 -0.002 -0.002 0.254
H22B C2B #11 H21B 5 22 5 0 116.812 1.874 0.000 0.000 0.254
N1B C3B #12 C2B 10 22 22 5 58.872 -1.731 0.017 -0.022 0.300
C2B C3B #12 N1B 22 22 10 5 58.872 -1.731 -0.015 0.020 0.300
N1B C3B #12 H31B 10 22 5 0 113.307 -0.499 0.017 -0.006 0.300
H31B C3B #12 N1B 5 22 10 0 113.307 -0.499 -0.002 0.000 0.100
N1B C3B #12 H32B 10 22 5 0 115.535 1.729 0.017 0.022 0.300
H32B C3B #12 N1B 5 22 10 0 115.535 1.729 0.000 0.000 0.100
C2B C3B #12 H31B 22 22 5 0 119.401 1.526 -0.015 -0.006 0.108
H31B C3B #12 C2B 5 22 22 0 119.401 1.526 -0.002 -0.001 0.181
C2B C3B #12 H32B 22 22 5 0 119.166 1.291 -0.015 -0.005 0.108
H32B C3B #12 C2B 5 22 22 0 119.166 1.291 0.000 0.000 0.181
H31B C3B #12 H32B 5 22 5 0 116.819 1.881 -0.002 -0.002 0.254
H32B C3B #12 H31B 5 22 5 0 116.819 1.881 0.000 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9494
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N1B #10 7 3 10 10 0.000 0.000 0.113
O1 C1 N1B N1 #3 7 3 10 10 0.000 0.000 0.113
N1 C1 N1B O1 #1 10 3 10 7 0.000 0.000 0.113
C1 N1 C2 C3 #5 3 10 22 22 -55.970 -1.374 -0.020
C1 N1 C3 C2 #4 3 10 22 22 55.970 -1.373 -0.020
C2 N1 C3 C1 #2 22 10 22 3 -54.058 -1.281 -0.020
C1 N1B C2B C3B #12 3 10 22 22 -55.970 -1.373 -0.020
C1 N1B C3B C2B #11 3 10 22 22 55.969 -1.373 -0.020
C2B N1B C3B C1 #2 22 10 22 3 -54.059 -1.281 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -8.0565
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 7 3 10 22 0 -36.717 2.145 0.000 6.000 0.000
O1 C1 #2 N1 #3 C3 7 3 10 22 0 36.723 2.145 0.000 6.000 0.000
O1 C1 #2 N1B #10 C2B 7 3 10 22 0 -36.720 2.145 0.000 6.000 0.000
O1 C1 #2 N1B #10 C3B 7 3 10 22 0 36.719 2.145 0.000 6.000 0.000
C1 N1 #3 C2 #4 C3 3 10 22 22 0 110.545 0.000 0.000 0.000 0.000
C1 N1 #3 C2 #4 H21 3 10 22 5 0 -138.091 0.000 0.000 0.000 0.000
C1 N1 #3 C2 #4 H22 3 10 22 5 0 0.515 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 C2 3 10 22 22 0 -110.546 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 H31 3 10 22 5 0 138.092 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 H32 3 10 22 5 0 -0.518 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 C3B 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 H21B 3 10 22 5 0 -138.087 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 H22B 3 10 22 5 0 0.514 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 C2B 3 10 22 22 0 -110.545 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 H31B 3 10 22 5 0 138.092 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 H32B 3 10 22 5 0 -0.519 0.000 0.000 0.000 0.000
N1 C1 #2 N1B #10 C2B 10 3 10 22 0 143.282 2.145 0.000 6.000 0.000
N1 C1 #2 N1B #10 C3B 10 3 10 22 0 -143.279 2.145 0.000 6.000 0.000
N1 C2 #4 C3 #5 H31 10 22 22 5 0 100.963 0.182 0.000 0.000 0.236
N1 C2 #4 C3 #5 H32 10 22 22 5 0 -103.859 0.196 0.000 0.000 0.236
N1 C3 #5 C2 #4 H21 10 22 22 5 0 -100.971 0.182 0.000 0.000 0.236
N1 C3 #5 C2 #4 H22 10 22 22 5 0 103.869 0.196 0.000 0.000 0.236
C2 N1 #3 C1 #2 N1B 22 10 3 10 0 143.281 2.145 0.000 6.000 0.000
C2 N1 #3 C3 #5 H31 22 10 22 5 0 -111.363 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #5 H32 22 10 22 5 0 110.028 0.000 0.000 0.000 0.000
C3 N1 #3 C1 #2 N1B 22 10 3 10 0 -143.279 2.145 0.000 6.000 0.000
C3 N1 #3 C2 #4 H21 22 10 22 5 0 111.364 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #4 H22 22 10 22 5 0 -110.030 0.000 0.000 0.000 0.000
H21 C2 #4 C3 #5 H31 5 22 22 5 0 -0.008 0.236 0.000 0.000 0.236
H21 C2 #4 C3 #5 H32 5 22 22 5 0 155.170 0.086 0.000 0.000 0.236
H22 C2 #4 C3 #5 H31 5 22 22 5 0 -155.168 0.086 0.000 0.000 0.236
H22 C2 #4 C3 #5 H32 5 22 22 5 0 0.011 0.236 0.000 0.000 0.236
N1B C2B #11 C3B #12 H31B 10 22 22 5 0 100.967 0.182 0.000 0.000 0.236
N1B C2B #11 C3B #12 H32B 10 22 22 5 0 -103.865 0.196 0.000 0.000 0.236
N1B C3B #12 C2B #11 H21B 10 22 22 5 0 -100.966 0.182 0.000 0.000 0.236
N1B C3B #12 C2B #11 H22B 10 22 22 5 0 103.864 0.196 0.000 0.000 0.236
C2B N1B #10 C3B #12 H31B 22 10 22 5 0 -111.363 0.000 0.000 0.000 0.000
C2B N1B #10 C3B #12 H32B 22 10 22 5 0 110.026 0.000 0.000 0.000 0.000
C3B N1B #10 C2B #11 H21B 22 10 22 5 0 111.368 0.000 0.000 0.000 0.000
C3B N1B #10 C2B #11 H22B 22 10 22 5 0 -110.031 0.000 0.000 0.000 0.000
H21B C2B #11 C3B #12 H31B 5 22 22 5 0 0.001 0.236 0.000 0.000 0.236
H21B C2B #11 C3B #12 H32B 5 22 22 5 0 155.169 0.086 0.000 0.000 0.236
H22B C2B #11 C3B #12 H31B 5 22 22 5 0 -155.170 0.086 0.000 0.000 0.236
H22B C2B #11 C3B #12 H32B 5 22 22 5 0 -0.001 0.236 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 19.9629
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.379 5.599 14.053 -8.454 2.620 17.159
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C3 #5 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
H21 #6 C1 #2 3.293 -0.010 0.094 -0.104 5.141 3.633 0.027
H22 #7 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H22 #7 C1 #2 2.617 0.703 1.160 -0.457 6.442 3.633 0.027
H31 #8 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H31 #8 H21 #6 2.545 0.026 0.144 -0.118 0.960 2.970 0.022
H31 #8 H22 #7 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32 #9 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H32 #9 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H32 #9 H21 #6 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32 #9 H22 #7 2.539 0.028 0.148 -0.120 0.962 2.970 0.022
N1B #10 C2 #4 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
N1B #10 C3 #5 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
N1B #10 H22 #7 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
N1B #10 H32 #9 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
C2B #11 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C2B #11 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
C3B #12 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C3B #12 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
H21B #13 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H22B #14 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H22B #14 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H22B #14 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
H31B #15 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H31B #15 H21B #13 2.545 0.026 0.144 -0.118 0.960 2.970 0.022
H31B #15 H22B #14 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32B #16 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H32B #16 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H32B #16 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
H32B #16 H21B #13 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32B #16 H22B #14 2.539 0.028 0.148 -0.120 0.962 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DIZPUX
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 N1 #2 34 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1
C7 #9 2 C8 #10 2 C9 #11 3 C10 #12 1
H11 #13 36 H12 #14 36 H1 #15 5 H21 #16 5
H22 #17 5 H31 #18 5 H32 #19 5 H4 #20 5
H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5
H7 #25 5 H101 #26 5 H102 #27 5 H103 #28 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR N1 #2 NR+ C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR
C7 #9 C=C C8 #10 C=C C9 #11 C=OR C10 #12 CR
H11 #13 HNR+ H12 #14 HNR+ H1 #15 HC H21 #16 HC
H22 #17 HC H31 #18 HC H32 #19 HC H4 #20 HC
H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC
H7 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 N1 #2 -0.906 C1 #3 0.641 C2 #4 0.000
C3 #5 0.000 C4 #6 0.503 C5 #7 0.000 C6 #8 0.138
C7 #9 -0.288 C8 #10 -0.124 C9 #11 0.495 C10 #12 0.061
H11 #13 0.450 H12 #14 0.450 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H7 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 1.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H11 #13 0.000 H12 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H7 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.74056
Bond Stretching 2.00561
Angle Bending 9.81083
Out-of-Plane Bending 0.01554
Stretch-Bend 0.02077
Bond Torsion
Rotatable Bonds -1.06641
Ring Bonds 1.08984
Total Torsion 0.02343
Nonbonded
vdW Repulsion 44.39511
vdW Attraction -27.35226
Net vdW 17.04285
Electrostatic -19.17847
RMS gradient = 1.49E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C9 #11 7 3 0 1.230 1.222 0.008 0.061 12.950
N1 #2 C1 #3 34 1 0 1.502 1.480 0.022 0.128 3.844
N1 #2 C4 #6 34 1 0 1.490 1.480 0.010 0.027 3.844
N1 #2 H11 #13 34 36 0 1.029 1.028 0.001 0.000 6.163
N1 #2 H12 #14 34 36 0 1.029 1.028 0.001 0.000 6.163
C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.227 4.258
C1 #3 C8 #10 1 2 0 1.510 1.482 0.028 0.247 4.539
C1 #3 H1 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 C3 #5 1 1 0 1.528 1.508 0.020 0.118 4.258
C2 #4 H21 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #4 H22 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #5 C4 #6 1 1 0 1.520 1.508 0.012 0.047 4.258
C3 #5 H31 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #5 H32 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C4 #6 C5 #7 1 1 0 1.530 1.508 0.022 0.148 4.258
C4 #6 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.179 4.258
C5 #7 H51 #21 1 5 0 1.098 1.093 0.005 0.009 4.766
C5 #7 H52 #22 1 5 0 1.098 1.093 0.005 0.009 4.766
C6 #8 C7 #9 1 2 0 1.505 1.482 0.023 0.164 4.539
C6 #8 H61 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #8 H62 #24 1 5 0 1.098 1.093 0.005 0.010 4.766
C7 #9 C8 #10 2 2 0 1.348 1.333 0.015 0.154 9.505
C7 #9 H7 #25 2 5 0 1.091 1.083 0.008 0.023 5.170
C8 #10 C9 #11 2 3 1 1.503 1.468 0.035 0.367 4.565
C9 #11 C10 #12 3 1 0 1.507 1.492 0.015 0.066 4.190
C10 #12 H101 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #12 H102 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H103 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.0056
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C4 1 34 1 0 106.866 112.251 -5.385 0.569 0.862
C1 N1 #2 H11 1 34 36 0 108.662 111.206 -2.544 0.083 0.576
C1 N1 #2 H12 1 34 36 0 111.130 111.206 -0.076 0.000 0.576
C4 N1 #2 H11 1 34 36 0 110.352 111.206 -0.854 0.009 0.576
C4 N1 #2 H12 1 34 36 0 113.687 111.206 2.481 0.076 0.576
H11 N1 #2 H12 36 34 36 0 106.088 107.787 -1.699 0.037 0.578
N1 C1 #3 C2 34 1 1 0 103.338 106.493 -3.155 0.263 1.179
N1 C1 #3 C8 34 1 2 0 111.077 111.817 -0.740 0.013 1.066
N1 C1 #3 H1 34 1 5 0 105.487 106.224 -0.737 0.010 0.872
C2 C1 #3 C8 1 1 2 0 113.458 109.445 4.013 0.253 0.736
C2 C1 #3 H1 1 1 5 0 109.444 110.549 -1.105 0.017 0.636
C8 C1 #3 H1 2 1 5 0 113.291 110.292 2.999 0.122 0.632
C1 C2 #4 C3 1 1 1 0 106.737 109.608 -2.871 0.157 0.851
C1 C2 #4 H21 1 1 5 0 112.736 110.549 2.187 0.066 0.636
C1 C2 #4 H22 1 1 5 0 110.210 110.549 -0.339 0.002 0.636
C3 C2 #4 H21 1 1 5 0 111.394 110.549 0.845 0.010 0.636
C3 C2 #4 H22 1 1 5 0 109.508 110.549 -1.041 0.015 0.636
H21 C2 #4 H22 5 1 5 0 106.266 108.836 -2.570 0.076 0.516
C2 C3 #5 C4 1 1 1 0 106.125 109.608 -3.483 0.232 0.851
C2 C3 #5 H31 1 1 5 0 112.394 110.549 1.845 0.047 0.636
C2 C3 #5 H32 1 1 5 0 108.903 110.549 -1.646 0.038 0.636
C4 C3 #5 H31 1 1 5 0 113.037 110.549 2.488 0.085 0.636
C4 C3 #5 H32 1 1 5 0 109.534 110.549 -1.015 0.014 0.636
H31 C3 #5 H32 5 1 5 0 106.799 108.836 -2.037 0.048 0.516
N1 C4 #6 C3 34 1 1 0 102.689 106.493 -3.804 0.384 1.179
N1 C4 #6 C5 34 1 1 0 110.047 106.493 3.554 0.318 1.179
N1 C4 #6 H4 34 1 5 0 106.871 106.224 0.647 0.008 0.872
C3 C4 #6 C5 1 1 1 0 115.627 109.608 6.019 0.647 0.851
C3 C4 #6 H4 1 1 5 0 111.571 110.549 1.022 0.014 0.636
C5 C4 #6 H4 1 1 5 0 109.512 110.549 -1.037 0.015 0.636
C4 C5 #7 C6 1 1 1 0 117.625 109.608 8.017 1.132 0.851
C4 C5 #7 H51 1 1 5 0 107.612 110.549 -2.937 0.123 0.636
C4 C5 #7 H52 1 1 5 0 109.122 110.549 -1.427 0.029 0.636
C6 C5 #7 H51 1 1 5 0 107.119 110.549 -3.430 0.168 0.636
C6 C5 #7 H52 1 1 5 0 108.947 110.549 -1.602 0.036 0.636
H51 C5 #7 H52 5 1 5 0 105.767 108.836 -3.069 0.109 0.516
C5 C6 #8 C7 1 1 2 0 117.248 109.445 7.803 0.929 0.736
C5 C6 #8 H61 1 1 5 0 110.732 110.549 0.183 0.000 0.636
C5 C6 #8 H62 1 1 5 0 106.809 110.549 -3.740 0.200 0.636
C7 C6 #8 H61 2 1 5 0 108.915 110.292 -1.377 0.027 0.632
C7 C6 #8 H62 2 1 5 0 107.150 110.292 -3.142 0.140 0.632
H61 C6 #8 H62 5 1 5 0 105.237 108.836 -3.599 0.150 0.516
C6 C7 #9 C8 1 2 2 0 126.845 122.141 4.704 0.315 0.672
C6 C7 #9 H7 1 2 5 0 113.061 120.108 -7.047 0.509 0.446
C8 C7 #9 H7 2 2 5 0 120.078 121.004 -0.926 0.010 0.535
C1 C8 #10 C7 1 2 2 0 124.986 122.141 2.845 0.117 0.672
C1 C8 #10 C9 1 2 3 1 114.072 116.104 -2.032 0.064 0.698
C7 C8 #10 C9 2 2 3 1 120.934 111.297 9.637 1.035 0.545
O1 C9 #11 C8 7 3 2 1 118.133 122.623 -4.490 0.427 0.936
O1 C9 #11 C10 7 3 1 0 121.406 124.410 -3.004 0.189 0.938
C8 C9 #11 C10 2 3 1 1 120.447 116.853 3.594 0.305 1.106
C9 C10 #12 H101 3 1 5 0 109.104 108.385 0.719 0.007 0.650
C9 C10 #12 H102 3 1 5 0 109.991 108.385 1.606 0.036 0.650
C9 C10 #12 H103 3 1 5 0 110.508 108.385 2.123 0.063 0.650
H101 C10 #12 H102 5 1 5 0 108.803 108.836 -0.033 0.000 0.516
H101 C10 #12 H103 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
H102 C10 #12 H103 5 1 5 0 110.798 108.836 1.962 0.043 0.516
TOTAL ANGLE STRAIN ENERGY = 9.8108
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C4 1 34 1 0 106.866 -5.385 0.022 -0.060 0.202
C4 N1 #2 C1 1 34 1 0 106.866 -5.385 0.010 -0.027 0.202
C1 N1 #2 H11 1 34 36 0 108.662 -2.544 0.022 -0.022 0.160
H11 N1 #2 C1 36 34 1 0 108.662 -2.544 0.001 0.000 -0.009
C1 N1 #2 H12 1 34 36 0 111.130 -0.076 0.022 -0.001 0.160
H12 N1 #2 C1 36 34 1 0 111.130 -0.076 0.001 0.000 -0.009
C4 N1 #2 H11 1 34 36 0 110.352 -0.854 0.010 -0.003 0.160
H11 N1 #2 C4 36 34 1 0 110.352 -0.854 0.001 0.000 -0.009
C4 N1 #2 H12 1 34 36 0 113.687 2.481 0.010 0.010 0.160
H12 N1 #2 C4 36 34 1 0 113.687 2.481 0.001 0.000 -0.009
H11 N1 #2 H12 36 34 36 0 106.088 -1.699 0.001 0.000 0.087
H12 N1 #2 H11 36 34 36 0 106.088 -1.699 0.001 0.000 0.087
N1 C1 #3 C2 34 1 1 0 103.338 -3.155 0.022 -0.076 0.436
C2 C1 #3 N1 1 1 34 0 103.338 -3.155 0.028 -0.052 0.236
N1 C1 #3 C8 34 1 2 0 111.077 -0.740 0.022 -0.012 0.300
C8 C1 #3 N1 2 1 34 0 111.077 -0.740 0.028 -0.016 0.300
N1 C1 #3 H1 34 1 5 0 105.487 -0.737 0.022 -0.014 0.342
H1 C1 #3 N1 5 1 34 0 105.487 -0.737 0.001 0.000 -0.003
C2 C1 #3 C8 1 1 2 0 113.458 4.013 0.028 0.038 0.136
C8 C1 #3 C2 2 1 1 0 113.458 4.013 0.028 0.056 0.197
C2 C1 #3 H1 1 1 5 0 109.444 -1.105 0.028 -0.018 0.227
H1 C1 #3 C2 5 1 1 0 109.444 -1.105 0.001 0.000 0.070
C8 C1 #3 H1 2 1 5 0 113.291 2.999 0.028 0.050 0.234
H1 C1 #3 C8 5 1 2 0 113.291 2.999 0.001 0.000 0.088
C1 C2 #4 C3 1 1 1 0 106.737 -2.871 0.028 -0.042 0.206
C3 C2 #4 C1 1 1 1 0 106.737 -2.871 0.020 -0.030 0.206
C1 C2 #4 H21 1 1 5 0 112.736 2.187 0.028 0.035 0.227
H21 C2 #4 C1 5 1 1 0 112.736 2.187 0.003 0.001 0.070
C1 C2 #4 H22 1 1 5 0 110.210 -0.339 0.028 -0.005 0.227
H22 C2 #4 C1 5 1 1 0 110.210 -0.339 0.004 0.000 0.070
C3 C2 #4 H21 1 1 5 0 111.394 0.845 0.020 0.010 0.227
H21 C2 #4 C3 5 1 1 0 111.394 0.845 0.003 0.000 0.070
C3 C2 #4 H22 1 1 5 0 109.508 -1.041 0.020 -0.012 0.227
H22 C2 #4 C3 5 1 1 0 109.508 -1.041 0.004 -0.001 0.070
H21 C2 #4 H22 5 1 5 0 106.266 -2.570 0.003 -0.002 0.115
H22 C2 #4 H21 5 1 5 0 106.266 -2.570 0.004 -0.003 0.115
C2 C3 #5 C4 1 1 1 0 106.125 -3.483 0.020 -0.036 0.206
C4 C3 #5 C2 1 1 1 0 106.125 -3.483 0.012 -0.023 0.206
C2 C3 #5 H31 1 1 5 0 112.394 1.845 0.020 0.021 0.227
H31 C3 #5 C2 5 1 1 0 112.394 1.845 0.002 0.000 0.070
C2 C3 #5 H32 1 1 5 0 108.903 -1.646 0.020 -0.019 0.227
H32 C3 #5 C2 5 1 1 0 108.903 -1.646 0.004 -0.001 0.070
C4 C3 #5 H31 1 1 5 0 113.037 2.488 0.012 0.018 0.227
H31 C3 #5 C4 5 1 1 0 113.037 2.488 0.002 0.001 0.070
C4 C3 #5 H32 1 1 5 0 109.534 -1.015 0.012 -0.007 0.227
H32 C3 #5 C4 5 1 1 0 109.534 -1.015 0.004 -0.001 0.070
H31 C3 #5 H32 5 1 5 0 106.799 -2.037 0.002 -0.001 0.115
H32 C3 #5 H31 5 1 5 0 106.799 -2.037 0.004 -0.003 0.115
N1 C4 #6 C3 34 1 1 0 102.689 -3.804 0.010 -0.042 0.436
C3 C4 #6 N1 1 1 34 0 102.689 -3.804 0.012 -0.028 0.236
N1 C4 #6 C5 34 1 1 0 110.047 3.554 0.010 0.039 0.436
C5 C4 #6 N1 1 1 34 0 110.047 3.554 0.022 0.047 0.236
N1 C4 #6 H4 34 1 5 0 106.871 0.647 0.010 0.006 0.342
H4 C4 #6 N1 5 1 34 0 106.871 0.647 0.002 0.000 -0.003
C3 C4 #6 C5 1 1 1 0 115.627 6.019 0.012 0.039 0.206
C5 C4 #6 C3 1 1 1 0 115.627 6.019 0.022 0.070 0.206
C3 C4 #6 H4 1 1 5 0 111.571 1.022 0.012 0.007 0.227
H4 C4 #6 C3 5 1 1 0 111.571 1.022 0.002 0.000 0.070
C5 C4 #6 H4 1 1 5 0 109.512 -1.037 0.022 -0.013 0.227
H4 C4 #6 C5 5 1 1 0 109.512 -1.037 0.002 0.000 0.070
C4 C5 #7 C6 1 1 1 0 117.625 8.017 0.022 0.093 0.206
C6 C5 #7 C4 1 1 1 0 117.625 8.017 0.025 0.103 0.206
C4 C5 #7 H51 1 1 5 0 107.612 -2.937 0.022 -0.038 0.227
H51 C5 #7 C4 5 1 1 0 107.612 -2.937 0.005 -0.003 0.070
C4 C5 #7 H52 1 1 5 0 109.122 -1.427 0.022 -0.018 0.227
H52 C5 #7 C4 5 1 1 0 109.122 -1.427 0.005 -0.001 0.070
C6 C5 #7 H51 1 1 5 0 107.119 -3.430 0.025 -0.048 0.227
H51 C5 #7 C6 5 1 1 0 107.119 -3.430 0.005 -0.003 0.070
C6 C5 #7 H52 1 1 5 0 108.947 -1.602 0.025 -0.023 0.227
H52 C5 #7 C6 5 1 1 0 108.947 -1.602 0.005 -0.001 0.070
H51 C5 #7 H52 5 1 5 0 105.767 -3.069 0.005 -0.005 0.115
H52 C5 #7 H51 5 1 5 0 105.767 -3.069 0.005 -0.005 0.115
C5 C6 #8 C7 1 1 2 0 117.248 7.803 0.025 0.066 0.136
C7 C6 #8 C5 2 1 1 0 117.248 7.803 0.023 0.089 0.197
C5 C6 #8 H61 1 1 5 0 110.732 0.183 0.025 0.003 0.227
H61 C6 #8 C5 5 1 1 0 110.732 0.183 0.003 0.000 0.070
C5 C6 #8 H62 1 1 5 0 106.809 -3.740 0.025 -0.053 0.227
H62 C6 #8 C5 5 1 1 0 106.809 -3.740 0.005 -0.004 0.070
C7 C6 #8 H61 2 1 5 0 108.915 -1.377 0.023 -0.019 0.234
H61 C6 #8 C7 5 1 2 0 108.915 -1.377 0.003 -0.001 0.088
C7 C6 #8 H62 2 1 5 0 107.150 -3.142 0.023 -0.042 0.234
H62 C6 #8 C7 5 1 2 0 107.150 -3.142 0.005 -0.004 0.088
H61 C6 #8 H62 5 1 5 0 105.237 -3.599 0.003 -0.003 0.115
H62 C6 #8 H61 5 1 5 0 105.237 -3.599 0.005 -0.006 0.115
C6 C7 #9 C8 1 2 2 0 126.845 4.704 0.023 0.055 0.203
C8 C7 #9 C6 2 2 1 0 126.845 4.704 0.015 0.037 0.207
C6 C7 #9 H7 1 2 5 0 113.061 -7.047 0.023 -0.087 0.215
H7 C7 #9 C6 5 2 1 0 113.061 -7.047 0.008 -0.018 0.128
C8 C7 #9 H7 2 2 5 0 120.078 -0.926 0.015 -0.007 0.207
H7 C7 #9 C8 5 2 2 0 120.078 -0.926 0.008 -0.003 0.157
C1 C8 #10 C7 1 2 2 0 124.986 2.845 0.028 0.041 0.203
C7 C8 #10 C1 2 2 1 0 124.986 2.845 0.015 0.023 0.207
C1 C8 #10 C9 1 2 3 2 114.072 -2.032 0.028 -0.035 0.244
C9 C8 #10 C1 3 2 1 2 114.072 -2.032 0.035 -0.052 0.292
C7 C8 #10 C9 2 2 3 2 120.934 9.637 0.015 0.057 0.155
C9 C8 #10 C7 3 2 2 2 120.934 9.637 0.035 0.094 0.112
O1 C9 #11 C8 7 3 2 1 118.133 -4.490 0.008 -0.073 0.794
C8 C9 #11 O1 2 3 7 1 118.133 -4.490 0.035 -0.083 0.214
O1 C9 #11 C10 7 3 1 0 121.406 -3.004 0.008 -0.053 0.856
C10 C9 #11 O1 1 3 7 0 121.406 -3.004 0.015 -0.017 0.154
C8 C9 #11 C10 2 3 1 2 120.447 3.594 0.035 0.128 0.409
C10 C9 #11 C8 1 3 2 2 120.447 3.594 0.015 0.033 0.246
C9 C10 #12 H101 3 1 5 0 109.104 0.719 0.015 0.004 0.157
H101 C10 #12 C9 5 1 3 0 109.104 0.719 0.001 0.000 0.115
C9 C10 #12 H102 3 1 5 0 109.991 1.606 0.015 0.009 0.157
H102 C10 #12 C9 5 1 3 0 109.991 1.606 0.000 0.000 0.115
C9 C10 #12 H103 3 1 5 0 110.508 2.123 0.015 0.013 0.157
H103 C10 #12 C9 5 1 3 0 110.508 2.123 0.000 0.000 0.115
H101 C10 #12 H102 5 1 5 0 108.803 -0.033 0.001 0.000 0.115
H102 C10 #12 H101 5 1 5 0 108.803 -0.033 0.000 0.000 0.115
H101 C10 #12 H103 5 1 5 0 107.573 -1.263 0.001 0.000 0.115
H103 C10 #12 H101 5 1 5 0 107.573 -1.263 0.000 0.000 0.115
H102 C10 #12 H103 5 1 5 0 110.798 1.962 0.000 0.000 0.115
H103 C10 #12 H102 5 1 5 0 110.798 1.962 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0208
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C6 C7 C8 H7 #25 1 2 2 5 1.336 0.001 0.013
C6 C7 H7 C8 #10 1 2 5 2 -1.162 0.000 0.013
C8 C7 H7 C6 #8 2 2 5 1 1.236 0.000 0.013
C1 C8 C7 C9 #11 1 2 2 3 0.940 0.001 0.026
C1 C8 C9 C7 #9 1 2 3 2 -0.843 0.000 0.026
C7 C8 C9 C1 #3 2 2 3 1 0.898 0.000 0.026
O1 C9 C8 C10 #12 7 3 2 1 1.168 0.004 0.138
O1 C9 C10 C8 #10 7 3 1 2 -1.206 0.004 0.138
C8 C9 C10 O1 #1 2 3 1 7 1.194 0.004 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0155
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C9 #11 C8 #10 C1 7 3 2 1 1 16.127 -0.501 -0.401 2.028 -0.318
O1 C9 #11 C8 #10 C7 7 3 2 2 1 -162.890 0.179 0.362 1.978 0.000
O1 C9 #11 C10 #12 H101 7 3 1 5 0 -15.820 0.800 0.659 -1.407 0.308
O1 C9 #11 C10 #12 H102 7 3 1 5 0 103.454 -0.824 0.659 -1.407 0.308
O1 C9 #11 C10 #12 H103 7 3 1 5 0 -133.898 -0.361 0.659 -1.407 0.308
N1 C1 #3 C2 #4 C3 34 1 1 1 5 -14.335 1.446 0.200 -0.800 1.500
N1 C1 #3 C2 #4 H21 34 1 1 5 0 -136.952 0.073 0.692 -0.530 0.278
N1 C1 #3 C2 #4 H22 34 1 1 5 0 104.500 -0.003 0.692 -0.530 0.278
N1 C1 #3 C8 #10 C7 34 1 2 2 0 56.875 -0.004 0.000 0.000 -0.650
N1 C1 #3 C8 #10 C9 34 1 2 3 2 -122.095 0.000 0.000 0.000 0.000
N1 C4 #6 C3 #5 C2 34 1 1 1 5 28.487 0.815 0.200 -0.800 1.500
N1 C4 #6 C3 #5 H31 34 1 1 5 0 152.121 0.048 0.692 -0.530 0.278
N1 C4 #6 C3 #5 H32 34 1 1 5 0 -88.926 -0.046 0.692 -0.530 0.278
N1 C4 #6 C5 #7 C6 34 1 1 1 0 -70.407 0.099 -0.647 0.550 0.590
N1 C4 #6 C5 #7 H51 34 1 1 5 0 168.614 0.010 0.692 -0.530 0.278
N1 C4 #6 C5 #7 H52 34 1 1 5 0 54.296 0.205 0.692 -0.530 0.278
C1 N1 #2 C4 #6 C3 1 34 1 1 5 -38.719 0.055 0.000 0.000 0.198
C1 N1 #2 C4 #6 C5 1 34 1 1 0 84.929 0.092 0.000 0.000 0.250
C1 N1 #2 C4 #6 H4 1 34 1 5 0 -156.241 0.084 0.000 0.000 0.247
C1 C2 #4 C3 #5 C4 1 1 1 1 5 -8.734 1.199 0.144 -0.547 1.126
C1 C2 #4 C3 #5 H31 1 1 1 5 0 -132.769 -0.001 0.639 -0.630 0.264
C1 C2 #4 C3 #5 H32 1 1 1 5 0 109.100 -0.105 0.639 -0.630 0.264
C1 C8 #10 C7 #9 C6 1 2 2 1 0 1.077 -0.399 -0.403 12.000 0.000
C1 C8 #10 C7 #9 H7 1 2 2 5 0 179.532 0.001 0.000 12.000 0.000
C1 C8 #10 C9 #11 C10 1 2 3 1 1 -165.227 0.209 0.136 1.798 0.630
C2 C1 #3 N1 #2 C4 1 1 34 1 5 33.175 0.083 0.000 0.000 0.198
C2 C1 #3 N1 #2 H11 1 1 34 36 0 -85.902 0.074 0.000 0.000 0.187
C2 C1 #3 N1 #2 H12 1 1 34 36 0 157.732 0.057 0.000 0.000 0.187
C2 C1 #3 C8 #10 C7 1 1 2 2 0 -59.022 -0.173 -0.494 0.274 -0.630
C2 C1 #3 C8 #10 C9 1 1 2 3 2 122.008 0.000 0.000 0.000 0.000
C2 C3 #5 C4 #6 C5 1 1 1 1 0 -91.362 0.909 0.103 0.681 0.332
C2 C3 #5 C4 #6 H4 1 1 1 5 0 142.624 0.015 0.639 -0.630 0.264
C3 C2 #4 C1 #3 C8 1 1 1 2 0 106.048 0.807 -0.295 0.438 0.584
C3 C2 #4 C1 #3 H1 1 1 1 5 0 -126.342 -0.022 0.639 -0.630 0.264
C3 C4 #6 N1 #2 H11 1 1 34 36 0 79.256 0.044 0.000 0.000 0.187
C3 C4 #6 N1 #2 H12 1 1 34 36 0 -161.700 0.040 0.000 0.000 0.187
C3 C4 #6 C5 #7 C6 1 1 1 1 0 45.339 0.479 0.103 0.681 0.332
C3 C4 #6 C5 #7 H51 1 1 1 5 0 -75.639 -0.151 0.639 -0.630 0.264
C3 C4 #6 C5 #7 H52 1 1 1 5 0 170.042 0.004 0.639 -0.630 0.264
C4 N1 #2 C1 #3 C8 1 34 1 2 0 -88.818 0.117 0.000 0.000 0.250
C4 N1 #2 C1 #3 H1 1 34 1 5 0 148.055 0.136 0.000 0.000 0.247
C4 C3 #5 C2 #4 H21 1 1 1 5 0 114.720 -0.075 0.639 -0.630 0.264
C4 C3 #5 C2 #4 H22 1 1 1 5 0 -128.026 -0.016 0.639 -0.630 0.264
C4 C5 #7 C6 #8 C7 1 1 1 2 0 60.404 0.111 -0.295 0.438 0.584
C4 C5 #7 C6 #8 H61 1 1 1 5 0 -65.386 -0.063 0.639 -0.630 0.264
C4 C5 #7 C6 #8 H62 1 1 1 5 0 -179.459 0.000 0.639 -0.630 0.264
C5 C4 #6 N1 #2 H11 1 1 34 36 0 -157.096 0.060 0.000 0.000 0.187
C5 C4 #6 N1 #2 H12 1 1 34 36 0 -38.051 0.055 0.000 0.000 0.187
C5 C4 #6 C3 #5 H31 1 1 1 5 0 32.272 0.526 0.639 -0.630 0.264
C5 C4 #6 C3 #5 H32 1 1 1 5 0 151.225 0.017 0.639 -0.630 0.264
C5 C6 #8 C7 #9 C8 1 1 2 2 0 -45.130 -0.374 -0.494 0.274 -0.630
C5 C6 #8 C7 #9 H7 1 1 2 5 0 136.323 0.307 0.075 0.000 0.358
C6 C5 #7 C4 #6 H4 1 1 1 5 0 172.394 0.002 0.639 -0.630 0.264
C6 C7 #9 C8 #10 C9 1 2 2 3 0 179.981 0.000 0.000 12.000 0.000
C7 C6 #8 C5 #7 H51 2 1 1 5 0 -178.363 0.000 0.321 -0.411 0.144
C7 C6 #8 C5 #7 H52 2 1 1 5 0 -64.386 -0.102 0.321 -0.411 0.144
C7 C8 #10 C1 #3 H1 2 2 1 5 0 175.396 -0.010 0.501 -0.410 -0.535
C7 C8 #10 C9 #11 C10 2 2 3 1 1 15.756 -0.613 -0.325 1.553 -0.487
C8 C1 #3 N1 #2 H11 2 1 34 36 0 152.105 0.111 0.000 0.000 0.250
C8 C1 #3 N1 #2 H12 2 1 34 36 0 35.739 0.088 0.000 0.000 0.250
C8 C1 #3 C2 #4 H21 2 1 1 5 0 -16.569 0.399 0.321 -0.411 0.144
C8 C1 #3 C2 #4 H22 2 1 1 5 0 -135.117 -0.035 0.321 -0.411 0.144
C8 C7 #9 C6 #8 H61 2 2 1 5 0 81.554 -0.267 0.501 -0.410 -0.535
C8 C7 #9 C6 #8 H62 2 2 1 5 0 -165.087 -0.096 0.501 -0.410 -0.535
C8 C9 #11 C10 #12 H101 2 3 1 5 2 165.580 0.016 0.000 0.000 0.115
C8 C9 #11 C10 #12 H102 2 3 1 5 2 -75.146 0.017 0.000 0.000 0.115
C8 C9 #11 C10 #12 H103 2 3 1 5 2 47.501 0.012 0.000 0.000 0.115
C9 C8 #10 C1 #3 H1 3 2 1 5 2 -3.575 -0.107 0.000 0.000 -0.108
C9 C8 #10 C7 #9 H7 3 2 2 5 0 -1.563 0.009 0.000 12.000 0.000
H11 N1 #2 C1 #3 H1 36 34 1 5 0 28.977 0.136 0.000 0.000 0.259
H11 N1 #2 C4 #6 H4 36 34 1 5 0 -38.266 0.075 0.000 0.000 0.259
H12 N1 #2 C1 #3 H1 36 34 1 5 0 -87.389 0.112 0.000 0.000 0.259
H12 N1 #2 C4 #6 H4 36 34 1 5 0 80.778 0.069 0.000 0.000 0.259
H1 C1 #3 C2 #4 H21 5 1 1 5 0 111.040 -0.819 0.284 -1.386 0.314
H1 C1 #3 C2 #4 H22 5 1 1 5 0 -7.507 0.561 0.284 -1.386 0.314
H21 C2 #4 C3 #5 H31 5 1 1 5 0 -9.315 0.542 0.284 -1.386 0.314
H21 C2 #4 C3 #5 H32 5 1 1 5 0 -127.446 -0.516 0.284 -1.386 0.314
H22 C2 #4 C3 #5 H31 5 1 1 5 0 107.939 -0.873 0.284 -1.386 0.314
H22 C2 #4 C3 #5 H32 5 1 1 5 0 -10.193 0.531 0.284 -1.386 0.314
H31 C3 #5 C4 #6 H4 5 1 1 5 0 -93.743 -1.060 0.284 -1.386 0.314
H32 C3 #5 C4 #6 H4 5 1 1 5 0 25.210 0.215 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H51 5 1 1 5 0 51.416 -0.601 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H52 5 1 1 5 0 -62.902 -0.890 0.284 -1.386 0.314
H51 C5 #7 C6 #8 H61 5 1 1 5 0 55.847 -0.724 0.284 -1.386 0.314
H51 C5 #7 C6 #8 H62 5 1 1 5 0 -58.225 -0.784 0.284 -1.386 0.314
H52 C5 #7 C6 #8 H61 5 1 1 5 0 169.824 -0.019 0.284 -1.386 0.314
H52 C5 #7 C6 #8 H62 5 1 1 5 0 55.751 -0.721 0.284 -1.386 0.314
H61 C6 #8 C7 #9 H7 5 1 2 5 0 -96.993 -0.313 -0.523 -0.228 0.208
H62 C6 #8 C7 #9 H7 5 1 2 5 0 16.365 -0.358 -0.523 -0.228 0.208
TOTAL TORSION STRAIN ENERGY = 0.0234
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.202 17.043 44.395 -27.352 -19.178 -1.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 O1 #1 3.743 -0.070 0.064 -0.133 45.206 3.717 0.070
C1 #3 O1 #1 2.736 1.450 2.467 -1.017 -32.670 3.747 0.067
C2 #4 O1 #1 3.970 -0.060 0.031 -0.091 0.000 3.747 0.067
C5 #7 C1 #3 3.126 0.459 1.065 -0.606 0.000 3.938 0.068
C5 #7 C2 #4 3.309 0.145 0.566 -0.420 0.000 3.938 0.068
C6 #8 N1 #2 3.178 0.317 0.857 -0.540 -9.659 3.914 0.070
C6 #8 C1 #3 3.117 0.482 1.100 -0.618 6.969 3.938 0.068
C6 #8 C2 #4 3.250 0.222 0.694 -0.472 0.000 3.938 0.068
C6 #8 C3 #5 3.084 0.571 1.233 -0.662 0.000 3.938 0.068
C7 #9 O1 #1 3.552 -0.024 0.206 -0.230 11.359 3.916 0.061
C7 #9 N1 #2 3.076 0.907 1.719 -0.813 20.800 4.055 0.068
C7 #9 C2 #4 3.160 0.652 1.344 -0.692 0.000 4.075 0.067
C7 #9 C3 #5 3.637 -0.005 0.274 -0.279 0.000 4.075 0.067
C7 #9 C4 #6 3.230 0.463 1.064 -0.601 -11.009 4.075 0.067
C8 #10 C3 #5 3.439 0.128 0.529 -0.401 0.000 4.075 0.067
C8 #10 C4 #6 3.174 0.609 1.282 -0.673 -4.811 4.075 0.067
C8 #10 C5 #7 3.168 0.626 1.306 -0.680 0.000 4.075 0.067
C9 #11 N1 #2 3.603 -0.037 0.212 -0.249 -30.550 3.938 0.070
C9 #11 C2 #4 3.660 -0.044 0.183 -0.227 0.000 3.961 0.068
C9 #11 C4 #6 4.578 -0.042 0.010 -0.052 17.849 3.961 0.068
C9 #11 C6 #8 3.919 -0.068 0.078 -0.145 4.290 3.961 0.068
C10 #12 C1 #3 3.919 -0.068 0.072 -0.140 2.454 3.938 0.068
C10 #12 C6 #8 4.471 -0.046 0.013 -0.059 0.619 3.938 0.068
C10 #12 C7 #9 2.982 1.416 2.419 -1.004 -1.444 4.075 0.067
H11 #13 C2 #4 2.784 0.052 0.242 -0.190 0.000 3.276 0.033
H11 #13 C3 #5 2.713 0.101 0.326 -0.225 0.000 3.276 0.033
H11 #13 C5 #7 3.344 -0.032 0.025 -0.058 0.000 3.276 0.033
H11 #13 C8 #10 3.317 -0.031 0.043 -0.074 -4.121 3.403 0.031
H12 #14 C2 #4 3.282 -0.033 0.032 -0.065 0.000 3.276 0.033
H12 #14 C3 #5 3.278 -0.033 0.033 -0.066 0.000 3.276 0.033
H12 #14 C5 #7 2.592 0.237 0.539 -0.302 0.000 3.276 0.033
H12 #14 C6 #8 3.287 -0.033 0.032 -0.065 6.189 3.276 0.033
H12 #14 C7 #9 3.034 -0.002 0.130 -0.132 -13.962 3.403 0.031
H12 #14 C8 #10 2.559 0.471 0.868 -0.397 -5.318 3.403 0.031
H12 #14 C9 #11 3.499 -0.029 0.015 -0.044 20.823 3.299 0.033
H1 #15 O1 #1 2.280 1.380 2.136 -0.757 0.000 3.280 0.036
H1 #15 C3 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028
H1 #15 C4 #6 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028
H1 #15 C7 #9 3.437 -0.009 0.084 -0.093 0.000 3.793 0.025
H1 #15 C9 #11 2.583 0.819 1.316 -0.498 0.000 3.633 0.027
H1 #15 H11 #13 2.184 0.181 0.388 -0.208 0.000 2.792 0.021
H1 #15 H12 #14 2.574 -0.013 0.059 -0.072 0.000 2.792 0.021
H21 #16 N1 #2 3.261 -0.016 0.090 -0.106 0.000 3.563 0.030
H21 #16 C4 #6 3.153 0.011 0.144 -0.133 0.000 3.599 0.028
H21 #16 C5 #7 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028
H21 #16 C6 #8 3.106 0.026 0.172 -0.146 0.000 3.599 0.028
H21 #16 C7 #9 2.977 0.200 0.436 -0.237 0.000 3.793 0.025
H21 #16 C8 #10 2.610 1.040 1.588 -0.548 0.000 3.793 0.025
H21 #16 C9 #11 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027
H21 #16 H1 #15 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H22 #17 N1 #2 3.010 0.055 0.233 -0.178 0.000 3.563 0.030
H22 #17 C4 #6 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H22 #17 C8 #10 3.366 0.001 0.108 -0.107 0.000 3.793 0.025
H22 #17 H1 #15 2.283 0.240 0.477 -0.237 0.000 2.970 0.022
H31 #18 N1 #2 3.301 -0.020 0.078 -0.098 0.000 3.563 0.030
H31 #18 C1 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028
H31 #18 C5 #7 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H31 #18 C6 #8 2.999 0.074 0.257 -0.184 0.000 3.599 0.028
H31 #18 C7 #9 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025
H31 #18 C8 #10 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H31 #18 H21 #16 2.351 0.154 0.350 -0.197 0.000 2.970 0.022
H31 #18 H22 #17 2.842 -0.020 0.038 -0.057 0.000 2.970 0.022
H32 #19 N1 #2 2.834 0.195 0.458 -0.263 0.000 3.563 0.030
H32 #19 C1 #3 3.106 0.025 0.172 -0.146 0.000 3.599 0.028
H32 #19 C5 #7 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H32 #19 H11 #13 2.796 -0.021 0.021 -0.042 0.000 2.792 0.021
H32 #19 H21 #16 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H32 #19 H22 #17 2.257 0.281 0.536 -0.255 0.000 2.970 0.022
H4 #20 C1 #3 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H4 #20 C2 #4 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H4 #20 C6 #8 3.534 -0.028 0.035 -0.063 0.000 3.599 0.028
H4 #20 H11 #13 2.265 0.097 0.262 -0.164 0.000 2.792 0.021
H4 #20 H12 #14 2.570 -0.013 0.060 -0.073 0.000 2.792 0.021
H4 #20 H31 #18 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
H4 #20 H32 #19 2.334 0.172 0.379 -0.206 0.000 2.970 0.022
H51 #21 N1 #2 3.400 -0.027 0.054 -0.081 0.000 3.563 0.030
H51 #21 C3 #5 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H51 #21 C7 #9 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025
H51 #21 H31 #18 2.732 -0.013 0.062 -0.074 0.000 2.970 0.022
H51 #21 H4 #20 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
H52 #22 N1 #2 2.666 0.478 0.867 -0.389 0.000 3.563 0.030
H52 #22 C1 #3 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028
H52 #22 C3 #5 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H52 #22 C7 #9 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H52 #22 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H52 #22 H12 #14 2.354 0.042 0.170 -0.128 0.000 2.792 0.021
H52 #22 H4 #20 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H61 #23 N1 #2 3.692 -0.028 0.019 -0.047 0.000 3.563 0.030
H61 #23 C1 #3 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028
H61 #23 C2 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028
H61 #23 C3 #5 2.858 0.189 0.439 -0.250 0.000 3.599 0.028
H61 #23 C4 #6 2.941 0.112 0.321 -0.208 0.000 3.599 0.028
H61 #23 C8 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025
H61 #23 H21 #16 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H61 #23 H31 #18 2.454 0.069 0.218 -0.149 0.000 2.970 0.022
H61 #23 H51 #21 2.446 0.074 0.227 -0.152 0.000 2.970 0.022
H61 #23 H52 #22 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H62 #24 C4 #6 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028
H62 #24 C8 #10 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H62 #24 H51 #21 2.402 0.106 0.277 -0.171 0.000 2.970 0.022
H62 #24 H52 #22 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H7 #25 C1 #3 3.519 -0.028 0.037 -0.065 6.712 3.599 0.028
H7 #25 C5 #7 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H7 #25 C9 #11 2.690 0.505 0.889 -0.384 6.744 3.633 0.027
H7 #25 C10 #12 2.599 0.698 1.158 -0.460 1.147 3.599 0.028
H7 #25 H61 #23 2.751 -0.015 0.056 -0.071 0.000 2.970 0.022
H7 #25 H62 #24 2.275 0.251 0.494 -0.242 0.000 2.970 0.022
H101 #26 O1 #1 2.523 0.399 0.796 -0.397 0.000 3.280 0.036
H101 #26 C7 #9 4.045 -0.022 0.011 -0.032 0.000 3.793 0.025
H101 #26 C8 #10 3.499 -0.016 0.068 -0.083 0.000 3.793 0.025
H102 #27 O1 #1 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036
H102 #27 C7 #9 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H102 #27 C8 #10 3.005 0.172 0.395 -0.223 0.000 3.793 0.025
H102 #27 H7 #25 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H103 #28 O1 #1 3.170 -0.035 0.056 -0.090 0.000 3.280 0.036
H103 #28 C7 #9 2.904 0.289 0.567 -0.277 0.000 3.793 0.025
H103 #28 C8 #10 2.822 0.425 0.758 -0.333 0.000 3.793 0.025
H103 #28 H7 #25 2.412 0.098 0.265 -0.167 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DMEOXA01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 1 O1 #3 7 O2 #4 6
H1 #5 5 H2 #6 5 H3 #7 5 C1B #8 3
O1B #9 7 O2B #10 6 C2B #11 1 H1B #12 5
H2B #13 5 H3B #14 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 COO C2 #2 CR O1 #3 O=CO O2 #4 OC=O
H1 #5 HC H2 #6 HC H3 #7 HC C1B #8 COO
O1B #9 O=CO O2B #10 OC=O C2B #11 CR H1B #12 HC
H2B #13 HC H3B #14 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.720 C2 #2 0.280 O1 #3 -0.570 O2 #4 -0.430
H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.720
O1B #9 -0.570 O2B #10 -0.430 C2B #11 0.280 H1B #12 0.000
H2B #13 0.000 H3B #14 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000
H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.000
O1B #9 0.000 O2B #10 0.000 C2B #11 0.000 H1B #12 0.000
H2B #13 0.000 H3B #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 53.54773
Bond Stretching 1.12164
Angle Bending 5.47548
Out-of-Plane Bending 0.00000
Stretch-Bend -0.20917
Bond Torsion
Rotatable Bonds -0.44358
Ring Bonds 0.00000
Total Torsion -0.44358
Nonbonded
vdW Repulsion 16.39101
vdW Attraction -8.32569
Net vdW 8.06532
Electrostatic 39.53804
RMS gradient = 2.09E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #3 3 7 0 1.219 1.222 -0.003 0.008 12.950
C1 #1 O2 #4 3 6 0 1.353 1.355 -0.002 0.002 5.801
C1 #1 C1B #8 3 3 1 1.550 1.489 0.061 1.045 4.418
C2 #2 O2 #4 1 6 0 1.427 1.418 0.009 0.027 5.047
C2 #2 H1 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #2 H2 #6 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #2 H3 #7 1 5 0 1.095 1.093 0.002 0.001 4.766
C1B #8 O1B #9 3 7 0 1.219 1.222 -0.003 0.008 12.950
C1B #8 O2B #10 3 6 0 1.353 1.355 -0.002 0.002 5.801
O2B #10 C2B #11 6 1 0 1.427 1.418 0.009 0.027 5.047
C2B #11 H1B #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C2B #11 H2B #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C2B #11 H3B #14 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.1216
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 126.455 124.425 2.030 0.103 1.155
O1 C1 #1 C1B 7 3 3 1 123.845 117.024 6.821 0.893 0.919
O2 C1 #1 C1B 6 3 3 1 109.700 103.030 6.670 0.869 0.935
O2 C2 #2 H1 6 1 5 0 108.085 108.577 -0.492 0.004 0.781
O2 C2 #2 H2 6 1 5 0 110.533 108.577 1.956 0.065 0.781
O2 C2 #2 H3 6 1 5 0 110.533 108.577 1.956 0.065 0.781
H1 C2 #2 H2 5 1 5 0 108.432 108.836 -0.404 0.002 0.516
H1 C2 #2 H3 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
H2 C2 #2 H3 5 1 5 0 110.736 108.836 1.900 0.040 0.516
C1 O2 #4 C2 3 6 1 0 114.044 108.055 5.989 0.695 0.923
C1 C1B #8 O1B 3 3 7 1 123.845 117.024 6.821 0.893 0.919
C1 C1B #8 O2B 3 3 6 1 109.700 103.030 6.670 0.869 0.935
O1B C1B #8 O2B 7 3 6 0 126.455 124.425 2.030 0.103 1.155
C1B O2B #10 C2B 3 6 1 0 114.044 108.055 5.989 0.695 0.923
O2B C2B #11 H1B 6 1 5 0 108.085 108.577 -0.492 0.004 0.781
O2B C2B #11 H2B 6 1 5 0 110.533 108.577 1.956 0.065 0.781
O2B C2B #11 H3B 6 1 5 0 110.533 108.577 1.956 0.065 0.781
H1B C2B #11 H2B 5 1 5 0 108.432 108.836 -0.404 0.002 0.516
H1B C2B #11 H3B 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
H2B C2B #11 H3B 5 1 5 0 110.736 108.836 1.900 0.040 0.516
TOTAL ANGLE STRAIN ENERGY = 5.4755
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 126.455 2.030 -0.003 -0.009 0.578
O2 C1 #1 O1 6 3 7 0 126.455 2.030 -0.002 -0.005 0.494
O1 C1 #1 C1B 7 3 3 1 123.845 6.821 -0.003 -0.044 0.866
C1B C1 #1 O1 3 3 7 1 123.845 6.821 0.061 -0.097 -0.093
O2 C1 #1 C1B 6 3 3 1 109.700 6.670 -0.002 -0.023 0.668
C1B C1 #1 O2 3 3 6 1 109.700 6.670 0.061 0.067 0.066
O2 C2 #2 H1 6 1 5 0 108.085 -0.492 0.009 -0.005 0.436
H1 C2 #2 O2 5 1 6 0 108.085 -0.492 0.001 0.000 0.013
O2 C2 #2 H2 6 1 5 0 110.533 1.956 0.009 0.019 0.436
H2 C2 #2 O2 5 1 6 0 110.533 1.956 0.002 0.000 0.013
O2 C2 #2 H3 6 1 5 0 110.533 1.956 0.009 0.019 0.436
H3 C2 #2 O2 5 1 6 0 110.533 1.956 0.002 0.000 0.013
H1 C2 #2 H2 5 1 5 0 108.432 -0.404 0.001 0.000 0.115
H2 C2 #2 H1 5 1 5 0 108.432 -0.404 0.002 0.000 0.115
H1 C2 #2 H3 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H3 C2 #2 H1 5 1 5 0 108.433 -0.403 0.002 0.000 0.115
H2 C2 #2 H3 5 1 5 0 110.736 1.900 0.002 0.001 0.115
H3 C2 #2 H2 5 1 5 0 110.736 1.900 0.002 0.001 0.115
C1 O2 #4 C2 3 6 1 0 114.044 5.989 -0.002 -0.008 0.252
C2 O2 #4 C1 1 6 3 0 114.044 5.989 0.009 -0.020 -0.153
C1 C1B #8 O1B 3 3 7 1 123.845 6.821 0.061 -0.097 -0.093
O1B C1B #8 C1 7 3 3 1 123.845 6.821 -0.003 -0.044 0.866
C1 C1B #8 O2B 3 3 6 1 109.700 6.670 0.061 0.067 0.066
O2B C1B #8 C1 6 3 3 1 109.700 6.670 -0.002 -0.023 0.668
O1B C1B #8 O2B 7 3 6 0 126.455 2.030 -0.003 -0.009 0.578
O2B C1B #8 O1B 6 3 7 0 126.455 2.030 -0.002 -0.005 0.494
C1B O2B #10 C2B 3 6 1 0 114.044 5.989 -0.002 -0.008 0.252
C2B O2B #10 C1B 1 6 3 0 114.044 5.989 0.009 -0.020 -0.153
O2B C2B #11 H1B 6 1 5 0 108.085 -0.492 0.009 -0.005 0.436
H1B C2B #11 O2B 5 1 6 0 108.085 -0.492 0.001 0.000 0.013
O2B C2B #11 H2B 6 1 5 0 110.533 1.956 0.009 0.019 0.436
H2B C2B #11 O2B 5 1 6 0 110.533 1.956 0.002 0.000 0.013
O2B C2B #11 H3B 6 1 5 0 110.533 1.956 0.009 0.019 0.436
H3B C2B #11 O2B 5 1 6 0 110.533 1.956 0.002 0.000 0.013
H1B C2B #11 H2B 5 1 5 0 108.432 -0.404 0.001 0.000 0.115
H2B C2B #11 H1B 5 1 5 0 108.432 -0.404 0.002 0.000 0.115
H1B C2B #11 H3B 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H3B C2B #11 H1B 5 1 5 0 108.433 -0.403 0.002 0.000 0.115
H2B C2B #11 H3B 5 1 5 0 110.736 1.900 0.002 0.001 0.115
H3B C2B #11 H2B 5 1 5 0 110.736 1.900 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2092
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1B #8 7 3 6 3 0.000 0.000 0.127
O1 C1 C1B O2 #4 7 3 3 6 0.000 0.000 0.127
O2 C1 C1B O1 #3 6 3 3 7 0.000 0.000 0.127
C1 C1B O1B O2B #10 3 3 7 6 0.000 0.000 0.127
C1 C1B O2B O1B #9 3 3 6 7 0.000 0.000 0.127
O1B C1B O2B C1 #1 7 3 6 3 0.000 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #4 C2 #2 H1 3 6 1 5 0 180.000 0.000 0.572 0.000 -0.304
C1 O2 #4 C2 #2 H2 3 6 1 5 0 61.479 0.422 0.572 0.000 -0.304
C1 O2 #4 C2 #2 H3 3 6 1 5 0 -61.478 0.422 0.572 0.000 -0.304
C1 C1B #8 O2B #10 C2B 3 3 6 1 2 -179.999 0.000 0.000 5.500 0.000
C2 O2 #4 C1 #1 O1 1 6 3 7 0 0.000 -0.253 0.682 7.184 -0.935
C2 O2 #4 C1 #1 C1B 1 6 3 3 2 179.999 0.000 0.000 5.500 0.000
O1 C1 #1 C1B #8 O1B 7 3 3 7 1 180.000 0.000 -0.260 1.084 0.193
O1 C1 #1 C1B #8 O2B 7 3 3 6 1 -0.001 -0.813 -0.495 0.793 -0.318
O2 C1 #1 C1B #8 O1B 6 3 3 7 1 0.001 -0.813 -0.495 0.793 -0.318
O2 C1 #1 C1B #8 O2B 6 3 3 6 1 -180.000 0.000 0.269 0.437 0.000
C1B O2B #10 C2B #11 H1B 3 6 1 5 0 -180.000 0.000 0.572 0.000 -0.304
C1B O2B #10 C2B #11 H2B 3 6 1 5 0 -61.479 0.422 0.572 0.000 -0.304
C1B O2B #10 C2B #11 H3B 3 6 1 5 0 61.478 0.422 0.572 0.000 -0.304
O1B C1B #8 O2B #10 C2B 7 3 6 1 0 0.000 -0.253 0.682 7.184 -0.935
TOTAL TORSION STRAIN ENERGY = -0.4436
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.160 8.065 16.391 -8.326 39.538 -0.444
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 C2 #2 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067
H1 #5 C1 #1 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H2 #6 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H2 #6 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
H3 #7 C1 #1 2.635 0.648 1.086 -0.437 0.000 3.633 0.027
H3 #7 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
C1B #8 C2 #2 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068
O1B #9 C2 #2 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067
O1B #9 O1 #3 3.543 -0.075 0.063 -0.139 22.519 3.493 0.076
O1B #9 O2 #4 2.698 0.906 1.770 -0.864 22.217 3.526 0.076
O2B #10 O1 #3 2.698 0.906 1.770 -0.864 22.217 3.526 0.076
O2B #10 O2 #4 3.543 -0.076 0.081 -0.157 12.817 3.558 0.076
C2B #11 C1 #1 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068
C2B #11 O1 #3 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067
C2B #11 O1B #9 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067
H1B #12 C1B #8 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H2B #13 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H2B #13 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
H3B #14 C1B #8 2.635 0.648 1.086 -0.437 0.000 3.633 0.027
H3B #14 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOCCIH
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 C1 #3 41 C2 #4 37
C3 #5 37 C4 #6 37 H1 #7 5 H2 #8 5
C4B #9 37 C3B #10 37 C2B #11 37 H2B #12 5
H1B #13 5 C1B #14 41 S1B #15 72 S2B #16 72
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M C2 #4 CB
C3 #5 CB C4 #6 CB H1 #7 HC H2 #8 HC
C4B #9 CB C3B #10 CB C2B #11 CB H2B #12 HC
H1B #13 HC C1B #14 CS2M S1B #15 S2CM S2B #16 S2CM
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.679 C2 #4 -0.179
C3 #5 -0.150 C4 #6 -0.150 H1 #7 0.150 H2 #8 0.150
C4B #9 -0.150 C3B #10 -0.150 C2B #11 -0.179 H2B #12 0.150
H1B #13 0.150 C1B #14 0.679 S1B #15 -0.750 S2B #16 -0.750
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000
C4B #9 0.000 C3B #10 0.000 C2B #11 0.000 H2B #12 0.000
H1B #13 0.000 C1B #14 0.000 S1B #15 -0.500 S2B #16 -0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 99.11440
Bond Stretching 3.16131
Angle Bending 1.29198
Out-of-Plane Bending 0.00000
Stretch-Bend 0.10993
Bond Torsion
Rotatable Bonds 14.40000
Ring Bonds 0.00000
Total Torsion 14.40000
Nonbonded
vdW Repulsion 39.81853
vdW Attraction -21.55078
Net vdW 18.26776
Electrostatic 61.88343
RMS gradient = 2.14E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 72 41 0 1.696 1.678 0.018 0.106 4.519
S2 #2 C1 #3 72 41 0 1.696 1.678 0.018 0.106 4.519
C1 #3 C2 #4 41 37 0 1.501 1.468 0.033 0.335 4.537
C2 #4 C3 #5 37 37 0 1.405 1.374 0.031 0.373 5.573
C2 #4 C4 #6 37 37 0 1.406 1.374 0.032 0.374 5.573
C3 #5 H1 #7 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #5 C4B #9 37 37 0 1.401 1.374 0.027 0.282 5.573
C4 #6 H2 #8 37 5 0 1.087 1.084 0.003 0.003 5.306
C4 #6 C3B #10 37 37 0 1.401 1.374 0.027 0.281 5.573
C4B #9 C2B #11 37 37 0 1.405 1.374 0.031 0.372 5.573
C4B #9 H2B #12 37 5 0 1.087 1.084 0.003 0.003 5.306
C3B #10 C2B #11 37 37 0 1.405 1.374 0.031 0.373 5.573
C3B #10 H1B #13 37 5 0 1.087 1.084 0.003 0.003 5.306
C2B #11 C1B #14 37 41 0 1.501 1.468 0.033 0.337 4.537
C1B #14 S1B #15 41 72 0 1.696 1.678 0.018 0.106 4.519
C1B #14 S2B #16 41 72 0 1.696 1.678 0.018 0.105 4.519
TOTAL BOND STRAIN ENERGY = 3.1613
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 126.280 130.128 -3.848 0.304 0.912
S1 C1 #3 C2 72 41 37 0 116.860 114.919 1.941 0.084 1.035
S2 C1 #3 C2 72 41 37 0 116.861 114.919 1.942 0.084 1.035
C1 C2 #4 C3 41 37 37 0 120.841 119.572 1.269 0.031 0.892
C1 C2 #4 C4 41 37 37 0 120.838 119.572 1.266 0.031 0.892
C3 C2 #4 C4 37 37 37 0 118.321 119.977 -1.656 0.041 0.669
C2 C3 #5 H1 37 37 5 0 119.591 120.571 -0.980 0.012 0.563
C2 C3 #5 C4B 37 37 37 0 120.838 119.977 0.861 0.011 0.669
H1 C3 #5 C4B 5 37 37 0 119.571 120.571 -1.000 0.012 0.563
C2 C4 #6 H2 37 37 5 0 119.590 120.571 -0.981 0.012 0.563
C2 C4 #6 C3B 37 37 37 0 120.838 119.977 0.861 0.011 0.669
H2 C4 #6 C3B 5 37 37 0 119.572 120.571 -0.999 0.012 0.563
C3 C4B #9 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669
C3 C4B #9 H2B 37 37 5 0 119.565 120.571 -1.006 0.013 0.563
C2B C4B #9 H2B 37 37 5 0 119.593 120.571 -0.978 0.012 0.563
C4 C3B #10 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669
C4 C3B #10 H1B 37 37 5 0 119.567 120.571 -1.004 0.013 0.563
C2B C3B #10 H1B 37 37 5 0 119.591 120.571 -0.980 0.012 0.563
C4B C2B #11 C3B 37 37 37 0 118.320 119.977 -1.657 0.041 0.669
C4B C2B #11 C1B 37 37 41 0 120.841 119.572 1.269 0.031 0.892
C3B C2B #11 C1B 37 37 41 0 120.838 119.572 1.266 0.031 0.892
C2B C1B #14 S1B 37 41 72 0 116.860 114.919 1.941 0.084 1.035
C2B C1B #14 S2B 37 41 72 0 116.859 114.919 1.940 0.084 1.035
S1B C1B #14 S2B 72 41 72 0 126.282 130.128 -3.846 0.304 0.912
TOTAL ANGLE STRAIN ENERGY = 1.2920
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 126.280 -3.848 0.018 -0.089 0.500
S2 C1 #3 S1 72 41 72 0 126.280 -3.848 0.018 -0.089 0.500
S1 C1 #3 C2 72 41 37 0 116.860 1.941 0.018 0.045 0.500
C2 C1 #3 S1 37 41 72 0 116.860 1.941 0.033 0.048 0.300
S2 C1 #3 C2 72 41 37 0 116.861 1.942 0.018 0.045 0.500
C2 C1 #3 S2 37 41 72 0 116.861 1.942 0.033 0.048 0.300
C1 C2 #4 C3 41 37 37 0 120.841 1.269 0.033 0.032 0.300
C3 C2 #4 C1 37 37 41 0 120.841 1.269 0.031 0.030 0.300
C1 C2 #4 C4 41 37 37 0 120.838 1.266 0.033 0.032 0.300
C4 C2 #4 C1 37 37 41 0 120.838 1.266 0.032 0.030 0.300
C3 C2 #4 C4 37 37 37 0 118.321 -1.656 0.031 0.054 -0.411
C4 C2 #4 C3 37 37 37 0 118.321 -1.656 0.032 0.054 -0.411
C2 C3 #5 H1 37 37 5 0 119.591 -0.980 0.031 -0.019 0.250
H1 C3 #5 C2 5 37 37 0 119.591 -0.980 0.003 -0.002 0.279
C2 C3 #5 C4B 37 37 37 0 120.838 0.861 0.031 -0.028 -0.411
C4B C3 #5 C2 37 37 37 0 120.838 0.861 0.027 -0.024 -0.411
H1 C3 #5 C4B 5 37 37 0 119.571 -1.000 0.003 -0.002 0.279
C4B C3 #5 H1 37 37 5 0 119.571 -1.000 0.027 -0.017 0.250
C2 C4 #6 H2 37 37 5 0 119.590 -0.981 0.032 -0.019 0.250
H2 C4 #6 C2 5 37 37 0 119.590 -0.981 0.003 -0.002 0.279
C2 C4 #6 C3B 37 37 37 0 120.838 0.861 0.032 -0.028 -0.411
C3B C4 #6 C2 37 37 37 0 120.838 0.861 0.027 -0.024 -0.411
H2 C4 #6 C3B 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279
C3B C4 #6 H2 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250
C3 C4B #9 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411
C2B C4B #9 C3 37 37 37 0 120.842 0.865 0.031 -0.028 -0.411
C3 C4B #9 H2B 37 37 5 0 119.565 -1.006 0.027 -0.017 0.250
H2B C4B #9 C3 5 37 37 0 119.565 -1.006 0.003 -0.002 0.279
C2B C4B #9 H2B 37 37 5 0 119.593 -0.978 0.031 -0.019 0.250
H2B C4B #9 C2B 5 37 37 0 119.593 -0.978 0.003 -0.002 0.279
C4 C3B #10 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411
C2B C3B #10 C4 37 37 37 0 120.842 0.865 0.031 -0.028 -0.411
C4 C3B #10 H1B 37 37 5 0 119.567 -1.004 0.027 -0.017 0.250
H1B C3B #10 C4 5 37 37 0 119.567 -1.004 0.003 -0.002 0.279
C2B C3B #10 H1B 37 37 5 0 119.591 -0.980 0.031 -0.019 0.250
H1B C3B #10 C2B 5 37 37 0 119.591 -0.980 0.003 -0.002 0.279
C4B C2B #11 C3B 37 37 37 0 118.320 -1.657 0.031 0.054 -0.411
C3B C2B #11 C4B 37 37 37 0 118.320 -1.657 0.031 0.054 -0.411
C4B C2B #11 C1B 37 37 41 0 120.841 1.269 0.031 0.030 0.300
C1B C2B #11 C4B 41 37 37 0 120.841 1.269 0.033 0.032 0.300
C3B C2B #11 C1B 37 37 41 0 120.838 1.266 0.031 0.030 0.300
C1B C2B #11 C3B 41 37 37 0 120.838 1.266 0.033 0.032 0.300
C2B C1B #14 S1B 37 41 72 0 116.860 1.941 0.033 0.049 0.300
S1B C1B #14 C2B 72 41 37 0 116.860 1.941 0.018 0.045 0.500
C2B C1B #14 S2B 37 41 72 0 116.859 1.940 0.033 0.049 0.300
S2B C1B #14 C2B 72 41 37 0 116.859 1.940 0.018 0.045 0.500
S1B C1B #14 S2B 72 41 72 0 126.282 -3.846 0.018 -0.089 0.500
S2B C1B #14 S1B 72 41 72 0 126.282 -3.846 0.018 -0.088 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1099
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 S2 C2 #4 72 41 72 37 0.000 0.000 0.180
S1 C1 C2 S2 #2 72 41 37 72 0.000 0.000 0.180
S2 C1 C2 S1 #1 72 41 37 72 0.000 0.000 0.180
C1 C2 C3 C4 #6 41 37 37 37 0.000 0.000 0.035
C1 C2 C4 C3 #5 41 37 37 37 0.000 0.000 0.035
C3 C2 C4 C1 #3 37 37 37 41 0.000 0.000 0.035
C2 C3 H1 C4B #9 37 37 5 37 0.000 0.000 0.015
C2 C3 C4B H1 #7 37 37 37 5 0.000 0.000 0.015
H1 C3 C4B C2 #4 5 37 37 37 0.000 0.000 0.015
C2 C4 H2 C3B #10 37 37 5 37 0.000 0.000 0.015
C2 C4 C3B H2 #8 37 37 37 5 0.000 0.000 0.015
H2 C4 C3B C2 #4 5 37 37 37 0.000 0.000 0.015
C3 C4B C2B H2B #12 37 37 37 5 0.000 0.000 0.015
C3 C4B H2B C2B #11 37 37 5 37 0.000 0.000 0.015
C2B C4B H2B C3 #5 37 37 5 37 0.000 0.000 0.015
C4 C3B C2B H1B #13 37 37 37 5 0.000 0.000 0.015
C4 C3B H1B C2B #11 37 37 5 37 0.000 0.000 0.015
C2B C3B H1B C4 #6 37 37 5 37 0.000 0.000 0.015
C4B C2B C3B C1B #14 37 37 37 41 0.000 0.000 0.035
C4B C2B C1B C3B #10 37 37 41 37 0.000 0.000 0.035
C3B C2B C1B C4B #9 37 37 41 37 0.000 0.000 0.035
C2B C1B S1B S2B #16 37 41 72 72 0.000 0.000 0.180
C2B C1B S2B S1B #15 37 41 72 72 0.000 0.000 0.180
S1B C1B S2B C2B #11 72 41 72 37 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 C2 #4 C3 72 41 37 37 0 90.000 1.800 0.000 1.800 0.000
S1 C1 #3 C2 #4 C4 72 41 37 37 0 -90.000 1.800 0.000 1.800 0.000
S2 C1 #3 C2 #4 C3 72 41 37 37 0 -89.998 1.800 0.000 1.800 0.000
S2 C1 #3 C2 #4 C4 72 41 37 37 0 90.002 1.800 0.000 1.800 0.000
C1 C2 #4 C3 #5 H1 41 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 C4B 41 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C1 C2 #4 C4 #6 H2 41 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C1 C2 #4 C4 #6 C3B 41 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C2 C3 #5 C4B #9 C2B 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #5 C4B #9 H2B 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C2 C4 #6 C3B #10 C2B 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C2 C4 #6 C3B #10 H1B 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C3 C2 #4 C4 #6 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C3 C2 #4 C4 #6 C3B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C4B #9 C2B #11 C3B 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C3 C4B #9 C2B #11 C1B 37 37 37 41 0 180.000 0.000 0.000 7.000 0.000
C4 C2 #4 C3 #5 H1 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C2 #4 C3 #5 C4B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C3B #10 C2B #11 C4B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C3B #10 C2B #11 C1B 37 37 37 41 0 -179.999 0.000 0.000 7.000 0.000
H1 C3 #5 C4B #9 C2B 5 37 37 37 0 180.000 0.000 0.000 7.000 0.000
H1 C3 #5 C4B #9 H2B 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H2 C4 #6 C3B #10 C2B 5 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
H2 C4 #6 C3B #10 H1B 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C4B C2B #11 C3B #10 H1B 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4B C2B #11 C1B #14 S1B 37 37 41 72 0 89.999 1.800 0.000 1.800 0.000
C4B C2B #11 C1B #14 S2B 37 37 41 72 0 -89.997 1.800 0.000 1.800 0.000
C3B C2B #11 C4B #9 H2B 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C3B C2B #11 C1B #14 S1B 37 37 41 72 0 -90.002 1.800 0.000 1.800 0.000
C3B C2B #11 C1B #14 S2B 37 37 41 72 0 90.002 1.800 0.000 1.800 0.000
H2B C4B #9 C2B #11 C1B 5 37 37 41 0 0.000 0.000 0.000 7.000 0.000
H1B C3B #10 C2B #11 C1B 5 37 37 41 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 14.4000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
94.551 18.268 39.819 -21.551 61.883 14.400
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C3 #5 S2 #2 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C4 #6 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C4 #6 S2 #2 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
H1 #7 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H1 #7 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H1 #7 C1 #3 2.733 0.410 0.757 -0.346 9.113 3.633 0.027
H1 #7 C4 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H2 #8 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H2 #8 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H2 #8 C1 #3 2.733 0.410 0.757 -0.347 9.113 3.633 0.027
H2 #8 C3 #5 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C4B #9 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C4B #9 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C4B #9 C1 #3 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C4B #9 C4 #6 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C4B #9 H2 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C3B #10 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C3B #10 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C3B #10 C1 #3 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C3B #10 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C3B #10 H1 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C2B #11 S1 #1 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
C2B #11 S2 #2 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
C2B #11 C1 #3 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067
C2B #11 C2 #4 2.842 3.354 5.018 -1.665 2.759 4.193 0.068
C2B #11 H1 #7 3.420 -0.007 0.089 -0.097 -1.927 3.793 0.025
C2B #11 H2 #8 3.420 -0.007 0.089 -0.097 -1.927 3.793 0.025
H2B #12 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H2B #12 C4 #6 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2B #12 H1 #7 2.474 0.058 0.199 -0.142 2.220 2.970 0.022
H2B #12 C3B #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H1B #13 C2 #4 3.420 -0.007 0.089 -0.097 -1.927 3.793 0.025
H1B #13 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1B #13 H2 #8 2.474 0.058 0.199 -0.142 2.220 2.970 0.022
H1B #13 C4B #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C1B #14 C2 #4 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067
C1B #14 C3 #5 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C1B #14 C4 #6 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C1B #14 H2B #12 2.733 0.410 0.757 -0.346 9.113 3.633 0.027
C1B #14 H1B #13 2.733 0.410 0.757 -0.347 9.113 3.633 0.027
S1B #15 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
S1B #15 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S1B #15 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S1B #15 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S1B #15 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S1B #15 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S1B #15 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S2B #16 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
S2B #16 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S2B #16 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S2B #16 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S2B #16 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S2B #16 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S2B #16 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOCFIK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 5
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S10 #1 15 N1 #2 9 C1 #3 3 CL1 #4 12
S1 #5 44 N2 #6 65 C3 #7 64 N4 #8 66
C5 #9 63 C6 #10 4 N7 #11 42 N1_ #12 9
C1_ #13 3 CL1_ #14 12 S1_ #15 44 N2_ #16 65
C3_ #17 64 N4_ #18 66 C5_ #19 63 C6_ #20 4
N7_ #21 42
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S10 #1 S N1 #2 N=C C1 #3 C=N CL1 #4 CL
S1 #5 STHI N2 #6 N5A C3 #7 C5B N4 #8 N5B
C5 #9 C5A C6 #10 CSP N7 #11 NSP N1_ #12 N=C
C1_ #13 C=N CL1_ #14 CL S1_ #15 STHI N2_ #16 N5A
C3_ #17 C5B N4_ #18 N5B C5_ #19 C5A C6_ #20 CSP
N7_ #21 NSP
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S10 #1 0.140 N1 #2 -0.520 C1 #3 0.744 CL1 #4 -0.209
S1 #5 0.181 N2 #6 -0.510 C3 #7 0.535 N4 #8 -0.565
C5 #9 0.293 C6 #10 0.538 N7 #11 -0.557 N1_ #12 -0.520
C1_ #13 0.744 CL1_ #14 -0.209 S1_ #15 0.181 N2_ #16 -0.510
C3_ #17 0.535 N4_ #18 -0.565 C5_ #19 0.293 C6_ #20 0.538
N7_ #21 -0.557
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S10 #1 0.000 N1 #2 0.000 C1 #3 0.000 CL1 #4 0.000
S1 #5 0.000 N2 #6 0.000 C3 #7 0.000 N4 #8 0.000
C5 #9 0.000 C6 #10 0.000 N7 #11 0.000 N1_ #12 0.000
C1_ #13 0.000 CL1_ #14 0.000 S1_ #15 0.000 N2_ #16 0.000
C3_ #17 0.000 N4_ #18 0.000 C5_ #19 0.000 C6_ #20 0.000
N7_ #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 132.94633
Bond Stretching 1.66956
Angle Bending 10.39475
Out-of-Plane Bending 0.00000
Stretch-Bend 0.43359
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 37.94868
vdW Attraction -23.33339
Net vdW 14.61529
Electrostatic 105.83314
RMS gradient = 2.78E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S10 #1 N1 #2 15 9 0 1.660 1.671 -0.011 0.033 3.791
S10 #1 N1_ #12 15 9 0 1.660 1.671 -0.011 0.033 3.791
N1 #2 C1 #3 9 3 0 1.300 1.290 0.010 0.070 10.077
C1 #3 CL1 #4 3 12 0 1.735 1.715 0.020 0.096 3.449
C1 #3 C5 #9 3 63 1 1.451 1.423 0.028 0.297 5.468
S1 #5 N2 #6 44 65 0 1.672 1.684 -0.012 0.034 3.374
S1 #5 C5 #9 44 63 0 1.717 1.717 0.000 0.000 3.589
N2 #6 C3 #7 65 64 0 1.335 1.335 0.000 0.000 8.258
C3 #7 N4 #8 64 66 0 1.392 1.369 0.023 0.160 4.456
C3 #7 C6 #10 64 4 1 1.437 1.422 0.015 0.089 5.492
N4 #8 C5 #9 66 63 0 1.322 1.313 0.009 0.044 8.326
C6 #10 N7 #11 4 42 0 1.163 1.160 0.003 0.010 16.582
N1_ #12 C1_ #13 9 3 0 1.300 1.290 0.010 0.071 10.077
C1_ #13 CL1_ #14 3 12 0 1.735 1.715 0.020 0.096 3.449
C1_ #13 C5_ #19 3 63 1 1.451 1.423 0.028 0.297 5.468
S1_ #15 N2_ #16 44 65 0 1.672 1.684 -0.012 0.034 3.374
S1_ #15 C5_ #19 44 63 0 1.717 1.717 0.000 0.000 3.589
N2_ #16 C3_ #17 65 64 0 1.335 1.335 0.000 0.000 8.258
C3_ #17 N4_ #18 64 66 0 1.392 1.369 0.023 0.160 4.456
C3_ #17 C6_ #20 64 4 1 1.437 1.422 0.015 0.090 5.492
N4_ #18 C5_ #19 66 63 0 1.322 1.313 0.009 0.044 8.326
C6_ #20 N7_ #21 4 42 0 1.163 1.160 0.003 0.010 16.582
TOTAL BOND STRAIN ENERGY = 1.6696
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S10 #1 N1_ 9 15 9 0 96.879 98.524 -1.645 0.098 1.626
S10 N1 #2 C1 15 9 3 0 120.900 110.780 10.120 2.640 1.265
N1 C1 #3 CL1 9 3 12 0 124.193 118.046 6.147 0.837 1.056
N1 C1 #3 C5 9 3 63 1 119.776 120.054 -0.278 0.002 1.004
CL1 C1 #3 C5 12 3 63 1 116.031 117.217 -1.186 0.030 0.965
N2 S1 #5 C5 65 44 63 0 93.616 94.137 -0.521 0.014 2.261
S1 N2 #6 C3 44 65 64 0 106.175 103.829 2.346 0.170 1.430
N2 C3 #7 N4 65 64 66 0 120.094 115.369 4.725 0.499 1.055
N2 C3 #7 C6 65 64 4 1 119.616 117.401 2.215 0.110 1.036
N4 C3 #7 C6 66 64 4 1 120.290 118.254 2.036 0.091 1.010
C3 N4 #8 C5 64 66 63 0 107.971 103.779 4.192 0.451 1.206
C1 C5 #9 S1 3 63 44 1 122.240 120.481 1.759 0.063 0.935
C1 C5 #9 N4 3 63 66 1 125.615 123.049 2.566 0.135 0.950
S1 C5 #9 N4 44 63 66 0 112.144 114.516 -2.372 0.107 0.854
C3 C6 #10 N7 64 4 42 1 179.542 180.000 -0.458 0.002 0.473
S10 N1_ #12 C1_ 15 9 3 0 120.903 110.780 10.123 2.641 1.265
N1_ C1_ #13 CL1_ 9 3 12 0 124.189 118.046 6.143 0.836 1.056
N1_ C1_ #13 C5_ 9 3 63 1 119.778 120.054 -0.276 0.002 1.004
CL1_ C1_ #13 C5_ 12 3 63 1 116.033 117.217 -1.184 0.030 0.965
N2_ S1_ #15 C5_ 65 44 63 0 93.615 94.137 -0.522 0.014 2.261
S1_ N2_ #16 C3_ 44 65 64 0 106.174 103.829 2.345 0.170 1.430
N2_ C3_ #17 N4_ 65 64 66 0 120.097 115.369 4.728 0.500 1.055
N2_ C3_ #17 C6_ 65 64 4 1 119.616 117.401 2.215 0.110 1.036
N4_ C3_ #17 C6_ 66 64 4 1 120.287 118.254 2.033 0.090 1.010
C3_ N4_ #18 C5_ 64 66 63 0 107.967 103.779 4.188 0.450 1.206
C1_ C5_ #19 S1_ 3 63 44 1 122.240 120.481 1.759 0.063 0.935
C1_ C5_ #19 N4_ 3 63 66 1 125.614 123.049 2.565 0.135 0.950
S1_ C5_ #19 N4_ 44 63 66 0 112.146 114.516 -2.370 0.107 0.854
C3_ C6_ #20 N7_ 64 4 42 1 179.545 180.000 -0.455 0.002 0.473
TOTAL ANGLE STRAIN ENERGY = 10.3948
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S10 #1 N1_ 9 15 9 0 96.879 -1.645 -0.011 0.014 0.300
N1_ S10 #1 N1 9 15 9 0 96.879 -1.645 -0.011 0.014 0.300
S10 N1 #2 C1 15 9 3 0 120.900 10.120 -0.011 -0.139 0.500
C1 N1 #2 S10 3 9 15 0 120.900 10.120 0.010 0.076 0.300
N1 C1 #3 CL1 9 3 12 0 124.193 6.147 0.010 0.046 0.300
CL1 C1 #3 N1 12 3 9 0 124.193 6.147 0.020 0.155 0.500
N1 C1 #3 C5 9 3 63 2 119.776 -0.278 0.010 -0.002 0.300
C5 C1 #3 N1 63 3 9 2 119.776 -0.278 0.028 -0.006 0.300
CL1 C1 #3 C5 12 3 63 2 116.031 -1.186 0.020 -0.030 0.500
C5 C1 #3 CL1 63 3 12 2 116.031 -1.186 0.028 -0.025 0.300
N2 S1 #5 C5 65 44 63 0 93.616 -0.521 -0.012 0.015 0.978
C5 S1 #5 N2 63 44 65 0 93.616 -0.521 0.000 0.000 0.857
S1 N2 #6 C3 44 65 64 0 106.175 2.346 -0.012 -0.056 0.816
C3 N2 #6 S1 64 65 44 0 106.175 2.346 0.000 0.000 0.543
N2 C3 #7 N4 65 64 66 0 120.094 4.725 0.000 0.000 0.406
N4 C3 #7 N2 66 64 65 0 120.094 4.725 0.023 0.018 0.066
N2 C3 #7 C6 65 64 4 1 119.616 2.215 0.000 0.000 0.300
C6 C3 #7 N2 4 64 65 1 119.616 2.215 0.015 0.025 0.300
N4 C3 #7 C6 66 64 4 1 120.290 2.036 0.023 0.035 0.300
C6 C3 #7 N4 4 64 66 1 120.290 2.036 0.015 0.023 0.300
C3 N4 #8 C5 64 66 63 0 107.971 4.192 0.023 -0.042 -0.173
C5 N4 #8 C3 63 66 64 0 107.971 4.192 0.009 0.019 0.213
C1 C5 #9 S1 3 63 44 1 122.240 1.759 0.028 0.037 0.300
S1 C5 #9 C1 44 63 3 1 122.240 1.759 0.000 0.000 0.500
C1 C5 #9 N4 3 63 66 1 125.615 2.566 0.028 0.055 0.300
N4 C5 #9 C1 66 63 3 1 125.615 2.566 0.009 0.017 0.300
S1 C5 #9 N4 44 63 66 0 112.144 -2.372 0.000 0.001 0.542
N4 C5 #9 S1 66 63 44 0 112.144 -2.372 0.009 -0.019 0.365
S10 N1_ #12 C1_ 15 9 3 0 120.903 10.123 -0.011 -0.139 0.500
C1_ N1_ #12 S10 3 9 15 0 120.903 10.123 0.010 0.076 0.300
N1_ C1_ #13 CL1_ 9 3 12 0 124.189 6.143 0.010 0.046 0.300
CL1_ C1_ #13 N1_ 12 3 9 0 124.189 6.143 0.020 0.155 0.500
N1_ C1_ #13 C5_ 9 3 63 2 119.778 -0.276 0.010 -0.002 0.300
C5_ C1_ #13 N1_ 63 3 9 2 119.778 -0.276 0.028 -0.006 0.300
CL1_ C1_ #13 C5_ 12 3 63 2 116.033 -1.184 0.020 -0.030 0.500
C5_ C1_ #13 CL1_ 63 3 12 2 116.033 -1.184 0.028 -0.025 0.300
N2_ S1_ #15 C5_ 65 44 63 0 93.615 -0.522 -0.012 0.015 0.978
C5_ S1_ #15 N2_ 63 44 65 0 93.615 -0.522 0.000 0.000 0.857
S1_ N2_ #16 C3_ 44 65 64 0 106.174 2.345 -0.012 -0.056 0.816
C3_ N2_ #16 S1_ 64 65 44 0 106.174 2.345 0.000 0.000 0.543
N2_ C3_ #17 N4_ 65 64 66 0 120.097 4.728 0.000 0.000 0.406
N4_ C3_ #17 N2_ 66 64 65 0 120.097 4.728 0.023 0.018 0.066
N2_ C3_ #17 C6_ 65 64 4 1 119.616 2.215 0.000 0.000 0.300
C6_ C3_ #17 N2_ 4 64 65 1 119.616 2.215 0.015 0.026 0.300
N4_ C3_ #17 C6_ 66 64 4 1 120.287 2.033 0.023 0.035 0.300
C6_ C3_ #17 N4_ 4 64 66 1 120.287 2.033 0.015 0.023 0.300
C3_ N4_ #18 C5_ 64 66 63 0 107.967 4.188 0.023 -0.042 -0.173
C5_ N4_ #18 C3_ 63 66 64 0 107.967 4.188 0.009 0.019 0.213
C1_ C5_ #19 S1_ 3 63 44 1 122.240 1.759 0.028 0.037 0.300
S1_ C5_ #19 C1_ 44 63 3 1 122.240 1.759 0.000 0.000 0.500
C1_ C5_ #19 N4_ 3 63 66 1 125.614 2.565 0.028 0.055 0.300
N4_ C5_ #19 C1_ 66 63 3 1 125.614 2.565 0.009 0.017 0.300
S1_ C5_ #19 N4_ 44 63 66 0 112.146 -2.370 0.000 0.001 0.542
N4_ C5_ #19 S1_ 66 63 44 0 112.146 -2.370 0.009 -0.019 0.365
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4336
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 CL1 C5 #9 9 3 12 63 0.000 0.000 0.130
N1 C1 C5 CL1 #4 9 3 63 12 0.000 0.000 0.130
CL1 C1 C5 N1 #2 12 3 63 9 0.000 0.000 0.130
N2 C3 N4 C6 #10 65 64 66 4 0.000 0.000 0.040
N2 C3 C6 N4 #8 65 64 4 66 0.000 0.000 0.040
N4 C3 C6 N2 #6 66 64 4 65 0.000 0.000 0.040
C1 C5 S1 N4 #8 3 63 44 66 0.000 0.000 0.050
C1 C5 N4 S1 #5 3 63 66 44 0.000 0.000 0.050
S1 C5 N4 C1 #3 44 63 66 3 0.000 0.000 0.050
N1_ C1_ CL1_ C5_ #19 9 3 12 63 0.000 0.000 0.130
N1_ C1_ C5_ CL1_ #14 9 3 63 12 0.000 0.000 0.130
CL1_ C1_ C5_ N1_ #12 12 3 63 9 0.000 0.000 0.130
N2_ C3_ N4_ C6_ #20 65 64 66 4 0.000 0.000 0.040
N2_ C3_ C6_ N4_ #18 65 64 4 66 0.000 0.000 0.040
N4_ C3_ C6_ N2_ #16 66 64 4 65 0.000 0.000 0.040
C1_ C5_ S1_ N4_ #18 3 63 44 66 0.000 0.000 0.050
C1_ C5_ N4_ S1_ #15 3 63 66 44 0.000 0.000 0.050
S1_ C5_ N4_ C1_ #13 44 63 66 3 0.000 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S10 N1 #2 C1 #3 CL1 15 9 3 12 0 0.002 0.000 0.000 16.000 0.000
S10 N1 #2 C1 #3 C5 15 9 3 63 0 -179.999 0.000 0.000 16.000 0.000
S10 N1_ #12 C1_ #13 CL1_ 15 9 3 12 0 0.002 0.000 0.000 16.000 0.000
S10 N1_ #12 C1_ #13 C5_ 15 9 3 63 0 179.999 0.000 0.000 16.000 0.000
N1 S10 #1 N1_ #12 C1_ 9 15 9 3 0 179.999 0.000 0.000 1.423 0.000
N1 C1 #3 C5 #9 S1 9 3 63 44 1 0.000 0.000 0.000 2.500 0.000
N1 C1 #3 C5 #9 N4 9 3 63 66 1 -179.999 0.000 0.000 2.500 0.000
C1 N1 #2 S10 #1 N1_ 3 9 15 9 0 179.999 0.000 0.000 1.423 0.000
C1 C5 #9 S1 #5 N2 3 63 44 65 0 -179.999 0.000 0.000 7.000 0.000
C1 C5 #9 N4 #8 C3 3 63 66 64 0 179.999 0.000 0.000 7.000 0.000
CL1 C1 #3 C5 #9 S1 12 3 63 44 1 179.998 0.000 0.000 2.500 0.000
CL1 C1 #3 C5 #9 N4 12 3 63 66 1 0.000 0.000 0.000 2.500 0.000
S1 N2 #6 C3 #7 N4 44 65 64 66 0 -0.001 0.000 0.000 7.000 0.000
S1 N2 #6 C3 #7 C6 44 65 64 4 0 -179.999 0.000 0.000 7.000 0.000
S1 C5 #9 N4 #8 C3 44 63 66 64 0 0.001 0.000 0.000 7.000 0.000
N2 S1 #5 C5 #9 N4 65 44 63 66 0 -0.001 0.000 0.000 7.000 0.000
N2 C3 #7 N4 #8 C5 65 64 66 63 0 0.000 0.000 0.000 7.000 0.000
C3 N2 #6 S1 #5 C5 64 65 44 63 0 0.001 0.000 0.000 7.000 0.000
C5 N4 #8 C3 #7 C6 63 66 64 4 0 179.999 0.000 0.000 7.000 0.000
N1_ C1_ #13 C5_ #19 S1_ 9 3 63 44 1 0.002 0.000 0.000 2.500 0.000
N1_ C1_ #13 C5_ #19 N4_ 9 3 63 66 1 179.999 0.000 0.000 2.500 0.000
C1_ C5_ #19 S1_ #15 N2_ 3 63 44 65 0 179.999 0.000 0.000 7.000 0.000
C1_ C5_ #19 N4_ #18 C3_ 3 63 66 64 0 -179.999 0.000 0.000 7.000 0.000
CL1_ C1_ #13 C5_ #19 S1_ 12 3 63 44 1 180.000 0.000 0.000 2.500 0.000
CL1_ C1_ #13 C5_ #19 N4_ 12 3 63 66 1 -0.003 0.000 0.000 2.500 0.000
S1_ N2_ #16 C3_ #17 N4_ 44 65 64 66 0 0.001 0.000 0.000 7.000 0.000
S1_ N2_ #16 C3_ #17 C6_ 44 65 64 4 0 -180.000 0.000 0.000 7.000 0.000
S1_ C5_ #19 N4_ #18 C3_ 44 63 66 64 0 -0.001 0.000 0.000 7.000 0.000
N2_ S1_ #15 C5_ #19 N4_ 65 44 63 66 0 0.002 0.000 0.000 7.000 0.000
N2_ C3_ #17 N4_ #18 C5_ 65 64 66 63 0 0.000 0.000 0.000 7.000 0.000
C3_ N2_ #16 S1_ #15 C5_ 64 65 44 63 0 -0.001 0.000 0.000 7.000 0.000
C5_ N4_ #18 C3_ #17 C6_ 63 66 64 4 0 -179.999 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
120.448 14.615 37.949 -23.333 105.833 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL1 #4 S10 #1 3.128 5.129 8.943 -3.814 -2.293 4.240 0.266
S1 #5 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268
S1 #5 N1 #2 3.030 2.572 4.431 -1.859 -7.598 4.127 0.126
S1 #5 CL1 #4 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266
N2 #6 C1 #3 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070
C3 #7 N1 #2 4.555 -0.045 0.013 -0.058 -20.060 4.015 0.066
C3 #7 C1 #3 3.607 0.016 0.323 -0.306 27.109 4.095 0.067
C3 #7 CL1 #4 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136
N4 #8 N1 #2 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071
N4 #8 CL1 #4 3.022 1.243 2.591 -1.348 9.580 3.888 0.131
C5 #9 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134
C6 #10 S1 #5 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133
C6 #10 C5 #9 3.552 0.102 0.489 -0.387 10.906 4.174 0.068
N7 #11 S1 #5 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130
N7 #11 N2 #6 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072
N7 #11 N4 #8 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070
N7 #11 C5 #9 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068
N1_ #12 C1 #3 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069
N1_ #12 CL1 #4 4.694 -0.074 0.014 -0.088 7.607 3.952 0.137
C1_ #13 N1 #2 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069
CL1_ #14 S10 #1 3.128 5.130 8.944 -3.814 -2.293 4.240 0.266
CL1_ #14 N1 #2 4.694 -0.074 0.014 -0.088 7.607 3.952 0.137
S1_ #15 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268
S1_ #15 N1_ #12 3.030 2.571 4.430 -1.859 -7.598 4.127 0.126
S1_ #15 CL1_ #14 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266
N2_ #16 C1_ #13 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070
C3_ #17 N1_ #12 4.555 -0.045 0.013 -0.058 -20.060 4.015 0.066
C3_ #17 C1_ #13 3.607 0.017 0.323 -0.306 27.109 4.095 0.067
C3_ #17 CL1_ #14 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136
N4_ #18 N1_ #12 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071
N4_ #18 CL1_ #14 3.022 1.243 2.591 -1.348 9.580 3.888 0.131
C5_ #19 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134
C6_ #20 S1_ #15 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133
C6_ #20 C5_ #19 3.552 0.102 0.489 -0.387 10.906 4.174 0.068
N7_ #21 S1_ #15 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130
N7_ #21 N2_ #16 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072
N7_ #21 N4_ #18 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070
N7_ #21 C5_ #19 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOCWUN
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 10
N2 #5 9 N3 #6 9 C1 #7 1 C2 #8 3
C3 #9 2 C4 #10 2 C5 #11 2 C6 #12 2
C7 #13 3 C8 #14 3 C9 #15 1 H1 #16 21
H2 #17 21 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=O
N2 #5 N=C N3 #6 N=C C1 #7 CR C2 #8 C=ON
C3 #9 C=C C4 #10 C=C C5 #11 C=C C6 #12 C=C
C7 #13 C=N C8 #14 C=N C9 #15 CR H1 #16 HO
H2 #17 HO H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.229
N2 #5 -0.513 N3 #6 -0.513 C1 #7 0.138 C2 #8 0.616
C3 #9 -0.124 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.041
C7 #13 0.510 C8 #14 0.389 C9 #15 0.061 H1 #16 0.400
H2 #17 0.400 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.14102
Bond Stretching 2.38235
Angle Bending 7.82245
Out-of-Plane Bending 0.19010
Stretch-Bend 1.23718
Bond Torsion
Rotatable Bonds 11.35671
Ring Bonds 1.25538
Total Torsion 12.61209
Nonbonded
vdW Repulsion 55.14906
vdW Attraction -28.77004
Net vdW 26.37901
Electrostatic 32.51783
RMS gradient = 1.84E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #8 7 3 0 1.232 1.222 0.010 0.083 12.950
O2 #2 N2 #5 6 9 0 1.400 1.395 0.005 0.009 4.491
O2 #2 H1 #16 6 21 0 0.975 0.972 0.003 0.006 7.794
O3 #3 N3 #6 6 9 0 1.398 1.395 0.003 0.003 4.491
O3 #3 H2 #17 6 21 0 0.976 0.972 0.004 0.009 7.794
N1 #4 C2 #8 10 3 0 1.400 1.369 0.031 0.389 5.829
N1 #4 C6 #12 10 2 0 1.392 1.362 0.030 0.381 6.329
N1 #4 C7 #13 10 3 0 1.401 1.369 0.032 0.399 5.829
N2 #5 C8 #14 9 3 0 1.303 1.290 0.013 0.115 10.077
N3 #6 C7 #13 9 3 0 1.305 1.290 0.015 0.156 10.077
C1 #7 C3 #9 1 2 0 1.495 1.482 0.013 0.057 4.539
C1 #7 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #7 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C1 #7 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #8 C3 #9 3 2 1 1.505 1.468 0.037 0.412 4.565
C3 #9 C4 #10 2 2 0 1.341 1.333 0.008 0.043 9.505
C4 #10 C5 #11 2 2 1 1.435 1.430 0.005 0.009 5.310
C4 #10 H6 #21 2 5 0 1.086 1.083 0.003 0.003 5.170
C5 #11 C6 #12 2 2 0 1.337 1.333 0.004 0.011 9.505
C5 #11 H7 #22 2 5 0 1.085 1.083 0.002 0.002 5.170
C6 #12 H8 #23 2 5 0 1.085 1.083 0.002 0.002 5.170
C7 #13 C8 #14 3 3 1 1.518 1.489 0.029 0.256 4.418
C8 #14 C9 #15 3 1 0 1.503 1.492 0.011 0.033 4.190
C9 #15 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #15 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #15 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.3824
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O2 #2 H1 9 6 21 0 102.500 101.592 0.908 0.020 1.115
N3 O3 #3 H2 9 6 21 0 102.382 101.592 0.790 0.015 1.115
C2 N1 #4 C6 3 10 2 0 120.375 120.703 -0.328 0.002 1.000
C2 N1 #4 C7 3 10 3 0 119.419 120.274 -0.855 0.011 0.709
C6 N1 #4 C7 2 10 3 0 120.068 120.703 -0.635 0.009 1.000
O2 N2 #5 C8 6 9 3 0 110.974 106.872 4.102 0.566 1.579
O3 N3 #6 C7 6 9 3 0 113.741 106.872 6.869 1.555 1.579
C3 C1 #7 H3 2 1 5 0 110.596 110.292 0.304 0.001 0.632
C3 C1 #7 H4 2 1 5 0 111.779 110.292 1.487 0.030 0.632
C3 C1 #7 H5 2 1 5 0 110.500 110.292 0.208 0.001 0.632
H3 C1 #7 H4 5 1 5 0 107.609 108.836 -1.227 0.017 0.516
H3 C1 #7 H5 5 1 5 0 108.641 108.836 -0.195 0.000 0.516
H4 C1 #7 H5 5 1 5 0 107.587 108.836 -1.249 0.018 0.516
O1 C2 #8 N1 7 3 10 0 124.480 127.152 -2.672 0.145 0.907
O1 C2 #8 C3 7 3 2 1 118.407 122.623 -4.216 0.375 0.936
N1 C2 #8 C3 10 3 2 1 116.987 111.721 5.266 0.610 1.042
C1 C3 #9 C2 1 2 3 1 116.890 116.104 0.786 0.009 0.698
C1 C3 #9 C4 1 2 2 0 123.683 122.141 1.542 0.035 0.672
C2 C3 #9 C4 3 2 2 1 119.423 111.297 8.126 0.744 0.545
C3 C4 #10 C5 2 2 2 1 120.797 121.550 -0.753 0.009 0.747
C3 C4 #10 H6 2 2 5 0 121.420 121.004 0.416 0.002 0.535
C5 C4 #10 H6 2 2 5 1 117.777 118.442 -0.665 0.005 0.463
C4 C5 #11 C6 2 2 2 1 120.041 121.550 -1.509 0.038 0.747
C4 C5 #11 H7 2 2 5 1 118.841 118.442 0.399 0.002 0.463
C6 C5 #11 H7 2 2 5 0 121.084 121.004 0.080 0.000 0.535
N1 C6 #12 C5 10 2 2 0 122.335 120.828 1.507 0.049 1.003
N1 C6 #12 H8 10 2 5 0 117.489 114.859 2.630 0.099 0.667
C5 C6 #12 H8 2 2 5 0 120.124 121.004 -0.880 0.009 0.535
N1 C7 #13 N3 10 3 9 0 129.305 120.697 8.608 1.687 1.105
N1 C7 #13 C8 10 3 3 1 115.606 110.421 5.185 0.641 1.129
N3 C7 #13 C8 9 3 3 1 115.045 115.704 -0.659 0.010 1.050
N2 C8 #14 C7 9 3 3 1 117.238 115.704 1.534 0.054 1.050
N2 C8 #14 C9 9 3 1 0 126.101 119.788 6.313 0.817 0.978
C7 C8 #14 C9 3 3 1 1 116.586 114.612 1.974 0.102 1.214
C8 C9 #15 H9 3 1 5 0 109.202 108.385 0.817 0.009 0.650
C8 C9 #15 H10 3 1 5 0 110.590 108.385 2.205 0.068 0.650
C8 C9 #15 H11 3 1 5 0 110.258 108.385 1.873 0.049 0.650
H9 C9 #15 H10 5 1 5 0 108.995 108.836 0.159 0.000 0.516
H9 C9 #15 H11 5 1 5 0 109.430 108.836 0.594 0.004 0.516
H10 C9 #15 H11 5 1 5 0 108.340 108.836 -0.496 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8225
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O2 #2 H1 9 6 21 0 102.500 0.908 0.005 0.004 0.300
H1 O2 #2 N2 21 6 9 0 102.500 0.908 0.003 0.001 0.100
N3 O3 #3 H2 9 6 21 0 102.382 0.790 0.003 0.002 0.300
H2 O3 #3 N3 21 6 9 0 102.382 0.790 0.004 0.001 0.100
C2 N1 #4 C6 3 10 2 0 120.375 -0.328 0.031 -0.008 0.300
C6 N1 #4 C2 2 10 3 0 120.375 -0.328 0.030 -0.007 0.300
C2 N1 #4 C7 3 10 3 0 119.419 -0.855 0.031 0.015 -0.219
C7 N1 #4 C2 3 10 3 0 119.419 -0.855 0.032 0.015 -0.219
C6 N1 #4 C7 2 10 3 0 120.068 -0.635 0.030 -0.014 0.300
C7 N1 #4 C6 3 10 2 0 120.068 -0.635 0.032 -0.015 0.300
O2 N2 #5 C8 6 9 3 0 110.974 4.102 0.005 0.016 0.300
C8 N2 #5 O2 3 9 6 0 110.974 4.102 0.013 0.039 0.300
O3 N3 #6 C7 6 9 3 0 113.741 6.869 0.003 0.017 0.300
C7 N3 #6 O3 3 9 6 0 113.741 6.869 0.015 0.077 0.300
C3 C1 #7 H3 2 1 5 0 110.596 0.304 0.013 0.002 0.234
H3 C1 #7 C3 5 1 2 0 110.596 0.304 0.002 0.000 0.088
C3 C1 #7 H4 2 1 5 0 111.779 1.487 0.013 0.012 0.234
H4 C1 #7 C3 5 1 2 0 111.779 1.487 0.002 0.001 0.088
C3 C1 #7 H5 2 1 5 0 110.500 0.208 0.013 0.002 0.234
H5 C1 #7 C3 5 1 2 0 110.500 0.208 0.002 0.000 0.088
H3 C1 #7 H4 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115
H4 C1 #7 H3 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115
H3 C1 #7 H5 5 1 5 0 108.641 -0.195 0.002 0.000 0.115
H5 C1 #7 H3 5 1 5 0 108.641 -0.195 0.002 0.000 0.115
H4 C1 #7 H5 5 1 5 0 107.587 -1.249 0.002 -0.001 0.115
H5 C1 #7 H4 5 1 5 0 107.587 -1.249 0.002 -0.001 0.115
O1 C2 #8 N1 7 3 10 0 124.480 -2.672 0.010 -0.049 0.771
N1 C2 #8 O1 10 3 7 0 124.480 -2.672 0.031 -0.074 0.353
O1 C2 #8 C3 7 3 2 1 118.407 -4.216 0.010 -0.080 0.794
C3 C2 #8 O1 2 3 7 1 118.407 -4.216 0.037 -0.083 0.214
N1 C2 #8 C3 10 3 2 1 116.987 5.266 0.031 0.249 0.600
C3 C2 #8 N1 2 3 10 1 116.987 5.266 0.037 0.145 0.298
C1 C3 #9 C2 1 2 3 2 116.890 0.786 0.013 0.006 0.244
C2 C3 #9 C1 3 2 1 2 116.890 0.786 0.037 0.021 0.292
C1 C3 #9 C4 1 2 2 0 123.683 1.542 0.013 0.011 0.203
C4 C3 #9 C1 2 2 1 0 123.683 1.542 0.008 0.006 0.207
C2 C3 #9 C4 3 2 2 2 119.423 8.126 0.037 0.084 0.112
C4 C3 #9 C2 2 2 3 2 119.423 8.126 0.008 0.025 0.155
C3 C4 #10 C5 2 2 2 1 120.797 -0.753 0.008 -0.003 0.219
C5 C4 #10 C3 2 2 2 1 120.797 -0.753 0.005 -0.002 0.250
C3 C4 #10 H6 2 2 5 0 121.420 0.416 0.008 0.002 0.207
H6 C4 #10 C3 5 2 2 0 121.420 0.416 0.003 0.000 0.157
C5 C4 #10 H6 2 2 5 1 117.777 -0.665 0.005 -0.002 0.267
H6 C4 #10 C5 5 2 2 1 117.777 -0.665 0.003 -0.001 0.159
C4 C5 #11 C6 2 2 2 1 120.041 -1.509 0.005 -0.005 0.250
C6 C5 #11 C4 2 2 2 1 120.041 -1.509 0.004 -0.003 0.219
C4 C5 #11 H7 2 2 5 1 118.841 0.399 0.005 0.001 0.267
H7 C5 #11 C4 5 2 2 1 118.841 0.399 0.002 0.000 0.159
C6 C5 #11 H7 2 2 5 0 121.084 0.080 0.004 0.000 0.207
H7 C5 #11 C6 5 2 2 0 121.084 0.080 0.002 0.000 0.157
N1 C6 #12 C5 10 2 2 0 122.335 1.507 0.030 0.034 0.300
C5 C6 #12 N1 2 2 10 0 122.335 1.507 0.004 0.005 0.300
N1 C6 #12 H8 10 2 5 0 117.489 2.630 0.030 0.059 0.300
H8 C6 #12 N1 5 2 10 0 117.489 2.630 0.002 0.001 0.100
C5 C6 #12 H8 2 2 5 0 120.124 -0.880 0.004 -0.002 0.207
H8 C6 #12 C5 5 2 2 0 120.124 -0.880 0.002 -0.001 0.157
N1 C7 #13 N3 10 3 9 0 129.305 8.608 0.032 0.206 0.300
N3 C7 #13 N1 9 3 10 0 129.305 8.608 0.015 0.096 0.300
N1 C7 #13 C8 10 3 3 1 115.606 5.185 0.032 0.124 0.300
C8 C7 #13 N1 3 3 10 1 115.606 5.185 0.029 0.114 0.300
N3 C7 #13 C8 9 3 3 1 115.045 -0.659 0.015 -0.007 0.300
C8 C7 #13 N3 3 3 9 1 115.045 -0.659 0.029 -0.014 0.300
N2 C8 #14 C7 9 3 3 1 117.238 1.534 0.013 0.015 0.300
C7 C8 #14 N2 3 3 9 1 117.238 1.534 0.029 0.034 0.300
N2 C8 #14 C9 9 3 1 0 126.101 6.313 0.013 0.061 0.300
C9 C8 #14 N2 1 3 9 0 126.101 6.313 0.011 0.051 0.300
C7 C8 #14 C9 3 3 1 2 116.586 1.974 0.029 0.021 0.145
C9 C8 #14 C7 1 3 3 2 116.586 1.974 0.011 0.016 0.303
C8 C9 #15 H9 3 1 5 0 109.202 0.817 0.011 0.003 0.157
H9 C9 #15 C8 5 1 3 0 109.202 0.817 0.000 0.000 0.115
C8 C9 #15 H10 3 1 5 0 110.590 2.205 0.011 0.009 0.157
H10 C9 #15 C8 5 1 3 0 110.590 2.205 0.000 0.000 0.115
C8 C9 #15 H11 3 1 5 0 110.258 1.873 0.011 0.008 0.157
H11 C9 #15 C8 5 1 3 0 110.258 1.873 0.000 0.000 0.115
H9 C9 #15 H10 5 1 5 0 108.995 0.159 0.000 0.000 0.115
H10 C9 #15 H9 5 1 5 0 108.995 0.159 0.000 0.000 0.115
H9 C9 #15 H11 5 1 5 0 109.430 0.594 0.000 0.000 0.115
H11 C9 #15 H9 5 1 5 0 109.430 0.594 0.000 0.000 0.115
H10 C9 #15 H11 5 1 5 0 108.340 -0.496 0.000 0.000 0.115
H11 C9 #15 H10 5 1 5 0 108.340 -0.496 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2372
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 C7 #13 3 10 2 3 -3.727 -0.006 -0.020
C2 N1 C7 C6 #12 3 10 3 2 3.692 -0.006 -0.020
C6 N1 C7 C2 #8 2 10 3 3 -3.716 -0.006 -0.020
O1 C2 N1 C3 #9 7 3 10 2 -3.705 0.035 0.116
O1 C2 C3 N1 #4 7 3 2 10 3.472 0.031 0.116
N1 C2 C3 O1 #1 10 3 2 7 -3.427 0.030 0.116
C1 C3 C2 C4 #10 1 2 3 2 -0.655 0.000 0.026
C1 C3 C4 C2 #8 1 2 2 3 0.702 0.000 0.026
C2 C3 C4 C1 #7 3 2 2 1 -0.671 0.000 0.026
C3 C4 C5 H6 #21 2 2 2 5 0.719 0.000 0.013
C3 C4 H6 C5 #11 2 2 5 2 -0.724 0.000 0.013
C5 C4 H6 C3 #9 2 2 5 2 0.698 0.000 0.013
C4 C5 C6 H7 #22 2 2 2 5 1.807 0.001 0.013
C4 C5 H7 C6 #12 2 2 5 2 -1.786 0.001 0.013
C6 C5 H7 C4 #10 2 2 5 2 1.827 0.001 0.013
N1 C6 C5 H8 #23 10 2 2 5 -2.308 0.002 0.020
N1 C6 H8 C5 #11 10 2 5 2 2.198 0.002 0.020
C5 C6 H8 N1 #4 2 2 5 10 -2.255 0.002 0.020
N1 C7 N3 C8 #14 10 3 9 3 -2.323 0.015 0.130
N1 C7 C8 N3 #6 10 3 3 9 1.994 0.011 0.130
N3 C7 C8 N1 #4 9 3 3 10 -1.984 0.011 0.130
N2 C8 C7 C9 #15 9 3 3 1 -2.653 0.020 0.130
N2 C8 C9 C7 #13 9 3 1 3 2.920 0.024 0.130
C7 C8 C9 N2 #5 3 3 1 9 -2.638 0.020 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1901
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #8 N1 #4 C6 7 3 10 2 0 174.082 0.064 0.000 6.000 0.000
O1 C2 #8 N1 #4 C7 7 3 10 3 0 -10.198 0.617 0.776 -0.585 -0.145
O1 C2 #8 C3 #9 C1 7 3 2 1 1 5.485 -0.693 -0.401 2.028 -0.318
O1 C2 #8 C3 #9 C4 7 3 2 2 1 -173.763 0.024 0.362 1.978 0.000
O2 N2 #5 C8 #14 C7 6 9 3 3 0 -177.654 0.027 0.000 16.000 0.000
O2 N2 #5 C8 #14 C9 6 9 3 1 0 -0.938 0.004 0.000 16.000 0.000
O3 N3 #6 C7 #13 N1 6 9 3 10 0 -8.956 0.388 0.000 16.000 0.000
O3 N3 #6 C7 #13 C8 6 9 3 3 0 173.609 0.198 0.000 16.000 0.000
N1 C2 #8 C3 #9 C1 10 3 2 1 1 -178.412 0.001 -0.084 2.214 -0.610
N1 C2 #8 C3 #9 C4 10 3 2 2 1 2.340 0.476 0.095 1.583 0.380
N1 C6 #12 C5 #11 C4 10 2 2 2 0 1.077 0.004 0.000 12.000 0.000
N1 C6 #12 C5 #11 H7 10 2 2 5 0 178.966 0.004 0.000 12.000 0.000
N1 C7 #13 C8 #14 N2 10 3 3 9 1 -66.092 0.501 0.000 0.600 0.000
N1 C7 #13 C8 #14 C9 10 3 3 1 1 116.875 0.477 0.000 0.600 0.000
N2 C8 #14 C7 #13 N3 9 3 3 9 1 111.708 0.518 0.000 0.600 0.000
N2 C8 #14 C9 #15 H9 9 3 1 5 0 -72.729 0.397 0.000 0.400 0.300
N2 C8 #14 C9 #15 H10 9 3 1 5 0 167.336 0.051 0.000 0.400 0.300
N2 C8 #14 C9 #15 H11 9 3 1 5 0 47.537 0.249 0.000 0.400 0.300
N3 C7 #13 N1 #4 C2 9 3 10 3 0 147.228 1.758 0.000 6.000 0.000
N3 C7 #13 N1 #4 C6 9 3 10 2 0 -37.038 2.177 0.000 6.000 0.000
N3 C7 #13 C8 #14 C9 9 3 3 1 1 -65.325 0.495 0.000 0.600 0.000
C1 C3 #9 C4 #10 C5 1 2 2 2 0 179.537 0.001 0.000 12.000 0.000
C1 C3 #9 C4 #10 H6 1 2 2 5 0 0.380 0.001 0.000 12.000 0.000
C2 N1 #4 C6 #12 C5 3 10 2 2 0 0.107 0.000 0.000 6.000 0.000
C2 N1 #4 C6 #12 H8 3 10 2 5 0 177.505 0.011 0.000 6.000 0.000
C2 N1 #4 C7 #13 C8 3 10 3 3 2 -35.348 2.008 0.000 6.000 0.000
C2 C3 #9 C1 #7 H3 3 2 1 5 2 -60.699 0.000 0.000 0.000 -0.108
C2 C3 #9 C1 #7 H4 3 2 1 5 2 179.422 0.000 0.000 0.000 -0.108
C2 C3 #9 C1 #7 H5 3 2 1 5 2 59.635 0.000 0.000 0.000 -0.108
C2 C3 #9 C4 #10 C5 3 2 2 2 0 -1.269 0.006 0.000 12.000 0.000
C2 C3 #9 C4 #10 H6 3 2 2 5 0 179.573 0.001 0.000 12.000 0.000
C3 C2 #8 N1 #4 C6 2 3 10 2 2 -1.760 0.006 0.000 6.000 0.000
C3 C2 #8 N1 #4 C7 2 3 10 3 2 173.960 0.066 0.000 6.000 0.000
C3 C4 #10 C5 #11 C6 2 2 2 2 1 -0.436 0.971 0.094 1.621 0.877
C3 C4 #10 C5 #11 H7 2 2 2 5 1 -178.372 0.000 0.317 1.421 -0.870
C4 C3 #9 C1 #7 H3 2 2 1 5 0 118.513 -0.720 0.501 -0.410 -0.535
C4 C3 #9 C1 #7 H4 2 2 1 5 0 -1.365 -0.034 0.501 -0.410 -0.535
C4 C3 #9 C1 #7 H5 2 2 1 5 0 -121.152 -0.714 0.501 -0.410 -0.535
C4 C5 #11 C6 #12 H8 2 2 2 5 0 -176.255 0.051 0.000 12.000 0.000
C5 C6 #12 N1 #4 C7 2 2 10 3 0 -175.586 0.036 0.000 6.000 0.000
C6 N1 #4 C7 #13 C8 2 10 3 3 2 140.385 2.439 0.000 6.000 0.000
C6 C5 #11 C4 #10 H6 2 2 2 5 1 178.751 0.000 0.317 1.421 -0.870
C7 N1 #4 C6 #12 H8 3 10 2 5 0 1.812 0.006 0.000 6.000 0.000
C7 N3 #6 O3 #3 H2 3 9 6 21 0 -176.506 0.013 0.000 3.600 0.000
C7 C8 #14 C9 #15 H9 3 3 1 5 2 104.006 0.372 0.000 0.000 0.446
C7 C8 #14 C9 #15 H10 3 3 1 5 2 -15.929 0.373 0.000 0.000 0.446
C7 C8 #14 C9 #15 H11 3 3 1 5 2 -135.728 0.375 0.000 0.000 0.446
C8 N2 #5 O2 #2 H1 3 9 6 21 0 -178.385 0.003 0.000 3.600 0.000
H6 C4 #10 C5 #11 H7 5 2 2 5 1 0.815 -0.406 -0.406 1.767 0.000
H7 C5 #11 C6 #12 H8 5 2 2 5 0 1.635 0.010 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 12.6121
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
70.254 26.379 55.149 -28.770 32.518 11.357
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.977 -0.053 0.016 -0.069 15.841 3.526 0.076
N1 #4 O2 #2 4.313 -0.045 0.011 -0.056 5.874 3.742 0.071
N1 #4 O3 #3 2.768 1.321 2.322 -1.001 6.820 3.742 0.071
N2 #5 O1 #1 3.286 -0.017 0.270 -0.287 29.108 3.655 0.072
N2 #5 N1 #4 3.025 0.555 1.233 -0.678 9.516 3.841 0.072
N3 #6 O1 #1 3.983 -0.058 0.024 -0.082 24.077 3.655 0.072
N3 #6 N2 #5 3.296 0.045 0.403 -0.357 19.588 3.789 0.072
C1 #7 O1 #1 2.781 1.187 2.104 -0.917 -6.931 3.747 0.067
C1 #7 N1 #4 3.821 -0.069 0.095 -0.164 -2.036 3.914 0.070
C2 #8 O2 #2 4.343 -0.044 0.012 -0.056 -15.683 3.799 0.067
C2 #8 O3 #3 4.022 -0.060 0.032 -0.092 -16.917 3.799 0.067
C2 #8 N2 #5 3.318 0.098 0.488 -0.390 -31.138 3.892 0.069
C2 #8 N3 #6 3.616 -0.049 0.174 -0.223 -21.453 3.892 0.069
C3 #9 N2 #5 4.516 -0.047 0.014 -0.061 4.619 4.015 0.066
C4 #10 O1 #1 3.551 -0.024 0.206 -0.230 5.913 3.916 0.061
C4 #10 N1 #4 2.801 2.771 4.251 -1.480 3.001 4.055 0.068
C5 #11 O1 #1 4.044 -0.058 0.040 -0.099 6.936 3.916 0.061
C5 #11 O3 #3 3.994 -0.062 0.052 -0.114 4.151 3.936 0.063
C5 #11 N3 #6 4.338 -0.056 0.024 -0.080 5.824 4.015 0.066
C5 #11 C1 #7 3.818 -0.052 0.151 -0.204 -1.335 4.075 0.067
C5 #11 C2 #8 2.816 2.856 4.356 -1.499 -8.024 4.095 0.067
C6 #12 O1 #1 3.570 -0.029 0.194 -0.222 1.608 3.916 0.061
C6 #12 O3 #3 2.795 1.895 3.040 -1.146 1.613 3.936 0.063
C6 #12 N2 #5 4.002 -0.066 0.069 -0.136 1.724 4.015 0.066
C6 #12 N3 #6 3.014 1.023 1.874 -0.851 1.710 4.015 0.066
C6 #12 C1 #7 4.285 -0.061 0.035 -0.096 -0.434 4.075 0.067
C6 #12 C3 #9 2.791 4.015 5.884 -1.869 0.445 4.193 0.068
C7 #13 O1 #1 2.800 1.183 2.092 -0.909 -25.402 3.776 0.066
C7 #13 O2 #2 3.647 -0.063 0.113 -0.175 -11.577 3.799 0.067
C7 #13 C3 #9 3.771 -0.041 0.188 -0.229 -4.115 4.095 0.067
C7 #13 C4 #10 4.199 -0.065 0.049 -0.114 -5.979 4.095 0.067
C7 #13 C5 #11 3.656 -0.006 0.274 -0.280 -5.141 4.095 0.067
C8 #14 O1 #1 2.702 1.815 2.956 -1.141 -26.753 3.776 0.066
C8 #14 O3 #3 3.651 -0.063 0.111 -0.174 -8.821 3.799 0.067
C8 #14 C2 #8 2.859 1.818 2.976 -1.158 20.504 3.984 0.068
C8 #14 C3 #9 4.292 -0.062 0.037 -0.098 -3.683 4.095 0.067
C8 #14 C6 #12 3.668 -0.011 0.264 -0.275 -1.068 4.095 0.067
C9 #15 O1 #1 3.070 0.253 0.739 -0.486 -3.701 3.747 0.067
C9 #15 O2 #2 2.691 1.939 3.141 -1.202 -1.868 3.771 0.068
C9 #15 O3 #3 4.313 -0.044 0.012 -0.056 -1.565 3.771 0.068
C9 #15 N1 #4 3.571 -0.034 0.220 -0.254 -0.961 3.914 0.070
C9 #15 N3 #6 3.066 0.478 1.103 -0.625 -2.501 3.867 0.069
C9 #15 C2 #8 3.688 -0.049 0.167 -0.216 3.336 3.961 0.068
H1 #16 C8 #14 3.003 -0.015 0.106 -0.121 12.693 3.299 0.033
H2 #17 C7 #13 3.026 -0.018 0.097 -0.115 16.516 3.299 0.033
H3 #18 O1 #1 2.743 0.088 0.319 -0.231 0.000 3.280 0.036
H3 #18 C2 #8 2.840 0.238 0.509 -0.271 0.000 3.633 0.027
H3 #18 C4 #10 3.205 0.045 0.192 -0.147 0.000 3.793 0.025
H4 #19 C2 #8 3.498 -0.026 0.044 -0.070 0.000 3.633 0.027
H4 #19 C4 #10 2.647 0.896 1.397 -0.501 0.000 3.793 0.025
H5 #20 O1 #1 2.795 0.053 0.258 -0.205 0.000 3.280 0.036
H5 #20 C2 #8 2.831 0.250 0.527 -0.277 0.000 3.633 0.027
H5 #20 C4 #10 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H6 #21 C1 #7 2.755 0.331 0.648 -0.317 1.841 3.599 0.028
H6 #21 C2 #8 3.465 -0.025 0.050 -0.075 6.542 3.633 0.027
H6 #21 C6 #12 3.361 0.002 0.110 -0.108 -0.449 3.793 0.025
H6 #21 H4 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H7 #22 N1 #4 3.378 -0.026 0.058 -0.084 -2.496 3.563 0.030
H7 #22 C2 #8 3.901 -0.023 0.011 -0.034 7.760 3.633 0.027
H7 #22 C3 #9 3.379 -0.001 0.103 -0.104 -1.349 3.793 0.025
H7 #22 H6 #21 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
H8 #23 O3 #3 2.315 1.324 2.056 -0.732 -7.099 3.325 0.035
H8 #23 N3 #6 2.748 0.240 0.533 -0.293 -9.133 3.489 0.031
H8 #23 C2 #8 3.387 -0.020 0.066 -0.087 6.690 3.633 0.027
H8 #23 C3 #9 3.875 -0.024 0.019 -0.043 -1.571 3.793 0.025
H8 #23 C4 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H8 #23 C7 #13 2.607 0.737 1.206 -0.469 7.171 3.633 0.027
H8 #23 H7 #22 2.442 0.076 0.230 -0.154 2.249 2.970 0.022
H9 #24 O2 #2 2.863 0.035 0.222 -0.187 0.000 3.325 0.035
H9 #24 N2 #5 2.906 0.083 0.288 -0.205 0.000 3.489 0.031
H9 #24 N3 #6 3.303 -0.027 0.062 -0.089 0.000 3.489 0.031
H9 #24 C7 #13 3.170 0.015 0.148 -0.133 0.000 3.633 0.027
H10 #25 O1 #1 2.991 -0.017 0.115 -0.132 0.000 3.280 0.036
H10 #25 N1 #4 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030
H10 #25 N2 #5 3.362 -0.030 0.050 -0.079 0.000 3.489 0.031
H10 #25 N3 #6 2.941 0.062 0.251 -0.189 0.000 3.489 0.031
H10 #25 C2 #8 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027
H10 #25 C7 #13 2.609 0.730 1.197 -0.467 0.000 3.633 0.027
H11 #26 O1 #1 2.994 -0.018 0.113 -0.131 0.000 3.280 0.036
H11 #26 O2 #2 2.542 0.423 0.825 -0.402 0.000 3.325 0.035
H11 #26 N2 #5 2.778 0.200 0.474 -0.273 0.000 3.489 0.031
H11 #26 C2 #8 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H11 #26 C7 #13 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DODNOZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S1 #2 18 O1 #3 32 O2 #4 32
C1 #5 1 C2 #6 1 S2 #7 18 O3 #8 32
O4 #9 32 C3 #10 1 C4 #11 1 S3 #12 18
O5 #13 32 O6 #14 32 C7 #15 1 C8 #16 1
H11 #17 5 H12 #18 5 H21 #19 5 H22 #20 5
H23 #21 5 H31 #22 5 H32 #23 5 H41 #24 5
H42 #25 5 H43 #26 5 H71 #27 5 H72 #28 5
H81 #29 5 H82 #30 5 H83 #31 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S1 #2 SO2N O1 #3 O2S O2 #4 O2S
C1 #5 CR C2 #6 CR S2 #7 SO2N O3 #8 O2S
O4 #9 O2S C3 #10 CR C4 #11 CR S3 #12 SO2N
O5 #13 O2S O6 #14 O2S C7 #15 CR C8 #16 CR
H11 #17 HC H12 #18 HC H21 #19 HC H22 #20 HC
H23 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC
H42 #25 HC H43 #26 HC H71 #27 HC H72 #28 HC
H81 #29 HC H82 #30 HC H83 #31 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.414 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650
C1 #5 0.105 C2 #6 0.000 S2 #7 1.333 O3 #8 -0.650
O4 #9 -0.650 C3 #10 0.105 C4 #11 0.000 S3 #12 1.333
O5 #13 -0.650 O6 #14 -0.650 C7 #15 0.105 C8 #16 0.000
H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000
H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000
H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000
H81 #29 0.000 H82 #30 0.000 H83 #31 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 S2 #7 0.000 O3 #8 0.000
O4 #9 0.000 C3 #10 0.000 C4 #11 0.000 S3 #12 0.000
O5 #13 0.000 O6 #14 0.000 C7 #15 0.000 C8 #16 0.000
H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000
H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000
H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000
H81 #29 0.000 H82 #30 0.000 H83 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -309.76326
Bond Stretching 2.05313
Angle Bending 9.21711
Out-of-Plane Bending 0.00000
Stretch-Bend -0.07468
Bond Torsion
Rotatable Bonds -5.35833
Ring Bonds 0.00000
Total Torsion -5.35833
Nonbonded
vdW Repulsion 50.97192
vdW Attraction -38.02693
Net vdW 12.94499
Electrostatic -328.54547
RMS gradient = 2.01E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S1 #2 43 18 0 1.662 1.710 -0.048 0.615 3.301
N1 #1 S2 #7 43 18 0 1.671 1.710 -0.039 0.400 3.301
N1 #1 S3 #12 43 18 0 1.665 1.710 -0.045 0.531 3.301
S1 #2 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #2 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #2 C1 #5 18 1 0 1.796 1.772 0.024 0.130 3.258
C1 #5 C2 #6 1 1 0 1.514 1.508 0.006 0.010 4.258
C1 #5 H11 #17 1 5 0 1.090 1.093 -0.003 0.003 4.766
C1 #5 H12 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #6 H21 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #6 H22 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H23 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
S2 #7 O3 #8 18 32 0 1.450 1.450 0.000 0.000 10.748
S2 #7 O4 #9 18 32 0 1.448 1.450 -0.002 0.002 10.748
S2 #7 C3 #10 18 1 0 1.793 1.772 0.021 0.100 3.258
C3 #10 C4 #11 1 1 0 1.515 1.508 0.007 0.015 4.258
C3 #10 H31 #22 1 5 0 1.089 1.093 -0.004 0.005 4.766
C3 #10 H32 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #11 H41 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #11 H42 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #11 H43 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
S3 #12 O5 #13 18 32 0 1.449 1.450 -0.001 0.000 10.748
S3 #12 O6 #14 18 32 0 1.450 1.450 0.000 0.000 10.748
S3 #12 C7 #15 18 1 0 1.802 1.772 0.030 0.193 3.258
C7 #15 C8 #16 1 1 0 1.518 1.508 0.010 0.030 4.258
C7 #15 H71 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766
C7 #15 H72 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #16 H81 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #16 H82 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #16 H83 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.0531
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 116.355 120.463 -4.108 0.435 1.144
S1 N1 #1 S3 18 43 18 0 118.033 120.463 -2.430 0.151 1.144
S2 N1 #1 S3 18 43 18 0 116.721 120.463 -3.742 0.360 1.144
N1 S1 #2 O1 43 18 32 0 108.740 108.548 0.192 0.001 1.569
N1 S1 #2 O2 43 18 32 0 108.868 108.548 0.320 0.004 1.569
N1 S1 #2 C1 43 18 1 0 106.804 98.014 8.790 2.303 1.449
O1 S1 #2 O2 32 18 32 0 119.572 120.924 -1.352 0.063 1.569
O1 S1 #2 C1 32 18 1 0 104.305 107.066 -2.761 0.246 1.446
O2 S1 #2 C1 32 18 1 0 107.815 107.066 0.749 0.018 1.446
S1 C1 #5 C2 18 1 1 0 113.598 109.315 4.283 0.426 1.093
S1 C1 #5 H11 18 1 5 0 110.058 106.855 3.203 0.146 0.663
S1 C1 #5 H12 18 1 5 0 105.345 106.855 -1.510 0.034 0.663
C2 C1 #5 H11 1 1 5 0 111.956 110.549 1.407 0.027 0.636
C2 C1 #5 H12 1 1 5 0 109.192 110.549 -1.357 0.026 0.636
H11 C1 #5 H12 5 1 5 0 106.212 108.836 -2.624 0.079 0.516
C1 C2 #6 H21 1 1 5 0 110.132 110.549 -0.417 0.002 0.636
C1 C2 #6 H22 1 1 5 0 111.652 110.549 1.103 0.017 0.636
C1 C2 #6 H23 1 1 5 0 111.176 110.549 0.627 0.005 0.636
H21 C2 #6 H22 5 1 5 0 107.696 108.836 -1.140 0.015 0.516
H21 C2 #6 H23 5 1 5 0 107.995 108.836 -0.841 0.008 0.516
H22 C2 #6 H23 5 1 5 0 108.045 108.836 -0.791 0.007 0.516
N1 S2 #7 O3 43 18 32 0 110.384 108.548 1.836 0.115 1.569
N1 S2 #7 O4 43 18 32 0 109.120 108.548 0.572 0.011 1.569
N1 S2 #7 C3 43 18 1 0 104.593 98.014 6.579 1.312 1.449
O3 S2 #7 O4 32 18 32 0 117.687 120.924 -3.237 0.369 1.569
O3 S2 #7 C3 32 18 1 0 105.659 107.066 -1.407 0.063 1.446
O4 S2 #7 C3 32 18 1 0 108.540 107.066 1.474 0.068 1.446
S2 C3 #10 C4 18 1 1 0 112.813 109.315 3.498 0.286 1.093
S2 C3 #10 H31 18 1 5 0 109.994 106.855 3.139 0.140 0.663
S2 C3 #10 H32 18 1 5 0 105.760 106.855 -1.095 0.018 0.663
C4 C3 #10 H31 1 1 5 0 111.422 110.549 0.873 0.011 0.636
C4 C3 #10 H32 1 1 5 0 109.520 110.549 -1.029 0.015 0.636
H31 C3 #10 H32 5 1 5 0 107.014 108.836 -1.822 0.038 0.516
C3 C4 #11 H41 1 1 5 0 111.564 110.549 1.015 0.014 0.636
C3 C4 #11 H42 1 1 5 0 110.209 110.549 -0.340 0.002 0.636
C3 C4 #11 H43 1 1 5 0 111.231 110.549 0.682 0.006 0.636
H41 C4 #11 H42 5 1 5 0 108.023 108.836 -0.813 0.008 0.516
H41 C4 #11 H43 5 1 5 0 107.693 108.836 -1.143 0.015 0.516
H42 C4 #11 H43 5 1 5 0 107.978 108.836 -0.858 0.008 0.516
N1 S3 #12 O5 43 18 32 0 108.283 108.548 -0.265 0.002 1.569
N1 S3 #12 O6 43 18 32 0 109.224 108.548 0.676 0.016 1.569
N1 S3 #12 C7 43 18 1 0 104.850 98.014 6.836 1.413 1.449
O5 S3 #12 O6 32 18 32 0 117.148 120.924 -3.776 0.503 1.569
O5 S3 #12 C7 32 18 1 0 109.481 107.066 2.415 0.182 1.446
O6 S3 #12 C7 32 18 1 0 107.170 107.066 0.104 0.000 1.446
S3 C7 #15 C8 18 1 1 0 110.910 109.315 1.595 0.060 1.093
S3 C7 #15 H71 18 1 5 0 109.285 106.855 2.430 0.084 0.663
S3 C7 #15 H72 18 1 5 0 107.915 106.855 1.060 0.016 0.663
C8 C7 #15 H71 1 1 5 0 109.278 110.549 -1.271 0.023 0.636
C8 C7 #15 H72 1 1 5 0 109.907 110.549 -0.642 0.006 0.636
H71 C7 #15 H72 5 1 5 0 109.520 108.836 0.684 0.005 0.516
C7 C8 #16 H81 1 1 5 0 111.053 110.549 0.504 0.004 0.636
C7 C8 #16 H82 1 1 5 0 110.304 110.549 -0.245 0.001 0.636
C7 C8 #16 H83 1 1 5 0 111.213 110.549 0.664 0.006 0.636
H81 C8 #16 H82 5 1 5 0 108.235 108.836 -0.601 0.004 0.516
H81 C8 #16 H83 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H82 C8 #16 H83 5 1 5 0 108.098 108.836 -0.738 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 9.2171
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 116.355 -4.108 -0.048 0.250 0.500
S2 N1 #1 S1 18 43 18 0 116.355 -4.108 -0.039 0.203 0.500
S1 N1 #1 S3 18 43 18 0 118.033 -2.430 -0.048 0.148 0.500
S3 N1 #1 S1 18 43 18 0 118.033 -2.430 -0.045 0.138 0.500
S2 N1 #1 S3 18 43 18 0 116.721 -3.742 -0.039 0.185 0.500
S3 N1 #1 S2 18 43 18 0 116.721 -3.742 -0.045 0.212 0.500
N1 S1 #2 O1 43 18 32 0 108.740 0.192 -0.048 -0.007 0.281
O1 S1 #2 N1 32 18 43 0 108.740 0.192 0.001 0.000 0.384
N1 S1 #2 O2 43 18 32 0 108.868 0.320 -0.048 -0.011 0.281
O2 S1 #2 N1 32 18 43 0 108.868 0.320 -0.001 0.000 0.384
N1 S1 #2 C1 43 18 1 0 106.804 8.790 -0.048 -0.649 0.607
C1 S1 #2 N1 1 18 43 0 106.804 8.790 0.024 -0.004 -0.008
O1 S1 #2 O2 32 18 32 0 119.572 -1.352 0.001 -0.002 0.404
O2 S1 #2 O1 32 18 32 0 119.572 -1.352 -0.001 0.002 0.404
O1 S1 #2 C1 32 18 1 0 104.305 -2.761 0.001 -0.003 0.390
C1 S1 #2 O1 1 18 32 0 104.305 -2.761 0.024 0.015 -0.091
O2 S1 #2 C1 32 18 1 0 107.815 0.749 -0.001 -0.001 0.390
C1 S1 #2 O2 1 18 32 0 107.815 0.749 0.024 -0.004 -0.091
S1 C1 #5 C2 18 1 1 0 113.598 4.283 0.024 0.130 0.500
C2 C1 #5 S1 1 1 18 0 113.598 4.283 0.006 0.019 0.300
S1 C1 #5 H11 18 1 5 0 110.058 3.203 0.024 0.042 0.218
H11 C1 #5 S1 5 1 18 0 110.058 3.203 -0.003 -0.003 0.121
S1 C1 #5 H12 18 1 5 0 105.345 -1.510 0.024 -0.020 0.218
H12 C1 #5 S1 5 1 18 0 105.345 -1.510 0.004 -0.002 0.121
C2 C1 #5 H11 1 1 5 0 111.956 1.407 0.006 0.005 0.227
H11 C1 #5 C2 5 1 1 0 111.956 1.407 -0.003 -0.001 0.070
C2 C1 #5 H12 1 1 5 0 109.192 -1.357 0.006 -0.005 0.227
H12 C1 #5 C2 5 1 1 0 109.192 -1.357 0.004 -0.001 0.070
H11 C1 #5 H12 5 1 5 0 106.212 -2.624 -0.003 0.002 0.115
H12 C1 #5 H11 5 1 5 0 106.212 -2.624 0.004 -0.003 0.115
C1 C2 #6 H21 1 1 5 0 110.132 -0.417 0.006 -0.001 0.227
H21 C2 #6 C1 5 1 1 0 110.132 -0.417 0.001 0.000 0.070
C1 C2 #6 H22 1 1 5 0 111.652 1.103 0.006 0.004 0.227
H22 C2 #6 C1 5 1 1 0 111.652 1.103 0.000 0.000 0.070
C1 C2 #6 H23 1 1 5 0 111.176 0.627 0.006 0.002 0.227
H23 C2 #6 C1 5 1 1 0 111.176 0.627 0.001 0.000 0.070
H21 C2 #6 H22 5 1 5 0 107.696 -1.140 0.001 0.000 0.115
H22 C2 #6 H21 5 1 5 0 107.696 -1.140 0.000 0.000 0.115
H21 C2 #6 H23 5 1 5 0 107.995 -0.841 0.001 0.000 0.115
H23 C2 #6 H21 5 1 5 0 107.995 -0.841 0.001 0.000 0.115
H22 C2 #6 H23 5 1 5 0 108.045 -0.791 0.000 0.000 0.115
H23 C2 #6 H22 5 1 5 0 108.045 -0.791 0.001 0.000 0.115
N1 S2 #7 O3 43 18 32 0 110.384 1.836 -0.039 -0.051 0.281
O3 S2 #7 N1 32 18 43 0 110.384 1.836 0.000 0.000 0.384
N1 S2 #7 O4 43 18 32 0 109.120 0.572 -0.039 -0.016 0.281
O4 S2 #7 N1 32 18 43 0 109.120 0.572 -0.002 -0.001 0.384
N1 S2 #7 C3 43 18 1 0 104.593 6.579 -0.039 -0.396 0.607
C3 S2 #7 N1 1 18 43 0 104.593 6.579 0.021 -0.003 -0.008
O3 S2 #7 O4 32 18 32 0 117.687 -3.237 0.000 0.001 0.404
O4 S2 #7 O3 32 18 32 0 117.687 -3.237 -0.002 0.006 0.404
O3 S2 #7 C3 32 18 1 0 105.659 -1.407 0.000 0.000 0.390
C3 S2 #7 O3 1 18 32 0 105.659 -1.407 0.021 0.007 -0.091
O4 S2 #7 C3 32 18 1 0 108.540 1.474 -0.002 -0.002 0.390
C3 S2 #7 O4 1 18 32 0 108.540 1.474 0.021 -0.007 -0.091
S2 C3 #10 C4 18 1 1 0 112.813 3.498 0.021 0.093 0.500
C4 C3 #10 S2 1 1 18 0 112.813 3.498 0.007 0.019 0.300
S2 C3 #10 H31 18 1 5 0 109.994 3.139 0.021 0.036 0.218
H31 C3 #10 S2 5 1 18 0 109.994 3.139 -0.004 -0.004 0.121
S2 C3 #10 H32 18 1 5 0 105.760 -1.095 0.021 -0.013 0.218
H32 C3 #10 S2 5 1 18 0 105.760 -1.095 0.003 -0.001 0.121
C4 C3 #10 H31 1 1 5 0 111.422 0.873 0.007 0.004 0.227
H31 C3 #10 C4 5 1 1 0 111.422 0.873 -0.004 -0.001 0.070
C4 C3 #10 H32 1 1 5 0 109.520 -1.029 0.007 -0.004 0.227
H32 C3 #10 C4 5 1 1 0 109.520 -1.029 0.003 -0.001 0.070
H31 C3 #10 H32 5 1 5 0 107.014 -1.822 -0.004 0.002 0.115
H32 C3 #10 H31 5 1 5 0 107.014 -1.822 0.003 -0.002 0.115
C3 C4 #11 H41 1 1 5 0 111.564 1.015 0.007 0.004 0.227
H41 C4 #11 C3 5 1 1 0 111.564 1.015 -0.001 0.000 0.070
C3 C4 #11 H42 1 1 5 0 110.209 -0.340 0.007 -0.001 0.227
H42 C4 #11 C3 5 1 1 0 110.209 -0.340 0.001 0.000 0.070
C3 C4 #11 H43 1 1 5 0 111.231 0.682 0.007 0.003 0.227
H43 C4 #11 C3 5 1 1 0 111.231 0.682 0.002 0.000 0.070
H41 C4 #11 H42 5 1 5 0 108.023 -0.813 -0.001 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.023 -0.813 0.001 0.000 0.115
H41 C4 #11 H43 5 1 5 0 107.693 -1.143 -0.001 0.000 0.115
H43 C4 #11 H41 5 1 5 0 107.693 -1.143 0.002 0.000 0.115
H42 C4 #11 H43 5 1 5 0 107.978 -0.858 0.001 0.000 0.115
H43 C4 #11 H42 5 1 5 0 107.978 -0.858 0.002 0.000 0.115
N1 S3 #12 O5 43 18 32 0 108.283 -0.265 -0.045 0.008 0.281
O5 S3 #12 N1 32 18 43 0 108.283 -0.265 -0.001 0.000 0.384
N1 S3 #12 O6 43 18 32 0 109.224 0.676 -0.045 -0.022 0.281
O6 S3 #12 N1 32 18 43 0 109.224 0.676 0.000 0.000 0.384
N1 S3 #12 C7 43 18 1 0 104.850 6.836 -0.045 -0.471 0.607
C7 S3 #12 N1 1 18 43 0 104.850 6.836 0.030 -0.004 -0.008
O5 S3 #12 O6 32 18 32 0 117.148 -3.776 -0.001 0.003 0.404
O6 S3 #12 O5 32 18 32 0 117.148 -3.776 0.000 0.001 0.404
O5 S3 #12 C7 32 18 1 0 109.481 2.415 -0.001 -0.002 0.390
C7 S3 #12 O5 1 18 32 0 109.481 2.415 0.030 -0.016 -0.091
O6 S3 #12 C7 32 18 1 0 107.170 0.104 0.000 0.000 0.390
C7 S3 #12 O6 1 18 32 0 107.170 0.104 0.030 -0.001 -0.091
S3 C7 #15 C8 18 1 1 0 110.910 1.595 0.030 0.059 0.500
C8 C7 #15 S3 1 1 18 0 110.910 1.595 0.010 0.012 0.300
S3 C7 #15 H71 18 1 5 0 109.285 2.430 0.030 0.039 0.218
H71 C7 #15 S3 5 1 18 0 109.285 2.430 -0.003 -0.002 0.121
S3 C7 #15 H72 18 1 5 0 107.915 1.060 0.030 0.017 0.218
H72 C7 #15 S3 5 1 18 0 107.915 1.060 -0.001 0.000 0.121
C8 C7 #15 H71 1 1 5 0 109.278 -1.271 0.010 -0.007 0.227
H71 C7 #15 C8 5 1 1 0 109.278 -1.271 -0.003 0.001 0.070
C8 C7 #15 H72 1 1 5 0 109.907 -0.642 0.010 -0.004 0.227
H72 C7 #15 C8 5 1 1 0 109.907 -0.642 -0.001 0.000 0.070
H71 C7 #15 H72 5 1 5 0 109.520 0.684 -0.003 -0.001 0.115
H72 C7 #15 H71 5 1 5 0 109.520 0.684 -0.001 0.000 0.115
C7 C8 #16 H81 1 1 5 0 111.053 0.504 0.010 0.003 0.227
H81 C8 #16 C7 5 1 1 0 111.053 0.504 0.002 0.000 0.070
C7 C8 #16 H82 1 1 5 0 110.304 -0.245 0.010 -0.001 0.227
H82 C8 #16 C7 5 1 1 0 110.304 -0.245 0.001 0.000 0.070
C7 C8 #16 H83 1 1 5 0 111.213 0.664 0.010 0.004 0.227
H83 C8 #16 C7 5 1 1 0 111.213 0.664 0.002 0.000 0.070
H81 C8 #16 H82 5 1 5 0 108.235 -0.601 0.002 0.000 0.115
H82 C8 #16 H81 5 1 5 0 108.235 -0.601 0.001 0.000 0.115
H81 C8 #16 H83 5 1 5 0 107.821 -1.015 0.002 0.000 0.115
H83 C8 #16 H81 5 1 5 0 107.821 -1.015 0.002 0.000 0.115
H82 C8 #16 H83 5 1 5 0 108.098 -0.738 0.001 0.000 0.115
H83 C8 #16 H82 5 1 5 0 108.098 -0.738 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0747
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 S3 #12 18 43 18 18 29.295 0.000 0.000
S1 N1 S3 S2 #7 18 43 18 18 -29.784 0.000 0.000
S2 N1 S3 S1 #2 18 43 18 18 29.398 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S1 #2 C1 #5 C2 43 18 1 1 0 46.244 0.012 0.000 0.000 0.100
N1 S1 #2 C1 #5 H11 43 18 1 5 0 -80.188 -0.369 0.000 -0.412 0.121
N1 S1 #2 C1 #5 H12 43 18 1 5 0 165.707 -0.009 0.000 -0.412 0.121
N1 S2 #7 C3 #10 C4 43 18 1 1 0 58.449 0.000 0.000 0.000 0.100
N1 S2 #7 C3 #10 H31 43 18 1 5 0 -66.630 -0.344 0.000 -0.412 0.121
N1 S2 #7 C3 #10 H32 43 18 1 5 0 178.142 0.000 0.000 -0.412 0.121
N1 S3 #12 C7 #15 C8 43 18 1 1 0 -175.495 0.001 0.000 0.000 0.100
N1 S3 #12 C7 #15 H71 43 18 1 5 0 63.965 -0.331 0.000 -0.412 0.121
N1 S3 #12 C7 #15 H72 43 18 1 5 0 -55.058 -0.275 0.000 -0.412 0.121
S1 N1 #1 S2 #7 O3 18 43 18 32 0 -168.660 0.030 0.000 0.000 0.350
S1 N1 #1 S2 #7 O4 18 43 18 32 0 -37.859 0.105 0.000 0.000 0.350
S1 N1 #1 S2 #7 C3 18 43 18 1 0 78.118 0.073 0.000 0.000 0.350
S1 N1 #1 S3 #12 O5 18 43 18 32 0 -152.442 0.153 0.000 0.000 0.350
S1 N1 #1 S3 #12 O6 18 43 18 32 0 -23.823 0.231 0.000 0.000 0.350
S1 N1 #1 S3 #12 C7 18 43 18 1 0 90.753 0.182 0.000 0.000 0.350
S1 C1 #5 C2 #6 H21 18 1 1 5 0 174.774 0.006 0.000 0.000 0.300
S1 C1 #5 C2 #6 H22 18 1 1 5 0 -65.632 0.006 0.000 0.000 0.300
S1 C1 #5 C2 #6 H23 18 1 1 5 0 55.112 0.005 0.000 0.000 0.300
O1 S1 #2 N1 #1 S2 32 18 43 18 0 -38.282 0.101 0.000 0.000 0.350
O1 S1 #2 N1 #1 S3 32 18 43 18 0 175.384 0.005 0.000 0.000 0.350
O1 S1 #2 C1 #5 C2 32 18 1 1 0 -68.802 0.005 0.000 0.000 0.100
O1 S1 #2 C1 #5 H11 32 18 1 5 0 164.766 0.099 0.000 0.585 0.388
O1 S1 #2 C1 #5 H12 32 18 1 5 0 50.661 0.373 0.000 0.585 0.388
O2 S1 #2 N1 #1 S2 32 18 43 18 0 93.529 0.207 0.000 0.000 0.350
O2 S1 #2 N1 #1 S3 32 18 43 18 0 -52.805 0.012 0.000 0.000 0.350
O2 S1 #2 C1 #5 C2 32 18 1 1 0 163.108 0.018 0.000 0.000 0.100
O2 S1 #2 C1 #5 H11 32 18 1 5 0 36.676 0.336 0.000 0.585 0.388
O2 S1 #2 C1 #5 H12 32 18 1 5 0 -77.429 0.633 0.000 0.585 0.388
C1 S1 #2 N1 #1 S2 1 18 43 18 0 -150.306 0.172 0.000 0.000 0.350
C1 S1 #2 N1 #1 S3 1 18 43 18 0 63.359 0.003 0.000 0.000 0.350
S2 N1 #1 S3 #12 O5 18 43 18 32 0 61.346 0.000 0.000 0.000 0.350
S2 N1 #1 S3 #12 O6 18 43 18 32 0 -170.036 0.023 0.000 0.000 0.350
S2 N1 #1 S3 #12 C7 18 43 18 1 0 -55.460 0.005 0.000 0.000 0.350
S2 C3 #10 C4 #11 H41 18 1 1 5 0 -61.944 0.001 0.000 0.000 0.300
S2 C3 #10 C4 #11 H42 18 1 1 5 0 178.057 0.001 0.000 0.000 0.300
S2 C3 #10 C4 #11 H43 18 1 1 5 0 58.330 0.001 0.000 0.000 0.300
O3 S2 #7 N1 #1 S3 32 18 43 18 0 -21.877 0.247 0.000 0.000 0.350
O3 S2 #7 C3 #10 C4 32 18 1 1 0 -58.089 0.000 0.000 0.000 0.100
O3 S2 #7 C3 #10 H31 32 18 1 5 0 176.832 0.004 0.000 0.585 0.388
O3 S2 #7 C3 #10 H32 32 18 1 5 0 61.605 0.453 0.000 0.585 0.388
O4 S2 #7 N1 #1 S3 32 18 43 18 0 108.924 0.321 0.000 0.000 0.350
O4 S2 #7 C3 #10 C4 32 18 1 1 0 174.827 0.002 0.000 0.000 0.100
O4 S2 #7 C3 #10 H31 32 18 1 5 0 49.749 0.368 0.000 0.585 0.388
O4 S2 #7 C3 #10 H32 32 18 1 5 0 -65.479 0.492 0.000 0.585 0.388
C3 S2 #7 N1 #1 S3 1 18 43 18 0 -135.099 0.298 0.000 0.000 0.350
S3 C7 #15 C8 #16 H81 18 1 1 5 0 -59.498 0.000 0.000 0.000 0.300
S3 C7 #15 C8 #16 H82 18 1 1 5 0 -179.493 0.000 0.000 0.000 0.300
S3 C7 #15 C8 #16 H83 18 1 1 5 0 60.579 0.000 0.000 0.000 0.300
O5 S3 #12 C7 #15 C8 32 18 1 1 0 68.525 0.005 0.000 0.000 0.100
O5 S3 #12 C7 #15 H71 32 18 1 5 0 -52.015 0.380 0.000 0.585 0.388
O5 S3 #12 C7 #15 H72 32 18 1 5 0 -171.038 0.035 0.000 0.585 0.388
O6 S3 #12 C7 #15 C8 32 18 1 1 0 -59.490 0.000 0.000 0.000 0.100
O6 S3 #12 C7 #15 H71 32 18 1 5 0 179.970 0.000 0.000 0.585 0.388
O6 S3 #12 C7 #15 H72 32 18 1 5 0 60.947 0.447 0.000 0.585 0.388
H11 C1 #5 C2 #6 H21 5 1 1 5 0 -59.800 -0.822 0.284 -1.386 0.314
H11 C1 #5 C2 #6 H22 5 1 1 5 0 59.794 -0.822 0.284 -1.386 0.314
H11 C1 #5 C2 #6 H23 5 1 1 5 0 -179.462 0.000 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H21 5 1 1 5 0 57.527 -0.767 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H22 5 1 1 5 0 177.122 -0.002 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H23 5 1 1 5 0 -62.134 -0.874 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H41 5 1 1 5 0 62.355 -0.879 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H42 5 1 1 5 0 -57.645 -0.770 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H43 5 1 1 5 0 -177.371 -0.001 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H41 5 1 1 5 0 -179.444 0.000 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H42 5 1 1 5 0 60.557 -0.839 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H43 5 1 1 5 0 -59.170 -0.807 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H81 5 1 1 5 0 61.046 -0.850 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H82 5 1 1 5 0 -58.949 -0.802 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H83 5 1 1 5 0 -178.877 0.000 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H81 5 1 1 5 0 -178.745 0.000 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H82 5 1 1 5 0 61.259 -0.855 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H83 5 1 1 5 0 -58.668 -0.795 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -5.3583
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-320.959 12.945 50.972 -38.027 -328.545 -5.358
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #6 N1 #1 3.116 0.451 1.064 -0.613 0.000 3.914 0.070
C2 #6 O1 #3 3.180 0.159 0.595 -0.436 0.000 3.795 0.069
C2 #6 O2 #4 3.948 -0.065 0.041 -0.107 0.000 3.795 0.069
S2 #7 O1 #3 3.022 1.015 2.276 -1.261 -70.232 3.830 0.136
S2 #7 O2 #4 3.552 -0.094 0.350 -0.443 -59.895 3.830 0.136
S2 #7 C1 #5 4.267 -0.115 0.052 -0.167 8.088 3.968 0.135
S2 #7 C2 #6 4.455 -0.096 0.030 -0.126 0.000 3.968 0.135
O3 #8 S1 #2 4.064 -0.121 0.063 -0.184 -52.443 3.830 0.136
O4 #9 S1 #2 3.030 0.973 2.213 -1.240 -70.050 3.830 0.136
O4 #9 O1 #3 3.012 0.209 0.713 -0.504 45.824 3.620 0.076
O4 #9 O2 #4 3.306 -0.038 0.238 -0.276 41.807 3.620 0.076
C3 #10 S1 #2 3.513 0.014 0.609 -0.595 9.800 3.968 0.135
C3 #10 O1 #3 3.040 0.401 0.983 -0.583 -7.349 3.795 0.069
C3 #10 C2 #6 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068
C4 #11 N1 #1 3.170 0.333 0.883 -0.549 0.000 3.914 0.070
C4 #11 S1 #2 4.130 -0.127 0.080 -0.207 0.000 3.968 0.135
C4 #11 O1 #3 3.866 -0.068 0.054 -0.122 0.000 3.795 0.069
C4 #11 C2 #6 3.975 -0.067 0.060 -0.127 0.000 3.938 0.068
C4 #11 O3 #8 3.086 0.306 0.835 -0.529 0.000 3.795 0.069
C4 #11 O4 #9 3.966 -0.064 0.039 -0.103 0.000 3.795 0.069
S3 #12 O1 #3 4.067 -0.121 0.062 -0.183 -52.403 3.830 0.136
S3 #12 O2 #4 3.176 0.402 1.318 -0.916 -66.887 3.830 0.136
S3 #12 C1 #5 3.410 0.144 0.866 -0.721 10.091 3.968 0.135
S3 #12 C2 #6 3.737 -0.112 0.286 -0.398 0.000 3.968 0.135
S3 #12 O3 #8 2.976 1.286 2.678 -1.392 -71.296 3.830 0.136
S3 #12 O4 #9 3.712 -0.131 0.202 -0.333 -57.358 3.830 0.136
S3 #12 C3 #10 4.138 -0.126 0.078 -0.205 8.339 3.968 0.135
S3 #12 C4 #11 4.231 -0.118 0.059 -0.177 0.000 3.968 0.135
O5 #13 S1 #2 4.004 -0.126 0.076 -0.203 -53.215 3.830 0.136
O5 #13 C1 #5 4.380 -0.043 0.011 -0.054 -5.126 3.795 0.069
O5 #13 C2 #6 4.228 -0.051 0.017 -0.068 0.000 3.795 0.069
O5 #13 S2 #7 3.224 0.280 1.112 -0.832 -65.908 3.830 0.136
O5 #13 O3 #8 2.793 0.803 1.622 -0.819 49.347 3.620 0.076
O5 #13 C3 #10 4.227 -0.051 0.017 -0.068 -5.309 3.795 0.069
O5 #13 C4 #11 3.916 -0.066 0.046 -0.112 0.000 3.795 0.069
O6 #14 S1 #2 2.983 1.245 2.618 -1.373 -71.146 3.830 0.136
O6 #14 O2 #4 3.091 0.103 0.529 -0.426 44.660 3.620 0.076
O6 #14 C1 #5 2.867 0.974 1.821 -0.848 -7.783 3.795 0.069
O6 #14 C2 #6 3.400 -0.011 0.271 -0.283 0.000 3.795 0.069
O6 #14 S2 #7 4.062 -0.121 0.064 -0.185 -52.476 3.830 0.136
C7 #15 S1 #2 3.702 -0.101 0.323 -0.424 9.307 3.968 0.135
C7 #15 O2 #4 3.379 -0.002 0.292 -0.294 -6.622 3.795 0.069
C7 #15 S2 #7 3.255 0.501 1.477 -0.975 10.567 3.968 0.135
C7 #15 O3 #8 3.162 0.182 0.634 -0.452 -7.069 3.795 0.069
C7 #15 O4 #9 3.566 -0.056 0.152 -0.207 -6.280 3.795 0.069
C8 #16 N1 #1 4.102 -0.065 0.038 -0.103 0.000 3.914 0.070
C8 #16 S2 #7 4.704 -0.074 0.014 -0.088 0.000 3.968 0.135
C8 #16 O3 #8 4.361 -0.044 0.011 -0.055 0.000 3.795 0.069
C8 #16 O5 #13 3.233 0.101 0.493 -0.392 0.000 3.795 0.069
C8 #16 O6 #14 3.101 0.278 0.790 -0.513 0.000 3.795 0.069
H11 #17 N1 #1 3.170 0.000 0.127 -0.127 0.000 3.563 0.030
H11 #17 O1 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H11 #17 O2 #4 2.741 0.150 0.412 -0.262 0.000 3.368 0.034
H11 #17 S3 #12 3.269 -0.011 0.209 -0.220 0.000 3.643 0.054
H11 #17 O6 #14 2.299 1.586 2.395 -0.809 0.000 3.368 0.034
H12 #18 N1 #1 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030
H12 #18 O1 #3 2.681 0.223 0.525 -0.303 0.000 3.368 0.034
H12 #18 O2 #4 2.964 0.009 0.168 -0.158 0.000 3.368 0.034
H21 #19 S1 #2 3.734 -0.053 0.039 -0.092 0.000 3.643 0.054
H21 #19 H11 #17 2.513 0.039 0.166 -0.128 0.000 2.970 0.022
H21 #19 H12 #18 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H22 #20 N1 #1 2.794 0.246 0.534 -0.288 0.000 3.563 0.030
H22 #20 S1 #2 3.051 0.126 0.470 -0.343 0.000 3.643 0.054
H22 #20 O1 #3 3.667 -0.028 0.011 -0.039 0.000 3.368 0.034
H22 #20 S2 #7 4.120 -0.037 0.011 -0.048 0.000 3.643 0.054
H22 #20 C4 #11 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H22 #20 S3 #12 3.103 0.080 0.388 -0.308 0.000 3.643 0.054
H22 #20 O5 #13 3.307 -0.034 0.044 -0.078 0.000 3.368 0.034
H22 #20 O6 #14 2.930 0.021 0.192 -0.170 0.000 3.368 0.034
H22 #20 H11 #17 2.535 0.030 0.150 -0.121 0.000 2.970 0.022
H22 #20 H12 #18 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H23 #21 N1 #1 3.317 -0.022 0.073 -0.095 0.000 3.563 0.030
H23 #21 S1 #2 2.956 0.250 0.671 -0.421 0.000 3.643 0.054
H23 #21 O1 #3 2.843 0.065 0.273 -0.207 0.000 3.368 0.034
H23 #21 C3 #10 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H23 #21 C4 #11 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H23 #21 H11 #17 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022
H23 #21 H12 #18 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H31 #22 N1 #1 3.006 0.057 0.237 -0.179 0.000 3.563 0.030
H31 #22 S1 #2 3.225 0.006 0.246 -0.240 0.000 3.643 0.054
H31 #22 O1 #3 2.344 1.295 2.010 -0.715 0.000 3.368 0.034
H31 #22 O3 #8 3.519 -0.032 0.020 -0.052 0.000 3.368 0.034
H31 #22 O4 #9 2.831 0.074 0.287 -0.213 0.000 3.368 0.034
H32 #23 N1 #1 3.666 -0.029 0.021 -0.049 0.000 3.563 0.030
H32 #23 O3 #8 2.797 0.098 0.329 -0.231 0.000 3.368 0.034
H32 #23 O4 #9 2.882 0.043 0.233 -0.190 0.000 3.368 0.034
H41 #24 N1 #1 2.791 0.250 0.540 -0.290 0.000 3.563 0.030
H41 #24 S1 #2 3.634 -0.054 0.056 -0.110 0.000 3.643 0.054
H41 #24 O1 #3 3.575 -0.031 0.016 -0.047 0.000 3.368 0.034
H41 #24 C1 #5 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028
H41 #24 C2 #6 2.963 0.097 0.295 -0.198 0.000 3.599 0.028
H41 #24 S2 #7 3.001 0.185 0.567 -0.382 0.000 3.643 0.054
H41 #24 O3 #8 3.463 -0.033 0.024 -0.057 0.000 3.368 0.034
H41 #24 S3 #12 3.739 -0.053 0.039 -0.091 0.000 3.643 0.054
H41 #24 O5 #13 3.499 -0.033 0.021 -0.054 0.000 3.368 0.034
H41 #24 H22 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H41 #24 H23 #21 2.527 0.032 0.156 -0.123 0.000 2.970 0.022
H41 #24 H31 #22 2.542 0.027 0.146 -0.119 0.000 2.970 0.022
H41 #24 H32 #23 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H42 #25 S2 #7 3.725 -0.053 0.041 -0.094 0.000 3.643 0.054
H42 #25 H31 #22 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H42 #25 H32 #23 2.487 0.051 0.188 -0.137 0.000 2.970 0.022
H43 #26 N1 #1 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030
H43 #26 S2 #7 2.966 0.234 0.647 -0.412 0.000 3.643 0.054
H43 #26 O3 #8 2.744 0.146 0.407 -0.261 0.000 3.368 0.034
H43 #26 O5 #13 3.571 -0.031 0.016 -0.047 0.000 3.368 0.034
H43 #26 H31 #22 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H43 #26 H32 #23 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H71 #27 N1 #1 2.982 0.071 0.260 -0.189 0.000 3.563 0.030
H71 #27 S2 #7 2.891 0.369 0.855 -0.486 0.000 3.643 0.054
H71 #27 O3 #8 2.481 0.676 1.175 -0.498 0.000 3.368 0.034
H71 #27 O4 #9 3.157 -0.027 0.078 -0.105 0.000 3.368 0.034
H71 #27 O5 #13 2.862 0.054 0.253 -0.199 0.000 3.368 0.034
H71 #27 O6 #14 3.540 -0.032 0.018 -0.050 0.000 3.368 0.034
H72 #28 N1 #1 2.886 0.141 0.375 -0.234 0.000 3.563 0.030
H72 #28 S1 #2 3.352 -0.032 0.154 -0.187 0.000 3.643 0.054
H72 #28 O2 #4 2.650 0.269 0.595 -0.326 0.000 3.368 0.034
H72 #28 S2 #7 3.453 -0.047 0.107 -0.154 0.000 3.643 0.054
H72 #28 O4 #9 3.372 -0.034 0.034 -0.068 0.000 3.368 0.034
H72 #28 O5 #13 3.553 -0.031 0.017 -0.049 0.000 3.368 0.034
H72 #28 O6 #14 2.861 0.055 0.254 -0.199 0.000 3.368 0.034
H81 #29 S3 #12 2.942 0.273 0.707 -0.434 0.000 3.643 0.054
H81 #29 O5 #13 2.912 0.029 0.207 -0.178 0.000 3.368 0.034
H81 #29 O6 #14 3.435 -0.034 0.027 -0.061 0.000 3.368 0.034
H81 #29 H71 #27 2.499 0.045 0.178 -0.133 0.000 2.970 0.022
H81 #29 H72 #28 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #30 S3 #12 3.714 -0.053 0.042 -0.096 0.000 3.643 0.054
H82 #30 H71 #27 2.474 0.057 0.199 -0.142 0.000 2.970 0.022
H82 #30 H72 #28 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H83 #31 S3 #12 2.954 0.253 0.677 -0.423 0.000 3.643 0.054
H83 #31 O5 #13 3.615 -0.030 0.014 -0.043 0.000 3.368 0.034
H83 #31 O6 #14 2.769 0.123 0.369 -0.246 0.000 3.368 0.034
H83 #31 H71 #27 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H83 #31 H72 #28 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DODNUF
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S1 #2 18 O11 #3 32 O12 #4 32
C11 #5 1 C12 #6 1 S2 #7 18 O21 #8 32
O22 #9 32 C21 #10 1 C22 #11 1 H1 #12 28
H111 #13 5 H112 #14 5 H121 #15 5 H122 #16 5
H123 #17 5 H211 #18 5 H212 #19 5 H221 #20 5
H222 #21 5 H223 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S1 #2 SO2N O11 #3 O2S O12 #4 O2S
C11 #5 CR C12 #6 CR S2 #7 SO2N O21 #8 O2S
O22 #9 O2S C21 #10 CR C22 #11 CR H1 #12 HNSO
H111 #13 HC H112 #14 HC H121 #15 HC H122 #16 HC
H123 #17 HC H211 #18 HC H212 #19 HC H221 #20 HC
H222 #21 HC H223 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.696 S1 #2 1.333 O11 #3 -0.650 O12 #4 -0.650
C11 #5 0.105 C12 #6 0.000 S2 #7 1.333 O21 #8 -0.650
O22 #9 -0.650 C21 #10 0.105 C22 #11 0.000 H1 #12 0.420
H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000
H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000
H222 #21 0.000 H223 #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S1 #2 0.000 O11 #3 0.000 O12 #4 0.000
C11 #5 0.000 C12 #6 0.000 S2 #7 0.000 O21 #8 0.000
O22 #9 0.000 C21 #10 0.000 C22 #11 0.000 H1 #12 0.000
H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000
H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000
H222 #21 0.000 H223 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -196.30290
Bond Stretching 3.59804
Angle Bending 5.09461
Out-of-Plane Bending 0.00000
Stretch-Bend -1.96363
Bond Torsion
Rotatable Bonds -8.26684
Ring Bonds 0.00000
Total Torsion -8.26684
Nonbonded
vdW Repulsion 19.72183
vdW Attraction -16.15956
Net vdW 3.56227
Electrostatic -198.32736
RMS gradient = 2.27E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S1 #2 43 18 0 1.633 1.710 -0.077 1.664 3.301
N1 #1 S2 #7 43 18 0 1.635 1.710 -0.075 1.553 3.301
N1 #1 H1 #12 43 28 0 1.012 1.028 -0.016 0.114 6.265
S1 #2 O11 #3 18 32 0 1.446 1.450 -0.004 0.013 10.748
S1 #2 O12 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #2 C11 #5 18 1 0 1.792 1.772 0.020 0.093 3.258
C11 #5 C12 #6 1 1 0 1.515 1.508 0.007 0.014 4.258
C11 #5 H111 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #5 H112 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #6 H121 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #6 H122 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #6 H123 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
S2 #7 O21 #8 18 32 0 1.445 1.450 -0.005 0.018 10.748
S2 #7 O22 #9 18 32 0 1.449 1.450 -0.001 0.001 10.748
S2 #7 C21 #10 18 1 0 1.792 1.772 0.020 0.094 3.258
C21 #10 C22 #11 1 1 0 1.517 1.508 0.009 0.024 4.258
C21 #10 H211 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C21 #10 H212 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #11 H221 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C22 #11 H222 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C22 #11 H223 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.5980
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 125.094 120.463 4.631 0.520 1.144
S1 N1 #1 H1 18 43 28 0 117.495 116.881 0.614 0.005 0.628
S2 N1 #1 H1 18 43 28 0 117.201 116.881 0.320 0.001 0.628
N1 S1 #2 O11 43 18 32 0 108.535 108.548 -0.013 0.000 1.569
N1 S1 #2 O12 43 18 32 0 105.272 108.548 -3.276 0.378 1.569
N1 S1 #2 C11 43 18 1 0 105.443 98.014 7.429 1.662 1.449
O11 S1 #2 O12 32 18 32 0 119.968 120.924 -0.956 0.032 1.569
O11 S1 #2 C11 32 18 1 0 109.011 107.066 1.945 0.118 1.446
O12 S1 #2 C11 32 18 1 0 107.672 107.066 0.606 0.012 1.446
S1 C11 #5 C12 18 1 1 0 113.080 109.315 3.765 0.331 1.093
S1 C11 #5 H111 18 1 5 0 106.010 106.855 -0.845 0.010 0.663
S1 C11 #5 H112 18 1 5 0 108.499 106.855 1.644 0.039 0.663
C12 C11 #5 H111 1 1 5 0 109.970 110.549 -0.579 0.005 0.636
C12 C11 #5 H112 1 1 5 0 111.448 110.549 0.899 0.011 0.636
H111 C11 #5 H112 5 1 5 0 107.549 108.836 -1.287 0.019 0.516
C11 C12 #6 H121 1 1 5 0 111.219 110.549 0.670 0.006 0.636
C11 C12 #6 H122 1 1 5 0 110.181 110.549 -0.368 0.002 0.636
C11 C12 #6 H123 1 1 5 0 111.509 110.549 0.960 0.013 0.636
H121 C12 #6 H122 5 1 5 0 108.102 108.836 -0.734 0.006 0.516
H121 C12 #6 H123 5 1 5 0 107.835 108.836 -1.001 0.011 0.516
H122 C12 #6 H123 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
N1 S2 #7 O21 43 18 32 0 108.844 108.548 0.296 0.003 1.569
N1 S2 #7 O22 43 18 32 0 104.902 108.548 -3.646 0.469 1.569
N1 S2 #7 C21 43 18 1 0 103.787 98.014 5.773 1.016 1.449
O21 S2 #7 O22 32 18 32 0 120.395 120.924 -0.529 0.010 1.569
O21 S2 #7 C21 32 18 1 0 109.609 107.066 2.543 0.201 1.446
O22 S2 #7 C21 32 18 1 0 107.997 107.066 0.931 0.027 1.446
S2 C21 #10 C22 18 1 1 0 111.147 109.315 1.832 0.079 1.093
S2 C21 #10 H211 18 1 5 0 108.413 106.855 1.558 0.035 0.663
S2 C21 #10 H212 18 1 5 0 107.567 106.855 0.712 0.007 0.663
C22 C21 #10 H211 1 1 5 0 109.636 110.549 -0.913 0.012 0.636
C22 C21 #10 H212 1 1 5 0 110.254 110.549 -0.295 0.001 0.636
H211 C21 #10 H212 5 1 5 0 109.778 108.836 0.942 0.010 0.516
C21 C22 #11 H221 1 1 5 0 110.338 110.549 -0.211 0.001 0.636
C21 C22 #11 H222 1 1 5 0 111.170 110.549 0.621 0.005 0.636
C21 C22 #11 H223 1 1 5 0 111.045 110.549 0.496 0.003 0.636
H221 C22 #11 H222 5 1 5 0 108.141 108.836 -0.695 0.005 0.516
H221 C22 #11 H223 5 1 5 0 108.254 108.836 -0.582 0.004 0.516
H222 C22 #11 H223 5 1 5 0 107.777 108.836 -1.059 0.013 0.516
TOTAL ANGLE STRAIN ENERGY = 5.0946
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 125.094 4.631 -0.077 -0.450 0.500
S2 N1 #1 S1 18 43 18 0 125.094 4.631 -0.075 -0.436 0.500
S1 N1 #1 H1 18 43 28 0 117.495 0.614 -0.077 -0.042 0.350
H1 N1 #1 S1 28 43 18 0 117.495 0.614 -0.016 -0.001 0.050
S2 N1 #1 H1 18 43 28 0 117.201 0.320 -0.075 -0.021 0.350
H1 N1 #1 S2 28 43 18 0 117.201 0.320 -0.016 -0.001 0.050
N1 S1 #2 O11 43 18 32 0 108.535 -0.013 -0.077 0.001 0.281
O11 S1 #2 N1 32 18 43 0 108.535 -0.013 -0.004 0.000 0.384
N1 S1 #2 O12 43 18 32 0 105.272 -3.276 -0.077 0.179 0.281
O12 S1 #2 N1 32 18 43 0 105.272 -3.276 -0.001 0.003 0.384
N1 S1 #2 C11 43 18 1 0 105.443 7.429 -0.077 -0.877 0.607
C11 S1 #2 N1 1 18 43 0 105.443 7.429 0.020 -0.003 -0.008
O11 S1 #2 O12 32 18 32 0 119.968 -0.956 -0.004 0.004 0.404
O12 S1 #2 O11 32 18 32 0 119.968 -0.956 -0.001 0.001 0.404
O11 S1 #2 C11 32 18 1 0 109.011 1.945 -0.004 -0.008 0.390
C11 S1 #2 O11 1 18 32 0 109.011 1.945 0.020 -0.009 -0.091
O12 S1 #2 C11 32 18 1 0 107.672 0.606 -0.001 -0.001 0.390
C11 S1 #2 O12 1 18 32 0 107.672 0.606 0.020 -0.003 -0.091
S1 C11 #5 C12 18 1 1 0 113.080 3.765 0.020 0.096 0.500
C12 C11 #5 S1 1 1 18 0 113.080 3.765 0.007 0.019 0.300
S1 C11 #5 H111 18 1 5 0 106.010 -0.845 0.020 -0.009 0.218
H111 C11 #5 S1 5 1 18 0 106.010 -0.845 0.002 -0.001 0.121
S1 C11 #5 H112 18 1 5 0 108.499 1.644 0.020 0.018 0.218
H112 C11 #5 S1 5 1 18 0 108.499 1.644 -0.001 0.000 0.121
C12 C11 #5 H111 1 1 5 0 109.970 -0.579 0.007 -0.002 0.227
H111 C11 #5 C12 5 1 1 0 109.970 -0.579 0.002 0.000 0.070
C12 C11 #5 H112 1 1 5 0 111.448 0.899 0.007 0.004 0.227
H112 C11 #5 C12 5 1 1 0 111.448 0.899 -0.001 0.000 0.070
H111 C11 #5 H112 5 1 5 0 107.549 -1.287 0.002 -0.001 0.115
H112 C11 #5 H111 5 1 5 0 107.549 -1.287 -0.001 0.000 0.115
C11 C12 #6 H121 1 1 5 0 111.219 0.670 0.007 0.003 0.227
H121 C12 #6 C11 5 1 1 0 111.219 0.670 0.002 0.000 0.070
C11 C12 #6 H122 1 1 5 0 110.181 -0.368 0.007 -0.001 0.227
H122 C12 #6 C11 5 1 1 0 110.181 -0.368 0.001 0.000 0.070
C11 C12 #6 H123 1 1 5 0 111.509 0.960 0.007 0.004 0.227
H123 C12 #6 C11 5 1 1 0 111.509 0.960 0.001 0.000 0.070
H121 C12 #6 H122 5 1 5 0 108.102 -0.734 0.002 0.000 0.115
H122 C12 #6 H121 5 1 5 0 108.102 -0.734 0.001 0.000 0.115
H121 C12 #6 H123 5 1 5 0 107.835 -1.001 0.002 0.000 0.115
H123 C12 #6 H121 5 1 5 0 107.835 -1.001 0.001 0.000 0.115
H122 C12 #6 H123 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
H123 C12 #6 H122 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
N1 S2 #7 O21 43 18 32 0 108.844 0.296 -0.075 -0.016 0.281
O21 S2 #7 N1 32 18 43 0 108.844 0.296 -0.005 -0.001 0.384
N1 S2 #7 O22 43 18 32 0 104.902 -3.646 -0.075 0.193 0.281
O22 S2 #7 N1 32 18 43 0 104.902 -3.646 -0.001 0.005 0.384
N1 S2 #7 C21 43 18 1 0 103.787 5.773 -0.075 -0.660 0.607
C21 S2 #7 N1 1 18 43 0 103.787 5.773 0.020 -0.002 -0.008
O21 S2 #7 O22 32 18 32 0 120.395 -0.529 -0.005 0.003 0.404
O22 S2 #7 O21 32 18 32 0 120.395 -0.529 -0.001 0.001 0.404
O21 S2 #7 C21 32 18 1 0 109.609 2.543 -0.005 -0.012 0.390
C21 S2 #7 O21 1 18 32 0 109.609 2.543 0.020 -0.012 -0.091
O22 S2 #7 C21 32 18 1 0 107.997 0.931 -0.001 -0.001 0.390
C21 S2 #7 O22 1 18 32 0 107.997 0.931 0.020 -0.004 -0.091
S2 C21 #10 C22 18 1 1 0 111.147 1.832 0.020 0.047 0.500
C22 C21 #10 S2 1 1 18 0 111.147 1.832 0.009 0.012 0.300
S2 C21 #10 H211 18 1 5 0 108.413 1.558 0.020 0.017 0.218
H211 C21 #10 S2 5 1 18 0 108.413 1.558 -0.002 -0.001 0.121
S2 C21 #10 H212 18 1 5 0 107.567 0.712 0.020 0.008 0.218
H212 C21 #10 S2 5 1 18 0 107.567 0.712 0.001 0.000 0.121
C22 C21 #10 H211 1 1 5 0 109.636 -0.913 0.009 -0.005 0.227
H211 C21 #10 C22 5 1 1 0 109.636 -0.913 -0.002 0.000 0.070
C22 C21 #10 H212 1 1 5 0 110.254 -0.295 0.009 -0.001 0.227
H212 C21 #10 C22 5 1 1 0 110.254 -0.295 0.001 0.000 0.070
H211 C21 #10 H212 5 1 5 0 109.778 0.942 -0.002 0.000 0.115
H212 C21 #10 H211 5 1 5 0 109.778 0.942 0.001 0.000 0.115
C21 C22 #11 H221 1 1 5 0 110.338 -0.211 0.009 -0.001 0.227
H221 C22 #11 C21 5 1 1 0 110.338 -0.211 0.001 0.000 0.070
C21 C22 #11 H222 1 1 5 0 111.170 0.621 0.009 0.003 0.227
H222 C22 #11 C21 5 1 1 0 111.170 0.621 0.002 0.000 0.070
C21 C22 #11 H223 1 1 5 0 111.045 0.496 0.009 0.003 0.227
H223 C22 #11 C21 5 1 1 0 111.045 0.496 0.002 0.000 0.070
H221 C22 #11 H222 5 1 5 0 108.141 -0.695 0.001 0.000 0.115
H222 C22 #11 H221 5 1 5 0 108.141 -0.695 0.002 0.000 0.115
H221 C22 #11 H223 5 1 5 0 108.254 -0.582 0.001 0.000 0.115
H223 C22 #11 H221 5 1 5 0 108.254 -0.582 0.002 0.000 0.115
H222 C22 #11 H223 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115
H223 C22 #11 H222 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.9636
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 H1 #12 18 43 18 28 -4.822 0.000 0.000
S1 N1 H1 S2 #7 18 43 28 18 4.447 0.000 0.000
S2 N1 H1 S1 #2 18 43 28 18 -4.435 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S1 #2 C11 #5 C12 43 18 1 1 0 -51.058 0.005 0.000 0.000 0.100
N1 S1 #2 C11 #5 H111 43 18 1 5 0 -171.622 -0.003 0.000 -0.412 0.121
N1 S1 #2 C11 #5 H112 43 18 1 5 0 73.115 -0.364 0.000 -0.412 0.121
N1 S2 #7 C21 #10 C22 43 18 1 1 0 -172.424 0.004 0.000 0.000 0.100
N1 S2 #7 C21 #10 H211 43 18 1 5 0 67.011 -0.345 0.000 -0.412 0.121
N1 S2 #7 C21 #10 H212 43 18 1 5 0 -51.641 -0.248 0.000 -0.412 0.121
S1 N1 #1 S2 #7 O21 18 43 18 32 0 39.946 0.088 0.000 0.000 0.350
S1 N1 #1 S2 #7 O22 18 43 18 32 0 170.040 0.023 0.000 0.000 0.350
S1 N1 #1 S2 #7 C21 18 43 18 1 0 -76.725 0.063 0.000 0.000 0.350
S1 C11 #5 C12 #6 H121 18 1 1 5 0 -56.764 0.002 0.000 0.000 0.300
S1 C11 #5 C12 #6 H122 18 1 1 5 0 -176.620 0.002 0.000 0.000 0.300
S1 C11 #5 C12 #6 H123 18 1 1 5 0 63.645 0.003 0.000 0.000 0.300
O11 S1 #2 N1 #1 S2 32 18 43 18 0 45.552 0.048 0.000 0.000 0.350
O11 S1 #2 N1 #1 H1 32 18 43 28 0 -139.886 0.204 0.528 0.342 0.000
O11 S1 #2 C11 #5 C12 32 18 1 1 0 -167.418 0.010 0.000 0.000 0.100
O11 S1 #2 C11 #5 H111 32 18 1 5 0 72.018 0.566 0.000 0.585 0.388
O11 S1 #2 C11 #5 H112 32 18 1 5 0 -43.245 0.345 0.000 0.585 0.388
O12 S1 #2 N1 #1 S2 32 18 43 18 0 175.172 0.006 0.000 0.000 0.350
O12 S1 #2 N1 #1 H1 32 18 43 28 0 -10.266 0.535 0.528 0.342 0.000
O12 S1 #2 C11 #5 C12 32 18 1 1 0 60.955 0.000 0.000 0.000 0.100
O12 S1 #2 C11 #5 H111 32 18 1 5 0 -59.609 0.435 0.000 0.585 0.388
O12 S1 #2 C11 #5 H112 32 18 1 5 0 -174.872 0.012 0.000 0.585 0.388
C11 S1 #2 N1 #1 S2 1 18 43 18 0 -71.131 0.029 0.000 0.000 0.350
C11 S1 #2 N1 #1 H1 1 18 43 28 0 103.431 -2.441 -1.508 -1.816 -0.175
S2 C21 #10 C22 #11 H221 18 1 1 5 0 -179.444 0.000 0.000 0.000 0.300
S2 C21 #10 C22 #11 H222 18 1 1 5 0 60.581 0.000 0.000 0.000 0.300
S2 C21 #10 C22 #11 H223 18 1 1 5 0 -59.407 0.000 0.000 0.000 0.300
O21 S2 #7 N1 #1 H1 32 18 43 28 0 -134.630 0.252 0.528 0.342 0.000
O21 S2 #7 C21 #10 C22 32 18 1 1 0 71.443 0.009 0.000 0.000 0.100
O21 S2 #7 C21 #10 H211 32 18 1 5 0 -49.123 0.365 0.000 0.585 0.388
O21 S2 #7 C21 #10 H212 32 18 1 5 0 -167.774 0.065 0.000 0.585 0.388
O22 S2 #7 N1 #1 H1 32 18 43 28 0 -4.537 0.529 0.528 0.342 0.000
O22 S2 #7 C21 #10 C22 32 18 1 1 0 -61.439 0.000 0.000 0.000 0.100
O22 S2 #7 C21 #10 H211 32 18 1 5 0 177.996 0.002 0.000 0.585 0.388
O22 S2 #7 C21 #10 H212 32 18 1 5 0 59.345 0.433 0.000 0.585 0.388
C21 S2 #7 N1 #1 H1 1 18 43 28 0 108.699 -2.302 -1.508 -1.816 -0.175
H111 C11 #5 C12 #6 H121 5 1 1 5 0 61.519 -0.861 0.284 -1.386 0.314
H111 C11 #5 C12 #6 H122 5 1 1 5 0 -58.337 -0.787 0.284 -1.386 0.314
H111 C11 #5 C12 #6 H123 5 1 1 5 0 -178.072 -0.001 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H121 5 1 1 5 0 -179.309 0.000 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H122 5 1 1 5 0 60.835 -0.845 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H123 5 1 1 5 0 -58.900 -0.801 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H221 5 1 1 5 0 -59.603 -0.817 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H222 5 1 1 5 0 -179.578 0.000 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H223 5 1 1 5 0 60.434 -0.836 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H221 5 1 1 5 0 61.369 -0.857 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H222 5 1 1 5 0 -58.607 -0.794 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H223 5 1 1 5 0 -178.595 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -8.2668
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-203.032 3.562 19.722 -16.160 -198.327 -8.267
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C12 #6 N1 #1 3.101 0.488 1.120 -0.632 0.000 3.914 0.070
C12 #6 O11 #3 3.961 -0.065 0.040 -0.104 0.000 3.795 0.069
C12 #6 O12 #4 3.157 0.189 0.646 -0.457 0.000 3.795 0.069
S2 #7 O11 #3 3.209 0.315 1.173 -0.858 -66.214 3.830 0.136
S2 #7 O12 #4 4.025 -0.124 0.072 -0.196 -52.952 3.830 0.136
S2 #7 C11 #5 3.547 -0.016 0.543 -0.559 9.708 3.968 0.135
S2 #7 C12 #6 3.940 -0.135 0.147 -0.282 0.000 3.968 0.135
O21 #8 S1 #2 3.178 0.396 1.309 -0.913 -66.847 3.830 0.136
O21 #8 O11 #3 3.357 -0.053 0.197 -0.249 41.178 3.620 0.076
O21 #8 C11 #5 3.120 0.245 0.737 -0.492 -7.162 3.795 0.069
O21 #8 C12 #6 3.611 -0.062 0.129 -0.191 0.000 3.795 0.069
O22 #9 S1 #2 4.013 -0.125 0.074 -0.200 -53.098 3.830 0.136
C21 #10 S1 #2 3.571 -0.034 0.501 -0.535 9.644 3.968 0.135
C21 #10 O11 #3 3.184 0.155 0.587 -0.433 -7.022 3.795 0.069
C22 #11 N1 #1 4.053 -0.067 0.045 -0.111 0.000 3.914 0.070
C22 #11 O21 #8 3.257 0.078 0.451 -0.373 0.000 3.795 0.069
C22 #11 O22 #9 3.131 0.227 0.709 -0.481 0.000 3.795 0.069
H1 #12 O12 #4 2.539 -0.018 0.015 -0.033 -26.258 2.494 0.019
H1 #12 C11 #5 3.340 -0.032 0.026 -0.058 3.246 3.276 0.033
H1 #12 C12 #6 3.337 -0.033 0.026 -0.059 0.000 3.276 0.033
H1 #12 O22 #9 2.522 -0.019 0.016 -0.035 -26.437 2.494 0.019
H1 #12 C21 #10 3.350 -0.032 0.025 -0.057 3.237 3.276 0.033
H111 #13 N1 #1 3.641 -0.029 0.022 -0.052 0.000 3.563 0.030
H111 #13 O11 #3 2.944 0.016 0.181 -0.165 0.000 3.368 0.034
H111 #13 O12 #4 2.822 0.079 0.297 -0.217 0.000 3.368 0.034
H112 #14 N1 #1 3.037 0.042 0.210 -0.168 0.000 3.563 0.030
H112 #14 O11 #3 2.773 0.119 0.362 -0.244 0.000 3.368 0.034
H112 #14 O12 #4 3.532 -0.032 0.019 -0.050 0.000 3.368 0.034
H112 #14 S2 #7 3.336 -0.029 0.163 -0.192 0.000 3.643 0.054
H112 #14 O21 #8 2.507 0.592 1.058 -0.466 0.000 3.368 0.034
H121 #15 N1 #1 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030
H121 #15 S1 #2 2.957 0.247 0.667 -0.420 0.000 3.643 0.054
H121 #15 O12 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H121 #15 H111 #13 2.514 0.038 0.165 -0.128 0.000 2.970 0.022
H121 #15 H112 #14 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H122 #16 S1 #2 3.727 -0.053 0.040 -0.093 0.000 3.643 0.054
H122 #16 H111 #13 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H122 #16 H112 #14 2.514 0.038 0.165 -0.127 0.000 2.970 0.022
H123 #17 N1 #1 2.751 0.310 0.628 -0.318 0.000 3.563 0.030
H123 #17 S1 #2 3.020 0.161 0.528 -0.367 0.000 3.643 0.054
H123 #17 O12 #4 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034
H123 #17 S2 #7 3.321 -0.026 0.173 -0.198 0.000 3.643 0.054
H123 #17 O21 #8 3.092 -0.020 0.101 -0.120 0.000 3.368 0.034
H123 #17 H1 #12 2.889 -0.020 0.014 -0.034 0.000 2.792 0.021
H123 #17 H111 #13 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H123 #17 H112 #14 2.522 0.035 0.160 -0.125 0.000 2.970 0.022
H211 #18 N1 #1 2.949 0.092 0.295 -0.203 0.000 3.563 0.030
H211 #18 S1 #2 3.292 -0.018 0.192 -0.210 0.000 3.643 0.054
H211 #18 O11 #3 2.499 0.616 1.091 -0.475 0.000 3.368 0.034
H211 #18 O21 #8 2.821 0.080 0.299 -0.218 0.000 3.368 0.034
H211 #18 O22 #9 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034
H212 #19 N1 #1 2.804 0.231 0.512 -0.281 0.000 3.563 0.030
H212 #19 S1 #2 3.760 -0.052 0.036 -0.088 0.000 3.643 0.054
H212 #19 O11 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034
H212 #19 O21 #8 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
H212 #19 O22 #9 2.851 0.061 0.265 -0.204 0.000 3.368 0.034
H221 #20 S2 #7 3.708 -0.053 0.043 -0.097 0.000 3.643 0.054
H221 #20 H211 #18 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H221 #20 H212 #19 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H222 #21 S2 #7 2.951 0.258 0.684 -0.426 0.000 3.643 0.054
H222 #21 O21 #8 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034
H222 #21 O22 #9 2.805 0.092 0.318 -0.226 0.000 3.368 0.034
H222 #21 H211 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H222 #21 H212 #19 2.500 0.044 0.176 -0.132 0.000 2.970 0.022
H223 #22 S2 #7 2.939 0.278 0.716 -0.437 0.000 3.643 0.054
H223 #22 O21 #8 2.947 0.015 0.179 -0.164 0.000 3.368 0.034
H223 #22 O22 #9 3.472 -0.033 0.023 -0.056 0.000 3.368 0.034
H223 #22 H211 #18 2.500 0.044 0.177 -0.132 0.000 2.970 0.022
H223 #22 H212 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOJPAT
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1
C2 #5 20 C3 #6 20 C4 #7 30 C5 #8 30
C6 #9 20 C7 #10 20 C8 #11 1 H11 #12 5
H12 #13 5 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H81 #20 5
H82 #21 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR
C2 #5 CR4R C3 #6 CR4R C4 #7 CE4R C5 #8 CE4R
C6 #9 CR4R C7 #10 CR4R C8 #11 CR H11 #12 HC
H12 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H81 #20 HC
H82 #21 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105
C2 #5 0.000 C3 #6 0.138 C4 #7 -0.288 C5 #8 -0.288
C6 #9 0.138 C7 #10 0.000 C8 #11 0.105 H11 #12 0.000
H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.150
H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000
H82 #21 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000
H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000
H82 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.11220
Bond Stretching 0.74950
Angle Bending 4.74023
Out-of-Plane Bending 0.00028
Stretch-Bend 0.03872
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 14.13172
Total Torsion 14.13172
Nonbonded
vdW Repulsion 24.21100
vdW Attraction -16.84746
Net vdW 7.36354
Electrostatic -3.91178
RMS gradient = 2.26E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.447 1.450 -0.003 0.006 10.748
S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 C1 #4 18 1 0 1.776 1.772 0.004 0.005 3.258
S1 #1 C8 #11 18 1 0 1.776 1.772 0.004 0.005 3.258
C1 #4 C2 #5 1 20 0 1.522 1.504 0.018 0.104 4.650
C1 #4 H11 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #4 H12 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 C3 #6 20 20 0 1.545 1.526 0.019 0.092 3.663
C2 #5 C7 #10 20 20 0 1.560 1.526 0.034 0.280 3.663
C2 #5 H2 #14 20 5 0 1.097 1.093 0.004 0.007 4.852
C3 #6 C4 #7 20 30 0 1.512 1.507 0.005 0.007 3.977
C3 #6 C6 #9 20 20 0 1.534 1.526 0.008 0.017 3.663
C3 #6 H3 #15 20 5 0 1.092 1.093 -0.001 0.001 4.852
C4 #7 C5 #8 30 30 0 1.347 1.343 0.004 0.013 9.579
C4 #7 H4 #16 30 5 0 1.086 1.086 0.000 0.000 5.176
C5 #8 C6 #9 30 20 0 1.512 1.507 0.005 0.007 3.977
C5 #8 H5 #17 30 5 0 1.086 1.086 0.000 0.000 5.176
C6 #9 C7 #10 20 20 0 1.545 1.526 0.019 0.092 3.663
C6 #9 H6 #18 20 5 0 1.092 1.093 -0.001 0.001 4.852
C7 #10 C8 #11 20 1 0 1.522 1.504 0.018 0.104 4.650
C7 #10 H7 #19 20 5 0 1.098 1.093 0.005 0.007 4.852
C8 #11 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #11 H82 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.7495
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.103 120.924 1.179 0.047 1.569
O1 S1 #1 C1 32 18 1 0 109.132 107.066 2.066 0.133 1.446
O1 S1 #1 C8 32 18 1 0 109.135 107.066 2.069 0.134 1.446
O2 S1 #1 C1 32 18 1 0 108.439 107.066 1.373 0.059 1.446
O2 S1 #1 C8 32 18 1 0 108.440 107.066 1.374 0.059 1.446
C1 S1 #1 C8 1 18 1 0 96.580 101.166 -4.586 0.585 1.230
S1 C1 #4 C2 18 1 20 0 105.785 107.960 -2.175 0.118 1.121
S1 C1 #4 H11 18 1 5 0 109.924 106.855 3.069 0.134 0.663
S1 C1 #4 H12 18 1 5 0 107.188 106.855 0.333 0.002 0.663
C2 C1 #4 H11 20 1 5 0 113.385 111.000 2.385 0.087 0.706
C2 C1 #4 H12 20 1 5 0 110.590 111.000 -0.410 0.003 0.706
H11 C1 #4 H12 5 1 5 0 109.725 108.836 0.889 0.009 0.516
C1 C2 #5 C3 1 20 20 0 115.654 113.313 2.341 0.059 0.502
C1 C2 #5 C7 1 20 20 0 111.035 113.313 -2.278 0.058 0.502
C1 C2 #5 H2 1 20 5 0 111.266 114.057 -2.791 0.073 0.417
C3 C2 #5 C7 20 20 20 4 89.524 90.294 -0.770 0.015 1.149
C3 C2 #5 H2 20 20 5 0 113.460 113.940 -0.480 0.003 0.564
C7 C2 #5 H2 20 20 5 0 114.335 113.940 0.395 0.002 0.564
C2 C3 #6 C4 20 20 30 0 114.373 109.745 4.628 0.452 0.994
C2 C3 #6 C6 20 20 20 4 90.475 90.294 0.181 0.001 1.149
C2 C3 #6 H3 20 20 5 0 119.700 113.940 5.760 0.394 0.564
C4 C3 #6 C6 30 20 20 4 86.460 85.303 1.157 0.041 1.399
C4 C3 #6 H3 30 20 5 0 119.428 116.038 3.390 0.169 0.688
C6 C3 #6 H3 20 20 5 0 117.224 113.940 3.284 0.130 0.564
C3 C4 #7 C5 20 30 30 4 93.540 95.513 -1.973 0.097 1.117
C3 C4 #7 H4 20 30 5 0 132.623 131.835 0.788 0.005 0.390
C5 C4 #7 H4 30 30 5 0 133.834 132.652 1.182 0.011 0.364
C4 C5 #8 C6 30 30 20 4 93.541 95.513 -1.972 0.097 1.117
C4 C5 #8 H5 30 30 5 0 133.835 132.652 1.183 0.011 0.364
C6 C5 #8 H5 20 30 5 0 132.621 131.835 0.786 0.005 0.390
C3 C6 #9 C5 20 20 30 4 86.459 85.303 1.156 0.041 1.399
C3 C6 #9 C7 20 20 20 4 90.475 90.294 0.181 0.001 1.149
C3 C6 #9 H6 20 20 5 0 117.222 113.940 3.282 0.130 0.564
C5 C6 #9 C7 30 20 20 0 114.375 109.745 4.630 0.452 0.994
C5 C6 #9 H6 30 20 5 0 119.428 116.038 3.390 0.169 0.688
C7 C6 #9 H6 20 20 5 0 119.701 113.940 5.761 0.394 0.564
C2 C7 #10 C6 20 20 20 4 89.525 90.294 -0.769 0.015 1.149
C2 C7 #10 C8 20 20 1 0 111.036 113.313 -2.277 0.058 0.502
C2 C7 #10 H7 20 20 5 0 114.339 113.940 0.399 0.002 0.564
C6 C7 #10 C8 20 20 1 0 115.651 113.313 2.338 0.059 0.502
C6 C7 #10 H7 20 20 5 0 113.459 113.940 -0.481 0.003 0.564
C8 C7 #10 H7 1 20 5 0 111.265 114.057 -2.792 0.073 0.417
S1 C8 #11 C7 18 1 20 0 105.785 107.960 -2.175 0.118 1.121
S1 C8 #11 H81 18 1 5 0 107.184 106.855 0.329 0.002 0.663
S1 C8 #11 H82 18 1 5 0 109.924 106.855 3.069 0.134 0.663
C7 C8 #11 H81 20 1 5 0 110.587 111.000 -0.413 0.003 0.706
C7 C8 #11 H82 20 1 5 0 113.391 111.000 2.391 0.087 0.706
H81 C8 #11 H82 5 1 5 0 109.725 108.836 0.889 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 4.7402
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.103 1.179 -0.003 -0.003 0.404
O2 S1 #1 O1 32 18 32 0 122.103 1.179 -0.001 -0.002 0.404
O1 S1 #1 C1 32 18 1 0 109.132 2.066 -0.003 -0.006 0.390
C1 S1 #1 O1 1 18 32 0 109.132 2.066 0.004 -0.002 -0.091
O1 S1 #1 C8 32 18 1 0 109.135 2.069 -0.003 -0.006 0.390
C8 S1 #1 O1 1 18 32 0 109.135 2.069 0.004 -0.002 -0.091
O2 S1 #1 C1 32 18 1 0 108.439 1.373 -0.001 -0.002 0.390
C1 S1 #1 O2 1 18 32 0 108.439 1.373 0.004 -0.001 -0.091
O2 S1 #1 C8 32 18 1 0 108.440 1.374 -0.001 -0.002 0.390
C8 S1 #1 O2 1 18 32 0 108.440 1.374 0.004 -0.001 -0.091
C1 S1 #1 C8 1 18 1 0 96.580 -4.586 0.004 -0.001 0.023
C8 S1 #1 C1 1 18 1 0 96.580 -4.586 0.004 -0.001 0.023
S1 C1 #4 C2 18 1 20 0 105.785 -2.175 0.004 -0.012 0.500
C2 C1 #4 S1 20 1 18 0 105.785 -2.175 0.018 -0.029 0.300
S1 C1 #4 H11 18 1 5 0 109.924 3.069 0.004 0.008 0.218
H11 C1 #4 S1 5 1 18 0 109.924 3.069 -0.001 -0.001 0.121
S1 C1 #4 H12 18 1 5 0 107.188 0.333 0.004 0.001 0.218
H12 C1 #4 S1 5 1 18 0 107.188 0.333 0.001 0.000 0.121
C2 C1 #4 H11 20 1 5 0 113.385 2.385 0.018 0.035 0.327
H11 C1 #4 C2 5 1 20 0 113.385 2.385 -0.001 0.000 0.069
C2 C1 #4 H12 20 1 5 0 110.590 -0.410 0.018 -0.006 0.327
H12 C1 #4 C2 5 1 20 0 110.590 -0.410 0.001 0.000 0.069
H11 C1 #4 H12 5 1 5 0 109.725 0.889 -0.001 0.000 0.115
H12 C1 #4 H11 5 1 5 0 109.725 0.889 0.001 0.000 0.115
C1 C2 #5 C3 1 20 20 0 115.654 2.341 0.018 0.019 0.179
C3 C2 #5 C1 20 20 1 0 115.654 2.341 0.019 0.000 0.004
C1 C2 #5 C7 1 20 20 0 111.035 -2.278 0.018 -0.018 0.179
C7 C2 #5 C1 20 20 1 0 111.035 -2.278 0.034 -0.001 0.004
C1 C2 #5 H2 1 20 5 0 111.266 -2.791 0.018 -0.036 0.290
H2 C2 #5 C1 5 20 1 0 111.266 -2.791 0.004 -0.003 0.098
C3 C2 #5 C7 20 20 20 4 89.524 -0.770 0.019 -0.010 0.283
C7 C2 #5 C3 20 20 20 4 89.524 -0.770 0.034 -0.018 0.283
C3 C2 #5 H2 20 20 5 0 113.460 -0.480 0.019 -0.002 0.079
H2 C2 #5 C3 5 20 20 0 113.460 -0.480 0.004 -0.001 0.101
C7 C2 #5 H2 20 20 5 0 114.335 0.395 0.034 0.003 0.079
H2 C2 #5 C7 5 20 20 0 114.335 0.395 0.004 0.000 0.101
C2 C3 #6 C4 20 20 30 0 114.373 4.628 0.019 0.066 0.300
C4 C3 #6 C2 30 20 20 0 114.373 4.628 0.005 0.017 0.300
C2 C3 #6 C6 20 20 20 4 90.475 0.181 0.019 0.002 0.283
C6 C3 #6 C2 20 20 20 4 90.475 0.181 0.008 0.001 0.283
C2 C3 #6 H3 20 20 5 0 119.700 5.760 0.019 0.022 0.079
H3 C3 #6 C2 5 20 20 0 119.700 5.760 -0.001 -0.002 0.101
C4 C3 #6 C6 30 20 20 4 86.460 1.157 0.005 0.008 0.529
C6 C3 #6 C4 20 20 30 4 86.460 1.157 0.008 0.008 0.340
C4 C3 #6 H3 30 20 5 0 119.428 3.390 0.005 0.005 0.123
H3 C3 #6 C4 5 20 30 0 119.428 3.390 -0.001 -0.001 0.108
C6 C3 #6 H3 20 20 5 0 117.224 3.284 0.008 0.005 0.079
H3 C3 #6 C6 5 20 20 0 117.224 3.284 -0.001 -0.001 0.101
C3 C4 #7 C5 20 30 30 4 93.540 -1.973 0.005 -0.010 0.413
C5 C4 #7 C3 30 30 20 4 93.540 -1.973 0.004 -0.015 0.705
C3 C4 #7 H4 20 30 5 0 132.623 0.788 0.005 0.000 0.007
H4 C4 #7 C3 5 30 20 0 132.623 0.788 0.000 0.000 0.251
C5 C4 #7 H4 30 30 5 0 133.834 1.182 0.004 0.001 0.054
H4 C4 #7 C5 5 30 30 0 133.834 1.182 0.000 0.000 0.267
C4 C5 #8 C6 30 30 20 4 93.541 -1.972 0.004 -0.015 0.705
C6 C5 #8 C4 20 30 30 4 93.541 -1.972 0.005 -0.010 0.413
C4 C5 #8 H5 30 30 5 0 133.835 1.183 0.004 0.001 0.054
H5 C5 #8 C4 5 30 30 0 133.835 1.183 0.000 0.000 0.267
C6 C5 #8 H5 20 30 5 0 132.621 0.786 0.005 0.000 0.007
H5 C5 #8 C6 5 30 20 0 132.621 0.786 0.000 0.000 0.251
C3 C6 #9 C5 20 20 30 4 86.459 1.156 0.008 0.008 0.340
C5 C6 #9 C3 30 20 20 4 86.459 1.156 0.005 0.008 0.529
C3 C6 #9 C7 20 20 20 4 90.475 0.181 0.008 0.001 0.283
C7 C6 #9 C3 20 20 20 4 90.475 0.181 0.019 0.002 0.283
C3 C6 #9 H6 20 20 5 0 117.222 3.282 0.008 0.005 0.079
H6 C6 #9 C3 5 20 20 0 117.222 3.282 -0.001 -0.001 0.101
C5 C6 #9 C7 30 20 20 0 114.375 4.630 0.005 0.017 0.300
C7 C6 #9 C5 20 20 30 0 114.375 4.630 0.019 0.066 0.300
C5 C6 #9 H6 30 20 5 0 119.428 3.390 0.005 0.005 0.123
H6 C6 #9 C5 5 20 30 0 119.428 3.390 -0.001 -0.001 0.108
C7 C6 #9 H6 20 20 5 0 119.701 5.761 0.019 0.022 0.079
H6 C6 #9 C7 5 20 20 0 119.701 5.761 -0.001 -0.002 0.101
C2 C7 #10 C6 20 20 20 4 89.525 -0.769 0.034 -0.018 0.283
C6 C7 #10 C2 20 20 20 4 89.525 -0.769 0.019 -0.010 0.283
C2 C7 #10 C8 20 20 1 0 111.036 -2.277 0.034 -0.001 0.004
C8 C7 #10 C2 1 20 20 0 111.036 -2.277 0.018 -0.018 0.179
C2 C7 #10 H7 20 20 5 0 114.339 0.399 0.034 0.003 0.079
H7 C7 #10 C2 5 20 20 0 114.339 0.399 0.005 0.000 0.101
C6 C7 #10 C8 20 20 1 0 115.651 2.338 0.019 0.000 0.004
C8 C7 #10 C6 1 20 20 0 115.651 2.338 0.018 0.019 0.179
C6 C7 #10 H7 20 20 5 0 113.459 -0.481 0.019 -0.002 0.079
H7 C7 #10 C6 5 20 20 0 113.459 -0.481 0.005 -0.001 0.101
C8 C7 #10 H7 1 20 5 0 111.265 -2.792 0.018 -0.036 0.290
H7 C7 #10 C8 5 20 1 0 111.265 -2.792 0.005 -0.003 0.098
S1 C8 #11 C7 18 1 20 0 105.785 -2.175 0.004 -0.012 0.500
C7 C8 #11 S1 20 1 18 0 105.785 -2.175 0.018 -0.029 0.300
S1 C8 #11 H81 18 1 5 0 107.184 0.329 0.004 0.001 0.218
H81 C8 #11 S1 5 1 18 0 107.184 0.329 0.001 0.000 0.121
S1 C8 #11 H82 18 1 5 0 109.924 3.069 0.004 0.007 0.218
H82 C8 #11 S1 5 1 18 0 109.924 3.069 -0.001 -0.001 0.121
C7 C8 #11 H81 20 1 5 0 110.587 -0.413 0.018 -0.006 0.327
H81 C8 #11 C7 5 1 20 0 110.587 -0.413 0.001 0.000 0.069
C7 C8 #11 H82 20 1 5 0 113.391 2.391 0.018 0.035 0.327
H82 C8 #11 C7 5 1 20 0 113.391 2.391 -0.001 0.000 0.069
H81 C8 #11 H82 5 1 5 0 109.725 0.889 0.001 0.000 0.115
H82 C8 #11 H81 5 1 5 0 109.725 0.889 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0387
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C4 C5 H4 #16 20 30 30 5 0.410 0.000 0.008
C3 C4 H4 C5 #8 20 30 5 30 -0.557 0.000 0.008
C5 C4 H4 C3 #6 30 30 5 20 0.568 0.000 0.008
C4 C5 C6 H5 #17 30 30 20 5 0.407 0.000 0.008
C4 C5 H5 C6 #9 30 30 5 20 -0.564 0.000 0.008
C6 C5 H5 C4 #7 20 30 5 30 0.553 0.000 0.008
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0003
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 C2 #5 C3 18 1 20 20 0 -80.098 0.088 0.000 0.000 0.350
S1 C1 #4 C2 #5 C7 18 1 20 20 5 19.971 0.263 0.000 0.000 0.350
S1 C1 #4 C2 #5 H2 18 1 20 5 0 148.538 0.188 0.000 0.000 0.350
S1 C8 #11 C7 #10 C2 18 1 20 20 5 -19.967 0.263 0.000 0.000 0.350
S1 C8 #11 C7 #10 C6 18 1 20 20 0 80.102 0.088 0.000 0.000 0.350
S1 C8 #11 C7 #10 H7 18 1 20 5 0 -148.539 0.188 0.000 0.000 0.350
O1 S1 #1 C1 #4 C2 32 18 1 20 0 -141.534 0.071 0.000 0.000 0.100
O1 S1 #1 C1 #4 H11 32 18 1 5 0 95.701 0.830 0.000 0.585 0.388
O1 S1 #1 C1 #4 H12 32 18 1 5 0 -23.501 0.352 0.000 0.585 0.388
O1 S1 #1 C8 #11 C7 32 18 1 20 0 141.531 0.071 0.000 0.000 0.100
O1 S1 #1 C8 #11 H81 32 18 1 5 0 23.502 0.352 0.000 0.585 0.388
O1 S1 #1 C8 #11 H82 32 18 1 5 0 -95.698 0.830 0.000 0.585 0.388
O2 S1 #1 C1 #4 C2 32 18 1 20 0 83.343 0.033 0.000 0.000 0.100
O2 S1 #1 C1 #4 H11 32 18 1 5 0 -39.421 0.338 0.000 0.585 0.388
O2 S1 #1 C1 #4 H12 32 18 1 5 0 -158.624 0.187 0.000 0.585 0.388
O2 S1 #1 C8 #11 C7 32 18 1 20 0 -83.344 0.033 0.000 0.000 0.100
O2 S1 #1 C8 #11 H81 32 18 1 5 0 158.628 0.187 0.000 0.585 0.388
O2 S1 #1 C8 #11 H82 32 18 1 5 0 39.428 0.338 0.000 0.585 0.388
C1 S1 #1 C8 #11 C7 1 18 1 20 5 28.624 0.060 0.000 0.000 0.112
C1 S1 #1 C8 #11 H81 1 18 1 5 0 -89.405 0.000 0.000 0.000 0.000
C1 S1 #1 C8 #11 H82 1 18 1 5 0 151.395 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 1 20 20 30 0 -160.454 0.048 0.000 0.000 0.200
C1 C2 #5 C3 #6 C6 1 20 20 20 0 113.217 0.062 -0.063 -0.064 0.140
C1 C2 #5 C3 #6 H3 1 20 20 5 0 -8.883 0.397 0.067 0.081 0.347
C1 C2 #5 C7 #10 C6 1 20 20 20 0 -117.430 0.072 -0.063 -0.064 0.140
C1 C2 #5 C7 #10 C8 1 20 20 1 5 -0.002 0.236 0.000 0.000 0.236
C1 C2 #5 C7 #10 H7 1 20 20 5 0 126.900 0.401 0.067 0.081 0.347
C2 C1 #4 S1 #1 C8 20 1 18 1 5 -28.625 0.060 0.000 0.000 0.112
C2 C3 #6 C4 #7 C5 20 20 30 30 0 -88.918 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 H4 20 20 30 5 0 91.640 0.000 0.000 0.000 0.000
C2 C3 #6 C6 #9 C5 20 20 20 30 0 114.393 0.196 0.000 0.000 0.200
C2 C3 #6 C6 #9 C7 20 20 20 20 4 0.000 0.000 0.000 0.000 0.000
C2 C3 #6 C6 #9 H6 20 20 20 5 0 -124.158 0.291 -0.057 0.000 0.307
C2 C7 #10 C6 #9 C3 20 20 20 20 4 0.000 0.000 0.000 0.000 0.000
C2 C7 #10 C6 #9 C5 20 20 20 30 0 -86.327 0.081 0.000 0.000 0.200
C2 C7 #10 C6 #9 H6 20 20 20 5 0 122.098 0.293 -0.057 0.000 0.307
C2 C7 #10 C8 #11 H81 20 20 1 5 0 95.764 0.234 0.000 0.000 0.361
C2 C7 #10 C8 #11 H82 20 20 1 5 0 -140.506 0.267 0.000 0.000 0.361
C3 C2 #5 C1 #4 H11 20 20 1 5 0 40.437 0.087 0.000 0.000 0.361
C3 C2 #5 C1 #4 H12 20 20 1 5 0 164.165 0.059 0.000 0.000 0.361
C3 C2 #5 C7 #10 C6 20 20 20 20 4 0.000 0.000 0.000 0.000 0.000
C3 C2 #5 C7 #10 C8 20 20 20 1 0 117.427 0.072 -0.063 -0.064 0.140
C3 C2 #5 C7 #10 H7 20 20 20 5 0 -115.671 0.287 -0.057 0.000 0.307
C3 C4 #7 C5 #8 C6 20 30 30 20 4 0.001 0.000 0.000 1.800 0.000
C3 C4 #7 C5 #8 H5 20 30 30 5 0 -179.434 0.001 0.000 12.000 0.000
C3 C6 #9 C5 #8 C4 20 20 30 30 4 -0.001 0.000 0.000 0.000 0.000
C3 C6 #9 C5 #8 H5 20 20 30 5 0 179.445 0.000 0.000 0.000 0.000
C3 C6 #9 C7 #10 C8 20 20 20 1 0 -113.218 0.062 -0.063 -0.064 0.140
C3 C6 #9 C7 #10 H7 20 20 20 5 0 116.467 0.289 -0.057 0.000 0.307
C4 C3 #6 C2 #5 C7 30 20 20 20 0 86.329 0.081 0.000 0.000 0.200
C4 C3 #6 C2 #5 H2 30 20 20 5 0 -30.134 0.099 0.000 0.000 0.200
C4 C3 #6 C6 #9 C5 30 20 20 30 4 0.001 0.000 0.000 0.000 0.000
C4 C3 #6 C6 #9 C7 30 20 20 20 0 -114.392 0.196 0.000 0.000 0.200
C4 C3 #6 C6 #9 H6 30 20 20 5 0 121.451 0.200 0.000 0.000 0.200
C4 C5 #8 C6 #9 C7 30 30 20 20 0 88.915 0.000 0.000 0.000 0.000
C4 C5 #8 C6 #9 H6 30 30 20 5 0 -119.427 0.000 0.000 0.000 0.000
C5 C4 #7 C3 #6 C6 30 30 20 20 4 -0.001 0.000 0.000 0.000 0.000
C5 C4 #7 C3 #6 H3 30 30 20 5 0 119.428 0.000 0.000 0.000 0.000
C5 C6 #9 C3 #6 H3 30 20 20 5 0 -121.450 0.200 0.000 0.000 0.200
C5 C6 #9 C7 #10 C8 30 20 20 1 0 160.455 0.048 0.000 0.000 0.200
C5 C6 #9 C7 #10 H7 30 20 20 5 0 30.140 0.099 0.000 0.000 0.200
C6 C3 #6 C2 #5 C7 20 20 20 20 4 0.000 0.000 0.000 0.000 0.000
C6 C3 #6 C2 #5 H2 20 20 20 5 0 -116.463 0.289 -0.057 0.000 0.307
C6 C3 #6 C4 #7 H4 20 20 30 5 0 -179.443 0.000 0.000 0.000 0.000
C6 C5 #8 C4 #7 H4 20 30 30 5 0 179.432 0.001 0.000 12.000 0.000
C6 C7 #10 C2 #5 H2 20 20 20 5 0 115.670 0.287 -0.057 0.000 0.307
C6 C7 #10 C8 #11 H81 20 20 1 5 0 -164.167 0.059 0.000 0.000 0.361
C6 C7 #10 C8 #11 H82 20 20 1 5 0 -40.437 0.087 0.000 0.000 0.361
C7 C2 #5 C1 #4 H11 20 20 1 5 0 140.506 0.267 0.000 0.000 0.361
C7 C2 #5 C1 #4 H12 20 20 1 5 0 -95.766 0.234 0.000 0.000 0.361
C7 C2 #5 C3 #6 H3 20 20 20 5 0 -122.100 0.293 -0.057 0.000 0.307
C7 C6 #9 C3 #6 H3 20 20 20 5 0 124.157 0.291 -0.057 0.000 0.307
C7 C6 #9 C5 #8 H5 20 20 30 5 0 -91.639 0.000 0.000 0.000 0.000
C8 S1 #1 C1 #4 H11 1 18 1 5 0 -151.390 0.000 0.000 0.000 0.000
C8 S1 #1 C1 #4 H12 1 18 1 5 0 89.408 0.000 0.000 0.000 0.000
C8 C7 #10 C2 #5 H2 1 20 20 5 0 -126.902 0.401 0.067 0.081 0.347
C8 C7 #10 C6 #9 H6 1 20 20 5 0 8.880 0.397 0.067 0.081 0.347
H11 C1 #4 C2 #5 H2 5 1 20 5 0 -90.927 0.180 0.000 0.000 0.344
H12 C1 #4 C2 #5 H2 5 1 20 5 0 32.801 0.147 0.000 0.000 0.344
H2 C2 #5 C3 #6 H3 5 20 20 5 0 121.437 0.423 0.000 0.000 0.424
H2 C2 #5 C7 #10 H7 5 20 20 5 0 0.000 0.424 0.000 0.000 0.424
H3 C3 #6 C4 #7 H4 5 20 30 5 0 -60.014 0.000 0.000 0.000 0.000
H3 C3 #6 C6 #9 H6 5 20 20 5 0 0.000 0.424 0.000 0.000 0.424
H4 C4 #7 C5 #8 H5 5 30 30 5 0 -0.003 0.000 0.000 12.000 0.000
H5 C5 #8 C6 #9 H6 5 30 20 5 0 60.019 0.000 0.000 0.000 0.000
H6 C6 #9 C7 #10 H7 5 20 20 5 0 -121.435 0.423 0.000 0.000 0.424
H7 C7 #10 C8 #11 H81 5 20 1 5 0 -32.808 0.147 0.000 0.000 0.344
H7 C7 #10 C8 #11 H82 5 20 1 5 0 90.922 0.180 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 14.1317
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
3.452 7.364 24.211 -16.847 -3.912 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069
C2 #5 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069
C3 #6 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135
C3 #6 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069
C4 #7 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133
C4 #7 C1 #4 3.916 -0.062 0.110 -0.172 -1.902 4.075 0.067
C5 #8 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133
C5 #8 C1 #4 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067
C5 #8 C2 #5 2.950 1.609 2.683 -1.074 0.000 4.075 0.067
C6 #9 S1 #1 3.346 0.264 1.081 -0.817 11.028 3.968 0.135
C6 #9 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069
C6 #9 C1 #4 3.288 0.171 0.609 -0.438 1.083 3.938 0.068
C7 #10 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069
C7 #10 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069
C7 #10 C4 #7 2.950 1.609 2.683 -1.074 0.000 4.075 0.067
C8 #11 C3 #6 3.288 0.171 0.609 -0.438 1.083 3.938 0.068
C8 #11 C4 #7 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067
C8 #11 C5 #8 3.916 -0.062 0.110 -0.172 -1.902 4.075 0.067
H11 #12 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034
H11 #12 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034
H11 #12 C3 #6 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H11 #12 C6 #9 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H11 #12 C7 #10 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #12 C8 #11 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028
H12 #13 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034
H12 #13 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H12 #13 C3 #6 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H12 #13 C7 #10 3.091 0.031 0.182 -0.151 0.000 3.599 0.028
H12 #13 C8 #11 3.078 0.036 0.191 -0.155 0.000 3.599 0.028
H2 #14 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054
H2 #14 C4 #7 2.702 0.715 1.154 -0.439 0.000 3.793 0.025
H2 #14 C5 #8 3.259 0.027 0.158 -0.132 0.000 3.793 0.025
H2 #14 C6 #9 2.953 0.104 0.306 -0.203 0.000 3.599 0.028
H2 #14 C8 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H2 #14 H11 #12 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H2 #14 H12 #13 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H3 #15 S1 #1 3.402 -0.041 0.128 -0.169 0.000 3.643 0.054
H3 #15 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034
H3 #15 C1 #4 2.783 0.286 0.584 -0.297 0.000 3.599 0.028
H3 #15 C5 #8 2.918 0.271 0.540 -0.269 0.000 3.793 0.025
H3 #15 C7 #10 3.033 0.056 0.226 -0.171 0.000 3.599 0.028
H3 #15 C8 #11 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H3 #15 H11 #12 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H3 #15 H2 #14 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H4 #16 C2 #5 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H4 #16 C6 #9 3.173 0.006 0.134 -0.128 1.600 3.599 0.028
H4 #16 H3 #15 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022
H5 #17 C3 #6 3.173 0.006 0.134 -0.128 1.600 3.599 0.028
H5 #17 C7 #10 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H5 #17 H4 #16 2.852 -0.020 0.036 -0.056 1.931 2.970 0.022
H6 #18 S1 #1 3.402 -0.041 0.128 -0.169 0.000 3.643 0.054
H6 #18 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034
H6 #18 C1 #4 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H6 #18 C2 #5 3.033 0.056 0.226 -0.171 0.000 3.599 0.028
H6 #18 C4 #7 2.918 0.271 0.540 -0.269 0.000 3.793 0.025
H6 #18 C8 #11 2.783 0.286 0.584 -0.297 0.000 3.599 0.028
H6 #18 H3 #15 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H6 #18 H5 #17 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022
H7 #19 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054
H7 #19 C1 #4 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H7 #19 C3 #6 2.953 0.104 0.306 -0.203 0.000 3.599 0.028
H7 #19 C4 #7 3.259 0.027 0.158 -0.132 0.000 3.793 0.025
H7 #19 C5 #8 2.702 0.715 1.154 -0.439 0.000 3.793 0.025
H7 #19 H2 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H7 #19 H6 #18 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #20 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034
H81 #20 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H81 #20 C1 #4 3.078 0.036 0.191 -0.155 0.000 3.599 0.028
H81 #20 C2 #5 3.091 0.031 0.182 -0.151 0.000 3.599 0.028
H81 #20 C6 #9 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H81 #20 H12 #13 3.121 -0.020 0.011 -0.031 0.000 2.970 0.022
H81 #20 H7 #19 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H82 #21 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034
H82 #21 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034
H82 #21 C1 #4 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028
H82 #21 C2 #5 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H82 #21 C3 #6 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H82 #21 C6 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H82 #21 H6 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H82 #21 H7 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DONFOB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 S3 #3 15 S4 #4 15
N1 #5 34 O1 #6 32 O2 #7 32 O3 #8 32
O4 #9 32 O5 #10 32 O6 #11 32 C1 #12 1
C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 36
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO3 S2 #2 SO3 S3 #3 S S4 #4 S
N1 #5 NR+ O1 #6 O3S O2 #7 O3S O3 #8 O3S
O4 #9 O3S O5 #10 O3S O6 #11 O3S C1 #12 CR
C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HNR+
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.568 S2 #2 1.568 S3 #3 -0.348 S4 #4 -0.348
N1 #5 -0.959 O1 #6 -0.817 O2 #7 -0.817 O3 #8 -0.817
O4 #9 -0.817 O5 #10 -0.817 O6 #11 -0.817 C1 #12 0.503
C2 #13 0.503 C3 #14 0.503 C4 #15 0.230 C5 #16 0.230
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000
N1 #5 1.000 O1 #6 -0.333 O2 #7 -0.333 O3 #8 -0.333
O4 #9 -0.333 O5 #10 -0.333 O6 #11 -0.333 C1 #12 0.000
C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -154.02320
Bond Stretching 2.87726
Angle Bending 22.43846
Out-of-Plane Bending 0.00000
Stretch-Bend 0.49089
Bond Torsion
Rotatable Bonds 3.61170
Ring Bonds 0.00000
Total Torsion 3.61170
Nonbonded
vdW Repulsion 56.54896
vdW Attraction -35.71047
Net vdW 20.83849
Electrostatic -204.28000
RMS gradient = 1.32E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 S3 #3 18 15 0 2.092 2.094 -0.002 0.000 2.214
S1 #1 O1 #6 18 32 0 1.463 1.450 0.013 0.134 10.748
S1 #1 O2 #7 18 32 0 1.452 1.450 0.002 0.003 10.748
S1 #1 O3 #8 18 32 0 1.451 1.450 0.001 0.001 10.748
S2 #2 S4 #4 18 15 0 2.110 2.094 0.016 0.040 2.214
S2 #2 O4 #9 18 32 0 1.459 1.450 0.009 0.057 10.748
S2 #2 O5 #10 18 32 0 1.458 1.450 0.008 0.047 10.748
S2 #2 O6 #11 18 32 0 1.453 1.450 0.003 0.006 10.748
S3 #3 C5 #16 15 1 0 1.819 1.805 0.014 0.040 2.893
S4 #4 C4 #15 15 1 0 1.810 1.805 0.005 0.005 2.893
N1 #5 C1 #12 34 1 0 1.510 1.480 0.030 0.232 3.844
N1 #5 C2 #13 34 1 0 1.482 1.480 0.002 0.001 3.844
N1 #5 C3 #14 34 1 0 1.536 1.480 0.056 0.776 3.844
N1 #5 H12 #28 34 36 0 1.049 1.028 0.021 0.191 6.163
C1 #12 H1 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #12 H2 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C1 #12 H3 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2 #13 H4 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #13 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #13 H6 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C3 #14 C4 #15 1 1 0 1.551 1.508 0.043 0.517 4.258
C3 #14 C5 #16 1 1 0 1.562 1.508 0.054 0.812 4.258
C3 #14 H7 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #15 H9 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #16 H10 #26 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #16 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.8773
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S3 S1 #1 O1 15 18 32 0 98.914 107.170 -8.256 2.366 1.497
S3 S1 #1 O2 15 18 32 0 101.939 107.170 -5.231 0.931 1.497
S3 S1 #1 O3 15 18 32 0 103.284 107.170 -3.886 0.509 1.497
O1 S1 #1 O2 32 18 32 0 114.801 120.924 -6.123 1.345 1.569
O1 S1 #1 O3 32 18 32 0 116.170 120.924 -4.754 0.803 1.569
O2 S1 #1 O3 32 18 32 0 117.589 120.924 -3.335 0.391 1.569
S4 S2 #2 O4 15 18 32 0 101.368 107.170 -5.802 1.150 1.497
S4 S2 #2 O5 15 18 32 0 101.609 107.170 -5.561 1.054 1.497
S4 S2 #2 O6 15 18 32 0 103.182 107.170 -3.988 0.536 1.497
O4 S2 #2 O5 32 18 32 0 114.259 120.924 -6.665 1.599 1.569
O4 S2 #2 O6 32 18 32 0 116.508 120.924 -4.416 0.691 1.569
O5 S2 #2 O6 32 18 32 0 116.486 120.924 -4.438 0.699 1.569
S1 S3 #3 C5 18 15 1 0 101.881 101.641 0.240 0.002 1.309
S2 S4 #4 C4 18 15 1 0 97.977 101.641 -3.664 0.395 1.309
C1 N1 #5 C2 1 34 1 0 112.996 112.251 0.745 0.010 0.862
C1 N1 #5 C3 1 34 1 0 111.760 112.251 -0.491 0.005 0.862
C1 N1 #5 H12 1 34 36 0 100.267 111.206 -10.939 1.626 0.576
C2 N1 #5 C3 1 34 1 0 117.736 112.251 5.485 0.547 0.862
C2 N1 #5 H12 1 34 36 0 106.915 111.206 -4.291 0.239 0.576
C3 N1 #5 H12 1 34 36 0 105.155 111.206 -6.051 0.482 0.576
N1 C1 #12 H1 34 1 5 0 107.522 106.224 1.298 0.032 0.872
N1 C1 #12 H2 34 1 5 0 109.132 106.224 2.908 0.158 0.872
N1 C1 #12 H3 34 1 5 0 108.696 106.224 2.472 0.115 0.872
H1 C1 #12 H2 5 1 5 0 109.860 108.836 1.024 0.012 0.516
H1 C1 #12 H3 5 1 5 0 109.103 108.836 0.267 0.001 0.516
H2 C1 #12 H3 5 1 5 0 112.400 108.836 3.564 0.140 0.516
N1 C2 #13 H4 34 1 5 0 109.143 106.224 2.919 0.160 0.872
N1 C2 #13 H5 34 1 5 0 108.111 106.224 1.887 0.067 0.872
N1 C2 #13 H6 34 1 5 0 109.472 106.224 3.248 0.197 0.872
H4 C2 #13 H5 5 1 5 0 110.139 108.836 1.303 0.019 0.516
H4 C2 #13 H6 5 1 5 0 110.256 108.836 1.420 0.023 0.516
H5 C2 #13 H6 5 1 5 0 109.683 108.836 0.847 0.008 0.516
N1 C3 #14 C4 34 1 1 0 109.654 106.493 3.161 0.253 1.179
N1 C3 #14 C5 34 1 1 0 113.961 106.493 7.468 1.366 1.179
N1 C3 #14 H7 34 1 5 0 104.726 106.224 -1.498 0.043 0.872
C4 C3 #14 C5 1 1 1 0 109.219 109.608 -0.389 0.003 0.851
C4 C3 #14 H7 1 1 5 0 111.673 110.549 1.124 0.017 0.636
C5 C3 #14 H7 1 1 5 0 107.564 110.549 -2.985 0.127 0.636
S4 C4 #15 C3 15 1 1 0 112.820 107.397 5.423 0.461 0.743
S4 C4 #15 H8 15 1 5 0 107.610 109.609 -1.999 0.051 0.576
S4 C4 #15 H9 15 1 5 0 108.361 109.609 -1.248 0.020 0.576
C3 C4 #15 H8 1 1 5 0 110.961 110.549 0.412 0.002 0.636
C3 C4 #15 H9 1 1 5 0 111.787 110.549 1.238 0.021 0.636
H8 C4 #15 H9 5 1 5 0 104.907 108.836 -3.929 0.179 0.516
S3 C5 #16 C3 15 1 1 0 121.267 107.397 13.870 2.830 0.743
S3 C5 #16 H10 15 1 5 0 107.798 109.609 -1.811 0.042 0.576
S3 C5 #16 H11 15 1 5 0 103.660 109.609 -5.949 0.465 0.576
C3 C5 #16 H10 1 1 5 0 108.349 110.549 -2.200 0.069 0.636
C3 C5 #16 H11 1 1 5 0 109.513 110.549 -1.036 0.015 0.636
H10 C5 #16 H11 5 1 5 0 105.103 108.836 -3.733 0.162 0.516
TOTAL ANGLE STRAIN ENERGY = 22.4385
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S3 S1 #1 O1 15 18 32 0 98.914 -8.256 -0.002 0.008 0.250
O1 S1 #1 S3 32 18 15 0 98.914 -8.256 0.013 -0.069 0.250
S3 S1 #1 O2 15 18 32 0 101.939 -5.231 -0.002 0.005 0.250
O2 S1 #1 S3 32 18 15 0 101.939 -5.231 0.002 -0.006 0.250
S3 S1 #1 O3 15 18 32 0 103.284 -3.886 -0.002 0.004 0.250
O3 S1 #1 S3 32 18 15 0 103.284 -3.886 0.001 -0.002 0.250
O1 S1 #1 O2 32 18 32 0 114.801 -6.123 0.013 -0.083 0.404
O2 S1 #1 O1 32 18 32 0 114.801 -6.123 0.002 -0.012 0.404
O1 S1 #1 O3 32 18 32 0 116.170 -4.754 0.013 -0.064 0.404
O3 S1 #1 O1 32 18 32 0 116.170 -4.754 0.001 -0.004 0.404
O2 S1 #1 O3 32 18 32 0 117.589 -3.335 0.002 -0.006 0.404
O3 S1 #1 O2 32 18 32 0 117.589 -3.335 0.001 -0.003 0.404
S4 S2 #2 O4 15 18 32 0 101.368 -5.802 0.016 -0.059 0.250
O4 S2 #2 S4 32 18 15 0 101.368 -5.802 0.009 -0.031 0.250
S4 S2 #2 O5 15 18 32 0 101.609 -5.561 0.016 -0.056 0.250
O5 S2 #2 S4 32 18 15 0 101.609 -5.561 0.008 -0.028 0.250
S4 S2 #2 O6 15 18 32 0 103.182 -3.988 0.016 -0.040 0.250
O6 S2 #2 S4 32 18 15 0 103.182 -3.988 0.003 -0.007 0.250
O4 S2 #2 O5 32 18 32 0 114.259 -6.665 0.009 -0.058 0.404
O5 S2 #2 O4 32 18 32 0 114.259 -6.665 0.008 -0.053 0.404
O4 S2 #2 O6 32 18 32 0 116.508 -4.416 0.009 -0.039 0.404
O6 S2 #2 O4 32 18 32 0 116.508 -4.416 0.003 -0.012 0.404
O5 S2 #2 O6 32 18 32 0 116.486 -4.438 0.008 -0.036 0.404
O6 S2 #2 O5 32 18 32 0 116.486 -4.438 0.003 -0.013 0.404
S1 S3 #3 C5 18 15 1 0 101.881 0.240 -0.002 0.000 0.250
C5 S3 #3 S1 1 15 18 0 101.881 0.240 0.014 0.002 0.250
S2 S4 #4 C4 18 15 1 0 97.977 -3.664 0.016 -0.037 0.250
C4 S4 #4 S2 1 15 18 0 97.977 -3.664 0.005 -0.011 0.250
C1 N1 #5 C2 1 34 1 0 112.996 0.745 0.030 0.011 0.202
C2 N1 #5 C1 1 34 1 0 112.996 0.745 0.002 0.001 0.202
C1 N1 #5 C3 1 34 1 0 111.760 -0.491 0.030 -0.007 0.202
C3 N1 #5 C1 1 34 1 0 111.760 -0.491 0.056 -0.014 0.202
C1 N1 #5 H12 1 34 36 0 100.267 -10.939 0.030 -0.131 0.160
H12 N1 #5 C1 36 34 1 0 100.267 -10.939 0.021 0.005 -0.009
C2 N1 #5 C3 1 34 1 0 117.736 5.485 0.002 0.006 0.202
C3 N1 #5 C2 1 34 1 0 117.736 5.485 0.056 0.156 0.202
C2 N1 #5 H12 1 34 36 0 106.915 -4.291 0.002 -0.004 0.160
H12 N1 #5 C2 36 34 1 0 106.915 -4.291 0.021 0.002 -0.009
C3 N1 #5 H12 1 34 36 0 105.155 -6.051 0.056 -0.136 0.160
H12 N1 #5 C3 36 34 1 0 105.155 -6.051 0.021 0.003 -0.009
N1 C1 #12 H1 34 1 5 0 107.522 1.298 0.030 0.033 0.342
H1 C1 #12 N1 5 1 34 0 107.522 1.298 0.001 0.000 -0.003
N1 C1 #12 H2 34 1 5 0 109.132 2.908 0.030 0.075 0.342
H2 C1 #12 N1 5 1 34 0 109.132 2.908 -0.002 0.000 -0.003
N1 C1 #12 H3 34 1 5 0 108.696 2.472 0.030 0.063 0.342
H3 C1 #12 N1 5 1 34 0 108.696 2.472 -0.001 0.000 -0.003
H1 C1 #12 H2 5 1 5 0 109.860 1.024 0.001 0.000 0.115
H2 C1 #12 H1 5 1 5 0 109.860 1.024 -0.002 0.000 0.115
H1 C1 #12 H3 5 1 5 0 109.103 0.267 0.001 0.000 0.115
H3 C1 #12 H1 5 1 5 0 109.103 0.267 -0.001 0.000 0.115
H2 C1 #12 H3 5 1 5 0 112.400 3.564 -0.002 -0.002 0.115
H3 C1 #12 H2 5 1 5 0 112.400 3.564 -0.001 -0.001 0.115
N1 C2 #13 H4 34 1 5 0 109.143 2.919 0.002 0.005 0.342
H4 C2 #13 N1 5 1 34 0 109.143 2.919 0.000 0.000 -0.003
N1 C2 #13 H5 34 1 5 0 108.111 1.887 0.002 0.004 0.342
H5 C2 #13 N1 5 1 34 0 108.111 1.887 0.001 0.000 -0.003
N1 C2 #13 H6 34 1 5 0 109.472 3.248 0.002 0.006 0.342
H6 C2 #13 N1 5 1 34 0 109.472 3.248 -0.002 0.000 -0.003
H4 C2 #13 H5 5 1 5 0 110.139 1.303 0.000 0.000 0.115
H5 C2 #13 H4 5 1 5 0 110.139 1.303 0.001 0.000 0.115
H4 C2 #13 H6 5 1 5 0 110.256 1.420 0.000 0.000 0.115
H6 C2 #13 H4 5 1 5 0 110.256 1.420 -0.002 -0.001 0.115
H5 C2 #13 H6 5 1 5 0 109.683 0.847 0.001 0.000 0.115
H6 C2 #13 H5 5 1 5 0 109.683 0.847 -0.002 0.000 0.115
N1 C3 #14 C4 34 1 1 0 109.654 3.161 0.056 0.194 0.436
C4 C3 #14 N1 1 1 34 0 109.654 3.161 0.043 0.080 0.236
N1 C3 #14 C5 34 1 1 0 113.961 7.468 0.056 0.458 0.436
C5 C3 #14 N1 1 1 34 0 113.961 7.468 0.054 0.241 0.236
N1 C3 #14 H7 34 1 5 0 104.726 -1.498 0.056 -0.072 0.342
H7 C3 #14 N1 5 1 34 0 104.726 -1.498 0.003 0.000 -0.003
C4 C3 #14 C5 1 1 1 0 109.219 -0.389 0.043 -0.009 0.206
C5 C3 #14 C4 1 1 1 0 109.219 -0.389 0.054 -0.011 0.206
C4 C3 #14 H7 1 1 5 0 111.673 1.124 0.043 0.027 0.227
H7 C3 #14 C4 5 1 1 0 111.673 1.124 0.003 0.001 0.070
C5 C3 #14 H7 1 1 5 0 107.564 -2.985 0.054 -0.092 0.227
H7 C3 #14 C5 5 1 1 0 107.564 -2.985 0.003 -0.002 0.070
S4 C4 #15 C3 15 1 1 0 112.820 5.423 0.005 0.014 0.217
C3 C4 #15 S4 1 1 15 0 112.820 5.423 0.043 0.081 0.139
S4 C4 #15 H8 15 1 5 0 107.610 -1.999 0.005 -0.006 0.255
H8 C4 #15 S4 5 1 15 0 107.610 -1.999 0.003 0.000 0.018
S4 C4 #15 H9 15 1 5 0 108.361 -1.248 0.005 -0.004 0.255
H9 C4 #15 S4 5 1 15 0 108.361 -1.248 0.000 0.000 0.018
C3 C4 #15 H8 1 1 5 0 110.961 0.412 0.043 0.010 0.227
H8 C4 #15 C3 5 1 1 0 110.961 0.412 0.003 0.000 0.070
C3 C4 #15 H9 1 1 5 0 111.787 1.238 0.043 0.030 0.227
H9 C4 #15 C3 5 1 1 0 111.787 1.238 0.000 0.000 0.070
H8 C4 #15 H9 5 1 5 0 104.907 -3.929 0.003 -0.003 0.115
H9 C4 #15 H8 5 1 5 0 104.907 -3.929 0.000 0.000 0.115
S3 C5 #16 C3 15 1 1 0 121.267 13.870 0.014 0.107 0.217
C3 C5 #16 S3 1 1 15 0 121.267 13.870 0.054 0.263 0.139
S3 C5 #16 H10 15 1 5 0 107.798 -1.811 0.014 -0.016 0.255
H10 C5 #16 S3 5 1 15 0 107.798 -1.811 0.004 0.000 0.018
S3 C5 #16 H11 15 1 5 0 103.660 -5.949 0.014 -0.054 0.255
H11 C5 #16 S3 5 1 15 0 103.660 -5.949 0.003 -0.001 0.018
C3 C5 #16 H10 1 1 5 0 108.349 -2.200 0.054 -0.068 0.227
H10 C5 #16 C3 5 1 1 0 108.349 -2.200 0.004 -0.001 0.070
C3 C5 #16 H11 1 1 5 0 109.513 -1.036 0.054 -0.032 0.227
H11 C5 #16 C3 5 1 1 0 109.513 -1.036 0.003 0.000 0.070
H10 C5 #16 H11 5 1 5 0 105.103 -3.733 0.004 -0.004 0.115
H11 C5 #16 H10 5 1 5 0 105.103 -3.733 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4909
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 S3 #3 C5 #16 C3 18 15 1 1 0 52.081 0.017 0.000 0.000 0.400
S1 S3 #3 C5 #16 H10 18 15 1 5 0 -73.493 0.048 0.000 0.000 0.400
S1 S3 #3 C5 #16 H11 18 15 1 5 0 175.429 0.006 0.000 0.000 0.400
S2 S4 #4 C4 #15 C3 18 15 1 1 0 93.653 0.238 0.000 0.000 0.400
S2 S4 #4 C4 #15 H8 18 15 1 5 0 -143.613 0.266 0.000 0.000 0.400
S2 S4 #4 C4 #15 H9 18 15 1 5 0 -30.676 0.193 0.000 0.000 0.400
S3 C5 #16 C3 #14 N1 15 1 1 34 0 23.428 0.201 0.000 0.000 0.300
S3 C5 #16 C3 #14 C4 15 1 1 1 0 146.433 0.154 -0.714 0.698 0.000
S3 C5 #16 C3 #14 H7 15 1 1 5 0 -92.195 0.111 1.142 -0.644 0.367
S4 C4 #15 C3 #14 N1 15 1 1 34 0 -147.303 0.171 0.000 0.000 0.300
S4 C4 #15 C3 #14 C5 15 1 1 1 0 87.162 0.322 -0.714 0.698 0.000
S4 C4 #15 C3 #14 H7 15 1 1 5 0 -31.683 1.047 1.142 -0.644 0.367
N1 C3 #14 C4 #15 H8 34 1 1 5 0 91.855 -0.042 0.692 -0.530 0.278
N1 C3 #14 C4 #15 H9 34 1 1 5 0 -24.876 0.742 0.692 -0.530 0.278
N1 C3 #14 C5 #16 H10 34 1 1 5 0 148.749 0.056 0.692 -0.530 0.278
N1 C3 #14 C5 #16 H11 34 1 1 5 0 -97.123 -0.029 0.692 -0.530 0.278
O1 S1 #1 S3 #3 C5 32 18 15 1 0 -78.803 0.036 0.000 0.000 0.160
O2 S1 #1 S3 #3 C5 32 18 15 1 0 39.046 0.044 0.000 0.000 0.160
O3 S1 #1 S3 #3 C5 32 18 15 1 0 161.479 0.035 0.000 0.000 0.160
O4 S2 #2 S4 #4 C4 32 18 15 1 0 -51.705 0.007 0.000 0.000 0.160
O5 S2 #2 S4 #4 C4 32 18 15 1 0 66.274 0.004 0.000 0.000 0.160
O6 S2 #2 S4 #4 C4 32 18 15 1 0 -172.680 0.006 0.000 0.000 0.160
C1 N1 #5 C2 #13 H4 1 34 1 5 0 -58.547 0.000 0.000 0.000 0.247
C1 N1 #5 C2 #13 H5 1 34 1 5 0 61.253 0.000 0.000 0.000 0.247
C1 N1 #5 C2 #13 H6 1 34 1 5 0 -179.307 0.000 0.000 0.000 0.247
C1 N1 #5 C3 #14 C4 1 34 1 1 0 78.383 0.054 0.000 0.000 0.250
C1 N1 #5 C3 #14 C5 1 34 1 1 0 -158.849 0.069 0.000 0.000 0.250
C1 N1 #5 C3 #14 H7 1 34 1 5 0 -41.574 0.053 0.000 0.000 0.247
C2 N1 #5 C1 #12 H1 1 34 1 5 0 -54.705 0.005 0.000 0.000 0.247
C2 N1 #5 C1 #12 H2 1 34 1 5 0 64.413 0.003 0.000 0.000 0.247
C2 N1 #5 C1 #12 H3 1 34 1 5 0 -172.684 0.009 0.000 0.000 0.247
C2 N1 #5 C3 #14 C4 1 34 1 1 0 -54.862 0.004 0.000 0.000 0.250
C2 N1 #5 C3 #14 C5 1 34 1 1 0 67.906 0.011 0.000 0.000 0.250
C2 N1 #5 C3 #14 H7 1 34 1 5 0 -174.819 0.005 0.000 0.000 0.247
C3 N1 #5 C1 #12 H1 1 34 1 5 0 169.753 0.017 0.000 0.000 0.247
C3 N1 #5 C1 #12 H2 1 34 1 5 0 -71.129 0.020 0.000 0.000 0.247
C3 N1 #5 C1 #12 H3 1 34 1 5 0 51.774 0.011 0.000 0.000 0.247
C3 N1 #5 C2 #13 H4 1 34 1 5 0 74.152 0.032 0.000 0.000 0.247
C3 N1 #5 C2 #13 H5 1 34 1 5 0 -166.048 0.032 0.000 0.000 0.247
C3 N1 #5 C2 #13 H6 1 34 1 5 0 -46.608 0.029 0.000 0.000 0.247
C4 C3 #14 N1 #5 H12 1 1 34 36 0 -173.742 0.005 0.000 0.000 0.187
C4 C3 #14 C5 #16 H10 1 1 1 5 0 -88.245 -0.180 0.639 -0.630 0.264
C4 C3 #14 C5 #16 H11 1 1 1 5 0 25.882 0.647 0.639 -0.630 0.264
C5 C3 #14 N1 #5 H12 1 1 34 36 0 -50.974 0.010 0.000 0.000 0.187
C5 C3 #14 C4 #15 H8 1 1 1 5 0 -33.680 0.498 0.639 -0.630 0.264
C5 C3 #14 C4 #15 H9 1 1 1 5 0 -150.411 0.017 0.639 -0.630 0.264
H1 C1 #12 N1 #5 H12 5 1 34 36 0 58.753 0.000 0.000 0.000 0.259
H2 C1 #12 N1 #5 H12 5 1 34 36 0 177.871 0.001 0.000 0.000 0.259
H3 C1 #12 N1 #5 H12 5 1 34 36 0 -59.226 0.000 0.000 0.000 0.259
H4 C2 #13 N1 #5 H12 5 1 34 36 0 -167.903 0.025 0.000 0.000 0.259
H5 C2 #13 N1 #5 H12 5 1 34 36 0 -48.104 0.024 0.000 0.000 0.259
H6 C2 #13 N1 #5 H12 5 1 34 36 0 71.336 0.022 0.000 0.000 0.259
H7 C3 #14 N1 #5 H12 5 1 34 36 0 66.301 0.007 0.000 0.000 0.259
H7 C3 #14 C4 #15 H8 5 1 1 5 0 -152.525 -0.143 0.284 -1.386 0.314
H7 C3 #14 C4 #15 H9 5 1 1 5 0 90.744 -1.082 0.284 -1.386 0.314
H7 C3 #14 C5 #16 H10 5 1 1 5 0 33.126 -0.022 0.284 -1.386 0.314
H7 C3 #14 C5 #16 H11 5 1 1 5 0 147.254 -0.203 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.6117
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-179.830 20.838 56.549 -35.710 -204.280 3.612
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S4 #4 S3 #3 5.323 -0.126 0.020 -0.146 7.485 4.369 0.268
N1 #5 S1 #1 3.402 0.130 0.856 -0.726 -144.650 3.945 0.138
N1 #5 S2 #2 4.513 -0.091 0.024 -0.114 -109.430 3.945 0.138
N1 #5 S3 #3 3.191 1.503 2.958 -1.456 25.647 4.162 0.130
N1 #5 S4 #4 4.075 -0.128 0.170 -0.299 20.149 4.162 0.130
O1 #6 N1 #5 2.558 3.501 5.251 -1.750 99.716 3.767 0.072
O2 #7 N1 #5 3.768 -0.072 0.072 -0.144 68.119 3.767 0.072
O4 #9 N1 #5 3.684 -0.071 0.096 -0.167 69.657 3.767 0.072
C1 #12 S1 #1 4.220 -0.119 0.061 -0.180 61.332 3.968 0.135
C1 #12 S2 #2 4.115 -0.128 0.084 -0.212 62.882 3.968 0.135
C1 #12 S3 #3 4.554 -0.104 0.042 -0.146 -12.625 4.180 0.128
C1 #12 S4 #4 4.419 -0.116 0.062 -0.178 -13.007 4.180 0.128
C1 #12 O1 #6 3.122 0.242 0.733 -0.491 -43.005 3.795 0.069
C1 #12 O4 #9 3.011 0.471 1.091 -0.620 -44.564 3.795 0.069
C1 #12 O5 #10 4.375 -0.043 0.011 -0.054 -30.829 3.795 0.069
C2 #13 S1 #1 4.308 -0.111 0.046 -0.157 60.099 3.968 0.135
C2 #13 S3 #3 3.574 0.166 0.876 -0.710 -16.039 4.180 0.128
C2 #13 S4 #4 4.820 -0.081 0.020 -0.100 -11.935 4.180 0.128
C2 #13 O1 #6 3.435 -0.025 0.240 -0.264 -39.144 3.795 0.069
C3 #14 S1 #1 3.462 0.072 0.726 -0.655 55.935 3.968 0.135
C3 #14 S2 #2 3.755 -0.116 0.270 -0.386 51.618 3.968 0.135
C3 #14 O1 #6 3.229 0.104 0.499 -0.395 -41.599 3.795 0.069
C3 #14 O2 #7 3.320 0.030 0.360 -0.329 -40.472 3.795 0.069
C3 #14 O4 #9 3.206 0.129 0.543 -0.414 -41.899 3.795 0.069
C3 #14 O5 #10 4.326 -0.046 0.012 -0.058 -31.170 3.795 0.069
C4 #15 S3 #3 4.178 -0.128 0.129 -0.257 -4.714 4.180 0.128
C4 #15 O4 #9 3.016 0.458 1.071 -0.613 -15.257 3.795 0.069
C4 #15 O5 #10 3.200 0.135 0.554 -0.419 -14.395 3.795 0.069
C4 #15 O6 #11 4.182 -0.053 0.019 -0.073 -11.053 3.795 0.069
C4 #15 C1 #12 3.182 0.337 0.878 -0.541 8.915 3.938 0.068
C4 #15 C2 #13 3.033 0.733 1.470 -0.737 9.347 3.938 0.068
C5 #16 S4 #4 3.517 0.265 1.053 -0.787 -5.588 4.180 0.128
C5 #16 O1 #6 3.393 -0.009 0.278 -0.286 -13.585 3.795 0.069
C5 #16 O2 #7 2.986 0.539 1.193 -0.653 -15.408 3.795 0.069
C5 #16 O3 #8 4.216 -0.052 0.018 -0.069 -10.967 3.795 0.069
C5 #16 C1 #12 3.898 -0.068 0.077 -0.145 7.299 3.938 0.068
C5 #16 C2 #13 3.245 0.229 0.706 -0.477 8.744 3.938 0.068
H1 #17 O1 #6 3.143 -0.026 0.082 -0.108 0.000 3.368 0.034
H1 #17 C2 #13 2.675 0.492 0.876 -0.384 0.000 3.599 0.028
H1 #17 C3 #14 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028
H2 #18 S2 #2 3.498 -0.051 0.091 -0.141 0.000 3.643 0.054
H2 #18 S4 #4 4.076 -0.042 0.028 -0.070 0.000 3.929 0.044
H2 #18 O4 #9 2.617 0.327 0.681 -0.354 0.000 3.368 0.034
H2 #18 O5 #10 3.477 -0.033 0.023 -0.056 0.000 3.368 0.034
H2 #18 C2 #13 2.774 0.300 0.603 -0.304 0.000 3.599 0.028
H2 #18 C3 #14 2.843 0.205 0.464 -0.259 0.000 3.599 0.028
H2 #18 C4 #15 2.934 0.118 0.330 -0.212 0.000 3.599 0.028
H3 #19 S1 #1 3.959 -0.044 0.018 -0.063 0.000 3.643 0.054
H3 #19 S2 #2 3.950 -0.045 0.019 -0.064 0.000 3.643 0.054
H3 #19 S4 #4 4.402 -0.032 0.010 -0.042 0.000 3.929 0.044
H3 #19 O1 #6 3.010 -0.004 0.139 -0.143 0.000 3.368 0.034
H3 #19 O4 #9 2.620 0.322 0.673 -0.351 0.000 3.368 0.034
H3 #19 C2 #13 3.418 -0.025 0.054 -0.079 0.000 3.599 0.028
H3 #19 C3 #14 2.680 0.480 0.859 -0.379 0.000 3.599 0.028
H3 #19 C4 #15 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028
H4 #20 C1 #12 2.722 0.392 0.735 -0.343 0.000 3.599 0.028
H4 #20 C3 #14 2.946 0.109 0.315 -0.206 0.000 3.599 0.028
H4 #20 C4 #15 2.826 0.227 0.496 -0.269 0.000 3.599 0.028
H4 #20 C5 #16 3.818 -0.025 0.013 -0.038 0.000 3.599 0.028
H4 #20 H1 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022
H4 #20 H2 #18 2.550 0.024 0.140 -0.116 0.000 2.970 0.022
H5 #21 S3 #3 4.041 -0.043 0.031 -0.074 0.000 3.929 0.044
H5 #21 O1 #6 3.383 -0.034 0.033 -0.067 0.000 3.368 0.034
H5 #21 C1 #12 2.728 0.380 0.718 -0.338 0.000 3.599 0.028
H5 #21 C3 #14 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H5 #21 H1 #17 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H5 #21 H2 #18 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H6 #22 S3 #3 2.986 0.579 1.106 -0.526 0.000 3.929 0.044
H6 #22 O1 #6 3.645 -0.029 0.012 -0.041 0.000 3.368 0.034
H6 #22 C1 #12 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H6 #22 C3 #14 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H6 #22 C4 #15 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028
H6 #22 C5 #16 2.854 0.194 0.447 -0.253 0.000 3.599 0.028
H7 #23 S1 #1 3.334 -0.029 0.165 -0.193 0.000 3.643 0.054
H7 #23 S2 #2 3.438 -0.046 0.113 -0.158 0.000 3.643 0.054
H7 #23 S3 #3 3.418 0.028 0.248 -0.220 0.000 3.929 0.044
H7 #23 S4 #4 2.827 1.157 1.905 -0.748 0.000 3.929 0.044
H7 #23 O1 #6 3.185 -0.030 0.070 -0.099 0.000 3.368 0.034
H7 #23 O2 #7 2.816 0.084 0.304 -0.221 0.000 3.368 0.034
H7 #23 O4 #9 2.646 0.275 0.605 -0.329 0.000 3.368 0.034
H7 #23 C1 #12 2.550 0.868 1.388 -0.520 0.000 3.599 0.028
H7 #23 C2 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H7 #23 H2 #18 2.963 -0.022 0.022 -0.044 0.000 2.970 0.022
H7 #23 H3 #19 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H8 #24 S2 #2 3.859 -0.049 0.026 -0.074 0.000 3.643 0.054
H8 #24 S3 #3 4.147 -0.040 0.022 -0.062 0.000 3.929 0.044
H8 #24 N1 #5 3.047 0.038 0.203 -0.165 0.000 3.563 0.030
H8 #24 C2 #13 3.099 0.028 0.177 -0.149 0.000 3.599 0.028
H8 #24 C5 #16 2.598 0.703 1.165 -0.462 0.000 3.599 0.028
H8 #24 H4 #20 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H8 #24 H6 #22 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022
H8 #24 H7 #23 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H9 #25 S2 #2 2.775 0.684 1.316 -0.632 0.000 3.643 0.054
H9 #25 N1 #5 2.564 0.771 1.269 -0.499 0.000 3.563 0.030
H9 #25 O4 #9 2.810 0.088 0.312 -0.224 0.000 3.368 0.034
H9 #25 O5 #10 2.597 0.365 0.737 -0.371 0.000 3.368 0.034
H9 #25 C1 #12 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H9 #25 C2 #13 2.876 0.171 0.411 -0.241 0.000 3.599 0.028
H9 #25 C5 #16 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H9 #25 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H9 #25 H4 #20 2.350 0.154 0.351 -0.197 0.000 2.970 0.022
H9 #25 H7 #23 2.769 -0.016 0.052 -0.068 0.000 2.970 0.022
H10 #26 S1 #1 3.279 -0.014 0.202 -0.215 0.000 3.643 0.054
H10 #26 S4 #4 3.392 0.040 0.272 -0.232 0.000 3.929 0.044
H10 #26 N1 #5 3.458 -0.029 0.043 -0.072 0.000 3.563 0.030
H10 #26 O2 #7 2.762 0.128 0.378 -0.250 0.000 3.368 0.034
H10 #26 C4 #15 2.997 0.075 0.260 -0.185 0.000 3.599 0.028
H10 #26 H7 #23 2.316 0.194 0.410 -0.216 0.000 2.970 0.022
H11 #27 S1 #1 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054
H11 #27 S4 #4 3.564 -0.017 0.151 -0.168 0.000 3.929 0.044
H11 #27 N1 #5 3.148 0.005 0.138 -0.133 0.000 3.563 0.030
H11 #27 C2 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H11 #27 C4 #15 2.537 0.918 1.455 -0.537 0.000 3.599 0.028
H11 #27 H6 #22 2.733 -0.013 0.061 -0.074 0.000 2.970 0.022
H11 #27 H7 #23 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H11 #27 H8 #24 2.129 0.586 0.958 -0.371 0.000 2.970 0.022
H12 #28 S1 #1 2.502 0.896 1.686 -0.790 91.819 3.305 0.065
H12 #28 S3 #3 2.708 -0.029 0.044 -0.073 -18.853 2.793 0.030
H12 #28 O1 #6 1.522 2.403 3.294 -0.891 -77.649 2.494 0.019
H12 #28 C4 #15 3.397 -0.031 0.021 -0.052 7.479 3.276 0.033
H12 #28 C5 #16 2.687 0.123 0.363 -0.240 9.418 3.276 0.033
H12 #28 H1 #17 2.268 0.095 0.259 -0.163 0.000 2.792 0.021
H12 #28 H2 #18 2.912 -0.020 0.012 -0.032 0.000 2.792 0.021
H12 #28 H3 #19 2.288 0.080 0.235 -0.154 0.000 2.792 0.021
H12 #28 H4 #20 2.950 -0.019 0.010 -0.029 0.000 2.792 0.021
H12 #28 H5 #21 2.285 0.082 0.238 -0.155 0.000 2.792 0.021
H12 #28 H6 #22 2.456 0.006 0.103 -0.097 0.000 2.792 0.021
H12 #28 H7 #23 2.377 0.031 0.152 -0.120 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOSNOO
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S2 #2 18 C3 #3 20 H31 #4 5
H32 #5 5 C4 #6 20 H41 #7 5 H42 #8 5
C5 #9 3 O6 #10 7 N7 #11 10 H71 #12 28
H72 #13 28 O8 #14 32 O9 #15 32
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S2 #2 SO2N C3 #3 CR4R H31 #4 HC
H32 #5 HC C4 #6 CR4R H41 #7 HC H42 #8 HC
C5 #9 CONN O6 #10 O=CN N7 #11 NC=O H71 #12 HNCO
H72 #13 HNCO O8 #14 O2S O9 #15 O2S
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.681 S2 #2 1.339 C3 #3 0.099 H31 #4 0.000
H32 #5 0.000 C4 #6 0.307 H41 #7 0.000 H42 #8 0.000
C5 #9 0.866 O6 #10 -0.570 N7 #11 -0.800 H71 #12 0.370
H72 #13 0.370 O8 #14 -0.650 O9 #15 -0.650
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H31 #4 0.000
H32 #5 0.000 C4 #6 0.000 H41 #7 0.000 H42 #8 0.000
C5 #9 0.000 O6 #10 0.000 N7 #11 0.000 H71 #12 0.000
H72 #13 0.000 O8 #14 0.000 O9 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -156.15561
Bond Stretching 0.89188
Angle Bending 4.54671
Out-of-Plane Bending -1.18606
Stretch-Bend -0.36853
Bond Torsion
Rotatable Bonds 7.81341
Ring Bonds 4.97123
Total Torsion 12.78464
Nonbonded
vdW Repulsion 12.73969
vdW Attraction -9.06194
Net vdW 3.67775
Electrostatic -176.50200
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S2 #2 43 18 0 1.673 1.710 -0.037 0.342 3.301
N1 #1 C4 #6 43 20 0 1.486 1.487 -0.001 0.000 3.737
N1 #1 C5 #9 43 3 0 1.391 1.420 -0.029 0.320 4.928
S2 #2 C3 #3 18 20 0 1.777 1.780 -0.003 0.002 3.172
S2 #2 O8 #14 18 32 0 1.443 1.450 -0.007 0.038 10.748
S2 #2 O9 #15 18 32 0 1.443 1.450 -0.007 0.041 10.748
C3 #3 H31 #4 20 5 0 1.092 1.093 -0.001 0.000 4.852
C3 #3 H32 #5 20 5 0 1.094 1.093 0.001 0.000 4.852
C3 #3 C4 #6 20 20 0 1.540 1.526 0.014 0.052 3.663
C4 #6 H41 #7 20 5 0 1.097 1.093 0.004 0.005 4.852
C4 #6 H42 #8 20 5 0 1.094 1.093 0.001 0.000 4.852
C5 #9 O6 #10 3 7 0 1.220 1.222 -0.002 0.004 12.950
C5 #9 N7 #11 3 10 0 1.358 1.369 -0.011 0.054 5.829
N7 #11 H71 #12 10 28 0 1.008 1.015 -0.007 0.027 6.663
N7 #11 H72 #13 10 28 0 1.011 1.015 -0.004 0.006 6.663
TOTAL BOND STRAIN ENERGY = 0.8919
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 N1 #1 C4 18 43 20 4 93.050 92.867 0.183 0.001 1.451
S2 N1 #1 C5 18 43 3 0 123.622 121.488 2.134 0.099 1.011
C4 N1 #1 C5 20 43 3 0 120.654 113.913 6.741 1.000 1.053
N1 S2 #2 C3 43 18 20 4 78.079 80.297 -2.218 0.201 1.831
N1 S2 #2 O8 43 18 32 0 112.082 108.548 3.534 0.419 1.569
N1 S2 #2 O9 43 18 32 0 110.819 108.548 2.271 0.175 1.569
C3 S2 #2 O8 20 18 32 0 110.069 109.292 0.777 0.018 1.383
C3 S2 #2 O9 20 18 32 0 111.010 109.292 1.718 0.088 1.383
O8 S2 #2 O9 32 18 32 0 125.045 120.924 4.121 0.567 1.569
S2 C3 #3 H31 18 20 5 0 114.098 111.570 2.528 0.083 0.605
S2 C3 #3 H32 18 20 5 0 112.531 111.570 0.961 0.012 0.605
S2 C3 #3 C4 18 20 20 4 87.328 90.185 -2.857 0.247 1.355
H31 C3 #3 H32 5 20 5 0 110.397 109.107 1.290 0.016 0.439
H31 C3 #3 C4 5 20 20 0 115.664 113.940 1.724 0.036 0.564
H32 C3 #3 C4 5 20 20 0 115.168 113.940 1.228 0.018 0.564
N1 C4 #6 C3 43 20 20 4 91.844 92.879 -1.035 0.031 1.290
N1 C4 #6 H41 43 20 5 0 113.045 111.686 1.359 0.026 0.655
N1 C4 #6 H42 43 20 5 0 113.469 111.686 1.783 0.045 0.655
C3 C4 #6 H41 20 20 5 0 114.100 113.940 0.160 0.000 0.564
C3 C4 #6 H42 20 20 5 0 114.626 113.940 0.686 0.006 0.564
H41 C4 #6 H42 5 20 5 0 109.036 109.107 -0.071 0.000 0.439
N1 C5 #9 O6 43 3 7 0 124.730 124.549 0.181 0.001 1.163
N1 C5 #9 N7 43 3 10 0 114.257 115.929 -1.672 0.071 1.144
O6 C5 #9 N7 7 3 10 0 120.911 127.152 -6.241 0.808 0.907
C5 N7 #11 H71 3 10 28 0 117.930 120.277 -2.347 0.071 0.575
C5 N7 #11 H72 3 10 28 0 114.263 120.277 -6.014 0.475 0.575
H71 N7 #11 H72 28 10 28 0 117.460 115.630 1.830 0.032 0.435
TOTAL ANGLE STRAIN ENERGY = 4.5467
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 N1 #1 C4 18 43 20 4 93.050 0.183 -0.037 -0.008 0.500
C4 N1 #1 S2 20 43 18 4 93.050 0.183 -0.001 0.000 0.300
S2 N1 #1 C5 18 43 3 0 123.622 2.134 -0.037 -0.098 0.500
C5 N1 #1 S2 3 43 18 0 123.622 2.134 -0.029 -0.047 0.300
C4 N1 #1 C5 20 43 3 0 120.654 6.741 -0.001 -0.003 0.300
C5 N1 #1 C4 3 43 20 0 120.654 6.741 -0.029 -0.148 0.300
N1 S2 #2 C3 43 18 20 4 78.079 -2.218 -0.037 0.061 0.300
C3 S2 #2 N1 20 18 43 4 78.079 -2.218 -0.003 0.005 0.300
N1 S2 #2 O8 43 18 32 0 112.082 3.534 -0.037 -0.091 0.281
O8 S2 #2 N1 32 18 43 0 112.082 3.534 -0.007 -0.024 0.384
N1 S2 #2 O9 43 18 32 0 110.819 2.271 -0.037 -0.059 0.281
O9 S2 #2 N1 32 18 43 0 110.819 2.271 -0.007 -0.016 0.384
C3 S2 #2 O8 20 18 32 0 110.069 0.777 -0.003 -0.002 0.300
O8 S2 #2 C3 32 18 20 0 110.069 0.777 -0.007 -0.004 0.300
C3 S2 #2 O9 20 18 32 0 111.010 1.718 -0.003 -0.004 0.300
O9 S2 #2 C3 32 18 20 0 111.010 1.718 -0.007 -0.009 0.300
O8 S2 #2 O9 32 18 32 0 125.045 4.121 -0.007 -0.029 0.404
O9 S2 #2 O8 32 18 32 0 125.045 4.121 -0.007 -0.030 0.404
S2 C3 #3 H31 18 20 5 0 114.098 2.528 -0.003 -0.007 0.350
H31 C3 #3 S2 5 20 18 0 114.098 2.528 -0.001 0.000 0.050
S2 C3 #3 H32 18 20 5 0 112.531 0.961 -0.003 -0.003 0.350
H32 C3 #3 S2 5 20 18 0 112.531 0.961 0.001 0.000 0.050
S2 C3 #3 C4 18 20 20 4 87.328 -2.857 -0.003 0.012 0.500
C4 C3 #3 S2 20 20 18 4 87.328 -2.857 0.014 -0.031 0.300
H31 C3 #3 H32 5 20 5 0 110.397 1.290 -0.001 -0.001 0.182
H32 C3 #3 H31 5 20 5 0 110.397 1.290 0.001 0.001 0.182
H31 C3 #3 C4 5 20 20 0 115.664 1.724 -0.001 0.000 0.101
C4 C3 #3 H31 20 20 5 0 115.664 1.724 0.014 0.005 0.079
H32 C3 #3 C4 5 20 20 0 115.168 1.228 0.001 0.000 0.101
C4 C3 #3 H32 20 20 5 0 115.168 1.228 0.014 0.003 0.079
N1 C4 #6 C3 43 20 20 4 91.844 -1.035 -0.001 0.001 0.300
C3 C4 #6 N1 20 20 43 4 91.844 -1.035 0.014 -0.011 0.300
N1 C4 #6 H41 43 20 5 0 113.045 1.359 -0.001 -0.001 0.300
H41 C4 #6 N1 5 20 43 0 113.045 1.359 0.004 0.001 0.100
N1 C4 #6 H42 43 20 5 0 113.469 1.783 -0.001 -0.001 0.300
H42 C4 #6 N1 5 20 43 0 113.469 1.783 0.001 0.000 0.100
C3 C4 #6 H41 20 20 5 0 114.100 0.160 0.014 0.000 0.079
H41 C4 #6 C3 5 20 20 0 114.100 0.160 0.004 0.000 0.101
C3 C4 #6 H42 20 20 5 0 114.626 0.686 0.014 0.002 0.079
H42 C4 #6 C3 5 20 20 0 114.626 0.686 0.001 0.000 0.101
H41 C4 #6 H42 5 20 5 0 109.036 -0.071 0.004 0.000 0.182
H42 C4 #6 H41 5 20 5 0 109.036 -0.071 0.001 0.000 0.182
N1 C5 #9 O6 43 3 7 0 124.730 0.181 -0.029 -0.004 0.300
O6 C5 #9 N1 7 3 43 0 124.730 0.181 -0.002 0.000 0.300
N1 C5 #9 N7 43 3 10 0 114.257 -1.672 -0.029 0.037 0.300
N7 C5 #9 N1 10 3 43 0 114.257 -1.672 -0.011 0.014 0.300
O6 C5 #9 N7 7 3 10 0 120.911 -6.241 -0.002 0.024 0.771
N7 C5 #9 O6 10 3 7 0 120.911 -6.241 -0.011 0.062 0.353
C5 N7 #11 H71 3 10 28 0 117.930 -2.347 -0.011 0.009 0.137
H71 N7 #11 C5 28 10 3 0 117.930 -2.347 -0.007 0.003 0.066
C5 N7 #11 H72 3 10 28 0 114.263 -6.014 -0.011 0.023 0.137
H72 N7 #11 C5 28 10 3 0 114.263 -6.014 -0.004 0.004 0.066
H71 N7 #11 H72 28 10 28 0 117.460 1.830 -0.007 -0.003 0.081
H72 N7 #11 H71 28 10 28 0 117.460 1.830 -0.004 -0.001 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3685
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C4 C5 #9 18 43 20 3 -39.332 0.000 0.000
S2 N1 C5 C4 #6 18 43 3 20 49.470 0.000 0.000
C4 N1 C5 S2 #2 20 43 3 18 -47.368 0.000 0.000
N1 C5 O6 N7 #11 43 3 7 10 -3.347 0.028 0.113
N1 C5 N7 O6 #10 43 3 10 7 3.017 0.023 0.113
O6 C5 N7 N1 #1 7 3 10 43 -3.206 0.025 0.113
C5 N7 H71 H72 #13 3 10 28 28 32.194 -0.432 -0.019
C5 N7 H72 H71 #12 3 10 28 28 -31.087 -0.403 -0.019
H71 N7 H72 C5 #9 28 10 28 3 32.039 -0.428 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1861
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S2 #2 C3 #3 H31 43 18 20 5 0 -138.542 0.088 0.000 0.000 0.112
N1 S2 #2 C3 #3 H32 43 18 20 5 0 94.668 0.070 0.000 0.000 0.112
N1 S2 #2 C3 #3 C4 43 18 20 20 4 -21.535 0.080 0.000 0.000 0.112
N1 C4 #6 C3 #3 S2 43 20 20 18 4 23.864 0.000 0.000 0.000 0.000
N1 C4 #6 C3 #3 H31 43 20 20 5 0 139.399 0.153 0.000 0.000 0.200
N1 C4 #6 C3 #3 H32 43 20 20 5 0 -89.833 0.099 0.000 0.000 0.200
N1 C5 #9 N7 #11 H71 43 3 10 28 0 -22.380 0.870 0.000 6.000 0.000
N1 C5 #9 N7 #11 H72 43 3 10 28 0 -166.619 0.321 0.000 6.000 0.000
S2 N1 #1 C4 #6 C3 18 43 20 20 4 -25.449 0.184 0.000 0.000 0.297
S2 N1 #1 C4 #6 H41 18 43 20 5 0 91.788 0.162 0.000 0.000 0.297
S2 N1 #1 C4 #6 H42 18 43 20 5 0 -143.385 0.199 0.000 0.000 0.297
S2 N1 #1 C5 #9 O6 18 43 3 7 0 15.215 -0.624 -0.880 5.091 -0.129
S2 N1 #1 C5 #9 N7 18 43 3 10 0 -168.456 0.180 0.000 4.500 0.000
S2 C3 #3 C4 #6 H41 18 20 20 5 0 -92.460 0.113 0.000 0.000 0.200
S2 C3 #3 C4 #6 H42 18 20 20 5 0 140.806 0.146 0.000 0.000 0.200
C3 S2 #2 N1 #1 C4 20 18 43 20 4 22.366 0.098 0.000 0.000 0.141
C3 S2 #2 N1 #1 C5 20 18 43 3 0 152.801 0.149 0.000 0.000 0.350
C3 C4 #6 N1 #1 C5 20 20 43 3 0 -157.993 0.088 0.000 0.000 0.297
H31 C3 #3 S2 #2 O8 5 20 18 32 0 -29.156 0.058 0.000 0.000 0.112
H31 C3 #3 S2 #2 O9 5 20 18 32 0 113.517 0.109 0.000 0.000 0.112
H31 C3 #3 C4 #6 H41 5 20 20 5 0 23.074 0.287 0.000 0.000 0.424
H31 C3 #3 C4 #6 H42 5 20 20 5 0 -103.659 0.351 0.000 0.000 0.424
H32 C3 #3 S2 #2 O8 5 20 18 32 0 -155.946 0.039 0.000 0.000 0.112
H32 C3 #3 S2 #2 O9 5 20 18 32 0 -13.273 0.099 0.000 0.000 0.112
H32 C3 #3 C4 #6 H41 5 20 20 5 0 153.843 0.170 0.000 0.000 0.424
H32 C3 #3 C4 #6 H42 5 20 20 5 0 27.109 0.244 0.000 0.000 0.424
C4 N1 #1 S2 #2 O8 20 43 18 32 0 -84.662 0.127 0.000 0.000 0.350
C4 N1 #1 S2 #2 O9 20 43 18 32 0 130.531 0.324 0.000 0.000 0.350
C4 N1 #1 C5 #9 O6 20 43 3 7 0 133.144 2.396 0.000 4.500 0.000
C4 N1 #1 C5 #9 N7 20 43 3 10 0 -50.527 2.681 0.000 4.500 0.000
C4 C3 #3 S2 #2 O8 20 20 18 32 0 87.850 0.050 0.000 0.000 0.112
C4 C3 #3 S2 #2 O9 20 20 18 32 0 -129.477 0.105 0.000 0.000 0.112
H41 C4 #6 N1 #1 C5 5 20 43 3 0 -40.755 0.069 0.000 0.000 0.297
H42 C4 #6 N1 #1 C5 5 20 43 3 0 84.072 0.103 0.000 0.000 0.297
C5 N1 #1 S2 #2 O8 3 43 18 32 0 45.773 0.685 0.653 0.254 0.000
C5 N1 #1 S2 #2 O9 3 43 18 32 0 -99.034 0.523 0.653 0.254 0.000
O6 C5 #9 N7 #11 H71 7 3 10 28 0 154.103 0.842 1.435 4.975 -0.454
O6 C5 #9 N7 #11 H72 7 3 10 28 0 9.865 1.146 1.435 4.975 -0.454
TOTAL TORSION STRAIN ENERGY = 12.7846
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-165.011 3.678 12.740 -9.062 -176.502 7.813
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H31 #4 N1 #1 3.106 0.017 0.162 -0.145 0.000 3.563 0.030
H32 #5 N1 #1 2.719 0.366 0.708 -0.342 0.000 3.563 0.030
H41 #7 S2 #2 2.817 0.553 1.127 -0.574 0.000 3.643 0.054
H41 #7 H31 #4 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H41 #7 H32 #5 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H42 #8 S2 #2 3.246 -0.002 0.228 -0.230 0.000 3.643 0.054
H42 #8 H31 #4 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022
H42 #8 H32 #5 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
C5 #9 C3 #3 3.501 0.010 0.313 -0.303 6.015 3.961 0.068
C5 #9 H41 #7 2.740 0.396 0.737 -0.341 0.000 3.633 0.027
C5 #9 H42 #8 3.019 0.078 0.261 -0.183 0.000 3.633 0.027
O6 #10 S2 #2 3.054 0.664 1.711 -1.048 -61.243 3.784 0.130
O6 #10 C3 #3 4.295 -0.043 0.011 -0.054 -4.313 3.747 0.067
O6 #10 C4 #6 3.533 -0.056 0.140 -0.195 -12.164 3.747 0.067
N7 #11 S2 #2 3.889 -0.138 0.166 -0.304 -67.736 3.945 0.138
N7 #11 C3 #3 4.250 -0.057 0.024 -0.081 -6.116 3.914 0.070
N7 #11 C4 #6 2.912 1.208 2.156 -0.947 -20.651 3.914 0.070
N7 #11 H41 #7 3.052 0.036 0.199 -0.163 0.000 3.563 0.030
N7 #11 H42 #8 2.985 0.069 0.257 -0.188 0.000 3.563 0.030
H71 #12 N1 #1 2.465 -0.015 0.034 -0.049 -24.959 2.602 0.017
H71 #12 C4 #6 2.794 0.047 0.233 -0.186 13.265 3.276 0.033
H71 #12 H42 #8 2.506 -0.004 0.081 -0.086 0.000 2.792 0.021
H72 #13 O6 #10 2.409 -0.019 0.023 -0.042 -21.358 2.443 0.019
O8 #14 H31 #4 2.803 0.093 0.321 -0.227 0.000 3.368 0.034
O8 #14 H32 #5 3.550 -0.031 0.017 -0.049 0.000 3.368 0.034
O8 #14 C4 #6 2.981 0.553 1.213 -0.660 -16.395 3.795 0.069
O8 #14 H41 #7 2.969 0.008 0.164 -0.157 0.000 3.368 0.034
O8 #14 C5 #9 3.144 0.241 0.727 -0.486 -43.906 3.823 0.068
O8 #14 O6 #10 3.141 0.015 0.357 -0.342 38.553 3.559 0.076
O8 #14 N7 #11 4.363 -0.044 0.011 -0.055 39.128 3.767 0.072
O9 #15 H31 #4 3.374 -0.034 0.034 -0.068 0.000 3.368 0.034
O9 #15 H32 #5 2.747 0.143 0.402 -0.259 0.000 3.368 0.034
O9 #15 C4 #6 3.429 -0.023 0.245 -0.268 -14.287 3.795 0.069
O9 #15 C5 #9 3.520 -0.042 0.192 -0.234 -39.283 3.823 0.068
O9 #15 O6 #10 3.707 -0.071 0.045 -0.116 32.746 3.559 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOTNIJ
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 C1 #3 3 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5
H3 #9 5 H4 #10 5 H5 #11 5 C1C #12 3
C3C #13 37 C4C #14 37 S1C #15 16 H1C #16 5
H3C #17 5 H4C #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S C1 #3 C=SN C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC
H3 #9 HC H4 #10 HC H5 #11 HC C1C #12 C=SN
C3C #13 CB C4C #14 CB S1C #15 S=C H1C #16 HC
H3C #17 HC H4C #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.237 C1 #3 0.380 C2 #4 0.117
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 H1 #8 0.060
H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 C1C #12 0.380
C3C #13 -0.150 C4C #14 -0.150 S1C #15 -0.380 H1C #16 0.060
H3C #17 0.150 H4C #18 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 C1C #12 0.000
C3C #13 0.000 C4C #14 0.000 S1C #15 0.000 H1C #16 0.000
H3C #17 0.000 H4C #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 40.54214
Bond Stretching 2.78604
Angle Bending 3.89547
Out-of-Plane Bending 0.06991
Stretch-Bend 0.93356
Bond Torsion
Rotatable Bonds 16.06512
Ring Bonds 0.03407
Total Torsion 16.09919
Nonbonded
vdW Repulsion 52.47972
vdW Attraction -25.02086
Net vdW 27.45887
Electrostatic -10.70089
RMS gradient = 1.45E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 16 3 0 1.675 1.665 0.010 0.035 4.735
N1 #2 C1 #3 10 3 0 1.401 1.369 0.032 0.405 5.829
N1 #2 C2 #4 10 37 0 1.435 1.395 0.040 0.575 5.482
N1 #2 C1C #12 10 3 0 1.401 1.369 0.032 0.406 5.829
C1 #3 H1 #8 3 5 0 1.104 1.101 0.003 0.003 4.650
C2 #4 C3 #5 37 37 0 1.403 1.374 0.029 0.308 5.573
C2 #4 C3C #13 37 37 0 1.403 1.374 0.029 0.308 5.573
C3 #5 C4 #6 37 37 0 1.397 1.374 0.023 0.208 5.573
C3 #5 H3 #9 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.393 1.374 0.019 0.137 5.573
C4 #6 H4 #10 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #7 H5 #11 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #7 C4C #14 37 37 0 1.393 1.374 0.019 0.137 5.573
C1C #12 S1C #15 3 16 0 1.675 1.665 0.010 0.035 4.735
C1C #12 H1C #16 3 5 0 1.104 1.101 0.003 0.003 4.650
C3C #13 C4C #14 37 37 0 1.397 1.374 0.023 0.208 5.573
C3C #13 H3C #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C4C #14 H4C #18 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 2.7860
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C2 3 10 37 0 121.174 118.596 2.578 0.146 1.023
C1 N1 #2 C1C 3 10 3 0 117.649 120.274 -2.625 0.109 0.709
C2 N1 #2 C1C 37 10 3 0 121.177 118.596 2.581 0.147 1.023
S1 C1 #3 N1 16 3 10 0 130.162 123.150 7.012 1.030 1.005
S1 C1 #3 H1 16 3 5 0 118.154 124.405 -6.251 0.467 0.522
N1 C1 #3 H1 10 3 5 0 111.644 111.761 -0.117 0.000 0.874
N1 C2 #4 C3 10 37 37 0 120.648 117.918 2.730 0.164 1.025
N1 C2 #4 C3C 10 37 37 0 120.648 117.918 2.730 0.164 1.025
C3 C2 #4 C3C 37 37 37 0 118.704 119.977 -1.273 0.024 0.669
C2 C3 #5 C4 37 37 37 0 120.607 119.977 0.630 0.006 0.669
C2 C3 #5 H3 37 37 5 0 120.886 120.571 0.315 0.001 0.563
C4 C3 #5 H3 37 37 5 0 118.491 120.571 -2.080 0.054 0.563
C3 C4 #6 C5 37 37 37 0 120.092 119.977 0.115 0.000 0.669
C3 C4 #6 H4 37 37 5 0 119.912 120.571 -0.659 0.005 0.563
C5 C4 #6 H4 37 37 5 0 119.996 120.571 -0.575 0.004 0.563
C4 C5 #7 H5 37 37 5 0 120.050 120.571 -0.521 0.003 0.563
C4 C5 #7 C4C 37 37 37 0 119.900 119.977 -0.077 0.000 0.669
H5 C5 #7 C4C 5 37 37 0 120.049 120.571 -0.522 0.003 0.563
N1 C1C #12 S1C 10 3 16 0 130.157 123.150 7.007 1.029 1.005
N1 C1C #12 H1C 10 3 5 0 111.646 111.761 -0.115 0.000 0.874
S1C C1C #12 H1C 16 3 5 0 118.158 124.405 -6.247 0.466 0.522
C2 C3C #13 C4C 37 37 37 0 120.607 119.977 0.630 0.006 0.669
C2 C3C #13 H3C 37 37 5 0 120.885 120.571 0.314 0.001 0.563
C4C C3C #13 H3C 37 37 5 0 118.492 120.571 -2.079 0.054 0.563
C5 C4C #14 C3C 37 37 37 0 120.091 119.977 0.114 0.000 0.669
C5 C4C #14 H4C 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C3C C4C #14 H4C 37 37 5 0 119.912 120.571 -0.659 0.005 0.563
TOTAL ANGLE STRAIN ENERGY = 3.8955
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C2 3 10 37 0 121.174 2.578 0.032 0.062 0.300
C2 N1 #2 C1 37 10 3 0 121.174 2.578 0.040 0.077 0.300
C1 N1 #2 C1C 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219
C1C N1 #2 C1 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219
C2 N1 #2 C1C 37 10 3 0 121.177 2.581 0.040 0.077 0.300
C1C N1 #2 C2 3 10 37 0 121.177 2.581 0.032 0.062 0.300
S1 C1 #3 N1 16 3 10 0 130.162 7.012 0.010 0.090 0.500
N1 C1 #3 S1 10 3 16 0 130.162 7.012 0.032 0.170 0.300
S1 C1 #3 H1 16 3 5 0 118.154 -6.251 0.010 -0.056 0.350
H1 C1 #3 S1 5 3 16 0 118.154 -6.251 0.003 -0.002 0.050
N1 C1 #3 H1 10 3 5 0 111.644 -0.117 0.032 -0.006 0.619
H1 C1 #3 N1 5 3 10 0 111.644 -0.117 0.003 0.000 0.169
N1 C2 #4 C3 10 37 37 0 120.648 2.730 0.040 0.082 0.300
C3 C2 #4 N1 37 37 10 0 120.648 2.730 0.029 0.059 0.300
N1 C2 #4 C3C 10 37 37 0 120.648 2.730 0.040 0.082 0.300
C3C C2 #4 N1 37 37 10 0 120.648 2.730 0.029 0.059 0.300
C3 C2 #4 C3C 37 37 37 0 118.704 -1.273 0.029 0.037 -0.411
C3C C2 #4 C3 37 37 37 0 118.704 -1.273 0.029 0.037 -0.411
C2 C3 #5 C4 37 37 37 0 120.607 0.630 0.029 -0.019 -0.411
C4 C3 #5 C2 37 37 37 0 120.607 0.630 0.023 -0.015 -0.411
C2 C3 #5 H3 37 37 5 0 120.886 0.315 0.029 0.006 0.250
H3 C3 #5 C2 5 37 37 0 120.886 0.315 0.003 0.001 0.279
C4 C3 #5 H3 37 37 5 0 118.491 -2.080 0.023 -0.030 0.250
H3 C3 #5 C4 5 37 37 0 118.491 -2.080 0.003 -0.004 0.279
C3 C4 #6 C5 37 37 37 0 120.092 0.115 0.023 -0.003 -0.411
C5 C4 #6 C3 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411
C3 C4 #6 H4 37 37 5 0 119.912 -0.659 0.023 -0.010 0.250
H4 C4 #6 C3 5 37 37 0 119.912 -0.659 0.003 -0.001 0.279
C5 C4 #6 H4 37 37 5 0 119.996 -0.575 0.019 -0.007 0.250
H4 C4 #6 C5 5 37 37 0 119.996 -0.575 0.003 -0.001 0.279
C4 C5 #7 H5 37 37 5 0 120.050 -0.521 0.019 -0.006 0.250
H5 C5 #7 C4 5 37 37 0 120.050 -0.521 0.003 -0.001 0.279
C4 C5 #7 C4C 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411
C4C C5 #7 C4 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411
H5 C5 #7 C4C 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279
C4C C5 #7 H5 37 37 5 0 120.049 -0.522 0.019 -0.006 0.250
N1 C1C #12 S1C 10 3 16 0 130.157 7.007 0.032 0.170 0.300
S1C C1C #12 N1 16 3 10 0 130.157 7.007 0.010 0.090 0.500
N1 C1C #12 H1C 10 3 5 0 111.646 -0.115 0.032 -0.006 0.619
H1C C1C #12 N1 5 3 10 0 111.646 -0.115 0.003 0.000 0.169
S1C C1C #12 H1C 16 3 5 0 118.158 -6.247 0.010 -0.056 0.350
H1C C1C #12 S1C 5 3 16 0 118.158 -6.247 0.003 -0.002 0.050
C2 C3C #13 C4C 37 37 37 0 120.607 0.630 0.029 -0.019 -0.411
C4C C3C #13 C2 37 37 37 0 120.607 0.630 0.023 -0.015 -0.411
C2 C3C #13 H3C 37 37 5 0 120.885 0.314 0.029 0.006 0.250
H3C C3C #13 C2 5 37 37 0 120.885 0.314 0.003 0.001 0.279
C4C C3C #13 H3C 37 37 5 0 118.492 -2.079 0.023 -0.030 0.250
H3C C3C #13 C4C 5 37 37 0 118.492 -2.079 0.003 -0.005 0.279
C5 C4C #14 C3C 37 37 37 0 120.091 0.114 0.019 -0.002 -0.411
C3C C4C #14 C5 37 37 37 0 120.091 0.114 0.023 -0.003 -0.411
C5 C4C #14 H4C 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250
H4C C4C #14 C5 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279
C3C C4C #14 H4C 37 37 5 0 119.912 -0.659 0.023 -0.010 0.250
H4C C4C #14 C3C 5 37 37 0 119.912 -0.659 0.003 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9336
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C1C #12 3 10 37 3 0.000 0.000 -0.020
C1 N1 C1C C2 #4 3 10 3 37 0.000 0.000 -0.020
C2 N1 C1C C1 #3 37 10 3 3 0.000 0.000 -0.020
S1 C1 N1 H1 #8 16 3 10 5 2.197 0.014 0.130
S1 C1 H1 N1 #2 16 3 5 10 -1.904 0.010 0.130
N1 C1 H1 S1 #1 10 3 5 16 1.806 0.009 0.130
N1 C2 C3 C3C #13 10 37 37 37 0.000 0.000 0.035
N1 C2 C3C C3 #5 10 37 37 37 0.000 0.000 0.035
C3 C2 C3C N1 #2 37 37 37 10 0.000 0.000 0.035
C2 C3 C4 H3 #9 37 37 37 5 1.276 0.001 0.015
C2 C3 H3 C4 #6 37 37 5 37 -1.280 0.001 0.015
C4 C3 H3 C2 #4 37 37 5 37 1.250 0.001 0.015
C3 C4 C5 H4 #10 37 37 37 5 0.156 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.156 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.156 0.000 0.015
C4 C5 H5 C4C #14 37 37 5 37 0.000 0.000 0.015
C4 C5 C4C H5 #11 37 37 37 5 0.000 0.000 0.015
H5 C5 C4C C4 #6 5 37 37 37 0.000 0.000 0.015
N1 C1C S1C H1C #16 10 3 16 5 -2.194 0.014 0.130
N1 C1C H1C S1C #15 10 3 5 16 1.804 0.009 0.130
S1C C1C H1C N1 #2 16 3 5 10 -1.902 0.010 0.130
C2 C3C C4C H3C #17 37 37 37 5 1.277 0.001 0.015
C2 C3C H3C C4C #14 37 37 5 37 -1.281 0.001 0.015
C4C C3C H3C C2 #4 37 37 5 37 1.251 0.001 0.015
C5 C4C C3C H4C #18 37 37 37 5 -0.157 0.000 0.015
C5 C4C H4C C3C #13 37 37 5 37 0.157 0.000 0.015
C3C C4C H4C C5 #7 37 37 5 37 -0.157 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0699
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 N1 #2 C2 16 3 10 37 0 11.315 0.231 0.000 6.000 0.000
S1 C1 #3 N1 #2 C1C 16 3 10 3 0 -168.686 0.231 0.000 6.000 0.000
N1 C2 #4 C3 #5 C4 10 37 37 37 0 179.982 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 H3 10 37 37 5 0 1.470 0.005 0.000 7.000 0.000
N1 C2 #4 C3C #13 C4C 10 37 37 37 0 179.983 0.000 0.000 7.000 0.000
N1 C2 #4 C3C #13 H3C 10 37 37 5 0 1.471 0.005 0.000 7.000 0.000
C1 N1 #2 C2 #4 C3 3 10 37 37 0 53.952 3.922 0.000 6.000 0.000
C1 N1 #2 C2 #4 C3C 3 10 37 37 0 -126.048 3.922 0.000 6.000 0.000
C1 N1 #2 C1C #12 S1C 3 10 3 16 0 -168.687 0.231 0.000 6.000 0.000
C1 N1 #2 C1C #12 H1C 3 10 3 5 0 8.952 -0.419 -0.751 5.348 0.209
C2 N1 #2 C1 #3 H1 37 10 3 5 0 -171.049 0.145 0.000 6.000 0.000
C2 N1 #2 C1C #12 S1C 37 10 3 16 0 11.313 0.231 0.000 6.000 0.000
C2 N1 #2 C1C #12 H1C 37 10 3 5 0 -171.048 0.145 0.000 6.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.035 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C2 C3C #13 C4C #14 C5 37 37 37 37 0 0.036 0.000 0.000 7.000 0.000
C2 C3C #13 C4C #14 H4C 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000
C3 C2 #4 N1 #2 C1C 37 37 10 3 0 -126.047 3.922 0.000 6.000 0.000
C3 C2 #4 C3C #13 C4C 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C3 C2 #4 C3C #13 H3C 37 37 37 5 0 -178.529 0.005 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C4C 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 C3C 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C4 C5 #7 C4C #14 C3C 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C4 C5 #7 C4C #14 H4C 37 37 37 5 0 179.801 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.583 0.004 0.000 7.000 0.000
C5 C4C #14 C3C #13 H3C 37 37 37 5 0 178.582 0.004 0.000 7.000 0.000
H1 C1 #3 N1 #2 C1C 5 3 10 3 0 8.951 -0.419 -0.751 5.348 0.209
H3 C3 #5 C2 #4 C3C 5 37 37 37 0 -178.530 0.005 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 -1.237 0.003 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 -0.198 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 C4C 5 37 37 37 0 179.803 0.000 0.000 7.000 0.000
H5 C5 #7 C4C #14 C3C 5 37 37 37 0 179.983 0.000 0.000 7.000 0.000
H5 C5 #7 C4C #14 H4C 5 37 37 5 0 -0.198 0.000 0.000 7.000 0.000
C1C N1 #2 C2 #4 C3C 3 10 37 37 0 53.953 3.922 0.000 6.000 0.000
H3C C3C #13 C4C #14 H4C 5 37 37 5 0 -1.237 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 16.0992
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
32.823 27.459 52.480 -25.021 -10.701 16.065
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S1 #1 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128
C3 #5 S1 #1 3.366 1.825 3.404 -1.579 5.541 4.459 0.128
C3 #5 C1 #3 3.075 1.026 1.881 -0.855 -4.543 4.095 0.067
C4 #6 S1 #1 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128
C4 #6 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068
C4 #6 C1 #3 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067
C5 #7 S1 #1 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128
C5 #7 N1 #2 4.244 -0.063 0.038 -0.101 2.749 4.055 0.068
C5 #7 C2 #4 2.810 3.760 5.550 -1.790 -1.528 4.193 0.068
H1 #8 C2 #4 3.399 -0.004 0.096 -0.100 0.507 3.793 0.025
H1 #8 C3 #5 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025
H3 #9 S1 #1 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038
H3 #9 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030
H3 #9 C1 #3 2.943 0.130 0.346 -0.215 6.323 3.633 0.027
H3 #9 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H4 #10 C2 #4 3.415 -0.006 0.091 -0.097 1.262 3.793 0.025
H4 #10 H3 #9 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
H5 #11 C2 #4 3.897 -0.024 0.017 -0.041 1.477 3.793 0.025
H5 #11 C3 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #11 H4 #10 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
C1C #12 S1 #1 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120
C1C #12 C3 #5 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067
C1C #12 H1 #8 2.474 1.295 1.949 -0.654 2.250 3.633 0.027
C1C #12 H3 #9 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027
C3C #13 S1 #1 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128
C3C #13 C1 #3 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067
C3C #13 C4 #6 2.788 4.059 5.941 -1.882 1.975 4.193 0.068
C3C #13 H3 #9 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
C3C #13 H4 #10 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
C3C #13 H5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
C3C #13 C1C #12 3.075 1.025 1.881 -0.855 -4.543 4.095 0.067
C4C #14 S1 #1 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128
C4C #14 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068
C4C #14 C3 #5 2.788 4.059 5.941 -1.882 1.975 4.193 0.068
C4C #14 H3 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
C4C #14 H4 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
C4C #14 C1C #12 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067
S1C #15 S1 #1 5.569 -0.141 0.026 -0.167 8.534 4.666 0.268
S1C #15 C1 #3 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120
S1C #15 C2 #4 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128
S1C #15 C3 #5 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128
S1C #15 C4 #6 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128
S1C #15 C5 #7 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128
S1C #15 H1 #8 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038
S1C #15 C3C #13 3.366 1.825 3.404 -1.579 5.541 4.459 0.128
S1C #15 C4C #14 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128
H1C #16 S1 #1 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038
H1C #16 C1 #3 2.474 1.295 1.949 -0.654 2.250 3.633 0.027
H1C #16 C2 #4 3.399 -0.004 0.096 -0.100 0.507 3.793 0.025
H1C #16 H1 #8 2.070 0.801 1.245 -0.444 0.564 2.970 0.022
H1C #16 C3C #13 4.049 -0.021 0.011 -0.032 -0.729 3.793 0.025
H3C #17 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030
H3C #17 C1 #3 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027
H3C #17 C3 #5 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
H3C #17 C4 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H3C #17 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H3C #17 C1C #12 2.943 0.130 0.345 -0.215 6.323 3.633 0.027
H3C #17 S1C #15 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038
H4C #18 C2 #4 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025
H4C #18 C3 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4C #18 C4 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4C #18 H5 #11 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H4C #18 H3C #17 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOTVEN
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 N2 #2 43 C3 #3 3 C4 #4 1
C5 #5 3 N6 #6 9 O11 #7 32 O12 #8 32
O7 #9 7 N8 #10 40 H1 #11 28 H3 #12 5
H4 #13 28 H5 #14 28 H2 #15 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N N2 #2 NSO2 C3 #3 C=ON C4 #4 CR
C5 #5 C=N N6 #6 N=C O11 #7 O2S O12 #8 O2S
O7 #9 O=CN N8 #10 NC=N H1 #11 HNCN H3 #12 HC
H4 #13 HNSO H5 #14 HNCN H2 #15 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.626 N2 #2 -0.794 C3 #3 0.745 C4 #4 0.122
C5 #5 0.439 N6 #6 -0.638 O11 #7 -0.650 O12 #8 -0.650
O7 #9 -0.570 N8 #10 -0.850 H1 #11 0.400 H3 #12 0.000
H4 #13 0.420 H5 #14 0.400 H2 #15 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 O11 #7 0.000 O12 #8 0.000
O7 #9 0.000 N8 #10 0.000 H1 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H2 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -218.60040
Bond Stretching 1.78704
Angle Bending 5.15367
Out-of-Plane Bending -0.41646
Stretch-Bend 0.47231
Bond Torsion
Rotatable Bonds 2.87766
Ring Bonds 7.95054
Total Torsion 10.82820
Nonbonded
vdW Repulsion 16.55734
vdW Attraction -10.15294
Net vdW 6.40440
Electrostatic -242.82956
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N2 #2 18 43 0 1.648 1.710 -0.062 1.030 3.301
S1 #1 N6 #6 18 9 0 1.615 1.626 -0.011 0.042 4.465
S1 #1 O11 #7 18 32 0 1.446 1.450 -0.004 0.014 10.748
S1 #1 O12 #8 18 32 0 1.445 1.450 -0.005 0.022 10.748
N2 #2 C3 #3 43 3 0 1.388 1.420 -0.032 0.376 4.928
N2 #2 H4 #13 43 28 0 1.013 1.028 -0.015 0.102 6.265
C3 #3 C4 #4 3 1 0 1.502 1.492 0.010 0.028 4.190
C3 #3 O7 #9 3 7 0 1.223 1.222 0.001 0.001 12.950
C4 #4 C5 #5 1 3 0 1.514 1.492 0.022 0.137 4.190
C4 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #5 N6 #6 3 9 0 1.295 1.290 0.005 0.022 10.077
C5 #5 N8 #10 3 40 0 1.371 1.370 0.001 0.001 6.110
N8 #10 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576
N8 #10 H5 #14 40 28 0 1.014 1.018 -0.004 0.008 6.576
TOTAL BOND STRAIN ENERGY = 1.7870
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 S1 #1 N6 43 18 9 0 105.640 109.227 -3.587 0.382 1.323
N2 S1 #1 O11 43 18 32 0 105.745 108.548 -2.803 0.275 1.569
N2 S1 #1 O12 43 18 32 0 105.586 108.548 -2.962 0.308 1.569
N6 S1 #1 O11 9 18 32 0 108.734 109.945 -1.211 0.051 1.583
N6 S1 #1 O12 9 18 32 0 109.382 109.945 -0.563 0.011 1.583
O11 S1 #1 O12 32 18 32 0 120.681 120.924 -0.243 0.002 1.569
S1 N2 #2 C3 18 43 3 0 120.911 121.488 -0.577 0.007 1.011
S1 N2 #2 H4 18 43 28 0 117.065 116.881 0.184 0.000 0.628
C3 N2 #2 H4 3 43 28 0 120.913 117.464 3.449 0.159 0.626
N2 C3 #3 C4 43 3 1 0 116.484 113.731 2.753 0.170 1.046
N2 C3 #3 O7 43 3 7 0 120.429 124.549 -4.120 0.445 1.163
C4 C3 #3 O7 1 3 7 0 123.029 124.410 -1.381 0.040 0.938
C3 C4 #4 C5 3 1 3 0 113.521 111.746 1.775 0.066 0.974
C3 C4 #4 H3 3 1 5 0 108.446 108.385 0.061 0.000 0.650
C3 C4 #4 H2 3 1 5 0 108.576 108.385 0.191 0.001 0.650
C5 C4 #4 H3 3 1 5 0 109.483 108.385 1.098 0.017 0.650
C5 C4 #4 H2 3 1 5 0 108.397 108.385 0.012 0.000 0.650
H3 C4 #4 H2 5 1 5 0 108.296 108.836 -0.540 0.003 0.516
C4 C5 #5 N6 1 3 9 0 123.644 119.788 3.856 0.310 0.978
C4 C5 #5 N8 1 3 40 0 117.896 118.457 -0.561 0.007 0.979
N6 C5 #5 N8 9 3 40 0 118.440 128.078 -9.638 1.834 0.844
S1 N6 #6 C5 18 9 3 0 118.455 114.743 3.712 0.355 1.205
C5 N8 #10 H1 3 40 28 0 114.967 114.808 0.159 0.000 0.700
C5 N8 #10 H5 3 40 28 0 119.882 114.808 5.074 0.381 0.700
H1 N8 #10 H5 28 40 28 0 114.413 109.160 5.253 0.326 0.560
TOTAL ANGLE STRAIN ENERGY = 5.1537
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 S1 #1 N6 43 18 9 0 105.640 -3.587 -0.062 0.167 0.300
N6 S1 #1 N2 9 18 43 0 105.640 -3.587 -0.011 0.031 0.300
N2 S1 #1 O11 43 18 32 0 105.745 -2.803 -0.062 0.122 0.281
O11 S1 #1 N2 32 18 43 0 105.745 -2.803 -0.004 0.012 0.384
N2 S1 #1 O12 43 18 32 0 105.586 -2.962 -0.062 0.129 0.281
O12 S1 #1 N2 32 18 43 0 105.586 -2.962 -0.005 0.015 0.384
N6 S1 #1 O11 9 18 32 0 108.734 -1.211 -0.011 0.010 0.300
O11 S1 #1 N6 32 18 9 0 108.734 -1.211 -0.004 0.004 0.300
N6 S1 #1 O12 9 18 32 0 109.382 -0.563 -0.011 0.005 0.300
O12 S1 #1 N6 32 18 9 0 109.382 -0.563 -0.005 0.002 0.300
O11 S1 #1 O12 32 18 32 0 120.681 -0.243 -0.004 0.001 0.404
O12 S1 #1 O11 32 18 32 0 120.681 -0.243 -0.005 0.001 0.404
S1 N2 #2 C3 18 43 3 0 120.911 -0.577 -0.062 0.045 0.500
C3 N2 #2 S1 3 43 18 0 120.911 -0.577 -0.032 0.014 0.300
S1 N2 #2 H4 18 43 28 0 117.065 0.184 -0.062 -0.010 0.350
H4 N2 #2 S1 28 43 18 0 117.065 0.184 -0.015 0.000 0.050
C3 N2 #2 H4 3 43 28 0 120.913 3.449 -0.032 -0.082 0.300
H4 N2 #2 C3 28 43 3 0 120.913 3.449 -0.015 -0.013 0.100
N2 C3 #3 C4 43 3 1 0 116.484 2.753 -0.032 -0.065 0.300
C4 C3 #3 N2 1 3 43 0 116.484 2.753 0.010 0.020 0.300
N2 C3 #3 O7 43 3 7 0 120.429 -4.120 -0.032 0.098 0.300
O7 C3 #3 N2 7 3 43 0 120.429 -4.120 0.001 -0.003 0.300
C4 C3 #3 O7 1 3 7 0 123.029 -1.381 0.010 -0.005 0.154
O7 C3 #3 C4 7 3 1 0 123.029 -1.381 0.001 -0.003 0.856
C3 C4 #4 C5 3 1 3 0 113.521 1.775 0.010 0.013 0.300
C5 C4 #4 C3 3 1 3 0 113.521 1.775 0.022 0.029 0.300
C3 C4 #4 H3 3 1 5 0 108.446 0.061 0.010 0.000 0.157
H3 C4 #4 C3 5 1 3 0 108.446 0.061 0.002 0.000 0.115
C3 C4 #4 H2 3 1 5 0 108.576 0.191 0.010 0.001 0.157
H2 C4 #4 C3 5 1 3 0 108.576 0.191 0.002 0.000 0.115
C5 C4 #4 H3 3 1 5 0 109.483 1.098 0.022 0.009 0.157
H3 C4 #4 C5 5 1 3 0 109.483 1.098 0.002 0.001 0.115
C5 C4 #4 H2 3 1 5 0 108.397 0.012 0.022 0.000 0.157
H2 C4 #4 C5 5 1 3 0 108.397 0.012 0.002 0.000 0.115
H3 C4 #4 H2 5 1 5 0 108.296 -0.540 0.002 0.000 0.115
H2 C4 #4 H3 5 1 5 0 108.296 -0.540 0.002 0.000 0.115
C4 C5 #5 N6 1 3 9 0 123.644 3.856 0.022 0.063 0.300
N6 C5 #5 C4 9 3 1 0 123.644 3.856 0.005 0.016 0.300
C4 C5 #5 N8 1 3 40 0 117.896 -0.561 0.022 -0.009 0.300
N8 C5 #5 C4 40 3 1 0 117.896 -0.561 0.001 -0.001 0.300
N6 C5 #5 N8 9 3 40 0 118.440 -9.638 0.005 -0.090 0.680
N8 C5 #5 N6 40 3 9 0 118.440 -9.638 0.001 -0.009 0.260
S1 N6 #6 C5 18 9 3 0 118.455 3.712 -0.011 -0.053 0.500
C5 N6 #6 S1 3 9 18 0 118.455 3.712 0.005 0.015 0.300
C5 N8 #10 H1 3 40 28 0 114.967 0.159 0.001 0.000 0.228
H1 N8 #10 C5 28 40 3 0 114.967 0.159 -0.001 0.000 0.104
C5 N8 #10 H5 3 40 28 0 119.882 5.074 0.001 0.004 0.228
H5 N8 #10 C5 28 40 3 0 119.882 5.074 -0.004 -0.005 0.104
H1 N8 #10 H5 28 40 28 0 114.413 5.253 -0.001 -0.002 0.094
H5 N8 #10 H1 28 40 28 0 114.413 5.253 -0.004 -0.005 0.094
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4723
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N2 C3 H4 #13 18 43 3 28 10.619 0.000 0.000
S1 N2 H4 C3 #3 18 43 28 3 -10.227 0.000 0.000
C3 N2 H4 S1 #1 3 43 28 18 10.619 0.000 0.000
N2 C3 C4 O7 #9 43 3 1 7 2.321 0.015 0.129
N2 C3 O7 C4 #4 43 3 7 1 -2.410 0.016 0.129
C4 C3 O7 N2 #2 1 3 7 43 2.478 0.017 0.129
C4 C5 N6 N8 #10 1 3 9 40 1.448 0.006 0.130
C4 C5 N8 N6 #6 1 3 40 9 -1.364 0.005 0.130
N6 C5 N8 C4 #4 9 3 40 1 1.371 0.005 0.130
C5 N8 H1 H5 #14 3 40 28 28 -31.859 -0.156 -0.007
C5 N8 H5 H1 #11 3 40 28 28 33.495 -0.172 -0.007
H1 N8 H5 C5 #5 28 40 28 3 -31.701 -0.154 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4165
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #2 C3 #3 C4 18 43 3 1 0 4.760 1.961 1.712 3.309 0.233
S1 N2 #2 C3 #3 O7 18 43 3 7 0 -172.548 0.077 -0.880 5.091 -0.129
S1 N6 #6 C5 #5 C4 18 9 3 1 0 0.141 0.000 0.000 16.000 0.000
S1 N6 #6 C5 #5 N8 18 9 3 40 0 178.494 0.011 0.000 16.000 0.000
N2 S1 #1 N6 #6 C5 43 18 9 3 0 34.373 0.000 0.000 0.000 0.000
N2 C3 #3 C4 #4 C5 43 3 1 3 0 32.728 0.246 0.000 0.400 0.300
N2 C3 #3 C4 #4 H3 43 3 1 5 0 154.640 0.325 0.000 1.027 0.360
N2 C3 #3 C4 #4 H2 43 3 1 5 0 -87.895 1.186 0.000 1.027 0.360
C3 N2 #2 S1 #1 N6 3 43 18 9 0 -37.374 0.109 0.000 0.000 0.350
C3 N2 #2 S1 #1 O11 3 43 18 32 0 77.806 0.638 0.653 0.254 0.000
C3 N2 #2 S1 #1 O12 3 43 18 32 0 -153.215 0.087 0.653 0.254 0.000
C3 C4 #4 C5 #5 N6 3 1 3 9 0 -37.432 0.241 0.000 0.400 0.300
C3 C4 #4 C5 #5 N8 3 1 3 40 0 144.207 0.332 0.000 0.400 0.300
C4 C3 #3 N2 #2 H4 1 3 43 28 0 172.357 0.037 -0.414 4.168 -0.875
C4 C5 #5 N8 #10 H1 1 3 40 28 0 -167.925 0.171 0.000 3.900 0.000
C4 C5 #5 N8 #10 H5 1 3 40 28 0 -25.425 0.719 0.000 3.900 0.000
C5 C4 #4 C3 #3 O7 3 1 3 7 0 -150.041 0.299 0.000 0.400 0.400
C5 N6 #6 S1 #1 O11 3 9 18 32 0 -78.738 0.000 0.000 0.000 0.000
C5 N6 #6 S1 #1 O12 3 9 18 32 0 147.593 0.000 0.000 0.000 0.000
N6 S1 #1 N2 #2 H4 9 18 43 28 0 154.569 0.134 0.000 0.000 0.350
N6 C5 #5 C4 #4 H3 9 3 1 5 0 -158.765 0.136 0.000 0.400 0.300
N6 C5 #5 C4 #4 H2 9 3 1 5 0 83.293 0.493 0.000 0.400 0.300
N6 C5 #5 N8 #10 H1 9 3 40 28 0 13.626 1.351 1.496 4.369 -0.417
N6 C5 #5 N8 #10 H5 9 3 40 28 0 156.127 0.637 1.496 4.369 -0.417
O11 S1 #1 N2 #2 H4 32 18 43 28 0 -90.251 0.605 0.528 0.342 0.000
O12 S1 #1 N2 #2 H4 32 18 43 28 0 38.728 0.604 0.528 0.342 0.000
O7 C3 #3 N2 #2 H4 7 3 43 28 0 -4.951 0.028 0.536 5.276 -0.556
O7 C3 #3 C4 #4 H3 7 3 1 5 0 -28.129 0.476 0.659 -1.407 0.308
O7 C3 #3 C4 #4 H2 7 3 1 5 0 89.336 -0.925 0.659 -1.407 0.308
N8 C5 #5 C4 #4 H3 40 3 1 5 0 22.874 0.265 0.000 0.400 0.300
N8 C5 #5 C4 #4 H2 40 3 1 5 0 -95.069 0.586 0.000 0.400 0.300
TOTAL TORSION STRAIN ENERGY = 10.8282
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-233.547 6.404 16.557 -10.153 -242.830 2.878
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 S1 #1 2.908 2.811 4.822 -2.011 16.703 3.968 0.135
C5 #5 N2 #2 2.827 1.857 3.043 -1.186 -30.181 3.938 0.070
N6 #6 C3 #3 2.952 0.925 1.752 -0.827 -39.449 3.892 0.069
O11 #7 C3 #3 3.200 0.162 0.596 -0.434 -37.128 3.823 0.068
O11 #7 C4 #4 3.260 0.075 0.446 -0.371 -7.956 3.795 0.069
O11 #7 C5 #5 3.136 0.254 0.749 -0.495 -22.308 3.823 0.068
O12 #8 C3 #3 3.725 -0.067 0.095 -0.162 -31.962 3.823 0.068
O12 #8 C4 #4 4.208 -0.052 0.018 -0.070 -6.184 3.795 0.069
O12 #8 C5 #5 3.623 -0.059 0.134 -0.194 -19.348 3.823 0.068
O7 #9 S1 #1 3.771 -0.130 0.136 -0.267 -60.417 3.784 0.130
O7 #9 C5 #5 3.624 -0.061 0.111 -0.172 -16.964 3.776 0.066
O7 #9 N6 #6 4.155 -0.048 0.013 -0.062 28.716 3.655 0.072
N8 #10 S1 #1 3.779 -0.128 0.239 -0.367 -89.903 3.945 0.138
N8 #10 N2 #2 4.156 -0.063 0.031 -0.094 53.308 3.890 0.072
N8 #10 C3 #3 3.696 -0.056 0.155 -0.211 -42.118 3.938 0.070
N8 #10 O11 #7 4.361 -0.044 0.011 -0.055 41.591 3.767 0.072
H1 #11 C4 #4 3.368 -0.032 0.023 -0.055 3.556 3.276 0.033
H1 #11 N6 #6 2.439 -0.016 0.033 -0.048 -25.532 2.561 0.018
H3 #12 S1 #1 3.944 -0.045 0.019 -0.064 0.000 3.643 0.054
H3 #12 N2 #2 3.323 -0.022 0.071 -0.094 0.000 3.563 0.030
H3 #12 N6 #6 3.324 -0.028 0.057 -0.086 0.000 3.489 0.031
H3 #12 O7 #9 2.564 0.313 0.670 -0.357 0.000 3.280 0.036
H3 #12 N8 #10 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
H4 #13 C4 #4 3.395 -0.031 0.021 -0.052 3.704 3.276 0.033
H4 #13 O7 #9 2.537 -0.018 0.012 -0.030 -23.052 2.443 0.019
H5 #14 C4 #4 2.668 0.142 0.392 -0.251 4.471 3.276 0.033
H5 #14 H3 #12 2.321 0.059 0.199 -0.140 0.000 2.792 0.021
H2 #15 S1 #1 3.174 0.031 0.297 -0.266 0.000 3.643 0.054
H2 #15 N2 #2 2.937 0.100 0.308 -0.209 0.000 3.563 0.030
H2 #15 N6 #6 2.937 0.064 0.255 -0.191 0.000 3.489 0.031
H2 #15 O11 #7 3.015 -0.005 0.136 -0.142 0.000 3.368 0.034
H2 #15 O7 #9 2.905 0.004 0.163 -0.159 0.000 3.280 0.036
H2 #15 N8 #10 3.005 0.058 0.238 -0.180 0.000 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOTWOY
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 C1 #3 22 C2 #4 22
C3 #5 22 C4 #6 3 C1_ #7 37 C2_ #8 37
C3_ #9 37 C4_ #10 37 C5_ #11 37 C6_ #12 37
C7_ #13 1 C8_ #14 1 O1 #15 7 O2 #16 6
O4_ #17 6 H2 #18 24 H31 #19 5 H32 #20 5
H2_ #21 5 H3_ #22 5 H5_ #23 5 H6_ #24 5
H71 #25 5 H72 #26 5 H81 #27 5 H82 #28 5
H83 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL C1 #3 CR3R C2 #4 CR3R
C3 #5 CR3R C4 #6 COO C1_ #7 CB C2_ #8 CB
C3_ #9 CB C4_ #10 CB C5_ #11 CB C6_ #12 CB
C7_ #13 CR C8_ #14 CR O1 #15 O=CO O2 #16 OC=O
O4_ #17 OC=C H2 #18 HOCO H31 #19 HC H32 #20 HC
H2_ #21 HC H3_ #22 HC H5_ #23 HC H6_ #24 HC
H71 #25 HC H72 #26 HC H81 #27 HC H82 #28 HC
H83 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 CL2 #2 -0.227 C1 #3 0.032 C2 #4 0.455
C3 #5 -0.200 C4 #6 0.720 C1_ #7 -0.032 C2_ #8 -0.150
C3_ #9 -0.150 C4_ #10 0.083 C5_ #11 -0.150 C6_ #12 -0.150
C7_ #13 0.280 C8_ #14 0.000 O1 #15 -0.570 O2 #16 -0.650
O4_ #17 -0.363 H2 #18 0.500 H31 #19 0.100 H32 #20 0.100
H2_ #21 0.150 H3_ #22 0.150 H5_ #23 0.150 H6_ #24 0.150
H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C1_ #7 0.000 C2_ #8 0.000
C3_ #9 0.000 C4_ #10 0.000 C5_ #11 0.000 C6_ #12 0.000
C7_ #13 0.000 C8_ #14 0.000 O1 #15 0.000 O2 #16 0.000
O4_ #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H2_ #21 0.000 H3_ #22 0.000 H5_ #23 0.000 H6_ #24 0.000
H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.76358
Bond Stretching 3.52971
Angle Bending 10.81201
Out-of-Plane Bending 0.01317
Stretch-Bend -1.38171
Bond Torsion
Rotatable Bonds 0.54918
Ring Bonds 4.93133
Total Torsion 5.48051
Nonbonded
vdW Repulsion 56.15918
vdW Attraction -32.00844
Net vdW 24.15074
Electrostatic -45.36801
RMS gradient = 4.64E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C2 #4 12 22 0 1.768 1.750 0.018 0.068 3.056
CL2 #2 C2 #4 12 22 0 1.768 1.750 0.018 0.070 3.056
C1 #3 C2 #4 22 22 0 1.526 1.499 0.027 0.202 3.969
C1 #3 C3 #5 22 22 0 1.531 1.499 0.032 0.278 3.969
C1 #3 C4 #6 22 3 0 1.489 1.465 0.024 0.187 4.593
C1 #3 C1_ #7 22 37 0 1.531 1.471 0.060 1.034 4.481
C2 #4 C3 #5 22 22 0 1.498 1.499 -0.001 0.000 3.969
C3 #5 H31 #19 22 5 0 1.084 1.082 0.002 0.001 5.191
C3 #5 H32 #20 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #6 O1 #15 3 7 0 1.220 1.222 -0.002 0.003 12.950
C4 #6 O2 #16 3 6 0 1.349 1.355 -0.006 0.018 5.801
C1_ #7 C2_ #8 37 37 0 1.406 1.374 0.032 0.393 5.573
C1_ #7 C6_ #12 37 37 0 1.405 1.374 0.031 0.358 5.573
C2_ #8 C3_ #9 37 37 0 1.401 1.374 0.027 0.280 5.573
C2_ #8 H2_ #21 37 5 0 1.090 1.084 0.006 0.012 5.306
C3_ #9 C4_ #10 37 37 0 1.392 1.374 0.018 0.122 5.573
C3_ #9 H3_ #22 37 5 0 1.085 1.084 0.001 0.000 5.306
C4_ #10 C5_ #11 37 37 0 1.394 1.374 0.020 0.155 5.573
C4_ #10 O4_ #17 37 6 0 1.367 1.376 -0.009 0.037 5.614
C5_ #11 C6_ #12 37 37 0 1.399 1.374 0.025 0.229 5.573
C5_ #11 H5_ #23 37 5 0 1.088 1.084 0.004 0.005 5.306
C6_ #12 H6_ #24 37 5 0 1.089 1.084 0.005 0.008 5.306
C7_ #13 C8_ #14 1 1 0 1.518 1.508 0.010 0.031 4.258
C7_ #13 O4_ #17 1 6 0 1.427 1.418 0.009 0.026 5.047
C7_ #13 H71 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C7_ #13 H72 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C8_ #14 H81 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C8_ #14 H82 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C8_ #14 H83 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
O2 #16 H2 #18 6 24 0 0.980 0.981 -0.001 0.000 7.403
TOTAL BOND STRAIN ENERGY = 3.5297
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C3 22 22 22 3 58.671 60.000 -1.329 0.007 0.171
C2 C1 #3 C4 22 22 3 0 117.315 119.252 -1.937 0.072 0.861
C2 C1 #3 C1_ 22 22 37 0 121.086 120.135 0.951 0.017 0.847
C3 C1 #3 C4 22 22 3 0 116.857 119.252 -2.395 0.110 0.861
C3 C1 #3 C1_ 22 22 37 0 117.028 120.135 -3.107 0.183 0.847
C4 C1 #3 C1_ 3 22 37 0 114.521 120.464 -5.943 0.687 0.852
CL1 C2 #4 CL2 12 22 12 0 111.824 114.988 -3.164 0.239 1.067
CL1 C2 #4 C1 12 22 22 0 121.243 117.971 3.272 0.212 0.925
CL1 C2 #4 C3 12 22 22 0 116.283 117.971 -1.688 0.058 0.925
CL2 C2 #4 C1 12 22 22 0 120.737 117.971 2.766 0.152 0.925
CL2 C2 #4 C3 12 22 22 0 116.472 117.971 -1.499 0.046 0.925
C1 C2 #4 C3 22 22 22 3 60.827 60.000 0.827 0.003 0.171
C1 C3 #5 C2 22 22 22 3 60.502 60.000 0.502 0.001 0.171
C1 C3 #5 H31 22 22 5 0 119.166 117.875 1.291 0.021 0.583
C1 C3 #5 H32 22 22 5 0 118.036 117.875 0.161 0.000 0.583
C2 C3 #5 H31 22 22 5 0 118.022 117.875 0.147 0.000 0.583
C2 C3 #5 H32 22 22 5 0 118.688 117.875 0.813 0.008 0.583
H31 C3 #5 H32 5 22 5 0 112.995 114.938 -1.943 0.020 0.242
C1 C4 #6 O1 22 3 7 0 124.209 121.851 2.358 0.131 1.093
C1 C4 #6 O2 22 3 6 0 113.847 110.826 3.021 0.250 1.276
O1 C4 #6 O2 7 3 6 0 121.939 124.425 -2.486 0.159 1.155
C1 C1_ #7 C2_ 22 37 37 0 121.468 125.777 -4.309 0.337 0.805
C1 C1_ #7 C6_ 22 37 37 0 121.567 125.777 -4.210 0.322 0.805
C2_ C1_ #7 C6_ 37 37 37 0 116.926 119.977 -3.051 0.139 0.669
C1_ C2_ #8 C3_ 37 37 37 0 121.849 119.977 1.872 0.051 0.669
C1_ C2_ #8 H2_ 37 37 5 0 119.616 120.571 -0.955 0.011 0.563
C3_ C2_ #8 H2_ 37 37 5 0 118.535 120.571 -2.036 0.052 0.563
C2_ C3_ #9 C4_ 37 37 37 0 120.141 119.977 0.164 0.000 0.669
C2_ C3_ #9 H3_ 37 37 5 0 117.935 120.571 -2.636 0.087 0.563
C4_ C3_ #9 H3_ 37 37 5 0 121.923 120.571 1.352 0.022 0.563
C3_ C4_ #10 C5_ 37 37 37 0 118.968 119.977 -1.009 0.015 0.669
C3_ C4_ #10 O4_ 37 37 6 0 126.241 116.495 9.746 1.879 0.968
C5_ C4_ #10 O4_ 37 37 6 0 114.790 116.495 -1.705 0.062 0.968
C4_ C5_ #11 C6_ 37 37 37 0 120.727 119.977 0.750 0.008 0.669
C4_ C5_ #11 H5_ 37 37 5 0 119.630 120.571 -0.941 0.011 0.563
C6_ C5_ #11 H5_ 37 37 5 0 119.642 120.571 -0.929 0.011 0.563
C1_ C6_ #12 C5_ 37 37 37 0 121.373 119.977 1.396 0.028 0.669
C1_ C6_ #12 H6_ 37 37 5 0 120.058 120.571 -0.513 0.003 0.563
C5_ C6_ #12 H6_ 37 37 5 0 118.568 120.571 -2.003 0.050 0.563
C8_ C7_ #13 O4_ 1 1 6 0 107.958 108.133 -0.175 0.001 0.992
C8_ C7_ #13 H71 1 1 5 0 109.044 110.549 -1.505 0.032 0.636
C8_ C7_ #13 H72 1 1 5 0 109.038 110.549 -1.511 0.032 0.636
O4_ C7_ #13 H71 6 1 5 0 110.347 108.577 1.770 0.053 0.781
O4_ C7_ #13 H72 6 1 5 0 110.280 108.577 1.703 0.049 0.781
H71 C7_ #13 H72 5 1 5 0 110.124 108.836 1.288 0.019 0.516
C7_ C8_ #14 H81 1 1 5 0 110.889 110.549 0.340 0.002 0.636
C7_ C8_ #14 H82 1 1 5 0 110.611 110.549 0.062 0.000 0.636
C7_ C8_ #14 H83 1 1 5 0 110.614 110.549 0.065 0.000 0.636
H81 C8_ #14 H82 5 1 5 0 108.847 108.836 0.011 0.000 0.516
H81 C8_ #14 H83 5 1 5 0 108.847 108.836 0.011 0.000 0.516
H82 C8_ #14 H83 5 1 5 0 106.922 108.836 -1.914 0.042 0.516
C4 O2 #16 H2 3 6 24 0 104.159 111.948 -7.789 0.818 0.583
C4_ O4_ #17 C7_ 37 6 1 0 117.075 102.846 14.229 4.297 1.075
TOTAL ANGLE STRAIN ENERGY = 10.8120
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C4 22 22 3 0 117.315 -1.937 0.027 -0.040 0.300
C4 C1 #3 C2 3 22 22 0 117.315 -1.937 0.024 -0.036 0.300
C2 C1 #3 C1_ 22 22 37 0 121.086 0.951 0.027 0.020 0.300
C1_ C1 #3 C2 37 22 22 0 121.086 0.951 0.060 0.043 0.300
C3 C1 #3 C4 22 22 3 0 116.857 -2.395 0.032 -0.058 0.300
C4 C1 #3 C3 3 22 22 0 116.857 -2.395 0.024 -0.044 0.300
C3 C1 #3 C1_ 22 22 37 0 117.028 -3.107 0.032 -0.075 0.300
C1_ C1 #3 C3 37 22 22 0 117.028 -3.107 0.060 -0.141 0.300
C4 C1 #3 C1_ 3 22 37 0 114.521 -5.943 0.024 -0.109 0.300
C1_ C1 #3 C4 37 22 3 0 114.521 -5.943 0.060 -0.269 0.300
CL1 C2 #4 CL2 12 22 12 0 111.824 -3.164 0.018 -0.071 0.500
CL2 C2 #4 CL1 12 22 12 0 111.824 -3.164 0.018 -0.072 0.500
CL1 C2 #4 C1 12 22 22 0 121.243 3.272 0.018 0.073 0.500
C1 C2 #4 CL1 22 22 12 0 121.243 3.272 0.027 0.067 0.300
CL1 C2 #4 C3 12 22 22 0 116.283 -1.688 0.018 -0.038 0.500
C3 C2 #4 CL1 22 22 12 0 116.283 -1.688 -0.001 0.001 0.300
CL2 C2 #4 C1 12 22 22 0 120.737 2.766 0.018 0.063 0.500
C1 C2 #4 CL2 22 22 12 0 120.737 2.766 0.027 0.057 0.300
CL2 C2 #4 C3 12 22 22 0 116.472 -1.499 0.018 -0.034 0.500
C3 C2 #4 CL2 22 22 12 0 116.472 -1.499 -0.001 0.001 0.300
C1 C3 #5 H31 22 22 5 0 119.166 1.291 0.032 0.011 0.108
H31 C3 #5 C1 5 22 22 0 119.166 1.291 0.002 0.001 0.181
C1 C3 #5 H32 22 22 5 0 118.036 0.161 0.032 0.001 0.108
H32 C3 #5 C1 5 22 22 0 118.036 0.161 0.003 0.000 0.181
C2 C3 #5 H31 22 22 5 0 118.022 0.147 -0.001 0.000 0.108
H31 C3 #5 C2 5 22 22 0 118.022 0.147 0.002 0.000 0.181
C2 C3 #5 H32 22 22 5 0 118.688 0.813 -0.001 0.000 0.108
H32 C3 #5 C2 5 22 22 0 118.688 0.813 0.003 0.001 0.181
H31 C3 #5 H32 5 22 5 0 112.995 -1.943 0.002 -0.002 0.254
H32 C3 #5 H31 5 22 5 0 112.995 -1.943 0.003 -0.003 0.254
C1 C4 #6 O1 22 3 7 0 124.209 2.358 0.024 0.043 0.300
O1 C4 #6 C1 7 3 22 0 124.209 2.358 -0.002 -0.003 0.300
C1 C4 #6 O2 22 3 6 0 113.847 3.021 0.024 0.056 0.300
O2 C4 #6 C1 6 3 22 0 113.847 3.021 -0.006 -0.015 0.300
O1 C4 #6 O2 7 3 6 0 121.939 -2.486 -0.002 0.006 0.578
O2 C4 #6 O1 6 3 7 0 121.939 -2.486 -0.006 0.020 0.494
C1 C1_ #7 C2_ 22 37 37 0 121.468 -4.309 0.060 -0.195 0.300
C2_ C1_ #7 C1 37 37 22 0 121.468 -4.309 0.032 -0.105 0.300
C1 C1_ #7 C6_ 22 37 37 0 121.567 -4.210 0.060 -0.191 0.300
C6_ C1_ #7 C1 37 37 22 0 121.567 -4.210 0.031 -0.098 0.300
C2_ C1_ #7 C6_ 37 37 37 0 116.926 -3.051 0.032 0.102 -0.411
C6_ C1_ #7 C2_ 37 37 37 0 116.926 -3.051 0.031 0.097 -0.411
C1_ C2_ #8 C3_ 37 37 37 0 121.849 1.872 0.032 -0.063 -0.411
C3_ C2_ #8 C1_ 37 37 37 0 121.849 1.872 0.027 -0.052 -0.411
C1_ C2_ #8 H2_ 37 37 5 0 119.616 -0.955 0.032 -0.019 0.250
H2_ C2_ #8 C1_ 5 37 37 0 119.616 -0.955 0.006 -0.004 0.279
C3_ C2_ #8 H2_ 37 37 5 0 118.535 -2.036 0.027 -0.035 0.250
H2_ C2_ #8 C3_ 5 37 37 0 118.535 -2.036 0.006 -0.008 0.279
C2_ C3_ #9 C4_ 37 37 37 0 120.141 0.164 0.027 -0.005 -0.411
C4_ C3_ #9 C2_ 37 37 37 0 120.141 0.164 0.018 -0.003 -0.411
C2_ C3_ #9 H3_ 37 37 5 0 117.935 -2.636 0.027 -0.045 0.250
H3_ C3_ #9 C2_ 5 37 37 0 117.935 -2.636 0.001 -0.002 0.279
C4_ C3_ #9 H3_ 37 37 5 0 121.923 1.352 0.018 0.015 0.250
H3_ C3_ #9 C4_ 5 37 37 0 121.923 1.352 0.001 0.001 0.279
C3_ C4_ #10 C5_ 37 37 37 0 118.968 -1.009 0.018 0.019 -0.411
C5_ C4_ #10 C3_ 37 37 37 0 118.968 -1.009 0.020 0.021 -0.411
C3_ C4_ #10 O4_ 37 37 6 0 126.241 9.746 0.018 0.148 0.339
O4_ C4_ #10 C3_ 6 37 37 0 126.241 9.746 -0.009 -0.191 0.830
C5_ C4_ #10 O4_ 37 37 6 0 114.790 -1.705 0.020 -0.029 0.339
O4_ C4_ #10 C5_ 6 37 37 0 114.790 -1.705 -0.009 0.033 0.830
C4_ C5_ #11 C6_ 37 37 37 0 120.727 0.750 0.020 -0.016 -0.411
C6_ C5_ #11 C4_ 37 37 37 0 120.727 0.750 0.025 -0.019 -0.411
C4_ C5_ #11 H5_ 37 37 5 0 119.630 -0.941 0.020 -0.012 0.250
H5_ C5_ #11 C4_ 5 37 37 0 119.630 -0.941 0.004 -0.002 0.279
C6_ C5_ #11 H5_ 37 37 5 0 119.642 -0.929 0.025 -0.014 0.250
H5_ C5_ #11 C6_ 5 37 37 0 119.642 -0.929 0.004 -0.002 0.279
C1_ C6_ #12 C5_ 37 37 37 0 121.373 1.396 0.031 -0.044 -0.411
C5_ C6_ #12 C1_ 37 37 37 0 121.373 1.396 0.025 -0.035 -0.411
C1_ C6_ #12 H6_ 37 37 5 0 120.058 -0.513 0.031 -0.010 0.250
H6_ C6_ #12 C1_ 5 37 37 0 120.058 -0.513 0.005 -0.002 0.279
C5_ C6_ #12 H6_ 37 37 5 0 118.568 -2.003 0.025 -0.031 0.250
H6_ C6_ #12 C5_ 5 37 37 0 118.568 -2.003 0.005 -0.006 0.279
C8_ C7_ #13 O4_ 1 1 6 0 107.958 -0.175 0.010 -0.001 0.173
O4_ C7_ #13 C8_ 6 1 1 0 107.958 -0.175 0.009 -0.002 0.417
C8_ C7_ #13 H71 1 1 5 0 109.044 -1.505 0.010 -0.009 0.227
H71 C7_ #13 C8_ 5 1 1 0 109.044 -1.505 0.003 -0.001 0.070
C8_ C7_ #13 H72 1 1 5 0 109.038 -1.511 0.010 -0.009 0.227
H72 C7_ #13 C8_ 5 1 1 0 109.038 -1.511 0.003 -0.001 0.070
O4_ C7_ #13 H71 6 1 5 0 110.347 1.770 0.009 0.017 0.436
H71 C7_ #13 O4_ 5 1 6 0 110.347 1.770 0.003 0.000 0.013
O4_ C7_ #13 H72 6 1 5 0 110.280 1.703 0.009 0.016 0.436
H72 C7_ #13 O4_ 5 1 6 0 110.280 1.703 0.003 0.000 0.013
H71 C7_ #13 H72 5 1 5 0 110.124 1.288 0.003 0.001 0.115
H72 C7_ #13 H71 5 1 5 0 110.124 1.288 0.003 0.001 0.115
C7_ C8_ #14 H81 1 1 5 0 110.889 0.340 0.010 0.002 0.227
H81 C8_ #14 C7_ 5 1 1 0 110.889 0.340 0.001 0.000 0.070
C7_ C8_ #14 H82 1 1 5 0 110.611 0.062 0.010 0.000 0.227
H82 C8_ #14 C7_ 5 1 1 0 110.611 0.062 0.002 0.000 0.070
C7_ C8_ #14 H83 1 1 5 0 110.614 0.065 0.010 0.000 0.227
H83 C8_ #14 C7_ 5 1 1 0 110.614 0.065 0.002 0.000 0.070
H81 C8_ #14 H82 5 1 5 0 108.847 0.011 0.001 0.000 0.115
H82 C8_ #14 H81 5 1 5 0 108.847 0.011 0.002 0.000 0.115
H81 C8_ #14 H83 5 1 5 0 108.847 0.011 0.001 0.000 0.115
H83 C8_ #14 H81 5 1 5 0 108.847 0.011 0.002 0.000 0.115
H82 C8_ #14 H83 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
H83 C8_ #14 H82 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
C4 O2 #16 H2 3 6 24 0 104.159 -7.789 -0.006 0.027 0.215
H2 O2 #16 C4 24 6 3 0 104.159 -7.789 -0.001 0.001 0.064
C4_ O4_ #17 C7_ 37 6 1 0 117.075 14.229 -0.009 -0.126 0.375
C7_ O4_ #17 C4_ 1 6 37 0 117.075 14.229 0.009 0.050 0.163
TOTAL STRETCH-BEND STRAIN ENERGY = -1.3817
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C4 O1 O2 #16 22 3 7 6 -0.702 0.001 0.130
C1 C4 O2 O1 #15 22 3 6 7 0.635 0.001 0.130
O1 C4 O2 C1 #3 7 3 6 22 -0.685 0.001 0.130
C1 C1_ C2_ C6_ #12 22 37 37 37 -1.984 0.003 0.035
C1 C1_ C6_ C2_ #8 22 37 37 37 1.986 0.003 0.035
C2_ C1_ C6_ C1 #3 37 37 37 22 -1.898 0.003 0.035
C1_ C2_ C3_ H2_ #21 37 37 37 5 0.072 0.000 0.015
C1_ C2_ H2_ C3_ #9 37 37 5 37 -0.070 0.000 0.015
C3_ C2_ H2_ C1_ #7 37 37 5 37 0.070 0.000 0.015
C2_ C3_ C4_ H3_ #22 37 37 37 5 0.172 0.000 0.015
C2_ C3_ H3_ C4_ #10 37 37 5 37 -0.168 0.000 0.015
C4_ C3_ H3_ C2_ #8 37 37 5 37 0.175 0.000 0.015
C3_ C4_ C5_ O4_ #17 37 37 37 6 0.310 0.000 0.048
C3_ C4_ O4_ C5_ #11 37 37 6 37 -0.336 0.000 0.048
C5_ C4_ O4_ C3_ #9 37 37 6 37 0.299 0.000 0.048
C4_ C5_ C6_ H5_ #23 37 37 37 5 0.170 0.000 0.015
C4_ C5_ H5_ C6_ #12 37 37 5 37 -0.168 0.000 0.015
C6_ C5_ H5_ C4_ #10 37 37 5 37 0.168 0.000 0.015
C1_ C6_ C5_ H6_ #24 37 37 37 5 -0.310 0.000 0.015
C1_ C6_ H6_ C5_ #11 37 37 5 37 0.306 0.000 0.015
C5_ C6_ H6_ C1_ #7 37 37 5 37 -0.301 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0132
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C2 #4 C1 #3 C3 12 22 22 22 0 -104.743 0.200 0.000 0.000 0.236
CL1 C2 #4 C1 #3 C4 12 22 22 3 0 148.945 0.125 0.000 0.000 0.236
CL1 C2 #4 C1 #3 C1_ 12 22 22 37 0 -0.017 0.236 0.000 0.000 0.236
CL1 C2 #4 C3 #5 C1 12 22 22 22 0 112.756 0.228 0.000 0.000 0.236
CL1 C2 #4 C3 #5 H31 12 22 22 5 0 3.294 0.234 0.000 0.000 0.236
CL1 C2 #4 C3 #5 H32 12 22 22 5 0 -139.424 0.180 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C3 12 22 22 22 0 105.189 0.202 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C4 12 22 22 3 0 -1.123 0.236 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C1_ 12 22 22 37 0 -150.084 0.117 0.000 0.000 0.236
CL2 C2 #4 C3 #5 C1 12 22 22 22 0 -112.081 0.226 0.000 0.000 0.236
CL2 C2 #4 C3 #5 H31 12 22 22 5 0 138.456 0.185 0.000 0.000 0.236
CL2 C2 #4 C3 #5 H32 12 22 22 5 0 -4.261 0.233 0.000 0.000 0.236
C1 C2 #4 C3 #5 H31 22 22 22 5 0 -109.463 0.218 0.000 0.000 0.236
C1 C2 #4 C3 #5 H32 22 22 22 5 0 107.820 0.213 0.000 0.000 0.236
C1 C4 #6 O2 #16 H2 22 3 6 24 0 -179.392 0.001 0.000 5.500 0.000
C1 C1_ #7 C2_ #8 C3_ 22 37 37 37 0 179.203 0.001 0.000 7.000 0.000
C1 C1_ #7 C2_ #8 H2_ 22 37 37 5 0 -0.714 0.001 0.000 7.000 0.000
C1 C1_ #7 C6_ #12 C5_ 22 37 37 37 0 -179.131 0.002 0.000 7.000 0.000
C1 C1_ #7 C6_ #12 H6_ 22 37 37 5 0 0.511 0.001 0.000 7.000 0.000
C2 C1 #3 C3 #5 H31 22 22 22 5 0 107.603 0.212 0.000 0.000 0.236
C2 C1 #3 C3 #5 H32 22 22 22 5 0 -108.880 0.217 0.000 0.000 0.236
C2 C1 #3 C4 #6 O1 22 22 3 7 0 105.240 0.716 0.000 0.400 0.400
C2 C1 #3 C4 #6 O2 22 22 3 6 0 -75.528 0.000 0.000 0.000 0.000
C2 C1 #3 C1_ #7 C2_ 22 22 37 37 0 64.749 0.000 0.000 0.000 0.000
C2 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -117.580 0.000 0.000 0.000 0.000
C2 C3 #5 C1 #3 C4 22 22 22 3 0 107.093 0.210 0.000 0.000 0.236
C2 C3 #5 C1 #3 C1_ 22 22 22 37 0 -111.595 0.225 0.000 0.000 0.236
C3 C1 #3 C4 #6 O1 22 22 3 7 0 38.471 0.269 0.000 0.400 0.400
C3 C1 #3 C4 #6 O2 22 22 3 6 0 -142.297 0.000 0.000 0.000 0.000
C3 C1 #3 C1_ #7 C2_ 22 22 37 37 0 132.785 0.000 0.000 0.000 0.000
C3 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -49.544 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #3 C4 22 22 22 3 0 -106.312 0.207 0.000 0.000 0.236
C3 C2 #4 C1 #3 C1_ 22 22 22 37 0 104.727 0.200 0.000 0.000 0.236
C4 C1 #3 C3 #5 H31 3 22 22 5 0 -145.305 0.147 0.000 0.000 0.236
C4 C1 #3 C3 #5 H32 3 22 22 5 0 -1.787 0.235 0.000 0.000 0.236
C4 C1 #3 C1_ #7 C2_ 3 22 37 37 0 -85.016 0.000 0.000 0.000 0.000
C4 C1 #3 C1_ #7 C6_ 3 22 37 37 0 92.655 0.000 0.000 0.000 0.000
C1_ C1 #3 C3 #5 H31 37 22 22 5 0 -3.992 0.233 0.000 0.000 0.236
C1_ C1 #3 C3 #5 H32 37 22 22 5 0 139.525 0.180 0.000 0.000 0.236
C1_ C1 #3 C4 #6 O1 37 22 3 7 0 -103.795 0.709 0.000 0.400 0.400
C1_ C1 #3 C4 #6 O2 37 22 3 6 0 75.437 0.000 0.000 0.000 0.000
C1_ C2_ #8 C3_ #9 C4_ 37 37 37 37 0 -0.597 0.001 0.000 7.000 0.000
C1_ C2_ #8 C3_ #9 H3_ 37 37 37 5 0 179.597 0.000 0.000 7.000 0.000
C1_ C6_ #12 C5_ #11 C4_ 37 37 37 37 0 0.467 0.000 0.000 7.000 0.000
C1_ C6_ #12 C5_ #11 H5_ 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000
C2_ C1_ #7 C6_ #12 C5_ 37 37 37 37 0 -1.359 0.004 0.000 7.000 0.000
C2_ C1_ #7 C6_ #12 H6_ 37 37 37 5 0 178.283 0.006 0.000 7.000 0.000
C2_ C3_ #9 C4_ #10 C5_ 37 37 37 37 0 -0.356 0.000 0.000 7.000 0.000
C2_ C3_ #9 C4_ #10 O4_ 37 37 37 6 0 -179.972 0.000 0.000 7.000 0.000
C3_ C2_ #8 C1_ #7 C6_ 37 37 37 37 0 1.428 0.004 0.000 7.000 0.000
C3_ C4_ #10 C5_ #11 C6_ 37 37 37 37 0 0.420 0.000 0.000 7.000 0.000
C3_ C4_ #10 C5_ #11 H5_ 37 37 37 5 0 -179.384 0.001 0.000 7.000 0.000
C3_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 -1.572 0.003 0.000 4.382 0.000
C4_ C3_ #9 C2_ #8 H2_ 37 37 37 5 0 179.321 0.001 0.000 7.000 0.000
C4_ C5_ #11 C6_ #12 H6_ 37 37 37 5 0 -179.180 0.001 0.000 7.000 0.000
C4_ O4_ #17 C7_ #13 C8_ 37 6 1 1 0 -179.131 0.000 0.000 0.000 0.200
C4_ O4_ #17 C7_ #13 H71 37 6 1 5 0 -60.051 0.000 0.000 0.000 0.106
C4_ O4_ #17 C7_ #13 H72 37 6 1 5 0 61.836 0.000 0.000 0.000 0.106
C5_ C4_ #10 C3_ #9 H3_ 37 37 37 5 0 179.442 0.001 0.000 7.000 0.000
C5_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 178.798 0.002 0.000 4.382 0.000
C6_ C1_ #7 C2_ #8 H2_ 37 37 37 5 0 -178.489 0.005 0.000 7.000 0.000
C6_ C5_ #11 C4_ #10 O4_ 37 37 37 6 0 -179.921 0.000 0.000 7.000 0.000
O1 C4 #6 O2 #16 H2 7 3 6 24 0 -0.140 1.604 1.662 6.152 -0.058
O4_ C4_ #10 C3_ #9 H3_ 6 37 37 5 0 -0.174 0.000 0.000 7.000 0.000
O4_ C4_ #10 C5_ #11 H5_ 6 37 37 5 0 0.274 0.000 0.000 7.000 0.000
O4_ C7_ #13 C8_ #14 H81 6 1 1 5 0 -179.974 0.000 -0.654 1.072 0.279
O4_ C7_ #13 C8_ #14 H82 6 1 1 5 0 59.165 0.296 -0.654 1.072 0.279
O4_ C7_ #13 C8_ #14 H83 6 1 1 5 0 -59.112 0.295 -0.654 1.072 0.279
H2_ C2_ #8 C3_ #9 H3_ 5 37 37 5 0 -0.484 0.001 0.000 7.000 0.000
H5_ C5_ #11 C6_ #12 H6_ 5 37 37 5 0 0.624 0.001 0.000 7.000 0.000
H71 C7_ #13 C8_ #14 H81 5 1 1 5 0 60.121 -0.829 0.284 -1.386 0.314
H71 C7_ #13 C8_ #14 H82 5 1 1 5 0 -60.739 -0.843 0.284 -1.386 0.314
H71 C7_ #13 C8_ #14 H83 5 1 1 5 0 -179.016 0.000 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H81 5 1 1 5 0 -60.154 -0.830 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H82 5 1 1 5 0 178.986 0.000 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H83 5 1 1 5 0 60.709 -0.843 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.4805
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.668 24.151 56.159 -32.008 -45.368 0.549
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 CL1 #1 4.152 -0.132 0.095 -0.227 -9.700 4.038 0.136
C4 #6 CL2 #2 3.120 1.408 2.861 -1.453 -12.859 4.038 0.136
C1_ #7 CL1 #1 3.240 1.171 2.513 -1.342 0.551 4.142 0.136
C1_ #7 CL2 #2 4.226 -0.134 0.106 -0.239 0.424 4.142 0.136
C2_ #8 CL1 #1 3.425 0.428 1.366 -0.938 3.258 4.142 0.136
C2_ #8 CL2 #2 4.744 -0.089 0.023 -0.112 2.362 4.142 0.136
C2_ #8 C2 #4 3.337 0.285 0.791 -0.506 -5.015 4.095 0.067
C2_ #8 C3 #5 3.780 -0.043 0.183 -0.226 1.951 4.095 0.067
C2_ #8 C4 #6 3.363 0.244 0.726 -0.482 -7.882 4.095 0.067
C3_ #9 CL1 #1 4.476 -0.114 0.050 -0.164 2.501 4.142 0.136
C3_ #9 C1 #3 3.860 -0.056 0.141 -0.197 -0.306 4.095 0.067
C3_ #9 C2 #4 4.659 -0.045 0.012 -0.057 -4.809 4.095 0.067
C3_ #9 C4 #6 4.618 -0.047 0.014 -0.061 -7.683 4.095 0.067
C4_ #10 C1 #3 4.373 -0.058 0.029 -0.087 0.198 4.095 0.067
C4_ #10 C1_ #7 2.842 3.355 5.019 -1.665 -0.227 4.193 0.068
C5_ #11 C1 #3 3.854 -0.055 0.144 -0.199 -0.306 4.095 0.067
C5_ #11 C3 #5 4.497 -0.053 0.020 -0.072 2.191 4.095 0.067
C5_ #11 C4 #6 4.659 -0.045 0.012 -0.057 -7.617 4.095 0.067
C5_ #11 C2_ #8 2.771 4.306 6.263 -1.957 1.987 4.193 0.068
C6_ #12 CL1 #1 4.226 -0.134 0.105 -0.239 2.648 4.142 0.136
C6_ #12 C2 #4 3.731 -0.031 0.214 -0.246 -4.492 4.095 0.067
C6_ #12 C3 #5 3.154 0.722 1.448 -0.727 2.332 4.095 0.067
C6_ #12 C4 #6 3.426 0.160 0.587 -0.427 -7.737 4.095 0.067
C6_ #12 C3_ #9 2.783 4.129 6.032 -1.903 1.978 4.193 0.068
C7_ #13 C2_ #8 4.242 -0.063 0.040 -0.102 -3.249 4.075 0.067
C7_ #13 C3_ #9 2.843 2.441 3.802 -1.361 -3.616 4.075 0.067
C7_ #13 C5_ #11 3.632 -0.003 0.278 -0.282 -2.841 4.075 0.067
C8_ #14 C3_ #9 4.339 -0.059 0.030 -0.088 0.000 4.075 0.067
C8_ #14 C4_ #10 3.663 -0.015 0.252 -0.267 0.000 4.075 0.067
C8_ #14 C5_ #11 4.698 -0.042 0.010 -0.052 0.000 4.075 0.067
O1 #15 CL2 #2 3.795 -0.128 0.152 -0.280 11.190 3.845 0.128
O1 #15 C2 #4 3.442 -0.031 0.209 -0.240 -18.481 3.776 0.066
O1 #15 C3 #5 2.991 0.461 1.056 -0.595 9.336 3.776 0.066
O1 #15 C1_ #7 3.396 0.045 0.353 -0.308 1.318 3.916 0.061
O1 #15 C2_ #8 4.399 -0.043 0.013 -0.057 6.381 3.916 0.061
O1 #15 C6_ #12 3.908 -0.061 0.062 -0.123 7.174 3.916 0.061
O2 #16 CL1 #1 4.508 -0.078 0.018 -0.096 10.763 3.866 0.132
O2 #16 CL2 #2 3.351 0.099 0.768 -0.668 14.425 3.866 0.132
O2 #16 C2 #4 3.163 0.181 0.623 -0.442 -22.905 3.799 0.067
O2 #16 C3 #5 3.672 -0.064 0.103 -0.168 8.698 3.799 0.067
O2 #16 C1_ #7 3.119 0.437 1.004 -0.567 1.635 3.936 0.063
O2 #16 C2_ #8 3.393 0.060 0.389 -0.329 9.404 3.936 0.063
O2 #16 C6_ #12 4.225 -0.054 0.025 -0.079 7.573 3.936 0.063
O4_ #17 C1_ #7 4.204 -0.055 0.027 -0.081 0.906 3.936 0.063
O4_ #17 C2_ #8 3.713 -0.053 0.131 -0.184 3.599 3.936 0.063
O4_ #17 C6_ #12 3.627 -0.039 0.174 -0.213 3.683 3.936 0.063
H2 #18 C1 #3 3.185 -0.031 0.051 -0.082 1.232 3.299 0.033
H2 #18 O1 #15 2.236 -0.010 0.058 -0.068 -31.056 2.443 0.019
H31 #19 CL1 #1 2.861 0.565 1.134 -0.570 -1.945 3.713 0.053
H31 #19 CL2 #2 3.674 -0.052 0.060 -0.112 -1.520 3.713 0.053
H31 #19 C4 #6 3.492 -0.026 0.045 -0.071 5.063 3.633 0.027
H31 #19 C1_ #7 2.788 0.495 0.856 -0.360 -0.281 3.793 0.025
H31 #19 C2_ #8 3.963 -0.023 0.014 -0.037 -1.241 3.793 0.025
H31 #19 C6_ #12 2.956 0.222 0.470 -0.247 -1.657 3.793 0.025
H32 #20 CL1 #1 3.682 -0.053 0.058 -0.111 -1.517 3.713 0.053
H32 #20 CL2 #2 2.878 0.516 1.063 -0.547 -1.933 3.713 0.053
H32 #20 C4 #6 2.739 0.399 0.740 -0.342 6.429 3.633 0.027
H32 #20 C1_ #7 3.501 -0.016 0.067 -0.083 -0.224 3.793 0.025
H32 #20 C6_ #12 3.919 -0.024 0.016 -0.040 -1.255 3.793 0.025
H32 #20 O1 #15 2.745 0.087 0.317 -0.230 -6.773 3.280 0.036
H2_ #21 CL1 #1 3.234 0.031 0.289 -0.258 -3.448 3.713 0.053
H2_ #21 C1 #3 2.767 0.347 0.667 -0.320 0.424 3.633 0.027
H2_ #21 C2 #4 3.209 0.005 0.128 -0.123 6.948 3.633 0.027
H2_ #21 C4 #6 3.399 -0.021 0.064 -0.085 10.399 3.633 0.027
H2_ #21 C4_ #10 3.396 -0.004 0.097 -0.101 0.894 3.793 0.025
H2_ #21 C5_ #11 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025
H2_ #21 C6_ #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H2_ #21 O2 #16 3.075 -0.023 0.094 -0.117 -10.360 3.325 0.035
H3_ #22 C1_ #7 3.416 -0.007 0.091 -0.097 -0.345 3.793 0.025
H3_ #22 C5_ #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H3_ #22 C6_ #12 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025
H3_ #22 C7_ #13 2.583 0.752 1.231 -0.479 5.297 3.599 0.028
H3_ #22 O4_ #17 2.779 0.086 0.313 -0.226 -4.787 3.325 0.035
H3_ #22 H2_ #21 2.430 0.085 0.244 -0.159 2.260 2.970 0.022
H5_ #23 C1_ #7 3.423 -0.007 0.088 -0.096 -0.344 3.793 0.025
H5_ #23 C2_ #8 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025
H5_ #23 C3_ #9 3.387 -0.002 0.101 -0.103 -1.631 3.793 0.025
H5_ #23 O4_ #17 2.522 0.472 0.895 -0.423 -5.265 3.325 0.035
H6_ #24 C1 #3 2.775 0.333 0.648 -0.314 0.423 3.633 0.027
H6_ #24 C2 #4 3.921 -0.023 0.010 -0.033 5.702 3.633 0.027
H6_ #24 C3 #5 2.941 0.132 0.349 -0.216 -3.331 3.633 0.027
H6_ #24 C4 #6 3.518 -0.026 0.041 -0.068 10.051 3.633 0.027
H6_ #24 C2_ #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6_ #24 C3_ #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6_ #24 C4_ #10 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025
H6_ #24 H31 #19 2.651 -0.002 0.089 -0.090 1.844 2.970 0.022
H6_ #24 H5_ #23 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H71 #25 C3_ #9 2.810 0.448 0.790 -0.342 0.000 3.793 0.025
H71 #25 C4_ #10 2.682 0.779 1.240 -0.461 0.000 3.793 0.025
H71 #25 C5_ #11 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025
H71 #25 H3_ #22 2.370 0.134 0.320 -0.187 0.000 2.970 0.022
H72 #26 C3_ #9 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H72 #26 C4_ #10 2.693 0.742 1.191 -0.449 0.000 3.793 0.025
H72 #26 C5_ #11 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025
H72 #26 H3_ #22 2.353 0.150 0.346 -0.195 0.000 2.970 0.022
H81 #27 O4_ #17 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H81 #27 H71 #25 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H81 #27 H72 #26 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #28 C4_ #10 3.934 -0.023 0.015 -0.039 0.000 3.793 0.025
H82 #28 O4_ #17 2.638 0.241 0.558 -0.317 0.000 3.325 0.035
H82 #28 H71 #25 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #28 H72 #26 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022
H83 #29 C4_ #10 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H83 #29 O4_ #17 2.637 0.242 0.559 -0.317 0.000 3.325 0.035
H83 #29 H71 #25 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H83 #29 H72 #26 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOWDEY
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C1 #2 3 N1 #3 9 C2 #4 2
C3 #5 2 C4 #6 3 N2 #7 40 S1 #8 15
C5 #9 1 C6 #10 4 N3 #11 42 O2 #12 7
H1 #13 28 H2 #14 28 H3 #15 5 H4 #16 5
H5 #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O C1 #2 C=N N1 #3 N=C C2 #4 C=C
C3 #5 C=C C4 #6 COO N2 #7 NC=N S1 #8 S
C5 #9 CR C6 #10 CSP N3 #11 NSP O2 #12 O=CO
H1 #13 HNCN H2 #14 HNCN H3 #15 HC H4 #16 HC
H5 #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.300 C1 #2 0.650 N1 #3 -0.621 C2 #4 0.272
C3 #5 0.079 C4 #6 0.706 N2 #7 -0.850 S1 #8 -0.331
C5 #9 0.230 C6 #10 0.492 N3 #11 -0.557 O2 #12 -0.570
H1 #13 0.400 H2 #14 0.400 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 S1 #8 0.000
C5 #9 0.000 C6 #10 0.000 N3 #11 0.000 O2 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -104.77712
Bond Stretching 1.07484
Angle Bending 12.25313
Out-of-Plane Bending -0.65793
Stretch-Bend -0.78842
Bond Torsion
Rotatable Bonds 3.34005
Ring Bonds -0.13376
Total Torsion 3.20629
Nonbonded
vdW Repulsion 30.92723
vdW Attraction -15.41975
Net vdW 15.50747
Electrostatic -135.37250
RMS gradient = 2.35E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 6 3 0 1.341 1.355 -0.014 0.082 5.801
O1 #1 C4 #6 6 3 0 1.350 1.355 -0.005 0.009 5.801
C1 #2 N1 #3 3 9 0 1.286 1.290 -0.004 0.011 10.077
C1 #2 N2 #7 3 40 0 1.353 1.370 -0.017 0.128 6.110
N1 #3 C2 #4 9 2 1 1.371 1.360 0.011 0.052 6.385
C2 #4 C3 #5 2 2 0 1.344 1.333 0.011 0.077 9.505
C2 #4 S1 #8 2 15 0 1.770 1.720 0.050 0.643 3.896
C3 #5 C4 #6 2 3 1 1.463 1.468 -0.005 0.008 4.565
C3 #5 C6 #10 2 4 1 1.420 1.415 0.005 0.010 5.657
C4 #6 O2 #12 3 7 0 1.227 1.222 0.005 0.027 12.950
N2 #7 H1 #13 40 28 0 1.013 1.018 -0.005 0.011 6.576
N2 #7 H2 #14 40 28 0 1.013 1.018 -0.005 0.013 6.576
S1 #8 C5 #9 15 1 0 1.807 1.805 0.002 0.001 2.893
C5 #9 H3 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H4 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H5 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 N3 #11 4 42 0 1.161 1.160 0.001 0.002 16.582
TOTAL BOND STRAIN ENERGY = 1.0748
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 3 0 118.513 110.067 8.446 2.141 1.455
O1 C1 #2 N1 6 3 9 0 125.751 119.478 6.273 1.052 1.275
O1 C1 #2 N2 6 3 40 0 111.697 113.565 -1.868 0.106 1.371
N1 C1 #2 N2 9 3 40 0 122.547 128.078 -5.531 0.588 0.844
C1 N1 #3 C2 3 9 2 1 118.150 109.856 8.294 1.765 1.242
N1 C2 #4 C3 9 2 2 1 121.993 123.536 -1.543 0.051 0.960
N1 C2 #4 S1 9 2 15 1 118.924 127.574 -8.650 1.591 0.915
C3 C2 #4 S1 2 2 15 0 119.082 121.553 -2.471 0.127 0.931
C2 C3 #5 C4 2 2 3 1 117.142 111.297 5.845 0.391 0.545
C2 C3 #5 C6 2 2 4 1 125.114 121.053 4.061 0.317 0.902
C4 C3 #5 C6 3 2 4 2 117.744 119.739 -1.995 0.078 0.878
O1 C4 #6 C3 6 3 2 1 118.442 106.510 11.932 2.667 0.932
O1 C4 #6 O2 6 3 7 0 120.097 124.425 -4.328 0.489 1.155
C3 C4 #6 O2 2 3 7 1 121.460 122.623 -1.163 0.028 0.936
C1 N2 #7 H1 3 40 28 0 114.472 114.808 -0.336 0.002 0.700
C1 N2 #7 H2 3 40 28 0 115.911 114.808 1.103 0.019 0.700
H1 N2 #7 H2 28 40 28 0 114.780 109.160 5.620 0.372 0.560
C2 S1 #8 C5 2 15 1 0 101.662 97.853 3.809 0.409 1.321
S1 C5 #9 H3 15 1 5 0 108.989 109.609 -0.620 0.005 0.576
S1 C5 #9 H4 15 1 5 0 110.816 109.609 1.207 0.018 0.576
S1 C5 #9 H5 15 1 5 0 110.846 109.609 1.237 0.019 0.576
H3 C5 #9 H4 5 1 5 0 108.234 108.836 -0.602 0.004 0.516
H3 C5 #9 H5 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H4 C5 #9 H5 5 1 5 0 109.695 108.836 0.859 0.008 0.516
C3 C6 #10 N3 2 4 42 1 179.607 180.000 -0.393 0.002 0.474
TOTAL ANGLE STRAIN ENERGY = 12.2531
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 3 0 118.513 8.446 -0.014 -0.088 0.300
C4 O1 #1 C1 3 6 3 0 118.513 8.446 -0.005 -0.030 0.300
O1 C1 #2 N1 6 3 9 0 125.751 6.273 -0.014 -0.065 0.300
N1 C1 #2 O1 9 3 6 0 125.751 6.273 -0.004 -0.018 0.300
O1 C1 #2 N2 6 3 40 0 111.697 -1.868 -0.014 0.019 0.300
N2 C1 #2 O1 40 3 6 0 111.697 -1.868 -0.017 0.024 0.300
N1 C1 #2 N2 9 3 40 0 122.547 -5.531 -0.004 0.036 0.680
N2 C1 #2 N1 40 3 9 0 122.547 -5.531 -0.017 0.061 0.260
C1 N1 #3 C2 3 9 2 1 118.150 8.294 -0.004 -0.024 0.300
C2 N1 #3 C1 2 9 3 1 118.150 8.294 0.011 0.067 0.300
N1 C2 #4 C3 9 2 2 2 121.993 -1.543 0.011 -0.013 0.300
C3 C2 #4 N1 2 2 9 2 121.993 -1.543 0.011 -0.012 0.300
N1 C2 #4 S1 9 2 15 1 118.924 -8.650 0.011 -0.070 0.300
S1 C2 #4 N1 15 2 9 1 118.924 -8.650 0.050 -0.547 0.500
C3 C2 #4 S1 2 2 15 0 119.082 -2.471 0.011 -0.020 0.300
S1 C2 #4 C3 15 2 2 0 119.082 -2.471 0.050 -0.156 0.500
C2 C3 #5 C4 2 2 3 2 117.142 5.845 0.011 0.024 0.155
C4 C3 #5 C2 3 2 2 2 117.142 5.845 -0.005 -0.008 0.112
C2 C3 #5 C6 2 2 4 2 125.114 4.061 0.011 0.033 0.300
C6 C3 #5 C2 4 2 2 2 125.114 4.061 0.005 0.016 0.300
C4 C3 #5 C6 3 2 4 3 117.744 -1.995 -0.005 0.007 0.300
C6 C3 #5 C4 4 2 3 3 117.744 -1.995 0.005 -0.008 0.300
O1 C4 #6 C3 6 3 2 1 118.442 11.932 -0.005 -0.067 0.473
C3 C4 #6 O1 2 3 6 1 118.442 11.932 -0.005 -0.063 0.429
O1 C4 #6 O2 6 3 7 0 120.097 -4.328 -0.005 0.025 0.494
O2 C4 #6 O1 7 3 6 0 120.097 -4.328 0.005 -0.034 0.578
C3 C4 #6 O2 2 3 7 1 121.460 -1.163 -0.005 0.003 0.214
O2 C4 #6 C3 7 3 2 1 121.460 -1.163 0.005 -0.013 0.794
C1 N2 #7 H1 3 40 28 0 114.472 -0.336 -0.017 0.003 0.228
H1 N2 #7 C1 28 40 3 0 114.472 -0.336 -0.005 0.000 0.104
C1 N2 #7 H2 3 40 28 0 115.911 1.103 -0.017 -0.011 0.228
H2 N2 #7 C1 28 40 3 0 115.911 1.103 -0.005 -0.002 0.104
H1 N2 #7 H2 28 40 28 0 114.780 5.620 -0.005 -0.006 0.094
H2 N2 #7 H1 28 40 28 0 114.780 5.620 -0.005 -0.007 0.094
C2 S1 #8 C5 2 15 1 0 101.662 3.809 0.050 0.144 0.300
C5 S1 #8 C2 1 15 2 0 101.662 3.809 0.002 0.006 0.300
S1 C5 #9 H3 15 1 5 0 108.989 -0.620 0.002 -0.001 0.255
H3 C5 #9 S1 5 1 15 0 108.989 -0.620 0.001 0.000 0.018
S1 C5 #9 H4 15 1 5 0 110.816 1.207 0.002 0.002 0.255
H4 C5 #9 S1 5 1 15 0 110.816 1.207 0.001 0.000 0.018
S1 C5 #9 H5 15 1 5 0 110.846 1.237 0.002 0.002 0.255
H5 C5 #9 S1 5 1 15 0 110.846 1.237 0.001 0.000 0.018
H3 C5 #9 H4 5 1 5 0 108.234 -0.602 0.001 0.000 0.115
H4 C5 #9 H3 5 1 5 0 108.234 -0.602 0.001 0.000 0.115
H3 C5 #9 H5 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H5 C5 #9 H3 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H4 C5 #9 H5 5 1 5 0 109.695 0.859 0.001 0.000 0.115
H5 C5 #9 H4 5 1 5 0 109.695 0.859 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7884
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N2 #7 6 3 9 40 0.685 0.001 0.130
O1 C1 N2 N1 #3 6 3 40 9 -0.599 0.001 0.130
N1 C1 N2 O1 #1 9 3 40 6 0.660 0.001 0.130
N1 C2 C3 S1 #8 9 2 2 15 0.303 0.000 0.020
N1 C2 S1 C3 #5 9 2 15 2 -0.294 0.000 0.020
C3 C2 S1 N1 #3 2 2 15 9 0.294 0.000 0.020
C2 C3 C4 C6 #10 2 2 3 4 0.142 0.000 0.020
C2 C3 C6 C4 #6 2 2 4 3 -0.154 0.000 0.020
C4 C3 C6 C2 #4 3 2 4 2 0.143 0.000 0.020
O1 C4 C3 O2 #12 6 3 2 7 -0.288 0.000 0.127
O1 C4 O2 C3 #5 6 3 7 2 0.293 0.000 0.127
C3 C4 O2 O1 #1 2 3 7 6 -0.297 0.000 0.127
C1 N2 H1 H2 #14 3 40 28 28 37.719 -0.218 -0.007
C1 N2 H2 H1 #13 3 40 28 28 -38.247 -0.224 -0.007
H1 N2 H2 C1 #2 28 40 28 3 37.828 -0.220 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6579
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 6 3 9 2 0 1.095 0.006 0.000 16.000 0.000
O1 C1 #2 N2 #7 H1 6 3 40 28 0 160.635 0.429 0.000 3.900 0.000
O1 C1 #2 N2 #7 H2 6 3 40 28 0 23.491 0.620 0.000 3.900 0.000
O1 C4 #6 C3 #5 C2 6 3 2 2 1 0.288 -0.143 -0.143 1.466 0.000
O1 C4 #6 C3 #5 C6 6 3 2 4 1 -179.872 0.000 0.000 2.500 0.000
C1 O1 #1 C4 #6 C3 3 6 3 2 2 0.134 0.000 0.000 5.500 0.000
C1 O1 #1 C4 #6 O2 3 6 3 7 0 179.801 0.000 0.700 6.500 -0.400
C1 N1 #3 C2 #4 C3 3 9 2 2 1 -0.581 0.000 0.000 1.800 0.000
C1 N1 #3 C2 #4 S1 3 9 2 15 1 179.765 0.000 0.000 1.800 0.000
N1 C1 #2 O1 #1 C4 9 3 6 3 0 -0.874 0.001 0.000 5.500 0.000
N1 C1 #2 N2 #7 H1 9 3 40 28 0 -18.655 1.579 1.496 4.369 -0.417
N1 C1 #2 N2 #7 H2 9 3 40 28 0 -155.799 0.654 1.496 4.369 -0.417
N1 C2 #4 C3 #5 C4 9 2 2 3 0 -0.072 0.000 0.000 12.000 0.000
N1 C2 #4 C3 #5 C6 9 2 2 4 0 -179.899 0.000 0.000 12.000 0.000
N1 C2 #4 S1 #8 C5 9 2 15 1 2 -8.217 0.029 0.000 1.423 0.000
C2 N1 #3 C1 #2 N2 2 9 3 40 0 -179.718 0.000 0.000 16.000 0.000
C2 C3 #5 C4 #6 O2 2 2 3 7 1 -179.374 0.000 0.362 1.978 0.000
C2 S1 #8 C5 #9 H3 2 15 1 5 0 -178.136 0.001 0.000 0.000 0.400
C2 S1 #8 C5 #9 H4 2 15 1 5 0 -59.134 0.000 0.000 0.000 0.400
C2 S1 #8 C5 #9 H5 2 15 1 5 0 62.910 0.002 0.000 0.000 0.400
C3 C2 #4 S1 #8 C5 2 2 15 1 0 172.119 0.027 0.000 1.423 0.000
C4 O1 #1 C1 #2 N2 3 6 3 40 0 179.863 0.000 0.000 5.500 0.000
C4 C3 #5 C2 #4 S1 3 2 2 15 0 179.581 0.001 0.000 12.000 0.000
S1 C2 #4 C3 #5 C6 15 2 2 4 0 -0.246 0.000 0.000 12.000 0.000
C6 C3 #5 C4 #6 O2 4 2 3 7 1 0.465 0.000 0.000 2.500 0.000
TOTAL TORSION STRAIN ENERGY = 3.2063
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-116.525 15.507 30.927 -15.420 -135.373 3.340
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.719 2.548 3.911 -1.363 -7.339 3.936 0.063
C3 #5 C1 #2 2.690 4.498 6.505 -2.007 4.692 4.095 0.067
C4 #6 N1 #3 2.741 2.283 3.611 -1.328 -39.100 3.892 0.069
N2 #7 C2 #4 3.550 0.029 0.352 -0.323 -15.996 4.055 0.068
N2 #7 C3 #5 4.040 -0.068 0.071 -0.139 -5.480 4.055 0.068
N2 #7 C4 #6 3.486 0.008 0.316 -0.308 -42.242 3.938 0.070
S1 #8 O1 #1 4.489 -0.089 0.031 -0.120 7.265 4.057 0.117
S1 #8 C1 #2 3.903 -0.093 0.324 -0.417 -13.556 4.198 0.129
S1 #8 C4 #6 4.045 -0.123 0.207 -0.330 -14.204 4.198 0.129
S1 #8 N2 #7 5.027 -0.064 0.011 -0.075 18.404 4.162 0.130
C5 #9 C1 #2 4.132 -0.063 0.039 -0.103 11.872 3.961 0.068
C5 #9 N1 #3 2.864 1.271 2.239 -0.968 -12.209 3.867 0.069
C5 #9 C3 #5 4.050 -0.067 0.072 -0.138 1.109 4.075 0.067
C6 #10 O1 #1 3.692 -0.054 0.131 -0.185 -9.825 3.909 0.064
C6 #10 C1 #2 4.108 -0.067 0.060 -0.127 25.543 4.073 0.067
C6 #10 N1 #3 3.706 -0.047 0.170 -0.217 -20.262 3.991 0.067
C6 #10 S1 #8 3.046 3.807 6.166 -2.359 -13.105 4.268 0.133
N3 #11 C2 #4 3.527 0.043 0.379 -0.337 -10.550 4.055 0.068
N3 #11 C4 #6 3.513 -0.005 0.289 -0.293 -27.477 3.938 0.070
N3 #11 S1 #8 3.726 -0.019 0.516 -0.535 16.216 4.162 0.130
O2 #12 C1 #2 3.437 -0.029 0.213 -0.243 -26.464 3.776 0.066
O2 #12 N1 #3 3.968 -0.059 0.025 -0.084 29.253 3.655 0.072
O2 #12 C2 #4 3.523 -0.015 0.228 -0.243 -10.807 3.916 0.061
O2 #12 C6 #10 2.773 1.783 2.883 -1.100 -24.748 3.889 0.062
O2 #12 N3 #11 3.535 -0.062 0.132 -0.194 29.415 3.717 0.070
H1 #13 N1 #3 2.491 -0.017 0.025 -0.042 -24.343 2.561 0.018
H2 #14 O1 #1 2.356 -0.017 0.034 -0.051 -12.420 2.469 0.019
H3 #15 C2 #4 3.743 -0.024 0.029 -0.054 0.000 3.793 0.025
H4 #16 N1 #3 2.798 0.177 0.438 -0.261 0.000 3.489 0.031
H4 #16 C2 #4 2.958 0.220 0.466 -0.246 0.000 3.793 0.025
H5 #17 N1 #3 2.743 0.246 0.542 -0.296 0.000 3.489 0.031
H5 #17 C2 #4 2.993 0.183 0.412 -0.228 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOXXAP
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 N1 #4 34
N2 #5 67 N3 #6 9 O1 #7 32 O2 #8 32
O3 #9 32 O4 #10 6 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 36 H5 #15 36 H6 #16 36
H7 #17 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR N1 #4 NR+
N2 #5 N2OX N3 #6 N=N O1 #7 O2CM O2 #8 O2CM
O3 #9 OXN O4 #10 -O- H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HNR+ H5 #15 HNR+ H6 #16 HNR+
H7 #17 HO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.397 C3 #3 0.099 N1 #4 -0.853
N2 #5 0.741 N3 #6 -0.270 O1 #7 -0.900 O2 #8 -0.900
O3 #9 -0.633 O4 #10 -0.337 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.450 H5 #15 0.450 H6 #16 0.450
H7 #17 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 1.000
N2 #5 0.000 N3 #6 0.000 O1 #7 -0.500 O2 #8 -0.500
O3 #9 0.000 O4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -15.64479
Bond Stretching 1.45988
Angle Bending 4.87422
Out-of-Plane Bending 0.00426
Stretch-Bend 0.01064
Bond Torsion
Rotatable Bonds 2.57338
Ring Bonds 0.00000
Total Torsion 2.57338
Nonbonded
vdW Repulsion 33.12585
vdW Attraction -15.84521
Net vdW 17.28064
Electrostatic -41.84782
RMS gradient = 1.04E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.544 1.510 0.034 0.302 3.830
C1 #1 O1 #7 41 32 0 1.272 1.261 0.011 0.080 9.756
C1 #1 O2 #8 41 32 0 1.249 1.261 -0.012 0.104 9.756
C2 #2 C3 #3 1 1 0 1.521 1.508 0.013 0.052 4.258
C2 #2 N1 #4 1 34 0 1.521 1.480 0.041 0.431 3.844
C2 #2 H1 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #3 N2 #5 1 67 0 1.469 1.459 0.010 0.030 4.188
C3 #3 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 H3 #13 1 5 0 1.096 1.093 0.003 0.004 4.766
N1 #4 H4 #14 34 36 0 1.045 1.028 0.017 0.118 6.163
N1 #4 H5 #15 34 36 0 1.033 1.028 0.005 0.010 6.163
N1 #4 H6 #16 34 36 0 1.021 1.028 -0.007 0.019 6.163
N2 #5 N3 #6 67 9 0 1.275 1.258 0.017 0.137 6.752
N2 #5 O3 #9 67 32 0 1.284 1.269 0.015 0.130 7.926
N3 #6 O4 #10 9 6 0 1.406 1.395 0.011 0.036 4.491
O4 #10 H7 #17 6 21 0 0.974 0.972 0.002 0.003 7.794
TOTAL BOND STRAIN ENERGY = 1.4599
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 110.024 114.689 -4.665 0.596 1.209
C2 C1 #1 O2 1 41 32 0 116.882 114.689 2.193 0.126 1.209
O1 C1 #1 O2 32 41 32 0 133.094 130.600 2.494 0.158 1.181
C1 C2 #2 C3 41 1 1 0 103.838 98.422 5.416 0.204 0.330
C1 C2 #2 N1 41 1 34 0 109.535 112.238 -2.703 0.171 1.048
C1 C2 #2 H1 41 1 5 0 112.378 108.904 3.474 0.136 0.525
C3 C2 #2 N1 1 1 34 0 110.982 106.493 4.489 0.504 1.179
C3 C2 #2 H1 1 1 5 0 113.303 110.549 2.754 0.104 0.636
N1 C2 #2 H1 34 1 5 0 106.833 106.224 0.609 0.007 0.872
C2 C3 #3 N2 1 1 67 0 106.665 104.557 2.108 0.117 1.216
C2 C3 #3 H2 1 1 5 0 112.408 110.549 1.859 0.048 0.636
C2 C3 #3 H3 1 1 5 0 112.757 110.549 2.208 0.067 0.636
N2 C3 #3 H2 67 1 5 0 108.984 106.474 2.510 0.099 0.732
N2 C3 #3 H3 67 1 5 0 107.386 106.474 0.912 0.013 0.732
H2 C3 #3 H3 5 1 5 0 108.457 108.836 -0.379 0.002 0.516
C2 N1 #4 H4 1 34 36 0 102.793 111.206 -8.413 0.946 0.576
C2 N1 #4 H5 1 34 36 0 112.819 111.206 1.613 0.033 0.576
C2 N1 #4 H6 1 34 36 0 111.316 111.206 0.110 0.000 0.576
H4 N1 #4 H5 36 34 36 0 112.210 107.787 4.423 0.240 0.578
H4 N1 #4 H6 36 34 36 0 104.849 107.787 -2.938 0.112 0.578
H5 N1 #4 H6 36 34 36 0 112.200 107.787 4.413 0.239 0.578
C3 N2 #5 N3 1 67 9 0 115.795 115.581 0.214 0.001 1.178
C3 N2 #5 O3 1 67 32 0 117.117 119.589 -2.472 0.168 1.233
N3 N2 #5 O3 9 67 32 0 127.079 125.531 1.548 0.069 1.325
N2 N3 #6 O4 67 9 6 0 109.296 105.043 4.253 0.690 1.794
N3 O4 #10 H7 9 6 21 0 102.611 101.592 1.019 0.025 1.115
TOTAL ANGLE STRAIN ENERGY = 4.8742
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 110.024 -4.665 0.034 -0.202 0.503
O1 C1 #1 C2 32 41 1 0 110.024 -4.665 0.011 -0.119 0.943
C2 C1 #1 O2 1 41 32 0 116.882 2.193 0.034 0.095 0.503
O2 C1 #1 C2 32 41 1 0 116.882 2.193 -0.012 -0.063 0.943
O1 C1 #1 O2 32 41 32 0 133.094 2.494 0.011 0.044 0.652
O2 C1 #1 O1 32 41 32 0 133.094 2.494 -0.012 -0.049 0.652
C1 C2 #2 C3 41 1 1 0 103.838 5.416 0.034 0.024 0.051
C3 C2 #2 C1 1 1 41 0 103.838 5.416 0.013 0.022 0.122
C1 C2 #2 N1 41 1 34 0 109.535 -2.703 0.034 -0.070 0.300
N1 C2 #2 C1 34 1 41 0 109.535 -2.703 0.041 -0.084 0.300
C1 C2 #2 H1 41 1 5 0 112.378 3.474 0.034 0.035 0.118
H1 C2 #2 C1 5 1 41 0 112.378 3.474 0.001 0.001 0.093
C3 C2 #2 N1 1 1 34 0 110.982 4.489 0.013 0.035 0.236
N1 C2 #2 C3 34 1 1 0 110.982 4.489 0.041 0.202 0.436
C3 C2 #2 H1 1 1 5 0 113.303 2.754 0.013 0.021 0.227
H1 C2 #2 C3 5 1 1 0 113.303 2.754 0.001 0.001 0.070
N1 C2 #2 H1 34 1 5 0 106.833 0.609 0.041 0.022 0.342
H1 C2 #2 N1 5 1 34 0 106.833 0.609 0.001 0.000 -0.003
C2 C3 #3 N2 1 1 67 0 106.665 2.108 0.013 0.021 0.300
N2 C3 #3 C2 67 1 1 0 106.665 2.108 0.010 0.016 0.300
C2 C3 #3 H2 1 1 5 0 112.408 1.859 0.013 0.014 0.227
H2 C3 #3 C2 5 1 1 0 112.408 1.859 0.003 0.001 0.070
C2 C3 #3 H3 1 1 5 0 112.757 2.208 0.013 0.017 0.227
H3 C3 #3 C2 5 1 1 0 112.757 2.208 0.003 0.001 0.070
N2 C3 #3 H2 67 1 5 0 108.984 2.510 0.010 0.019 0.300
H2 C3 #3 N2 5 1 67 0 108.984 2.510 0.003 0.002 0.100
N2 C3 #3 H3 67 1 5 0 107.386 0.912 0.010 0.007 0.300
H3 C3 #3 N2 5 1 67 0 107.386 0.912 0.003 0.001 0.100
H2 C3 #3 H3 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
H3 C3 #3 H2 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
C2 N1 #4 H4 1 34 36 0 102.793 -8.413 0.041 -0.139 0.160
H4 N1 #4 C2 36 34 1 0 102.793 -8.413 0.017 0.003 -0.009
C2 N1 #4 H5 1 34 36 0 112.819 1.613 0.041 0.027 0.160
H5 N1 #4 C2 36 34 1 0 112.819 1.613 0.005 0.000 -0.009
C2 N1 #4 H6 1 34 36 0 111.316 0.110 0.041 0.002 0.160
H6 N1 #4 C2 36 34 1 0 111.316 0.110 -0.007 0.000 -0.009
H4 N1 #4 H5 36 34 36 0 112.210 4.423 0.017 0.016 0.087
H5 N1 #4 H4 36 34 36 0 112.210 4.423 0.005 0.005 0.087
H4 N1 #4 H6 36 34 36 0 104.849 -2.938 0.017 -0.011 0.087
H6 N1 #4 H4 36 34 36 0 104.849 -2.938 -0.007 0.004 0.087
H5 N1 #4 H6 36 34 36 0 112.200 4.413 0.005 0.005 0.087
H6 N1 #4 H5 36 34 36 0 112.200 4.413 -0.007 -0.006 0.087
C3 N2 #5 N3 1 67 9 0 115.795 0.214 0.010 0.002 0.300
N3 N2 #5 C3 9 67 1 0 115.795 0.214 0.017 0.003 0.300
C3 N2 #5 O3 1 67 32 0 117.117 -2.472 0.010 -0.019 0.300
O3 N2 #5 C3 32 67 1 0 117.117 -2.472 0.015 -0.029 0.300
N3 N2 #5 O3 9 67 32 0 127.079 1.548 0.017 0.020 0.300
O3 N2 #5 N3 32 67 9 0 127.079 1.548 0.015 0.018 0.300
N2 N3 #6 O4 67 9 6 0 109.296 4.253 0.017 0.055 0.300
O4 N3 #6 N2 6 9 67 0 109.296 4.253 0.011 0.034 0.300
N3 O4 #10 H7 9 6 21 0 102.611 1.019 0.011 0.008 0.300
H7 O4 #10 N3 21 6 9 0 102.611 1.019 0.002 0.001 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0106
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O2 #8 1 41 32 32 -0.156 0.000 0.178
C2 C1 O2 O1 #7 1 41 32 32 0.164 0.000 0.178
O1 C1 O2 C2 #2 32 41 32 1 -0.200 0.000 0.178
C3 N2 N3 O3 #9 1 67 9 32 -0.878 0.001 0.070
C3 N2 O3 N3 #6 1 67 32 9 0.888 0.001 0.070
N3 N2 O3 C3 #3 9 67 32 1 -0.991 0.002 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0043
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 N2 41 1 1 67 0 177.086 0.002 0.000 0.000 0.300
C1 C2 #2 C3 #3 H2 41 1 1 5 0 57.697 -0.001 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H3 41 1 1 5 0 -65.281 -0.003 0.000 0.000 -0.141
C1 C2 #2 N1 #4 H4 41 1 34 36 0 25.256 0.156 0.000 0.000 0.250
C1 C2 #2 N1 #4 H5 41 1 34 36 0 146.326 0.149 0.000 0.000 0.250
C1 C2 #2 N1 #4 H6 41 1 34 36 0 -86.502 0.102 0.000 0.000 0.250
C2 C3 #3 N2 #5 N3 1 1 67 9 0 -118.869 0.000 0.000 0.000 0.000
C2 C3 #3 N2 #5 O3 1 1 67 32 0 60.145 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 O1 1 1 41 32 0 107.586 1.148 0.000 1.263 0.000
C3 C2 #2 C1 #1 O2 1 1 41 32 0 -72.588 1.150 0.000 1.263 0.000
C3 C2 #2 N1 #4 H4 1 1 34 36 0 -88.815 0.088 0.000 0.000 0.187
C3 C2 #2 N1 #4 H5 1 1 34 36 0 32.256 0.082 0.000 0.000 0.187
C3 C2 #2 N1 #4 H6 1 1 34 36 0 159.427 0.049 0.000 0.000 0.187
C3 N2 #5 N3 #6 O4 1 67 9 6 0 178.859 0.005 0.000 12.000 0.000
N1 C2 #2 C1 #1 O1 34 1 41 32 0 -11.014 0.022 0.000 0.600 0.000
N1 C2 #2 C1 #1 O2 34 1 41 32 0 168.812 0.023 0.000 0.600 0.000
N1 C2 #2 C3 #3 N2 34 1 1 67 0 -65.315 0.006 0.000 0.000 0.300
N1 C2 #2 C3 #3 H2 34 1 1 5 0 175.297 0.002 0.692 -0.530 0.278
N1 C2 #2 C3 #3 H3 34 1 1 5 0 52.318 0.237 0.692 -0.530 0.278
N2 C3 #3 C2 #2 H1 67 1 1 5 0 54.877 0.005 0.000 0.000 0.300
N2 N3 #6 O4 #10 H7 67 9 6 21 0 177.232 0.008 0.000 3.600 0.000
N3 N2 #5 C3 #3 H2 9 67 1 5 0 2.717 0.000 0.000 0.000 0.000
N3 N2 #5 C3 #3 H3 9 67 1 5 0 120.010 0.000 0.000 0.000 0.000
O1 C1 #1 C2 #2 H1 32 41 1 5 0 -129.593 -0.099 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H1 32 41 1 5 0 50.232 -0.007 0.000 0.000 -0.106
O3 N2 #5 C3 #3 H2 32 67 1 5 0 -178.270 0.000 0.000 0.000 0.000
O3 N2 #5 C3 #3 H3 32 67 1 5 0 -60.976 0.000 0.000 0.000 0.000
O3 N2 #5 N3 #6 O4 32 67 9 6 0 -0.040 0.000 0.000 12.000 0.000
H1 C2 #2 C3 #3 H2 5 1 1 5 0 -64.512 -0.922 0.284 -1.386 0.314
H1 C2 #2 C3 #3 H3 5 1 1 5 0 172.510 -0.010 0.284 -1.386 0.314
H1 C2 #2 N1 #4 H4 5 1 34 36 0 147.221 0.148 0.000 0.000 0.259
H1 C2 #2 N1 #4 H5 5 1 34 36 0 -91.709 0.141 0.000 0.000 0.259
H1 C2 #2 N1 #4 H6 5 1 34 36 0 35.463 0.093 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 2.5734
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.994 17.281 33.126 -15.845 -41.848 2.573
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #5 C1 #1 3.713 -0.061 0.136 -0.196 44.430 3.915 0.069
N2 #5 N1 #4 2.918 1.031 1.922 -0.891 -53.040 3.866 0.072
N3 #6 C2 #2 3.333 0.066 0.431 -0.364 -7.891 3.867 0.069
N3 #6 N1 #4 4.096 -0.063 0.031 -0.094 18.448 3.841 0.072
O1 #7 C3 #3 3.189 0.148 0.576 -0.428 -6.852 3.795 0.069
O1 #7 N1 #4 2.512 4.186 6.149 -1.963 74.619 3.767 0.072
O2 #8 C3 #3 2.924 0.739 1.487 -0.747 -7.460 3.795 0.069
O2 #8 N1 #4 3.644 -0.069 0.110 -0.179 51.755 3.767 0.072
O2 #8 N2 #5 4.239 -0.050 0.014 -0.064 -51.628 3.738 0.073
O3 #9 C1 #1 4.249 -0.051 0.017 -0.068 -44.303 3.823 0.068
O3 #9 C2 #2 2.824 1.189 2.124 -0.935 -21.776 3.795 0.069
O3 #9 N1 #4 2.628 2.643 4.117 -1.474 66.949 3.767 0.072
O4 #10 C3 #3 3.561 -0.057 0.140 -0.198 -2.301 3.771 0.068
O4 #10 O3 #9 2.532 2.478 3.930 -1.452 20.576 3.590 0.076
H1 #11 N2 #5 2.647 0.469 0.859 -0.390 0.000 3.526 0.030
H1 #11 N3 #6 3.298 -0.027 0.063 -0.090 0.000 3.489 0.031
H1 #11 O1 #7 3.120 -0.023 0.090 -0.113 0.000 3.368 0.034
H1 #11 O2 #8 2.684 0.219 0.520 -0.301 0.000 3.368 0.034
H1 #11 O3 #9 3.113 -0.023 0.092 -0.115 0.000 3.368 0.034
H2 #12 C1 #1 2.642 0.630 1.060 -0.431 0.000 3.633 0.027
H2 #12 N1 #4 3.476 -0.029 0.041 -0.070 0.000 3.563 0.030
H2 #12 N3 #6 2.384 1.422 2.150 -0.728 0.000 3.489 0.031
H2 #12 O1 #7 3.646 -0.029 0.012 -0.041 0.000 3.368 0.034
H2 #12 O2 #8 2.655 0.261 0.583 -0.322 0.000 3.368 0.034
H2 #12 O3 #9 3.250 -0.033 0.054 -0.087 0.000 3.368 0.034
H2 #12 H1 #11 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H3 #13 C1 #1 2.713 0.453 0.816 -0.364 0.000 3.633 0.027
H3 #13 N1 #4 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H3 #13 N3 #6 3.024 0.023 0.182 -0.158 0.000 3.489 0.031
H3 #13 O1 #7 3.117 -0.023 0.091 -0.114 0.000 3.368 0.034
H3 #13 O2 #8 3.369 -0.034 0.034 -0.069 0.000 3.368 0.034
H3 #13 O3 #9 2.630 0.304 0.647 -0.343 0.000 3.368 0.034
H3 #13 H1 #11 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H4 #14 C1 #1 2.371 0.862 1.416 -0.554 41.942 3.299 0.033
H4 #14 C3 #3 2.876 0.011 0.166 -0.154 3.792 3.276 0.033
H4 #14 O1 #7 1.882 0.268 0.499 -0.231 -69.604 2.494 0.019
H4 #14 H1 #11 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021
H4 #14 H3 #13 2.760 -0.021 0.024 -0.046 0.000 2.792 0.021
H5 #15 C1 #1 3.358 -0.032 0.026 -0.058 29.797 3.299 0.033
H5 #15 C3 #3 2.592 0.236 0.538 -0.302 4.199 3.276 0.033
H5 #15 N2 #5 2.522 -0.017 0.024 -0.041 43.058 2.582 0.017
H5 #15 O3 #9 1.836 0.370 0.641 -0.272 -50.167 2.494 0.019
H5 #15 H1 #11 2.660 -0.019 0.039 -0.058 0.000 2.792 0.021
H5 #15 H3 #13 2.720 -0.021 0.029 -0.050 0.000 2.792 0.021
H6 #16 C1 #1 2.942 -0.002 0.136 -0.138 33.934 3.299 0.033
H6 #16 C3 #3 3.375 -0.032 0.022 -0.054 3.239 3.276 0.033
H6 #16 H1 #11 2.293 0.076 0.228 -0.152 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOXZOF
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 20
C21 #5 37 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C61 #10 37 H1 #11 21 H2 #12 5
H2_ #13 5 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR4R
C21 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C61 #10 CB H1 #11 HO H2 #12 HC
H2_ #13 HC H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.311 C2 #4 0.161
C21 #5 -0.108 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C61 #10 0.086 H1 #11 0.400 H2 #12 0.000
H2_ #13 0.000 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H6 #17 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C21 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C61 #10 0.000 H1 #11 0.000 H2 #12 0.000
H2_ #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.56067
Bond Stretching 1.60539
Angle Bending 25.23707
Out-of-Plane Bending 0.00000
Stretch-Bend -1.22448
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.30551
Total Torsion -0.30551
Nonbonded
vdW Repulsion 29.12329
vdW Attraction -13.71697
Net vdW 15.40632
Electrostatic 24.84188
RMS gradient = 2.21E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #2 6 9 0 1.399 1.395 0.004 0.006 4.491
O1 #1 H1 #11 6 21 0 0.975 0.972 0.003 0.006 7.794
N1 #2 C1 #3 9 3 0 1.285 1.290 -0.005 0.021 10.077
C1 #3 C2 #4 3 20 0 1.538 1.530 0.008 0.015 3.298
C1 #3 C61 #10 3 37 1 1.423 1.457 -0.034 0.389 4.488
C2 #4 C21 #5 20 37 0 1.511 1.516 -0.005 0.006 3.740
C2 #4 H2 #12 20 5 0 1.094 1.093 0.001 0.000 4.852
C2 #4 H2_ #13 20 5 0 1.094 1.093 0.001 0.000 4.852
C21 #5 C3 #6 37 37 0 1.372 1.374 -0.002 0.001 5.573
C21 #5 C61 #10 37 37 0 1.378 1.374 0.004 0.006 5.573
C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.308 5.573
C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #7 C5 #8 37 37 0 1.415 1.374 0.041 0.634 5.573
C4 #7 H4 #15 37 5 0 1.089 1.084 0.005 0.008 5.306
C5 #8 C6 #9 37 37 0 1.396 1.374 0.022 0.185 5.573
C5 #8 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #9 C61 #10 37 37 0 1.368 1.374 -0.006 0.014 5.573
C6 #9 H6 #17 37 5 0 1.082 1.084 -0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 1.6054
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.214 101.592 0.622 0.009 1.115
O1 N1 #2 C1 6 9 3 0 110.275 106.872 3.403 0.391 1.579
N1 C1 #3 C2 9 3 20 0 131.873 120.437 11.436 2.509 0.951
N1 C1 #3 C61 9 3 37 1 137.323 119.569 17.754 6.035 0.997
C2 C1 #3 C61 20 3 37 7 90.805 89.733 1.072 0.032 1.282
C1 C2 #4 C21 3 20 37 4 83.070 85.619 -2.549 0.200 1.382
C1 C2 #4 H2 3 20 5 0 114.026 112.989 1.037 0.015 0.624
C1 C2 #4 H2_ 3 20 5 0 114.029 112.989 1.040 0.015 0.624
C21 C2 #4 H2 37 20 5 0 116.829 115.670 1.159 0.016 0.552
C21 C2 #4 H2_ 37 20 5 0 116.830 115.670 1.160 0.016 0.552
H2 C2 #4 H2_ 5 20 5 0 109.883 109.107 0.776 0.006 0.439
C2 C21 #5 C3 20 37 37 0 145.797 129.614 16.183 3.789 0.744
C2 C21 #5 C61 20 37 37 4 93.731 93.425 0.306 0.002 1.217
C3 C21 #5 C61 37 37 37 0 120.471 119.977 0.494 0.004 0.669
C21 C3 #6 C4 37 37 37 0 117.001 119.977 -2.976 0.133 0.669
C21 C3 #6 H3 37 37 5 0 121.719 120.571 1.148 0.016 0.563
C4 C3 #6 H3 37 37 5 0 121.280 120.571 0.709 0.006 0.563
C3 C4 #7 C5 37 37 37 0 121.291 119.977 1.314 0.025 0.669
C3 C4 #7 H4 37 37 5 0 119.508 120.571 -1.063 0.014 0.563
C5 C4 #7 H4 37 37 5 0 119.200 120.571 -1.371 0.023 0.563
C4 C5 #8 C6 37 37 37 0 120.821 119.977 0.844 0.010 0.669
C4 C5 #8 H5 37 37 5 0 119.429 120.571 -1.142 0.016 0.563
C6 C5 #8 H5 37 37 5 0 119.750 120.571 -0.821 0.008 0.563
C5 C6 #9 C61 37 37 37 0 115.415 119.977 -4.562 0.315 0.669
C5 C6 #9 H6 37 37 5 0 122.580 120.571 2.009 0.049 0.563
C61 C6 #9 H6 37 37 5 0 122.006 120.571 1.435 0.025 0.563
C1 C61 #10 C21 3 37 37 7 92.393 90.784 1.609 0.074 1.320
C1 C61 #10 C6 3 37 37 1 142.606 114.475 28.131 11.125 0.798
C21 C61 #10 C6 37 37 37 0 125.001 119.977 5.024 0.357 0.669
TOTAL ANGLE STRAIN ENERGY = 25.2371
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.214 0.622 0.004 0.002 0.300
H1 O1 #1 N1 21 6 9 0 102.214 0.622 0.003 0.001 0.100
O1 N1 #2 C1 6 9 3 0 110.275 3.403 0.004 0.011 0.300
C1 N1 #2 O1 3 9 6 0 110.275 3.403 -0.005 -0.014 0.300
N1 C1 #3 C2 9 3 20 0 131.873 11.436 -0.005 -0.046 0.300
C2 C1 #3 N1 20 3 9 0 131.873 11.436 0.008 0.069 0.300
N1 C1 #3 C61 9 3 37 2 137.323 17.754 -0.005 -0.071 0.300
C61 C1 #3 N1 37 3 9 2 137.323 17.754 -0.034 -0.449 0.300
C2 C1 #3 C61 20 3 37 10 90.805 1.072 0.008 0.006 0.300
C61 C1 #3 C2 37 3 20 10 90.805 1.072 -0.034 -0.027 0.300
C1 C2 #4 C21 3 20 37 4 83.070 -2.549 0.008 -0.015 0.300
C21 C2 #4 C1 37 20 3 4 83.070 -2.549 -0.005 0.009 0.300
C1 C2 #4 H2 3 20 5 0 114.026 1.037 0.008 -0.001 -0.049
H2 C2 #4 C1 5 20 3 0 114.026 1.037 0.001 0.000 0.171
C1 C2 #4 H2_ 3 20 5 0 114.029 1.040 0.008 -0.001 -0.049
H2_ C2 #4 C1 5 20 3 0 114.029 1.040 0.001 0.000 0.171
C21 C2 #4 H2 37 20 5 0 116.829 1.159 -0.005 -0.004 0.300
H2 C2 #4 C21 5 20 37 0 116.829 1.159 0.001 0.000 0.100
C21 C2 #4 H2_ 37 20 5 0 116.830 1.160 -0.005 -0.004 0.300
H2_ C2 #4 C21 5 20 37 0 116.830 1.160 0.001 0.000 0.100
H2 C2 #4 H2_ 5 20 5 0 109.883 0.776 0.001 0.000 0.182
H2_ C2 #4 H2 5 20 5 0 109.883 0.776 0.001 0.000 0.182
C2 C21 #5 C3 20 37 37 0 145.797 16.183 -0.005 -0.058 0.300
C3 C21 #5 C2 37 37 20 0 145.797 16.183 -0.002 -0.021 0.300
C2 C21 #5 C61 20 37 37 4 93.731 0.306 -0.005 -0.001 0.300
C61 C21 #5 C2 37 37 20 4 93.731 0.306 0.004 0.001 0.300
C3 C21 #5 C61 37 37 37 0 120.471 0.494 -0.002 0.001 -0.411
C61 C21 #5 C3 37 37 37 0 120.471 0.494 0.004 -0.002 -0.411
C21 C3 #6 C4 37 37 37 0 117.001 -2.976 -0.002 -0.005 -0.411
C4 C3 #6 C21 37 37 37 0 117.001 -2.976 0.029 0.088 -0.411
C21 C3 #6 H3 37 37 5 0 121.719 1.148 -0.002 -0.001 0.250
H3 C3 #6 C21 5 37 37 0 121.719 1.148 0.000 0.000 0.279
C4 C3 #6 H3 37 37 5 0 121.280 0.709 0.029 0.013 0.250
H3 C3 #6 C4 5 37 37 0 121.280 0.709 0.000 0.000 0.279
C3 C4 #7 C5 37 37 37 0 121.291 1.314 0.029 -0.039 -0.411
C5 C4 #7 C3 37 37 37 0 121.291 1.314 0.041 -0.056 -0.411
C3 C4 #7 H4 37 37 5 0 119.508 -1.063 0.029 -0.019 0.250
H4 C4 #7 C3 5 37 37 0 119.508 -1.063 0.005 -0.003 0.279
C5 C4 #7 H4 37 37 5 0 119.200 -1.371 0.041 -0.036 0.250
H4 C4 #7 C5 5 37 37 0 119.200 -1.371 0.005 -0.004 0.279
C4 C5 #8 C6 37 37 37 0 120.821 0.844 0.041 -0.036 -0.411
C6 C5 #8 C4 37 37 37 0 120.821 0.844 0.022 -0.019 -0.411
C4 C5 #8 H5 37 37 5 0 119.429 -1.142 0.041 -0.030 0.250
H5 C5 #8 C4 5 37 37 0 119.429 -1.142 0.004 -0.003 0.279
C6 C5 #8 H5 37 37 5 0 119.750 -0.821 0.022 -0.011 0.250
H5 C5 #8 C6 5 37 37 0 119.750 -0.821 0.004 -0.002 0.279
C5 C6 #9 C61 37 37 37 0 115.415 -4.562 0.022 0.103 -0.411
C61 C6 #9 C5 37 37 37 0 115.415 -4.562 -0.006 -0.027 -0.411
C5 C6 #9 H6 37 37 5 0 122.580 2.009 0.022 0.028 0.250
H6 C6 #9 C5 5 37 37 0 122.580 2.009 -0.002 -0.003 0.279
C61 C6 #9 H6 37 37 5 0 122.006 1.435 -0.006 -0.005 0.250
H6 C6 #9 C61 5 37 37 0 122.006 1.435 -0.002 -0.002 0.279
C1 C61 #10 C21 3 37 37 9 92.393 1.609 -0.034 -0.041 0.300
C21 C61 #10 C1 37 37 3 9 92.393 1.609 0.004 0.005 0.300
C1 C61 #10 C6 3 37 37 1 142.606 28.131 -0.034 -0.424 0.179
C6 C61 #10 C1 37 37 3 1 142.606 28.131 -0.006 -0.089 0.217
C21 C61 #10 C6 37 37 37 0 125.001 5.024 0.004 -0.020 -0.411
C6 C61 #10 C21 37 37 37 0 125.001 5.024 -0.006 0.030 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -1.2245
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C61 #10 9 3 20 37 0.000 0.000 0.130
N1 C1 C61 C2 #4 9 3 37 20 0.000 0.000 0.130
C2 C1 C61 N1 #2 20 3 37 9 0.000 0.000 0.130
C2 C21 C3 C61 #10 20 37 37 37 0.000 0.000 0.035
C2 C21 C61 C3 #6 20 37 37 37 0.000 0.000 0.035
C3 C21 C61 C2 #4 37 37 37 20 0.000 0.000 0.035
C21 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C21 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C21 #5 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C61 H6 #17 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C61 #10 37 37 5 37 0.000 0.000 0.015
C61 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015
C1 C61 C21 C6 #9 3 37 37 37 0.000 0.000 0.027
C1 C61 C6 C21 #5 3 37 37 37 0.000 0.000 0.027
C21 C61 C6 C1 #3 37 37 37 3 0.000 0.000 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #2 C1 #3 C2 6 9 3 20 0 -179.998 0.000 0.000 16.000 0.000
O1 N1 #2 C1 #3 C61 6 9 3 37 0 -0.009 0.000 0.000 16.000 0.000
N1 C1 #3 C2 #4 C21 9 3 20 37 0 179.995 0.000 0.000 0.000 -0.300
N1 C1 #3 C2 #4 H2 9 3 20 5 0 -63.672 -0.003 0.000 0.000 -0.300
N1 C1 #3 C2 #4 H2_ 9 3 20 5 0 63.660 -0.003 0.000 0.000 -0.300
N1 C1 #3 C61 #10 C21 9 3 37 37 1 -179.994 0.000 0.000 2.500 0.000
N1 C1 #3 C61 #10 C6 9 3 37 37 1 0.009 0.000 0.000 2.500 0.000
C1 N1 #2 O1 #1 H1 3 9 6 21 0 -179.995 0.000 0.000 3.600 0.000
C1 C2 #4 C21 #5 C3 3 20 37 37 0 180.000 0.000 0.000 0.000 0.000
C1 C2 #4 C21 #5 C61 3 20 37 37 4 -0.002 0.000 0.000 0.000 0.000
C1 C61 #10 C21 #5 C2 3 37 37 20 4 0.002 0.000 0.000 6.000 0.000
C1 C61 #10 C21 #5 C3 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C1 C61 #10 C6 #9 C5 3 37 37 37 0 179.998 0.000 0.000 7.000 0.000
C1 C61 #10 C6 #9 H6 3 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
C2 C1 #3 C61 #10 C21 20 3 37 37 4 -0.002 0.000 0.000 1.800 0.000
C2 C1 #3 C61 #10 C6 20 3 37 37 1 -179.999 0.000 0.000 2.500 0.000
C2 C21 #5 C3 #6 C4 20 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C2 C21 #5 C3 #6 H3 20 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C2 C21 #5 C61 #10 C6 20 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C21 C2 #4 C1 #3 C61 37 20 3 37 4 0.002 -0.300 0.000 0.000 -0.300
C21 C3 #6 C4 #7 C5 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
C21 C3 #6 C4 #7 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C21 C61 #10 C6 #9 C5 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C21 C61 #10 C6 #9 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C3 C21 #5 C2 #4 H2 37 37 20 5 0 66.537 0.000 0.000 0.000 0.000
C3 C21 #5 C2 #4 H2_ 37 37 20 5 0 -66.535 0.000 0.000 0.000 0.000
C3 C21 #5 C61 #10 C6 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C3 #6 C21 #5 C61 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C61 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C61 C1 #3 C2 #4 H2 37 3 20 5 2 116.335 0.000 0.000 0.000 0.000
C61 C1 #3 C2 #4 H2_ 37 3 20 5 2 -116.333 0.000 0.000 0.000 0.000
C61 C21 #5 C2 #4 H2 37 37 20 5 0 -113.464 0.000 0.000 0.000 0.000
C61 C21 #5 C2 #4 H2_ 37 37 20 5 0 113.464 0.000 0.000 0.000 0.000
C61 C21 #5 C3 #6 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C61 C6 #9 C5 #8 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.3055
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
40.248 15.406 29.123 -13.717 24.842 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 3.723 -0.068 0.080 -0.148 -3.582 3.771 0.068
C21 #5 O1 #1 4.015 -0.062 0.049 -0.110 2.973 3.936 0.063
C21 #5 N1 #2 3.307 0.228 0.696 -0.469 4.111 4.015 0.066
C3 #6 C1 #3 3.367 0.237 0.715 -0.478 -3.398 4.095 0.067
C4 #7 C1 #3 4.031 -0.067 0.082 -0.148 -3.794 4.095 0.067
C4 #7 C2 #4 3.876 -0.059 0.125 -0.184 -1.532 4.075 0.067
C5 #8 C1 #3 3.757 -0.038 0.197 -0.235 -3.050 4.095 0.067
C5 #8 C2 #4 4.152 -0.065 0.052 -0.118 -1.909 4.075 0.067
C5 #8 C21 #5 2.761 4.454 6.455 -2.001 1.435 4.193 0.068
C6 #9 O1 #1 3.212 0.259 0.729 -0.470 5.147 3.936 0.063
C6 #9 N1 #2 3.455 0.068 0.421 -0.353 5.468 4.015 0.066
C6 #9 C2 #4 3.467 0.101 0.481 -0.380 -1.710 4.075 0.067
C6 #9 C3 #6 2.859 3.159 4.762 -1.603 1.926 4.193 0.068
C61 #10 O1 #1 2.837 1.592 2.631 -1.040 -2.506 3.936 0.063
C61 #10 C4 #7 2.708 5.319 7.578 -2.259 -1.167 4.193 0.068
H1 #11 C1 #3 2.977 -0.010 0.118 -0.128 10.228 3.299 0.033
H2 #12 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031
H2 #12 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025
H2 #12 C61 #10 2.881 0.323 0.615 -0.292 0.000 3.793 0.025
H2_ #13 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031
H2_ #13 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025
H2_ #13 C61 #10 2.881 0.323 0.616 -0.292 0.000 3.793 0.025
H3 #14 C2 #4 3.193 0.002 0.124 -0.122 1.855 3.599 0.028
H3 #14 C5 #8 3.443 -0.010 0.082 -0.092 -1.604 3.793 0.025
H3 #14 C6 #9 3.943 -0.023 0.015 -0.038 -1.871 3.793 0.025
H3 #14 C61 #10 3.380 -0.001 0.103 -0.104 0.939 3.793 0.025
H4 #15 C21 #5 3.357 0.003 0.112 -0.109 -1.184 3.793 0.025
H4 #15 C6 #9 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H4 #15 C61 #10 3.797 -0.025 0.024 -0.049 1.116 3.793 0.025
H4 #15 H3 #14 2.502 0.044 0.175 -0.132 2.196 2.970 0.022
H5 #16 C21 #5 3.848 -0.024 0.020 -0.045 -1.380 3.793 0.025
H5 #16 C3 #6 3.432 -0.009 0.086 -0.094 -1.609 3.793 0.025
H5 #16 C61 #10 3.335 0.007 0.121 -0.114 0.951 3.793 0.025
H5 #16 H4 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H6 #17 O1 #1 2.832 0.052 0.252 -0.201 -5.825 3.325 0.035
H6 #17 N1 #2 3.510 -0.031 0.029 -0.060 -7.178 3.489 0.031
H6 #17 C1 #3 3.073 0.050 0.213 -0.163 3.718 3.633 0.027
H6 #17 C21 #5 3.413 -0.006 0.092 -0.098 -1.165 3.793 0.025
H6 #17 C3 #6 3.941 -0.023 0.015 -0.038 -1.872 3.793 0.025
H6 #17 C4 #7 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H6 #17 H5 #16 2.519 0.036 0.162 -0.126 2.182 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOZFON
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 F2 #2 11 O1 #3 7 O2 #4 32
O3 #5 32 N1 #6 10 N2 #7 34 N3 #8 45
C1 #9 3 C2 #10 1 C3 #11 1 C4 #12 1
H2 #13 36 H31 #14 5 H32 #15 5 H33 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H1 #20 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F F2 #2 F O1 #3 O=CN O2 #4 O2N
O3 #5 O2N N1 #6 NC=O N2 #7 NR+ N3 #8 NO2
C1 #9 C=ON C2 #10 CR C3 #11 CR C4 #12 CR
H2 #13 HNR+ H31 #14 HC H32 #15 HC H33 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H1 #20 HNCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.340 F2 #2 -0.340 O1 #3 -0.570 O2 #4 -0.520
O3 #5 -0.520 N1 #6 -0.183 N2 #7 -0.703 N3 #8 0.800
C1 #9 0.569 C2 #10 0.981 C3 #11 0.503 C4 #12 0.503
H2 #13 0.450 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.370
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 F2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 N1 #6 0.000 N2 #7 1.000 N3 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
H2 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 167.54961
Bond Stretching 2.81489
Angle Bending 7.92994
Out-of-Plane Bending -0.81186
Stretch-Bend 1.23479
Bond Torsion
Rotatable Bonds 4.63412
Ring Bonds 0.00000
Total Torsion 4.63412
Nonbonded
vdW Repulsion 27.42578
vdW Attraction -16.43928
Net vdW 10.98651
Electrostatic 140.76123
RMS gradient = 2.51E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 C2 #10 11 1 0 1.363 1.360 0.003 0.003 6.011
F2 #2 C2 #10 11 1 0 1.353 1.360 -0.007 0.019 6.011
O1 #3 C1 #9 7 3 0 1.233 1.222 0.011 0.112 12.950
O2 #4 N3 #8 32 45 0 1.236 1.233 0.003 0.008 9.420
O3 #5 N3 #8 32 45 0 1.247 1.233 0.014 0.136 9.420
N1 #6 N2 #7 10 34 0 1.446 1.375 0.071 1.256 3.960
N1 #6 C1 #9 10 3 0 1.406 1.369 0.037 0.534 5.829
N1 #6 H1 #20 10 28 0 1.027 1.015 0.012 0.068 6.663
N2 #7 C3 #11 34 1 0 1.496 1.480 0.016 0.071 3.844
N2 #7 C4 #12 34 1 0 1.500 1.480 0.020 0.102 3.844
N2 #7 H2 #13 34 36 0 1.045 1.028 0.017 0.126 6.163
N3 #8 C2 #10 45 1 0 1.509 1.480 0.029 0.214 3.844
C1 #9 C2 #10 3 1 0 1.516 1.492 0.024 0.167 4.190
C3 #11 H31 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #11 H32 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H41 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H42 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.8149
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #6 C1 34 10 3 0 114.345 112.201 2.144 0.124 1.251
N2 N1 #6 H1 34 10 28 0 118.350 113.000 5.350 0.457 0.757
C1 N1 #6 H1 3 10 28 0 120.763 120.277 0.486 0.003 0.575
N1 N2 #7 C3 10 34 1 0 107.614 104.291 3.323 0.328 1.388
N1 N2 #7 C4 10 34 1 0 108.497 104.291 4.206 0.522 1.388
N1 N2 #7 H2 10 34 36 0 107.430 108.000 -0.570 0.006 0.828
C3 N2 #7 C4 1 34 1 0 115.298 112.251 3.047 0.172 0.862
C3 N2 #7 H2 1 34 36 0 108.926 111.206 -2.280 0.067 0.576
C4 N2 #7 H2 1 34 36 0 108.804 111.206 -2.402 0.074 0.576
O2 N3 #8 O3 32 45 32 0 124.923 128.036 -3.113 0.318 1.467
O2 N3 #8 C2 32 45 1 0 119.385 118.182 1.203 0.040 1.260
O3 N3 #8 C2 32 45 1 0 115.676 118.182 -2.506 0.176 1.260
O1 C1 #9 N1 7 3 10 0 119.197 127.152 -7.955 1.328 0.907
O1 C1 #9 C2 7 3 1 0 126.052 124.410 1.642 0.055 0.938
N1 C1 #9 C2 10 3 1 0 114.730 112.735 1.995 0.085 0.984
F1 C2 #10 F2 11 1 11 0 108.672 106.081 2.591 0.237 1.638
F1 C2 #10 N3 11 1 45 0 104.890 100.991 3.899 0.502 1.550
F1 C2 #10 C1 11 1 3 0 112.982 110.328 2.654 0.180 1.189
F2 C2 #10 N3 11 1 45 0 108.214 100.991 7.223 1.683 1.550
F2 C2 #10 C1 11 1 3 0 115.952 110.328 5.624 0.792 1.189
N3 C2 #10 C1 45 1 3 0 105.399 104.281 1.118 0.033 1.221
N2 C3 #11 H31 34 1 5 0 107.658 106.224 1.434 0.039 0.872
N2 C3 #11 H32 34 1 5 0 108.297 106.224 2.073 0.081 0.872
N2 C3 #11 H33 34 1 5 0 108.965 106.224 2.741 0.141 0.872
H31 C3 #11 H32 5 1 5 0 109.936 108.836 1.100 0.014 0.516
H31 C3 #11 H33 5 1 5 0 110.680 108.836 1.844 0.038 0.516
H32 C3 #11 H33 5 1 5 0 111.201 108.836 2.365 0.062 0.516
N2 C4 #12 H41 34 1 5 0 108.942 106.224 2.718 0.139 0.872
N2 C4 #12 H42 34 1 5 0 108.293 106.224 2.069 0.081 0.872
N2 C4 #12 H43 34 1 5 0 107.590 106.224 1.366 0.035 0.872
H41 C4 #12 H42 5 1 5 0 111.236 108.836 2.400 0.064 0.516
H41 C4 #12 H43 5 1 5 0 110.706 108.836 1.870 0.039 0.516
H42 C4 #12 H43 5 1 5 0 109.965 108.836 1.129 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 7.9299
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #6 C1 34 10 3 0 114.345 2.144 0.071 0.115 0.300
C1 N1 #6 N2 3 10 34 0 114.345 2.144 0.037 0.060 0.300
N2 N1 #6 H1 34 10 28 0 118.350 5.350 0.071 0.287 0.300
H1 N1 #6 N2 28 10 34 0 118.350 5.350 0.012 0.016 0.100
C1 N1 #6 H1 3 10 28 0 120.763 0.486 0.037 0.006 0.137
H1 N1 #6 C1 28 10 3 0 120.763 0.486 0.012 0.001 0.066
N1 N2 #7 C3 10 34 1 0 107.614 3.323 0.071 0.178 0.300
C3 N2 #7 N1 1 34 10 0 107.614 3.323 0.016 0.041 0.300
N1 N2 #7 C4 10 34 1 0 108.497 4.206 0.071 0.226 0.300
C4 N2 #7 N1 1 34 10 0 108.497 4.206 0.020 0.062 0.300
N1 N2 #7 H2 10 34 36 0 107.430 -0.570 0.071 -0.031 0.300
H2 N2 #7 N1 36 34 10 0 107.430 -0.570 0.017 -0.002 0.100
C3 N2 #7 C4 1 34 1 0 115.298 3.047 0.016 0.025 0.202
C4 N2 #7 C3 1 34 1 0 115.298 3.047 0.020 0.030 0.202
C3 N2 #7 H2 1 34 36 0 108.926 -2.280 0.016 -0.015 0.160
H2 N2 #7 C3 36 34 1 0 108.926 -2.280 0.017 0.001 -0.009
C4 N2 #7 H2 1 34 36 0 108.804 -2.402 0.020 -0.019 0.160
H2 N2 #7 C4 36 34 1 0 108.804 -2.402 0.017 0.001 -0.009
O2 N3 #8 O3 32 45 32 0 124.923 -3.113 0.003 -0.008 0.300
O3 N3 #8 O2 32 45 32 0 124.923 -3.113 0.014 -0.034 0.300
O2 N3 #8 C2 32 45 1 0 119.385 1.203 0.003 0.003 0.300
C2 N3 #8 O2 1 45 32 0 119.385 1.203 0.029 0.026 0.300
O3 N3 #8 C2 32 45 1 0 115.676 -2.506 0.014 -0.027 0.300
C2 N3 #8 O3 1 45 32 0 115.676 -2.506 0.029 -0.054 0.300
O1 C1 #9 N1 7 3 10 0 119.197 -7.955 0.011 -0.171 0.771
N1 C1 #9 O1 10 3 7 0 119.197 -7.955 0.037 -0.261 0.353
O1 C1 #9 C2 7 3 1 0 126.052 1.642 0.011 0.039 0.856
C2 C1 #9 O1 1 3 7 0 126.052 1.642 0.024 0.015 0.154
N1 C1 #9 C2 10 3 1 0 114.730 1.995 0.037 0.136 0.732
C2 C1 #9 N1 1 3 10 0 114.730 1.995 0.024 0.027 0.223
F1 C2 #10 F2 11 1 11 0 108.672 2.591 0.003 0.010 0.586
F2 C2 #10 F1 11 1 11 0 108.672 2.591 -0.007 -0.025 0.586
F1 C2 #10 N3 11 1 45 0 104.890 3.899 0.003 0.007 0.300
N3 C2 #10 F1 45 1 11 0 104.890 3.899 0.029 0.084 0.300
F1 C2 #10 C1 11 1 3 0 112.982 2.654 0.003 0.005 0.300
C1 C2 #10 F1 3 1 11 0 112.982 2.654 0.024 0.048 0.300
F2 C2 #10 N3 11 1 45 0 108.214 7.223 -0.007 -0.036 0.300
N3 C2 #10 F2 45 1 11 0 108.214 7.223 0.029 0.156 0.300
F2 C2 #10 C1 11 1 3 0 115.952 5.624 -0.007 -0.028 0.300
C1 C2 #10 F2 3 1 11 0 115.952 5.624 0.024 0.102 0.300
N3 C2 #10 C1 45 1 3 0 105.399 1.118 0.029 0.024 0.300
C1 C2 #10 N3 3 1 45 0 105.399 1.118 0.024 0.020 0.300
N2 C3 #11 H31 34 1 5 0 107.658 1.434 0.016 0.020 0.342
H31 C3 #11 N2 5 1 34 0 107.658 1.434 0.000 0.000 -0.003
N2 C3 #11 H32 34 1 5 0 108.297 2.073 0.016 0.029 0.342
H32 C3 #11 N2 5 1 34 0 108.297 2.073 0.001 0.000 -0.003
N2 C3 #11 H33 34 1 5 0 108.965 2.741 0.016 0.038 0.342
H33 C3 #11 N2 5 1 34 0 108.965 2.741 0.001 0.000 -0.003
H31 C3 #11 H32 5 1 5 0 109.936 1.100 0.000 0.000 0.115
H32 C3 #11 H31 5 1 5 0 109.936 1.100 0.001 0.000 0.115
H31 C3 #11 H33 5 1 5 0 110.680 1.844 0.000 0.000 0.115
H33 C3 #11 H31 5 1 5 0 110.680 1.844 0.001 0.000 0.115
H32 C3 #11 H33 5 1 5 0 111.201 2.365 0.001 0.000 0.115
H33 C3 #11 H32 5 1 5 0 111.201 2.365 0.001 0.001 0.115
N2 C4 #12 H41 34 1 5 0 108.942 2.718 0.020 0.046 0.342
H41 C4 #12 N2 5 1 34 0 108.942 2.718 0.001 0.000 -0.003
N2 C4 #12 H42 34 1 5 0 108.293 2.069 0.020 0.035 0.342
H42 C4 #12 N2 5 1 34 0 108.293 2.069 0.001 0.000 -0.003
N2 C4 #12 H43 34 1 5 0 107.590 1.366 0.020 0.023 0.342
H43 C4 #12 N2 5 1 34 0 107.590 1.366 0.000 0.000 -0.003
H41 C4 #12 H42 5 1 5 0 111.236 2.400 0.001 0.000 0.115
H42 C4 #12 H41 5 1 5 0 111.236 2.400 0.001 0.000 0.115
H41 C4 #12 H43 5 1 5 0 110.706 1.870 0.001 0.000 0.115
H43 C4 #12 H41 5 1 5 0 110.706 1.870 0.000 0.000 0.115
H42 C4 #12 H43 5 1 5 0 109.965 1.129 0.001 0.000 0.115
H43 C4 #12 H42 5 1 5 0 109.965 1.129 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2348
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #20 34 10 3 28 -24.496 -0.263 -0.020
N2 N1 H1 C1 #9 34 10 28 3 25.420 -0.283 -0.020
C1 N1 H1 N2 #7 3 10 28 34 -26.080 -0.298 -0.020
O2 N3 O3 C2 #10 32 45 32 1 -1.297 0.006 0.150
O2 N3 C2 O3 #5 32 45 1 32 1.220 0.005 0.150
O3 N3 C2 O2 #4 32 45 1 32 -1.180 0.005 0.150
O1 C1 N1 C2 #10 7 3 10 1 1.426 0.006 0.129
O1 C1 C2 N1 #6 7 3 1 10 -1.540 0.007 0.129
N1 C1 C2 O1 #3 10 3 1 7 1.371 0.005 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8119
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 C2 #10 N3 #8 O2 11 1 45 32 0 117.793 0.100 0.000 0.000 0.100
F1 C2 #10 N3 #8 O3 11 1 45 32 0 -63.561 0.001 0.000 0.000 0.100
F1 C2 #10 C1 #9 O1 11 1 3 7 0 -154.231 0.232 0.000 0.400 0.400
F1 C2 #10 C1 #9 N1 11 1 3 10 0 27.465 0.255 0.000 0.400 0.300
F2 C2 #10 N3 #8 O2 11 1 45 32 0 1.929 0.100 0.000 0.000 0.100
F2 C2 #10 N3 #8 O3 11 1 45 32 0 -179.425 0.000 0.000 0.000 0.100
F2 C2 #10 C1 #9 O1 11 1 3 7 0 -27.849 0.310 0.000 0.400 0.400
F2 C2 #10 C1 #9 N1 11 1 3 10 0 153.846 0.198 0.000 0.400 0.300
O1 C1 #9 N1 #6 N2 7 3 10 34 0 -9.440 0.161 0.000 6.000 0.000
O1 C1 #9 N1 #6 H1 7 3 10 28 0 -160.588 0.483 1.435 4.975 -0.454
O1 C1 #9 C2 #10 N3 7 3 1 45 0 91.796 0.618 0.000 0.400 0.400
O2 N3 #8 C2 #10 C1 32 45 1 3 0 -122.716 0.099 0.000 0.000 0.100
O3 N3 #8 C2 #10 C1 32 45 1 3 0 55.930 0.001 0.000 0.000 0.100
N1 N2 #7 C3 #11 H31 10 34 1 5 0 -178.217 0.001 0.000 0.000 0.250
N1 N2 #7 C3 #11 H32 10 34 1 5 0 -59.392 0.000 0.000 0.000 0.250
N1 N2 #7 C3 #11 H33 10 34 1 5 0 61.699 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H41 10 34 1 5 0 -61.525 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H42 10 34 1 5 0 59.592 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H43 10 34 1 5 0 178.412 0.000 0.000 0.000 0.250
N1 C1 #9 C2 #10 N3 10 3 1 45 0 -86.509 0.521 0.000 0.400 0.300
N2 N1 #6 C1 #9 C2 34 10 3 1 0 168.990 0.219 0.000 6.000 0.000
C1 N1 #6 N2 #7 C3 3 10 34 1 0 127.957 0.000 0.000 0.000 0.000
C1 N1 #6 N2 #7 C4 3 10 34 1 0 -106.664 0.000 0.000 0.000 0.000
C1 N1 #6 N2 #7 H2 3 10 34 36 0 10.805 0.000 0.000 0.000 0.000
C2 C1 #9 N1 #6 H1 1 3 10 28 0 17.841 1.328 -0.294 5.805 1.342
C3 N2 #7 N1 #6 H1 1 34 10 28 0 -80.151 0.000 0.000 0.000 0.000
C3 N2 #7 C4 #12 H41 1 34 1 5 0 59.209 0.000 0.000 0.000 0.247
C3 N2 #7 C4 #12 H42 1 34 1 5 0 -179.674 0.000 0.000 0.000 0.247
C3 N2 #7 C4 #12 H43 1 34 1 5 0 -60.854 0.000 0.000 0.000 0.247
C4 N2 #7 N1 #6 H1 1 34 10 28 0 45.227 0.000 0.000 0.000 0.000
C4 N2 #7 C3 #11 H31 1 34 1 5 0 60.570 0.000 0.000 0.000 0.247
C4 N2 #7 C3 #11 H32 1 34 1 5 0 179.395 0.000 0.000 0.000 0.247
C4 N2 #7 C3 #11 H33 1 34 1 5 0 -59.514 0.000 0.000 0.000 0.247
H2 N2 #7 N1 #6 H1 36 34 10 28 0 162.696 0.000 0.000 0.000 0.000
H2 N2 #7 C3 #11 H31 36 34 1 5 0 -62.044 0.001 0.000 0.000 0.259
H2 N2 #7 C3 #11 H32 36 34 1 5 0 56.781 0.002 0.000 0.000 0.259
H2 N2 #7 C3 #11 H33 36 34 1 5 0 177.872 0.001 0.000 0.000 0.259
H2 N2 #7 C4 #12 H41 36 34 1 5 0 -178.112 0.001 0.000 0.000 0.259
H2 N2 #7 C4 #12 H42 36 34 1 5 0 -56.996 0.002 0.000 0.000 0.259
H2 N2 #7 C4 #12 H43 36 34 1 5 0 61.825 0.001 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 4.6341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
156.382 10.987 27.426 -16.439 140.761 4.634
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 F1 #1 3.537 -0.059 0.027 -0.086 13.454 3.287 0.070
O1 #3 F2 #2 2.892 0.020 0.341 -0.321 16.408 3.287 0.070
O2 #4 F1 #1 3.209 -0.058 0.124 -0.183 13.512 3.374 0.066
O2 #4 F2 #2 2.547 0.939 1.752 -0.813 16.954 3.374 0.066
O2 #4 O1 #3 3.873 -0.062 0.025 -0.087 25.088 3.559 0.076
O3 #5 F1 #1 2.727 0.326 0.851 -0.525 15.857 3.374 0.066
O3 #5 F2 #2 3.452 -0.064 0.049 -0.113 12.572 3.374 0.066
O3 #5 O1 #3 3.632 -0.074 0.058 -0.133 26.734 3.559 0.076
N1 #6 F1 #1 2.704 0.750 1.417 -0.667 5.627 3.568 0.055
N1 #6 F2 #2 3.630 -0.055 0.044 -0.099 4.211 3.568 0.055
N1 #6 O2 #4 4.294 -0.048 0.013 -0.061 7.274 3.767 0.072
N1 #6 O3 #5 2.924 0.695 1.441 -0.746 10.626 3.767 0.072
N2 #7 O1 #3 2.622 2.270 3.602 -1.331 37.347 3.717 0.070
N2 #7 O3 #5 3.925 -0.068 0.042 -0.110 30.538 3.767 0.072
N3 #8 O1 #3 3.191 0.152 0.573 -0.421 -35.032 3.805 0.067
N3 #8 N1 #6 3.130 0.527 1.190 -0.663 -11.464 3.962 0.072
N3 #8 N2 #7 4.277 -0.060 0.027 -0.087 -43.152 3.962 0.072
C1 #9 O2 #4 3.367 0.017 0.329 -0.312 -21.563 3.823 0.068
C1 #9 O3 #5 2.751 1.768 2.913 -1.145 -26.305 3.823 0.068
C2 #10 N2 #7 3.761 -0.065 0.116 -0.181 -45.078 3.914 0.070
C3 #11 O1 #3 3.725 -0.067 0.072 -0.138 -25.220 3.747 0.067
C3 #11 C1 #9 3.473 0.025 0.344 -0.319 20.230 3.961 0.068
C4 #12 O1 #3 3.563 -0.059 0.126 -0.185 -26.350 3.747 0.067
C4 #12 O3 #5 3.801 -0.069 0.068 -0.137 -22.556 3.795 0.069
C4 #12 N3 #8 4.506 -0.048 0.014 -0.062 29.324 3.984 0.070
C4 #12 C1 #9 3.311 0.166 0.600 -0.434 21.206 3.961 0.068
C4 #12 C2 #10 4.482 -0.045 0.013 -0.058 36.165 3.938 0.068
H2 #13 O1 #3 2.069 0.033 0.145 -0.112 -40.202 2.443 0.019
H2 #13 C1 #9 2.366 0.885 1.447 -0.562 26.399 3.299 0.033
H31 #14 N1 #6 3.315 -0.021 0.074 -0.095 0.000 3.563 0.030
H31 #14 C4 #12 2.762 0.319 0.631 -0.312 0.000 3.599 0.028
H31 #14 H2 #13 2.407 0.020 0.131 -0.111 0.000 2.792 0.021
H32 #15 O1 #3 3.590 -0.029 0.011 -0.040 0.000 3.280 0.036
H32 #15 N1 #6 2.590 0.686 1.154 -0.468 0.000 3.563 0.030
H32 #15 C1 #9 3.410 -0.022 0.061 -0.083 0.000 3.633 0.027
H32 #15 C4 #12 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028
H32 #15 H2 #13 2.383 0.029 0.148 -0.119 0.000 2.792 0.021
H33 #16 N1 #6 2.619 0.598 1.034 -0.435 0.000 3.563 0.030
H33 #16 C4 #12 2.774 0.299 0.602 -0.303 0.000 3.599 0.028
H41 #17 N1 #6 2.636 0.551 0.969 -0.418 0.000 3.563 0.030
H41 #17 C1 #9 3.792 -0.026 0.016 -0.041 0.000 3.633 0.027
H41 #17 C3 #11 2.773 0.302 0.607 -0.305 0.000 3.599 0.028
H41 #17 H31 #14 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H41 #17 H33 #16 2.567 0.019 0.130 -0.111 0.000 2.970 0.022
H42 #18 O1 #3 3.303 -0.036 0.033 -0.069 0.000 3.280 0.036
H42 #18 O3 #5 3.195 -0.030 0.067 -0.097 0.000 3.368 0.034
H42 #18 N1 #6 2.610 0.623 1.067 -0.445 0.000 3.563 0.030
H42 #18 N3 #8 3.898 -0.025 0.013 -0.037 0.000 3.667 0.028
H42 #18 C1 #9 3.127 0.028 0.174 -0.146 0.000 3.633 0.027
H42 #18 C3 #11 3.446 -0.026 0.049 -0.074 0.000 3.599 0.028
H42 #18 H2 #13 2.385 0.028 0.146 -0.118 0.000 2.792 0.021
H43 #19 N1 #6 3.326 -0.022 0.071 -0.093 0.000 3.563 0.030
H43 #19 C3 #11 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H43 #19 H2 #13 2.405 0.021 0.132 -0.112 0.000 2.792 0.021
H43 #19 H31 #14 2.545 0.026 0.144 -0.118 0.000 2.970 0.022
H43 #19 H33 #16 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022
H1 #20 O3 #5 2.573 -0.018 0.012 -0.030 -24.359 2.494 0.019
H1 #20 N3 #8 3.052 -0.020 0.097 -0.117 31.683 3.321 0.034
H1 #20 C2 #10 2.635 0.179 0.450 -0.272 33.674 3.276 0.033
H1 #20 C3 #11 2.847 0.022 0.187 -0.165 15.999 3.276 0.033
H1 #20 C4 #12 2.614 0.205 0.491 -0.286 17.397 3.276 0.033
H1 #20 H33 #16 2.684 -0.020 0.035 -0.055 0.000 2.792 0.021
H1 #20 H41 #17 2.435 0.012 0.115 -0.103 0.000 2.792 0.021
H1 #20 H42 #18 2.842 -0.021 0.017 -0.038 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DOZNIP
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 9
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32
N1 #5 45 N2 #6 40 N3 #7 76 N4 #8 76
N5 #9 76 N6 #10 40 N7 #11 45 C1 #12 78
C2 #13 78 H1 #14 28 H2 #15 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N
N1 #5 NO2 N2 #6 NC=N N3 #7 N5M N4 #8 N5M
N5 #9 N5M N6 #10 NC=N N7 #11 NO2 C1 #12 C5
C2 #13 C5 H1 #14 HNCN H2 #15 HNCN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520
N1 #5 1.044 N2 #6 -0.500 N3 #7 -0.650 N4 #8 -0.650
N5 #9 -0.967 N6 #10 -0.500 N7 #11 1.044 C1 #12 0.729
C2 #13 0.729 H1 #14 0.400 H2 #15 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
N1 #5 0.000 N2 #6 0.000 N3 #7 -0.333 N4 #8 -0.333
N5 #9 -0.333 N6 #10 0.000 N7 #11 0.000 C1 #12 0.000
C2 #13 0.000 H1 #14 0.000 H2 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -239.04493
Bond Stretching 0.46664
Angle Bending 12.99072
Out-of-Plane Bending 0.52707
Stretch-Bend 0.31700
Bond Torsion
Rotatable Bonds 22.22409
Ring Bonds 0.03576
Total Torsion 22.25985
Nonbonded
vdW Repulsion 23.29331
vdW Attraction -12.42167
Net vdW 10.87164
Electrostatic -286.47785
RMS gradient = 2.42E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #5 32 45 0 1.236 1.233 0.003 0.005 9.420
O2 #2 N1 #5 32 45 0 1.237 1.233 0.004 0.013 9.420
O3 #3 N7 #11 32 45 0 1.237 1.233 0.004 0.011 9.420
O4 #4 N7 #11 32 45 0 1.236 1.233 0.003 0.007 9.420
N1 #5 N2 #6 45 40 0 1.338 1.356 -0.018 0.109 4.305
N2 #6 C1 #12 40 78 0 1.374 1.378 -0.004 0.006 5.900
N2 #6 H2 #15 40 28 0 1.005 1.018 -0.013 0.084 6.576
N3 #7 N4 #8 76 76 0 1.363 1.357 0.006 0.012 4.286
N3 #7 C1 #12 76 78 0 1.346 1.345 0.001 0.000 6.824
N4 #8 C2 #13 76 78 0 1.348 1.345 0.003 0.003 6.824
N5 #9 C1 #12 76 78 0 1.341 1.345 -0.004 0.009 6.824
N5 #9 C2 #13 76 78 0 1.338 1.345 -0.007 0.025 6.824
N6 #10 N7 #11 40 45 0 1.338 1.356 -0.018 0.109 4.305
N6 #10 C2 #13 40 78 0 1.375 1.378 -0.003 0.003 5.900
N6 #10 H1 #14 40 28 0 1.006 1.018 -0.012 0.069 6.576
TOTAL BOND STRAIN ENERGY = 0.4666
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 N1 #5 O2 32 45 32 0 126.365 128.036 -1.671 0.091 1.467
O1 N1 #5 N2 32 45 40 0 118.007 116.432 1.575 0.080 1.497
O2 N1 #5 N2 32 45 40 0 114.408 116.432 -2.024 0.136 1.497
N1 N2 #6 C1 45 40 78 0 109.276 105.678 3.598 0.390 1.410
N1 N2 #6 H2 45 40 28 0 115.440 120.000 -4.560 0.317 0.674
C1 N2 #6 H2 78 40 28 0 107.763 119.829 -12.066 2.138 0.618
N4 N3 #7 C1 76 76 78 0 107.086 103.519 3.567 0.406 1.493
N3 N4 #8 C2 76 76 78 0 107.175 103.519 3.656 0.426 1.493
C1 N5 #9 C2 78 76 78 0 107.327 109.421 -2.094 0.120 1.235
N7 N6 #10 C2 45 40 78 0 109.297 105.678 3.619 0.395 1.410
N7 N6 #10 H1 45 40 28 0 114.820 120.000 -5.180 0.411 0.674
C2 N6 #10 H1 78 40 28 0 107.494 119.829 -12.335 2.239 0.618
O3 N7 #11 O4 32 45 32 0 126.288 128.036 -1.748 0.100 1.467
O3 N7 #11 N6 32 45 40 0 114.400 116.432 -2.032 0.137 1.497
O4 N7 #11 N6 32 45 40 0 118.218 116.432 1.786 0.103 1.497
N2 C1 #12 N3 40 78 76 0 131.246 130.150 1.096 0.024 0.930
N2 C1 #12 N5 40 78 76 0 119.571 130.150 -10.579 2.450 0.930
N3 C1 #12 N5 76 78 76 0 109.179 113.179 -4.000 0.449 1.245
N4 C2 #13 N5 76 78 76 0 109.130 113.179 -4.049 0.460 1.245
N4 C2 #13 N6 76 78 40 0 120.301 130.150 -9.849 2.114 0.930
N5 C2 #13 N6 76 78 40 0 130.531 130.150 0.381 0.003 0.930
TOTAL ANGLE STRAIN ENERGY = 12.9907
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 N1 #5 O2 32 45 32 0 126.365 -1.671 0.003 -0.003 0.300
O2 N1 #5 O1 32 45 32 0 126.365 -1.671 0.004 -0.006 0.300
O1 N1 #5 N2 32 45 40 0 118.007 1.575 0.003 0.003 0.300
N2 N1 #5 O1 40 45 32 0 118.007 1.575 -0.018 -0.022 0.300
O2 N1 #5 N2 32 45 40 0 114.408 -2.024 0.004 -0.007 0.300
N2 N1 #5 O2 40 45 32 0 114.408 -2.024 -0.018 0.028 0.300
N1 N2 #6 C1 45 40 78 0 109.276 3.598 -0.018 -0.050 0.300
C1 N2 #6 N1 78 40 45 0 109.276 3.598 -0.004 -0.010 0.300
N1 N2 #6 H2 45 40 28 0 115.440 -4.560 -0.018 0.063 0.300
H2 N2 #6 N1 28 40 45 0 115.440 -4.560 -0.013 0.015 0.100
C1 N2 #6 H2 78 40 28 0 107.763 -12.066 -0.004 0.034 0.300
H2 N2 #6 C1 28 40 78 0 107.763 -12.066 -0.013 0.040 0.100
N4 N3 #7 C1 76 76 78 0 107.086 3.567 0.006 0.017 0.300
C1 N3 #7 N4 78 76 76 0 107.086 3.567 0.001 0.003 0.300
N3 N4 #8 C2 76 76 78 0 107.175 3.656 0.006 0.017 0.300
C2 N4 #8 N3 78 76 76 0 107.175 3.656 0.003 0.007 0.300
C1 N5 #9 C2 78 76 78 0 107.327 -2.094 -0.004 0.007 0.300
C2 N5 #9 C1 78 76 78 0 107.327 -2.094 -0.007 0.011 0.300
N7 N6 #10 C2 45 40 78 0 109.297 3.619 -0.018 -0.050 0.300
C2 N6 #10 N7 78 40 45 0 109.297 3.619 -0.003 -0.008 0.300
N7 N6 #10 H1 45 40 28 0 114.820 -5.180 -0.018 0.072 0.300
H1 N6 #10 N7 28 40 45 0 114.820 -5.180 -0.012 0.016 0.100
C2 N6 #10 H1 78 40 28 0 107.494 -12.335 -0.003 0.026 0.300
H1 N6 #10 C2 28 40 78 0 107.494 -12.335 -0.012 0.037 0.100
O3 N7 #11 O4 32 45 32 0 126.288 -1.748 0.004 -0.005 0.300
O4 N7 #11 O3 32 45 32 0 126.288 -1.748 0.003 -0.004 0.300
O3 N7 #11 N6 32 45 40 0 114.400 -2.032 0.004 -0.006 0.300
N6 N7 #11 O3 40 45 32 0 114.400 -2.032 -0.018 0.028 0.300
O4 N7 #11 N6 32 45 40 0 118.218 1.786 0.003 0.004 0.300
N6 N7 #11 O4 40 45 32 0 118.218 1.786 -0.018 -0.025 0.300
N2 C1 #12 N3 40 78 76 0 131.246 1.096 -0.004 -0.003 0.300
N3 C1 #12 N2 76 78 40 0 131.246 1.096 0.001 0.001 0.300
N2 C1 #12 N5 40 78 76 0 119.571 -10.579 -0.004 0.030 0.300
N5 C1 #12 N2 76 78 40 0 119.571 -10.579 -0.004 0.034 0.300
N3 C1 #12 N5 76 78 76 0 109.179 -4.000 0.001 -0.003 0.300
N5 C1 #12 N3 76 78 76 0 109.179 -4.000 -0.004 0.013 0.300
N4 C2 #13 N5 76 78 76 0 109.130 -4.049 0.003 -0.008 0.300
N5 C2 #13 N4 76 78 76 0 109.130 -4.049 -0.007 0.022 0.300
N4 C2 #13 N6 76 78 40 0 120.301 -9.849 0.003 -0.019 0.300
N6 C2 #13 N4 40 78 76 0 120.301 -9.849 -0.003 0.021 0.300
N5 C2 #13 N6 76 78 40 0 130.531 0.381 -0.007 -0.002 0.300
N6 C2 #13 N5 40 78 76 0 130.531 0.381 -0.003 -0.001 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3170
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 O2 N2 #6 32 45 32 40 11.790 0.457 0.150
O1 N1 N2 O2 #2 32 45 40 32 -10.740 0.379 0.150
O2 N1 N2 O1 #1 32 45 40 32 10.410 0.356 0.150
N1 N2 C1 H2 #15 45 40 78 28 50.263 -0.277 -0.005
N1 N2 H2 C1 #12 45 40 28 78 -53.496 -0.314 -0.005
C1 N2 H2 N1 #5 78 40 28 45 49.660 -0.270 -0.005
N7 N6 C2 H1 #14 45 40 78 28 -51.186 -0.287 -0.005
N7 N6 H1 C2 #13 45 40 28 78 54.120 -0.321 -0.005
C2 N6 H1 N7 #11 78 40 28 45 -50.451 -0.279 -0.005
O3 N7 O4 N6 #10 32 45 32 40 11.151 0.409 0.150
O3 N7 N6 O4 #4 32 45 40 32 -9.857 0.319 0.150
O4 N7 N6 O3 #3 32 45 40 32 10.190 0.341 0.150
N2 C1 N3 N5 #9 40 78 76 76 -0.761 0.001 0.045
N2 C1 N5 N3 #7 40 78 76 76 0.658 0.000 0.045
N3 C1 N5 N2 #6 76 78 76 40 -0.606 0.000 0.045
N4 C2 N5 N6 #10 76 78 76 40 -1.747 0.003 0.045
N4 C2 N6 N5 #9 76 78 40 76 1.912 0.004 0.045
N5 C2 N6 N4 #8 76 78 40 76 -2.172 0.005 0.045
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5271
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #5 N2 #6 C1 32 45 40 78 0 -85.696 3.580 0.000 3.600 0.000
O1 N1 #5 N2 #6 H2 32 45 40 28 0 152.685 0.758 0.000 3.600 0.000
O2 N1 #5 N2 #6 C1 32 45 40 78 0 106.113 3.323 0.000 3.600 0.000
O2 N1 #5 N2 #6 H2 32 45 40 28 0 -15.507 0.257 0.000 3.600 0.000
O3 N7 #11 N6 #10 C2 32 45 40 78 0 -106.694 3.303 0.000 3.600 0.000
O3 N7 #11 N6 #10 H1 32 45 40 28 0 14.159 0.215 0.000 3.600 0.000
O4 N7 #11 N6 #10 C2 32 45 40 78 0 84.508 3.567 0.000 3.600 0.000
O4 N7 #11 N6 #10 H1 32 45 40 28 0 -154.639 0.660 0.000 3.600 0.000
N1 N2 #6 C1 #12 N3 45 40 78 76 0 35.267 1.200 0.000 3.600 0.000
N1 N2 #6 C1 #12 N5 45 40 78 76 0 -145.608 1.149 0.000 3.600 0.000
N2 C1 #12 N3 #7 N4 40 78 76 76 0 -178.236 0.003 0.000 3.600 0.000
N2 C1 #12 N5 #9 C2 40 78 76 78 0 179.861 0.000 0.000 3.600 0.000
N3 N4 #8 C2 #13 N5 76 76 78 76 0 2.838 0.009 0.000 3.600 0.000
N3 N4 #8 C2 #13 N6 76 76 78 40 0 -179.185 0.001 0.000 3.600 0.000
N3 C1 #12 N2 #6 H2 76 78 40 28 0 161.416 0.366 0.000 3.600 0.000
N3 C1 #12 N5 #9 C2 76 78 76 78 0 -0.835 0.001 0.000 3.600 0.000
N4 N3 #7 C1 #12 N5 76 76 78 76 0 2.569 0.007 0.000 3.600 0.000
N4 C2 #13 N5 #9 C1 76 78 76 78 0 -1.266 0.002 0.000 3.600 0.000
N4 C2 #13 N6 #10 N7 76 78 40 45 0 141.270 1.409 0.000 3.600 0.000
N4 C2 #13 N6 #10 H1 76 78 40 28 0 16.053 0.275 0.000 3.600 0.000
N5 C1 #12 N2 #6 H2 76 78 40 28 0 -19.459 0.400 0.000 3.600 0.000
N5 C2 #13 N6 #10 N7 76 78 40 45 0 -41.246 1.565 0.000 3.600 0.000
N5 C2 #13 N6 #10 H1 76 78 40 28 0 -166.463 0.197 0.000 3.600 0.000
N6 C2 #13 N5 #9 C1 40 78 76 78 0 -178.967 0.001 0.000 3.600 0.000
C1 N3 #7 N4 #8 C2 78 76 76 78 0 -3.288 0.012 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 22.2599
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-253.382 10.872 23.293 -12.422 -286.478 22.224
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #7 O1 #1 3.035 0.585 1.261 -0.677 36.377 3.877 0.069
N3 #7 O2 #2 3.671 -0.060 0.138 -0.198 30.165 3.877 0.069
N3 #7 N1 #5 2.800 2.915 4.477 -1.563 -59.304 4.050 0.072
N4 #8 O1 #1 4.394 -0.047 0.013 -0.061 25.255 3.877 0.069
N4 #8 O3 #3 3.928 -0.069 0.058 -0.127 28.213 3.877 0.069
N4 #8 O4 #4 4.195 -0.058 0.025 -0.083 26.440 3.877 0.069
N4 #8 N1 #5 4.047 -0.072 0.073 -0.145 -54.996 4.050 0.072
N4 #8 N2 #6 3.535 0.005 0.317 -0.312 22.581 3.986 0.071
N5 #9 O1 #1 4.196 -0.058 0.025 -0.082 39.313 3.877 0.069
N5 #9 O2 #2 3.952 -0.068 0.054 -0.122 41.715 3.877 0.069
N5 #9 O3 #3 3.717 -0.064 0.118 -0.182 44.313 3.877 0.069
N5 #9 O4 #4 3.014 0.653 1.361 -0.709 54.483 3.877 0.069
N5 #9 N1 #5 3.394 0.166 0.620 -0.455 -72.972 4.050 0.072
N6 #10 N3 #7 3.489 0.031 0.371 -0.340 22.874 3.986 0.071
N7 #11 N3 #7 4.313 -0.064 0.032 -0.095 -51.647 4.050 0.072
N7 #11 N4 #8 3.387 0.174 0.635 -0.461 -49.168 4.050 0.072
N7 #11 N5 #9 2.813 2.769 4.285 -1.515 -87.778 4.050 0.072
C1 #12 O1 #1 2.878 1.462 2.467 -1.005 -32.255 3.955 0.064
C1 #12 O2 #2 3.011 0.820 1.573 -0.753 -30.858 3.955 0.064
C1 #12 O4 #4 4.348 -0.050 0.019 -0.069 -28.638 3.955 0.064
C1 #12 N6 #10 3.511 0.054 0.401 -0.347 -25.504 4.055 0.068
C1 #12 N7 #11 4.037 -0.069 0.088 -0.157 61.860 4.115 0.069
C2 #13 O3 #3 3.016 0.800 1.545 -0.745 -30.805 3.955 0.064
C2 #13 O4 #4 2.872 1.501 2.520 -1.019 -32.325 3.955 0.064
C2 #13 N1 #5 4.305 -0.064 0.039 -0.103 58.059 4.115 0.069
C2 #13 N2 #6 3.458 0.096 0.479 -0.383 -25.891 4.055 0.068
H1 #14 O3 #3 2.295 -0.011 0.053 -0.064 -22.095 2.494 0.019
H1 #14 N4 #8 2.385 -0.001 0.069 -0.070 -26.597 2.674 0.017
H2 #15 O2 #2 2.307 -0.012 0.050 -0.062 -21.976 2.494 0.019
H2 #15 N5 #9 2.379 0.000 0.071 -0.072 -39.651 2.674 0.017
H2 #15 C2 #13 3.664 -0.027 0.012 -0.039 26.087 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUBNET
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 2 has 4 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 10 C1 #6 1 C2 #7 2 C3 #8 2
C4 #9 1 C5 #10 1 C6 #11 3 C7 #12 3
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H51 #18 5 H52 #19 5 H81 #20 5
H82 #21 5 H83 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NC=O C1 #6 CR C2 #7 C=C C3 #8 C=C
C4 #9 CR C5 #10 CR C6 #11 CONN C7 #12 CONN
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H51 #18 HC H52 #19 HC H81 #20 HC
H82 #21 HC H83 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.360 N2 #4 -0.420
N3 #5 -0.360 C1 #6 0.438 C2 #7 -0.288 C3 #8 -0.288
C4 #9 0.438 C5 #10 0.000 C6 #11 0.690 C7 #12 0.690
C8 #13 0.300 H1 #14 0.000 H2 #15 0.150 H3 #16 0.150
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000
H82 #21 0.000 H83 #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000
H82 #21 0.000 H83 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -20.67230
Bond Stretching 4.37631
Angle Bending 42.50315
Out-of-Plane Bending -5.83861
Stretch-Bend -5.17372
Bond Torsion
Rotatable Bonds -2.25436
Ring Bonds 6.73131
Total Torsion 4.47695
Nonbonded
vdW Repulsion 34.93874
vdW Attraction -20.92429
Net vdW 14.01445
Electrostatic -75.03082
RMS gradient = 1.84E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C6 #11 7 3 0 1.222 1.222 0.000 0.000 12.950
O2 #2 C7 #12 7 3 0 1.222 1.222 0.000 0.000 12.950
N1 #3 N3 #5 10 10 0 1.437 1.374 0.063 0.995 3.977
N1 #3 C1 #6 10 1 0 1.477 1.436 0.041 0.509 4.664
N1 #3 C6 #11 10 3 0 1.399 1.369 0.030 0.363 5.829
N2 #4 C6 #11 10 3 0 1.388 1.369 0.019 0.141 5.829
N2 #4 C7 #12 10 3 0 1.388 1.369 0.019 0.141 5.829
N2 #4 C8 #13 10 1 0 1.438 1.436 0.002 0.001 4.664
N3 #5 C4 #9 10 1 0 1.477 1.436 0.041 0.509 4.664
N3 #5 C7 #12 10 3 0 1.399 1.369 0.030 0.363 5.829
C1 #6 C2 #7 1 2 0 1.517 1.482 0.035 0.373 4.539
C1 #6 C5 #10 1 1 0 1.537 1.508 0.029 0.241 4.258
C1 #6 H1 #14 1 5 0 1.090 1.093 -0.003 0.004 4.766
C2 #7 C3 #8 2 2 0 1.345 1.333 0.012 0.095 9.505
C2 #7 H2 #15 2 5 0 1.079 1.083 -0.004 0.006 5.170
C3 #8 C4 #9 2 1 0 1.517 1.482 0.035 0.373 4.539
C3 #8 H3 #16 2 5 0 1.079 1.083 -0.004 0.006 5.170
C4 #9 C5 #10 1 1 0 1.537 1.508 0.029 0.241 4.258
C4 #9 H4 #17 1 5 0 1.090 1.093 -0.003 0.004 4.766
C5 #10 H51 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #10 H52 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #13 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #13 H82 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H83 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.3763
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N3 N1 #3 C1 10 10 1 0 105.386 111.009 -5.623 0.898 1.247
N3 N1 #3 C6 10 10 3 0 107.173 115.377 -8.204 1.847 1.184
C1 N1 #3 C6 1 10 3 0 125.030 119.600 5.430 0.511 0.821
C6 N2 #4 C7 3 10 3 0 109.256 120.274 -11.018 2.032 0.709
C6 N2 #4 C8 3 10 1 0 122.555 119.600 2.955 0.154 0.821
C7 N2 #4 C8 3 10 1 0 122.552 119.600 2.952 0.154 0.821
N1 N3 #5 C4 10 10 1 0 105.389 111.009 -5.620 0.897 1.247
N1 N3 #5 C7 10 10 3 0 107.174 115.377 -8.203 1.846 1.184
C4 N3 #5 C7 1 10 3 0 125.030 119.600 5.430 0.511 0.821
N1 C1 #6 C2 10 1 2 0 107.452 107.963 -0.511 0.007 1.160
N1 C1 #6 C5 10 1 1 0 100.066 109.960 -9.894 2.409 1.050
N1 C1 #6 H1 10 1 5 0 114.132 107.646 6.486 0.651 0.740
C2 C1 #6 C5 2 1 1 0 98.527 109.445 -10.918 2.070 0.736
C2 C1 #6 H1 2 1 5 0 116.811 110.292 6.519 0.562 0.632
C5 C1 #6 H1 1 1 5 0 117.538 110.549 6.989 0.648 0.636
C1 C2 #7 C3 1 2 2 0 106.770 122.141 -15.371 3.854 0.672
C1 C2 #7 H2 1 2 5 0 125.700 120.108 5.592 0.294 0.446
C3 C2 #7 H2 2 2 5 0 127.429 121.004 6.425 0.463 0.535
C2 C3 #8 C4 2 2 1 0 106.768 122.141 -15.373 3.855 0.672
C2 C3 #8 H3 2 2 5 0 127.432 121.004 6.428 0.463 0.535
C4 C3 #8 H3 1 2 5 0 125.700 120.108 5.592 0.294 0.446
N3 C4 #9 C3 10 1 2 0 107.448 107.963 -0.515 0.007 1.160
N3 C4 #9 C5 10 1 1 0 100.064 109.960 -9.896 2.410 1.050
N3 C4 #9 H4 10 1 5 0 114.128 107.646 6.482 0.651 0.740
C3 C4 #9 C5 2 1 1 0 98.527 109.445 -10.918 2.070 0.736
C3 C4 #9 H4 2 1 5 0 116.812 110.292 6.520 0.562 0.632
C5 C4 #9 H4 1 1 5 0 117.546 110.549 6.997 0.649 0.636
C1 C5 #10 C4 1 1 1 0 92.499 109.608 -17.109 6.113 0.851
C1 C5 #10 H51 1 1 5 0 112.732 110.549 2.183 0.065 0.636
C1 C5 #10 H52 1 1 5 0 114.230 110.549 3.681 0.184 0.636
C4 C5 #10 H51 1 1 5 0 112.728 110.549 2.179 0.065 0.636
C4 C5 #10 H52 1 1 5 0 114.228 110.549 3.679 0.184 0.636
H51 C5 #10 H52 5 1 5 0 109.629 108.836 0.793 0.007 0.516
O1 C6 #11 N1 7 3 10 0 125.918 127.152 -1.234 0.031 0.907
O1 C6 #11 N2 7 3 10 0 126.887 127.152 -0.265 0.001 0.907
N1 C6 #11 N2 10 3 10 0 106.863 114.923 -8.060 2.425 1.612
O2 C7 #12 N2 7 3 10 0 126.888 127.152 -0.264 0.001 0.907
O2 C7 #12 N3 7 3 10 0 125.920 127.152 -1.232 0.030 0.907
N2 C7 #12 N3 10 3 10 0 106.860 114.923 -8.063 2.427 1.612
N2 C8 #13 H81 10 1 5 0 108.739 107.646 1.093 0.019 0.740
N2 C8 #13 H82 10 1 5 0 109.872 107.646 2.226 0.079 0.740
N2 C8 #13 H83 10 1 5 0 109.873 107.646 2.227 0.079 0.740
H81 C8 #13 H82 5 1 5 0 109.022 108.836 0.186 0.000 0.516
H81 C8 #13 H83 5 1 5 0 109.024 108.836 0.188 0.000 0.516
H82 C8 #13 H83 5 1 5 0 110.278 108.836 1.442 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 42.5031
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N3 N1 #3 C1 10 10 1 0 105.386 -5.623 0.063 -0.266 0.300
C1 N1 #3 N3 1 10 10 0 105.386 -5.623 0.041 -0.172 0.300
N3 N1 #3 C6 10 10 3 0 107.173 -8.204 0.063 -0.388 0.300
C6 N1 #3 N3 3 10 10 0 107.173 -8.204 0.030 -0.187 0.300
C1 N1 #3 C6 1 10 3 0 125.030 5.430 0.041 -0.012 -0.021
C6 N1 #3 C1 3 10 1 0 125.030 5.430 0.030 0.141 0.340
C6 N2 #4 C7 3 10 3 0 109.256 -11.018 0.019 0.113 -0.219
C7 N2 #4 C6 3 10 3 0 109.256 -11.018 0.019 0.113 -0.219
C6 N2 #4 C8 3 10 1 0 122.555 2.955 0.019 0.047 0.340
C8 N2 #4 C6 1 10 3 0 122.555 2.955 0.002 0.000 -0.021
C7 N2 #4 C8 3 10 1 0 122.552 2.952 0.019 0.047 0.340
C8 N2 #4 C7 1 10 3 0 122.552 2.952 0.002 0.000 -0.021
N1 N3 #5 C4 10 10 1 0 105.389 -5.620 0.063 -0.266 0.300
C4 N3 #5 N1 1 10 10 0 105.389 -5.620 0.041 -0.172 0.300
N1 N3 #5 C7 10 10 3 0 107.174 -8.203 0.063 -0.388 0.300
C7 N3 #5 N1 3 10 10 0 107.174 -8.203 0.030 -0.187 0.300
C4 N3 #5 C7 1 10 3 0 125.030 5.430 0.041 -0.012 -0.021
C7 N3 #5 C4 3 10 1 0 125.030 5.430 0.030 0.141 0.340
N1 C1 #6 C2 10 1 2 0 107.452 -0.511 0.041 -0.016 0.300
C2 C1 #6 N1 2 1 10 0 107.452 -0.511 0.035 -0.013 0.300
N1 C1 #6 C5 10 1 1 0 100.066 -9.894 0.041 -0.340 0.338
C5 C1 #6 N1 1 1 10 0 100.066 -9.894 0.029 -0.134 0.187
N1 C1 #6 H1 10 1 5 0 114.132 6.486 0.041 0.172 0.261
H1 C1 #6 N1 5 1 10 0 114.132 6.486 -0.003 -0.002 0.043
C2 C1 #6 C5 2 1 1 0 98.527 -10.918 0.035 -0.189 0.197
C5 C1 #6 C2 1 1 2 0 98.527 -10.918 0.029 -0.108 0.136
C2 C1 #6 H1 2 1 5 0 116.811 6.519 0.035 0.134 0.234
H1 C1 #6 C2 5 1 2 0 116.811 6.519 -0.003 -0.005 0.088
C5 C1 #6 H1 1 1 5 0 117.538 6.989 0.029 0.115 0.227
H1 C1 #6 C5 5 1 1 0 117.538 6.989 -0.003 -0.004 0.070
C1 C2 #7 C3 1 2 2 0 106.770 -15.371 0.035 -0.274 0.203
C3 C2 #7 C1 2 2 1 0 106.770 -15.371 0.012 -0.096 0.207
C1 C2 #7 H2 1 2 5 0 125.700 5.592 0.035 0.106 0.215
H2 C2 #7 C1 5 2 1 0 125.700 5.592 -0.004 -0.007 0.128
C3 C2 #7 H2 2 2 5 0 127.429 6.425 0.012 0.040 0.207
H2 C2 #7 C3 5 2 2 0 127.429 6.425 -0.004 -0.010 0.157
C2 C3 #8 C4 2 2 1 0 106.768 -15.373 0.012 -0.096 0.207
C4 C3 #8 C2 1 2 2 0 106.768 -15.373 0.035 -0.274 0.203
C2 C3 #8 H3 2 2 5 0 127.432 6.428 0.012 0.040 0.207
H3 C3 #8 C2 5 2 2 0 127.432 6.428 -0.004 -0.010 0.157
C4 C3 #8 H3 1 2 5 0 125.700 5.592 0.035 0.106 0.215
H3 C3 #8 C4 5 2 1 0 125.700 5.592 -0.004 -0.007 0.128
N3 C4 #9 C3 10 1 2 0 107.448 -0.515 0.041 -0.016 0.300
C3 C4 #9 N3 2 1 10 0 107.448 -0.515 0.035 -0.014 0.300
N3 C4 #9 C5 10 1 1 0 100.064 -9.896 0.041 -0.341 0.338
C5 C4 #9 N3 1 1 10 0 100.064 -9.896 0.029 -0.134 0.187
N3 C4 #9 H4 10 1 5 0 114.128 6.482 0.041 0.172 0.261
H4 C4 #9 N3 5 1 10 0 114.128 6.482 -0.003 -0.002 0.043
C3 C4 #9 C5 2 1 1 0 98.527 -10.918 0.035 -0.189 0.197
C5 C4 #9 C3 1 1 2 0 98.527 -10.918 0.029 -0.108 0.136
C3 C4 #9 H4 2 1 5 0 116.812 6.520 0.035 0.134 0.234
H4 C4 #9 C3 5 1 2 0 116.812 6.520 -0.003 -0.005 0.088
C5 C4 #9 H4 1 1 5 0 117.546 6.997 0.029 0.115 0.227
H4 C4 #9 C5 5 1 1 0 117.546 6.997 -0.003 -0.004 0.070
C1 C5 #10 C4 1 1 1 0 92.499 -17.109 0.029 -0.255 0.206
C4 C5 #10 C1 1 1 1 0 92.499 -17.109 0.029 -0.255 0.206
C1 C5 #10 H51 1 1 5 0 112.732 2.183 0.029 0.036 0.227
H51 C5 #10 C1 5 1 1 0 112.732 2.183 0.004 0.001 0.070
C1 C5 #10 H52 1 1 5 0 114.230 3.681 0.029 0.061 0.227
H52 C5 #10 C1 5 1 1 0 114.230 3.681 0.004 0.003 0.070
C4 C5 #10 H51 1 1 5 0 112.728 2.179 0.029 0.036 0.227
H51 C5 #10 C4 5 1 1 0 112.728 2.179 0.004 0.001 0.070
C4 C5 #10 H52 1 1 5 0 114.228 3.679 0.029 0.061 0.227
H52 C5 #10 C4 5 1 1 0 114.228 3.679 0.004 0.003 0.070
H51 C5 #10 H52 5 1 5 0 109.629 0.793 0.004 0.001 0.115
H52 C5 #10 H51 5 1 5 0 109.629 0.793 0.004 0.001 0.115
O1 C6 #11 N1 7 3 10 0 125.918 -1.234 0.000 -0.001 0.771
N1 C6 #11 O1 10 3 7 0 125.918 -1.234 0.030 -0.033 0.353
O1 C6 #11 N2 7 3 10 0 126.887 -0.265 0.000 0.000 0.771
N2 C6 #11 O1 10 3 7 0 126.887 -0.265 0.019 -0.004 0.353
N1 C6 #11 N2 10 3 10 0 106.863 -8.060 0.030 -0.645 1.050
N2 C6 #11 N1 10 3 10 0 106.863 -8.060 0.019 -0.397 1.050
O2 C7 #12 N2 7 3 10 0 126.888 -0.264 0.000 0.000 0.771
N2 C7 #12 O2 10 3 7 0 126.888 -0.264 0.019 -0.004 0.353
O2 C7 #12 N3 7 3 10 0 125.920 -1.232 0.000 -0.001 0.771
N3 C7 #12 O2 10 3 7 0 125.920 -1.232 0.030 -0.033 0.353
N2 C7 #12 N3 10 3 10 0 106.860 -8.063 0.019 -0.398 1.050
N3 C7 #12 N2 10 3 10 0 106.860 -8.063 0.030 -0.645 1.050
N2 C8 #13 H81 10 1 5 0 108.739 1.093 0.002 0.001 0.261
H81 C8 #13 N2 5 1 10 0 108.739 1.093 0.001 0.000 0.043
N2 C8 #13 H82 10 1 5 0 109.872 2.226 0.002 0.003 0.261
H82 C8 #13 N2 5 1 10 0 109.872 2.226 0.000 0.000 0.043
N2 C8 #13 H83 10 1 5 0 109.873 2.227 0.002 0.003 0.261
H83 C8 #13 N2 5 1 10 0 109.873 2.227 0.000 0.000 0.043
H81 C8 #13 H82 5 1 5 0 109.022 0.186 0.001 0.000 0.115
H82 C8 #13 H81 5 1 5 0 109.022 0.186 0.000 0.000 0.115
H81 C8 #13 H83 5 1 5 0 109.024 0.188 0.001 0.000 0.115
H83 C8 #13 H81 5 1 5 0 109.024 0.188 0.000 0.000 0.115
H82 C8 #13 H83 5 1 5 0 110.278 1.442 0.000 0.000 0.115
H83 C8 #13 H82 5 1 5 0 110.278 1.442 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -5.1737
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N1 C1 C6 #11 10 10 1 3 42.420 -0.789 -0.020
N3 N1 C6 C1 #6 10 10 3 1 -42.901 -0.807 -0.020
C1 N1 C6 N3 #5 1 10 3 10 52.586 -1.212 -0.020
C6 N2 C7 C8 #13 3 10 3 1 -21.638 -0.205 -0.020
C6 N2 C8 C7 #12 3 10 1 3 24.394 -0.261 -0.020
C7 N2 C8 C6 #11 3 10 1 3 -24.393 -0.261 -0.020
N1 N3 C4 C7 #12 10 10 1 3 -42.417 -0.789 -0.020
N1 N3 C7 C4 #9 10 10 3 1 42.898 -0.807 -0.020
C4 N3 C7 N1 #3 1 10 3 10 -52.581 -1.212 -0.020
C1 C2 C3 H2 #15 1 2 2 5 2.788 0.002 0.013
C1 C2 H2 C3 #8 1 2 5 2 -3.287 0.003 0.013
C3 C2 H2 C1 #6 2 2 5 1 3.362 0.003 0.013
C2 C3 C4 H3 #16 2 2 1 5 2.786 0.002 0.013
C2 C3 H3 C4 #9 2 2 5 1 -3.360 0.003 0.013
C4 C3 H3 C2 #7 1 2 5 2 3.285 0.003 0.013
O1 C6 N1 N2 #4 7 3 10 10 -5.992 0.089 0.113
O1 C6 N2 N1 #3 7 3 10 10 6.068 0.091 0.113
N1 C6 N2 O1 #1 10 3 10 7 -5.068 0.064 0.113
O2 C7 N2 N3 #5 7 3 10 10 -6.068 0.091 0.113
O2 C7 N3 N2 #4 7 3 10 10 5.993 0.089 0.113
N2 C7 N3 O2 #2 10 3 10 7 -5.069 0.064 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = -5.8386
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C6 #11 N1 #3 N3 7 3 10 10 0 163.960 0.458 0.000 6.000 0.000
O1 C6 #11 N1 #3 C1 7 3 10 1 0 40.196 2.304 -0.319 6.294 -0.147
O1 C6 #11 N2 #4 C7 7 3 10 3 0 -157.383 -0.102 0.776 -0.585 -0.145
O1 C6 #11 N2 #4 C8 7 3 10 1 0 -3.326 -0.443 -0.319 6.294 -0.147
O2 C7 #12 N2 #4 C6 7 3 10 3 0 157.383 -0.102 0.776 -0.585 -0.145
O2 C7 #12 N2 #4 C8 7 3 10 1 0 3.325 -0.443 -0.319 6.294 -0.147
O2 C7 #12 N3 #5 N1 7 3 10 10 0 -163.961 0.458 0.000 6.000 0.000
O2 C7 #12 N3 #5 C4 7 3 10 1 0 -40.191 2.304 -0.319 6.294 -0.147
N1 N3 #5 C4 #9 C3 10 10 1 2 0 66.411 0.008 0.000 0.000 0.300
N1 N3 #5 C4 #9 C5 10 10 1 1 5 -35.925 0.000 0.000 0.000 0.000
N1 N3 #5 C4 #9 H4 10 10 1 5 0 -162.376 0.059 0.000 0.000 0.300
N1 N3 #5 C7 #12 N2 10 10 3 10 0 9.776 0.173 0.000 6.000 0.000
N1 C1 #6 C2 #7 C3 10 1 2 2 0 67.342 -0.024 0.000 0.000 -0.650
N1 C1 #6 C2 #7 H2 10 1 2 5 0 -109.224 0.000 0.000 0.000 0.000
N1 C1 #6 C5 #10 C4 10 1 1 1 5 -54.893 -0.351 0.200 -0.800 1.500
N1 C1 #6 C5 #10 H51 10 1 1 5 0 61.056 0.000 0.000 0.000 0.427
N1 C1 #6 C5 #10 H52 10 1 1 5 0 -172.932 0.014 0.000 0.000 0.427
N1 C6 #11 N2 #4 C7 10 3 10 3 0 16.276 0.471 0.000 6.000 0.000
N1 C6 #11 N2 #4 C8 10 3 10 1 0 170.333 0.169 0.000 6.000 0.000
N2 C6 #11 N1 #3 N3 10 3 10 10 0 -9.777 0.173 0.000 6.000 0.000
N2 C6 #11 N1 #3 C1 10 3 10 1 0 -133.542 3.153 0.000 6.000 0.000
N2 C7 #12 N3 #5 C4 10 3 10 1 0 133.545 3.152 0.000 6.000 0.000
N3 N1 #3 C1 #6 C2 10 10 1 2 0 -66.409 0.008 0.000 0.000 0.300
N3 N1 #3 C1 #6 C5 10 10 1 1 5 35.928 0.000 0.000 0.000 0.000
N3 N1 #3 C1 #6 H1 10 10 1 5 0 162.373 0.059 0.000 0.000 0.300
N3 C4 #9 C3 #8 C2 10 1 2 2 0 -67.343 -0.024 0.000 0.000 -0.650
N3 C4 #9 C3 #8 H3 10 1 2 5 0 109.226 0.000 0.000 0.000 0.000
N3 C4 #9 C5 #10 C1 10 1 1 1 5 54.890 -0.351 0.200 -0.800 1.500
N3 C4 #9 C5 #10 H51 10 1 1 5 0 -61.063 0.000 0.000 0.000 0.427
N3 C4 #9 C5 #10 H52 10 1 1 5 0 172.931 0.014 0.000 0.000 0.427
N3 C7 #12 N2 #4 C6 10 3 10 3 0 -16.275 0.471 0.000 6.000 0.000
N3 C7 #12 N2 #4 C8 10 3 10 1 0 -170.333 0.169 0.000 6.000 0.000
C1 N1 #3 N3 #5 C4 1 10 10 1 5 -0.002 0.000 0.000 0.000 0.000
C1 N1 #3 N3 #5 C7 1 10 10 3 0 135.087 0.000 0.000 0.000 0.000
C1 C2 #7 C3 #8 C4 1 2 2 1 5 0.002 0.000 0.000 12.000 0.000
C1 C2 #7 C3 #8 H3 1 2 2 5 0 -176.489 0.045 0.000 12.000 0.000
C1 C5 #10 C4 #9 C3 1 1 1 2 5 -54.655 -0.345 0.200 -0.800 1.500
C1 C5 #10 C4 #9 H4 1 1 1 5 0 179.002 0.000 0.639 -0.630 0.264
C2 C1 #6 N1 #3 C6 2 1 10 3 0 58.125 0.002 0.000 0.000 1.000
C2 C1 #6 C5 #10 C4 2 1 1 1 5 54.656 -0.345 0.200 -0.800 1.500
C2 C1 #6 C5 #10 H51 2 1 1 5 0 170.605 0.000 0.321 -0.411 0.144
C2 C1 #6 C5 #10 H52 2 1 1 5 0 -63.384 -0.095 0.321 -0.411 0.144
C2 C3 #8 C4 #9 C5 2 2 1 1 5 36.093 -0.223 0.000 0.000 -0.650
C2 C3 #8 C4 #9 H4 2 2 1 5 0 162.943 -0.124 0.501 -0.410 -0.535
C3 C2 #7 C1 #6 C5 2 2 1 1 5 -36.096 -0.223 0.000 0.000 -0.650
C3 C2 #7 C1 #6 H1 2 2 1 5 0 -162.936 -0.124 0.501 -0.410 -0.535
C3 C4 #9 N3 #5 C7 2 1 10 3 0 -58.127 0.002 0.000 0.000 1.000
C3 C4 #9 C5 #10 H51 2 1 1 5 0 -170.608 0.000 0.321 -0.411 0.144
C3 C4 #9 C5 #10 H52 2 1 1 5 0 63.386 -0.095 0.321 -0.411 0.144
C4 N3 #5 N1 #3 C6 1 10 10 3 0 -135.089 0.000 0.000 0.000 0.000
C4 C3 #8 C2 #7 H2 1 2 2 5 0 176.491 0.045 0.000 12.000 0.000
C4 C5 #10 C1 #6 H1 1 1 1 5 0 -179.007 0.000 0.639 -0.630 0.264
C5 C1 #6 N1 #3 C6 1 1 10 3 0 160.462 0.275 -1.027 0.694 0.948
C5 C1 #6 C2 #7 H2 1 1 2 5 0 147.338 0.210 0.075 0.000 0.358
C5 C4 #9 N3 #5 C7 1 1 10 3 0 -160.463 0.275 -1.027 0.694 0.948
C5 C4 #9 C3 #8 H3 1 1 2 5 0 -147.338 0.210 0.075 0.000 0.358
C6 N1 #3 N3 #5 C7 3 10 10 3 0 0.001 0.000 0.000 0.000 0.000
C6 N1 #3 C1 #6 H1 3 10 1 5 0 -73.093 -0.105 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H81 3 10 1 5 0 -75.329 -0.037 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H82 3 10 1 5 0 43.919 -1.146 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H83 3 10 1 5 0 165.420 0.055 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H81 3 10 1 5 0 75.332 -0.036 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H82 3 10 1 5 0 -165.420 0.055 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H83 3 10 1 5 0 -43.919 -1.146 -2.099 1.363 0.021
C7 N3 #5 C4 #9 H4 3 10 1 5 0 73.086 -0.105 -2.099 1.363 0.021
H1 C1 #6 C2 #7 H2 5 1 2 5 0 20.497 -0.381 -0.523 -0.228 0.208
H1 C1 #6 C5 #10 H51 5 1 1 5 0 -63.058 -0.893 0.284 -1.386 0.314
H1 C1 #6 C5 #10 H52 5 1 1 5 0 62.954 -0.891 0.284 -1.386 0.314
H2 C2 #7 C3 #8 H3 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000
H3 C3 #8 C4 #9 H4 5 2 1 5 0 -20.488 -0.381 -0.523 -0.228 0.208
H4 C4 #9 C5 #10 H51 5 1 1 5 0 63.049 -0.893 0.284 -1.386 0.314
H4 C4 #9 C5 #10 H52 5 1 1 5 0 -62.957 -0.891 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.4769
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-63.271 14.014 34.939 -20.924 -75.031 -2.254
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O2 #2 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070
N3 #5 O1 #1 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070
C1 #6 O1 #1 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067
C1 #6 N2 #4 3.529 -0.020 0.254 -0.274 -12.812 3.914 0.070
C2 #7 O1 #1 3.441 0.019 0.301 -0.282 15.624 3.916 0.061
C2 #7 O2 #2 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061
C2 #7 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068
C2 #7 N3 #5 2.785 2.935 4.468 -1.533 9.117 4.055 0.068
C3 #8 O1 #1 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061
C3 #8 O2 #2 3.441 0.019 0.301 -0.282 15.625 3.916 0.061
C3 #8 N1 #3 2.785 2.935 4.467 -1.533 9.116 4.055 0.068
C3 #8 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068
C4 #9 O2 #2 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067
C4 #9 N2 #4 3.529 -0.020 0.254 -0.274 -12.811 3.914 0.070
C5 #10 N2 #4 4.279 -0.056 0.022 -0.078 0.000 3.914 0.070
C6 #11 O2 #2 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066
C6 #11 C2 #7 3.022 1.280 2.236 -0.956 -16.120 4.095 0.067
C6 #11 C3 #8 3.490 0.096 0.475 -0.379 -18.655 4.095 0.067
C6 #11 C4 #9 3.396 0.079 0.448 -0.369 21.855 3.961 0.068
C6 #11 C5 #10 3.656 -0.043 0.185 -0.229 0.000 3.961 0.068
C7 #12 O1 #1 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066
C7 #12 C1 #6 3.396 0.080 0.448 -0.369 21.856 3.961 0.068
C7 #12 C2 #7 3.490 0.096 0.475 -0.379 -18.656 4.095 0.067
C7 #12 C3 #8 3.022 1.280 2.236 -0.956 -16.120 4.095 0.067
C7 #12 C5 #10 3.656 -0.043 0.185 -0.229 0.000 3.961 0.068
C8 #13 O1 #1 2.905 0.652 1.344 -0.693 -14.416 3.747 0.067
C8 #13 O2 #2 2.905 0.652 1.344 -0.693 -14.416 3.747 0.067
C8 #13 N1 #3 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070
C8 #13 N3 #5 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070
H1 #14 O1 #1 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036
H1 #14 N3 #5 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030
H1 #14 C3 #8 3.277 0.021 0.148 -0.127 0.000 3.793 0.025
H1 #14 C4 #9 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028
H1 #14 C6 #11 3.011 0.082 0.268 -0.186 0.000 3.633 0.027
H2 #15 O1 #1 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036
H2 #15 N1 #3 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030
H2 #15 N3 #5 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030
H2 #15 C4 #9 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028
H2 #15 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H2 #15 C6 #11 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027
H2 #15 H1 #14 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022
H3 #16 O2 #2 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036
H3 #16 N1 #3 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030
H3 #16 N3 #5 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030
H3 #16 C1 #6 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028
H3 #16 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H3 #16 C7 #12 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027
H3 #16 H2 #15 2.656 -0.003 0.086 -0.089 2.070 2.970 0.022
H4 #17 O2 #2 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036
H4 #17 N1 #3 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030
H4 #17 C1 #6 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028
H4 #17 C2 #7 3.277 0.021 0.148 -0.127 0.000 3.793 0.025
H4 #17 C7 #12 3.011 0.082 0.268 -0.186 0.000 3.633 0.027
H4 #17 H3 #16 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022
H51 #18 N1 #3 2.576 0.730 1.214 -0.484 0.000 3.563 0.030
H51 #18 N3 #5 2.576 0.730 1.214 -0.484 0.000 3.563 0.030
H51 #18 C2 #7 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H51 #18 C3 #8 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H51 #18 H1 #14 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022
H51 #18 H4 #17 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022
H52 #19 N1 #3 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030
H52 #19 N3 #5 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030
H52 #19 C2 #7 2.608 1.052 1.604 -0.552 0.000 3.793 0.025
H52 #19 C3 #8 2.608 1.052 1.604 -0.552 0.000 3.793 0.025
H52 #19 H1 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H52 #19 H4 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H81 #20 O1 #1 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
H81 #20 O2 #2 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
H81 #20 C6 #11 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H81 #20 C7 #12 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H82 #21 O1 #1 2.726 0.101 0.342 -0.241 0.000 3.280 0.036
H82 #21 C6 #11 2.688 0.509 0.894 -0.385 0.000 3.633 0.027
H82 #21 C7 #12 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027
H83 #22 O2 #2 2.726 0.101 0.342 -0.241 0.000 3.280 0.036
H83 #22 C6 #11 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027
H83 #22 C7 #12 2.688 0.509 0.894 -0.385 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUDMUK
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 9 C3 #3 3 N4 #4 9
N5 #5 9 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 O10 #10 6 H71 #11 5 H72 #12 5
H81 #13 5 H82 #14 5 H83 #15 5 H91 #16 5
H92 #17 5 H93 #18 5 H10 #19 21 H1 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 N=C C3 #3 C=N N4 #4 N=N
N5 #5 N=N C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR O10 #10 OR H71 #11 HC H72 #12 HC
H81 #13 HC H82 #14 HC H83 #15 HC H91 #16 HC
H92 #17 HC H93 #18 HC H10 #19 HOR H1 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.487 N2 #2 -0.503 C3 #3 0.600 N4 #4 -0.211
N5 #5 -0.246 C6 #6 0.516 C7 #7 0.550 C8 #8 0.061
C9 #9 0.000 O10 #10 -0.680 H71 #11 0.000 H72 #12 0.000
H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000
H92 #17 0.000 H93 #18 0.000 H10 #19 0.400 H1 #20 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 O10 #10 0.000 H71 #11 0.000 H72 #12 0.000
H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000
H92 #17 0.000 H93 #18 0.000 H10 #19 0.000 H1 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.64434
Bond Stretching 0.99878
Angle Bending 10.73971
Out-of-Plane Bending 0.00002
Stretch-Bend 0.81604
Bond Torsion
Rotatable Bonds -2.39452
Ring Bonds 1.69145
Total Torsion -0.70307
Nonbonded
vdW Repulsion 31.49891
vdW Attraction -16.69279
Net vdW 14.80612
Electrostatic 25.98674
RMS gradient = 7.77E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 9 0 1.366 1.342 0.024 0.186 4.581
N1 #1 C6 #6 8 1 0 1.471 1.451 0.020 0.145 5.084
N1 #1 C7 #7 8 1 0 1.458 1.451 0.007 0.020 5.084
N2 #2 C3 #3 9 3 0 1.301 1.290 0.011 0.089 10.077
C3 #3 N4 #4 3 9 1 1.379 1.364 0.015 0.094 6.273
C3 #3 C8 #8 3 1 0 1.503 1.492 0.011 0.039 4.190
N4 #4 N5 #5 9 9 0 1.253 1.243 0.010 0.051 7.256
N5 #5 C6 #6 9 1 0 1.482 1.458 0.024 0.186 4.763
C6 #6 C9 #9 1 1 0 1.531 1.508 0.023 0.161 4.258
C6 #6 H1 #20 1 5 0 1.097 1.093 0.004 0.007 4.766
C7 #7 O10 #10 1 6 0 1.415 1.418 -0.003 0.003 5.047
C7 #7 H71 #11 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #7 H72 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H81 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #8 H82 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H83 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #9 H91 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #9 H92 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #9 H93 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
O10 #10 H10 #19 6 21 0 0.976 0.972 0.004 0.008 7.794
TOTAL BOND STRAIN ENERGY = 0.9988
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 8 1 0 116.285 114.240 2.045 0.107 1.182
N2 N1 #1 C7 9 8 1 0 114.582 114.240 0.342 0.003 1.182
C6 N1 #1 C7 1 8 1 0 112.913 107.018 5.895 0.796 1.090
N1 N2 #2 C3 8 9 3 0 115.402 108.822 6.580 1.255 1.386
N2 C3 #3 N4 9 3 9 1 126.605 120.094 6.511 0.993 1.119
N2 C3 #3 C8 9 3 1 0 119.172 119.788 -0.616 0.008 0.978
N4 C3 #3 C8 9 3 1 1 114.222 115.132 -0.910 0.019 1.038
C3 N4 #4 N5 3 9 9 1 119.056 108.355 10.701 3.229 1.390
N4 N5 #5 C6 9 9 1 0 119.338 110.005 9.333 2.331 1.306
N1 C6 #6 N5 8 1 9 0 111.947 114.080 -2.133 0.115 1.133
N1 C6 #6 C9 8 1 1 0 112.885 108.290 4.595 0.348 0.777
N1 C6 #6 H1 8 1 5 0 110.124 110.297 -0.173 0.000 0.653
N5 C6 #6 C9 9 1 1 0 105.643 108.194 -2.551 0.165 1.136
N5 C6 #6 H1 9 1 5 0 106.895 109.894 -2.999 0.148 0.733
C9 C6 #6 H1 1 1 5 0 109.075 110.549 -1.474 0.031 0.636
N1 C7 #7 O10 8 1 6 0 109.674 112.223 -2.549 0.193 1.333
N1 C7 #7 H71 8 1 5 0 114.197 110.297 3.900 0.212 0.653
N1 C7 #7 H72 8 1 5 0 109.475 110.297 -0.822 0.010 0.653
O10 C7 #7 H71 6 1 5 0 109.312 108.577 0.735 0.009 0.781
O10 C7 #7 H72 6 1 5 0 107.747 108.577 -0.830 0.012 0.781
H71 C7 #7 H72 5 1 5 0 106.203 108.836 -2.633 0.080 0.516
C3 C8 #8 H81 3 1 5 0 109.421 108.385 1.036 0.015 0.650
C3 C8 #8 H82 3 1 5 0 110.719 108.385 2.334 0.076 0.650
C3 C8 #8 H83 3 1 5 0 109.416 108.385 1.031 0.015 0.650
H81 C8 #8 H82 5 1 5 0 109.121 108.836 0.285 0.001 0.516
H81 C8 #8 H83 5 1 5 0 109.008 108.836 0.172 0.000 0.516
H82 C8 #8 H83 5 1 5 0 109.129 108.836 0.293 0.001 0.516
C6 C9 #9 H91 1 1 5 0 112.359 110.549 1.810 0.045 0.636
C6 C9 #9 H92 1 1 5 0 110.499 110.549 -0.050 0.000 0.636
C6 C9 #9 H93 1 1 5 0 111.153 110.549 0.604 0.005 0.636
H91 C9 #9 H92 5 1 5 0 107.028 108.836 -1.808 0.037 0.516
H91 C9 #9 H93 5 1 5 0 108.424 108.836 -0.412 0.002 0.516
H92 C9 #9 H93 5 1 5 0 107.151 108.836 -1.685 0.032 0.516
C7 O10 #10 H10 1 6 21 0 101.526 106.503 -4.977 0.446 0.793
TOTAL ANGLE STRAIN ENERGY = 10.7397
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 8 1 0 116.285 2.045 0.024 0.038 0.300
C6 N1 #1 N2 1 8 9 0 116.285 2.045 0.020 0.031 0.300
N2 N1 #1 C7 9 8 1 0 114.582 0.342 0.024 0.006 0.300
C7 N1 #1 N2 1 8 9 0 114.582 0.342 0.007 0.002 0.300
C6 N1 #1 C7 1 8 1 0 112.913 5.895 0.020 0.094 0.312
C7 N1 #1 C6 1 8 1 0 112.913 5.895 0.007 0.035 0.312
N1 N2 #2 C3 8 9 3 0 115.402 6.580 0.024 0.121 0.300
C3 N2 #2 N1 3 9 8 0 115.402 6.580 0.011 0.056 0.300
N2 C3 #3 N4 9 3 9 1 126.605 6.511 0.011 0.055 0.300
N4 C3 #3 N2 9 3 9 1 126.605 6.511 0.015 0.072 0.300
N2 C3 #3 C8 9 3 1 0 119.172 -0.616 0.011 -0.005 0.300
C8 C3 #3 N2 1 3 9 0 119.172 -0.616 0.011 -0.005 0.300
N4 C3 #3 C8 9 3 1 2 114.222 -0.910 0.015 -0.010 0.300
C8 C3 #3 N4 1 3 9 2 114.222 -0.910 0.011 -0.008 0.300
C3 N4 #4 N5 3 9 9 1 119.056 10.701 0.015 0.118 0.300
N5 N4 #4 C3 9 9 3 1 119.056 10.701 0.010 0.080 0.300
N4 N5 #5 C6 9 9 1 0 119.338 9.333 0.010 0.070 0.300
C6 N5 #5 N4 1 9 9 0 119.338 9.333 0.024 0.168 0.300
N1 C6 #6 N5 8 1 9 0 111.947 -2.133 0.020 -0.033 0.300
N5 C6 #6 N1 9 1 8 0 111.947 -2.133 0.024 -0.038 0.300
N1 C6 #6 C9 8 1 1 0 112.885 4.595 0.020 0.066 0.282
C9 C6 #6 N1 1 1 8 0 112.885 4.595 0.023 0.037 0.136
N1 C6 #6 H1 8 1 5 0 110.124 -0.173 0.020 -0.003 0.358
H1 C6 #6 N1 5 1 8 0 110.124 -0.173 0.004 0.000 0.027
N5 C6 #6 C9 9 1 1 0 105.643 -2.551 0.024 -0.046 0.300
C9 C6 #6 N5 1 1 9 0 105.643 -2.551 0.023 -0.045 0.300
N5 C6 #6 H1 9 1 5 0 106.895 -2.999 0.024 -0.075 0.418
H1 C6 #6 N5 5 1 9 0 106.895 -2.999 0.004 -0.001 0.040
C9 C6 #6 H1 1 1 5 0 109.075 -1.474 0.023 -0.020 0.227
H1 C6 #6 C9 5 1 1 0 109.075 -1.474 0.004 -0.001 0.070
N1 C7 #7 O10 8 1 6 0 109.674 -2.549 0.007 -0.014 0.300
O10 C7 #7 N1 6 1 8 0 109.674 -2.549 -0.003 0.006 0.300
N1 C7 #7 H71 8 1 5 0 114.197 3.900 0.007 0.026 0.358
H71 C7 #7 N1 5 1 8 0 114.197 3.900 -0.001 0.000 0.027
N1 C7 #7 H72 8 1 5 0 109.475 -0.822 0.007 -0.006 0.358
H72 C7 #7 N1 5 1 8 0 109.475 -0.822 0.003 0.000 0.027
O10 C7 #7 H71 6 1 5 0 109.312 0.735 -0.003 -0.002 0.436
H71 C7 #7 O10 5 1 6 0 109.312 0.735 -0.001 0.000 0.013
O10 C7 #7 H72 6 1 5 0 107.747 -0.830 -0.003 0.003 0.436
H72 C7 #7 O10 5 1 6 0 107.747 -0.830 0.003 0.000 0.013
H71 C7 #7 H72 5 1 5 0 106.203 -2.633 -0.001 0.000 0.115
H72 C7 #7 H71 5 1 5 0 106.203 -2.633 0.003 -0.002 0.115
C3 C8 #8 H81 3 1 5 0 109.421 1.036 0.011 0.005 0.157
H81 C8 #8 C3 5 1 3 0 109.421 1.036 0.001 0.000 0.115
C3 C8 #8 H82 3 1 5 0 110.719 2.334 0.011 0.011 0.157
H82 C8 #8 C3 5 1 3 0 110.719 2.334 0.000 0.000 0.115
C3 C8 #8 H83 3 1 5 0 109.416 1.031 0.011 0.005 0.157
H83 C8 #8 C3 5 1 3 0 109.416 1.031 0.001 0.000 0.115
H81 C8 #8 H82 5 1 5 0 109.121 0.285 0.001 0.000 0.115
H82 C8 #8 H81 5 1 5 0 109.121 0.285 0.000 0.000 0.115
H81 C8 #8 H83 5 1 5 0 109.008 0.172 0.001 0.000 0.115
H83 C8 #8 H81 5 1 5 0 109.008 0.172 0.001 0.000 0.115
H82 C8 #8 H83 5 1 5 0 109.129 0.293 0.000 0.000 0.115
H83 C8 #8 H82 5 1 5 0 109.129 0.293 0.001 0.000 0.115
C6 C9 #9 H91 1 1 5 0 112.359 1.810 0.023 0.024 0.227
H91 C9 #9 C6 5 1 1 0 112.359 1.810 0.000 0.000 0.070
C6 C9 #9 H92 1 1 5 0 110.499 -0.050 0.023 -0.001 0.227
H92 C9 #9 C6 5 1 1 0 110.499 -0.050 0.003 0.000 0.070
C6 C9 #9 H93 1 1 5 0 111.153 0.604 0.023 0.008 0.227
H93 C9 #9 C6 5 1 1 0 111.153 0.604 0.003 0.000 0.070
H91 C9 #9 H92 5 1 5 0 107.028 -1.808 0.000 0.000 0.115
H92 C9 #9 H91 5 1 5 0 107.028 -1.808 0.003 -0.002 0.115
H91 C9 #9 H93 5 1 5 0 108.424 -0.412 0.000 0.000 0.115
H93 C9 #9 H91 5 1 5 0 108.424 -0.412 0.003 0.000 0.115
H92 C9 #9 H93 5 1 5 0 107.151 -1.685 0.003 -0.002 0.115
H93 C9 #9 H92 5 1 5 0 107.151 -1.685 0.003 -0.001 0.115
C7 O10 #10 H10 1 6 21 0 101.526 -4.977 -0.003 0.009 0.256
H10 O10 #10 C7 21 6 1 0 101.526 -4.977 0.004 -0.007 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8160
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C6 C7 #7 9 8 1 1 40.265 0.000 0.000
N2 N1 C7 C6 #6 9 8 1 1 -39.587 0.000 0.000
C6 N1 C7 N2 #2 1 8 1 9 38.986 0.000 0.000
N2 C3 N4 C8 #8 9 3 9 1 0.000 0.000 0.130
N2 C3 C8 N4 #4 9 3 1 9 0.000 0.000 0.130
N4 C3 C8 N2 #2 9 3 1 9 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 N4 8 9 3 9 0 1.433 0.010 0.000 16.000 0.000
N1 N2 #2 C3 #3 C8 8 9 3 1 0 -178.506 0.011 0.000 16.000 0.000
N1 C6 #6 N5 #5 N4 8 1 9 9 0 -25.224 0.000 0.000 0.000 0.000
N1 C6 #6 C9 #9 H91 8 1 1 5 0 67.855 -1.558 -0.744 -1.235 0.337
N1 C6 #6 C9 #9 H92 8 1 1 5 0 -172.684 -0.011 -0.744 -1.235 0.337
N1 C6 #6 C9 #9 H93 8 1 1 5 0 -53.853 -1.388 -0.744 -1.235 0.337
N1 C7 #7 O10 #10 H10 8 1 6 21 0 -40.780 0.047 0.000 0.000 0.200
N2 N1 #1 C6 #6 N5 9 8 1 9 0 39.238 0.014 0.000 -0.300 0.500
N2 N1 #1 C6 #6 C9 9 8 1 1 0 158.292 0.104 0.000 -0.300 0.500
N2 N1 #1 C6 #6 H1 9 8 1 5 0 -79.536 -0.170 0.000 -0.300 0.500
N2 N1 #1 C7 #7 O10 9 8 1 6 0 59.162 -0.221 0.000 -0.300 0.500
N2 N1 #1 C7 #7 H71 9 8 1 5 0 -177.765 0.001 0.000 -0.300 0.500
N2 N1 #1 C7 #7 H72 9 8 1 5 0 -58.859 -0.219 0.000 -0.300 0.500
N2 C3 #3 N4 #4 N5 9 3 9 9 1 13.454 0.097 0.000 1.800 0.000
N2 C3 #3 C8 #8 H81 9 3 1 5 0 -120.646 0.596 0.000 0.400 0.300
N2 C3 #3 C8 #8 H82 9 3 1 5 0 -0.334 0.300 0.000 0.400 0.300
N2 C3 #3 C8 #8 H83 9 3 1 5 0 119.984 0.600 0.000 0.400 0.300
C3 N2 #2 N1 #1 C6 3 9 8 1 0 -28.104 0.799 0.000 3.600 0.000
C3 N2 #2 N1 #1 C7 3 9 8 1 0 -162.808 0.315 0.000 3.600 0.000
C3 N4 #4 N5 #5 C6 3 9 9 1 0 0.671 0.002 0.000 12.000 0.000
N4 C3 #3 C8 #8 H81 9 3 1 5 2 59.408 0.371 0.000 0.500 0.350
N4 C3 #3 C8 #8 H82 9 3 1 5 2 179.720 0.000 0.000 0.500 0.350
N4 C3 #3 C8 #8 H83 9 3 1 5 2 -59.962 0.375 0.000 0.500 0.350
N4 N5 #5 C6 #6 C9 9 9 1 1 0 -148.469 0.000 0.000 0.000 0.000
N4 N5 #5 C6 #6 H1 9 9 1 5 0 95.444 0.000 0.000 0.000 0.000
N5 N4 #4 C3 #3 C8 9 9 3 1 1 -166.604 0.097 0.000 1.800 0.000
N5 C6 #6 N1 #1 C7 9 1 8 1 0 174.675 0.007 0.000 -0.300 0.500
N5 C6 #6 C9 #9 H91 9 1 1 5 0 -169.497 0.022 0.000 0.000 0.300
N5 C6 #6 C9 #9 H92 9 1 1 5 0 -50.036 0.020 0.000 0.000 0.300
N5 C6 #6 C9 #9 H93 9 1 1 5 0 68.795 0.016 0.000 0.000 0.300
C6 N1 #1 C7 #7 O10 1 8 1 6 0 -77.062 -0.192 0.000 -0.300 0.500
C6 N1 #1 C7 #7 H71 1 8 1 5 0 46.011 0.206 0.393 -0.385 0.562
C6 N1 #1 C7 #7 H72 1 8 1 5 0 164.917 0.064 0.393 -0.385 0.562
C7 N1 #1 C6 #6 C9 1 8 1 1 0 -66.271 0.358 -0.439 0.786 0.272
C7 N1 #1 C6 #6 H1 1 8 1 5 0 55.902 0.049 0.393 -0.385 0.562
H71 C7 #7 O10 #10 H10 5 1 6 21 0 -166.691 0.034 0.596 -0.276 0.346
H72 C7 #7 O10 #10 H10 5 1 6 21 0 78.310 0.167 0.596 -0.276 0.346
H91 C9 #9 C6 #6 H1 5 1 1 5 0 -54.905 -0.699 0.284 -1.386 0.314
H92 C9 #9 C6 #6 H1 5 1 1 5 0 64.556 -0.923 0.284 -1.386 0.314
H93 C9 #9 C6 #6 H1 5 1 1 5 0 -176.612 -0.002 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.7031
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
38.398 14.806 31.499 -16.693 25.987 -2.395
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 N1 #1 2.713 2.814 4.333 -1.519 9.264 3.917 0.071
N5 #5 N2 #2 2.775 1.519 2.601 -1.082 10.909 3.789 0.072
C6 #6 C3 #3 2.650 3.817 5.624 -1.808 28.558 3.961 0.068
C7 #7 C3 #3 3.539 -0.007 0.275 -0.282 22.898 3.961 0.068
C7 #7 N4 #4 4.132 -0.060 0.029 -0.090 -9.214 3.867 0.069
C7 #7 N5 #5 3.754 -0.067 0.101 -0.168 -8.858 3.867 0.069
C8 #8 N1 #1 3.654 -0.039 0.207 -0.245 -1.998 3.984 0.070
C8 #8 N5 #5 3.575 -0.046 0.186 -0.231 -1.031 3.867 0.069
C8 #8 C6 #6 4.130 -0.063 0.037 -0.099 2.501 3.938 0.068
C9 #9 N2 #2 3.721 -0.065 0.113 -0.178 0.000 3.867 0.069
C9 #9 C3 #3 4.022 -0.067 0.056 -0.123 0.000 3.961 0.068
C9 #9 N4 #4 3.522 -0.032 0.223 -0.255 0.000 3.867 0.069
C9 #9 C7 #7 3.035 0.725 1.458 -0.733 0.000 3.938 0.068
O10 #10 N2 #2 2.809 0.900 1.740 -0.840 29.800 3.682 0.073
O10 #10 C3 #3 3.887 -0.066 0.050 -0.116 -34.416 3.799 0.067
O10 #10 N5 #5 4.279 -0.044 0.010 -0.054 12.831 3.682 0.073
O10 #10 C6 #6 3.015 0.407 0.986 -0.580 -28.508 3.771 0.068
O10 #10 C9 #9 3.868 -0.066 0.049 -0.115 0.000 3.771 0.068
H71 #11 N2 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031
H71 #11 C6 #6 2.665 0.516 0.909 -0.393 0.000 3.599 0.028
H71 #11 C9 #9 2.678 0.485 0.865 -0.381 0.000 3.599 0.028
H72 #12 N2 #2 2.647 0.416 0.789 -0.373 0.000 3.489 0.031
H72 #12 C3 #3 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027
H72 #12 C6 #6 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H81 #13 N2 #2 3.131 -0.006 0.120 -0.126 0.000 3.489 0.031
H81 #13 N4 #4 2.691 0.329 0.665 -0.335 0.000 3.489 0.031
H81 #13 N5 #5 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031
H82 #14 N1 #1 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028
H82 #14 N2 #2 2.527 0.749 1.251 -0.502 0.000 3.489 0.031
H82 #14 N4 #4 3.351 -0.029 0.052 -0.081 0.000 3.489 0.031
H83 #15 N2 #2 3.128 -0.006 0.122 -0.127 0.000 3.489 0.031
H83 #15 N4 #4 2.695 0.322 0.654 -0.332 0.000 3.489 0.031
H91 #16 N1 #1 2.859 0.250 0.528 -0.278 0.000 3.667 0.028
H91 #16 N5 #5 3.377 -0.030 0.047 -0.077 0.000 3.489 0.031
H91 #16 C7 #7 2.834 0.217 0.482 -0.265 0.000 3.599 0.028
H91 #16 O10 #10 3.593 -0.030 0.013 -0.042 0.000 3.325 0.035
H91 #16 H71 #11 2.132 0.575 0.942 -0.367 0.000 2.970 0.022
H92 #17 N1 #1 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028
H92 #17 N4 #4 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031
H92 #17 N5 #5 2.563 0.632 1.091 -0.459 0.000 3.489 0.031
H93 #18 N1 #1 2.737 0.459 0.827 -0.368 0.000 3.667 0.028
H93 #18 N4 #4 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031
H93 #18 N5 #5 2.727 0.270 0.577 -0.308 0.000 3.489 0.031
H93 #18 C7 #7 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028
H93 #18 H71 #11 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022
H10 #19 N1 #1 2.286 0.017 0.107 -0.090 -20.768 2.657 0.017
H10 #19 N2 #2 2.240 0.008 0.092 -0.084 -29.174 2.561 0.018
H10 #19 C3 #3 3.256 -0.033 0.039 -0.071 24.110 3.299 0.033
H10 #19 C6 #6 3.080 -0.027 0.072 -0.099 21.901 3.276 0.033
H10 #19 H71 #11 2.790 -0.021 0.021 -0.043 0.000 2.792 0.021
H10 #19 H72 #12 2.319 0.060 0.201 -0.141 0.000 2.792 0.021
H1 #20 N2 #2 2.851 0.125 0.357 -0.232 0.000 3.489 0.031
H1 #20 C3 #3 3.096 0.040 0.195 -0.155 0.000 3.633 0.027
H1 #20 N4 #4 2.889 0.095 0.308 -0.213 0.000 3.489 0.031
H1 #20 C7 #7 2.675 0.491 0.875 -0.383 0.000 3.599 0.028
H1 #20 O10 #10 2.713 0.146 0.411 -0.265 0.000 3.325 0.035
H1 #20 H71 #11 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H1 #20 H91 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H1 #20 H92 #17 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H1 #20 H93 #18 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H1 #20 H10 #19 2.804 -0.021 0.020 -0.041 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUGMUN
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 N1 #2 9 N2 #3 42 C1 #4 3
C2 #5 4 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 37 H1 #12 21
H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- N1 #2 N=C N2 #3 NSP C1 #4 C=N
C2 #5 CSP C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 CB H1 #12 HO
H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.337 N1 #2 -0.513 N2 #3 -0.557 C1 #4 0.469
C2 #5 0.452 C3 #6 0.086 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 H1 #12 0.400
H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150
H8 #17 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.65885
Bond Stretching 1.85511
Angle Bending 5.51224
Out-of-Plane Bending 0.00000
Stretch-Bend 0.76946
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 39.25140
vdW Attraction -17.00916
Net vdW 22.24224
Electrostatic 53.27980
RMS gradient = 1.90E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #2 6 9 0 1.402 1.395 0.007 0.014 4.491
O1 #1 H1 #12 6 21 0 0.976 0.972 0.004 0.010 7.794
N1 #2 C1 #4 9 3 0 1.304 1.290 0.014 0.135 10.077
N2 #3 C2 #5 42 4 0 1.164 1.160 0.004 0.015 16.582
C1 #4 C2 #5 3 4 1 1.452 1.438 0.014 0.066 5.135
C1 #4 C3 #6 3 37 1 1.485 1.457 0.028 0.245 4.488
C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.323 5.573
C3 #6 C8 #11 37 37 0 1.403 1.374 0.029 0.315 5.573
C4 #7 C5 #8 37 37 0 1.397 1.374 0.023 0.196 5.573
C4 #7 H4 #13 37 5 0 1.088 1.084 0.004 0.007 5.306
C5 #8 C6 #9 37 37 0 1.393 1.374 0.019 0.140 5.573
C5 #8 H5 #14 37 5 0 1.087 1.084 0.003 0.005 5.306
C6 #9 C7 #10 37 37 0 1.394 1.374 0.020 0.149 5.573
C6 #9 H6 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.218 5.573
C7 #10 H7 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #11 H8 #17 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 1.8551
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.900 101.592 1.308 0.041 1.115
O1 N1 #2 C1 6 9 3 0 113.235 106.872 6.363 1.339 1.579
N1 C1 #4 C2 9 3 4 1 118.595 109.833 8.762 1.884 1.192
N1 C1 #4 C3 9 3 37 1 122.313 119.569 2.744 0.161 0.997
C2 C1 #4 C3 4 3 37 2 119.092 114.081 5.011 0.512 0.964
N2 C2 #5 C1 42 4 3 1 176.831 180.000 -3.169 0.103 0.469
C1 C3 #6 C4 3 37 37 1 118.843 114.475 4.368 0.324 0.798
C1 C3 #6 C8 3 37 37 1 122.056 114.475 7.581 0.952 0.798
C4 C3 #6 C8 37 37 37 0 119.101 119.977 -0.876 0.011 0.669
C3 C4 #7 C5 37 37 37 0 120.465 119.977 0.488 0.003 0.669
C3 C4 #7 H4 37 37 5 0 120.704 120.571 0.133 0.000 0.563
C5 C4 #7 H4 37 37 5 0 118.830 120.571 -1.741 0.038 0.563
C4 C5 #8 C6 37 37 37 0 120.020 119.977 0.043 0.000 0.669
C4 C5 #8 H5 37 37 5 0 119.963 120.571 -0.608 0.005 0.563
C6 C5 #8 H5 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C5 C6 #9 C7 37 37 37 0 119.994 119.977 0.017 0.000 0.669
C5 C6 #9 H6 37 37 5 0 120.001 120.571 -0.570 0.004 0.563
C7 C6 #9 H6 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C6 C7 #10 C8 37 37 37 0 120.222 119.977 0.245 0.001 0.669
C6 C7 #10 H7 37 37 5 0 119.857 120.571 -0.714 0.006 0.563
C8 C7 #10 H7 37 37 5 0 119.921 120.571 -0.650 0.005 0.563
C3 C8 #11 C7 37 37 37 0 120.197 119.977 0.220 0.001 0.669
C3 C8 #11 H8 37 37 5 0 121.920 120.571 1.349 0.022 0.563
C7 C8 #11 H8 37 37 5 0 117.882 120.571 -2.689 0.091 0.563
TOTAL ANGLE STRAIN ENERGY = 5.5122
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.900 1.308 0.007 0.006 0.300
H1 O1 #1 N1 21 6 9 0 102.900 1.308 0.004 0.001 0.100
O1 N1 #2 C1 6 9 3 0 113.235 6.363 0.007 0.031 0.300
C1 N1 #2 O1 3 9 6 0 113.235 6.363 0.014 0.066 0.300
N1 C1 #4 C2 9 3 4 1 118.595 8.762 0.014 0.091 0.300
C2 C1 #4 N1 4 3 9 1 118.595 8.762 0.014 0.089 0.300
N1 C1 #4 C3 9 3 37 2 122.313 2.744 0.014 0.029 0.300
C3 C1 #4 N1 37 3 9 2 122.313 2.744 0.028 0.059 0.300
C2 C1 #4 C3 4 3 37 3 119.092 5.011 0.014 0.051 0.300
C3 C1 #4 C2 37 3 4 3 119.092 5.011 0.028 0.107 0.300
C1 C3 #6 C4 3 37 37 1 118.843 4.368 0.028 0.056 0.179
C4 C3 #6 C1 37 37 3 1 118.843 4.368 0.029 0.070 0.217
C1 C3 #6 C8 3 37 37 1 122.056 7.581 0.028 0.097 0.179
C8 C3 #6 C1 37 37 3 1 122.056 7.581 0.029 0.119 0.217
C4 C3 #6 C8 37 37 37 0 119.101 -0.876 0.029 0.026 -0.411
C8 C3 #6 C4 37 37 37 0 119.101 -0.876 0.029 0.026 -0.411
C3 C4 #7 C5 37 37 37 0 120.465 0.488 0.029 -0.015 -0.411
C5 C4 #7 C3 37 37 37 0 120.465 0.488 0.023 -0.011 -0.411
C3 C4 #7 H4 37 37 5 0 120.704 0.133 0.029 0.002 0.250
H4 C4 #7 C3 5 37 37 0 120.704 0.133 0.004 0.000 0.279
C5 C4 #7 H4 37 37 5 0 118.830 -1.741 0.023 -0.025 0.250
H4 C4 #7 C5 5 37 37 0 118.830 -1.741 0.004 -0.005 0.279
C4 C5 #8 C6 37 37 37 0 120.020 0.043 0.023 -0.001 -0.411
C6 C5 #8 C4 37 37 37 0 120.020 0.043 0.019 -0.001 -0.411
C4 C5 #8 H5 37 37 5 0 119.963 -0.608 0.023 -0.009 0.250
H5 C5 #8 C4 5 37 37 0 119.963 -0.608 0.003 -0.001 0.279
C6 C5 #8 H5 37 37 5 0 120.017 -0.554 0.019 -0.007 0.250
H5 C5 #8 C6 5 37 37 0 120.017 -0.554 0.003 -0.001 0.279
C5 C6 #9 C7 37 37 37 0 119.994 0.017 0.019 0.000 -0.411
C7 C6 #9 C5 37 37 37 0 119.994 0.017 0.020 0.000 -0.411
C5 C6 #9 H6 37 37 5 0 120.001 -0.570 0.019 -0.007 0.250
H6 C6 #9 C5 5 37 37 0 120.001 -0.570 0.004 -0.001 0.279
C7 C6 #9 H6 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250
H6 C6 #9 C7 5 37 37 0 120.005 -0.566 0.004 -0.001 0.279
C6 C7 #10 C8 37 37 37 0 120.222 0.245 0.020 -0.005 -0.411
C8 C7 #10 C6 37 37 37 0 120.222 0.245 0.024 -0.006 -0.411
C6 C7 #10 H7 37 37 5 0 119.857 -0.714 0.020 -0.009 0.250
H7 C7 #10 C6 5 37 37 0 119.857 -0.714 0.004 -0.002 0.279
C8 C7 #10 H7 37 37 5 0 119.921 -0.650 0.024 -0.010 0.250
H7 C7 #10 C8 5 37 37 0 119.921 -0.650 0.004 -0.002 0.279
C3 C8 #11 C7 37 37 37 0 120.197 0.220 0.029 -0.007 -0.411
C7 C8 #11 C3 37 37 37 0 120.197 0.220 0.024 -0.005 -0.411
C3 C8 #11 H8 37 37 5 0 121.920 1.349 0.029 0.024 0.250
H8 C8 #11 C3 5 37 37 0 121.920 1.349 0.004 0.004 0.279
C7 C8 #11 H8 37 37 5 0 117.882 -2.689 0.024 -0.040 0.250
H8 C8 #11 C7 5 37 37 0 117.882 -2.689 0.004 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7695
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C3 #6 9 3 4 37 0.000 0.000 0.130
N1 C1 C3 C2 #5 9 3 37 4 0.000 0.000 0.130
C2 C1 C3 N1 #2 4 3 37 9 0.000 0.000 0.130
C1 C3 C4 C8 #11 3 37 37 37 0.000 0.000 0.027
C1 C3 C8 C4 #7 3 37 37 37 0.000 0.000 0.027
C4 C3 C8 C1 #4 37 37 37 3 0.000 0.000 0.027
C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #10 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015
C3 C8 C7 H8 #17 37 37 37 5 0.000 0.000 0.015
C3 C8 H8 C7 #10 37 37 5 37 0.000 0.000 0.015
C7 C8 H8 C3 #6 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #2 C1 #4 C2 6 9 3 4 0 0.002 0.000 0.000 16.000 0.000
O1 N1 #2 C1 #4 C3 6 9 3 37 0 -180.000 0.000 0.000 16.000 0.000
N1 C1 #4 C3 #6 C4 9 3 37 37 1 0.000 0.000 0.000 2.500 0.000
N1 C1 #4 C3 #6 C8 9 3 37 37 1 -180.000 0.000 0.000 2.500 0.000
C1 N1 #2 O1 #1 H1 3 9 6 21 0 180.000 0.000 0.000 3.600 0.000
C1 C3 #6 C4 #7 C5 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C1 C3 #6 C4 #7 H4 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C1 C3 #6 C8 #11 C7 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C1 C3 #6 C8 #11 H8 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #4 C3 #6 C4 4 3 37 37 1 179.998 0.000 0.000 2.500 0.000
C2 C1 #4 C3 #6 C8 4 3 37 37 1 -0.001 0.000 0.000 2.500 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C3 C8 #11 C7 #10 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C8 #11 C7 #10 H7 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C3 #6 C8 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C3 #6 C8 #11 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 C3 #6 C4 #7 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 C7 #10 C6 #9 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
75.522 22.242 39.251 -17.009 53.280 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #3 O1 #1 3.311 0.009 0.324 -0.316 18.549 3.742 0.071
N2 #3 N1 #2 3.456 -0.018 0.269 -0.286 20.303 3.841 0.072
C2 #5 O1 #1 2.552 4.532 6.516 -1.983 -14.586 3.909 0.064
C3 #6 O1 #1 3.673 -0.047 0.149 -0.197 -1.943 3.936 0.063
C3 #6 N2 #3 3.556 0.025 0.344 -0.319 -3.316 4.055 0.068
C4 #7 O1 #1 4.257 -0.052 0.023 -0.075 3.897 3.936 0.063
C4 #7 N1 #2 2.862 1.920 3.103 -1.183 6.581 4.015 0.066
C4 #7 C2 #5 3.803 -0.032 0.217 -0.249 -4.383 4.174 0.068
C5 #8 N1 #2 4.259 -0.059 0.031 -0.090 5.931 4.015 0.066
C5 #8 C1 #4 3.778 -0.042 0.184 -0.227 -4.575 4.095 0.067
C6 #9 C1 #4 4.290 -0.062 0.037 -0.099 -5.381 4.095 0.067
C6 #9 C3 #6 2.805 3.822 5.631 -1.810 -1.128 4.193 0.068
C7 #10 C1 #4 3.803 -0.047 0.170 -0.217 -4.545 4.095 0.067
C7 #10 C2 #5 4.335 -0.064 0.042 -0.106 -5.136 4.174 0.068
C7 #10 C4 #7 2.788 4.047 5.926 -1.879 1.974 4.193 0.068
C8 #11 N1 #2 3.717 -0.045 0.175 -0.220 5.088 4.015 0.066
C8 #11 N2 #3 3.624 -0.007 0.275 -0.283 7.554 4.055 0.068
C8 #11 C2 #5 2.937 2.265 3.577 -1.312 -5.655 4.174 0.068
C8 #11 C5 #8 2.794 3.975 5.831 -1.856 1.971 4.193 0.068
H1 #12 C1 #4 3.029 -0.019 0.095 -0.114 15.168 3.299 0.033
H1 #12 C2 #5 3.516 -0.030 0.019 -0.049 16.842 3.384 0.032
H4 #13 N1 #2 2.542 0.699 1.183 -0.484 -9.860 3.489 0.031
H4 #13 C1 #4 2.700 0.481 0.855 -0.375 6.368 3.633 0.027
H4 #13 C6 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H4 #13 C7 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #13 C8 #11 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H5 #14 C3 #6 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H5 #14 C7 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #14 C8 #11 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #14 H4 #13 2.465 0.063 0.208 -0.145 2.228 2.970 0.022
H6 #15 C3 #6 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H6 #15 C4 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #15 C8 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #15 H5 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H7 #16 C3 #6 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H7 #16 C4 #7 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #16 C5 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #16 H6 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H8 #17 N2 #3 2.971 0.077 0.271 -0.194 -9.186 3.563 0.030
H8 #17 C1 #4 2.787 0.315 0.621 -0.306 6.174 3.633 0.027
H8 #17 C2 #5 2.617 0.950 1.473 -0.523 8.443 3.763 0.025
H8 #17 C4 #7 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025
H8 #17 C5 #8 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H8 #17 C6 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H8 #17 H7 #16 2.449 0.072 0.223 -0.151 2.242 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUGWIL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32
O3 #5 32 O4 #6 32 N1 #7 43 C1 #8 1
C2 #9 1 C3 #10 1 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5 H9 #19 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S
O3 #5 O2S O4 #6 O2S N1 #7 NSO2 C1 #8 CR
C2 #9 CR C3 #10 CR H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC H9 #19 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650
O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.632 C1 #8 0.105
C2 #9 0.105 C3 #10 0.356 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000 H9 #19 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000 H9 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -157.51276
Bond Stretching 0.86022
Angle Bending 4.12588
Out-of-Plane Bending 0.00000
Stretch-Bend -0.65623
Bond Torsion
Rotatable Bonds 8.04052
Ring Bonds 0.00000
Total Torsion 8.04052
Nonbonded
vdW Repulsion 24.90786
vdW Attraction -17.05771
Net vdW 7.85014
Electrostatic -177.73331
RMS gradient = 9.50E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 32 0 1.446 1.450 -0.004 0.010 10.748
S1 #1 O2 #4 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 N1 #7 18 43 0 1.671 1.710 -0.039 0.382 3.301
S1 #1 C1 #8 18 1 0 1.785 1.772 0.013 0.038 3.258
S2 #2 O3 #5 18 32 0 1.447 1.450 -0.003 0.007 10.748
S2 #2 O4 #6 18 32 0 1.451 1.450 0.001 0.001 10.748
S2 #2 N1 #7 18 43 0 1.672 1.710 -0.038 0.371 3.301
S2 #2 C2 #9 18 1 0 1.784 1.772 0.012 0.033 3.258
N1 #7 C3 #10 43 1 0 1.473 1.472 0.001 0.000 3.971
C1 #8 H1 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #8 H2 #12 1 5 0 1.089 1.093 -0.004 0.007 4.766
C1 #8 H3 #13 1 5 0 1.091 1.093 -0.002 0.002 4.766
C2 #9 H4 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #9 H5 #15 1 5 0 1.089 1.093 -0.004 0.007 4.766
C2 #9 H6 #16 1 5 0 1.091 1.093 -0.002 0.001 4.766
C3 #10 H7 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #10 H8 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #10 H9 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.8602
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.347 120.924 -1.577 0.087 1.569
O1 S1 #1 N1 32 18 43 0 109.391 108.548 0.843 0.024 1.569
O1 S1 #1 C1 32 18 1 0 108.220 107.066 1.154 0.042 1.446
O2 S1 #1 N1 32 18 43 0 107.572 108.548 -0.976 0.033 1.569
O2 S1 #1 C1 32 18 1 0 107.117 107.066 0.051 0.000 1.446
N1 S1 #1 C1 43 18 1 0 104.148 98.014 6.134 1.144 1.449
O3 S2 #2 O4 32 18 32 0 119.438 120.924 -1.486 0.077 1.569
O3 S2 #2 N1 32 18 43 0 108.512 108.548 -0.036 0.000 1.569
O3 S2 #2 C2 32 18 1 0 109.502 107.066 2.436 0.185 1.446
O4 S2 #2 N1 32 18 43 0 107.207 108.548 -1.341 0.062 1.569
O4 S2 #2 C2 32 18 1 0 106.458 107.066 -0.608 0.012 1.446
N1 S2 #2 C2 43 18 1 0 104.761 98.014 6.747 1.378 1.449
S1 N1 #7 S2 18 43 18 0 120.019 120.463 -0.444 0.005 1.144
S1 N1 #7 C3 18 43 1 0 116.380 115.011 1.369 0.045 1.116
S2 N1 #7 C3 18 43 1 0 114.334 115.011 -0.677 0.011 1.116
S1 C1 #8 H1 18 1 5 0 107.355 106.855 0.500 0.004 0.663
S1 C1 #8 H2 18 1 5 0 110.197 106.855 3.342 0.159 0.663
S1 C1 #8 H3 18 1 5 0 109.417 106.855 2.562 0.094 0.663
H1 C1 #8 H2 5 1 5 0 108.974 108.836 0.138 0.000 0.516
H1 C1 #8 H3 5 1 5 0 109.252 108.836 0.416 0.002 0.516
H2 C1 #8 H3 5 1 5 0 111.547 108.836 2.711 0.082 0.516
S2 C2 #9 H4 18 1 5 0 107.394 106.855 0.539 0.004 0.663
S2 C2 #9 H5 18 1 5 0 110.405 106.855 3.550 0.179 0.663
S2 C2 #9 H6 18 1 5 0 109.044 106.855 2.189 0.069 0.663
H4 C2 #9 H5 5 1 5 0 108.658 108.836 -0.178 0.000 0.516
H4 C2 #9 H6 5 1 5 0 109.264 108.836 0.428 0.002 0.516
H5 C2 #9 H6 5 1 5 0 111.962 108.836 3.126 0.108 0.516
N1 C3 #10 H7 43 1 5 0 112.181 109.083 3.098 0.142 0.692
N1 C3 #10 H8 43 1 5 0 110.929 109.083 1.846 0.051 0.692
N1 C3 #10 H9 43 1 5 0 109.985 109.083 0.902 0.012 0.692
H7 C3 #10 H8 5 1 5 0 108.013 108.836 -0.823 0.008 0.516
H7 C3 #10 H9 5 1 5 0 105.920 108.836 -2.916 0.098 0.516
H8 C3 #10 H9 5 1 5 0 109.663 108.836 0.827 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1259
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.347 -1.577 -0.004 0.006 0.404
O2 S1 #1 O1 32 18 32 0 119.347 -1.577 0.000 0.000 0.404
O1 S1 #1 N1 32 18 43 0 109.391 0.843 -0.004 -0.003 0.384
N1 S1 #1 O1 43 18 32 0 109.391 0.843 -0.039 -0.023 0.281
O1 S1 #1 C1 32 18 1 0 108.220 1.154 -0.004 -0.004 0.390
C1 S1 #1 O1 1 18 32 0 108.220 1.154 0.013 -0.003 -0.091
O2 S1 #1 N1 32 18 43 0 107.572 -0.976 0.000 0.000 0.384
N1 S1 #1 O2 43 18 32 0 107.572 -0.976 -0.039 0.027 0.281
O2 S1 #1 C1 32 18 1 0 107.117 0.051 0.000 0.000 0.390
C1 S1 #1 O2 1 18 32 0 107.117 0.051 0.013 0.000 -0.091
N1 S1 #1 C1 43 18 1 0 104.148 6.134 -0.039 -0.361 0.607
C1 S1 #1 N1 1 18 43 0 104.148 6.134 0.013 -0.002 -0.008
O3 S2 #2 O4 32 18 32 0 119.438 -1.486 -0.003 0.004 0.404
O4 S2 #2 O3 32 18 32 0 119.438 -1.486 0.001 -0.002 0.404
O3 S2 #2 N1 32 18 43 0 108.512 -0.036 -0.003 0.000 0.384
N1 S2 #2 O3 43 18 32 0 108.512 -0.036 -0.038 0.001 0.281
O3 S2 #2 C2 32 18 1 0 109.502 2.436 -0.003 -0.007 0.390
C2 S2 #2 O3 1 18 32 0 109.502 2.436 0.012 -0.007 -0.091
O4 S2 #2 N1 32 18 43 0 107.207 -1.341 0.001 -0.002 0.384
N1 S2 #2 O4 43 18 32 0 107.207 -1.341 -0.038 0.036 0.281
O4 S2 #2 C2 32 18 1 0 106.458 -0.608 0.001 -0.001 0.390
C2 S2 #2 O4 1 18 32 0 106.458 -0.608 0.012 0.002 -0.091
N1 S2 #2 C2 43 18 1 0 104.761 6.747 -0.038 -0.391 0.607
C2 S2 #2 N1 1 18 43 0 104.761 6.747 0.012 -0.002 -0.008
S1 N1 #7 S2 18 43 18 0 120.019 -0.444 -0.039 0.022 0.500
S2 N1 #7 S1 18 43 18 0 120.019 -0.444 -0.038 0.021 0.500
S1 N1 #7 C3 18 43 1 0 116.380 1.369 -0.039 -0.066 0.500
C3 N1 #7 S1 1 43 18 0 116.380 1.369 0.001 0.001 0.300
S2 N1 #7 C3 18 43 1 0 114.334 -0.677 -0.038 0.032 0.500
C3 N1 #7 S2 1 43 18 0 114.334 -0.677 0.001 0.000 0.300
S1 C1 #8 H1 18 1 5 0 107.355 0.500 0.013 0.004 0.218
H1 C1 #8 S1 5 1 18 0 107.355 0.500 0.000 0.000 0.121
S1 C1 #8 H2 18 1 5 0 110.197 3.342 0.013 0.024 0.218
H2 C1 #8 S1 5 1 18 0 110.197 3.342 -0.004 -0.004 0.121
S1 C1 #8 H3 18 1 5 0 109.417 2.562 0.013 0.018 0.218
H3 C1 #8 S1 5 1 18 0 109.417 2.562 -0.002 -0.002 0.121
H1 C1 #8 H2 5 1 5 0 108.974 0.138 0.000 0.000 0.115
H2 C1 #8 H1 5 1 5 0 108.974 0.138 -0.004 0.000 0.115
H1 C1 #8 H3 5 1 5 0 109.252 0.416 0.000 0.000 0.115
H3 C1 #8 H1 5 1 5 0 109.252 0.416 -0.002 0.000 0.115
H2 C1 #8 H3 5 1 5 0 111.547 2.711 -0.004 -0.003 0.115
H3 C1 #8 H2 5 1 5 0 111.547 2.711 -0.002 -0.002 0.115
S2 C2 #9 H4 18 1 5 0 107.394 0.539 0.012 0.004 0.218
H4 C2 #9 S2 5 1 18 0 107.394 0.539 0.000 0.000 0.121
S2 C2 #9 H5 18 1 5 0 110.405 3.550 0.012 0.023 0.218
H5 C2 #9 S2 5 1 18 0 110.405 3.550 -0.004 -0.005 0.121
S2 C2 #9 H6 18 1 5 0 109.044 2.189 0.012 0.014 0.218
H6 C2 #9 S2 5 1 18 0 109.044 2.189 -0.002 -0.001 0.121
H4 C2 #9 H5 5 1 5 0 108.658 -0.178 0.000 0.000 0.115
H5 C2 #9 H4 5 1 5 0 108.658 -0.178 -0.004 0.000 0.115
H4 C2 #9 H6 5 1 5 0 109.264 0.428 0.000 0.000 0.115
H6 C2 #9 H4 5 1 5 0 109.264 0.428 -0.002 0.000 0.115
H5 C2 #9 H6 5 1 5 0 111.962 3.126 -0.004 -0.004 0.115
H6 C2 #9 H5 5 1 5 0 111.962 3.126 -0.002 -0.001 0.115
N1 C3 #10 H7 43 1 5 0 112.181 3.098 0.001 0.002 0.300
H7 C3 #10 N1 5 1 43 0 112.181 3.098 0.000 0.000 0.100
N1 C3 #10 H8 43 1 5 0 110.929 1.846 0.001 0.001 0.300
H8 C3 #10 N1 5 1 43 0 110.929 1.846 0.001 0.001 0.100
N1 C3 #10 H9 43 1 5 0 109.985 0.902 0.001 0.001 0.300
H9 C3 #10 N1 5 1 43 0 109.985 0.902 0.002 0.000 0.100
H7 C3 #10 H8 5 1 5 0 108.013 -0.823 0.000 0.000 0.115
H8 C3 #10 H7 5 1 5 0 108.013 -0.823 0.001 0.000 0.115
H7 C3 #10 H9 5 1 5 0 105.920 -2.916 0.000 0.000 0.115
H9 C3 #10 H7 5 1 5 0 105.920 -2.916 0.002 -0.001 0.115
H8 C3 #10 H9 5 1 5 0 109.663 0.827 0.001 0.000 0.115
H9 C3 #10 H8 5 1 5 0 109.663 0.827 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6562
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 C3 #10 18 43 18 1 31.038 0.000 0.000
S1 N1 C3 S2 #2 18 43 1 18 -29.890 0.000 0.000
S2 N1 C3 S1 #1 18 43 1 18 29.339 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #7 S2 #2 O3 18 43 18 32 0 -50.757 0.020 0.000 0.000 0.350
S1 N1 #7 S2 #2 O4 18 43 18 32 0 178.982 0.000 0.000 0.000 0.350
S1 N1 #7 S2 #2 C2 18 43 18 1 0 66.134 0.009 0.000 0.000 0.350
S1 N1 #7 C3 #10 H7 18 43 1 5 0 -29.007 0.119 0.357 -0.918 0.000
S1 N1 #7 C3 #10 H8 18 43 1 5 0 91.887 -0.744 0.357 -0.918 0.000
S1 N1 #7 C3 #10 H9 18 43 1 5 0 -146.617 -0.248 0.357 -0.918 0.000
S2 N1 #7 S1 #1 O1 18 43 18 32 0 -39.446 0.092 0.000 0.000 0.350
S2 N1 #7 S1 #1 O2 18 43 18 32 0 -170.477 0.021 0.000 0.000 0.350
S2 N1 #7 S1 #1 C1 18 43 18 1 0 76.057 0.058 0.000 0.000 0.350
S2 N1 #7 C3 #10 H7 18 43 1 5 0 -175.851 -0.004 0.357 -0.918 0.000
S2 N1 #7 C3 #10 H8 18 43 1 5 0 -54.957 -0.334 0.357 -0.918 0.000
S2 N1 #7 C3 #10 H9 18 43 1 5 0 66.539 -0.523 0.357 -0.918 0.000
O1 S1 #1 N1 #7 C3 32 18 43 1 0 175.691 0.029 1.588 1.499 1.410
O1 S1 #1 C1 #8 H1 32 18 1 5 0 -71.866 0.565 0.000 0.585 0.388
O1 S1 #1 C1 #8 H2 32 18 1 5 0 46.684 0.355 0.000 0.585 0.388
O1 S1 #1 C1 #8 H3 32 18 1 5 0 169.681 0.046 0.000 0.585 0.388
O2 S1 #1 N1 #7 C3 32 18 43 1 0 44.660 2.315 1.588 1.499 1.410
O2 S1 #1 C1 #8 H1 32 18 1 5 0 58.019 0.422 0.000 0.585 0.388
O2 S1 #1 C1 #8 H2 32 18 1 5 0 176.569 0.005 0.000 0.585 0.388
O2 S1 #1 C1 #8 H3 32 18 1 5 0 -60.434 0.443 0.000 0.585 0.388
O3 S2 #2 N1 #7 C3 32 18 43 1 0 94.780 3.096 1.588 1.499 1.410
O3 S2 #2 C2 #9 H4 32 18 1 5 0 -81.782 0.686 0.000 0.585 0.388
O3 S2 #2 C2 #9 H5 32 18 1 5 0 36.527 0.336 0.000 0.585 0.388
O3 S2 #2 C2 #9 H6 32 18 1 5 0 159.931 0.166 0.000 0.585 0.388
O4 S2 #2 N1 #7 C3 32 18 43 1 0 -35.481 2.451 1.588 1.499 1.410
O4 S2 #2 C2 #9 H4 32 18 1 5 0 48.631 0.363 0.000 0.585 0.388
O4 S2 #2 C2 #9 H5 32 18 1 5 0 166.940 0.073 0.000 0.585 0.388
O4 S2 #2 C2 #9 H6 32 18 1 5 0 -69.656 0.539 0.000 0.585 0.388
N1 S1 #1 C1 #8 H1 43 18 1 5 0 171.810 -0.003 0.000 -0.412 0.121
N1 S1 #1 C1 #8 H2 43 18 1 5 0 -69.640 -0.355 0.000 -0.412 0.121
N1 S1 #1 C1 #8 H3 43 18 1 5 0 53.357 -0.262 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H4 43 18 1 5 0 162.010 -0.014 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H5 43 18 1 5 0 -79.681 -0.369 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H6 43 18 1 5 0 43.723 -0.176 0.000 -0.412 0.121
C1 S1 #1 N1 #7 C3 1 18 43 1 0 -68.806 -1.032 -0.914 -0.482 0.179
C2 S2 #2 N1 #7 C3 1 18 43 1 0 -148.330 -0.104 -0.914 -0.482 0.179
TOTAL TORSION STRAIN ENERGY = 8.0405
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-161.843 7.850 24.908 -17.058 -177.733 8.041
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S2 #2 3.136 0.524 1.517 -0.994 -67.717 3.830 0.136
O2 #4 S2 #2 4.078 -0.119 0.060 -0.180 -52.265 3.830 0.136
O3 #5 S1 #1 3.205 0.325 1.188 -0.864 -66.288 3.830 0.136
O3 #5 O1 #3 3.363 -0.054 0.193 -0.247 41.108 3.620 0.076
O4 #6 S1 #1 4.081 -0.119 0.060 -0.179 -52.225 3.830 0.136
C1 #8 S2 #2 3.543 -0.012 0.551 -0.563 9.719 3.968 0.135
C1 #8 O3 #5 3.117 0.249 0.745 -0.495 -7.169 3.795 0.069
C2 #9 S1 #1 3.439 0.101 0.785 -0.683 10.008 3.968 0.135
C2 #9 O1 #3 2.935 0.701 1.431 -0.730 -7.606 3.795 0.069
C2 #9 C1 #8 4.511 -0.044 0.011 -0.056 0.806 3.938 0.068
C3 #10 O1 #3 3.882 -0.067 0.052 -0.119 -14.646 3.795 0.069
C3 #10 O2 #4 2.949 0.655 1.363 -0.709 -19.202 3.795 0.069
C3 #10 O3 #5 3.390 -0.007 0.281 -0.288 -16.741 3.795 0.069
C3 #10 O4 #6 2.833 1.141 2.056 -0.916 -19.971 3.795 0.069
C3 #10 C1 #8 3.273 0.190 0.640 -0.451 2.804 3.938 0.068
C3 #10 C2 #9 4.024 -0.066 0.051 -0.118 2.288 3.938 0.068
H1 #11 O1 #3 2.942 0.017 0.183 -0.166 0.000 3.368 0.034
H1 #11 O2 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H1 #11 N1 #7 3.662 -0.029 0.021 -0.050 0.000 3.563 0.030
H2 #12 S2 #2 3.287 -0.016 0.196 -0.212 0.000 3.643 0.054
H2 #12 O1 #3 2.799 0.097 0.326 -0.230 0.000 3.368 0.034
H2 #12 O2 #4 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034
H2 #12 O3 #5 2.463 0.738 1.260 -0.522 0.000 3.368 0.034
H2 #12 N1 #7 3.020 0.051 0.225 -0.174 0.000 3.563 0.030
H2 #12 C3 #10 3.740 -0.027 0.017 -0.044 0.000 3.599 0.028
H3 #13 S2 #2 3.803 -0.051 0.031 -0.082 0.000 3.643 0.054
H3 #13 O1 #3 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034
H3 #13 O2 #4 2.863 0.053 0.251 -0.198 0.000 3.368 0.034
H3 #13 O3 #5 3.440 -0.034 0.026 -0.060 0.000 3.368 0.034
H3 #13 N1 #7 2.868 0.158 0.401 -0.243 0.000 3.563 0.030
H3 #13 C3 #10 2.887 0.160 0.395 -0.235 0.000 3.599 0.028
H4 #14 O3 #5 3.045 -0.012 0.121 -0.133 0.000 3.368 0.034
H4 #14 O4 #6 2.733 0.159 0.427 -0.268 0.000 3.368 0.034
H4 #14 N1 #7 3.653 -0.029 0.022 -0.050 0.000 3.563 0.030
H5 #15 S1 #1 3.290 -0.017 0.193 -0.211 0.000 3.643 0.054
H5 #15 O1 #3 2.392 1.038 1.667 -0.629 0.000 3.368 0.034
H5 #15 O3 #5 2.769 0.122 0.368 -0.246 0.000 3.368 0.034
H5 #15 O4 #6 3.518 -0.032 0.020 -0.052 0.000 3.368 0.034
H5 #15 N1 #7 3.126 0.011 0.150 -0.139 0.000 3.563 0.030
H6 #16 S1 #1 3.520 -0.052 0.084 -0.136 0.000 3.643 0.054
H6 #16 O1 #3 3.082 -0.018 0.105 -0.123 0.000 3.368 0.034
H6 #16 O3 #5 3.528 -0.032 0.019 -0.051 0.000 3.368 0.034
H6 #16 O4 #6 2.918 0.027 0.202 -0.175 0.000 3.368 0.034
H6 #16 N1 #7 2.802 0.234 0.517 -0.282 0.000 3.563 0.030
H7 #17 S1 #1 2.743 0.802 1.484 -0.681 0.000 3.643 0.054
H7 #17 S2 #2 3.613 -0.054 0.060 -0.115 0.000 3.643 0.054
H7 #17 O2 #4 2.465 0.729 1.247 -0.518 0.000 3.368 0.034
H7 #17 C1 #8 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H7 #17 H3 #13 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022
H8 #18 S1 #1 3.191 0.022 0.279 -0.257 0.000 3.643 0.054
H8 #18 S2 #2 2.845 0.477 1.016 -0.539 0.000 3.643 0.054
H8 #18 O2 #4 3.637 -0.029 0.013 -0.042 0.000 3.368 0.034
H8 #18 O3 #5 3.177 -0.029 0.072 -0.101 0.000 3.368 0.034
H8 #18 O4 #6 2.967 0.008 0.166 -0.157 0.000 3.368 0.034
H8 #18 C1 #8 3.195 0.001 0.123 -0.122 0.000 3.599 0.028
H8 #18 H3 #13 2.576 0.016 0.125 -0.109 0.000 2.970 0.022
H9 #19 S1 #1 3.547 -0.053 0.076 -0.129 0.000 3.643 0.054
H9 #19 S2 #2 2.926 0.301 0.751 -0.450 0.000 3.643 0.054
H9 #19 O4 #6 2.596 0.368 0.741 -0.373 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUJHEV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 8
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 2
C2 #5 2 C3 #6 2 C4 #7 2 N1 #8 10
C5 #9 3 C6 #10 1 O3 #11 7 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 5 H61 #16 5
H62 #17 5 H63 #18 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 C=C
C2 #5 C=C C3 #6 C=C C4 #7 C=C N1 #8 NC=O
C5 #9 C=ON C6 #10 CR O3 #11 O=CN H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HC H61 #16 HC
H62 #17 HC H63 #18 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 C1 #4 -0.041
C2 #5 -0.167 C3 #6 -0.167 C4 #7 -0.041 N1 #8 -0.278
C5 #9 0.569 C6 #10 0.061 O3 #11 -0.570 H1 #12 0.150
H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000
C5 #9 0.000 C6 #10 0.000 O3 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 4.35715
Bond Stretching 1.80971
Angle Bending 7.59210
Out-of-Plane Bending 0.00000
Stretch-Bend 0.41542
Bond Torsion
Rotatable Bonds 0.21506
Ring Bonds 0.00000
Total Torsion 0.21506
Nonbonded
vdW Repulsion 32.56201
vdW Attraction -16.39739
Net vdW 16.16462
Electrostatic -21.83976
RMS gradient = 2.89E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.000 10.748
S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.000 10.748
S1 #1 C2 #5 18 2 0 1.711 1.728 -0.017 0.085 3.789
S1 #1 C3 #6 18 2 0 1.713 1.728 -0.015 0.059 3.789
C1 #4 C2 #5 2 2 0 1.335 1.333 0.002 0.002 9.505
C1 #4 N1 #8 2 10 0 1.391 1.362 0.029 0.357 6.329
C1 #4 H1 #12 2 5 0 1.091 1.083 0.008 0.023 5.170
C2 #5 H2 #13 2 5 0 1.080 1.083 -0.003 0.003 5.170
C3 #6 C4 #7 2 2 0 1.336 1.333 0.003 0.006 9.505
C3 #6 H3 #14 2 5 0 1.080 1.083 -0.003 0.003 5.170
C4 #7 N1 #8 2 10 0 1.388 1.362 0.026 0.282 6.329
C4 #7 H4 #15 2 5 0 1.086 1.083 0.003 0.004 5.170
N1 #8 C5 #9 10 3 0 1.413 1.369 0.044 0.736 5.829
C5 #9 C6 #10 3 1 0 1.511 1.492 0.019 0.106 4.190
C5 #9 O3 #11 3 7 0 1.235 1.222 0.013 0.142 12.950
C6 #10 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #10 H63 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.8097
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.763 120.924 -1.161 0.047 1.569
O1 S1 #1 C2 32 18 2 0 108.113 108.979 -0.866 0.023 1.422
O1 S1 #1 C3 32 18 2 0 107.786 108.979 -1.193 0.045 1.422
O2 S1 #1 C2 32 18 2 0 108.114 108.979 -0.865 0.023 1.422
O2 S1 #1 C3 32 18 2 0 107.786 108.979 -1.193 0.045 1.422
C2 S1 #1 C3 2 18 2 0 104.214 101.492 2.722 0.200 1.254
C2 C1 #4 N1 2 2 10 0 128.279 120.828 7.451 1.157 1.003
C2 C1 #4 H1 2 2 5 0 116.947 121.004 -4.057 0.198 0.535
N1 C1 #4 H1 10 2 5 0 114.774 114.859 -0.085 0.000 0.667
S1 C2 #5 C1 18 2 2 0 120.771 114.561 6.210 0.844 1.044
S1 C2 #5 H2 18 2 5 0 117.205 119.053 -1.848 0.042 0.548
C1 C2 #5 H2 2 2 5 0 122.024 121.004 1.020 0.012 0.535
S1 C3 #6 C4 18 2 2 0 121.105 114.561 6.544 0.935 1.044
S1 C3 #6 H3 18 2 5 0 116.741 119.053 -2.312 0.065 0.548
C4 C3 #6 H3 2 2 5 0 122.154 121.004 1.150 0.015 0.535
C3 C4 #7 N1 2 2 10 0 127.845 120.828 7.017 1.030 1.003
C3 C4 #7 H4 2 2 5 0 115.818 121.004 -5.186 0.327 0.535
N1 C4 #7 H4 10 2 5 0 116.337 114.859 1.478 0.032 0.667
C1 N1 #8 C4 2 10 2 0 117.785 112.878 4.907 0.584 1.146
C1 N1 #8 C5 2 10 3 0 118.146 120.703 -2.557 0.146 1.000
C4 N1 #8 C5 2 10 3 0 124.068 120.703 3.365 0.242 1.000
N1 C5 #9 C6 10 3 1 0 117.578 112.735 4.843 0.489 0.984
N1 C5 #9 O3 10 3 7 0 123.213 127.152 -3.939 0.317 0.907
C6 C5 #9 O3 1 3 7 0 119.209 124.410 -5.201 0.576 0.938
C5 C6 #10 H61 3 1 5 0 110.395 108.385 2.010 0.057 0.650
C5 C6 #10 H62 3 1 5 0 109.174 108.385 0.789 0.009 0.650
C5 C6 #10 H63 3 1 5 0 110.395 108.385 2.010 0.057 0.650
H61 C6 #10 H62 5 1 5 0 107.885 108.836 -0.951 0.010 0.516
H61 C6 #10 H63 5 1 5 0 111.021 108.836 2.185 0.053 0.516
H62 C6 #10 H63 5 1 5 0 107.884 108.836 -0.952 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 7.5921
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.763 -1.161 0.001 -0.001 0.404
O2 S1 #1 O1 32 18 32 0 119.763 -1.161 0.001 -0.001 0.404
O1 S1 #1 C2 32 18 2 0 108.113 -0.866 0.001 0.000 0.300
C2 S1 #1 O1 2 18 32 0 108.113 -0.866 -0.017 0.011 0.300
O1 S1 #1 C3 32 18 2 0 107.786 -1.193 0.001 0.000 0.300
C3 S1 #1 O1 2 18 32 0 107.786 -1.193 -0.015 0.013 0.300
O2 S1 #1 C2 32 18 2 0 108.114 -0.865 0.001 0.000 0.300
C2 S1 #1 O2 2 18 32 0 108.114 -0.865 -0.017 0.011 0.300
O2 S1 #1 C3 32 18 2 0 107.786 -1.193 0.001 0.000 0.300
C3 S1 #1 O2 2 18 32 0 107.786 -1.193 -0.015 0.013 0.300
C2 S1 #1 C3 2 18 2 0 104.214 2.722 -0.017 -0.036 0.300
C3 S1 #1 C2 2 18 2 0 104.214 2.722 -0.015 -0.030 0.300
C2 C1 #4 N1 2 2 10 0 128.279 7.451 0.002 0.010 0.300
N1 C1 #4 C2 10 2 2 0 128.279 7.451 0.029 0.162 0.300
C2 C1 #4 H1 2 2 5 0 116.947 -4.057 0.002 -0.004 0.207
H1 C1 #4 C2 5 2 2 0 116.947 -4.057 0.008 -0.013 0.157
N1 C1 #4 H1 10 2 5 0 114.774 -0.085 0.029 -0.002 0.300
H1 C1 #4 N1 5 2 10 0 114.774 -0.085 0.008 0.000 0.100
S1 C2 #5 C1 18 2 2 0 120.771 6.210 -0.017 -0.135 0.500
C1 C2 #5 S1 2 2 18 0 120.771 6.210 0.002 0.009 0.300
S1 C2 #5 H2 18 2 5 0 117.205 -1.848 -0.017 0.028 0.350
H2 C2 #5 S1 5 2 18 0 117.205 -1.848 -0.003 0.001 0.050
C1 C2 #5 H2 2 2 5 0 122.024 1.020 0.002 0.001 0.207
H2 C2 #5 C1 5 2 2 0 122.024 1.020 -0.003 -0.001 0.157
S1 C3 #6 C4 18 2 2 0 121.105 6.544 -0.015 -0.120 0.500
C4 C3 #6 S1 2 2 18 0 121.105 6.544 0.003 0.015 0.300
S1 C3 #6 H3 18 2 5 0 116.741 -2.312 -0.015 0.030 0.350
H3 C3 #6 S1 5 2 18 0 116.741 -2.312 -0.003 0.001 0.050
C4 C3 #6 H3 2 2 5 0 122.154 1.150 0.003 0.002 0.207
H3 C3 #6 C4 5 2 2 0 122.154 1.150 -0.003 -0.001 0.157
C3 C4 #7 N1 2 2 10 0 127.845 7.017 0.003 0.016 0.300
N1 C4 #7 C3 10 2 2 0 127.845 7.017 0.026 0.135 0.300
C3 C4 #7 H4 2 2 5 0 115.818 -5.186 0.003 -0.008 0.207
H4 C4 #7 C3 5 2 2 0 115.818 -5.186 0.003 -0.007 0.157
N1 C4 #7 H4 10 2 5 0 116.337 1.478 0.026 0.028 0.300
H4 C4 #7 N1 5 2 10 0 116.337 1.478 0.003 0.001 0.100
C1 N1 #8 C4 2 10 2 0 117.785 4.907 0.029 0.106 0.300
C4 N1 #8 C1 2 10 2 0 117.785 4.907 0.026 0.094 0.300
C1 N1 #8 C5 2 10 3 0 118.146 -2.557 0.029 -0.055 0.300
C5 N1 #8 C1 3 10 2 0 118.146 -2.557 0.044 -0.084 0.300
C4 N1 #8 C5 2 10 3 0 124.068 3.365 0.026 0.065 0.300
C5 N1 #8 C4 3 10 2 0 124.068 3.365 0.044 0.111 0.300
N1 C5 #9 C6 10 3 1 0 117.578 4.843 0.044 0.390 0.732
C6 C5 #9 N1 1 3 10 0 117.578 4.843 0.019 0.052 0.223
N1 C5 #9 O3 10 3 7 0 123.213 -3.939 0.044 -0.153 0.353
O3 C5 #9 N1 7 3 10 0 123.213 -3.939 0.013 -0.095 0.771
C6 C5 #9 O3 1 3 7 0 119.209 -5.201 0.019 -0.038 0.154
O3 C5 #9 C6 7 3 1 0 119.209 -5.201 0.013 -0.140 0.856
C5 C6 #10 H61 3 1 5 0 110.395 2.010 0.019 0.015 0.157
H61 C6 #10 C5 5 1 3 0 110.395 2.010 0.000 0.000 0.115
C5 C6 #10 H62 3 1 5 0 109.174 0.789 0.019 0.006 0.157
H62 C6 #10 C5 5 1 3 0 109.174 0.789 0.002 0.000 0.115
C5 C6 #10 H63 3 1 5 0 110.395 2.010 0.019 0.015 0.157
H63 C6 #10 C5 5 1 3 0 110.395 2.010 0.000 0.000 0.115
H61 C6 #10 H62 5 1 5 0 107.885 -0.951 0.000 0.000 0.115
H62 C6 #10 H61 5 1 5 0 107.885 -0.951 0.002 0.000 0.115
H61 C6 #10 H63 5 1 5 0 111.021 2.185 0.000 0.000 0.115
H63 C6 #10 H61 5 1 5 0 111.021 2.185 0.000 0.000 0.115
H62 C6 #10 H63 5 1 5 0 107.884 -0.952 0.002 0.000 0.115
H63 C6 #10 H62 5 1 5 0 107.884 -0.952 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4154
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 H1 #12 2 2 10 5 0.000 0.000 0.020
C2 C1 H1 N1 #8 2 2 5 10 0.000 0.000 0.020
N1 C1 H1 C2 #5 10 2 5 2 0.000 0.000 0.020
S1 C2 C1 H2 #13 18 2 2 5 0.000 0.000 0.020
S1 C2 H2 C1 #4 18 2 5 2 0.000 0.000 0.020
C1 C2 H2 S1 #1 2 2 5 18 0.000 0.000 0.020
S1 C3 C4 H3 #14 18 2 2 5 0.000 0.000 0.020
S1 C3 H3 C4 #7 18 2 5 2 0.000 0.000 0.020
C4 C3 H3 S1 #1 2 2 5 18 0.000 0.000 0.020
C3 C4 N1 H4 #15 2 2 10 5 0.000 0.000 0.020
C3 C4 H4 N1 #8 2 2 5 10 0.000 0.000 0.020
N1 C4 H4 C3 #6 10 2 5 2 0.000 0.000 0.020
C1 N1 C4 C5 #9 2 10 2 3 0.000 0.000 -0.020
C1 N1 C5 C4 #7 2 10 3 2 0.000 0.000 -0.020
C4 N1 C5 C1 #4 2 10 3 2 0.000 0.000 -0.020
N1 C5 C6 O3 #11 10 3 1 7 0.000 0.000 0.129
N1 C5 O3 C6 #10 10 3 7 1 0.000 0.000 0.129
C6 C5 O3 N1 #8 1 3 7 10 0.000 0.000 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 C1 #4 N1 18 2 2 10 0 -0.001 0.000 0.000 12.000 0.000
S1 C2 #5 C1 #4 H1 18 2 2 5 0 180.000 0.000 0.000 12.000 0.000
S1 C3 #6 C4 #7 N1 18 2 2 10 0 -0.001 0.000 0.000 12.000 0.000
S1 C3 #6 C4 #7 H4 18 2 2 5 0 180.000 0.000 0.000 12.000 0.000
O1 S1 #1 C2 #5 C1 32 18 2 2 0 114.482 0.000 0.000 0.000 0.000
O1 S1 #1 C2 #5 H2 32 18 2 5 0 -65.519 0.000 0.000 0.000 0.000
O1 S1 #1 C3 #6 C4 32 18 2 2 0 -114.713 0.000 0.000 0.000 0.000
O1 S1 #1 C3 #6 H3 32 18 2 5 0 65.286 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 C1 32 18 2 2 0 -114.481 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 H2 32 18 2 5 0 65.518 0.000 0.000 0.000 0.000
O2 S1 #1 C3 #6 C4 32 18 2 2 0 114.714 0.000 0.000 0.000 0.000
O2 S1 #1 C3 #6 H3 32 18 2 5 0 -65.287 0.000 0.000 0.000 0.000
C1 C2 #5 S1 #1 C3 2 2 18 2 0 0.000 0.000 0.000 0.000 0.000
C1 N1 #8 C4 #7 C3 2 10 2 2 0 0.001 0.000 0.000 6.000 0.000
C1 N1 #8 C4 #7 H4 2 10 2 5 0 -180.000 0.000 0.000 6.000 0.000
C1 N1 #8 C5 #9 C6 2 10 3 1 0 -180.000 0.000 0.000 6.000 0.000
C1 N1 #8 C5 #9 O3 2 10 3 7 0 0.000 0.000 0.000 6.000 0.000
C2 S1 #1 C3 #6 C4 2 18 2 2 0 0.000 0.000 0.000 0.000 0.000
C2 S1 #1 C3 #6 H3 2 18 2 5 0 180.000 0.000 0.000 0.000 0.000
C2 C1 #4 N1 #8 C4 2 2 10 2 0 0.000 0.000 0.000 6.000 0.000
C2 C1 #4 N1 #8 C5 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000
C3 S1 #1 C2 #5 H2 2 18 2 5 0 180.000 0.000 0.000 0.000 0.000
C3 C4 #7 N1 #8 C5 2 2 10 3 0 -180.000 0.000 0.000 6.000 0.000
C4 N1 #8 C1 #4 H1 2 10 2 5 0 180.000 0.000 0.000 6.000 0.000
C4 N1 #8 C5 #9 C6 2 10 3 1 0 0.001 0.000 0.000 6.000 0.000
C4 N1 #8 C5 #9 O3 2 10 3 7 0 -179.999 0.000 0.000 6.000 0.000
N1 C1 #4 C2 #5 H2 10 2 2 5 0 -180.000 0.000 0.000 12.000 0.000
N1 C4 #7 C3 #6 H3 10 2 2 5 0 180.000 0.000 0.000 12.000 0.000
N1 C5 #9 C6 #10 H61 10 3 1 5 0 61.565 0.232 -0.412 0.693 0.087
N1 C5 #9 C6 #10 H62 10 3 1 5 0 180.000 0.000 -0.412 0.693 0.087
N1 C5 #9 C6 #10 H63 10 3 1 5 0 -61.565 0.232 -0.412 0.693 0.087
C5 N1 #8 C1 #4 H1 3 10 2 5 0 0.000 0.000 0.000 6.000 0.000
C5 N1 #8 C4 #7 H4 3 10 2 5 0 0.000 0.000 0.000 6.000 0.000
O3 C5 #9 C6 #10 H61 7 3 1 5 0 -118.436 -0.608 0.659 -1.407 0.308
O3 C5 #9 C6 #10 H62 7 3 1 5 0 0.000 0.967 0.659 -1.407 0.308
O3 C5 #9 C6 #10 H63 7 3 1 5 0 118.435 -0.608 0.659 -1.407 0.308
H1 C1 #4 C2 #5 H2 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000
H3 C3 #6 C4 #7 H4 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2151
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-5.460 16.165 32.562 -16.397 -21.840 0.215
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 O1 #2 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064
C1 #4 O2 #3 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064
C3 #6 C1 #4 2.861 3.138 4.735 -1.597 0.586 4.193 0.068
C4 #7 O1 #2 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064
C4 #7 O2 #3 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064
C4 #7 C2 #5 2.870 3.036 4.601 -1.564 0.584 4.193 0.068
N1 #8 S1 #1 3.095 1.135 2.472 -1.337 -29.370 3.945 0.138
N1 #8 O1 #2 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072
N1 #8 O2 #3 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072
C5 #9 S1 #1 4.506 -0.094 0.028 -0.121 55.323 3.990 0.135
C5 #9 C2 #5 3.685 -0.017 0.249 -0.266 -6.336 4.095 0.067
C5 #9 C3 #6 3.734 -0.032 0.212 -0.244 -6.254 4.095 0.067
C6 #10 C1 #4 3.775 -0.045 0.174 -0.219 -0.163 4.075 0.067
C6 #10 C3 #6 4.224 -0.063 0.042 -0.105 -0.792 4.075 0.067
C6 #10 C4 #7 2.896 1.992 3.201 -1.209 -0.211 4.075 0.067
O3 #11 C1 #4 2.752 2.063 3.251 -1.188 2.077 3.916 0.061
O3 #11 C2 #5 4.082 -0.057 0.036 -0.093 7.651 3.916 0.061
O3 #11 C4 #7 3.602 -0.036 0.173 -0.210 1.594 3.916 0.061
H1 #12 S1 #1 3.644 -0.054 0.054 -0.108 13.491 3.643 0.054
H1 #12 C3 #6 3.947 -0.023 0.015 -0.038 -2.081 3.793 0.025
H1 #12 C4 #7 3.338 0.007 0.120 -0.113 -0.452 3.793 0.025
H1 #12 C5 #9 2.527 1.039 1.610 -0.571 8.248 3.633 0.027
H1 #12 O3 #11 2.343 1.023 1.659 -0.636 -11.866 3.280 0.036
H2 #13 O1 #2 2.963 0.010 0.169 -0.159 -8.060 3.368 0.034
H2 #13 O2 #3 2.963 0.010 0.169 -0.159 -8.060 3.368 0.034
H2 #13 C3 #6 3.710 -0.024 0.033 -0.057 -1.659 3.793 0.025
H2 #13 C4 #7 3.949 -0.023 0.015 -0.038 -0.511 3.793 0.025
H2 #13 N1 #8 3.420 -0.028 0.050 -0.078 -2.993 3.563 0.030
H2 #13 H1 #12 2.403 0.105 0.276 -0.171 2.285 2.970 0.022
H3 #14 O1 #2 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034
H3 #14 O2 #3 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034
H3 #14 C1 #4 3.941 -0.023 0.015 -0.038 -0.512 3.793 0.025
H3 #14 C2 #5 3.707 -0.024 0.033 -0.057 -1.661 3.793 0.025
H3 #14 N1 #8 3.416 -0.028 0.051 -0.078 -2.996 3.563 0.030
H4 #15 S1 #1 3.638 -0.054 0.055 -0.109 13.512 3.643 0.054
H4 #15 C1 #4 3.346 0.005 0.116 -0.111 -0.451 3.793 0.025
H4 #15 C2 #5 3.953 -0.023 0.014 -0.037 -2.078 3.793 0.025
H4 #15 C5 #9 2.668 0.559 0.963 -0.404 7.820 3.633 0.027
H4 #15 C6 #10 2.471 1.217 1.852 -0.635 1.205 3.599 0.028
H4 #15 H3 #14 2.385 0.120 0.299 -0.179 2.301 2.970 0.022
H61 #16 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H61 #16 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030
H61 #16 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036
H61 #16 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022
H62 #17 C4 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025
H62 #17 N1 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H62 #17 O3 #11 2.473 0.524 0.974 -0.450 0.000 3.280 0.036
H63 #18 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H63 #18 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030
H63 #18 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036
H63 #18 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUJMEA
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 8
PI PAIR ON SP2-N 11
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 O1 #2 6 C2 #3 1 C3 #4 1
N1 #5 8 C100 #6 1 C4 #7 1 O2 #8 6
C5 #9 1 C6 #10 1 N2 #11 8 C200 #12 1
C7 #13 63 C8 #14 64 O3 #15 59 C9 #16 63
C10 #17 64 H4 #18 5 H8 #19 5 H9 #20 5
H10 #21 5 H21 #22 5 H22 #23 5 H31 #24 5
H32 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
H51 #29 5 H52 #30 5 H61 #31 5 H62 #32 5
H21_ #33 5 H22_ #34 5 H23_ #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR O1 #2 OR C2 #3 CR C3 #4 CR
N1 #5 NR C100 #6 CR C4 #7 CR O2 #8 OR
C5 #9 CR C6 #10 CR N2 #11 NR C200 #12 CR
C7 #13 C5A C8 #14 C5B O3 #15 OFUR C9 #16 C5A
C10 #17 C5B H4 #18 HC H8 #19 HC H9 #20 HC
H10 #21 HC H21 #22 HC H22 #23 HC H31 #24 HC
H32 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
H51 #29 HC H52 #30 HC H61 #31 HC H62 #32 HC
H21_ #33 HC H22_ #34 HC H23_ #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.730 O1 #2 -0.560 C2 #3 0.280 C3 #4 0.270
N1 #5 -0.810 C100 #6 0.270 C4 #7 0.550 O2 #8 -0.560
C5 #9 0.280 C6 #10 0.270 N2 #11 -0.810 C200 #12 0.270
C7 #13 -0.040 C8 #14 -0.150 O3 #15 -0.280 C9 #16 -0.010
C10 #17 -0.150 H4 #18 0.000 H8 #19 0.150 H9 #20 0.150
H10 #21 0.150 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000
H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000
H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C100 #6 0.000 C4 #7 0.000 O2 #8 0.000
C5 #9 0.000 C6 #10 0.000 N2 #11 0.000 C200 #12 0.000
C7 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000
C10 #17 0.000 H4 #18 0.000 H8 #19 0.000 H9 #20 0.000
H10 #21 0.000 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000
H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000
H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 143.61644
Bond Stretching 7.15005
Angle Bending 8.45549
Out-of-Plane Bending 0.01520
Stretch-Bend 1.83107
Bond Torsion
Rotatable Bonds 0.04368
Ring Bonds -4.89299
Total Torsion -4.84931
Nonbonded
vdW Repulsion 68.25983
vdW Attraction -41.33065
Net vdW 26.92919
Electrostatic 104.08475
RMS gradient = 4.68E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 1 6 0 1.452 1.418 0.034 0.391 5.047
C1 #1 C4 #7 1 1 0 1.630 1.508 0.122 3.603 4.258
C1 #1 N2 #11 1 8 0 1.499 1.451 0.048 0.780 5.084
C1 #1 C7 #13 1 63 0 1.526 1.471 0.055 0.867 4.481
O1 #2 C2 #3 6 1 0 1.433 1.418 0.015 0.074 5.047
C2 #3 C3 #4 1 1 0 1.533 1.508 0.025 0.176 4.258
C2 #3 H21 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #3 H22 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #4 N1 #5 1 8 0 1.468 1.451 0.017 0.102 5.084
C3 #4 H31 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #4 H32 #25 1 5 0 1.097 1.093 0.004 0.007 4.766
N1 #5 C100 #6 8 1 0 1.458 1.451 0.007 0.019 5.084
N1 #5 C4 #7 8 1 0 1.484 1.451 0.033 0.383 5.084
C100 #6 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C100 #6 H12 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C100 #6 H13 #28 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #7 O2 #8 1 6 0 1.446 1.418 0.028 0.278 5.047
C4 #7 H4 #18 1 5 0 1.099 1.093 0.006 0.011 4.766
O2 #8 C5 #9 6 1 0 1.424 1.418 0.006 0.013 5.047
C5 #9 C6 #10 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #9 H51 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 H52 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #10 N2 #11 1 8 0 1.471 1.451 0.020 0.137 5.084
C6 #10 H61 #31 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #10 H62 #32 1 5 0 1.096 1.093 0.003 0.004 4.766
N2 #11 C200 #12 8 1 0 1.463 1.451 0.012 0.053 5.084
C200 #12 H21_ #33 1 5 0 1.096 1.093 0.003 0.002 4.766
C200 #12 H22_ #34 1 5 0 1.097 1.093 0.004 0.004 4.766
C200 #12 H23_ #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 C8 #14 63 64 0 1.386 1.377 0.009 0.037 7.118
C7 #13 O3 #15 63 59 0 1.371 1.360 0.011 0.053 5.787
C8 #14 C10 #17 64 64 0 1.414 1.418 -0.004 0.004 4.313
C8 #14 H8 #19 64 5 0 1.081 1.080 0.001 0.000 5.506
O3 #15 C9 #16 59 63 0 1.356 1.360 -0.004 0.006 5.787
C9 #16 C10 #17 63 64 0 1.374 1.377 -0.003 0.006 7.118
C9 #16 H9 #20 63 5 0 1.081 1.080 0.001 0.000 5.531
C10 #17 H10 #21 64 5 0 1.081 1.080 0.001 0.000 5.506
TOTAL BOND STRAIN ENERGY = 7.1500
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 C4 6 1 1 0 109.990 108.133 1.857 0.074 0.992
O1 C1 #1 N2 6 1 8 0 108.949 112.223 -3.274 0.320 1.333
O1 C1 #1 C7 6 1 63 0 108.557 106.535 2.022 0.119 1.351
C4 C1 #1 N2 1 1 8 0 110.946 108.290 2.656 0.118 0.777
C4 C1 #1 C7 1 1 63 0 109.703 110.058 -0.355 0.003 1.006
N2 C1 #1 C7 8 1 63 0 108.646 110.598 -1.952 0.093 1.104
C1 O1 #2 C2 1 6 1 0 114.229 106.926 7.303 1.328 1.197
O1 C2 #3 C3 6 1 1 0 113.949 108.133 5.816 0.706 0.992
O1 C2 #3 H21 6 1 5 0 109.916 108.577 1.339 0.030 0.781
O1 C2 #3 H22 6 1 5 0 106.745 108.577 -1.832 0.058 0.781
C3 C2 #3 H21 1 1 5 0 110.511 110.549 -0.038 0.000 0.636
C3 C2 #3 H22 1 1 5 0 109.010 110.549 -1.539 0.033 0.636
H21 C2 #3 H22 5 1 5 0 106.360 108.836 -2.476 0.071 0.516
C2 C3 #4 N1 1 1 8 0 110.483 108.290 2.193 0.081 0.777
C2 C3 #4 H31 1 1 5 0 108.315 110.549 -2.234 0.071 0.636
C2 C3 #4 H32 1 1 5 0 109.458 110.549 -1.091 0.017 0.636
N1 C3 #4 H31 8 1 5 0 109.917 110.297 -0.380 0.002 0.653
N1 C3 #4 H32 8 1 5 0 111.128 110.297 0.831 0.010 0.653
H31 C3 #4 H32 5 1 5 0 107.449 108.836 -1.387 0.022 0.516
C3 N1 #5 C100 1 8 1 0 111.521 107.018 4.503 0.469 1.090
C3 N1 #5 C4 1 8 1 0 108.336 107.018 1.318 0.041 1.090
C100 N1 #5 C4 1 8 1 0 111.740 107.018 4.722 0.515 1.090
N1 C100 #6 H11 8 1 5 0 110.083 110.297 -0.214 0.001 0.653
N1 C100 #6 H12 8 1 5 0 113.118 110.297 2.821 0.112 0.653
N1 C100 #6 H13 8 1 5 0 110.627 110.297 0.330 0.002 0.653
H11 C100 #6 H12 5 1 5 0 107.796 108.836 -1.040 0.012 0.516
H11 C100 #6 H13 5 1 5 0 106.548 108.836 -2.288 0.060 0.516
H12 C100 #6 H13 5 1 5 0 108.415 108.836 -0.421 0.002 0.516
C1 C4 #7 N1 1 1 8 0 112.520 108.290 4.230 0.296 0.777
C1 C4 #7 O2 1 1 6 0 111.877 108.133 3.744 0.297 0.992
C1 C4 #7 H4 1 1 5 0 108.525 110.549 -2.024 0.058 0.636
N1 C4 #7 O2 8 1 6 0 108.660 112.223 -3.563 0.380 1.333
N1 C4 #7 H4 8 1 5 0 108.191 110.297 -2.106 0.064 0.653
O2 C4 #7 H4 6 1 5 0 106.848 108.577 -1.729 0.052 0.781
C4 O2 #8 C5 1 6 1 0 110.921 106.926 3.995 0.407 1.197
O2 C5 #9 C6 6 1 1 0 110.503 108.133 2.370 0.120 0.992
O2 C5 #9 H51 6 1 5 0 107.442 108.577 -1.135 0.022 0.781
O2 C5 #9 H52 6 1 5 0 109.885 108.577 1.308 0.029 0.781
C6 C5 #9 H51 1 1 5 0 109.585 110.549 -0.964 0.013 0.636
C6 C5 #9 H52 1 1 5 0 111.812 110.549 1.263 0.022 0.636
H51 C5 #9 H52 5 1 5 0 107.470 108.836 -1.366 0.021 0.516
C5 C6 #10 N2 1 1 8 0 111.126 108.290 2.836 0.134 0.777
C5 C6 #10 H61 1 1 5 0 109.460 110.549 -1.089 0.017 0.636
C5 C6 #10 H62 1 1 5 0 108.093 110.549 -2.456 0.086 0.636
N2 C6 #10 H61 8 1 5 0 110.531 110.297 0.234 0.001 0.653
N2 C6 #10 H62 8 1 5 0 109.711 110.297 -0.586 0.005 0.653
H61 C6 #10 H62 5 1 5 0 107.829 108.836 -1.007 0.012 0.516
C1 N2 #11 C6 1 8 1 0 110.224 107.018 3.206 0.240 1.090
C1 N2 #11 C200 1 8 1 0 113.230 107.018 6.212 0.882 1.090
C6 N2 #11 C200 1 8 1 0 109.678 107.018 2.660 0.166 1.090
N2 C200 #12 H21_ 8 1 5 0 112.930 110.297 2.633 0.097 0.653
N2 C200 #12 H22_ 8 1 5 0 110.027 110.297 -0.270 0.001 0.653
N2 C200 #12 H23_ 8 1 5 0 111.882 110.297 1.585 0.036 0.653
H21_ C200 #12 H22_ 5 1 5 0 107.563 108.836 -1.273 0.018 0.516
H21_ C200 #12 H23_ 5 1 5 0 108.603 108.836 -0.233 0.001 0.516
H22_ C200 #12 H23_ 5 1 5 0 105.480 108.836 -3.356 0.130 0.516
C1 C7 #13 C8 1 63 64 0 133.827 131.378 2.449 0.095 0.737
C1 C7 #13 O3 1 63 59 0 117.147 115.253 1.894 0.091 1.175
C8 C7 #13 O3 64 63 59 0 108.981 110.108 -1.127 0.029 1.035
C7 C8 #14 C10 63 64 64 0 106.925 108.239 -1.314 0.033 0.866
C7 C8 #14 H8 63 64 5 0 125.443 126.170 -0.727 0.006 0.501
C10 C8 #14 H8 64 64 5 0 127.631 127.405 0.226 0.001 0.546
C7 O3 #15 C9 63 59 63 0 107.400 106.313 1.087 0.033 1.273
O3 C9 #16 C10 59 63 64 0 110.598 110.108 0.490 0.005 1.035
O3 C9 #16 H9 59 63 5 0 115.534 114.076 1.458 0.036 0.784
C10 C9 #16 H9 64 63 5 0 133.867 131.721 2.146 0.057 0.577
C8 C10 #17 C9 64 64 63 0 106.081 108.239 -2.158 0.090 0.866
C8 C10 #17 H10 64 64 5 0 127.720 127.405 0.315 0.001 0.546
C9 C10 #17 H10 63 64 5 0 126.197 126.170 0.027 0.000 0.501
TOTAL ANGLE STRAIN ENERGY = 8.4555
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 C4 6 1 1 0 109.990 1.857 0.034 0.066 0.417
C4 C1 #1 O1 1 1 6 0 109.990 1.857 0.122 0.098 0.173
O1 C1 #1 N2 6 1 8 0 108.949 -3.274 0.034 -0.084 0.300
N2 C1 #1 O1 8 1 6 0 108.949 -3.274 0.048 -0.120 0.300
O1 C1 #1 C7 6 1 63 0 108.557 2.022 0.034 0.052 0.300
C7 C1 #1 O1 63 1 6 0 108.557 2.022 0.055 0.083 0.300
C4 C1 #1 N2 1 1 8 0 110.946 2.656 0.122 0.111 0.136
N2 C1 #1 C4 8 1 1 0 110.946 2.656 0.048 0.091 0.282
C4 C1 #1 C7 1 1 63 0 109.703 -0.355 0.122 -0.033 0.300
C7 C1 #1 C4 63 1 1 0 109.703 -0.355 0.055 -0.015 0.300
N2 C1 #1 C7 8 1 63 0 108.646 -1.952 0.048 -0.071 0.300
C7 C1 #1 N2 63 1 8 0 108.646 -1.952 0.055 -0.080 0.300
C1 O1 #2 C2 1 6 1 0 114.229 7.303 0.034 0.192 0.309
C2 O1 #2 C1 1 6 1 0 114.229 7.303 0.015 0.082 0.309
O1 C2 #3 C3 6 1 1 0 113.949 5.816 0.015 0.088 0.417
C3 C2 #3 O1 1 1 6 0 113.949 5.816 0.025 0.062 0.173
O1 C2 #3 H21 6 1 5 0 109.916 1.339 0.015 0.021 0.436
H21 C2 #3 O1 5 1 6 0 109.916 1.339 0.002 0.000 0.013
O1 C2 #3 H22 6 1 5 0 106.745 -1.832 0.015 -0.029 0.436
H22 C2 #3 O1 5 1 6 0 106.745 -1.832 0.002 0.000 0.013
C3 C2 #3 H21 1 1 5 0 110.511 -0.038 0.025 -0.001 0.227
H21 C2 #3 C3 5 1 1 0 110.511 -0.038 0.002 0.000 0.070
C3 C2 #3 H22 1 1 5 0 109.010 -1.539 0.025 -0.022 0.227
H22 C2 #3 C3 5 1 1 0 109.010 -1.539 0.002 -0.001 0.070
H21 C2 #3 H22 5 1 5 0 106.360 -2.476 0.002 -0.002 0.115
H22 C2 #3 H21 5 1 5 0 106.360 -2.476 0.002 -0.002 0.115
C2 C3 #4 N1 1 1 8 0 110.483 2.193 0.025 0.018 0.136
N1 C3 #4 C2 8 1 1 0 110.483 2.193 0.017 0.026 0.282
C2 C3 #4 H31 1 1 5 0 108.315 -2.234 0.025 -0.031 0.227
H31 C3 #4 C2 5 1 1 0 108.315 -2.234 0.003 -0.001 0.070
C2 C3 #4 H32 1 1 5 0 109.458 -1.091 0.025 -0.015 0.227
H32 C3 #4 C2 5 1 1 0 109.458 -1.091 0.004 -0.001 0.070
N1 C3 #4 H31 8 1 5 0 109.917 -0.380 0.017 -0.006 0.358
H31 C3 #4 N1 5 1 8 0 109.917 -0.380 0.003 0.000 0.027
N1 C3 #4 H32 8 1 5 0 111.128 0.831 0.017 0.013 0.358
H32 C3 #4 N1 5 1 8 0 111.128 0.831 0.004 0.000 0.027
H31 C3 #4 H32 5 1 5 0 107.449 -1.387 0.003 -0.001 0.115
H32 C3 #4 H31 5 1 5 0 107.449 -1.387 0.004 -0.002 0.115
C3 N1 #5 C100 1 8 1 0 111.521 4.503 0.017 0.060 0.312
C100 N1 #5 C3 1 8 1 0 111.521 4.503 0.007 0.025 0.312
C3 N1 #5 C4 1 8 1 0 108.336 1.318 0.017 0.018 0.312
C4 N1 #5 C3 1 8 1 0 108.336 1.318 0.033 0.035 0.312
C100 N1 #5 C4 1 8 1 0 111.740 4.722 0.007 0.027 0.312
C4 N1 #5 C100 1 8 1 0 111.740 4.722 0.033 0.124 0.312
N1 C100 #6 H11 8 1 5 0 110.083 -0.214 0.007 -0.001 0.358
H11 C100 #6 N1 5 1 8 0 110.083 -0.214 0.003 0.000 0.027
N1 C100 #6 H12 8 1 5 0 113.118 2.821 0.007 0.018 0.358
H12 C100 #6 N1 5 1 8 0 113.118 2.821 0.003 0.001 0.027
N1 C100 #6 H13 8 1 5 0 110.627 0.330 0.007 0.002 0.358
H13 C100 #6 N1 5 1 8 0 110.627 0.330 0.003 0.000 0.027
H11 C100 #6 H12 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115
H12 C100 #6 H11 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115
H11 C100 #6 H13 5 1 5 0 106.548 -2.288 0.003 -0.002 0.115
H13 C100 #6 H11 5 1 5 0 106.548 -2.288 0.003 -0.002 0.115
H12 C100 #6 H13 5 1 5 0 108.415 -0.421 0.003 0.000 0.115
H13 C100 #6 H12 5 1 5 0 108.415 -0.421 0.003 0.000 0.115
C1 C4 #7 N1 1 1 8 0 112.520 4.230 0.122 0.176 0.136
N1 C4 #7 C1 8 1 1 0 112.520 4.230 0.033 0.100 0.282
C1 C4 #7 O2 1 1 6 0 111.877 3.744 0.122 0.198 0.173
O2 C4 #7 C1 6 1 1 0 111.877 3.744 0.028 0.112 0.417
C1 C4 #7 H4 1 1 5 0 108.525 -2.024 0.122 -0.141 0.227
H4 C4 #7 C1 5 1 1 0 108.525 -2.024 0.006 -0.002 0.070
N1 C4 #7 O2 8 1 6 0 108.660 -3.563 0.033 -0.090 0.300
O2 C4 #7 N1 6 1 8 0 108.660 -3.563 0.028 -0.076 0.300
N1 C4 #7 H4 8 1 5 0 108.191 -2.106 0.033 -0.063 0.358
H4 C4 #7 N1 5 1 8 0 108.191 -2.106 0.006 -0.001 0.027
O2 C4 #7 H4 6 1 5 0 106.848 -1.729 0.028 -0.054 0.436
H4 C4 #7 O2 5 1 6 0 106.848 -1.729 0.006 0.000 0.013
C4 O2 #8 C5 1 6 1 0 110.921 3.995 0.028 0.088 0.309
C5 O2 #8 C4 1 6 1 0 110.921 3.995 0.006 0.019 0.309
O2 C5 #9 C6 6 1 1 0 110.503 2.370 0.006 0.015 0.417
C6 C5 #9 O2 1 1 6 0 110.503 2.370 0.019 0.020 0.173
O2 C5 #9 H51 6 1 5 0 107.442 -1.135 0.006 -0.008 0.436
H51 C5 #9 O2 5 1 6 0 107.442 -1.135 0.002 0.000 0.013
O2 C5 #9 H52 6 1 5 0 109.885 1.308 0.006 0.009 0.436
H52 C5 #9 O2 5 1 6 0 109.885 1.308 0.004 0.000 0.013
C6 C5 #9 H51 1 1 5 0 109.585 -0.964 0.019 -0.011 0.227
H51 C5 #9 C6 5 1 1 0 109.585 -0.964 0.002 0.000 0.070
C6 C5 #9 H52 1 1 5 0 111.812 1.263 0.019 0.014 0.227
H52 C5 #9 C6 5 1 1 0 111.812 1.263 0.004 0.001 0.070
H51 C5 #9 H52 5 1 5 0 107.470 -1.366 0.002 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.470 -1.366 0.004 -0.001 0.115
C5 C6 #10 N2 1 1 8 0 111.126 2.836 0.019 0.019 0.136
N2 C6 #10 C5 8 1 1 0 111.126 2.836 0.020 0.040 0.282
C5 C6 #10 H61 1 1 5 0 109.460 -1.089 0.019 -0.012 0.227
H61 C6 #10 C5 5 1 1 0 109.460 -1.089 0.005 -0.001 0.070
C5 C6 #10 H62 1 1 5 0 108.093 -2.456 0.019 -0.027 0.227
H62 C6 #10 C5 5 1 1 0 108.093 -2.456 0.003 -0.002 0.070
N2 C6 #10 H61 8 1 5 0 110.531 0.234 0.020 0.004 0.358
H61 C6 #10 N2 5 1 8 0 110.531 0.234 0.005 0.000 0.027
N2 C6 #10 H62 8 1 5 0 109.711 -0.586 0.020 -0.010 0.358
H62 C6 #10 N2 5 1 8 0 109.711 -0.586 0.003 0.000 0.027
H61 C6 #10 H62 5 1 5 0 107.829 -1.007 0.005 -0.001 0.115
H62 C6 #10 H61 5 1 5 0 107.829 -1.007 0.003 -0.001 0.115
C1 N2 #11 C6 1 8 1 0 110.224 3.206 0.048 0.122 0.312
C6 N2 #11 C1 1 8 1 0 110.224 3.206 0.020 0.050 0.312
C1 N2 #11 C200 1 8 1 0 113.230 6.212 0.048 0.236 0.312
C200 N2 #11 C1 1 8 1 0 113.230 6.212 0.012 0.059 0.312
C6 N2 #11 C200 1 8 1 0 109.678 2.660 0.020 0.041 0.312
C200 N2 #11 C6 1 8 1 0 109.678 2.660 0.012 0.025 0.312
N2 C200 #12 H21_ 8 1 5 0 112.930 2.633 0.012 0.029 0.358
H21_ C200 #12 N2 5 1 8 0 112.930 2.633 0.003 0.000 0.027
N2 C200 #12 H22_ 8 1 5 0 110.027 -0.270 0.012 -0.003 0.358
H22_ C200 #12 N2 5 1 8 0 110.027 -0.270 0.004 0.000 0.027
N2 C200 #12 H23_ 8 1 5 0 111.882 1.585 0.012 0.017 0.358
H23_ C200 #12 N2 5 1 8 0 111.882 1.585 0.001 0.000 0.027
H21_ C200 #12 H22_ 5 1 5 0 107.563 -1.273 0.003 -0.001 0.115
H22_ C200 #12 H21_ 5 1 5 0 107.563 -1.273 0.004 -0.001 0.115
H21_ C200 #12 H23_ 5 1 5 0 108.603 -0.233 0.003 0.000 0.115
H23_ C200 #12 H21_ 5 1 5 0 108.603 -0.233 0.001 0.000 0.115
H22_ C200 #12 H23_ 5 1 5 0 105.480 -3.356 0.004 -0.003 0.115
H23_ C200 #12 H22_ 5 1 5 0 105.480 -3.356 0.001 -0.001 0.115
C1 C7 #13 C8 1 63 64 0 133.827 2.449 0.055 0.101 0.300
C8 C7 #13 C1 64 63 1 0 133.827 2.449 0.009 0.016 0.300
C1 C7 #13 O3 1 63 59 0 117.147 1.894 0.055 0.078 0.300
O3 C7 #13 C1 59 63 1 0 117.147 1.894 0.011 0.016 0.300
C8 C7 #13 O3 64 63 59 0 108.981 -1.127 0.009 -0.008 0.332
O3 C7 #13 C8 59 63 64 0 108.981 -1.127 0.011 -0.028 0.852
C7 C8 #14 C10 63 64 64 0 106.925 -1.314 0.009 -0.006 0.206
C10 C8 #14 C7 64 64 63 0 106.925 -1.314 -0.004 0.000 0.030
C7 C8 #14 H8 63 64 5 0 125.443 -0.727 0.009 -0.005 0.345
H8 C8 #14 C7 5 64 63 0 125.443 -0.727 0.001 0.000 0.086
C10 C8 #14 H8 64 64 5 0 127.631 0.226 -0.004 -0.001 0.369
H8 C8 #14 C10 5 64 64 0 127.631 0.226 0.001 0.000 0.085
C7 O3 #15 C9 63 59 63 0 107.400 1.087 0.011 0.016 0.497
C9 O3 #15 C7 63 59 63 0 107.400 1.087 -0.004 -0.005 0.497
O3 C9 #16 C10 59 63 64 0 110.598 0.490 -0.004 -0.004 0.852
C10 C9 #16 O3 64 63 59 0 110.598 0.490 -0.003 -0.001 0.332
O3 C9 #16 H9 59 63 5 0 115.534 1.458 -0.004 -0.008 0.588
H9 C9 #16 O3 5 63 59 0 115.534 1.458 0.001 0.000 0.067
C10 C9 #16 H9 64 63 5 0 133.867 2.146 -0.003 -0.007 0.370
H9 C9 #16 C10 5 63 64 0 133.867 2.146 0.001 0.000 0.055
C8 C10 #17 C9 64 64 63 0 106.081 -2.158 -0.004 0.001 0.030
C9 C10 #17 C8 63 64 64 0 106.081 -2.158 -0.003 0.004 0.206
C8 C10 #17 H10 64 64 5 0 127.720 0.315 -0.004 -0.001 0.369
H10 C10 #17 C8 5 64 64 0 127.720 0.315 0.001 0.000 0.085
C9 C10 #17 H10 63 64 5 0 126.197 0.027 -0.003 0.000 0.345
H10 C10 #17 C9 5 64 63 0 126.197 0.027 0.001 0.000 0.086
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8311
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C100 C4 #7 1 8 1 1 -52.436 0.000 0.000
C3 N1 C4 C100 #6 1 8 1 1 50.973 0.000 0.000
C100 N1 C4 C3 #4 1 8 1 1 -52.549 0.000 0.000
C1 N2 C6 C200 #12 1 8 1 1 -50.199 0.000 0.000
C1 N2 C200 C6 #10 1 8 1 1 51.676 0.000 0.000
C6 N2 C200 C1 #1 1 8 1 1 -49.962 0.000 0.000
C1 C7 C8 O3 #15 1 63 64 59 2.465 0.007 0.050
C1 C7 O3 C8 #14 1 63 59 64 -1.998 0.004 0.050
C8 C7 O3 C1 #1 64 63 59 1 1.880 0.004 0.050
C7 C8 C10 H8 #19 63 64 64 5 -0.256 0.000 0.006
C7 C8 H8 C10 #17 63 64 5 64 0.301 0.000 0.006
C10 C8 H8 C7 #13 64 64 5 63 -0.309 0.000 0.006
O3 C9 C10 H9 #20 59 63 64 5 0.255 0.000 0.033
O3 C9 H9 C10 #17 59 63 5 64 -0.264 0.000 0.033
C10 C9 H9 O3 #15 64 63 5 59 0.331 0.000 0.033
C8 C10 C9 H10 #21 64 64 63 5 -0.407 0.000 0.006
C8 C10 H10 C9 #16 64 64 5 63 0.494 0.000 0.006
C9 C10 H10 C8 #14 63 64 5 64 -0.485 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0152
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O1 #2 C2 #3 C3 1 6 1 1 0 -52.914 -0.040 -0.681 0.755 0.755
C1 O1 #2 C2 #3 H21 1 6 1 5 0 71.747 0.715 0.571 0.319 0.570
C1 O1 #2 C2 #3 H22 1 6 1 5 0 -173.301 0.024 0.571 0.319 0.570
C1 C4 #7 N1 #5 C3 1 1 8 1 0 56.545 0.209 -0.439 0.786 0.272
C1 C4 #7 N1 #5 C100 1 1 8 1 0 179.789 0.000 -0.439 0.786 0.272
C1 C4 #7 O2 #8 C5 1 1 6 1 0 54.465 -0.023 -0.681 0.755 0.755
C1 N2 #11 C6 #10 C5 1 8 1 1 0 -57.148 0.218 -0.439 0.786 0.272
C1 N2 #11 C6 #10 H61 1 8 1 5 0 64.593 -0.025 0.393 -0.385 0.562
C1 N2 #11 C6 #10 H62 1 8 1 5 0 -176.626 0.003 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H21_ 1 8 1 5 0 -61.029 -0.003 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H22_ 1 8 1 5 0 178.777 0.000 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H23_ 1 8 1 5 0 61.871 -0.009 0.393 -0.385 0.562
C1 C7 #13 C8 #14 C10 1 63 64 64 0 -178.580 0.004 0.000 7.000 0.000
C1 C7 #13 C8 #14 H8 1 63 64 5 0 1.106 0.003 0.000 7.000 0.000
C1 C7 #13 O3 #15 C9 1 63 59 63 0 179.085 0.002 0.000 7.000 0.000
O1 C1 #1 C4 #7 N1 6 1 1 8 0 -50.447 0.018 0.000 0.000 0.300
O1 C1 #1 C4 #7 O2 6 1 1 6 0 72.218 1.628 0.408 1.397 0.961
O1 C1 #1 C4 #7 H4 6 1 1 5 0 -170.140 0.045 -0.654 1.072 0.279
O1 C1 #1 N2 #11 C6 6 1 8 1 0 -72.095 -0.223 0.000 -0.300 0.500
O1 C1 #1 N2 #11 C200 6 1 8 1 0 51.179 -0.156 0.000 -0.300 0.500
O1 C1 #1 C7 #13 C8 6 1 63 64 0 -19.307 0.000 0.000 0.000 0.000
O1 C1 #1 C7 #13 O3 6 1 63 59 0 163.463 0.000 0.000 0.000 0.000
O1 C2 #3 C3 #4 N1 6 1 1 8 0 58.359 0.001 0.000 0.000 0.300
O1 C2 #3 C3 #4 H31 6 1 1 5 0 178.803 0.001 -0.654 1.072 0.279
O1 C2 #3 C3 #4 H32 6 1 1 5 0 -64.329 0.406 -0.654 1.072 0.279
C2 O1 #2 C1 #1 C4 1 6 1 1 0 47.269 -0.083 -0.681 0.755 0.755
C2 O1 #2 C1 #1 N2 1 6 1 8 0 169.078 0.016 0.000 0.000 0.200
C2 O1 #2 C1 #1 C7 1 6 1 63 0 -72.768 0.022 0.000 0.000 0.200
C2 C3 #4 N1 #5 C100 1 1 8 1 0 177.434 0.003 -0.439 0.786 0.272
C2 C3 #4 N1 #5 C4 1 1 8 1 0 -59.189 0.248 -0.439 0.786 0.272
C3 N1 #5 C100 #6 H11 1 8 1 5 0 -63.638 -0.020 0.393 -0.385 0.562
C3 N1 #5 C100 #6 H12 1 8 1 5 0 57.019 0.036 0.393 -0.385 0.562
C3 N1 #5 C100 #6 H13 1 8 1 5 0 178.869 0.000 0.393 -0.385 0.562
C3 N1 #5 C4 #7 O2 1 8 1 6 0 -67.911 -0.236 0.000 -0.300 0.500
C3 N1 #5 C4 #7 H4 1 8 1 5 0 176.432 0.004 0.393 -0.385 0.562
N1 C3 #4 C2 #3 H21 8 1 1 5 0 -65.983 -1.546 -0.744 -1.235 0.337
N1 C3 #4 C2 #3 H22 8 1 1 5 0 177.467 -0.001 -0.744 -1.235 0.337
N1 C4 #7 C1 #1 N2 8 1 1 8 0 -171.060 0.027 1.055 0.834 0.000
N1 C4 #7 C1 #1 C7 8 1 1 63 0 68.893 0.016 0.000 0.000 0.300
N1 C4 #7 O2 #8 C5 8 1 6 1 0 179.301 0.000 0.000 0.000 0.200
C100 N1 #5 C3 #4 H31 1 8 1 5 0 57.952 0.026 0.393 -0.385 0.562
C100 N1 #5 C3 #4 H32 1 8 1 5 0 -60.860 -0.001 0.393 -0.385 0.562
C100 N1 #5 C4 #7 O2 1 8 1 6 0 55.333 -0.196 0.000 -0.300 0.500
C100 N1 #5 C4 #7 H4 1 8 1 5 0 -60.324 0.003 0.393 -0.385 0.562
C4 C1 #1 N2 #11 C6 1 1 8 1 0 49.133 0.108 -0.439 0.786 0.272
C4 C1 #1 N2 #11 C200 1 1 8 1 0 172.407 0.022 -0.439 0.786 0.272
C4 C1 #1 C7 #13 C8 1 1 63 64 0 -139.522 0.000 0.000 0.000 0.000
C4 C1 #1 C7 #13 O3 1 1 63 59 0 43.248 0.000 0.000 0.000 0.000
C4 N1 #5 C3 #4 H31 1 8 1 5 0 -178.671 0.001 0.393 -0.385 0.562
C4 N1 #5 C3 #4 H32 1 8 1 5 0 62.517 -0.013 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H11 1 8 1 5 0 174.942 0.008 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H12 1 8 1 5 0 -64.400 -0.024 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H13 1 8 1 5 0 57.449 0.031 0.393 -0.385 0.562
C4 O2 #8 C5 #9 C6 1 6 1 1 0 -61.966 0.090 -0.681 0.755 0.755
C4 O2 #8 C5 #9 H51 1 6 1 5 0 178.521 0.001 0.571 0.319 0.570
C4 O2 #8 C5 #9 H52 1 6 1 5 0 61.889 0.670 0.571 0.319 0.570
O2 C4 #7 C1 #1 N2 6 1 1 8 0 -48.395 0.027 0.000 0.000 0.300
O2 C4 #7 C1 #1 C7 6 1 1 63 0 -168.442 0.027 0.000 0.000 0.300
O2 C5 #9 C6 #10 N2 6 1 1 8 0 63.862 0.003 0.000 0.000 0.300
O2 C5 #9 C6 #10 H61 6 1 1 5 0 -58.502 0.282 -0.654 1.072 0.279
O2 C5 #9 C6 #10 H62 6 1 1 5 0 -175.699 0.009 -0.654 1.072 0.279
C5 O2 #8 C4 #7 H4 1 6 1 5 0 -64.176 0.675 0.571 0.319 0.570
C5 C6 #10 N2 #11 C200 1 1 8 1 0 177.531 0.002 -0.439 0.786 0.272
C6 N2 #11 C1 #1 C7 1 8 1 63 0 169.807 0.025 0.000 -0.300 0.500
C6 N2 #11 C200 #12 H21_ 1 8 1 5 0 62.545 -0.014 0.393 -0.385 0.562
C6 N2 #11 C200 #12 H22_ 1 8 1 5 0 -57.649 0.029 0.393 -0.385 0.562
C6 N2 #11 C200 #12 H23_ 1 8 1 5 0 -174.555 0.009 0.393 -0.385 0.562
N2 C1 #1 C4 #7 H4 8 1 1 5 0 69.247 -1.564 -0.744 -1.235 0.337
N2 C1 #1 C7 #13 C8 8 1 63 64 0 99.039 0.000 0.000 0.000 0.000
N2 C1 #1 C7 #13 O3 8 1 63 59 0 -78.191 0.000 0.000 0.000 0.000
N2 C6 #10 C5 #9 H51 8 1 1 5 0 -177.928 -0.001 -0.744 -1.235 0.337
N2 C6 #10 C5 #9 H52 8 1 1 5 0 -58.876 -1.469 -0.744 -1.235 0.337
C200 N2 #11 C1 #1 C7 1 8 1 63 0 -66.919 -0.238 0.000 -0.300 0.500
C200 N2 #11 C6 #10 H61 1 8 1 5 0 -60.728 0.000 0.393 -0.385 0.562
C200 N2 #11 C6 #10 H62 1 8 1 5 0 58.053 0.025 0.393 -0.385 0.562
C7 C1 #1 C4 #7 H4 63 1 1 5 0 -50.800 0.017 0.000 0.000 0.300
C7 C8 #14 C10 #17 C9 63 64 64 63 0 0.714 0.001 0.000 7.000 0.000
C7 C8 #14 C10 #17 H10 63 64 64 5 0 -179.800 0.000 0.000 7.000 0.000
C7 O3 #15 C9 #16 C10 63 59 63 64 0 -0.745 0.001 0.000 7.000 0.000
C7 O3 #15 C9 #16 H9 63 59 63 5 0 179.537 0.000 0.000 7.000 0.000
C8 C7 #13 O3 #15 C9 64 63 59 63 0 1.198 0.003 0.000 7.000 0.000
C8 C10 #17 C9 #16 O3 64 64 63 59 0 0.013 0.000 0.000 7.000 0.000
C8 C10 #17 C9 #16 H9 64 64 63 5 0 179.660 0.000 0.000 7.000 0.000
O3 C7 #13 C8 #14 C10 59 63 64 64 0 -1.187 0.003 0.000 7.000 0.000
O3 C7 #13 C8 #14 H8 59 63 64 5 0 178.499 0.005 0.000 7.000 0.000
O3 C9 #16 C10 #17 H10 59 63 64 5 0 -179.482 0.001 0.000 7.000 0.000
C9 C10 #17 C8 #14 H8 63 64 64 5 0 -178.962 0.002 0.000 7.000 0.000
H8 C8 #14 C10 #17 H10 5 64 64 5 0 0.523 0.001 0.000 7.000 0.000
H9 C9 #16 C10 #17 H10 5 63 64 5 0 0.164 0.000 0.000 7.000 0.000
H21 C2 #3 C3 #4 H31 5 1 1 5 0 54.462 -0.687 0.284 -1.386 0.314
H21 C2 #3 C3 #4 H32 5 1 1 5 0 171.330 -0.014 0.284 -1.386 0.314
H22 C2 #3 C3 #4 H31 5 1 1 5 0 -62.088 -0.873 0.284 -1.386 0.314
H22 C2 #3 C3 #4 H32 5 1 1 5 0 54.780 -0.695 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H61 5 1 1 5 0 59.708 -0.820 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H62 5 1 1 5 0 -57.489 -0.766 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H61 5 1 1 5 0 178.761 0.000 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H62 5 1 1 5 0 61.563 -0.862 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -4.8493
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
131.058 26.929 68.260 -41.331 104.085 0.044
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 C1 #1 2.916 1.244 2.191 -0.947 16.550 3.938 0.068
N1 #5 O1 #2 2.936 0.786 1.551 -0.766 37.831 3.827 0.069
C100 #6 C1 #1 3.898 -0.068 0.077 -0.145 12.433 3.938 0.068
C100 #6 O1 #2 4.310 -0.045 0.012 -0.056 -11.516 3.771 0.068
C100 #6 C2 #3 3.774 -0.063 0.116 -0.179 4.924 3.938 0.068
C4 #7 C2 #3 2.843 1.694 2.809 -1.114 13.258 3.938 0.068
O2 #8 O1 #2 3.106 0.039 0.408 -0.369 24.746 3.558 0.076
O2 #8 C2 #3 3.524 -0.052 0.159 -0.211 -14.569 3.771 0.068
O2 #8 C3 #4 2.861 0.905 1.717 -0.812 -12.935 3.771 0.068
O2 #8 C100 #6 2.791 1.255 2.208 -0.953 -13.256 3.771 0.068
C5 #9 C1 #1 2.878 1.462 2.492 -1.030 17.385 3.938 0.068
C5 #9 O1 #2 3.617 -0.063 0.115 -0.178 -14.200 3.771 0.068
C5 #9 C2 #3 4.462 -0.046 0.013 -0.060 5.770 3.938 0.068
C5 #9 C3 #4 4.138 -0.062 0.036 -0.098 5.994 3.938 0.068
C5 #9 N1 #5 3.660 -0.040 0.203 -0.243 -15.227 3.984 0.070
C5 #9 C100 #6 4.123 -0.063 0.037 -0.100 6.016 3.938 0.068
C6 #10 O1 #2 2.962 0.546 1.197 -0.651 -12.503 3.771 0.068
C6 #10 C2 #3 4.171 -0.061 0.032 -0.093 5.947 3.938 0.068
C6 #10 C3 #4 4.386 -0.050 0.017 -0.067 5.457 3.938 0.068
C6 #10 N1 #5 4.196 -0.064 0.036 -0.099 -17.104 3.984 0.070
C6 #10 C4 #7 2.861 1.573 2.644 -1.071 12.706 3.938 0.068
N2 #11 C2 #3 3.707 -0.050 0.173 -0.224 -15.036 3.984 0.070
N2 #11 C3 #4 4.221 -0.062 0.033 -0.096 -17.003 3.984 0.070
N2 #11 N1 #5 3.888 -0.069 0.113 -0.182 41.499 4.028 0.072
N2 #11 O2 #8 2.930 0.811 1.587 -0.776 37.913 3.827 0.069
C200 #12 O1 #2 2.806 1.174 2.095 -0.921 -13.187 3.771 0.068
C200 #12 C2 #3 4.212 -0.059 0.028 -0.087 5.890 3.938 0.068
C200 #12 C4 #7 3.906 -0.068 0.075 -0.143 9.350 3.938 0.068
C200 #12 O2 #8 4.276 -0.046 0.013 -0.060 -11.608 3.771 0.068
C200 #12 C5 #9 3.764 -0.062 0.120 -0.182 4.936 3.938 0.068
C7 #13 C2 #3 3.009 1.263 2.209 -0.946 -0.912 4.075 0.067
C7 #13 C3 #4 3.674 -0.019 0.242 -0.261 -0.963 4.075 0.067
C7 #13 N1 #5 3.144 0.838 1.631 -0.792 2.526 4.115 0.069
C7 #13 C100 #6 4.461 -0.053 0.021 -0.073 -0.795 4.075 0.067
C7 #13 O2 #8 3.853 -0.062 0.082 -0.144 1.429 3.936 0.063
C7 #13 C5 #9 4.194 -0.064 0.046 -0.110 -0.876 4.075 0.067
C7 #13 C6 #10 3.762 -0.043 0.182 -0.224 -0.706 4.075 0.067
C7 #13 C200 #12 2.992 1.359 2.342 -0.983 -0.884 4.075 0.067
C8 #14 O1 #2 2.997 0.795 1.527 -0.732 6.865 3.936 0.063
C8 #14 C2 #3 3.375 0.202 0.655 -0.453 -4.072 4.075 0.067
C8 #14 C3 #4 4.377 -0.057 0.026 -0.083 -3.038 4.075 0.067
C8 #14 N1 #5 4.123 -0.069 0.067 -0.137 9.667 4.115 0.069
C8 #14 C4 #7 3.860 -0.058 0.132 -0.190 -5.255 4.075 0.067
C8 #14 N2 #11 3.500 0.105 0.502 -0.397 8.523 4.115 0.069
C8 #14 C200 #12 3.513 0.063 0.413 -0.349 -3.775 4.075 0.067
O3 #15 O1 #2 3.665 -0.072 0.046 -0.118 10.511 3.526 0.076
O3 #15 C2 #3 4.141 -0.051 0.018 -0.069 -6.212 3.747 0.067
O3 #15 N1 #5 3.491 -0.038 0.198 -0.236 21.272 3.805 0.067
O3 #15 C4 #7 2.900 0.668 1.369 -0.700 -13.001 3.747 0.067
O3 #15 N2 #11 3.118 0.256 0.745 -0.490 17.832 3.805 0.067
O3 #15 C200 #12 3.851 -0.064 0.047 -0.111 -6.435 3.747 0.067
C9 #16 C1 #1 3.626 -0.001 0.284 -0.285 -0.495 4.075 0.067
C9 #16 N1 #5 4.517 -0.055 0.021 -0.075 0.589 4.115 0.069
C9 #16 C4 #7 4.179 -0.065 0.048 -0.113 -0.432 4.075 0.067
C9 #16 N2 #11 4.255 -0.066 0.045 -0.111 0.625 4.115 0.069
C9 #16 C200 #12 4.675 -0.043 0.011 -0.054 -0.190 4.075 0.067
C10 #17 C1 #1 3.764 -0.043 0.181 -0.223 -7.151 4.075 0.067
C10 #17 O1 #2 4.339 -0.048 0.018 -0.066 6.355 3.936 0.063
C10 #17 C2 #3 4.601 -0.046 0.014 -0.060 -2.999 4.075 0.067
C10 #17 C4 #7 4.674 -0.043 0.011 -0.054 -5.799 4.075 0.067
C10 #17 N2 #11 4.480 -0.056 0.023 -0.079 8.906 4.115 0.069
C10 #17 C200 #12 4.552 -0.049 0.016 -0.064 -2.922 4.075 0.067
H4 #18 O1 #2 3.446 -0.034 0.022 -0.056 0.000 3.325 0.035
H4 #18 C2 #3 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028
H4 #18 C3 #4 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H4 #18 C100 #6 2.670 0.503 0.890 -0.388 0.000 3.599 0.028
H4 #18 C5 #9 2.612 0.657 1.103 -0.446 0.000 3.599 0.028
H4 #18 C6 #10 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H4 #18 N2 #11 2.888 0.214 0.476 -0.261 0.000 3.667 0.028
H4 #18 C7 #13 2.734 0.626 1.034 -0.408 0.000 3.793 0.025
H4 #18 O3 #15 2.503 0.445 0.862 -0.417 0.000 3.280 0.036
H4 #18 C9 #16 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025
H8 #19 C1 #1 3.077 0.036 0.192 -0.156 8.721 3.599 0.028
H8 #19 O1 #2 2.884 0.026 0.204 -0.178 -9.509 3.325 0.035
H8 #19 C2 #3 3.203 0.000 0.120 -0.120 4.288 3.599 0.028
H8 #19 N2 #11 3.857 -0.025 0.014 -0.040 -10.328 3.667 0.028
H8 #19 C200 #12 3.573 -0.028 0.031 -0.059 3.712 3.599 0.028
H8 #19 O3 #15 3.284 -0.036 0.036 -0.072 -3.137 3.280 0.036
H8 #19 C9 #16 3.280 0.020 0.147 -0.126 -0.112 3.793 0.025
H9 #20 C7 #13 3.194 0.050 0.200 -0.150 -0.461 3.793 0.025
H9 #20 C8 #14 3.301 0.015 0.137 -0.121 -1.672 3.793 0.025
H10 #21 C7 #13 3.301 0.015 0.136 -0.121 -0.446 3.793 0.025
H10 #21 O3 #15 3.283 -0.036 0.036 -0.072 -3.138 3.280 0.036
H10 #21 H8 #19 2.736 -0.013 0.061 -0.074 2.012 2.970 0.022
H10 #21 H9 #20 2.762 -0.016 0.054 -0.069 1.993 2.970 0.022
H21 #22 C1 #1 2.780 0.291 0.591 -0.300 0.000 3.599 0.028
H21 #22 N1 #5 2.775 0.384 0.721 -0.337 0.000 3.667 0.028
H21 #22 C4 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H21 #22 C7 #13 2.770 0.536 0.911 -0.375 0.000 3.793 0.025
H21 #22 C8 #14 2.771 0.533 0.907 -0.374 0.000 3.793 0.025
H21 #22 C10 #17 3.870 -0.024 0.019 -0.043 0.000 3.793 0.025
H21 #22 H8 #19 2.581 0.014 0.122 -0.107 0.000 2.970 0.022
H22 #23 C1 #1 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H22 #23 N1 #5 3.404 -0.019 0.071 -0.090 0.000 3.667 0.028
H22 #23 C4 #7 3.813 -0.025 0.013 -0.038 0.000 3.599 0.028
H22 #23 C7 #13 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H31 #24 O1 #2 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035
H31 #24 C100 #6 2.658 0.532 0.931 -0.399 0.000 3.599 0.028
H31 #24 C4 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028
H31 #24 H21 #22 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H31 #24 H22 #23 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H32 #25 C1 #1 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H32 #25 O1 #2 2.786 0.082 0.305 -0.223 0.000 3.325 0.035
H32 #25 C100 #6 2.700 0.436 0.797 -0.361 0.000 3.599 0.028
H32 #25 C4 #7 2.671 0.501 0.888 -0.387 0.000 3.599 0.028
H32 #25 O2 #8 2.539 0.431 0.837 -0.406 0.000 3.325 0.035
H32 #25 C5 #9 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028
H32 #25 H21 #22 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H32 #25 H22 #23 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H11 #26 C3 #4 2.703 0.429 0.787 -0.358 0.000 3.599 0.028
H11 #26 C4 #7 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028
H11 #26 H31 #24 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H11 #26 H32 #25 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H12 #27 C3 #4 2.697 0.442 0.806 -0.364 0.000 3.599 0.028
H12 #27 C4 #7 2.768 0.310 0.618 -0.308 0.000 3.599 0.028
H12 #27 O2 #8 2.523 0.470 0.892 -0.422 0.000 3.325 0.035
H12 #27 C5 #9 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028
H12 #27 H4 #18 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H12 #27 H31 #24 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H12 #27 H32 #25 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H13 #28 C3 #4 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H13 #28 C4 #7 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H13 #28 O2 #8 3.122 -0.028 0.078 -0.107 0.000 3.325 0.035
H13 #28 H4 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H51 #29 C1 #1 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028
H51 #29 C4 #7 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H51 #29 N2 #11 3.413 -0.020 0.068 -0.088 0.000 3.667 0.028
H52 #30 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H52 #30 C4 #7 2.632 0.600 1.025 -0.425 0.000 3.599 0.028
H52 #30 N2 #11 2.748 0.437 0.796 -0.359 0.000 3.667 0.028
H52 #30 H4 #18 2.400 0.108 0.280 -0.172 0.000 2.970 0.022
H61 #31 C1 #1 2.726 0.383 0.722 -0.339 0.000 3.599 0.028
H61 #31 O1 #2 2.673 0.193 0.485 -0.291 0.000 3.325 0.035
H61 #31 C2 #3 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H61 #31 C4 #7 3.235 -0.007 0.106 -0.112 0.000 3.599 0.028
H61 #31 O2 #8 2.670 0.196 0.490 -0.293 0.000 3.325 0.035
H61 #31 C200 #12 2.662 0.523 0.919 -0.396 0.000 3.599 0.028
H61 #31 H51 #29 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H61 #31 H52 #30 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H62 #32 C1 #1 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028
H62 #32 C4 #7 3.861 -0.024 0.011 -0.035 0.000 3.599 0.028
H62 #32 O2 #8 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035
H62 #32 C200 #12 2.627 0.614 1.044 -0.430 0.000 3.599 0.028
H62 #32 H51 #29 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H62 #32 H52 #30 2.508 0.041 0.170 -0.130 0.000 2.970 0.022
H21_ #33 C1 #1 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H21_ #33 O1 #2 2.513 0.495 0.927 -0.432 0.000 3.325 0.035
H21_ #33 C2 #3 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028
H21_ #33 C6 #10 2.709 0.417 0.771 -0.354 0.000 3.599 0.028
H21_ #33 C7 #13 3.460 -0.012 0.078 -0.090 0.000 3.793 0.025
H21_ #33 C8 #14 3.789 -0.025 0.025 -0.049 0.000 3.793 0.025
H21_ #33 H61 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H21_ #33 H62 #32 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H22_ #34 C1 #1 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H22_ #34 C6 #10 2.627 0.616 1.047 -0.430 0.000 3.599 0.028
H22_ #34 C7 #13 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025
H22_ #34 H61 #31 2.991 -0.021 0.020 -0.041 0.000 2.970 0.022
H22_ #34 H62 #32 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H23_ #35 C1 #1 2.770 0.306 0.613 -0.306 0.000 3.599 0.028
H23_ #35 O1 #2 3.179 -0.032 0.062 -0.095 0.000 3.325 0.035
H23_ #35 C6 #10 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H23_ #35 C7 #13 2.685 0.767 1.225 -0.457 0.000 3.793 0.025
H23_ #35 C8 #14 2.868 0.344 0.644 -0.301 0.000 3.793 0.025
H23_ #35 O3 #15 3.480 -0.032 0.017 -0.049 0.000 3.280 0.036
H23_ #35 C9 #16 4.021 -0.022 0.012 -0.033 0.000 3.793 0.025
H23_ #35 C10 #17 3.752 -0.025 0.028 -0.053 0.000 3.793 0.025
H23_ #35 H8 #19 2.959 -0.022 0.023 -0.044 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUKVAG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 81 N2 #3 66 N3 #4 55
N4 #5 40 C1 #6 80 C2 #7 63 H1 #8 36
H31 #9 36 H32 #10 36 H41 #11 28 H42 #12 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 NIM+ N2 #3 N5B N3 #4 NCN+
N4 #5 NC=N C1 #6 CIM+ C2 #7 C5A H1 #8 HIM+
H31 #9 HNN+ H32 #10 HNN+ H41 #11 HNCN H42 #12 HNCN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.133 N1 #2 -0.397 N2 #3 -0.291 N3 #4 -0.732
N4 #5 -0.884 C1 #6 0.825 C2 #7 0.462 H1 #8 0.450
H31 #9 0.450 H32 #10 0.450 H41 #11 0.400 H42 #12 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.500 N2 #3 0.000 N3 #4 0.500
N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000
H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -37.53122
Bond Stretching 0.18714
Angle Bending 5.09910
Out-of-Plane Bending -0.27099
Stretch-Bend -0.16869
Bond Torsion
Rotatable Bonds 0.90585
Ring Bonds 0.01110
Total Torsion 0.91695
Nonbonded
vdW Repulsion 1.39923
vdW Attraction -1.75477
Net vdW -0.35555
Electrostatic -42.93918
RMS gradient = 7.18E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #6 44 80 0 1.723 1.719 0.004 0.004 3.910
S1 #1 C2 #7 44 63 0 1.736 1.717 0.019 0.093 3.589
N1 #2 N2 #3 81 66 0 1.383 1.375 0.008 0.018 3.960
N1 #2 C1 #6 81 80 0 1.334 1.335 -0.001 0.000 8.237
N1 #2 H1 #8 81 36 0 1.018 1.016 0.002 0.003 6.980
N2 #3 C2 #7 66 63 0 1.317 1.313 0.004 0.009 8.326
N3 #4 C1 #6 55 80 0 1.319 1.324 -0.005 0.016 7.500
N3 #4 H31 #9 55 36 0 1.013 1.014 -0.001 0.001 6.744
N3 #4 H32 #10 55 36 0 1.009 1.014 -0.005 0.011 6.744
N4 #5 C2 #7 40 63 0 1.341 1.348 -0.007 0.027 6.733
N4 #5 H41 #11 40 28 0 1.015 1.018 -0.003 0.003 6.576
N4 #5 H42 #12 40 28 0 1.017 1.018 -0.001 0.001 6.576
TOTAL BOND STRAIN ENERGY = 0.1871
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 80 44 63 0 88.875 86.194 2.681 0.270 1.748
N2 N1 #2 C1 66 81 80 0 117.269 122.250 -4.981 0.601 1.067
N2 N1 #2 H1 66 81 36 0 121.998 128.738 -6.740 0.608 0.583
C1 N1 #2 H1 80 81 36 0 120.732 124.787 -4.055 0.213 0.575
N1 N2 #3 C2 81 66 63 0 108.904 106.806 2.098 0.134 1.408
C1 N3 #4 H31 80 55 36 0 116.979 115.880 1.099 0.018 0.684
C1 N3 #4 H32 80 55 36 0 121.026 115.880 5.146 0.383 0.684
H31 N3 #4 H32 36 55 36 0 121.993 117.729 4.264 0.137 0.355
C2 N4 #5 H41 63 40 28 0 120.970 116.188 4.782 0.325 0.670
C2 N4 #5 H42 63 40 28 0 119.104 116.188 2.916 0.122 0.670
H41 N4 #5 H42 28 40 28 0 113.920 109.160 4.760 0.269 0.560
S1 C1 #6 N1 44 80 81 0 109.940 112.411 -2.471 0.161 1.184
S1 C1 #6 N3 44 80 55 0 123.990 127.755 -3.765 0.293 0.918
N1 C1 #6 N3 81 80 55 0 126.070 127.612 -1.542 0.052 0.991
S1 C2 #7 N2 44 63 66 0 115.001 114.516 0.485 0.004 0.854
S1 C2 #7 N4 44 63 40 0 120.460 125.881 -5.421 0.630 0.943
N2 C2 #7 N4 66 63 40 0 124.538 130.926 -6.388 0.878 0.940
TOTAL ANGLE STRAIN ENERGY = 5.0991
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 80 44 63 0 88.875 2.681 0.004 0.007 0.300
C2 S1 #1 C1 63 44 80 0 88.875 2.681 0.019 0.039 0.300
N2 N1 #2 C1 66 81 80 0 117.269 -4.981 0.008 -0.030 0.300
C1 N1 #2 N2 80 81 66 0 117.269 -4.981 -0.001 0.003 0.300
N2 N1 #2 H1 66 81 36 0 121.998 -6.740 0.008 -0.041 0.300
H1 N1 #2 N2 36 81 66 0 121.998 -6.740 0.002 -0.004 0.100
C1 N1 #2 H1 80 81 36 0 120.732 -4.055 -0.001 0.004 0.422
H1 N1 #2 C1 36 81 80 0 120.732 -4.055 0.002 0.000 0.018
N1 N2 #3 C2 81 66 63 0 108.904 2.098 0.008 0.013 0.300
C2 N2 #3 N1 63 66 81 0 108.904 2.098 0.004 0.006 0.300
C1 N3 #4 H31 80 55 36 0 116.979 1.099 -0.005 -0.004 0.300
H31 N3 #4 C1 36 55 80 0 116.979 1.099 -0.001 0.000 0.100
C1 N3 #4 H32 80 55 36 0 121.026 5.146 -0.005 -0.021 0.300
H32 N3 #4 C1 36 55 80 0 121.026 5.146 -0.005 -0.006 0.100
H31 N3 #4 H32 36 55 36 0 121.993 4.264 -0.001 -0.001 0.106
H32 N3 #4 H31 36 55 36 0 121.993 4.264 -0.005 -0.005 0.106
C2 N4 #5 H41 63 40 28 0 120.970 4.782 -0.007 -0.027 0.300
H41 N4 #5 C2 28 40 63 0 120.970 4.782 -0.003 -0.003 0.100
C2 N4 #5 H42 63 40 28 0 119.104 2.916 -0.007 -0.016 0.300
H42 N4 #5 C2 28 40 63 0 119.104 2.916 -0.001 -0.001 0.100
H41 N4 #5 H42 28 40 28 0 113.920 4.760 -0.003 -0.003 0.094
H42 N4 #5 H41 28 40 28 0 113.920 4.760 -0.001 -0.001 0.094
S1 C1 #6 N1 44 80 81 0 109.940 -2.471 0.004 -0.011 0.500
N1 C1 #6 S1 81 80 44 0 109.940 -2.471 -0.001 0.002 0.300
S1 C1 #6 N3 44 80 55 0 123.990 -3.765 0.004 -0.017 0.500
N3 C1 #6 S1 55 80 44 0 123.990 -3.765 -0.005 0.015 0.300
N1 C1 #6 N3 81 80 55 0 126.070 -1.542 -0.001 0.001 0.300
N3 C1 #6 N1 55 80 81 0 126.070 -1.542 -0.005 0.006 0.300
S1 C2 #7 N2 44 63 66 0 115.001 0.485 0.019 0.013 0.542
N2 C2 #7 S1 66 63 44 0 115.001 0.485 0.004 0.002 0.365
S1 C2 #7 N4 44 63 40 0 120.460 -5.421 0.019 -0.132 0.500
N4 C2 #7 S1 40 63 44 0 120.460 -5.421 -0.007 0.030 0.300
N2 C2 #7 N4 66 63 40 0 124.538 -6.388 0.004 -0.019 0.300
N4 C2 #7 N2 40 63 66 0 124.538 -6.388 -0.007 0.036 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1687
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #8 66 81 80 36 0.292 0.000 0.025
N2 N1 H1 C1 #6 66 81 36 80 -0.306 0.000 0.025
C1 N1 H1 N2 #3 80 81 36 66 0.302 0.000 0.025
C1 N3 H31 H32 #10 80 55 36 36 0.431 0.000 0.020
C1 N3 H32 H31 #9 80 55 36 36 -0.449 0.000 0.020
H31 N3 H32 C1 #6 36 55 36 80 0.453 0.000 0.020
C2 N4 H41 H42 #12 63 40 28 28 24.992 -0.096 -0.007
C2 N4 H42 H41 #11 63 40 28 28 -24.495 -0.092 -0.007
H41 N4 H42 C2 #7 28 40 28 63 23.347 -0.084 -0.007
S1 C1 N1 N3 #4 44 80 81 55 0.089 0.000 0.080
S1 C1 N3 N1 #2 44 80 55 81 -0.101 0.000 0.080
N1 C1 N3 S1 #1 81 80 55 44 0.104 0.000 0.080
S1 C2 N2 N4 #5 44 63 66 40 0.179 0.000 0.050
S1 C2 N4 N2 #3 44 63 40 66 -0.188 0.000 0.050
N2 C2 N4 S1 #1 66 63 40 44 0.197 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2710
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #6 N1 #2 N2 44 80 81 66 0 0.621 0.000 0.000 4.000 0.000
S1 C1 #6 N1 #2 H1 44 80 81 36 0 -179.718 0.000 0.000 4.000 0.000
S1 C1 #6 N3 #4 H31 44 80 55 36 0 -0.289 0.000 0.000 4.800 0.000
S1 C1 #6 N3 #4 H32 44 80 55 36 0 -179.786 0.000 0.000 4.800 0.000
S1 C2 #7 N2 #3 N1 44 63 66 81 0 -0.801 0.001 0.000 7.000 0.000
S1 C2 #7 N4 #5 H41 44 63 40 28 0 -15.988 0.273 0.000 3.600 0.000
S1 C2 #7 N4 #5 H42 44 63 40 28 0 -167.071 0.180 0.000 3.600 0.000
N1 N2 #3 C2 #7 N4 81 66 63 40 0 178.982 0.002 0.000 7.000 0.000
N1 C1 #6 S1 #1 C2 81 80 44 63 0 -0.855 0.001 0.000 2.846 0.000
N1 C1 #6 N3 #4 H31 81 80 55 36 0 179.836 0.000 0.000 4.800 0.000
N1 C1 #6 N3 #4 H32 81 80 55 36 0 0.340 0.000 0.000 4.800 0.000
N2 N1 #2 C1 #6 N3 66 81 80 55 0 -179.489 0.000 0.000 4.000 0.000
N2 C2 #7 S1 #1 C1 66 63 44 80 0 0.985 0.002 0.000 7.000 0.000
N2 C2 #7 N4 #5 H41 66 63 40 28 0 164.240 0.266 0.000 3.600 0.000
N2 C2 #7 N4 #5 H42 66 63 40 28 0 13.157 0.187 0.000 3.600 0.000
N3 C1 #6 S1 #1 C2 55 80 44 63 0 179.253 0.000 0.000 2.846 0.000
N3 C1 #6 N1 #2 H1 55 80 81 36 0 0.171 0.000 0.000 4.000 0.000
N4 C2 #7 S1 #1 C1 40 63 44 80 0 -178.808 0.003 0.000 7.000 0.000
C1 N1 #2 N2 #3 C2 80 81 66 63 0 0.104 0.000 0.000 6.000 0.000
C2 N2 #3 N1 #2 H1 63 66 81 36 0 -179.552 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.9170
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-42.389 -0.356 1.399 -1.755 -42.939 0.906
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 N2 #3 3.577 -0.071 0.093 -0.164 14.630 3.650 0.072
N4 #5 N1 #2 3.492 -0.044 0.199 -0.243 24.673 3.791 0.071
C1 #6 N4 #5 3.736 -0.065 0.117 -0.182 -47.978 3.890 0.070
C2 #7 N3 #4 3.727 -0.051 0.145 -0.196 -22.306 3.975 0.064
H1 #8 N3 #4 2.638 0.082 0.308 -0.226 -30.523 3.146 0.036
H1 #8 C2 #7 3.157 -0.022 0.080 -0.102 16.147 3.403 0.031
H31 #9 S1 #1 2.791 -0.030 0.030 -0.060 -5.247 2.793 0.030
H31 #9 N1 #2 3.240 -0.035 0.025 -0.059 -13.525 3.146 0.036
H32 #10 N1 #2 2.633 0.086 0.315 -0.229 -16.584 3.146 0.036
H32 #10 H1 #8 2.503 -0.020 0.037 -0.057 26.342 2.614 0.022
H41 #11 S1 #1 2.832 -0.030 0.025 -0.055 -4.598 2.793 0.030
H42 #12 N2 #3 2.599 -0.017 0.011 -0.028 -10.947 2.494 0.018
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115531
New Structure Name/Conformational Index: DUKWUB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O51 #2 6 O1 #3 6 O11 #4 32
O12 #5 6 O13 #6 32 O21 #7 6 O31 #8 6
N1 #9 8 C1 #10 1 C2 #11 1 C3 #12 1
C4 #13 1 C5 #14 1 C11 #15 1 H11 #16 23
H12 #17 23 H112 #18 5 H111 #19 5 H1 #20 5
H4 #21 5 H2 #22 5 H3 #23 5 H5 #24 5
H21 #25 21 H31 #26 21 H51 #27 21 H120 #28 33
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO3 O51 #2 OR O1 #3 OR O11 #4 O2S
O12 #5 OSO2 O13 #6 O2S O21 #7 OR O31 #8 OR
N1 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR
C4 #13 CR C5 #14 CR C11 #15 CR H11 #16 HNR
H12 #17 HNR H112 #18 HC H111 #19 HC H1 #20 HC
H4 #21 HC H2 #22 HC H3 #23 HC H5 #24 HC
H21 #25 HOR H31 #26 HOR H51 #27 HOR H120 #28 HOS
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.379 O51 #2 -0.680 O1 #3 -0.560 O11 #4 -0.650
O12 #5 -0.684 O13 #6 -0.650 O21 #7 -0.680 O31 #8 -0.680
N1 #9 -0.990 C1 #10 0.280 C2 #11 0.280 C3 #12 0.280
C4 #13 0.270 C5 #14 0.560 C11 #15 0.105 H11 #16 0.360
H12 #17 0.360 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000
H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H21 #25 0.400 H31 #26 0.400 H51 #27 0.400 H120 #28 0.500
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O51 #2 0.000 O1 #3 0.000 O11 #4 0.000
O12 #5 0.000 O13 #6 0.000 O21 #7 0.000 O31 #8 0.000
N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C11 #15 0.000 H11 #16 0.000
H12 #17 0.000 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000
H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H21 #25 0.000 H31 #26 0.000 H51 #27 0.000 H120 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -0.47215
Bond Stretching 2.18079
Angle Bending 6.04659
Out-of-Plane Bending 0.00000
Stretch-Bend 0.38084
Bond Torsion
Rotatable Bonds 0.71257
Ring Bonds 3.91973
Total Torsion 4.63230
Nonbonded
vdW Repulsion 41.37925
vdW Attraction -26.62189
Net vdW 14.75736
Electrostatic -28.47004
RMS gradient = 5.89E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O11 #4 18 32 0 1.446 1.450 -0.004 0.014 10.748
S1 #1 O12 #5 18 6 0 1.616 1.630 -0.014 0.082 5.326
S1 #1 O13 #6 18 32 0 1.444 1.450 -0.006 0.027 10.748
S1 #1 C11 #15 18 1 0 1.785 1.772 0.013 0.040 3.258
O51 #2 C5 #14 6 1 0 1.419 1.418 0.001 0.000 5.047
O51 #2 H51 #27 6 21 0 0.974 0.972 0.002 0.003 7.794
O1 #3 C1 #10 6 1 0 1.437 1.418 0.019 0.121 5.047
O1 #3 C5 #14 6 1 0 1.422 1.418 0.004 0.005 5.047
O12 #5 H120 #28 6 33 0 0.982 0.986 -0.004 0.009 7.143
O21 #7 C2 #11 6 1 0 1.429 1.418 0.011 0.042 5.047
O21 #7 H21 #25 6 21 0 0.980 0.972 0.008 0.037 7.794
O31 #8 C3 #12 6 1 0 1.437 1.418 0.019 0.129 5.047
O31 #8 H31 #26 6 21 0 0.981 0.972 0.009 0.044 7.794
N1 #9 C4 #13 8 1 0 1.485 1.451 0.034 0.388 5.084
N1 #9 H11 #16 8 23 0 1.027 1.019 0.008 0.029 6.490
N1 #9 H12 #17 8 23 0 1.022 1.019 0.003 0.003 6.490
C1 #10 C2 #11 1 1 0 1.534 1.508 0.026 0.201 4.258
C1 #10 C11 #15 1 1 0 1.525 1.508 0.017 0.081 4.258
C1 #10 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C2 #11 C3 #12 1 1 0 1.531 1.508 0.023 0.155 4.258
C2 #11 H2 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #12 C4 #13 1 1 0 1.537 1.508 0.029 0.248 4.258
C3 #12 H3 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #13 C5 #14 1 1 0 1.550 1.508 0.042 0.489 4.258
C4 #13 H4 #21 1 5 0 1.098 1.093 0.005 0.007 4.766
C5 #14 H5 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #15 H112 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #15 H111 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.1808
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O11 S1 #1 O12 32 18 6 0 105.149 108.063 -2.914 0.349 1.837
O11 S1 #1 O13 32 18 32 0 122.314 120.924 1.390 0.066 1.569
O11 S1 #1 C11 32 18 1 0 110.034 107.066 2.968 0.273 1.446
O12 S1 #1 O13 6 18 32 0 107.641 108.063 -0.422 0.007 1.837
O12 S1 #1 C11 6 18 1 0 97.786 95.671 2.115 0.169 1.744
O13 S1 #1 C11 32 18 1 0 110.853 107.066 3.787 0.443 1.446
C5 O51 #2 H51 1 6 21 0 104.971 106.503 -1.532 0.041 0.793
C1 O1 #3 C5 1 6 1 0 114.094 106.926 7.168 1.281 1.197
S1 O12 #5 H120 18 6 33 0 107.760 115.364 -7.604 1.084 0.812
C2 O21 #7 H21 1 6 21 0 104.965 106.503 -1.538 0.042 0.793
C3 O31 #8 H31 1 6 21 0 104.094 106.503 -2.409 0.103 0.793
C4 N1 #9 H11 1 8 23 0 106.911 109.062 -2.151 0.079 0.763
C4 N1 #9 H12 1 8 23 0 108.686 109.062 -0.376 0.002 0.763
H11 N1 #9 H12 23 8 23 0 104.044 105.998 -1.954 0.050 0.595
O1 C1 #10 C2 6 1 1 0 109.665 108.133 1.532 0.050 0.992
O1 C1 #10 C11 6 1 1 0 108.386 108.133 0.253 0.001 0.992
O1 C1 #10 H1 6 1 5 0 109.516 108.577 0.939 0.015 0.781
C2 C1 #10 C11 1 1 1 0 110.711 109.608 1.103 0.023 0.851
C2 C1 #10 H1 1 1 5 0 109.360 110.549 -1.189 0.020 0.636
C11 C1 #10 H1 1 1 5 0 109.182 110.549 -1.367 0.026 0.636
O21 C2 #11 C1 6 1 1 0 111.012 108.133 2.879 0.177 0.992
O21 C2 #11 C3 6 1 1 0 109.392 108.133 1.259 0.034 0.992
O21 C2 #11 H2 6 1 5 0 107.114 108.577 -1.463 0.037 0.781
C1 C2 #11 C3 1 1 1 0 109.464 109.608 -0.144 0.000 0.851
C1 C2 #11 H2 1 1 5 0 110.497 110.549 -0.052 0.000 0.636
C3 C2 #11 H2 1 1 5 0 109.317 110.549 -1.232 0.021 0.636
O31 C3 #12 C2 6 1 1 0 108.932 108.133 0.799 0.014 0.992
O31 C3 #12 C4 6 1 1 0 110.030 108.133 1.897 0.077 0.992
O31 C3 #12 H3 6 1 5 0 106.211 108.577 -2.366 0.097 0.781
C2 C3 #12 C4 1 1 1 0 110.501 109.608 0.893 0.015 0.851
C2 C3 #12 H3 1 1 5 0 109.706 110.549 -0.843 0.010 0.636
C4 C3 #12 H3 1 1 5 0 111.346 110.549 0.797 0.009 0.636
N1 C4 #13 C3 8 1 1 0 108.587 108.290 0.297 0.002 0.777
N1 C4 #13 C5 8 1 1 0 114.496 108.290 6.206 0.628 0.777
N1 C4 #13 H4 8 1 5 0 107.297 110.297 -3.000 0.132 0.653
C3 C4 #13 C5 1 1 1 0 109.318 109.608 -0.290 0.002 0.851
C3 C4 #13 H4 1 1 5 0 108.037 110.549 -2.512 0.090 0.636
C5 C4 #13 H4 1 1 5 0 108.912 110.549 -1.637 0.038 0.636
O51 C5 #14 O1 6 1 6 0 109.951 111.368 -1.417 0.051 1.156
O51 C5 #14 C4 6 1 1 0 110.344 108.133 2.211 0.105 0.992
O51 C5 #14 H5 6 1 5 0 107.860 108.577 -0.717 0.009 0.781
O1 C5 #14 C4 6 1 1 0 111.525 108.133 3.392 0.244 0.992
O1 C5 #14 H5 6 1 5 0 107.981 108.577 -0.596 0.006 0.781
C4 C5 #14 H5 1 1 5 0 109.073 110.549 -1.476 0.031 0.636
S1 C11 #15 C1 18 1 1 0 110.064 109.315 0.749 0.013 1.093
S1 C11 #15 H112 18 1 5 0 105.711 106.855 -1.144 0.019 0.663
S1 C11 #15 H111 18 1 5 0 107.122 106.855 0.267 0.001 0.663
C1 C11 #15 H112 1 1 5 0 112.043 110.549 1.494 0.031 0.636
C1 C11 #15 H111 1 1 5 0 111.736 110.549 1.187 0.019 0.636
H112 C11 #15 H111 5 1 5 0 109.876 108.836 1.040 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 6.0466
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O11 S1 #1 O12 32 18 6 0 105.149 -2.914 -0.004 0.012 0.369
O12 S1 #1 O11 6 18 32 0 105.149 -2.914 -0.014 0.013 0.123
O11 S1 #1 O13 32 18 32 0 122.314 1.390 -0.004 -0.006 0.404
O13 S1 #1 O11 32 18 32 0 122.314 1.390 -0.006 -0.008 0.404
O11 S1 #1 C11 32 18 1 0 110.034 2.968 -0.004 -0.012 0.390
C11 S1 #1 O11 1 18 32 0 110.034 2.968 0.013 -0.009 -0.091
O12 S1 #1 O13 6 18 32 0 107.641 -0.422 -0.014 0.002 0.123
O13 S1 #1 O12 32 18 6 0 107.641 -0.422 -0.006 0.002 0.369
O12 S1 #1 C11 6 18 1 0 97.786 2.115 -0.014 -0.016 0.213
C11 S1 #1 O12 1 18 6 0 97.786 2.115 0.013 0.000 0.003
O13 S1 #1 C11 32 18 1 0 110.853 3.787 -0.006 -0.022 0.390
C11 S1 #1 O13 1 18 32 0 110.853 3.787 0.013 -0.011 -0.091
C5 O51 #2 H51 1 6 21 0 104.971 -1.532 0.001 -0.001 0.256
H51 O51 #2 C5 21 6 1 0 104.971 -1.532 0.002 -0.001 0.143
C1 O1 #3 C5 1 6 1 0 114.094 7.168 0.019 0.103 0.309
C5 O1 #3 C1 1 6 1 0 114.094 7.168 0.004 0.021 0.309
S1 O12 #5 H120 18 6 33 0 107.760 -7.604 -0.014 0.085 0.309
H120 O12 #5 S1 33 6 18 0 107.760 -7.604 -0.004 0.010 0.120
C2 O21 #7 H21 1 6 21 0 104.965 -1.538 0.011 -0.011 0.256
H21 O21 #7 C2 21 6 1 0 104.965 -1.538 0.008 -0.005 0.143
C3 O31 #8 H31 1 6 21 0 104.094 -2.409 0.019 -0.030 0.256
H31 O31 #8 C3 21 6 1 0 104.094 -2.409 0.009 -0.008 0.143
C4 N1 #9 H11 1 8 23 0 106.911 -2.151 0.034 -0.056 0.309
H11 N1 #9 C4 23 8 1 0 106.911 -2.151 0.008 -0.006 0.135
C4 N1 #9 H12 1 8 23 0 108.686 -0.376 0.034 -0.010 0.309
H12 N1 #9 C4 23 8 1 0 108.686 -0.376 0.003 0.000 0.135
H11 N1 #9 H12 23 8 23 0 104.044 -1.954 0.008 -0.007 0.190
H12 N1 #9 H11 23 8 23 0 104.044 -1.954 0.003 -0.002 0.190
O1 C1 #10 C2 6 1 1 0 109.665 1.532 0.019 0.030 0.417
C2 C1 #10 O1 1 1 6 0 109.665 1.532 0.026 0.017 0.173
O1 C1 #10 C11 6 1 1 0 108.386 0.253 0.019 0.005 0.417
C11 C1 #10 O1 1 1 6 0 108.386 0.253 0.017 0.002 0.173
O1 C1 #10 H1 6 1 5 0 109.516 0.939 0.019 0.019 0.436
H1 C1 #10 O1 5 1 6 0 109.516 0.939 0.005 0.000 0.013
C2 C1 #10 C11 1 1 1 0 110.711 1.103 0.026 0.015 0.206
C11 C1 #10 C2 1 1 1 0 110.711 1.103 0.017 0.009 0.206
C2 C1 #10 H1 1 1 5 0 109.360 -1.189 0.026 -0.018 0.227
H1 C1 #10 C2 5 1 1 0 109.360 -1.189 0.005 -0.001 0.070
C11 C1 #10 H1 1 1 5 0 109.182 -1.367 0.017 -0.013 0.227
H1 C1 #10 C11 5 1 1 0 109.182 -1.367 0.005 -0.001 0.070
O21 C2 #11 C1 6 1 1 0 111.012 2.879 0.011 0.033 0.417
C1 C2 #11 O21 1 1 6 0 111.012 2.879 0.026 0.033 0.173
O21 C2 #11 C3 6 1 1 0 109.392 1.259 0.011 0.014 0.417
C3 C2 #11 O21 1 1 6 0 109.392 1.259 0.023 0.013 0.173
O21 C2 #11 H2 6 1 5 0 107.114 -1.463 0.011 -0.017 0.436
H2 C2 #11 O21 5 1 6 0 107.114 -1.463 0.004 0.000 0.013
C1 C2 #11 C3 1 1 1 0 109.464 -0.144 0.026 -0.002 0.206
C3 C2 #11 C1 1 1 1 0 109.464 -0.144 0.023 -0.002 0.206
C1 C2 #11 H2 1 1 5 0 110.497 -0.052 0.026 -0.001 0.227
H2 C2 #11 C1 5 1 1 0 110.497 -0.052 0.004 0.000 0.070
C3 C2 #11 H2 1 1 5 0 109.317 -1.232 0.023 -0.016 0.227
H2 C2 #11 C3 5 1 1 0 109.317 -1.232 0.004 -0.001 0.070
O31 C3 #12 C2 6 1 1 0 108.932 0.799 0.019 0.016 0.417
C2 C3 #12 O31 1 1 6 0 108.932 0.799 0.023 0.008 0.173
O31 C3 #12 C4 6 1 1 0 110.030 1.897 0.019 0.038 0.417
C4 C3 #12 O31 1 1 6 0 110.030 1.897 0.029 0.024 0.173
O31 C3 #12 H3 6 1 5 0 106.211 -2.366 0.019 -0.050 0.436
H3 C3 #12 O31 5 1 6 0 106.211 -2.366 0.005 0.000 0.013
C2 C3 #12 C4 1 1 1 0 110.501 0.893 0.023 0.011 0.206
C4 C3 #12 C2 1 1 1 0 110.501 0.893 0.029 0.014 0.206
C2 C3 #12 H3 1 1 5 0 109.706 -0.843 0.023 -0.011 0.227
H3 C3 #12 C2 5 1 1 0 109.706 -0.843 0.005 -0.001 0.070
C4 C3 #12 H3 1 1 5 0 111.346 0.797 0.029 0.013 0.227
H3 C3 #12 C4 5 1 1 0 111.346 0.797 0.005 0.001 0.070
N1 C4 #13 C3 8 1 1 0 108.587 0.297 0.034 0.007 0.282
C3 C4 #13 N1 1 1 8 0 108.587 0.297 0.029 0.003 0.136
N1 C4 #13 C5 8 1 1 0 114.496 6.206 0.034 0.148 0.282
C5 C4 #13 N1 1 1 8 0 114.496 6.206 0.042 0.088 0.136
N1 C4 #13 H4 8 1 5 0 107.297 -3.000 0.034 -0.091 0.358
H4 C4 #13 N1 5 1 8 0 107.297 -3.000 0.005 -0.001 0.027
C3 C4 #13 C5 1 1 1 0 109.318 -0.290 0.029 -0.004 0.206
C5 C4 #13 C3 1 1 1 0 109.318 -0.290 0.042 -0.006 0.206
C3 C4 #13 H4 1 1 5 0 108.037 -2.512 0.029 -0.042 0.227
H4 C4 #13 C3 5 1 1 0 108.037 -2.512 0.005 -0.002 0.070
C5 C4 #13 H4 1 1 5 0 108.912 -1.637 0.042 -0.039 0.227
H4 C4 #13 C5 5 1 1 0 108.912 -1.637 0.005 -0.001 0.070
O51 C5 #14 O1 6 1 6 0 109.951 -1.417 0.001 -0.001 0.320
O1 C5 #14 O51 6 1 6 0 109.951 -1.417 0.004 -0.004 0.320
O51 C5 #14 C4 6 1 1 0 110.344 2.211 0.001 0.002 0.417
C4 C5 #14 O51 1 1 6 0 110.344 2.211 0.042 0.040 0.173
O51 C5 #14 H5 6 1 5 0 107.860 -0.717 0.001 -0.001 0.436
H5 C5 #14 O51 5 1 6 0 107.860 -0.717 0.003 0.000 0.013
O1 C5 #14 C4 6 1 1 0 111.525 3.392 0.004 0.013 0.417
C4 C5 #14 O1 1 1 6 0 111.525 3.392 0.042 0.061 0.173
O1 C5 #14 H5 6 1 5 0 107.981 -0.596 0.004 -0.002 0.436
H5 C5 #14 O1 5 1 6 0 107.981 -0.596 0.003 0.000 0.013
C4 C5 #14 H5 1 1 5 0 109.073 -1.476 0.042 -0.035 0.227
H5 C5 #14 C4 5 1 1 0 109.073 -1.476 0.003 -0.001 0.070
S1 C11 #15 C1 18 1 1 0 110.064 0.749 0.013 0.012 0.500
C1 C11 #15 S1 1 1 18 0 110.064 0.749 0.017 0.009 0.300
S1 C11 #15 H112 18 1 5 0 105.711 -1.144 0.013 -0.008 0.218
H112 C11 #15 S1 5 1 18 0 105.711 -1.144 0.001 0.000 0.121
S1 C11 #15 H111 18 1 5 0 107.122 0.267 0.013 0.002 0.218
H111 C11 #15 S1 5 1 18 0 107.122 0.267 0.002 0.000 0.121
C1 C11 #15 H112 1 1 5 0 112.043 1.494 0.017 0.014 0.227
H112 C11 #15 C1 5 1 1 0 112.043 1.494 0.001 0.000 0.070
C1 C11 #15 H111 1 1 5 0 111.736 1.187 0.017 0.011 0.227
H111 C11 #15 C1 5 1 1 0 111.736 1.187 0.002 0.000 0.070
H112 C11 #15 H111 5 1 5 0 109.876 1.040 0.001 0.000 0.115
H111 C11 #15 H112 5 1 5 0 109.876 1.040 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3808
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 H11 H12 #17 1 8 23 23 -61.623 0.000 0.000
C4 N1 H12 H11 #16 1 8 23 23 62.702 0.000 0.000
H11 N1 H12 C4 #13 23 8 23 1 -60.196 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C11 #15 C1 #10 O1 18 1 1 6 0 80.604 0.079 0.000 0.000 0.300
S1 C11 #15 C1 #10 C2 18 1 1 1 0 -159.079 0.081 0.000 0.000 0.300
S1 C11 #15 C1 #10 H1 18 1 1 5 0 -38.629 0.085 0.000 0.000 0.300
O51 C5 #14 O1 #3 C1 6 1 6 1 0 63.812 -0.400 0.229 -0.710 0.722
O51 C5 #14 C4 #13 N1 6 1 1 8 0 53.090 0.010 0.000 0.000 0.300
O51 C5 #14 C4 #13 C3 6 1 1 1 0 -68.976 1.089 -0.688 1.757 0.477
O51 C5 #14 C4 #13 H4 6 1 1 5 0 173.189 0.022 -0.654 1.072 0.279
O1 C1 #10 C2 #11 O21 6 1 1 6 0 -178.763 0.002 0.408 1.397 0.961
O1 C1 #10 C2 #11 C3 6 1 1 1 0 -57.899 0.735 -0.688 1.757 0.477
O1 C1 #10 C2 #11 H2 6 1 1 5 0 62.543 0.368 -0.654 1.072 0.279
O1 C1 #10 C11 #15 H112 6 1 1 5 0 -162.080 0.143 -0.654 1.072 0.279
O1 C1 #10 C11 #15 H111 6 1 1 5 0 -38.280 -0.091 -0.654 1.072 0.279
O1 C5 #14 O51 #2 H51 6 1 6 21 0 67.498 -1.886 1.488 -3.401 -0.320
O1 C5 #14 C4 #13 N1 6 1 1 8 0 175.600 0.004 0.000 0.000 0.300
O1 C5 #14 C4 #13 C3 6 1 1 1 0 53.534 0.601 -0.688 1.757 0.477
O1 C5 #14 C4 #13 H4 6 1 1 5 0 -64.301 0.405 -0.654 1.072 0.279
O11 S1 #1 O12 #5 H120 32 18 6 33 0 -8.338 1.798 1.616 0.425 0.191
O11 S1 #1 C11 #15 C1 32 18 1 1 0 67.864 0.004 0.000 0.000 0.100
O11 S1 #1 C11 #15 H112 32 18 1 5 0 -53.321 0.388 0.000 0.585 0.388
O11 S1 #1 C11 #15 H111 32 18 1 5 0 -170.464 0.040 0.000 0.585 0.388
O12 S1 #1 C11 #15 C1 6 18 1 1 0 177.171 0.001 0.000 0.000 0.100
O12 S1 #1 C11 #15 H112 6 18 1 5 0 55.986 0.001 0.000 0.000 0.099
O12 S1 #1 C11 #15 H111 6 18 1 5 0 -61.157 0.000 0.000 0.000 0.099
O13 S1 #1 O12 #5 H120 32 18 6 33 0 123.516 0.847 1.616 0.425 0.191
O13 S1 #1 C11 #15 C1 32 18 1 1 0 -70.533 0.007 0.000 0.000 0.100
O13 S1 #1 C11 #15 H112 32 18 1 5 0 168.282 0.060 0.000 0.585 0.388
O13 S1 #1 C11 #15 H111 32 18 1 5 0 51.139 0.375 0.000 0.585 0.388
O21 C2 #11 C1 #10 C11 6 1 1 1 0 61.685 0.855 -0.688 1.757 0.477
O21 C2 #11 C1 #10 H1 6 1 1 5 0 -58.658 0.285 -0.654 1.072 0.279
O21 C2 #11 C3 #12 O31 6 1 1 6 0 -61.345 1.379 0.408 1.397 0.961
O21 C2 #11 C3 #12 C4 6 1 1 1 0 177.669 0.004 -0.688 1.757 0.477
O21 C2 #11 C3 #12 H3 6 1 1 5 0 54.527 0.200 -0.654 1.072 0.279
O31 C3 #12 C2 #11 C1 6 1 1 1 0 176.813 0.008 -0.688 1.757 0.477
O31 C3 #12 C2 #11 H2 6 1 1 5 0 55.654 0.223 -0.654 1.072 0.279
O31 C3 #12 C4 #13 N1 6 1 1 8 0 61.123 0.000 0.000 0.000 0.300
O31 C3 #12 C4 #13 C5 6 1 1 1 0 -173.326 0.036 -0.688 1.757 0.477
O31 C3 #12 C4 #13 H4 6 1 1 5 0 -54.943 0.208 -0.654 1.072 0.279
N1 C4 #13 C3 #12 C2 8 1 1 1 0 -178.546 0.001 -1.420 -0.092 1.101
N1 C4 #13 C3 #12 H3 8 1 1 5 0 -56.362 -1.431 -0.744 -1.235 0.337
N1 C4 #13 C5 #14 H5 8 1 1 5 0 -65.224 -1.540 -0.744 -1.235 0.337
C1 O1 #3 C5 #14 C4 1 6 1 1 0 -58.924 0.038 -0.681 0.755 0.755
C1 O1 #3 C5 #14 H5 1 6 1 5 0 -178.746 0.001 0.571 0.319 0.570
C1 C2 #11 O21 #7 H21 1 1 6 21 0 164.964 0.053 0.000 0.270 0.237
C1 C2 #11 C3 #12 C4 1 1 1 1 0 55.827 0.551 0.103 0.681 0.332
C1 C2 #11 C3 #12 H3 1 1 1 5 0 -67.315 -0.084 0.639 -0.630 0.264
C2 C1 #10 O1 #3 C5 1 1 6 1 0 60.780 0.069 -0.681 0.755 0.755
C2 C1 #10 C11 #15 H112 1 1 1 5 0 -41.762 0.334 0.639 -0.630 0.264
C2 C1 #10 C11 #15 H111 1 1 1 5 0 82.037 -0.176 0.639 -0.630 0.264
C2 C3 #12 O31 #8 H31 1 1 6 21 0 -163.997 0.060 0.000 0.270 0.237
C2 C3 #12 C4 #13 C5 1 1 1 1 0 -52.995 0.528 0.103 0.681 0.332
C2 C3 #12 C4 #13 H4 1 1 1 5 0 65.388 -0.063 0.639 -0.630 0.264
C3 C2 #11 O21 #7 H21 1 1 6 21 0 44.058 0.170 0.000 0.270 0.237
C3 C2 #11 C1 #10 C11 1 1 1 1 0 -177.452 0.003 0.103 0.681 0.332
C3 C2 #11 C1 #10 H1 1 1 1 5 0 62.206 -0.024 0.639 -0.630 0.264
C3 C4 #13 N1 #9 H11 1 1 8 23 0 71.058 0.028 -0.428 0.323 0.280
C3 C4 #13 N1 #9 H12 1 1 8 23 0 -177.191 0.002 -0.428 0.323 0.280
C3 C4 #13 C5 #14 H5 1 1 1 5 0 172.710 0.002 0.639 -0.630 0.264
C4 C3 #12 O31 #8 H31 1 1 6 21 0 -42.722 0.170 0.000 0.270 0.237
C4 C3 #12 C2 #11 H2 1 1 1 5 0 -65.333 -0.062 0.639 -0.630 0.264
C4 C5 #14 O51 #2 H51 1 1 6 21 0 -169.073 0.029 0.000 0.270 0.237
C5 O1 #3 C1 #10 C11 1 6 1 1 0 -178.252 0.002 -0.681 0.755 0.755
C5 O1 #3 C1 #10 H1 1 6 1 5 0 -59.230 0.667 0.571 0.319 0.570
C5 C4 #13 N1 #9 H11 1 1 8 23 0 -51.406 -0.136 -0.428 0.323 0.280
C5 C4 #13 N1 #9 H12 1 1 8 23 0 60.345 -0.076 -0.428 0.323 0.280
C5 C4 #13 C3 #12 H3 1 1 1 5 0 69.189 -0.102 0.639 -0.630 0.264
C11 S1 #1 O12 #5 H120 1 18 6 33 0 -121.619 -0.732 -0.520 -0.471 -0.267
C11 C1 #10 C2 #11 H2 1 1 1 5 0 -57.009 0.052 0.639 -0.630 0.264
H11 N1 #9 C4 #13 H4 23 8 1 5 0 -172.399 0.006 -0.152 -0.440 0.357
H12 N1 #9 C4 #13 H4 23 8 1 5 0 -60.648 -0.447 -0.152 -0.440 0.357
H112 C11 #15 C1 #10 H1 5 1 1 5 0 78.687 -1.093 0.284 -1.386 0.314
H111 C11 #15 C1 #10 H1 5 1 1 5 0 -157.514 -0.095 0.284 -1.386 0.314
H1 C1 #10 C2 #11 H2 5 1 1 5 0 -177.352 -0.001 0.284 -1.386 0.314
H4 C4 #13 C3 #12 H3 5 1 1 5 0 -172.428 -0.011 0.284 -1.386 0.314
H4 C4 #13 C5 #14 H5 5 1 1 5 0 54.875 -0.698 0.284 -1.386 0.314
H2 C2 #11 O21 #7 H21 5 1 6 21 0 -74.322 0.169 0.596 -0.276 0.346
H2 C2 #11 C3 #12 H3 5 1 1 5 0 171.525 -0.013 0.284 -1.386 0.314
H3 C3 #12 O31 #8 H31 5 1 6 21 0 77.906 0.167 0.596 -0.276 0.346
H5 C5 #14 O51 #2 H51 5 1 6 21 0 -50.019 0.351 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 4.6323
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-13.000 14.757 41.379 -26.622 -28.470 0.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O51 #2 S1 #1 4.582 -0.067 0.012 -0.079 -67.206 3.807 0.133
O1 #3 S1 #1 3.261 0.162 0.892 -0.730 -58.071 3.807 0.133
O11 #4 O1 #3 4.045 -0.053 0.016 -0.070 29.518 3.590 0.076
O13 #6 O1 #3 3.142 0.033 0.395 -0.362 37.864 3.590 0.076
O21 #7 S1 #1 4.382 -0.084 0.021 -0.106 -70.233 3.807 0.133
O21 #7 O1 #3 3.690 -0.072 0.048 -0.120 25.356 3.558 0.076
O31 #8 O21 #7 2.831 0.496 1.168 -0.672 39.966 3.558 0.076
N1 #9 O51 #2 2.916 0.865 1.665 -0.800 56.525 3.827 0.069
N1 #9 O1 #3 3.789 -0.069 0.078 -0.147 35.966 3.827 0.069
N1 #9 O31 #8 2.869 1.077 1.965 -0.888 57.435 3.827 0.069
C1 #10 O51 #2 2.858 0.920 1.738 -0.818 -16.308 3.771 0.068
C1 #10 O11 #4 3.208 0.127 0.539 -0.412 -13.914 3.795 0.069
C1 #10 O12 #5 3.947 -0.063 0.038 -0.101 -11.929 3.771 0.068
C1 #10 O13 #6 3.248 0.086 0.466 -0.380 -13.744 3.795 0.069
C1 #10 O31 #8 3.763 -0.068 0.070 -0.138 -12.436 3.771 0.068
C1 #10 N1 #9 4.266 -0.060 0.029 -0.089 -21.327 3.984 0.070
C2 #11 S1 #1 4.068 -0.131 0.098 -0.229 23.344 3.968 0.135
C2 #11 O51 #2 3.532 -0.053 0.155 -0.208 -17.649 3.771 0.068
C2 #11 N1 #9 3.815 -0.064 0.121 -0.185 -17.860 3.984 0.070
C3 #12 O51 #2 3.000 0.444 1.043 -0.599 -15.548 3.771 0.068
C3 #12 O1 #3 2.869 0.874 1.673 -0.799 -13.380 3.771 0.068
C4 #13 O21 #7 3.774 -0.068 0.067 -0.135 -11.959 3.771 0.068
C4 #13 C1 #10 2.913 1.260 2.213 -0.954 6.354 3.938 0.068
C5 #14 S1 #1 4.490 -0.093 0.027 -0.120 56.468 3.968 0.135
C5 #14 O13 #6 4.276 -0.048 0.015 -0.063 -27.941 3.795 0.069
C5 #14 O21 #7 4.198 -0.050 0.017 -0.067 -29.765 3.771 0.068
C5 #14 O31 #8 3.788 -0.068 0.064 -0.132 -24.712 3.771 0.068
C5 #14 C2 #11 2.891 1.384 2.385 -1.001 13.278 3.938 0.068
C11 #15 O51 #2 4.210 -0.050 0.016 -0.066 -5.576 3.771 0.068
C11 #15 O21 #7 2.949 0.585 1.254 -0.669 -5.941 3.771 0.068
C11 #15 C3 #12 3.861 -0.067 0.087 -0.154 1.876 3.938 0.068
C11 #15 C4 #13 4.308 -0.054 0.021 -0.075 2.164 3.938 0.068
C11 #15 C5 #14 3.711 -0.056 0.143 -0.200 3.901 3.938 0.068
H11 #16 O51 #2 2.490 -0.019 0.017 -0.036 -32.008 2.469 0.019
H11 #16 C3 #12 2.707 0.106 0.334 -0.228 9.106 3.276 0.033
H11 #16 C5 #14 2.667 0.143 0.395 -0.252 18.483 3.276 0.033
H12 #17 C3 #12 3.343 -0.032 0.025 -0.058 7.399 3.276 0.033
H12 #17 C5 #14 2.757 0.068 0.272 -0.203 17.889 3.276 0.033
H112 #18 O1 #3 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035
H112 #18 O11 #4 2.808 0.090 0.314 -0.225 0.000 3.368 0.034
H112 #18 O12 #5 2.660 0.209 0.509 -0.300 0.000 3.325 0.035
H112 #18 O13 #6 3.529 -0.032 0.019 -0.051 0.000 3.368 0.034
H112 #18 O21 #7 2.536 0.438 0.846 -0.408 0.000 3.325 0.035
H112 #18 C2 #11 2.656 0.536 0.937 -0.401 0.000 3.599 0.028
H111 #19 O1 #3 2.529 0.455 0.871 -0.416 0.000 3.325 0.035
H111 #19 O11 #4 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
H111 #19 O12 #5 2.730 0.129 0.383 -0.254 0.000 3.325 0.035
H111 #19 O13 #6 2.831 0.073 0.286 -0.213 0.000 3.368 0.034
H111 #19 O21 #7 3.605 -0.029 0.012 -0.042 0.000 3.325 0.035
H111 #19 C2 #11 2.967 0.094 0.291 -0.197 0.000 3.599 0.028
H1 #20 S1 #1 2.722 0.888 1.603 -0.716 0.000 3.643 0.054
H1 #20 O51 #2 2.525 0.464 0.883 -0.419 0.000 3.325 0.035
H1 #20 O11 #4 2.726 0.166 0.439 -0.272 0.000 3.368 0.034
H1 #20 O13 #6 3.319 -0.034 0.041 -0.076 0.000 3.368 0.034
H1 #20 O21 #7 2.688 0.174 0.455 -0.281 0.000 3.325 0.035
H1 #20 C3 #12 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H1 #20 C4 #13 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H1 #20 C5 #14 2.658 0.533 0.933 -0.399 0.000 3.599 0.028
H1 #20 H112 #18 2.639 0.001 0.094 -0.093 0.000 2.970 0.022
H1 #20 H111 #19 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022
H4 #21 O51 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H4 #21 O1 #3 2.743 0.116 0.362 -0.246 0.000 3.325 0.035
H4 #21 O31 #8 2.628 0.256 0.581 -0.325 0.000 3.325 0.035
H4 #21 C1 #10 3.326 -0.018 0.075 -0.094 0.000 3.599 0.028
H4 #21 C2 #11 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4 #21 H11 #16 2.925 -0.020 0.012 -0.031 0.000 2.792 0.021
H4 #21 H12 #17 2.369 0.035 0.158 -0.123 0.000 2.792 0.021
H2 #22 O1 #3 2.715 0.143 0.406 -0.263 0.000 3.325 0.035
H2 #22 O31 #8 2.627 0.257 0.583 -0.325 0.000 3.325 0.035
H2 #22 C4 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028
H2 #22 C5 #14 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028
H2 #22 C11 #15 2.745 0.348 0.673 -0.325 0.000 3.599 0.028
H2 #22 H112 #18 2.874 -0.021 0.033 -0.053 0.000 2.970 0.022
H2 #22 H111 #19 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022
H2 #22 H1 #20 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H2 #22 H4 #21 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H3 #23 O51 #2 2.779 0.086 0.313 -0.226 0.000 3.325 0.035
H3 #23 O1 #3 3.323 -0.035 0.036 -0.071 0.000 3.325 0.035
H3 #23 O21 #7 2.629 0.255 0.579 -0.324 0.000 3.325 0.035
H3 #23 N1 #9 2.691 0.570 0.981 -0.411 0.000 3.667 0.028
H3 #23 C1 #10 2.798 0.264 0.552 -0.287 0.000 3.599 0.028
H3 #23 C5 #14 2.850 0.198 0.453 -0.255 0.000 3.599 0.028
H3 #23 H11 #16 2.522 -0.007 0.075 -0.082 0.000 2.792 0.021
H3 #23 H1 #20 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H3 #23 H4 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H3 #23 H2 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H5 #24 N1 #9 2.845 0.270 0.557 -0.288 0.000 3.667 0.028
H5 #24 C1 #10 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028
H5 #24 C2 #11 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028
H5 #24 C3 #12 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H5 #24 H12 #17 2.636 -0.018 0.044 -0.061 0.000 2.792 0.021
H5 #24 H4 #21 2.457 0.067 0.215 -0.148 0.000 2.970 0.022
H21 #25 O31 #8 2.301 -0.014 0.046 -0.060 -38.415 2.469 0.019
H21 #25 C1 #10 3.248 -0.033 0.037 -0.070 8.458 3.276 0.033
H21 #25 C3 #12 2.411 0.654 1.134 -0.480 11.333 3.276 0.033
H21 #25 H2 #22 2.341 0.048 0.181 -0.133 0.000 2.792 0.021
H21 #25 H3 #23 2.651 -0.019 0.041 -0.059 0.000 2.792 0.021
H31 #26 N1 #9 2.313 0.010 0.093 -0.083 -55.658 2.657 0.017
H31 #26 C2 #11 3.221 -0.033 0.041 -0.074 8.529 3.276 0.033
H31 #26 C4 #13 2.413 0.647 1.125 -0.478 10.920 3.276 0.033
H31 #26 H4 #21 2.635 -0.018 0.044 -0.062 0.000 2.792 0.021
H31 #26 H3 #23 2.351 0.043 0.172 -0.129 0.000 2.792 0.021
H51 #27 O1 #3 2.521 -0.018 0.014 -0.033 -21.697 2.469 0.019
H51 #27 C1 #10 3.232 -0.033 0.039 -0.072 11.332 3.276 0.033
H51 #27 C4 #13 3.250 -0.033 0.037 -0.070 8.150 3.276 0.033
H51 #27 H1 #20 2.873 -0.020 0.015 -0.035 0.000 2.792 0.021
H51 #27 H5 #24 2.177 0.190 0.402 -0.212 0.000 2.792 0.021
H120 #28 O11 #4 2.345 -0.015 0.041 -0.056 -33.802 2.494 0.019
H120 #28 C11 #15 3.223 -0.033 0.041 -0.074 4.002 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DULTIN
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 5
SUBRING 1 has 2 PI electrons
PI PAIR ON SP2-N 5
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 C1 #2 20 C2 #3 1 C3 #4 1
N1 #5 8 C5 #6 1 C6 #7 1 C7 #8 20
C8 #9 20 C9 #10 1 O1 #11 6 O2 #12 6
H2 #13 5 H3 #14 5 H31 #15 5 H5 #16 5
H51 #17 5 H6 #18 5 H61 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H91 #23 5 H21 #24 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR C1 #2 CR4R C2 #3 CR C3 #4 CR
N1 #5 NR C5 #6 CR C6 #7 CR C7 #8 CR4R
C8 #9 CR4R C9 #10 CR O1 #11 OR O2 #12 OR
H2 #13 HC H3 #14 HC H31 #15 HC H5 #16 HC
H51 #17 HC H6 #18 HC H61 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H91 #23 HC H21 #24 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.230 C1 #2 0.258 C2 #3 0.230 C3 #4 0.270
N1 #5 -0.750 C5 #6 0.270 C6 #7 0.000 C7 #8 0.258
C8 #9 0.210 C9 #10 0.280 O1 #11 -0.516 O2 #12 -0.680
H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000
H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000
H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 79.77418
Bond Stretching 2.43356
Angle Bending 7.73114
Out-of-Plane Bending 0.00000
Stretch-Bend 0.22084
Bond Torsion
Rotatable Bonds 0.62099
Ring Bonds 10.04323
Total Torsion 10.66421
Nonbonded
vdW Repulsion 39.81168
vdW Attraction -26.15692
Net vdW 13.65476
Electrostatic 45.06965
RMS gradient = 9.18E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C2 #3 13 1 0 1.958 1.949 0.009 0.014 2.529
C1 #2 C2 #3 20 1 0 1.520 1.504 0.016 0.080 4.650
C1 #2 C8 #9 20 20 0 1.530 1.526 0.004 0.003 3.663
C1 #2 C9 #10 20 1 0 1.524 1.504 0.020 0.127 4.650
C1 #2 O1 #11 20 6 0 1.477 1.433 0.044 0.704 5.623
C2 #3 C3 #4 1 1 0 1.524 1.508 0.016 0.072 4.258
C2 #3 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #4 N1 #5 1 8 0 1.482 1.451 0.031 0.322 5.084
C3 #4 H3 #14 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #4 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
N1 #5 C5 #6 8 1 0 1.469 1.451 0.018 0.116 5.084
N1 #5 C8 #9 8 20 0 1.490 1.456 0.034 0.405 5.107
C5 #6 C6 #7 1 1 0 1.525 1.508 0.017 0.087 4.258
C5 #6 H5 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #6 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766
C6 #7 C7 #8 1 20 0 1.515 1.504 0.011 0.039 4.650
C6 #7 H6 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #7 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #8 C8 #9 20 20 0 1.530 1.526 0.004 0.004 3.663
C7 #8 O1 #11 20 6 0 1.464 1.433 0.031 0.360 5.623
C7 #8 H7 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C8 #9 H8 #21 20 5 0 1.092 1.093 -0.001 0.001 4.852
C9 #10 O2 #12 1 6 0 1.431 1.418 0.013 0.059 5.047
C9 #10 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #10 H91 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
O2 #12 H21 #24 6 21 0 0.977 0.972 0.005 0.015 7.794
TOTAL BOND STRAIN ENERGY = 2.4336
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #2 C8 1 20 20 0 104.592 113.313 -8.721 0.888 0.502
C2 C1 #2 C9 1 20 1 0 117.304 113.131 4.173 0.350 0.943
C2 C1 #2 O1 1 20 6 0 111.672 110.677 0.995 0.027 1.231
C8 C1 #2 C9 20 20 1 0 119.794 113.313 6.481 0.441 0.502
C8 C1 #2 O1 20 20 6 4 90.777 93.413 -2.636 0.222 1.433
C9 C1 #2 O1 1 20 6 0 109.660 110.677 -1.017 0.028 1.231
BR1 C2 #3 C1 13 1 20 0 112.421 106.534 5.887 0.790 1.084
BR1 C2 #3 C3 13 1 1 0 109.435 106.820 2.615 0.159 1.078
BR1 C2 #3 H2 13 1 5 0 106.074 106.049 0.025 0.000 0.613
C1 C2 #3 C3 20 1 1 0 103.561 108.659 -5.098 0.602 1.021
C1 C2 #3 H2 20 1 5 0 112.927 111.000 1.927 0.057 0.706
C3 C2 #3 H2 1 1 5 0 112.525 110.549 1.976 0.054 0.636
C2 C3 #4 N1 1 1 8 0 106.214 108.290 -2.076 0.074 0.777
C2 C3 #4 H3 1 1 5 0 108.413 110.549 -2.136 0.065 0.636
C2 C3 #4 H31 1 1 5 0 113.495 110.549 2.946 0.119 0.636
N1 C3 #4 H3 8 1 5 0 111.746 110.297 1.449 0.030 0.653
N1 C3 #4 H31 8 1 5 0 110.273 110.297 -0.024 0.000 0.653
H3 C3 #4 H31 5 1 5 0 106.771 108.836 -2.065 0.049 0.516
C3 N1 #5 C5 1 8 1 0 111.796 107.018 4.778 0.527 1.090
C3 N1 #5 C8 1 8 20 0 106.833 105.873 0.960 0.025 1.221
C5 N1 #5 C8 1 8 20 0 103.806 105.873 -2.067 0.116 1.221
N1 C5 #6 C6 8 1 1 0 106.593 108.290 -1.697 0.050 0.777
N1 C5 #6 H5 8 1 5 0 113.172 110.297 2.875 0.116 0.653
N1 C5 #6 H51 8 1 5 0 108.237 110.297 -2.060 0.062 0.653
C6 C5 #6 H5 1 1 5 0 112.520 110.549 1.971 0.053 0.636
C6 C5 #6 H51 1 1 5 0 109.400 110.549 -1.149 0.019 0.636
H5 C5 #6 H51 5 1 5 0 106.825 108.836 -2.011 0.046 0.516
C5 C6 #7 C7 1 1 20 0 104.007 108.659 -4.652 0.500 1.021
C5 C6 #7 H6 1 1 5 0 111.434 110.549 0.885 0.011 0.636
C5 C6 #7 H61 1 1 5 0 110.556 110.549 0.007 0.000 0.636
C7 C6 #7 H6 20 1 5 0 111.424 111.000 0.424 0.003 0.706
C7 C6 #7 H61 20 1 5 0 111.477 111.000 0.477 0.004 0.706
H6 C6 #7 H61 5 1 5 0 107.965 108.836 -0.871 0.009 0.516
C6 C7 #8 C8 1 20 20 0 106.633 113.313 -6.680 0.514 0.502
C6 C7 #8 O1 1 20 6 0 112.284 110.677 1.607 0.069 1.231
C6 C7 #8 H7 1 20 5 0 116.502 114.057 2.445 0.054 0.417
C8 C7 #8 O1 20 20 6 4 91.244 93.413 -2.169 0.150 1.433
C8 C7 #8 H7 20 20 5 0 116.310 113.940 2.370 0.068 0.564
O1 C7 #8 H7 6 20 5 0 111.156 111.352 -0.196 0.001 0.818
C1 C8 #9 N1 20 20 8 0 107.833 105.606 2.227 0.127 1.185
C1 C8 #9 C7 20 20 20 4 86.069 90.294 -4.225 0.463 1.149
C1 C8 #9 H8 20 20 5 0 118.891 113.940 4.951 0.293 0.564
N1 C8 #9 C7 8 20 20 0 105.839 105.606 0.233 0.001 1.185
N1 C8 #9 H8 8 20 5 0 116.589 114.011 2.578 0.104 0.728
C7 C8 #9 H8 20 20 5 0 117.176 113.940 3.236 0.127 0.564
C1 C9 #10 O2 20 1 6 0 110.354 108.202 2.152 0.129 1.293
C1 C9 #10 H9 20 1 5 0 111.074 111.000 0.074 0.000 0.706
C1 C9 #10 H91 20 1 5 0 111.978 111.000 0.978 0.015 0.706
O2 C9 #10 H9 6 1 5 0 107.364 108.577 -1.213 0.025 0.781
O2 C9 #10 H91 6 1 5 0 107.323 108.577 -1.254 0.027 0.781
H9 C9 #10 H91 5 1 5 0 108.563 108.836 -0.273 0.001 0.516
C1 O1 #11 C7 20 6 20 4 90.496 89.100 1.396 0.057 1.339
C9 O2 #12 H21 1 6 21 0 105.589 106.503 -0.914 0.015 0.793
TOTAL ANGLE STRAIN ENERGY = 7.7311
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #2 C8 1 20 20 0 104.592 -8.721 0.016 -0.062 0.179
C8 C1 #2 C2 20 20 1 0 104.592 -8.721 0.004 0.000 0.004
C2 C1 #2 C9 1 20 1 0 117.304 4.173 0.016 0.049 0.300
C9 C1 #2 C2 1 20 1 0 117.304 4.173 0.020 0.063 0.300
C2 C1 #2 O1 1 20 6 0 111.672 0.995 0.016 0.012 0.300
O1 C1 #2 C2 6 20 1 0 111.672 0.995 0.044 0.033 0.300
C8 C1 #2 C9 20 20 1 0 119.794 6.481 0.004 0.000 0.004
C9 C1 #2 C8 1 20 20 0 119.794 6.481 0.020 0.058 0.179
C8 C1 #2 O1 20 20 6 4 90.777 -2.636 0.004 -0.010 0.396
O1 C1 #2 C8 6 20 20 4 90.777 -2.636 0.044 -0.237 0.823
C9 C1 #2 O1 1 20 6 0 109.660 -1.017 0.020 -0.015 0.300
O1 C1 #2 C9 6 20 1 0 109.660 -1.017 0.044 -0.033 0.300
BR1 C2 #3 C1 13 1 20 0 112.421 5.887 0.009 0.066 0.500
C1 C2 #3 BR1 20 1 13 0 112.421 5.887 0.016 0.070 0.300
BR1 C2 #3 C3 13 1 1 0 109.435 2.615 0.009 0.030 0.500
C3 C2 #3 BR1 1 1 13 0 109.435 2.615 0.016 0.031 0.300
BR1 C2 #3 H2 13 1 5 0 106.074 0.025 0.009 0.000 0.350
H2 C2 #3 BR1 5 1 13 0 106.074 0.025 0.001 0.000 0.050
C1 C2 #3 C3 20 1 1 0 103.561 -5.098 0.016 -0.060 0.300
C3 C2 #3 C1 1 1 20 0 103.561 -5.098 0.016 -0.060 0.300
C1 C2 #3 H2 20 1 5 0 112.927 1.927 0.016 0.025 0.327
H2 C2 #3 C1 5 1 20 0 112.927 1.927 0.001 0.000 0.069
C3 C2 #3 H2 1 1 5 0 112.525 1.976 0.016 0.018 0.227
H2 C2 #3 C3 5 1 1 0 112.525 1.976 0.001 0.000 0.070
C2 C3 #4 N1 1 1 8 0 106.214 -2.076 0.016 -0.011 0.136
N1 C3 #4 C2 8 1 1 0 106.214 -2.076 0.031 -0.045 0.282
C2 C3 #4 H3 1 1 5 0 108.413 -2.136 0.016 -0.019 0.227
H3 C3 #4 C2 5 1 1 0 108.413 -2.136 0.005 -0.002 0.070
C2 C3 #4 H31 1 1 5 0 113.495 2.946 0.016 0.026 0.227
H31 C3 #4 C2 5 1 1 0 113.495 2.946 0.002 0.001 0.070
N1 C3 #4 H3 8 1 5 0 111.746 1.449 0.031 0.040 0.358
H3 C3 #4 N1 5 1 8 0 111.746 1.449 0.005 0.000 0.027
N1 C3 #4 H31 8 1 5 0 110.273 -0.024 0.031 -0.001 0.358
H31 C3 #4 N1 5 1 8 0 110.273 -0.024 0.002 0.000 0.027
H3 C3 #4 H31 5 1 5 0 106.771 -2.065 0.005 -0.003 0.115
H31 C3 #4 H3 5 1 5 0 106.771 -2.065 0.002 -0.001 0.115
C3 N1 #5 C5 1 8 1 0 111.796 4.778 0.031 0.115 0.312
C5 N1 #5 C3 1 8 1 0 111.796 4.778 0.018 0.068 0.312
C3 N1 #5 C8 1 8 20 0 106.833 0.960 0.031 0.022 0.300
C8 N1 #5 C3 20 8 1 0 106.833 0.960 0.034 0.025 0.300
C5 N1 #5 C8 1 8 20 0 103.806 -2.067 0.018 -0.028 0.300
C8 N1 #5 C5 20 8 1 0 103.806 -2.067 0.034 -0.053 0.300
N1 C5 #6 C6 8 1 1 0 106.593 -1.697 0.018 -0.022 0.282
C6 C5 #6 N1 1 1 8 0 106.593 -1.697 0.017 -0.010 0.136
N1 C5 #6 H5 8 1 5 0 113.172 2.875 0.018 0.047 0.358
H5 C5 #6 N1 5 1 8 0 113.172 2.875 0.002 0.000 0.027
N1 C5 #6 H51 8 1 5 0 108.237 -2.060 0.018 -0.034 0.358
H51 C5 #6 N1 5 1 8 0 108.237 -2.060 0.004 -0.001 0.027
C6 C5 #6 H5 1 1 5 0 112.520 1.971 0.017 0.019 0.227
H5 C5 #6 C6 5 1 1 0 112.520 1.971 0.002 0.001 0.070
C6 C5 #6 H51 1 1 5 0 109.400 -1.149 0.017 -0.011 0.227
H51 C5 #6 C6 5 1 1 0 109.400 -1.149 0.004 -0.001 0.070
H5 C5 #6 H51 5 1 5 0 106.825 -2.011 0.002 -0.001 0.115
H51 C5 #6 H5 5 1 5 0 106.825 -2.011 0.004 -0.003 0.115
C5 C6 #7 C7 1 1 20 0 104.007 -4.652 0.017 -0.060 0.300
C7 C6 #7 C5 20 1 1 0 104.007 -4.652 0.011 -0.038 0.300
C5 C6 #7 H6 1 1 5 0 111.434 0.885 0.017 0.009 0.227
H6 C6 #7 C5 5 1 1 0 111.434 0.885 0.003 0.000 0.070
C5 C6 #7 H61 1 1 5 0 110.556 0.007 0.017 0.000 0.227
H61 C6 #7 C5 5 1 1 0 110.556 0.007 0.002 0.000 0.070
C7 C6 #7 H6 20 1 5 0 111.424 0.424 0.011 0.004 0.327
H6 C6 #7 C7 5 1 20 0 111.424 0.424 0.003 0.000 0.069
C7 C6 #7 H61 20 1 5 0 111.477 0.477 0.011 0.004 0.327
H61 C6 #7 C7 5 1 20 0 111.477 0.477 0.002 0.000 0.069
H6 C6 #7 H61 5 1 5 0 107.965 -0.871 0.003 -0.001 0.115
H61 C6 #7 H6 5 1 5 0 107.965 -0.871 0.002 0.000 0.115
C6 C7 #8 C8 1 20 20 0 106.633 -6.680 0.011 -0.033 0.179
C8 C7 #8 C6 20 20 1 0 106.633 -6.680 0.004 0.000 0.004
C6 C7 #8 O1 1 20 6 0 112.284 1.607 0.011 0.013 0.300
O1 C7 #8 C6 6 20 1 0 112.284 1.607 0.031 0.037 0.300
C6 C7 #8 H7 1 20 5 0 116.502 2.445 0.011 0.020 0.290
H7 C7 #8 C6 5 20 1 0 116.502 2.445 0.001 0.001 0.098
C8 C7 #8 O1 20 20 6 4 91.244 -2.169 0.004 -0.009 0.396
O1 C7 #8 C8 6 20 20 4 91.244 -2.169 0.031 -0.138 0.823
C8 C7 #8 H7 20 20 5 0 116.310 2.370 0.004 0.002 0.079
H7 C7 #8 C8 5 20 20 0 116.310 2.370 0.001 0.001 0.101
O1 C7 #8 H7 6 20 5 0 111.156 -0.196 0.031 -0.005 0.312
H7 C7 #8 O1 5 20 6 0 111.156 -0.196 0.001 0.000 0.051
C1 C8 #9 N1 20 20 8 0 107.833 2.227 0.004 0.006 0.300
N1 C8 #9 C1 8 20 20 0 107.833 2.227 0.034 0.058 0.300
C1 C8 #9 C7 20 20 20 4 86.069 -4.225 0.004 -0.011 0.283
C7 C8 #9 C1 20 20 20 4 86.069 -4.225 0.004 -0.012 0.283
C1 C8 #9 H8 20 20 5 0 118.891 4.951 0.004 0.004 0.079
H8 C8 #9 C1 5 20 20 0 118.891 4.951 -0.001 -0.002 0.101
N1 C8 #9 C7 8 20 20 0 105.839 0.233 0.034 0.006 0.300
C7 C8 #9 N1 20 20 8 0 105.839 0.233 0.004 0.001 0.300
N1 C8 #9 H8 8 20 5 0 116.589 2.578 0.034 0.050 0.226
H8 C8 #9 N1 5 20 8 0 116.589 2.578 -0.001 -0.001 0.072
C7 C8 #9 H8 20 20 5 0 117.176 3.236 0.004 0.003 0.079
H8 C8 #9 C7 5 20 20 0 117.176 3.236 -0.001 -0.001 0.101
C1 C9 #10 O2 20 1 6 0 110.354 2.152 0.020 0.032 0.300
O2 C9 #10 C1 6 1 20 0 110.354 2.152 0.013 0.021 0.300
C1 C9 #10 H9 20 1 5 0 111.074 0.074 0.020 0.001 0.327
H9 C9 #10 C1 5 1 20 0 111.074 0.074 0.002 0.000 0.069
C1 C9 #10 H91 20 1 5 0 111.978 0.978 0.020 0.016 0.327
H91 C9 #10 C1 5 1 20 0 111.978 0.978 0.000 0.000 0.069
O2 C9 #10 H9 6 1 5 0 107.364 -1.213 0.013 -0.017 0.436
H9 C9 #10 O2 5 1 6 0 107.364 -1.213 0.002 0.000 0.013
O2 C9 #10 H91 6 1 5 0 107.323 -1.254 0.013 -0.018 0.436
H91 C9 #10 O2 5 1 6 0 107.323 -1.254 0.000 0.000 0.013
H9 C9 #10 H91 5 1 5 0 108.563 -0.273 0.002 0.000 0.115
H91 C9 #10 H9 5 1 5 0 108.563 -0.273 0.000 0.000 0.115
C1 O1 #11 C7 20 6 20 4 90.496 1.396 0.044 0.113 0.739
C7 O1 #11 C1 20 6 20 4 90.496 1.396 0.031 0.080 0.739
C9 O2 #12 H21 1 6 21 0 105.589 -0.914 0.013 -0.008 0.256
H21 O2 #12 C9 21 6 1 0 105.589 -0.914 0.005 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2208
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C5 C8 #9 1 8 1 20 -61.832 0.000 0.000
C3 N1 C8 C5 #6 1 8 20 1 58.780 0.000 0.000
C5 N1 C8 C3 #4 1 8 20 1 -57.447 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C2 #3 C1 #2 C8 13 1 20 20 0 88.295 0.159 0.000 0.000 0.350
BR1 C2 #3 C1 #2 C9 13 1 20 1 0 -47.121 0.038 0.000 0.000 0.350
BR1 C2 #3 C1 #2 O1 13 1 20 6 0 -174.897 0.006 0.000 0.000 0.350
BR1 C2 #3 C3 #4 N1 13 1 1 8 0 -86.694 0.124 0.000 0.000 0.300
BR1 C2 #3 C3 #4 H3 13 1 1 5 0 153.076 0.126 0.000 0.000 0.300
BR1 C2 #3 C3 #4 H31 13 1 1 5 0 34.630 0.114 0.000 0.000 0.300
C1 C2 #3 C3 #4 N1 20 1 1 8 5 33.383 0.559 0.200 -0.800 1.500
C1 C2 #3 C3 #4 H3 20 1 1 5 0 -86.847 0.125 0.000 0.000 0.300
C1 C2 #3 C3 #4 H31 20 1 1 5 0 154.706 0.113 0.000 0.000 0.300
C1 C8 #9 N1 #5 C3 20 20 8 1 5 4.618 0.293 0.000 0.000 0.297
C1 C8 #9 N1 #5 C5 20 20 8 1 0 122.900 0.348 0.000 0.000 0.350
C1 C8 #9 C7 #8 C6 20 20 20 1 0 -122.578 0.079 -0.063 -0.064 0.140
C1 C8 #9 C7 #8 O1 20 20 20 6 4 -8.853 0.000 0.000 0.000 0.000
C1 C8 #9 C7 #8 H7 20 20 20 5 0 105.568 0.244 -0.057 0.000 0.307
C1 C9 #10 O2 #12 H21 20 1 6 21 0 52.379 0.008 0.000 0.000 0.200
C1 O1 #11 C7 #8 C6 20 6 20 1 0 117.714 0.399 0.000 0.000 0.400
C1 O1 #11 C7 #8 C8 20 6 20 20 4 9.153 0.000 0.000 0.000 0.000
C1 O1 #11 C7 #8 H7 20 6 20 5 0 -109.779 -0.073 0.000 0.000 -0.079
C2 C1 #2 C8 #9 N1 1 20 20 8 5 16.045 0.197 0.000 0.000 0.236
C2 C1 #2 C8 #9 C7 1 20 20 20 0 121.429 0.078 -0.063 -0.064 0.140
C2 C1 #2 C8 #9 H8 1 20 20 5 0 -119.560 0.425 0.067 0.081 0.347
C2 C1 #2 C9 #10 O2 1 20 1 6 0 -167.110 0.038 0.000 0.000 0.350
C2 C1 #2 C9 #10 H9 1 20 1 5 0 -48.156 0.033 0.000 0.000 0.350
C2 C1 #2 C9 #10 H91 1 20 1 5 0 73.405 0.041 0.000 0.000 0.350
C2 C1 #2 O1 #11 C7 1 20 6 20 0 -115.207 0.394 0.000 0.000 0.400
C2 C3 #4 N1 #5 C5 1 1 8 1 0 -136.561 0.535 -0.439 0.786 0.272
C2 C3 #4 N1 #5 C8 1 1 8 20 5 -23.638 0.197 0.000 0.000 0.297
C3 C2 #3 C1 #2 C8 1 1 20 20 5 -29.725 0.178 0.000 0.000 0.350
C3 C2 #3 C1 #2 C9 1 1 20 1 0 -165.142 0.050 0.000 0.000 0.350
C3 C2 #3 C1 #2 O1 1 1 20 6 0 67.082 0.012 0.000 0.000 0.350
C3 N1 #5 C5 #6 C6 1 8 1 1 0 77.750 0.539 -0.439 0.786 0.272
C3 N1 #5 C5 #6 H5 1 8 1 5 0 -46.463 0.197 0.393 -0.385 0.562
C3 N1 #5 C5 #6 H51 1 8 1 5 0 -164.662 0.066 0.393 -0.385 0.562
C3 N1 #5 C8 #9 C7 1 8 20 20 0 -86.323 0.142 0.000 0.000 0.350
C3 N1 #5 C8 #9 H8 1 8 20 5 0 141.385 0.251 0.000 0.000 0.350
N1 C3 #4 C2 #3 H2 8 1 1 5 0 155.649 -0.124 -0.744 -1.235 0.337
N1 C5 #6 C6 #7 C7 8 1 1 20 5 27.293 0.877 0.200 -0.800 1.500
N1 C5 #6 C6 #7 H6 8 1 1 5 0 -92.863 -1.392 -0.744 -1.235 0.337
N1 C5 #6 C6 #7 H61 8 1 1 5 0 147.064 -0.231 -0.744 -1.235 0.337
N1 C8 #9 C1 #2 C9 8 20 20 1 0 150.094 0.100 0.000 0.000 0.200
N1 C8 #9 C1 #2 O1 8 20 20 6 0 -96.609 0.134 0.000 0.000 0.200
N1 C8 #9 C7 #8 C6 8 20 20 1 5 -15.146 0.201 0.000 0.000 0.236
N1 C8 #9 C7 #8 O1 8 20 20 6 0 98.579 0.143 0.000 0.000 0.200
N1 C8 #9 C7 #8 H7 8 20 20 5 0 -147.000 0.298 0.000 0.127 0.450
C5 N1 #5 C3 #4 H3 1 8 1 5 0 -18.517 0.784 0.393 -0.385 0.562
C5 N1 #5 C3 #4 H31 1 8 1 5 0 100.071 0.211 0.393 -0.385 0.562
C5 N1 #5 C8 #9 C7 1 8 20 20 5 31.959 0.133 0.000 0.000 0.297
C5 N1 #5 C8 #9 H8 1 8 20 5 0 -100.333 0.265 0.000 0.000 0.350
C5 C6 #7 C7 #8 C8 1 1 20 20 5 -6.983 0.338 0.000 0.000 0.350
C5 C6 #7 C7 #8 O1 1 1 20 6 0 -105.432 0.302 0.000 0.000 0.350
C5 C6 #7 C7 #8 H7 1 1 20 5 0 124.764 0.345 0.000 0.000 0.350
C6 C5 #6 N1 #5 C8 1 1 8 20 5 -37.049 0.095 0.000 0.000 0.297
C6 C7 #8 C8 #9 H8 1 20 20 5 0 116.818 0.427 0.067 0.081 0.347
C7 C6 #7 C5 #6 H5 20 1 1 5 0 151.906 0.135 0.000 0.000 0.300
C7 C6 #7 C5 #6 H51 20 1 1 5 0 -89.525 0.146 0.000 0.000 0.300
C7 C8 #9 C1 #2 C9 20 20 20 1 0 -104.522 0.035 -0.063 -0.064 0.140
C7 C8 #9 C1 #2 O1 20 20 20 6 4 8.775 0.000 0.000 0.000 0.000
C7 O1 #11 C1 #2 C8 20 6 20 20 4 -9.155 0.000 0.000 0.000 0.000
C7 O1 #11 C1 #2 C9 20 6 20 1 0 113.023 0.387 0.000 0.000 0.400
C8 C1 #2 C2 #3 H2 20 20 1 5 0 -151.724 0.164 0.000 0.000 0.361
C8 C1 #2 C9 #10 O2 20 20 1 6 0 64.406 0.005 0.000 0.000 0.350
C8 C1 #2 C9 #10 H9 20 20 1 5 0 -176.640 0.003 0.000 0.000 0.361
C8 C1 #2 C9 #10 H91 20 20 1 5 0 -55.079 0.006 0.000 0.000 0.361
C8 N1 #5 C3 #4 H3 20 8 1 5 0 94.406 0.009 0.000 -0.300 0.500
C8 N1 #5 C3 #4 H31 20 8 1 5 0 -147.006 0.200 0.000 -0.300 0.500
C8 N1 #5 C5 #6 H5 20 8 1 5 0 -161.261 0.080 0.000 -0.300 0.500
C8 N1 #5 C5 #6 H51 20 8 1 5 0 80.540 -0.161 0.000 -0.300 0.500
C8 C7 #8 C6 #7 H6 20 20 1 5 0 113.180 0.350 0.000 0.000 0.361
C8 C7 #8 C6 #7 H61 20 20 1 5 0 -126.129 0.352 0.000 0.000 0.361
C9 C1 #2 C2 #3 H2 1 20 1 5 0 72.860 0.038 0.000 0.000 0.350
C9 C1 #2 C8 #9 H8 1 20 20 5 0 14.488 0.370 0.067 0.081 0.347
O1 C1 #2 C2 #3 H2 6 20 1 5 0 -54.916 0.006 0.000 0.000 0.350
O1 C1 #2 C8 #9 H8 6 20 20 5 0 127.785 -0.077 0.000 0.000 -0.080
O1 C1 #2 C9 #10 O2 6 20 1 6 0 -38.371 0.101 0.000 0.000 0.350
O1 C1 #2 C9 #10 H9 6 20 1 5 0 80.582 0.092 0.000 0.000 0.350
O1 C1 #2 C9 #10 H91 6 20 1 5 0 -157.856 0.105 0.000 0.000 0.350
O1 C7 #8 C6 #7 H6 6 20 1 5 0 14.731 0.300 0.000 0.000 0.350
O1 C7 #8 C6 #7 H61 6 20 1 5 0 135.423 0.296 0.000 0.000 0.350
O1 C7 #8 C8 #9 H8 6 20 20 5 0 -129.458 -0.075 0.000 0.000 -0.080
H2 C2 #3 C3 #4 H3 5 1 1 5 0 35.419 -0.095 0.284 -1.386 0.314
H2 C2 #3 C3 #4 H31 5 1 1 5 0 -83.028 -1.105 0.284 -1.386 0.314
H5 C5 #6 C6 #7 H6 5 1 1 5 0 31.751 0.022 0.284 -1.386 0.314
H5 C5 #6 C6 #7 H61 5 1 1 5 0 -88.322 -1.095 0.284 -1.386 0.314
H51 C5 #6 C6 #7 H6 5 1 1 5 0 150.320 -0.167 0.284 -1.386 0.314
H51 C5 #6 C6 #7 H61 5 1 1 5 0 30.247 0.068 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 1 20 5 0 -115.073 0.338 0.000 0.000 0.344
H61 C6 #7 C7 #8 H7 5 1 20 5 0 5.619 0.337 0.000 0.000 0.344
H7 C7 #8 C8 #9 H8 5 20 20 5 0 -15.036 0.362 0.000 0.000 0.424
H9 C9 #10 O2 #12 H21 5 1 6 21 0 -68.809 0.184 0.596 -0.276 0.346
H91 C9 #10 O2 #12 H21 5 1 6 21 0 174.645 0.006 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 10.6642
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.345 13.655 39.812 -26.157 45.070 0.621
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #5 BR1 #1 3.440 0.607 1.789 -1.182 12.304 4.193 0.163
C5 #6 BR1 #1 4.880 -0.090 0.019 -0.109 -4.183 4.157 0.156
C5 #6 C1 #2 3.427 0.041 0.376 -0.335 4.987 3.938 0.068
C5 #6 C2 #3 3.594 -0.033 0.213 -0.246 4.245 3.938 0.068
C6 #7 C1 #2 3.206 0.293 0.809 -0.516 0.000 3.938 0.068
C6 #7 C2 #3 3.777 -0.063 0.115 -0.178 0.000 3.938 0.068
C6 #7 C3 #4 3.033 0.730 1.466 -0.736 0.000 3.938 0.068
C7 #8 BR1 #1 4.741 -0.103 0.028 -0.131 -4.111 4.157 0.156
C7 #8 C2 #3 3.178 0.344 0.889 -0.545 4.576 3.938 0.068
C7 #8 C3 #4 3.061 0.638 1.332 -0.694 5.574 3.938 0.068
C8 #9 BR1 #1 3.513 0.288 1.219 -0.931 -3.370 4.157 0.156
C9 #10 BR1 #1 3.251 1.340 2.874 -1.534 -4.859 4.157 0.156
C9 #10 C3 #4 3.813 -0.065 0.102 -0.167 4.874 3.938 0.068
C9 #10 N1 #5 3.813 -0.064 0.122 -0.186 -13.531 3.984 0.070
C9 #10 C6 #7 4.512 -0.044 0.011 -0.055 0.000 3.938 0.068
C9 #10 C7 #8 3.139 0.429 1.019 -0.591 5.640 3.938 0.068
O1 #11 BR1 #1 4.244 -0.131 0.074 -0.204 6.881 4.031 0.143
O1 #11 C3 #4 2.892 0.781 1.541 -0.759 -11.791 3.771 0.068
O1 #11 N1 #5 2.949 0.737 1.480 -0.744 32.105 3.827 0.069
O1 #11 C5 #6 3.323 0.016 0.326 -0.310 -10.284 3.771 0.068
O2 #12 BR1 #1 4.649 -0.090 0.022 -0.112 11.052 4.031 0.143
O2 #12 C2 #3 3.814 -0.067 0.059 -0.126 -10.081 3.771 0.068
O2 #12 C7 #8 3.109 0.228 0.704 -0.476 -18.437 3.771 0.068
O2 #12 C8 #9 3.124 0.204 0.666 -0.461 -11.183 3.771 0.068
O2 #12 O1 #11 2.674 1.157 2.126 -0.970 32.068 3.558 0.076
H2 #13 N1 #5 3.349 -0.014 0.086 -0.100 0.000 3.667 0.028
H2 #13 C7 #8 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H2 #13 C8 #9 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H2 #13 C9 #10 3.007 0.070 0.250 -0.181 0.000 3.599 0.028
H2 #13 O1 #11 2.741 0.118 0.366 -0.247 0.000 3.325 0.035
H3 #14 BR1 #1 3.779 -0.053 0.082 -0.135 0.000 3.900 0.055
H3 #14 C1 #2 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H3 #14 C5 #6 2.487 1.138 1.747 -0.609 0.000 3.599 0.028
H3 #14 C6 #7 2.718 0.399 0.746 -0.346 0.000 3.599 0.028
H3 #14 C7 #8 3.076 0.037 0.193 -0.156 0.000 3.599 0.028
H3 #14 C8 #9 2.946 0.109 0.315 -0.206 0.000 3.599 0.028
H3 #14 O1 #11 2.779 0.086 0.313 -0.226 0.000 3.325 0.035
H3 #14 H2 #13 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H31 #15 BR1 #1 2.861 1.129 1.942 -0.813 0.000 3.900 0.055
H31 #15 C1 #2 3.353 -0.021 0.068 -0.089 0.000 3.599 0.028
H31 #15 C5 #6 3.033 0.056 0.227 -0.171 0.000 3.599 0.028
H31 #15 C8 #9 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H31 #15 H2 #13 2.728 -0.013 0.062 -0.075 0.000 2.970 0.022
H5 #16 C3 #4 2.646 0.563 0.973 -0.411 0.000 3.599 0.028
H5 #16 C7 #8 3.339 -0.020 0.072 -0.091 0.000 3.599 0.028
H5 #16 C8 #9 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H5 #16 H3 #14 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H5 #16 H31 #15 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H51 #17 C3 #4 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H51 #17 C7 #8 2.881 0.165 0.404 -0.238 0.000 3.599 0.028
H51 #17 C8 #9 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H6 #18 C1 #2 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #18 C2 #3 3.805 -0.025 0.014 -0.039 0.000 3.599 0.028
H6 #18 C3 #4 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H6 #18 N1 #5 2.944 0.155 0.386 -0.231 0.000 3.667 0.028
H6 #18 C8 #9 3.147 0.013 0.147 -0.134 0.000 3.599 0.028
H6 #18 O1 #11 2.511 0.501 0.937 -0.435 0.000 3.325 0.035
H6 #18 H3 #14 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H6 #18 H5 #16 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H6 #18 H51 #17 3.031 -0.021 0.017 -0.038 0.000 2.970 0.022
H61 #19 N1 #5 3.299 -0.007 0.104 -0.111 0.000 3.667 0.028
H61 #19 C8 #9 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028
H61 #19 O1 #11 3.308 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #19 H5 #16 2.727 -0.012 0.063 -0.075 0.000 2.970 0.022
H61 #19 H51 #17 2.337 0.169 0.373 -0.204 0.000 2.970 0.022
H7 #20 C1 #2 2.782 0.287 0.584 -0.298 0.000 3.599 0.028
H7 #20 N1 #5 3.353 -0.014 0.085 -0.099 0.000 3.667 0.028
H7 #20 C5 #6 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028
H7 #20 C9 #10 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028
H7 #20 O2 #12 2.882 0.026 0.206 -0.179 0.000 3.325 0.035
H7 #20 H6 #18 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H7 #20 H61 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022
H8 #21 BR1 #1 3.843 -0.055 0.066 -0.121 0.000 3.900 0.055
H8 #21 C2 #3 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028
H8 #21 C3 #4 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H8 #21 C5 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H8 #21 C6 #7 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H8 #21 C9 #10 2.852 0.195 0.449 -0.254 0.000 3.599 0.028
H8 #21 O1 #11 3.023 -0.015 0.116 -0.131 0.000 3.325 0.035
H8 #21 O2 #12 3.145 -0.030 0.071 -0.101 0.000 3.325 0.035
H8 #21 H51 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022
H8 #21 H7 #20 2.527 0.033 0.156 -0.124 0.000 2.970 0.022
H9 #22 BR1 #1 3.380 0.041 0.319 -0.278 0.000 3.900 0.055
H9 #22 C2 #3 2.804 0.255 0.539 -0.283 0.000 3.599 0.028
H9 #22 C8 #9 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028
H9 #22 O1 #11 2.888 0.024 0.200 -0.177 0.000 3.325 0.035
H9 #22 H2 #13 2.815 -0.019 0.042 -0.061 0.000 2.970 0.022
H91 #23 BR1 #1 2.982 0.656 1.279 -0.623 0.000 3.900 0.055
H91 #23 C2 #3 2.998 0.075 0.259 -0.184 0.000 3.599 0.028
H91 #23 C7 #8 3.793 -0.026 0.014 -0.040 0.000 3.599 0.028
H91 #23 C8 #9 2.916 0.133 0.353 -0.220 0.000 3.599 0.028
H91 #23 O1 #11 3.388 -0.035 0.028 -0.062 0.000 3.325 0.035
H91 #23 H8 #21 2.784 -0.017 0.049 -0.066 0.000 2.970 0.022
H21 #24 C1 #2 2.496 0.416 0.801 -0.385 10.092 3.276 0.033
H21 #24 C7 #8 2.818 0.035 0.211 -0.176 11.946 3.276 0.033
H21 #24 C8 #9 3.271 -0.033 0.034 -0.067 8.384 3.276 0.033
H21 #24 O1 #11 2.188 0.001 0.084 -0.083 -30.607 2.469 0.019
H21 #24 H7 #20 2.571 -0.013 0.059 -0.072 0.000 2.792 0.021
H21 #24 H9 #22 2.313 0.064 0.208 -0.144 0.000 2.792 0.021
H21 #24 H91 #23 2.830 -0.021 0.018 -0.039 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUMHIC
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 2 PI electrons
PI PAIR ON O OR S 4
PI PAIR ON O OR S 8
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 1 C3 #3 1 O3 #4 6
C34 #5 3 S1 #6 16 C4 #7 1 O4 #8 6
C5 #9 1 O5 #10 6 C51 #11 1 C6 #12 1
O6 #13 6 C61 #14 1 H21 #15 5 H22 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H511 #20 5
H512 #21 5 H513 #22 5 H6 #23 5 H611 #24 5
H612 #25 5 H613 #26 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR C2 #2 CR C3 #3 CR O3 #4 OC=S
C34 #5 C=S S1 #6 S=C C4 #7 CR O4 #8 OC=S
C5 #9 CR O5 #10 OR C51 #11 CR C6 #12 CR
O6 #13 OR C61 #14 CR H21 #15 HC H22 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H511 #20 HC
H512 #21 HC H513 #22 HC H6 #23 HC H611 #24 HC
H612 #25 HC H613 #26 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.560 C2 #2 0.280 C3 #3 0.280 O3 #4 -0.430
C34 #5 0.680 S1 #6 -0.380 C4 #7 0.280 O4 #8 -0.430
C5 #9 0.280 O5 #10 -0.560 C51 #11 0.280 C6 #12 0.560
O6 #13 -0.560 C61 #14 0.280 H21 #15 0.000 H22 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000
H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000
H612 #25 0.000 H613 #26 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000
C34 #5 0.000 S1 #6 0.000 C4 #7 0.000 O4 #8 0.000
C5 #9 0.000 O5 #10 0.000 C51 #11 0.000 C6 #12 0.000
O6 #13 0.000 C61 #14 0.000 H21 #15 0.000 H22 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000
H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000
H612 #25 0.000 H613 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.98219
Bond Stretching 1.42251
Angle Bending 11.09181
Out-of-Plane Bending 0.00488
Stretch-Bend 0.11835
Bond Torsion
Rotatable Bonds 4.40072
Ring Bonds 11.17223
Total Torsion 15.57294
Nonbonded
vdW Repulsion 41.85037
vdW Attraction -26.84859
Net vdW 15.00178
Electrostatic -0.23009
RMS gradient = 1.63E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 1 0 1.430 1.418 0.012 0.050 5.047
O1 #1 C6 #12 6 1 0 1.429 1.418 0.011 0.045 5.047
C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #2 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #2 H22 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 O3 #4 1 6 0 1.429 1.418 0.011 0.042 5.047
C3 #3 C4 #7 1 1 0 1.510 1.508 0.002 0.002 4.258
C3 #3 H3 #17 1 5 0 1.097 1.093 0.004 0.007 4.766
O3 #4 C34 #5 6 3 0 1.355 1.355 0.000 0.000 5.801
C34 #5 S1 #6 3 16 0 1.638 1.665 -0.027 0.271 4.735
C34 #5 O4 #8 3 6 0 1.356 1.355 0.001 0.000 5.801
C4 #7 O4 #8 1 6 0 1.434 1.418 0.016 0.091 5.047
C4 #7 C5 #9 1 1 0 1.538 1.508 0.030 0.263 4.258
C4 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 O5 #10 1 6 0 1.440 1.418 0.022 0.170 5.047
C5 #9 C6 #12 1 1 0 1.541 1.508 0.033 0.317 4.258
C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766
O5 #10 C51 #11 6 1 0 1.421 1.418 0.003 0.003 5.047
C51 #11 H511 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C51 #11 H512 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C51 #11 H513 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #12 O6 #13 1 6 0 1.432 1.418 0.014 0.065 5.047
C6 #12 H6 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
O6 #13 C61 #14 6 1 0 1.422 1.418 0.004 0.006 5.047
C61 #14 H611 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #14 H612 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C61 #14 H613 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.4225
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C6 1 6 1 0 112.394 106.926 5.468 0.755 1.197
O1 C2 #2 C3 6 1 1 0 113.423 108.133 5.290 0.586 0.992
O1 C2 #2 H21 6 1 5 0 106.702 108.577 -1.875 0.061 0.781
O1 C2 #2 H22 6 1 5 0 108.754 108.577 0.177 0.001 0.781
C3 C2 #2 H21 1 1 5 0 109.989 110.549 -0.560 0.004 0.636
C3 C2 #2 H22 1 1 5 0 110.448 110.549 -0.101 0.000 0.636
H21 C2 #2 H22 5 1 5 0 107.280 108.836 -1.556 0.028 0.516
C2 C3 #3 O3 1 1 6 0 111.198 108.133 3.065 0.200 0.992
C2 C3 #3 C4 1 1 1 0 115.229 109.608 5.621 0.566 0.851
C2 C3 #3 H3 1 1 5 0 109.405 110.549 -1.144 0.018 0.636
O3 C3 #3 C4 6 1 1 0 102.519 108.133 -5.614 0.712 0.992
O3 C3 #3 H3 6 1 5 0 106.373 108.577 -2.204 0.084 0.781
C4 C3 #3 H3 1 1 5 0 111.615 110.549 1.066 0.016 0.636
C3 O3 #4 C34 1 6 3 0 105.098 108.055 -2.957 0.181 0.923
O3 C34 #5 S1 6 3 16 0 123.578 116.317 7.261 1.392 1.269
O3 C34 #5 O4 6 3 6 0 113.071 109.094 3.977 0.566 1.678
S1 C34 #5 O4 16 3 6 0 123.346 116.317 7.029 1.307 1.269
C3 C4 #7 O4 1 1 6 0 101.418 108.133 -6.715 1.027 0.992
C3 C4 #7 C5 1 1 1 0 113.504 109.608 3.896 0.275 0.851
C3 C4 #7 H4 1 1 5 0 111.703 110.549 1.154 0.018 0.636
O4 C4 #7 C5 6 1 1 0 110.151 108.133 2.018 0.087 0.992
O4 C4 #7 H4 6 1 5 0 108.782 108.577 0.205 0.001 0.781
C5 C4 #7 H4 1 1 5 0 110.823 110.549 0.274 0.001 0.636
C34 O4 #8 C4 3 6 1 0 105.724 108.055 -2.331 0.112 0.923
C4 C5 #9 O5 1 1 6 0 112.752 108.133 4.619 0.449 0.992
C4 C5 #9 C6 1 1 1 0 108.860 109.608 -0.748 0.011 0.851
C4 C5 #9 H5 1 1 5 0 110.091 110.549 -0.458 0.003 0.636
O5 C5 #9 C6 6 1 1 0 108.866 108.133 0.733 0.012 0.992
O5 C5 #9 H5 6 1 5 0 107.998 108.577 -0.579 0.006 0.781
C6 C5 #9 H5 1 1 5 0 108.167 110.549 -2.382 0.080 0.636
C5 O5 #10 C51 1 6 1 0 114.170 106.926 7.244 1.307 1.197
O5 C51 #11 H511 6 1 5 0 110.584 108.577 2.007 0.068 0.781
O5 C51 #11 H512 6 1 5 0 111.222 108.577 2.645 0.118 0.781
O5 C51 #11 H513 6 1 5 0 108.015 108.577 -0.562 0.005 0.781
H511 C51 #11 H512 5 1 5 0 110.684 108.836 1.848 0.038 0.516
H511 C51 #11 H513 5 1 5 0 107.781 108.836 -1.055 0.013 0.516
H512 C51 #11 H513 5 1 5 0 108.428 108.836 -0.408 0.002 0.516
O1 C6 #12 C5 6 1 1 0 109.230 108.133 1.097 0.026 0.992
O1 C6 #12 O6 6 1 6 0 111.132 111.368 -0.236 0.001 1.156
O1 C6 #12 H6 6 1 5 0 108.404 108.577 -0.173 0.001 0.781
C5 C6 #12 O6 1 1 6 0 110.527 108.133 2.394 0.123 0.992
C5 C6 #12 H6 1 1 5 0 108.242 110.549 -2.307 0.075 0.636
O6 C6 #12 H6 6 1 5 0 109.234 108.577 0.657 0.007 0.781
C6 O6 #13 C61 1 6 1 0 111.675 106.926 4.749 0.572 1.197
O6 C61 #14 H611 6 1 5 0 110.491 108.577 1.914 0.062 0.781
O6 C61 #14 H612 6 1 5 0 110.876 108.577 2.299 0.089 0.781
O6 C61 #14 H613 6 1 5 0 108.218 108.577 -0.359 0.002 0.781
H611 C61 #14 H612 5 1 5 0 110.213 108.836 1.377 0.021 0.516
H611 C61 #14 H613 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
H612 C61 #14 H613 5 1 5 0 108.515 108.836 -0.321 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 11.0918
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C6 1 6 1 0 112.394 5.468 0.012 0.050 0.309
C6 O1 #1 C2 1 6 1 0 112.394 5.468 0.011 0.048 0.309
O1 C2 #2 C3 6 1 1 0 113.423 5.290 0.012 0.066 0.417
C3 C2 #2 O1 1 1 6 0 113.423 5.290 0.015 0.034 0.173
O1 C2 #2 H21 6 1 5 0 106.702 -1.875 0.012 -0.024 0.436
H21 C2 #2 O1 5 1 6 0 106.702 -1.875 0.002 0.000 0.013
O1 C2 #2 H22 6 1 5 0 108.754 0.177 0.012 0.002 0.436
H22 C2 #2 O1 5 1 6 0 108.754 0.177 0.003 0.000 0.013
C3 C2 #2 H21 1 1 5 0 109.989 -0.560 0.015 -0.005 0.227
H21 C2 #2 C3 5 1 1 0 109.989 -0.560 0.002 0.000 0.070
C3 C2 #2 H22 1 1 5 0 110.448 -0.101 0.015 -0.001 0.227
H22 C2 #2 C3 5 1 1 0 110.448 -0.101 0.003 0.000 0.070
H21 C2 #2 H22 5 1 5 0 107.280 -1.556 0.002 -0.001 0.115
H22 C2 #2 H21 5 1 5 0 107.280 -1.556 0.003 -0.001 0.115
C2 C3 #3 O3 1 1 6 0 111.198 3.065 0.015 0.020 0.173
O3 C3 #3 C2 6 1 1 0 111.198 3.065 0.011 0.035 0.417
C2 C3 #3 C4 1 1 1 0 115.229 5.621 0.015 0.043 0.206
C4 C3 #3 C2 1 1 1 0 115.229 5.621 0.002 0.007 0.206
C2 C3 #3 H3 1 1 5 0 109.405 -1.144 0.015 -0.010 0.227
H3 C3 #3 C2 5 1 1 0 109.405 -1.144 0.004 -0.001 0.070
O3 C3 #3 C4 6 1 1 0 102.519 -5.614 0.011 -0.064 0.417
C4 C3 #3 O3 1 1 6 0 102.519 -5.614 0.002 -0.006 0.173
O3 C3 #3 H3 6 1 5 0 106.373 -2.204 0.011 -0.026 0.436
H3 C3 #3 O3 5 1 6 0 106.373 -2.204 0.004 0.000 0.013
C4 C3 #3 H3 1 1 5 0 111.615 1.066 0.002 0.002 0.227
H3 C3 #3 C4 5 1 1 0 111.615 1.066 0.004 0.001 0.070
C3 O3 #4 C34 1 6 3 0 105.098 -2.957 0.011 0.012 -0.153
C34 O3 #4 C3 3 6 1 0 105.098 -2.957 0.000 0.000 0.252
O3 C34 #5 S1 6 3 16 0 123.578 7.261 0.000 0.000 0.300
S1 C34 #5 O3 16 3 6 0 123.578 7.261 -0.027 -0.250 0.500
O3 C34 #5 O4 6 3 6 0 113.071 3.977 0.000 0.000 0.300
O4 C34 #5 O3 6 3 6 0 113.071 3.977 0.001 0.003 0.300
S1 C34 #5 O4 16 3 6 0 123.346 7.029 -0.027 -0.242 0.500
O4 C34 #5 S1 6 3 16 0 123.346 7.029 0.001 0.006 0.300
C3 C4 #7 O4 1 1 6 0 101.418 -6.715 0.002 -0.007 0.173
O4 C4 #7 C3 6 1 1 0 101.418 -6.715 0.016 -0.113 0.417
C3 C4 #7 C5 1 1 1 0 113.504 3.896 0.002 0.005 0.206
C5 C4 #7 C3 1 1 1 0 113.504 3.896 0.030 0.061 0.206
C3 C4 #7 H4 1 1 5 0 111.703 1.154 0.002 0.002 0.227
H4 C4 #7 C3 5 1 1 0 111.703 1.154 0.002 0.001 0.070
O4 C4 #7 C5 6 1 1 0 110.151 2.018 0.016 0.034 0.417
C5 C4 #7 O4 1 1 6 0 110.151 2.018 0.030 0.026 0.173
O4 C4 #7 H4 6 1 5 0 108.782 0.205 0.016 0.004 0.436
H4 C4 #7 O4 5 1 6 0 108.782 0.205 0.002 0.000 0.013
C5 C4 #7 H4 1 1 5 0 110.823 0.274 0.030 0.005 0.227
H4 C4 #7 C5 5 1 1 0 110.823 0.274 0.002 0.000 0.070
C34 O4 #8 C4 3 6 1 0 105.724 -2.331 0.001 -0.002 0.252
C4 O4 #8 C34 1 6 3 0 105.724 -2.331 0.016 0.014 -0.153
C4 C5 #9 O5 1 1 6 0 112.752 4.619 0.030 0.061 0.173
O5 C5 #9 C4 6 1 1 0 112.752 4.619 0.022 0.107 0.417
C4 C5 #9 C6 1 1 1 0 108.860 -0.748 0.030 -0.012 0.206
C6 C5 #9 C4 1 1 1 0 108.860 -0.748 0.033 -0.013 0.206
C4 C5 #9 H5 1 1 5 0 110.091 -0.458 0.030 -0.008 0.227
H5 C5 #9 C4 5 1 1 0 110.091 -0.458 0.005 0.000 0.070
O5 C5 #9 C6 6 1 1 0 108.866 0.733 0.022 0.017 0.417
C6 C5 #9 O5 1 1 6 0 108.866 0.733 0.033 0.011 0.173
O5 C5 #9 H5 6 1 5 0 107.998 -0.579 0.022 -0.014 0.436
H5 C5 #9 O5 5 1 6 0 107.998 -0.579 0.005 0.000 0.013
C6 C5 #9 H5 1 1 5 0 108.167 -2.382 0.033 -0.045 0.227
H5 C5 #9 C6 5 1 1 0 108.167 -2.382 0.005 -0.002 0.070
C5 O5 #10 C51 1 6 1 0 114.170 7.244 0.022 0.124 0.309
C51 O5 #10 C5 1 6 1 0 114.170 7.244 0.003 0.017 0.309
O5 C51 #11 H511 6 1 5 0 110.584 2.007 0.003 0.007 0.436
H511 C51 #11 O5 5 1 6 0 110.584 2.007 0.000 0.000 0.013
O5 C51 #11 H512 6 1 5 0 111.222 2.645 0.003 0.009 0.436
H512 C51 #11 O5 5 1 6 0 111.222 2.645 0.001 0.000 0.013
O5 C51 #11 H513 6 1 5 0 108.015 -0.562 0.003 -0.002 0.436
H513 C51 #11 O5 5 1 6 0 108.015 -0.562 0.001 0.000 0.013
H511 C51 #11 H512 5 1 5 0 110.684 1.848 0.000 0.000 0.115
H512 C51 #11 H511 5 1 5 0 110.684 1.848 0.001 0.001 0.115
H511 C51 #11 H513 5 1 5 0 107.781 -1.055 0.000 0.000 0.115
H513 C51 #11 H511 5 1 5 0 107.781 -1.055 0.001 0.000 0.115
H512 C51 #11 H513 5 1 5 0 108.428 -0.408 0.001 0.000 0.115
H513 C51 #11 H512 5 1 5 0 108.428 -0.408 0.001 0.000 0.115
O1 C6 #12 C5 6 1 1 0 109.230 1.097 0.011 0.013 0.417
C5 C6 #12 O1 1 1 6 0 109.230 1.097 0.033 0.016 0.173
O1 C6 #12 O6 6 1 6 0 111.132 -0.236 0.011 -0.002 0.320
O6 C6 #12 O1 6 1 6 0 111.132 -0.236 0.014 -0.003 0.320
O1 C6 #12 H6 6 1 5 0 108.404 -0.173 0.011 -0.002 0.436
H6 C6 #12 O1 5 1 6 0 108.404 -0.173 0.004 0.000 0.013
C5 C6 #12 O6 1 1 6 0 110.527 2.394 0.033 0.035 0.173
O6 C6 #12 C5 6 1 1 0 110.527 2.394 0.014 0.034 0.417
C5 C6 #12 H6 1 1 5 0 108.242 -2.307 0.033 -0.044 0.227
H6 C6 #12 C5 5 1 1 0 108.242 -2.307 0.004 -0.002 0.070
O6 C6 #12 H6 6 1 5 0 109.234 0.657 0.014 0.010 0.436
H6 C6 #12 O6 5 1 6 0 109.234 0.657 0.004 0.000 0.013
C6 O6 #13 C61 1 6 1 0 111.675 4.749 0.014 0.050 0.309
C61 O6 #13 C6 1 6 1 0 111.675 4.749 0.004 0.014 0.309
O6 C61 #14 H611 6 1 5 0 110.491 1.914 0.004 0.008 0.436
H611 C61 #14 O6 5 1 6 0 110.491 1.914 0.001 0.000 0.013
O6 C61 #14 H612 6 1 5 0 110.876 2.299 0.004 0.010 0.436
H612 C61 #14 O6 5 1 6 0 110.876 2.299 0.001 0.000 0.013
O6 C61 #14 H613 6 1 5 0 108.218 -0.359 0.004 -0.002 0.436
H613 C61 #14 O6 5 1 6 0 108.218 -0.359 0.000 0.000 0.013
H611 C61 #14 H612 5 1 5 0 110.213 1.377 0.001 0.000 0.115
H612 C61 #14 H611 5 1 5 0 110.213 1.377 0.001 0.000 0.115
H611 C61 #14 H613 5 1 5 0 108.450 -0.386 0.001 0.000 0.115
H613 C61 #14 H611 5 1 5 0 108.450 -0.386 0.000 0.000 0.115
H612 C61 #14 H613 5 1 5 0 108.515 -0.321 0.001 0.000 0.115
H613 C61 #14 H612 5 1 5 0 108.515 -0.321 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1183
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C34 S1 O4 #8 6 3 16 6 0.780 0.002 0.130
O3 C34 O4 S1 #6 6 3 6 16 -0.706 0.001 0.130
S1 C34 O4 O3 #4 16 3 6 6 0.778 0.002 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 O3 6 1 1 6 0 76.110 1.731 0.408 1.397 0.961
O1 C2 #2 C3 #3 C4 6 1 1 1 0 -39.978 0.237 -0.688 1.757 0.477
O1 C2 #2 C3 #3 H3 6 1 1 5 0 -166.684 0.081 -0.654 1.072 0.279
O1 C6 #12 C5 #9 C4 6 1 1 1 0 60.839 0.828 -0.688 1.757 0.477
O1 C6 #12 C5 #9 O5 6 1 1 6 0 -175.890 0.019 0.408 1.397 0.961
O1 C6 #12 C5 #9 H5 6 1 1 5 0 -58.774 0.288 -0.654 1.072 0.279
O1 C6 #12 O6 #13 C61 6 1 6 1 0 76.218 -0.405 0.229 -0.710 0.722
C2 O1 #1 C6 #12 C5 1 6 1 1 0 -66.415 0.179 -0.681 0.755 0.755
C2 O1 #1 C6 #12 O6 1 6 1 6 0 55.790 -0.298 0.229 -0.710 0.722
C2 O1 #1 C6 #12 H6 1 6 1 5 0 175.844 0.009 0.571 0.319 0.570
C2 C3 #3 O3 #4 C34 1 1 6 3 0 -152.338 0.109 -0.547 0.000 0.320
C2 C3 #3 C4 #7 O4 1 1 1 6 0 155.370 0.446 -0.688 1.757 0.477
C2 C3 #3 C4 #7 C5 1 1 1 1 0 37.266 0.447 0.103 0.681 0.332
C2 C3 #3 C4 #7 H4 1 1 1 5 0 -88.914 -0.180 0.639 -0.630 0.264
C3 C2 #2 O1 #1 C6 1 1 6 1 0 55.094 -0.015 -0.681 0.755 0.755
C3 O3 #4 C34 #5 S1 1 6 3 16 0 -168.657 0.213 0.000 5.500 0.000
C3 O3 #4 C34 #5 O4 1 6 3 6 5 12.191 0.161 0.000 3.600 0.000
C3 C4 #7 O4 #8 C34 1 1 6 3 5 -27.696 0.181 0.000 -0.200 0.400
C3 C4 #7 C5 #9 O5 1 1 1 6 0 -167.665 0.120 -0.688 1.757 0.477
C3 C4 #7 C5 #9 C6 1 1 1 1 0 -46.750 0.486 0.103 0.681 0.332
C3 C4 #7 C5 #9 H5 1 1 1 5 0 71.660 -0.124 0.639 -0.630 0.264
O3 C3 #3 C2 #2 H21 6 1 1 5 0 -43.287 -0.011 -0.654 1.072 0.279
O3 C3 #3 C2 #2 H22 6 1 1 5 0 -161.514 0.151 -0.654 1.072 0.279
O3 C3 #3 C4 #7 O4 6 1 1 6 5 34.434 0.583 0.313 -1.035 1.631
O3 C3 #3 C4 #7 C5 6 1 1 1 0 -83.671 1.515 -0.688 1.757 0.477
O3 C3 #3 C4 #7 H4 6 1 1 5 0 150.149 0.361 -0.654 1.072 0.279
O3 C34 #5 O4 #8 C4 6 3 6 1 5 10.948 0.130 0.000 3.600 0.000
C34 O3 #4 C3 #3 C4 3 6 1 1 5 -28.667 0.168 0.000 -0.200 0.400
C34 O3 #4 C3 #3 H3 3 6 1 5 0 88.625 0.152 0.572 0.000 -0.304
C34 O4 #8 C4 #7 C5 3 6 1 1 0 92.801 -0.077 -0.547 0.000 0.320
C34 O4 #8 C4 #7 H4 3 6 1 5 0 -145.547 -0.137 0.572 0.000 -0.304
S1 C34 #5 O4 #8 C4 16 3 6 1 0 -168.207 0.230 0.000 5.500 0.000
C4 C3 #3 C2 #2 H21 1 1 1 5 0 -159.376 0.012 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H22 1 1 1 5 0 82.397 -0.176 0.639 -0.630 0.264
C4 C5 #9 O5 #10 C51 1 1 6 1 0 -69.258 0.243 -0.681 0.755 0.755
C4 C5 #9 C6 #12 O6 1 1 1 6 0 -61.729 0.857 -0.688 1.757 0.477
C4 C5 #9 C6 #12 H6 1 1 1 5 0 178.681 0.000 0.639 -0.630 0.264
O4 C4 #7 C3 #3 H3 6 1 1 5 0 -79.056 0.708 -0.654 1.072 0.279
O4 C4 #7 C5 #9 O5 6 1 1 6 0 79.409 1.819 0.408 1.397 0.961
O4 C4 #7 C5 #9 C6 6 1 1 1 0 -159.675 0.313 -0.688 1.757 0.477
O4 C4 #7 C5 #9 H5 6 1 1 5 0 -41.266 -0.045 -0.654 1.072 0.279
C5 C4 #7 C3 #3 H3 1 1 1 5 0 162.840 0.009 0.639 -0.630 0.264
C5 O5 #10 C51 #11 H511 1 6 1 5 0 74.777 0.739 0.571 0.319 0.570
C5 O5 #10 C51 #11 H512 1 6 1 5 0 -48.630 0.703 0.571 0.319 0.570
C5 O5 #10 C51 #11 H513 1 6 1 5 0 -167.503 0.081 0.571 0.319 0.570
C5 C6 #12 O6 #13 C61 1 1 6 1 0 -162.332 0.204 -0.681 0.755 0.755
O5 C5 #9 C4 #7 H4 6 1 1 5 0 -41.021 -0.049 -0.654 1.072 0.279
O5 C5 #9 C6 #12 O6 6 1 1 6 0 61.542 1.383 0.408 1.397 0.961
O5 C5 #9 C6 #12 H6 6 1 1 5 0 -58.048 0.272 -0.654 1.072 0.279
C51 O5 #10 C5 #9 C6 1 6 1 1 0 169.830 0.070 -0.681 0.755 0.755
C51 O5 #10 C5 #9 H5 1 6 1 5 0 52.606 0.681 0.571 0.319 0.570
C6 O1 #1 C2 #2 H21 1 6 1 5 0 176.355 0.007 0.571 0.319 0.570
C6 O1 #1 C2 #2 H22 1 6 1 5 0 -68.216 0.692 0.571 0.319 0.570
C6 C5 #9 C4 #7 H4 1 1 1 5 0 79.895 -0.170 0.639 -0.630 0.264
C6 O6 #13 C61 #14 H611 1 6 1 5 0 63.025 0.672 0.571 0.319 0.570
C6 O6 #13 C61 #14 H612 1 6 1 5 0 -59.474 0.667 0.571 0.319 0.570
C6 O6 #13 C61 #14 H613 1 6 1 5 0 -178.377 0.001 0.571 0.319 0.570
O6 C6 #12 C5 #9 H5 6 1 1 5 0 178.658 0.001 -0.654 1.072 0.279
C61 O6 #13 C6 #12 H6 1 6 1 5 0 -43.342 0.745 0.571 0.319 0.570
H21 C2 #2 C3 #3 H3 5 1 1 5 0 73.918 -1.058 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H3 5 1 1 5 0 -44.309 -0.383 0.284 -1.386 0.314
H3 C3 #3 C4 #7 H4 5 1 1 5 0 36.660 -0.135 0.284 -1.386 0.314
H4 C4 #7 C5 #9 H5 5 1 1 5 0 -161.696 -0.063 0.284 -1.386 0.314
H5 C5 #9 C6 #12 H6 5 1 1 5 0 59.068 -0.805 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 15.5729
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.172 15.002 41.850 -26.849 -0.230 4.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #1 3.075 0.065 0.459 -0.394 19.188 3.558 0.076
C34 #5 O1 #1 3.983 -0.062 0.036 -0.098 -31.354 3.799 0.067
C34 #5 C2 #2 3.530 -0.003 0.284 -0.287 13.247 3.961 0.068
S1 #6 C2 #2 5.032 -0.075 0.019 -0.094 -6.953 4.372 0.118
S1 #6 C3 #3 3.793 0.086 0.681 -0.596 -6.895 4.372 0.118
C4 #7 O1 #1 2.885 0.808 1.578 -0.771 -13.307 3.771 0.068
C4 #7 S1 #6 3.804 0.074 0.659 -0.585 -6.876 4.372 0.118
O4 #8 O1 #1 4.021 -0.053 0.015 -0.068 19.642 3.558 0.076
O4 #8 C2 #2 3.656 -0.066 0.101 -0.166 -8.091 3.771 0.068
C5 #9 C2 #2 2.913 1.261 2.215 -0.954 6.590 3.938 0.068
C5 #9 O3 #4 3.070 0.293 0.810 -0.516 -9.611 3.771 0.068
C5 #9 C34 #5 3.067 0.676 1.387 -0.711 15.211 3.961 0.068
C5 #9 S1 #6 4.452 -0.116 0.094 -0.210 -7.849 4.372 0.118
O5 #10 O1 #1 3.672 -0.073 0.051 -0.124 20.983 3.558 0.076
O5 #10 C2 #2 4.232 -0.049 0.015 -0.064 -12.159 3.771 0.068
O5 #10 C3 #3 3.815 -0.067 0.058 -0.126 -10.104 3.771 0.068
O5 #10 C34 #5 4.067 -0.058 0.028 -0.086 -30.712 3.799 0.067
O5 #10 O4 #8 3.102 0.042 0.415 -0.373 19.026 3.558 0.076
C51 #11 C3 #3 4.478 -0.046 0.013 -0.058 5.750 3.938 0.068
C51 #11 C34 #5 4.024 -0.067 0.055 -0.122 15.520 3.961 0.068
C51 #11 S1 #6 4.885 -0.086 0.028 -0.114 -7.159 4.372 0.118
C51 #11 C4 #7 3.039 0.710 1.436 -0.726 6.320 3.938 0.068
C51 #11 O4 #8 2.992 0.465 1.075 -0.610 -13.145 3.771 0.068
C6 #12 C3 #3 2.871 1.509 2.556 -1.047 13.371 3.938 0.068
C6 #12 O3 #4 3.661 -0.066 0.099 -0.165 -21.548 3.771 0.068
C6 #12 C34 #5 4.152 -0.063 0.037 -0.100 30.092 3.961 0.068
C6 #12 O4 #8 3.745 -0.068 0.074 -0.142 -15.803 3.771 0.068
C6 #12 C51 #11 3.726 -0.058 0.136 -0.195 10.343 3.938 0.068
O6 #13 C2 #2 2.783 1.298 2.267 -0.969 -13.783 3.771 0.068
O6 #13 C3 #3 3.324 0.015 0.324 -0.309 -15.431 3.771 0.068
O6 #13 C4 #7 2.919 0.681 1.395 -0.714 -13.152 3.771 0.068
O6 #13 O5 #10 2.865 0.405 1.028 -0.623 26.794 3.558 0.076
O6 #13 C51 #11 4.239 -0.048 0.015 -0.063 -12.140 3.771 0.068
C61 #14 O1 #1 2.966 0.535 1.180 -0.645 -12.950 3.771 0.068
C61 #14 C2 #2 3.573 -0.027 0.228 -0.255 7.185 3.938 0.068
C61 #14 C3 #3 4.497 -0.045 0.012 -0.057 5.725 3.938 0.068
C61 #14 C4 #7 4.309 -0.054 0.021 -0.075 5.973 3.938 0.068
C61 #14 C5 #9 3.701 -0.055 0.148 -0.203 5.205 3.938 0.068
C61 #14 O5 #10 4.022 -0.060 0.029 -0.089 -12.786 3.771 0.068
H21 #15 O3 #4 2.582 0.338 0.702 -0.364 0.000 3.325 0.035
H21 #15 C34 #5 3.884 -0.024 0.012 -0.035 0.000 3.633 0.027
H21 #15 C4 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H21 #15 C5 #9 3.840 -0.025 0.012 -0.037 0.000 3.599 0.028
H21 #15 C6 #12 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H22 #16 O3 #4 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035
H22 #16 C4 #7 3.008 0.069 0.249 -0.180 0.000 3.599 0.028
H22 #16 C5 #9 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028
H22 #16 C6 #12 2.687 0.464 0.837 -0.372 0.000 3.599 0.028
H22 #16 O6 #13 2.501 0.529 0.975 -0.446 0.000 3.325 0.035
H22 #16 C61 #14 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H3 #17 O1 #1 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H3 #17 C34 #5 2.670 0.555 0.958 -0.403 0.000 3.633 0.027
H3 #17 S1 #6 4.121 -0.038 0.043 -0.081 0.000 4.159 0.038
H3 #17 O4 #8 2.703 0.157 0.427 -0.271 0.000 3.325 0.035
H3 #17 C5 #9 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028
H3 #17 C6 #12 3.790 -0.026 0.014 -0.040 0.000 3.599 0.028
H3 #17 H21 #15 2.580 0.015 0.122 -0.108 0.000 2.970 0.022
H3 #17 H22 #16 2.400 0.107 0.280 -0.172 0.000 2.970 0.022
H4 #18 O1 #1 3.515 -0.032 0.017 -0.049 0.000 3.325 0.035
H4 #18 C2 #2 3.075 0.037 0.193 -0.156 0.000 3.599 0.028
H4 #18 O3 #4 3.224 -0.034 0.052 -0.086 0.000 3.325 0.035
H4 #18 C34 #5 3.107 0.035 0.187 -0.152 0.000 3.633 0.027
H4 #18 O5 #10 2.633 0.248 0.569 -0.321 0.000 3.325 0.035
H4 #18 C51 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H4 #18 C6 #12 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H4 #18 O6 #13 2.796 0.074 0.292 -0.218 0.000 3.325 0.035
H4 #18 H22 #16 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022
H4 #18 H3 #17 2.407 0.102 0.271 -0.169 0.000 2.970 0.022
H5 #19 O1 #1 2.645 0.231 0.543 -0.312 0.000 3.325 0.035
H5 #19 C2 #2 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H5 #19 C3 #3 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H5 #19 O3 #4 2.897 0.020 0.193 -0.173 0.000 3.325 0.035
H5 #19 C34 #5 2.816 0.271 0.558 -0.287 0.000 3.633 0.027
H5 #19 S1 #6 3.935 -0.033 0.076 -0.109 0.000 4.159 0.038
H5 #19 O4 #8 2.568 0.366 0.743 -0.377 0.000 3.325 0.035
H5 #19 C51 #11 2.589 0.731 1.203 -0.472 0.000 3.599 0.028
H5 #19 O6 #13 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035
H5 #19 H4 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H511 #20 C34 #5 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027
H511 #20 S1 #6 4.578 -0.030 0.011 -0.040 0.000 4.159 0.038
H511 #20 C4 #7 2.843 0.205 0.464 -0.259 0.000 3.599 0.028
H511 #20 O4 #8 2.528 0.457 0.874 -0.417 0.000 3.325 0.035
H511 #20 C5 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H511 #20 H4 #18 2.831 -0.019 0.040 -0.059 0.000 2.970 0.022
H511 #20 H5 #19 3.119 -0.020 0.011 -0.031 0.000 2.970 0.022
H512 #21 C34 #5 3.741 -0.026 0.019 -0.045 0.000 3.633 0.027
H512 #21 S1 #6 4.334 -0.036 0.022 -0.058 0.000 4.159 0.038
H512 #21 C4 #7 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H512 #21 O4 #8 3.016 -0.014 0.119 -0.133 0.000 3.325 0.035
H512 #21 C5 #9 2.605 0.679 1.133 -0.454 0.000 3.599 0.028
H512 #21 H5 #19 2.310 0.202 0.422 -0.220 0.000 2.970 0.022
H513 #22 C5 #9 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028
H6 #23 C2 #2 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H6 #23 C3 #3 3.895 -0.023 0.010 -0.033 0.000 3.599 0.028
H6 #23 C4 #7 3.451 -0.026 0.048 -0.074 0.000 3.599 0.028
H6 #23 O5 #10 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H6 #23 C61 #14 2.490 1.123 1.727 -0.604 0.000 3.599 0.028
H6 #23 H5 #19 2.453 0.070 0.219 -0.150 0.000 2.970 0.022
H611 #24 O1 #1 3.461 -0.033 0.021 -0.054 0.000 3.325 0.035
H611 #24 C6 #12 2.651 0.549 0.955 -0.405 0.000 3.599 0.028
H611 #24 H6 #23 2.314 0.197 0.415 -0.218 0.000 2.970 0.022
H612 #25 O1 #1 2.674 0.191 0.482 -0.290 0.000 3.325 0.035
H612 #25 C2 #2 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H612 #25 C6 #12 2.629 0.610 1.038 -0.428 0.000 3.599 0.028
H612 #25 H22 #16 2.795 -0.018 0.046 -0.064 0.000 2.970 0.022
H612 #25 H6 #23 2.777 -0.017 0.050 -0.067 0.000 2.970 0.022
H613 #26 C6 #12 3.296 -0.015 0.084 -0.100 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUMPAC
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 20 C3 #3 20 C4 #4 20
C5 #5 1 C6 #6 1 N7 #7 8 C8 #8 1
N9 #9 45 O10 #10 32 O11 #11 32 N12 #12 8
C13 #13 1 N14 #14 45 O15 #15 32 O16 #16 32
H21 #17 5 H22 #18 5 H41 #19 5 H42 #20 5
H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5
H81 #25 5 H82 #26 5 H83 #27 5 H131 #28 5
H132 #29 5 H133 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R
C5 #5 CR C6 #6 CR N7 #7 NR C8 #8 CR
N9 #9 NO2 O10 #10 O2N O11 #11 O2N N12 #12 NR
C13 #13 CR N14 #14 NO2 O15 #15 O2N O16 #16 O2N
H21 #17 HC H22 #18 HC H41 #19 HC H42 #20 HC
H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC
H81 #25 HC H82 #26 HC H83 #27 HC H131 #28 HC
H132 #29 HC H133 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.516 C2 #2 0.258 C3 #3 0.000 C4 #4 0.258
C5 #5 0.270 C6 #6 0.270 N7 #7 -0.533 C8 #8 0.270
N9 #9 1.033 O10 #10 -0.520 O11 #11 -0.520 N12 #12 -0.533
C13 #13 0.270 N14 #14 1.033 O15 #15 -0.520 O16 #16 -0.520
H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000
H132 #29 0.000 H133 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
N9 #9 0.000 O10 #10 0.000 O11 #11 0.000 N12 #12 0.000
C13 #13 0.000 N14 #14 0.000 O15 #15 0.000 O16 #16 0.000
H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000
H132 #29 0.000 H133 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -47.19370
Bond Stretching 2.80410
Angle Bending 9.98193
Out-of-Plane Bending 0.04080
Stretch-Bend 0.47698
Bond Torsion
Rotatable Bonds 12.45329
Ring Bonds 3.56858
Total Torsion 16.02187
Nonbonded
vdW Repulsion 68.99893
vdW Attraction -38.28390
Net vdW 30.71503
Electrostatic -107.23441
RMS gradient = 3.16E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 20 0 1.451 1.433 0.018 0.131 5.623
O1 #1 C4 #4 6 20 0 1.454 1.433 0.021 0.167 5.623
C2 #2 C3 #3 20 20 0 1.555 1.526 0.029 0.215 3.663
C2 #2 H21 #17 20 5 0 1.094 1.093 0.001 0.000 4.852
C2 #2 H22 #18 20 5 0 1.094 1.093 0.001 0.001 4.852
C3 #3 C4 #4 20 20 0 1.553 1.526 0.027 0.189 3.663
C3 #3 C5 #5 20 1 0 1.539 1.504 0.035 0.378 4.650
C3 #3 C6 #6 20 1 0 1.553 1.504 0.049 0.733 4.650
C4 #4 H41 #19 20 5 0 1.092 1.093 -0.001 0.000 4.852
C4 #4 H42 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C5 #5 N7 #7 1 8 0 1.472 1.451 0.021 0.152 5.084
C5 #5 H51 #21 1 5 0 1.099 1.093 0.006 0.012 4.766
C5 #5 H52 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #6 N12 #12 1 8 0 1.482 1.451 0.031 0.324 5.084
C6 #6 H61 #23 1 5 0 1.100 1.093 0.007 0.014 4.766
C6 #6 H62 #24 1 5 0 1.100 1.093 0.007 0.015 4.766
N7 #7 C8 #8 8 1 0 1.461 1.451 0.010 0.032 5.084
N7 #7 N9 #9 8 45 0 1.381 1.358 0.023 0.159 4.267
C8 #8 H81 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #8 H82 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H83 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
N9 #9 O10 #10 45 32 0 1.234 1.233 0.001 0.001 9.420
N9 #9 O11 #11 45 32 0 1.233 1.233 0.000 0.000 9.420
N12 #12 C13 #13 8 1 0 1.468 1.451 0.017 0.100 5.084
N12 #12 N14 #14 8 45 0 1.381 1.358 0.023 0.150 4.267
C13 #13 H131 #28 1 5 0 1.097 1.093 0.004 0.005 4.766
C13 #13 H132 #29 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H133 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
N14 #14 O15 #15 45 32 0 1.232 1.233 -0.001 0.000 9.420
N14 #14 O16 #16 45 32 0 1.233 1.233 0.000 0.000 9.420
TOTAL BOND STRAIN ENERGY = 2.8041
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C4 20 6 20 4 89.868 89.100 0.768 0.017 1.339
O1 C2 #2 C3 6 20 20 4 90.670 93.413 -2.743 0.241 1.433
O1 C2 #2 H21 6 20 5 0 109.985 111.352 -1.367 0.034 0.818
O1 C2 #2 H22 6 20 5 0 111.727 111.352 0.375 0.003 0.818
C3 C2 #2 H21 20 20 5 0 118.045 113.940 4.105 0.202 0.564
C3 C2 #2 H22 20 20 5 0 116.548 113.940 2.608 0.083 0.564
H21 C2 #2 H22 5 20 5 0 108.560 109.107 -0.547 0.003 0.439
C2 C3 #3 C4 20 20 20 4 82.596 90.294 -7.698 1.573 1.149
C2 C3 #3 C5 20 20 1 0 115.755 113.313 2.442 0.064 0.502
C2 C3 #3 C6 20 20 1 0 108.750 113.313 -4.563 0.236 0.502
C4 C3 #3 C5 20 20 1 0 120.068 113.313 6.755 0.479 0.502
C4 C3 #3 C6 20 20 1 0 113.502 113.313 0.189 0.000 0.502
C5 C3 #3 C6 1 20 1 0 112.483 113.131 -0.648 0.009 0.943
O1 C4 #4 C3 6 20 20 4 90.656 93.413 -2.757 0.243 1.433
O1 C4 #4 H41 6 20 5 0 110.627 111.352 -0.725 0.009 0.818
O1 C4 #4 H42 6 20 5 0 110.563 111.352 -0.789 0.011 0.818
C3 C4 #4 H41 20 20 5 0 117.227 113.940 3.287 0.131 0.564
C3 C4 #4 H42 20 20 5 0 117.299 113.940 3.359 0.136 0.564
H41 C4 #4 H42 5 20 5 0 108.989 109.107 -0.118 0.000 0.439
C3 C5 #5 N7 20 1 8 0 113.749 109.353 4.396 0.458 1.116
C3 C5 #5 H51 20 1 5 0 108.770 111.000 -2.230 0.078 0.706
C3 C5 #5 H52 20 1 5 0 109.649 111.000 -1.351 0.029 0.706
N7 C5 #5 H51 8 1 5 0 111.956 110.297 1.659 0.039 0.653
N7 C5 #5 H52 8 1 5 0 108.878 110.297 -1.419 0.029 0.653
H51 C5 #5 H52 5 1 5 0 103.316 108.836 -5.520 0.358 0.516
C3 C6 #6 N12 20 1 8 0 115.729 109.353 6.376 0.950 1.116
C3 C6 #6 H61 20 1 5 0 110.969 111.000 -0.031 0.000 0.706
C3 C6 #6 H62 20 1 5 0 106.020 111.000 -4.980 0.397 0.706
N12 C6 #6 H61 8 1 5 0 110.178 110.297 -0.119 0.000 0.653
N12 C6 #6 H62 8 1 5 0 107.596 110.297 -2.701 0.106 0.653
H61 C6 #6 H62 5 1 5 0 105.724 108.836 -3.112 0.112 0.516
C5 N7 #7 C8 1 8 1 0 112.531 107.018 5.513 0.698 1.090
C5 N7 #7 N9 1 8 45 0 115.988 110.149 5.839 0.908 1.266
C8 N7 #7 N9 1 8 45 0 115.800 110.149 5.651 0.851 1.266
N7 C8 #8 H81 8 1 5 0 111.787 110.297 1.490 0.031 0.653
N7 C8 #8 H82 8 1 5 0 110.952 110.297 0.655 0.006 0.653
N7 C8 #8 H83 8 1 5 0 111.542 110.297 1.245 0.022 0.653
H81 C8 #8 H82 5 1 5 0 107.861 108.836 -0.975 0.011 0.516
H81 C8 #8 H83 5 1 5 0 108.731 108.836 -0.105 0.000 0.516
H82 C8 #8 H83 5 1 5 0 105.713 108.836 -3.123 0.113 0.516
N7 N9 #9 O10 8 45 32 0 116.175 115.695 0.480 0.008 1.515
N7 N9 #9 O11 8 45 32 0 117.194 115.695 1.499 0.074 1.515
O10 N9 #9 O11 32 45 32 0 126.602 128.036 -1.434 0.067 1.467
C6 N12 #12 C13 1 8 1 0 109.436 107.018 2.418 0.137 1.090
C6 N12 #12 N14 1 8 45 0 113.546 110.149 3.397 0.313 1.266
C13 N12 #12 N14 1 8 45 0 113.590 110.149 3.441 0.321 1.266
N12 C13 #13 H131 8 1 5 0 112.646 110.297 2.349 0.078 0.653
N12 C13 #13 H132 8 1 5 0 110.359 110.297 0.062 0.000 0.653
N12 C13 #13 H133 8 1 5 0 111.039 110.297 0.742 0.008 0.653
H131 C13 #13 H132 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
H131 C13 #13 H133 5 1 5 0 108.723 108.836 -0.113 0.000 0.516
H132 C13 #13 H133 5 1 5 0 105.808 108.836 -3.028 0.106 0.516
N12 N14 #14 O15 8 45 32 0 117.835 115.695 2.140 0.150 1.515
N12 N14 #14 O16 8 45 32 0 114.966 115.695 -0.729 0.018 1.515
O15 N14 #14 O16 32 45 32 0 127.187 128.036 -0.849 0.023 1.467
TOTAL ANGLE STRAIN ENERGY = 9.9819
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C4 20 6 20 4 89.868 0.768 0.018 0.026 0.739
C4 O1 #1 C2 20 6 20 4 89.868 0.768 0.021 0.030 0.739
O1 C2 #2 C3 6 20 20 4 90.670 -2.743 0.018 -0.104 0.823
C3 C2 #2 O1 20 20 6 4 90.670 -2.743 0.029 -0.080 0.396
O1 C2 #2 H21 6 20 5 0 109.985 -1.367 0.018 -0.020 0.312
H21 C2 #2 O1 5 20 6 0 109.985 -1.367 0.001 0.000 0.051
O1 C2 #2 H22 6 20 5 0 111.727 0.375 0.018 0.005 0.312
H22 C2 #2 O1 5 20 6 0 111.727 0.375 0.001 0.000 0.051
C3 C2 #2 H21 20 20 5 0 118.045 4.105 0.029 0.024 0.079
H21 C2 #2 C3 5 20 20 0 118.045 4.105 0.001 0.001 0.101
C3 C2 #2 H22 20 20 5 0 116.548 2.608 0.029 0.015 0.079
H22 C2 #2 C3 5 20 20 0 116.548 2.608 0.001 0.001 0.101
H21 C2 #2 H22 5 20 5 0 108.560 -0.547 0.001 0.000 0.182
H22 C2 #2 H21 5 20 5 0 108.560 -0.547 0.001 0.000 0.182
C2 C3 #3 C4 20 20 20 4 82.596 -7.698 0.029 -0.161 0.283
C4 C3 #3 C2 20 20 20 4 82.596 -7.698 0.027 -0.150 0.283
C2 C3 #3 C5 20 20 1 0 115.755 2.442 0.029 0.001 0.004
C5 C3 #3 C2 1 20 20 0 115.755 2.442 0.035 0.038 0.179
C2 C3 #3 C6 20 20 1 0 108.750 -4.563 0.029 -0.001 0.004
C6 C3 #3 C2 1 20 20 0 108.750 -4.563 0.049 -0.101 0.179
C4 C3 #3 C5 20 20 1 0 120.068 6.755 0.027 0.002 0.004
C5 C3 #3 C4 1 20 20 0 120.068 6.755 0.035 0.106 0.179
C4 C3 #3 C6 20 20 1 0 113.502 0.189 0.027 0.000 0.004
C6 C3 #3 C4 1 20 20 0 113.502 0.189 0.049 0.004 0.179
C5 C3 #3 C6 1 20 1 0 112.483 -0.648 0.035 -0.017 0.300
C6 C3 #3 C5 1 20 1 0 112.483 -0.648 0.049 -0.024 0.300
O1 C4 #4 C3 6 20 20 4 90.656 -2.757 0.021 -0.118 0.823
C3 C4 #4 O1 20 20 6 4 90.656 -2.757 0.027 -0.075 0.396
O1 C4 #4 H41 6 20 5 0 110.627 -0.725 0.021 -0.012 0.312
H41 C4 #4 O1 5 20 6 0 110.627 -0.725 -0.001 0.000 0.051
O1 C4 #4 H42 6 20 5 0 110.563 -0.789 0.021 -0.013 0.312
H42 C4 #4 O1 5 20 6 0 110.563 -0.789 0.001 0.000 0.051
C3 C4 #4 H41 20 20 5 0 117.227 3.287 0.027 0.018 0.079
H41 C4 #4 C3 5 20 20 0 117.227 3.287 -0.001 -0.001 0.101
C3 C4 #4 H42 20 20 5 0 117.299 3.359 0.027 0.018 0.079
H42 C4 #4 C3 5 20 20 0 117.299 3.359 0.001 0.001 0.101
H41 C4 #4 H42 5 20 5 0 108.989 -0.118 -0.001 0.000 0.182
H42 C4 #4 H41 5 20 5 0 108.989 -0.118 0.001 0.000 0.182
C3 C5 #5 N7 20 1 8 0 113.749 4.396 0.035 0.115 0.300
N7 C5 #5 C3 8 1 20 0 113.749 4.396 0.021 0.069 0.300
C3 C5 #5 H51 20 1 5 0 108.770 -2.230 0.035 -0.064 0.327
H51 C5 #5 C3 5 1 20 0 108.770 -2.230 0.006 -0.002 0.069
C3 C5 #5 H52 20 1 5 0 109.649 -1.351 0.035 -0.039 0.327
H52 C5 #5 C3 5 1 20 0 109.649 -1.351 0.004 -0.001 0.069
N7 C5 #5 H51 8 1 5 0 111.956 1.659 0.021 0.031 0.358
H51 C5 #5 N7 5 1 8 0 111.956 1.659 0.006 0.001 0.027
N7 C5 #5 H52 8 1 5 0 108.878 -1.419 0.021 -0.027 0.358
H52 C5 #5 N7 5 1 8 0 108.878 -1.419 0.004 0.000 0.027
H51 C5 #5 H52 5 1 5 0 103.316 -5.520 0.006 -0.009 0.115
H52 C5 #5 H51 5 1 5 0 103.316 -5.520 0.004 -0.006 0.115
C3 C6 #6 N12 20 1 8 0 115.729 6.376 0.049 0.236 0.300
N12 C6 #6 C3 8 1 20 0 115.729 6.376 0.031 0.147 0.300
C3 C6 #6 H61 20 1 5 0 110.969 -0.031 0.049 -0.001 0.327
H61 C6 #6 C3 5 1 20 0 110.969 -0.031 0.007 0.000 0.069
C3 C6 #6 H62 20 1 5 0 106.020 -4.980 0.049 -0.201 0.327
H62 C6 #6 C3 5 1 20 0 106.020 -4.980 0.007 -0.006 0.069
N12 C6 #6 H61 8 1 5 0 110.178 -0.119 0.031 -0.003 0.358
H61 C6 #6 N12 5 1 8 0 110.178 -0.119 0.007 0.000 0.027
N12 C6 #6 H62 8 1 5 0 107.596 -2.701 0.031 -0.075 0.358
H62 C6 #6 N12 5 1 8 0 107.596 -2.701 0.007 -0.001 0.027
H61 C6 #6 H62 5 1 5 0 105.724 -3.112 0.007 -0.006 0.115
H62 C6 #6 H61 5 1 5 0 105.724 -3.112 0.007 -0.006 0.115
C5 N7 #7 C8 1 8 1 0 112.531 5.513 0.021 0.090 0.312
C8 N7 #7 C5 1 8 1 0 112.531 5.513 0.010 0.041 0.312
C5 N7 #7 N9 1 8 45 0 115.988 5.839 0.021 0.091 0.300
N9 N7 #7 C5 45 8 1 0 115.988 5.839 0.023 0.103 0.300
C8 N7 #7 N9 1 8 45 0 115.800 5.651 0.010 0.040 0.300
N9 N7 #7 C8 45 8 1 0 115.800 5.651 0.023 0.099 0.300
N7 C8 #8 H81 8 1 5 0 111.787 1.490 0.010 0.013 0.358
H81 C8 #8 N7 5 1 8 0 111.787 1.490 0.003 0.000 0.027
N7 C8 #8 H82 8 1 5 0 110.952 0.655 0.010 0.006 0.358
H82 C8 #8 N7 5 1 8 0 110.952 0.655 0.003 0.000 0.027
N7 C8 #8 H83 8 1 5 0 111.542 1.245 0.010 0.011 0.358
H83 C8 #8 N7 5 1 8 0 111.542 1.245 0.003 0.000 0.027
H81 C8 #8 H82 5 1 5 0 107.861 -0.975 0.003 -0.001 0.115
H82 C8 #8 H81 5 1 5 0 107.861 -0.975 0.003 -0.001 0.115
H81 C8 #8 H83 5 1 5 0 108.731 -0.105 0.003 0.000 0.115
H83 C8 #8 H81 5 1 5 0 108.731 -0.105 0.003 0.000 0.115
H82 C8 #8 H83 5 1 5 0 105.713 -3.123 0.003 -0.003 0.115
H83 C8 #8 H82 5 1 5 0 105.713 -3.123 0.003 -0.003 0.115
N7 N9 #9 O10 8 45 32 0 116.175 0.480 0.023 0.008 0.300
O10 N9 #9 N7 32 45 8 0 116.175 0.480 0.001 0.000 0.300
N7 N9 #9 O11 8 45 32 0 117.194 1.499 0.023 0.026 0.300
O11 N9 #9 N7 32 45 8 0 117.194 1.499 0.000 0.000 0.300
O10 N9 #9 O11 32 45 32 0 126.602 -1.434 0.001 -0.001 0.300
O11 N9 #9 O10 32 45 32 0 126.602 -1.434 0.000 0.000 0.300
C6 N12 #12 C13 1 8 1 0 109.436 2.418 0.031 0.058 0.312
C13 N12 #12 C6 1 8 1 0 109.436 2.418 0.017 0.032 0.312
C6 N12 #12 N14 1 8 45 0 113.546 3.397 0.031 0.079 0.300
N14 N12 #12 C6 45 8 1 0 113.546 3.397 0.023 0.058 0.300
C13 N12 #12 N14 1 8 45 0 113.590 3.441 0.017 0.044 0.300
N14 N12 #12 C13 45 8 1 0 113.590 3.441 0.023 0.059 0.300
N12 C13 #13 H131 8 1 5 0 112.646 2.349 0.017 0.035 0.358
H131 C13 #13 N12 5 1 8 0 112.646 2.349 0.004 0.001 0.027
N12 C13 #13 H132 8 1 5 0 110.359 0.062 0.017 0.001 0.358
H132 C13 #13 N12 5 1 8 0 110.359 0.062 0.003 0.000 0.027
N12 C13 #13 H133 8 1 5 0 111.039 0.742 0.017 0.011 0.358
H133 C13 #13 N12 5 1 8 0 111.039 0.742 0.004 0.000 0.027
H131 C13 #13 H132 5 1 5 0 107.987 -0.849 0.004 -0.001 0.115
H132 C13 #13 H131 5 1 5 0 107.987 -0.849 0.003 -0.001 0.115
H131 C13 #13 H133 5 1 5 0 108.723 -0.113 0.004 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.723 -0.113 0.004 0.000 0.115
H132 C13 #13 H133 5 1 5 0 105.808 -3.028 0.003 -0.003 0.115
H133 C13 #13 H132 5 1 5 0 105.808 -3.028 0.004 -0.003 0.115
N12 N14 #14 O15 8 45 32 0 117.835 2.140 0.023 0.036 0.300
O15 N14 #14 N12 32 45 8 0 117.835 2.140 -0.001 -0.001 0.300
N12 N14 #14 O16 8 45 32 0 114.966 -0.729 0.023 -0.012 0.300
O16 N14 #14 N12 32 45 8 0 114.966 -0.729 0.000 0.000 0.300
O15 N14 #14 O16 32 45 32 0 127.187 -0.849 -0.001 0.001 0.300
O16 N14 #14 O15 32 45 32 0 127.187 -0.849 0.000 0.000 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4770
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 N7 C8 N9 #9 1 8 1 45 38.152 0.000 0.000
C5 N7 N9 C8 #8 1 8 45 1 -39.404 0.000 0.000
C8 N7 N9 C5 #5 1 8 45 1 39.329 0.000 0.000
N7 N9 O10 O11 #11 8 45 32 32 1.632 0.009 0.150
N7 N9 O11 O10 #10 8 45 32 32 -1.647 0.009 0.150
O10 N9 O11 N7 #7 32 45 32 8 1.825 0.011 0.150
C6 N12 C13 N14 #14 1 8 1 45 -46.192 0.000 0.000
C6 N12 N14 C13 #13 1 8 45 1 47.932 0.000 0.000
C13 N12 N14 C6 #6 1 8 45 1 -47.953 0.000 0.000
N12 N14 O15 O16 #16 8 45 32 32 1.078 0.004 0.150
N12 N14 O16 O15 #15 8 45 32 32 -1.052 0.004 0.150
O15 N14 O16 N12 #12 32 45 32 8 1.197 0.005 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0408
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 C4 6 20 20 20 4 18.148 0.000 0.000 0.000 0.000
O1 C2 #2 C3 #3 C5 6 20 20 1 0 138.034 0.159 0.000 0.000 0.200
O1 C2 #2 C3 #3 C6 6 20 20 1 0 -94.221 0.122 0.000 0.000 0.200
O1 C4 #4 C3 #3 C2 6 20 20 20 4 -18.116 0.000 0.000 0.000 0.000
O1 C4 #4 C3 #3 C5 6 20 20 1 0 -133.652 0.176 0.000 0.000 0.200
O1 C4 #4 C3 #3 C6 6 20 20 1 0 89.159 0.096 0.000 0.000 0.200
C2 O1 #1 C4 #4 C3 20 6 20 20 4 19.298 0.000 0.000 0.000 0.000
C2 O1 #1 C4 #4 H41 20 6 20 5 0 138.849 -0.061 0.000 0.000 -0.079
C2 O1 #1 C4 #4 H42 20 6 20 5 0 -100.318 -0.060 0.000 0.000 -0.079
C2 C3 #3 C4 #4 H41 20 20 20 5 0 -131.825 0.269 -0.057 0.000 0.307
C2 C3 #3 C4 #4 H42 20 20 20 5 0 95.537 0.172 -0.057 0.000 0.307
C2 C3 #3 C5 #5 N7 20 20 1 8 0 -49.875 0.024 0.000 0.000 0.350
C2 C3 #3 C5 #5 H51 20 20 1 5 0 75.643 0.057 0.000 0.000 0.361
C2 C3 #3 C5 #5 H52 20 20 1 5 0 -172.046 0.015 0.000 0.000 0.361
C2 C3 #3 C6 #6 N12 20 20 1 8 0 -175.719 0.004 0.000 0.000 0.350
C2 C3 #3 C6 #6 H61 20 20 1 5 0 57.787 0.001 0.000 0.000 0.361
C2 C3 #3 C6 #6 H62 20 20 1 5 0 -56.543 0.003 0.000 0.000 0.361
C3 C2 #2 O1 #1 C4 20 20 6 20 4 -19.273 0.000 0.000 0.000 0.000
C3 C5 #5 N7 #7 C8 20 1 8 1 0 -108.662 0.188 0.000 -0.300 0.500
C3 C5 #5 N7 #7 N9 20 1 8 45 0 114.751 0.243 0.000 -0.300 0.500
C3 C6 #6 N12 #12 C13 20 1 8 1 0 159.225 0.096 0.000 -0.300 0.500
C3 C6 #6 N12 #12 N14 20 1 8 45 0 -72.701 -0.220 0.000 -0.300 0.500
C4 O1 #1 C2 #2 H21 20 6 20 5 0 101.030 -0.061 0.000 0.000 -0.079
C4 O1 #1 C2 #2 H22 20 6 20 5 0 -138.338 -0.062 0.000 0.000 -0.079
C4 C3 #3 C2 #2 H21 20 20 20 5 0 -95.025 0.167 -0.057 0.000 0.307
C4 C3 #3 C2 #2 H22 20 20 20 5 0 132.962 0.264 -0.057 0.000 0.307
C4 C3 #3 C5 #5 N7 20 20 1 8 0 46.670 0.041 0.000 0.000 0.350
C4 C3 #3 C5 #5 H51 20 20 1 5 0 172.188 0.015 0.000 0.000 0.361
C4 C3 #3 C5 #5 H52 20 20 1 5 0 -75.501 0.056 0.000 0.000 0.361
C4 C3 #3 C6 #6 N12 20 20 1 8 0 94.325 0.214 0.000 0.000 0.350
C4 C3 #3 C6 #6 H61 20 20 1 5 0 -32.169 0.160 0.000 0.000 0.361
C4 C3 #3 C6 #6 H62 20 20 1 5 0 -146.498 0.213 0.000 0.000 0.361
C5 C3 #3 C2 #2 H21 1 20 20 5 0 24.861 0.298 0.067 0.081 0.347
C5 C3 #3 C2 #2 H22 1 20 20 5 0 -107.152 0.407 0.067 0.081 0.347
C5 C3 #3 C4 #4 H41 1 20 20 5 0 112.639 0.424 0.067 0.081 0.347
C5 C3 #3 C4 #4 H42 1 20 20 5 0 -19.999 0.335 0.067 0.081 0.347
C5 C3 #3 C6 #6 N12 1 20 1 8 0 -46.142 0.044 0.000 0.000 0.350
C5 C3 #3 C6 #6 H61 1 20 1 5 0 -172.636 0.013 0.000 0.000 0.350
C5 C3 #3 C6 #6 H62 1 20 1 5 0 73.034 0.039 0.000 0.000 0.350
C5 N7 #7 C8 #8 H81 1 8 1 5 0 -72.234 -0.037 0.393 -0.385 0.562
C5 N7 #7 C8 #8 H82 1 8 1 5 0 48.212 0.165 0.393 -0.385 0.562
C5 N7 #7 C8 #8 H83 1 8 1 5 0 165.788 0.057 0.393 -0.385 0.562
C5 N7 #7 N9 #9 O10 1 8 45 32 0 -34.217 1.138 0.000 3.600 0.000
C5 N7 #7 N9 #9 O11 1 8 45 32 0 147.618 1.033 0.000 3.600 0.000
C6 C3 #3 C2 #2 H21 1 20 20 5 0 152.607 0.171 0.067 0.081 0.347
C6 C3 #3 C2 #2 H22 1 20 20 5 0 20.593 0.330 0.067 0.081 0.347
C6 C3 #3 C4 #4 H41 1 20 20 5 0 -24.550 0.300 0.067 0.081 0.347
C6 C3 #3 C4 #4 H42 1 20 20 5 0 -157.188 0.125 0.067 0.081 0.347
C6 C3 #3 C5 #5 N7 1 20 1 8 0 -175.744 0.004 0.000 0.000 0.350
C6 C3 #3 C5 #5 H51 1 20 1 5 0 -50.226 0.022 0.000 0.000 0.350
C6 C3 #3 C5 #5 H52 1 20 1 5 0 62.086 0.001 0.000 0.000 0.350
C6 N12 #12 C13 #13 H131 1 8 1 5 0 60.118 0.005 0.393 -0.385 0.562
C6 N12 #12 C13 #13 H132 1 8 1 5 0 -60.660 0.000 0.393 -0.385 0.562
C6 N12 #12 C13 #13 H133 1 8 1 5 0 -177.665 0.002 0.393 -0.385 0.562
C6 N12 #12 N14 #14 O15 1 8 45 32 0 -107.784 3.264 0.000 3.600 0.000
C6 N12 #12 N14 #14 O16 1 8 45 32 0 73.406 3.306 0.000 3.600 0.000
C8 N7 #7 C5 #5 H51 1 8 1 5 0 127.531 0.375 0.393 -0.385 0.562
C8 N7 #7 C5 #5 H52 1 8 1 5 0 13.934 0.855 0.393 -0.385 0.562
C8 N7 #7 N9 #9 O10 1 8 45 32 0 -169.383 0.122 0.000 3.600 0.000
C8 N7 #7 N9 #9 O11 1 8 45 32 0 12.453 0.167 0.000 3.600 0.000
N9 N7 #7 C5 #5 H51 45 8 1 5 0 -9.057 0.465 0.000 -0.300 0.500
N9 N7 #7 C5 #5 H52 45 8 1 5 0 -122.654 0.285 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H81 45 8 1 5 0 64.440 -0.237 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H82 45 8 1 5 0 -175.114 0.006 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H83 45 8 1 5 0 -57.538 -0.211 0.000 -0.300 0.500
C13 N12 #12 C6 #6 H61 1 8 1 5 0 -73.883 -0.033 0.393 -0.385 0.562
C13 N12 #12 C6 #6 H62 1 8 1 5 0 40.916 0.309 0.393 -0.385 0.562
C13 N12 #12 N14 #14 O15 1 8 45 32 0 18.116 0.348 0.000 3.600 0.000
C13 N12 #12 N14 #14 O16 1 8 45 32 0 -160.694 0.393 0.000 3.600 0.000
N14 N12 #12 C6 #6 H61 45 8 1 5 0 54.192 -0.186 0.000 -0.300 0.500
N14 N12 #12 C6 #6 H62 45 8 1 5 0 168.991 0.029 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H131 45 8 1 5 0 -67.932 -0.236 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H132 45 8 1 5 0 171.290 0.019 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H133 45 8 1 5 0 54.285 -0.187 0.000 -0.300 0.500
TOTAL TORSION STRAIN ENERGY = 16.0219
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-64.066 30.715 68.999 -38.284 -107.234 12.453
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 O1 #1 3.470 -0.041 0.193 -0.234 -9.854 3.771 0.068
C6 #6 O1 #1 2.979 0.498 1.125 -0.627 -11.451 3.771 0.068
N7 #7 O1 #1 3.788 -0.069 0.078 -0.147 23.787 3.827 0.069
N7 #7 C2 #2 3.037 0.871 1.681 -0.810 -11.088 3.984 0.070
N7 #7 C4 #4 3.099 0.652 1.364 -0.712 -10.872 3.984 0.070
N7 #7 C6 #6 3.893 -0.069 0.094 -0.162 -9.089 3.984 0.070
C8 #8 C2 #2 4.229 -0.058 0.027 -0.085 5.404 3.938 0.068
C8 #8 C3 #3 3.471 0.015 0.324 -0.308 0.000 3.938 0.068
C8 #8 C4 #4 3.624 -0.041 0.192 -0.233 6.293 3.938 0.068
N9 #9 C2 #2 3.615 -0.028 0.236 -0.263 24.141 3.984 0.070
N9 #9 C3 #3 3.502 0.021 0.345 -0.324 0.000 3.984 0.070
N9 #9 C4 #4 4.266 -0.060 0.029 -0.089 20.498 3.984 0.070
O10 #10 C2 #2 3.329 0.025 0.349 -0.324 -13.180 3.795 0.069
O10 #10 C3 #3 3.507 -0.045 0.186 -0.231 0.000 3.795 0.069
O10 #10 C5 #5 2.676 2.251 3.569 -1.318 -12.826 3.795 0.069
O10 #10 C8 #8 3.518 -0.048 0.179 -0.226 -9.799 3.795 0.069
O11 #11 C5 #5 3.480 -0.038 0.205 -0.243 -9.907 3.795 0.069
O11 #11 C8 #8 2.603 3.030 4.604 -1.573 -13.182 3.795 0.069
N12 #12 O1 #1 4.244 -0.052 0.018 -0.070 21.262 3.827 0.069
N12 #12 C2 #2 3.891 -0.069 0.094 -0.163 -8.686 3.984 0.070
N12 #12 C4 #4 3.468 0.042 0.387 -0.344 -9.731 3.984 0.070
N12 #12 C5 #5 2.988 1.088 1.987 -0.899 -11.797 3.984 0.070
N12 #12 N7 #7 4.416 -0.057 0.022 -0.079 21.126 4.028 0.072
C13 #13 C3 #3 3.806 -0.065 0.104 -0.169 0.000 3.938 0.068
C13 #13 C5 #5 4.203 -0.059 0.029 -0.088 5.692 3.938 0.068
N14 #14 C2 #2 4.525 -0.047 0.013 -0.060 19.336 3.984 0.070
N14 #14 C3 #3 3.136 0.542 1.201 -0.659 0.000 3.984 0.070
N14 #14 C4 #4 3.441 0.062 0.424 -0.362 25.339 3.984 0.070
N14 #14 C5 #5 3.636 -0.034 0.219 -0.253 25.128 3.984 0.070
O15 #15 C3 #3 4.206 -0.052 0.018 -0.070 0.000 3.795 0.069
O15 #15 C4 #4 4.363 -0.044 0.011 -0.055 -10.091 3.795 0.069
O15 #15 C6 #6 3.229 0.104 0.499 -0.395 -10.663 3.795 0.069
O15 #15 C13 #13 2.584 3.256 4.901 -1.645 -13.273 3.795 0.069
O16 #16 C3 #3 3.011 0.473 1.093 -0.620 0.000 3.795 0.069
O16 #16 C4 #4 3.007 0.481 1.106 -0.625 -14.567 3.795 0.069
O16 #16 C5 #5 3.283 0.056 0.411 -0.354 -13.987 3.795 0.069
O16 #16 C6 #6 2.905 0.813 1.592 -0.780 -11.832 3.795 0.069
O16 #16 N7 #7 4.260 -0.053 0.019 -0.072 21.352 3.850 0.070
O16 #16 C8 #8 4.199 -0.053 0.018 -0.071 -10.973 3.795 0.069
O16 #16 C13 #13 3.476 -0.038 0.207 -0.244 -9.916 3.795 0.069
H21 #17 C4 #4 2.657 0.535 0.935 -0.400 0.000 3.599 0.028
H21 #17 C5 #5 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H21 #17 C6 #6 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028
H21 #17 N7 #7 2.704 0.537 0.935 -0.398 0.000 3.667 0.028
H21 #17 N9 #9 2.980 0.124 0.337 -0.213 0.000 3.667 0.028
H21 #17 O10 #10 2.707 0.189 0.474 -0.285 0.000 3.368 0.034
H22 #18 C4 #4 2.965 0.096 0.294 -0.198 0.000 3.599 0.028
H22 #18 C5 #5 3.323 -0.018 0.076 -0.095 0.000 3.599 0.028
H22 #18 C6 #6 2.626 0.618 1.049 -0.431 0.000 3.599 0.028
H22 #18 N7 #7 3.917 -0.024 0.012 -0.036 0.000 3.667 0.028
H22 #18 O10 #10 3.696 -0.027 0.010 -0.037 0.000 3.368 0.034
H41 #19 C2 #2 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H41 #19 C5 #5 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028
H41 #19 C6 #6 2.756 0.328 0.644 -0.316 0.000 3.599 0.028
H41 #19 N12 #12 3.343 -0.013 0.088 -0.101 0.000 3.667 0.028
H41 #19 N14 #14 2.939 0.160 0.393 -0.233 0.000 3.667 0.028
H41 #19 O15 #15 3.656 -0.028 0.012 -0.040 0.000 3.368 0.034
H41 #19 O16 #16 2.543 0.490 0.914 -0.425 0.000 3.368 0.034
H42 #20 C2 #2 2.656 0.538 0.939 -0.401 0.000 3.599 0.028
H42 #20 C5 #5 2.876 0.170 0.410 -0.241 0.000 3.599 0.028
H42 #20 C6 #6 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028
H42 #20 N7 #7 2.786 0.364 0.692 -0.329 0.000 3.667 0.028
H42 #20 C8 #8 2.995 0.076 0.262 -0.185 0.000 3.599 0.028
H42 #20 O16 #16 3.408 -0.034 0.030 -0.064 0.000 3.368 0.034
H42 #20 H21 #17 2.856 -0.020 0.035 -0.056 0.000 2.970 0.022
H51 #21 C2 #2 2.986 0.082 0.270 -0.189 0.000 3.599 0.028
H51 #21 C4 #4 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028
H51 #21 C6 #6 2.723 0.389 0.731 -0.342 0.000 3.599 0.028
H51 #21 C8 #8 3.240 -0.007 0.104 -0.111 0.000 3.599 0.028
H51 #21 N9 #9 2.504 1.272 1.921 -0.649 0.000 3.667 0.028
H51 #21 O10 #10 2.346 1.285 1.996 -0.712 0.000 3.368 0.034
H51 #21 O11 #11 3.608 -0.030 0.014 -0.044 0.000 3.368 0.034
H51 #21 N12 #12 3.095 0.053 0.220 -0.167 0.000 3.667 0.028
H52 #22 C2 #2 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H52 #22 C4 #4 3.065 0.041 0.201 -0.160 0.000 3.599 0.028
H52 #22 C6 #6 2.828 0.224 0.493 -0.268 0.000 3.599 0.028
H52 #22 C8 #8 2.424 1.482 2.200 -0.718 0.000 3.599 0.028
H52 #22 N9 #9 3.150 0.030 0.179 -0.149 0.000 3.667 0.028
H52 #22 O10 #10 3.592 -0.030 0.015 -0.045 0.000 3.368 0.034
H52 #22 N12 #12 2.682 0.593 1.012 -0.419 0.000 3.667 0.028
H52 #22 N14 #14 3.096 0.053 0.220 -0.167 0.000 3.667 0.028
H52 #22 O16 #16 2.605 0.349 0.714 -0.364 0.000 3.368 0.034
H61 #23 O1 #1 2.771 0.093 0.324 -0.231 0.000 3.325 0.035
H61 #23 C2 #2 2.756 0.329 0.645 -0.316 0.000 3.599 0.028
H61 #23 C4 #4 2.682 0.475 0.852 -0.377 0.000 3.599 0.028
H61 #23 C5 #5 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028
H61 #23 C13 #13 2.776 0.296 0.598 -0.302 0.000 3.599 0.028
H61 #23 N14 #14 2.638 0.722 1.188 -0.466 0.000 3.667 0.028
H61 #23 O15 #15 3.137 -0.025 0.084 -0.109 0.000 3.368 0.034
H61 #23 O16 #16 3.265 -0.033 0.051 -0.084 0.000 3.368 0.034
H61 #23 H22 #18 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H61 #23 H41 #19 2.567 0.018 0.130 -0.111 0.000 2.970 0.022
H62 #24 O1 #1 3.500 -0.032 0.018 -0.050 0.000 3.325 0.035
H62 #24 C2 #2 2.669 0.506 0.894 -0.389 0.000 3.599 0.028
H62 #24 C4 #4 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H62 #24 C5 #5 2.871 0.176 0.419 -0.244 0.000 3.599 0.028
H62 #24 C13 #13 2.475 1.200 1.829 -0.629 0.000 3.599 0.028
H62 #24 N14 #14 3.302 -0.007 0.103 -0.110 0.000 3.667 0.028
H62 #24 H22 #18 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
H62 #24 H51 #21 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H81 #25 C5 #5 2.820 0.234 0.508 -0.273 0.000 3.599 0.028
H81 #25 N9 #9 2.754 0.424 0.778 -0.354 0.000 3.667 0.028
H81 #25 O11 #11 2.749 0.142 0.400 -0.258 0.000 3.368 0.034
H81 #25 H52 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022
H82 #26 C3 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028
H82 #26 C4 #4 3.121 0.021 0.163 -0.142 0.000 3.599 0.028
H82 #26 C5 #5 2.623 0.626 1.060 -0.434 0.000 3.599 0.028
H82 #26 N9 #9 3.339 -0.013 0.089 -0.102 0.000 3.667 0.028
H82 #26 O11 #11 3.675 -0.028 0.011 -0.039 0.000 3.368 0.034
H82 #26 O16 #16 3.418 -0.034 0.028 -0.063 0.000 3.368 0.034
H82 #26 H42 #20 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H82 #26 H52 #22 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H83 #27 C5 #5 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H83 #27 N9 #9 2.701 0.543 0.943 -0.401 0.000 3.667 0.028
H83 #27 O11 #11 2.495 0.630 1.111 -0.481 0.000 3.368 0.034
H131 #28 C6 #6 2.692 0.453 0.821 -0.368 0.000 3.599 0.028
H131 #28 N14 #14 2.762 0.408 0.755 -0.347 0.000 3.667 0.028
H131 #28 O15 #15 2.582 0.397 0.783 -0.386 0.000 3.368 0.034
H131 #28 H61 #23 2.615 0.006 0.104 -0.099 0.000 2.970 0.022
H131 #28 H62 #24 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022
H132 #29 C6 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028
H132 #29 N14 #14 3.316 -0.009 0.097 -0.107 0.000 3.667 0.028
H132 #29 O15 #15 3.669 -0.028 0.011 -0.039 0.000 3.368 0.034
H132 #29 H62 #24 2.262 0.273 0.525 -0.252 0.000 2.970 0.022
H133 #30 C6 #6 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H133 #30 N14 #14 2.639 0.719 1.184 -0.465 0.000 3.667 0.028
H133 #30 O15 #15 2.614 0.332 0.689 -0.356 0.000 3.368 0.034
H133 #30 O16 #16 3.690 -0.027 0.011 -0.038 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUPHEB
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 CL1 #2 12 C1 #3 2 C2 #4 2
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 1 N1 #12 45
N2 #13 40 O1 #14 32 O2 #15 32 H1 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5
H19 #21 5 H29 #22 5 H39 #23 5 H2 #24 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S CL1 #2 CL C1 #3 C=C C2 #4 C=C
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CR N1 #12 NO2
N2 #13 NC=C O1 #14 O2N O2 #15 O2N H1 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC
H19 #21 HC H29 #22 HC H39 #23 HC H2 #24 HNCC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.331 CL1 #2 -0.177 C1 #3 0.054 C2 #4 0.201
C3 #5 0.100 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.230 N1 #12 0.836
N2 #13 -0.600 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150
H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150
H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000
N2 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.37985
Bond Stretching 3.28934
Angle Bending 12.57942
Out-of-Plane Bending -0.16759
Stretch-Bend -0.81890
Bond Torsion
Rotatable Bonds 11.30736
Ring Bonds 0.07944
Total Torsion 11.38681
Nonbonded
vdW Repulsion 57.19858
vdW Attraction -29.53139
Net vdW 27.66720
Electrostatic -22.55640
RMS gradient = 3.09E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #4 15 2 0 1.785 1.720 0.065 1.036 3.896
S1 #1 C9 #11 15 1 0 1.811 1.805 0.006 0.007 2.893
CL1 #2 C4 #6 12 37 0 1.732 1.721 0.011 0.031 3.378
C1 #3 C2 #4 2 2 0 1.348 1.333 0.015 0.157 9.505
C1 #3 N1 #12 2 45 0 1.439 1.430 0.009 0.028 4.725
C1 #3 H1 #16 2 5 0 1.080 1.083 -0.003 0.004 5.170
C2 #4 N2 #13 2 40 0 1.390 1.370 0.020 0.165 6.110
C3 #5 C4 #6 37 37 0 1.413 1.374 0.039 0.561 5.573
C3 #5 C8 #10 37 37 0 1.401 1.374 0.027 0.285 5.573
C3 #5 N2 #13 37 40 0 1.419 1.398 0.021 0.185 6.168
C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.227 5.573
C5 #7 C6 #8 37 37 0 1.392 1.374 0.018 0.123 5.573
C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #8 C7 #9 37 37 0 1.392 1.374 0.018 0.123 5.573
C6 #8 H6 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #9 C8 #10 37 37 0 1.400 1.374 0.026 0.258 5.573
C7 #9 H7 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C8 #10 H8 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C9 #11 H19 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #11 H29 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #11 H39 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
N1 #12 O1 #14 45 32 0 1.239 1.233 0.006 0.021 9.420
N1 #12 O2 #15 45 32 0 1.237 1.233 0.004 0.011 9.420
N2 #13 H2 #24 40 28 0 1.029 1.018 0.011 0.054 6.576
TOTAL BOND STRAIN ENERGY = 3.2893
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C9 2 15 1 0 99.958 97.853 2.105 0.126 1.321
C2 C1 #3 N1 2 2 45 0 122.612 109.231 13.381 4.249 1.194
C2 C1 #3 H1 2 2 5 0 126.984 121.004 5.980 0.402 0.535
N1 C1 #3 H1 45 2 5 0 110.401 107.774 2.627 0.108 0.728
S1 C2 #4 C1 15 2 2 0 111.797 121.553 -9.756 2.075 0.931
S1 C2 #4 N2 15 2 40 0 122.651 128.924 -6.273 0.806 0.895
C1 C2 #4 N2 2 2 40 0 125.392 126.830 -1.438 0.035 0.773
C4 C3 #5 C8 37 37 37 0 117.351 119.977 -2.626 0.103 0.669
C4 C3 #5 N2 37 37 40 0 119.321 121.633 -2.312 0.124 1.045
C8 C3 #5 N2 37 37 40 0 123.270 121.633 1.637 0.061 1.045
CL1 C4 #6 C3 12 37 37 0 120.706 118.495 2.211 0.100 0.950
CL1 C4 #6 C5 12 37 37 0 117.770 118.495 -0.725 0.011 0.950
C3 C4 #6 C5 37 37 37 0 121.524 119.977 1.547 0.035 0.669
C4 C5 #7 C6 37 37 37 0 119.871 119.977 -0.106 0.000 0.669
C4 C5 #7 H5 37 37 5 0 120.422 120.571 -0.149 0.000 0.563
C6 C5 #7 H5 37 37 5 0 119.707 120.571 -0.864 0.009 0.563
C5 C6 #8 C7 37 37 37 0 119.653 119.977 -0.324 0.002 0.669
C5 C6 #8 H6 37 37 5 0 120.169 120.571 -0.402 0.002 0.563
C7 C6 #8 H6 37 37 5 0 120.178 120.571 -0.393 0.002 0.563
C6 C7 #9 C8 37 37 37 0 120.377 119.977 0.400 0.002 0.669
C6 C7 #9 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563
C8 C7 #9 H7 37 37 5 0 119.683 120.571 -0.888 0.010 0.563
C3 C8 #10 C7 37 37 37 0 121.222 119.977 1.245 0.023 0.669
C3 C8 #10 H8 37 37 5 0 121.149 120.571 0.578 0.004 0.563
C7 C8 #10 H8 37 37 5 0 117.606 120.571 -2.965 0.111 0.563
S1 C9 #11 H19 15 1 5 0 108.947 109.609 -0.662 0.006 0.576
S1 C9 #11 H29 15 1 5 0 110.620 109.609 1.011 0.013 0.576
S1 C9 #11 H39 15 1 5 0 111.170 109.609 1.561 0.030 0.576
H19 C9 #11 H29 5 1 5 0 108.400 108.836 -0.436 0.002 0.516
H19 C9 #11 H39 5 1 5 0 108.164 108.836 -0.672 0.005 0.516
H29 C9 #11 H39 5 1 5 0 109.462 108.836 0.626 0.004 0.516
C1 N1 #12 O1 2 45 32 0 119.451 118.082 1.369 0.053 1.294
C1 N1 #12 O2 2 45 32 0 115.647 118.082 -2.435 0.171 1.294
O1 N1 #12 O2 32 45 32 0 124.897 128.036 -3.139 0.324 1.467
C2 N2 #13 C3 2 40 37 0 129.814 117.022 12.792 3.427 1.049
C2 N2 #13 H2 2 40 28 0 113.897 111.053 2.844 0.133 0.767
C3 N2 #13 H2 37 40 28 0 109.656 110.288 -0.632 0.006 0.662
TOTAL ANGLE STRAIN ENERGY = 12.5794
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C9 2 15 1 0 99.958 2.105 0.065 0.103 0.300
C9 S1 #1 C2 1 15 2 0 99.958 2.105 0.006 0.009 0.300
C2 C1 #3 N1 2 2 45 0 122.612 13.381 0.015 0.155 0.300
N1 C1 #3 C2 45 2 2 0 122.612 13.381 0.009 0.092 0.300
C2 C1 #3 H1 2 2 5 0 126.984 5.980 0.015 0.048 0.207
H1 C1 #3 C2 5 2 2 0 126.984 5.980 -0.003 -0.007 0.157
N1 C1 #3 H1 45 2 5 0 110.401 2.627 0.009 0.018 0.300
H1 C1 #3 N1 5 2 45 0 110.401 2.627 -0.003 -0.002 0.100
S1 C2 #4 C1 15 2 2 0 111.797 -9.756 0.065 -0.794 0.500
C1 C2 #4 S1 2 2 15 0 111.797 -9.756 0.015 -0.113 0.300
S1 C2 #4 N2 15 2 40 0 122.651 -6.273 0.065 -0.511 0.500
N2 C2 #4 S1 40 2 15 0 122.651 -6.273 0.020 -0.093 0.300
C1 C2 #4 N2 2 2 40 0 125.392 -1.438 0.015 -0.016 0.289
N2 C2 #4 C1 40 2 2 0 125.392 -1.438 0.020 -0.028 0.390
C4 C3 #5 C8 37 37 37 0 117.351 -2.626 0.039 0.105 -0.411
C8 C3 #5 C4 37 37 37 0 117.351 -2.626 0.027 0.074 -0.411
C4 C3 #5 N2 37 37 40 0 119.321 -2.312 0.039 -0.097 0.429
N2 C3 #5 C4 40 37 37 0 119.321 -2.312 0.021 -0.109 0.901
C8 C3 #5 N2 37 37 40 0 123.270 1.637 0.027 0.048 0.429
N2 C3 #5 C8 40 37 37 0 123.270 1.637 0.021 0.077 0.901
CL1 C4 #6 C3 12 37 37 0 120.706 2.211 0.011 0.032 0.500
C3 C4 #6 CL1 37 37 12 0 120.706 2.211 0.039 0.065 0.300
CL1 C4 #6 C5 12 37 37 0 117.770 -0.725 0.011 -0.010 0.500
C5 C4 #6 CL1 37 37 12 0 117.770 -0.725 0.024 -0.013 0.300
C3 C4 #6 C5 37 37 37 0 121.524 1.547 0.039 -0.062 -0.411
C5 C4 #6 C3 37 37 37 0 121.524 1.547 0.024 -0.039 -0.411
C4 C5 #7 C6 37 37 37 0 119.871 -0.106 0.024 0.003 -0.411
C6 C5 #7 C4 37 37 37 0 119.871 -0.106 0.018 0.002 -0.411
C4 C5 #7 H5 37 37 5 0 120.422 -0.149 0.024 -0.002 0.250
H5 C5 #7 C4 5 37 37 0 120.422 -0.149 0.003 0.000 0.279
C6 C5 #7 H5 37 37 5 0 119.707 -0.864 0.018 -0.010 0.250
H5 C5 #7 C6 5 37 37 0 119.707 -0.864 0.003 -0.002 0.279
C5 C6 #8 C7 37 37 37 0 119.653 -0.324 0.018 0.006 -0.411
C7 C6 #8 C5 37 37 37 0 119.653 -0.324 0.018 0.006 -0.411
C5 C6 #8 H6 37 37 5 0 120.169 -0.402 0.018 -0.005 0.250
H6 C6 #8 C5 5 37 37 0 120.169 -0.402 0.003 -0.001 0.279
C7 C6 #8 H6 37 37 5 0 120.178 -0.393 0.018 -0.004 0.250
H6 C6 #8 C7 5 37 37 0 120.178 -0.393 0.003 -0.001 0.279
C6 C7 #9 C8 37 37 37 0 120.377 0.400 0.018 -0.007 -0.411
C8 C7 #9 C6 37 37 37 0 120.377 0.400 0.026 -0.011 -0.411
C6 C7 #9 H7 37 37 5 0 119.940 -0.631 0.018 -0.007 0.250
H7 C7 #9 C6 5 37 37 0 119.940 -0.631 0.004 -0.002 0.279
C8 C7 #9 H7 37 37 5 0 119.683 -0.888 0.026 -0.015 0.250
H7 C7 #9 C8 5 37 37 0 119.683 -0.888 0.004 -0.002 0.279
C3 C8 #10 C7 37 37 37 0 121.222 1.245 0.027 -0.035 -0.411
C7 C8 #10 C3 37 37 37 0 121.222 1.245 0.026 -0.033 -0.411
C3 C8 #10 H8 37 37 5 0 121.149 0.578 0.027 0.010 0.250
H8 C8 #10 C3 5 37 37 0 121.149 0.578 0.001 0.001 0.279
C7 C8 #10 H8 37 37 5 0 117.606 -2.965 0.026 -0.049 0.250
H8 C8 #10 C7 5 37 37 0 117.606 -2.965 0.001 -0.003 0.279
S1 C9 #11 H19 15 1 5 0 108.947 -0.662 0.006 -0.003 0.255
H19 C9 #11 S1 5 1 15 0 108.947 -0.662 0.000 0.000 0.018
S1 C9 #11 H29 15 1 5 0 110.620 1.011 0.006 0.004 0.255
H29 C9 #11 S1 5 1 15 0 110.620 1.011 0.001 0.000 0.018
S1 C9 #11 H39 15 1 5 0 111.170 1.561 0.006 0.006 0.255
H39 C9 #11 S1 5 1 15 0 111.170 1.561 0.000 0.000 0.018
H19 C9 #11 H29 5 1 5 0 108.400 -0.436 0.000 0.000 0.115
H29 C9 #11 H19 5 1 5 0 108.400 -0.436 0.001 0.000 0.115
H19 C9 #11 H39 5 1 5 0 108.164 -0.672 0.000 0.000 0.115
H39 C9 #11 H19 5 1 5 0 108.164 -0.672 0.000 0.000 0.115
H29 C9 #11 H39 5 1 5 0 109.462 0.626 0.001 0.000 0.115
H39 C9 #11 H29 5 1 5 0 109.462 0.626 0.000 0.000 0.115
C1 N1 #12 O1 2 45 32 0 119.451 1.369 0.009 0.009 0.300
O1 N1 #12 C1 32 45 2 0 119.451 1.369 0.006 0.006 0.300
C1 N1 #12 O2 2 45 32 0 115.647 -2.435 0.009 -0.017 0.300
O2 N1 #12 C1 32 45 2 0 115.647 -2.435 0.004 -0.007 0.300
O1 N1 #12 O2 32 45 32 0 124.897 -3.139 0.006 -0.013 0.300
O2 N1 #12 O1 32 45 32 0 124.897 -3.139 0.004 -0.009 0.300
C2 N2 #13 C3 2 40 37 0 129.814 12.792 0.020 0.190 0.300
C3 N2 #13 C2 37 40 2 0 129.814 12.792 0.021 0.201 0.300
C2 N2 #13 H2 2 40 28 0 113.897 2.844 0.020 0.048 0.342
H2 N2 #13 C2 28 40 2 0 113.897 2.844 0.011 0.012 0.156
C3 N2 #13 H2 37 40 28 0 109.656 -0.632 0.021 -0.014 0.423
H2 N2 #13 C3 28 40 37 0 109.656 -0.632 0.011 -0.003 0.186
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8189
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 H1 #16 2 2 45 5 0.520 0.000 0.020
C2 C1 H1 N1 #12 2 2 5 45 -0.548 0.000 0.020
N1 C1 H1 C2 #4 45 2 5 2 0.467 0.000 0.020
S1 C2 C1 N2 #13 15 2 2 40 3.675 0.006 0.020
S1 C2 N2 C1 #3 15 2 40 2 -4.053 0.007 0.020
C1 C2 N2 S1 #1 2 2 40 15 4.187 0.008 0.020
C4 C3 C8 N2 #13 37 37 37 40 2.324 0.005 0.046
C4 C3 N2 C8 #10 37 37 40 37 -2.368 0.006 0.046
C8 C3 N2 C4 #6 37 37 40 37 2.469 0.006 0.046
CL1 C4 C3 C5 #7 12 37 37 37 0.084 0.000 0.035
CL1 C4 C5 C3 #5 12 37 37 37 -0.081 0.000 0.035
C3 C4 C5 CL1 #2 37 37 37 12 0.084 0.000 0.035
C4 C5 C6 H5 #17 37 37 37 5 -0.078 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.078 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.078 0.000 0.015
C5 C6 C7 H6 #18 37 37 37 5 0.117 0.000 0.015
C5 C6 H6 C7 #9 37 37 5 37 -0.118 0.000 0.015
C7 C6 H6 C5 #7 37 37 5 37 0.118 0.000 0.015
C6 C7 C8 H7 #19 37 37 37 5 0.176 0.000 0.015
C6 C7 H7 C8 #10 37 37 5 37 -0.175 0.000 0.015
C8 C7 H7 C6 #8 37 37 5 37 0.175 0.000 0.015
C3 C8 C7 H8 #20 37 37 37 5 -1.523 0.001 0.015
C3 C8 H8 C7 #9 37 37 5 37 1.522 0.001 0.015
C7 C8 H8 C3 #5 37 37 5 37 -1.470 0.001 0.015
C1 N1 O1 O2 #15 2 45 32 32 -0.772 0.002 0.150
C1 N1 O2 O1 #14 2 45 32 32 0.746 0.002 0.150
O1 N1 O2 C1 #3 32 45 32 2 -0.820 0.002 0.150
C2 N2 C3 H2 #24 2 40 37 28 28.953 -0.092 -0.005
C2 N2 H2 C3 #5 2 40 28 37 -23.998 -0.063 -0.005
C3 N2 H2 C2 #4 37 40 28 2 23.257 -0.059 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1676
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #4 C1 #3 N1 15 2 2 45 0 -177.363 0.025 0.000 12.000 0.000
S1 C2 #4 C1 #3 H1 15 2 2 5 0 3.287 0.039 0.000 12.000 0.000
S1 C2 #4 N2 #13 C3 15 2 40 37 0 -47.031 1.981 0.000 3.700 0.000
S1 C2 #4 N2 #13 H2 15 2 40 28 0 164.940 0.250 0.000 3.700 0.000
CL1 C4 #6 C3 #5 C8 12 37 37 37 0 179.585 0.000 0.000 7.000 0.000
CL1 C4 #6 C3 #5 N2 12 37 37 40 0 2.251 0.011 0.000 7.000 0.000
CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.798 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.111 0.000 0.000 7.000 0.000
C1 C2 #4 S1 #1 C9 2 2 15 1 0 129.795 0.840 0.000 1.423 0.000
C1 C2 #4 N2 #13 C3 2 2 40 37 0 137.943 1.660 0.000 3.700 0.000
C1 C2 #4 N2 #13 H2 2 2 40 28 0 -10.086 -0.379 0.000 3.756 -0.530
C2 S1 #1 C9 #11 H19 2 15 1 5 0 -172.263 0.016 0.000 0.000 0.400
C2 S1 #1 C9 #11 H29 2 15 1 5 0 -53.201 0.013 0.000 0.000 0.400
C2 S1 #1 C9 #11 H39 2 15 1 5 0 68.633 0.020 0.000 0.000 0.400
C2 C1 #3 N1 #12 O1 2 2 45 32 0 6.962 0.033 0.000 2.212 0.000
C2 C1 #3 N1 #12 O2 2 2 45 32 0 -173.894 0.025 0.000 2.212 0.000
C2 N2 #13 C3 #5 C4 2 40 37 37 0 171.256 0.092 0.000 4.000 0.000
C2 N2 #13 C3 #5 C8 2 40 37 37 0 -5.911 0.042 0.000 4.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.297 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.794 0.000 0.000 7.000 0.000
C3 C8 #10 C7 #9 C6 37 37 37 37 0 -0.342 0.000 0.000 7.000 0.000
C3 C8 #10 C7 #9 H7 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C4 C3 #5 C8 #10 C7 37 37 37 37 0 0.533 0.001 0.000 7.000 0.000
C4 C3 #5 C8 #10 H8 37 37 37 5 0 178.753 0.003 0.000 7.000 0.000
C4 C3 #5 N2 #13 H2 37 37 40 28 0 -39.678 2.567 0.715 2.628 3.355
C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.084 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 C8 37 37 37 37 0 -0.513 0.001 0.000 7.000 0.000
C5 C4 #6 C3 #5 N2 37 37 37 40 0 -177.847 0.010 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.106 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 H7 37 37 37 5 0 -179.691 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -178.623 0.004 0.000 7.000 0.000
C7 C6 #8 C5 #7 H5 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C7 C8 #10 C3 #5 N2 37 37 37 40 0 177.752 0.011 0.000 7.000 0.000
C8 C3 #5 N2 #13 H2 37 37 40 28 0 143.155 3.282 0.715 2.628 3.355
C8 C7 #9 C6 #8 H6 37 37 37 5 0 179.970 0.000 0.000 7.000 0.000
C9 S1 #1 C2 #4 N2 1 15 2 40 0 -45.839 0.732 0.000 1.423 0.000
N1 C1 #3 C2 #4 N2 45 2 2 40 0 -1.873 0.013 0.000 12.000 0.000
N2 C2 #4 C1 #3 H1 40 2 2 5 0 178.778 0.005 0.000 12.000 0.000
N2 C3 #5 C8 #10 H8 40 37 37 5 0 -4.027 0.035 0.000 7.000 0.000
O1 N1 #12 C1 #3 H1 32 45 2 5 0 -173.592 0.028 0.000 2.225 0.000
O2 N1 #12 C1 #3 H1 32 45 2 5 0 5.552 0.021 0.000 2.225 0.000
H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.141 0.000 0.000 7.000 0.000
H6 C6 #8 C7 #9 H7 5 37 37 5 0 0.174 0.000 0.000 7.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 1.174 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 11.3868
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.418 27.667 57.199 -29.531 -22.556 11.307
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 CL1 #2 4.354 -0.125 0.072 -0.197 -2.683 4.142 0.136
C3 #5 S1 #1 3.442 0.741 1.851 -1.110 -2.361 4.286 0.134
C3 #5 C1 #3 3.695 0.016 0.324 -0.309 0.362 4.193 0.068
C4 #6 S1 #1 4.732 -0.103 0.037 -0.140 -4.069 4.286 0.134
C4 #6 C1 #3 4.845 -0.042 0.010 -0.052 0.653 4.193 0.068
C4 #6 C2 #4 3.776 -0.018 0.250 -0.268 2.316 4.193 0.068
C6 #8 CL1 #2 3.989 -0.129 0.220 -0.349 1.637 4.142 0.136
C6 #8 C3 #5 2.830 3.498 5.207 -1.710 -1.297 4.193 0.068
C7 #9 S1 #1 4.659 -0.109 0.045 -0.155 3.501 4.286 0.134
C7 #9 CL1 #2 4.509 -0.111 0.045 -0.156 1.934 4.142 0.136
C7 #9 C2 #4 4.477 -0.059 0.029 -0.088 -2.212 4.193 0.068
C7 #9 C4 #6 2.777 4.213 6.142 -1.929 -2.339 4.193 0.068
C8 #10 S1 #1 3.410 0.874 2.053 -1.180 4.766 4.286 0.134
C8 #10 CL1 #2 4.016 -0.132 0.202 -0.334 1.626 4.142 0.136
C8 #10 C1 #3 4.249 -0.067 0.057 -0.124 -0.630 4.193 0.068
C8 #10 C2 #4 3.081 1.368 2.363 -0.995 -2.398 4.193 0.068
C8 #10 C5 #7 2.788 4.049 5.928 -1.879 1.974 4.193 0.068
C9 #11 C1 #3 3.789 -0.048 0.166 -0.214 0.812 4.075 0.067
C9 #11 C3 #5 3.587 0.018 0.323 -0.305 2.100 4.075 0.067
C9 #11 C4 #6 4.501 -0.051 0.018 -0.069 2.971 4.075 0.067
C9 #11 C8 #10 3.811 -0.051 0.154 -0.206 -2.967 4.075 0.067
N1 #12 S1 #1 3.999 -0.118 0.261 -0.379 -17.011 4.215 0.134
N1 #12 C3 #5 4.177 -0.068 0.057 -0.126 6.565 4.115 0.069
N2 #13 CL1 #2 3.003 2.106 3.876 -1.770 8.662 3.995 0.139
N2 #13 C5 #7 3.736 -0.042 0.190 -0.232 5.921 4.055 0.068
N2 #13 C6 #8 4.248 -0.063 0.037 -0.100 6.954 4.055 0.068
N2 #13 C7 #9 3.758 -0.046 0.177 -0.223 5.887 4.055 0.068
N2 #13 C9 #11 3.123 0.435 1.040 -0.605 -10.832 3.914 0.070
N2 #13 N1 #12 2.930 1.338 2.348 -1.011 -41.898 3.962 0.072
O1 #14 S1 #1 4.535 -0.089 0.030 -0.119 12.467 4.075 0.120
O1 #14 CL1 #2 4.056 -0.126 0.078 -0.204 7.443 3.888 0.135
O1 #14 C2 #4 2.779 2.188 3.445 -1.258 -9.202 3.955 0.064
O1 #14 C3 #5 3.737 -0.055 0.132 -0.186 -4.559 3.955 0.064
O1 #14 C4 #6 4.326 -0.051 0.020 -0.071 -6.985 3.955 0.064
O1 #14 N2 #13 2.632 2.607 4.069 -1.462 38.637 3.767 0.072
O2 #15 S1 #1 4.849 -0.064 0.012 -0.076 11.666 4.075 0.120
O2 #15 C2 #4 3.514 0.002 0.280 -0.278 -7.304 3.955 0.064
O2 #15 N2 #13 4.155 -0.056 0.020 -0.076 24.640 3.767 0.072
H1 #16 S1 #1 2.778 1.412 2.248 -0.836 -4.373 3.929 0.044
H1 #16 N2 #13 3.441 -0.028 0.046 -0.075 -6.421 3.563 0.030
H1 #16 O1 #14 3.199 -0.030 0.066 -0.096 -5.978 3.368 0.034
H1 #16 O2 #15 2.355 1.230 1.923 -0.693 -8.076 3.368 0.034
H5 #17 CL1 #2 2.820 0.693 1.318 -0.625 -2.304 3.713 0.053
H5 #17 C3 #5 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025
H5 #17 C7 #9 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H5 #17 C8 #10 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #18 C3 #5 3.917 -0.024 0.016 -0.040 1.256 3.793 0.025
H6 #18 C4 #6 3.402 -0.005 0.095 -0.100 1.915 3.793 0.025
H6 #18 C8 #10 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025
H6 #18 H5 #17 2.477 0.056 0.196 -0.140 2.218 2.970 0.022
H7 #19 C3 #5 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025
H7 #19 C4 #6 3.865 -0.024 0.019 -0.043 2.252 3.793 0.025
H7 #19 C5 #7 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H7 #19 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H8 #20 S1 #1 2.826 1.161 1.910 -0.749 -5.733 3.929 0.044
H8 #20 C1 #3 3.892 -0.024 0.018 -0.042 0.687 3.793 0.025
H8 #20 C2 #4 2.834 0.403 0.727 -0.325 3.472 3.793 0.025
H8 #20 C4 #6 3.405 -0.005 0.094 -0.099 1.914 3.793 0.025
H8 #20 C5 #7 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #20 C6 #8 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025
H8 #20 C9 #11 3.659 -0.028 0.023 -0.050 3.089 3.599 0.028
H8 #20 N2 #13 2.754 0.305 0.620 -0.315 -7.993 3.563 0.030
H8 #20 H7 #19 2.442 0.077 0.230 -0.154 2.249 2.970 0.022
H19 #21 C2 #4 3.726 -0.024 0.031 -0.055 0.000 3.793 0.025
H29 #22 C1 #3 3.701 -0.024 0.034 -0.058 0.000 3.793 0.025
H29 #22 C2 #4 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H29 #22 C3 #5 3.939 -0.023 0.015 -0.038 0.000 3.793 0.025
H29 #22 N2 #13 3.194 -0.005 0.116 -0.121 0.000 3.563 0.030
H39 #23 C2 #4 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H39 #23 C3 #5 2.979 0.198 0.434 -0.236 0.000 3.793 0.025
H39 #23 C4 #6 3.706 -0.024 0.033 -0.057 0.000 3.793 0.025
H39 #23 C7 #9 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H39 #23 C8 #10 3.186 0.053 0.206 -0.153 0.000 3.793 0.025
H39 #23 N2 #13 2.922 0.111 0.327 -0.216 0.000 3.563 0.030
H2 #24 CL1 #2 2.607 -0.032 0.046 -0.078 -8.850 2.681 0.032
H2 #24 C1 #3 2.598 0.383 0.742 -0.360 2.046 3.403 0.031
H2 #24 C4 #6 2.580 0.423 0.800 -0.377 6.705 3.403 0.031
H2 #24 C8 #10 3.248 -0.028 0.057 -0.085 -4.531 3.403 0.031
H2 #24 N1 #12 2.552 0.377 0.748 -0.372 42.660 3.321 0.034
H2 #24 O1 #14 1.869 0.295 0.537 -0.242 -36.001 2.494 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUPTAJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 64
C5 #5 63 S6 #6 18 O7 #7 32 O8 #8 32
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H10 #19 5 H11 #20 5
H12 #21 5 H13 #22 5 H14 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 C5B
C5 #5 C5A S6 #6 SO2N O7 #7 O2S O8 #8 O2S
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H10 #19 HC H11 #20 HC
H12 #21 HC H13 #22 HC H14 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.317 C2 #2 -0.302 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.302 S6 #6 1.295 O7 #7 -0.650 O8 #8 -0.650
C9 #9 -0.009 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.150 H5 #18 0.150 H10 #19 0.150 H11 #20 0.150
H12 #21 0.150 H13 #22 0.150 H14 #23 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 S6 #6 0.000 O7 #7 0.000 O8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H10 #19 0.000 H11 #20 0.000
H12 #21 0.000 H13 #22 0.000 H14 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.43678
Bond Stretching 1.25575
Angle Bending 6.64072
Out-of-Plane Bending 0.10137
Stretch-Bend 0.48391
Bond Torsion
Rotatable Bonds -2.71411
Ring Bonds 0.31913
Total Torsion -2.39499
Nonbonded
vdW Repulsion 38.15334
vdW Attraction -21.60689
Net vdW 16.54645
Electrostatic 90.80357
RMS gradient = 2.68E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 39 63 0 1.371 1.364 0.007 0.020 6.301
N1 #1 C5 #5 39 63 0 1.371 1.364 0.007 0.020 6.301
N1 #1 S6 #6 39 18 0 1.702 1.693 0.009 0.020 3.504
C2 #2 C3 #3 63 64 0 1.380 1.377 0.003 0.004 7.118
C2 #2 H2 #15 63 5 0 1.083 1.080 0.003 0.003 5.531
C3 #3 C4 #4 64 64 0 1.420 1.418 0.002 0.001 4.313
C3 #3 H3 #16 64 5 0 1.083 1.080 0.003 0.004 5.506
C4 #4 C5 #5 64 63 0 1.380 1.377 0.003 0.004 7.118
C4 #4 H4 #17 64 5 0 1.083 1.080 0.003 0.004 5.506
C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.003 5.531
S6 #6 O7 #7 18 32 0 1.451 1.450 0.001 0.000 10.748
S6 #6 O8 #8 18 32 0 1.451 1.450 0.001 0.001 10.748
S6 #6 C9 #9 18 37 0 1.771 1.770 0.001 0.000 3.281
C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.223 5.573
C9 #9 C14 #14 37 37 0 1.398 1.374 0.024 0.223 5.573
C10 #10 C11 #11 37 37 0 1.395 1.374 0.021 0.164 5.573
C10 #10 H10 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.185 5.573
C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C12 #12 C13 #13 37 37 0 1.396 1.374 0.022 0.185 5.573
C12 #12 H12 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.164 5.573
C13 #13 H13 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C14 #14 H14 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 1.2558
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 63 39 63 0 110.459 109.599 0.860 0.019 1.152
C2 N1 #1 S6 63 39 18 0 124.402 117.061 7.341 1.242 1.108
C5 N1 #1 S6 63 39 18 0 124.402 117.061 7.341 1.242 1.108
N1 C2 #2 C3 39 63 64 0 107.189 107.255 -0.066 0.000 0.813
N1 C2 #2 H2 39 63 5 0 121.452 121.127 0.325 0.001 0.617
C3 C2 #2 H2 64 63 5 0 131.350 131.721 -0.371 0.002 0.577
C2 C3 #3 C4 63 64 64 0 107.545 108.239 -0.694 0.009 0.866
C2 C3 #3 H3 63 64 5 0 125.720 126.170 -0.450 0.002 0.501
C4 C3 #3 H3 64 64 5 0 126.733 127.405 -0.672 0.005 0.546
C3 C4 #4 C5 64 64 63 0 107.545 108.239 -0.694 0.009 0.866
C3 C4 #4 H4 64 64 5 0 126.733 127.405 -0.672 0.005 0.546
C5 C4 #4 H4 63 64 5 0 125.720 126.170 -0.450 0.002 0.501
N1 C5 #5 C4 39 63 64 0 107.189 107.255 -0.066 0.000 0.813
N1 C5 #5 H5 39 63 5 0 121.451 121.127 0.324 0.001 0.617
C4 C5 #5 H5 64 63 5 0 131.350 131.721 -0.371 0.002 0.577
N1 S6 #6 O7 39 18 32 0 105.847 101.600 4.247 0.692 1.804
N1 S6 #6 O8 39 18 32 0 105.846 101.600 4.246 0.692 1.804
N1 S6 #6 C9 39 18 37 0 103.220 99.854 3.366 0.341 1.404
O7 S6 #6 O8 32 18 32 0 122.322 120.924 1.398 0.067 1.569
O7 S6 #6 C9 32 18 37 0 108.944 105.280 3.664 0.429 1.497
O8 S6 #6 C9 32 18 37 0 108.943 105.280 3.663 0.429 1.497
S6 C9 #9 C10 18 37 37 0 119.604 113.991 5.613 0.683 1.029
S6 C9 #9 C14 18 37 37 0 119.604 113.991 5.613 0.683 1.029
C10 C9 #9 C14 37 37 37 0 120.781 119.977 0.804 0.009 0.669
C9 C10 #10 C11 37 37 37 0 119.405 119.977 -0.572 0.005 0.669
C9 C10 #10 H10 37 37 5 0 121.050 120.571 0.479 0.003 0.563
C11 C10 #10 H10 37 37 5 0 119.544 120.571 -1.027 0.013 0.563
C10 C11 #11 C12 37 37 37 0 120.056 119.977 0.079 0.000 0.669
C10 C11 #11 H11 37 37 5 0 120.034 120.571 -0.537 0.004 0.563
C12 C11 #11 H11 37 37 5 0 119.909 120.571 -0.662 0.005 0.563
C11 C12 #12 C13 37 37 37 0 120.286 119.977 0.309 0.001 0.669
C11 C12 #12 H12 37 37 5 0 119.856 120.571 -0.715 0.006 0.563
C13 C12 #12 H12 37 37 5 0 119.856 120.571 -0.715 0.006 0.563
C12 C13 #13 C14 37 37 37 0 120.056 119.977 0.080 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.908 120.571 -0.663 0.005 0.563
C14 C13 #13 H13 37 37 5 0 120.034 120.571 -0.537 0.004 0.563
C9 C14 #14 C13 37 37 37 0 119.406 119.977 -0.571 0.005 0.669
C9 C14 #14 H14 37 37 5 0 121.050 120.571 0.479 0.003 0.563
C13 C14 #14 H14 37 37 5 0 119.544 120.571 -1.027 0.013 0.563
TOTAL ANGLE STRAIN ENERGY = 6.6407
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 63 39 63 0 110.459 0.860 0.007 0.007 0.469
C5 N1 #1 C2 63 39 63 0 110.459 0.860 0.007 0.007 0.469
C2 N1 #1 S6 63 39 18 0 124.402 7.341 0.007 0.037 0.300
S6 N1 #1 C2 18 39 63 0 124.402 7.341 0.009 0.083 0.500
C5 N1 #1 S6 63 39 18 0 124.402 7.341 0.007 0.037 0.300
S6 N1 #1 C5 18 39 63 0 124.402 7.341 0.009 0.083 0.500
N1 C2 #2 C3 39 63 64 0 107.189 -0.066 0.007 0.000 0.422
C3 C2 #2 N1 64 63 39 0 107.189 -0.066 0.003 0.000 0.409
N1 C2 #2 H2 39 63 5 0 121.452 0.325 0.007 0.004 0.654
H2 C2 #2 N1 5 63 39 0 121.452 0.325 0.003 0.000 0.009
C3 C2 #2 H2 64 63 5 0 131.350 -0.371 0.003 -0.001 0.370
H2 C2 #2 C3 5 63 64 0 131.350 -0.371 0.003 0.000 0.055
C2 C3 #3 C4 63 64 64 0 107.545 -0.694 0.003 -0.001 0.206
C4 C3 #3 C2 64 64 63 0 107.545 -0.694 0.002 0.000 0.030
C2 C3 #3 H3 63 64 5 0 125.720 -0.450 0.003 -0.001 0.345
H3 C3 #3 C2 5 64 63 0 125.720 -0.450 0.003 0.000 0.086
C4 C3 #3 H3 64 64 5 0 126.733 -0.672 0.002 -0.001 0.369
H3 C3 #3 C4 5 64 64 0 126.733 -0.672 0.003 0.000 0.085
C3 C4 #4 C5 64 64 63 0 107.545 -0.694 0.002 0.000 0.030
C5 C4 #4 C3 63 64 64 0 107.545 -0.694 0.003 -0.001 0.206
C3 C4 #4 H4 64 64 5 0 126.733 -0.672 0.002 -0.001 0.369
H4 C4 #4 C3 5 64 64 0 126.733 -0.672 0.003 0.000 0.085
C5 C4 #4 H4 63 64 5 0 125.720 -0.450 0.003 -0.001 0.345
H4 C4 #4 C5 5 64 63 0 125.720 -0.450 0.003 0.000 0.086
N1 C5 #5 C4 39 63 64 0 107.189 -0.066 0.007 0.000 0.422
C4 C5 #5 N1 64 63 39 0 107.189 -0.066 0.003 0.000 0.409
N1 C5 #5 H5 39 63 5 0 121.451 0.324 0.007 0.004 0.654
H5 C5 #5 N1 5 63 39 0 121.451 0.324 0.003 0.000 0.009
C4 C5 #5 H5 64 63 5 0 131.350 -0.371 0.003 -0.001 0.370
H5 C5 #5 C4 5 63 64 0 131.350 -0.371 0.003 0.000 0.055
N1 S6 #6 O7 39 18 32 0 105.847 4.247 0.009 0.029 0.300
O7 S6 #6 N1 32 18 39 0 105.847 4.247 0.001 0.003 0.300
N1 S6 #6 O8 39 18 32 0 105.846 4.246 0.009 0.029 0.300
O8 S6 #6 N1 32 18 39 0 105.846 4.246 0.001 0.003 0.300
N1 S6 #6 C9 39 18 37 0 103.220 3.366 0.009 0.023 0.300
C9 S6 #6 N1 37 18 39 0 103.220 3.366 0.001 0.003 0.300
O7 S6 #6 O8 32 18 32 0 122.322 1.398 0.001 0.001 0.404
O8 S6 #6 O7 32 18 32 0 122.322 1.398 0.001 0.001 0.404
O7 S6 #6 C9 32 18 37 0 108.944 3.664 0.001 0.002 0.300
C9 S6 #6 O7 37 18 32 0 108.944 3.664 0.001 0.003 0.300
O8 S6 #6 C9 32 18 37 0 108.943 3.663 0.001 0.002 0.300
C9 S6 #6 O8 37 18 32 0 108.943 3.663 0.001 0.003 0.300
S6 C9 #9 C10 18 37 37 0 119.604 5.613 0.001 0.008 0.500
C10 C9 #9 S6 37 37 18 0 119.604 5.613 0.024 0.102 0.300
S6 C9 #9 C14 18 37 37 0 119.604 5.613 0.001 0.008 0.500
C14 C9 #9 S6 37 37 18 0 119.604 5.613 0.024 0.102 0.300
C10 C9 #9 C14 37 37 37 0 120.781 0.804 0.024 -0.020 -0.411
C14 C9 #9 C10 37 37 37 0 120.781 0.804 0.024 -0.020 -0.411
C9 C10 #10 C11 37 37 37 0 119.405 -0.572 0.024 0.014 -0.411
C11 C10 #10 C9 37 37 37 0 119.405 -0.572 0.021 0.012 -0.411
C9 C10 #10 H10 37 37 5 0 121.050 0.479 0.024 0.007 0.250
H10 C10 #10 C9 5 37 37 0 121.050 0.479 0.004 0.001 0.279
C11 C10 #10 H10 37 37 5 0 119.544 -1.027 0.021 -0.013 0.250
H10 C10 #10 C11 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.056 0.079 0.021 -0.002 -0.411
C12 C11 #11 C10 37 37 37 0 120.056 0.079 0.022 -0.002 -0.411
C10 C11 #11 H11 37 37 5 0 120.034 -0.537 0.021 -0.007 0.250
H11 C11 #11 C10 5 37 37 0 120.034 -0.537 0.004 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 119.909 -0.662 0.022 -0.009 0.250
H11 C11 #11 C12 5 37 37 0 119.909 -0.662 0.004 -0.002 0.279
C11 C12 #12 C13 37 37 37 0 120.286 0.309 0.022 -0.007 -0.411
C13 C12 #12 C11 37 37 37 0 120.286 0.309 0.022 -0.007 -0.411
C11 C12 #12 H12 37 37 5 0 119.856 -0.715 0.022 -0.010 0.250
H12 C12 #12 C11 5 37 37 0 119.856 -0.715 0.004 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 119.856 -0.715 0.022 -0.010 0.250
H12 C12 #12 C13 5 37 37 0 119.856 -0.715 0.004 -0.002 0.279
C12 C13 #13 C14 37 37 37 0 120.056 0.080 0.022 -0.002 -0.411
C14 C13 #13 C12 37 37 37 0 120.056 0.080 0.021 -0.002 -0.411
C12 C13 #13 H13 37 37 5 0 119.908 -0.663 0.022 -0.009 0.250
H13 C13 #13 C12 5 37 37 0 119.908 -0.663 0.004 -0.002 0.279
C14 C13 #13 H13 37 37 5 0 120.034 -0.537 0.021 -0.007 0.250
H13 C13 #13 C14 5 37 37 0 120.034 -0.537 0.004 -0.001 0.279
C9 C14 #14 C13 37 37 37 0 119.406 -0.571 0.024 0.014 -0.411
C13 C14 #14 C9 37 37 37 0 119.406 -0.571 0.021 0.012 -0.411
C9 C14 #14 H14 37 37 5 0 121.050 0.479 0.024 0.007 0.250
H14 C14 #14 C9 5 37 37 0 121.050 0.479 0.004 0.001 0.279
C13 C14 #14 H14 37 37 5 0 119.544 -1.027 0.021 -0.013 0.250
H14 C14 #14 C13 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4839
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 S6 #6 63 39 63 18 -7.819 0.027 0.020
C2 N1 S6 C5 #5 63 39 18 63 8.887 0.035 0.020
C5 N1 S6 C2 #2 63 39 18 63 -8.887 0.035 0.020
N1 C2 C3 H2 #15 39 63 64 5 -0.831 0.000 0.019
N1 C2 H2 C3 #3 39 63 5 64 0.930 0.000 0.019
C3 C2 H2 N1 #1 64 63 5 39 -1.057 0.000 0.019
C2 C3 C4 H3 #16 63 64 64 5 0.395 0.000 0.006
C2 C3 H3 C4 #4 63 64 5 64 -0.464 0.000 0.006
C4 C3 H3 C2 #2 64 64 5 63 0.470 0.000 0.006
C3 C4 C5 H4 #17 64 64 63 5 0.397 0.000 0.006
C3 C4 H4 C5 #5 64 64 5 63 -0.472 0.000 0.006
C5 C4 H4 C3 #3 63 64 5 64 0.466 0.000 0.006
N1 C5 C4 H5 #18 39 63 64 5 0.831 0.000 0.019
N1 C5 H5 C4 #4 39 63 5 64 -0.931 0.000 0.019
C4 C5 H5 N1 #1 64 63 5 39 1.058 0.000 0.019
S6 C9 C10 C14 #14 18 37 37 37 -1.023 0.001 0.035
S6 C9 C14 C10 #10 18 37 37 37 1.023 0.001 0.035
C10 C9 C14 S6 #6 37 37 37 18 -1.035 0.001 0.035
C9 C10 C11 H10 #19 37 37 37 5 0.276 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 -0.280 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.276 0.000 0.015
C10 C11 C12 H11 #20 37 37 37 5 0.305 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 -0.305 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.305 0.000 0.015
C11 C12 C13 H12 #21 37 37 37 5 0.407 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 -0.405 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.405 0.000 0.015
C12 C13 C14 H13 #22 37 37 37 5 0.306 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 -0.305 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.306 0.000 0.015
C9 C14 C13 H14 #23 37 37 37 5 -0.274 0.000 0.015
C9 C14 H14 C13 #13 37 37 5 37 0.279 0.000 0.015
C13 C14 H14 C9 #9 37 37 5 37 -0.274 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1014
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 39 63 64 64 0 -1.620 0.006 0.000 7.000 0.000
N1 C2 #2 C3 #3 H3 39 63 64 5 0 178.867 0.003 0.000 7.000 0.000
N1 C5 #5 C4 #4 C3 39 63 64 64 0 1.621 0.006 0.000 7.000 0.000
N1 C5 #5 C4 #4 H4 39 63 64 5 0 -178.867 0.003 0.000 7.000 0.000
N1 S6 #6 C9 #9 C10 39 18 37 37 0 90.588 -0.643 0.000 -0.760 0.227
N1 S6 #6 C9 #9 C14 39 18 37 37 0 -90.588 -0.643 0.000 -0.760 0.227
C2 N1 #1 C5 #5 C4 63 39 63 64 0 -2.710 0.009 0.000 4.000 0.000
C2 N1 #1 C5 #5 H5 63 39 63 5 0 178.264 0.004 0.000 4.000 0.000
C2 N1 #1 S6 #6 O7 63 39 18 32 0 160.982 0.228 0.000 0.687 0.680
C2 N1 #1 S6 #6 O8 63 39 18 32 0 29.810 0.513 0.000 0.687 0.680
C2 N1 #1 S6 #6 C9 63 39 18 37 0 -84.604 -0.380 0.000 -0.513 0.357
C2 C3 #3 C4 #4 C5 63 64 64 63 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 63 64 64 5 0 -179.506 0.001 0.000 7.000 0.000
C3 C2 #2 N1 #1 C5 64 63 39 63 0 2.710 0.009 0.000 4.000 0.000
C3 C2 #2 N1 #1 S6 64 63 39 18 0 173.219 0.056 0.000 4.000 0.000
C3 C4 #4 C5 #5 H5 64 64 63 5 0 -179.486 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 H2 64 64 63 5 0 179.487 0.001 0.000 7.000 0.000
C4 C5 #5 N1 #1 S6 64 63 39 18 0 -173.220 0.056 0.000 4.000 0.000
C5 N1 #1 C2 #2 H2 63 39 63 5 0 -178.264 0.004 0.000 4.000 0.000
C5 N1 #1 S6 #6 O7 63 39 18 32 0 -29.810 0.513 0.000 0.687 0.680
C5 N1 #1 S6 #6 O8 63 39 18 32 0 -160.982 0.228 0.000 0.687 0.680
C5 N1 #1 S6 #6 C9 63 39 18 37 0 84.604 -0.380 0.000 -0.513 0.357
C5 C4 #4 C3 #3 H3 63 64 64 5 0 179.506 0.001 0.000 7.000 0.000
S6 N1 #1 C2 #2 H2 18 39 63 5 0 -7.755 0.073 0.000 4.000 0.000
S6 N1 #1 C5 #5 H5 18 39 63 5 0 7.755 0.073 0.000 4.000 0.000
S6 C9 #9 C10 #10 C11 18 37 37 37 0 179.840 0.000 0.000 7.000 0.000
S6 C9 #9 C10 #10 H10 18 37 37 5 0 0.161 0.000 0.000 7.000 0.000
S6 C9 #9 C14 #14 C13 18 37 37 37 0 -179.840 0.000 0.000 7.000 0.000
S6 C9 #9 C14 #14 H14 18 37 37 5 0 -0.160 0.000 0.000 7.000 0.000
O7 S6 #6 C9 #9 C10 32 18 37 37 0 -157.253 -0.343 -0.173 -0.965 -0.610
O7 S6 #6 C9 #9 C14 32 18 37 37 0 21.571 -0.733 -0.173 -0.965 -0.610
O8 S6 #6 C9 #9 C10 32 18 37 37 0 -21.571 -0.733 -0.173 -0.965 -0.610
O8 S6 #6 C9 #9 C14 32 18 37 37 0 157.252 -0.343 -0.173 -0.965 -0.610
C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.376 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.976 0.000 0.000 7.000 0.000
C9 C14 #14 C13 #13 C12 37 37 37 37 0 0.377 0.000 0.000 7.000 0.000
C9 C14 #14 C13 #13 H13 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000
C10 C9 #9 C14 #14 C13 37 37 37 37 0 -1.031 0.002 0.000 7.000 0.000
C10 C9 #9 C14 #14 H14 37 37 37 5 0 178.650 0.004 0.000 7.000 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 -0.267 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 C14 37 37 37 37 0 1.030 0.002 0.000 7.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.266 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.381 0.001 0.000 7.000 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.307 0.001 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.308 0.001 0.000 7.000 0.000
C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.381 0.001 0.000 7.000 0.000
C14 C9 #9 C10 #10 H10 37 37 37 5 0 -178.648 0.004 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.797 0.000 0.000 7.000 0.000
H2 C2 #2 C3 #3 H3 5 63 64 5 0 -0.027 0.000 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 64 64 5 0 0.001 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 64 63 5 0 0.026 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.340 0.000 0.000 7.000 0.000
H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.149 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 0.150 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.339 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -2.3950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
104.636 16.546 38.153 -21.607 90.804 -2.714
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S6 #6 C3 #3 3.859 -0.110 0.286 -0.396 -12.375 4.100 0.133
S6 #6 C4 #4 3.859 -0.110 0.286 -0.396 -12.375 4.100 0.133
O7 #7 C2 #2 3.803 -0.060 0.106 -0.166 12.672 3.955 0.064
O7 #7 C4 #4 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064
O7 #7 C5 #5 2.956 1.048 1.895 -0.847 16.241 3.955 0.064
O8 #8 C2 #2 2.956 1.048 1.895 -0.847 16.241 3.955 0.064
O8 #8 C3 #3 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064
O8 #8 C5 #5 3.803 -0.060 0.106 -0.166 12.672 3.955 0.064
C9 #9 C2 #2 3.491 0.183 0.629 -0.446 0.191 4.193 0.068
C9 #9 C3 #3 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068
C9 #9 C4 #4 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068
C9 #9 C5 #5 3.491 0.183 0.629 -0.446 0.191 4.193 0.068
C10 #10 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069
C10 #10 C2 #2 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068
C10 #10 C5 #5 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068
C10 #10 O7 #7 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064
C10 #10 O8 #8 2.976 0.959 1.769 -0.811 8.023 3.955 0.064
C11 #11 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069
C11 #11 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133
C11 #11 O8 #8 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064
C12 #12 S6 #6 4.551 -0.100 0.034 -0.134 -14.019 4.100 0.133
C12 #12 C9 #9 2.780 4.164 6.077 -1.914 0.119 4.193 0.068
C13 #13 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069
C13 #13 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133
C13 #13 O7 #7 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064
C13 #13 C10 #10 2.799 3.909 5.745 -1.836 1.967 4.193 0.068
C14 #14 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069
C14 #14 C2 #2 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068
C14 #14 C5 #5 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068
C14 #14 O7 #7 2.976 0.959 1.769 -0.811 8.024 3.955 0.064
C14 #14 O8 #8 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064
C14 #14 C11 #11 2.799 3.909 5.745 -1.836 1.967 4.193 0.068
H2 #15 C4 #4 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025
H2 #15 C5 #5 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025
H2 #15 S6 #6 2.941 0.275 0.710 -0.435 16.175 3.643 0.054
H2 #15 O8 #8 2.660 0.253 0.571 -0.318 -11.946 3.368 0.034
H2 #15 C9 #9 3.631 -0.023 0.043 -0.065 -0.122 3.793 0.025
H2 #15 C10 #10 3.610 -0.022 0.046 -0.068 -2.042 3.793 0.025
H3 #16 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028
H3 #16 C5 #5 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025
H3 #16 H2 #15 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022
H4 #17 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028
H4 #17 C2 #2 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025
H4 #17 H3 #16 2.716 -0.011 0.066 -0.077 2.026 2.970 0.022
H5 #18 C2 #2 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025
H5 #18 C3 #3 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025
H5 #18 S6 #6 2.941 0.275 0.710 -0.435 16.175 3.643 0.054
H5 #18 O7 #7 2.660 0.253 0.571 -0.318 -11.946 3.368 0.034
H5 #18 C9 #9 3.631 -0.023 0.043 -0.065 -0.122 3.793 0.025
H5 #18 C14 #14 3.610 -0.022 0.046 -0.068 -2.042 3.793 0.025
H5 #18 H4 #17 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022
H10 #19 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028
H10 #19 C2 #2 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025
H10 #19 S6 #6 2.899 0.354 0.831 -0.478 16.407 3.643 0.054
H10 #19 O8 #8 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034
H10 #19 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H10 #19 C13 #13 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H10 #19 C14 #14 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H10 #19 H2 #15 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022
H11 #20 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025
H11 #20 C13 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #20 C14 #14 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H11 #20 H10 #19 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H12 #21 C9 #9 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025
H12 #21 C10 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #21 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #21 H11 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H13 #22 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025
H13 #22 C10 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H13 #22 C11 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H13 #22 H12 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H14 #23 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028
H14 #23 C5 #5 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025
H14 #23 S6 #6 2.899 0.354 0.831 -0.478 16.407 3.643 0.054
H14 #23 O7 #7 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034
H14 #23 C10 #10 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H14 #23 C11 #11 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H14 #23 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H14 #23 H5 #18 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022
H14 #23 H13 #22 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DURDID
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 N1 #7 67 N2 #8 67
O1 #9 32 O2 #10 32 H21 #11 5 H41 #12 5
H42 #13 5 H43 #14 5 H51 #15 5 H52 #16 5
H53 #17 5 H61 #18 5 H62 #19 5 H63 #20 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR N1 #7 N2OX N2 #8 N2OX
O1 #9 OXN O2 #10 OXN H21 #11 HC H41 #12 HC
H42 #13 HC H43 #14 HC H51 #15 HC H52 #16 HC
H53 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.174 C2 #2 -0.288 C3 #3 0.237 C4 #4 0.138
C5 #5 0.000 C6 #6 0.000 N1 #7 0.534 N2 #8 0.669
O1 #9 -0.633 O2 #10 -0.633 H21 #11 0.150 H41 #12 0.000
H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000
H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000
O1 #9 0.000 O2 #10 0.000 H21 #11 0.000 H41 #12 0.000
H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000
H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 71.65295
Bond Stretching 0.90324
Angle Bending 11.79228
Out-of-Plane Bending 0.00000
Stretch-Bend 0.48000
Bond Torsion
Rotatable Bonds -1.66249
Ring Bonds -1.60564
Total Torsion -3.26813
Nonbonded
vdW Repulsion 23.12537
vdW Attraction -15.15801
Net vdW 7.96736
Electrostatic 53.77820
RMS gradient = 1.04E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 0 1.333 1.333 0.000 0.000 9.505
C1 #1 C4 #4 2 1 0 1.475 1.482 -0.007 0.018 4.539
C1 #1 N2 #8 2 67 1 1.442 1.432 0.010 0.036 4.685
C2 #2 C3 #3 2 1 0 1.501 1.482 0.019 0.109 4.539
C2 #2 H21 #11 2 5 0 1.082 1.083 -0.001 0.000 5.170
C3 #3 C5 #5 1 1 0 1.523 1.508 0.015 0.070 4.258
C3 #3 C6 #6 1 1 0 1.523 1.508 0.015 0.070 4.258
C3 #3 N1 #7 1 67 0 1.487 1.459 0.028 0.217 4.188
C4 #4 H41 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #4 H42 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #4 H43 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H51 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H52 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #5 H53 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H62 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H63 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
N1 #7 N2 #8 67 67 0 1.307 1.280 0.027 0.306 6.085
N1 #7 O1 #9 67 32 0 1.277 1.269 0.008 0.037 7.926
N2 #8 O2 #10 67 32 0 1.274 1.269 0.005 0.015 7.926
TOTAL BOND STRAIN ENERGY = 0.9032
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 2 2 1 0 134.087 122.141 11.946 1.927 0.672
C2 C1 #1 N2 2 2 67 1 108.402 112.136 -3.734 0.355 1.132
C4 C1 #1 N2 1 2 67 1 117.511 110.185 7.326 1.245 1.115
C1 C2 #2 C3 2 2 1 0 110.061 122.141 -12.080 2.331 0.672
C1 C2 #2 H21 2 2 5 0 125.415 121.004 4.411 0.221 0.535
C3 C2 #2 H21 1 2 5 0 124.524 120.108 4.416 0.185 0.446
C2 C3 #3 C5 2 1 1 0 112.787 109.445 3.342 0.176 0.736
C2 C3 #3 C6 2 1 1 0 112.786 109.445 3.341 0.176 0.736
C2 C3 #3 N1 2 1 67 0 100.929 104.687 -3.758 0.389 1.224
C5 C3 #3 C6 1 1 1 0 113.242 109.608 3.634 0.240 0.851
C5 C3 #3 N1 1 1 67 0 108.075 104.557 3.518 0.322 1.216
C6 C3 #3 N1 1 1 67 0 108.074 104.557 3.517 0.322 1.216
C1 C4 #4 H41 2 1 5 0 110.913 110.292 0.621 0.005 0.632
C1 C4 #4 H42 2 1 5 0 110.867 110.292 0.575 0.005 0.632
C1 C4 #4 H43 2 1 5 0 110.866 110.292 0.574 0.005 0.632
H41 C4 #4 H42 5 1 5 0 107.742 108.836 -1.094 0.014 0.516
H41 C4 #4 H43 5 1 5 0 107.742 108.836 -1.094 0.014 0.516
H42 C4 #4 H43 5 1 5 0 108.588 108.836 -0.248 0.001 0.516
C3 C5 #5 H51 1 1 5 0 111.385 110.549 0.836 0.010 0.636
C3 C5 #5 H52 1 1 5 0 111.746 110.549 1.197 0.020 0.636
C3 C5 #5 H53 1 1 5 0 110.931 110.549 0.382 0.002 0.636
H51 C5 #5 H52 5 1 5 0 107.192 108.836 -1.644 0.031 0.516
H51 C5 #5 H53 5 1 5 0 107.684 108.836 -1.152 0.015 0.516
H52 C5 #5 H53 5 1 5 0 107.699 108.836 -1.137 0.015 0.516
C3 C6 #6 H61 1 1 5 0 111.385 110.549 0.836 0.010 0.636
C3 C6 #6 H62 1 1 5 0 110.930 110.549 0.381 0.002 0.636
C3 C6 #6 H63 1 1 5 0 111.749 110.549 1.200 0.020 0.636
H61 C6 #6 H62 5 1 5 0 107.684 108.836 -1.152 0.015 0.516
H61 C6 #6 H63 5 1 5 0 107.191 108.836 -1.645 0.031 0.516
H62 C6 #6 H63 5 1 5 0 107.698 108.836 -1.138 0.015 0.516
C3 N1 #7 N2 1 67 67 0 110.927 111.574 -0.647 0.012 1.257
C3 N1 #7 O1 1 67 32 0 124.229 119.589 4.640 0.563 1.233
N2 N1 #7 O1 67 67 32 0 124.844 117.327 7.517 1.765 1.504
C1 N2 #8 N1 2 67 67 1 109.681 113.438 -3.757 0.391 1.231
C1 N2 #8 O2 2 67 32 1 127.659 126.320 1.339 0.044 1.118
N1 N2 #8 O2 67 67 32 0 122.660 117.327 5.333 0.903 1.504
TOTAL ANGLE STRAIN ENERGY = 11.7923
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 2 2 1 0 134.087 11.946 0.000 0.001 0.207
C4 C1 #1 C2 1 2 2 0 134.087 11.946 -0.007 -0.044 0.203
C2 C1 #1 N2 2 2 67 2 108.402 -3.734 0.000 -0.001 0.300
N2 C1 #1 C2 67 2 2 2 108.402 -3.734 0.010 -0.029 0.300
C4 C1 #1 N2 1 2 67 2 117.511 7.326 -0.007 -0.040 0.300
N2 C1 #1 C4 67 2 1 2 117.511 7.326 0.010 0.058 0.300
C1 C2 #2 C3 2 2 1 0 110.061 -12.080 0.000 -0.001 0.207
C3 C2 #2 C1 1 2 2 0 110.061 -12.080 0.019 -0.114 0.203
C1 C2 #2 H21 2 2 5 0 125.415 4.411 0.000 0.000 0.207
H21 C2 #2 C1 5 2 2 0 125.415 4.411 -0.001 -0.002 0.157
C3 C2 #2 H21 1 2 5 0 124.524 4.416 0.019 0.044 0.215
H21 C2 #2 C3 5 2 1 0 124.524 4.416 -0.001 -0.002 0.128
C2 C3 #3 C5 2 1 1 0 112.787 3.342 0.019 0.031 0.197
C5 C3 #3 C2 1 1 2 0 112.787 3.342 0.015 0.018 0.136
C2 C3 #3 C6 2 1 1 0 112.786 3.341 0.019 0.031 0.197
C6 C3 #3 C2 1 1 2 0 112.786 3.341 0.015 0.018 0.136
C2 C3 #3 N1 2 1 67 0 100.929 -3.758 0.019 -0.053 0.300
N1 C3 #3 C2 67 1 2 0 100.929 -3.758 0.028 -0.078 0.300
C5 C3 #3 C6 1 1 1 0 113.242 3.634 0.015 0.029 0.206
C6 C3 #3 C5 1 1 1 0 113.242 3.634 0.015 0.029 0.206
C5 C3 #3 N1 1 1 67 0 108.075 3.518 0.015 0.041 0.300
N1 C3 #3 C5 67 1 1 0 108.075 3.518 0.028 0.073 0.300
C6 C3 #3 N1 1 1 67 0 108.074 3.517 0.015 0.041 0.300
N1 C3 #3 C6 67 1 1 0 108.074 3.517 0.028 0.073 0.300
C1 C4 #4 H41 2 1 5 0 110.913 0.621 -0.007 -0.003 0.234
H41 C4 #4 C1 5 1 2 0 110.913 0.621 0.002 0.000 0.088
C1 C4 #4 H42 2 1 5 0 110.867 0.575 -0.007 -0.002 0.234
H42 C4 #4 C1 5 1 2 0 110.867 0.575 0.002 0.000 0.088
C1 C4 #4 H43 2 1 5 0 110.866 0.574 -0.007 -0.002 0.234
H43 C4 #4 C1 5 1 2 0 110.866 0.574 0.002 0.000 0.088
H41 C4 #4 H42 5 1 5 0 107.742 -1.094 0.002 -0.001 0.115
H42 C4 #4 H41 5 1 5 0 107.742 -1.094 0.002 0.000 0.115
H41 C4 #4 H43 5 1 5 0 107.742 -1.094 0.002 -0.001 0.115
H43 C4 #4 H41 5 1 5 0 107.742 -1.094 0.002 0.000 0.115
H42 C4 #4 H43 5 1 5 0 108.588 -0.248 0.002 0.000 0.115
H43 C4 #4 H42 5 1 5 0 108.588 -0.248 0.002 0.000 0.115
C3 C5 #5 H51 1 1 5 0 111.385 0.836 0.015 0.007 0.227
H51 C5 #5 C3 5 1 1 0 111.385 0.836 0.003 0.000 0.070
C3 C5 #5 H52 1 1 5 0 111.746 1.197 0.015 0.011 0.227
H52 C5 #5 C3 5 1 1 0 111.746 1.197 0.004 0.001 0.070
C3 C5 #5 H53 1 1 5 0 110.931 0.382 0.015 0.003 0.227
H53 C5 #5 C3 5 1 1 0 110.931 0.382 0.003 0.000 0.070
H51 C5 #5 H52 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115
H51 C5 #5 H53 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H53 C5 #5 H51 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H52 C5 #5 H53 5 1 5 0 107.699 -1.137 0.004 -0.001 0.115
H53 C5 #5 H52 5 1 5 0 107.699 -1.137 0.003 -0.001 0.115
C3 C6 #6 H61 1 1 5 0 111.385 0.836 0.015 0.007 0.227
H61 C6 #6 C3 5 1 1 0 111.385 0.836 0.003 0.000 0.070
C3 C6 #6 H62 1 1 5 0 110.930 0.381 0.015 0.003 0.227
H62 C6 #6 C3 5 1 1 0 110.930 0.381 0.003 0.000 0.070
C3 C6 #6 H63 1 1 5 0 111.749 1.200 0.015 0.011 0.227
H63 C6 #6 C3 5 1 1 0 111.749 1.200 0.004 0.001 0.070
H61 C6 #6 H62 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H61 C6 #6 H63 5 1 5 0 107.191 -1.645 0.003 -0.001 0.115
H63 C6 #6 H61 5 1 5 0 107.191 -1.645 0.004 -0.002 0.115
H62 C6 #6 H63 5 1 5 0 107.698 -1.138 0.003 -0.001 0.115
H63 C6 #6 H62 5 1 5 0 107.698 -1.138 0.004 -0.001 0.115
C3 N1 #7 N2 1 67 67 0 110.927 -0.647 0.028 -0.013 0.300
N2 N1 #7 C3 67 67 1 0 110.927 -0.647 0.027 -0.013 0.300
C3 N1 #7 O1 1 67 32 0 124.229 4.640 0.028 0.097 0.300
O1 N1 #7 C3 32 67 1 0 124.229 4.640 0.008 0.028 0.300
N2 N1 #7 O1 67 67 32 0 124.844 7.517 0.027 0.154 0.300
O1 N1 #7 N2 32 67 67 0 124.844 7.517 0.008 0.046 0.300
C1 N2 #8 N1 2 67 67 1 109.681 -3.757 0.010 -0.030 0.300
N1 N2 #8 C1 67 67 2 1 109.681 -3.757 0.027 -0.077 0.300
C1 N2 #8 O2 2 67 32 1 127.659 1.339 0.010 0.011 0.300
O2 N2 #8 C1 32 67 2 1 127.659 1.339 0.005 0.005 0.300
N1 N2 #8 O2 67 67 32 0 122.660 5.333 0.027 0.109 0.300
O2 N2 #8 N1 32 67 67 0 122.660 5.333 0.005 0.021 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4800
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C4 N2 #8 2 2 1 67 0.000 0.000 0.020
C2 C1 N2 C4 #4 2 2 67 1 0.000 0.000 0.020
C4 C1 N2 C2 #2 1 2 67 2 0.000 0.000 0.020
C1 C2 C3 H21 #11 2 2 1 5 0.000 0.000 0.013
C1 C2 H21 C3 #3 2 2 5 1 0.000 0.000 0.013
C3 C2 H21 C1 #1 1 2 5 2 0.000 0.000 0.013
C3 N1 N2 O1 #9 1 67 67 32 0.000 0.000 0.070
C3 N1 O1 N2 #8 1 67 32 67 0.000 0.000 0.070
N2 N1 O1 C3 #3 67 67 32 1 0.000 0.000 0.070
C1 N2 N1 O2 #10 2 67 67 32 0.000 0.000 0.070
C1 N2 O2 N1 #7 2 67 32 67 0.000 0.000 0.070
N1 N2 O2 C1 #1 67 67 32 2 0.000 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C5 2 2 1 1 0 -115.078 -0.537 -0.494 0.274 -0.630
C1 C2 #2 C3 #3 C6 2 2 1 1 0 115.077 -0.537 -0.494 0.274 -0.630
C1 C2 #2 C3 #3 N1 2 2 1 67 5 0.000 -0.650 0.000 0.000 -0.650
C1 N2 #8 N1 #7 C3 2 67 67 1 5 0.000 0.000 0.000 12.000 0.000
C1 N2 #8 N1 #7 O1 2 67 67 32 0 179.999 0.000 0.000 12.000 0.000
C2 C1 #1 C4 #4 H41 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C2 C1 #1 C4 #4 H42 2 2 1 5 0 119.655 -0.718 0.501 -0.410 -0.535
C2 C1 #1 C4 #4 H43 2 2 1 5 0 -119.655 -0.718 0.501 -0.410 -0.535
C2 C1 #1 N2 #8 N1 2 2 67 67 1 0.000 0.000 0.000 1.800 0.000
C2 C1 #1 N2 #8 O2 2 2 67 32 1 180.000 0.000 0.000 1.800 0.000
C2 C3 #3 C5 #5 H51 2 1 1 5 0 174.362 0.000 0.321 -0.411 0.144
C2 C3 #3 C5 #5 H52 2 1 1 5 0 54.498 -0.016 0.321 -0.411 0.144
C2 C3 #3 C5 #5 H53 2 1 1 5 0 -65.701 -0.112 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H61 2 1 1 5 0 -174.364 0.000 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H62 2 1 1 5 0 65.699 -0.112 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H63 2 1 1 5 0 -54.499 -0.016 0.321 -0.411 0.144
C2 C3 #3 N1 #7 N2 2 1 67 67 5 0.000 0.000 0.000 0.000 0.000
C2 C3 #3 N1 #7 O1 2 1 67 32 0 -179.999 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 C4 1 2 2 1 0 -180.000 0.000 -0.403 12.000 0.000
C3 C2 #2 C1 #1 N2 1 2 2 67 5 0.000 0.000 0.000 12.000 0.000
C3 N1 #7 N2 #8 O2 1 67 67 32 0 -180.000 0.000 0.000 12.000 0.000
C4 C1 #1 C2 #2 H21 1 2 2 5 0 0.000 0.000 0.000 12.000 0.000
C4 C1 #1 N2 #8 N1 1 2 67 67 1 180.000 0.000 0.000 1.800 0.000
C4 C1 #1 N2 #8 O2 1 2 67 32 1 0.000 0.000 0.000 1.800 0.000
C5 C3 #3 C2 #2 H21 1 1 2 5 0 64.923 0.059 0.075 0.000 0.358
C5 C3 #3 C6 #6 H61 1 1 1 5 0 56.023 0.068 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H62 1 1 1 5 0 -63.914 -0.045 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H63 1 1 1 5 0 175.888 0.001 0.639 -0.630 0.264
C5 C3 #3 N1 #7 N2 1 1 67 67 0 118.551 0.000 0.000 0.000 0.000
C5 C3 #3 N1 #7 O1 1 1 67 32 0 -61.448 0.000 0.000 0.000 0.000
C6 C3 #3 C2 #2 H21 1 1 2 5 0 -64.923 0.059 0.075 0.000 0.358
C6 C3 #3 C5 #5 H51 1 1 1 5 0 -56.026 0.068 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H52 1 1 1 5 0 -175.890 0.001 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H53 1 1 1 5 0 63.911 -0.045 0.639 -0.630 0.264
C6 C3 #3 N1 #7 N2 1 1 67 67 0 -118.550 0.000 0.000 0.000 0.000
C6 C3 #3 N1 #7 O1 1 1 67 32 0 61.450 0.000 0.000 0.000 0.000
N1 C3 #3 C2 #2 H21 67 1 2 5 0 -180.000 0.000 0.000 0.000 0.000
N1 C3 #3 C5 #5 H51 67 1 1 5 0 63.666 0.003 0.000 0.000 0.300
N1 C3 #3 C5 #5 H52 67 1 1 5 0 -56.198 0.003 0.000 0.000 0.300
N1 C3 #3 C5 #5 H53 67 1 1 5 0 -176.397 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H61 67 1 1 5 0 -63.669 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H62 67 1 1 5 0 176.394 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H63 67 1 1 5 0 56.196 0.003 0.000 0.000 0.300
N2 C1 #1 C2 #2 H21 67 2 2 5 0 180.000 0.000 0.000 12.000 0.000
N2 C1 #1 C4 #4 H41 67 2 1 5 2 -180.000 0.000 0.000 0.000 0.000
N2 C1 #1 C4 #4 H42 67 2 1 5 2 -60.345 0.000 0.000 0.000 0.000
N2 C1 #1 C4 #4 H43 67 2 1 5 2 60.345 0.000 0.000 0.000 0.000
O1 N1 #7 N2 #8 O2 32 67 67 32 0 -0.001 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -3.2681
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.083 7.967 23.125 -15.158 53.778 -1.662
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C3 #3 3.789 -0.064 0.111 -0.174 2.127 3.938 0.068
C5 #5 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
C6 #6 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
N1 #7 C4 #4 3.608 -0.048 0.180 -0.228 5.024 3.891 0.070
N2 #8 C5 #5 3.341 0.077 0.452 -0.375 0.000 3.891 0.070
N2 #8 C6 #6 3.341 0.077 0.452 -0.375 0.000 3.891 0.070
O1 #9 C1 #1 3.486 0.015 0.307 -0.293 7.766 3.955 0.064
O1 #9 C2 #2 3.549 -0.012 0.248 -0.261 12.625 3.955 0.064
O1 #9 C5 #5 2.987 0.538 1.190 -0.653 0.000 3.795 0.069
O1 #9 C6 #6 2.987 0.538 1.190 -0.653 0.000 3.795 0.069
O2 #10 C2 #2 3.486 0.015 0.308 -0.293 12.851 3.955 0.064
O2 #10 C3 #3 3.527 -0.049 0.174 -0.223 -10.455 3.795 0.069
O2 #10 C4 #4 2.918 0.765 1.524 -0.759 -7.342 3.795 0.069
O2 #10 O1 #9 2.725 1.134 2.095 -0.961 35.967 3.620 0.076
H21 #11 C4 #4 2.991 0.079 0.265 -0.187 1.698 3.599 0.028
H21 #11 C5 #5 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H21 #11 C6 #6 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H21 #11 N1 #7 3.357 -0.027 0.057 -0.084 5.856 3.526 0.030
H21 #11 N2 #8 3.301 -0.024 0.070 -0.094 7.457 3.526 0.030
H41 #12 C2 #2 2.794 0.482 0.837 -0.355 0.000 3.793 0.025
H41 #12 N2 #8 3.422 -0.029 0.045 -0.074 0.000 3.526 0.030
H41 #12 H21 #11 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022
H42 #13 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H42 #13 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030
H42 #13 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034
H43 #14 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H43 #14 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030
H43 #14 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034
H51 #15 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025
H51 #15 C6 #6 2.789 0.278 0.571 -0.294 0.000 3.599 0.028
H51 #15 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030
H51 #15 O1 #9 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H52 #16 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025
H52 #16 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H52 #16 C6 #6 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H52 #16 N1 #7 2.674 0.410 0.775 -0.366 0.000 3.526 0.030
H52 #16 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030
H52 #16 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034
H53 #17 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H53 #17 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025
H53 #17 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H53 #17 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030
H53 #17 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022
H61 #18 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025
H61 #18 C5 #5 2.789 0.278 0.571 -0.294 0.000 3.599 0.028
H61 #18 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030
H61 #18 O1 #9 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H61 #18 H51 #15 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
H62 #19 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H62 #19 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025
H62 #19 C5 #5 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H62 #19 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030
H62 #19 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022
H62 #19 H53 #17 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022
H63 #20 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025
H63 #20 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H63 #20 C5 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H63 #20 N1 #7 2.674 0.410 0.775 -0.366 0.000 3.526 0.030
H63 #20 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030
H63 #20 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUTHIJ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 14
PI PAIR ON O OR S 13
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 16
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37
C6 #5 37 C7 #6 37 C9 #7 1 C10 #8 1
C11 #9 57 C13 #10 1 C14 #11 1 C17 #12 1
O1 #13 6 O8 #14 6 O16 #15 6 N12 #16 55
N15 #17 55 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H91 #22 5 H92 #23 5 H12 #24 36
H131 #25 5 H132 #26 5 H141 #27 5 H142 #28 5
H15 #29 36 H171 #30 5 H172 #31 5 H173 #32 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB
C6 #5 CB C7 #6 CB C9 #7 CR C10 #8 CR
C11 #9 CNN+ C13 #10 CR C14 #11 CR C17 #12 CR
O1 #13 OC=C O8 #14 OC=C O16 #15 OR N12 #16 NCN+
N15 #17 NCN+ H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H91 #22 HC H92 #23 HC H12 #24 HNN+
H131 #25 HC H132 #26 HC H141 #27 HC H142 #28 HC
H15 #29 HNN+ H171 #30 HC H172 #31 HC H173 #32 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.083 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150
C6 #5 -0.150 C7 #6 0.083 C9 #7 0.280 C10 #8 0.665
C11 #9 0.604 C13 #10 0.489 C14 #11 0.489 C17 #12 0.280
O1 #13 -0.363 O8 #14 -0.363 O16 #15 -0.560 N12 #16 -0.794
N15 #17 -0.794 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150
H6 #21 0.150 H91 #22 0.000 H92 #23 0.000 H12 #24 0.450
H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000
H15 #29 0.450 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 C9 #7 0.000 C10 #8 0.000
C11 #9 0.000 C13 #10 0.000 C14 #11 0.000 C17 #12 0.000
O1 #13 0.000 O8 #14 0.000 O16 #15 0.000 N12 #16 0.500
N15 #17 0.500 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H91 #22 0.000 H92 #23 0.000 H12 #24 0.000
H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000
H15 #29 0.000 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 136.91955
Bond Stretching 3.11351
Angle Bending 18.50936
Out-of-Plane Bending 0.02842
Stretch-Bend 0.39696
Bond Torsion
Rotatable Bonds 1.80051
Ring Bonds 7.03555
Total Torsion 8.83606
Nonbonded
vdW Repulsion 59.42886
vdW Attraction -32.50368
Net vdW 26.92518
Electrostatic 79.11005
RMS gradient = 1.78E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 37 37 0 1.394 1.374 0.020 0.161 5.573
C2 #1 C7 #6 37 37 0 1.397 1.374 0.023 0.203 5.573
C2 #1 O1 #13 37 6 0 1.370 1.376 -0.006 0.015 5.614
C3 #2 C4 #3 37 37 0 1.396 1.374 0.022 0.181 5.573
C3 #2 H3 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C4 #3 C5 #4 37 37 0 1.395 1.374 0.021 0.172 5.573
C4 #3 H4 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #4 C6 #5 37 37 0 1.395 1.374 0.021 0.173 5.573
C5 #4 H5 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #5 C7 #6 37 37 0 1.393 1.374 0.019 0.141 5.573
C6 #5 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #6 O8 #14 37 6 0 1.368 1.376 -0.008 0.024 5.614
C9 #7 C10 #8 1 1 0 1.539 1.508 0.031 0.278 4.258
C9 #7 O8 #14 1 6 0 1.430 1.418 0.012 0.050 5.047
C9 #7 H91 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #7 H92 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
C10 #8 C11 #9 1 57 0 1.513 1.461 0.052 0.815 4.669
C10 #8 O1 #13 1 6 0 1.437 1.418 0.019 0.132 5.047
C10 #8 O16 #15 1 6 0 1.443 1.418 0.025 0.220 5.047
C11 #9 N12 #16 57 55 0 1.324 1.319 0.005 0.011 7.227
C11 #9 N15 #17 57 55 0 1.323 1.319 0.004 0.009 7.227
C13 #10 C14 #11 1 1 0 1.541 1.508 0.033 0.312 4.258
C13 #10 N12 #16 1 55 0 1.469 1.454 0.015 0.074 4.646
C13 #10 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #10 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #11 N15 #17 1 55 0 1.470 1.454 0.016 0.086 4.646
C14 #11 H141 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #11 H142 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #12 O16 #15 1 6 0 1.423 1.418 0.005 0.009 5.047
C17 #12 H171 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #12 H172 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #12 H173 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
N12 #16 H12 #24 55 36 0 1.019 1.014 0.005 0.010 6.744
N15 #17 H15 #29 55 36 0 1.018 1.014 0.004 0.007 6.744
TOTAL BOND STRAIN ENERGY = 3.1135
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 C7 37 37 37 0 120.030 119.977 0.053 0.000 0.669
C3 C2 #1 O1 37 37 6 0 116.458 116.495 -0.037 0.000 0.968
C7 C2 #1 O1 37 37 6 0 123.513 116.495 7.018 0.994 0.968
C2 C3 #2 C4 37 37 37 0 119.850 119.977 -0.127 0.000 0.669
C2 C3 #2 H3 37 37 5 0 120.655 120.571 0.084 0.000 0.563
C4 C3 #2 H3 37 37 5 0 119.488 120.571 -1.083 0.015 0.563
C3 C4 #3 C5 37 37 37 0 120.067 119.977 0.090 0.000 0.669
C3 C4 #3 H4 37 37 5 0 120.124 120.571 -0.447 0.002 0.563
C5 C4 #3 H4 37 37 5 0 119.807 120.571 -0.764 0.007 0.563
C4 C5 #4 C6 37 37 37 0 120.059 119.977 0.082 0.000 0.669
C4 C5 #4 H5 37 37 5 0 120.021 120.571 -0.550 0.004 0.563
C6 C5 #4 H5 37 37 5 0 119.919 120.571 -0.652 0.005 0.563
C5 C6 #5 C7 37 37 37 0 119.894 119.977 -0.083 0.000 0.669
C5 C6 #5 H6 37 37 5 0 119.893 120.571 -0.678 0.006 0.563
C7 C6 #5 H6 37 37 5 0 120.211 120.571 -0.360 0.002 0.563
C2 C7 #6 C6 37 37 37 0 120.074 119.977 0.097 0.000 0.669
C2 C7 #6 O8 37 37 6 0 123.354 116.495 6.859 0.950 0.968
C6 C7 #6 O8 37 37 6 0 116.571 116.495 0.076 0.000 0.968
C10 C9 #7 O8 1 1 6 0 112.146 108.133 4.013 0.340 0.992
C10 C9 #7 H91 1 1 5 0 110.466 110.549 -0.083 0.000 0.636
C10 C9 #7 H92 1 1 5 0 111.359 110.549 0.810 0.009 0.636
O8 C9 #7 H91 6 1 5 0 106.867 108.577 -1.710 0.051 0.781
O8 C9 #7 H92 6 1 5 0 108.074 108.577 -0.503 0.004 0.781
H91 C9 #7 H92 5 1 5 0 107.719 108.836 -1.117 0.014 0.516
C9 C10 #8 C11 1 1 57 0 107.044 109.900 -2.856 0.185 1.012
C9 C10 #8 O1 1 1 6 0 110.478 108.133 2.345 0.118 0.992
C9 C10 #8 O16 1 1 6 0 108.862 108.133 0.729 0.012 0.992
C11 C10 #8 O1 57 1 6 0 107.640 108.467 -0.827 0.020 1.308
C11 C10 #8 O16 57 1 6 0 108.017 108.467 -0.450 0.006 1.308
O1 C10 #8 O16 6 1 6 0 114.508 111.368 3.140 0.244 1.156
C10 C11 #9 N12 1 57 55 0 122.977 117.865 5.112 0.562 1.017
C10 C11 #9 N15 1 57 55 0 123.729 117.865 5.864 0.735 1.017
N12 C11 #9 N15 55 57 55 0 113.279 126.476 -13.197 3.565 0.855
C14 C13 #10 N12 1 1 55 0 103.147 107.604 -4.457 0.516 1.150
C14 C13 #10 H131 1 1 5 0 112.033 110.549 1.484 0.030 0.636
C14 C13 #10 H132 1 1 5 0 111.993 110.549 1.444 0.029 0.636
N12 C13 #10 H131 55 1 5 0 109.594 108.507 1.087 0.022 0.861
N12 C13 #10 H132 55 1 5 0 109.577 108.507 1.070 0.021 0.861
H131 C13 #10 H132 5 1 5 0 110.252 108.836 1.416 0.022 0.516
C13 C14 #11 N15 1 1 55 0 103.198 107.604 -4.406 0.504 1.150
C13 C14 #11 H141 1 1 5 0 112.035 110.549 1.486 0.030 0.636
C13 C14 #11 H142 1 1 5 0 111.997 110.549 1.448 0.029 0.636
N15 C14 #11 H141 55 1 5 0 109.563 108.507 1.056 0.021 0.861
N15 C14 #11 H142 55 1 5 0 109.553 108.507 1.046 0.020 0.861
H141 C14 #11 H142 5 1 5 0 110.251 108.836 1.415 0.022 0.516
O16 C17 #12 H171 6 1 5 0 111.167 108.577 2.590 0.113 0.781
O16 C17 #12 H172 6 1 5 0 110.689 108.577 2.112 0.075 0.781
O16 C17 #12 H173 6 1 5 0 108.029 108.577 -0.548 0.005 0.781
H171 C17 #12 H172 5 1 5 0 110.338 108.836 1.502 0.025 0.516
H171 C17 #12 H173 5 1 5 0 108.460 108.836 -0.376 0.002 0.516
H172 C17 #12 H173 5 1 5 0 108.048 108.836 -0.788 0.007 0.516
C2 O1 #13 C10 37 6 1 0 112.867 102.846 10.021 2.201 1.075
C7 O8 #14 C9 37 6 1 0 111.645 102.846 8.799 1.713 1.075
C10 O16 #15 C17 1 6 1 0 114.020 106.926 7.094 1.255 1.197
C11 N12 #16 C13 57 55 1 0 110.229 120.606 -10.377 1.901 0.751
C11 N12 #16 H12 57 55 36 0 119.620 119.499 0.121 0.000 0.663
C13 N12 #16 H12 1 55 36 0 130.076 126.448 3.628 0.086 0.307
C11 N15 #17 C14 57 55 1 0 110.146 120.606 -10.460 1.933 0.751
C11 N15 #17 H15 57 55 36 0 120.129 119.499 0.630 0.006 0.663
C14 N15 #17 H15 1 55 36 0 129.653 126.448 3.205 0.068 0.307
TOTAL ANGLE STRAIN ENERGY = 18.5094
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 C7 37 37 37 0 120.030 0.053 0.020 -0.001 -0.411
C7 C2 #1 C3 37 37 37 0 120.030 0.053 0.023 -0.001 -0.411
C3 C2 #1 O1 37 37 6 0 116.458 -0.037 0.020 -0.001 0.339
O1 C2 #1 C3 6 37 37 0 116.458 -0.037 -0.006 0.000 0.830
C7 C2 #1 O1 37 37 6 0 123.513 7.018 0.023 0.137 0.339
O1 C2 #1 C7 6 37 37 0 123.513 7.018 -0.006 -0.089 0.830
C2 C3 #2 C4 37 37 37 0 119.850 -0.127 0.020 0.003 -0.411
C4 C3 #2 C2 37 37 37 0 119.850 -0.127 0.022 0.003 -0.411
C2 C3 #2 H3 37 37 5 0 120.655 0.084 0.020 0.001 0.250
H3 C3 #2 C2 5 37 37 0 120.655 0.084 0.003 0.000 0.279
C4 C3 #2 H3 37 37 5 0 119.488 -1.083 0.022 -0.015 0.250
H3 C3 #2 C4 5 37 37 0 119.488 -1.083 0.003 -0.002 0.279
C3 C4 #3 C5 37 37 37 0 120.067 0.090 0.022 -0.002 -0.411
C5 C4 #3 C3 37 37 37 0 120.067 0.090 0.021 -0.002 -0.411
C3 C4 #3 H4 37 37 5 0 120.124 -0.447 0.022 -0.006 0.250
H4 C4 #3 C3 5 37 37 0 120.124 -0.447 0.004 -0.001 0.279
C5 C4 #3 H4 37 37 5 0 119.807 -0.764 0.021 -0.010 0.250
H4 C4 #3 C5 5 37 37 0 119.807 -0.764 0.004 -0.002 0.279
C4 C5 #4 C6 37 37 37 0 120.059 0.082 0.021 -0.002 -0.411
C6 C5 #4 C4 37 37 37 0 120.059 0.082 0.021 -0.002 -0.411
C4 C5 #4 H5 37 37 5 0 120.021 -0.550 0.021 -0.007 0.250
H5 C5 #4 C4 5 37 37 0 120.021 -0.550 0.004 -0.002 0.279
C6 C5 #4 H5 37 37 5 0 119.919 -0.652 0.021 -0.009 0.250
H5 C5 #4 C6 5 37 37 0 119.919 -0.652 0.004 -0.002 0.279
C5 C6 #5 C7 37 37 37 0 119.894 -0.083 0.021 0.002 -0.411
C7 C6 #5 C5 37 37 37 0 119.894 -0.083 0.019 0.002 -0.411
C5 C6 #5 H6 37 37 5 0 119.893 -0.678 0.021 -0.009 0.250
H6 C6 #5 C5 5 37 37 0 119.893 -0.678 0.003 -0.002 0.279
C7 C6 #5 H6 37 37 5 0 120.211 -0.360 0.019 -0.004 0.250
H6 C6 #5 C7 5 37 37 0 120.211 -0.360 0.003 -0.001 0.279
C2 C7 #6 C6 37 37 37 0 120.074 0.097 0.023 -0.002 -0.411
C6 C7 #6 C2 37 37 37 0 120.074 0.097 0.019 -0.002 -0.411
C2 C7 #6 O8 37 37 6 0 123.354 6.859 0.023 0.134 0.339
O8 C7 #6 C2 6 37 37 0 123.354 6.859 -0.008 -0.110 0.830
C6 C7 #6 O8 37 37 6 0 116.571 0.076 0.019 0.001 0.339
O8 C7 #6 C6 6 37 37 0 116.571 0.076 -0.008 -0.001 0.830
C10 C9 #7 O8 1 1 6 0 112.146 4.013 0.031 0.054 0.173
O8 C9 #7 C10 6 1 1 0 112.146 4.013 0.012 0.050 0.417
C10 C9 #7 H91 1 1 5 0 110.466 -0.083 0.031 -0.001 0.227
H91 C9 #7 C10 5 1 1 0 110.466 -0.083 0.003 0.000 0.070
C10 C9 #7 H92 1 1 5 0 111.359 0.810 0.031 0.014 0.227
H92 C9 #7 C10 5 1 1 0 111.359 0.810 0.005 0.001 0.070
O8 C9 #7 H91 6 1 5 0 106.867 -1.710 0.012 -0.022 0.436
H91 C9 #7 O8 5 1 6 0 106.867 -1.710 0.003 0.000 0.013
O8 C9 #7 H92 6 1 5 0 108.074 -0.503 0.012 -0.007 0.436
H92 C9 #7 O8 5 1 6 0 108.074 -0.503 0.005 0.000 0.013
H91 C9 #7 H92 5 1 5 0 107.719 -1.117 0.003 -0.001 0.115
H92 C9 #7 H91 5 1 5 0 107.719 -1.117 0.005 -0.002 0.115
C9 C10 #8 C11 1 1 57 0 107.044 -2.856 0.031 -0.067 0.300
C11 C10 #8 C9 57 1 1 0 107.044 -2.856 0.052 -0.112 0.300
C9 C10 #8 O1 1 1 6 0 110.478 2.345 0.031 0.032 0.173
O1 C10 #8 C9 6 1 1 0 110.478 2.345 0.019 0.048 0.417
C9 C10 #8 O16 1 1 6 0 108.862 0.729 0.031 0.010 0.173
O16 C10 #8 C9 6 1 1 0 108.862 0.729 0.025 0.019 0.417
C11 C10 #8 O1 57 1 6 0 107.640 -0.827 0.052 -0.032 0.300
O1 C10 #8 C11 6 1 57 0 107.640 -0.827 0.019 -0.012 0.300
C11 C10 #8 O16 57 1 6 0 108.017 -0.450 0.052 -0.018 0.300
O16 C10 #8 C11 6 1 57 0 108.017 -0.450 0.025 -0.009 0.300
O1 C10 #8 O16 6 1 6 0 114.508 3.140 0.019 0.049 0.320
O16 C10 #8 O1 6 1 6 0 114.508 3.140 0.025 0.064 0.320
C10 C11 #9 N12 1 57 55 0 122.977 5.112 0.052 0.200 0.300
N12 C11 #9 C10 55 57 1 0 122.977 5.112 0.005 0.018 0.300
C10 C11 #9 N15 1 57 55 0 123.729 5.864 0.052 0.229 0.300
N15 C11 #9 C10 55 57 1 0 123.729 5.864 0.004 0.019 0.300
N12 C11 #9 N15 55 57 55 0 113.279 -13.197 0.005 -0.020 0.125
N15 C11 #9 N12 55 57 55 0 113.279 -13.197 0.004 -0.018 0.125
C14 C13 #10 N12 1 1 55 0 103.147 -4.457 0.033 -0.111 0.300
N12 C13 #10 C14 55 1 1 0 103.147 -4.457 0.015 -0.051 0.300
C14 C13 #10 H131 1 1 5 0 112.033 1.484 0.033 0.028 0.227
H131 C13 #10 C14 5 1 1 0 112.033 1.484 0.000 0.000 0.070
C14 C13 #10 H132 1 1 5 0 111.993 1.444 0.033 0.027 0.227
H132 C13 #10 C14 5 1 1 0 111.993 1.444 0.000 0.000 0.070
N12 C13 #10 H131 55 1 5 0 109.594 1.087 0.015 0.016 0.397
H131 C13 #10 N12 5 1 55 0 109.594 1.087 0.000 0.000 0.030
N12 C13 #10 H132 55 1 5 0 109.577 1.070 0.015 0.016 0.397
H132 C13 #10 N12 5 1 55 0 109.577 1.070 0.000 0.000 0.030
H131 C13 #10 H132 5 1 5 0 110.252 1.416 0.000 0.000 0.115
H132 C13 #10 H131 5 1 5 0 110.252 1.416 0.000 0.000 0.115
C13 C14 #11 N15 1 1 55 0 103.198 -4.406 0.033 -0.109 0.300
N15 C14 #11 C13 55 1 1 0 103.198 -4.406 0.016 -0.054 0.300
C13 C14 #11 H141 1 1 5 0 112.035 1.486 0.033 0.028 0.227
H141 C14 #11 C13 5 1 1 0 112.035 1.486 0.000 0.000 0.070
C13 C14 #11 H142 1 1 5 0 111.997 1.448 0.033 0.027 0.227
H142 C14 #11 C13 5 1 1 0 111.997 1.448 0.000 0.000 0.070
N15 C14 #11 H141 55 1 5 0 109.563 1.056 0.016 0.017 0.397
H141 C14 #11 N15 5 1 55 0 109.563 1.056 0.000 0.000 0.030
N15 C14 #11 H142 55 1 5 0 109.553 1.046 0.016 0.017 0.397
H142 C14 #11 N15 5 1 55 0 109.553 1.046 0.000 0.000 0.030
H141 C14 #11 H142 5 1 5 0 110.251 1.415 0.000 0.000 0.115
H142 C14 #11 H141 5 1 5 0 110.251 1.415 0.000 0.000 0.115
O16 C17 #12 H171 6 1 5 0 111.167 2.590 0.005 0.014 0.436
H171 C17 #12 O16 5 1 6 0 111.167 2.590 0.001 0.000 0.013
O16 C17 #12 H172 6 1 5 0 110.689 2.112 0.005 0.012 0.436
H172 C17 #12 O16 5 1 6 0 110.689 2.112 0.000 0.000 0.013
O16 C17 #12 H173 6 1 5 0 108.029 -0.548 0.005 -0.003 0.436
H173 C17 #12 O16 5 1 6 0 108.029 -0.548 0.000 0.000 0.013
H171 C17 #12 H172 5 1 5 0 110.338 1.502 0.001 0.000 0.115
H172 C17 #12 H171 5 1 5 0 110.338 1.502 0.000 0.000 0.115
H171 C17 #12 H173 5 1 5 0 108.460 -0.376 0.001 0.000 0.115
H173 C17 #12 H171 5 1 5 0 108.460 -0.376 0.000 0.000 0.115
H172 C17 #12 H173 5 1 5 0 108.048 -0.788 0.000 0.000 0.115
H173 C17 #12 H172 5 1 5 0 108.048 -0.788 0.000 0.000 0.115
C2 O1 #13 C10 37 6 1 0 112.867 10.021 -0.006 -0.058 0.375
C10 O1 #13 C2 1 6 37 0 112.867 10.021 0.019 0.080 0.163
C7 O8 #14 C9 37 6 1 0 111.645 8.799 -0.008 -0.064 0.375
C9 O8 #14 C7 1 6 37 0 111.645 8.799 0.012 0.043 0.163
C10 O16 #15 C17 1 6 1 0 114.020 7.094 0.025 0.139 0.309
C17 O16 #15 C10 1 6 1 0 114.020 7.094 0.005 0.028 0.309
C11 N12 #16 C13 57 55 1 0 110.229 -10.377 0.005 -0.026 0.211
C13 N12 #16 C11 1 55 57 0 110.229 -10.377 0.015 -0.065 0.166
C11 N12 #16 H12 57 55 36 0 119.620 0.121 0.005 0.000 0.080
H12 N12 #16 C11 36 55 57 0 119.620 0.121 0.005 0.000 0.093
C13 N12 #16 H12 1 55 36 0 130.076 3.628 0.015 0.026 0.189
H12 N12 #16 C13 36 55 1 0 130.076 3.628 0.005 0.001 0.033
C11 N15 #17 C14 57 55 1 0 110.146 -10.460 0.004 -0.023 0.211
C14 N15 #17 C11 1 55 57 0 110.146 -10.460 0.016 -0.071 0.166
C11 N15 #17 H15 57 55 36 0 120.129 0.630 0.004 0.001 0.080
H15 N15 #17 C11 36 55 57 0 120.129 0.630 0.004 0.001 0.093
C14 N15 #17 H15 1 55 36 0 129.653 3.205 0.016 0.025 0.189
H15 N15 #17 C14 36 55 1 0 129.653 3.205 0.004 0.001 0.033
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3970
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 C7 O1 #13 37 37 37 6 0.000 0.000 0.048
C3 C2 O1 C7 #6 37 37 6 37 0.000 0.000 0.048
C7 C2 O1 C3 #2 37 37 6 37 0.000 0.000 0.048
C2 C3 C4 H3 #18 37 37 37 5 0.815 0.000 0.015
C2 C3 H3 C4 #3 37 37 5 37 -0.822 0.000 0.015
C4 C3 H3 C2 #1 37 37 5 37 0.812 0.000 0.015
C3 C4 C5 H4 #19 37 37 37 5 0.414 0.000 0.015
C3 C4 H4 C5 #4 37 37 5 37 -0.414 0.000 0.015
C5 C4 H4 C3 #2 37 37 5 37 0.413 0.000 0.015
C4 C5 C6 H5 #20 37 37 37 5 -0.061 0.000 0.015
C4 C5 H5 C6 #5 37 37 5 37 0.061 0.000 0.015
C6 C5 H5 C4 #3 37 37 5 37 -0.060 0.000 0.015
C5 C6 C7 H6 #21 37 37 37 5 -0.413 0.000 0.015
C5 C6 H6 C7 #6 37 37 5 37 0.413 0.000 0.015
C7 C6 H6 C5 #4 37 37 5 37 -0.414 0.000 0.015
C2 C7 C6 O8 #14 37 37 37 6 -0.301 0.000 0.048
C2 C7 O8 C6 #5 37 37 6 37 0.312 0.000 0.048
C6 C7 O8 C2 #1 37 37 6 37 -0.292 0.000 0.048
C10 C11 N12 N15 #17 1 57 55 55 -1.263 0.003 0.080
C10 C11 N15 N12 #16 1 57 55 55 1.274 0.003 0.080
N12 C11 N15 C10 #8 55 57 55 1 -1.154 0.002 0.080
C11 N12 C13 H12 #24 57 55 1 36 2.465 0.003 0.020
C11 N12 H12 C13 #10 57 55 36 1 -2.661 0.003 0.020
C13 N12 H12 C11 #9 1 55 36 57 3.024 0.004 0.020
C11 N15 C14 H15 #29 57 55 1 36 -2.415 0.003 0.020
C11 N15 H15 C14 #11 57 55 36 1 2.622 0.003 0.020
C14 N15 H15 C11 #9 1 55 36 57 -2.946 0.004 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0284
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 37 37 37 37 0 0.049 0.000 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 37 37 37 5 0 -179.473 0.001 0.000 7.000 0.000
C2 C7 #6 C6 #5 C5 37 37 37 37 0 -1.418 0.004 0.000 7.000 0.000
C2 C7 #6 C6 #5 H6 37 37 37 5 0 179.060 0.002 0.000 7.000 0.000
C2 C7 #6 O8 #14 C9 37 37 6 1 0 15.532 0.314 0.000 4.382 0.000
C2 O1 #13 C10 #8 C9 37 6 1 1 0 -41.459 0.044 0.000 0.000 0.200
C2 O1 #13 C10 #8 C11 37 6 1 57 0 -158.014 0.059 0.000 0.000 0.200
C2 O1 #13 C10 #8 O16 37 6 1 6 0 81.876 0.059 0.000 0.000 0.200
C3 C2 #1 C7 #6 C6 37 37 37 37 0 1.974 0.008 0.000 7.000 0.000
C3 C2 #1 C7 #6 O8 37 37 37 6 0 -178.386 0.006 0.000 7.000 0.000
C3 C2 #1 O1 #13 C10 37 37 6 1 0 -166.858 0.227 0.000 4.382 0.000
C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.505 0.001 0.000 7.000 0.000
C3 C4 #3 C5 #4 H5 37 37 37 5 0 -179.565 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 C7 37 37 37 37 0 -1.286 0.004 0.000 7.000 0.000
C4 C3 #2 C2 #1 O1 37 37 37 6 0 178.752 0.003 0.000 7.000 0.000
C4 C5 #4 C6 #5 C7 37 37 37 37 0 0.181 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 H6 37 37 37 5 0 179.704 0.000 0.000 7.000 0.000
C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.113 0.002 0.000 7.000 0.000
C5 C6 #5 C7 #6 O8 37 37 37 6 0 178.918 0.002 0.000 7.000 0.000
C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.972 0.000 0.000 7.000 0.000
C6 C7 #6 C2 #1 O1 37 37 37 6 0 -178.066 0.008 0.000 7.000 0.000
C6 C7 #6 O8 #14 C9 37 37 6 1 0 -164.817 0.301 0.000 4.382 0.000
C7 C2 #1 C3 #2 H3 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000
C7 C2 #1 O1 #13 C10 37 37 6 1 0 13.181 0.228 0.000 4.382 0.000
C7 C6 #5 C5 #4 H5 37 37 37 5 0 -179.750 0.000 0.000 7.000 0.000
C7 O8 #14 C9 #7 C10 37 6 1 1 0 -44.693 0.030 0.000 0.000 0.200
C7 O8 #14 C9 #7 H91 37 6 1 5 0 -165.882 0.014 0.000 0.000 0.106
C7 O8 #14 C9 #7 H92 37 6 1 5 0 78.430 0.023 0.000 0.000 0.106
C9 C10 #8 C11 #9 N12 1 1 57 55 0 87.021 0.000 0.000 0.000 0.000
C9 C10 #8 C11 #9 N15 1 1 57 55 0 -94.498 0.000 0.000 0.000 0.000
C9 C10 #8 O16 #15 C17 1 1 6 1 0 162.663 0.197 -0.681 0.755 0.755
C10 C11 #9 N12 #16 C13 1 57 55 1 0 178.740 0.005 0.000 10.000 0.000
C10 C11 #9 N12 #16 H12 1 57 55 36 0 1.576 0.008 0.000 10.000 0.000
C10 C11 #9 N15 #17 C14 1 57 55 1 0 -178.724 0.005 0.000 10.000 0.000
C10 C11 #9 N15 #17 H15 1 57 55 36 0 -1.517 0.007 0.000 10.000 0.000
C10 O16 #15 C17 #12 H171 1 6 1 5 0 53.309 0.679 0.571 0.319 0.570
C10 O16 #15 C17 #12 H172 1 6 1 5 0 -69.690 0.701 0.571 0.319 0.570
C10 O16 #15 C17 #12 H173 1 6 1 5 0 172.199 0.032 0.571 0.319 0.570
C11 C10 #8 C9 #7 O8 57 1 1 6 0 176.902 0.002 0.000 0.000 0.300
C11 C10 #8 C9 #7 H91 57 1 1 5 0 -64.004 0.003 0.000 0.000 0.300
C11 C10 #8 C9 #7 H92 57 1 1 5 0 55.650 0.004 0.000 0.000 0.300
C11 C10 #8 O16 #15 C17 57 1 6 1 0 -81.435 0.057 0.000 0.000 0.200
C11 N12 #16 C13 #10 C14 57 55 1 1 5 -0.068 0.000 0.000 0.000 0.000
C11 N12 #16 C13 #10 H131 57 55 1 5 0 119.408 -0.136 0.000 -0.058 -0.092
C11 N12 #16 C13 #10 H132 57 55 1 5 0 -119.490 -0.136 0.000 -0.058 -0.092
C11 N15 #17 C14 #11 C13 57 55 1 1 5 0.059 0.000 0.000 0.000 0.000
C11 N15 #17 C14 #11 H141 57 55 1 5 0 -119.433 -0.136 0.000 -0.058 -0.092
C11 N15 #17 C14 #11 H142 57 55 1 5 0 119.502 -0.136 0.000 -0.058 -0.092
C13 C14 #11 N15 #17 H15 1 1 55 36 0 -176.803 0.000 0.000 0.000 0.000
C13 N12 #16 C11 #9 N15 1 55 57 55 5 0.115 0.000 0.000 4.800 0.000
C14 C13 #10 N12 #16 H12 1 1 55 36 0 176.709 0.000 0.000 0.000 0.000
C14 N15 #17 C11 #9 N12 1 55 57 55 5 -0.111 0.000 0.000 4.800 0.000
C17 O16 #15 C10 #8 O1 1 6 1 6 0 38.465 0.136 0.229 -0.710 0.722
O1 C2 #1 C3 #2 H3 6 37 37 5 0 -0.301 0.000 0.000 7.000 0.000
O1 C2 #1 C7 #6 O8 6 37 37 6 0 1.573 0.005 0.000 7.000 0.000
O1 C10 #8 C9 #7 O8 6 1 1 6 0 59.978 1.353 0.408 1.397 0.961
O1 C10 #8 C9 #7 H91 6 1 1 5 0 179.072 0.000 -0.654 1.072 0.279
O1 C10 #8 C9 #7 H92 6 1 1 5 0 -61.275 0.341 -0.654 1.072 0.279
O1 C10 #8 C11 #9 N12 6 1 57 55 0 -154.198 0.000 0.000 0.000 0.000
O1 C10 #8 C11 #9 N15 6 1 57 55 0 24.283 0.000 0.000 0.000 0.000
O8 C7 #6 C6 #5 H6 6 37 37 5 0 -0.603 0.001 0.000 7.000 0.000
O8 C9 #7 C10 #8 O16 6 1 1 6 0 -66.572 1.489 0.408 1.397 0.961
O16 C10 #8 C9 #7 H91 6 1 1 5 0 52.523 0.160 -0.654 1.072 0.279
O16 C10 #8 C9 #7 H92 6 1 1 5 0 172.176 0.028 -0.654 1.072 0.279
O16 C10 #8 C11 #9 N12 6 1 57 55 0 -30.063 0.000 0.000 0.000 0.000
O16 C10 #8 C11 #9 N15 6 1 57 55 0 148.419 0.000 0.000 0.000 0.000
N12 C11 #9 N15 #17 H15 55 57 55 36 0 177.096 0.025 0.273 8.025 0.692
N12 C13 #10 C14 #11 N15 55 1 1 55 5 0.005 1.700 0.200 -0.800 1.500
N12 C13 #10 C14 #11 H141 55 1 1 5 0 117.777 0.299 0.000 0.000 0.300
N12 C13 #10 C14 #11 H142 55 1 1 5 0 -117.736 0.299 0.000 0.000 0.300
N15 C11 #9 N12 #16 H12 55 57 55 36 0 -177.049 0.026 0.273 8.025 0.692
N15 C14 #11 C13 #10 H131 55 1 1 5 0 -117.773 0.299 0.000 0.000 0.300
N15 C14 #11 C13 #10 H132 55 1 1 5 0 117.744 0.299 0.000 0.000 0.300
H3 C3 #2 C4 #3 H4 5 37 37 5 0 -0.409 0.000 0.000 7.000 0.000
H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000
H5 C5 #4 C6 #5 H6 5 37 37 5 0 -0.226 0.000 0.000 7.000 0.000
H12 N12 #16 C13 #10 H131 36 55 1 5 0 -63.815 -0.046 0.000 -0.058 0.084
H12 N12 #16 C13 #10 H132 36 55 1 5 0 57.288 -0.041 0.000 -0.058 0.084
H131 C13 #10 C14 #11 H141 5 1 1 5 0 -0.001 0.598 0.284 -1.386 0.314
H131 C13 #10 C14 #11 H142 5 1 1 5 0 124.486 -0.570 0.284 -1.386 0.314
H132 C13 #10 C14 #11 H141 5 1 1 5 0 -124.484 -0.570 0.284 -1.386 0.314
H132 C13 #10 C14 #11 H142 5 1 1 5 0 0.003 0.598 0.284 -1.386 0.314
H141 C14 #11 N15 #17 H15 5 1 55 36 0 63.705 -0.046 0.000 -0.058 0.084
H142 C14 #11 N15 #17 H15 5 1 55 36 0 -57.360 -0.041 0.000 -0.058 0.084
TOTAL TORSION STRAIN ENERGY = 8.8361
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.836 26.925 59.429 -32.504 79.110 1.801
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #4 C2 #1 2.789 4.044 5.922 -1.878 -1.086 4.193 0.068
C6 #5 C3 #2 2.793 3.981 5.839 -1.858 1.971 4.193 0.068
C7 #6 C4 #3 2.788 4.049 5.928 -1.879 -1.086 4.193 0.068
C9 #7 C2 #1 2.690 4.264 6.196 -1.932 2.100 4.075 0.067
C9 #7 C3 #2 4.073 -0.067 0.067 -0.133 -3.383 4.075 0.067
C9 #7 C6 #5 3.586 0.018 0.324 -0.306 -2.877 4.075 0.067
C10 #8 C3 #2 3.610 0.006 0.299 -0.293 -6.787 4.075 0.067
C10 #8 C6 #5 4.103 -0.066 0.061 -0.127 -7.975 4.075 0.067
C10 #8 C7 #6 2.720 3.838 5.640 -1.802 4.934 4.075 0.067
C11 #9 C2 #1 3.598 0.004 0.292 -0.288 3.401 4.055 0.066
C11 #9 C7 #6 4.120 -0.065 0.054 -0.119 3.967 4.055 0.066
C13 #10 C9 #7 4.439 -0.048 0.014 -0.062 10.139 3.938 0.068
C13 #10 C10 #8 3.749 -0.061 0.126 -0.187 21.338 3.938 0.068
C14 #11 C9 #7 4.476 -0.046 0.013 -0.058 10.055 3.938 0.068
C14 #11 C10 #8 3.753 -0.061 0.124 -0.185 21.316 3.938 0.068
C17 #12 C2 #1 3.482 0.088 0.458 -0.370 2.172 4.075 0.067
C17 #12 C3 #2 4.267 -0.062 0.037 -0.098 -3.231 4.075 0.067
C17 #12 C7 #6 4.066 -0.067 0.068 -0.135 1.864 4.075 0.067
C17 #12 C9 #7 3.712 -0.056 0.143 -0.200 5.191 3.938 0.068
C17 #12 C11 #9 3.067 0.567 1.226 -0.660 13.510 3.914 0.068
O1 #13 C4 #3 3.637 -0.041 0.169 -0.210 3.673 3.936 0.063
O1 #13 C5 #4 4.157 -0.057 0.031 -0.088 4.292 3.936 0.063
O1 #13 C6 #5 3.693 -0.050 0.140 -0.190 3.618 3.936 0.063
O1 #13 C14 #11 4.176 -0.052 0.018 -0.070 -13.944 3.771 0.068
O1 #13 C17 #12 2.756 1.465 2.497 -1.032 -9.009 3.771 0.068
O8 #14 C3 #2 3.692 -0.050 0.140 -0.190 3.619 3.936 0.063
O8 #14 C4 #3 4.155 -0.057 0.031 -0.088 4.294 3.936 0.063
O8 #14 C5 #4 3.635 -0.041 0.170 -0.211 3.675 3.936 0.063
O8 #14 C11 #9 3.746 -0.069 0.068 -0.137 -14.362 3.742 0.069
O8 #14 C17 #12 4.113 -0.055 0.022 -0.077 -8.097 3.771 0.068
O8 #14 O1 #13 2.906 0.310 0.879 -0.568 11.072 3.558 0.076
O16 #15 C2 #1 3.074 0.551 1.174 -0.623 -3.684 3.936 0.063
O16 #15 C3 #2 4.226 -0.054 0.025 -0.079 6.523 3.936 0.063
O16 #15 C6 #5 4.505 -0.041 0.011 -0.052 6.124 3.936 0.063
O16 #15 C7 #6 3.277 0.168 0.581 -0.412 -4.611 3.936 0.063
O16 #15 C13 #10 4.184 -0.051 0.018 -0.069 -21.500 3.771 0.068
O16 #15 O8 #14 2.942 0.240 0.765 -0.525 16.897 3.558 0.076
N12 #16 C9 #7 3.230 0.123 0.528 -0.405 -16.877 3.819 0.068
N12 #16 C17 #12 3.405 -0.004 0.285 -0.288 -21.368 3.819 0.068
N12 #16 O1 #13 3.602 -0.074 0.079 -0.153 19.628 3.621 0.074
N12 #16 O16 #15 2.768 0.888 1.728 -0.841 39.297 3.621 0.074
N15 #17 C2 #1 3.994 -0.064 0.060 -0.125 -5.378 3.975 0.064
N15 #17 C9 #7 3.303 0.056 0.407 -0.351 -16.509 3.819 0.068
N15 #17 C17 #12 4.033 -0.062 0.034 -0.095 -18.080 3.819 0.068
N15 #17 O1 #13 2.746 0.991 1.876 -0.885 25.638 3.621 0.074
N15 #17 O16 #15 3.595 -0.074 0.081 -0.154 30.375 3.621 0.074
H3 #18 C5 #4 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H3 #18 C6 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #18 C7 #6 3.407 -0.005 0.094 -0.099 0.892 3.793 0.025
H3 #18 O1 #13 2.575 0.351 0.721 -0.370 -5.158 3.325 0.035
H4 #19 C2 #1 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025
H4 #19 C6 #5 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #19 C7 #6 3.876 -0.024 0.019 -0.043 1.047 3.793 0.025
H4 #19 H3 #18 2.477 0.056 0.197 -0.141 2.218 2.970 0.022
H5 #20 C2 #1 3.877 -0.024 0.019 -0.043 1.047 3.793 0.025
H5 #20 C3 #2 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #20 C7 #6 3.399 -0.004 0.096 -0.100 0.894 3.793 0.025
H5 #20 H4 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #21 C2 #1 3.404 -0.005 0.095 -0.099 0.892 3.793 0.025
H6 #21 C3 #2 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H6 #21 C4 #3 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H6 #21 O8 #14 2.568 0.366 0.742 -0.377 -5.173 3.325 0.035
H6 #21 H5 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H91 #22 C2 #1 3.729 -0.024 0.031 -0.055 0.000 3.793 0.025
H91 #22 C7 #6 3.222 0.039 0.181 -0.142 0.000 3.793 0.025
H91 #22 C11 #9 2.728 0.339 0.664 -0.325 0.000 3.563 0.029
H91 #22 O1 #13 3.393 -0.035 0.027 -0.062 0.000 3.325 0.035
H91 #22 O16 #15 2.631 0.253 0.575 -0.323 0.000 3.325 0.035
H91 #22 N12 #16 3.048 -0.004 0.132 -0.136 0.000 3.409 0.033
H92 #23 C2 #1 2.979 0.198 0.433 -0.235 0.000 3.793 0.025
H92 #23 C6 #5 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025
H92 #23 C7 #6 2.711 0.688 1.118 -0.430 0.000 3.793 0.025
H92 #23 C11 #9 2.673 0.447 0.817 -0.370 0.000 3.563 0.029
H92 #23 O1 #13 2.738 0.121 0.370 -0.249 0.000 3.325 0.035
H92 #23 O16 #15 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H92 #23 N12 #16 3.569 -0.030 0.018 -0.049 0.000 3.409 0.033
H92 #23 N15 #17 3.105 -0.015 0.106 -0.121 0.000 3.409 0.033
H12 #24 C9 #7 3.301 -0.033 0.030 -0.063 12.485 3.276 0.033
H12 #24 C10 #8 2.678 0.131 0.376 -0.245 27.317 3.276 0.033
H12 #24 C14 #11 3.365 -0.032 0.023 -0.055 16.066 3.276 0.033
H12 #24 C17 #12 3.176 -0.032 0.049 -0.081 12.969 3.276 0.033
H12 #24 O16 #15 2.452 -0.019 0.021 -0.039 -33.445 2.469 0.019
H12 #24 N15 #17 3.152 -0.036 0.035 -0.071 -27.789 3.146 0.036
H12 #24 H91 #22 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021
H131 #25 C11 #9 3.020 0.049 0.218 -0.169 0.000 3.563 0.029
H131 #25 N15 #17 3.108 -0.015 0.104 -0.120 0.000 3.409 0.033
H131 #25 H12 #24 2.677 -0.020 0.036 -0.056 0.000 2.792 0.021
H132 #26 C11 #9 3.020 0.049 0.217 -0.169 0.000 3.563 0.029
H132 #26 N15 #17 3.107 -0.015 0.105 -0.120 0.000 3.409 0.033
H132 #26 H12 #24 2.647 -0.018 0.041 -0.060 0.000 2.792 0.021
H141 #27 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029
H141 #27 N12 #16 3.106 -0.015 0.105 -0.120 0.000 3.409 0.033
H141 #27 H131 #25 2.361 0.143 0.334 -0.191 0.000 2.970 0.022
H141 #27 H132 #26 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022
H142 #28 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029
H142 #28 N12 #16 3.105 -0.015 0.105 -0.120 0.000 3.409 0.033
H142 #28 H131 #25 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022
H142 #28 H132 #26 2.360 0.144 0.336 -0.192 0.000 2.970 0.022
H15 #29 C2 #1 3.542 -0.029 0.019 -0.048 3.432 3.403 0.031
H15 #29 C9 #7 3.438 -0.030 0.018 -0.048 11.996 3.276 0.033
H15 #29 C10 #8 2.701 0.111 0.342 -0.232 27.093 3.276 0.033
H15 #29 C13 #10 3.365 -0.032 0.023 -0.055 16.066 3.276 0.033
H15 #29 O1 #13 2.423 -0.019 0.024 -0.043 -21.901 2.469 0.019
H15 #29 N12 #16 3.154 -0.036 0.035 -0.071 -27.770 3.146 0.036
H15 #29 H141 #27 2.672 -0.019 0.037 -0.056 0.000 2.792 0.021
H15 #29 H142 #28 2.642 -0.018 0.042 -0.061 0.000 2.792 0.021
H171 #30 C2 #1 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025
H171 #30 C10 #8 2.638 0.585 1.004 -0.419 0.000 3.599 0.028
H171 #30 C11 #9 2.761 0.284 0.585 -0.300 0.000 3.563 0.029
H171 #30 O1 #13 2.896 0.021 0.194 -0.174 0.000 3.325 0.035
H171 #30 N12 #16 3.021 0.003 0.147 -0.144 0.000 3.409 0.033
H171 #30 N15 #17 3.508 -0.032 0.023 -0.054 0.000 3.409 0.033
H172 #31 C2 #1 2.989 0.188 0.418 -0.231 0.000 3.793 0.025
H172 #31 C3 #2 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025
H172 #31 C7 #6 3.714 -0.024 0.032 -0.056 0.000 3.793 0.025
H172 #31 C10 #8 2.756 0.330 0.647 -0.317 0.000 3.599 0.028
H172 #31 C11 #9 3.685 -0.027 0.019 -0.046 0.000 3.563 0.029
H172 #31 O1 #13 2.575 0.352 0.722 -0.370 0.000 3.325 0.035
H173 #32 C10 #8 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUVHUX10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 15 S3 #3 16 N1 #4 38
N2 #5 38 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 2 C6 #11 2 C7 #12 3
C8 #13 2 C9 #14 2 C10 #15 1 H2 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H101 #21 5 H102 #22 5 H103 #23 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S S3 #3 S=C N1 #4 NPYD
N2 #5 NPYD C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 C=C C6 #11 C=C C7 #12 CSS
C8 #13 C=C C9 #14 C=C C10 #15 CR H2 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H101 #21 HC H102 #22 HC H103 #23 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.101 S2 #2 -0.141 S3 #3 -0.380 N1 #4 -0.620
N2 #5 -0.620 C1 #6 0.338 C2 #7 0.160 C3 #8 0.160
C4 #9 0.160 C5 #10 -0.178 C6 #11 -0.150 C7 #12 0.507
C8 #13 -0.124 C9 #14 0.101 C10 #15 0.138 H2 #16 0.150
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H101 #21 0.000 H102 #22 0.000 H103 #23 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 N1 #4 0.000
N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H101 #21 0.000 H102 #22 0.000 H103 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.08285
Bond Stretching 2.64145
Angle Bending 4.60543
Out-of-Plane Bending 0.04486
Stretch-Bend 0.92948
Bond Torsion
Rotatable Bonds -1.13855
Ring Bonds -0.21512
Total Torsion -1.35367
Nonbonded
vdW Repulsion 51.53736
vdW Attraction -24.95833
Net vdW 26.57903
Electrostatic 30.63628
RMS gradient = 3.04E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 S2 #2 15 15 0 2.028 2.050 -0.022 0.094 2.531
S1 #1 C9 #14 15 2 0 1.748 1.720 0.028 0.203 3.896
S2 #2 C7 #12 15 3 0 1.757 1.748 0.009 0.022 3.536
S3 #3 C7 #12 16 3 0 1.677 1.665 0.012 0.046 4.735
N1 #4 C1 #6 38 37 0 1.357 1.333 0.024 0.220 5.737
N1 #4 C4 #9 38 37 0 1.354 1.333 0.021 0.175 5.737
N2 #5 C2 #7 38 37 0 1.357 1.333 0.024 0.224 5.737
N2 #5 C3 #8 38 37 0 1.350 1.333 0.017 0.122 5.737
C1 #6 C2 #7 37 37 0 1.394 1.374 0.020 0.148 5.573
C1 #6 C5 #10 37 2 1 1.471 1.449 0.022 0.160 5.007
C2 #7 H2 #16 37 5 0 1.085 1.084 0.001 0.000 5.306
C3 #8 C4 #9 37 37 0 1.384 1.374 0.010 0.040 5.573
C3 #8 H3 #17 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #9 H4 #18 37 5 0 1.084 1.084 0.000 0.000 5.306
C5 #10 C6 #11 2 2 0 1.346 1.333 0.013 0.114 9.505
C5 #10 H5 #19 2 5 0 1.086 1.083 0.003 0.002 5.170
C6 #11 C9 #14 2 2 1 1.460 1.430 0.030 0.326 5.310
C6 #11 H6 #20 2 5 0 1.089 1.083 0.006 0.013 5.170
C7 #12 C8 #13 3 2 1 1.502 1.468 0.034 0.346 4.565
C8 #13 C9 #14 2 2 0 1.353 1.333 0.020 0.254 9.505
C8 #13 C10 #15 2 1 0 1.502 1.482 0.020 0.129 4.539
C10 #15 H101 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #15 H102 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #15 H103 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.6415
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 S1 #1 C9 15 15 2 0 94.396 97.789 -3.393 0.377 1.457
S1 S2 #2 C7 15 15 3 0 95.661 99.399 -3.738 0.441 1.403
C1 N1 #4 C4 37 38 37 0 115.902 115.406 0.496 0.006 1.085
C2 N2 #5 C3 37 38 37 0 115.079 115.406 -0.327 0.003 1.085
N1 C1 #6 C2 38 37 37 0 120.957 126.139 -5.182 0.364 0.596
N1 C1 #6 C5 38 37 2 1 117.974 117.220 0.754 0.013 1.029
C2 C1 #6 C5 37 37 2 1 121.069 119.695 1.374 0.029 0.712
N2 C2 #7 C1 38 37 37 0 123.199 126.139 -2.940 0.115 0.596
N2 C2 #7 H2 38 37 5 0 114.988 115.588 -0.600 0.005 0.693
C1 C2 #7 H2 37 37 5 0 121.813 120.571 1.242 0.019 0.563
N2 C3 #8 C4 38 37 37 0 122.261 126.139 -3.878 0.202 0.596
N2 C3 #8 H3 38 37 5 0 116.131 115.588 0.543 0.004 0.693
C4 C3 #8 H3 37 37 5 0 121.608 120.571 1.037 0.013 0.563
N1 C4 #9 C3 38 37 37 0 122.602 126.139 -3.537 0.167 0.596
N1 C4 #9 H4 38 37 5 0 115.970 115.588 0.382 0.002 0.693
C3 C4 #9 H4 37 37 5 0 121.428 120.571 0.857 0.009 0.563
C1 C5 #10 C6 37 2 2 1 123.656 117.508 6.148 0.474 0.598
C1 C5 #10 H5 37 2 5 1 115.226 117.423 -2.197 0.053 0.491
C6 C5 #10 H5 2 2 5 0 121.116 121.004 0.112 0.000 0.535
C5 C6 #11 C9 2 2 2 1 127.017 121.550 5.467 0.471 0.747
C5 C6 #11 H6 2 2 5 0 117.214 121.004 -3.790 0.173 0.535
C9 C6 #11 H6 2 2 5 1 115.768 118.442 -2.674 0.074 0.463
S2 C7 #12 S3 15 3 16 0 120.996 124.329 -3.333 0.245 0.981
S2 C7 #12 C8 15 3 2 1 111.417 112.105 -0.688 0.011 1.057
S3 C7 #12 C8 16 3 2 1 127.573 124.850 2.723 0.141 0.881
C7 C8 #13 C9 3 2 2 1 115.276 111.297 3.979 0.184 0.545
C7 C8 #13 C10 3 2 1 1 117.915 116.104 1.811 0.050 0.698
C9 C8 #13 C10 2 2 1 0 126.780 122.141 4.639 0.307 0.672
S1 C9 #14 C6 15 2 2 1 118.692 119.466 -0.774 0.013 0.949
S1 C9 #14 C8 15 2 2 0 117.611 121.553 -3.942 0.326 0.931
C6 C9 #14 C8 2 2 2 1 123.487 121.550 1.937 0.061 0.747
C8 C10 #15 H101 2 1 5 0 113.241 110.292 2.949 0.118 0.632
C8 C10 #15 H102 2 1 5 0 110.783 110.292 0.491 0.003 0.632
C8 C10 #15 H103 2 1 5 0 110.471 110.292 0.179 0.000 0.632
H101 C10 #15 H102 5 1 5 0 105.597 108.836 -3.239 0.121 0.516
H101 C10 #15 H103 5 1 5 0 107.766 108.836 -1.070 0.013 0.516
H102 C10 #15 H103 5 1 5 0 108.766 108.836 -0.070 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 4.6054
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 S1 #1 C9 15 15 2 0 94.396 -3.393 -0.022 0.047 0.250
C9 S1 #1 S2 2 15 15 0 94.396 -3.393 0.028 -0.059 0.250
S1 S2 #2 C7 15 15 3 0 95.661 -3.738 -0.022 0.052 0.250
C7 S2 #2 S1 3 15 15 0 95.661 -3.738 0.009 -0.022 0.250
C1 N1 #4 C4 37 38 37 0 115.902 0.496 0.024 -0.010 -0.342
C4 N1 #4 C1 37 38 37 0 115.902 0.496 0.021 -0.009 -0.342
C2 N2 #5 C3 37 38 37 0 115.079 -0.327 0.024 0.007 -0.342
C3 N2 #5 C2 37 38 37 0 115.079 -0.327 0.017 0.005 -0.342
N1 C1 #6 C2 38 37 37 0 120.957 -5.182 0.024 0.143 -0.466
C2 C1 #6 N1 37 37 38 0 120.957 -5.182 0.020 0.108 -0.424
N1 C1 #6 C5 38 37 2 1 117.974 0.754 0.024 0.013 0.300
C5 C1 #6 N1 2 37 38 1 117.974 0.754 0.022 0.012 0.300
C2 C1 #6 C5 37 37 2 1 121.069 1.374 0.020 0.016 0.235
C5 C1 #6 C2 2 37 37 1 121.069 1.374 0.022 0.024 0.321
N2 C2 #7 C1 38 37 37 0 123.199 -2.940 0.024 0.082 -0.466
C1 C2 #7 N2 37 37 38 0 123.199 -2.940 0.020 0.061 -0.424
N2 C2 #7 H2 38 37 5 0 114.988 -0.600 0.024 -0.014 0.389
H2 C2 #7 N2 5 37 38 0 114.988 -0.600 0.001 0.000 0.267
C1 C2 #7 H2 37 37 5 0 121.813 1.242 0.020 0.015 0.250
H2 C2 #7 C1 5 37 37 0 121.813 1.242 0.001 0.001 0.279
N2 C3 #8 C4 38 37 37 0 122.261 -3.878 0.017 0.079 -0.466
C4 C3 #8 N2 37 37 38 0 122.261 -3.878 0.010 0.042 -0.424
N2 C3 #8 H3 38 37 5 0 116.131 0.543 0.017 0.009 0.389
H3 C3 #8 N2 5 37 38 0 116.131 0.543 0.000 0.000 0.267
C4 C3 #8 H3 37 37 5 0 121.608 1.037 0.010 0.007 0.250
H3 C3 #8 C4 5 37 37 0 121.608 1.037 0.000 0.000 0.279
N1 C4 #9 C3 38 37 37 0 122.602 -3.537 0.021 0.087 -0.466
C3 C4 #9 N1 37 37 38 0 122.602 -3.537 0.010 0.038 -0.424
N1 C4 #9 H4 38 37 5 0 115.970 0.382 0.021 0.008 0.389
H4 C4 #9 N1 5 37 38 0 115.970 0.382 0.000 0.000 0.267
C3 C4 #9 H4 37 37 5 0 121.428 0.857 0.010 0.005 0.250
H4 C4 #9 C3 5 37 37 0 121.428 0.857 0.000 0.000 0.279
C1 C5 #10 C6 37 2 2 2 123.656 6.148 0.022 0.057 0.172
C6 C5 #10 C1 2 2 37 2 123.656 6.148 0.013 0.029 0.143
C1 C5 #10 H5 37 2 5 2 115.226 -2.197 0.022 -0.034 0.288
H5 C5 #10 C1 5 2 37 2 115.226 -2.197 0.003 -0.002 0.153
C6 C5 #10 H5 2 2 5 0 121.116 0.112 0.013 0.001 0.207
H5 C5 #10 C6 5 2 2 0 121.116 0.112 0.003 0.000 0.157
C5 C6 #11 C9 2 2 2 1 127.017 5.467 0.013 0.039 0.219
C9 C6 #11 C5 2 2 2 1 127.017 5.467 0.030 0.103 0.250
C5 C6 #11 H6 2 2 5 0 117.214 -3.790 0.013 -0.026 0.207
H6 C6 #11 C5 5 2 2 0 117.214 -3.790 0.006 -0.009 0.157
C9 C6 #11 H6 2 2 5 1 115.768 -2.674 0.030 -0.054 0.267
H6 C6 #11 C9 5 2 2 1 115.768 -2.674 0.006 -0.006 0.159
S2 C7 #12 S3 15 3 16 0 120.996 -3.333 0.009 -0.039 0.500
S3 C7 #12 S2 16 3 15 0 120.996 -3.333 0.012 -0.049 0.500
S2 C7 #12 C8 15 3 2 1 111.417 -0.688 0.009 -0.008 0.500
C8 C7 #12 S2 2 3 15 1 111.417 -0.688 0.034 -0.017 0.300
S3 C7 #12 C8 16 3 2 1 127.573 2.723 0.012 0.040 0.500
C8 C7 #12 S3 2 3 16 1 127.573 2.723 0.034 0.069 0.300
C7 C8 #13 C9 3 2 2 2 115.276 3.979 0.034 0.038 0.112
C9 C8 #13 C7 2 2 3 2 115.276 3.979 0.020 0.030 0.155
C7 C8 #13 C10 3 2 1 2 117.915 1.811 0.034 0.045 0.292
C10 C8 #13 C7 1 2 3 2 117.915 1.811 0.020 0.023 0.244
C9 C8 #13 C10 2 2 1 0 126.780 4.639 0.020 0.047 0.207
C10 C8 #13 C9 1 2 2 0 126.780 4.639 0.020 0.048 0.203
S1 C9 #14 C6 15 2 2 1 118.692 -0.774 0.028 -0.027 0.500
C6 C9 #14 S1 2 2 15 1 118.692 -0.774 0.030 -0.018 0.300
S1 C9 #14 C8 15 2 2 0 117.611 -3.942 0.028 -0.137 0.500
C8 C9 #14 S1 2 2 15 0 117.611 -3.942 0.020 -0.058 0.300
C6 C9 #14 C8 2 2 2 1 123.487 1.937 0.030 0.037 0.250
C8 C9 #14 C6 2 2 2 1 123.487 1.937 0.020 0.021 0.219
C8 C10 #15 H101 2 1 5 0 113.241 2.949 0.020 0.035 0.234
H101 C10 #15 C8 5 1 2 0 113.241 2.949 0.000 0.000 0.088
C8 C10 #15 H102 2 1 5 0 110.783 0.491 0.020 0.006 0.234
H102 C10 #15 C8 5 1 2 0 110.783 0.491 0.002 0.000 0.088
C8 C10 #15 H103 2 1 5 0 110.471 0.179 0.020 0.002 0.234
H103 C10 #15 C8 5 1 2 0 110.471 0.179 0.002 0.000 0.088
H101 C10 #15 H102 5 1 5 0 105.597 -3.239 0.000 0.000 0.115
H102 C10 #15 H101 5 1 5 0 105.597 -3.239 0.002 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 107.766 -1.070 0.000 0.000 0.115
H103 C10 #15 H101 5 1 5 0 107.766 -1.070 0.002 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 108.766 -0.070 0.002 0.000 0.115
H103 C10 #15 H102 5 1 5 0 108.766 -0.070 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9295
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C5 #10 38 37 37 2 -0.103 0.000 0.035
N1 C1 C5 C2 #7 38 37 2 37 0.100 0.000 0.035
C2 C1 C5 N1 #4 37 37 2 38 -0.103 0.000 0.035
N2 C2 C1 H2 #16 38 37 37 5 0.000 0.000 0.046
N2 C2 H2 C1 #6 38 37 5 37 0.000 0.000 0.046
C1 C2 H2 N2 #5 37 37 5 38 0.000 0.000 0.046
N2 C3 C4 H3 #17 38 37 37 5 0.000 0.000 0.046
N2 C3 H3 C4 #9 38 37 5 37 0.000 0.000 0.046
C4 C3 H3 N2 #5 37 37 5 38 0.000 0.000 0.046
N1 C4 C3 H4 #18 38 37 37 5 0.000 0.000 0.046
N1 C4 H4 C3 #8 38 37 5 37 0.000 0.000 0.046
C3 C4 H4 N1 #4 37 37 5 38 0.000 0.000 0.046
C1 C5 C6 H5 #19 37 2 2 5 0.499 0.000 0.017
C1 C5 H5 C6 #11 37 2 5 2 -0.460 0.000 0.017
C6 C5 H5 C1 #6 2 2 5 37 0.486 0.000 0.017
C5 C6 C9 H6 #20 2 2 2 5 0.155 0.000 0.013
C5 C6 H6 C9 #14 2 2 5 2 -0.139 0.000 0.013
C9 C6 H6 C5 #10 2 2 5 2 0.138 0.000 0.013
S2 C7 S3 C8 #13 15 3 16 2 -1.196 0.004 0.130
S2 C7 C8 S3 #3 15 3 2 16 1.101 0.003 0.130
S3 C7 C8 S2 #2 16 3 2 15 -1.294 0.005 0.130
C7 C8 C9 C10 #15 3 2 2 1 1.616 0.001 0.026
C7 C8 C10 C9 #14 3 2 1 2 -1.654 0.002 0.026
C9 C8 C10 C7 #12 2 2 1 3 1.825 0.002 0.026
S1 C9 C6 C8 #13 15 2 2 2 -4.492 0.009 0.020
S1 C9 C8 C6 #11 15 2 2 2 4.446 0.009 0.020
C6 C9 C8 S1 #1 2 2 2 15 -4.725 0.010 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0449
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 S2 #2 C7 #12 S3 15 15 3 16 0 159.249 0.179 0.000 1.423 0.000
S1 S2 #2 C7 #12 C8 15 15 3 2 2 -22.036 0.200 0.000 1.423 0.000
S1 C9 #14 C6 #11 C5 15 2 2 2 1 -22.470 0.263 0.000 1.800 0.000
S1 C9 #14 C6 #11 H6 15 2 2 5 1 157.357 0.267 0.000 1.800 0.000
S1 C9 #14 C8 #13 C7 15 2 2 3 0 3.073 0.034 0.000 12.000 0.000
S1 C9 #14 C8 #13 C10 15 2 2 1 0 -178.945 0.004 0.000 12.000 0.000
S2 S1 #1 C9 #14 C6 15 15 2 2 2 168.907 0.053 0.000 1.423 0.000
S2 S1 #1 C9 #14 C8 15 15 2 2 0 -16.163 0.110 0.000 1.423 0.000
S2 C7 #12 C8 #13 C9 15 3 2 2 1 14.997 0.167 0.000 2.500 0.000
S2 C7 #12 C8 #13 C10 15 3 2 1 1 -163.173 0.209 0.000 2.500 0.000
S3 C7 #12 C8 #13 C9 16 3 2 2 1 -166.392 0.138 0.000 2.500 0.000
S3 C7 #12 C8 #13 C10 16 3 2 1 1 15.437 0.177 0.000 2.500 0.000
N1 C1 #6 C2 #7 N2 38 37 37 38 0 -0.027 0.000 0.000 7.000 0.000
N1 C1 #6 C2 #7 H2 38 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N1 C1 #6 C5 #10 C6 38 37 2 2 1 0.992 0.001 0.000 2.000 0.000
N1 C1 #6 C5 #10 H5 38 37 2 5 1 -178.456 0.001 0.000 2.000 0.000
N1 C4 #9 C3 #8 N2 38 37 37 38 0 0.008 0.000 0.000 7.000 0.000
N1 C4 #9 C3 #8 H3 38 37 37 5 0 -179.996 0.000 0.000 7.000 0.000
N2 C2 #7 C1 #6 C5 38 37 37 2 0 -179.907 0.000 0.000 7.000 0.000
N2 C3 #8 C4 #9 H4 38 37 37 5 0 -179.993 0.000 0.000 7.000 0.000
C1 N1 #4 C4 #9 C3 37 38 37 37 0 -0.075 0.000 0.000 7.000 0.000
C1 N1 #4 C4 #9 H4 37 38 37 5 0 179.927 0.000 0.000 7.000 0.000
C1 C2 #7 N2 #5 C3 37 37 38 37 0 -0.040 0.000 0.000 7.000 0.000
C1 C5 #10 C6 #11 C9 37 2 2 2 0 179.868 0.000 0.000 12.000 0.000
C1 C5 #10 C6 #11 H6 37 2 2 5 0 0.043 0.000 0.000 12.000 0.000
C2 N2 #5 C3 #8 C4 37 38 37 37 0 0.050 0.000 0.000 7.000 0.000
C2 N2 #5 C3 #8 H3 37 38 37 5 0 -179.947 0.000 0.000 7.000 0.000
C2 C1 #6 N1 #4 C4 37 37 38 37 0 0.083 0.000 0.000 7.000 0.000
C2 C1 #6 C5 #10 C6 37 37 2 2 1 -179.125 0.001 0.000 1.542 0.434
C2 C1 #6 C5 #10 H5 37 37 2 5 1 1.427 -0.356 0.000 1.308 -0.357
C3 N2 #5 C2 #7 H2 37 38 37 5 0 179.935 0.000 0.000 7.000 0.000
C4 N1 #4 C1 #6 C5 37 38 37 2 0 179.966 0.000 0.000 7.000 0.000
C5 C1 #6 C2 #7 H2 2 37 37 5 0 0.120 0.000 0.000 7.000 0.000
C5 C6 #11 C9 #14 C8 2 2 2 2 1 162.918 0.306 0.094 1.621 0.877
C6 C9 #14 C8 #13 C7 2 2 2 3 0 177.739 0.019 0.000 12.000 0.000
C6 C9 #14 C8 #13 C10 2 2 2 1 0 -4.279 0.067 0.000 12.000 0.000
C7 S2 #2 S1 #1 C9 3 15 15 2 0 19.954 -1.574 -1.400 -8.300 1.000
C7 C8 #13 C10 #15 H101 3 2 1 5 2 164.648 -0.017 0.000 0.000 -0.108
C7 C8 #13 C10 #15 H102 3 2 1 5 2 46.226 -0.013 0.000 0.000 -0.108
C7 C8 #13 C10 #15 H103 3 2 1 5 2 -74.370 -0.015 0.000 0.000 -0.108
C8 C9 #14 C6 #11 H6 2 2 2 5 1 -17.255 -0.269 0.317 1.421 -0.870
C9 C6 #11 C5 #10 H5 2 2 2 5 0 -0.715 0.002 0.000 12.000 0.000
C9 C8 #13 C10 #15 H101 2 2 1 5 0 -13.287 0.000 0.501 -0.410 -0.535
C9 C8 #13 C10 #15 H102 2 2 1 5 0 -131.709 -0.631 0.501 -0.410 -0.535
C9 C8 #13 C10 #15 H103 2 2 1 5 0 107.695 -0.679 0.501 -0.410 -0.535
H3 C3 #8 C4 #9 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H5 C5 #10 C6 #11 H6 5 2 2 5 0 179.460 0.001 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.3537
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
56.077 26.579 51.537 -24.958 30.636 -1.139
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S3 #3 S1 #1 4.418 -0.258 0.360 -0.618 2.139 4.529 0.263
N2 #5 N1 #4 2.834 0.960 1.822 -0.862 33.190 3.735 0.072
C1 #6 S1 #1 4.634 -0.112 0.048 -0.160 -2.423 4.286 0.134
C3 #8 C1 #6 2.693 5.603 7.945 -2.342 4.916 4.193 0.068
C4 #9 C2 #7 2.665 6.150 8.651 -2.501 2.348 4.193 0.068
C5 #10 S1 #1 3.183 2.366 4.201 -1.835 1.388 4.286 0.134
C5 #10 S2 #2 4.932 -0.085 0.021 -0.106 1.676 4.286 0.134
C5 #10 N2 #5 3.758 -0.053 0.142 -0.195 7.235 3.995 0.065
C5 #10 C3 #8 4.163 -0.068 0.074 -0.142 -2.250 4.193 0.068
C5 #10 C4 #9 3.646 0.044 0.381 -0.337 -1.923 4.193 0.068
C6 #11 S2 #2 4.194 -0.132 0.176 -0.308 1.241 4.286 0.134
C6 #11 S3 #3 5.306 -0.068 0.013 -0.081 3.534 4.459 0.128
C6 #11 N1 #4 2.854 1.845 2.994 -1.149 7.976 3.995 0.065
C6 #11 C2 #7 3.738 -0.004 0.283 -0.287 -1.578 4.193 0.068
C6 #11 C4 #9 4.206 -0.068 0.065 -0.133 -1.872 4.193 0.068
C7 #12 C6 #11 3.804 -0.047 0.169 -0.217 -4.911 4.095 0.067
C8 #13 C5 #10 3.721 0.003 0.299 -0.295 1.459 4.193 0.068
C9 #14 S3 #3 4.005 -0.028 0.487 -0.514 -2.357 4.459 0.128
C9 #14 N1 #4 4.311 -0.055 0.024 -0.079 -4.769 3.995 0.065
C9 #14 C1 #6 3.867 -0.043 0.187 -0.230 2.173 4.193 0.068
C10 #15 S1 #1 4.117 -0.127 0.156 -0.283 -0.834 4.180 0.128
C10 #15 S2 #2 4.087 -0.126 0.171 -0.297 -1.173 4.180 0.128
C10 #15 S3 #3 3.247 2.091 3.711 -1.620 -3.967 4.372 0.118
C10 #15 C5 #10 4.369 -0.057 0.027 -0.084 -1.853 4.075 0.067
C10 #15 C6 #11 3.059 1.023 1.875 -0.852 -1.661 4.075 0.067
H2 #16 N1 #4 3.382 -0.032 0.041 -0.073 -6.748 3.450 0.032
H2 #16 C3 #8 3.251 0.029 0.163 -0.134 1.811 3.793 0.025
H2 #16 C4 #9 3.750 -0.025 0.028 -0.053 2.098 3.793 0.025
H2 #16 C5 #10 2.745 0.596 0.994 -0.397 -2.384 3.793 0.025
H3 #17 N1 #4 3.384 -0.032 0.041 -0.072 -6.745 3.450 0.032
H3 #17 C1 #6 3.777 -0.025 0.026 -0.051 4.405 3.793 0.025
H3 #17 C2 #7 3.259 0.027 0.158 -0.132 1.806 3.793 0.025
H4 #18 N2 #5 3.377 -0.032 0.042 -0.073 -6.759 3.450 0.032
H4 #18 C1 #6 3.268 0.024 0.154 -0.130 3.810 3.793 0.025
H4 #18 C2 #7 3.749 -0.025 0.029 -0.053 2.098 3.793 0.025
H4 #18 H3 #17 2.517 0.037 0.163 -0.126 2.183 2.970 0.022
H5 #19 S1 #1 2.849 1.055 1.765 -0.711 -1.735 3.929 0.044
H5 #19 N1 #4 3.370 -0.031 0.043 -0.074 -6.773 3.450 0.032
H5 #19 C2 #7 2.661 0.848 1.333 -0.485 2.205 3.793 0.025
H5 #19 C9 #14 2.796 0.477 0.830 -0.353 1.326 3.793 0.025
H5 #19 H2 #16 2.458 0.066 0.214 -0.147 2.979 2.970 0.022
H6 #20 S1 #1 3.711 -0.038 0.091 -0.129 -1.003 3.929 0.044
H6 #20 N1 #4 2.482 0.831 1.368 -0.537 -12.198 3.450 0.032
H6 #20 C1 #6 2.671 0.813 1.286 -0.473 4.645 3.793 0.025
H6 #20 C2 #7 4.056 -0.021 0.010 -0.032 1.941 3.793 0.025
H6 #20 C4 #9 3.790 -0.025 0.025 -0.049 2.075 3.793 0.025
H6 #20 C8 #13 2.702 0.715 1.154 -0.439 -1.680 3.793 0.025
H6 #20 C10 #15 2.729 0.377 0.713 -0.337 2.477 3.599 0.028
H6 #20 H5 #19 3.064 -0.021 0.014 -0.035 1.800 2.970 0.022
H101 #21 S3 #3 4.330 -0.036 0.023 -0.058 0.000 4.159 0.038
H101 #21 C5 #10 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H101 #21 C6 #11 2.714 0.681 1.108 -0.427 0.000 3.793 0.025
H101 #21 C7 #12 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027
H101 #21 C9 #14 2.755 0.571 0.959 -0.388 0.000 3.793 0.025
H101 #21 H6 #20 2.125 0.597 0.972 -0.375 0.000 2.970 0.022
H102 #22 S2 #2 4.310 -0.035 0.013 -0.048 0.000 3.929 0.044
H102 #22 S3 #3 3.076 0.708 1.243 -0.535 0.000 4.159 0.038
H102 #22 C6 #11 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025
H102 #22 C7 #12 2.767 0.347 0.667 -0.320 0.000 3.633 0.027
H102 #22 C9 #14 3.316 0.012 0.129 -0.118 0.000 3.793 0.025
H103 #23 S3 #3 3.266 0.306 0.671 -0.365 0.000 4.159 0.038
H103 #23 C6 #11 3.648 -0.023 0.040 -0.063 0.000 3.793 0.025
H103 #23 C7 #12 2.963 0.115 0.321 -0.206 0.000 3.633 0.027
H103 #23 C9 #14 3.188 0.052 0.204 -0.152 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUVXIB
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 8
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 64
C5 #5 64 C6 #6 3 N7 #7 65 N8 #8 39
N9 #9 65 O2 #10 7 C3 #11 1 O6 #12 7
H1 #13 28 H13 #14 5 H23 #15 5 H33 #16 5
H8 #17 23
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C5B
C5 #5 C5B C6 #6 C=ON N7 #7 N5A N8 #8 NPYL
N9 #9 N5A O2 #10 O=CN C3 #11 CR O6 #12 O=CN
H1 #13 HNCO H13 #14 HC H23 #15 HC H33 #16 HC
H8 #17 HPYL
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.490 C2 #2 0.690 N3 #3 -0.423 C4 #4 0.352
C5 #5 0.203 C6 #6 0.716 N7 #7 -0.707 N8 #8 0.566
N9 #9 -0.707 O2 #10 -0.570 C3 #11 0.300 O6 #12 -0.570
H1 #13 0.370 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000
H8 #17 0.270
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000
N9 #9 0.000 O2 #10 0.000 C3 #11 0.000 O6 #12 0.000
H1 #13 0.000 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -72.46526
Bond Stretching 0.77308
Angle Bending 8.07166
Out-of-Plane Bending 0.00000
Stretch-Bend -0.06805
Bond Torsion
Rotatable Bonds -1.04186
Ring Bonds 1.49600
Total Torsion 0.45414
Nonbonded
vdW Repulsion 26.51903
vdW Attraction -14.02265
Net vdW 12.49637
Electrostatic -94.19247
RMS gradient = 1.48E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.383 1.369 0.014 0.078 5.829
N1 #1 C6 #6 10 3 0 1.383 1.369 0.014 0.075 5.829
N1 #1 H1 #13 10 28 0 1.009 1.015 -0.006 0.018 6.663
C2 #2 N3 #3 3 10 0 1.390 1.369 0.021 0.180 5.829
C2 #2 O2 #10 3 7 0 1.230 1.222 0.008 0.062 12.950
N3 #3 C4 #4 10 64 0 1.384 1.376 0.008 0.029 5.952
N3 #3 C3 #11 10 1 0 1.451 1.436 0.015 0.075 4.664
C4 #4 C5 #5 64 64 0 1.402 1.418 -0.016 0.086 4.313
C4 #4 N9 #9 64 65 0 1.335 1.335 0.000 0.000 8.258
C5 #5 C6 #6 64 3 1 1.442 1.431 0.011 0.047 5.288
C5 #5 N7 #7 64 65 0 1.340 1.335 0.005 0.018 8.258
C6 #6 O6 #12 3 7 0 1.227 1.222 0.005 0.021 12.950
N7 #7 N8 #8 65 39 0 1.347 1.339 0.008 0.024 5.513
N8 #8 N9 #9 39 65 0 1.349 1.339 0.010 0.039 5.513
N8 #8 H8 #17 39 23 0 1.018 1.012 0.006 0.020 7.112
C3 #11 H13 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #11 H23 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.7731
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 3 0 128.370 120.274 8.096 0.961 0.709
C2 N1 #1 H1 3 10 28 0 115.755 120.277 -4.522 0.266 0.575
C6 N1 #1 H1 3 10 28 0 115.876 120.277 -4.401 0.252 0.575
N1 C2 #2 N3 10 3 10 0 117.341 114.923 2.418 0.203 1.612
N1 C2 #2 O2 10 3 7 0 118.743 127.152 -8.409 1.489 0.907
N3 C2 #2 O2 10 3 7 0 123.916 127.152 -3.236 0.213 0.907
C2 N3 #3 C4 3 10 64 0 118.545 117.574 0.971 0.022 1.048
C2 N3 #3 C3 3 10 1 0 120.560 119.600 0.960 0.016 0.821
C4 N3 #3 C3 64 10 1 0 120.895 121.315 -0.420 0.004 0.960
N3 C4 #4 C5 10 64 64 0 122.597 125.735 -3.138 0.197 0.893
N3 C4 #4 N9 10 64 65 0 127.620 124.788 2.832 0.175 1.016
C5 C4 #4 N9 64 64 65 0 109.783 113.570 -3.787 0.296 0.916
C4 C5 #5 C6 64 64 3 1 120.644 128.286 -7.642 1.044 0.774
C4 C5 #5 N7 64 64 65 0 110.030 113.570 -3.540 0.258 0.916
C6 C5 #5 N7 3 64 65 1 129.325 120.954 8.371 1.408 0.973
N1 C6 #6 C5 10 3 64 1 112.503 113.233 -0.730 0.013 1.098
N1 C6 #6 O6 10 3 7 0 121.845 127.152 -5.307 0.581 0.907
C5 C6 #6 O6 64 3 7 1 125.652 124.133 1.519 0.054 1.071
C5 N7 #7 N8 64 65 39 0 100.848 101.550 -0.702 0.019 1.738
N7 N8 #8 N9 65 39 65 0 118.145 116.898 1.248 0.049 1.462
N7 N8 #8 H8 65 39 23 0 120.867 118.352 2.515 0.102 0.752
N9 N8 #8 H8 65 39 23 0 120.987 118.352 2.635 0.112 0.752
C4 N9 #9 N8 64 65 39 0 101.194 101.550 -0.356 0.005 1.738
N3 C3 #11 H13 10 1 5 0 109.106 107.646 1.460 0.034 0.740
N3 C3 #11 H23 10 1 5 0 111.684 107.646 4.038 0.257 0.740
N3 C3 #11 H33 10 1 5 0 109.104 107.646 1.458 0.034 0.740
H13 C3 #11 H23 5 1 5 0 108.620 108.836 -0.216 0.001 0.516
H13 C3 #11 H33 5 1 5 0 109.686 108.836 0.850 0.008 0.516
H23 C3 #11 H33 5 1 5 0 108.620 108.836 -0.216 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 8.0717
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 3 0 128.370 8.096 0.014 -0.061 -0.219
C6 N1 #1 C2 3 10 3 0 128.370 8.096 0.014 -0.061 -0.219
C2 N1 #1 H1 3 10 28 0 115.755 -4.522 0.014 -0.021 0.137
H1 N1 #1 C2 28 10 3 0 115.755 -4.522 -0.006 0.005 0.066
C6 N1 #1 H1 3 10 28 0 115.876 -4.401 0.014 -0.021 0.137
H1 N1 #1 C6 28 10 3 0 115.876 -4.401 -0.006 0.004 0.066
N1 C2 #2 N3 10 3 10 0 117.341 2.418 0.014 0.088 1.050
N3 C2 #2 N1 10 3 10 0 117.341 2.418 0.021 0.135 1.050
N1 C2 #2 O2 10 3 7 0 118.743 -8.409 0.014 -0.103 0.353
O2 C2 #2 N1 7 3 10 0 118.743 -8.409 0.008 -0.134 0.771
N3 C2 #2 O2 10 3 7 0 123.916 -3.236 0.021 -0.061 0.353
O2 C2 #2 N3 7 3 10 0 123.916 -3.236 0.008 -0.051 0.771
C2 N3 #3 C4 3 10 64 0 118.545 0.971 0.021 0.015 0.300
C4 N3 #3 C2 64 10 3 0 118.545 0.971 0.008 0.006 0.300
C2 N3 #3 C3 3 10 1 0 120.560 0.960 0.021 0.017 0.340
C3 N3 #3 C2 1 10 3 0 120.560 0.960 0.015 -0.001 -0.021
C4 N3 #3 C3 64 10 1 0 120.895 -0.420 0.008 -0.003 0.300
C3 N3 #3 C4 1 10 64 0 120.895 -0.420 0.015 -0.005 0.300
N3 C4 #4 C5 10 64 64 0 122.597 -3.138 0.008 -0.020 0.300
C5 C4 #4 N3 64 64 10 0 122.597 -3.138 -0.016 0.039 0.300
N3 C4 #4 N9 10 64 65 0 127.620 2.832 0.008 0.018 0.300
N9 C4 #4 N3 65 64 10 0 127.620 2.832 0.000 0.000 0.300
C5 C4 #4 N9 64 64 65 0 109.783 -3.787 -0.016 0.012 0.079
N9 C4 #4 C5 65 64 64 0 109.783 -3.787 0.000 0.000 0.403
C4 C5 #5 C6 64 64 3 1 120.644 -7.642 -0.016 0.094 0.300
C6 C5 #5 C4 3 64 64 1 120.644 -7.642 0.011 -0.065 0.300
C4 C5 #5 N7 64 64 65 0 110.030 -3.540 -0.016 0.011 0.079
N7 C5 #5 C4 65 64 64 0 110.030 -3.540 0.005 -0.020 0.403
C6 C5 #5 N7 3 64 65 1 129.325 8.371 0.011 0.071 0.300
N7 C5 #5 C6 65 64 3 1 129.325 8.371 0.005 0.035 0.300
N1 C6 #6 C5 10 3 64 2 112.503 -0.730 0.014 -0.007 0.300
C5 C6 #6 N1 64 3 10 2 112.503 -0.730 0.011 -0.006 0.300
N1 C6 #6 O6 10 3 7 0 121.845 -5.307 0.014 -0.064 0.353
O6 C6 #6 N1 7 3 10 0 121.845 -5.307 0.005 -0.049 0.771
C5 C6 #6 O6 64 3 7 2 125.652 1.519 0.011 0.013 0.300
O6 C6 #6 C5 7 3 64 2 125.652 1.519 0.005 0.005 0.300
C5 N7 #7 N8 64 65 39 0 100.848 -0.702 0.005 -0.006 0.644
N8 N7 #7 C5 39 65 64 0 100.848 -0.702 0.008 -0.007 0.528
N7 N8 #8 N9 65 39 65 0 118.145 1.248 0.008 0.017 0.706
N9 N8 #8 N7 65 39 65 0 118.145 1.248 0.010 0.022 0.706
N7 N8 #8 H8 65 39 23 0 120.867 2.515 0.008 0.014 0.281
H8 N8 #8 N7 23 39 65 0 120.867 2.515 0.006 -0.005 -0.122
N9 N8 #8 H8 65 39 23 0 120.987 2.635 0.010 0.019 0.281
H8 N8 #8 N9 23 39 65 0 120.987 2.635 0.006 -0.005 -0.122
C4 N9 #9 N8 64 65 39 0 101.194 -0.356 0.000 0.000 0.644
N8 N9 #9 C4 39 65 64 0 101.194 -0.356 0.010 -0.005 0.528
N3 C3 #11 H13 10 1 5 0 109.106 1.460 0.015 0.014 0.261
H13 C3 #11 N3 5 1 10 0 109.106 1.460 0.002 0.000 0.043
N3 C3 #11 H23 10 1 5 0 111.684 4.038 0.015 0.040 0.261
H23 C3 #11 N3 5 1 10 0 111.684 4.038 0.000 0.000 0.043
N3 C3 #11 H33 10 1 5 0 109.104 1.458 0.015 0.014 0.261
H33 C3 #11 N3 5 1 10 0 109.104 1.458 0.001 0.000 0.043
H13 C3 #11 H23 5 1 5 0 108.620 -0.216 0.002 0.000 0.115
H23 C3 #11 H13 5 1 5 0 108.620 -0.216 0.000 0.000 0.115
H13 C3 #11 H33 5 1 5 0 109.686 0.850 0.002 0.000 0.115
H33 C3 #11 H13 5 1 5 0 109.686 0.850 0.001 0.000 0.115
H23 C3 #11 H33 5 1 5 0 108.620 -0.216 0.000 0.000 0.115
H33 C3 #11 H23 5 1 5 0 108.620 -0.216 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0681
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 H1 #13 3 10 3 28 0.000 0.000 -0.030
C2 N1 H1 C6 #6 3 10 28 3 0.000 0.000 -0.030
C6 N1 H1 C2 #2 3 10 28 3 0.000 0.000 -0.030
N1 C2 N3 O2 #10 10 3 10 7 0.000 0.000 0.113
N1 C2 O2 N3 #3 10 3 7 10 0.000 0.000 0.113
N3 C2 O2 N1 #1 10 3 7 10 0.000 0.000 0.113
C2 N3 C4 C3 #11 3 10 64 1 0.000 0.000 -0.020
C2 N3 C3 C4 #4 3 10 1 64 0.000 0.000 -0.020
C4 N3 C3 C2 #2 64 10 1 3 0.000 0.000 -0.020
N3 C4 C5 N9 #9 10 64 64 65 0.000 0.000 0.040
N3 C4 N9 C5 #5 10 64 65 64 0.000 0.000 0.040
C5 C4 N9 N3 #3 64 64 65 10 0.000 0.000 0.040
C4 C5 C6 N7 #7 64 64 3 65 0.000 0.000 0.040
C4 C5 N7 C6 #6 64 64 65 3 0.000 0.000 0.040
C6 C5 N7 C4 #4 3 64 65 64 0.000 0.000 0.040
N1 C6 C5 O6 #12 10 3 64 7 0.000 0.000 0.116
N1 C6 O6 C5 #5 10 3 7 64 0.000 0.000 0.116
C5 C6 O6 N1 #1 64 3 7 10 0.000 0.000 0.116
N7 N8 N9 H8 #17 65 39 65 23 0.000 0.000 0.062
N7 N8 H8 N9 #9 65 39 23 65 0.000 0.000 0.062
N9 N8 H8 N7 #7 65 39 23 65 0.000 0.000 0.062
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 10 3 10 64 0 -0.001 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 C3 10 3 10 1 0 180.000 0.000 0.000 6.000 0.000
N1 C6 #6 C5 #5 C4 10 3 64 64 1 0.001 0.000 0.000 2.500 0.000
N1 C6 #6 C5 #5 N7 10 3 64 65 1 -180.000 0.000 0.000 2.500 0.000
C2 N1 #1 C6 #6 C5 3 10 3 64 2 -0.001 0.000 0.000 6.000 0.000
C2 N1 #1 C6 #6 O6 3 10 3 7 0 180.000 0.000 0.776 -0.585 -0.145
C2 N3 #3 C4 #4 C5 3 10 64 64 0 0.001 0.000 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 3 10 64 65 0 -180.000 0.000 0.000 6.000 0.000
C2 N3 #3 C3 #11 H13 3 10 1 5 0 -120.091 0.518 -2.099 1.363 0.021
C2 N3 #3 C3 #11 H23 3 10 1 5 0 0.000 -2.078 -2.099 1.363 0.021
C2 N3 #3 C3 #11 H33 3 10 1 5 0 120.090 0.518 -2.099 1.363 0.021
N3 C2 #2 N1 #1 C6 10 3 10 3 0 0.001 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 10 3 10 28 0 -180.000 0.000 0.000 3.495 1.291
N3 C4 #4 C5 #5 C6 10 64 64 3 0 -0.001 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 10 64 64 65 0 180.000 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #9 N8 10 64 65 39 0 -180.000 0.000 0.000 7.000 0.000
C4 N3 #3 C2 #2 O2 64 10 3 7 0 -180.000 0.000 0.000 6.000 0.000
C4 N3 #3 C3 #11 H13 64 10 1 5 0 59.910 0.000 0.000 0.000 0.300
C4 N3 #3 C3 #11 H23 64 10 1 5 0 -180.000 0.000 0.000 0.000 0.300
C4 N3 #3 C3 #11 H33 64 10 1 5 0 -59.910 0.000 0.000 0.000 0.300
C4 C5 #5 C6 #6 O6 64 64 3 7 1 -180.000 0.000 0.000 2.500 0.000
C4 C5 #5 N7 #7 N8 64 64 65 39 0 0.000 0.000 0.000 7.000 0.000
C4 N9 #9 N8 #8 N7 64 65 39 65 0 0.000 0.000 0.000 4.000 0.000
C4 N9 #9 N8 #8 H8 64 65 39 23 0 180.000 0.000 0.000 4.000 0.000
C5 C4 #4 N3 #3 C3 64 64 10 1 0 -180.000 0.000 0.000 6.000 0.000
C5 C4 #4 N9 #9 N8 64 64 65 39 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #1 H1 64 3 10 28 2 -180.000 0.000 0.000 6.000 0.000
C5 N7 #7 N8 #8 N9 64 65 39 65 0 0.000 0.000 0.000 4.000 0.000
C5 N7 #7 N8 #8 H8 64 65 39 23 0 -180.000 0.000 0.000 4.000 0.000
C6 N1 #1 C2 #2 O2 3 10 3 7 0 -180.000 0.000 0.776 -0.585 -0.145
C6 C5 #5 C4 #4 N9 3 64 64 65 0 180.000 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #7 N8 3 64 65 39 0 -180.000 0.000 0.000 7.000 0.000
N7 C5 #5 C4 #4 N9 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000
N7 C5 #5 C6 #6 O6 65 64 3 7 1 0.000 0.000 0.000 2.500 0.000
N9 C4 #4 N3 #3 C3 65 64 10 1 0 -0.001 0.000 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -0.001 0.981 1.435 4.975 -0.454
O2 C2 #2 N3 #3 C3 7 3 10 1 0 0.001 -0.466 -0.319 6.294 -0.147
O6 C6 #6 N1 #1 H1 7 3 10 28 0 0.000 0.981 1.435 4.975 -0.454
TOTAL TORSION STRAIN ENERGY = 0.4541
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.738 12.496 26.519 -14.023 -94.192 -1.042
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.687 4.199 6.125 -1.925 -15.687 4.055 0.068
C5 #5 C2 #2 2.804 2.987 4.528 -1.541 12.211 4.095 0.067
C6 #6 N3 #3 2.883 1.471 2.518 -1.047 -25.720 3.938 0.070
N7 #7 N1 #1 3.649 -0.057 0.162 -0.219 23.320 3.890 0.072
N7 #7 C2 #2 4.125 -0.065 0.038 -0.103 -38.786 3.938 0.070
N7 #7 N3 #3 3.561 -0.038 0.219 -0.257 20.628 3.890 0.072
N8 #8 N1 #1 4.340 -0.056 0.020 -0.076 -20.980 3.938 0.072
N8 #8 C2 #2 4.404 -0.053 0.019 -0.072 29.118 3.984 0.070
N8 #8 N3 #3 3.438 0.037 0.386 -0.349 -17.100 3.938 0.072
N8 #8 C6 #6 3.498 0.023 0.350 -0.326 28.447 3.984 0.070
N9 #9 N1 #1 4.010 -0.069 0.049 -0.118 28.327 3.890 0.072
N9 #9 C2 #2 3.660 -0.050 0.175 -0.225 -32.743 3.938 0.070
N9 #9 C6 #6 3.597 -0.035 0.217 -0.252 -34.562 3.938 0.070
O2 #10 C4 #4 3.536 -0.019 0.218 -0.237 -13.928 3.916 0.061
O2 #10 C5 #5 4.031 -0.059 0.042 -0.101 -9.405 3.916 0.061
O2 #10 C6 #6 3.564 -0.055 0.136 -0.192 -28.127 3.776 0.066
C3 #11 N1 #1 3.711 -0.061 0.137 -0.198 -9.737 3.914 0.070
C3 #11 C5 #5 3.769 -0.044 0.177 -0.221 3.969 4.075 0.067
C3 #11 C6 #6 4.335 -0.054 0.021 -0.075 16.274 3.961 0.068
C3 #11 N8 #8 4.227 -0.061 0.030 -0.091 13.189 3.961 0.070
C3 #11 N9 #9 2.950 1.018 1.890 -0.871 -17.607 3.914 0.070
C3 #11 O2 #10 2.824 0.972 1.804 -0.831 -14.825 3.747 0.067
O6 #12 C2 #2 3.586 -0.058 0.126 -0.184 -26.936 3.776 0.066
O6 #12 N3 #3 4.109 -0.053 0.019 -0.072 19.258 3.717 0.070
O6 #12 C4 #4 3.619 -0.040 0.164 -0.204 -13.611 3.916 0.061
O6 #12 N7 #7 3.007 0.340 0.894 -0.554 32.822 3.717 0.070
O6 #12 N8 #8 4.234 -0.049 0.015 -0.064 -25.009 3.776 0.068
H1 #13 C4 #4 3.695 -0.026 0.011 -0.036 11.541 3.403 0.031
H1 #13 C5 #5 3.265 -0.029 0.053 -0.082 5.638 3.403 0.031
H1 #13 O2 #10 2.419 -0.019 0.022 -0.041 -21.276 2.443 0.019
H1 #13 O6 #12 2.474 -0.019 0.016 -0.035 -20.812 2.443 0.019
H13 #14 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027
H13 #14 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025
H13 #14 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030
H13 #14 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036
H23 #15 C2 #2 2.568 0.872 1.388 -0.516 0.000 3.633 0.027
H23 #15 C4 #4 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025
H23 #15 O2 #10 2.407 0.741 1.276 -0.535 0.000 3.280 0.036
H33 #16 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027
H33 #16 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025
H33 #16 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030
H33 #16 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036
H8 #17 C4 #4 3.052 -0.006 0.122 -0.127 7.627 3.403 0.031
H8 #17 C5 #5 3.050 -0.005 0.123 -0.128 4.400 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUWGAD
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 CL1 #2 12 N1 #3 8 C11 #4 1
C2 #5 1 C3 #6 1 N4 #7 34 C41 #8 1
C42 #9 1 H111 #10 5 H112 #11 5 H113 #12 5
H21 #13 5 H22 #14 5 H31 #15 5 H32 #16 5
H411 #17 5 H412 #18 5 H413 #19 5 H421 #20 5
H422 #21 5 H423 #22 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P CL1 #2 CL N1 #3 NR C11 #4 CR
C2 #5 CR C3 #6 CR N4 #7 NR+ C41 #8 CR
C42 #9 CR H111 #10 HC H112 #11 HC H113 #12 HC
H21 #13 HC H22 #14 HC H31 #15 HC H32 #16 HC
H411 #17 HC H412 #18 HC H413 #19 HC H421 #20 HC
H422 #21 HC H423 #22 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.671 CL1 #2 -0.211 N1 #3 -0.651 C11 #4 0.270
C2 #5 0.270 C3 #6 0.503 N4 #7 -0.858 C41 #8 0.503
C42 #9 0.503 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000
H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000
H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000
H422 #21 0.000 H423 #22 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 C11 #4 0.000
C2 #5 0.000 C3 #6 0.000 N4 #7 1.000 C41 #8 0.000
C42 #9 0.000 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000
H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000
H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000
H422 #21 0.000 H423 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -12.37378
Bond Stretching 3.28656
Angle Bending 7.28810
Out-of-Plane Bending 0.00000
Stretch-Bend -0.66787
Bond Torsion
Rotatable Bonds -0.00681
Ring Bonds 0.58006
Total Torsion 0.57325
Nonbonded
vdW Repulsion 41.63900
vdW Attraction -22.96669
Net vdW 18.67230
Electrostatic -41.52612
RMS gradient = 2.42E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 CL1 #2 26 12 0 2.099 2.100 -0.001 0.000 2.448
P1 #1 N1 #3 26 8 0 1.694 1.699 -0.005 0.006 4.027
P1 #1 N4 #7 26 34 0 1.835 1.748 0.087 1.557 3.395
N1 #3 C11 #4 8 1 0 1.455 1.451 0.004 0.006 5.084
N1 #3 C2 #5 8 1 0 1.455 1.451 0.004 0.006 5.084
C11 #4 H111 #10 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #4 H112 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #4 H113 #12 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #5 C3 #6 1 1 0 1.520 1.508 0.012 0.045 4.258
C2 #5 H21 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #5 H22 #14 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #6 N4 #7 1 34 0 1.528 1.480 0.048 0.578 3.844
C3 #6 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #6 H32 #16 1 5 0 1.097 1.093 0.004 0.006 4.766
N4 #7 C41 #8 34 1 0 1.532 1.480 0.052 0.686 3.844
N4 #7 C42 #9 34 1 0 1.518 1.480 0.038 0.367 3.844
C41 #8 H411 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #8 H412 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C41 #8 H413 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C42 #9 H421 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C42 #9 H422 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C42 #9 H423 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.2866
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 P1 #1 N1 12 26 8 0 106.631 110.069 -3.438 0.273 1.028
CL1 P1 #1 N4 12 26 34 0 96.578 90.565 6.013 1.145 1.508
N1 P1 #1 N4 8 26 34 0 91.373 93.096 -1.723 0.099 1.509
P1 N1 #3 C11 26 8 1 0 118.520 112.630 5.890 0.675 0.926
P1 N1 #3 C2 26 8 1 0 115.962 112.630 3.332 0.220 0.926
C11 N1 #3 C2 1 8 1 0 112.914 107.018 5.896 0.797 1.090
N1 C11 #4 H111 8 1 5 0 110.672 110.297 0.375 0.002 0.653
N1 C11 #4 H112 8 1 5 0 111.825 110.297 1.528 0.033 0.653
N1 C11 #4 H113 8 1 5 0 111.443 110.297 1.146 0.019 0.653
H111 C11 #4 H112 5 1 5 0 108.094 108.836 -0.742 0.006 0.516
H111 C11 #4 H113 5 1 5 0 106.338 108.836 -2.498 0.072 0.516
H112 C11 #4 H113 5 1 5 0 108.248 108.836 -0.588 0.004 0.516
N1 C2 #5 C3 8 1 1 0 105.741 108.290 -2.549 0.113 0.777
N1 C2 #5 H21 8 1 5 0 111.538 110.297 1.241 0.022 0.653
N1 C2 #5 H22 8 1 5 0 111.638 110.297 1.341 0.025 0.653
C3 C2 #5 H21 1 1 5 0 110.570 110.549 0.022 0.000 0.636
C3 C2 #5 H22 1 1 5 0 109.777 110.549 -0.772 0.008 0.636
H21 C2 #5 H22 5 1 5 0 107.598 108.836 -1.238 0.017 0.516
C2 C3 #6 N4 1 1 34 0 105.906 106.493 -0.587 0.009 1.179
C2 C3 #6 H31 1 1 5 0 112.999 110.549 2.450 0.082 0.636
C2 C3 #6 H32 1 1 5 0 111.560 110.549 1.011 0.014 0.636
N4 C3 #6 H31 34 1 5 0 108.598 106.224 2.374 0.106 0.872
N4 C3 #6 H32 34 1 5 0 108.274 106.224 2.050 0.079 0.872
H31 C3 #6 H32 5 1 5 0 109.312 108.836 0.476 0.003 0.516
P1 N4 #7 C3 26 34 1 0 105.092 112.004 -6.912 1.002 0.913
P1 N4 #7 C41 26 34 1 0 106.574 112.004 -5.430 0.612 0.913
P1 N4 #7 C42 26 34 1 0 114.442 112.004 2.438 0.117 0.913
C3 N4 #7 C41 1 34 1 0 111.620 112.251 -0.631 0.008 0.862
C3 N4 #7 C42 1 34 1 0 111.656 112.251 -0.595 0.007 0.862
C41 N4 #7 C42 1 34 1 0 107.413 112.251 -4.838 0.457 0.862
N4 C41 #8 H411 34 1 5 0 107.904 106.224 1.680 0.053 0.872
N4 C41 #8 H412 34 1 5 0 108.785 106.224 2.561 0.123 0.872
N4 C41 #8 H413 34 1 5 0 110.571 106.224 4.347 0.350 0.872
H411 C41 #8 H412 5 1 5 0 109.731 108.836 0.895 0.009 0.516
H411 C41 #8 H413 5 1 5 0 109.346 108.836 0.510 0.003 0.516
H412 C41 #8 H413 5 1 5 0 110.459 108.836 1.623 0.029 0.516
N4 C42 #9 H421 34 1 5 0 110.493 106.224 4.269 0.338 0.872
N4 C42 #9 H422 34 1 5 0 107.794 106.224 1.570 0.047 0.872
N4 C42 #9 H423 34 1 5 0 109.397 106.224 3.173 0.188 0.872
H421 C42 #9 H422 5 1 5 0 107.671 108.836 -1.165 0.015 0.516
H421 C42 #9 H423 5 1 5 0 111.820 108.836 2.984 0.099 0.516
H422 C42 #9 H423 5 1 5 0 109.565 108.836 0.729 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 7.2881
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 P1 #1 N1 12 26 8 0 106.631 -3.438 -0.001 0.002 0.250
N1 P1 #1 CL1 8 26 12 0 106.631 -3.438 -0.005 0.010 0.250
CL1 P1 #1 N4 12 26 34 0 96.578 6.013 -0.001 -0.004 0.250
N4 P1 #1 CL1 34 26 12 0 96.578 6.013 0.087 0.328 0.250
N1 P1 #1 N4 8 26 34 0 91.373 -1.723 -0.005 0.006 0.300
N4 P1 #1 N1 34 26 8 0 91.373 -1.723 0.087 -0.113 0.300
P1 N1 #3 C11 26 8 1 0 118.520 5.890 -0.005 -0.034 0.500
C11 N1 #3 P1 1 8 26 0 118.520 5.890 0.004 0.018 0.300
P1 N1 #3 C2 26 8 1 0 115.962 3.332 -0.005 -0.019 0.500
C2 N1 #3 P1 1 8 26 0 115.962 3.332 0.004 0.010 0.300
C11 N1 #3 C2 1 8 1 0 112.914 5.896 0.004 0.019 0.312
C2 N1 #3 C11 1 8 1 0 112.914 5.896 0.004 0.018 0.312
N1 C11 #4 H111 8 1 5 0 110.672 0.375 0.004 0.001 0.358
H111 C11 #4 N1 5 1 8 0 110.672 0.375 0.003 0.000 0.027
N1 C11 #4 H112 8 1 5 0 111.825 1.528 0.004 0.006 0.358
H112 C11 #4 N1 5 1 8 0 111.825 1.528 0.003 0.000 0.027
N1 C11 #4 H113 8 1 5 0 111.443 1.146 0.004 0.004 0.358
H113 C11 #4 N1 5 1 8 0 111.443 1.146 0.004 0.000 0.027
H111 C11 #4 H112 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115
H112 C11 #4 H111 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115
H111 C11 #4 H113 5 1 5 0 106.338 -2.498 0.003 -0.002 0.115
H113 C11 #4 H111 5 1 5 0 106.338 -2.498 0.004 -0.003 0.115
H112 C11 #4 H113 5 1 5 0 108.248 -0.588 0.003 -0.001 0.115
H113 C11 #4 H112 5 1 5 0 108.248 -0.588 0.004 -0.001 0.115
N1 C2 #5 C3 8 1 1 0 105.741 -2.549 0.004 -0.007 0.282
C3 C2 #5 N1 1 1 8 0 105.741 -2.549 0.012 -0.011 0.136
N1 C2 #5 H21 8 1 5 0 111.538 1.241 0.004 0.004 0.358
H21 C2 #5 N1 5 1 8 0 111.538 1.241 0.002 0.000 0.027
N1 C2 #5 H22 8 1 5 0 111.638 1.341 0.004 0.005 0.358
H22 C2 #5 N1 5 1 8 0 111.638 1.341 0.004 0.000 0.027
C3 C2 #5 H21 1 1 5 0 110.570 0.022 0.012 0.000 0.227
H21 C2 #5 C3 5 1 1 0 110.570 0.022 0.002 0.000 0.070
C3 C2 #5 H22 1 1 5 0 109.777 -0.772 0.012 -0.005 0.227
H22 C2 #5 C3 5 1 1 0 109.777 -0.772 0.004 -0.001 0.070
H21 C2 #5 H22 5 1 5 0 107.598 -1.238 0.002 -0.001 0.115
H22 C2 #5 H21 5 1 5 0 107.598 -1.238 0.004 -0.002 0.115
C2 C3 #6 N4 1 1 34 0 105.906 -0.587 0.012 -0.004 0.236
N4 C3 #6 C2 34 1 1 0 105.906 -0.587 0.048 -0.031 0.436
C2 C3 #6 H31 1 1 5 0 112.999 2.450 0.012 0.017 0.227
H31 C3 #6 C2 5 1 1 0 112.999 2.450 0.002 0.001 0.070
C2 C3 #6 H32 1 1 5 0 111.560 1.011 0.012 0.007 0.227
H32 C3 #6 C2 5 1 1 0 111.560 1.011 0.004 0.001 0.070
N4 C3 #6 H31 34 1 5 0 108.598 2.374 0.048 0.098 0.342
H31 C3 #6 N4 5 1 34 0 108.598 2.374 0.002 0.000 -0.003
N4 C3 #6 H32 34 1 5 0 108.274 2.050 0.048 0.084 0.342
H32 C3 #6 N4 5 1 34 0 108.274 2.050 0.004 0.000 -0.003
H31 C3 #6 H32 5 1 5 0 109.312 0.476 0.002 0.000 0.115
H32 C3 #6 H31 5 1 5 0 109.312 0.476 0.004 0.001 0.115
P1 N4 #7 C3 26 34 1 0 105.092 -6.912 0.087 -0.755 0.500
C3 N4 #7 P1 1 34 26 0 105.092 -6.912 0.048 -0.250 0.300
P1 N4 #7 C41 26 34 1 0 106.574 -5.430 0.087 -0.593 0.500
C41 N4 #7 P1 1 34 26 0 106.574 -5.430 0.052 -0.215 0.300
P1 N4 #7 C42 26 34 1 0 114.442 2.438 0.087 0.266 0.500
C42 N4 #7 P1 1 34 26 0 114.442 2.438 0.038 0.069 0.300
C3 N4 #7 C41 1 34 1 0 111.620 -0.631 0.048 -0.015 0.202
C41 N4 #7 C3 1 34 1 0 111.620 -0.631 0.052 -0.017 0.202
C3 N4 #7 C42 1 34 1 0 111.656 -0.595 0.048 -0.014 0.202
C42 N4 #7 C3 1 34 1 0 111.656 -0.595 0.038 -0.011 0.202
C41 N4 #7 C42 1 34 1 0 107.413 -4.838 0.052 -0.129 0.202
C42 N4 #7 C41 1 34 1 0 107.413 -4.838 0.038 -0.093 0.202
N4 C41 #8 H411 34 1 5 0 107.904 1.680 0.052 0.076 0.342
H411 C41 #8 N4 5 1 34 0 107.904 1.680 0.002 0.000 -0.003
N4 C41 #8 H412 34 1 5 0 108.785 2.561 0.052 0.115 0.342
H412 C41 #8 N4 5 1 34 0 108.785 2.561 0.003 0.000 -0.003
N4 C41 #8 H413 34 1 5 0 110.571 4.347 0.052 0.196 0.342
H413 C41 #8 N4 5 1 34 0 110.571 4.347 0.001 0.000 -0.003
H411 C41 #8 H412 5 1 5 0 109.731 0.895 0.002 0.001 0.115
H412 C41 #8 H411 5 1 5 0 109.731 0.895 0.003 0.001 0.115
H411 C41 #8 H413 5 1 5 0 109.346 0.510 0.002 0.000 0.115
H413 C41 #8 H411 5 1 5 0 109.346 0.510 0.001 0.000 0.115
H412 C41 #8 H413 5 1 5 0 110.459 1.623 0.003 0.001 0.115
H413 C41 #8 H412 5 1 5 0 110.459 1.623 0.001 0.001 0.115
N4 C42 #9 H421 34 1 5 0 110.493 4.269 0.038 0.139 0.342
H421 C42 #9 N4 5 1 34 0 110.493 4.269 0.000 0.000 -0.003
N4 C42 #9 H422 34 1 5 0 107.794 1.570 0.038 0.051 0.342
H422 C42 #9 N4 5 1 34 0 107.794 1.570 0.003 0.000 -0.003
N4 C42 #9 H423 34 1 5 0 109.397 3.173 0.038 0.103 0.342
H423 C42 #9 N4 5 1 34 0 109.397 3.173 0.002 0.000 -0.003
H421 C42 #9 H422 5 1 5 0 107.671 -1.165 0.000 0.000 0.115
H422 C42 #9 H421 5 1 5 0 107.671 -1.165 0.003 -0.001 0.115
H421 C42 #9 H423 5 1 5 0 111.820 2.984 0.000 0.000 0.115
H423 C42 #9 H421 5 1 5 0 111.820 2.984 0.002 0.001 0.115
H422 C42 #9 H423 5 1 5 0 109.565 0.729 0.003 0.001 0.115
H423 C42 #9 H422 5 1 5 0 109.565 0.729 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6679
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
CL1 P1 N1 N4 #7 12 26 8 34 82.591 0.000 0.000
CL1 P1 N4 N1 #3 12 26 34 8 -73.031 0.000 0.000
N1 P1 N4 CL1 #2 8 26 34 12 71.886 0.000 0.000
P1 N1 C11 C2 #5 26 8 1 1 -35.944 0.000 0.000
P1 N1 C2 C11 #4 26 8 1 1 35.006 0.000 0.000
C11 N1 C2 P1 #1 1 8 1 26 -34.053 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 C11 #4 H111 26 8 1 5 0 -169.309 0.028 0.000 -0.300 0.500
P1 N1 #3 C11 #4 H112 26 8 1 5 0 70.115 -0.231 0.000 -0.300 0.500
P1 N1 #3 C11 #4 H113 26 8 1 5 0 -51.196 -0.156 0.000 -0.300 0.500
P1 N1 #3 C2 #5 C3 26 8 1 1 5 22.865 0.203 0.000 0.000 0.297
P1 N1 #3 C2 #5 H21 26 8 1 5 0 143.110 0.230 0.000 -0.300 0.500
P1 N1 #3 C2 #5 H22 26 8 1 5 0 -96.476 0.037 0.000 -0.300 0.500
P1 N4 #7 C3 #6 C2 26 34 1 1 5 39.492 0.052 0.000 0.000 0.198
P1 N4 #7 C3 #6 H31 26 34 1 5 0 161.130 0.056 0.000 0.000 0.250
P1 N4 #7 C3 #6 H32 26 34 1 5 0 -80.277 0.064 0.000 0.000 0.250
P1 N4 #7 C41 #8 H411 26 34 1 5 0 -174.354 0.005 0.000 0.000 0.250
P1 N4 #7 C41 #8 H412 26 34 1 5 0 66.657 0.008 0.000 0.000 0.250
P1 N4 #7 C41 #8 H413 26 34 1 5 0 -54.810 0.005 0.000 0.000 0.250
P1 N4 #7 C42 #9 H421 26 34 1 5 0 73.916 0.032 0.000 0.000 0.250
P1 N4 #7 C42 #9 H422 26 34 1 5 0 -168.677 0.021 0.000 0.000 0.250
P1 N4 #7 C42 #9 H423 26 34 1 5 0 -49.608 0.018 0.000 0.000 0.250
CL1 P1 #1 N1 #3 C11 12 26 8 1 0 123.939 0.469 0.000 0.000 0.474
CL1 P1 #1 N1 #3 C2 12 26 8 1 0 -96.821 0.320 0.000 0.000 0.474
CL1 P1 #1 N4 #7 C3 12 26 34 1 0 83.477 0.105 0.000 0.000 0.316
CL1 P1 #1 N4 #7 C41 12 26 34 1 0 -157.941 0.094 0.000 0.000 0.316
CL1 P1 #1 N4 #7 C42 12 26 34 1 0 -39.371 0.084 0.000 0.000 0.316
N1 P1 #1 N4 #7 C3 8 26 34 1 5 -23.438 0.211 0.000 0.000 0.316
N1 P1 #1 N4 #7 C41 8 26 34 1 0 95.144 0.200 0.000 0.000 0.316
N1 P1 #1 N4 #7 C42 8 26 34 1 0 -146.286 0.189 0.000 0.000 0.316
N1 C2 #5 C3 #6 N4 8 1 1 34 5 -39.409 0.250 0.200 -0.800 1.500
N1 C2 #5 C3 #6 H31 8 1 1 5 0 -158.175 -0.099 -0.744 -1.235 0.337
N1 C2 #5 C3 #6 H32 8 1 1 5 0 78.182 -1.561 -0.744 -1.235 0.337
C11 N1 #3 P1 #1 N4 1 8 26 34 0 -138.780 0.368 0.000 0.000 0.474
C11 N1 #3 C2 #5 C3 1 8 1 1 0 164.343 0.092 -0.439 0.786 0.272
C11 N1 #3 C2 #5 H21 1 8 1 5 0 -75.412 -0.028 0.393 -0.385 0.562
C11 N1 #3 C2 #5 H22 1 8 1 5 0 45.002 0.225 0.393 -0.385 0.562
C2 N1 #3 P1 #1 N4 1 8 26 34 5 0.460 0.474 0.000 0.000 0.474
C2 N1 #3 C11 #4 H111 1 8 1 5 0 50.282 0.130 0.393 -0.385 0.562
C2 N1 #3 C11 #4 H112 1 8 1 5 0 -70.295 -0.039 0.393 -0.385 0.562
C2 N1 #3 C11 #4 H113 1 8 1 5 0 168.394 0.039 0.393 -0.385 0.562
C2 C3 #6 N4 #7 C41 1 1 34 1 0 -75.639 0.040 0.000 0.000 0.250
C2 C3 #6 N4 #7 C42 1 1 34 1 0 164.115 0.041 0.000 0.000 0.250
C3 N4 #7 C41 #8 H411 1 34 1 5 0 -60.138 0.000 0.000 0.000 0.247
C3 N4 #7 C41 #8 H412 1 34 1 5 0 -179.127 0.000 0.000 0.000 0.247
C3 N4 #7 C41 #8 H413 1 34 1 5 0 59.405 0.000 0.000 0.000 0.247
C3 N4 #7 C42 #9 H421 1 34 1 5 0 -45.305 0.035 0.000 0.000 0.247
C3 N4 #7 C42 #9 H422 1 34 1 5 0 72.101 0.024 0.000 0.000 0.247
C3 N4 #7 C42 #9 H423 1 34 1 5 0 -168.829 0.021 0.000 0.000 0.247
N4 C3 #6 C2 #5 H21 34 1 1 5 0 -160.285 0.028 0.692 -0.530 0.278
N4 C3 #6 C2 #5 H22 34 1 1 5 0 81.152 -0.041 0.692 -0.530 0.278
C41 N4 #7 C3 #6 H31 1 34 1 5 0 46.000 0.032 0.000 0.000 0.247
C41 N4 #7 C3 #6 H32 1 34 1 5 0 164.592 0.038 0.000 0.000 0.247
C41 N4 #7 C42 #9 H421 1 34 1 5 0 -167.989 0.024 0.000 0.000 0.247
C41 N4 #7 C42 #9 H422 1 34 1 5 0 -50.583 0.015 0.000 0.000 0.247
C41 N4 #7 C42 #9 H423 1 34 1 5 0 68.487 0.012 0.000 0.000 0.247
C42 N4 #7 C3 #6 H31 1 34 1 5 0 -74.247 0.033 0.000 0.000 0.247
C42 N4 #7 C3 #6 H32 1 34 1 5 0 44.346 0.039 0.000 0.000 0.247
C42 N4 #7 C41 #8 H411 1 34 1 5 0 62.568 0.001 0.000 0.000 0.247
C42 N4 #7 C41 #8 H412 1 34 1 5 0 -56.421 0.002 0.000 0.000 0.247
C42 N4 #7 C41 #8 H413 1 34 1 5 0 -177.888 0.001 0.000 0.000 0.247
H21 C2 #5 C3 #6 H31 5 1 1 5 0 80.949 -1.102 0.284 -1.386 0.314
H21 C2 #5 C3 #6 H32 5 1 1 5 0 -42.694 -0.331 0.284 -1.386 0.314
H22 C2 #5 C3 #6 H31 5 1 1 5 0 -37.613 -0.166 0.284 -1.386 0.314
H22 C2 #5 C3 #6 H32 5 1 1 5 0 -161.256 -0.066 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.5732
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-22.861 18.672 41.639 -22.967 -41.526 -0.007
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C11 #4 CL1 #2 4.182 -0.128 0.081 -0.209 -3.356 4.017 0.136
C2 #5 CL1 #2 3.870 -0.129 0.218 -0.347 -3.623 4.017 0.136
C3 #6 CL1 #2 3.456 0.141 0.865 -0.724 -7.547 4.017 0.136
C3 #6 C11 #4 3.693 -0.054 0.152 -0.206 9.037 3.938 0.068
N4 #7 C11 #4 3.801 -0.068 0.101 -0.169 -14.982 3.914 0.070
C41 #8 CL1 #2 4.301 -0.118 0.056 -0.174 -6.082 4.017 0.136
C41 #8 N1 #3 3.290 0.227 0.712 -0.485 -24.421 3.984 0.070
C41 #8 C11 #4 4.177 -0.060 0.032 -0.092 10.669 3.938 0.068
C41 #8 C2 #5 3.071 0.609 1.289 -0.680 10.838 3.938 0.068
C42 #9 CL1 #2 3.018 2.065 3.795 -1.730 -8.623 4.017 0.136
C42 #9 N1 #3 3.865 -0.068 0.103 -0.170 -20.830 3.984 0.070
C42 #9 C2 #5 3.791 -0.064 0.110 -0.174 8.807 3.938 0.068
H111 #10 P1 #1 3.647 -0.003 0.162 -0.165 0.000 4.087 0.039
H111 #10 C2 #5 2.625 0.620 1.051 -0.432 0.000 3.599 0.028
H112 #11 P1 #1 3.059 0.625 1.136 -0.510 0.000 4.087 0.039
H112 #11 C2 #5 2.795 0.268 0.557 -0.289 0.000 3.599 0.028
H113 #12 P1 #1 2.908 1.157 1.863 -0.706 0.000 4.087 0.039
H113 #12 CL1 #2 4.121 -0.039 0.014 -0.053 0.000 3.713 0.053
H113 #12 C2 #5 3.374 -0.022 0.063 -0.086 0.000 3.599 0.028
H21 #13 P1 #1 3.549 0.027 0.223 -0.196 0.000 4.087 0.039
H21 #13 C11 #4 2.832 0.219 0.485 -0.266 0.000 3.599 0.028
H21 #13 N4 #7 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030
H21 #13 H111 #10 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H22 #14 P1 #1 3.237 0.275 0.631 -0.355 0.000 4.087 0.039
H22 #14 C11 #4 2.606 0.678 1.131 -0.453 0.000 3.599 0.028
H22 #14 N4 #7 2.845 0.182 0.438 -0.256 0.000 3.563 0.030
H22 #14 C41 #8 2.907 0.141 0.365 -0.225 0.000 3.599 0.028
H22 #14 H111 #10 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022
H22 #14 H112 #11 2.545 0.026 0.144 -0.118 0.000 2.970 0.022
H31 #15 P1 #1 3.639 -0.001 0.166 -0.167 0.000 4.087 0.039
H31 #15 N1 #3 3.330 -0.011 0.093 -0.104 0.000 3.667 0.028
H31 #15 C41 #8 2.649 0.557 0.965 -0.408 0.000 3.599 0.028
H31 #15 C42 #9 2.866 0.181 0.427 -0.246 0.000 3.599 0.028
H31 #15 H21 #13 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022
H31 #15 H22 #14 2.411 0.098 0.265 -0.167 0.000 2.970 0.022
H32 #16 P1 #1 3.020 0.737 1.292 -0.554 0.000 4.087 0.039
H32 #16 CL1 #2 3.071 0.164 0.525 -0.361 0.000 3.713 0.053
H32 #16 N1 #3 2.791 0.354 0.679 -0.325 0.000 3.667 0.028
H32 #16 C41 #8 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H32 #16 C42 #9 2.625 0.622 1.055 -0.433 0.000 3.599 0.028
H32 #16 H21 #13 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H32 #16 H22 #14 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H411 #17 P1 #1 3.681 -0.010 0.144 -0.155 0.000 4.087 0.039
H411 #17 C2 #5 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028
H411 #17 C3 #6 2.747 0.345 0.669 -0.323 0.000 3.599 0.028
H411 #17 C42 #9 2.681 0.476 0.854 -0.377 0.000 3.599 0.028
H411 #17 H31 #15 2.413 0.097 0.263 -0.166 0.000 2.970 0.022
H412 #18 P1 #1 2.920 1.104 1.792 -0.688 0.000 4.087 0.039
H412 #18 N1 #3 3.919 -0.024 0.012 -0.036 0.000 3.667 0.028
H412 #18 C3 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H412 #18 C42 #9 2.643 0.571 0.985 -0.414 0.000 3.599 0.028
H413 #19 P1 #1 2.832 1.542 2.377 -0.835 0.000 4.087 0.039
H413 #19 N1 #3 2.970 0.132 0.350 -0.218 0.000 3.667 0.028
H413 #19 C11 #4 3.532 -0.028 0.036 -0.063 0.000 3.599 0.028
H413 #19 C2 #5 2.752 0.336 0.655 -0.319 0.000 3.599 0.028
H413 #19 C3 #6 2.781 0.289 0.587 -0.298 0.000 3.599 0.028
H413 #19 C42 #9 3.426 -0.025 0.052 -0.077 0.000 3.599 0.028
H413 #19 H112 #11 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H413 #19 H22 #14 2.280 0.245 0.485 -0.240 0.000 2.970 0.022
H413 #19 H31 #15 2.937 -0.022 0.025 -0.046 0.000 2.970 0.022
H421 #20 P1 #1 3.157 0.406 0.824 -0.418 0.000 4.087 0.039
H421 #20 CL1 #2 2.636 1.591 2.552 -0.961 0.000 3.713 0.053
H421 #20 C3 #6 2.663 0.520 0.914 -0.394 0.000 3.599 0.028
H421 #20 C41 #8 3.418 -0.025 0.054 -0.079 0.000 3.599 0.028
H421 #20 H31 #15 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H421 #20 H32 #16 2.298 0.218 0.445 -0.227 0.000 2.970 0.022
H422 #21 P1 #1 3.757 -0.023 0.112 -0.136 0.000 4.087 0.039
H422 #21 CL1 #2 4.085 -0.041 0.015 -0.056 0.000 3.713 0.053
H422 #21 C3 #6 2.834 0.216 0.481 -0.264 0.000 3.599 0.028
H422 #21 C41 #8 2.575 0.778 1.267 -0.489 0.000 3.599 0.028
H422 #21 H31 #15 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022
H422 #21 H32 #16 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022
H422 #21 H411 #17 2.331 0.176 0.384 -0.208 0.000 2.970 0.022
H422 #21 H412 #18 2.828 -0.019 0.040 -0.059 0.000 2.970 0.022
H423 #22 P1 #1 2.932 1.055 1.725 -0.671 0.000 4.087 0.039
H423 #22 CL1 #2 3.103 0.129 0.467 -0.337 0.000 3.713 0.053
H423 #22 C3 #6 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H423 #22 C41 #8 2.752 0.336 0.656 -0.320 0.000 3.599 0.028
H423 #22 H411 #17 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H423 #22 H412 #18 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUWKUB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 59
C4 #5 64 O9 #6 6 N6 #7 40 N5 #8 65
N2 #9 65 C3 #10 64 C7 #11 3 N8 #12 9
C11 #13 1 N12 #14 40 C10 #15 1 H101 #16 5
H102 #17 5 H103 #18 5 H122 #19 28 H121 #20 28
H6 #21 28
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 OFUR
C4 #5 C5B O9 #6 OR N6 #7 NC=N N5 #8 N5A
N2 #9 N5A C3 #10 C5B C7 #11 C=N N8 #12 N=C
C11 #13 CR N12 #14 NC=N C10 #15 CR H101 #16 HC
H102 #17 HC H103 #18 HC H122 #19 HNCN H121 #20 HNCN
H6 #21 HNCN
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 O1 #4 0.242
C4 #5 0.372 O9 #6 -0.217 N6 #7 -0.533 N5 #8 -0.410
N2 #9 -0.410 C3 #10 0.372 C7 #11 0.439 N8 #12 -0.513
C11 #13 0.931 N12 #14 -0.883 C10 #15 0.280 H101 #16 0.000
H102 #17 0.000 H103 #18 0.000 H122 #19 0.400 H121 #20 0.400
H6 #21 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000
C4 #5 0.000 O9 #6 0.000 N6 #7 0.000 N5 #8 0.000
N2 #9 0.000 C3 #10 0.000 C7 #11 0.000 N8 #12 0.000
C11 #13 0.000 N12 #14 0.000 C10 #15 0.000 H101 #16 0.000
H102 #17 0.000 H103 #18 0.000 H122 #19 0.000 H121 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 56.68430
Bond Stretching 2.50039
Angle Bending 8.87656
Out-of-Plane Bending -1.10991
Stretch-Bend 0.50289
Bond Torsion
Rotatable Bonds 16.59859
Ring Bonds 0.00797
Total Torsion 16.60655
Nonbonded
vdW Repulsion 34.55986
vdW Attraction -22.55799
Net vdW 12.00187
Electrostatic 17.30595
RMS gradient = 2.38E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C11 #13 12 1 0 1.793 1.773 0.020 0.081 2.974
CL2 #2 C11 #13 12 1 0 1.777 1.773 0.004 0.003 2.974
CL3 #3 C11 #13 12 1 0 1.782 1.773 0.009 0.015 2.974
O1 #4 N5 #8 59 65 0 1.385 1.388 -0.003 0.003 4.756
O1 #4 N2 #9 59 65 0 1.387 1.388 -0.001 0.001 4.756
C4 #5 N5 #8 64 65 0 1.330 1.335 -0.005 0.012 8.258
C4 #5 C3 #10 64 64 0 1.432 1.418 0.014 0.055 4.313
C4 #5 N12 #14 64 40 0 1.351 1.351 0.000 0.000 6.644
O9 #6 N8 #12 6 9 0 1.405 1.395 0.010 0.030 4.491
O9 #6 C10 #15 6 1 0 1.425 1.418 0.007 0.016 5.047
N6 #7 C3 #10 40 64 0 1.368 1.351 0.017 0.129 6.644
N6 #7 C7 #11 40 3 0 1.397 1.370 0.027 0.312 6.110
N6 #7 H6 #21 40 28 0 1.019 1.018 0.001 0.000 6.576
N2 #9 C3 #10 65 64 0 1.336 1.335 0.001 0.001 8.258
C7 #11 N8 #12 3 9 0 1.314 1.290 0.024 0.391 10.077
C7 #11 C11 #13 3 1 0 1.566 1.492 0.074 1.433 4.190
N12 #14 H122 #19 40 28 0 1.023 1.018 0.005 0.012 6.576
N12 #14 H121 #20 40 28 0 1.015 1.018 -0.003 0.005 6.576
C10 #15 H101 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #15 H102 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #15 H103 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.5004
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N5 O1 #4 N2 65 59 65 0 111.447 107.683 3.764 0.530 1.754
N5 C4 #5 C3 65 64 64 0 109.311 113.570 -4.259 0.375 0.916
N5 C4 #5 N12 65 64 40 0 123.685 129.125 -5.440 0.645 0.958
C3 C4 #5 N12 64 64 40 0 127.002 123.853 3.149 0.197 0.928
N8 O9 #6 C10 9 6 1 0 108.565 106.496 2.069 0.151 1.628
C3 N6 #7 C7 64 40 3 0 119.610 113.602 6.008 0.858 1.132
C3 N6 #7 H6 64 40 28 0 109.945 117.057 -7.112 0.767 0.659
C7 N6 #7 H6 3 40 28 0 114.048 114.808 -0.760 0.009 0.700
O1 N5 #8 C4 59 65 64 0 105.311 103.452 1.859 0.134 1.788
O1 N2 #9 C3 59 65 64 0 105.653 103.452 2.201 0.187 1.788
C4 C3 #10 N6 64 64 40 0 130.147 123.853 6.294 0.771 0.928
C4 C3 #10 N2 64 64 65 0 108.273 113.570 -5.297 0.584 0.916
N6 C3 #10 N2 40 64 65 0 121.567 129.125 -7.558 1.263 0.958
N6 C7 #11 N8 40 3 9 0 124.208 128.078 -3.870 0.285 0.844
N6 C7 #11 C11 40 3 1 0 118.341 118.457 -0.116 0.000 0.979
N8 C7 #11 C11 9 3 1 0 117.448 119.788 -2.340 0.119 0.978
O9 N8 #12 C7 6 9 3 0 111.631 106.872 4.759 0.758 1.579
CL1 C11 #13 CL2 12 1 12 0 109.575 110.422 -0.847 0.017 1.096
CL1 C11 #13 CL3 12 1 12 0 108.309 110.422 -2.113 0.109 1.096
CL1 C11 #13 C7 12 1 3 0 109.508 106.064 3.444 0.288 1.136
CL2 C11 #13 CL3 12 1 12 0 110.748 110.422 0.326 0.003 1.096
CL2 C11 #13 C7 12 1 3 0 108.195 106.064 2.131 0.111 1.136
CL3 C11 #13 C7 12 1 3 0 110.495 106.064 4.431 0.474 1.136
C4 N12 #14 H122 64 40 28 0 117.689 117.057 0.632 0.006 0.659
C4 N12 #14 H121 64 40 28 0 116.641 117.057 -0.416 0.003 0.659
H122 N12 #14 H121 28 40 28 0 112.351 109.160 3.191 0.122 0.560
O9 C10 #15 H101 6 1 5 0 108.399 108.577 -0.178 0.001 0.781
O9 C10 #15 H102 6 1 5 0 110.181 108.577 1.604 0.044 0.781
O9 C10 #15 H103 6 1 5 0 110.186 108.577 1.609 0.044 0.781
H101 C10 #15 H102 5 1 5 0 108.907 108.836 0.071 0.000 0.516
H101 C10 #15 H103 5 1 5 0 108.884 108.836 0.048 0.000 0.516
H102 C10 #15 H103 5 1 5 0 110.240 108.836 1.404 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 8.8766
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N5 O1 #4 N2 65 59 65 0 111.447 3.764 -0.003 -0.008 0.300
N2 O1 #4 N5 65 59 65 0 111.447 3.764 -0.001 -0.004 0.300
N5 C4 #5 C3 65 64 64 0 109.311 -4.259 -0.005 0.020 0.403
C3 C4 #5 N5 64 64 65 0 109.311 -4.259 0.014 -0.011 0.079
N5 C4 #5 N12 65 64 40 0 123.685 -5.440 -0.005 0.019 0.300
N12 C4 #5 N5 40 64 65 0 123.685 -5.440 0.000 0.001 0.300
C3 C4 #5 N12 64 64 40 0 127.002 3.149 0.014 0.032 0.300
N12 C4 #5 C3 40 64 64 0 127.002 3.149 0.000 -0.001 0.300
N8 O9 #6 C10 9 6 1 0 108.565 2.069 0.010 0.015 0.300
C10 O9 #6 N8 1 6 9 0 108.565 2.069 0.007 0.010 0.300
C3 N6 #7 C7 64 40 3 0 119.610 6.008 0.017 0.076 0.300
C7 N6 #7 C3 3 40 64 0 119.610 6.008 0.027 0.124 0.300
C3 N6 #7 H6 64 40 28 0 109.945 -7.112 0.017 -0.090 0.300
H6 N6 #7 C3 28 40 64 0 109.945 -7.112 0.001 -0.001 0.100
C7 N6 #7 H6 3 40 28 0 114.048 -0.760 0.027 -0.012 0.228
H6 N6 #7 C7 28 40 3 0 114.048 -0.760 0.001 0.000 0.104
O1 N5 #8 C4 59 65 64 0 105.311 1.859 -0.003 -0.015 1.177
C4 N5 #8 O1 64 65 59 0 105.311 1.859 -0.005 -0.013 0.594
O1 N2 #9 C3 59 65 64 0 105.653 2.201 -0.001 -0.009 1.177
C3 N2 #9 O1 64 65 59 0 105.653 2.201 0.001 0.004 0.594
C4 C3 #10 N6 64 64 40 0 130.147 6.294 0.014 0.064 0.300
N6 C3 #10 C4 40 64 64 0 130.147 6.294 0.017 0.079 0.300
C4 C3 #10 N2 64 64 65 0 108.273 -5.297 0.014 -0.014 0.079
N2 C3 #10 C4 65 64 64 0 108.273 -5.297 0.001 -0.006 0.403
N6 C3 #10 N2 40 64 65 0 121.567 -7.558 0.017 -0.095 0.300
N2 C3 #10 N6 65 64 40 0 121.567 -7.558 0.001 -0.006 0.300
N6 C7 #11 N8 40 3 9 0 124.208 -3.870 0.027 -0.069 0.260
N8 C7 #11 N6 9 3 40 0 124.208 -3.870 0.024 -0.157 0.680
N6 C7 #11 C11 40 3 1 0 118.341 -0.116 0.027 -0.002 0.300
C11 C7 #11 N6 1 3 40 0 118.341 -0.116 0.074 -0.006 0.300
N8 C7 #11 C11 9 3 1 0 117.448 -2.340 0.024 -0.042 0.300
C11 C7 #11 N8 1 3 9 0 117.448 -2.340 0.074 -0.131 0.300
O9 N8 #12 C7 6 9 3 0 111.631 4.759 0.010 0.035 0.300
C7 N8 #12 O9 3 9 6 0 111.631 4.759 0.024 0.085 0.300
CL1 C11 #13 CL2 12 1 12 0 109.575 -0.847 0.020 -0.021 0.508
CL2 C11 #13 CL1 12 1 12 0 109.575 -0.847 0.004 -0.004 0.508
CL1 C11 #13 CL3 12 1 12 0 108.309 -2.113 0.020 -0.054 0.508
CL3 C11 #13 CL1 12 1 12 0 108.309 -2.113 0.009 -0.023 0.508
CL1 C11 #13 C7 12 1 3 0 109.508 3.444 0.020 0.086 0.500
C7 C11 #13 CL1 3 1 12 0 109.508 3.444 0.074 0.192 0.300
CL2 C11 #13 CL3 12 1 12 0 110.748 0.326 0.004 0.002 0.508
CL3 C11 #13 CL2 12 1 12 0 110.748 0.326 0.009 0.004 0.508
CL2 C11 #13 C7 12 1 3 0 108.195 2.131 0.004 0.011 0.500
C7 C11 #13 CL2 3 1 12 0 108.195 2.131 0.074 0.119 0.300
CL3 C11 #13 C7 12 1 3 0 110.495 4.431 0.009 0.048 0.500
C7 C11 #13 CL3 3 1 12 0 110.495 4.431 0.074 0.248 0.300
C4 N12 #14 H122 64 40 28 0 117.689 0.632 0.000 0.000 0.300
H122 N12 #14 C4 28 40 64 0 117.689 0.632 0.005 0.001 0.100
C4 N12 #14 H121 64 40 28 0 116.641 -0.416 0.000 0.000 0.300
H121 N12 #14 C4 28 40 64 0 116.641 -0.416 -0.003 0.000 0.100
H122 N12 #14 H121 28 40 28 0 112.351 3.191 0.005 0.004 0.094
H121 N12 #14 H122 28 40 28 0 112.351 3.191 -0.003 -0.003 0.094
O9 C10 #15 H101 6 1 5 0 108.399 -0.178 0.007 -0.001 0.436
H101 C10 #15 O9 5 1 6 0 108.399 -0.178 0.000 0.000 0.013
O9 C10 #15 H102 6 1 5 0 110.181 1.604 0.007 0.012 0.436
H102 C10 #15 O9 5 1 6 0 110.181 1.604 0.001 0.000 0.013
O9 C10 #15 H103 6 1 5 0 110.186 1.609 0.007 0.012 0.436
H103 C10 #15 O9 5 1 6 0 110.186 1.609 0.001 0.000 0.013
H101 C10 #15 H102 5 1 5 0 108.907 0.071 0.000 0.000 0.115
H102 C10 #15 H101 5 1 5 0 108.907 0.071 0.001 0.000 0.115
H101 C10 #15 H103 5 1 5 0 108.884 0.048 0.000 0.000 0.115
H103 C10 #15 H101 5 1 5 0 108.884 0.048 0.001 0.000 0.115
H102 C10 #15 H103 5 1 5 0 110.240 1.404 0.001 0.000 0.115
H103 C10 #15 H102 5 1 5 0 110.240 1.404 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5029
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N5 C4 C3 N12 #14 65 64 64 40 0.414 0.000 0.040
N5 C4 N12 C3 #10 65 64 40 64 -0.469 0.000 0.040
C3 C4 N12 N5 #8 64 64 40 65 0.489 0.000 0.040
C3 N6 C7 H6 #21 64 40 3 28 -41.822 -0.192 -0.005
C3 N6 H6 C7 #11 64 40 28 3 38.078 -0.159 -0.005
C7 N6 H6 C3 #10 3 40 28 64 -39.408 -0.170 -0.005
C4 C3 N6 N2 #9 64 64 40 65 -1.271 0.001 0.040
C4 C3 N2 N6 #7 64 64 65 40 1.023 0.001 0.040
N6 C3 N2 C4 #5 40 64 65 64 -1.141 0.001 0.040
N6 C7 N8 C11 #13 40 3 9 1 0.570 0.001 0.130
N6 C7 C11 N8 #12 40 3 1 9 -0.535 0.001 0.130
N8 C7 C11 N6 #7 9 3 1 40 0.531 0.001 0.130
C4 N12 H122 H121 #20 64 40 28 28 -36.693 -0.207 -0.007
C4 N12 H121 H122 #19 64 40 28 28 36.295 -0.202 -0.007
H122 N12 H121 C4 #5 28 40 28 64 -34.895 -0.187 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1099
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C11 #13 C7 #11 N6 12 1 3 40 0 21.745 0.268 0.000 0.400 0.300
CL1 C11 #13 C7 #11 N8 12 1 3 9 0 -157.652 0.149 0.000 0.400 0.300
CL2 C11 #13 C7 #11 N6 12 1 3 40 0 -97.635 0.601 0.000 0.400 0.300
CL2 C11 #13 C7 #11 N8 12 1 3 9 0 82.968 0.490 0.000 0.400 0.300
CL3 C11 #13 C7 #11 N6 12 1 3 40 0 140.968 0.377 0.000 0.400 0.300
CL3 C11 #13 C7 #11 N8 12 1 3 9 0 -38.429 0.240 0.000 0.400 0.300
O1 N5 #8 C4 #5 C3 59 65 64 64 0 0.103 0.000 0.000 7.000 0.000
O1 N5 #8 C4 #5 N12 59 65 64 40 0 -179.400 0.001 0.000 7.000 0.000
O1 N2 #9 C3 #10 C4 59 65 64 64 0 0.681 0.001 0.000 7.000 0.000
O1 N2 #9 C3 #10 N6 59 65 64 40 0 179.480 0.001 0.000 7.000 0.000
C4 N5 #8 O1 #4 N2 64 65 59 65 0 0.331 0.000 0.000 7.000 0.000
C4 C3 #10 N6 #7 C7 64 64 40 3 0 23.148 0.556 0.000 3.600 0.000
C4 C3 #10 N6 #7 H6 64 64 40 28 0 157.964 0.507 0.000 3.600 0.000
O9 N8 #12 C7 #11 N6 6 9 3 40 0 -4.760 0.110 0.000 16.000 0.000
O9 N8 #12 C7 #11 C11 6 9 3 1 0 174.598 0.142 0.000 16.000 0.000
N6 C3 #10 C4 #5 N5 40 64 64 65 0 -179.174 0.001 0.000 7.000 0.000
N6 C3 #10 C4 #5 N12 40 64 64 40 0 0.308 0.000 0.000 7.000 0.000
N5 O1 #4 N2 #9 C3 65 59 65 64 0 -0.648 0.001 0.000 7.000 0.000
N5 C4 #5 C3 #10 N2 65 64 64 65 0 -0.513 0.001 0.000 7.000 0.000
N5 C4 #5 N12 #14 H122 65 64 40 28 0 -155.754 0.607 0.000 3.600 0.000
N5 C4 #5 N12 #14 H121 65 64 40 28 0 -17.705 0.333 0.000 3.600 0.000
N2 C3 #10 C4 #5 N12 65 64 64 40 0 178.969 0.002 0.000 7.000 0.000
N2 C3 #10 N6 #7 C7 65 64 40 3 0 -155.360 0.626 0.000 3.600 0.000
N2 C3 #10 N6 #7 H6 65 64 40 28 0 -20.544 0.443 0.000 3.600 0.000
C3 C4 #5 N12 #14 H122 64 64 40 28 0 24.833 0.635 0.000 3.600 0.000
C3 C4 #5 N12 #14 H121 64 64 40 28 0 162.882 0.312 0.000 3.600 0.000
C3 N6 #7 C7 #11 N8 64 40 3 9 0 -80.924 3.803 0.000 3.900 0.000
C3 N6 #7 C7 #11 C11 64 40 3 1 0 99.723 3.789 0.000 3.900 0.000
C7 N8 #12 O9 #6 C10 3 9 6 1 0 -166.863 0.186 0.000 3.600 0.000
N8 O9 #6 C10 #15 H101 9 6 1 5 0 -179.919 0.000 0.000 0.000 0.200
N8 O9 #6 C10 #15 H102 9 6 1 5 0 60.998 0.000 0.000 0.000 0.200
N8 O9 #6 C10 #15 H103 9 6 1 5 0 -60.861 0.000 0.000 0.000 0.200
N8 C7 #11 N6 #7 H6 9 3 40 28 0 145.979 1.244 1.496 4.369 -0.417
C11 C7 #11 N6 #7 H6 1 3 40 28 0 -33.374 1.180 0.000 3.900 0.000
TOTAL TORSION STRAIN ENERGY = 16.6066
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
45.906 12.002 34.560 -22.558 17.306 16.599
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 CL1 #1 4.790 -0.085 0.020 -0.105 -7.398 4.142 0.136
C4 #5 CL2 #2 3.931 -0.120 0.264 -0.384 -8.993 4.142 0.136
O9 #6 CL2 #2 4.569 -0.073 0.015 -0.088 4.525 3.866 0.132
O9 #6 CL3 #3 4.296 -0.099 0.033 -0.132 4.809 3.866 0.132
O9 #6 C4 #5 3.297 0.146 0.543 -0.397 -8.006 3.936 0.063
N6 #7 CL1 #1 2.917 3.053 5.188 -2.135 12.977 3.995 0.139
N6 #7 CL2 #2 3.559 -0.005 0.587 -0.592 10.667 3.995 0.139
N6 #7 CL3 #3 3.953 -0.139 0.160 -0.299 9.616 3.995 0.139
N6 #7 O1 #4 3.484 -0.055 0.158 -0.213 -9.082 3.717 0.070
N6 #7 O9 #6 2.623 2.473 3.883 -1.410 10.775 3.742 0.071
N5 #8 N6 #7 3.588 -0.046 0.199 -0.244 14.948 3.890 0.072
N2 #9 CL1 #1 4.295 -0.119 0.055 -0.174 9.081 3.995 0.139
N2 #9 CL2 #2 4.779 -0.073 0.013 -0.086 8.170 3.995 0.139
C3 #10 CL1 #1 3.784 -0.069 0.423 -0.492 -9.338 4.142 0.136
C3 #10 CL2 #2 3.852 -0.098 0.340 -0.438 -9.176 4.142 0.136
C3 #10 CL3 #3 5.032 -0.065 0.011 -0.076 -7.045 4.142 0.136
C3 #10 O9 #6 3.161 0.348 0.868 -0.520 -8.344 3.936 0.063
C7 #11 C4 #5 3.019 1.297 2.259 -0.962 13.245 4.095 0.067
C7 #11 N5 #8 4.278 -0.057 0.024 -0.081 -13.799 3.938 0.070
C7 #11 N2 #9 3.590 -0.033 0.222 -0.255 -12.305 3.938 0.070
N8 #12 CL1 #1 3.941 -0.137 0.142 -0.279 9.283 3.952 0.137
N8 #12 CL2 #2 3.341 0.252 1.070 -0.819 10.927 3.952 0.137
N8 #12 CL3 #3 2.985 1.947 3.637 -1.690 12.208 3.952 0.137
N8 #12 C4 #5 3.393 0.123 0.520 -0.397 -18.398 4.015 0.066
N8 #12 C3 #10 3.177 0.475 1.081 -0.606 -14.721 4.015 0.066
C11 #13 C4 #5 4.044 -0.067 0.073 -0.140 28.075 4.075 0.067
C11 #13 O9 #6 3.711 -0.068 0.083 -0.151 -13.379 3.771 0.068
C11 #13 N2 #9 4.426 -0.048 0.014 -0.062 -28.300 3.914 0.070
C11 #13 C3 #10 3.435 0.131 0.535 -0.404 24.735 4.075 0.067
N12 #14 CL2 #2 3.708 -0.097 0.356 -0.454 22.628 3.995 0.139
N12 #14 O1 #4 3.469 -0.053 0.167 -0.220 -15.113 3.717 0.070
N12 #14 O9 #6 2.908 0.675 1.406 -0.731 21.514 3.742 0.071
N12 #14 N6 #7 3.126 0.396 0.992 -0.596 36.901 3.890 0.072
N12 #14 N2 #9 3.550 -0.035 0.227 -0.262 25.027 3.890 0.072
N12 #14 C7 #11 3.016 0.818 1.603 -0.786 -41.988 3.938 0.070
N12 #14 N8 #12 2.912 0.970 1.834 -0.865 50.784 3.841 0.072
N12 #14 C11 #13 4.016 -0.068 0.050 -0.118 -67.137 3.914 0.070
C10 #15 CL3 #3 4.889 -0.064 0.010 -0.075 -5.460 4.017 0.136
C10 #15 C4 #5 4.504 -0.051 0.018 -0.069 7.590 4.075 0.067
C10 #15 N6 #7 4.028 -0.067 0.048 -0.116 -12.152 3.914 0.070
C10 #15 C3 #10 4.559 -0.048 0.015 -0.064 7.501 4.075 0.067
C10 #15 C7 #11 3.466 0.030 0.353 -0.323 8.706 3.961 0.068
C10 #15 N12 #14 3.837 -0.069 0.090 -0.159 -21.121 3.914 0.070
H101 #16 N8 #12 3.244 -0.022 0.078 -0.100 0.000 3.489 0.031
H102 #17 C7 #11 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027
H102 #17 N8 #12 2.562 0.636 1.096 -0.460 0.000 3.489 0.031
H103 #18 C7 #11 3.831 -0.025 0.014 -0.039 0.000 3.633 0.027
H103 #18 N8 #12 2.560 0.639 1.100 -0.461 0.000 3.489 0.031
H103 #18 N12 #14 3.664 -0.029 0.021 -0.049 0.000 3.563 0.030
H122 #19 O9 #6 2.020 0.074 0.213 -0.139 -13.926 2.469 0.019
H122 #19 C3 #10 2.733 0.174 0.434 -0.260 13.308 3.403 0.031
H122 #19 C7 #11 2.526 0.385 0.754 -0.369 22.637 3.299 0.033
H122 #19 N8 #12 2.056 0.099 0.246 -0.147 -32.361 2.561 0.018
H122 #19 C10 #15 2.863 0.016 0.175 -0.159 12.769 3.276 0.033
H122 #19 H103 #18 2.701 -0.020 0.032 -0.052 0.000 2.792 0.021
H121 #20 N5 #8 2.570 -0.017 0.020 -0.038 -15.578 2.602 0.017
H121 #20 C3 #10 3.350 -0.031 0.038 -0.069 10.893 3.403 0.031
H6 #21 CL1 #1 2.377 0.002 0.144 -0.142 -15.870 2.681 0.032
H6 #21 C4 #5 3.319 -0.031 0.043 -0.074 10.994 3.403 0.031
H6 #21 N2 #9 2.450 -0.014 0.037 -0.051 -16.327 2.602 0.017
H6 #21 C11 #13 2.675 0.135 0.381 -0.247 34.034 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUWRIW
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 N1 #2 45 O1 #3 32 O2 #4 32
C2 #5 2 C3 #6 1 O3 #7 6 C4 #8 1
O4 #9 6 C5 #10 1 O5 #11 6 C6 #12 1
O6 #13 6 H2 #14 5 H3 #15 5 H30 #16 21
H4 #17 5 H40 #18 21 H5 #19 5 H61 #20 5
H62 #21 5 H60 #22 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C N1 #2 NO2 O1 #3 O2N O2 #4 O2N
C2 #5 C=C C3 #6 CR O3 #7 OR C4 #8 CR
O4 #9 OR C5 #10 CR O5 #11 OC=C C6 #12 CR
O6 #13 OR H2 #14 HC H3 #15 HC H30 #16 HOR
H4 #17 HC H40 #18 HOR H5 #19 HC H61 #20 HC
H62 #21 HC H60 #22 HOR
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.281 N1 #2 0.836 O1 #3 -0.520 O2 #4 -0.520
C2 #5 -0.288 C3 #6 0.418 O3 #7 -0.680 C4 #8 0.280
O4 #9 -0.680 C5 #10 0.280 O5 #11 -0.357 C6 #12 0.280
O6 #13 -0.680 H2 #14 0.150 H3 #15 0.000 H30 #16 0.400
H4 #17 0.000 H40 #18 0.400 H5 #19 0.000 H61 #20 0.000
H62 #21 0.000 H60 #22 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000
O4 #9 0.000 C5 #10 0.000 O5 #11 0.000 C6 #12 0.000
O6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H30 #16 0.000
H4 #17 0.000 H40 #18 0.000 H5 #19 0.000 H61 #20 0.000
H62 #21 0.000 H60 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 81.67334
Bond Stretching 2.04445
Angle Bending 13.22328
Out-of-Plane Bending 0.00493
Stretch-Bend 0.89476
Bond Torsion
Rotatable Bonds 2.76963
Ring Bonds -1.26940
Total Torsion 1.50023
Nonbonded
vdW Repulsion 43.96557
vdW Attraction -24.61880
Net vdW 19.34677
Electrostatic 44.65891
RMS gradient = 1.35E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 2 45 0 1.466 1.430 0.036 0.417 4.725
C1 #1 C2 #5 2 2 0 1.337 1.333 0.004 0.011 9.505
C1 #1 O5 #11 2 6 0 1.367 1.373 -0.006 0.013 5.520
N1 #2 O1 #3 45 32 0 1.241 1.233 0.008 0.041 9.420
N1 #2 O2 #4 45 32 0 1.240 1.233 0.007 0.034 9.420
C2 #5 C3 #6 2 1 0 1.487 1.482 0.005 0.009 4.539
C2 #5 H2 #14 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #6 O3 #7 1 6 0 1.422 1.418 0.004 0.005 5.047
C3 #6 C4 #8 1 1 0 1.544 1.508 0.036 0.361 4.258
C3 #6 H3 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
O3 #7 H30 #16 6 21 0 0.983 0.972 0.011 0.063 7.794
C4 #8 O4 #9 1 6 0 1.441 1.418 0.023 0.178 5.047
C4 #8 C5 #10 1 1 0 1.544 1.508 0.036 0.379 4.258
C4 #8 H4 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
O4 #9 H40 #18 6 21 0 0.974 0.972 0.002 0.003 7.794
C5 #10 O5 #11 1 6 0 1.442 1.418 0.024 0.196 5.047
C5 #10 C6 #12 1 1 0 1.538 1.508 0.030 0.267 4.258
C5 #10 H5 #19 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #12 O6 #13 1 6 0 1.427 1.418 0.009 0.031 5.047
C6 #12 H61 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #12 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O6 #13 H60 #22 6 21 0 0.977 0.972 0.005 0.016 7.794
TOTAL BOND STRAIN ENERGY = 2.0445
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 2 2 0 121.149 109.231 11.918 3.408 1.194
N1 C1 #1 O5 45 2 6 0 110.629 102.438 8.191 2.270 1.637
C2 C1 #1 O5 2 2 6 0 128.203 121.267 6.936 1.121 1.117
C1 N1 #2 O1 2 45 32 0 117.640 118.082 -0.442 0.006 1.294
C1 N1 #2 O2 2 45 32 0 118.110 118.082 0.028 0.000 1.294
O1 N1 #2 O2 32 45 32 0 124.248 128.036 -3.788 0.474 1.467
C1 C2 #5 C3 2 2 1 0 120.452 122.141 -1.689 0.043 0.672
C1 C2 #5 H2 2 2 5 0 122.015 121.004 1.011 0.012 0.535
C3 C2 #5 H2 1 2 5 0 117.527 120.108 -2.581 0.066 0.446
C2 C3 #6 O3 2 1 6 0 108.211 108.699 -0.488 0.006 1.074
C2 C3 #6 C4 2 1 1 0 112.955 109.445 3.510 0.194 0.736
C2 C3 #6 H3 2 1 5 0 108.160 110.292 -2.132 0.064 0.632
O3 C3 #6 C4 6 1 1 0 111.412 108.133 3.279 0.229 0.992
O3 C3 #6 H3 6 1 5 0 106.686 108.577 -1.891 0.062 0.781
C4 C3 #6 H3 1 1 5 0 109.176 110.549 -1.373 0.027 0.636
C3 O3 #7 H30 1 6 21 0 106.734 106.503 0.231 0.001 0.793
C3 C4 #8 O4 1 1 6 0 109.258 108.133 1.125 0.027 0.992
C3 C4 #8 C5 1 1 1 0 112.785 109.608 3.177 0.184 0.851
C3 C4 #8 H4 1 1 5 0 110.786 110.549 0.237 0.001 0.636
O4 C4 #8 C5 6 1 1 0 107.521 108.133 -0.612 0.008 0.992
O4 C4 #8 H4 6 1 5 0 106.730 108.577 -1.847 0.059 0.781
C5 C4 #8 H4 1 1 5 0 109.527 110.549 -1.022 0.015 0.636
C4 O4 #9 H40 1 6 21 0 107.624 106.503 1.121 0.022 0.793
C4 C5 #10 O5 1 1 6 0 113.949 108.133 5.816 0.706 0.992
C4 C5 #10 C6 1 1 1 0 114.336 109.608 4.728 0.403 0.851
C4 C5 #10 H5 1 1 5 0 107.743 110.549 -2.806 0.112 0.636
O5 C5 #10 C6 6 1 1 0 109.295 108.133 1.162 0.029 0.992
O5 C5 #10 H5 6 1 5 0 104.273 108.577 -4.304 0.327 0.781
C6 C5 #10 H5 1 1 5 0 106.466 110.549 -4.083 0.239 0.636
C1 O5 #11 C5 2 6 1 0 115.364 103.614 11.750 2.687 0.967
C5 C6 #12 O6 1 1 6 0 112.401 108.133 4.268 0.384 0.992
C5 C6 #12 H61 1 1 5 0 109.801 110.549 -0.748 0.008 0.636
C5 C6 #12 H62 1 1 5 0 110.292 110.549 -0.257 0.001 0.636
O6 C6 #12 H61 6 1 5 0 107.614 108.577 -0.963 0.016 0.781
O6 C6 #12 H62 6 1 5 0 107.675 108.577 -0.902 0.014 0.781
H61 C6 #12 H62 5 1 5 0 108.953 108.836 0.117 0.000 0.516
C6 O6 #13 H60 1 6 21 0 106.359 106.503 -0.144 0.000 0.793
TOTAL ANGLE STRAIN ENERGY = 13.2233
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 2 2 0 121.149 11.918 0.036 0.326 0.300
C2 C1 #1 N1 2 2 45 0 121.149 11.918 0.004 0.036 0.300
N1 C1 #1 O5 45 2 6 0 110.629 8.191 0.036 0.224 0.300
O5 C1 #1 N1 6 2 45 0 110.629 8.191 -0.006 -0.036 0.300
C2 C1 #1 O5 2 2 6 0 128.203 6.936 0.004 0.008 0.118
O5 C1 #1 C2 6 2 2 0 128.203 6.936 -0.006 -0.058 0.576
C1 N1 #2 O1 2 45 32 0 117.640 -0.442 0.036 -0.012 0.300
O1 N1 #2 C1 32 45 2 0 117.640 -0.442 0.008 -0.003 0.300
C1 N1 #2 O2 2 45 32 0 118.110 0.028 0.036 0.001 0.300
O2 N1 #2 C1 32 45 2 0 118.110 0.028 0.007 0.000 0.300
O1 N1 #2 O2 32 45 32 0 124.248 -3.788 0.008 -0.023 0.300
O2 N1 #2 O1 32 45 32 0 124.248 -3.788 0.007 -0.020 0.300
C1 C2 #5 C3 2 2 1 0 120.452 -1.689 0.004 -0.004 0.207
C3 C2 #5 C1 1 2 2 0 120.452 -1.689 0.005 -0.005 0.203
C1 C2 #5 H2 2 2 5 0 122.015 1.011 0.004 0.002 0.207
H2 C2 #5 C1 5 2 2 0 122.015 1.011 0.003 0.001 0.157
C3 C2 #5 H2 1 2 5 0 117.527 -2.581 0.005 -0.007 0.215
H2 C2 #5 C3 5 2 1 0 117.527 -2.581 0.003 -0.002 0.128
C2 C3 #6 O3 2 1 6 0 108.211 -0.488 0.005 -0.001 0.183
O3 C3 #6 C2 6 1 2 0 108.211 -0.488 0.004 -0.002 0.387
C2 C3 #6 C4 2 1 1 0 112.955 3.510 0.005 0.009 0.197
C4 C3 #6 C2 1 1 2 0 112.955 3.510 0.036 0.043 0.136
C2 C3 #6 H3 2 1 5 0 108.160 -2.132 0.005 -0.007 0.234
H3 C3 #6 C2 5 1 2 0 108.160 -2.132 0.003 -0.001 0.088
O3 C3 #6 C4 6 1 1 0 111.412 3.279 0.004 0.012 0.417
C4 C3 #6 O3 1 1 6 0 111.412 3.279 0.036 0.051 0.173
O3 C3 #6 H3 6 1 5 0 106.686 -1.891 0.004 -0.008 0.436
H3 C3 #6 O3 5 1 6 0 106.686 -1.891 0.003 0.000 0.013
C4 C3 #6 H3 1 1 5 0 109.176 -1.373 0.036 -0.028 0.227
H3 C3 #6 C4 5 1 1 0 109.176 -1.373 0.003 -0.001 0.070
C3 O3 #7 H30 1 6 21 0 106.734 0.231 0.004 0.001 0.256
H30 O3 #7 C3 21 6 1 0 106.734 0.231 0.011 0.001 0.143
C3 C4 #8 O4 1 1 6 0 109.258 1.125 0.036 0.017 0.173
O4 C4 #8 C3 6 1 1 0 109.258 1.125 0.023 0.027 0.417
C3 C4 #8 C5 1 1 1 0 112.785 3.177 0.036 0.058 0.206
C5 C4 #8 C3 1 1 1 0 112.785 3.177 0.036 0.060 0.206
C3 C4 #8 H4 1 1 5 0 110.786 0.237 0.036 0.005 0.227
H4 C4 #8 C3 5 1 1 0 110.786 0.237 0.003 0.000 0.070
O4 C4 #8 C5 6 1 1 0 107.521 -0.612 0.023 -0.015 0.417
C5 C4 #8 O4 1 1 6 0 107.521 -0.612 0.036 -0.010 0.173
O4 C4 #8 H4 6 1 5 0 106.730 -1.847 0.023 -0.046 0.436
H4 C4 #8 O4 5 1 6 0 106.730 -1.847 0.003 0.000 0.013
C5 C4 #8 H4 1 1 5 0 109.527 -1.022 0.036 -0.021 0.227
H4 C4 #8 C5 5 1 1 0 109.527 -1.022 0.003 -0.001 0.070
C4 O4 #9 H40 1 6 21 0 107.624 1.121 0.023 0.016 0.256
H40 O4 #9 C4 21 6 1 0 107.624 1.121 0.002 0.001 0.143
C4 C5 #10 O5 1 1 6 0 113.949 5.816 0.036 0.092 0.173
O5 C5 #10 C4 6 1 1 0 113.949 5.816 0.024 0.145 0.417
C4 C5 #10 C6 1 1 1 0 114.336 4.728 0.036 0.089 0.206
C6 C5 #10 C4 1 1 1 0 114.336 4.728 0.030 0.074 0.206
C4 C5 #10 H5 1 1 5 0 107.743 -2.806 0.036 -0.058 0.227
H5 C5 #10 C4 5 1 1 0 107.743 -2.806 0.005 -0.002 0.070
O5 C5 #10 C6 6 1 1 0 109.295 1.162 0.024 0.029 0.417
C6 C5 #10 O5 1 1 6 0 109.295 1.162 0.030 0.015 0.173
O5 C5 #10 H5 6 1 5 0 104.273 -4.304 0.024 -0.112 0.436
H5 C5 #10 O5 5 1 6 0 104.273 -4.304 0.005 -0.001 0.013
C6 C5 #10 H5 1 1 5 0 106.466 -4.083 0.030 -0.071 0.227
H5 C5 #10 C6 5 1 1 0 106.466 -4.083 0.005 -0.003 0.070
C1 O5 #11 C5 2 6 1 0 115.364 11.750 -0.006 -0.064 0.375
C5 O5 #11 C1 1 6 2 0 115.364 11.750 0.024 0.110 0.157
C5 C6 #12 O6 1 1 6 0 112.401 4.268 0.030 0.056 0.173
O6 C6 #12 C5 6 1 1 0 112.401 4.268 0.009 0.042 0.417
C5 C6 #12 H61 1 1 5 0 109.801 -0.748 0.030 -0.013 0.227
H61 C6 #12 C5 5 1 1 0 109.801 -0.748 0.002 0.000 0.070
C5 C6 #12 H62 1 1 5 0 110.292 -0.257 0.030 -0.004 0.227
H62 C6 #12 C5 5 1 1 0 110.292 -0.257 0.002 0.000 0.070
O6 C6 #12 H61 6 1 5 0 107.614 -0.963 0.009 -0.010 0.436
H61 C6 #12 O6 5 1 6 0 107.614 -0.963 0.002 0.000 0.013
O6 C6 #12 H62 6 1 5 0 107.675 -0.902 0.009 -0.009 0.436
H62 C6 #12 O6 5 1 6 0 107.675 -0.902 0.002 0.000 0.013
H61 C6 #12 H62 5 1 5 0 108.953 0.117 0.002 0.000 0.115
H62 C6 #12 H61 5 1 5 0 108.953 0.117 0.002 0.000 0.115
C6 O6 #13 H60 1 6 21 0 106.359 -0.144 0.009 -0.001 0.256
H60 O6 #13 C6 21 6 1 0 106.359 -0.144 0.005 0.000 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8948
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 O5 #11 45 2 2 6 -1.360 0.001 0.020
N1 C1 O5 C2 #5 45 2 6 2 1.244 0.001 0.020
C2 C1 O5 N1 #2 2 2 6 45 -1.481 0.001 0.020
C1 N1 O1 O2 #4 2 45 32 32 0.438 0.001 0.150
C1 N1 O2 O1 #3 2 45 32 32 -0.440 0.001 0.150
O1 N1 O2 C1 #1 32 45 32 2 0.470 0.001 0.150
C1 C2 C3 H2 #14 2 2 1 5 -0.756 0.000 0.013
C1 C2 H2 C3 #6 2 2 5 1 0.769 0.000 0.013
C3 C2 H2 C1 #1 1 2 5 2 -0.735 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #5 C3 #6 O3 2 2 1 6 0 -114.952 -0.599 0.425 0.168 -0.875
C1 C2 #5 C3 #6 C4 2 2 1 1 0 8.878 -1.081 -0.494 0.274 -0.630
C1 C2 #5 C3 #6 H3 2 2 1 5 0 129.832 -0.652 0.501 -0.410 -0.535
C1 O5 #11 C5 #10 C4 2 6 1 1 0 -36.682 0.066 0.000 0.000 0.200
C1 O5 #11 C5 #10 C6 2 6 1 1 0 92.608 0.114 0.000 0.000 0.200
C1 O5 #11 C5 #10 H5 2 6 1 5 0 -153.880 0.122 0.000 0.000 0.306
N1 C1 #1 C2 #5 C3 45 2 2 1 0 -178.892 0.004 0.000 12.000 0.000
N1 C1 #1 C2 #5 H2 45 2 2 5 0 0.217 0.000 0.000 12.000 0.000
N1 C1 #1 O5 #11 C5 45 2 6 1 0 -166.608 0.166 0.000 3.100 0.000
O1 N1 #2 C1 #1 C2 32 45 2 2 0 8.828 0.052 0.000 2.212 0.000
O1 N1 #2 C1 #1 O5 32 45 2 6 0 -172.625 0.036 0.000 2.200 0.000
O2 N1 #2 C1 #1 C2 32 45 2 2 0 -170.675 0.058 0.000 2.212 0.000
O2 N1 #2 C1 #1 O5 32 45 2 6 0 7.872 0.041 0.000 2.200 0.000
C2 C1 #1 O5 #11 C5 2 2 6 1 0 11.809 -2.724 -1.953 3.953 -1.055
C2 C3 #6 O3 #7 H30 2 1 6 21 0 61.790 0.432 0.102 0.460 -0.128
C2 C3 #6 C4 #8 O4 2 1 1 6 0 86.860 0.125 0.000 0.000 0.300
C2 C3 #6 C4 #8 C5 2 1 1 1 0 -32.655 0.107 -0.295 0.438 0.584
C2 C3 #6 C4 #8 H4 2 1 1 5 0 -155.833 -0.004 0.321 -0.411 0.144
C3 C2 #5 C1 #1 O5 1 2 2 6 0 2.839 0.029 0.000 12.000 0.000
C3 C4 #8 O4 #9 H40 1 1 6 21 0 63.580 0.219 0.000 0.270 0.237
C3 C4 #8 C5 #10 O5 1 1 1 6 0 47.542 0.429 -0.688 1.757 0.477
C3 C4 #8 C5 #10 C6 1 1 1 1 0 -79.164 0.795 0.103 0.681 0.332
C3 C4 #8 C5 #10 H5 1 1 1 5 0 162.715 0.009 0.639 -0.630 0.264
O3 C3 #6 C2 #5 H2 6 1 2 5 0 65.900 0.123 0.000 0.136 0.396
O3 C3 #6 C4 #8 O4 6 1 1 6 0 -151.091 0.805 0.408 1.397 0.961
O3 C3 #6 C4 #8 C5 6 1 1 1 0 89.394 1.640 -0.688 1.757 0.477
O3 C3 #6 C4 #8 H4 6 1 1 5 0 -33.783 -0.155 -0.654 1.072 0.279
C4 C3 #6 C2 #5 H2 1 1 2 5 0 -170.270 0.023 0.075 0.000 0.358
C4 C3 #6 O3 #7 H30 1 1 6 21 0 -62.963 0.216 0.000 0.270 0.237
C4 C5 #10 C6 #12 O6 1 1 1 6 0 56.084 0.679 -0.688 1.757 0.477
C4 C5 #10 C6 #12 H61 1 1 1 5 0 175.838 0.001 0.639 -0.630 0.264
C4 C5 #10 C6 #12 H62 1 1 1 5 0 -64.084 -0.048 0.639 -0.630 0.264
O4 C4 #8 C3 #6 H3 6 1 1 5 0 -33.515 -0.159 -0.654 1.072 0.279
O4 C4 #8 C5 #10 O5 6 1 1 6 0 -72.973 1.648 0.408 1.397 0.961
O4 C4 #8 C5 #10 C6 6 1 1 1 0 160.321 0.295 -0.688 1.757 0.477
O4 C4 #8 C5 #10 H5 6 1 1 5 0 42.200 -0.029 -0.654 1.072 0.279
C5 C4 #8 C3 #6 H3 1 1 1 5 0 -153.030 0.016 0.639 -0.630 0.264
C5 C4 #8 O4 #9 H40 1 1 6 21 0 -173.703 0.010 0.000 0.270 0.237
C5 C6 #12 O6 #13 H60 1 1 6 21 0 166.046 0.046 0.000 0.270 0.237
O5 C1 #1 C2 #5 H2 6 2 2 5 0 -178.052 0.014 0.000 12.000 0.000
O5 C5 #10 C4 #8 H4 6 1 1 5 0 171.417 0.034 -0.654 1.072 0.279
O5 C5 #10 C6 #12 O6 6 1 1 6 0 -72.993 1.648 0.408 1.397 0.961
O5 C5 #10 C6 #12 H61 6 1 1 5 0 46.761 0.050 -0.654 1.072 0.279
O5 C5 #10 C6 #12 H62 6 1 1 5 0 166.839 0.079 -0.654 1.072 0.279
C6 C5 #10 C4 #8 H4 1 1 1 5 0 44.711 0.275 0.639 -0.630 0.264
O6 C6 #12 C5 #10 H5 6 1 1 5 0 174.929 0.012 -0.654 1.072 0.279
H2 C2 #5 C3 #6 H3 5 2 1 5 0 -49.315 -0.547 -0.523 -0.228 0.208
H3 C3 #6 O3 #7 H30 5 1 6 21 0 177.967 0.001 0.596 -0.276 0.346
H3 C3 #6 C4 #8 H4 5 1 1 5 0 83.792 -1.106 0.284 -1.386 0.314
H4 C4 #8 O4 #9 H40 5 1 6 21 0 -56.257 0.276 0.596 -0.276 0.346
H4 C4 #8 C5 #10 H5 5 1 1 5 0 -73.410 -1.053 0.284 -1.386 0.314
H5 C5 #10 C6 #12 H61 5 1 1 5 0 -65.317 -0.937 0.284 -1.386 0.314
H5 C5 #10 C6 #12 H62 5 1 1 5 0 54.761 -0.695 0.284 -1.386 0.314
H61 C6 #12 O6 #13 H60 5 1 6 21 0 45.029 0.421 0.596 -0.276 0.346
H62 C6 #12 O6 #13 H60 5 1 6 21 0 -72.282 0.173 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.5002
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.775 19.347 43.966 -24.619 44.659 2.770
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #3 2.739 2.549 3.926 -1.377 13.381 3.955 0.064
C2 #5 O2 #4 3.535 -0.007 0.260 -0.268 10.411 3.955 0.064
C3 #6 N1 #2 3.815 -0.064 0.121 -0.185 22.518 3.984 0.070
C3 #6 O1 #3 4.223 -0.051 0.017 -0.068 -16.899 3.795 0.069
O3 #7 C1 #1 3.358 0.087 0.440 -0.352 -13.971 3.936 0.063
C4 #8 C1 #1 2.787 3.005 4.548 -1.543 6.910 4.075 0.067
C4 #8 N1 #2 4.244 -0.061 0.031 -0.092 18.094 3.984 0.070
O4 #9 C1 #1 3.352 0.092 0.448 -0.356 -18.658 3.936 0.063
O4 #9 C2 #5 3.205 0.269 0.744 -0.476 14.993 3.936 0.063
O4 #9 O3 #7 3.632 -0.075 0.059 -0.133 31.275 3.558 0.076
C5 #10 N1 #2 3.649 -0.038 0.210 -0.248 15.753 3.984 0.070
C5 #10 O2 #4 3.953 -0.065 0.041 -0.106 -12.080 3.795 0.069
C5 #10 C2 #5 2.833 2.530 3.920 -1.390 -6.970 4.075 0.067
C5 #10 O3 #7 3.289 0.037 0.367 -0.331 -14.201 3.771 0.068
O5 #11 O1 #3 3.465 -0.073 0.119 -0.192 13.143 3.590 0.076
O5 #11 O2 #4 2.544 2.349 3.757 -1.408 17.807 3.590 0.076
O5 #11 C3 #6 2.944 0.599 1.274 -0.676 -12.408 3.771 0.068
O5 #11 O3 #7 3.848 -0.064 0.028 -0.091 20.664 3.558 0.076
O5 #11 O4 #9 3.022 0.121 0.562 -0.441 19.662 3.558 0.076
C6 #12 C1 #1 3.198 0.542 1.182 -0.640 6.035 4.075 0.067
C6 #12 N1 #2 4.292 -0.059 0.027 -0.086 17.893 3.984 0.070
C6 #12 C2 #5 3.580 0.021 0.331 -0.309 -7.383 4.075 0.067
C6 #12 C3 #6 3.309 0.146 0.567 -0.421 8.683 3.938 0.068
C6 #12 O3 #7 3.390 -0.016 0.256 -0.272 -18.381 3.771 0.068
C6 #12 O4 #9 3.782 -0.068 0.065 -0.133 -12.375 3.771 0.068
O6 #13 C1 #1 3.186 0.302 0.797 -0.495 -19.618 3.936 0.063
O6 #13 N1 #2 4.199 -0.054 0.021 -0.075 -44.408 3.827 0.069
O6 #13 C2 #5 3.213 0.257 0.726 -0.469 19.946 3.936 0.063
O6 #13 C3 #6 3.042 0.348 0.895 -0.548 -30.539 3.771 0.068
O6 #13 O3 #7 2.629 1.438 2.519 -1.081 57.314 3.558 0.076
O6 #13 C4 #8 3.007 0.427 1.017 -0.590 -15.512 3.771 0.068
O6 #13 O5 #11 3.015 0.131 0.579 -0.448 19.710 3.558 0.076
H2 #14 N1 #2 2.692 0.567 0.977 -0.410 11.385 3.667 0.028
H2 #14 O1 #3 2.473 0.701 1.209 -0.508 -10.265 3.368 0.034
H2 #14 O3 #7 2.759 0.103 0.340 -0.238 -9.045 3.325 0.035
H2 #14 C4 #8 3.515 -0.028 0.038 -0.065 2.934 3.599 0.028
H2 #14 O5 #11 3.404 -0.034 0.026 -0.061 -3.858 3.325 0.035
H3 #15 C1 #1 3.199 0.048 0.197 -0.149 0.000 3.793 0.025
H3 #15 O4 #9 2.496 0.542 0.993 -0.452 0.000 3.325 0.035
H3 #15 C5 #10 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H3 #15 H2 #14 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H30 #16 C1 #1 3.203 -0.026 0.067 -0.093 11.478 3.403 0.031
H30 #16 C2 #5 2.516 0.586 1.028 -0.442 -11.188 3.403 0.031
H30 #16 C4 #8 2.620 0.197 0.479 -0.282 10.446 3.276 0.033
H30 #16 C5 #10 2.988 -0.016 0.105 -0.121 12.244 3.276 0.033
H30 #16 C6 #12 2.703 0.108 0.339 -0.230 13.507 3.276 0.033
H30 #16 O6 #13 1.708 0.756 1.163 -0.407 -51.379 2.469 0.019
H30 #16 H3 #15 2.836 -0.021 0.017 -0.038 0.000 2.792 0.021
H4 #17 C1 #1 3.798 -0.025 0.024 -0.049 0.000 3.793 0.025
H4 #17 C2 #5 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025
H4 #17 O3 #7 2.561 0.381 0.765 -0.384 0.000 3.325 0.035
H4 #17 O5 #11 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H4 #17 C6 #12 2.729 0.376 0.713 -0.337 0.000 3.599 0.028
H4 #17 O6 #13 3.142 -0.030 0.072 -0.102 0.000 3.325 0.035
H4 #17 H3 #15 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022
H4 #17 H30 #16 2.725 -0.021 0.029 -0.049 0.000 2.792 0.021
H40 #18 C2 #5 3.611 -0.028 0.015 -0.042 -10.455 3.403 0.031
H40 #18 C3 #6 2.612 0.209 0.496 -0.288 15.653 3.276 0.033
H40 #18 C5 #10 3.255 -0.033 0.036 -0.069 8.441 3.276 0.033
H40 #18 H3 #15 2.291 0.078 0.230 -0.153 0.000 2.792 0.021
H40 #18 H4 #17 2.256 0.105 0.274 -0.169 0.000 2.792 0.021
H5 #19 C1 #1 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H5 #19 C2 #5 3.801 -0.025 0.024 -0.048 0.000 3.793 0.025
H5 #19 C3 #6 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H5 #19 O4 #9 2.490 0.560 1.019 -0.459 0.000 3.325 0.035
H5 #19 O6 #13 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H5 #19 H4 #17 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H61 #20 C1 #1 3.505 -0.016 0.066 -0.082 0.000 3.793 0.025
H61 #20 C4 #8 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H61 #20 O5 #11 2.586 0.331 0.691 -0.361 0.000 3.325 0.035
H61 #20 H5 #19 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H62 #21 C3 #6 3.812 -0.025 0.013 -0.039 0.000 3.599 0.028
H62 #21 C4 #8 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H62 #21 O5 #11 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H62 #21 H4 #17 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H62 #21 H5 #19 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H60 #22 C5 #10 3.276 -0.033 0.033 -0.066 8.387 3.276 0.033
H60 #22 H30 #16 2.449 -0.017 0.049 -0.066 21.262 2.614 0.022
H60 #22 H61 #20 2.173 0.195 0.410 -0.214 0.000 2.792 0.021
H60 #22 H62 #21 2.348 0.044 0.175 -0.130 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUXTIZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 N1 #2 10 O1 #3 6 O2 #4 7
H1 #5 28 H2 #6 21 C1B #7 3 N1B #8 10
O2B #9 7 O1B #10 6 H1B #11 28 H2B #12 21
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=ON N1 #2 NC=O O1 #3 -O- O2 #4 O=CN
H1 #5 HNCO H2 #6 HO C1B #7 C=ON N1B #8 NC=O
O2B #9 O=CN O1B #10 -O- H1B #11 HNCO H2B #12 HO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.630 N1 #2 -0.395 O1 #3 -0.435 O2 #4 -0.570
H1 #5 0.370 H2 #6 0.400 C1B #7 0.630 N1B #8 -0.395
O2B #9 -0.570 O1B #10 -0.435 H1B #11 0.370 H2B #12 0.400
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
H1 #5 0.000 H2 #6 0.000 C1B #7 0.000 N1B #8 0.000
O2B #9 0.000 O1B #10 0.000 H1B #11 0.000 H2B #12 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 97.25524
Bond Stretching 0.66985
Angle Bending 5.16502
Out-of-Plane Bending -0.38308
Stretch-Bend 0.20360
Bond Torsion
Rotatable Bonds 0.66404
Ring Bonds 0.00000
Total Torsion 0.66404
Nonbonded
vdW Repulsion 13.74118
vdW Attraction -6.86831
Net vdW 6.87287
Electrostatic 84.06294
RMS gradient = 3.47E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 3 10 0 1.369 1.369 0.000 0.000 5.829
C1 #1 O2 #4 3 7 0 1.224 1.222 0.002 0.005 12.950
C1 #1 C1B #7 3 3 1 1.533 1.489 0.044 0.565 4.418
N1 #2 O1 #3 10 6 0 1.410 1.410 0.000 0.000 5.982
N1 #2 H1 #5 10 28 0 1.018 1.015 0.003 0.003 6.663
O1 #3 H2 #6 6 21 0 0.981 0.972 0.009 0.044 7.794
C1B #7 N1B #8 3 10 0 1.369 1.369 0.000 0.000 5.829
C1B #7 O2B #9 3 7 0 1.224 1.222 0.002 0.005 12.950
N1B #8 O1B #10 10 6 0 1.410 1.410 0.000 0.000 5.982
N1B #8 H1B #11 10 28 0 1.018 1.015 0.003 0.003 6.663
O1B #10 H2B #12 6 21 0 0.981 0.972 0.009 0.044 7.794
TOTAL BOND STRAIN ENERGY = 0.6699
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 O2 10 3 7 0 125.191 127.152 -1.961 0.078 0.907
N1 C1 #1 C1B 10 3 3 1 113.725 110.421 3.304 0.264 1.129
O2 C1 #1 C1B 7 3 3 1 121.080 117.024 4.056 0.322 0.919
C1 N1 #2 O1 3 10 6 0 117.758 110.133 7.625 1.158 0.960
C1 N1 #2 H1 3 10 28 0 122.390 120.277 2.113 0.055 0.575
O1 N1 #2 H1 6 10 28 0 118.354 113.214 5.140 0.463 0.829
N1 O1 #3 H2 10 6 21 0 103.190 99.688 3.502 0.242 0.923
C1 C1B #7 N1B 3 3 10 1 113.725 110.421 3.304 0.264 1.129
C1 C1B #7 O2B 3 3 7 1 121.080 117.024 4.056 0.322 0.919
N1B C1B #7 O2B 10 3 7 0 125.190 127.152 -1.962 0.078 0.907
C1B N1B #8 O1B 3 10 6 0 117.758 110.133 7.625 1.158 0.960
C1B N1B #8 H1B 3 10 28 0 122.390 120.277 2.113 0.055 0.575
O1B N1B #8 H1B 6 10 28 0 118.354 113.214 5.140 0.463 0.829
N1B O1B #10 H2B 10 6 21 0 103.190 99.688 3.502 0.242 0.923
TOTAL ANGLE STRAIN ENERGY = 5.1650
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 O2 10 3 7 0 125.191 -1.961 0.000 0.000 0.353
O2 C1 #1 N1 7 3 10 0 125.191 -1.961 0.002 -0.009 0.771
N1 C1 #1 C1B 10 3 3 1 113.725 3.304 0.000 0.001 0.300
C1B C1 #1 N1 3 3 10 1 113.725 3.304 0.044 0.110 0.300
O2 C1 #1 C1B 7 3 3 1 121.080 4.056 0.002 0.020 0.866
C1B C1 #1 O2 3 3 7 1 121.080 4.056 0.044 -0.042 -0.093
C1 N1 #2 O1 3 10 6 0 117.758 7.625 0.000 0.002 0.497
O1 N1 #2 C1 6 10 3 0 117.758 7.625 0.000 0.002 0.513
C1 N1 #2 H1 3 10 28 0 122.390 2.113 0.000 0.000 0.137
H1 N1 #2 C1 28 10 3 0 122.390 2.113 0.003 0.001 0.066
O1 N1 #2 H1 6 10 28 0 118.354 5.140 0.000 0.001 0.300
H1 N1 #2 O1 28 10 6 0 118.354 5.140 0.003 0.003 0.100
N1 O1 #3 H2 10 6 21 0 103.190 3.502 0.000 0.001 0.419
H2 O1 #3 N1 21 6 10 0 103.190 3.502 0.009 0.012 0.158
C1 C1B #7 N1B 3 3 10 1 113.725 3.304 0.044 0.110 0.300
N1B C1B #7 C1 10 3 3 1 113.725 3.304 0.000 0.001 0.300
C1 C1B #7 O2B 3 3 7 1 121.080 4.056 0.044 -0.042 -0.093
O2B C1B #7 C1 7 3 3 1 121.080 4.056 0.002 0.020 0.866
N1B C1B #7 O2B 10 3 7 0 125.190 -1.962 0.000 0.000 0.353
O2B C1B #7 N1B 7 3 10 0 125.190 -1.962 0.002 -0.009 0.771
C1B N1B #8 O1B 3 10 6 0 117.758 7.625 0.000 0.002 0.497
O1B N1B #8 C1B 6 10 3 0 117.758 7.625 0.000 0.002 0.513
C1B N1B #8 H1B 3 10 28 0 122.390 2.113 0.000 0.000 0.137
H1B N1B #8 C1B 28 10 3 0 122.390 2.113 0.003 0.001 0.066
O1B N1B #8 H1B 6 10 28 0 118.354 5.140 0.000 0.001 0.300
H1B N1B #8 O1B 28 10 6 0 118.354 5.140 0.003 0.003 0.100
N1B O1B #10 H2B 10 6 21 0 103.190 3.502 0.000 0.001 0.419
H2B O1B #10 N1B 21 6 10 0 103.190 3.502 0.009 0.012 0.158
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2036
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 O2 C1B #7 10 3 7 3 0.672 0.001 0.130
N1 C1 C1B O2 #4 10 3 3 7 -0.600 0.001 0.130
O2 C1 C1B N1 #2 7 3 3 10 0.641 0.001 0.130
C1 N1 O1 H1 #5 3 10 6 28 -11.957 -0.063 -0.020
C1 N1 H1 O1 #3 3 10 28 6 12.540 -0.069 -0.020
O1 N1 H1 C1 #1 6 10 28 3 -12.025 -0.063 -0.020
C1 C1B N1B O2B #9 3 3 10 7 -0.600 0.001 0.130
C1 C1B O2B N1B #8 3 3 7 10 0.641 0.001 0.130
N1B C1B O2B C1 #1 10 3 7 3 -0.672 0.001 0.130
C1B N1B O1B H1B #11 3 10 6 28 11.957 -0.063 -0.020
C1B N1B H1B O1B #10 3 10 28 6 -12.540 -0.069 -0.020
O1B N1B H1B C1B #7 6 10 28 3 12.025 -0.063 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3831
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #2 O1 #3 H2 3 10 6 21 0 -1.517 -0.632 0.529 0.000 -1.163
C1 C1B #7 N1B #8 O1B 3 3 10 6 2 173.948 0.067 0.000 6.000 0.000
C1 C1B #7 N1B #8 H1B 3 3 10 28 2 8.150 0.121 0.000 6.000 0.000
N1 C1 #1 C1B #7 N1B 10 3 3 10 1 -180.000 0.000 0.000 0.600 0.000
N1 C1 #1 C1B #7 O2B 10 3 3 7 1 -0.700 0.000 0.000 0.600 0.000
O1 N1 #2 C1 #1 O2 6 10 3 7 0 5.318 0.735 1.107 8.631 -0.452
O1 N1 #2 C1 #1 C1B 6 10 3 3 2 -173.948 0.067 0.000 6.000 0.000
O2 C1 #1 N1 #2 H1 7 3 10 28 0 171.115 0.103 1.435 4.975 -0.454
O2 C1 #1 C1B #7 N1B 7 3 3 10 1 0.701 0.000 0.000 0.600 0.000
O2 C1 #1 C1B #7 O2B 7 3 3 7 1 -180.000 0.000 -0.260 1.084 0.193
H1 N1 #2 C1 #1 C1B 28 10 3 3 2 -8.150 0.121 0.000 6.000 0.000
H1 N1 #2 O1 #3 H2 28 10 6 21 0 -167.900 -0.062 1.200 0.500 -1.000
C1B N1B #8 O1B #10 H2B 3 10 6 21 0 1.517 -0.632 0.529 0.000 -1.163
O2B C1B #7 N1B #8 O1B 7 3 10 6 0 -5.318 0.735 1.107 8.631 -0.452
O2B C1B #7 N1B #8 H1B 7 3 10 28 0 -171.115 0.103 1.435 4.975 -0.454
H1B N1B #8 O1B #10 H2B 28 10 6 21 0 167.900 -0.062 1.200 0.500 -1.000
TOTAL TORSION STRAIN ENERGY = 0.6640
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
91.600 6.873 13.741 -6.868 84.063 0.664
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 O1 #3 2.745 0.704 1.477 -0.773 22.122 3.526 0.076
H2 #6 C1 #1 2.286 1.288 1.986 -0.698 26.863 3.299 0.033
H2 #6 O2 #4 2.184 -0.002 0.077 -0.079 -33.896 2.443 0.019
C1B #7 O1 #3 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067
C1B #7 H1 #5 2.594 0.259 0.571 -0.312 21.959 3.299 0.033
N1B #8 N1 #2 3.637 -0.055 0.168 -0.224 10.513 3.890 0.072
N1B #8 O2 #4 2.724 1.461 2.506 -1.045 20.191 3.717 0.070
O2B #9 N1 #2 2.724 1.461 2.506 -1.045 20.191 3.717 0.070
O2B #9 O2 #4 3.496 -0.076 0.075 -0.152 22.820 3.493 0.076
O2B #9 H1 #5 2.401 -0.019 0.024 -0.043 -28.576 2.443 0.019
O1B #10 C1 #1 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067
O1B #10 O2B #9 2.745 0.704 1.477 -0.773 22.122 3.526 0.076
H1B #11 C1 #1 2.594 0.259 0.571 -0.312 21.959 3.299 0.033
H1B #11 O2 #4 2.401 -0.019 0.024 -0.043 -28.576 2.443 0.019
H2B #12 C1B #7 2.286 1.288 1.986 -0.698 26.863 3.299 0.033
H2B #12 O2B #9 2.184 -0.002 0.077 -0.079 -33.896 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUXWUO
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C2 #2 1 N3 #3 10 N4 #4 9
C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3
C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7
C17 #17 1 H2 #18 5 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5 H131 #24 5
H132 #25 5 H133 #26 5 H171 #27 5 H172 #28 5
H173 #29 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C2 #2 CR N3 #3 NC=O N4 #4 N=C
C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON
C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S
C17 #17 CR H2 #18 HC H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC H131 #24 HC
H132 #25 HC H133 #26 HC H171 #27 HC H172 #28 HC
H173 #29 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 C2 #2 0.674 N3 #3 -0.298 N4 #4 -0.512
C5 #5 0.687 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569
C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500
C17 #17 0.194 H2 #18 0.000 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H131 #24 0.000
H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000
H173 #29 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000
C17 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H131 #24 0.000
H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000
H173 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.56841
Bond Stretching 2.82340
Angle Bending 7.86650
Out-of-Plane Bending 0.01391
Stretch-Bend -0.44350
Bond Torsion
Rotatable Bonds 2.74837
Ring Bonds 1.33731
Total Torsion 4.08568
Nonbonded
vdW Repulsion 50.34827
vdW Attraction -29.37160
Net vdW 20.97667
Electrostatic 19.24576
RMS gradient = 1.71E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 15 1 0 1.822 1.805 0.017 0.055 2.893
S1 #1 C5 #5 15 3 0 1.737 1.748 -0.011 0.029 3.536
C2 #2 N3 #3 1 10 0 1.461 1.436 0.025 0.200 4.664
C2 #2 C6 #6 1 37 0 1.518 1.486 0.032 0.351 4.957
C2 #2 H2 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
N3 #3 N4 #4 10 9 0 1.383 1.347 0.036 0.397 4.480
N3 #3 C12 #12 10 3 0 1.385 1.369 0.016 0.104 5.829
N4 #4 C5 #5 9 3 0 1.296 1.290 0.006 0.025 10.077
C5 #5 S15 #15 3 17 0 1.791 1.808 -0.017 0.063 2.888
C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.366 5.573
C6 #6 C11 #11 37 37 0 1.407 1.374 0.033 0.403 5.573
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.192 5.573
C7 #7 H7 #19 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.135 5.573
C8 #8 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.134 5.573
C9 #9 H9 #21 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.190 5.573
C10 #10 H10 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #11 H11 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190
C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.066 12.950
C13 #13 H131 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H132 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #13 H133 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770
S15 #15 C17 #17 17 1 0 1.806 1.813 -0.007 0.011 2.841
C17 #17 H171 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H172 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H173 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.8234
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 15 3 0 88.921 97.326 -8.405 2.172 1.325
S1 C2 #2 N3 15 1 10 0 104.764 110.502 -5.738 0.871 1.161
S1 C2 #2 C6 15 1 37 0 111.043 110.959 0.084 0.000 1.051
S1 C2 #2 H2 15 1 5 0 108.961 109.609 -0.648 0.005 0.576
N3 C2 #2 C6 10 1 37 0 113.407 110.423 2.984 0.212 1.107
N3 C2 #2 H2 10 1 5 0 107.829 107.646 0.183 0.001 0.740
C6 C2 #2 H2 37 1 5 0 110.583 109.491 1.092 0.016 0.627
C2 N3 #3 N4 1 10 9 0 117.047 117.005 0.042 0.000 1.132
C2 N3 #3 C12 1 10 3 0 121.030 119.600 1.430 0.036 0.821
N4 N3 #3 C12 9 10 3 0 121.534 116.443 5.091 0.643 1.174
N3 N4 #4 C5 10 9 3 0 109.979 109.548 0.431 0.006 1.365
S1 C5 #5 N4 15 3 9 0 118.546 119.679 -1.133 0.029 1.036
S1 C5 #5 S15 15 3 17 0 116.568 110.607 5.961 0.889 1.191
N4 C5 #5 S15 9 3 17 0 124.823 117.902 6.921 1.034 1.035
C2 C6 #6 C7 1 37 37 0 119.617 120.419 -0.802 0.011 0.803
C2 C6 #6 C11 1 37 37 0 122.027 120.419 1.608 0.045 0.803
C7 C6 #6 C11 37 37 37 0 118.349 119.977 -1.628 0.039 0.669
C6 C7 #7 C8 37 37 37 0 120.765 119.977 0.788 0.009 0.669
C6 C7 #7 H7 37 37 5 0 120.503 120.571 -0.068 0.000 0.563
C8 C7 #7 H7 37 37 5 0 118.730 120.571 -1.841 0.042 0.563
C7 C8 #8 C9 37 37 37 0 120.106 119.977 0.129 0.000 0.669
C7 C8 #8 H8 37 37 5 0 119.955 120.571 -0.616 0.005 0.563
C9 C8 #8 H8 37 37 5 0 119.939 120.571 -0.632 0.005 0.563
C8 C9 #9 C10 37 37 37 0 119.939 119.977 -0.038 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C10 C9 #9 H9 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C9 C10 #10 C11 37 37 37 0 120.090 119.977 0.113 0.000 0.669
C9 C10 #10 H10 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C11 C10 #10 H10 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C6 C11 #11 C10 37 37 37 0 120.750 119.977 0.773 0.009 0.669
C6 C11 #11 H11 37 37 5 0 120.652 120.571 0.081 0.000 0.563
C10 C11 #11 H11 37 37 5 0 118.597 120.571 -1.974 0.049 0.563
N3 C12 #12 C13 10 3 1 0 115.550 112.735 2.815 0.168 0.984
N3 C12 #12 O14 10 3 7 0 123.145 127.152 -4.007 0.328 0.907
C13 C12 #12 O14 1 3 7 0 121.294 124.410 -3.116 0.204 0.938
C12 C13 #13 H131 3 1 5 0 109.953 108.385 1.568 0.035 0.650
C12 C13 #13 H132 3 1 5 0 110.342 108.385 1.957 0.054 0.650
C12 C13 #13 H133 3 1 5 0 109.359 108.385 0.974 0.013 0.650
H131 C13 #13 H132 5 1 5 0 110.267 108.836 1.431 0.023 0.516
H131 C13 #13 H133 5 1 5 0 108.717 108.836 -0.119 0.000 0.516
H132 C13 #13 H133 5 1 5 0 108.159 108.836 -0.677 0.005 0.516
C5 S15 #15 O16 3 17 7 0 106.289 103.431 2.858 0.266 1.513
C5 S15 #15 C17 3 17 1 0 96.731 92.852 3.879 0.459 1.430
O16 S15 #15 C17 7 17 1 0 107.511 107.104 0.407 0.005 1.408
S15 C17 #17 H171 17 1 5 0 108.356 107.944 0.412 0.002 0.634
S15 C17 #17 H172 17 1 5 0 109.911 107.944 1.967 0.053 0.634
S15 C17 #17 H173 17 1 5 0 110.294 107.944 2.350 0.076 0.634
H171 C17 #17 H172 5 1 5 0 108.820 108.836 -0.016 0.000 0.516
H171 C17 #17 H173 5 1 5 0 108.969 108.836 0.133 0.000 0.516
H172 C17 #17 H173 5 1 5 0 110.442 108.836 1.606 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8665
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 15 3 0 88.921 -8.405 0.017 -0.105 0.300
C5 S1 #1 C2 3 15 1 0 88.921 -8.405 -0.011 0.067 0.300
S1 C2 #2 N3 15 1 10 0 104.764 -5.738 0.017 -0.119 0.500
N3 C2 #2 S1 10 1 15 0 104.764 -5.738 0.025 -0.108 0.300
S1 C2 #2 C6 15 1 37 0 111.043 0.084 0.017 0.002 0.500
C6 C2 #2 S1 37 1 15 0 111.043 0.084 0.032 0.002 0.300
S1 C2 #2 H2 15 1 5 0 108.961 -0.648 0.017 -0.007 0.255
H2 C2 #2 S1 5 1 15 0 108.961 -0.648 0.003 0.000 0.018
N3 C2 #2 C6 10 1 37 0 113.407 2.984 0.025 0.056 0.300
C6 C2 #2 N3 37 1 10 0 113.407 2.984 0.032 0.073 0.300
N3 C2 #2 H2 10 1 5 0 107.829 0.183 0.025 0.003 0.261
H2 C2 #2 N3 5 1 10 0 107.829 0.183 0.003 0.000 0.043
C6 C2 #2 H2 37 1 5 0 110.583 1.092 0.032 0.026 0.287
H2 C2 #2 C6 5 1 37 0 110.583 1.092 0.003 0.001 0.074
C2 N3 #3 N4 1 10 9 0 117.047 0.042 0.025 0.001 0.300
N4 N3 #3 C2 9 10 1 0 117.047 0.042 0.036 0.001 0.300
C2 N3 #3 C12 1 10 3 0 121.030 1.430 0.025 -0.002 -0.021
C12 N3 #3 C2 3 10 1 0 121.030 1.430 0.016 0.020 0.340
N4 N3 #3 C12 9 10 3 0 121.534 5.091 0.036 0.140 0.300
C12 N3 #3 N4 3 10 9 0 121.534 5.091 0.016 0.061 0.300
N3 N4 #4 C5 10 9 3 0 109.979 0.431 0.036 0.012 0.300
C5 N4 #4 N3 3 9 10 0 109.979 0.431 0.006 0.002 0.300
S1 C5 #5 N4 15 3 9 0 118.546 -1.133 -0.011 0.015 0.500
N4 C5 #5 S1 9 3 15 0 118.546 -1.133 0.006 -0.005 0.300
S1 C5 #5 S15 15 3 17 0 116.568 5.961 -0.011 -0.080 0.500
S15 C5 #5 S1 17 3 15 0 116.568 5.961 -0.017 -0.129 0.500
N4 C5 #5 S15 9 3 17 0 124.823 6.921 0.006 0.031 0.300
S15 C5 #5 N4 17 3 9 0 124.823 6.921 -0.017 -0.149 0.500
C2 C6 #6 C7 1 37 37 0 119.617 -0.802 0.032 -0.032 0.485
C7 C6 #6 C2 37 37 1 0 119.617 -0.802 0.031 -0.020 0.311
C2 C6 #6 C11 1 37 37 0 122.027 1.608 0.032 0.064 0.485
C11 C6 #6 C2 37 37 1 0 122.027 1.608 0.033 0.041 0.311
C7 C6 #6 C11 37 37 37 0 118.349 -1.628 0.031 0.052 -0.411
C11 C6 #6 C7 37 37 37 0 118.349 -1.628 0.033 0.055 -0.411
C6 C7 #7 C8 37 37 37 0 120.765 0.788 0.031 -0.025 -0.411
C8 C7 #7 C6 37 37 37 0 120.765 0.788 0.022 -0.018 -0.411
C6 C7 #7 H7 37 37 5 0 120.503 -0.068 0.031 -0.001 0.250
H7 C7 #7 C6 5 37 37 0 120.503 -0.068 0.004 0.000 0.279
C8 C7 #7 H7 37 37 5 0 118.730 -1.841 0.022 -0.026 0.250
H7 C7 #7 C8 5 37 37 0 118.730 -1.841 0.004 -0.006 0.279
C7 C8 #8 C9 37 37 37 0 120.106 0.129 0.022 -0.003 -0.411
C9 C8 #8 C7 37 37 37 0 120.106 0.129 0.019 -0.002 -0.411
C7 C8 #8 H8 37 37 5 0 119.955 -0.616 0.022 -0.009 0.250
H8 C8 #8 C7 5 37 37 0 119.955 -0.616 0.003 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.939 -0.632 0.019 -0.007 0.250
H8 C8 #8 C9 5 37 37 0 119.939 -0.632 0.003 -0.001 0.279
C8 C9 #9 C10 37 37 37 0 119.939 -0.038 0.019 0.001 -0.411
C10 C9 #9 C8 37 37 37 0 119.939 -0.038 0.019 0.001 -0.411
C8 C9 #9 H9 37 37 5 0 120.026 -0.545 0.019 -0.006 0.250
H9 C9 #9 C8 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C10 C9 #9 H9 37 37 5 0 120.035 -0.536 0.019 -0.006 0.250
H9 C9 #9 C10 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279
C9 C10 #10 C11 37 37 37 0 120.090 0.113 0.019 -0.002 -0.411
C11 C10 #10 C9 37 37 37 0 120.090 0.113 0.022 -0.003 -0.411
C9 C10 #10 H10 37 37 5 0 119.941 -0.630 0.019 -0.007 0.250
H10 C10 #10 C9 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279
C11 C10 #10 H10 37 37 5 0 119.970 -0.601 0.022 -0.008 0.250
H10 C10 #10 C11 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279
C6 C11 #11 C10 37 37 37 0 120.750 0.773 0.033 -0.026 -0.411
C10 C11 #11 C6 37 37 37 0 120.750 0.773 0.022 -0.018 -0.411
C6 C11 #11 H11 37 37 5 0 120.652 0.081 0.033 0.002 0.250
H11 C11 #11 C6 5 37 37 0 120.652 0.081 0.004 0.000 0.279
C10 C11 #11 H11 37 37 5 0 118.597 -1.974 0.022 -0.028 0.250
H11 C11 #11 C10 5 37 37 0 118.597 -1.974 0.004 -0.005 0.279
N3 C12 #12 C13 10 3 1 0 115.550 2.815 0.016 0.083 0.732
C13 C12 #12 N3 1 3 10 0 115.550 2.815 0.016 0.025 0.223
N3 C12 #12 O14 10 3 7 0 123.145 -4.007 0.016 -0.057 0.353
O14 C12 #12 N3 7 3 10 0 123.145 -4.007 0.008 -0.066 0.771
C13 C12 #12 O14 1 3 7 0 121.294 -3.116 0.016 -0.019 0.154
O14 C12 #12 C13 7 3 1 0 121.294 -3.116 0.008 -0.057 0.856
C12 C13 #13 H131 3 1 5 0 109.953 1.568 0.016 0.010 0.157
H131 C13 #13 C12 5 1 3 0 109.953 1.568 0.000 0.000 0.115
C12 C13 #13 H132 3 1 5 0 110.342 1.957 0.016 0.012 0.157
H132 C13 #13 C12 5 1 3 0 110.342 1.957 0.001 0.000 0.115
C12 C13 #13 H133 3 1 5 0 109.359 0.974 0.016 0.006 0.157
H133 C13 #13 C12 5 1 3 0 109.359 0.974 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 110.267 1.431 0.000 0.000 0.115
H132 C13 #13 H131 5 1 5 0 110.267 1.431 0.001 0.000 0.115
H131 C13 #13 H133 5 1 5 0 108.717 -0.119 0.000 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.717 -0.119 0.001 0.000 0.115
H132 C13 #13 H133 5 1 5 0 108.159 -0.677 0.001 0.000 0.115
H133 C13 #13 H132 5 1 5 0 108.159 -0.677 0.001 0.000 0.115
C5 S15 #15 O16 3 17 7 0 106.289 2.858 -0.017 -0.037 0.300
O16 S15 #15 C5 7 17 3 0 106.289 2.858 0.002 0.005 0.300
C5 S15 #15 C17 3 17 1 0 96.731 3.879 -0.017 -0.050 0.300
C17 S15 #15 C5 1 17 3 0 96.731 3.879 -0.007 -0.022 0.300
O16 S15 #15 C17 7 17 1 0 107.511 0.407 0.002 0.001 0.300
C17 S15 #15 O16 1 17 7 0 107.511 0.407 -0.007 -0.002 0.300
S15 C17 #17 H171 17 1 5 0 108.356 0.412 -0.007 -0.003 0.350
H171 C17 #17 S15 5 1 17 0 108.356 0.412 0.000 0.000 0.050
S15 C17 #17 H172 17 1 5 0 109.911 1.967 -0.007 -0.013 0.350
H172 C17 #17 S15 5 1 17 0 109.911 1.967 0.000 0.000 0.050
S15 C17 #17 H173 17 1 5 0 110.294 2.350 -0.007 -0.015 0.350
H173 C17 #17 S15 5 1 17 0 110.294 2.350 0.000 0.000 0.050
H171 C17 #17 H172 5 1 5 0 108.820 -0.016 0.000 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.820 -0.016 0.000 0.000 0.115
H171 C17 #17 H173 5 1 5 0 108.969 0.133 0.000 0.000 0.115
H173 C17 #17 H171 5 1 5 0 108.969 0.133 0.000 0.000 0.115
H172 C17 #17 H173 5 1 5 0 110.442 1.606 0.000 0.000 0.115
H173 C17 #17 H172 5 1 5 0 110.442 1.606 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4435
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N3 N4 C12 #12 1 10 9 3 -6.046 -0.016 -0.020
C2 N3 C12 N4 #4 1 10 3 9 6.285 -0.017 -0.020
N4 N3 C12 C2 #2 9 10 3 1 -6.319 -0.018 -0.020
S1 C5 N4 S15 #15 15 3 9 17 2.464 0.017 0.130
S1 C5 S15 N4 #4 15 3 17 9 -2.420 0.017 0.130
N4 C5 S15 S1 #1 9 3 17 15 2.637 0.020 0.130
C2 C6 C7 C11 #11 1 37 37 37 -0.815 0.001 0.040
C2 C6 C11 C7 #7 1 37 37 37 0.836 0.001 0.040
C7 C6 C11 C2 #2 37 37 37 1 -0.805 0.001 0.040
C6 C7 C8 H7 #19 37 37 37 5 -0.351 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.350 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.344 0.000 0.015
C7 C8 C9 H8 #20 37 37 37 5 -0.083 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.082 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 -0.082 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H10 #22 37 37 37 5 0.083 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 -0.083 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.083 0.000 0.015
C6 C11 C10 H11 #23 37 37 37 5 -0.118 0.000 0.015
C6 C11 H11 C10 #10 37 37 5 37 0.118 0.000 0.015
C10 C11 H11 C6 #6 37 37 5 37 -0.116 0.000 0.015
N3 C12 C13 O14 #14 10 3 1 7 -0.989 0.003 0.129
N3 C12 O14 C13 #13 10 3 7 1 1.066 0.003 0.129
C13 C12 O14 N3 #3 1 3 7 10 -1.044 0.003 0.129
C5 S15 O16 C17 #17 3 17 7 1 68.473 0.000 0.000
C5 S15 C17 O16 #16 3 17 1 7 -64.040 0.000 0.000
O16 S15 C17 C5 #5 7 17 1 3 69.438 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0139
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 N4 15 1 10 9 5 -8.240 0.000 0.000 0.000 0.000
S1 C2 #2 N3 #3 C12 15 1 10 3 0 164.699 0.152 0.000 0.000 1.000
S1 C2 #2 C6 #6 C7 15 1 37 37 0 -106.776 0.177 0.000 0.000 0.200
S1 C2 #2 C6 #6 C11 15 1 37 37 0 72.263 0.020 0.000 0.000 0.200
S1 C5 #5 N4 #4 N3 15 3 9 10 0 2.776 0.038 0.000 16.000 0.000
S1 C5 #5 S15 #15 O16 15 3 17 7 0 -52.804 0.903 0.000 1.423 0.000
S1 C5 #5 S15 #15 C17 15 3 17 1 0 -163.299 0.118 0.000 1.423 0.000
C2 S1 #1 C5 #5 N4 1 15 3 9 5 -6.523 0.018 0.000 1.423 0.000
C2 S1 #1 C5 #5 S15 1 15 3 17 0 176.232 0.006 0.000 1.423 0.000
C2 N3 #3 N4 #4 C5 1 10 9 3 5 4.068 0.030 0.000 6.000 0.000
C2 N3 #3 C12 #12 C13 1 10 3 1 0 179.727 0.000 0.647 6.159 0.507
C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.454 -0.462 -0.319 6.294 -0.147
C2 C6 #6 C7 #7 C8 1 37 37 37 0 179.365 0.001 0.000 7.000 0.000
C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.043 0.002 0.000 7.000 0.000
C2 C6 #6 C11 #11 C10 1 37 37 37 0 -179.277 0.001 0.000 7.000 0.000
C2 C6 #6 C11 #11 H11 1 37 37 5 0 0.586 0.001 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 10 1 15 3 5 7.501 0.323 0.000 0.000 0.336
N3 C2 #2 C6 #6 C7 10 1 37 37 0 135.573 0.169 0.000 0.000 0.200
N3 C2 #2 C6 #6 C11 10 1 37 37 0 -45.388 0.028 0.000 0.000 0.200
N3 N4 #4 C5 #5 S15 10 9 3 17 0 179.774 0.000 0.000 16.000 0.000
N3 C12 #12 C13 #13 H131 10 3 1 5 0 67.640 0.312 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H132 10 3 1 5 0 -54.206 0.131 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H133 10 3 1 5 0 -173.059 0.011 -0.412 0.693 0.087
N4 N3 #3 C2 #2 C6 9 10 1 37 0 113.006 0.290 0.000 0.000 0.300
N4 N3 #3 C2 #2 H2 9 10 1 5 0 -124.199 0.296 0.000 0.000 0.300
N4 N3 #3 C12 #12 C13 9 10 3 1 0 -7.653 0.106 0.000 6.000 0.000
N4 N3 #3 C12 #12 O14 9 10 3 7 0 171.166 0.142 0.000 6.000 0.000
N4 C5 #5 S15 #15 O16 9 3 17 7 0 130.144 0.832 0.000 1.423 0.000
N4 C5 #5 S15 #15 C17 9 3 17 1 0 19.649 0.161 0.000 1.423 0.000
C5 S1 #1 C2 #2 C6 3 15 1 37 0 -115.291 0.394 0.000 0.000 0.400
C5 S1 #1 C2 #2 H2 3 15 1 5 0 122.672 0.398 0.000 0.000 0.400
C5 N4 #4 N3 #3 C12 3 9 10 3 0 -168.833 0.225 0.000 6.000 0.000
C5 S15 #15 C17 #17 H171 3 17 1 5 0 174.910 0.006 0.000 0.000 0.350
C5 S15 #15 C17 #17 H172 3 17 1 5 0 -66.295 0.009 0.000 0.000 0.350
C5 S15 #15 C17 #17 H173 3 17 1 5 0 55.710 0.004 0.000 0.000 0.350
C6 C2 #2 N3 #3 C12 37 1 10 3 0 -74.054 0.129 0.000 0.000 1.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.194 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.711 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.064 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 H10 37 37 37 5 0 179.968 0.000 0.000 7.000 0.000
C7 C6 #6 C2 #2 H2 37 37 1 5 0 14.312 0.313 0.000 -0.420 0.391
C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.226 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.636 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.025 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.291 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.865 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.793 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.801 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.880 0.000 0.000 7.000 0.000
C11 C6 #6 C2 #2 H2 37 37 1 5 0 -166.650 0.023 0.000 -0.420 0.391
C11 C6 #6 C7 #7 H7 37 37 37 5 0 179.883 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.946 0.000 0.000 7.000 0.000
C12 N3 #3 C2 #2 H2 3 10 1 5 0 48.741 -0.970 -2.099 1.363 0.021
O14 C12 #12 C13 #13 H131 7 3 1 5 0 -111.203 -0.721 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H132 7 3 1 5 0 126.952 -0.469 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H133 7 3 1 5 0 8.098 0.922 0.659 -1.407 0.308
O16 S15 #15 C17 #17 H171 7 17 1 5 0 65.436 0.004 0.000 0.000 0.212
O16 S15 #15 C17 #17 H172 7 17 1 5 0 -175.769 0.003 0.000 0.000 0.212
O16 S15 #15 C17 #17 H173 7 17 1 5 0 -53.764 0.006 0.000 0.000 0.212
H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.111 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.106 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.150 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.103 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.0857
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
42.971 20.977 50.348 -29.372 19.246 2.748
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 N4 #4 3.472 0.056 0.397 -0.342 5.195 4.015 0.066
C6 #6 C5 #5 3.546 0.052 0.394 -0.341 -6.827 4.095 0.067
C7 #7 S1 #1 3.715 0.100 0.779 -0.678 3.681 4.286 0.134
C7 #7 N3 #3 3.665 -0.023 0.240 -0.263 2.998 4.055 0.068
C8 #8 S1 #1 4.879 -0.089 0.025 -0.114 3.749 4.286 0.134
C8 #8 C2 #2 3.819 -0.052 0.151 -0.203 -6.504 4.075 0.067
C9 #9 C2 #2 4.332 -0.059 0.030 -0.089 -7.657 4.075 0.067
C9 #9 C6 #6 2.814 3.707 5.482 -1.774 1.872 4.193 0.068
C10 #10 S1 #1 4.648 -0.110 0.047 -0.157 3.934 4.286 0.134
C10 #10 C2 #2 3.840 -0.055 0.141 -0.196 -6.469 4.075 0.067
C10 #10 N3 #3 4.356 -0.058 0.027 -0.085 3.370 4.055 0.068
C10 #10 C7 #7 2.788 4.052 5.933 -1.880 1.974 4.193 0.068
C11 #11 S1 #1 3.405 0.893 2.082 -1.190 4.011 4.286 0.134
C11 #11 N3 #3 3.011 1.203 2.135 -0.932 3.638 4.055 0.068
C11 #11 N4 #4 3.658 -0.031 0.213 -0.244 6.878 4.015 0.066
C11 #11 C5 #5 3.772 -0.041 0.188 -0.229 -8.954 4.095 0.067
C11 #11 C8 #8 2.788 4.058 5.940 -1.882 1.975 4.193 0.068
C12 #12 S1 #1 3.938 -0.103 0.290 -0.393 -13.183 4.198 0.129
C12 #12 C5 #5 3.493 0.025 0.345 -0.319 27.477 3.984 0.068
C12 #12 C6 #6 3.187 0.619 1.298 -0.680 -6.281 4.095 0.067
C12 #12 C7 #7 4.097 -0.067 0.067 -0.133 -6.835 4.095 0.067
C12 #12 C11 #11 3.691 -0.019 0.244 -0.263 -7.576 4.095 0.067
C13 #13 S1 #1 4.988 -0.068 0.013 -0.080 -1.492 4.180 0.128
C13 #13 C2 #2 3.821 -0.066 0.099 -0.165 2.644 3.938 0.068
C13 #13 N4 #4 2.770 1.897 3.094 -1.198 -2.758 3.867 0.069
C13 #13 C5 #5 4.052 -0.066 0.051 -0.117 3.393 3.961 0.068
C13 #13 C6 #6 4.530 -0.050 0.017 -0.066 -0.635 4.075 0.067
O14 #14 S1 #1 4.535 -0.080 0.025 -0.105 15.317 4.040 0.113
O14 #14 C2 #2 2.820 0.990 1.829 -0.839 -33.321 3.747 0.067
O14 #14 N4 #4 3.548 -0.069 0.105 -0.174 20.201 3.655 0.072
O14 #14 C6 #6 3.248 0.179 0.590 -0.411 8.236 3.916 0.061
O14 #14 C7 #7 3.745 -0.056 0.107 -0.163 7.482 3.916 0.061
O14 #14 C11 #11 3.971 -0.060 0.051 -0.111 7.061 3.916 0.061
S15 #15 C2 #2 4.240 -0.126 0.088 -0.214 8.232 4.111 0.131
S15 #15 N3 #3 3.933 -0.125 0.221 -0.346 -3.924 4.092 0.133
O16 #16 S1 #1 3.274 0.530 1.412 -0.881 13.898 4.040 0.113
O16 #16 N4 #4 3.729 -0.070 0.055 -0.126 16.873 3.655 0.072
C17 #17 S1 #1 4.324 -0.122 0.083 -0.205 -4.088 4.180 0.128
C17 #17 N3 #3 4.239 -0.058 0.025 -0.083 -4.466 3.914 0.070
C17 #17 N4 #4 2.877 1.200 2.140 -0.941 -8.431 3.867 0.069
H2 #18 N4 #4 3.152 -0.010 0.111 -0.121 0.000 3.489 0.031
H2 #18 C5 #5 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027
H2 #18 C7 #7 2.620 0.999 1.534 -0.534 0.000 3.793 0.025
H2 #18 C8 #8 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025
H2 #18 C11 #11 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H2 #18 C12 #12 2.677 0.536 0.932 -0.396 0.000 3.633 0.027
H2 #18 O14 #14 2.656 0.173 0.458 -0.285 0.000 3.280 0.036
H7 #19 S1 #1 3.894 -0.044 0.050 -0.094 -4.685 3.929 0.044
H7 #19 C2 #2 2.735 0.366 0.699 -0.332 9.036 3.599 0.028
H7 #19 C9 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H7 #19 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #19 C11 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H7 #19 H2 #18 2.378 0.126 0.309 -0.183 0.000 2.970 0.022
H8 #20 C6 #6 3.418 -0.007 0.090 -0.097 -1.546 3.793 0.025
H8 #20 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #20 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.230 2.970 0.022
H9 #21 C6 #6 3.901 -0.024 0.017 -0.041 -1.809 3.793 0.025
H9 #21 C7 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #21 C11 #11 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025
H9 #21 H8 #20 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H10 #22 C6 #6 3.420 -0.007 0.090 -0.097 -1.545 3.793 0.025
H10 #22 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #22 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H10 #22 H9 #21 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H11 #23 S1 #1 3.347 0.065 0.318 -0.253 -5.441 3.929 0.044
H11 #23 C2 #2 2.789 0.277 0.570 -0.293 8.864 3.599 0.028
H11 #23 N3 #3 2.807 0.228 0.508 -0.279 -5.198 3.563 0.030
H11 #23 N4 #4 3.070 0.009 0.152 -0.143 -8.174 3.489 0.031
H11 #23 C5 #5 3.228 0.001 0.119 -0.119 10.440 3.633 0.027
H11 #23 C7 #7 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H11 #23 C8 #8 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #23 C9 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #23 C12 #12 3.596 -0.027 0.031 -0.059 7.774 3.633 0.027
H11 #23 H10 #22 2.460 0.065 0.212 -0.147 2.233 2.970 0.022
H131 #24 N3 #3 2.789 0.252 0.542 -0.291 0.000 3.563 0.030
H131 #24 N4 #4 2.776 0.204 0.478 -0.275 0.000 3.489 0.031
H131 #24 O14 #14 3.048 -0.026 0.091 -0.117 0.000 3.280 0.036
H132 #25 N3 #3 2.700 0.404 0.762 -0.358 0.000 3.563 0.030
H132 #25 N4 #4 2.698 0.317 0.647 -0.330 0.000 3.489 0.031
H132 #25 O14 #14 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H133 #26 N3 #3 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030
H133 #26 O14 #14 2.514 0.420 0.825 -0.406 0.000 3.280 0.036
H171 #27 C5 #5 3.672 -0.027 0.024 -0.051 0.000 3.633 0.027
H171 #27 O16 #16 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036
H172 #28 N4 #4 2.729 0.267 0.574 -0.307 0.000 3.489 0.031
H172 #28 C5 #5 2.907 0.163 0.396 -0.233 0.000 3.633 0.027
H172 #28 O16 #16 3.600 -0.028 0.011 -0.039 0.000 3.280 0.036
H173 #29 S1 #1 4.371 -0.033 0.011 -0.044 0.000 3.929 0.044
H173 #29 N4 #4 2.806 0.168 0.424 -0.256 0.000 3.489 0.031
H173 #29 C5 #5 2.810 0.280 0.570 -0.291 0.000 3.633 0.027
H173 #29 O16 #16 2.884 0.011 0.178 -0.167 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUXXAV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 C2 #2 1 N3 #3 10 N4 #4 9
C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3
C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7
C17 #17 1 O18 #18 7 H2 #19 5 H11 #20 5
H10 #21 5 H9 #22 5 H8 #23 5 H7 #24 5
H131 #25 5 H132 #26 5 H133 #27 5 H171 #28 5
H172 #29 5 H173 #30 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O C2 #2 CR N3 #3 NC=O N4 #4 N=C
C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON
C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S
C17 #17 CR O18 #18 O=S H2 #19 HC H11 #20 HC
H10 #21 HC H9 #22 HC H8 #23 HC H7 #24 HC
H131 #25 HC H132 #26 HC H133 #27 HC H171 #28 HC
H172 #29 HC H173 #30 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.211 C2 #2 0.637 N3 #3 -0.298 N4 #4 -0.512
C5 #5 0.642 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569
C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500
C17 #17 0.194 O18 #18 -0.500 H2 #19 0.000 H11 #20 0.150
H10 #21 0.150 H9 #22 0.150 H8 #23 0.150 H7 #24 0.150
H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000
H172 #29 0.000 H173 #30 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000
C17 #17 0.000 O18 #18 0.000 H2 #19 0.000 H11 #20 0.000
H10 #21 0.000 H9 #22 0.000 H8 #23 0.000 H7 #24 0.000
H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000
H172 #29 0.000 H173 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.64426
Bond Stretching 2.52112
Angle Bending 3.46569
Out-of-Plane Bending 0.00886
Stretch-Bend 0.26308
Bond Torsion
Rotatable Bonds 4.06583
Ring Bonds 4.36156
Total Torsion 8.42739
Nonbonded
vdW Repulsion 50.02290
vdW Attraction -30.70542
Net vdW 19.31747
Electrostatic 42.64066
RMS gradient = 1.54E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 17 1 0 1.822 1.813 0.009 0.015 2.841
S1 #1 C5 #5 17 3 0 1.808 1.808 0.000 0.000 2.888
S1 #1 O18 #18 17 7 0 1.506 1.500 0.006 0.022 8.770
C2 #2 N3 #3 1 10 0 1.457 1.436 0.021 0.146 4.664
C2 #2 C6 #6 1 37 0 1.519 1.486 0.033 0.355 4.957
C2 #2 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
N3 #3 N4 #4 10 9 0 1.374 1.347 0.027 0.231 4.480
N3 #3 C12 #12 10 3 0 1.386 1.369 0.017 0.118 5.829
N4 #4 C5 #5 9 3 0 1.298 1.290 0.008 0.049 10.077
C5 #5 S15 #15 3 17 0 1.810 1.808 0.002 0.001 2.888
C6 #6 C7 #7 37 37 0 1.406 1.374 0.032 0.377 5.573
C6 #6 C11 #11 37 37 0 1.406 1.374 0.032 0.391 5.573
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.185 5.573
C7 #7 H7 #24 37 5 0 1.089 1.084 0.005 0.010 5.306
C8 #8 C9 #9 37 37 0 1.392 1.374 0.018 0.131 5.573
C8 #8 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.133 5.573
C9 #9 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.191 5.573
C10 #10 H10 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190
C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950
C13 #13 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H133 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770
S15 #15 C17 #17 17 1 0 1.808 1.813 -0.005 0.005 2.841
C17 #17 H171 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H172 #29 1 5 0 1.092 1.093 -0.001 0.000 4.766
C17 #17 H173 #30 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.5211
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 17 3 0 88.023 92.852 -4.829 0.756 1.430
C2 S1 #1 O18 1 17 7 0 108.355 107.104 1.251 0.048 1.408
C5 S1 #1 O18 3 17 7 0 104.269 103.431 0.838 0.023 1.513
S1 C2 #2 N3 17 1 10 0 104.733 105.509 -0.776 0.017 1.269
S1 C2 #2 C6 17 1 37 0 110.099 110.049 0.050 0.000 1.065
S1 C2 #2 H2 17 1 5 0 108.609 107.944 0.665 0.006 0.634
N3 C2 #2 C6 10 1 37 0 114.045 110.423 3.622 0.310 1.107
N3 C2 #2 H2 10 1 5 0 108.496 107.646 0.850 0.012 0.740
C6 C2 #2 H2 37 1 5 0 110.590 109.491 1.099 0.016 0.627
C2 N3 #3 N4 1 10 9 0 118.236 117.005 1.231 0.037 1.132
C2 N3 #3 C12 1 10 3 0 120.323 119.600 0.723 0.009 0.821
N4 N3 #3 C12 9 10 3 0 121.418 116.443 4.975 0.615 1.174
N3 N4 #4 C5 10 9 3 0 110.277 109.548 0.729 0.016 1.365
S1 C5 #5 N4 17 3 9 0 116.623 117.902 -1.279 0.037 1.035
S1 C5 #5 S15 17 3 17 0 125.311 123.528 1.783 0.065 0.939
N4 C5 #5 S15 9 3 17 0 118.065 117.902 0.163 0.001 1.035
C2 C6 #6 C7 1 37 37 0 119.260 120.419 -1.159 0.024 0.803
C2 C6 #6 C11 1 37 37 0 122.323 120.419 1.904 0.063 0.803
C7 C6 #6 C11 37 37 37 0 118.387 119.977 -1.590 0.038 0.669
C6 C7 #7 C8 37 37 37 0 120.768 119.977 0.791 0.009 0.669
C6 C7 #7 H7 37 37 5 0 120.578 120.571 0.007 0.000 0.563
C8 C7 #7 H7 37 37 5 0 118.653 120.571 -1.918 0.046 0.563
C7 C8 #8 C9 37 37 37 0 120.083 119.977 0.106 0.000 0.669
C7 C8 #8 H8 37 37 5 0 119.985 120.571 -0.586 0.004 0.563
C9 C8 #8 H8 37 37 5 0 119.933 120.571 -0.638 0.005 0.563
C8 C9 #9 C10 37 37 37 0 119.944 119.977 -0.033 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.012 120.571 -0.559 0.004 0.563
C10 C9 #9 H9 37 37 5 0 120.044 120.571 -0.527 0.003 0.563
C9 C10 #10 C11 37 37 37 0 120.135 119.977 0.158 0.000 0.669
C9 C10 #10 H10 37 37 5 0 119.858 120.571 -0.713 0.006 0.563
C11 C10 #10 H10 37 37 5 0 120.007 120.571 -0.564 0.004 0.563
C6 C11 #11 C10 37 37 37 0 120.682 119.977 0.705 0.007 0.669
C6 C11 #11 H11 37 37 5 0 121.034 120.571 0.463 0.003 0.563
C10 C11 #11 H11 37 37 5 0 118.283 120.571 -2.288 0.066 0.563
N3 C12 #12 C13 10 3 1 0 115.703 112.735 2.968 0.186 0.984
N3 C12 #12 O14 10 3 7 0 122.931 127.152 -4.221 0.365 0.907
C13 C12 #12 O14 1 3 7 0 121.362 124.410 -3.048 0.195 0.938
C12 C13 #13 H131 3 1 5 0 110.209 108.385 1.824 0.047 0.650
C12 C13 #13 H132 3 1 5 0 110.059 108.385 1.674 0.039 0.650
C12 C13 #13 H133 3 1 5 0 109.367 108.385 0.982 0.014 0.650
H131 C13 #13 H132 5 1 5 0 110.309 108.836 1.473 0.024 0.516
H131 C13 #13 H133 5 1 5 0 108.298 108.836 -0.538 0.003 0.516
H132 C13 #13 H133 5 1 5 0 108.554 108.836 -0.282 0.001 0.516
C5 S15 #15 O16 3 17 7 0 105.119 103.431 1.688 0.093 1.513
C5 S15 #15 C17 3 17 1 0 94.539 92.852 1.687 0.088 1.430
O16 S15 #15 C17 7 17 1 0 107.471 107.104 0.367 0.004 1.408
S15 C17 #17 H171 17 1 5 0 108.298 107.944 0.354 0.002 0.634
S15 C17 #17 H172 17 1 5 0 110.423 107.944 2.479 0.084 0.634
S15 C17 #17 H173 17 1 5 0 109.749 107.944 1.805 0.045 0.634
H171 C17 #17 H172 5 1 5 0 108.907 108.836 0.071 0.000 0.516
H171 C17 #17 H173 5 1 5 0 109.126 108.836 0.290 0.001 0.516
H172 C17 #17 H173 5 1 5 0 110.296 108.836 1.460 0.024 0.516
TOTAL ANGLE STRAIN ENERGY = 3.4657
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 17 3 0 88.023 -4.829 0.009 -0.032 0.300
C5 S1 #1 C2 3 17 1 0 88.023 -4.829 0.000 -0.002 0.300
C2 S1 #1 O18 1 17 7 0 108.355 1.251 0.009 0.008 0.300
O18 S1 #1 C2 7 17 1 0 108.355 1.251 0.006 0.006 0.300
C5 S1 #1 O18 3 17 7 0 104.269 0.838 0.000 0.000 0.300
O18 S1 #1 C5 7 17 3 0 104.269 0.838 0.006 0.004 0.300
S1 C2 #2 N3 17 1 10 0 104.733 -0.776 0.009 -0.009 0.500
N3 C2 #2 S1 10 1 17 0 104.733 -0.776 0.021 -0.012 0.300
S1 C2 #2 C6 17 1 37 0 110.099 0.050 0.009 0.001 0.500
C6 C2 #2 S1 37 1 17 0 110.099 0.050 0.033 0.001 0.300
S1 C2 #2 H2 17 1 5 0 108.609 0.665 0.009 0.005 0.350
H2 C2 #2 S1 5 1 17 0 108.609 0.665 0.003 0.000 0.050
N3 C2 #2 C6 10 1 37 0 114.045 3.622 0.021 0.058 0.300
C6 C2 #2 N3 37 1 10 0 114.045 3.622 0.033 0.089 0.300
N3 C2 #2 H2 10 1 5 0 108.496 0.850 0.021 0.012 0.261
H2 C2 #2 N3 5 1 10 0 108.496 0.850 0.003 0.000 0.043
C6 C2 #2 H2 37 1 5 0 110.590 1.099 0.033 0.026 0.287
H2 C2 #2 C6 5 1 37 0 110.590 1.099 0.003 0.001 0.074
C2 N3 #3 N4 1 10 9 0 118.236 1.231 0.021 0.020 0.300
N4 N3 #3 C2 9 10 1 0 118.236 1.231 0.027 0.026 0.300
C2 N3 #3 C12 1 10 3 0 120.323 0.723 0.021 -0.001 -0.021
C12 N3 #3 C2 3 10 1 0 120.323 0.723 0.017 0.011 0.340
N4 N3 #3 C12 9 10 3 0 121.418 4.975 0.027 0.103 0.300
C12 N3 #3 N4 3 10 9 0 121.418 4.975 0.017 0.064 0.300
N3 N4 #4 C5 10 9 3 0 110.277 0.729 0.027 0.015 0.300
C5 N4 #4 N3 3 9 10 0 110.277 0.729 0.008 0.005 0.300
S1 C5 #5 N4 17 3 9 0 116.623 -1.279 0.000 -0.001 0.500
N4 C5 #5 S1 9 3 17 0 116.623 -1.279 0.008 -0.008 0.300
S1 C5 #5 S15 17 3 17 0 125.311 1.783 0.000 0.001 0.500
S15 C5 #5 S1 17 3 17 0 125.311 1.783 0.002 0.004 0.500
N4 C5 #5 S15 9 3 17 0 118.065 0.163 0.008 0.001 0.300
S15 C5 #5 N4 17 3 9 0 118.065 0.163 0.002 0.000 0.500
C2 C6 #6 C7 1 37 37 0 119.260 -1.159 0.033 -0.046 0.485
C7 C6 #6 C2 37 37 1 0 119.260 -1.159 0.032 -0.029 0.311
C2 C6 #6 C11 1 37 37 0 122.323 1.904 0.033 0.076 0.485
C11 C6 #6 C2 37 37 1 0 122.323 1.904 0.032 0.048 0.311
C7 C6 #6 C11 37 37 37 0 118.387 -1.590 0.032 0.052 -0.411
C11 C6 #6 C7 37 37 37 0 118.387 -1.590 0.032 0.053 -0.411
C6 C7 #7 C8 37 37 37 0 120.768 0.791 0.032 -0.026 -0.411
C8 C7 #7 C6 37 37 37 0 120.768 0.791 0.022 -0.018 -0.411
C6 C7 #7 H7 37 37 5 0 120.578 0.007 0.032 0.000 0.250
H7 C7 #7 C6 5 37 37 0 120.578 0.007 0.005 0.000 0.279
C8 C7 #7 H7 37 37 5 0 118.653 -1.918 0.022 -0.026 0.250
H7 C7 #7 C8 5 37 37 0 118.653 -1.918 0.005 -0.007 0.279
C7 C8 #8 C9 37 37 37 0 120.083 0.106 0.022 -0.002 -0.411
C9 C8 #8 C7 37 37 37 0 120.083 0.106 0.018 -0.002 -0.411
C7 C8 #8 H8 37 37 5 0 119.985 -0.586 0.022 -0.008 0.250
H8 C8 #8 C7 5 37 37 0 119.985 -0.586 0.003 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.933 -0.638 0.018 -0.007 0.250
H8 C8 #8 C9 5 37 37 0 119.933 -0.638 0.003 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 119.944 -0.033 0.018 0.001 -0.411
C10 C9 #9 C8 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411
C8 C9 #9 H9 37 37 5 0 120.012 -0.559 0.018 -0.006 0.250
H9 C9 #9 C8 5 37 37 0 120.012 -0.559 0.003 -0.001 0.279
C10 C9 #9 H9 37 37 5 0 120.044 -0.527 0.019 -0.006 0.250
H9 C9 #9 C10 5 37 37 0 120.044 -0.527 0.003 -0.001 0.279
C9 C10 #10 C11 37 37 37 0 120.135 0.158 0.019 -0.003 -0.411
C11 C10 #10 C9 37 37 37 0 120.135 0.158 0.022 -0.004 -0.411
C9 C10 #10 H10 37 37 5 0 119.858 -0.713 0.019 -0.008 0.250
H10 C10 #10 C9 5 37 37 0 119.858 -0.713 0.003 -0.002 0.279
C11 C10 #10 H10 37 37 5 0 120.007 -0.564 0.022 -0.008 0.250
H10 C10 #10 C11 5 37 37 0 120.007 -0.564 0.003 -0.001 0.279
C6 C11 #11 C10 37 37 37 0 120.682 0.705 0.032 -0.023 -0.411
C10 C11 #11 C6 37 37 37 0 120.682 0.705 0.022 -0.016 -0.411
C6 C11 #11 H11 37 37 5 0 121.034 0.463 0.032 0.009 0.250
H11 C11 #11 C6 5 37 37 0 121.034 0.463 0.004 0.001 0.279
C10 C11 #11 H11 37 37 5 0 118.283 -2.288 0.022 -0.032 0.250
H11 C11 #11 C10 5 37 37 0 118.283 -2.288 0.004 -0.007 0.279
N3 C12 #12 C13 10 3 1 0 115.703 2.968 0.017 0.093 0.732
C13 C12 #12 N3 1 3 10 0 115.703 2.968 0.016 0.026 0.223
N3 C12 #12 O14 10 3 7 0 122.931 -4.221 0.017 -0.064 0.353
O14 C12 #12 N3 7 3 10 0 122.931 -4.221 0.008 -0.069 0.771
C13 C12 #12 O14 1 3 7 0 121.362 -3.048 0.016 -0.018 0.154
O14 C12 #12 C13 7 3 1 0 121.362 -3.048 0.008 -0.055 0.856
C12 C13 #13 H131 3 1 5 0 110.209 1.824 0.016 0.011 0.157
H131 C13 #13 C12 5 1 3 0 110.209 1.824 0.000 0.000 0.115
C12 C13 #13 H132 3 1 5 0 110.059 1.674 0.016 0.010 0.157
H132 C13 #13 C12 5 1 3 0 110.059 1.674 0.000 0.000 0.115
C12 C13 #13 H133 3 1 5 0 109.367 0.982 0.016 0.006 0.157
H133 C13 #13 C12 5 1 3 0 109.367 0.982 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 110.309 1.473 0.000 0.000 0.115
H132 C13 #13 H131 5 1 5 0 110.309 1.473 0.000 0.000 0.115
H131 C13 #13 H133 5 1 5 0 108.298 -0.538 0.000 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.298 -0.538 0.001 0.000 0.115
H132 C13 #13 H133 5 1 5 0 108.554 -0.282 0.000 0.000 0.115
H133 C13 #13 H132 5 1 5 0 108.554 -0.282 0.001 0.000 0.115
C5 S15 #15 O16 3 17 7 0 105.119 1.688 0.002 0.002 0.300
O16 S15 #15 C5 7 17 3 0 105.119 1.688 0.002 0.003 0.300
C5 S15 #15 C17 3 17 1 0 94.539 1.687 0.002 0.002 0.300
C17 S15 #15 C5 1 17 3 0 94.539 1.687 -0.005 -0.006 0.300
O16 S15 #15 C17 7 17 1 0 107.471 0.367 0.002 0.001 0.300
C17 S15 #15 O16 1 17 7 0 107.471 0.367 -0.005 -0.001 0.300
S15 C17 #17 H171 17 1 5 0 108.298 0.354 -0.005 -0.002 0.350
H171 C17 #17 S15 5 1 17 0 108.298 0.354 0.000 0.000 0.050
S15 C17 #17 H172 17 1 5 0 110.423 2.479 -0.005 -0.011 0.350
H172 C17 #17 S15 5 1 17 0 110.423 2.479 -0.001 0.000 0.050
S15 C17 #17 H173 17 1 5 0 109.749 1.805 -0.005 -0.008 0.350
H173 C17 #17 S15 5 1 17 0 109.749 1.805 0.000 0.000 0.050
H171 C17 #17 H172 5 1 5 0 108.907 0.071 0.000 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.907 0.071 -0.001 0.000 0.115
H171 C17 #17 H173 5 1 5 0 109.126 0.290 0.000 0.000 0.115
H173 C17 #17 H171 5 1 5 0 109.126 0.290 0.000 0.000 0.115
H172 C17 #17 H173 5 1 5 0 110.296 1.460 -0.001 -0.001 0.115
H173 C17 #17 H172 5 1 5 0 110.296 1.460 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2631
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 S1 C5 O18 #18 1 17 3 7 66.835 0.000 0.000
C2 S1 O18 C5 #5 1 17 7 3 -75.485 0.000 0.000
C5 S1 O18 C2 #2 3 17 7 1 71.456 0.000 0.000
C2 N3 N4 C12 #12 1 10 9 3 -1.508 -0.001 -0.020
C2 N3 C12 N4 #4 1 10 3 9 1.539 -0.001 -0.020
N4 N3 C12 C2 #2 9 10 3 1 -1.557 -0.001 -0.020
S1 C5 N4 S15 #15 17 3 9 17 0.232 0.000 0.130
S1 C5 S15 N4 #4 17 3 17 9 -0.254 0.000 0.130
N4 C5 S15 S1 #1 9 3 17 17 0.235 0.000 0.130
C2 C6 C7 C11 #11 1 37 37 37 -1.727 0.003 0.040
C2 C6 C11 C7 #7 1 37 37 37 1.783 0.003 0.040
C7 C6 C11 C2 #2 37 37 37 1 -1.712 0.003 0.040
C6 C7 C8 H7 #24 37 37 37 5 -0.308 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.308 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.302 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.137 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.137 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 -0.137 0.000 0.015
C8 C9 C10 H9 #22 37 37 37 5 -0.160 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.160 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 -0.160 0.000 0.015
C9 C10 C11 H10 #21 37 37 37 5 -0.114 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.113 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 -0.114 0.000 0.015
C6 C11 C10 H11 #20 37 37 37 5 0.307 0.000 0.015
C6 C11 H11 C10 #10 37 37 5 37 -0.308 0.000 0.015
C10 C11 H11 C6 #6 37 37 5 37 0.300 0.000 0.015
N3 C12 C13 O14 #14 10 3 1 7 -0.593 0.001 0.129
N3 C12 O14 C13 #13 10 3 7 1 0.637 0.001 0.129
C13 C12 O14 N3 #3 1 3 7 10 -0.626 0.001 0.129
C5 S15 O16 C17 #17 3 17 7 1 -70.022 0.000 0.000
C5 S15 C17 O16 #16 3 17 1 7 65.526 0.000 0.000
O16 S15 C17 C5 #5 7 17 1 3 -72.021 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0089
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 N4 17 1 10 9 5 -15.112 0.000 0.000 0.000 0.000
S1 C2 #2 N3 #3 C12 17 1 10 3 0 163.141 0.182 0.000 0.000 1.000
S1 C2 #2 C6 #6 C7 17 1 37 37 0 -97.764 0.140 0.000 0.000 0.200
S1 C2 #2 C6 #6 C11 17 1 37 37 0 80.192 0.051 0.000 0.000 0.200
S1 C5 #5 N4 #4 N3 17 3 9 10 0 2.270 0.025 0.000 16.000 0.000
S1 C5 #5 S15 #15 O16 17 3 17 7 0 -32.742 0.416 0.000 1.423 0.000
S1 C5 #5 S15 #15 C17 17 3 17 1 0 76.734 1.348 0.000 1.423 0.000
C2 S1 #1 C5 #5 N4 1 17 3 9 5 -9.303 0.037 0.000 1.423 0.000
C2 S1 #1 C5 #5 S15 1 17 3 17 0 170.982 0.035 0.000 1.423 0.000
C2 N3 #3 N4 #4 C5 1 10 9 3 5 8.978 0.146 0.000 6.000 0.000
C2 N3 #3 C12 #12 C13 1 10 3 1 0 178.890 0.003 0.647 6.159 0.507
C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.817 -0.459 -0.319 6.294 -0.147
C2 C6 #6 C7 #7 C8 1 37 37 37 0 178.422 0.005 0.000 7.000 0.000
C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.936 0.008 0.000 7.000 0.000
C2 C6 #6 C11 #11 C10 1 37 37 37 0 -178.338 0.006 0.000 7.000 0.000
C2 C6 #6 C11 #11 H11 1 37 37 5 0 2.020 0.009 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 10 1 17 3 5 12.264 0.000 0.000 0.000 0.000
N3 C2 #2 S1 #1 O18 10 1 17 7 0 -92.118 0.194 0.000 0.000 0.350
N3 C2 #2 C6 #6 C7 10 1 37 37 0 144.861 0.127 0.000 0.000 0.200
N3 C2 #2 C6 #6 C11 10 1 37 37 0 -37.182 0.063 0.000 0.000 0.200
N3 N4 #4 C5 #5 S15 10 9 3 17 0 -177.993 0.020 0.000 16.000 0.000
N3 C12 #12 C13 #13 H131 10 3 1 5 0 -58.191 0.186 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H132 10 3 1 5 0 63.690 0.260 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H133 10 3 1 5 0 -177.139 0.002 -0.412 0.693 0.087
N4 N3 #3 C2 #2 C6 9 10 1 37 0 105.313 0.258 0.000 0.000 0.300
N4 N3 #3 C2 #2 H2 9 10 1 5 0 -130.954 0.276 0.000 0.000 0.300
N4 N3 #3 C12 #12 C13 9 10 3 1 0 -2.914 0.016 0.000 6.000 0.000
N4 N3 #3 C12 #12 O14 9 10 3 7 0 176.379 0.024 0.000 6.000 0.000
N4 C5 #5 S1 #1 O18 9 3 17 7 0 99.139 1.387 0.000 1.423 0.000
N4 C5 #5 S15 #15 O16 9 3 17 7 0 147.546 0.410 0.000 1.423 0.000
N4 C5 #5 S15 #15 C17 9 3 17 1 0 -102.977 1.351 0.000 1.423 0.000
C5 S1 #1 C2 #2 C6 3 17 1 37 0 -110.751 0.330 0.000 0.000 0.350
C5 S1 #1 C2 #2 H2 3 17 1 5 0 128.027 0.335 0.000 0.000 0.350
C5 N4 #4 N3 #3 C12 3 9 10 3 0 -169.254 0.209 0.000 6.000 0.000
C5 S15 #15 C17 #17 H171 3 17 1 5 0 177.190 0.002 0.000 0.000 0.350
C5 S15 #15 C17 #17 H172 3 17 1 5 0 -63.647 0.003 0.000 0.000 0.350
C5 S15 #15 C17 #17 H173 3 17 1 5 0 58.152 0.001 0.000 0.000 0.350
C6 C2 #2 S1 #1 O18 37 1 17 7 0 144.867 0.221 0.000 0.000 0.350
C6 C2 #2 N3 #3 C12 37 1 10 3 0 -76.434 0.174 0.000 0.000 1.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.228 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.614 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.187 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 H10 37 37 37 5 0 -179.682 0.000 0.000 7.000 0.000
C7 C6 #6 C2 #2 H2 37 37 1 5 0 22.266 0.212 0.000 -0.420 0.391
C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.365 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.040 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 179.856 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.385 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 -0.020 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.848 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.876 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.838 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.801 0.000 0.000 7.000 0.000
C11 C6 #6 C2 #2 H2 37 37 1 5 0 -159.778 0.050 0.000 -0.420 0.391
C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.973 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000
C12 N3 #3 C2 #2 H2 3 10 1 5 0 47.299 -1.023 -2.099 1.363 0.021
O14 C12 #12 C13 #13 H131 7 3 1 5 0 122.504 -0.542 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H132 7 3 1 5 0 -115.616 -0.653 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H133 7 3 1 5 0 3.555 0.958 0.659 -1.407 0.308
S15 C5 #5 S1 #1 O18 17 3 17 7 0 -80.576 1.385 0.000 1.423 0.000
O16 S15 #15 C17 #17 H171 7 17 1 5 0 -75.396 0.033 0.000 0.000 0.212
O16 S15 #15 C17 #17 H172 7 17 1 5 0 43.768 0.036 0.000 0.000 0.212
O16 S15 #15 C17 #17 H173 7 17 1 5 0 165.566 0.029 0.000 0.000 0.212
O18 S1 #1 C2 #2 H2 7 17 1 5 0 23.645 0.141 0.000 0.000 0.212
H11 C11 #11 C10 #10 H10 5 37 37 5 0 -0.031 0.000 0.000 7.000 0.000
H10 C10 #10 C9 #9 H9 5 37 37 5 0 0.033 0.000 0.000 7.000 0.000
H9 C9 #9 C8 #8 H8 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000
H8 C8 #8 C7 #7 H7 5 37 37 5 0 -0.035 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.4274
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.024 19.317 50.023 -30.705 42.641 4.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 N4 #4 3.422 0.095 0.471 -0.376 5.270 4.015 0.066
C6 #6 C5 #5 3.512 0.078 0.442 -0.364 -6.442 4.095 0.067
C7 #7 S1 #1 3.608 0.182 0.935 -0.753 -2.150 4.225 0.135
C7 #7 N3 #3 3.712 -0.036 0.205 -0.242 2.960 4.055 0.068
C8 #8 S1 #1 4.781 -0.093 0.027 -0.120 -2.170 4.225 0.135
C8 #8 C2 #2 3.816 -0.052 0.152 -0.204 -6.156 4.075 0.067
C9 #9 C2 #2 4.331 -0.059 0.030 -0.089 -7.244 4.075 0.067
C9 #9 C6 #6 2.813 3.717 5.494 -1.777 1.872 4.193 0.068
C10 #10 S1 #1 4.678 -0.102 0.036 -0.138 -2.218 4.225 0.135
C10 #10 C2 #2 3.842 -0.055 0.140 -0.195 -6.116 4.075 0.067
C10 #10 N3 #3 4.342 -0.059 0.028 -0.087 3.381 4.055 0.068
C10 #10 C7 #7 2.787 4.065 5.949 -1.884 1.975 4.193 0.068
C11 #11 S1 #1 3.469 0.491 1.460 -0.969 -2.234 4.225 0.135
C11 #11 N3 #3 2.978 1.383 2.383 -1.001 3.678 4.055 0.068
C11 #11 N4 #4 3.553 0.008 0.302 -0.294 7.078 4.015 0.066
C11 #11 C5 #5 3.724 -0.029 0.220 -0.249 -8.474 4.095 0.067
C11 #11 C8 #8 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
C12 #12 S1 #1 3.929 -0.117 0.249 -0.366 7.497 4.130 0.132
C12 #12 C5 #5 3.493 0.026 0.345 -0.319 25.680 3.984 0.068
C12 #12 C6 #6 3.206 0.565 1.219 -0.654 -6.245 4.095 0.067
C12 #12 C7 #7 4.212 -0.065 0.047 -0.111 -6.651 4.095 0.067
C12 #12 C11 #11 3.634 0.004 0.295 -0.292 -7.694 4.095 0.067
C13 #13 S1 #1 4.991 -0.063 0.010 -0.073 0.846 4.111 0.131
C13 #13 C2 #2 3.814 -0.065 0.102 -0.167 2.505 3.938 0.068
C13 #13 N4 #4 2.763 1.948 3.163 -1.216 -2.765 3.867 0.069
C13 #13 C5 #5 4.045 -0.066 0.052 -0.118 3.176 3.961 0.068
C13 #13 C6 #6 4.540 -0.049 0.016 -0.065 -0.633 4.075 0.067
C13 #13 C11 #11 4.657 -0.044 0.012 -0.055 -0.646 4.075 0.067
O14 #14 S1 #1 4.511 -0.079 0.022 -0.100 -8.735 3.959 0.118
O14 #14 C2 #2 2.800 1.086 1.964 -0.877 -31.734 3.747 0.067
O14 #14 N4 #4 3.541 -0.069 0.107 -0.176 20.239 3.655 0.072
O14 #14 C6 #6 3.275 0.147 0.536 -0.389 8.169 3.916 0.061
O14 #14 C7 #7 3.904 -0.061 0.063 -0.124 7.180 3.916 0.061
O14 #14 C11 #11 3.915 -0.061 0.061 -0.122 7.161 3.916 0.061
S15 #15 C2 #2 4.313 -0.121 0.071 -0.192 7.655 4.111 0.131
S15 #15 N3 #3 3.902 -0.120 0.244 -0.364 -3.955 4.092 0.133
S15 #15 C11 #11 5.094 -0.067 0.012 -0.079 -2.038 4.225 0.135
O16 #16 S1 #1 3.350 0.211 0.911 -0.701 -7.709 3.959 0.118
O16 #16 N4 #4 3.759 -0.069 0.050 -0.119 16.740 3.655 0.072
C17 #17 S1 #1 3.633 0.021 0.608 -0.587 2.755 4.111 0.131
C17 #17 N3 #3 4.529 -0.043 0.010 -0.054 -4.183 3.914 0.070
C17 #17 N4 #4 3.473 -0.015 0.264 -0.279 -7.004 3.867 0.069
O18 #18 N3 #3 3.360 -0.024 0.247 -0.270 10.886 3.717 0.070
O18 #18 N4 #4 3.412 -0.054 0.171 -0.225 18.417 3.655 0.072
O18 #18 C6 #6 3.918 -0.061 0.060 -0.121 4.503 3.916 0.061
O18 #18 S15 #15 3.743 -0.101 0.240 -0.341 -6.911 3.959 0.118
O18 #18 O16 #16 4.013 -0.049 0.012 -0.061 20.434 3.493 0.076
O18 #18 C17 #17 3.386 -0.022 0.235 -0.257 -9.350 3.747 0.067
H2 #19 N4 #4 3.198 -0.017 0.093 -0.110 0.000 3.489 0.031
H2 #19 C5 #5 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027
H2 #19 C7 #7 2.635 0.944 1.460 -0.516 0.000 3.793 0.025
H2 #19 C8 #8 4.021 -0.022 0.012 -0.034 0.000 3.793 0.025
H2 #19 C11 #11 3.436 -0.009 0.084 -0.094 0.000 3.793 0.025
H2 #19 C12 #12 2.664 0.568 0.976 -0.408 0.000 3.633 0.027
H2 #19 O14 #14 2.621 0.219 0.529 -0.310 0.000 3.280 0.036
H2 #19 O18 #18 2.721 0.106 0.350 -0.244 0.000 3.280 0.036
H11 #20 S1 #1 3.500 -0.022 0.151 -0.173 2.953 3.841 0.047
H11 #20 C2 #2 2.802 0.259 0.544 -0.285 8.347 3.599 0.028
H11 #20 N3 #3 2.730 0.345 0.679 -0.334 -5.340 3.563 0.030
H11 #20 N4 #4 2.936 0.064 0.255 -0.191 -8.540 3.489 0.031
H11 #20 C5 #5 3.215 0.004 0.125 -0.122 9.795 3.633 0.027
H11 #20 C7 #7 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H11 #20 C8 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #20 C9 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H11 #20 C12 #12 3.445 -0.024 0.054 -0.078 8.108 3.633 0.027
H10 #21 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H10 #21 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #21 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H10 #21 H11 #20 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H9 #22 C6 #6 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025
H9 #22 C7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H9 #22 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #22 H10 #21 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H8 #23 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H8 #23 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #23 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H8 #23 H9 #22 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H7 #24 S1 #1 3.736 -0.046 0.067 -0.113 2.770 3.841 0.047
H7 #24 C2 #2 2.730 0.376 0.712 -0.336 8.562 3.599 0.028
H7 #24 C9 #9 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H7 #24 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #24 C11 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H7 #24 H2 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022
H7 #24 H8 #23 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H131 #25 N3 #3 2.728 0.349 0.684 -0.335 0.000 3.563 0.030
H131 #25 N4 #4 2.714 0.290 0.608 -0.317 0.000 3.489 0.031
H131 #25 O14 #14 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H132 #26 N3 #3 2.765 0.287 0.595 -0.307 0.000 3.563 0.030
H132 #26 N4 #4 2.749 0.238 0.531 -0.292 0.000 3.489 0.031
H132 #26 O14 #14 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036
H133 #27 N3 #3 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H133 #27 O14 #14 2.512 0.425 0.832 -0.408 0.000 3.280 0.036
H171 #28 C5 #5 3.652 -0.027 0.026 -0.053 0.000 3.633 0.027
H171 #28 O16 #16 3.025 -0.023 0.100 -0.123 0.000 3.280 0.036
H172 #29 S1 #1 3.231 0.099 0.391 -0.292 0.000 3.841 0.047
H172 #29 C5 #5 2.847 0.230 0.497 -0.267 0.000 3.633 0.027
H172 #29 O16 #16 2.820 0.038 0.232 -0.193 0.000 3.280 0.036
H172 #29 O18 #18 2.694 0.131 0.390 -0.260 0.000 3.280 0.036
H173 #30 S1 #1 3.877 -0.047 0.042 -0.089 0.000 3.841 0.047
H173 #30 N4 #4 3.221 -0.020 0.085 -0.105 0.000 3.489 0.031
H173 #30 C5 #5 2.782 0.322 0.632 -0.309 0.000 3.633 0.027
H173 #30 O16 #16 3.588 -0.029 0.011 -0.040 0.000 3.280 0.036
H173 #30 O18 #18 3.496 -0.032 0.016 -0.048 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUYNOA
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 9
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 9
SUBRING 2 has 2 PI electrons
PI PAIR ON SP2-N 4
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 O2 #2 6 C3 #3 1 N4 #4 8
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
N9 #9 8 C10 #10 1 C11 #11 1 C31 #12 1
N41 #13 8 C51 #14 1 C71 #15 1 N91 #16 8
H411 #17 23 H412 #18 23 H911 #19 23 H912 #20 23
H61 #21 5 H62 #22 5 H81 #23 5 H82 #24 5
H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5
H113 #29 5 H311 #30 5 H312 #31 5 H313 #32 5
H711 #33 5 H712 #34 5 H713 #35 5 H511 #36 5
H512 #37 5 H513 #38 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR O2 #2 OR C3 #3 CR N4 #4 NR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
N9 #9 NR C10 #10 CR C11 #11 CR C31 #12 CR
N41 #13 NR C51 #14 CR C71 #15 CR N91 #16 NR
H411 #17 HNR H412 #18 HNR H911 #19 HNR H912 #20 HNR
H61 #21 HC H62 #22 HC H81 #23 HC H82 #24 HC
H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC
H113 #29 HC H311 #30 HC H312 #31 HC H313 #32 HC
H711 #33 HC H712 #34 HC H713 #35 HC H511 #36 HC
H512 #37 HC H513 #38 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.550 O2 #2 -0.560 C3 #3 0.550 N4 #4 -0.540
C5 #5 0.540 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 -0.540 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000
N41 #13 -0.720 C51 #14 0.000 C71 #15 0.000 N91 #16 -0.720
H411 #17 0.360 H412 #18 0.360 H911 #19 0.360 H912 #20 0.360
H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000
H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000
H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000
H512 #37 0.000 H513 #38 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000
N41 #13 0.000 C51 #14 0.000 C71 #15 0.000 N91 #16 0.000
H411 #17 0.000 H412 #18 0.000 H911 #19 0.000 H912 #20 0.000
H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000
H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000
H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000
H512 #37 0.000 H513 #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.17564
Bond Stretching 7.43467
Angle Bending 7.98206
Out-of-Plane Bending 0.00000
Stretch-Bend 2.43952
Bond Torsion
Rotatable Bonds -9.08865
Ring Bonds -5.53462
Total Torsion -14.62326
Nonbonded
vdW Repulsion 100.39430
vdW Attraction -55.65227
Net vdW 44.74202
Electrostatic 18.20063
RMS gradient = 1.16E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O2 #2 1 6 0 1.432 1.418 0.014 0.065 5.047
C1 #1 C8 #8 1 1 0 1.545 1.508 0.037 0.382 4.258
C1 #1 N9 #9 1 8 0 1.487 1.451 0.036 0.448 5.084
C1 #1 C11 #11 1 1 0 1.541 1.508 0.033 0.304 4.258
O2 #2 C3 #3 6 1 0 1.439 1.418 0.021 0.154 5.047
C3 #3 N4 #4 1 8 0 1.485 1.451 0.034 0.385 5.084
C3 #3 C10 #10 1 1 0 1.547 1.508 0.039 0.435 4.258
C3 #3 C31 #12 1 1 0 1.537 1.508 0.029 0.251 4.258
N4 #4 C5 #5 8 1 0 1.496 1.451 0.045 0.685 5.084
N4 #4 N41 #13 8 8 0 1.469 1.420 0.049 0.520 3.264
C5 #5 C6 #6 1 1 0 1.558 1.508 0.050 0.692 4.258
C5 #5 N9 #9 1 8 0 1.499 1.451 0.048 0.776 5.084
C5 #5 C51 #14 1 1 0 1.548 1.508 0.040 0.445 4.258
C6 #6 C7 #7 1 1 0 1.536 1.508 0.028 0.231 4.258
C6 #6 H61 #21 1 5 0 1.099 1.093 0.006 0.014 4.766
C6 #6 H62 #22 1 5 0 1.099 1.093 0.006 0.013 4.766
C7 #7 C8 #8 1 1 0 1.531 1.508 0.023 0.153 4.258
C7 #7 C10 #10 1 1 0 1.536 1.508 0.028 0.234 4.258
C7 #7 C71 #15 1 1 0 1.528 1.508 0.020 0.115 4.258
C8 #8 H81 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
C8 #8 H82 #24 1 5 0 1.099 1.093 0.006 0.011 4.766
N9 #9 N91 #16 8 8 0 1.488 1.420 0.068 0.958 3.264
C10 #10 H101 #25 1 5 0 1.098 1.093 0.005 0.010 4.766
C10 #10 H102 #26 1 5 0 1.099 1.093 0.006 0.011 4.766
C11 #11 H111 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #11 H112 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #11 H113 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #12 H311 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
C31 #12 H312 #31 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #12 H313 #32 1 5 0 1.096 1.093 0.003 0.003 4.766
N41 #13 H411 #17 8 23 0 1.022 1.019 0.003 0.004 6.490
N41 #13 H412 #18 8 23 0 1.027 1.019 0.008 0.032 6.490
C51 #14 H511 #36 1 5 0 1.097 1.093 0.004 0.005 4.766
C51 #14 H512 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C51 #14 H513 #38 1 5 0 1.097 1.093 0.004 0.005 4.766
C71 #15 H711 #33 1 5 0 1.095 1.093 0.002 0.002 4.766
C71 #15 H712 #34 1 5 0 1.096 1.093 0.003 0.002 4.766
C71 #15 H713 #35 1 5 0 1.096 1.093 0.003 0.002 4.766
N91 #16 H911 #19 8 23 0 1.023 1.019 0.004 0.009 6.490
N91 #16 H912 #20 8 23 0 1.030 1.019 0.011 0.052 6.490
TOTAL BOND STRAIN ENERGY = 7.4347
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 C1 #1 C8 6 1 1 0 110.153 108.133 2.020 0.087 0.992
O2 C1 #1 N9 6 1 8 0 110.353 112.223 -1.870 0.104 1.333
O2 C1 #1 C11 6 1 1 0 107.325 108.133 -0.808 0.014 0.992
C8 C1 #1 N9 1 1 8 0 110.183 108.290 1.893 0.060 0.777
C8 C1 #1 C11 1 1 1 0 106.887 109.608 -2.721 0.141 0.851
N9 C1 #1 C11 8 1 1 0 111.846 108.290 3.556 0.210 0.777
C1 O2 #2 C3 1 6 1 0 111.882 106.926 4.956 0.622 1.197
O2 C3 #3 N4 6 1 8 0 112.575 112.223 0.352 0.004 1.333
O2 C3 #3 C10 6 1 1 0 109.340 108.133 1.207 0.031 0.992
O2 C3 #3 C31 6 1 1 0 107.115 108.133 -1.018 0.023 0.992
N4 C3 #3 C10 8 1 1 0 107.694 108.290 -0.596 0.006 0.777
N4 C3 #3 C31 8 1 1 0 112.307 108.290 4.017 0.267 0.777
C10 C3 #3 C31 1 1 1 0 107.685 109.608 -1.923 0.070 0.851
C3 N4 #4 C5 1 8 1 0 109.073 107.018 2.055 0.099 1.090
C3 N4 #4 N41 1 8 8 0 111.899 105.708 6.191 1.083 1.347
C5 N4 #4 N41 1 8 8 0 112.605 105.708 6.897 1.337 1.347
N4 C5 #5 C6 8 1 1 0 106.677 108.290 -1.613 0.045 0.777
N4 C5 #5 N9 8 1 8 0 112.334 110.856 1.478 0.057 1.203
N4 C5 #5 C51 8 1 1 0 112.189 108.290 3.899 0.252 0.777
C6 C5 #5 N9 1 1 8 0 108.602 108.290 0.312 0.002 0.777
C6 C5 #5 C51 1 1 1 0 105.769 109.608 -3.839 0.282 0.851
N9 C5 #5 C51 8 1 1 0 110.899 108.290 2.609 0.114 0.777
C5 C6 #6 C7 1 1 1 0 110.725 109.608 1.117 0.023 0.851
C5 C6 #6 H61 1 1 5 0 110.078 110.549 -0.471 0.003 0.636
C5 C6 #6 H62 1 1 5 0 110.099 110.549 -0.450 0.003 0.636
C7 C6 #6 H61 1 1 5 0 109.734 110.549 -0.815 0.009 0.636
C7 C6 #6 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
H61 C6 #6 H62 5 1 5 0 106.268 108.836 -2.568 0.076 0.516
C6 C7 #7 C8 1 1 1 0 107.341 109.608 -2.267 0.097 0.851
C6 C7 #7 C10 1 1 1 0 108.482 109.608 -1.126 0.024 0.851
C6 C7 #7 C71 1 1 1 0 111.227 109.608 1.619 0.048 0.851
C8 C7 #7 C10 1 1 1 0 107.067 109.608 -2.541 0.123 0.851
C8 C7 #7 C71 1 1 1 0 111.302 109.608 1.694 0.053 0.851
C10 C7 #7 C71 1 1 1 0 111.233 109.608 1.625 0.049 0.851
C1 C8 #8 C7 1 1 1 0 109.336 109.608 -0.272 0.001 0.851
C1 C8 #8 H81 1 1 5 0 110.641 110.549 0.092 0.000 0.636
C1 C8 #8 H82 1 1 5 0 109.944 110.549 -0.605 0.005 0.636
C7 C8 #8 H81 1 1 5 0 110.739 110.549 0.190 0.001 0.636
C7 C8 #8 H82 1 1 5 0 109.070 110.549 -1.479 0.031 0.636
H81 C8 #8 H82 5 1 5 0 107.073 108.836 -1.763 0.036 0.516
C1 N9 #9 C5 1 8 1 0 108.527 107.018 1.509 0.054 1.090
C1 N9 #9 N91 1 8 8 0 110.504 105.708 4.796 0.657 1.347
C5 N9 #9 N91 1 8 8 0 111.677 105.708 5.969 1.008 1.347
C3 C10 #10 C7 1 1 1 0 109.394 109.608 -0.214 0.001 0.851
C3 C10 #10 H101 1 1 5 0 110.678 110.549 0.129 0.000 0.636
C3 C10 #10 H102 1 1 5 0 109.912 110.549 -0.637 0.006 0.636
C7 C10 #10 H101 1 1 5 0 110.587 110.549 0.038 0.000 0.636
C7 C10 #10 H102 1 1 5 0 109.142 110.549 -1.407 0.028 0.636
H101 C10 #10 H102 5 1 5 0 107.090 108.836 -1.746 0.035 0.516
C1 C11 #11 H111 1 1 5 0 111.704 110.549 1.155 0.018 0.636
C1 C11 #11 H112 1 1 5 0 112.235 110.549 1.686 0.039 0.636
C1 C11 #11 H113 1 1 5 0 110.482 110.549 -0.067 0.000 0.636
H111 C11 #11 H112 5 1 5 0 108.746 108.836 -0.090 0.000 0.516
H111 C11 #11 H113 5 1 5 0 108.104 108.836 -0.732 0.006 0.516
H112 C11 #11 H113 5 1 5 0 105.292 108.836 -3.544 0.146 0.516
C3 C31 #12 H311 1 1 5 0 111.854 110.549 1.305 0.024 0.636
C3 C31 #12 H312 1 1 5 0 110.517 110.549 -0.032 0.000 0.636
C3 C31 #12 H313 1 1 5 0 111.727 110.549 1.178 0.019 0.636
H311 C31 #12 H312 5 1 5 0 108.106 108.836 -0.730 0.006 0.516
H311 C31 #12 H313 5 1 5 0 108.811 108.836 -0.025 0.000 0.516
H312 C31 #12 H313 5 1 5 0 105.568 108.836 -3.268 0.124 0.516
N4 N41 #13 H411 8 8 23 0 109.550 108.917 0.633 0.007 0.792
N4 N41 #13 H412 8 8 23 0 108.349 108.917 -0.568 0.006 0.792
H411 N41 #13 H412 23 8 23 0 104.346 105.998 -1.652 0.036 0.595
C5 C51 #14 H511 1 1 5 0 110.936 110.549 0.387 0.002 0.636
C5 C51 #14 H512 1 1 5 0 113.168 110.549 2.619 0.094 0.636
C5 C51 #14 H513 1 1 5 0 110.889 110.549 0.340 0.002 0.636
H511 C51 #14 H512 5 1 5 0 107.204 108.836 -1.632 0.030 0.516
H511 C51 #14 H513 5 1 5 0 107.348 108.836 -1.488 0.025 0.516
H512 C51 #14 H513 5 1 5 0 107.015 108.836 -1.821 0.038 0.516
C7 C71 #15 H711 1 1 5 0 111.104 110.549 0.555 0.004 0.636
C7 C71 #15 H712 1 1 5 0 111.147 110.549 0.598 0.005 0.636
C7 C71 #15 H713 1 1 5 0 111.170 110.549 0.621 0.005 0.636
H711 C71 #15 H712 5 1 5 0 107.765 108.836 -1.071 0.013 0.516
H711 C71 #15 H713 5 1 5 0 107.753 108.836 -1.083 0.013 0.516
H712 C71 #15 H713 5 1 5 0 107.737 108.836 -1.099 0.014 0.516
N9 N91 #16 H911 8 8 23 0 109.146 108.917 0.229 0.001 0.792
N9 N91 #16 H912 8 8 23 0 108.520 108.917 -0.397 0.003 0.792
H911 N91 #16 H912 23 8 23 0 104.920 105.998 -1.078 0.015 0.595
TOTAL ANGLE STRAIN ENERGY = 7.9821
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 C1 #1 C8 6 1 1 0 110.153 2.020 0.014 0.029 0.417
C8 C1 #1 O2 1 1 6 0 110.153 2.020 0.037 0.032 0.173
O2 C1 #1 N9 6 1 8 0 110.353 -1.870 0.014 -0.019 0.300
N9 C1 #1 O2 8 1 6 0 110.353 -1.870 0.036 -0.051 0.300
O2 C1 #1 C11 6 1 1 0 107.325 -0.808 0.014 -0.011 0.417
C11 C1 #1 O2 1 1 6 0 107.325 -0.808 0.033 -0.011 0.173
C8 C1 #1 N9 1 1 8 0 110.183 1.893 0.037 0.024 0.136
N9 C1 #1 C8 8 1 1 0 110.183 1.893 0.036 0.049 0.282
C8 C1 #1 C11 1 1 1 0 106.887 -2.721 0.037 -0.052 0.206
C11 C1 #1 C8 1 1 1 0 106.887 -2.721 0.033 -0.046 0.206
N9 C1 #1 C11 8 1 1 0 111.846 3.556 0.036 0.091 0.282
C11 C1 #1 N9 1 1 8 0 111.846 3.556 0.033 0.040 0.136
C1 O2 #2 C3 1 6 1 0 111.882 4.956 0.014 0.052 0.309
C3 O2 #2 C1 1 6 1 0 111.882 4.956 0.021 0.081 0.309
O2 C3 #3 N4 6 1 8 0 112.575 0.352 0.021 0.006 0.300
N4 C3 #3 O2 8 1 6 0 112.575 0.352 0.034 0.009 0.300
O2 C3 #3 C10 6 1 1 0 109.340 1.207 0.021 0.027 0.417
C10 C3 #3 O2 1 1 6 0 109.340 1.207 0.039 0.021 0.173
O2 C3 #3 C31 6 1 1 0 107.115 -1.018 0.021 -0.022 0.417
C31 C3 #3 O2 1 1 6 0 107.115 -1.018 0.029 -0.013 0.173
N4 C3 #3 C10 8 1 1 0 107.694 -0.596 0.034 -0.014 0.282
C10 C3 #3 N4 1 1 8 0 107.694 -0.596 0.039 -0.008 0.136
N4 C3 #3 C31 8 1 1 0 112.307 4.017 0.034 0.095 0.282
C31 C3 #3 N4 1 1 8 0 112.307 4.017 0.029 0.040 0.136
C10 C3 #3 C31 1 1 1 0 107.685 -1.923 0.039 -0.039 0.206
C31 C3 #3 C10 1 1 1 0 107.685 -1.923 0.029 -0.029 0.206
C3 N4 #4 C5 1 8 1 0 109.073 2.055 0.034 0.054 0.312
C5 N4 #4 C3 1 8 1 0 109.073 2.055 0.045 0.073 0.312
C3 N4 #4 N41 1 8 8 0 111.899 6.191 0.034 0.157 0.300
N41 N4 #4 C3 8 8 1 0 111.899 6.191 0.049 0.230 0.300
C5 N4 #4 N41 1 8 8 0 112.605 6.897 0.045 0.235 0.300
N41 N4 #4 C5 8 8 1 0 112.605 6.897 0.049 0.257 0.300
N4 C5 #5 C6 8 1 1 0 106.677 -1.613 0.045 -0.052 0.282
C6 C5 #5 N4 1 1 8 0 106.677 -1.613 0.050 -0.028 0.136
N4 C5 #5 N9 8 1 8 0 112.334 1.478 0.045 0.050 0.300
N9 C5 #5 N4 8 1 8 0 112.334 1.478 0.048 0.054 0.300
N4 C5 #5 C51 8 1 1 0 112.189 3.899 0.045 0.125 0.282
C51 C5 #5 N4 1 1 8 0 112.189 3.899 0.040 0.053 0.136
C6 C5 #5 N9 1 1 8 0 108.602 0.312 0.050 0.005 0.136
N9 C5 #5 C6 8 1 1 0 108.602 0.312 0.048 0.011 0.282
C6 C5 #5 C51 1 1 1 0 105.769 -3.839 0.050 -0.099 0.206
C51 C5 #5 C6 1 1 1 0 105.769 -3.839 0.040 -0.079 0.206
N9 C5 #5 C51 8 1 1 0 110.899 2.609 0.048 0.089 0.282
C51 C5 #5 N9 1 1 8 0 110.899 2.609 0.040 0.035 0.136
C5 C6 #6 C7 1 1 1 0 110.725 1.117 0.050 0.029 0.206
C7 C6 #6 C5 1 1 1 0 110.725 1.117 0.028 0.016 0.206
C5 C6 #6 H61 1 1 5 0 110.078 -0.471 0.050 -0.013 0.227
H61 C6 #6 C5 5 1 1 0 110.078 -0.471 0.006 -0.001 0.070
C5 C6 #6 H62 1 1 5 0 110.099 -0.450 0.050 -0.013 0.227
H62 C6 #6 C5 5 1 1 0 110.099 -0.450 0.006 0.000 0.070
C7 C6 #6 H61 1 1 5 0 109.734 -0.815 0.028 -0.013 0.227
H61 C6 #6 C7 5 1 1 0 109.734 -0.815 0.006 -0.001 0.070
C7 C6 #6 H62 1 1 5 0 109.839 -0.710 0.028 -0.011 0.227
H62 C6 #6 C7 5 1 1 0 109.839 -0.710 0.006 -0.001 0.070
H61 C6 #6 H62 5 1 5 0 106.268 -2.568 0.006 -0.005 0.115
H62 C6 #6 H61 5 1 5 0 106.268 -2.568 0.006 -0.005 0.115
C6 C7 #7 C8 1 1 1 0 107.341 -2.267 0.028 -0.033 0.206
C8 C7 #7 C6 1 1 1 0 107.341 -2.267 0.023 -0.027 0.206
C6 C7 #7 C10 1 1 1 0 108.482 -1.126 0.028 -0.016 0.206
C10 C7 #7 C6 1 1 1 0 108.482 -1.126 0.028 -0.017 0.206
C6 C7 #7 C71 1 1 1 0 111.227 1.619 0.028 0.024 0.206
C71 C7 #7 C6 1 1 1 0 111.227 1.619 0.020 0.017 0.206
C8 C7 #7 C10 1 1 1 0 107.067 -2.541 0.023 -0.030 0.206
C10 C7 #7 C8 1 1 1 0 107.067 -2.541 0.028 -0.037 0.206
C8 C7 #7 C71 1 1 1 0 111.302 1.694 0.023 0.020 0.206
C71 C7 #7 C8 1 1 1 0 111.302 1.694 0.020 0.017 0.206
C10 C7 #7 C71 1 1 1 0 111.233 1.625 0.028 0.024 0.206
C71 C7 #7 C10 1 1 1 0 111.233 1.625 0.020 0.017 0.206
C1 C8 #8 C7 1 1 1 0 109.336 -0.272 0.037 -0.005 0.206
C7 C8 #8 C1 1 1 1 0 109.336 -0.272 0.023 -0.003 0.206
C1 C8 #8 H81 1 1 5 0 110.641 0.092 0.037 0.002 0.227
H81 C8 #8 C1 5 1 1 0 110.641 0.092 0.005 0.000 0.070
C1 C8 #8 H82 1 1 5 0 109.944 -0.605 0.037 -0.013 0.227
H82 C8 #8 C1 5 1 1 0 109.944 -0.605 0.006 -0.001 0.070
C7 C8 #8 H81 1 1 5 0 110.739 0.190 0.023 0.002 0.227
H81 C8 #8 C7 5 1 1 0 110.739 0.190 0.005 0.000 0.070
C7 C8 #8 H82 1 1 5 0 109.070 -1.479 0.023 -0.019 0.227
H82 C8 #8 C7 5 1 1 0 109.070 -1.479 0.006 -0.001 0.070
H81 C8 #8 H82 5 1 5 0 107.073 -1.763 0.005 -0.003 0.115
H82 C8 #8 H81 5 1 5 0 107.073 -1.763 0.006 -0.003 0.115
C1 N9 #9 C5 1 8 1 0 108.527 1.509 0.036 0.043 0.312
C5 N9 #9 C1 1 8 1 0 108.527 1.509 0.048 0.057 0.312
C1 N9 #9 N91 1 8 8 0 110.504 4.796 0.036 0.131 0.300
N91 N9 #9 C1 8 8 1 0 110.504 4.796 0.068 0.247 0.300
C5 N9 #9 N91 1 8 8 0 111.677 5.969 0.048 0.217 0.300
N91 N9 #9 C5 8 8 1 0 111.677 5.969 0.068 0.307 0.300
C3 C10 #10 C7 1 1 1 0 109.394 -0.214 0.039 -0.004 0.206
C7 C10 #10 C3 1 1 1 0 109.394 -0.214 0.028 -0.003 0.206
C3 C10 #10 H101 1 1 5 0 110.678 0.129 0.039 0.003 0.227
H101 C10 #10 C3 5 1 1 0 110.678 0.129 0.005 0.000 0.070
C3 C10 #10 H102 1 1 5 0 109.912 -0.637 0.039 -0.014 0.227
H102 C10 #10 C3 5 1 1 0 109.912 -0.637 0.006 -0.001 0.070
C7 C10 #10 H101 1 1 5 0 110.587 0.038 0.028 0.001 0.227
H101 C10 #10 C7 5 1 1 0 110.587 0.038 0.005 0.000 0.070
C7 C10 #10 H102 1 1 5 0 109.142 -1.407 0.028 -0.023 0.227
H102 C10 #10 C7 5 1 1 0 109.142 -1.407 0.006 -0.001 0.070
H101 C10 #10 H102 5 1 5 0 107.090 -1.746 0.005 -0.003 0.115
H102 C10 #10 H101 5 1 5 0 107.090 -1.746 0.006 -0.003 0.115
C1 C11 #11 H111 1 1 5 0 111.704 1.155 0.033 0.021 0.227
H111 C11 #11 C1 5 1 1 0 111.704 1.155 0.002 0.000 0.070
C1 C11 #11 H112 1 1 5 0 112.235 1.686 0.033 0.031 0.227
H112 C11 #11 C1 5 1 1 0 112.235 1.686 0.002 0.001 0.070
C1 C11 #11 H113 1 1 5 0 110.482 -0.067 0.033 -0.001 0.227
H113 C11 #11 C1 5 1 1 0 110.482 -0.067 0.004 0.000 0.070
H111 C11 #11 H112 5 1 5 0 108.746 -0.090 0.002 0.000 0.115
H112 C11 #11 H111 5 1 5 0 108.746 -0.090 0.002 0.000 0.115
H111 C11 #11 H113 5 1 5 0 108.104 -0.732 0.002 -0.001 0.115
H113 C11 #11 H111 5 1 5 0 108.104 -0.732 0.004 -0.001 0.115
H112 C11 #11 H113 5 1 5 0 105.292 -3.544 0.002 -0.003 0.115
H113 C11 #11 H112 5 1 5 0 105.292 -3.544 0.004 -0.004 0.115
C3 C31 #12 H311 1 1 5 0 111.854 1.305 0.029 0.022 0.227
H311 C31 #12 C3 5 1 1 0 111.854 1.305 0.002 0.001 0.070
C3 C31 #12 H312 1 1 5 0 110.517 -0.032 0.029 -0.001 0.227
H312 C31 #12 C3 5 1 1 0 110.517 -0.032 0.004 0.000 0.070
C3 C31 #12 H313 1 1 5 0 111.727 1.178 0.029 0.020 0.227
H313 C31 #12 C3 5 1 1 0 111.727 1.178 0.003 0.001 0.070
H311 C31 #12 H312 5 1 5 0 108.106 -0.730 0.002 0.000 0.115
H312 C31 #12 H311 5 1 5 0 108.106 -0.730 0.004 -0.001 0.115
H311 C31 #12 H313 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
H313 C31 #12 H311 5 1 5 0 108.811 -0.025 0.003 0.000 0.115
H312 C31 #12 H313 5 1 5 0 105.568 -3.268 0.004 -0.004 0.115
H313 C31 #12 H312 5 1 5 0 105.568 -3.268 0.003 -0.003 0.115
N4 N41 #13 H411 8 8 23 0 109.550 0.633 0.049 0.024 0.300
H411 N41 #13 N4 23 8 8 0 109.550 0.633 0.003 0.000 0.100
N4 N41 #13 H412 8 8 23 0 108.349 -0.568 0.049 -0.021 0.300
H412 N41 #13 N4 23 8 8 0 108.349 -0.568 0.008 -0.001 0.100
H411 N41 #13 H412 23 8 23 0 104.346 -1.652 0.003 -0.002 0.190
H412 N41 #13 H411 23 8 23 0 104.346 -1.652 0.008 -0.007 0.190
C5 C51 #14 H511 1 1 5 0 110.936 0.387 0.040 0.009 0.227
H511 C51 #14 C5 5 1 1 0 110.936 0.387 0.004 0.000 0.070
C5 C51 #14 H512 1 1 5 0 113.168 2.619 0.040 0.059 0.227
H512 C51 #14 C5 5 1 1 0 113.168 2.619 0.002 0.001 0.070
C5 C51 #14 H513 1 1 5 0 110.889 0.340 0.040 0.008 0.227
H513 C51 #14 C5 5 1 1 0 110.889 0.340 0.004 0.000 0.070
H511 C51 #14 H512 5 1 5 0 107.204 -1.632 0.004 -0.002 0.115
H512 C51 #14 H511 5 1 5 0 107.204 -1.632 0.002 -0.001 0.115
H511 C51 #14 H513 5 1 5 0 107.348 -1.488 0.004 -0.002 0.115
H513 C51 #14 H511 5 1 5 0 107.348 -1.488 0.004 -0.002 0.115
H512 C51 #14 H513 5 1 5 0 107.015 -1.821 0.002 -0.001 0.115
H513 C51 #14 H512 5 1 5 0 107.015 -1.821 0.004 -0.002 0.115
C7 C71 #15 H711 1 1 5 0 111.104 0.555 0.020 0.006 0.227
H711 C71 #15 C7 5 1 1 0 111.104 0.555 0.002 0.000 0.070
C7 C71 #15 H712 1 1 5 0 111.147 0.598 0.020 0.007 0.227
H712 C71 #15 C7 5 1 1 0 111.147 0.598 0.003 0.000 0.070
C7 C71 #15 H713 1 1 5 0 111.170 0.621 0.020 0.007 0.227
H713 C71 #15 C7 5 1 1 0 111.170 0.621 0.003 0.000 0.070
H711 C71 #15 H712 5 1 5 0 107.765 -1.071 0.002 -0.001 0.115
H712 C71 #15 H711 5 1 5 0 107.765 -1.071 0.003 -0.001 0.115
H711 C71 #15 H713 5 1 5 0 107.753 -1.083 0.002 -0.001 0.115
H713 C71 #15 H711 5 1 5 0 107.753 -1.083 0.003 -0.001 0.115
H712 C71 #15 H713 5 1 5 0 107.737 -1.099 0.003 -0.001 0.115
H713 C71 #15 H712 5 1 5 0 107.737 -1.099 0.003 -0.001 0.115
N9 N91 #16 H911 8 8 23 0 109.146 0.229 0.068 0.012 0.300
H911 N91 #16 N9 23 8 8 0 109.146 0.229 0.004 0.000 0.100
N9 N91 #16 H912 8 8 23 0 108.520 -0.397 0.068 -0.020 0.300
H912 N91 #16 N9 23 8 8 0 108.520 -0.397 0.011 -0.001 0.100
H911 N91 #16 H912 23 8 23 0 104.920 -1.078 0.004 -0.002 0.190
H912 N91 #16 H911 23 8 23 0 104.920 -1.078 0.011 -0.006 0.190
TOTAL STRETCH-BEND STRAIN ENERGY = 2.4395
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N4 C5 N41 #13 1 8 1 8 -49.254 0.000 0.000
C3 N4 N41 C5 #5 1 8 8 1 50.507 0.000 0.000
C5 N4 N41 C3 #3 1 8 8 1 -50.859 0.000 0.000
C1 N9 C5 N91 #16 1 8 1 8 51.962 0.000 0.000
C1 N9 N91 C5 #5 1 8 8 1 -52.873 0.000 0.000
C5 N9 N91 C1 #1 1 8 8 1 53.476 0.000 0.000
N4 N41 H411 H412 #18 8 8 23 23 -60.698 0.000 0.000
N4 N41 H412 H411 #17 8 8 23 23 59.974 0.000 0.000
H411 N41 H412 N4 #4 23 8 23 8 -58.020 0.000 0.000
N9 N91 H911 H912 #20 8 8 23 23 -60.169 0.000 0.000
N9 N91 H912 H911 #19 8 8 23 23 59.800 0.000 0.000
H911 N91 H912 N9 #9 23 8 23 8 -58.006 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #2 C3 #3 N4 1 6 1 8 0 58.086 0.001 0.000 0.000 0.200
C1 O2 #2 C3 #3 C10 1 6 1 1 0 -61.568 0.083 -0.681 0.755 0.755
C1 O2 #2 C3 #3 C31 1 6 1 1 0 -177.988 0.003 -0.681 0.755 0.755
C1 C8 #8 C7 #7 C6 1 1 1 1 0 -58.388 0.573 0.103 0.681 0.332
C1 C8 #8 C7 #7 C10 1 1 1 1 0 57.924 0.569 0.103 0.681 0.332
C1 C8 #8 C7 #7 C71 1 1 1 1 0 179.683 0.000 0.103 0.681 0.332
C1 N9 #9 C5 #5 N4 1 8 1 8 0 -56.127 -0.202 0.000 -0.300 0.500
C1 N9 #9 C5 #5 C6 1 8 1 1 0 61.624 0.285 -0.439 0.786 0.272
C1 N9 #9 C5 #5 C51 1 8 1 1 0 177.439 0.003 -0.439 0.786 0.272
C1 N9 #9 N91 #16 H911 1 8 8 23 0 -87.707 0.165 0.000 0.000 0.375
C1 N9 #9 N91 #16 H912 1 8 8 23 0 26.105 0.225 0.000 0.000 0.375
O2 C1 #1 C8 #8 C7 6 1 1 1 0 -59.614 0.789 -0.688 1.757 0.477
O2 C1 #1 C8 #8 H81 6 1 1 5 0 178.164 0.002 -0.654 1.072 0.279
O2 C1 #1 C8 #8 H82 6 1 1 5 0 60.101 0.316 -0.654 1.072 0.279
O2 C1 #1 N9 #9 C5 6 1 8 1 0 58.500 -0.217 0.000 -0.300 0.500
O2 C1 #1 N9 #9 N91 6 1 8 8 0 -64.268 -0.237 0.000 -0.300 0.500
O2 C1 #1 C11 #11 H111 6 1 1 5 0 176.334 0.006 -0.654 1.072 0.279
O2 C1 #1 C11 #11 H112 6 1 1 5 0 53.896 0.187 -0.654 1.072 0.279
O2 C1 #1 C11 #11 H113 6 1 1 5 0 -63.289 0.383 -0.654 1.072 0.279
O2 C3 #3 N4 #4 C5 6 1 8 1 0 -53.073 -0.175 0.000 -0.300 0.500
O2 C3 #3 N4 #4 N41 6 1 8 8 0 72.189 -0.223 0.000 -0.300 0.500
O2 C3 #3 C10 #10 C7 6 1 1 1 0 60.122 0.806 -0.688 1.757 0.477
O2 C3 #3 C10 #10 H101 6 1 1 5 0 -177.783 0.002 -0.654 1.072 0.279
O2 C3 #3 C10 #10 H102 6 1 1 5 0 -59.697 0.307 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H311 6 1 1 5 0 -178.299 0.001 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H312 6 1 1 5 0 61.197 0.339 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H313 6 1 1 5 0 -56.036 0.231 -0.654 1.072 0.279
C3 O2 #2 C1 #1 C8 1 6 1 1 0 61.498 0.081 -0.681 0.755 0.755
C3 O2 #2 C1 #1 N9 1 6 1 8 0 -60.382 0.000 0.000 0.000 0.200
C3 O2 #2 C1 #1 C11 1 6 1 1 0 177.513 0.004 -0.681 0.755 0.755
C3 N4 #4 C5 #5 C6 1 8 1 1 0 -65.796 0.351 -0.439 0.786 0.272
C3 N4 #4 C5 #5 N9 1 8 1 8 0 53.091 -0.176 0.000 -0.300 0.500
C3 N4 #4 C5 #5 C51 1 8 1 1 0 178.827 0.001 -0.439 0.786 0.272
C3 N4 #4 N41 #13 H411 1 8 8 23 0 152.514 0.163 0.000 0.000 0.375
C3 N4 #4 N41 #13 H412 1 8 8 23 0 -94.233 0.229 0.000 0.000 0.375
C3 C10 #10 C7 #7 C6 1 1 1 1 0 57.042 0.561 0.103 0.681 0.332
C3 C10 #10 C7 #7 C8 1 1 1 1 0 -58.512 0.574 0.103 0.681 0.332
C3 C10 #10 C7 #7 C71 1 1 1 1 0 179.686 0.000 0.103 0.681 0.332
N4 C3 #3 C10 #10 C7 8 1 1 1 0 -62.496 -1.106 -1.420 -0.092 1.101
N4 C3 #3 C10 #10 H101 8 1 1 5 0 59.599 -1.479 -0.744 -1.235 0.337
N4 C3 #3 C10 #10 H102 8 1 1 5 0 177.686 -0.001 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H311 8 1 1 5 0 -54.208 -1.394 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H312 8 1 1 5 0 -174.713 -0.006 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H313 8 1 1 5 0 68.055 -1.559 -0.744 -1.235 0.337
N4 C5 #5 C6 #6 C7 8 1 1 1 0 60.567 -1.128 -1.420 -0.092 1.101
N4 C5 #5 C6 #6 H61 8 1 1 5 0 -60.945 -1.496 -0.744 -1.235 0.337
N4 C5 #5 C6 #6 H62 8 1 1 5 0 -177.775 -0.001 -0.744 -1.235 0.337
N4 C5 #5 N9 #9 N91 8 1 8 8 0 65.928 -0.238 0.000 -0.300 0.500
N4 C5 #5 C51 #14 H511 8 1 1 5 0 55.763 -1.421 -0.744 -1.235 0.337
N4 C5 #5 C51 #14 H512 8 1 1 5 0 -64.781 -1.536 -0.744 -1.235 0.337
N4 C5 #5 C51 #14 H513 8 1 1 5 0 174.953 -0.005 -0.744 -1.235 0.337
C5 N4 #4 C3 #3 C10 1 8 1 1 0 67.531 0.378 -0.439 0.786 0.272
C5 N4 #4 C3 #3 C31 1 8 1 1 0 -174.074 0.014 -0.439 0.786 0.272
C5 N4 #4 N41 #13 H411 1 8 8 23 0 -84.197 0.131 0.000 0.000 0.375
C5 N4 #4 N41 #13 H412 1 8 8 23 0 29.056 0.197 0.000 0.000 0.375
C5 C6 #6 C7 #7 C8 1 1 1 1 0 58.554 0.575 0.103 0.681 0.332
C5 C6 #6 C7 #7 C10 1 1 1 1 0 -56.822 0.559 0.103 0.681 0.332
C5 C6 #6 C7 #7 C71 1 1 1 1 0 -179.470 0.000 0.103 0.681 0.332
C5 N9 #9 C1 #1 C8 1 8 1 1 0 -63.362 0.312 -0.439 0.786 0.272
C5 N9 #9 C1 #1 C11 1 8 1 1 0 177.900 0.002 -0.439 0.786 0.272
C5 N9 #9 N91 #16 H911 1 8 8 23 0 151.382 0.174 0.000 0.000 0.375
C5 N9 #9 N91 #16 H912 1 8 8 23 0 -94.806 0.234 0.000 0.000 0.375
C6 C5 #5 N4 #4 N41 1 1 8 8 0 169.354 0.028 0.000 -0.300 0.500
C6 C5 #5 N9 #9 N91 1 1 8 8 0 -176.321 0.003 0.000 -0.300 0.500
C6 C5 #5 C51 #14 H511 1 1 1 5 0 -60.164 0.004 0.639 -0.630 0.264
C6 C5 #5 C51 #14 H512 1 1 1 5 0 179.292 0.000 0.639 -0.630 0.264
C6 C5 #5 C51 #14 H513 1 1 1 5 0 59.026 0.021 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H81 1 1 1 5 0 63.776 -0.044 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H82 1 1 1 5 0 -178.639 0.000 0.639 -0.630 0.264
C6 C7 #7 C10 #10 H101 1 1 1 5 0 -65.108 -0.060 0.639 -0.630 0.264
C6 C7 #7 C10 #10 H102 1 1 1 5 0 177.332 0.000 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H711 1 1 1 5 0 60.455 0.000 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H712 1 1 1 5 0 -59.541 0.013 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H713 1 1 1 5 0 -179.548 0.000 0.639 -0.630 0.264
C7 C6 #6 C5 #5 N9 1 1 1 8 0 -60.724 -1.127 -1.420 -0.092 1.101
C7 C6 #6 C5 #5 C51 1 1 1 1 0 -179.812 0.000 0.103 0.681 0.332
C7 C8 #8 C1 #1 N9 1 1 1 8 0 62.367 -1.107 -1.420 -0.092 1.101
C7 C8 #8 C1 #1 C11 1 1 1 1 0 -175.904 0.007 0.103 0.681 0.332
C7 C10 #10 C3 #3 C31 1 1 1 1 0 176.179 0.006 0.103 0.681 0.332
C8 C1 #1 N9 #9 N91 1 1 8 8 0 173.870 0.009 0.000 -0.300 0.500
C8 C1 #1 C11 #11 H111 1 1 1 5 0 -65.511 -0.064 0.639 -0.630 0.264
C8 C1 #1 C11 #11 H112 1 1 1 5 0 172.051 0.002 0.639 -0.630 0.264
C8 C1 #1 C11 #11 H113 1 1 1 5 0 54.866 0.087 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H61 1 1 1 5 0 -179.732 0.000 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H62 1 1 1 5 0 -63.256 -0.037 0.639 -0.630 0.264
C8 C7 #7 C10 #10 H101 1 1 1 5 0 179.338 0.000 0.639 -0.630 0.264
C8 C7 #7 C10 #10 H102 1 1 1 5 0 61.778 -0.018 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H711 1 1 1 5 0 -179.898 0.000 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H712 1 1 1 5 0 60.105 0.005 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H713 1 1 1 5 0 -59.901 0.008 0.639 -0.630 0.264
N9 C1 #1 C8 #8 H81 8 1 1 5 0 -59.856 -1.482 -0.744 -1.235 0.337
N9 C1 #1 C8 #8 H82 8 1 1 5 0 -177.919 -0.001 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H111 8 1 1 5 0 55.164 -1.411 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H112 8 1 1 5 0 -67.274 -1.554 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H113 8 1 1 5 0 175.542 -0.004 -0.744 -1.235 0.337
N9 C5 #5 N4 #4 N41 8 1 8 8 0 -71.759 -0.225 0.000 -0.300 0.500
N9 C5 #5 C6 #6 H61 8 1 1 5 0 177.764 -0.001 -0.744 -1.235 0.337
N9 C5 #5 C6 #6 H62 8 1 1 5 0 60.934 -1.496 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H511 8 1 1 5 0 -177.723 -0.001 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H512 8 1 1 5 0 61.734 -1.506 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H513 8 1 1 5 0 -58.532 -1.464 -0.744 -1.235 0.337
C10 C3 #3 N4 #4 N41 1 1 8 8 0 -167.207 0.039 0.000 -0.300 0.500
C10 C3 #3 C31 #12 H311 1 1 1 5 0 64.192 -0.049 0.639 -0.630 0.264
C10 C3 #3 C31 #12 H312 1 1 1 5 0 -56.312 0.063 0.639 -0.630 0.264
C10 C3 #3 C31 #12 H313 1 1 1 5 0 -173.544 0.002 0.639 -0.630 0.264
C10 C7 #7 C6 #6 H61 1 1 1 5 0 64.892 -0.057 0.639 -0.630 0.264
C10 C7 #7 C6 #6 H62 1 1 1 5 0 -178.632 0.000 0.639 -0.630 0.264
C10 C7 #7 C8 #8 H81 1 1 1 5 0 -179.912 0.000 0.639 -0.630 0.264
C10 C7 #7 C8 #8 H82 1 1 1 5 0 -62.327 -0.025 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H711 1 1 1 5 0 -60.593 -0.002 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H712 1 1 1 5 0 179.411 0.000 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H713 1 1 1 5 0 59.404 0.015 0.639 -0.630 0.264
C11 C1 #1 C8 #8 H81 1 1 1 5 0 61.874 -0.019 0.639 -0.630 0.264
C11 C1 #1 C8 #8 H82 1 1 1 5 0 -56.189 0.065 0.639 -0.630 0.264
C11 C1 #1 N9 #9 N91 1 1 8 8 0 55.133 -0.194 0.000 -0.300 0.500
C31 C3 #3 N4 #4 N41 1 1 8 8 0 -48.812 -0.128 0.000 -0.300 0.500
C31 C3 #3 C10 #10 H101 1 1 1 5 0 -61.726 -0.017 0.639 -0.630 0.264
C31 C3 #3 C10 #10 H102 1 1 1 5 0 56.360 0.062 0.639 -0.630 0.264
N41 N4 #4 C5 #5 C51 8 8 1 1 0 53.977 -0.184 0.000 -0.300 0.500
C51 C5 #5 C6 #6 H61 1 1 1 5 0 58.676 0.026 0.639 -0.630 0.264
C51 C5 #5 C6 #6 H62 1 1 1 5 0 -58.154 0.034 0.639 -0.630 0.264
C51 C5 #5 N9 #9 N91 1 1 8 8 0 -60.506 -0.227 0.000 -0.300 0.500
C71 C7 #7 C6 #6 H61 1 1 1 5 0 -57.756 0.040 0.639 -0.630 0.264
C71 C7 #7 C6 #6 H62 1 1 1 5 0 58.720 0.026 0.639 -0.630 0.264
C71 C7 #7 C8 #8 H81 1 1 1 5 0 -58.154 0.034 0.639 -0.630 0.264
C71 C7 #7 C8 #8 H82 1 1 1 5 0 59.431 0.015 0.639 -0.630 0.264
C71 C7 #7 C10 #10 H101 1 1 1 5 0 57.536 0.044 0.639 -0.630 0.264
C71 C7 #7 C10 #10 H102 1 1 1 5 0 -60.023 0.006 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = -14.6233
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
53.854 44.742 100.394 -55.652 18.201 -9.089
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 C1 #1 2.861 1.860 3.048 -1.188 -25.414 3.984 0.070
C5 #5 O2 #2 2.809 1.158 2.072 -0.915 -26.347 3.771 0.068
C6 #6 C1 #1 2.878 1.461 2.490 -1.029 0.000 3.938 0.068
C6 #6 O2 #2 3.434 -0.031 0.219 -0.250 0.000 3.771 0.068
C6 #6 C3 #3 2.894 1.366 2.360 -0.994 0.000 3.938 0.068
C7 #7 O2 #2 2.899 0.753 1.500 -0.747 0.000 3.771 0.068
C7 #7 N4 #4 2.916 1.484 2.536 -1.052 0.000 3.984 0.070
C8 #8 C3 #3 2.879 1.458 2.486 -1.028 0.000 3.938 0.068
C8 #8 N4 #4 3.491 0.028 0.358 -0.330 0.000 3.984 0.070
C8 #8 C5 #5 2.917 1.240 2.185 -0.946 0.000 3.938 0.068
N9 #9 C3 #3 2.840 2.023 3.268 -1.245 -25.599 3.984 0.070
N9 #9 C7 #7 2.957 1.246 2.208 -0.962 0.000 3.984 0.070
C10 #10 C1 #1 2.868 1.527 2.581 -1.054 0.000 3.938 0.068
C10 #10 C5 #5 2.924 1.200 2.131 -0.931 0.000 3.938 0.068
C10 #10 N9 #9 3.502 0.022 0.345 -0.324 0.000 3.984 0.070
C11 #11 C3 #3 3.709 -0.056 0.144 -0.200 0.000 3.938 0.068
C11 #11 N4 #4 4.285 -0.059 0.027 -0.087 0.000 3.984 0.070
C11 #11 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068
C11 #11 C6 #6 4.302 -0.054 0.021 -0.076 0.000 3.938 0.068
C11 #11 C7 #7 3.841 -0.066 0.093 -0.160 0.000 3.938 0.068
C11 #11 C10 #10 4.231 -0.058 0.027 -0.085 0.000 3.938 0.068
C31 #12 C1 #1 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C31 #12 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068
C31 #12 C6 #6 4.325 -0.053 0.020 -0.073 0.000 3.938 0.068
C31 #12 C7 #7 3.854 -0.067 0.089 -0.156 0.000 3.938 0.068
C31 #12 C8 #8 4.244 -0.057 0.026 -0.083 0.000 3.938 0.068
C31 #12 N9 #9 4.242 -0.062 0.031 -0.092 0.000 3.984 0.070
N41 #13 C1 #1 3.643 -0.036 0.214 -0.250 -35.608 3.984 0.070
N41 #13 O2 #2 3.033 0.479 1.101 -0.622 32.573 3.827 0.069
N41 #13 C6 #6 3.786 -0.062 0.133 -0.195 0.000 3.984 0.070
N41 #13 C7 #7 4.336 -0.057 0.023 -0.080 0.000 3.984 0.070
N41 #13 N9 #9 3.083 0.852 1.668 -0.816 30.904 4.028 0.072
N41 #13 C10 #10 3.770 -0.060 0.140 -0.200 0.000 3.984 0.070
N41 #13 C31 #12 2.859 1.873 3.067 -1.193 0.000 3.984 0.070
C51 #14 C1 #1 3.811 -0.065 0.103 -0.168 0.000 3.938 0.068
C51 #14 O2 #2 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068
C51 #14 C3 #3 3.824 -0.066 0.098 -0.164 0.000 3.938 0.068
C51 #14 C7 #7 3.863 -0.067 0.087 -0.154 0.000 3.938 0.068
C51 #14 C8 #8 4.307 -0.054 0.021 -0.075 0.000 3.938 0.068
C51 #14 C10 #10 4.327 -0.053 0.020 -0.073 0.000 3.938 0.068
C51 #14 N41 #13 2.934 1.375 2.387 -1.012 0.000 3.984 0.070
C71 #15 C1 #1 3.879 -0.067 0.082 -0.150 0.000 3.938 0.068
C71 #15 O2 #2 4.309 -0.045 0.012 -0.057 0.000 3.771 0.068
C71 #15 C3 #3 3.885 -0.068 0.081 -0.148 0.000 3.938 0.068
C71 #15 N4 #4 4.307 -0.058 0.025 -0.084 0.000 3.984 0.070
C71 #15 C5 #5 3.908 -0.068 0.075 -0.142 0.000 3.938 0.068
C71 #15 N9 #9 4.360 -0.056 0.022 -0.077 0.000 3.984 0.070
N91 #16 O2 #2 2.899 0.939 1.771 -0.831 34.055 3.827 0.069
N91 #16 C3 #3 3.507 0.018 0.339 -0.320 -36.966 3.984 0.070
N91 #16 N4 #4 3.020 1.131 2.064 -0.933 31.544 4.028 0.072
N91 #16 C6 #6 3.828 -0.065 0.116 -0.181 0.000 3.984 0.070
N91 #16 C7 #7 4.353 -0.056 0.022 -0.078 0.000 3.984 0.070
N91 #16 C8 #8 3.811 -0.064 0.123 -0.187 0.000 3.984 0.070
N91 #16 C10 #10 4.594 -0.044 0.011 -0.055 0.000 3.984 0.070
N91 #16 C11 #11 2.894 1.623 2.726 -1.103 0.000 3.984 0.070
N91 #16 C31 #12 4.582 -0.045 0.011 -0.056 0.000 3.984 0.070
N91 #16 N41 #13 2.866 2.135 3.437 -1.303 59.039 4.028 0.072
N91 #16 C51 #14 2.966 1.195 2.137 -0.942 0.000 3.984 0.070
H411 #17 C3 #3 3.282 -0.033 0.032 -0.065 14.800 3.276 0.033
H411 #17 C5 #5 2.874 0.012 0.167 -0.155 16.556 3.276 0.033
H411 #17 C51 #14 2.831 0.029 0.200 -0.171 0.000 3.276 0.033
H412 #18 C1 #1 3.401 -0.031 0.020 -0.052 19.051 3.276 0.033
H412 #18 C3 #3 2.924 -0.003 0.136 -0.139 16.579 3.276 0.033
H412 #18 C5 #5 2.472 0.475 0.884 -0.409 19.197 3.276 0.033
H412 #18 N9 #9 2.643 -0.017 0.018 -0.035 -23.974 2.657 0.017
H412 #18 C31 #12 3.539 -0.028 0.012 -0.040 0.000 3.276 0.033
H412 #18 C51 #14 2.810 0.038 0.217 -0.179 0.000 3.276 0.033
H412 #18 N91 #16 2.011 0.233 0.437 -0.205 -41.769 2.657 0.017
H911 #19 C1 #1 2.875 0.012 0.166 -0.155 16.859 3.276 0.033
H911 #19 C5 #5 3.301 -0.033 0.030 -0.063 14.450 3.276 0.033
H911 #19 C11 #11 2.820 0.033 0.209 -0.175 0.000 3.276 0.033
H912 #20 C1 #1 2.431 0.591 1.046 -0.456 19.876 3.276 0.033
H912 #20 O2 #2 2.424 -0.019 0.024 -0.043 -27.057 2.469 0.019
H912 #20 C3 #3 3.206 -0.033 0.043 -0.076 20.192 3.276 0.033
H912 #20 C5 #5 2.956 -0.010 0.119 -0.129 16.109 3.276 0.033
H912 #20 C11 #11 2.739 0.081 0.292 -0.212 0.000 3.276 0.033
H912 #20 N41 #13 2.690 -0.017 0.014 -0.031 -31.419 2.657 0.017
H912 #20 H412 #18 1.896 0.509 0.853 -0.344 22.113 2.614 0.022
H61 #21 C1 #1 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028
H61 #21 C3 #3 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #21 N4 #4 2.697 0.554 0.958 -0.405 0.000 3.667 0.028
H61 #21 C8 #8 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H61 #21 N9 #9 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028
H61 #21 C10 #10 2.766 0.313 0.623 -0.310 0.000 3.599 0.028
H61 #21 C51 #14 2.690 0.457 0.827 -0.370 0.000 3.599 0.028
H61 #21 C71 #15 2.753 0.334 0.652 -0.318 0.000 3.599 0.028
H62 #22 C1 #1 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H62 #22 C3 #3 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028
H62 #22 N4 #4 3.416 -0.020 0.068 -0.088 0.000 3.667 0.028
H62 #22 C8 #8 2.728 0.380 0.718 -0.338 0.000 3.599 0.028
H62 #22 N9 #9 2.736 0.462 0.831 -0.369 0.000 3.667 0.028
H62 #22 C10 #10 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028
H62 #22 C51 #14 2.686 0.466 0.840 -0.373 0.000 3.599 0.028
H62 #22 C71 #15 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H81 #23 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035
H81 #23 C3 #3 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H81 #23 C5 #5 3.332 -0.019 0.074 -0.093 0.000 3.599 0.028
H81 #23 C6 #6 2.744 0.351 0.676 -0.326 0.000 3.599 0.028
H81 #23 N9 #9 2.746 0.440 0.801 -0.361 0.000 3.667 0.028
H81 #23 C10 #10 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H81 #23 C11 #11 2.732 0.372 0.708 -0.335 0.000 3.599 0.028
H81 #23 C71 #15 2.768 0.309 0.617 -0.308 0.000 3.599 0.028
H81 #23 H62 #22 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H82 #24 O2 #2 2.704 0.156 0.427 -0.271 0.000 3.325 0.035
H82 #24 C3 #3 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H82 #24 C6 #6 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H82 #24 N9 #9 3.437 -0.022 0.063 -0.085 0.000 3.667 0.028
H82 #24 C10 #10 2.701 0.432 0.792 -0.360 0.000 3.599 0.028
H82 #24 C11 #11 2.673 0.495 0.879 -0.385 0.000 3.599 0.028
H82 #24 C71 #15 2.753 0.335 0.653 -0.319 0.000 3.599 0.028
H101 #25 C1 #1 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028
H101 #25 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035
H101 #25 N4 #4 2.698 0.551 0.955 -0.404 0.000 3.667 0.028
H101 #25 C5 #5 3.349 -0.020 0.070 -0.090 0.000 3.599 0.028
H101 #25 C6 #6 2.779 0.292 0.591 -0.300 0.000 3.599 0.028
H101 #25 C8 #8 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028
H101 #25 C31 #12 2.747 0.345 0.668 -0.323 0.000 3.599 0.028
H101 #25 C71 #15 2.765 0.315 0.625 -0.310 0.000 3.599 0.028
H101 #25 H61 #21 2.599 0.010 0.112 -0.103 0.000 2.970 0.022
H102 #26 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H102 #26 O2 #2 2.692 0.170 0.448 -0.278 0.000 3.325 0.035
H102 #26 N4 #4 3.408 -0.020 0.070 -0.089 0.000 3.667 0.028
H102 #26 C6 #6 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H102 #26 C8 #8 2.699 0.437 0.799 -0.362 0.000 3.599 0.028
H102 #26 C31 #12 2.691 0.455 0.824 -0.369 0.000 3.599 0.028
H102 #26 C71 #15 2.762 0.319 0.630 -0.312 0.000 3.599 0.028
H102 #26 H82 #24 2.467 0.061 0.206 -0.144 0.000 2.970 0.022
H111 #27 O2 #2 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035
H111 #27 C8 #8 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H111 #27 N9 #9 2.753 0.425 0.780 -0.354 0.000 3.667 0.028
H111 #27 N91 #16 3.198 0.015 0.150 -0.135 0.000 3.667 0.028
H111 #27 H911 #19 2.848 -0.021 0.016 -0.037 0.000 2.792 0.021
H111 #27 H81 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H111 #27 H82 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H112 #28 O2 #2 2.633 0.249 0.569 -0.321 0.000 3.325 0.035
H112 #28 C8 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H112 #28 N9 #9 2.854 0.257 0.539 -0.282 0.000 3.667 0.028
H112 #28 N91 #16 2.651 0.683 1.135 -0.452 0.000 3.667 0.028
H112 #28 H911 #19 2.462 0.005 0.101 -0.096 0.000 2.792 0.021
H112 #28 H912 #20 2.247 0.113 0.286 -0.173 0.000 2.792 0.021
H113 #29 O2 #2 2.681 0.183 0.468 -0.286 0.000 3.325 0.035
H113 #29 C8 #8 2.669 0.505 0.894 -0.389 0.000 3.599 0.028
H113 #29 N9 #9 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028
H113 #29 N91 #16 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028
H113 #29 H81 #23 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022
H113 #29 H82 #24 2.393 0.113 0.288 -0.175 0.000 2.970 0.022
H311 #30 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H311 #30 N4 #4 2.753 0.426 0.781 -0.355 0.000 3.667 0.028
H311 #30 C10 #10 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H311 #30 N41 #13 3.103 0.049 0.214 -0.164 0.000 3.667 0.028
H311 #30 H101 #25 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H311 #30 H102 #26 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H312 #31 O2 #2 2.662 0.207 0.506 -0.299 0.000 3.325 0.035
H312 #31 N4 #4 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028
H312 #31 C10 #10 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H312 #31 N41 #13 3.905 -0.024 0.012 -0.037 0.000 3.667 0.028
H312 #31 H101 #25 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022
H312 #31 H102 #26 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H313 #32 O2 #2 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H313 #32 N4 #4 2.857 0.253 0.533 -0.280 0.000 3.667 0.028
H313 #32 C10 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H313 #32 N41 #13 2.635 0.731 1.200 -0.469 0.000 3.667 0.028
H711 #33 C6 #6 2.792 0.273 0.564 -0.291 0.000 3.599 0.028
H711 #33 C8 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H711 #33 C10 #10 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H711 #33 H61 #21 2.564 0.019 0.132 -0.112 0.000 2.970 0.022
H711 #33 H62 #22 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H711 #33 H101 #25 2.578 0.015 0.123 -0.108 0.000 2.970 0.022
H711 #33 H102 #26 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H712 #34 C6 #6 2.785 0.283 0.578 -0.296 0.000 3.599 0.028
H712 #34 C8 #8 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H712 #34 C10 #10 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H712 #34 H61 #21 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H712 #34 H62 #22 2.567 0.018 0.130 -0.111 0.000 2.970 0.022
H712 #34 H81 #23 2.580 0.015 0.123 -0.108 0.000 2.970 0.022
H712 #34 H82 #24 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H713 #35 C6 #6 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H713 #35 C8 #8 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H713 #35 C10 #10 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H713 #35 H81 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H713 #35 H82 #24 2.561 0.020 0.133 -0.113 0.000 2.970 0.022
H713 #35 H101 #25 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022
H713 #35 H102 #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H511 #36 N4 #4 2.765 0.402 0.748 -0.345 0.000 3.667 0.028
H511 #36 C6 #6 2.712 0.412 0.763 -0.351 0.000 3.599 0.028
H511 #36 N9 #9 3.464 -0.024 0.057 -0.080 0.000 3.667 0.028
H511 #36 N41 #13 3.219 0.009 0.139 -0.129 0.000 3.667 0.028
H511 #36 H411 #17 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021
H511 #36 H61 #21 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H511 #36 H62 #22 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022
H512 #37 N4 #4 2.866 0.241 0.515 -0.274 0.000 3.667 0.028
H512 #37 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H512 #37 N9 #9 2.821 0.305 0.609 -0.304 0.000 3.667 0.028
H512 #37 N41 #13 2.698 0.552 0.956 -0.404 0.000 3.667 0.028
H512 #37 N91 #16 2.688 0.579 0.993 -0.414 0.000 3.667 0.028
H512 #37 H411 #17 2.464 0.004 0.100 -0.095 0.000 2.792 0.021
H512 #37 H412 #18 2.338 0.049 0.183 -0.134 0.000 2.792 0.021
H513 #38 N4 #4 3.474 -0.024 0.055 -0.079 0.000 3.667 0.028
H513 #38 C6 #6 2.701 0.433 0.793 -0.360 0.000 3.599 0.028
H513 #38 N9 #9 2.763 0.407 0.754 -0.347 0.000 3.667 0.028
H513 #38 N91 #16 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028
H513 #38 H61 #21 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022
H513 #38 H62 #22 2.443 0.076 0.230 -0.154 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUYPES
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O4 #1 6 O5 #2 7 N1 #3 55 N2 #4 55
C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1
C6 #9 57 C7 #10 2 C8 #11 2 C9 #12 3
C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37
C14 #17 37 C15 #18 37 C16 #19 37 C17 #20 37
C18 #21 37 C19 #22 37 C20 #23 37 C21 #24 37
H22 #25 5 H23 #26 5 H24 #27 5 H31 #28 5
H32 #29 5 H33 #30 5 H41 #31 5 H42 #32 5
H43 #33 5 H51 #34 5 H52 #35 5 H53 #36 5
H8 #37 5 H11 #38 5 H12 #39 5 H13 #40 5
H14 #41 5 H15 #42 5 H17 #43 5 H18 #44 5
H19 #45 5 H20 #46 5 H21 #47 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O4 #1 OC=C O5 #2 O=CR N1 #3 NCN+ N2 #4 NCN+
C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR
C6 #9 CNN+ C7 #10 C=C C8 #11 C=C C9 #12 C=OR
C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB
C14 #17 CB C15 #18 CB C16 #19 CB C17 #20 CB
C18 #21 CB C19 #22 CB C20 #23 CB C21 #24 CB
H22 #25 HC H23 #26 HC H24 #27 HC H31 #28 HC
H32 #29 HC H33 #30 HC H41 #31 HC H42 #32 HC
H43 #33 HC H51 #34 HC H52 #35 HC H53 #36 HC
H8 #37 HC H11 #38 HC H12 #39 HC H13 #40 HC
H14 #41 HC H15 #42 HC H17 #43 HC H18 #44 HC
H19 #45 HC H20 #46 HC H21 #47 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O4 #1 -0.215 O5 #2 -0.570 N1 #3 -0.833 N2 #4 -0.833
C2 #5 0.489 C3 #6 0.489 C4 #7 0.489 C5 #8 0.489
C6 #9 0.847 C7 #10 0.048 C8 #11 -0.136 C9 #12 0.469
C10 #13 0.028 C11 #14 -0.150 C12 #15 -0.150 C13 #16 -0.150
C14 #17 -0.150 C15 #18 -0.150 C16 #19 0.086 C17 #20 -0.150
C18 #21 -0.150 C19 #22 -0.150 C20 #23 -0.150 C21 #24 -0.150
H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000
H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000
H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000
H8 #37 0.150 H11 #38 0.150 H12 #39 0.150 H13 #40 0.150
H14 #41 0.150 H15 #42 0.150 H17 #43 0.150 H18 #44 0.150
H19 #45 0.150 H20 #46 0.150 H21 #47 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O4 #1 0.000 O5 #2 0.000 N1 #3 0.500 N2 #4 0.500
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
C14 #17 0.000 C15 #18 0.000 C16 #19 0.000 C17 #20 0.000
C18 #21 0.000 C19 #22 0.000 C20 #23 0.000 C21 #24 0.000
H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000
H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000
H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000
H8 #37 0.000 H11 #38 0.000 H12 #39 0.000 H13 #40 0.000
H14 #41 0.000 H15 #42 0.000 H17 #43 0.000 H18 #44 0.000
H19 #45 0.000 H20 #46 0.000 H21 #47 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.51992
Bond Stretching 5.16722
Angle Bending 10.35173
Out-of-Plane Bending 0.18860
Stretch-Bend 0.78765
Bond Torsion
Rotatable Bonds 19.03468
Ring Bonds 0.07142
Total Torsion 19.10610
Nonbonded
vdW Repulsion 112.40972
vdW Attraction -59.10518
Net vdW 53.30453
Electrostatic -58.38591
RMS gradient = 1.22E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O4 #1 C6 #9 6 57 0 1.346 1.330 0.016 0.120 7.128
O4 #1 C7 #10 6 2 0 1.395 1.373 0.022 0.178 5.520
O5 #2 C9 #12 7 3 0 1.225 1.222 0.003 0.007 12.950
N1 #3 C2 #5 55 1 0 1.488 1.454 0.034 0.364 4.646
N1 #3 C3 #6 55 1 0 1.467 1.454 0.013 0.059 4.646
N1 #3 C6 #9 55 57 0 1.344 1.319 0.025 0.316 7.227
N2 #4 C4 #7 55 1 0 1.468 1.454 0.014 0.064 4.646
N2 #4 C5 #8 55 1 0 1.489 1.454 0.035 0.381 4.646
N2 #4 C6 #9 55 57 0 1.344 1.319 0.025 0.311 7.227
C2 #5 H22 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #5 H24 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H31 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #6 H32 #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H33 #30 1 5 0 1.092 1.093 -0.001 0.001 4.766
C4 #7 H41 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #7 H42 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #7 H43 #33 1 5 0 1.091 1.093 -0.002 0.001 4.766
C5 #8 H51 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #8 H52 #35 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 H53 #36 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #10 C8 #11 2 2 0 1.347 1.333 0.014 0.133 9.505
C7 #10 C10 #13 2 37 1 1.475 1.449 0.026 0.224 5.007
C8 #11 C9 #12 2 3 1 1.487 1.468 0.019 0.113 4.565
C8 #11 H8 #37 2 5 0 1.083 1.083 0.000 0.000 5.170
C9 #12 C16 #19 3 37 1 1.488 1.457 0.031 0.298 4.488
C10 #13 C11 #14 37 37 0 1.403 1.374 0.029 0.319 5.573
C10 #13 C15 #18 37 37 0 1.401 1.374 0.027 0.276 5.573
C11 #14 C12 #15 37 37 0 1.397 1.374 0.023 0.194 5.573
C11 #14 H11 #38 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #15 C13 #16 37 37 0 1.393 1.374 0.019 0.140 5.573
C12 #15 H12 #39 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #16 C14 #17 37 37 0 1.393 1.374 0.019 0.143 5.573
C13 #16 H13 #40 37 5 0 1.088 1.084 0.004 0.005 5.306
C14 #17 C15 #18 37 37 0 1.397 1.374 0.023 0.198 5.573
C14 #17 H14 #41 37 5 0 1.087 1.084 0.003 0.005 5.306
C15 #18 H15 #42 37 5 0 1.086 1.084 0.002 0.001 5.306
C16 #19 C17 #20 37 37 0 1.401 1.374 0.027 0.281 5.573
C16 #19 C21 #24 37 37 0 1.402 1.374 0.028 0.296 5.573
C17 #20 C18 #21 37 37 0 1.396 1.374 0.022 0.181 5.573
C17 #20 H17 #43 37 5 0 1.089 1.084 0.005 0.010 5.306
C18 #21 C19 #22 37 37 0 1.393 1.374 0.019 0.145 5.573
C18 #21 H18 #44 37 5 0 1.088 1.084 0.004 0.006 5.306
C19 #22 C20 #23 37 37 0 1.394 1.374 0.020 0.159 5.573
C19 #22 H19 #45 37 5 0 1.088 1.084 0.004 0.006 5.306
C20 #23 C21 #24 37 37 0 1.398 1.374 0.024 0.213 5.573
C20 #23 H20 #46 37 5 0 1.088 1.084 0.004 0.005 5.306
C21 #24 H21 #47 37 5 0 1.085 1.084 0.001 0.000 5.306
TOTAL BOND STRAIN ENERGY = 5.1672
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O4 #1 C7 57 6 2 0 121.854 114.785 7.069 1.396 1.341
C2 N1 #3 C3 1 55 1 0 115.787 119.946 -4.159 0.371 0.951
C2 N1 #3 C6 1 55 57 0 118.250 120.606 -2.356 0.093 0.751
C3 N1 #3 C6 1 55 57 0 125.826 120.606 5.220 0.432 0.751
C4 N2 #4 C5 1 55 1 0 114.697 119.946 -5.249 0.596 0.951
C4 N2 #4 C6 1 55 57 0 125.975 120.606 5.369 0.457 0.751
C5 N2 #4 C6 1 55 57 0 119.322 120.606 -1.284 0.027 0.751
N1 C2 #5 H22 55 1 5 0 109.279 108.507 0.772 0.011 0.861
N1 C2 #5 H23 55 1 5 0 109.861 108.507 1.354 0.034 0.861
N1 C2 #5 H24 55 1 5 0 110.996 108.507 2.489 0.115 0.861
H22 C2 #5 H23 5 1 5 0 110.673 108.836 1.837 0.038 0.516
H22 C2 #5 H24 5 1 5 0 108.276 108.836 -0.560 0.004 0.516
H23 C2 #5 H24 5 1 5 0 107.738 108.836 -1.098 0.014 0.516
N1 C3 #6 H31 55 1 5 0 109.681 108.507 1.174 0.026 0.861
N1 C3 #6 H32 55 1 5 0 111.104 108.507 2.597 0.125 0.861
N1 C3 #6 H33 55 1 5 0 109.958 108.507 1.451 0.039 0.861
H31 C3 #6 H32 5 1 5 0 107.276 108.836 -1.560 0.028 0.516
H31 C3 #6 H33 5 1 5 0 111.681 108.836 2.845 0.090 0.516
H32 C3 #6 H33 5 1 5 0 107.096 108.836 -1.740 0.035 0.516
N2 C4 #7 H41 55 1 5 0 109.817 108.507 1.310 0.032 0.861
N2 C4 #7 H42 55 1 5 0 110.554 108.507 2.047 0.078 0.861
N2 C4 #7 H43 55 1 5 0 110.018 108.507 1.511 0.043 0.861
H41 C4 #7 H42 5 1 5 0 108.079 108.836 -0.757 0.007 0.516
H41 C4 #7 H43 5 1 5 0 111.757 108.836 2.921 0.095 0.516
H42 C4 #7 H43 5 1 5 0 106.556 108.836 -2.280 0.060 0.516
N2 C5 #8 H51 55 1 5 0 110.039 108.507 1.532 0.044 0.861
N2 C5 #8 H52 55 1 5 0 109.340 108.507 0.833 0.013 0.861
N2 C5 #8 H53 55 1 5 0 110.552 108.507 2.045 0.078 0.861
H51 C5 #8 H52 5 1 5 0 109.032 108.836 0.196 0.000 0.516
H51 C5 #8 H53 5 1 5 0 106.914 108.836 -1.922 0.042 0.516
H52 C5 #8 H53 5 1 5 0 110.925 108.836 2.089 0.049 0.516
O4 C6 #9 N1 6 57 55 0 114.664 119.257 -4.593 0.611 1.279
O4 C6 #9 N2 6 57 55 0 115.975 119.257 -3.282 0.309 1.279
N1 C6 #9 N2 55 57 55 0 129.356 126.476 2.880 0.152 0.855
O4 C7 #10 C8 6 2 2 0 124.429 121.267 3.162 0.239 1.117
O4 C7 #10 C10 6 2 37 1 111.764 114.441 -2.677 0.192 1.198
C8 C7 #10 C10 2 2 37 1 123.781 117.508 6.273 0.493 0.598
C7 C8 #11 C9 2 2 3 1 122.778 111.297 11.481 1.449 0.545
C7 C8 #11 H8 2 2 5 0 122.602 121.004 1.598 0.030 0.535
C9 C8 #11 H8 3 2 5 1 114.442 117.291 -2.849 0.088 0.487
O5 C9 #12 C8 7 3 2 1 120.217 122.623 -2.406 0.121 0.936
O5 C9 #12 C16 7 3 37 1 121.503 119.968 1.535 0.038 0.734
C8 C9 #12 C16 2 3 37 2 118.117 112.935 5.182 0.552 0.973
C7 C10 #13 C11 2 37 37 1 120.558 119.695 0.863 0.012 0.712
C7 C10 #13 C15 2 37 37 1 120.411 119.695 0.716 0.008 0.712
C11 C10 #13 C15 37 37 37 0 118.994 119.977 -0.983 0.014 0.669
C10 C11 #14 C12 37 37 37 0 120.441 119.977 0.464 0.003 0.669
C10 C11 #14 H11 37 37 5 0 121.038 120.571 0.467 0.003 0.563
C12 C11 #14 H11 37 37 5 0 118.520 120.571 -2.051 0.053 0.563
C11 C12 #15 C13 37 37 37 0 120.053 119.977 0.076 0.000 0.669
C11 C12 #15 H12 37 37 5 0 120.151 120.571 -0.420 0.002 0.563
C13 C12 #15 H12 37 37 5 0 119.795 120.571 -0.776 0.007 0.563
C12 C13 #16 C14 37 37 37 0 119.981 119.977 0.004 0.000 0.669
C12 C13 #16 H13 37 37 5 0 120.011 120.571 -0.560 0.004 0.563
C14 C13 #16 H13 37 37 5 0 120.006 120.571 -0.565 0.004 0.563
C13 C14 #17 C15 37 37 37 0 120.094 119.977 0.117 0.000 0.669
C13 C14 #17 H14 37 37 5 0 119.773 120.571 -0.798 0.008 0.563
C15 C14 #17 H14 37 37 5 0 120.131 120.571 -0.440 0.002 0.563
C10 C15 #18 C14 37 37 37 0 120.436 119.977 0.459 0.003 0.669
C10 C15 #18 H15 37 37 5 0 120.908 120.571 0.337 0.001 0.563
C14 C15 #18 H15 37 37 5 0 118.648 120.571 -1.923 0.046 0.563
C9 C16 #19 C17 3 37 37 1 118.052 114.475 3.577 0.218 0.798
C9 C16 #19 C21 3 37 37 1 122.515 114.475 8.040 1.067 0.798
C17 C16 #19 C21 37 37 37 0 119.424 119.977 -0.553 0.004 0.669
C16 C17 #20 C18 37 37 37 0 120.324 119.977 0.347 0.002 0.669
C16 C17 #20 H17 37 37 5 0 120.452 120.571 -0.119 0.000 0.563
C18 C17 #20 H17 37 37 5 0 119.224 120.571 -1.347 0.023 0.563
C17 C18 #21 C19 37 37 37 0 119.990 119.977 0.013 0.000 0.669
C17 C18 #21 H18 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C19 C18 #21 H18 37 37 5 0 120.068 120.571 -0.503 0.003 0.563
C18 C19 #22 C20 37 37 37 0 120.071 119.977 0.094 0.000 0.669
C18 C19 #22 H19 37 37 5 0 119.814 120.571 -0.757 0.007 0.563
C20 C19 #22 H19 37 37 5 0 120.113 120.571 -0.458 0.003 0.563
C19 C20 #23 C21 37 37 37 0 120.158 119.977 0.181 0.000 0.669
C19 C20 #23 H20 37 37 5 0 119.522 120.571 -1.049 0.014 0.563
C21 C20 #23 H20 37 37 5 0 120.318 120.571 -0.253 0.001 0.563
C16 C21 #24 C20 37 37 37 0 120.026 119.977 0.049 0.000 0.669
C16 C21 #24 H21 37 37 5 0 121.790 120.571 1.219 0.018 0.563
C20 C21 #24 H21 37 37 5 0 118.174 120.571 -2.397 0.072 0.563
TOTAL ANGLE STRAIN ENERGY = 10.3517
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O4 #1 C7 57 6 2 0 121.854 7.069 0.016 0.083 0.300
C7 O4 #1 C6 2 6 57 0 121.854 7.069 0.022 0.115 0.300
C2 N1 #3 C3 1 55 1 0 115.787 -4.159 0.034 -0.107 0.300
C3 N1 #3 C2 1 55 1 0 115.787 -4.159 0.013 -0.042 0.300
C2 N1 #3 C6 1 55 57 0 118.250 -2.356 0.034 -0.034 0.166
C6 N1 #3 C2 57 55 1 0 118.250 -2.356 0.025 -0.032 0.211
C3 N1 #3 C6 1 55 57 0 125.826 5.220 0.013 0.029 0.166
C6 N1 #3 C3 57 55 1 0 125.826 5.220 0.025 0.070 0.211
C4 N2 #4 C5 1 55 1 0 114.697 -5.249 0.014 -0.055 0.300
C5 N2 #4 C4 1 55 1 0 114.697 -5.249 0.035 -0.138 0.300
C4 N2 #4 C6 1 55 57 0 125.975 5.369 0.014 0.031 0.166
C6 N2 #4 C4 57 55 1 0 125.975 5.369 0.025 0.071 0.211
C5 N2 #4 C6 1 55 57 0 119.322 -1.284 0.035 -0.019 0.166
C6 N2 #4 C5 57 55 1 0 119.322 -1.284 0.025 -0.017 0.211
N1 C2 #5 H22 55 1 5 0 109.279 0.772 0.034 0.026 0.397
H22 C2 #5 N1 5 1 55 0 109.279 0.772 0.001 0.000 0.030
N1 C2 #5 H23 55 1 5 0 109.861 1.354 0.034 0.046 0.397
H23 C2 #5 N1 5 1 55 0 109.861 1.354 0.001 0.000 0.030
N1 C2 #5 H24 55 1 5 0 110.996 2.489 0.034 0.085 0.397
H24 C2 #5 N1 5 1 55 0 110.996 2.489 0.001 0.000 0.030
H22 C2 #5 H23 5 1 5 0 110.673 1.837 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 110.673 1.837 0.001 0.001 0.115
H22 C2 #5 H24 5 1 5 0 108.276 -0.560 0.001 0.000 0.115
H24 C2 #5 H22 5 1 5 0 108.276 -0.560 0.001 0.000 0.115
H23 C2 #5 H24 5 1 5 0 107.738 -1.098 0.001 0.000 0.115
H24 C2 #5 H23 5 1 5 0 107.738 -1.098 0.001 0.000 0.115
N1 C3 #6 H31 55 1 5 0 109.681 1.174 0.013 0.016 0.397
H31 C3 #6 N1 5 1 55 0 109.681 1.174 -0.001 0.000 0.030
N1 C3 #6 H32 55 1 5 0 111.104 2.597 0.013 0.035 0.397
H32 C3 #6 N1 5 1 55 0 111.104 2.597 0.001 0.000 0.030
N1 C3 #6 H33 55 1 5 0 109.958 1.451 0.013 0.019 0.397
H33 C3 #6 N1 5 1 55 0 109.958 1.451 -0.001 0.000 0.030
H31 C3 #6 H32 5 1 5 0 107.276 -1.560 -0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115
H31 C3 #6 H33 5 1 5 0 111.681 2.845 -0.001 -0.001 0.115
H33 C3 #6 H31 5 1 5 0 111.681 2.845 -0.001 -0.001 0.115
H32 C3 #6 H33 5 1 5 0 107.096 -1.740 0.001 -0.001 0.115
H33 C3 #6 H32 5 1 5 0 107.096 -1.740 -0.001 0.001 0.115
N2 C4 #7 H41 55 1 5 0 109.817 1.310 0.014 0.018 0.397
H41 C4 #7 N2 5 1 55 0 109.817 1.310 -0.001 0.000 0.030
N2 C4 #7 H42 55 1 5 0 110.554 2.047 0.014 0.029 0.397
H42 C4 #7 N2 5 1 55 0 110.554 2.047 0.002 0.000 0.030
N2 C4 #7 H43 55 1 5 0 110.018 1.511 0.014 0.021 0.397
H43 C4 #7 N2 5 1 55 0 110.018 1.511 -0.002 0.000 0.030
H41 C4 #7 H42 5 1 5 0 108.079 -0.757 -0.001 0.000 0.115
H42 C4 #7 H41 5 1 5 0 108.079 -0.757 0.002 0.000 0.115
H41 C4 #7 H43 5 1 5 0 111.757 2.921 -0.001 -0.001 0.115
H43 C4 #7 H41 5 1 5 0 111.757 2.921 -0.002 -0.001 0.115
H42 C4 #7 H43 5 1 5 0 106.556 -2.280 0.002 -0.001 0.115
H43 C4 #7 H42 5 1 5 0 106.556 -2.280 -0.002 0.001 0.115
N2 C5 #8 H51 55 1 5 0 110.039 1.532 0.035 0.053 0.397
H51 C5 #8 N2 5 1 55 0 110.039 1.532 0.002 0.000 0.030
N2 C5 #8 H52 55 1 5 0 109.340 0.833 0.035 0.029 0.397
H52 C5 #8 N2 5 1 55 0 109.340 0.833 0.000 0.000 0.030
N2 C5 #8 H53 55 1 5 0 110.552 2.045 0.035 0.071 0.397
H53 C5 #8 N2 5 1 55 0 110.552 2.045 0.001 0.000 0.030
H51 C5 #8 H52 5 1 5 0 109.032 0.196 0.002 0.000 0.115
H52 C5 #8 H51 5 1 5 0 109.032 0.196 0.000 0.000 0.115
H51 C5 #8 H53 5 1 5 0 106.914 -1.922 0.002 -0.001 0.115
H53 C5 #8 H51 5 1 5 0 106.914 -1.922 0.001 0.000 0.115
H52 C5 #8 H53 5 1 5 0 110.925 2.089 0.000 0.000 0.115
H53 C5 #8 H52 5 1 5 0 110.925 2.089 0.001 0.000 0.115
O4 C6 #9 N1 6 57 55 0 114.664 -4.593 0.016 -0.054 0.300
N1 C6 #9 O4 55 57 6 0 114.664 -4.593 0.025 -0.087 0.300
O4 C6 #9 N2 6 57 55 0 115.975 -3.282 0.016 -0.038 0.300
N2 C6 #9 O4 55 57 6 0 115.975 -3.282 0.025 -0.062 0.300
N1 C6 #9 N2 55 57 55 0 129.356 2.880 0.025 0.023 0.125
N2 C6 #9 N1 55 57 55 0 129.356 2.880 0.025 0.023 0.125
O4 C7 #10 C8 6 2 2 0 124.429 3.162 0.022 0.099 0.576
C8 C7 #10 O4 2 2 6 0 124.429 3.162 0.014 0.013 0.118
O4 C7 #10 C10 6 2 37 2 111.764 -2.677 0.022 -0.044 0.300
C10 C7 #10 O4 37 2 6 2 111.764 -2.677 0.026 -0.052 0.300
C8 C7 #10 C10 2 2 37 2 123.781 6.273 0.014 0.032 0.143
C10 C7 #10 C8 37 2 2 2 123.781 6.273 0.026 0.069 0.172
C7 C8 #11 C9 2 2 3 2 122.778 11.481 0.014 0.063 0.155
C9 C8 #11 C7 3 2 2 2 122.778 11.481 0.019 0.061 0.112
C7 C8 #11 H8 2 2 5 0 122.602 1.598 0.014 0.012 0.207
H8 C8 #11 C7 5 2 2 0 122.602 1.598 0.000 0.000 0.157
C9 C8 #11 H8 3 2 5 1 114.442 -2.849 0.019 -0.036 0.264
H8 C8 #11 C9 5 2 3 1 114.442 -2.849 0.000 0.000 0.156
O5 C9 #12 C8 7 3 2 1 120.217 -2.406 0.003 -0.014 0.794
C8 C9 #12 O5 2 3 7 1 120.217 -2.406 0.019 -0.024 0.214
O5 C9 #12 C16 7 3 37 2 121.503 1.535 0.003 0.008 0.707
C16 C9 #12 O5 37 3 7 2 121.503 1.535 0.031 0.001 0.007
C8 C9 #12 C16 2 3 37 3 118.117 5.182 0.019 0.074 0.300
C16 C9 #12 C8 37 3 2 3 118.117 5.182 0.031 0.122 0.300
C7 C10 #13 C11 2 37 37 1 120.558 0.863 0.026 0.018 0.321
C11 C10 #13 C7 37 37 2 1 120.558 0.863 0.029 0.015 0.235
C7 C10 #13 C15 2 37 37 1 120.411 0.716 0.026 0.015 0.321
C15 C10 #13 C7 37 37 2 1 120.411 0.716 0.027 0.011 0.235
C11 C10 #13 C15 37 37 37 0 118.994 -0.983 0.029 0.029 -0.411
C15 C10 #13 C11 37 37 37 0 118.994 -0.983 0.027 0.027 -0.411
C10 C11 #14 C12 37 37 37 0 120.441 0.464 0.029 -0.014 -0.411
C12 C11 #14 C10 37 37 37 0 120.441 0.464 0.023 -0.011 -0.411
C10 C11 #14 H11 37 37 5 0 121.038 0.467 0.029 0.008 0.250
H11 C11 #14 C10 5 37 37 0 121.038 0.467 0.003 0.001 0.279
C12 C11 #14 H11 37 37 5 0 118.520 -2.051 0.023 -0.029 0.250
H11 C11 #14 C12 5 37 37 0 118.520 -2.051 0.003 -0.004 0.279
C11 C12 #15 C13 37 37 37 0 120.053 0.076 0.023 -0.002 -0.411
C13 C12 #15 C11 37 37 37 0 120.053 0.076 0.019 -0.001 -0.411
C11 C12 #15 H12 37 37 5 0 120.151 -0.420 0.023 -0.006 0.250
H12 C12 #15 C11 5 37 37 0 120.151 -0.420 0.004 -0.001 0.279
C13 C12 #15 H12 37 37 5 0 119.795 -0.776 0.019 -0.009 0.250
H12 C12 #15 C13 5 37 37 0 119.795 -0.776 0.004 -0.002 0.279
C12 C13 #16 C14 37 37 37 0 119.981 0.004 0.019 0.000 -0.411
C14 C13 #16 C12 37 37 37 0 119.981 0.004 0.019 0.000 -0.411
C12 C13 #16 H13 37 37 5 0 120.011 -0.560 0.019 -0.007 0.250
H13 C13 #16 C12 5 37 37 0 120.011 -0.560 0.004 -0.001 0.279
C14 C13 #16 H13 37 37 5 0 120.006 -0.565 0.019 -0.007 0.250
H13 C13 #16 C14 5 37 37 0 120.006 -0.565 0.004 -0.001 0.279
C13 C14 #17 C15 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411
C15 C14 #17 C13 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411
C13 C14 #17 H14 37 37 5 0 119.773 -0.798 0.019 -0.010 0.250
H14 C14 #17 C13 5 37 37 0 119.773 -0.798 0.003 -0.002 0.279
C15 C14 #17 H14 37 37 5 0 120.131 -0.440 0.023 -0.006 0.250
H14 C14 #17 C15 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279
C10 C15 #18 C14 37 37 37 0 120.436 0.459 0.027 -0.013 -0.411
C14 C15 #18 C10 37 37 37 0 120.436 0.459 0.023 -0.011 -0.411
C10 C15 #18 H15 37 37 5 0 120.908 0.337 0.027 0.006 0.250
H15 C15 #18 C10 5 37 37 0 120.908 0.337 0.002 0.000 0.279
C14 C15 #18 H15 37 37 5 0 118.648 -1.923 0.023 -0.027 0.250
H15 C15 #18 C14 5 37 37 0 118.648 -1.923 0.002 -0.002 0.279
C9 C16 #19 C17 3 37 37 1 118.052 3.577 0.031 0.050 0.179
C17 C16 #19 C9 37 37 3 1 118.052 3.577 0.027 0.053 0.217
C9 C16 #19 C21 3 37 37 1 122.515 8.040 0.031 0.113 0.179
C21 C16 #19 C9 37 37 3 1 122.515 8.040 0.028 0.122 0.217
C17 C16 #19 C21 37 37 37 0 119.424 -0.553 0.027 0.016 -0.411
C21 C16 #19 C17 37 37 37 0 119.424 -0.553 0.028 0.016 -0.411
C16 C17 #20 C18 37 37 37 0 120.324 0.347 0.027 -0.010 -0.411
C18 C17 #20 C16 37 37 37 0 120.324 0.347 0.022 -0.008 -0.411
C16 C17 #20 H17 37 37 5 0 120.452 -0.119 0.027 -0.002 0.250
H17 C17 #20 C16 5 37 37 0 120.452 -0.119 0.005 0.000 0.279
C18 C17 #20 H17 37 37 5 0 119.224 -1.347 0.022 -0.018 0.250
H17 C17 #20 C18 5 37 37 0 119.224 -1.347 0.005 -0.005 0.279
C17 C18 #21 C19 37 37 37 0 119.990 0.013 0.022 0.000 -0.411
C19 C18 #21 C17 37 37 37 0 119.990 0.013 0.019 0.000 -0.411
C17 C18 #21 H18 37 37 5 0 119.941 -0.630 0.022 -0.009 0.250
H18 C18 #21 C17 5 37 37 0 119.941 -0.630 0.004 -0.002 0.279
C19 C18 #21 H18 37 37 5 0 120.068 -0.503 0.019 -0.006 0.250
H18 C18 #21 C19 5 37 37 0 120.068 -0.503 0.004 -0.001 0.279
C18 C19 #22 C20 37 37 37 0 120.071 0.094 0.019 -0.002 -0.411
C20 C19 #22 C18 37 37 37 0 120.071 0.094 0.020 -0.002 -0.411
C18 C19 #22 H19 37 37 5 0 119.814 -0.757 0.019 -0.009 0.250
H19 C19 #22 C18 5 37 37 0 119.814 -0.757 0.004 -0.002 0.279
C20 C19 #22 H19 37 37 5 0 120.113 -0.458 0.020 -0.006 0.250
H19 C19 #22 C20 5 37 37 0 120.113 -0.458 0.004 -0.001 0.279
C19 C20 #23 C21 37 37 37 0 120.158 0.181 0.020 -0.004 -0.411
C21 C20 #23 C19 37 37 37 0 120.158 0.181 0.024 -0.004 -0.411
C19 C20 #23 H20 37 37 5 0 119.522 -1.049 0.020 -0.013 0.250
H20 C20 #23 C19 5 37 37 0 119.522 -1.049 0.004 -0.003 0.279
C21 C20 #23 H20 37 37 5 0 120.318 -0.253 0.024 -0.004 0.250
H20 C20 #23 C21 5 37 37 0 120.318 -0.253 0.004 -0.001 0.279
C16 C21 #24 C20 37 37 37 0 120.026 0.049 0.028 -0.001 -0.411
C20 C21 #24 C16 37 37 37 0 120.026 0.049 0.024 -0.001 -0.411
C16 C21 #24 H21 37 37 5 0 121.790 1.219 0.028 0.021 0.250
H21 C21 #24 C16 5 37 37 0 121.790 1.219 0.001 0.001 0.279
C20 C21 #24 H21 37 37 5 0 118.174 -2.397 0.024 -0.036 0.250
H21 C21 #24 C20 5 37 37 0 118.174 -2.397 0.001 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7876
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C3 C6 #9 1 55 1 57 3.514 0.005 0.020
C2 N1 C6 C3 #6 1 55 57 1 -3.592 0.006 0.020
C3 N1 C6 C2 #5 1 55 57 1 3.903 0.007 0.020
C4 N2 C5 C6 #9 1 55 1 57 0.756 0.000 0.020
C4 N2 C6 C5 #8 1 55 57 1 -0.849 0.000 0.020
C5 N2 C6 C4 #7 1 55 57 1 0.788 0.000 0.020
O4 C6 N1 N2 #4 6 57 55 55 0.637 0.001 0.080
O4 C6 N2 N1 #3 6 57 55 55 -0.644 0.001 0.080
N1 C6 N2 O4 #1 55 57 55 6 0.749 0.001 0.080
O4 C7 C8 C10 #13 6 2 2 37 -1.684 0.001 0.020
O4 C7 C10 C8 #11 6 2 37 2 1.495 0.001 0.020
C8 C7 C10 O4 #1 2 2 37 6 -1.671 0.001 0.020
C7 C8 C9 H8 #37 2 2 3 5 -4.305 0.005 0.012
C7 C8 H8 C9 #12 2 2 5 3 4.296 0.005 0.012
C9 C8 H8 C7 #10 3 2 5 2 -3.975 0.004 0.012
O5 C9 C8 C16 #19 7 3 2 37 4.026 0.046 0.130
O5 C9 C16 C8 #11 7 3 37 2 -4.080 0.047 0.130
C8 C9 C16 O5 #2 2 3 37 7 3.944 0.044 0.130
C7 C10 C11 C15 #18 2 37 37 37 -1.928 0.003 0.031
C7 C10 C15 C11 #14 2 37 37 37 1.925 0.003 0.031
C11 C10 C15 C7 #10 37 37 37 2 -1.898 0.002 0.031
C10 C11 C12 H11 #38 37 37 37 5 -0.336 0.000 0.015
C10 C11 H11 C12 #15 37 37 5 37 0.338 0.000 0.015
C12 C11 H11 C10 #13 37 37 5 37 -0.330 0.000 0.015
C11 C12 C13 H12 #39 37 37 37 5 -0.402 0.000 0.015
C11 C12 H12 C13 #16 37 37 5 37 0.403 0.000 0.015
C13 C12 H12 C11 #14 37 37 5 37 -0.401 0.000 0.015
C12 C13 C14 H13 #40 37 37 37 5 -0.467 0.000 0.015
C12 C13 H13 C14 #17 37 37 5 37 0.467 0.000 0.015
C14 C13 H13 C12 #15 37 37 5 37 -0.467 0.000 0.015
C13 C14 C15 H14 #41 37 37 37 5 -0.510 0.000 0.015
C13 C14 H14 C15 #18 37 37 5 37 0.509 0.000 0.015
C15 C14 H14 C13 #16 37 37 5 37 -0.510 0.000 0.015
C10 C15 C14 H15 #42 37 37 37 5 0.907 0.000 0.015
C10 C15 H15 C14 #17 37 37 5 37 -0.911 0.000 0.015
C14 C15 H15 C10 #13 37 37 5 37 0.891 0.000 0.015
C9 C16 C17 C21 #24 3 37 37 37 0.930 0.001 0.027
C9 C16 C21 C17 #20 3 37 37 37 -0.973 0.001 0.027
C17 C16 C21 C9 #12 37 37 37 3 0.942 0.001 0.027
C16 C17 C18 H17 #43 37 37 37 5 -0.123 0.000 0.015
C16 C17 H17 C18 #21 37 37 5 37 0.124 0.000 0.015
C18 C17 H17 C16 #19 37 37 5 37 -0.122 0.000 0.015
C17 C18 C19 H18 #44 37 37 37 5 -0.309 0.000 0.015
C17 C18 H18 C19 #22 37 37 5 37 0.309 0.000 0.015
C19 C18 H18 C17 #20 37 37 5 37 -0.309 0.000 0.015
C18 C19 C20 H19 #45 37 37 37 5 -0.499 0.000 0.015
C18 C19 H19 C20 #23 37 37 5 37 0.498 0.000 0.015
C20 C19 H19 C18 #21 37 37 5 37 -0.499 0.000 0.015
C19 C20 C21 H20 #46 37 37 37 5 -0.493 0.000 0.015
C19 C20 H20 C21 #24 37 37 5 37 0.490 0.000 0.015
C21 C20 H20 C19 #22 37 37 5 37 -0.494 0.000 0.015
C16 C21 C20 H21 #47 37 37 37 5 1.022 0.000 0.015
C16 C21 H21 C20 #23 37 37 5 37 -1.041 0.000 0.015
C20 C21 H21 C16 #19 37 37 5 37 1.004 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1886
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O4 C6 #9 N1 #3 C2 6 57 55 1 0 -1.900 0.011 0.000 10.000 0.000
O4 C6 #9 N1 #3 C3 6 57 55 1 0 -177.469 0.020 0.000 10.000 0.000
O4 C6 #9 N2 #4 C4 6 57 55 1 0 -174.225 0.101 0.000 10.000 0.000
O4 C6 #9 N2 #4 C5 6 57 55 1 0 6.749 0.138 0.000 10.000 0.000
O4 C7 #10 C8 #11 C9 6 2 2 3 0 -172.800 0.189 0.000 12.000 0.000
O4 C7 #10 C8 #11 H8 6 2 2 5 0 2.088 0.016 0.000 12.000 0.000
O4 C7 #10 C10 #13 C11 6 2 37 37 1 -115.088 1.640 0.000 2.000 0.000
O4 C7 #10 C10 #13 C15 6 2 37 37 1 62.676 1.579 0.000 2.000 0.000
O5 C9 #12 C8 #11 C7 7 3 2 2 1 48.947 1.425 0.362 1.978 0.000
O5 C9 #12 C8 #11 H8 7 3 2 5 1 -126.323 1.328 0.000 2.046 0.000
O5 C9 #12 C16 #19 C17 7 3 37 37 1 11.736 0.093 0.000 2.256 0.000
O5 C9 #12 C16 #19 C21 7 3 37 37 1 -167.161 0.111 0.000 2.256 0.000
N1 C6 #9 O4 #1 C7 55 57 6 2 0 -98.732 3.517 0.000 3.600 0.000
N1 C6 #9 N2 #4 C4 55 57 55 1 0 6.608 -0.267 -0.428 12.044 0.000
N1 C6 #9 N2 #4 C5 55 57 55 1 0 -172.418 0.208 -0.428 12.044 0.000
N2 C6 #9 O4 #1 C7 55 57 6 2 0 81.977 3.530 0.000 3.600 0.000
N2 C6 #9 N1 #3 C2 55 57 55 1 0 177.275 0.027 -0.428 12.044 0.000
N2 C6 #9 N1 #3 C3 55 57 55 1 0 1.707 -0.417 -0.428 12.044 0.000
C2 N1 #3 C3 #6 H31 1 55 1 5 0 115.414 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #6 H32 1 55 1 5 0 -3.018 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #6 H33 1 55 1 5 0 -121.403 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H22 1 55 1 5 0 -113.685 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H23 1 55 1 5 0 124.713 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H24 1 55 1 5 0 5.662 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H51 1 55 1 5 0 -23.998 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H52 1 55 1 5 0 95.730 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H53 1 55 1 5 0 -141.869 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H41 1 55 1 5 0 106.338 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H42 1 55 1 5 0 -12.833 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H43 1 55 1 5 0 -130.252 0.000 0.000 0.000 0.000
C6 O4 #1 C7 #10 C8 57 6 2 2 0 2.455 0.006 0.000 3.100 0.000
C6 O4 #1 C7 #10 C10 57 6 2 37 2 -179.358 0.000 0.000 3.600 0.000
C6 N1 #3 C2 #5 H22 57 55 1 5 0 70.305 -0.058 0.000 -0.058 -0.092
C6 N1 #3 C2 #5 H23 57 55 1 5 0 -51.297 -0.040 0.000 -0.058 -0.092
C6 N1 #3 C2 #5 H24 57 55 1 5 0 -170.348 -0.007 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H31 57 55 1 5 0 -68.921 -0.055 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H32 57 55 1 5 0 172.647 -0.004 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H33 57 55 1 5 0 54.262 -0.040 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H41 57 55 1 5 0 -72.728 -0.063 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H42 57 55 1 5 0 168.102 -0.011 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H43 57 55 1 5 0 50.682 -0.040 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H51 57 55 1 5 0 155.135 -0.044 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H52 57 55 1 5 0 -85.137 -0.092 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H53 57 55 1 5 0 37.264 -0.050 0.000 -0.058 -0.092
C7 C8 #11 C9 #12 C16 2 2 3 37 1 -135.618 1.223 0.000 2.500 0.000
C7 C10 #13 C11 #14 C12 2 37 37 37 0 178.385 0.006 0.000 7.000 0.000
C7 C10 #13 C11 #14 H11 2 37 37 5 0 -2.008 0.009 0.000 7.000 0.000
C7 C10 #13 C15 #18 C14 2 37 37 37 0 -178.373 0.006 0.000 7.000 0.000
C7 C10 #13 C15 #18 H15 2 37 37 5 0 2.684 0.015 0.000 7.000 0.000
C8 C7 #10 C10 #13 C11 2 2 37 37 1 63.113 1.230 0.000 1.542 0.434
C8 C7 #10 C10 #13 C15 2 2 37 37 1 -119.123 1.611 0.000 1.542 0.434
C8 C9 #12 C16 #19 C17 2 3 37 37 1 -163.637 0.198 0.000 2.500 0.000
C8 C9 #12 C16 #19 C21 2 3 37 37 1 17.466 0.225 0.000 2.500 0.000
C9 C8 #11 C7 #10 C10 3 2 2 37 0 9.226 0.308 0.000 12.000 0.000
C9 C16 #19 C17 #20 C18 3 37 37 37 0 -179.829 0.000 0.000 7.000 0.000
C9 C16 #19 C17 #20 H17 3 37 37 5 0 0.028 0.000 0.000 7.000 0.000
C9 C16 #19 C21 #24 C20 3 37 37 37 0 179.732 0.000 0.000 7.000 0.000
C9 C16 #19 C21 #24 H21 3 37 37 5 0 0.935 0.002 0.000 7.000 0.000
C10 C7 #10 C8 #11 H8 37 2 2 5 0 -175.886 0.062 0.000 12.000 0.000
C10 C11 #14 C12 #15 C13 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000
C10 C11 #14 C12 #15 H12 37 37 37 5 0 179.216 0.001 0.000 7.000 0.000
C10 C15 #18 C14 #17 C13 37 37 37 37 0 0.289 0.000 0.000 7.000 0.000
C10 C15 #18 C14 #17 H14 37 37 37 5 0 -179.121 0.002 0.000 7.000 0.000
C11 C10 #13 C15 #18 C14 37 37 37 37 0 -0.574 0.001 0.000 7.000 0.000
C11 C10 #13 C15 #18 H15 37 37 37 5 0 -179.518 0.000 0.000 7.000 0.000
C11 C12 #15 C13 #16 C14 37 37 37 37 0 0.025 0.000 0.000 7.000 0.000
C11 C12 #15 C13 #16 H13 37 37 37 5 0 179.485 0.001 0.000 7.000 0.000
C12 C11 #14 C10 #13 C15 37 37 37 37 0 0.590 0.001 0.000 7.000 0.000
C12 C13 #16 C14 #17 C15 37 37 37 37 0 -0.009 0.000 0.000 7.000 0.000
C12 C13 #16 C14 #17 H14 37 37 37 5 0 179.403 0.001 0.000 7.000 0.000
C13 C12 #15 C11 #14 H11 37 37 37 5 0 -179.936 0.000 0.000 7.000 0.000
C13 C14 #17 C15 #18 H15 37 37 37 5 0 179.256 0.001 0.000 7.000 0.000
C14 C13 #16 C12 #15 H12 37 37 37 5 0 -179.512 0.001 0.000 7.000 0.000
C15 C10 #13 C11 #14 H11 37 37 37 5 0 -179.803 0.000 0.000 7.000 0.000
C15 C14 #17 C13 #16 H13 37 37 37 5 0 -179.470 0.001 0.000 7.000 0.000
C16 C9 #12 C8 #11 H8 37 3 2 5 1 49.111 1.429 0.000 2.500 0.000
C16 C17 #20 C18 #21 C19 37 37 37 37 0 0.348 0.000 0.000 7.000 0.000
C16 C17 #20 C18 #21 H18 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
C16 C21 #24 C20 #23 C19 37 37 37 37 0 -0.256 0.000 0.000 7.000 0.000
C16 C21 #24 C20 #23 H20 37 37 37 5 0 -179.685 0.000 0.000 7.000 0.000
C17 C16 #19 C21 #24 C20 37 37 37 37 0 0.849 0.002 0.000 7.000 0.000
C17 C16 #19 C21 #24 H21 37 37 37 5 0 -177.948 0.009 0.000 7.000 0.000
C17 C18 #21 C19 #22 C20 37 37 37 37 0 0.255 0.000 0.000 7.000 0.000
C17 C18 #21 C19 #22 H19 37 37 37 5 0 179.679 0.000 0.000 7.000 0.000
C18 C17 #20 C16 #19 C21 37 37 37 37 0 -0.897 0.002 0.000 7.000 0.000
C18 C19 #22 C20 #23 C21 37 37 37 37 0 -0.300 0.000 0.000 7.000 0.000
C18 C19 #22 C20 #23 H20 37 37 37 5 0 179.133 0.002 0.000 7.000 0.000
C19 C18 #21 C17 #20 H17 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C19 C20 #23 C21 #24 H21 37 37 37 5 0 178.584 0.004 0.000 7.000 0.000
C20 C19 #22 C18 #21 H18 37 37 37 5 0 -179.388 0.001 0.000 7.000 0.000
C21 C16 #19 C17 #20 H17 37 37 37 5 0 178.960 0.002 0.000 7.000 0.000
C21 C20 #23 C19 #22 H19 37 37 37 5 0 -179.723 0.000 0.000 7.000 0.000
H11 C11 #14 C12 #15 H12 5 37 37 5 0 -0.402 0.000 0.000 7.000 0.000
H12 C12 #15 C13 #16 H13 5 37 37 5 0 -0.051 0.000 0.000 7.000 0.000
H13 C13 #16 C14 #17 H14 5 37 37 5 0 -0.058 0.000 0.000 7.000 0.000
H14 C14 #17 C15 #18 H15 5 37 37 5 0 -0.155 0.000 0.000 7.000 0.000
H17 C17 #20 C18 #21 H18 5 37 37 5 0 0.132 0.000 0.000 7.000 0.000
H18 C18 #21 C19 #22 H19 5 37 37 5 0 0.037 0.000 0.000 7.000 0.000
H19 C19 #22 C20 #23 H20 5 37 37 5 0 -0.290 0.000 0.000 7.000 0.000
H20 C20 #23 C21 #24 H21 5 37 37 5 0 -0.844 0.002 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 19.1061
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.953 53.305 112.410 -59.105 -58.386 19.035
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O4 #1 2.612 2.688 4.141 -1.453 -9.833 3.771 0.068
C2 #5 N2 #4 3.733 -0.067 0.091 -0.158 -26.857 3.819 0.068
C3 #6 O4 #1 3.669 -0.066 0.096 -0.162 -7.038 3.771 0.068
C3 #6 N2 #4 3.059 0.396 0.971 -0.575 -32.675 3.819 0.068
C4 #7 O4 #1 3.681 -0.067 0.092 -0.159 -7.015 3.771 0.068
C4 #7 N1 #3 3.065 0.383 0.952 -0.569 -32.615 3.819 0.068
C4 #7 C2 #5 4.542 -0.043 0.010 -0.053 17.326 3.938 0.068
C4 #7 C3 #6 2.978 0.947 1.776 -0.829 26.281 3.938 0.068
C5 #8 O4 #1 2.668 2.135 3.404 -1.269 -9.630 3.771 0.068
C5 #8 N1 #3 3.742 -0.067 0.088 -0.156 -26.796 3.819 0.068
C5 #8 C3 #6 4.533 -0.043 0.011 -0.054 17.362 3.938 0.068
C7 #10 O5 #2 2.975 0.796 1.518 -0.722 -2.266 3.916 0.061
C7 #10 N1 #3 3.212 0.320 0.832 -0.513 -3.073 3.975 0.064
C7 #10 N2 #4 3.097 0.585 1.232 -0.648 -3.185 3.975 0.064
C7 #10 C2 #5 3.350 0.237 0.712 -0.475 2.309 4.075 0.067
C7 #10 C3 #6 4.582 -0.047 0.014 -0.062 1.695 4.075 0.067
C7 #10 C4 #7 4.438 -0.054 0.022 -0.076 1.749 4.075 0.067
C7 #10 C5 #8 3.198 0.541 1.181 -0.640 2.417 4.075 0.067
C8 #11 N1 #3 3.541 -0.002 0.271 -0.273 10.451 3.975 0.064
C8 #11 N2 #4 3.337 0.141 0.542 -0.400 11.078 3.975 0.064
C8 #11 C2 #5 3.854 -0.057 0.135 -0.192 -5.647 4.075 0.067
C8 #11 C3 #6 4.676 -0.043 0.011 -0.054 -4.664 4.075 0.067
C8 #11 C4 #7 4.396 -0.056 0.025 -0.081 -4.958 4.075 0.067
C8 #11 C5 #8 3.571 0.026 0.340 -0.314 -6.087 4.075 0.067
C8 #11 C6 #9 2.867 2.092 3.332 -1.239 -9.804 4.055 0.066
C9 #12 O4 #1 3.793 -0.067 0.069 -0.136 -6.531 3.799 0.067
C9 #12 C6 #9 4.346 -0.052 0.019 -0.071 30.023 3.938 0.068
C10 #13 O5 #2 3.045 0.572 1.195 -0.623 -1.737 3.916 0.061
C10 #13 N1 #3 4.415 -0.048 0.016 -0.064 -1.760 3.975 0.064
C10 #13 N2 #4 4.354 -0.051 0.020 -0.071 -1.785 3.975 0.064
C10 #13 C2 #5 4.209 -0.064 0.044 -0.108 1.084 4.075 0.067
C10 #13 C5 #8 4.139 -0.066 0.054 -0.120 1.102 4.075 0.067
C10 #13 C6 #9 3.653 -0.018 0.243 -0.261 1.618 4.055 0.066
C10 #13 C9 #12 2.979 1.529 2.577 -1.048 1.096 4.095 0.067
C11 #14 O4 #1 3.432 0.034 0.340 -0.306 2.303 3.936 0.063
C11 #14 O5 #2 3.463 0.008 0.279 -0.271 8.081 3.916 0.061
C11 #14 C2 #5 4.540 -0.049 0.016 -0.065 -5.313 4.075 0.067
C11 #14 C6 #9 4.652 -0.043 0.011 -0.054 -8.971 4.055 0.066
C11 #14 C8 #11 3.180 0.908 1.721 -0.813 1.568 4.193 0.068
C11 #14 C9 #12 3.304 0.342 0.881 -0.539 -6.971 4.095 0.067
C12 #15 O5 #2 4.311 -0.047 0.017 -0.065 6.511 3.916 0.061
C12 #15 C7 #10 3.781 -0.020 0.246 -0.266 -0.471 4.193 0.068
C12 #15 C8 #11 4.509 -0.058 0.026 -0.084 1.482 4.193 0.068
C12 #15 C9 #12 4.428 -0.056 0.024 -0.080 -5.221 4.095 0.067
C13 #16 C7 #10 4.279 -0.066 0.052 -0.119 -0.556 4.193 0.068
C13 #16 C10 #13 2.805 3.822 5.631 -1.810 -0.372 4.193 0.068
C14 #17 O4 #1 4.291 -0.051 0.020 -0.071 2.464 3.936 0.063
C14 #17 O5 #2 4.454 -0.041 0.011 -0.052 6.304 3.916 0.061
C14 #17 C7 #10 3.779 -0.019 0.248 -0.267 -0.471 4.193 0.068
C14 #17 C8 #11 4.779 -0.045 0.012 -0.057 1.399 4.193 0.068
C14 #17 C11 #14 2.789 4.045 5.923 -1.878 1.974 4.193 0.068
C15 #18 O4 #1 2.999 0.787 1.516 -0.729 2.630 3.936 0.063
C15 #18 O5 #2 3.640 -0.043 0.153 -0.196 7.695 3.916 0.061
C15 #18 C5 #8 4.095 -0.066 0.062 -0.129 -5.882 4.075 0.067
C15 #18 C6 #9 4.276 -0.060 0.033 -0.093 -9.751 4.055 0.066
C15 #18 C8 #11 3.554 0.115 0.513 -0.397 1.406 4.193 0.068
C15 #18 C9 #12 3.957 -0.064 0.103 -0.167 -5.835 4.095 0.067
C15 #18 C12 #15 2.790 4.030 5.903 -1.873 1.973 4.193 0.068
C16 #19 C7 #10 3.694 0.017 0.326 -0.310 0.277 4.193 0.068
C16 #19 C10 #13 4.205 -0.068 0.065 -0.133 0.191 4.193 0.068
C16 #19 C11 #14 4.154 -0.068 0.076 -0.144 -1.021 4.193 0.068
C17 #20 O5 #2 2.804 1.675 2.730 -1.055 7.462 3.916 0.061
C17 #20 C8 #11 3.804 -0.027 0.229 -0.256 1.314 4.193 0.068
C18 #21 O5 #2 4.196 -0.053 0.025 -0.077 6.687 3.916 0.061
C18 #21 C9 #12 3.770 -0.041 0.189 -0.230 -4.590 4.095 0.067
C19 #22 C9 #12 4.287 -0.062 0.037 -0.099 -5.391 4.095 0.067
C19 #22 C16 #19 2.800 3.894 5.726 -1.832 -1.130 4.193 0.068
C20 #23 C8 #11 4.359 -0.064 0.041 -0.105 1.532 4.193 0.068
C20 #23 C9 #12 3.807 -0.048 0.167 -0.215 -4.546 4.095 0.067
C20 #23 C17 #20 2.790 4.030 5.903 -1.873 1.973 4.193 0.068
C21 #24 O5 #2 3.633 -0.042 0.156 -0.198 5.781 3.916 0.061
C21 #24 C7 #10 4.049 -0.065 0.106 -0.170 -0.587 4.193 0.068
C21 #24 C8 #11 2.970 2.109 3.369 -1.259 1.678 4.193 0.068
C21 #24 C10 #13 4.729 -0.047 0.014 -0.062 -0.296 4.193 0.068
C21 #24 C11 #14 4.530 -0.057 0.025 -0.082 1.631 4.193 0.068
C21 #24 C18 #21 2.795 3.961 5.814 -1.852 1.970 4.193 0.068
H22 #25 O4 #1 2.705 0.154 0.424 -0.270 0.000 3.325 0.035
H22 #25 C3 #6 3.177 0.005 0.132 -0.126 0.000 3.599 0.028
H22 #25 C6 #9 2.797 0.234 0.511 -0.277 0.000 3.563 0.029
H22 #25 C7 #10 2.957 0.222 0.470 -0.247 0.000 3.793 0.025
H22 #25 C8 #11 3.259 0.027 0.159 -0.132 0.000 3.793 0.025
H22 #25 C10 #13 3.768 -0.025 0.027 -0.051 0.000 3.793 0.025
H22 #25 C11 #14 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025
H23 #26 O4 #1 2.481 0.587 1.056 -0.470 0.000 3.325 0.035
H23 #26 C3 #6 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H23 #26 C6 #9 2.677 0.437 0.803 -0.366 0.000 3.563 0.029
H23 #26 C7 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025
H23 #26 C10 #13 3.924 -0.023 0.016 -0.039 0.000 3.793 0.025
H24 #27 C3 #6 2.539 0.912 1.447 -0.535 0.000 3.599 0.028
H24 #27 C6 #9 3.341 -0.023 0.065 -0.088 0.000 3.563 0.029
H31 #28 N2 #4 3.183 -0.025 0.078 -0.103 0.000 3.409 0.033
H31 #28 C2 #5 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H31 #28 C4 #7 2.811 0.246 0.524 -0.278 0.000 3.599 0.028
H31 #28 C6 #9 2.883 0.139 0.367 -0.227 0.000 3.563 0.029
H32 #29 C2 #5 2.530 0.948 1.495 -0.547 0.000 3.599 0.028
H32 #29 C6 #9 3.384 -0.025 0.055 -0.081 0.000 3.563 0.029
H32 #29 H24 #27 2.088 0.728 1.148 -0.420 0.000 2.970 0.022
H33 #30 N2 #4 3.027 0.001 0.143 -0.142 0.000 3.409 0.033
H33 #30 C2 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028
H33 #30 C4 #7 2.706 0.423 0.779 -0.356 0.000 3.599 0.028
H33 #30 C6 #9 2.799 0.231 0.506 -0.275 0.000 3.563 0.029
H41 #31 N1 #3 3.213 -0.027 0.069 -0.097 0.000 3.409 0.033
H41 #31 C3 #6 2.843 0.207 0.466 -0.259 0.000 3.599 0.028
H41 #31 C5 #8 3.118 0.022 0.165 -0.143 0.000 3.599 0.028
H41 #31 C6 #9 2.912 0.115 0.329 -0.213 0.000 3.563 0.029
H41 #31 H31 #28 2.925 -0.021 0.026 -0.048 0.000 2.970 0.022
H41 #31 H33 #30 2.187 0.425 0.737 -0.312 0.000 2.970 0.022
H42 #32 C5 #8 2.510 1.033 1.608 -0.575 0.000 3.599 0.028
H42 #32 C6 #9 3.376 -0.025 0.057 -0.082 0.000 3.563 0.029
H43 #33 N1 #3 3.019 0.003 0.148 -0.145 0.000 3.409 0.033
H43 #33 C3 #6 2.685 0.469 0.843 -0.374 0.000 3.599 0.028
H43 #33 C5 #8 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H43 #33 C6 #9 2.783 0.253 0.538 -0.286 0.000 3.563 0.029
H43 #33 H31 #28 2.138 0.556 0.917 -0.361 0.000 2.970 0.022
H43 #33 H33 #30 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H51 #34 C4 #7 2.543 0.895 1.424 -0.529 0.000 3.599 0.028
H51 #34 C6 #9 3.314 -0.021 0.072 -0.092 0.000 3.563 0.029
H51 #34 H41 #31 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022
H51 #34 H42 #32 2.181 0.439 0.756 -0.318 0.000 2.970 0.022
H52 #35 O4 #1 2.937 0.006 0.164 -0.158 0.000 3.325 0.035
H52 #35 C4 #7 3.031 0.057 0.228 -0.171 0.000 3.599 0.028
H52 #35 C6 #9 2.920 0.109 0.319 -0.210 0.000 3.563 0.029
H52 #35 C7 #10 2.963 0.215 0.459 -0.244 0.000 3.793 0.025
H52 #35 C8 #11 3.040 0.141 0.348 -0.207 0.000 3.793 0.025
H52 #35 C9 #12 3.886 -0.024 0.011 -0.035 0.000 3.633 0.027
H52 #35 C10 #13 3.884 -0.024 0.018 -0.042 0.000 3.793 0.025
H52 #35 C15 #18 3.907 -0.024 0.017 -0.041 0.000 3.793 0.025
H52 #35 H42 #32 2.905 -0.021 0.029 -0.050 0.000 2.970 0.022
H53 #36 O4 #1 2.419 0.805 1.358 -0.553 0.000 3.325 0.035
H53 #36 C4 #7 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028
H53 #36 C6 #9 2.630 0.549 0.959 -0.410 0.000 3.563 0.029
H53 #36 C7 #10 3.076 0.114 0.305 -0.191 0.000 3.793 0.025
H53 #36 C8 #11 3.826 -0.024 0.022 -0.046 0.000 3.793 0.025
H53 #36 C10 #13 3.690 -0.024 0.035 -0.059 0.000 3.793 0.025
H53 #36 C15 #18 3.393 -0.003 0.098 -0.102 0.000 3.793 0.025
H8 #37 O4 #1 2.730 0.129 0.383 -0.254 -2.885 3.325 0.035
H8 #37 O5 #2 3.136 -0.033 0.064 -0.097 -6.683 3.280 0.036
H8 #37 N1 #3 3.148 -0.021 0.089 -0.110 -12.979 3.409 0.033
H8 #37 N2 #4 2.950 0.027 0.195 -0.168 -13.838 3.409 0.033
H8 #37 C2 #5 3.747 -0.026 0.017 -0.043 6.422 3.599 0.028
H8 #37 C4 #7 3.715 -0.027 0.019 -0.046 6.476 3.599 0.028
H8 #37 C5 #8 3.506 -0.027 0.039 -0.067 6.858 3.599 0.028
H8 #37 C6 #9 2.630 0.551 0.962 -0.411 15.741 3.563 0.029
H8 #37 C10 #13 3.483 -0.014 0.072 -0.086 0.300 3.793 0.025
H8 #37 C16 #19 2.820 0.429 0.764 -0.335 1.122 3.793 0.025
H8 #37 C21 #24 2.945 0.236 0.490 -0.254 -2.495 3.793 0.025
H8 #37 H52 #35 3.047 -0.021 0.015 -0.036 0.000 2.970 0.022
H11 #38 C7 #10 2.734 0.624 1.032 -0.408 0.648 3.793 0.025
H11 #38 C8 #11 3.089 0.106 0.292 -0.187 -2.152 3.793 0.025
H11 #38 C9 #12 3.166 0.016 0.150 -0.134 7.270 3.633 0.027
H11 #38 C13 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H11 #38 C14 #17 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #38 C15 #18 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H11 #38 C16 #19 3.657 -0.023 0.039 -0.062 1.158 3.793 0.025
H11 #38 C21 #24 3.762 -0.025 0.027 -0.052 -1.960 3.793 0.025
H12 #39 C10 #13 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H12 #39 C14 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H12 #39 C15 #18 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H12 #39 H11 #38 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H13 #40 C10 #13 3.893 -0.024 0.018 -0.041 0.359 3.793 0.025
H13 #40 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #40 C15 #18 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #40 H12 #39 2.477 0.056 0.196 -0.140 2.217 2.970 0.022
H14 #41 C10 #13 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025
H14 #41 C11 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H14 #41 C12 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H14 #41 H13 #40 2.477 0.056 0.196 -0.140 2.217 2.970 0.022
H15 #42 O4 #1 2.938 0.006 0.163 -0.158 -3.579 3.325 0.035
H15 #42 C5 #8 3.323 -0.018 0.076 -0.094 7.228 3.599 0.028
H15 #42 C7 #10 2.727 0.645 1.059 -0.415 0.650 3.793 0.025
H15 #42 C8 #11 3.743 -0.024 0.029 -0.054 -1.781 3.793 0.025
H15 #42 C11 #14 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #42 C12 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H15 #42 C13 #16 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H15 #42 H53 #36 2.543 0.026 0.145 -0.118 0.000 2.970 0.022
H15 #42 H14 #41 2.463 0.063 0.209 -0.146 2.230 2.970 0.022
H17 #43 O5 #2 2.504 0.442 0.858 -0.415 -11.115 3.280 0.036
H17 #43 C9 #12 2.679 0.530 0.924 -0.394 6.425 3.633 0.027
H17 #43 C19 #22 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H17 #43 C20 #23 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H17 #43 C21 #24 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H18 #44 C16 #19 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025
H18 #44 C20 #23 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025
H18 #44 C21 #24 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H18 #44 H17 #43 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
H19 #45 C16 #19 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025
H19 #45 C17 #20 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H19 #45 C21 #24 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H19 #45 H18 #44 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H20 #46 C16 #19 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H20 #46 C17 #20 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H20 #46 C18 #21 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H20 #46 H19 #45 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H21 #47 C7 #10 3.565 -0.020 0.054 -0.074 0.665 3.793 0.025
H21 #47 C8 #11 2.666 0.832 1.312 -0.479 -2.487 3.793 0.025
H21 #47 C9 #12 2.793 0.304 0.606 -0.301 6.167 3.633 0.027
H21 #47 C17 #20 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H21 #47 C18 #21 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H21 #47 C19 #22 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H21 #47 H22 #25 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022
H21 #47 H8 #37 2.541 0.027 0.147 -0.119 2.884 2.970 0.022
H21 #47 H20 #46 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: DUYRAQ
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 P2 #2 26 N1 #3 8 H1 #4 23
N2 #5 8 H2 #6 23 C1 #7 1 C2 #8 1
C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1
C7 #13 1 C8 #14 1 C9 #15 1 H11 #16 5
H12 #17 5 H31 #18 5 H32 #19 5 H33 #20 5
H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H71 #27 5 H72 #28 5
H73 #29 5 H81 #30 5 H82 #31 5 H83 #32 5
H91 #33 5 H92 #34 5 H93 #35 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P P2 #2 P N1 #3 NR H1 #4 HNR
N2 #5 NR H2 #6 HNR C1 #7 CR C2 #8 CR
C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR
C7 #13 CR C8 #14 CR C9 #15 CR H11 #16 HC
H12 #17 HC H31 #18 HC H32 #19 HC H33 #20 HC
H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H71 #27 HC H72 #28 HC
H73 #29 HC H81 #30 HC H82 #31 HC H83 #32 HC
H91 #33 HC H92 #34 HC H93 #35 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.223 P2 #2 -0.223 N1 #3 -0.471 H1 #4 0.360
N2 #5 -0.471 H2 #6 0.360 C1 #7 0.334 C2 #8 0.167
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.167
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000
H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000
H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000
H91 #33 0.000 H92 #34 0.000 H93 #35 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 N1 #3 0.000 H1 #4 0.000
N2 #5 0.000 H2 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000
H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000
H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000
H91 #33 0.000 H92 #34 0.000 H93 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.03902
Bond Stretching 3.16716
Angle Bending 9.04659
Out-of-Plane Bending 0.00000
Stretch-Bend 1.07849
Bond Torsion
Rotatable Bonds 0.68130
Ring Bonds 8.84550
Total Torsion 9.52679
Nonbonded
vdW Repulsion 54.27032
vdW Attraction -34.77342
Net vdW 19.49690
Electrostatic 22.72309
RMS gradient = 1.35E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #3 26 8 0 1.695 1.699 -0.004 0.004 4.027
P1 #1 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790
P1 #1 C2 #8 26 1 0 1.884 1.830 0.054 0.529 2.790
P2 #2 N2 #5 26 8 0 1.695 1.699 -0.004 0.004 4.027
P2 #2 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790
P2 #2 C6 #12 26 1 0 1.884 1.830 0.054 0.530 2.790
N1 #3 H1 #4 8 23 0 1.024 1.019 0.005 0.011 6.490
N1 #3 N2 #5 8 8 0 1.430 1.420 0.010 0.022 3.264
N2 #5 H2 #6 8 23 0 1.024 1.019 0.005 0.011 6.490
C1 #7 H11 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #7 H12 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #8 C3 #9 1 1 0 1.544 1.508 0.036 0.379 4.258
C2 #8 C4 #10 1 1 0 1.534 1.508 0.026 0.202 4.258
C2 #8 C5 #11 1 1 0 1.544 1.508 0.036 0.366 4.258
C3 #9 H31 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #9 H32 #19 1 5 0 1.097 1.093 0.004 0.004 4.766
C3 #9 H33 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #10 H41 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H42 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #10 H43 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #11 H51 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #11 H52 #25 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #11 H53 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #12 C7 #13 1 1 0 1.534 1.508 0.026 0.202 4.258
C6 #12 C8 #14 1 1 0 1.544 1.508 0.036 0.366 4.258
C6 #12 C9 #15 1 1 0 1.544 1.508 0.036 0.379 4.258
C7 #13 H71 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 H72 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H73 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C8 #14 H81 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #14 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #14 H83 #32 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #15 H91 #33 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #15 H92 #34 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #15 H93 #35 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 3.1672
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 C1 8 26 1 0 97.048 96.331 0.717 0.014 1.263
N1 P1 #1 C2 8 26 1 0 101.886 96.331 5.555 0.821 1.263
C1 P1 #1 C2 1 26 1 0 104.679 98.054 6.625 0.996 1.085
N2 P2 #2 C1 8 26 1 0 97.051 96.331 0.720 0.014 1.263
N2 P2 #2 C6 8 26 1 0 101.883 96.331 5.552 0.820 1.263
C1 P2 #2 C6 1 26 1 0 104.676 98.054 6.622 0.995 1.085
P1 N1 #3 H1 26 8 23 0 111.228 110.959 0.269 0.001 0.553
P1 N1 #3 N2 26 8 8 0 116.866 110.816 6.050 0.805 1.047
H1 N1 #3 N2 23 8 8 0 109.664 108.917 0.747 0.010 0.792
P2 N2 #5 N1 26 8 8 0 116.863 110.816 6.047 0.804 1.047
P2 N2 #5 H2 26 8 23 0 111.223 110.959 0.264 0.001 0.553
N1 N2 #5 H2 8 8 23 0 109.665 108.917 0.748 0.010 0.792
P1 C1 #7 P2 26 1 26 0 109.248 118.700 -9.452 1.305 0.625
P1 C1 #7 H11 26 1 5 0 111.289 111.172 0.117 0.000 0.466
P1 C1 #7 H12 26 1 5 0 109.342 111.172 -1.830 0.035 0.466
P2 C1 #7 H11 26 1 5 0 109.340 111.172 -1.832 0.035 0.466
P2 C1 #7 H12 26 1 5 0 111.295 111.172 0.123 0.000 0.466
H11 C1 #7 H12 5 1 5 0 106.311 108.836 -2.525 0.073 0.516
P1 C2 #8 C3 26 1 1 0 108.201 109.879 -1.678 0.052 0.833
P1 C2 #8 C4 26 1 1 0 115.111 109.879 5.232 0.482 0.833
P1 C2 #8 C5 26 1 1 0 108.093 109.879 -1.786 0.059 0.833
C3 C2 #8 C4 1 1 1 0 108.578 109.608 -1.030 0.020 0.851
C3 C2 #8 C5 1 1 1 0 107.875 109.608 -1.733 0.057 0.851
C4 C2 #8 C5 1 1 1 0 108.764 109.608 -0.844 0.013 0.851
C2 C3 #9 H31 1 1 5 0 111.840 110.549 1.291 0.023 0.636
C2 C3 #9 H32 1 1 5 0 110.923 110.549 0.374 0.002 0.636
C2 C3 #9 H33 1 1 5 0 111.823 110.549 1.274 0.022 0.636
H31 C3 #9 H32 5 1 5 0 107.269 108.836 -1.567 0.028 0.516
H31 C3 #9 H33 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
H32 C3 #9 H33 5 1 5 0 107.166 108.836 -1.670 0.032 0.516
C2 C4 #10 H41 1 1 5 0 112.438 110.549 1.889 0.049 0.636
C2 C4 #10 H42 1 1 5 0 112.196 110.549 1.647 0.037 0.636
C2 C4 #10 H43 1 1 5 0 110.596 110.549 0.047 0.000 0.636
H41 C4 #10 H42 5 1 5 0 108.151 108.836 -0.685 0.005 0.516
H41 C4 #10 H43 5 1 5 0 106.663 108.836 -2.173 0.054 0.516
H42 C4 #10 H43 5 1 5 0 106.465 108.836 -2.371 0.065 0.516
C2 C5 #11 H51 1 1 5 0 111.968 110.549 1.419 0.028 0.636
C2 C5 #11 H52 1 1 5 0 110.919 110.549 0.370 0.002 0.636
C2 C5 #11 H53 1 1 5 0 111.828 110.549 1.279 0.023 0.636
H51 C5 #11 H52 5 1 5 0 107.117 108.836 -1.719 0.034 0.516
H51 C5 #11 H53 5 1 5 0 107.534 108.836 -1.302 0.019 0.516
H52 C5 #11 H53 5 1 5 0 107.218 108.836 -1.618 0.030 0.516
P2 C6 #12 C7 26 1 1 0 115.110 109.879 5.231 0.481 0.833
P2 C6 #12 C8 26 1 1 0 108.093 109.879 -1.786 0.059 0.833
P2 C6 #12 C9 26 1 1 0 108.200 109.879 -1.679 0.052 0.833
C7 C6 #12 C8 1 1 1 0 108.765 109.608 -0.843 0.013 0.851
C7 C6 #12 C9 1 1 1 0 108.580 109.608 -1.028 0.020 0.851
C8 C6 #12 C9 1 1 1 0 107.875 109.608 -1.733 0.057 0.851
C6 C7 #13 H71 1 1 5 0 112.440 110.549 1.891 0.049 0.636
C6 C7 #13 H72 1 1 5 0 112.196 110.549 1.647 0.037 0.636
C6 C7 #13 H73 1 1 5 0 110.595 110.549 0.046 0.000 0.636
H71 C7 #13 H72 5 1 5 0 108.151 108.836 -0.685 0.005 0.516
H71 C7 #13 H73 5 1 5 0 106.665 108.836 -2.171 0.054 0.516
H72 C7 #13 H73 5 1 5 0 106.464 108.836 -2.372 0.065 0.516
C6 C8 #14 H81 1 1 5 0 111.828 110.549 1.279 0.023 0.636
C6 C8 #14 H82 1 1 5 0 111.968 110.549 1.419 0.028 0.636
C6 C8 #14 H83 1 1 5 0 110.918 110.549 0.369 0.002 0.636
H81 C8 #14 H82 5 1 5 0 107.536 108.836 -1.300 0.019 0.516
H81 C8 #14 H83 5 1 5 0 107.217 108.836 -1.619 0.030 0.516
H82 C8 #14 H83 5 1 5 0 107.116 108.836 -1.720 0.034 0.516
C6 C9 #15 H91 1 1 5 0 111.842 110.549 1.293 0.023 0.636
C6 C9 #15 H92 1 1 5 0 110.923 110.549 0.374 0.002 0.636
C6 C9 #15 H93 1 1 5 0 111.823 110.549 1.274 0.022 0.636
H91 C9 #15 H92 5 1 5 0 107.269 108.836 -1.567 0.028 0.516
H91 C9 #15 H93 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
H92 C9 #15 H93 5 1 5 0 107.163 108.836 -1.673 0.032 0.516
TOTAL ANGLE STRAIN ENERGY = 9.0466
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 C1 8 26 1 0 97.048 0.717 -0.004 -0.002 0.300
C1 P1 #1 N1 1 26 8 0 97.048 0.717 0.016 0.009 0.300
N1 P1 #1 C2 8 26 1 0 101.886 5.555 -0.004 -0.015 0.300
C2 P1 #1 N1 1 26 8 0 101.886 5.555 0.054 0.227 0.300
C1 P1 #1 C2 1 26 1 0 104.679 6.625 0.016 0.080 0.300
C2 P1 #1 C1 1 26 1 0 104.679 6.625 0.054 0.270 0.300
N2 P2 #2 C1 8 26 1 0 97.051 0.720 -0.004 -0.002 0.300
C1 P2 #2 N2 1 26 8 0 97.051 0.720 0.016 0.009 0.300
N2 P2 #2 C6 8 26 1 0 101.883 5.552 -0.004 -0.015 0.300
C6 P2 #2 N2 1 26 8 0 101.883 5.552 0.054 0.227 0.300
C1 P2 #2 C6 1 26 1 0 104.676 6.622 0.016 0.079 0.300
C6 P2 #2 C1 1 26 1 0 104.676 6.622 0.054 0.271 0.300
P1 N1 #3 H1 26 8 23 0 111.228 0.269 -0.004 -0.001 0.350
H1 N1 #3 P1 23 8 26 0 111.228 0.269 0.005 0.000 0.050
P1 N1 #3 N2 26 8 8 0 116.866 6.050 -0.004 -0.027 0.500
N2 N1 #3 P1 8 8 26 0 116.866 6.050 0.010 0.045 0.300
H1 N1 #3 N2 23 8 8 0 109.664 0.747 0.005 0.001 0.100
N2 N1 #3 H1 8 8 23 0 109.664 0.747 0.010 0.005 0.300
P2 N2 #5 N1 26 8 8 0 116.863 6.047 -0.004 -0.027 0.500
N1 N2 #5 P2 8 8 26 0 116.863 6.047 0.010 0.045 0.300
P2 N2 #5 H2 26 8 23 0 111.223 0.264 -0.004 -0.001 0.350
H2 N2 #5 P2 23 8 26 0 111.223 0.264 0.005 0.000 0.050
N1 N2 #5 H2 8 8 23 0 109.665 0.748 0.010 0.006 0.300
H2 N2 #5 N1 23 8 8 0 109.665 0.748 0.005 0.001 0.100
P1 C1 #7 P2 26 1 26 0 109.248 -9.452 0.016 -0.189 0.500
P2 C1 #7 P1 26 1 26 0 109.248 -9.452 0.016 -0.189 0.500
P1 C1 #7 H11 26 1 5 0 111.289 0.117 0.016 0.002 0.350
H11 C1 #7 P1 5 1 26 0 111.289 0.117 0.000 0.000 0.050
P1 C1 #7 H12 26 1 5 0 109.342 -1.830 0.016 -0.026 0.350
H12 C1 #7 P1 5 1 26 0 109.342 -1.830 0.000 0.000 0.050
P2 C1 #7 H11 26 1 5 0 109.340 -1.832 0.016 -0.026 0.350
H11 C1 #7 P2 5 1 26 0 109.340 -1.832 0.000 0.000 0.050
P2 C1 #7 H12 26 1 5 0 111.295 0.123 0.016 0.002 0.350
H12 C1 #7 P2 5 1 26 0 111.295 0.123 0.000 0.000 0.050
H11 C1 #7 H12 5 1 5 0 106.311 -2.525 0.000 0.000 0.115
H12 C1 #7 H11 5 1 5 0 106.311 -2.525 0.000 0.000 0.115
P1 C2 #8 C3 26 1 1 0 108.201 -1.678 0.054 -0.114 0.500
C3 C2 #8 P1 1 1 26 0 108.201 -1.678 0.036 -0.046 0.300
P1 C2 #8 C4 26 1 1 0 115.111 5.232 0.054 0.356 0.500
C4 C2 #8 P1 1 1 26 0 115.111 5.232 0.026 0.104 0.300
P1 C2 #8 C5 26 1 1 0 108.093 -1.786 0.054 -0.121 0.500
C5 C2 #8 P1 1 1 26 0 108.093 -1.786 0.036 -0.048 0.300
C3 C2 #8 C4 1 1 1 0 108.578 -1.030 0.036 -0.019 0.206
C4 C2 #8 C3 1 1 1 0 108.578 -1.030 0.026 -0.014 0.206
C3 C2 #8 C5 1 1 1 0 107.875 -1.733 0.036 -0.033 0.206
C5 C2 #8 C3 1 1 1 0 107.875 -1.733 0.036 -0.032 0.206
C4 C2 #8 C5 1 1 1 0 108.764 -0.844 0.026 -0.012 0.206
C5 C2 #8 C4 1 1 1 0 108.764 -0.844 0.036 -0.016 0.206
C2 C3 #9 H31 1 1 5 0 111.840 1.291 0.036 0.027 0.227
H31 C3 #9 C2 5 1 1 0 111.840 1.291 0.004 0.001 0.070
C2 C3 #9 H32 1 1 5 0 110.923 0.374 0.036 0.008 0.227
H32 C3 #9 C2 5 1 1 0 110.923 0.374 0.004 0.000 0.070
C2 C3 #9 H33 1 1 5 0 111.823 1.274 0.036 0.027 0.227
H33 C3 #9 C2 5 1 1 0 111.823 1.274 0.003 0.001 0.070
H31 C3 #9 H32 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H32 C3 #9 H31 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H31 C3 #9 H33 5 1 5 0 107.573 -1.263 0.004 -0.001 0.115
H33 C3 #9 H31 5 1 5 0 107.573 -1.263 0.003 -0.001 0.115
H32 C3 #9 H33 5 1 5 0 107.166 -1.670 0.004 -0.002 0.115
H33 C3 #9 H32 5 1 5 0 107.166 -1.670 0.003 -0.002 0.115
C2 C4 #10 H41 1 1 5 0 112.438 1.889 0.026 0.028 0.227
H41 C4 #10 C2 5 1 1 0 112.438 1.889 0.001 0.000 0.070
C2 C4 #10 H42 1 1 5 0 112.196 1.647 0.026 0.025 0.227
H42 C4 #10 C2 5 1 1 0 112.196 1.647 0.002 0.000 0.070
C2 C4 #10 H43 1 1 5 0 110.596 0.047 0.026 0.001 0.227
H43 C4 #10 C2 5 1 1 0 110.596 0.047 0.004 0.000 0.070
H41 C4 #10 H42 5 1 5 0 108.151 -0.685 0.001 0.000 0.115
H42 C4 #10 H41 5 1 5 0 108.151 -0.685 0.002 0.000 0.115
H41 C4 #10 H43 5 1 5 0 106.663 -2.173 0.001 -0.001 0.115
H43 C4 #10 H41 5 1 5 0 106.663 -2.173 0.004 -0.003 0.115
H42 C4 #10 H43 5 1 5 0 106.465 -2.371 0.002 -0.001 0.115
H43 C4 #10 H42 5 1 5 0 106.465 -2.371 0.004 -0.003 0.115
C2 C5 #11 H51 1 1 5 0 111.968 1.419 0.036 0.029 0.227
H51 C5 #11 C2 5 1 1 0 111.968 1.419 0.003 0.001 0.070
C2 C5 #11 H52 1 1 5 0 110.919 0.370 0.036 0.008 0.227
H52 C5 #11 C2 5 1 1 0 110.919 0.370 0.004 0.000 0.070
C2 C5 #11 H53 1 1 5 0 111.828 1.279 0.036 0.026 0.227
H53 C5 #11 C2 5 1 1 0 111.828 1.279 0.004 0.001 0.070
H51 C5 #11 H52 5 1 5 0 107.117 -1.719 0.003 -0.001 0.115
H52 C5 #11 H51 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
H51 C5 #11 H53 5 1 5 0 107.534 -1.302 0.003 -0.001 0.115
H53 C5 #11 H51 5 1 5 0 107.534 -1.302 0.004 -0.001 0.115
H52 C5 #11 H53 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115
H53 C5 #11 H52 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115
P2 C6 #12 C7 26 1 1 0 115.110 5.231 0.054 0.356 0.500
C7 C6 #12 P2 1 1 26 0 115.110 5.231 0.026 0.104 0.300
P2 C6 #12 C8 26 1 1 0 108.093 -1.786 0.054 -0.122 0.500
C8 C6 #12 P2 1 1 26 0 108.093 -1.786 0.036 -0.048 0.300
P2 C6 #12 C9 26 1 1 0 108.200 -1.679 0.054 -0.114 0.500
C9 C6 #12 P2 1 1 26 0 108.200 -1.679 0.036 -0.046 0.300
C7 C6 #12 C8 1 1 1 0 108.765 -0.843 0.026 -0.011 0.206
C8 C6 #12 C7 1 1 1 0 108.765 -0.843 0.036 -0.016 0.206
C7 C6 #12 C9 1 1 1 0 108.580 -1.028 0.026 -0.014 0.206
C9 C6 #12 C7 1 1 1 0 108.580 -1.028 0.036 -0.019 0.206
C8 C6 #12 C9 1 1 1 0 107.875 -1.733 0.036 -0.032 0.206
C9 C6 #12 C8 1 1 1 0 107.875 -1.733 0.036 -0.033 0.206
C6 C7 #13 H71 1 1 5 0 112.440 1.891 0.026 0.028 0.227
H71 C7 #13 C6 5 1 1 0 112.440 1.891 0.001 0.000 0.070
C6 C7 #13 H72 1 1 5 0 112.196 1.647 0.026 0.025 0.227
H72 C7 #13 C6 5 1 1 0 112.196 1.647 0.002 0.000 0.070
C6 C7 #13 H73 1 1 5 0 110.595 0.046 0.026 0.001 0.227
H73 C7 #13 C6 5 1 1 0 110.595 0.046 0.004 0.000 0.070
H71 C7 #13 H72 5 1 5 0 108.151 -0.685 0.001 0.000 0.115
H72 C7 #13 H71 5 1 5 0 108.151 -0.685 0.002 0.000 0.115
H71 C7 #13 H73 5 1 5 0 106.665 -2.171 0.001 -0.001 0.115
H73 C7 #13 H71 5 1 5 0 106.665 -2.171 0.004 -0.003 0.115
H72 C7 #13 H73 5 1 5 0 106.464 -2.372 0.002 -0.001 0.115
H73 C7 #13 H72 5 1 5 0 106.464 -2.372 0.004 -0.003 0.115
C6 C8 #14 H81 1 1 5 0 111.828 1.279 0.036 0.026 0.227
H81 C8 #14 C6 5 1 1 0 111.828 1.279 0.004 0.001 0.070
C6 C8 #14 H82 1 1 5 0 111.968 1.419 0.036 0.029 0.227
H82 C8 #14 C6 5 1 1 0 111.968 1.419 0.003 0.001 0.070
C6 C8 #14 H83 1 1 5 0 110.918 0.369 0.036 0.008 0.227
H83 C8 #14 C6 5 1 1 0 110.918 0.369 0.004 0.000 0.070
H81 C8 #14 H82 5 1 5 0 107.536 -1.300 0.004 -0.001 0.115
H82 C8 #14 H81 5 1 5 0 107.536 -1.300 0.003 -0.001 0.115
H81 C8 #14 H83 5 1 5 0 107.217 -1.619 0.004 -0.002 0.115
H83 C8 #14 H81 5 1 5 0 107.217 -1.619 0.004 -0.002 0.115
H82 C8 #14 H83 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115
H83 C8 #14 H82 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115
C6 C9 #15 H91 1 1 5 0 111.842 1.293 0.036 0.027 0.227
H91 C9 #15 C6 5 1 1 0 111.842 1.293 0.004 0.001 0.070
C6 C9 #15 H92 1 1 5 0 110.923 0.374 0.036 0.008 0.227
H92 C9 #15 C6 5 1 1 0 110.923 0.374 0.004 0.000 0.070
C6 C9 #15 H93 1 1 5 0 111.823 1.274 0.036 0.026 0.227
H93 C9 #15 C6 5 1 1 0 111.823 1.274 0.003 0.001 0.070
H91 C9 #15 H92 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H92 C9 #15 H91 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H91 C9 #15 H93 5 1 5 0 107.573 -1.263 0.004 -0.001 0.115
H93 C9 #15 H91 5 1 5 0 107.573 -1.263 0.003 -0.001 0.115
H92 C9 #15 H93 5 1 5 0 107.163 -1.673 0.004 -0.002 0.115
H93 C9 #15 H92 5 1 5 0 107.163 -1.673 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0785
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 C1 C2 #8 8 26 1 1 69.621 0.000 0.000
N1 P1 C2 C1 #7 8 26 1 1 -71.935 0.000 0.000
C1 P1 C2 N1 #3 1 26 1 8 74.094 0.000 0.000
N2 P2 C1 C6 #12 8 26 1 1 69.625 0.000 0.000
N2 P2 C6 C1 #7 8 26 1 1 -71.937 0.000 0.000
C1 P2 C6 N2 #5 1 26 1 8 74.096 0.000 0.000
P1 N1 H1 N2 #5 26 8 23 8 -45.453 0.000 0.000
P1 N1 N2 H1 #4 26 8 8 23 48.133 0.000 0.000
H1 N1 N2 P1 #1 23 8 8 26 -44.867 0.000 0.000
P2 N2 N1 H2 #6 26 8 8 23 48.141 0.000 0.000
P2 N2 H2 N1 #3 26 8 23 8 -45.459 0.000 0.000
N1 N2 H2 P2 #2 8 8 23 26 44.875 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 N2 #5 P2 26 8 8 26 0 -20.431 0.278 0.000 0.000 0.375
P1 N1 #3 N2 #5 H2 26 8 8 23 0 107.298 0.335 0.000 0.000 0.375
P1 C1 #7 P2 #2 N2 26 1 26 8 5 -4.338 0.371 0.000 0.000 0.376
P1 C1 #7 P2 #2 C6 26 1 26 1 0 99.954 0.337 0.000 0.000 0.450
P1 C2 #8 C3 #9 H31 26 1 1 5 0 -56.365 0.003 0.000 0.000 0.300
P1 C2 #8 C3 #9 H32 26 1 1 5 0 -176.076 0.003 0.000 0.000 0.300
P1 C2 #8 C3 #9 H33 26 1 1 5 0 64.356 0.004 0.000 0.000 0.300
P1 C2 #8 C4 #10 H41 26 1 1 5 0 59.092 0.000 0.000 0.000 0.300
P1 C2 #8 C4 #10 H42 26 1 1 5 0 -63.083 0.002 0.000 0.000 0.300
P1 C2 #8 C4 #10 H43 26 1 1 5 0 178.210 0.001 0.000 0.000 0.300
P1 C2 #8 C5 #11 H51 26 1 1 5 0 -64.534 0.004 0.000 0.000 0.300
P1 C2 #8 C5 #11 H52 26 1 1 5 0 175.866 0.004 0.000 0.000 0.300
P1 C2 #8 C5 #11 H53 26 1 1 5 0 56.231 0.003 0.000 0.000 0.300
P2 N2 #5 N1 #3 H1 26 8 8 23 0 107.307 0.335 0.000 0.000 0.375
P2 C1 #7 P1 #1 N1 26 1 26 8 5 -4.346 0.371 0.000 0.000 0.376
P2 C1 #7 P1 #1 C2 26 1 26 1 0 99.949 0.337 0.000 0.000 0.450
P2 C6 #12 C7 #13 H71 26 1 1 5 0 59.092 0.000 0.000 0.000 0.300
P2 C6 #12 C7 #13 H72 26 1 1 5 0 -63.083 0.002 0.000 0.000 0.300
P2 C6 #12 C7 #13 H73 26 1 1 5 0 178.212 0.001 0.000 0.000 0.300
P2 C6 #12 C8 #14 H81 26 1 1 5 0 56.232 0.003 0.000 0.000 0.300
P2 C6 #12 C8 #14 H82 26 1 1 5 0 -64.536 0.004 0.000 0.000 0.300
P2 C6 #12 C8 #14 H83 26 1 1 5 0 175.866 0.004 0.000 0.000 0.300
P2 C6 #12 C9 #15 H91 26 1 1 5 0 -56.365 0.003 0.000 0.000 0.300
P2 C6 #12 C9 #15 H92 26 1 1 5 0 -176.077 0.003 0.000 0.000 0.300
P2 C6 #12 C9 #15 H93 26 1 1 5 0 64.357 0.004 0.000 0.000 0.300
N1 P1 #1 C1 #7 H11 8 26 1 5 0 -125.179 0.442 0.000 0.000 0.450
N1 P1 #1 C1 #7 H12 8 26 1 5 0 117.676 0.448 0.000 0.000 0.450
N1 P1 #1 C2 #8 C3 8 26 1 1 0 -69.996 0.030 0.000 0.000 0.450
N1 P1 #1 C2 #8 C4 8 26 1 1 0 51.637 0.021 0.000 0.000 0.450
N1 P1 #1 C2 #8 C5 8 26 1 1 0 173.431 0.013 0.000 0.000 0.450
N1 N2 #5 P2 #2 C1 8 8 26 1 5 14.330 0.410 0.000 0.000 0.474
N1 N2 #5 P2 #2 C6 8 8 26 1 0 -92.342 0.266 0.000 0.000 0.474
H1 N1 #3 P1 #1 C1 23 8 26 1 0 -112.638 0.457 0.000 0.000 0.474
H1 N1 #3 P1 #1 C2 23 8 26 1 0 140.686 0.348 0.000 0.000 0.474
H1 N1 #3 N2 #5 H2 23 8 8 23 0 -124.964 0.369 0.000 0.000 0.375
N2 P2 #2 C1 #7 H11 8 26 1 5 0 117.675 0.448 0.000 0.000 0.450
N2 P2 #2 C1 #7 H12 8 26 1 5 0 -125.178 0.442 0.000 0.000 0.450
N2 P2 #2 C6 #12 C7 8 26 1 1 0 51.638 0.021 0.000 0.000 0.450
N2 P2 #2 C6 #12 C8 8 26 1 1 0 173.431 0.013 0.000 0.000 0.450
N2 P2 #2 C6 #12 C9 8 26 1 1 0 -69.996 0.030 0.000 0.000 0.450
N2 N1 #3 P1 #1 C1 8 8 26 1 5 14.336 0.410 0.000 0.000 0.474
N2 N1 #3 P1 #1 C2 8 8 26 1 0 -92.340 0.266 0.000 0.000 0.474
H2 N2 #5 P2 #2 C1 23 8 26 1 0 -112.638 0.457 0.000 0.000 0.474
H2 N2 #5 P2 #2 C6 23 8 26 1 0 140.690 0.348 0.000 0.000 0.474
C1 P1 #1 C2 #8 C3 1 26 1 1 0 -170.643 0.026 0.000 0.000 0.450
C1 P1 #1 C2 #8 C4 1 26 1 1 0 -49.010 0.036 0.000 0.000 0.450
C1 P1 #1 C2 #8 C5 1 26 1 1 0 72.784 0.049 0.000 0.000 0.450
C1 P2 #2 C6 #12 C7 1 26 1 1 0 -49.010 0.036 0.000 0.000 0.450
C1 P2 #2 C6 #12 C8 1 26 1 1 0 72.783 0.049 0.000 0.000 0.450
C1 P2 #2 C6 #12 C9 1 26 1 1 0 -170.644 0.026 0.000 0.000 0.450
C2 P1 #1 C1 #7 H11 1 26 1 5 0 -20.884 0.328 0.000 0.000 0.450
C2 P1 #1 C1 #7 H12 1 26 1 5 0 -138.028 0.357 0.000 0.000 0.450
C3 C2 #8 C4 #10 H41 1 1 1 5 0 -179.479 0.000 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H42 1 1 1 5 0 58.346 0.031 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H43 1 1 1 5 0 -60.361 0.002 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H51 1 1 1 5 0 178.681 0.000 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H52 1 1 1 5 0 59.082 0.020 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H53 1 1 1 5 0 -60.554 -0.001 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H31 1 1 1 5 0 178.058 0.000 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H32 1 1 1 5 0 58.347 0.031 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H33 1 1 1 5 0 -61.221 -0.010 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H51 1 1 1 5 0 61.094 -0.009 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H52 1 1 1 5 0 -58.506 0.029 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H53 1 1 1 5 0 -178.142 0.000 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H31 1 1 1 5 0 60.350 0.002 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H32 1 1 1 5 0 -59.361 0.016 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H33 1 1 1 5 0 -178.929 0.000 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H41 1 1 1 5 0 -62.338 -0.025 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H42 1 1 1 5 0 175.487 0.001 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H43 1 1 1 5 0 56.779 0.056 0.639 -0.630 0.264
C6 P2 #2 C1 #7 H11 1 26 1 5 0 -138.033 0.357 0.000 0.000 0.450
C6 P2 #2 C1 #7 H12 1 26 1 5 0 -20.886 0.328 0.000 0.000 0.450
C7 C6 #12 C8 #14 H81 1 1 1 5 0 -178.142 0.000 0.639 -0.630 0.264
C7 C6 #12 C8 #14 H82 1 1 1 5 0 61.090 -0.009 0.639 -0.630 0.264
C7 C6 #12 C8 #14 H83 1 1 1 5 0 -58.508 0.029 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H91 1 1 1 5 0 178.058 0.000 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H92 1 1 1 5 0 58.346 0.031 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H93 1 1 1 5 0 -61.219 -0.010 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H71 1 1 1 5 0 -62.337 -0.025 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H72 1 1 1 5 0 175.488 0.001 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H73 1 1 1 5 0 56.783 0.055 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H91 1 1 1 5 0 60.348 0.002 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H92 1 1 1 5 0 -59.364 0.016 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H93 1 1 1 5 0 -178.929 0.000 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H71 1 1 1 5 0 -179.479 0.000 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H72 1 1 1 5 0 58.346 0.031 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H73 1 1 1 5 0 -60.360 0.002 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H81 1 1 1 5 0 -60.551 -0.001 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H82 1 1 1 5 0 178.681 0.000 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H83 1 1 1 5 0 59.082 0.020 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 9.5268
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
42.901 19.497 54.270 -34.773 22.723 0.681
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H2 #6 H1 #4 2.723 -0.020 0.013 -0.033 11.640 2.614 0.022
C1 #7 H1 #4 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033
C1 #7 H2 #6 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033
C2 #8 P2 #2 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119
C2 #8 N2 #5 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070
C3 #9 P2 #2 5.193 -0.060 0.010 -0.070 0.000 4.310 0.119
C3 #9 N1 #3 3.258 0.277 0.792 -0.516 0.000 3.984 0.070
C3 #9 N2 #5 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070
C3 #9 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068
C4 #10 P2 #2 3.776 0.048 0.612 -0.564 0.000 4.310 0.119
C4 #10 N1 #3 3.185 0.421 1.019 -0.597 0.000 3.984 0.070
C4 #10 N2 #5 3.386 0.110 0.513 -0.403 0.000 3.984 0.070
C4 #10 H2 #6 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033
C4 #10 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068
C5 #11 P2 #2 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119
C5 #11 N1 #3 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070
C5 #11 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068
C6 #12 P1 #1 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119
C6 #12 N1 #3 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070
C7 #13 P1 #1 3.776 0.048 0.612 -0.564 0.000 4.310 0.119
C7 #13 N1 #3 3.385 0.110 0.513 -0.403 0.000 3.984 0.070
C7 #13 H1 #4 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033
C7 #13 N2 #5 3.185 0.421 1.019 -0.597 0.000 3.984 0.070
C7 #13 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068
C8 #14 P1 #1 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119
C8 #14 N2 #5 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070
C8 #14 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068
C9 #15 P1 #1 5.194 -0.060 0.010 -0.070 0.000 4.310 0.119
C9 #15 N1 #3 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070
C9 #15 N2 #5 3.258 0.277 0.792 -0.516 0.000 3.984 0.070
C9 #15 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068
H11 #16 N1 #3 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028
H11 #16 N2 #5 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028
H11 #16 C2 #8 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H11 #16 C4 #10 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H11 #16 C5 #11 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H11 #16 C6 #12 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #17 N1 #3 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028
H12 #17 N2 #5 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028
H12 #17 C2 #8 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #17 C6 #12 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H12 #17 C7 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H12 #17 C8 #14 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H31 #18 P1 #1 2.946 0.997 1.647 -0.650 0.000 4.087 0.039
H31 #18 N1 #3 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028
H31 #18 C4 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H31 #18 C5 #11 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H32 #19 P1 #1 3.779 -0.026 0.105 -0.130 0.000 4.087 0.039
H32 #19 C4 #10 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H32 #19 C5 #11 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H33 #20 P1 #1 3.019 0.740 1.295 -0.555 0.000 4.087 0.039
H33 #20 N1 #3 2.884 0.218 0.481 -0.263 0.000 3.667 0.028
H33 #20 N2 #5 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028
H33 #20 C4 #10 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H33 #20 C5 #11 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #21 P1 #1 3.120 0.481 0.931 -0.451 0.000 4.087 0.039
H41 #21 P2 #2 3.269 0.233 0.567 -0.333 0.000 4.087 0.039
H41 #21 N1 #3 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028
H41 #21 N2 #5 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028
H41 #21 C1 #7 2.871 0.175 0.419 -0.243 0.000 3.599 0.028
H41 #21 C3 #9 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H41 #21 C5 #11 2.790 0.276 0.569 -0.293 0.000 3.599 0.028
H41 #21 H11 #16 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H42 #22 P1 #1 3.150 0.419 0.843 -0.424 0.000 4.087 0.039
H42 #22 P2 #2 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039
H42 #22 N1 #3 2.831 0.290 0.586 -0.297 0.000 3.667 0.028
H42 #22 N2 #5 2.867 0.240 0.514 -0.274 0.000 3.667 0.028
H42 #22 H2 #6 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H42 #22 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H42 #22 C3 #9 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H42 #22 C5 #11 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H42 #22 H32 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H42 #22 H33 #20 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H43 #23 P1 #1 3.855 -0.033 0.082 -0.115 0.000 4.087 0.039
H43 #23 C3 #9 2.744 0.350 0.675 -0.325 0.000 3.599 0.028
H43 #23 C5 #11 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H43 #23 H32 #19 2.521 0.035 0.160 -0.125 0.000 2.970 0.022
H43 #23 H33 #20 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H51 #24 P1 #1 3.020 0.738 1.292 -0.554 0.000 4.087 0.039
H51 #24 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028
H51 #24 C3 #9 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H51 #24 C4 #10 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H51 #24 H11 #16 2.339 0.166 0.369 -0.203 0.000 2.970 0.022
H51 #24 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H51 #24 H43 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H52 #25 P1 #1 3.777 -0.026 0.105 -0.131 0.000 4.087 0.039
H52 #25 C3 #9 2.733 0.370 0.705 -0.334 0.000 3.599 0.028
H52 #25 C4 #10 2.739 0.358 0.687 -0.329 0.000 3.599 0.028
H52 #25 H31 #18 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H52 #25 H32 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H52 #25 H41 #21 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H52 #25 H43 #23 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H53 #26 P1 #1 2.941 1.014 1.670 -0.656 0.000 4.087 0.039
H53 #26 C1 #7 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028
H53 #26 C3 #9 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H53 #26 C4 #10 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H53 #26 H31 #18 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H53 #26 H32 #19 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H71 #27 P1 #1 3.269 0.233 0.567 -0.333 0.000 4.087 0.039
H71 #27 P2 #2 3.120 0.481 0.931 -0.450 0.000 4.087 0.039
H71 #27 N1 #3 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028
H71 #27 N2 #5 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028
H71 #27 C1 #7 2.871 0.175 0.419 -0.244 0.000 3.599 0.028
H71 #27 C8 #14 2.790 0.276 0.569 -0.293 0.000 3.599 0.028
H71 #27 C9 #15 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H71 #27 H12 #17 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H72 #28 P1 #1 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039
H72 #28 P2 #2 3.150 0.419 0.843 -0.424 0.000 4.087 0.039
H72 #28 N1 #3 2.867 0.240 0.514 -0.274 0.000 3.667 0.028
H72 #28 H1 #4 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H72 #28 N2 #5 2.831 0.290 0.587 -0.297 0.000 3.667 0.028
H72 #28 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H72 #28 C8 #14 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H72 #28 C9 #15 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H73 #29 P2 #2 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039
H73 #29 C8 #14 2.718 0.399 0.744 -0.346 0.000 3.599 0.028
H73 #29 C9 #15 2.744 0.350 0.675 -0.325 0.000 3.599 0.028
H81 #30 P2 #2 2.942 1.014 1.670 -0.656 0.000 4.087 0.039
H81 #30 C1 #7 3.824 -0.025 0.013 -0.038 0.000 3.599 0.028
H81 #30 C7 #13 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H81 #30 C9 #15 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H82 #31 P2 #2 3.020 0.738 1.292 -0.554 0.000 4.087 0.039
H82 #31 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028
H82 #31 C7 #13 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H82 #31 C9 #15 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H82 #31 H12 #17 2.339 0.166 0.369 -0.203 0.000 2.970 0.022
H82 #31 H71 #27 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H82 #31 H73 #29 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H83 #32 P2 #2 3.778 -0.026 0.105 -0.131 0.000 4.087 0.039
H83 #32 C7 #13 2.739 0.358 0.687 -0.329 0.000 3.599 0.028
H83 #32 C9 #15 2.733 0.370 0.705 -0.334 0.000 3.599 0.028
H83 #32 H71 #27 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H83 #32 H73 #29 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H91 #33 P2 #2 2.946 0.996 1.646 -0.650 0.000 4.087 0.039
H91 #33 N2 #5 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028
H91 #33 C7 #13 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #33 C8 #14 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H91 #33 H81 #30 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H91 #33 H83 #32 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H92 #34 P2 #2 3.780 -0.026 0.105 -0.130 0.000 4.087 0.039
H92 #34 C7 #13 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H92 #34 C8 #14 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H92 #34 H72 #28 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H92 #34 H73 #29 2.521 0.035 0.160 -0.125 0.000 2.970 0.022
H92 #34 H81 #30 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H92 #34 H83 #32 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H93 #35 P2 #2 3.020 0.740 1.295 -0.555 0.000 4.087 0.039
H93 #35 N1 #3 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028
H93 #35 N2 #5 2.884 0.218 0.481 -0.263 0.000 3.667 0.028
H93 #35 C7 #13 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H93 #35 C8 #14 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H93 #35 H72 #28 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H93 #35 H73 #29 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115541
New Structure Name/Conformational Index: FACMIF
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
SUBRING 2 has 0 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 O1 #2 7 N1 #3 10 N2 #4 9
C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 2 C10 #14 2 H21 #15 5 H22 #16 5
H23 #17 5 H41 #18 5 H42 #19 5 H43 #20 5
H5 #21 5 H6 #22 5 H71 #23 5 H72 #24 5
H8 #25 5 H9 #26 5 H10 #27 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P O1 #2 O=CN N1 #3 NC=O N2 #4 N=C
C1 #5 C=ON C2 #6 CR C3 #7 C=N C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 C=C C10 #14 C=C H21 #15 HC H22 #16 HC
H23 #17 HC H41 #18 HC H42 #19 HC H43 #20 HC
H5 #21 HC H6 #22 HC H71 #23 HC H72 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.232 O1 #2 -0.570 N1 #3 -0.100 N2 #4 -0.512
C1 #5 0.569 C2 #6 0.061 C3 #7 0.328 C4 #8 0.061
C5 #9 0.228 C6 #10 0.138 C7 #11 0.000 C8 #12 0.305
C9 #13 -0.288 C10 #14 -0.288 H21 #15 0.000 H22 #16 0.000
H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000
H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H9 #26 0.150 H10 #27 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 H21 #15 0.000 H22 #16 0.000
H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000
H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.52254
Bond Stretching 6.25669
Angle Bending 32.28208
Out-of-Plane Bending 0.05006
Stretch-Bend -7.26355
Bond Torsion
Rotatable Bonds 1.79897
Ring Bonds -2.51138
Total Torsion -0.71241
Nonbonded
vdW Repulsion 41.73563
vdW Attraction -25.10675
Net vdW 16.62888
Electrostatic 29.28078
RMS gradient = 2.19E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #3 26 10 0 1.759 1.727 0.032 0.247 3.651
P1 #1 C5 #9 26 1 0 1.957 1.830 0.127 2.541 2.790
P1 #1 C8 #12 26 1 0 1.876 1.830 0.046 0.390 2.790
O1 #2 C1 #5 7 3 0 1.233 1.222 0.011 0.109 12.950
N1 #3 N2 #4 10 9 0 1.388 1.347 0.041 0.489 4.480
N1 #3 C1 #5 10 3 0 1.396 1.369 0.027 0.299 5.829
N2 #4 C3 #7 9 3 0 1.305 1.290 0.015 0.156 10.077
C1 #5 C2 #6 3 1 0 1.510 1.492 0.018 0.093 4.190
C2 #6 H21 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H22 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H23 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #7 C4 #8 3 1 0 1.498 1.492 0.006 0.011 4.190
C3 #7 C5 #9 3 1 0 1.525 1.492 0.033 0.308 4.190
C4 #8 H41 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #8 H42 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #8 H43 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #9 C6 #10 1 1 0 1.548 1.508 0.040 0.461 4.258
C5 #9 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 C7 #11 1 1 0 1.539 1.508 0.031 0.277 4.258
C6 #10 C10 #14 1 2 0 1.514 1.482 0.032 0.314 4.539
C6 #10 H6 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #11 C8 #12 1 1 0 1.530 1.508 0.022 0.147 4.258
C7 #11 H71 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #11 H72 #24 1 5 0 1.099 1.093 0.006 0.012 4.766
C8 #12 C9 #13 1 2 0 1.512 1.482 0.030 0.282 4.539
C8 #12 H8 #25 1 5 0 1.090 1.093 -0.003 0.004 4.766
C9 #13 C10 #14 2 2 0 1.346 1.333 0.013 0.112 9.505
C9 #13 H9 #26 2 5 0 1.082 1.083 -0.001 0.001 5.170
C10 #14 H10 #27 2 5 0 1.080 1.083 -0.003 0.003 5.170
TOTAL BOND STRAIN ENERGY = 6.2567
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 C5 10 26 1 0 88.379 102.175 -13.796 5.100 1.115
N1 P1 #1 C8 10 26 1 0 104.247 102.175 2.072 0.103 1.115
C5 P1 #1 C8 1 26 1 0 89.187 98.054 -8.867 1.986 1.085
P1 N1 #3 N2 26 10 9 0 117.021 123.206 -6.185 0.741 0.847
P1 N1 #3 C1 26 10 3 0 121.641 117.912 3.729 0.252 0.848
N2 N1 #3 C1 9 10 3 0 121.320 116.443 4.877 0.591 1.174
N1 N2 #4 C3 10 9 3 0 112.405 109.548 2.857 0.239 1.365
O1 C1 #5 N1 7 3 10 0 125.013 127.152 -2.139 0.092 0.907
O1 C1 #5 C2 7 3 1 0 120.396 124.410 -4.014 0.341 0.938
N1 C1 #5 C2 10 3 1 0 114.584 112.735 1.849 0.073 0.984
C1 C2 #6 H21 3 1 5 0 110.079 108.385 1.694 0.040 0.650
C1 C2 #6 H22 3 1 5 0 109.367 108.385 0.982 0.014 0.650
C1 C2 #6 H23 3 1 5 0 110.296 108.385 1.911 0.051 0.650
H21 C2 #6 H22 5 1 5 0 108.483 108.836 -0.353 0.001 0.516
H21 C2 #6 H23 5 1 5 0 110.376 108.836 1.540 0.027 0.516
H22 C2 #6 H23 5 1 5 0 108.191 108.836 -0.645 0.005 0.516
N2 C3 #7 C4 9 3 1 0 120.958 119.788 1.170 0.029 0.978
N2 C3 #7 C5 9 3 1 0 119.863 119.788 0.075 0.000 0.978
C4 C3 #7 C5 1 3 1 0 119.155 118.016 1.139 0.032 1.151
C3 C4 #8 H41 3 1 5 0 109.383 108.385 0.998 0.014 0.650
C3 C4 #8 H42 3 1 5 0 110.494 108.385 2.109 0.062 0.650
C3 C4 #8 H43 3 1 5 0 109.422 108.385 1.037 0.015 0.650
H41 C4 #8 H42 5 1 5 0 109.134 108.836 0.298 0.001 0.516
H41 C4 #8 H43 5 1 5 0 109.226 108.836 0.390 0.002 0.516
H42 C4 #8 H43 5 1 5 0 109.162 108.836 0.326 0.001 0.516
P1 C5 #9 C3 26 1 3 0 101.517 116.555 -15.038 4.064 0.742
P1 C5 #9 C6 26 1 1 0 102.901 109.879 -6.978 0.932 0.833
P1 C5 #9 H5 26 1 5 0 110.537 111.172 -0.635 0.004 0.466
C3 C5 #9 C6 3 1 1 0 113.808 107.517 6.291 0.645 0.777
C3 C5 #9 H5 3 1 5 0 111.782 108.385 3.397 0.161 0.650
C6 C5 #9 H5 1 1 5 0 114.993 110.549 4.444 0.267 0.636
C5 C6 #10 C7 1 1 1 0 106.515 109.608 -3.093 0.182 0.851
C5 C6 #10 C10 1 1 2 0 108.301 109.445 -1.144 0.021 0.736
C5 C6 #10 H6 1 1 5 0 114.839 110.549 4.290 0.249 0.636
C7 C6 #10 C10 1 1 2 0 98.875 109.445 -10.570 1.936 0.736
C7 C6 #10 H6 1 1 5 0 113.083 110.549 2.534 0.088 0.636
C10 C6 #10 H6 2 1 5 0 113.837 110.292 3.545 0.170 0.632
C6 C7 #11 C8 1 1 1 0 97.771 109.608 -11.837 2.830 0.851
C6 C7 #11 H71 1 1 5 0 113.889 110.549 3.340 0.152 0.636
C6 C7 #11 H72 1 1 5 0 111.728 110.549 1.179 0.019 0.636
C8 C7 #11 H71 1 1 5 0 114.337 110.549 3.788 0.195 0.636
C8 C7 #11 H72 1 1 5 0 111.679 110.549 1.130 0.018 0.636
H71 C7 #11 H72 5 1 5 0 107.368 108.836 -1.468 0.025 0.516
P1 C8 #12 C7 26 1 1 0 105.825 109.879 -4.054 0.309 0.833
P1 C8 #12 C9 26 1 2 0 99.079 99.065 0.014 0.000 1.029
P1 C8 #12 H8 26 1 5 0 118.151 111.172 6.979 0.473 0.466
C7 C8 #12 C9 1 1 2 0 99.150 109.445 -10.295 1.833 0.736
C7 C8 #12 H8 1 1 5 0 115.989 110.549 5.440 0.397 0.636
C9 C8 #12 H8 2 1 5 0 115.768 110.292 5.476 0.400 0.632
C8 C9 #13 C10 1 2 2 0 109.898 122.141 -12.243 2.397 0.672
C8 C9 #13 H9 1 2 5 0 124.272 120.108 4.164 0.165 0.446
C10 C9 #13 H9 2 2 5 0 125.819 121.004 4.815 0.263 0.535
C6 C10 #14 C9 1 2 2 0 107.234 122.141 -14.907 3.614 0.672
C6 C10 #14 H10 1 2 5 0 126.090 120.108 5.982 0.335 0.446
C9 C10 #14 H10 2 2 5 0 126.380 121.004 5.376 0.326 0.535
TOTAL ANGLE STRAIN ENERGY = 32.2821
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 C5 10 26 1 0 88.379 -13.796 0.032 -0.329 0.300
C5 P1 #1 N1 1 26 10 0 88.379 -13.796 0.127 -1.321 0.300
N1 P1 #1 C8 10 26 1 0 104.247 2.072 0.032 0.049 0.300
C8 P1 #1 N1 1 26 10 0 104.247 2.072 0.046 0.072 0.300
C5 P1 #1 C8 1 26 1 0 89.187 -8.867 0.127 -0.849 0.300
C8 P1 #1 C5 1 26 1 0 89.187 -8.867 0.046 -0.308 0.300
P1 N1 #3 N2 26 10 9 0 117.021 -6.185 0.032 -0.246 0.500
N2 N1 #3 P1 9 10 26 0 117.021 -6.185 0.041 -0.189 0.300
P1 N1 #3 C1 26 10 3 0 121.641 3.729 0.032 0.148 0.500
C1 N1 #3 P1 3 10 26 0 121.641 3.729 0.027 0.077 0.300
N2 N1 #3 C1 9 10 3 0 121.320 4.877 0.041 0.149 0.300
C1 N1 #3 N2 3 10 9 0 121.320 4.877 0.027 0.101 0.300
N1 N2 #4 C3 10 9 3 0 112.405 2.857 0.041 0.087 0.300
C3 N2 #4 N1 3 9 10 0 112.405 2.857 0.015 0.032 0.300
O1 C1 #5 N1 7 3 10 0 125.013 -2.139 0.011 -0.045 0.771
N1 C1 #5 O1 10 3 7 0 125.013 -2.139 0.027 -0.052 0.353
O1 C1 #5 C2 7 3 1 0 120.396 -4.014 0.011 -0.094 0.856
C2 C1 #5 O1 1 3 7 0 120.396 -4.014 0.018 -0.028 0.154
N1 C1 #5 C2 10 3 1 0 114.584 1.849 0.027 0.093 0.732
C2 C1 #5 N1 1 3 10 0 114.584 1.849 0.018 0.018 0.223
C1 C2 #6 H21 3 1 5 0 110.079 1.694 0.018 0.012 0.157
H21 C2 #6 C1 5 1 3 0 110.079 1.694 0.000 0.000 0.115
C1 C2 #6 H22 3 1 5 0 109.367 0.982 0.018 0.007 0.157
H22 C2 #6 C1 5 1 3 0 109.367 0.982 0.001 0.000 0.115
C1 C2 #6 H23 3 1 5 0 110.296 1.911 0.018 0.013 0.157
H23 C2 #6 C1 5 1 3 0 110.296 1.911 0.000 0.000 0.115
H21 C2 #6 H22 5 1 5 0 108.483 -0.353 0.000 0.000 0.115
H22 C2 #6 H21 5 1 5 0 108.483 -0.353 0.001 0.000 0.115
H21 C2 #6 H23 5 1 5 0 110.376 1.540 0.000 0.000 0.115
H23 C2 #6 H21 5 1 5 0 110.376 1.540 0.000 0.000 0.115
H22 C2 #6 H23 5 1 5 0 108.191 -0.645 0.001 0.000 0.115
H23 C2 #6 H22 5 1 5 0 108.191 -0.645 0.000 0.000 0.115
N2 C3 #7 C4 9 3 1 0 120.958 1.170 0.015 0.013 0.300
C4 C3 #7 N2 1 3 9 0 120.958 1.170 0.006 0.005 0.300
N2 C3 #7 C5 9 3 1 0 119.863 0.075 0.015 0.001 0.300
C5 C3 #7 N2 1 3 9 0 119.863 0.075 0.033 0.002 0.300
C4 C3 #7 C5 1 3 1 0 119.155 1.139 0.006 0.006 0.358
C5 C3 #7 C4 1 3 1 0 119.155 1.139 0.033 0.034 0.358
C3 C4 #8 H41 3 1 5 0 109.383 0.998 0.006 0.002 0.157
H41 C4 #8 C3 5 1 3 0 109.383 0.998 0.000 0.000 0.115
C3 C4 #8 H42 3 1 5 0 110.494 2.109 0.006 0.005 0.157
H42 C4 #8 C3 5 1 3 0 110.494 2.109 0.000 0.000 0.115
C3 C4 #8 H43 3 1 5 0 109.422 1.037 0.006 0.002 0.157
H43 C4 #8 C3 5 1 3 0 109.422 1.037 0.000 0.000 0.115
H41 C4 #8 H42 5 1 5 0 109.134 0.298 0.000 0.000 0.115
H42 C4 #8 H41 5 1 5 0 109.134 0.298 0.000 0.000 0.115
H41 C4 #8 H43 5 1 5 0 109.226 0.390 0.000 0.000 0.115
H43 C4 #8 H41 5 1 5 0 109.226 0.390 0.000 0.000 0.115
H42 C4 #8 H43 5 1 5 0 109.162 0.326 0.000 0.000 0.115
H43 C4 #8 H42 5 1 5 0 109.162 0.326 0.000 0.000 0.115
P1 C5 #9 C3 26 1 3 0 101.517 -15.038 0.127 -2.401 0.500
C3 C5 #9 P1 3 1 26 0 101.517 -15.038 0.033 -0.374 0.300
P1 C5 #9 C6 26 1 1 0 102.901 -6.978 0.127 -1.114 0.500
C6 C5 #9 P1 1 1 26 0 102.901 -6.978 0.040 -0.212 0.300
P1 C5 #9 H5 26 1 5 0 110.537 -0.635 0.127 -0.071 0.350
H5 C5 #9 P1 5 1 26 0 110.537 -0.635 0.000 0.000 0.050
C3 C5 #9 C6 3 1 1 0 113.808 6.291 0.033 0.048 0.092
C6 C5 #9 C3 1 1 3 0 113.808 6.291 0.040 0.135 0.211
C3 C5 #9 H5 3 1 5 0 111.782 3.397 0.033 0.044 0.157
H5 C5 #9 C3 5 1 3 0 111.782 3.397 0.000 0.000 0.115
C6 C5 #9 H5 1 1 5 0 114.993 4.444 0.040 0.102 0.227
H5 C5 #9 C6 5 1 1 0 114.993 4.444 0.000 0.000 0.070
C5 C6 #10 C7 1 1 1 0 106.515 -3.093 0.040 -0.065 0.206
C7 C6 #10 C5 1 1 1 0 106.515 -3.093 0.031 -0.050 0.206
C5 C6 #10 C10 1 1 2 0 108.301 -1.144 0.040 -0.016 0.136
C10 C6 #10 C5 2 1 1 0 108.301 -1.144 0.032 -0.018 0.197
C5 C6 #10 H6 1 1 5 0 114.839 4.290 0.040 0.099 0.227
H6 C6 #10 C5 5 1 1 0 114.839 4.290 -0.001 -0.001 0.070
C7 C6 #10 C10 1 1 2 0 98.875 -10.570 0.031 -0.112 0.136
C10 C6 #10 C7 2 1 1 0 98.875 -10.570 0.032 -0.167 0.197
C7 C6 #10 H6 1 1 5 0 113.083 2.534 0.031 0.045 0.227
H6 C6 #10 C7 5 1 1 0 113.083 2.534 -0.001 0.000 0.070
C10 C6 #10 H6 2 1 5 0 113.837 3.545 0.032 0.067 0.234
H6 C6 #10 C10 5 1 2 0 113.837 3.545 -0.001 -0.001 0.088
C6 C7 #11 C8 1 1 1 0 97.771 -11.837 0.031 -0.190 0.206
C8 C7 #11 C6 1 1 1 0 97.771 -11.837 0.022 -0.137 0.206
C6 C7 #11 H71 1 1 5 0 113.889 3.340 0.031 0.059 0.227
H71 C7 #11 C6 5 1 1 0 113.889 3.340 0.001 0.001 0.070
C6 C7 #11 H72 1 1 5 0 111.728 1.179 0.031 0.021 0.227
H72 C7 #11 C6 5 1 1 0 111.728 1.179 0.006 0.001 0.070
C8 C7 #11 H71 1 1 5 0 114.337 3.788 0.022 0.048 0.227
H71 C7 #11 C8 5 1 1 0 114.337 3.788 0.001 0.001 0.070
C8 C7 #11 H72 1 1 5 0 111.679 1.130 0.022 0.014 0.227
H72 C7 #11 C8 5 1 1 0 111.679 1.130 0.006 0.001 0.070
H71 C7 #11 H72 5 1 5 0 107.368 -1.468 0.001 -0.001 0.115
H72 C7 #11 H71 5 1 5 0 107.368 -1.468 0.006 -0.003 0.115
P1 C8 #12 C7 26 1 1 0 105.825 -4.054 0.046 -0.235 0.500
C7 C8 #12 P1 1 1 26 0 105.825 -4.054 0.022 -0.068 0.300
P1 C8 #12 C9 26 1 2 0 99.079 0.014 0.046 0.001 0.500
C9 C8 #12 P1 2 1 26 0 99.079 0.014 0.030 0.000 0.300
P1 C8 #12 H8 26 1 5 0 118.151 6.979 0.046 0.283 0.350
H8 C8 #12 P1 5 1 26 0 118.151 6.979 -0.003 -0.003 0.050
C7 C8 #12 C9 1 1 2 0 99.150 -10.295 0.022 -0.079 0.136
C9 C8 #12 C7 2 1 1 0 99.150 -10.295 0.030 -0.154 0.197
C7 C8 #12 H8 1 1 5 0 115.989 5.440 0.022 0.069 0.227
H8 C8 #12 C7 5 1 1 0 115.989 5.440 -0.003 -0.003 0.070
C9 C8 #12 H8 2 1 5 0 115.768 5.476 0.030 0.098 0.234
H8 C8 #12 C9 5 1 2 0 115.768 5.476 -0.003 -0.004 0.088
C8 C9 #13 C10 1 2 2 0 109.898 -12.243 0.030 -0.189 0.203
C10 C9 #13 C8 2 2 1 0 109.898 -12.243 0.013 -0.083 0.207
C8 C9 #13 H9 1 2 5 0 124.272 4.164 0.030 0.068 0.215
H9 C9 #13 C8 5 2 1 0 124.272 4.164 -0.001 -0.002 0.128
C10 C9 #13 H9 2 2 5 0 125.819 4.815 0.013 0.032 0.207
H9 C9 #13 C10 5 2 2 0 125.819 4.815 -0.001 -0.003 0.157
C6 C10 #14 C9 1 2 2 0 107.234 -14.907 0.032 -0.243 0.203
C9 C10 #14 C6 2 2 1 0 107.234 -14.907 0.013 -0.101 0.207
C6 C10 #14 H10 1 2 5 0 126.090 5.982 0.032 0.103 0.215
H10 C10 #14 C6 5 2 1 0 126.090 5.982 -0.003 -0.006 0.128
C9 C10 #14 H10 2 2 5 0 126.380 5.376 0.013 0.036 0.207
H10 C10 #14 C9 5 2 2 0 126.380 5.376 -0.003 -0.006 0.157
TOTAL STRETCH-BEND STRAIN ENERGY = -7.2635
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 C5 C8 #12 10 26 1 1 75.699 0.000 0.000
N1 P1 C8 C5 #9 10 26 1 1 -87.953 0.000 0.000
C5 P1 C8 N1 #3 1 26 1 10 75.632 0.000 0.000
P1 N1 N2 C1 #5 26 10 9 3 -1.322 -0.001 -0.020
P1 N1 C1 N2 #4 26 10 3 9 1.383 -0.001 -0.020
N2 N1 C1 P1 #1 9 10 3 26 -1.378 -0.001 -0.020
O1 C1 N1 C2 #6 7 3 10 1 -0.897 0.002 0.129
O1 C1 C2 N1 #3 7 3 1 10 0.852 0.002 0.129
N1 C1 C2 O1 #2 10 3 1 7 -0.808 0.002 0.129
N2 C3 C4 C5 #9 9 3 1 1 1.566 0.007 0.130
N2 C3 C5 C4 #8 9 3 1 1 -1.548 0.007 0.130
C4 C3 C5 N2 #4 1 3 1 9 1.537 0.007 0.130
C8 C9 C10 H9 #26 1 2 2 5 0.901 0.000 0.013
C8 C9 H9 C10 #14 1 2 5 2 -1.025 0.000 0.013
C10 C9 H9 C8 #12 2 2 5 1 1.045 0.000 0.013
C6 C10 C9 H10 #27 1 2 2 5 4.795 0.007 0.013
C6 C10 H10 C9 #13 1 2 5 2 -5.669 0.009 0.013
C9 C10 H10 C6 #10 2 2 5 1 5.691 0.009 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0501
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 N2 #4 C3 26 10 9 3 0 5.065 0.047 0.000 6.000 0.000
P1 N1 #3 C1 #5 O1 26 10 3 7 0 -2.591 0.012 0.000 6.000 0.000
P1 N1 #3 C1 #5 C2 26 10 3 1 0 178.395 0.005 0.000 6.000 0.000
P1 C5 #9 C3 #7 N2 26 1 3 9 5 -7.347 0.000 0.000 0.000 0.000
P1 C5 #9 C3 #7 C4 26 1 3 1 0 174.426 0.012 0.000 0.000 0.550
P1 C5 #9 C6 #10 C7 26 1 1 1 5 40.846 0.180 0.200 -0.800 1.500
P1 C5 #9 C6 #10 C10 26 1 1 2 0 -64.672 0.004 0.000 0.000 0.300
P1 C5 #9 C6 #10 H6 26 1 1 5 0 166.853 0.034 0.000 0.000 0.300
P1 C8 #12 C7 #11 C6 26 1 1 1 5 56.161 -0.381 0.200 -0.800 1.500
P1 C8 #12 C7 #11 H71 26 1 1 5 0 -64.524 0.004 0.000 0.000 0.300
P1 C8 #12 C7 #11 H72 26 1 1 5 0 173.311 0.009 0.000 0.000 0.300
P1 C8 #12 C9 #13 C10 26 1 2 2 0 -80.721 -0.173 0.000 0.000 -0.650
P1 C8 #12 C9 #13 H9 26 1 2 5 0 100.370 0.000 0.000 0.000 0.000
O1 C1 #5 N1 #3 N2 7 3 10 9 0 175.790 0.032 0.000 6.000 0.000
O1 C1 #5 C2 #6 H21 7 3 1 5 0 -115.016 -0.662 0.659 -1.407 0.308
O1 C1 #5 C2 #6 H22 7 3 1 5 0 4.079 0.956 0.659 -1.407 0.308
O1 C1 #5 C2 #6 H23 7 3 1 5 0 122.949 -0.534 0.659 -1.407 0.308
N1 P1 #1 C5 #9 C3 10 26 1 3 5 7.614 0.361 0.000 0.000 0.376
N1 P1 #1 C5 #9 C6 10 26 1 1 0 -110.375 0.422 0.000 0.000 0.450
N1 P1 #1 C5 #9 H5 10 26 1 5 0 126.348 0.438 0.000 0.000 0.450
N1 P1 #1 C8 #12 C7 10 26 1 1 0 58.510 0.001 0.000 0.000 0.450
N1 P1 #1 C8 #12 C9 10 26 1 2 0 160.790 0.105 0.000 0.000 0.450
N1 P1 #1 C8 #12 H8 10 26 1 5 0 -73.421 0.053 0.000 0.000 0.450
N1 N2 #4 C3 #7 C4 10 9 3 1 0 -179.461 0.001 0.000 16.000 0.000
N1 N2 #4 C3 #7 C5 10 9 3 1 5 2.345 0.020 0.000 12.000 0.000
N1 C1 #5 C2 #6 H21 10 3 1 5 0 64.048 0.265 -0.412 0.693 0.087
N1 C1 #5 C2 #6 H22 10 3 1 5 0 -176.857 0.002 -0.412 0.693 0.087
N1 C1 #5 C2 #6 H23 10 3 1 5 0 -57.988 0.183 -0.412 0.693 0.087
N2 N1 #3 P1 #1 C5 9 10 26 1 5 -7.840 0.000 0.000 0.000 0.000
N2 N1 #3 P1 #1 C8 9 10 26 1 0 -96.589 0.000 0.000 0.000 0.000
N2 N1 #3 C1 #5 C2 9 10 3 1 0 -3.224 0.019 0.000 6.000 0.000
N2 C3 #7 C4 #8 H41 9 3 1 5 0 -111.370 0.632 0.000 0.400 0.300
N2 C3 #7 C4 #8 H42 9 3 1 5 0 8.792 0.294 0.000 0.400 0.300
N2 C3 #7 C4 #8 H43 9 3 1 5 0 129.014 0.525 0.000 0.400 0.300
N2 C3 #7 C5 #9 C6 9 3 1 1 0 102.466 0.622 0.000 0.400 0.300
N2 C3 #7 C5 #9 H5 9 3 1 5 0 -125.186 0.562 0.000 0.400 0.300
C1 N1 #3 P1 #1 C5 3 10 26 1 0 170.608 0.000 0.000 0.000 0.000
C1 N1 #3 P1 #1 C8 3 10 26 1 0 81.859 0.000 0.000 0.000 0.000
C1 N1 #3 N2 #4 C3 3 10 9 3 0 -173.388 0.080 0.000 6.000 0.000
C3 C5 #9 P1 #1 C8 3 1 26 1 0 111.892 0.430 0.000 0.000 0.450
C3 C5 #9 C6 #10 C7 3 1 1 1 0 -68.116 -0.083 0.066 -0.156 0.143
C3 C5 #9 C6 #10 C10 3 1 1 2 0 -173.635 0.008 0.000 0.000 0.300
C3 C5 #9 C6 #10 H6 3 1 1 5 0 57.890 -0.154 -0.256 0.058 0.000
C4 C3 #7 C5 #9 C6 1 3 1 1 0 -75.761 0.318 0.103 0.177 0.545
C4 C3 #7 C5 #9 H5 1 3 1 5 0 56.587 0.007 -0.073 0.085 0.531
C5 P1 #1 C8 #12 C7 1 26 1 1 5 -29.611 0.192 0.000 0.000 0.376
C5 P1 #1 C8 #12 C9 1 26 1 2 0 72.668 0.048 0.000 0.000 0.450
C5 P1 #1 C8 #12 H8 1 26 1 5 0 -161.542 0.097 0.000 0.000 0.450
C5 C3 #7 C4 #8 H41 1 3 1 5 0 66.837 0.038 -0.073 0.085 0.531
C5 C3 #7 C4 #8 H42 1 3 1 5 0 -173.000 0.019 -0.073 0.085 0.531
C5 C3 #7 C4 #8 H43 1 3 1 5 0 -52.779 0.014 -0.073 0.085 0.531
C5 C6 #10 C7 #11 C8 1 1 1 1 5 -63.112 -0.323 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H71 1 1 1 5 0 57.909 0.038 0.639 -0.630 0.264
C5 C6 #10 C7 #11 H72 1 1 1 5 0 179.776 0.000 0.639 -0.630 0.264
C5 C6 #10 C10 #14 C9 1 1 2 2 0 76.304 -0.155 -0.494 0.274 -0.630
C5 C6 #10 C10 #14 H10 1 1 2 5 0 -97.759 0.282 0.075 0.000 0.358
C6 C5 #9 P1 #1 C8 1 1 26 1 5 -6.097 0.367 0.000 0.000 0.376
C6 C7 #11 C8 #12 C9 1 1 1 2 5 -46.066 -0.055 0.200 -0.800 1.500
C6 C7 #11 C8 #12 H8 1 1 1 5 0 -170.703 0.003 0.639 -0.630 0.264
C6 C10 #14 C9 #13 C8 1 2 2 1 5 4.775 0.083 0.000 12.000 0.000
C6 C10 #14 C9 #13 H9 1 2 2 5 0 -176.337 0.049 0.000 12.000 0.000
C7 C6 #10 C5 #9 H5 1 1 1 5 0 161.102 0.011 0.639 -0.630 0.264
C7 C6 #10 C10 #14 C9 1 1 2 2 5 -34.470 -0.250 0.000 0.000 -0.650
C7 C6 #10 C10 #14 H10 1 1 2 5 0 151.467 0.170 0.075 0.000 0.358
C7 C8 #12 C9 #13 C10 1 1 2 2 5 27.065 -0.375 0.000 0.000 -0.650
C7 C8 #12 C9 #13 H9 1 1 2 5 0 -151.844 0.166 0.075 0.000 0.358
C8 P1 #1 C5 #9 H5 1 26 1 5 0 -129.374 0.423 0.000 0.000 0.450
C8 C7 #11 C6 #10 C10 1 1 1 2 5 49.085 -0.172 0.200 -0.800 1.500
C8 C7 #11 C6 #10 H6 1 1 1 5 0 169.828 0.004 0.639 -0.630 0.264
C8 C9 #13 C10 #14 H10 1 2 2 5 0 178.816 0.005 0.000 12.000 0.000
C9 C8 #12 C7 #11 H71 2 1 1 5 0 -166.750 -0.001 0.321 -0.411 0.144
C9 C8 #12 C7 #11 H72 2 1 1 5 0 71.084 -0.143 0.321 -0.411 0.144
C9 C10 #14 C6 #10 H6 2 2 1 5 0 -154.656 -0.254 0.501 -0.410 -0.535
C10 C6 #10 C5 #9 H5 2 1 1 5 0 55.583 -0.027 0.321 -0.411 0.144
C10 C6 #10 C7 #11 H71 2 1 1 5 0 170.106 0.000 0.321 -0.411 0.144
C10 C6 #10 C7 #11 H72 2 1 1 5 0 -68.027 -0.127 0.321 -0.411 0.144
C10 C9 #13 C8 #12 H8 2 2 1 5 0 151.857 -0.303 0.501 -0.410 -0.535
H5 C5 #9 C6 #10 H6 5 1 1 5 0 -72.891 -1.048 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H71 5 1 1 5 0 -69.151 -1.000 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H72 5 1 1 5 0 52.716 -0.638 0.284 -1.386 0.314
H6 C6 #10 C10 #14 H10 5 1 2 5 0 31.280 -0.449 -0.523 -0.228 0.208
H71 C7 #11 C8 #12 H8 5 1 1 5 0 68.612 -0.992 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H8 5 1 1 5 0 -53.554 -0.662 0.284 -1.386 0.314
H8 C8 #12 C9 #13 H9 5 1 2 5 0 -27.052 -0.422 -0.523 -0.228 0.208
H9 C9 #13 C10 #14 H10 5 2 2 5 0 -2.296 0.019 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.7124
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts ( |
