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OPTIMOL: Molecular and Macromolecular Optimization Package 19-May-98 09:00:08
SGI double-precision version ... Updated 5/6/98
SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
MMFF FORCE FIELD being read in ...
Parameters are being taken from /.../merck.com/fs/product/IRIX/6.2/macromodel5.
99 ATOM-TYPE DEFINITIONS READ FROM /.../merck.com/fs/product/IRIX/6.2/macromo
95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
102 MMFF HYDROGEN 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.ffd
INPUT FILE: MMFF94.ffd
Subject Molecule:
AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY 981051405
Structure Name: AGLYSL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR
H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR
O5 #9 OC=O O6 #10 O=CO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23
H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8
O5 #9 6 O6 #10 7
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000
O5 #9 0.000 O6 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360
H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990
O5 #9 -0.650 O6 #10 -0.570
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.87431
Bond Stretching 0.55684
Angle Bending 1.38460
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24423
Bond Torsion
Rotatable Bonds -4.71331
Ring Bonds 0.00000
Total Torsion -4.71331
Nonbonded
vdW Repulsion 6.39004
vdW Attraction -3.60352
Net vdW 2.78652
Electrostatic 26.61543
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 3 0 1.528 1.492 0.036 0.373 4.190
C1 #1 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 H6 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 N1 #8 1 8 0 1.471 1.451 0.020 0.146 5.084
C2 #2 O5 #9 3 6 0 1.354 1.355 -0.001 0.001 5.801
C2 #2 O6 #10 3 7 0 1.223 1.222 0.001 0.001 12.950
H1 #3 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403
TOTAL BOND STRAIN ENERGY = 0.5568
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 108.385 0.442 0.003 0.650
C2 C1 #1 H6 3 1 5 0 108.828 108.385 0.443 0.003 0.650
C2 C1 #1 N1 3 1 8 0 111.374 105.837 5.537 0.773 1.197
H5 C1 #1 H6 5 1 5 0 109.727 108.836 0.891 0.009 0.516
H5 C1 #1 N1 5 1 8 0 109.034 110.297 -1.263 0.023 0.653
H6 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653
C1 C2 #2 O5 1 3 6 0 112.959 109.716 3.243 0.235 1.043
C1 C2 #2 O6 1 3 7 0 124.631 124.410 0.221 0.001 0.938
O5 C2 #2 O6 6 3 7 0 122.410 124.425 -2.015 0.104 1.155
C1 N1 #8 H1 1 8 23 0 107.949 109.062 -1.113 0.021 0.763
C1 N1 #8 H3 1 8 23 0 107.948 109.062 -1.114 0.021 0.763
H1 N1 #8 H3 23 8 23 0 103.023 105.998 -2.975 0.118 0.595
C2 O5 #9 H7 3 6 24 0 113.956 111.948 2.008 0.051 0.583
TOTAL ANGLE STRAIN ENERGY = 1.3846
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 0.442 0.036 0.006 0.157
H5 C1 #1 C2 5 1 3 0 108.827 0.442 0.001 0.000 0.115
C2 C1 #1 H6 3 1 5 0 108.828 0.443 0.036 0.006 0.157
H6 C1 #1 C2 5 1 3 0 108.828 0.443 0.001 0.000 0.115
C2 C1 #1 N1 3 1 8 0 111.374 5.537 0.036 0.152 0.300
N1 C1 #1 C2 8 1 3 0 111.374 5.537 0.020 0.085 0.300
H5 C1 #1 H6 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H6 C1 #1 H5 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H5 C1 #1 N1 5 1 8 0 109.034 -1.263 0.001 0.000 0.027
N1 C1 #1 H5 8 1 5 0 109.034 -1.263 0.020 -0.023 0.358
H6 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027
N1 C1 #1 H6 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358
C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.036 0.100 0.338
O5 C2 #2 C1 6 3 1 0 112.959 3.243 -0.001 -0.008 0.732
C1 C2 #2 O6 1 3 7 0 124.631 0.221 0.036 0.003 0.154
O6 C2 #2 C1 7 3 1 0 124.631 0.221 0.001 0.001 0.856
O5 C2 #2 O6 6 3 7 0 122.410 -2.015 -0.001 0.003 0.494
O6 C2 #2 O5 7 3 6 0 122.410 -2.015 0.001 -0.003 0.578
C1 N1 #8 H1 1 8 23 0 107.949 -1.113 0.020 -0.018 0.309
H1 N1 #8 C1 23 8 1 0 107.949 -1.113 0.005 -0.002 0.135
C1 N1 #8 H3 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H3 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135
H1 N1 #8 H3 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
H3 N1 #8 H1 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
C2 O5 #9 H7 3 6 24 0 113.956 2.008 -0.001 -0.002 0.215
H7 O5 #9 C2 24 6 3 0 113.956 2.008 -0.005 -0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 O5 O6 #10 1 3 6 7 0.000 0.000 0.141
C1 C2 O6 O5 #9 1 3 7 6 0.000 0.000 0.141
O5 C2 O6 C1 #1 6 3 7 1 0.000 0.000 0.141
C1 N1 H1 H3 #4 1 8 23 23 62.844 0.000 0.000
C1 N1 H3 H1 #3 1 8 23 23 -62.843 0.000 0.000
H1 N1 H3 C1 #1 23 8 23 1 60.320 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 O5 #9 H7 1 3 6 24 0 -0.002 -1.711 -1.166 5.078 -0.545
C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.362 -0.196 0.000 -0.300 0.500
C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.364 -0.196 0.000 -0.300 0.500
H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.744 -0.463 -0.152 -0.440 0.357
H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.744 -0.463 -0.152 -0.440 0.357
H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.769 -0.466 0.000 -0.624 0.330
H5 C1 #1 C2 #2 O6 5 1 3 7 0 120.229 -0.579 0.659 -1.407 0.308
H6 C1 #1 C2 #2 O5 5 1 3 6 0 59.770 -0.466 0.000 -0.624 0.330
H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.231 -0.579 0.659 -1.407 0.308
H7 O5 #9 C2 #2 O6 24 6 3 7 0 180.000 0.000 1.662 6.152 -0.058
N1 C1 #1 C2 #2 O5 8 1 3 6 0 -179.998 0.000 0.000 0.400 0.300
N1 C1 #1 C2 #2 O6 8 1 3 7 0 0.000 0.400 0.000 0.400 0.400
TOTAL TORSION STRAIN ENERGY = -4.7133
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.689 2.787 6.390 -3.604 26.615 -4.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #3 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H3 #4 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H5 #5 H1 #3 2.399 0.023 0.136 -0.114 0.000 2.792 0.021
H5 #5 H3 #4 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H1 #3 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H3 #4 2.399 0.023 0.136 -0.113 0.000 2.792 0.021
H7 #7 C1 #1 2.402 0.685 1.177 -0.492 16.809 3.276 0.033
H7 #7 H5 #5 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #7 H6 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
O5 #9 H5 #5 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 H6 #6 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 N1 #8 3.684 -0.065 0.112 -0.176 42.926 3.827 0.069
O6 #10 H5 #5 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 H6 #6 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 N1 #8 2.784 1.431 2.445 -1.014 49.597 3.805 0.067
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # obey
Enter the name of the file to be OBEYed: # ANAL.OBY
OBEY FILE: ANAL.OBY
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 981051405
New Structure Name/Conformational Index: AMHTAR01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR
O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR
C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC
H3 #13 HOR H4 #14 HOR H5 #15 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6
O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1
C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5
H3 #13 21 H4 #14 21 H5 #15 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680
O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341
C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000
H3 #13 0.400 H4 #14 0.400 H5 #15 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.18012
Bond Stretching 1.56436
Angle Bending 6.83462
Out-of-Plane Bending 0.22449
Stretch-Bend 0.52836
Bond Torsion
Rotatable Bonds 1.71146
Ring Bonds 0.00000
Total Torsion 1.71146
Nonbonded
vdW Repulsion 22.39411
vdW Attraction -12.61472
Net vdW 9.77939
Electrostatic 45.53744
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 6 3 0 1.356 1.355 0.001 0.000 5.801
O1 #1 H5 #15 6 24 0 0.978 0.981 -0.003 0.005 7.403
O2 #2 C1 #7 7 3 0 1.223 1.222 0.001 0.002 12.950
O3 #3 C2 #8 6 1 0 1.433 1.418 0.015 0.077 5.047
O3 #3 H3 #13 6 21 0 0.984 0.972 0.012 0.073 7.794
O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.373 5.047
O4 #4 H4 #14 6 21 0 0.987 0.972 0.015 0.117 7.794
O5 #5 C4 #10 32 41 0 1.262 1.261 0.001 0.001 9.756
O6 #6 C4 #10 32 41 0 1.269 1.261 0.008 0.043 9.756
C1 #7 C2 #8 3 1 0 1.527 1.492 0.035 0.348 4.190
C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.131 4.258
C2 #8 H1 #11 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #9 C4 #10 1 41 0 1.549 1.510 0.039 0.385 3.830
C3 #9 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.5644
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 111.948 -10.195 1.423 0.583
C2 O3 #3 H3 1 6 21 0 103.389 106.503 -3.114 0.172 0.793
C3 O4 #4 H4 1 6 21 0 102.116 106.503 -4.387 0.345 0.793
O1 C1 #7 O2 6 3 7 0 118.212 124.425 -6.213 1.020 1.155
O1 C1 #7 C2 6 3 1 0 113.156 109.716 3.440 0.264 1.043
O2 C1 #7 C2 7 3 1 0 128.501 124.410 4.091 0.334 0.938
O3 C2 #8 C1 6 1 3 0 111.830 104.112 7.718 0.652 0.528
O3 C2 #8 C3 6 1 1 0 112.063 108.133 3.930 0.327 0.992
O3 C2 #8 H1 6 1 5 0 106.123 108.577 -2.454 0.105 0.781
C1 C2 #8 C3 3 1 1 0 110.349 107.517 2.832 0.134 0.777
C1 C2 #8 H1 3 1 5 0 105.559 108.385 -2.826 0.116 0.650
C3 C2 #8 H1 1 1 5 0 110.641 110.549 0.092 0.000 0.636
O4 C3 #9 C2 6 1 1 0 112.678 108.133 4.545 0.435 0.992
O4 C3 #9 C4 6 1 41 0 108.504 106.467 2.037 0.120 1.333
O4 C3 #9 H2 6 1 5 0 106.428 108.577 -2.149 0.080 0.781
C2 C3 #9 C4 1 1 41 0 111.158 98.422 12.736 1.069 0.330
C2 C3 #9 H2 1 1 5 0 110.661 110.549 0.112 0.000 0.636
C4 C3 #9 H2 41 1 5 0 107.147 108.904 -1.757 0.036 0.525
O5 C4 #10 O6 32 41 32 0 129.868 130.600 -0.732 0.014 1.181
O5 C4 #10 C3 32 41 1 0 116.884 114.689 2.195 0.126 1.209
O6 C4 #10 C3 32 41 1 0 113.159 114.689 -1.530 0.063 1.209
TOTAL ANGLE STRAIN ENERGY = 6.8346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 -10.195 0.001 -0.006 0.215
H5 O1 #1 C1 24 6 3 0 101.753 -10.195 -0.003 0.005 0.064
C2 O3 #3 H3 1 6 21 0 103.389 -3.114 0.015 -0.030 0.256
H3 O3 #3 C2 21 6 1 0 103.389 -3.114 0.012 -0.013 0.143
C3 O4 #4 H4 1 6 21 0 102.116 -4.387 0.033 -0.093 0.256
H4 O4 #4 C3 21 6 1 0 102.116 -4.387 0.015 -0.023 0.143
O1 C1 #7 O2 6 3 7 0 118.212 -6.213 0.001 -0.008 0.494
O2 C1 #7 O1 7 3 6 0 118.212 -6.213 0.001 -0.012 0.578
O1 C1 #7 C2 6 3 1 0 113.156 3.440 0.001 0.006 0.732
C2 C1 #7 O1 1 3 6 0 113.156 3.440 0.035 0.103 0.338
O2 C1 #7 C2 7 3 1 0 128.501 4.091 0.001 0.011 0.856
C2 C1 #7 O2 1 3 7 0 128.501 4.091 0.035 0.056 0.154
O3 C2 #8 C1 6 1 3 0 111.830 7.718 0.015 0.131 0.456
C1 C2 #8 O3 3 1 6 0 111.830 7.718 0.035 -0.025 -0.036
O3 C2 #8 C3 6 1 1 0 112.063 3.930 0.015 0.061 0.417
C3 C2 #8 O3 1 1 6 0 112.063 3.930 0.021 0.036 0.173
O3 C2 #8 H1 6 1 5 0 106.123 -2.454 0.015 -0.040 0.436
H1 C2 #8 O3 5 1 6 0 106.123 -2.454 0.005 0.000 0.013
C1 C2 #8 C3 3 1 1 0 110.349 2.832 0.035 0.023 0.092
C3 C2 #8 C1 1 1 3 0 110.349 2.832 0.021 0.032 0.211
C1 C2 #8 H1 3 1 5 0 105.559 -2.826 0.035 -0.039 0.157
H1 C2 #8 C1 5 1 3 0 105.559 -2.826 0.005 -0.004 0.115
C3 C2 #8 H1 1 1 5 0 110.641 0.092 0.021 0.001 0.227
H1 C2 #8 C3 5 1 1 0 110.641 0.092 0.005 0.000 0.070
O4 C3 #9 C2 6 1 1 0 112.678 4.545 0.033 0.158 0.417
C2 C3 #9 O4 1 1 6 0 112.678 4.545 0.021 0.042 0.173
O4 C3 #9 C4 6 1 41 0 108.504 2.037 0.033 0.051 0.300
C4 C3 #9 O4 41 1 6 0 108.504 2.037 0.039 0.060 0.300
O4 C3 #9 H2 6 1 5 0 106.428 -2.149 0.033 -0.078 0.436
H2 C3 #9 O4 5 1 6 0 106.428 -2.149 0.003 0.000 0.013
C2 C3 #9 C4 1 1 41 0 111.158 12.736 0.021 0.082 0.122
C4 C3 #9 C2 41 1 1 0 111.158 12.736 0.039 0.063 0.051
C2 C3 #9 H2 1 1 5 0 110.661 0.112 0.021 0.001 0.227
H2 C3 #9 C2 5 1 1 0 110.661 0.112 0.003 0.000 0.070
C4 C3 #9 H2 41 1 5 0 107.147 -1.757 0.039 -0.020 0.118
H2 C3 #9 C4 5 1 41 0 107.147 -1.757 0.003 -0.001 0.093
O5 C4 #10 O6 32 41 32 0 129.868 -0.732 0.001 -0.001 0.652
O6 C4 #10 O5 32 41 32 0 129.868 -0.732 0.008 -0.009 0.652
O5 C4 #10 C3 32 41 1 0 116.884 2.195 0.001 0.005 0.943
C3 C4 #10 O5 1 41 32 0 116.884 2.195 0.039 0.108 0.503
O6 C4 #10 C3 32 41 1 0 113.159 -1.530 0.008 -0.029 0.943
C3 C4 #10 O6 1 41 32 0 113.159 -1.530 0.039 -0.075 0.503
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5284
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #8 6 3 7 1 -3.509 0.038 0.141
O1 C1 C2 O2 #2 6 3 1 7 3.362 0.035 0.141
O2 C1 C2 O1 #1 7 3 1 6 -3.951 0.048 0.141
O5 C4 O6 C3 #9 32 41 32 1 3.295 0.042 0.178
O5 C4 C3 O6 #6 32 41 1 32 -2.835 0.031 0.178
O6 C4 C3 O5 #5 32 41 1 32 2.750 0.030 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2245
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 C2 #8 O3 6 3 1 6 0 -176.089 0.007 0.447 0.652 0.318
O1 C1 #7 C2 #8 C3 6 3 1 1 0 58.451 -0.331 -0.117 -0.333 0.202
O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.123 -0.478 0.000 -0.624 0.330
O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.586 1.660 1.662 6.152 -0.058
O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.387 -0.534 -0.395 0.730 -0.139
O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.847 0.580 0.825 0.139 0.325
O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.579 -0.669 0.659 -1.407 0.308
O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.269 1.417 0.408 1.397 0.961
O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.774 0.000 0.000 0.000 0.300
O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.709 0.002 -0.654 1.072 0.279
O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.059 -0.521 -0.679 -0.029 0.000
O4 C3 #9 C2 #8 H1 6 1 1 5 0 178.509 0.001 -0.654 1.072 0.279
O4 C3 #9 C4 #10 O5 6 1 41 32 0 137.174 0.277 0.000 0.600 0.000
O4 C3 #9 C4 #10 O6 6 1 41 32 0 -39.742 0.245 0.000 0.600 0.000
O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.737 0.061 0.000 1.263 0.000
O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.284 -0.096 0.000 0.000 -0.106
O6 C4 #10 C3 #9 C2 32 41 1 1 0 -164.179 0.094 0.000 1.263 0.000
O6 C4 #10 C3 #9 H2 32 41 1 5 0 74.799 -0.015 0.000 0.000 -0.106
C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.354 -0.006 -1.652 -1.660 0.283
C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.898 0.003 0.000 0.000 0.300
C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.963 -0.157 -0.256 0.058 0.000
C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.230 0.003 -1.166 5.078 -0.545
C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.728 0.220 0.000 0.270 0.237
C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.137 0.199 0.000 0.270 0.237
C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.198 0.135 0.000 0.000 0.200
C4 C3 #9 C2 #8 H1 41 1 1 5 0 -59.448 0.000 0.000 0.000 -0.141
H1 C2 #8 O3 #3 H3 5 1 6 21 0 61.735 0.226 0.596 -0.276 0.346
H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.487 -0.815 0.284 -1.386 0.314
H2 C3 #9 O4 #4 H4 5 1 6 21 0 -91.813 0.202 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.7115
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.028 9.779 22.394 -12.615 45.537 1.711
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.655 -0.074 0.054 -0.128 29.714 3.558 0.076
O3 #3 O2 #2 2.846 0.387 0.999 -0.612 33.333 3.526 0.076
O4 #4 O1 #1 3.493 -0.076 0.097 -0.172 41.433 3.558 0.076
O4 #4 O2 #2 3.681 -0.071 0.044 -0.115 34.502 3.526 0.076
O4 #4 O3 #3 2.976 0.184 0.672 -0.487 38.058 3.558 0.076
O5 #5 O3 #3 2.832 0.570 1.278 -0.708 70.507 3.590 0.076
O5 #5 O4 #4 3.477 -0.073 0.114 -0.188 43.216 3.590 0.076
O6 #6 O3 #3 4.023 -0.055 0.017 -0.072 49.901 3.590 0.076
O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.235 3.590 0.076
C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.776 3.799 0.067
C1 #7 O5 #5 4.209 -0.053 0.020 -0.073 -46.246 3.823 0.068
C2 #8 O5 #5 2.703 2.015 3.252 -1.237 -27.765 3.795 0.069
C2 #8 O6 #6 3.654 -0.065 0.111 -0.177 -20.633 3.795 0.069
C3 #9 O1 #1 2.908 0.719 1.450 -0.731 -9.521 3.771 0.068
C3 #9 O2 #2 3.540 -0.057 0.136 -0.193 -6.880 3.747 0.067
C4 #10 O1 #1 4.323 -0.045 0.012 -0.057 -44.723 3.799 0.067
C4 #10 O3 #3 2.959 0.613 1.291 -0.678 -50.985 3.799 0.067
C4 #10 C1 #7 3.889 -0.067 0.092 -0.159 37.752 3.984 0.068
H1 #11 O1 #1 2.635 0.245 0.564 -0.319 0.000 3.325 0.035
H1 #11 O2 #2 3.090 -0.030 0.077 -0.107 0.000 3.280 0.036
H1 #11 O4 #4 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H1 #11 O5 #5 2.564 0.437 0.840 -0.403 0.000 3.368 0.034
H1 #11 C4 #10 2.785 0.317 0.624 -0.307 0.000 3.633 0.027
H2 #12 O1 #1 2.585 0.332 0.693 -0.361 0.000 3.325 0.035
H2 #12 O3 #3 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035
H2 #12 O5 #5 3.012 -0.004 0.138 -0.143 0.000 3.368 0.034
H2 #12 O6 #6 2.727 0.164 0.436 -0.271 0.000 3.368 0.034
H2 #12 C1 #7 2.736 0.404 0.748 -0.344 0.000 3.633 0.027
H2 #12 H1 #11 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H3 #13 O5 #5 2.087 0.045 0.164 -0.119 -55.947 2.494 0.019
H3 #13 C1 #7 3.256 -0.033 0.039 -0.071 19.861 3.299 0.033
H3 #13 C3 #9 2.555 0.297 0.628 -0.331 6.655 3.276 0.033
H3 #13 C4 #10 2.493 0.461 0.863 -0.402 47.324 3.299 0.033
H3 #13 H1 #11 2.221 0.138 0.324 -0.186 0.000 2.792 0.021
H4 #14 O6 #6 2.013 0.094 0.244 -0.150 -57.936 2.494 0.019
H4 #14 C2 #8 3.201 -0.033 0.044 -0.077 10.448 3.276 0.033
H4 #14 C4 #10 2.259 1.458 2.211 -0.753 39.083 3.299 0.033
H4 #14 H2 #12 2.444 0.009 0.109 -0.101 0.000 2.792 0.021
H5 #15 O2 #2 2.139 0.008 0.098 -0.090 -32.423 2.443 0.019
H5 #15 C2 #8 3.198 -0.032 0.045 -0.077 13.076 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 981051405
New Structure Name/Conformational Index: AMPTRB10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 7 5
EXOCYCLIC MULT BOND 14 1
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD
C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD
C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR
N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN
H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38
C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38
C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1
N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28
H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000
C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000
N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620
C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620
C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143
N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400
H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.73260
Bond Stretching 2.42543
Angle Bending 9.35264
Out-of-Plane Bending 0.96171
Stretch-Bend 0.97886
Bond Torsion
Rotatable Bonds 7.52343
Ring Bonds 0.22414
Total Torsion 7.74757
Nonbonded
vdW Repulsion 49.73464
vdW Attraction -23.37950
Net vdW 26.35514
Electrostatic -66.55396
RMS gradient = 4.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.321 1.326 -0.005 0.015 7.432
N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.043 7.432
N1 #1 H1 #15 58 36 0 1.010 1.019 -0.009 0.043 6.610
C2 #2 N2 #3 37 40 0 1.376 1.398 -0.022 0.224 6.168
C2 #2 N3 #4 37 38 0 1.334 1.333 0.001 0.000 5.737
N2 #3 H21 #16 40 28 0 1.012 1.018 -0.006 0.017 6.576
N2 #3 H22 #17 40 28 0 1.021 1.018 0.003 0.003 6.576
N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.075 5.737
C4 #5 N4 #6 37 40 0 1.393 1.398 -0.005 0.011 6.168
C4 #5 C41 #7 37 37 0 1.401 1.374 0.027 0.271 5.573
N4 #6 H41 #18 40 28 0 1.015 1.018 -0.003 0.004 6.576
N4 #6 H42 #19 40 28 0 1.018 1.018 0.000 0.000 6.576
C41 #7 N5 #8 37 38 0 1.359 1.333 0.026 0.262 5.737
C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.305 5.573
N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.248 5.737
C6 #9 C61 #10 37 1 0 1.500 1.486 0.014 0.068 4.957
C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.158 5.573
C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.077 4.957
C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.343 5.737
C71 #12 H71 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C71 #12 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C71 #12 H73 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
N8 #13 C81 #14 38 37 0 1.358 1.333 0.025 0.253 5.737
TOTAL BOND STRAIN ENERGY = 2.4254
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 122.710 -0.591 0.008 0.996
C2 N1 #1 H1 37 58 36 0 120.600 118.713 1.887 0.050 0.650
C81 N1 #1 H1 37 58 36 0 117.239 118.713 -1.474 0.031 0.650
N1 C2 #2 N2 58 37 40 0 118.972 119.417 -0.445 0.005 1.103
N1 C2 #2 N3 58 37 38 0 122.960 128.362 -5.402 0.650 0.979
N2 C2 #2 N3 40 37 38 0 118.056 123.755 -5.699 0.758 1.024
C2 N2 #3 H21 37 40 28 0 119.132 110.288 8.844 1.065 0.662
C2 N2 #3 H22 37 40 28 0 110.324 110.288 0.036 0.000 0.662
H21 N2 #3 H22 28 40 28 0 112.989 109.160 3.829 0.175 0.560
C2 N3 #4 C4 37 38 37 0 116.507 115.406 1.101 0.029 1.085
N3 C4 #5 N4 38 37 40 0 115.499 123.755 -8.256 1.618 1.024
N3 C4 #5 C41 38 37 37 0 123.859 126.139 -2.280 0.069 0.596
N4 C4 #5 C41 40 37 37 0 120.458 121.633 -1.175 0.032 1.045
C4 N4 #6 H41 37 40 28 0 113.130 110.288 2.842 0.115 0.662
C4 N4 #6 H42 37 40 28 0 114.298 110.288 4.010 0.227 0.662
H41 N4 #6 H42 28 40 28 0 114.315 109.160 5.155 0.315 0.560
C4 C41 #7 N5 37 37 38 0 123.834 126.139 -2.305 0.071 0.596
C4 C41 #7 C81 37 37 37 0 115.387 119.977 -4.590 0.319 0.669
N5 C41 #7 C81 38 37 37 0 120.774 126.139 -5.365 0.390 0.596
C41 N5 #8 C6 37 38 37 0 118.187 115.406 2.781 0.180 1.085
N5 C6 #9 C61 38 37 1 0 116.706 118.432 -1.726 0.066 0.992
N5 C6 #9 C7 38 37 37 0 120.895 126.139 -5.244 0.372 0.596
C61 C6 #9 C7 1 37 37 0 122.399 120.419 1.980 0.068 0.803
C6 C61 #10 H61 37 1 5 0 110.436 109.491 0.945 0.012 0.627
C6 C61 #10 H62 37 1 5 0 110.697 109.491 1.206 0.020 0.627
C6 C61 #10 H63 37 1 5 0 110.437 109.491 0.946 0.012 0.627
H61 C61 #10 H62 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H61 C61 #10 H63 5 1 5 0 109.479 108.836 0.643 0.005 0.516
H62 C61 #10 H63 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
C6 C7 #11 C71 37 37 1 0 121.921 120.419 1.502 0.039 0.803
C6 C7 #11 N8 37 37 38 0 121.355 126.139 -4.784 0.309 0.596
C71 C7 #11 N8 1 37 38 0 116.724 118.432 -1.708 0.064 0.992
C7 C71 #12 H71 37 1 5 0 110.654 109.491 1.163 0.018 0.627
C7 C71 #12 H72 37 1 5 0 110.440 109.491 0.949 0.012 0.627
C7 C71 #12 H73 37 1 5 0 110.440 109.491 0.949 0.012 0.627
H71 C71 #12 H72 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H71 C71 #12 H73 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H72 C71 #12 H73 5 1 5 0 109.511 108.836 0.675 0.005 0.516
C7 N8 #13 C81 37 38 37 0 117.618 115.406 2.212 0.115 1.085
N1 C81 #14 C41 58 37 37 0 119.165 120.052 -0.887 0.018 1.014
N1 C81 #14 N8 58 37 38 0 119.667 128.362 -8.695 1.721 0.979
C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596
TOTAL ANGLE STRAIN ENERGY = 9.3526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 -0.591 -0.005 0.002 0.300
C81 N1 #1 C2 37 58 37 0 122.119 -0.591 0.009 -0.004 0.300
C2 N1 #1 H1 37 58 36 0 120.600 1.887 -0.005 -0.008 0.300
H1 N1 #1 C2 36 58 37 0 120.600 1.887 -0.009 -0.004 0.100
C81 N1 #1 H1 37 58 36 0 117.239 -1.474 0.009 -0.010 0.300
H1 N1 #1 C81 36 58 37 0 117.239 -1.474 -0.009 0.003 0.100
N1 C2 #2 N2 58 37 40 0 118.972 -0.445 -0.005 0.002 0.300
N2 C2 #2 N1 40 37 58 0 118.972 -0.445 -0.022 0.007 0.300
N1 C2 #2 N3 58 37 38 0 122.960 -5.402 -0.005 0.022 0.300
N3 C2 #2 N1 38 37 58 0 122.960 -5.402 0.001 -0.004 0.300
N2 C2 #2 N3 40 37 38 0 118.056 -5.699 -0.022 0.094 0.300
N3 C2 #2 N2 38 37 40 0 118.056 -5.699 0.001 -0.005 0.300
C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.206 0.423
H21 N2 #3 C2 28 40 37 0 119.132 8.844 -0.006 -0.025 0.186
C2 N2 #3 H22 37 40 28 0 110.324 0.036 -0.022 -0.001 0.423
H22 N2 #3 C2 28 40 37 0 110.324 0.036 0.003 0.000 0.186
H21 N2 #3 H22 28 40 28 0 112.989 3.829 -0.006 -0.005 0.094
H22 N2 #3 H21 28 40 28 0 112.989 3.829 0.003 0.002 0.094
C2 N3 #4 C4 37 38 37 0 116.507 1.101 0.001 -0.001 -0.342
C4 N3 #4 C2 37 38 37 0 116.507 1.101 0.014 -0.013 -0.342
N3 C4 #5 N4 38 37 40 0 115.499 -8.256 0.014 -0.085 0.300
N4 C4 #5 N3 40 37 38 0 115.499 -8.256 -0.005 0.031 0.300
N3 C4 #5 C41 38 37 37 0 123.859 -2.280 0.014 0.037 -0.466
C41 C4 #5 N3 37 37 38 0 123.859 -2.280 0.027 0.065 -0.424
N4 C4 #5 C41 40 37 37 0 120.458 -1.175 -0.005 0.013 0.901
C41 C4 #5 N4 37 37 40 0 120.458 -1.175 0.027 -0.034 0.429
C4 N4 #6 H41 37 40 28 0 113.130 2.842 -0.005 -0.015 0.423
H41 N4 #6 C4 28 40 37 0 113.130 2.842 -0.003 -0.004 0.186
C4 N4 #6 H42 37 40 28 0 114.298 4.010 -0.005 -0.021 0.423
H42 N4 #6 C4 28 40 37 0 114.298 4.010 0.000 -0.001 0.186
H41 N4 #6 H42 28 40 28 0 114.315 5.155 -0.003 -0.003 0.094
H42 N4 #6 H41 28 40 28 0 114.315 5.155 0.000 0.000 0.094
C4 C41 #7 N5 37 37 38 0 123.834 -2.305 0.027 0.066 -0.424
N5 C41 #7 C4 38 37 37 0 123.834 -2.305 0.026 0.070 -0.466
C4 C41 #7 C81 37 37 37 0 115.387 -4.590 0.027 0.126 -0.411
C81 C41 #7 C4 37 37 37 0 115.387 -4.590 0.028 0.134 -0.411
N5 C41 #7 C81 38 37 37 0 120.774 -5.365 0.026 0.162 -0.466
C81 C41 #7 N5 37 37 38 0 120.774 -5.365 0.028 0.162 -0.424
C41 N5 #8 C6 37 38 37 0 118.187 2.781 0.026 -0.062 -0.342
C6 N5 #8 C41 37 38 37 0 118.187 2.781 0.025 -0.060 -0.342
N5 C6 #9 C61 38 37 1 0 116.706 -1.726 0.025 -0.033 0.300
C61 C6 #9 N5 1 37 38 0 116.706 -1.726 0.014 -0.018 0.300
N5 C6 #9 C7 38 37 37 0 120.895 -5.244 0.025 0.154 -0.466
C7 C6 #9 N5 37 37 38 0 120.895 -5.244 0.020 0.113 -0.424
C61 C6 #9 C7 1 37 37 0 122.399 1.980 0.014 0.034 0.485
C7 C6 #9 C61 37 37 1 0 122.399 1.980 0.020 0.031 0.311
C6 C61 #10 H61 37 1 5 0 110.436 0.945 0.014 0.010 0.287
H61 C61 #10 C6 5 1 37 0 110.436 0.945 0.001 0.000 0.074
C6 C61 #10 H62 37 1 5 0 110.697 1.206 0.014 0.012 0.287
H62 C61 #10 C6 5 1 37 0 110.697 1.206 0.002 0.000 0.074
C6 C61 #10 H63 37 1 5 0 110.437 0.946 0.014 0.010 0.287
H63 C61 #10 C6 5 1 37 0 110.437 0.946 0.001 0.000 0.074
H61 C61 #10 H62 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H62 C61 #10 H61 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H61 C61 #10 H63 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H63 C61 #10 H61 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H62 C61 #10 H63 5 1 5 0 107.856 -0.980 0.002 -0.001 0.115
H63 C61 #10 H62 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
C6 C7 #11 C71 37 37 1 0 121.921 1.502 0.020 0.024 0.311
C71 C7 #11 C6 1 37 37 0 121.921 1.502 0.015 0.027 0.485
C6 C7 #11 N8 37 37 38 0 121.355 -4.784 0.020 0.103 -0.424
N8 C7 #11 C6 38 37 37 0 121.355 -4.784 0.030 0.166 -0.466
C71 C7 #11 N8 1 37 38 0 116.724 -1.708 0.015 -0.019 0.300
N8 C7 #11 C71 38 37 1 0 116.724 -1.708 0.030 -0.038 0.300
C7 C71 #12 H71 37 1 5 0 110.654 1.163 0.015 0.012 0.287
H71 C71 #12 C7 5 1 37 0 110.654 1.163 0.002 0.000 0.074
C7 C71 #12 H72 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H72 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
C7 C71 #12 H73 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H73 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
H71 C71 #12 H72 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H72 C71 #12 H71 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H71 C71 #12 H73 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115
H73 C71 #12 H71 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H72 C71 #12 H73 5 1 5 0 109.511 0.675 0.001 0.000 0.115
H73 C71 #12 H72 5 1 5 0 109.511 0.675 0.001 0.000 0.115
C7 N8 #13 C81 37 38 37 0 117.618 2.212 0.030 -0.056 -0.342
C81 N8 #13 C7 37 38 37 0 117.618 2.212 0.025 -0.048 -0.342
N1 C81 #14 C41 58 37 37 0 119.165 -0.887 0.009 -0.006 0.300
C41 C81 #14 N1 37 37 58 0 119.165 -0.887 0.028 -0.019 0.300
N1 C81 #14 N8 58 37 38 0 119.667 -8.695 0.009 -0.059 0.300
N8 C81 #14 N1 38 37 58 0 119.667 -8.695 0.025 -0.166 0.300
C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.150 -0.424
N8 C81 #14 C41 38 37 37 0 121.168 -4.971 0.025 0.148 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9789
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C81 H1 #15 37 58 37 36 -2.101 0.002 0.025
C2 N1 H1 C81 #14 37 58 36 37 2.067 0.002 0.025
C81 N1 H1 C2 #2 37 58 36 37 -2.001 0.002 0.025
N1 C2 N2 N3 #4 58 37 40 38 -1.085 0.001 0.035
N1 C2 N3 N2 #3 58 37 38 40 1.131 0.001 0.035
N2 C2 N3 N1 #1 40 37 38 58 -1.076 0.001 0.035
C2 N2 H21 H22 #17 37 40 28 28 43.215 0.164 0.004
C2 N2 H22 H21 #16 37 40 28 28 -39.630 0.138 0.004
H21 N2 H22 C2 #2 28 40 28 37 40.521 0.144 0.004
N3 C4 N4 C41 #7 38 37 40 37 4.081 0.013 0.035
N3 C4 C41 N4 #6 38 37 37 40 -4.436 0.015 0.035
N4 C4 C41 N3 #4 40 37 37 38 4.274 0.014 0.035
C4 N4 H41 H42 #19 37 40 28 28 -41.664 0.152 0.004
C4 N4 H42 H41 #18 37 40 28 28 42.124 0.156 0.004
H41 N4 H42 C4 #5 28 40 28 37 -42.131 0.156 0.004
C4 C41 N5 C81 #14 37 37 38 37 -0.728 0.000 0.035
C4 C41 C81 N5 #8 37 37 37 38 0.670 0.000 0.035
N5 C41 C81 C4 #5 38 37 37 37 -0.704 0.000 0.035
N5 C6 C61 C7 #11 38 37 1 37 0.000 0.000 0.035
N5 C6 C7 C61 #10 38 37 37 1 0.000 0.000 0.035
C61 C6 C7 N5 #8 1 37 37 38 0.000 0.000 0.035
C6 C7 C71 N8 #13 37 37 1 38 0.000 0.000 0.035
C6 C7 N8 C71 #12 37 37 38 1 0.000 0.000 0.035
C71 C7 N8 C6 #9 1 37 38 37 0.000 0.000 0.035
N1 C81 C41 N8 #13 58 37 37 38 -0.111 0.000 0.035
N1 C81 N8 C41 #7 58 37 38 37 0.112 0.000 0.035
C41 C81 N8 N1 #1 37 37 38 58 -0.114 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9617
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N2 #3 H21 58 37 40 28 0 -40.600 1.694 0.000 4.000 0.000
N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.697 0.048 0.000 4.000 0.000
N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.403 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.378 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.598 0.000 0.000 7.000 0.000
N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.981 0.000 0.000 7.000 0.000
C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.287 0.000 0.000 6.000 0.000
C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.585 0.000 0.000 6.000 0.000
C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.801 0.057 0.000 7.000 0.000
C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.283 0.000 0.000 7.000 0.000
N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.832 0.002 0.000 6.000 0.000
N2 C2 #2 N1 #1 H1 40 37 58 36 0 -1.273 0.003 0.000 6.000 0.000
N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.121 0.002 0.000 7.000 0.000
N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.125 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 177.434 0.012 0.000 6.000 0.000
N3 C2 #2 N2 #3 H21 38 37 40 28 0 140.629 1.610 0.000 4.000 0.000
N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.533 0.069 0.000 4.000 0.000
N3 C4 #5 N4 #6 H41 38 37 40 28 0 11.084 0.148 0.000 4.000 0.000
N3 C4 #5 N4 #6 H42 38 37 40 28 0 144.250 1.365 0.000 4.000 0.000
N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.290 0.001 0.000 7.000 0.000
N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.096 0.000 0.000 7.000 0.000
C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.723 0.000 0.000 7.000 0.000
C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.492 0.001 0.000 7.000 0.000
N4 C4 #5 C41 #7 N5 40 37 37 38 0 5.858 0.073 0.000 7.000 0.000
N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.948 0.054 0.000 7.000 0.000
C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.652 0.126 0.715 2.628 3.355
C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.486 2.539 0.715 2.628 3.355
C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.566 0.000 0.000 7.000 0.000
C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.463 0.000 0.000 7.000 0.000
C41 C81 #14 N1 #1 H1 37 37 58 36 0 -177.923 0.008 0.000 6.000 0.000
C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.149 0.000 0.000 7.000 0.000
N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.272 0.000 0.000 7.000 0.000
N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.330 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.051 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.430 0.200 0.000 0.000 0.200
N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.923 0.000 0.000 7.000 0.000
N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.047 0.000 0.000 7.000 0.000
C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.571 0.001 0.000 7.000 0.000
C6 C7 #11 C71 #12 H71 37 37 1 5 0 -180.000 0.000 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.645 -0.319 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.638 -0.319 0.000 -0.420 0.391
C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.259 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.047 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.983 0.000 0.000 7.000 0.000
C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.640 -0.319 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.978 0.000 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.599 -0.319 0.000 -0.420 0.391
C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.769 0.000 0.000 7.000 0.000
N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.029 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.327 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.391 0.200 0.000 0.000 0.200
N8 C81 #14 N1 #1 H1 38 37 58 36 0 1.948 0.007 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.7476
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.675 26.355 49.735 -23.379 -66.554 7.523
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.655 3.672 5.402 -1.730 -6.756 3.975 0.064
C4 #5 N2 #3 3.539 0.036 0.365 -0.330 -25.609 4.055 0.068
N4 #6 N1 #1 4.044 -0.062 0.031 -0.093 13.066 3.791 0.071
N4 #6 C2 #2 3.529 0.041 0.377 -0.335 -48.282 4.055 0.068
C41 #7 C2 #2 2.723 5.069 7.254 -2.185 21.469 4.193 0.068
C41 #7 N2 #3 4.099 -0.067 0.059 -0.127 -22.333 4.055 0.068
N5 #8 N1 #1 3.605 -0.070 0.103 -0.173 7.562 3.708 0.072
N5 #8 C2 #2 4.081 -0.064 0.050 -0.114 -38.422 3.995 0.065
N5 #8 N3 #4 3.675 -0.072 0.089 -0.161 25.703 3.735 0.072
N5 #8 N4 #6 2.867 1.092 2.005 -0.913 47.646 3.816 0.072
C6 #9 N1 #1 4.053 -0.063 0.050 -0.113 -2.412 3.975 0.064
C6 #9 C4 #5 3.647 0.043 0.379 -0.336 4.599 4.193 0.068
C6 #9 N4 #6 4.222 -0.064 0.040 -0.104 -11.649 4.055 0.068
C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067
C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.059 3.975 0.064
C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.067 4.193 0.068
C7 #11 C4 #5 4.112 -0.067 0.087 -0.154 5.446 4.193 0.068
C7 #11 C41 #7 2.716 5.187 7.406 -2.220 4.648 4.193 0.068
C71 #12 C41 #7 4.217 -0.064 0.043 -0.106 3.462 4.075 0.067
C71 #12 N5 #8 3.778 -0.068 0.085 -0.154 -5.788 3.843 0.069
C71 #12 C61 #10 2.992 0.888 1.693 -0.804 1.686 3.938 0.068
N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.040 3.995 0.065
N8 #13 N3 #4 4.114 -0.056 0.021 -0.077 30.658 3.735 0.072
N8 #13 C4 #5 3.635 -0.029 0.213 -0.242 -17.179 3.995 0.065
N8 #13 N5 #8 2.801 1.128 2.058 -0.931 33.584 3.735 0.072
N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.772 3.843 0.069
C81 #14 N2 #3 3.567 0.019 0.332 -0.313 -41.583 4.055 0.068
C81 #14 N3 #4 2.756 2.699 4.133 -1.435 -36.921 3.995 0.065
C81 #14 N4 #6 3.662 -0.022 0.242 -0.264 -40.517 4.055 0.068
C81 #14 C6 #9 2.718 5.152 7.361 -2.209 10.053 4.193 0.068
C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.492 4.075 0.067
C81 #14 C71 #12 3.686 -0.023 0.233 -0.256 6.419 4.075 0.067
H1 #15 N2 #3 2.524 -0.017 0.025 -0.042 -39.804 2.602 0.017
H1 #15 C4 #5 3.665 -0.027 0.012 -0.039 16.751 3.403 0.031
H1 #15 C41 #7 3.264 -0.029 0.053 -0.082 10.646 3.403 0.031
H1 #15 N8 #13 2.486 -0.018 0.023 -0.041 -27.828 2.540 0.018
H21 #16 N1 #1 2.619 0.098 0.335 -0.237 -6.682 3.146 0.036
H21 #16 H1 #15 2.485 -0.019 0.041 -0.060 23.941 2.614 0.022
H22 #17 N1 #1 3.173 -0.036 0.032 -0.068 -5.533 3.146 0.036
H22 #17 N3 #4 2.372 -0.014 0.042 -0.056 -25.498 2.540 0.018
H22 #17 C4 #5 3.712 -0.025 0.010 -0.035 14.477 3.403 0.031
H41 #18 N3 #4 2.397 -0.015 0.037 -0.052 -25.241 2.540 0.018
H41 #18 C41 #7 3.291 -0.030 0.048 -0.078 9.244 3.403 0.031
H42 #19 C41 #7 2.641 0.303 0.627 -0.324 11.477 3.403 0.031
H42 #19 N5 #8 2.638 -0.017 0.011 -0.028 -30.635 2.540 0.018
H61 #20 N5 #8 3.155 -0.017 0.098 -0.114 0.000 3.450 0.032
H61 #20 C7 #11 2.858 0.361 0.668 -0.308 0.000 3.793 0.025
H61 #20 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H62 #21 C41 #7 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H62 #21 N5 #8 2.505 0.747 1.254 -0.507 0.000 3.450 0.032
H62 #21 C7 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H63 #22 N5 #8 3.156 -0.017 0.098 -0.114 0.000 3.450 0.032
H63 #22 C7 #11 2.857 0.361 0.669 -0.308 0.000 3.793 0.025
H63 #22 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H71 #23 C6 #9 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H71 #23 N8 #13 2.507 0.737 1.240 -0.503 0.000 3.450 0.032
H71 #23 C81 #14 3.864 -0.024 0.019 -0.044 0.000 3.793 0.025
H72 #24 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H72 #24 C61 #10 2.969 0.093 0.289 -0.196 0.000 3.599 0.028
H72 #24 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H72 #24 H61 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022
H72 #24 H63 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H73 #25 C61 #10 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H73 #25 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H73 #25 H61 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 H63 #22 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG 981051405
New Structure Name/Conformational Index: ARGIND11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC
H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC
H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+
H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+
N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+
O1 #25 O2CM O3 #26 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5
H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5
H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36
H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36
N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56
O1 #25 32 O3 #26 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000
H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000
H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000
N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333
O1 #25 -0.500 O3 #26 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000
C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000
H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450
H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450
N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967
O1 #25 -0.900 O3 #26 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -207.43597
Bond Stretching 4.94200
Angle Bending 10.43996
Out-of-Plane Bending 2.26776
Stretch-Bend 0.25017
Bond Torsion
Rotatable Bonds -2.46685
Ring Bonds 0.00000
Total Torsion -2.46685
Nonbonded
vdW Repulsion 50.73954
vdW Attraction -29.11000
Net vdW 21.62954
Electrostatic -244.49855
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.554 1.510 0.044 0.493 3.830
C1 #1 O1 #25 41 32 0 1.282 1.261 0.021 0.284 9.756
C1 #1 O3 #26 41 32 0 1.259 1.261 -0.002 0.003 9.756
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.271 4.258
C2 #2 H3 #8 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #2 N1 #21 1 8 0 1.491 1.451 0.040 0.549 5.084
C3 #3 C4 #4 1 1 0 1.544 1.508 0.036 0.371 4.258
C3 #3 H6 #10 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 H7 #11 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #4 C5 #5 1 1 0 1.534 1.508 0.026 0.190 4.258
C4 #4 H9 #12 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 H10 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H13 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 N3 #23 1 56 0 1.457 1.453 0.004 0.005 4.166
C6 #6 N2 #22 57 56 0 1.337 1.383 -0.046 0.680 4.137
C6 #6 N3 #23 57 56 0 1.337 1.383 -0.046 0.699 4.137
C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.875 4.137
H1 #7 N1 #21 23 8 0 1.029 1.019 0.010 0.046 6.490
H4 #9 N1 #21 23 8 0 1.023 1.019 0.004 0.007 6.490
H14 #16 N3 #23 36 56 0 1.032 1.017 0.015 0.108 6.490
H15 #17 N2 #22 36 56 0 1.007 1.017 -0.010 0.049 6.490
H16 #18 N2 #22 36 56 0 1.007 1.017 -0.010 0.045 6.490
H17 #19 N4 #24 36 56 0 1.035 1.017 0.018 0.150 6.490
H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.081 6.490
TOTAL BOND STRAIN ENERGY = 4.9420
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 114.689 0.813 0.017 1.209
C2 C1 #1 O3 1 41 32 0 117.771 114.689 3.082 0.246 1.209
O1 C1 #1 O3 32 41 32 0 126.016 130.600 -4.584 0.561 1.181
C1 C2 #2 C3 41 1 1 0 110.961 98.422 12.539 1.038 0.330
C1 C2 #2 H3 41 1 5 0 107.854 108.904 -1.050 0.013 0.525
C1 C2 #2 N1 41 1 8 0 110.182 103.868 6.314 1.031 1.234
C3 C2 #2 H3 1 1 5 0 108.682 110.549 -1.867 0.049 0.636
C3 C2 #2 N1 1 1 8 0 111.246 108.290 2.956 0.146 0.777
H3 C2 #2 N1 5 1 8 0 107.788 110.297 -2.509 0.092 0.653
C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.413 1.243 0.851
C2 C3 #3 H6 1 1 5 0 109.536 110.549 -1.013 0.014 0.636
C2 C3 #3 H7 1 1 5 0 106.783 110.549 -3.766 0.203 0.636
C4 C3 #3 H6 1 1 5 0 109.260 110.549 -1.289 0.023 0.636
C4 C3 #3 H7 1 1 5 0 106.854 110.549 -3.695 0.195 0.636
H6 C3 #3 H7 5 1 5 0 105.640 108.836 -3.196 0.118 0.516
C3 C4 #4 C5 1 1 1 0 115.022 109.608 5.414 0.526 0.851
C3 C4 #4 H9 1 1 5 0 106.946 110.549 -3.603 0.185 0.636
C3 C4 #4 H10 1 1 5 0 111.252 110.549 0.703 0.007 0.636
C5 C4 #4 H9 1 1 5 0 106.579 110.549 -3.970 0.226 0.636
C5 C4 #4 H10 1 1 5 0 110.199 110.549 -0.350 0.002 0.636
H9 C4 #4 H10 5 1 5 0 106.308 108.836 -2.528 0.074 0.516
C4 C5 #5 H12 1 1 5 0 109.484 110.549 -1.065 0.016 0.636
C4 C5 #5 H13 1 1 5 0 109.271 110.549 -1.278 0.023 0.636
C4 C5 #5 N3 1 1 56 0 111.820 110.371 1.449 0.055 1.199
H12 C5 #5 H13 5 1 5 0 108.868 108.836 0.032 0.000 0.516
H12 C5 #5 N3 5 1 56 0 110.063 108.223 1.840 0.060 0.814
H13 C5 #5 N3 5 1 56 0 107.267 108.223 -0.956 0.016 0.814
N2 C6 #6 N3 56 57 56 0 121.930 120.010 1.920 0.107 1.342
N2 C6 #6 N4 56 57 56 0 119.006 120.010 -1.004 0.030 1.342
N3 C6 #6 N4 56 57 56 0 119.053 120.010 -0.957 0.027 1.342
C2 N1 #21 H1 1 8 23 0 105.072 109.062 -3.990 0.274 0.763
C2 N1 #21 H4 1 8 23 0 106.623 109.062 -2.439 0.101 0.763
H1 N1 #21 H4 23 8 23 0 101.555 105.998 -4.443 0.265 0.595
C6 N2 #22 H15 57 56 36 0 120.199 120.649 -0.450 0.003 0.646
C6 N2 #22 H16 57 56 36 0 120.207 120.649 -0.442 0.003 0.646
H15 N2 #22 H16 36 56 36 0 119.385 117.534 1.851 0.033 0.450
C5 N3 #23 C6 1 56 57 0 126.883 119.267 7.616 0.932 0.774
C5 N3 #23 H14 1 56 36 0 118.264 123.585 -5.321 0.304 0.472
C6 N3 #23 H14 57 56 36 0 111.088 120.649 -9.561 1.381 0.646
C6 N4 #24 H17 57 56 36 0 113.764 120.649 -6.885 0.703 0.646
C6 N4 #24 H18 57 56 36 0 123.007 120.649 2.358 0.077 0.646
H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.020 0.450
TOTAL ANGLE STRAIN ENERGY = 10.4400
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 0.813 0.044 0.045 0.503
O1 C1 #1 C2 32 41 1 0 115.502 0.813 0.021 0.039 0.943
C2 C1 #1 O3 1 41 32 0 117.771 3.082 0.044 0.172 0.503
O3 C1 #1 C2 32 41 1 0 117.771 3.082 -0.002 -0.016 0.943
O1 C1 #1 O3 32 41 32 0 126.016 -4.584 0.021 -0.154 0.652
O3 C1 #1 O1 32 41 32 0 126.016 -4.584 -0.002 0.016 0.652
C1 C2 #2 C3 41 1 1 0 110.961 12.539 0.044 0.071 0.051
C3 C2 #2 C1 1 1 41 0 110.961 12.539 0.031 0.118 0.122
C1 C2 #2 H3 41 1 5 0 107.854 -1.050 0.044 -0.014 0.118
H3 C2 #2 C1 5 1 41 0 107.854 -1.050 0.004 -0.001 0.093
C1 C2 #2 N1 41 1 8 0 110.182 6.314 0.044 0.210 0.300
N1 C2 #2 C1 8 1 41 0 110.182 6.314 0.040 0.192 0.300
C3 C2 #2 H3 1 1 5 0 108.682 -1.867 0.031 -0.033 0.227
H3 C2 #2 C3 5 1 1 0 108.682 -1.867 0.004 -0.001 0.070
C3 C2 #2 N1 1 1 8 0 111.246 2.956 0.031 0.031 0.136
N1 C2 #2 C3 8 1 1 0 111.246 2.956 0.040 0.084 0.282
H3 C2 #2 N1 5 1 8 0 107.788 -2.509 0.004 -0.001 0.027
N1 C2 #2 H3 8 1 5 0 107.788 -2.509 0.040 -0.091 0.358
C2 C3 #3 C4 1 1 1 0 118.020 8.413 0.031 0.133 0.206
C4 C3 #3 C2 1 1 1 0 118.020 8.413 0.036 0.157 0.206
C2 C3 #3 H6 1 1 5 0 109.536 -1.013 0.031 -0.018 0.227
H6 C3 #3 C2 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070
C2 C3 #3 H7 1 1 5 0 106.783 -3.766 0.031 -0.066 0.227
H7 C3 #3 C2 5 1 1 0 106.783 -3.766 0.006 -0.004 0.070
C4 C3 #3 H6 1 1 5 0 109.260 -1.289 0.036 -0.026 0.227
H6 C3 #3 C4 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070
C4 C3 #3 H7 1 1 5 0 106.854 -3.695 0.036 -0.076 0.227
H7 C3 #3 C4 5 1 1 0 106.854 -3.695 0.006 -0.004 0.070
H6 C3 #3 H7 5 1 5 0 105.640 -3.196 0.004 -0.004 0.115
H7 C3 #3 H6 5 1 5 0 105.640 -3.196 0.006 -0.006 0.115
C3 C4 #4 C5 1 1 1 0 115.022 5.414 0.036 0.101 0.206
C5 C4 #4 C3 1 1 1 0 115.022 5.414 0.026 0.072 0.206
C3 C4 #4 H9 1 1 5 0 106.946 -3.603 0.036 -0.074 0.227
H9 C4 #4 C3 5 1 1 0 106.946 -3.603 0.005 -0.003 0.070
C3 C4 #4 H10 1 1 5 0 111.252 0.703 0.036 0.014 0.227
H10 C4 #4 C3 5 1 1 0 111.252 0.703 0.002 0.000 0.070
C5 C4 #4 H9 1 1 5 0 106.579 -3.970 0.026 -0.058 0.227
H9 C4 #4 C5 5 1 1 0 106.579 -3.970 0.005 -0.003 0.070
C5 C4 #4 H10 1 1 5 0 110.199 -0.350 0.026 -0.005 0.227
H10 C4 #4 C5 5 1 1 0 110.199 -0.350 0.002 0.000 0.070
H9 C4 #4 H10 5 1 5 0 106.308 -2.528 0.005 -0.004 0.115
H10 C4 #4 H9 5 1 5 0 106.308 -2.528 0.002 -0.001 0.115
C4 C5 #5 H12 1 1 5 0 109.484 -1.065 0.026 -0.016 0.227
H12 C5 #5 C4 5 1 1 0 109.484 -1.065 0.002 0.000 0.070
C4 C5 #5 H13 1 1 5 0 109.271 -1.278 0.026 -0.019 0.227
H13 C5 #5 C4 5 1 1 0 109.271 -1.278 0.002 0.000 0.070
C4 C5 #5 N3 1 1 56 0 111.820 1.449 0.026 0.024 0.262
N3 C5 #5 C4 56 1 1 0 111.820 1.449 0.004 0.007 0.451
H12 C5 #5 H13 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H13 C5 #5 H12 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H12 C5 #5 N3 5 1 56 0 110.063 1.840 0.002 0.000 0.031
N3 C5 #5 H12 56 1 5 0 110.063 1.840 0.004 0.008 0.384
H13 C5 #5 N3 5 1 56 0 107.267 -0.956 0.002 0.000 0.031
N3 C5 #5 H13 56 1 5 0 107.267 -0.956 0.004 -0.004 0.384
N2 C6 #6 N3 56 57 56 0 121.930 1.920 -0.046 -0.095 0.431
N3 C6 #6 N2 56 57 56 0 121.930 1.920 -0.046 -0.096 0.431
N2 C6 #6 N4 56 57 56 0 119.006 -1.004 -0.046 0.050 0.431
N4 C6 #6 N2 56 57 56 0 119.006 -1.004 -0.051 0.056 0.431
N3 C6 #6 N4 56 57 56 0 119.053 -0.957 -0.046 0.048 0.431
N4 C6 #6 N3 56 57 56 0 119.053 -0.957 -0.051 0.053 0.431
C2 N1 #21 H1 1 8 23 0 105.072 -3.990 0.040 -0.125 0.309
H1 N1 #21 C2 23 8 1 0 105.072 -3.990 0.010 -0.014 0.135
C2 N1 #21 H4 1 8 23 0 106.623 -2.439 0.040 -0.076 0.309
H4 N1 #21 C2 23 8 1 0 106.623 -2.439 0.004 -0.003 0.135
H1 N1 #21 H4 23 8 23 0 101.555 -4.443 0.010 -0.021 0.190
H4 N1 #21 H1 23 8 23 0 101.555 -4.443 0.004 -0.008 0.190
C6 N2 #22 H15 57 56 36 0 120.199 -0.450 -0.046 0.004 0.068
H15 N2 #22 C6 36 56 57 0 120.199 -0.450 -0.010 0.001 0.108
C6 N2 #22 H16 57 56 36 0 120.207 -0.442 -0.046 0.003 0.068
H16 N2 #22 C6 36 56 57 0 120.207 -0.442 -0.010 0.001 0.108
H15 N2 #22 H16 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
H16 N2 #22 H15 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
C5 N3 #23 C6 1 56 57 0 126.883 7.616 0.004 0.002 0.026
C6 N3 #23 C5 57 56 1 0 126.883 7.616 -0.046 -0.342 0.386
C5 N3 #23 H14 1 56 36 0 118.264 -5.321 0.004 -0.012 0.211
H14 N3 #23 C5 36 56 1 0 118.264 -5.321 0.015 0.008 -0.040
C6 N3 #23 H14 57 56 36 0 111.088 -9.561 -0.046 0.076 0.068
H14 N3 #23 C6 36 56 57 0 111.088 -9.561 0.015 -0.040 0.108
C6 N4 #24 H17 57 56 36 0 113.764 -6.885 -0.051 0.061 0.068
H17 N4 #24 C6 36 56 57 0 113.764 -6.885 0.018 -0.034 0.108
C6 N4 #24 H18 57 56 36 0 123.007 2.358 -0.051 -0.021 0.068
H18 N4 #24 C6 36 56 57 0 123.007 2.358 -0.013 -0.008 0.108
H17 N4 #24 H18 36 56 36 0 116.135 -1.399 0.018 -0.006 0.101
H18 N4 #24 H17 36 56 36 0 116.135 -1.399 -0.013 0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2502
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O3 #26 1 41 32 32 8.022 0.251 0.178
C2 C1 O3 O1 #25 1 41 32 32 -8.184 0.261 0.178
O1 C1 O3 C2 #2 32 41 32 1 8.959 0.313 0.178
N2 C6 N3 N4 #24 56 57 56 56 1.075 0.004 0.158
N2 C6 N4 N3 #23 56 57 56 56 -1.043 0.004 0.158
N3 C6 N4 N2 #22 56 57 56 56 1.044 0.004 0.158
C2 N1 H1 H4 #9 1 8 23 23 66.206 0.000 0.000
C2 N1 H4 H1 #7 1 8 23 23 -67.229 0.000 0.000
H1 N1 H4 C2 #2 23 8 23 1 64.397 0.000 0.000
C6 N2 H15 H16 #18 57 56 36 36 4.564 0.009 0.020
C6 N2 H16 H15 #17 57 56 36 36 -4.565 0.009 0.020
H15 N2 H16 C6 #6 36 56 36 57 4.527 0.009 0.020
C5 N3 C6 H14 #16 1 56 57 36 20.922 0.192 0.020
C5 N3 H14 C6 #6 1 56 36 57 -18.923 0.157 0.020
C6 N3 H14 C5 #5 57 56 36 1 17.826 0.139 0.020
C6 N4 H17 H18 #20 57 56 36 36 -25.342 0.282 0.020
C6 N4 H18 H17 #19 57 56 36 36 27.847 0.340 0.020
H17 N4 H18 C6 #6 36 56 36 57 -25.871 0.293 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2678
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 41 1 1 1 0 -67.613 0.012 0.000 0.000 0.300
C1 C2 #2 C3 #3 H6 41 1 1 5 0 58.212 0.000 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H7 41 1 1 5 0 172.153 -0.006 0.000 0.000 -0.141
C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.504 0.095 0.000 -0.300 0.500
C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.767 -0.220 0.000 -0.300 0.500
C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.209 0.900 0.103 0.681 0.332
C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.665 0.017 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.976 0.452 0.639 -0.630 0.264
C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.839 1.226 0.000 1.263 0.000
C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.087 1.130 0.000 1.263 0.000
C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.989 0.238 -0.428 0.323 0.280
C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.740 0.065 -0.428 0.323 0.280
C3 C4 #4 C5 #5 H12 1 1 1 5 0 48.390 0.203 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H13 1 1 1 5 0 167.539 0.005 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.861 0.038 0.000 0.000 0.300
C4 C3 #3 C2 #2 H3 1 1 1 5 0 173.955 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 N1 1 1 1 8 0 55.434 -1.160 -1.420 -0.092 1.101
C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.378 -0.084 -0.870 0.775 -0.406
C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.704 0.887 0.875 0.668 -0.015
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.750 0.457 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.594 0.017 0.639 -0.630 0.264
C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.715 0.662 0.000 6.886 -0.161
C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.515 0.657 0.000 6.886 -0.161
C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.460 0.477 0.952 -0.715 -0.483
C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.838 -0.628 0.952 -0.715 -0.483
H1 N1 #21 C2 #2 H3 23 8 1 5 0 151.954 0.054 -0.152 -0.440 0.357
H3 C2 #2 C1 #1 O1 5 1 41 32 0 -141.230 -0.076 0.000 0.000 -0.106
H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.845 -0.010 0.000 0.000 -0.106
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.220 -0.832 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.721 -0.666 0.284 -1.386 0.314
H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.683 -0.293 -0.152 -0.440 0.357
H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.741 0.000 -0.744 -1.235 0.337
H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.376 -1.105 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.935 -0.061 0.284 -1.386 0.314
H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.800 -1.536 -0.744 -1.235 0.337
H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.467 0.030 0.284 -1.386 0.314
H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.221 -1.105 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.943 -1.011 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.207 -0.535 0.284 -1.386 0.314
H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.807 0.032 0.000 0.000 0.324
H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.114 -0.004 0.284 -1.386 0.314
H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.736 -0.945 0.284 -1.386 0.314
H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.864 0.011 0.000 0.000 0.324
H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.622 -0.757 -0.958 -0.629 -0.372
H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.080 -1.252 -0.958 -0.629 -0.372
H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.212 0.012 0.000 4.688 0.107
H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.018 0.129 0.000 4.688 0.107
H15 N2 #22 C6 #6 N3 36 56 57 56 0 -0.968 0.108 0.000 4.688 0.107
H15 N2 #22 C6 #6 N4 36 56 57 56 0 -179.739 0.000 0.000 4.688 0.107
H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.685 0.028 0.000 4.688 0.107
H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.545 0.149 0.000 4.688 0.107
H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.531 0.494 0.000 4.688 0.107
H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.663 0.612 0.000 4.688 0.107
H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.221 0.306 0.000 4.688 0.107
H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.973 0.180 0.000 4.688 0.107
N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.820 0.098 0.000 0.600 0.000
N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.255 0.039 0.000 0.600 0.000
TOTAL TORSION STRAIN ENERGY = -2.4669
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-225.336 21.630 50.740 -29.110 -244.499 -2.467
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.226 0.290 0.804 -0.514 0.000 3.961 0.068
C5 #5 C1 #1 3.421 0.060 0.413 -0.352 28.399 3.961 0.068
C5 #5 C2 #2 3.506 -0.002 0.287 -0.289 3.763 3.938 0.068
C6 #6 C1 #1 3.150 0.404 0.981 -0.577 112.836 3.938 0.068
C6 #6 C2 #2 4.230 -0.057 0.025 -0.081 15.269 3.914 0.068
C6 #6 C3 #3 4.118 -0.062 0.035 -0.097 0.000 3.914 0.068
C6 #6 C4 #4 3.686 -0.056 0.145 -0.201 0.000 3.914 0.068
H1 #7 C1 #1 2.448 0.584 1.036 -0.451 32.516 3.299 0.033
H1 #7 C3 #3 2.891 0.006 0.155 -0.149 0.000 3.276 0.033
H1 #7 C4 #4 3.017 -0.020 0.093 -0.113 0.000 3.276 0.033
H3 #8 C4 #4 3.549 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #8 H1 #7 2.880 -0.020 0.014 -0.035 0.000 2.792 0.021
H4 #9 C1 #1 2.761 0.078 0.286 -0.208 28.896 3.299 0.033
H4 #9 C3 #3 3.346 -0.032 0.025 -0.058 0.000 3.276 0.033
H4 #9 H3 #8 2.255 0.106 0.275 -0.169 0.000 2.792 0.021
H6 #10 C1 #1 2.767 0.348 0.669 -0.321 0.000 3.633 0.027
H6 #10 C5 #5 2.682 0.475 0.851 -0.377 0.000 3.599 0.028
H6 #10 H3 #8 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H7 #11 C1 #1 3.472 -0.025 0.049 -0.074 0.000 3.633 0.027
H7 #11 C5 #5 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #11 H3 #8 2.401 0.106 0.278 -0.172 0.000 2.970 0.022
H9 #12 C2 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H9 #12 H6 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H9 #12 H7 #11 2.256 0.283 0.539 -0.256 0.000 2.970 0.022
H10 #13 C1 #1 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H10 #13 C2 #2 2.782 0.288 0.586 -0.298 0.000 3.599 0.028
H10 #13 H1 #7 2.376 0.032 0.152 -0.121 0.000 2.792 0.021
H10 #13 H6 #10 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #13 H7 #11 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H12 #14 C1 #1 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H12 #14 C2 #2 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H12 #14 C3 #3 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H12 #14 C6 #6 2.662 0.472 0.853 -0.380 0.000 3.563 0.029
H12 #14 H6 #10 2.399 0.108 0.280 -0.172 0.000 2.970 0.022
H12 #14 H9 #12 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H12 #14 H10 #13 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #15 C3 #3 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028
H13 #15 C6 #6 3.036 0.041 0.204 -0.163 0.000 3.563 0.029
H13 #15 H9 #12 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H13 #15 H10 #13 2.533 0.030 0.152 -0.121 0.000 2.970 0.022
H14 #16 C1 #1 2.301 1.202 1.872 -0.670 57.580 3.299 0.033
H14 #16 C2 #2 3.017 -0.020 0.093 -0.113 7.991 3.276 0.033
H14 #16 C3 #3 3.138 -0.031 0.057 -0.088 0.000 3.276 0.033
H14 #16 C4 #4 2.582 0.251 0.560 -0.309 0.000 3.276 0.033
H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.777 2.614 0.022
H14 #16 H10 #13 2.440 0.010 0.112 -0.102 0.000 2.792 0.021
H14 #16 H12 #14 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H14 #16 H13 #15 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H15 #17 C5 #5 2.645 0.167 0.432 -0.265 18.163 3.276 0.033
H15 #17 H12 #14 2.167 0.203 0.422 -0.218 0.000 2.792 0.021
H15 #17 H13 #15 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021
H17 #19 C1 #1 2.482 0.489 0.903 -0.414 53.472 3.299 0.033
H17 #19 H14 #16 2.055 0.170 0.376 -0.205 31.940 2.614 0.022
H18 #20 H16 #18 2.352 -0.005 0.080 -0.086 27.993 2.614 0.022
N1 #21 C4 #4 3.083 0.704 1.440 -0.736 0.000 3.984 0.070
N1 #21 C5 #5 4.175 -0.065 0.038 -0.103 -25.493 3.984 0.070
N1 #21 H6 #10 3.444 -0.022 0.061 -0.084 0.000 3.667 0.028
N1 #21 H7 #11 2.745 0.442 0.804 -0.361 0.000 3.667 0.028
N1 #21 H9 #12 3.849 -0.026 0.015 -0.040 0.000 3.667 0.028
N1 #21 H10 #13 2.671 0.622 1.052 -0.430 0.000 3.667 0.028
N2 #22 C1 #1 4.199 -0.054 0.022 -0.076 -68.440 3.846 0.068
N2 #22 C4 #4 4.349 -0.046 0.013 -0.058 0.000 3.819 0.068
N2 #22 C5 #5 2.945 0.723 1.458 -0.735 -26.332 3.819 0.068
N2 #22 H12 #14 2.671 0.274 0.592 -0.319 0.000 3.409 0.033
N2 #22 H13 #15 3.304 -0.032 0.049 -0.080 0.000 3.409 0.033
N2 #22 H14 #16 3.199 -0.035 0.029 -0.064 -33.343 3.146 0.036
N2 #22 H17 #19 3.180 -0.036 0.031 -0.067 -33.538 3.146 0.036
N2 #22 H18 #20 2.557 0.161 0.438 -0.277 -41.560 3.146 0.036
N3 #23 C1 #1 2.793 1.575 2.645 -1.070 -89.340 3.846 0.068
N3 #23 C2 #2 3.471 -0.029 0.226 -0.255 -13.060 3.819 0.068
N3 #23 C3 #3 3.190 0.169 0.609 -0.439 0.000 3.819 0.068
N3 #23 H6 #10 3.322 -0.032 0.046 -0.078 0.000 3.409 0.033
N3 #23 H9 #12 3.380 -0.033 0.037 -0.069 0.000 3.409 0.033
N3 #23 H10 #13 2.688 0.248 0.554 -0.306 0.000 3.409 0.033
N3 #23 H15 #17 2.564 0.152 0.424 -0.272 -36.191 3.146 0.036
N3 #23 H16 #18 3.244 -0.035 0.024 -0.059 -28.726 3.146 0.036
N3 #23 H17 #19 2.435 0.363 0.742 -0.379 -38.082 3.146 0.036
N3 #23 H18 #20 3.224 -0.035 0.026 -0.061 -28.900 3.146 0.036
N3 #23 N1 #21 4.072 -0.064 0.036 -0.100 67.336 3.872 0.069
N4 #24 C1 #1 3.120 0.312 0.839 -0.526 -91.742 3.846 0.068
N4 #24 C5 #5 3.668 -0.064 0.114 -0.178 -21.213 3.819 0.068
N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.870 3.146 0.036
N4 #24 H15 #17 3.215 -0.035 0.027 -0.062 -33.180 3.146 0.036
N4 #24 H16 #18 2.509 0.226 0.539 -0.313 -42.336 3.146 0.036
O1 #25 C3 #3 3.321 0.030 0.360 -0.329 0.000 3.795 0.069
O1 #25 C4 #4 3.487 -0.040 0.199 -0.240 0.000 3.795 0.069
O1 #25 C5 #5 3.515 -0.047 0.181 -0.227 -27.461 3.795 0.069
O1 #25 C6 #6 2.912 0.712 1.450 -0.739 -121.065 3.767 0.070
O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.257 2.494 0.019
O1 #25 H3 #8 3.205 -0.031 0.064 -0.095 0.000 3.368 0.034
O1 #25 H10 #13 3.295 -0.034 0.045 -0.079 0.000 3.368 0.034
O1 #25 H14 #16 1.677 0.999 1.481 -0.482 -77.861 2.494 0.019
O1 #25 H17 #19 1.761 0.600 0.954 -0.354 -74.258 2.494 0.019
O1 #25 N1 #21 2.684 2.591 4.030 -1.439 81.178 3.850 0.070
O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.210 3.650 0.074
O1 #25 N3 #23 2.515 3.096 4.734 -1.638 98.371 3.650 0.074
O1 #25 N4 #24 2.631 1.881 3.109 -1.228 107.745 3.650 0.074
O3 #26 C3 #3 3.084 0.309 0.840 -0.531 0.000 3.795 0.069
O3 #26 C4 #4 3.898 -0.067 0.049 -0.116 0.000 3.795 0.069
O3 #26 C5 #5 3.791 -0.069 0.070 -0.139 -25.493 3.795 0.069
O3 #26 C6 #6 3.093 0.254 0.756 -0.502 -114.113 3.767 0.070
O3 #26 H3 #8 2.628 0.307 0.652 -0.345 0.000 3.368 0.034
O3 #26 H6 #10 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
O3 #26 N1 #21 3.642 -0.060 0.141 -0.201 60.101 3.850 0.070
O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.130 3.650 0.074
O3 #26 N3 #23 3.188 0.037 0.395 -0.358 77.931 3.650 0.074
O3 #26 N4 #24 3.027 0.217 0.717 -0.499 93.876 3.650 0.074
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BARIUM OXALATE MONOHYDRATE 981051405
New Structure Name/Conformational Index: BAOXLM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M
O1F #5 O2CM O2F #6 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41
O1F #5 32 O2F #6 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000
O1F #5 -0.500 O2F #6 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800
O1F #5 -0.900 O2F #6 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 278.92571
Bond Stretching 5.22012
Angle Bending 10.65904
Out-of-Plane Bending 0.00000
Stretch-Bend 3.20158
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 4.47312
vdW Attraction -2.29138
Net vdW 2.18173
Electrostatic 257.66323
RMS gradient = 1.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
O2 #2 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
C1 #3 C1F #4 41 41 0 1.559 1.443 0.116 3.917 5.029
C1F #4 O1F #5 41 32 0 1.283 1.261 0.022 0.326 9.756
C1F #4 O2F #6 41 32 0 1.283 1.261 0.022 0.326 9.756
TOTAL BOND STRAIN ENERGY = 5.2201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
O1 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
O2 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O1F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O2F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
O1F C1F #4 O2F 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
TOTAL ANGLE STRAIN ENERGY = 10.6590
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2 C1 #3 O1 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O1 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O1 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O2 41 41 32 0 116.861 9.167 0.116 0.804 0.300
C1 C1F #4 O1F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O1F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1 C1F #4 O2F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
O1F C1F #4 O2F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2F C1F #4 O1F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 3.2016
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1F #4 32 41 32 41 0.000 0.000 0.180
O1 C1 C1F O2 #2 32 41 41 32 0.000 0.000 0.180
O2 C1 C1F O1 #1 32 41 41 32 0.000 0.000 0.180
C1 C1F O1F O2F #6 41 41 32 32 0.000 0.000 0.180
C1 C1F O2F O1F #5 41 41 32 32 0.000 0.000 0.180
O1F C1F O2F C1 #3 32 41 32 41 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C1F #4 O1F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #3 C1F #4 O2F 32 41 41 32 0 180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O1F 32 41 41 32 0 -180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O2F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
259.845 2.182 4.473 -2.291 257.663 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1F #5 O1 #1 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O2 #2 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 981051405
New Structure Name/Conformational Index: BBSPRT10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C
O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS
C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB
H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC
H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7
O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3
C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37
H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5
H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570
O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658
C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150
C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150
H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.55386
Bond Stretching 2.36707
Angle Bending 5.89776
Out-of-Plane Bending 0.02771
Stretch-Bend 0.02138
Bond Torsion
Rotatable Bonds -8.47150
Ring Bonds 1.85243
Total Torsion -6.61907
Nonbonded
vdW Repulsion 39.90446
vdW Attraction -24.47987
Net vdW 15.42460
Electrostatic -30.67330
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C7 #14 13 37 0 1.891 1.891 0.000 0.000 3.031
S1 #2 C1 #8 15 3 0 1.722 1.748 -0.026 0.181 3.536
S1 #2 C3 #10 15 20 0 1.815 1.822 -0.007 0.010 2.757
S2 #3 O2 #5 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #3 O3 #6 18 32 0 1.445 1.450 -0.005 0.021 10.748
S2 #3 N1 #7 18 43 0 1.680 1.710 -0.030 0.220 3.301
S2 #3 C4 #11 18 37 0 1.773 1.770 0.003 0.002 3.281
O1 #4 C1 #8 7 3 0 1.211 1.222 -0.011 0.118 12.950
N1 #7 C2 #9 43 20 0 1.506 1.487 0.019 0.095 3.737
N1 #7 H1 #17 43 28 0 1.022 1.028 -0.006 0.019 6.265
C1 #8 C2 #9 3 20 0 1.565 1.530 0.035 0.272 3.298
C2 #9 C3 #10 20 20 0 1.552 1.526 0.026 0.164 3.663
C2 #9 H2 #18 20 5 0 1.100 1.093 0.007 0.017 4.852
C3 #10 H31 #19 20 5 0 1.096 1.093 0.003 0.003 4.852
C3 #10 H32 #20 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.231 5.573
C4 #11 C9 #16 37 37 0 1.399 1.374 0.025 0.238 5.573
C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.189 5.573
C5 #12 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #13 C7 #14 37 37 0 1.396 1.374 0.022 0.179 5.573
C6 #13 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #14 C8 #15 37 37 0 1.396 1.374 0.022 0.183 5.573
C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.187 5.573
C8 #15 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #16 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 2.3671
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 79.842 -2.865 0.306 1.666
O2 S2 #3 O3 32 18 32 0 122.335 120.924 1.411 0.068 1.569
O2 S2 #3 N1 32 18 43 0 107.077 108.548 -1.471 0.075 1.569
O2 S2 #3 C4 32 18 37 0 108.416 105.280 3.136 0.316 1.497
O3 S2 #3 N1 32 18 43 0 106.199 108.548 -2.349 0.193 1.569
O3 S2 #3 C4 32 18 37 0 108.213 105.280 2.933 0.277 1.497
N1 S2 #3 C4 43 18 37 0 102.914 99.200 3.714 0.417 1.416
S2 N1 #7 C2 18 43 20 0 125.004 123.768 1.236 0.032 0.961
S2 N1 #7 H1 18 43 28 0 111.256 116.881 -5.625 0.453 0.628
C2 N1 #7 H1 20 43 28 0 117.656 115.000 2.656 0.095 0.626
S1 C1 #8 O1 15 3 7 0 127.990 123.313 4.677 0.511 1.101
S1 C1 #8 C2 15 3 20 4 94.708 91.041 3.667 0.386 1.345
O1 C1 #8 C2 7 3 20 0 137.278 129.492 7.786 0.896 0.713
N1 C2 #9 C1 43 20 3 0 117.805 116.707 1.098 0.025 0.960
N1 C2 #9 C3 43 20 20 0 116.117 116.540 -0.423 0.004 0.964
N1 C2 #9 H2 43 20 5 0 109.238 111.686 -2.448 0.088 0.655
C1 C2 #9 C3 3 20 20 4 89.928 88.961 0.967 0.031 1.524
C1 C2 #9 H2 3 20 5 0 111.004 112.989 -1.985 0.055 0.624
C3 C2 #9 H2 20 20 5 0 111.627 113.940 -2.313 0.067 0.564
S1 C3 #10 C2 15 20 20 4 91.584 90.483 1.101 0.035 1.324
S1 C3 #10 H31 15 20 5 0 113.400 114.339 -0.939 0.011 0.562
S1 C3 #10 H32 15 20 5 0 114.919 114.339 0.580 0.004 0.562
C2 C3 #10 H31 20 20 5 0 114.380 113.940 0.440 0.002 0.564
C2 C3 #10 H32 20 20 5 0 114.125 113.940 0.185 0.000 0.564
H31 C3 #10 H32 5 20 5 0 107.964 109.107 -1.143 0.013 0.439
S2 C4 #11 C5 18 37 37 0 119.362 113.991 5.371 0.626 1.029
S2 C4 #11 C9 18 37 37 0 119.848 113.991 5.857 0.742 1.029
C5 C4 #11 C9 37 37 37 0 120.762 119.977 0.785 0.009 0.669
C4 C5 #12 C6 37 37 37 0 119.475 119.977 -0.502 0.004 0.669
C4 C5 #12 H5 37 37 5 0 120.951 120.571 0.380 0.002 0.563
C6 C5 #12 H5 37 37 5 0 119.573 120.571 -0.998 0.012 0.563
C5 C6 #13 C7 37 37 37 0 119.797 119.977 -0.180 0.000 0.669
C5 C6 #13 H6 37 37 5 0 119.593 120.571 -0.978 0.012 0.563
C7 C6 #13 H6 37 37 5 0 120.610 120.571 0.039 0.000 0.563
BR1 C7 #14 C6 13 37 37 0 119.681 118.117 1.564 0.049 0.917
BR1 C7 #14 C8 13 37 37 0 119.633 118.117 1.516 0.046 0.917
C6 C7 #14 C8 37 37 37 0 120.686 119.977 0.709 0.007 0.669
C7 C8 #15 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669
C7 C8 #15 H8 37 37 5 0 120.557 120.571 -0.014 0.000 0.563
C9 C8 #15 H8 37 37 5 0 119.667 120.571 -0.904 0.010 0.563
C4 C9 #16 C8 37 37 37 0 119.487 119.977 -0.489 0.004 0.669
C4 C9 #16 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563
C8 C9 #16 H9 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.8978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 -2.865 -0.026 0.056 0.300
C3 S1 #2 C1 20 15 3 4 76.977 -2.865 -0.007 0.015 0.300
O2 S2 #3 O3 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O3 S2 #3 O2 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O2 S2 #3 N1 32 18 43 0 107.077 -1.471 -0.005 0.007 0.384
N1 S2 #3 O2 43 18 32 0 107.077 -1.471 -0.030 0.031 0.281
O2 S2 #3 C4 32 18 37 0 108.416 3.136 -0.005 -0.011 0.300
C4 S2 #3 O2 37 18 32 0 108.416 3.136 0.003 0.007 0.300
O3 S2 #3 N1 32 18 43 0 106.199 -2.349 -0.005 0.012 0.384
N1 S2 #3 O3 43 18 32 0 106.199 -2.349 -0.030 0.049 0.281
O3 S2 #3 C4 32 18 37 0 108.213 2.933 -0.005 -0.011 0.300
C4 S2 #3 O3 37 18 32 0 108.213 2.933 0.003 0.007 0.300
N1 S2 #3 C4 43 18 37 0 102.914 3.714 -0.030 -0.083 0.300
C4 S2 #3 N1 37 18 43 0 102.914 3.714 0.003 0.009 0.300
S2 N1 #7 C2 18 43 20 0 125.004 1.236 -0.030 -0.046 0.500
C2 N1 #7 S2 20 43 18 0 125.004 1.236 0.019 0.018 0.300
S2 N1 #7 H1 18 43 28 0 111.256 -5.625 -0.030 0.146 0.350
H1 N1 #7 S2 28 43 18 0 111.256 -5.625 -0.006 0.005 0.050
C2 N1 #7 H1 20 43 28 0 117.656 2.656 0.019 0.038 0.300
H1 N1 #7 C2 28 43 20 0 117.656 2.656 -0.006 -0.004 0.100
S1 C1 #8 O1 15 3 7 0 127.990 4.677 -0.026 -0.153 0.500
O1 C1 #8 S1 7 3 15 0 127.990 4.677 -0.011 -0.039 0.300
S1 C1 #8 C2 15 3 20 4 94.708 3.667 -0.026 -0.120 0.500
C2 C1 #8 S1 20 3 15 4 94.708 3.667 0.035 0.097 0.300
O1 C1 #8 C2 7 3 20 0 137.278 7.786 -0.011 -0.188 0.865
C2 C1 #8 O1 20 3 7 0 137.278 7.786 0.035 -0.124 -0.181
N1 C2 #9 C1 43 20 3 0 117.805 1.098 0.019 0.016 0.300
C1 C2 #9 N1 3 20 43 0 117.805 1.098 0.035 0.029 0.300
N1 C2 #9 C3 43 20 20 0 116.117 -0.423 0.019 -0.006 0.300
C3 C2 #9 N1 20 20 43 0 116.117 -0.423 0.026 -0.008 0.300
N1 C2 #9 H2 43 20 5 0 109.238 -2.448 0.019 -0.035 0.300
H2 C2 #9 N1 5 20 43 0 109.238 -2.448 0.007 -0.004 0.100
C1 C2 #9 C3 3 20 20 4 89.928 0.967 0.035 0.052 0.607
C3 C2 #9 C1 20 20 3 4 89.928 0.967 0.026 0.027 0.437
C1 C2 #9 H2 3 20 5 0 111.004 -1.985 0.035 0.009 -0.049
H2 C2 #9 C1 5 20 3 0 111.004 -1.985 0.007 -0.006 0.171
C3 C2 #9 H2 20 20 5 0 111.627 -2.313 0.026 -0.012 0.079
H2 C2 #9 C3 5 20 20 0 111.627 -2.313 0.007 -0.004 0.101
S1 C3 #10 C2 15 20 20 4 91.584 1.101 -0.007 -0.010 0.500
C2 C3 #10 S1 20 20 15 4 91.584 1.101 0.026 0.021 0.300
S1 C3 #10 H31 15 20 5 0 113.400 -0.939 -0.007 0.006 0.350
H31 C3 #10 S1 5 20 15 0 113.400 -0.939 0.003 0.000 0.050
S1 C3 #10 H32 15 20 5 0 114.919 0.580 -0.007 -0.004 0.350
H32 C3 #10 S1 5 20 15 0 114.919 0.580 0.001 0.000 0.050
C2 C3 #10 H31 20 20 5 0 114.380 0.440 0.026 0.002 0.079
H31 C3 #10 C2 5 20 20 0 114.380 0.440 0.003 0.000 0.101
C2 C3 #10 H32 20 20 5 0 114.125 0.185 0.026 0.001 0.079
H32 C3 #10 C2 5 20 20 0 114.125 0.185 0.001 0.000 0.101
H31 C3 #10 H32 5 20 5 0 107.964 -1.143 0.003 -0.002 0.182
H32 C3 #10 H31 5 20 5 0 107.964 -1.143 0.001 -0.001 0.182
S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.021 0.500
C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.100 0.300
S2 C4 #11 C9 18 37 37 0 119.848 5.857 0.003 0.023 0.500
C9 C4 #11 S2 37 37 18 0 119.848 5.857 0.025 0.110 0.300
C5 C4 #11 C9 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C9 C4 #11 C5 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C4 C5 #12 C6 37 37 37 0 119.475 -0.502 0.025 0.013 -0.411
C6 C5 #12 C4 37 37 37 0 119.475 -0.502 0.022 0.011 -0.411
C4 C5 #12 H5 37 37 5 0 120.951 0.380 0.025 0.006 0.250
H5 C5 #12 C4 5 37 37 0 120.951 0.380 0.004 0.001 0.279
C6 C5 #12 H5 37 37 5 0 119.573 -0.998 0.022 -0.014 0.250
H5 C5 #12 C6 5 37 37 0 119.573 -0.998 0.004 -0.003 0.279
C5 C6 #13 C7 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C7 C6 #13 C5 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C5 C6 #13 H6 37 37 5 0 119.593 -0.978 0.022 -0.014 0.250
H6 C6 #13 C5 5 37 37 0 119.593 -0.978 0.003 -0.002 0.279
C7 C6 #13 H6 37 37 5 0 120.610 0.039 0.022 0.001 0.250
H6 C6 #13 C7 5 37 37 0 120.610 0.039 0.003 0.000 0.279
BR1 C7 #14 C6 13 37 37 0 119.681 1.564 0.000 -0.001 0.500
C6 C7 #14 BR1 37 37 13 0 119.681 1.564 0.022 0.025 0.300
BR1 C7 #14 C8 13 37 37 0 119.633 1.516 0.000 -0.001 0.500
C8 C7 #14 BR1 37 37 13 0 119.633 1.516 0.022 0.025 0.300
C6 C7 #14 C8 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C8 C7 #14 C6 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C7 C8 #15 C9 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C9 C8 #15 C7 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C7 C8 #15 H8 37 37 5 0 120.557 -0.014 0.022 0.000 0.250
H8 C8 #15 C7 5 37 37 0 120.557 -0.014 0.003 0.000 0.279
C9 C8 #15 H8 37 37 5 0 119.667 -0.904 0.022 -0.013 0.250
H8 C8 #15 C9 5 37 37 0 119.667 -0.904 0.003 -0.002 0.279
C4 C9 #16 C8 37 37 37 0 119.487 -0.489 0.025 0.013 -0.411
C8 C9 #16 C4 37 37 37 0 119.487 -0.489 0.022 0.011 -0.411
C4 C9 #16 H9 37 37 5 0 120.986 0.415 0.025 0.007 0.250
H9 C9 #16 C4 5 37 37 0 120.986 0.415 0.004 0.001 0.279
C8 C9 #16 H9 37 37 5 0 119.525 -1.046 0.022 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0214
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C2 H1 #17 18 43 20 28 26.224 0.000 0.000
S2 N1 H1 C2 #9 18 43 28 20 -22.854 0.000 0.000
C2 N1 H1 S2 #3 20 43 28 18 24.120 0.000 0.000
S1 C1 O1 C2 #9 15 3 7 20 -1.576 0.007 0.130
S1 C1 C2 O1 #4 15 3 20 7 1.246 0.004 0.130
O1 C1 C2 S1 #2 7 3 20 15 -1.831 0.010 0.130
S2 C4 C5 C9 #16 18 37 37 37 -1.638 0.002 0.035
S2 C4 C9 C5 #12 18 37 37 37 1.646 0.002 0.035
C5 C4 C9 S2 #3 37 37 37 18 -1.661 0.002 0.035
C4 C5 C6 H5 #21 37 37 37 5 -0.212 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.215 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.212 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 -0.100 0.000 0.015
C5 C6 H6 C7 #14 37 37 5 37 0.099 0.000 0.015
C7 C6 H6 C5 #12 37 37 5 37 -0.100 0.000 0.015
BR1 C7 C6 C8 #15 13 37 37 37 0.310 0.000 0.035
BR1 C7 C8 C6 #13 13 37 37 37 -0.310 0.000 0.035
C6 C7 C8 BR1 #1 37 37 37 13 0.313 0.000 0.035
C7 C8 C9 H8 #23 37 37 37 5 0.232 0.000 0.015
C7 C8 H8 C9 #16 37 37 5 37 -0.234 0.000 0.015
C9 C8 H8 C7 #14 37 37 5 37 0.232 0.000 0.015
C4 C9 C8 H9 #24 37 37 37 5 -0.248 0.000 0.015
C4 C9 H9 C8 #15 37 37 5 37 0.252 0.000 0.015
C8 C9 H9 C4 #11 37 37 5 37 -0.248 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0277
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.952 0.000 0.000 7.000 0.000
BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.164 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 H8 13 37 37 5 0 0.285 0.000 0.000 7.000 0.000
S1 C1 #8 C2 #9 N1 15 3 20 43 0 -141.041 -0.218 0.000 0.000 -0.300
S1 C1 #8 C2 #9 C3 15 3 20 20 4 -21.239 -0.216 0.000 0.000 -0.300
S1 C1 #8 C2 #9 H2 15 3 20 5 0 91.983 -0.166 0.000 0.000 -0.300
S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.298 0.144 0.000 0.000 0.200
S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.041 0.000 0.000 0.000 0.000
S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.608 0.114 0.000 0.000 0.200
S2 N1 #7 C2 #9 C1 18 43 20 3 0 -100.844 0.228 0.000 0.000 0.297
S2 N1 #7 C2 #9 C3 18 43 20 20 0 154.267 0.116 0.000 0.000 0.297
S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.979 0.172 0.000 0.000 0.297
S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.571 0.000 0.000 7.000 0.000
S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.676 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 C8 18 37 37 37 0 -179.500 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 H9 18 37 37 5 0 0.211 0.000 0.000 7.000 0.000
O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.884 0.168 0.000 1.423 0.000
O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.122 0.273 0.000 0.400 0.400
O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.923 0.000 0.000 0.000 0.000
O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.854 -0.065 0.000 0.000 -0.131
O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.157 0.000 0.000 0.000 0.350
O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.147 0.143 0.528 0.342 0.000
O2 S2 #3 C4 #11 C5 32 18 37 37 0 -166.011 -0.137 -0.173 -0.965 -0.610
O2 S2 #3 C4 #11 C9 32 18 37 37 0 12.101 -0.764 -0.173 -0.965 -0.610
O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.629 0.041 0.000 0.000 0.350
O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.932 0.542 0.528 0.342 0.000
O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.340 -0.705 -0.173 -0.965 -0.610
O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.772 -0.660 -0.173 -0.965 -0.610
N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.793 -1.664 0.228 -1.741 -0.371
N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.096 -1.872 0.228 -1.741 -0.371
N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.636 0.128 0.000 0.000 0.200
N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.393 0.152 0.000 0.000 0.200
C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.643 0.262 0.000 0.000 0.336
C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.868 0.243 0.000 0.000 0.336
C1 S1 #2 C3 #10 H32 3 15 20 5 0 -136.270 0.279 0.000 0.000 0.336
C1 C2 #9 N1 #7 H1 3 20 43 28 0 49.230 0.023 0.000 0.000 0.297
C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.621 0.056 0.000 0.000 0.083
C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.350 0.065 0.000 0.000 0.083
C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.017 0.012 0.000 0.000 0.350
C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.534 0.144 0.000 1.423 0.000
C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.659 0.004 0.000 0.000 0.297
C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.679 -3.951 -2.014 -1.646 -2.068
C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.607 0.001 0.000 7.000 0.000
C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.279 0.001 0.000 7.000 0.000
C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.482 0.000 0.000 7.000 0.000
C4 C9 #16 C8 #15 H8 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C5 C4 #11 C9 #16 C8 37 37 37 37 0 -1.415 0.004 0.000 7.000 0.000
C5 C4 #11 C9 #16 H9 37 37 37 5 0 178.295 0.006 0.000 7.000 0.000
C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000
C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.477 0.005 0.000 7.000 0.000
C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.375 0.000 0.000 7.000 0.000
C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.355 0.001 0.000 7.000 0.000
C7 C6 #13 C5 #12 H5 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C7 C8 #15 C9 #16 H9 37 37 37 5 0 -179.233 0.001 0.000 7.000 0.000
C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C9 C4 #11 C5 #12 H5 37 37 37 5 0 -178.769 0.003 0.000 7.000 0.000
H1 N1 #7 C2 #9 H2 28 43 20 5 0 177.053 0.002 0.000 0.000 0.297
H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.730 0.204 0.000 0.000 0.424
H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.701 0.259 0.000 0.000 0.424
H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.500 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -6.6191
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.720 15.425 39.904 -24.480 -30.673 -8.472
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 S1 #2 5.196 -0.112 0.016 -0.128 -32.794 4.203 0.258
O1 #4 S2 #3 4.175 -0.100 0.036 -0.137 -64.822 3.784 0.130
N1 #7 S1 #2 3.752 -0.037 0.474 -0.511 20.284 4.162 0.130
N1 #7 O1 #4 3.267 0.021 0.345 -0.324 37.022 3.717 0.070
C1 #8 S2 #3 3.843 -0.127 0.217 -0.345 60.911 3.990 0.135
C2 #9 O2 #5 3.256 0.079 0.453 -0.374 -17.629 3.795 0.069
C2 #9 O3 #6 3.933 -0.066 0.044 -0.109 -14.633 3.795 0.069
C3 #10 S2 #3 4.151 -0.125 0.075 -0.200 18.614 3.968 0.135
C3 #10 O1 #4 3.383 -0.021 0.238 -0.259 -8.974 3.747 0.067
C4 #11 BR1 #1 4.668 -0.129 0.050 -0.179 0.070 4.265 0.162
C4 #11 O1 #4 3.508 -0.010 0.239 -0.249 0.479 3.916 0.061
C4 #11 C1 #8 3.630 0.005 0.299 -0.293 -0.534 4.095 0.067
C4 #11 C2 #9 3.254 0.407 0.980 -0.572 -0.244 4.075 0.067
C5 #12 BR1 #1 4.159 -0.158 0.222 -0.381 0.985 4.265 0.162
C5 #12 O1 #4 3.432 0.024 0.311 -0.287 8.154 3.916 0.061
C5 #12 O2 #5 3.887 -0.064 0.080 -0.144 6.168 3.955 0.064
C5 #12 O3 #6 2.997 0.873 1.649 -0.776 7.969 3.955 0.064
C5 #12 N1 #7 3.401 0.154 0.580 -0.426 9.365 4.055 0.068
C5 #12 C1 #8 3.951 -0.064 0.105 -0.169 -8.192 4.095 0.067
C5 #12 C2 #9 4.013 -0.066 0.081 -0.147 -4.413 4.075 0.067
C6 #13 S2 #3 4.044 -0.133 0.159 -0.292 -13.204 4.100 0.133
C6 #13 O1 #4 3.761 -0.057 0.101 -0.158 7.449 3.916 0.061
C6 #13 O3 #6 4.364 -0.050 0.018 -0.067 7.335 3.955 0.064
C6 #13 N1 #7 4.633 -0.045 0.012 -0.057 9.201 4.055 0.068
C6 #13 C1 #8 4.557 -0.050 0.017 -0.066 -7.114 4.095 0.067
C7 #14 S2 #3 4.551 -0.100 0.034 -0.134 11.592 4.100 0.133
C7 #14 O1 #4 4.137 -0.055 0.030 -0.085 -5.018 3.916 0.061
C7 #14 C4 #11 2.778 4.198 6.122 -1.924 -0.088 4.193 0.068
C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.189 4.100 0.133
C8 #15 O1 #4 4.224 -0.051 0.023 -0.074 6.643 3.916 0.061
C8 #15 O2 #5 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064
C8 #15 C1 #8 4.618 -0.047 0.014 -0.061 -7.021 4.095 0.067
C8 #15 C2 #9 4.706 -0.042 0.010 -0.052 -3.770 4.075 0.067
C8 #15 C5 #12 2.802 3.865 5.688 -1.823 1.965 4.193 0.068
C9 #16 BR1 #1 4.159 -0.158 0.223 -0.381 0.985 4.265 0.162
C9 #16 O1 #4 3.933 -0.061 0.057 -0.118 7.128 3.916 0.061
C9 #16 O2 #5 2.943 1.111 1.983 -0.872 8.114 3.955 0.064
C9 #16 O3 #6 3.831 -0.062 0.097 -0.159 6.257 3.955 0.064
C9 #16 N1 #7 3.608 -0.001 0.290 -0.291 8.835 4.055 0.068
C9 #16 C1 #8 4.020 -0.066 0.085 -0.151 -8.054 4.095 0.067
C9 #16 C2 #9 3.700 -0.027 0.222 -0.250 -4.782 4.075 0.067
C9 #16 C6 #13 2.801 3.870 5.695 -1.825 1.965 4.193 0.068
H1 #17 O3 #6 2.510 -0.019 0.017 -0.036 -26.559 2.494 0.019
H1 #17 C1 #8 2.906 0.008 0.158 -0.150 23.284 3.299 0.033
H1 #17 C3 #10 2.904 0.003 0.148 -0.145 7.685 3.276 0.033
H1 #17 C4 #11 3.222 -0.027 0.063 -0.090 -0.288 3.403 0.031
H1 #17 C5 #12 3.543 -0.029 0.019 -0.048 -5.822 3.403 0.031
H2 #18 S1 #2 2.921 0.776 1.382 -0.606 0.000 3.929 0.044
H2 #18 S2 #3 2.907 0.337 0.807 -0.469 0.000 3.643 0.054
H2 #18 O1 #4 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H2 #18 O2 #5 2.888 0.040 0.227 -0.187 0.000 3.368 0.034
H2 #18 C4 #11 3.192 0.051 0.202 -0.151 0.000 3.793 0.025
H2 #18 C9 #16 3.235 0.035 0.173 -0.138 0.000 3.793 0.025
H31 #19 N1 #7 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H31 #19 C1 #8 2.795 0.301 0.601 -0.300 0.000 3.633 0.027
H31 #19 H1 #17 2.675 -0.020 0.036 -0.056 0.000 2.792 0.021
H31 #19 H2 #18 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H32 #20 N1 #7 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H32 #20 C1 #8 3.126 0.028 0.174 -0.146 0.000 3.633 0.027
H32 #20 H2 #18 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H5 #21 S2 #3 2.893 0.365 0.849 -0.484 18.368 3.643 0.054
H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.899 3.368 0.034
H5 #21 N1 #7 3.386 -0.026 0.057 -0.083 -12.539 3.563 0.030
H5 #21 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H5 #21 C8 #15 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C9 #16 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 BR1 #1 2.971 0.693 1.332 -0.639 -1.373 3.900 0.055
H6 #22 C4 #11 3.399 -0.004 0.096 -0.101 -0.097 3.793 0.025
H6 #22 C8 #15 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H6 #22 C9 #16 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #22 H5 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
H8 #23 BR1 #1 2.969 0.699 1.341 -0.642 -1.374 3.900 0.055
H8 #23 C4 #11 3.399 -0.004 0.096 -0.100 -0.097 3.793 0.025
H8 #23 C5 #12 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H8 #23 C6 #13 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H9 #24 S2 #3 2.905 0.340 0.811 -0.471 18.291 3.643 0.054
H9 #24 O2 #5 2.550 0.473 0.891 -0.418 -12.454 3.368 0.034
H9 #24 N1 #7 3.752 -0.027 0.015 -0.042 -11.334 3.563 0.030
H9 #24 C2 #9 3.720 -0.027 0.018 -0.045 4.757 3.599 0.028
H9 #24 C5 #12 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #24 C6 #13 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #24 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H9 #24 H2 #18 2.987 -0.022 0.020 -0.042 0.000 2.970 0.022
H9 #24 H8 #23 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 981051405
New Structure Name/Conformational Index: BEVJER10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 C=C C4 #4 CSP
N5 #5 NSP C6 #6 CSP N7 #7 NSP C8 #8 C=C
C9 #9 CSP N10 #10 NSP C11 #11 CSP N12 #12 NSP
C1B #13 CE4R C2B #14 CE4R C3B #15 C=C C8B #16 C=C
C4B #17 CSP C6B #18 CSP C9B #19 CSP C11B #20 CSP
N5B #21 NSP N7B #22 NSP N10B #23 NSP N12B #24 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 2 C4 #4 4
N5 #5 42 C6 #6 4 N7 #7 42 C8 #8 2
C9 #9 4 N10 #10 42 C11 #11 4 N12 #12 42
C1B #13 30 C2B #14 30 C3B #15 2 C8B #16 2
C4B #17 4 C6B #18 4 C9B #19 4 C11B #20 4
N5B #21 42 N7B #22 42 N10B #23 42 N12B #24 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C1B #13 0.000 C2B #14 0.000 C3B #15 0.000 C8B #16 0.000
C4B #17 0.000 C6B #18 0.000 C9B #19 0.000 C11B #20 0.000
N5B #21 0.000 N7B #22 0.000 N10B #23 0.000 N12B #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.031 C2 #2 -0.031 C3 #3 0.161 C4 #4 0.492
N5 #5 -0.557 C6 #6 0.492 N7 #7 -0.557 C8 #8 0.161
C9 #9 0.492 N10 #10 -0.557 C11 #11 0.492 N12 #12 -0.557
C1B #13 -0.031 C2B #14 -0.031 C3B #15 0.161 C8B #16 0.161
C4B #17 0.492 C6B #18 0.492 C9B #19 0.492 C11B #20 0.492
N5B #21 -0.557 N7B #22 -0.557 N10B #23 -0.557 N12B #24 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.75346
Bond Stretching 3.63916
Angle Bending 20.30519
Out-of-Plane Bending 0.34488
Stretch-Bend -1.74648
Bond Torsion
Rotatable Bonds 1.98187
Ring Bonds 8.55155
Total Torsion 10.53342
Nonbonded
vdW Repulsion 42.92602
vdW Attraction -33.65215
Net vdW 9.27387
Electrostatic -23.59657
RMS gradient = 7.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 1 1.461 1.428 0.033 0.385 5.355
C1 #1 C3 #3 30 2 0 1.357 1.331 0.026 0.365 8.166
C1 #1 C1B #13 30 30 1 1.461 1.428 0.033 0.384 5.355
C2 #2 C8 #8 30 2 0 1.357 1.331 0.026 0.365 8.166
C2 #2 C2B #14 30 30 1 1.461 1.428 0.033 0.384 5.355
C3 #3 C4 #4 2 4 1 1.429 1.415 0.014 0.079 5.657
C3 #3 C6 #6 2 4 1 1.429 1.415 0.014 0.078 5.657
C4 #4 N5 #5 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6 #6 N7 #7 4 42 0 1.159 1.160 -0.001 0.001 16.582
C8 #8 C9 #9 2 4 1 1.429 1.415 0.014 0.079 5.657
C8 #8 C11 #11 2 4 1 1.429 1.415 0.014 0.078 5.657
C9 #9 N10 #10 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N12 #12 4 42 0 1.159 1.160 -0.001 0.001 16.582
C1B #13 C2B #14 30 30 1 1.461 1.428 0.033 0.385 5.355
C1B #13 C3B #15 30 2 0 1.357 1.331 0.026 0.365 8.166
C2B #14 C8B #16 30 2 0 1.357 1.331 0.026 0.365 8.166
C3B #15 C4B #17 2 4 1 1.429 1.415 0.014 0.079 5.657
C3B #15 C6B #18 2 4 1 1.429 1.415 0.014 0.078 5.657
C8B #16 C9B #19 2 4 1 1.429 1.415 0.014 0.079 5.657
C8B #16 C11B #20 2 4 1 1.429 1.415 0.014 0.078 5.657
C4B #17 N5B #21 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6B #18 N7B #22 4 42 0 1.159 1.160 -0.001 0.001 16.582
C9B #19 N10B #23 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11B #20 N12B #24 4 42 0 1.159 1.160 -0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 3.6392
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C1 #1 C1B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C3 C1 #1 C1B 2 30 30 1 136.653 132.225 4.428 0.313 0.751
C1 C2 #2 C8 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1 C2 #2 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C8 C2 #2 C2B 2 30 30 1 136.652 132.225 4.427 0.313 0.751
C1 C3 #3 C4 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1 C3 #3 C6 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C4 C3 #3 C6 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C3 C4 #4 N5 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3 C6 #6 N7 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C2 C8 #8 C9 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2 C8 #8 C11 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9 C8 #8 C11 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C8 C9 #9 N10 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8 C11 #11 N12 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
C1 C1B #13 C2B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C1 C1B #13 C3B 30 30 2 1 136.653 132.225 4.428 0.313 0.751
C2B C1B #13 C3B 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C2 C2B #14 C8B 30 30 2 1 136.652 132.225 4.427 0.313 0.751
C1B C2B #14 C8B 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1B C3B #15 C4B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1B C3B #15 C6B 30 2 4 1 122.732 126.938 -4.206 0.327 0.819
C4B C3B #15 C6B 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C2B C8B #16 C9B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9B C8B #16 C11B 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C3B C4B #17 N5B 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3B C6B #18 N7B 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C8B C9B #19 N10B 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8B C11B #20 N12B 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
TOTAL ANGLE STRAIN ENERGY = 20.3052
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3 C1 #1 C2 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C1 #1 C1B 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1B C1 #1 C2 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C3 C1 #1 C1B 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C1B C1 #1 C3 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C1 C2 #2 C8 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8 C2 #2 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1 C2 #2 C2B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2B C2 #2 C1 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C8 C2 #2 C2B 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C2B C2 #2 C8 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C1 C3 #3 C4 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1 C3 #3 C6 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C6 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C4 C3 #3 C6 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6 C3 #3 C4 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2 C8 #8 C9 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2 C8 #8 C11 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11 C8 #8 C2 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9 C8 #8 C11 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11 C8 #8 C9 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
C1 C1B #13 C2B 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C2B C1B #13 C1 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1 C1B #13 C3B 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C3B C1B #13 C1 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C2B C1B #13 C3B 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3B C1B #13 C2B 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C2B #14 C1B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C1B C2B #14 C2 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2 C2B #14 C8B 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C8B C2B #14 C2 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C1B C2B #14 C8B 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8B C2B #14 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1B C3B #15 C4B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4B C3B #15 C1B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1B C3B #15 C6B 30 2 4 1 122.732 -4.206 0.026 -0.081 0.300
C6B C3B #15 C1B 4 2 30 1 122.732 -4.206 0.014 -0.045 0.300
C4B C3B #15 C6B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6B C3B #15 C4B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2B C8B #16 C9B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9B C8B #16 C2B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2B C8B #16 C11B 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11B C8B #16 C2B 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9B C8B #16 C11B 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11B C8B #16 C9B 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7465
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C1B #13 30 30 2 30 -5.051 0.006 0.010
C2 C1 C1B C3 #3 30 30 30 2 3.471 0.003 0.010
C3 C1 C1B C2 #2 2 30 30 30 -5.051 0.006 0.010
C1 C2 C8 C2B #14 30 30 2 30 -5.051 0.006 0.010
C1 C2 C2B C8 #8 30 30 30 2 3.471 0.003 0.010
C8 C2 C2B C1 #1 2 30 30 30 -5.051 0.006 0.010
C1 C3 C4 C6 #6 30 2 4 4 -7.616 0.025 0.020
C1 C3 C6 C4 #4 30 2 4 4 7.616 0.025 0.020
C4 C3 C6 C1 #1 4 2 4 30 -7.009 0.022 0.020
C2 C8 C9 C11 #11 30 2 4 4 -7.615 0.025 0.020
C2 C8 C11 C9 #9 30 2 4 4 7.615 0.025 0.020
C9 C8 C11 C2 #2 4 2 4 30 -7.008 0.022 0.020
C1 C1B C2B C3B #15 30 30 30 2 -3.471 0.003 0.010
C1 C1B C3B C2B #14 30 30 2 30 5.051 0.006 0.010
C2B C1B C3B C1 #1 30 30 2 30 -5.051 0.006 0.010
C2 C2B C1B C8B #16 30 30 30 2 -3.471 0.003 0.010
C2 C2B C8B C1B #13 30 30 2 30 5.051 0.006 0.010
C1B C2B C8B C2 #2 30 30 2 30 -5.051 0.006 0.010
C1B C3B C4B C6B #18 30 2 4 4 -7.616 0.025 0.020
C1B C3B C6B C4B #17 30 2 4 4 7.616 0.025 0.020
C4B C3B C6B C1B #13 4 2 4 30 -7.008 0.022 0.020
C2B C8B C9B C11B #20 30 2 4 4 -7.615 0.025 0.020
C2B C8B C11B C9B #19 30 2 4 4 7.615 0.025 0.020
C9B C8B C11B C2B #14 4 2 4 30 -7.008 0.022 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3449
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C8 #8 C9 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.783 0.245 0.000 12.000 0.000
C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000
C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.784 0.245 0.000 12.000 0.000
C2 C2B #14 C8B #16 C11B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C3 C1 #1 C2 #2 C8 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.082 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.783 0.245 0.000 12.000 0.000
C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C8B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C9 C8 #8 C2 #2 C2B 4 2 30 30 0 -171.784 0.245 0.000 12.000 0.000
C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1B C2B #14 C8B #16 C11B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2B C1B #13 C3B #15 C4B 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 10.5334
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-12.341 9.274 42.926 -33.652 -23.597 1.982
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
N5 #5 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5 #5 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C6 #6 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C6 #6 N5 #5 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N7 #7 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7 #7 C4 #4 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
C8 #8 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8 #8 C4 #4 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8 #8 N5 #5 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C9 #9 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9 #9 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9 #9 C4 #4 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C9 #9 N5 #5 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10 #10 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10 #10 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10 #10 C4 #4 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 N5 #5 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
C11 #11 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C11 #11 N10 #10 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N12 #12 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12 #12 C9 #9 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12 #12 N10 #10 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
C1B #13 C4 #4 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C1B #13 C6 #6 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C1B #13 N7 #7 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C1B #13 C8 #8 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C1B #13 C9 #9 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C1B #13 C11 #11 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C3 #3 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C2B #14 C4 #4 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C6 #6 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C9 #9 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C2B #14 C11 #11 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C2B #14 N12 #12 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C3B #15 C2 #2 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C3B #15 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C3B #15 C6 #6 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C3B #15 N7 #7 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C3B #15 C8 #8 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C1 #1 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C8B #16 C3 #3 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C8 #8 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8B #16 C11 #11 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8B #16 N12 #12 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C8B #16 C3B #15 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C4B #17 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C4B #17 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C4B #17 C2B #14 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
C4B #17 C8B #16 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C6B #18 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C6B #18 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C6 #6 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C6B #18 N7 #7 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
C6B #18 C2B #14 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C9B #19 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1B #13 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9B #19 C3B #15 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9B #19 C4B #17 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C11B #20 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C11B #20 C2 #2 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C11B #20 C8 #8 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C11B #20 C11 #11 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C11B #20 N12 #12 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
C11B #20 C1B #13 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
N5B #21 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5B #21 C2B #14 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N5B #21 C8B #16 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N5B #21 C6B #18 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N5B #21 C9B #19 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N7B #22 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N7B #22 C6 #6 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 N7 #7 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N7B #22 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7B #22 C4B #17 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
N10B #23 C1B #13 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10B #23 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10B #23 C3B #15 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10B #23 C4B #17 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10B #23 C11B #20 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N10B #23 N5B #21 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N12B #24 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N12B #24 C8 #8 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N12B #24 C11 #11 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
N12B #24 N12 #12 3.416 0.024 0.361 -0.337 29.739 3.890 0.072
N12B #24 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12B #24 C9B #19 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12B #24 N10B #23 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 981051406
New Structure Name/Conformational Index: BEWCUB
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR4R C6 #6 CE4R C7 #7 C=ON C8 #8 C=C
S9 #9 S=O C10 #10 C=C C11 #11 C=C N12 #12 NC=O
C13 #13 C=ON O14 #14 O=CN C15 #15 CR O16 #16 O=S
C17 #17 CR C18 #18 CR O19 #19 OC=O C20 #20 COO
O21 #21 O=CO C22 #22 CR O23 #23 O=CN C24 #24 COO
O25 #25 O=CO O26 #26 OC=O C27 #27 CR C28 #28 CB
C29 #29 CB C30 #30 CB C31 #31 CB C32 #32 CB
C33 #33 CB N34 #34 NO2 O35 #35 O2N O36 #36 O2N
H1 #37 HC H2 #38 HC H3 #39 HC H4 #40 HC
H5 #41 HC H6 #42 HNCO H7 #43 HC H8 #44 HC
H9 #45 HC H10 #46 HC H11 #47 HC H12 #48 HC
H13 #49 HC H14 #50 HC H15 #51 HC H16 #52 HC
H17 #53 HC H18 #54 HC H19 #55 HC H20 #56 HC
H21 #57 HC H22 #58 HC H23 #59 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 20 C6 #6 30 C7 #7 3 C8 #8 2
S9 #9 17 C10 #10 2 C11 #11 2 N12 #12 10
C13 #13 3 O14 #14 7 C15 #15 1 O16 #16 7
C17 #17 1 C18 #18 1 O19 #19 6 C20 #20 3
O21 #21 7 C22 #22 1 O23 #23 7 C24 #24 3
O25 #25 7 O26 #26 6 C27 #27 1 C28 #28 37
C29 #29 37 C30 #30 37 C31 #31 37 C32 #32 37
C33 #33 37 N34 #34 45 O35 #35 32 O36 #36 32
H1 #37 5 H2 #38 5 H3 #39 5 H4 #40 5
H5 #41 5 H6 #42 28 H7 #43 5 H8 #44 5
H9 #45 5 H10 #46 5 H11 #47 5 H12 #48 5
H13 #49 5 H14 #50 5 H15 #51 5 H16 #52 5
H17 #53 5 H18 #54 5 H19 #55 5 H20 #56 5
H21 #57 5 H22 #58 5 H23 #59 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
S9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 C18 #18 0.000 O19 #19 0.000 C20 #20 0.000
O21 #21 0.000 C22 #22 0.000 O23 #23 0.000 C24 #24 0.000
O25 #25 0.000 O26 #26 0.000 C27 #27 0.000 C28 #28 0.000
C29 #29 0.000 C30 #30 0.000 C31 #31 0.000 C32 #32 0.000
C33 #33 0.000 N34 #34 0.000 O35 #35 0.000 O36 #36 0.000
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.000
H5 #41 0.000 H6 #42 0.000 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.000
H21 #57 0.000 H22 #58 0.000 H23 #59 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.394 C2 #2 0.123 C3 #3 -0.082 C4 #4 0.138
C5 #5 0.363 C6 #6 -0.240 C7 #7 0.701 C8 #8 -0.245
S9 #9 0.388 C10 #10 -0.094 C11 #11 -0.041 N12 #12 -0.539
C13 #13 0.569 O14 #14 -0.570 C15 #15 0.061 O16 #16 -0.500
C17 #17 0.138 C18 #18 0.418 O19 #19 -0.430 C20 #20 0.659
O21 #21 -0.570 C22 #22 0.061 O23 #23 -0.570 C24 #24 0.706
O25 #25 -0.570 O26 #26 -0.430 C27 #27 0.423 C28 #28 -0.143
C29 #29 -0.150 C30 #30 -0.150 C31 #31 0.133 C32 #32 -0.150
C33 #33 -0.150 N34 #34 0.907 O35 #35 -0.520 O36 #36 -0.520
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.150
H5 #41 0.150 H6 #42 0.370 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.150
H21 #57 0.150 H22 #58 0.150 H23 #59 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.60975
Bond Stretching 4.74852
Angle Bending 20.68368
Out-of-Plane Bending -4.39092
Stretch-Bend 0.13645
Bond Torsion
Rotatable Bonds 3.00763
Ring Bonds 21.64355
Total Torsion 24.65118
Nonbonded
vdW Repulsion 117.61467
vdW Attraction -69.43111
Net vdW 48.18356
Electrostatic -41.40271
RMS gradient = 3.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.280 6.329
N1 #1 C5 #5 10 20 0 1.483 1.456 0.027 0.205 4.240
N1 #1 C7 #7 10 3 0 1.370 1.369 0.001 0.001 5.829
C2 #2 C3 #3 2 2 0 1.342 1.333 0.009 0.054 9.505
C2 #2 C24 #24 2 3 1 1.491 1.468 0.023 0.172 4.565
C3 #3 C4 #4 2 1 0 1.500 1.482 0.018 0.103 4.539
C3 #3 S9 #9 2 17 0 1.766 1.773 -0.007 0.011 3.247
C4 #4 C5 #5 1 20 0 1.529 1.504 0.025 0.195 4.650
C4 #4 H1 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 C6 #6 20 30 0 1.514 1.507 0.007 0.015 3.977
C5 #5 H3 #39 20 5 0 1.098 1.093 0.005 0.008 4.852
C6 #6 C7 #7 30 3 1 1.465 1.471 -0.006 0.011 4.481
C6 #6 C8 #8 30 2 0 1.346 1.331 0.015 0.132 8.166
C7 #7 O23 #23 3 7 0 1.212 1.222 -0.010 0.091 12.950
C8 #8 C17 #17 2 1 0 1.509 1.482 0.027 0.231 4.539
C8 #8 C18 #18 2 1 0 1.517 1.482 0.035 0.383 4.539
S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.091 3.247
S9 #9 O16 #16 17 7 0 1.500 1.500 0.000 0.000 8.770
C10 #10 C11 #11 2 2 0 1.339 1.333 0.006 0.027 9.505
C10 #10 H4 #40 2 5 0 1.084 1.083 0.001 0.000 5.170
C11 #11 N12 #12 2 10 0 1.374 1.362 0.012 0.069 6.329
C11 #11 H5 #41 2 5 0 1.090 1.083 0.007 0.019 5.170
N12 #12 C13 #13 10 3 0 1.384 1.369 0.015 0.090 5.829
N12 #12 H6 #42 10 28 0 1.013 1.015 -0.002 0.001 6.663
C13 #13 O14 #14 3 7 0 1.228 1.222 0.006 0.030 12.950
C13 #13 C15 #15 3 1 0 1.506 1.492 0.014 0.058 4.190
C15 #15 H7 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #15 H8 #44 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #15 H9 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H10 #46 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H11 #47 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H12 #48 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 O19 #19 1 6 0 1.431 1.418 0.013 0.063 5.047
C18 #18 H13 #49 1 5 0 1.097 1.093 0.004 0.005 4.766
C18 #18 H14 #50 1 5 0 1.097 1.093 0.004 0.005 4.766
O19 #19 C20 #20 6 3 0 1.361 1.355 0.006 0.016 5.801
C20 #20 O21 #21 3 7 0 1.222 1.222 0.000 0.000 12.950
C20 #20 C22 #22 3 1 0 1.498 1.492 0.006 0.011 4.190
C22 #22 H15 #51 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #22 H16 #52 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #22 H17 #53 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #24 O25 #25 3 7 0 1.222 1.222 0.000 0.000 12.950
C24 #24 O26 #26 3 6 0 1.355 1.355 0.000 0.000 5.801
O26 #26 C27 #27 6 1 0 1.432 1.418 0.014 0.071 5.047
C27 #27 C28 #28 1 37 0 1.510 1.486 0.024 0.194 4.957
C27 #27 H18 #54 1 5 0 1.096 1.093 0.003 0.003 4.766
C27 #27 H19 #55 1 5 0 1.097 1.093 0.004 0.005 4.766
C28 #28 C29 #29 37 37 0 1.403 1.374 0.029 0.313 5.573
C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.333 5.573
C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.209 5.573
C29 #29 H22 #58 37 5 0 1.089 1.084 0.005 0.009 5.306
C30 #30 C31 #31 37 37 0 1.401 1.374 0.027 0.271 5.573
C30 #30 H23 #59 37 5 0 1.088 1.084 0.004 0.006 5.306
C31 #31 C32 #32 37 37 0 1.399 1.374 0.025 0.246 5.573
C31 #31 N34 #34 37 45 0 1.468 1.431 0.037 0.425 4.705
C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.199 5.573
C32 #32 H20 #56 37 5 0 1.088 1.084 0.004 0.006 5.306
C33 #33 H21 #57 37 5 0 1.090 1.084 0.006 0.014 5.306
N34 #34 O35 #35 45 32 0 1.240 1.233 0.007 0.031 9.420
N34 #34 O36 #36 45 32 0 1.239 1.233 0.006 0.028 9.420
TOTAL BOND STRAIN ENERGY = 4.7485
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 111.544 -3.346 0.284 1.132
C2 N1 #1 C7 2 10 3 0 119.716 120.703 -0.987 0.022 1.000
C5 N1 #1 C7 20 10 3 4 93.193 93.349 -0.156 0.001 1.371
N1 C2 #2 C3 10 2 2 0 111.893 120.828 -8.935 1.865 1.003
N1 C2 #2 C24 10 2 3 1 121.131 115.698 5.433 0.647 1.039
C3 C2 #2 C24 2 2 3 1 126.970 111.297 15.673 2.614 0.545
C2 C3 #3 C4 2 2 1 0 111.148 122.141 -10.993 1.917 0.672
C2 C3 #3 S9 2 2 17 0 125.527 117.167 8.360 1.410 0.977
C4 C3 #3 S9 1 2 17 0 123.268 121.868 1.400 0.038 0.883
C3 C4 #4 C5 2 1 20 0 102.236 107.448 -5.212 0.650 1.053
C3 C4 #4 H1 2 1 5 0 111.346 110.292 1.054 0.015 0.632
C3 C4 #4 H2 2 1 5 0 111.007 110.292 0.715 0.007 0.632
C5 C4 #4 H1 20 1 5 0 112.392 111.000 1.392 0.030 0.706
C5 C4 #4 H2 20 1 5 0 110.630 111.000 -0.370 0.002 0.706
H1 C4 #4 H2 5 1 5 0 109.117 108.836 0.281 0.001 0.516
N1 C5 #5 C4 10 20 1 0 105.897 110.057 -4.160 0.429 1.100
N1 C5 #5 C6 10 20 30 4 85.994 86.657 -0.663 0.015 1.507
N1 C5 #5 H3 10 20 5 0 111.020 112.010 -0.990 0.014 0.663
C4 C5 #5 C6 1 20 30 0 120.309 115.220 5.089 0.497 0.908
C4 C5 #5 H3 1 20 5 0 113.281 114.057 -0.776 0.006 0.417
C6 C5 #5 H3 30 20 5 0 115.906 116.038 -0.132 0.000 0.688
C5 C6 #6 C7 20 30 3 7 88.225 89.957 -1.732 0.085 1.280
C5 C6 #6 C8 20 30 2 0 136.747 132.187 4.560 0.321 0.727
C7 C6 #6 C8 3 30 2 1 135.022 128.756 6.266 0.640 0.778
N1 C7 #7 C6 10 3 30 7 92.191 90.508 1.683 0.088 1.438
N1 C7 #7 O23 10 3 7 0 132.976 127.152 5.824 0.647 0.907
C6 C7 #7 O23 30 3 7 1 134.602 129.010 5.592 0.640 0.972
C6 C8 #8 C17 30 2 1 0 122.542 124.605 -2.063 0.078 0.826
C6 C8 #8 C18 30 2 1 0 124.636 124.605 0.031 0.000 0.826
C17 C8 #8 C18 1 2 1 0 112.821 118.043 -5.222 0.466 0.752
C3 S9 #9 C10 2 17 2 0 99.706 97.901 1.805 0.093 1.313
C3 S9 #9 O16 2 17 7 0 104.651 105.412 -0.761 0.019 1.478
C10 S9 #9 O16 2 17 7 0 105.863 105.412 0.451 0.007 1.478
S9 C10 #10 C11 17 2 2 0 119.629 117.167 2.462 0.128 0.977
S9 C10 #10 H4 17 2 5 0 119.203 124.000 -4.797 0.257 0.492
C11 C10 #10 H4 2 2 5 0 121.165 121.004 0.161 0.000 0.535
C10 C11 #11 N12 2 2 10 0 122.493 120.828 1.665 0.060 1.003
C10 C11 #11 H5 2 2 5 0 121.686 121.004 0.682 0.005 0.535
N12 C11 #11 H5 10 2 5 0 115.822 114.859 0.963 0.013 0.667
C11 N12 #12 C13 2 10 3 0 122.915 120.703 2.212 0.106 1.000
C11 N12 #12 H6 2 10 28 0 118.622 118.553 0.069 0.000 0.638
C13 N12 #12 H6 3 10 28 0 118.463 120.277 -1.814 0.042 0.575
N12 C13 #13 O14 10 3 7 0 124.573 127.152 -2.579 0.135 0.907
N12 C13 #13 C15 10 3 1 0 113.602 112.735 0.867 0.016 0.984
O14 C13 #13 C15 7 3 1 0 121.797 124.410 -2.613 0.143 0.938
C13 C15 #15 H7 3 1 5 0 111.504 108.385 3.119 0.136 0.650
C13 C15 #15 H8 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C13 C15 #15 H9 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H7 C15 #15 H8 5 1 5 0 109.260 108.836 0.424 0.002 0.516
H7 C15 #15 H9 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H8 C15 #15 H9 5 1 5 0 109.696 108.836 0.860 0.008 0.516
C8 C17 #17 H10 2 1 5 0 110.150 110.292 -0.142 0.000 0.632
C8 C17 #17 H11 2 1 5 0 112.813 110.292 2.521 0.087 0.632
C8 C17 #17 H12 2 1 5 0 110.171 110.292 -0.121 0.000 0.632
H10 C17 #17 H11 5 1 5 0 107.484 108.836 -1.352 0.021 0.516
H10 C17 #17 H12 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
H11 C17 #17 H12 5 1 5 0 107.629 108.836 -1.207 0.017 0.516
C8 C18 #18 O19 2 1 6 0 110.979 108.699 2.280 0.120 1.074
C8 C18 #18 H13 2 1 5 0 108.972 110.292 -1.320 0.024 0.632
C8 C18 #18 H14 2 1 5 0 108.932 110.292 -1.360 0.026 0.632
O19 C18 #18 H13 6 1 5 0 109.269 108.577 0.692 0.008 0.781
O19 C18 #18 H14 6 1 5 0 109.028 108.577 0.451 0.003 0.781
H13 C18 #18 H14 5 1 5 0 109.646 108.836 0.810 0.007 0.516
C18 O19 #19 C20 1 6 3 0 113.599 108.055 5.544 0.598 0.923
O19 C20 #20 O21 6 3 7 0 125.362 124.425 0.937 0.022 1.155
O19 C20 #20 C22 6 3 1 0 109.971 109.716 0.255 0.001 1.043
O21 C20 #20 C22 7 3 1 0 124.666 124.410 0.256 0.001 0.938
C20 C22 #22 H15 3 1 5 0 109.812 108.385 1.427 0.029 0.650
C20 C22 #22 H16 3 1 5 0 109.364 108.385 0.979 0.014 0.650
C20 C22 #22 H17 3 1 5 0 109.787 108.385 1.402 0.028 0.650
H15 C22 #22 H16 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
H15 C22 #22 H17 5 1 5 0 110.603 108.836 1.767 0.035 0.516
H16 C22 #22 H17 5 1 5 0 108.658 108.836 -0.178 0.000 0.516
C2 C24 #24 O25 2 3 7 1 124.376 122.623 1.753 0.062 0.936
C2 C24 #24 O26 2 3 6 1 110.068 106.510 3.558 0.252 0.932
O25 C24 #24 O26 7 3 6 0 125.533 124.425 1.108 0.031 1.155
C24 O26 #26 C27 3 6 1 0 115.634 108.055 7.579 1.101 0.923
O26 C27 #27 C28 6 1 37 0 110.862 107.978 2.884 0.157 0.878
O26 C27 #27 H18 6 1 5 0 107.472 108.577 -1.105 0.021 0.781
O26 C27 #27 H19 6 1 5 0 110.935 108.577 2.358 0.094 0.781
C28 C27 #27 H18 37 1 5 0 108.762 109.491 -0.729 0.007 0.627
C28 C27 #27 H19 37 1 5 0 112.243 109.491 2.752 0.102 0.627
H18 C27 #27 H19 5 1 5 0 106.326 108.836 -2.510 0.073 0.516
C27 C28 #28 C29 1 37 37 0 120.522 120.419 0.103 0.000 0.803
C27 C28 #28 C33 1 37 37 0 120.281 120.419 -0.138 0.000 0.803
C29 C28 #28 C33 37 37 37 0 119.197 119.977 -0.780 0.009 0.669
C28 C29 #29 C30 37 37 37 0 120.546 119.977 0.569 0.005 0.669
C28 C29 #29 H22 37 37 5 0 120.340 120.571 -0.231 0.001 0.563
C30 C29 #29 H22 37 37 5 0 119.110 120.571 -1.461 0.027 0.563
C29 C30 #30 C31 37 37 37 0 119.565 119.977 -0.412 0.002 0.669
C29 C30 #30 H23 37 37 5 0 119.124 120.571 -1.447 0.026 0.563
C31 C30 #30 H23 37 37 5 0 121.310 120.571 0.739 0.007 0.563
C30 C31 #31 C32 37 37 37 0 120.544 119.977 0.567 0.005 0.669
C30 C31 #31 N34 37 37 45 0 119.710 112.337 7.373 1.259 1.114
C32 C31 #31 N34 37 37 45 0 119.745 112.337 7.408 1.271 1.114
C31 C32 #32 C33 37 37 37 0 119.437 119.977 -0.540 0.004 0.669
C31 C32 #32 H20 37 37 5 0 121.544 120.571 0.973 0.012 0.563
C33 C32 #32 H20 37 37 5 0 119.018 120.571 -1.553 0.030 0.563
C28 C33 #33 C32 37 37 37 0 120.710 119.977 0.733 0.008 0.669
C28 C33 #33 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563
C32 C33 #33 H21 37 37 5 0 119.161 120.571 -1.410 0.025 0.563
C31 N34 #34 O35 37 45 32 0 117.717 117.857 -0.140 0.001 1.298
C31 N34 #34 O36 37 45 32 0 117.839 117.857 -0.018 0.000 1.298
O35 N34 #34 O36 32 45 32 0 124.443 128.036 -3.593 0.426 1.467
TOTAL ANGLE STRAIN ENERGY = 20.6837
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 -3.346 0.025 -0.064 0.300
C5 N1 #1 C2 20 10 2 0 108.198 -3.346 0.027 -0.067 0.300
C2 N1 #1 C7 2 10 3 0 119.716 -0.987 0.025 -0.019 0.300
C7 N1 #1 C2 3 10 2 0 119.716 -0.987 0.001 -0.001 0.300
C5 N1 #1 C7 20 10 3 4 93.193 -0.156 0.027 -0.003 0.300
C7 N1 #1 C5 3 10 20 4 93.193 -0.156 0.001 0.000 0.300
N1 C2 #2 C3 10 2 2 0 111.893 -8.935 0.025 -0.171 0.300
C3 C2 #2 N1 2 2 10 0 111.893 -8.935 0.009 -0.061 0.300
N1 C2 #2 C24 10 2 3 1 121.131 5.433 0.025 0.104 0.300
C24 C2 #2 N1 3 2 10 1 121.131 5.433 0.023 0.096 0.300
C3 C2 #2 C24 2 2 3 2 126.970 15.673 0.009 0.055 0.155
C24 C2 #2 C3 3 2 2 2 126.970 15.673 0.023 0.103 0.112
C2 C3 #3 C4 2 2 1 0 111.148 -10.993 0.009 -0.051 0.207
C4 C3 #3 C2 1 2 2 0 111.148 -10.993 0.018 -0.101 0.203
C2 C3 #3 S9 2 2 17 0 125.527 8.360 0.009 0.057 0.300
S9 C3 #3 C2 17 2 2 0 125.527 8.360 -0.007 -0.071 0.500
C4 C3 #3 S9 1 2 17 0 123.268 1.400 0.018 0.019 0.300
S9 C3 #3 C4 17 2 1 0 123.268 1.400 -0.007 -0.012 0.500
C3 C4 #4 C5 2 1 20 0 102.236 -5.212 0.018 -0.071 0.300
C5 C4 #4 C3 20 1 2 0 102.236 -5.212 0.025 -0.097 0.300
C3 C4 #4 H1 2 1 5 0 111.346 1.054 0.018 0.011 0.234
H1 C4 #4 C3 5 1 2 0 111.346 1.054 0.002 0.001 0.088
C3 C4 #4 H2 2 1 5 0 111.007 0.715 0.018 0.008 0.234
H2 C4 #4 C3 5 1 2 0 111.007 0.715 0.002 0.000 0.088
C5 C4 #4 H1 20 1 5 0 112.392 1.392 0.025 0.028 0.327
H1 C4 #4 C5 5 1 20 0 112.392 1.392 0.002 0.001 0.069
C5 C4 #4 H2 20 1 5 0 110.630 -0.370 0.025 -0.008 0.327
H2 C4 #4 C5 5 1 20 0 110.630 -0.370 0.002 0.000 0.069
H1 C4 #4 H2 5 1 5 0 109.117 0.281 0.002 0.000 0.115
H2 C4 #4 H1 5 1 5 0 109.117 0.281 0.002 0.000 0.115
N1 C5 #5 C4 10 20 1 0 105.897 -4.160 0.027 -0.083 0.300
C4 C5 #5 N1 1 20 10 0 105.897 -4.160 0.025 -0.078 0.300
N1 C5 #5 C6 10 20 30 4 85.994 -0.663 0.027 -0.013 0.300
C6 C5 #5 N1 30 20 10 4 85.994 -0.663 0.007 -0.004 0.300
N1 C5 #5 H3 10 20 5 0 111.020 -0.990 0.027 -0.020 0.300
H3 C5 #5 N1 5 20 10 0 111.020 -0.990 0.005 -0.001 0.100
C4 C5 #5 C6 1 20 30 0 120.309 5.089 0.025 0.095 0.300
C6 C5 #5 C4 30 20 1 0 120.309 5.089 0.007 0.028 0.300
C4 C5 #5 H3 1 20 5 0 113.281 -0.776 0.025 -0.014 0.290
H3 C5 #5 C4 5 20 1 0 113.281 -0.776 0.005 -0.001 0.098
C6 C5 #5 H3 30 20 5 0 115.906 -0.132 0.007 0.000 0.123
H3 C5 #5 C6 5 20 30 0 115.906 -0.132 0.005 0.000 0.108
C5 C6 #6 C7 20 30 3 9 88.225 -1.732 0.007 -0.010 0.300
C7 C6 #6 C5 3 30 20 9 88.225 -1.732 -0.006 0.008 0.300
C5 C6 #6 C8 20 30 2 0 136.747 4.560 0.007 0.025 0.300
C8 C6 #6 C5 2 30 20 0 136.747 4.560 0.015 0.052 0.300
C7 C6 #6 C8 3 30 2 2 135.022 6.266 -0.006 -0.028 0.300
C8 C6 #6 C7 2 30 3 2 135.022 6.266 0.015 0.072 0.300
N1 C7 #7 C6 10 3 30 10 92.191 1.683 0.001 0.002 0.300
C6 C7 #7 N1 30 3 10 10 92.191 1.683 -0.006 -0.008 0.300
N1 C7 #7 O23 10 3 7 0 132.976 5.824 0.001 0.007 0.353
O23 C7 #7 N1 7 3 10 0 132.976 5.824 -0.010 -0.110 0.771
C6 C7 #7 O23 30 3 7 2 134.602 5.592 -0.006 -0.025 0.300
O23 C7 #7 C6 7 3 30 2 134.602 5.592 -0.010 -0.041 0.300
C6 C8 #8 C17 30 2 1 0 122.542 -2.063 0.015 -0.024 0.300
C17 C8 #8 C6 1 2 30 0 122.542 -2.063 0.027 -0.043 0.300
C6 C8 #8 C18 30 2 1 0 124.636 0.031 0.015 0.000 0.300
C18 C8 #8 C6 1 2 30 0 124.636 0.031 0.035 0.001 0.300
C17 C8 #8 C18 1 2 1 0 112.821 -5.222 0.027 -0.090 0.250
C18 C8 #8 C17 1 2 1 0 112.821 -5.222 0.035 -0.116 0.250
C3 S9 #9 C10 2 17 2 0 99.706 1.805 -0.007 -0.009 0.300
C10 S9 #9 C3 2 17 2 0 99.706 1.805 0.020 0.027 0.300
C3 S9 #9 O16 2 17 7 0 104.651 -0.761 -0.007 0.004 0.300
O16 S9 #9 C3 7 17 2 0 104.651 -0.761 0.000 0.000 0.300
C10 S9 #9 O16 2 17 7 0 105.863 0.451 0.020 0.007 0.300
O16 S9 #9 C10 7 17 2 0 105.863 0.451 0.000 0.000 0.300
S9 C10 #10 C11 17 2 2 0 119.629 2.462 0.020 0.062 0.500
C11 C10 #10 S9 2 2 17 0 119.629 2.462 0.006 0.012 0.300
S9 C10 #10 H4 17 2 5 0 119.203 -4.797 0.020 -0.085 0.350
H4 C10 #10 S9 5 2 17 0 119.203 -4.797 0.001 -0.001 0.050
C11 C10 #10 H4 2 2 5 0 121.165 0.161 0.006 0.001 0.207
H4 C10 #10 C11 5 2 2 0 121.165 0.161 0.001 0.000 0.157
C10 C11 #11 N12 2 2 10 0 122.493 1.665 0.006 0.008 0.300
N12 C11 #11 C10 10 2 2 0 122.493 1.665 0.012 0.016 0.300
C10 C11 #11 H5 2 2 5 0 121.686 0.682 0.006 0.002 0.207
H5 C11 #11 C10 5 2 2 0 121.686 0.682 0.007 0.002 0.157
N12 C11 #11 H5 10 2 5 0 115.822 0.963 0.012 0.009 0.300
H5 C11 #11 N12 5 2 10 0 115.822 0.963 0.007 0.002 0.100
C11 N12 #12 C13 2 10 3 0 122.915 2.212 0.012 0.021 0.300
C13 N12 #12 C11 3 10 2 0 122.915 2.212 0.015 0.025 0.300
C11 N12 #12 H6 2 10 28 0 118.622 0.069 0.012 0.001 0.300
H6 N12 #12 C11 28 10 2 0 118.622 0.069 -0.002 0.000 0.100
C13 N12 #12 H6 3 10 28 0 118.463 -1.814 0.015 -0.009 0.137
H6 N12 #12 C13 28 10 3 0 118.463 -1.814 -0.002 0.001 0.066
N12 C13 #13 O14 10 3 7 0 124.573 -2.579 0.015 -0.034 0.353
O14 C13 #13 N12 7 3 10 0 124.573 -2.579 0.006 -0.029 0.771
N12 C13 #13 C15 10 3 1 0 113.602 0.867 0.015 0.024 0.732
C15 C13 #13 N12 1 3 10 0 113.602 0.867 0.014 0.007 0.223
O14 C13 #13 C15 7 3 1 0 121.797 -2.613 0.006 -0.032 0.856
C15 C13 #13 O14 1 3 7 0 121.797 -2.613 0.014 -0.014 0.154
C13 C15 #15 H7 3 1 5 0 111.504 3.119 0.014 0.017 0.157
H7 C15 #15 C13 5 1 3 0 111.504 3.119 0.001 0.000 0.115
C13 C15 #15 H8 3 1 5 0 109.154 0.769 0.014 0.004 0.157
H8 C15 #15 C13 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C13 C15 #15 H9 3 1 5 0 109.140 0.755 0.014 0.004 0.157
H9 C15 #15 C13 5 1 3 0 109.140 0.755 0.001 0.000 0.115
H7 C15 #15 H8 5 1 5 0 109.260 0.424 0.001 0.000 0.115
H8 C15 #15 H7 5 1 5 0 109.260 0.424 0.000 0.000 0.115
H7 C15 #15 H9 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H9 C15 #15 H7 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H8 C15 #15 H9 5 1 5 0 109.696 0.860 0.000 0.000 0.115
H9 C15 #15 H8 5 1 5 0 109.696 0.860 0.001 0.000 0.115
C8 C17 #17 H10 2 1 5 0 110.150 -0.142 0.027 -0.002 0.234
H10 C17 #17 C8 5 1 2 0 110.150 -0.142 0.002 0.000 0.088
C8 C17 #17 H11 2 1 5 0 112.813 2.521 0.027 0.041 0.234
H11 C17 #17 C8 5 1 2 0 112.813 2.521 0.000 0.000 0.088
C8 C17 #17 H12 2 1 5 0 110.171 -0.121 0.027 -0.002 0.234
H12 C17 #17 C8 5 1 2 0 110.171 -0.121 0.002 0.000 0.088
H10 C17 #17 H11 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115
H11 C17 #17 H10 5 1 5 0 107.484 -1.352 0.000 0.000 0.115
H10 C17 #17 H12 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H12 C17 #17 H10 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H11 C17 #17 H12 5 1 5 0 107.629 -1.207 0.000 0.000 0.115
H12 C17 #17 H11 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115
C8 C18 #18 O19 2 1 6 0 110.979 2.280 0.035 0.037 0.183
O19 C18 #18 C8 6 1 2 0 110.979 2.280 0.013 0.030 0.387
C8 C18 #18 H13 2 1 5 0 108.972 -1.320 0.035 -0.028 0.234
H13 C18 #18 C8 5 1 2 0 108.972 -1.320 0.004 -0.001 0.088
C8 C18 #18 H14 2 1 5 0 108.932 -1.360 0.035 -0.028 0.234
H14 C18 #18 C8 5 1 2 0 108.932 -1.360 0.004 -0.001 0.088
O19 C18 #18 H13 6 1 5 0 109.269 0.692 0.013 0.010 0.436
H13 C18 #18 O19 5 1 6 0 109.269 0.692 0.004 0.000 0.013
O19 C18 #18 H14 6 1 5 0 109.028 0.451 0.013 0.007 0.436
H14 C18 #18 O19 5 1 6 0 109.028 0.451 0.004 0.000 0.013
H13 C18 #18 H14 5 1 5 0 109.646 0.810 0.004 0.001 0.115
H14 C18 #18 H13 5 1 5 0 109.646 0.810 0.004 0.001 0.115
C18 O19 #19 C20 1 6 3 0 113.599 5.544 0.013 -0.028 -0.153
C20 O19 #19 C18 3 6 1 0 113.599 5.544 0.006 0.022 0.252
O19 C20 #20 O21 6 3 7 0 125.362 0.937 0.006 0.007 0.494
O21 C20 #20 O19 7 3 6 0 125.362 0.937 0.000 0.000 0.578
O19 C20 #20 C22 6 3 1 0 109.971 0.255 0.006 0.003 0.732
C22 C20 #20 O19 1 3 6 0 109.971 0.255 0.006 0.001 0.338
O21 C20 #20 C22 7 3 1 0 124.666 0.256 0.000 0.000 0.856
C22 C20 #20 O21 1 3 7 0 124.666 0.256 0.006 0.001 0.154
C20 C22 #22 H15 3 1 5 0 109.812 1.427 0.006 0.003 0.157
H15 C22 #22 C20 5 1 3 0 109.812 1.427 0.000 0.000 0.115
C20 C22 #22 H16 3 1 5 0 109.364 0.979 0.006 0.002 0.157
H16 C22 #22 C20 5 1 3 0 109.364 0.979 0.001 0.000 0.115
C20 C22 #22 H17 3 1 5 0 109.787 1.402 0.006 0.003 0.157
H17 C22 #22 C20 5 1 3 0 109.787 1.402 0.000 0.000 0.115
H15 C22 #22 H16 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
H16 C22 #22 H15 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H15 C22 #22 H17 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H17 C22 #22 H15 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H16 C22 #22 H17 5 1 5 0 108.658 -0.178 0.001 0.000 0.115
H17 C22 #22 H16 5 1 5 0 108.658 -0.178 0.000 0.000 0.115
C2 C24 #24 O25 2 3 7 1 124.376 1.753 0.023 0.022 0.214
O25 C24 #24 C2 7 3 2 1 124.376 1.753 0.000 0.001 0.794
C2 C24 #24 O26 2 3 6 1 110.068 3.558 0.023 0.090 0.429
O26 C24 #24 C2 6 3 2 1 110.068 3.558 0.000 0.002 0.473
O25 C24 #24 O26 7 3 6 0 125.533 1.108 0.000 0.000 0.578
O26 C24 #24 O25 6 3 7 0 125.533 1.108 0.000 0.001 0.494
C24 O26 #26 C27 3 6 1 0 115.634 7.579 0.000 0.002 0.252
C27 O26 #26 C24 1 6 3 0 115.634 7.579 0.014 -0.041 -0.153
O26 C27 #27 C28 6 1 37 0 110.862 2.884 0.014 0.032 0.310
C28 C27 #27 O26 37 1 6 0 110.862 2.884 0.024 0.028 0.160
O26 C27 #27 H18 6 1 5 0 107.472 -1.105 0.014 -0.017 0.436
H18 C27 #27 O26 5 1 6 0 107.472 -1.105 0.003 0.000 0.013
O26 C27 #27 H19 6 1 5 0 110.935 2.358 0.014 0.037 0.436
H19 C27 #27 O26 5 1 6 0 110.935 2.358 0.004 0.000 0.013
C28 C27 #27 H18 37 1 5 0 108.762 -0.729 0.024 -0.013 0.287
H18 C27 #27 C28 5 1 37 0 108.762 -0.729 0.003 0.000 0.074
C28 C27 #27 H19 37 1 5 0 112.243 2.752 0.024 0.047 0.287
H19 C27 #27 C28 5 1 37 0 112.243 2.752 0.004 0.002 0.074
H18 C27 #27 H19 5 1 5 0 106.326 -2.510 0.003 -0.002 0.115
H19 C27 #27 H18 5 1 5 0 106.326 -2.510 0.004 -0.003 0.115
C27 C28 #28 C29 1 37 37 0 120.522 0.103 0.024 0.003 0.485
C29 C28 #28 C27 37 37 1 0 120.522 0.103 0.029 0.002 0.311
C27 C28 #28 C33 1 37 37 0 120.281 -0.138 0.024 -0.004 0.485
C33 C28 #28 C27 37 37 1 0 120.281 -0.138 0.030 -0.003 0.311
C29 C28 #28 C33 37 37 37 0 119.197 -0.780 0.029 0.023 -0.411
C33 C28 #28 C29 37 37 37 0 119.197 -0.780 0.030 0.024 -0.411
C28 C29 #29 C30 37 37 37 0 120.546 0.569 0.029 -0.017 -0.411
C30 C29 #29 C28 37 37 37 0 120.546 0.569 0.023 -0.014 -0.411
C28 C29 #29 H22 37 37 5 0 120.340 -0.231 0.029 -0.004 0.250
H22 C29 #29 C28 5 37 37 0 120.340 -0.231 0.005 -0.001 0.279
C30 C29 #29 H22 37 37 5 0 119.110 -1.461 0.023 -0.021 0.250
H22 C29 #29 C30 5 37 37 0 119.110 -1.461 0.005 -0.005 0.279
C29 C30 #30 C31 37 37 37 0 119.565 -0.412 0.023 0.010 -0.411
C31 C30 #30 C29 37 37 37 0 119.565 -0.412 0.027 0.011 -0.411
C29 C30 #30 H23 37 37 5 0 119.124 -1.447 0.023 -0.021 0.250
H23 C30 #30 C29 5 37 37 0 119.124 -1.447 0.004 -0.004 0.279
C31 C30 #30 H23 37 37 5 0 121.310 0.739 0.027 0.012 0.250
H23 C30 #30 C31 5 37 37 0 121.310 0.739 0.004 0.002 0.279
C30 C31 #31 C32 37 37 37 0 120.544 0.567 0.027 -0.016 -0.411
C32 C31 #31 C30 37 37 37 0 120.544 0.567 0.025 -0.015 -0.411
C30 C31 #31 N34 37 37 45 0 119.710 7.373 0.027 0.148 0.300
N34 C31 #31 C30 45 37 37 0 119.710 7.373 0.037 0.204 0.300
C32 C31 #31 N34 37 37 45 0 119.745 7.408 0.025 0.142 0.300
N34 C31 #31 C32 45 37 37 0 119.745 7.408 0.037 0.205 0.300
C31 C32 #32 C33 37 37 37 0 119.437 -0.540 0.025 0.014 -0.411
C33 C32 #32 C31 37 37 37 0 119.437 -0.540 0.023 0.013 -0.411
C31 C32 #32 H20 37 37 5 0 121.544 0.973 0.025 0.016 0.250
H20 C32 #32 C31 5 37 37 0 121.544 0.973 0.004 0.003 0.279
C33 C32 #32 H20 37 37 5 0 119.018 -1.553 0.023 -0.022 0.250
H20 C32 #32 C33 5 37 37 0 119.018 -1.553 0.004 -0.004 0.279
C28 C33 #33 C32 37 37 37 0 120.710 0.733 0.030 -0.022 -0.411
C32 C33 #33 C28 37 37 37 0 120.710 0.733 0.023 -0.017 -0.411
C28 C33 #33 H21 37 37 5 0 120.119 -0.452 0.030 -0.008 0.250
H21 C33 #33 C28 5 37 37 0 120.119 -0.452 0.006 -0.002 0.279
C32 C33 #33 H21 37 37 5 0 119.161 -1.410 0.023 -0.020 0.250
H21 C33 #33 C32 5 37 37 0 119.161 -1.410 0.006 -0.006 0.279
C31 N34 #34 O35 37 45 32 0 117.717 -0.140 0.037 -0.004 0.300
O35 N34 #34 C31 32 45 37 0 117.717 -0.140 0.007 -0.001 0.300
C31 N34 #34 O36 37 45 32 0 117.839 -0.018 0.037 0.000 0.300
O36 N34 #34 C31 32 45 37 0 117.839 -0.018 0.006 0.000 0.300
O35 N34 #34 O36 32 45 32 0 124.443 -3.593 0.007 -0.018 0.300
O36 N34 #34 O35 32 45 32 0 124.443 -3.593 0.006 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1364
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C7 #7 2 10 20 3 57.114 -1.430 -0.020
C2 N1 C7 C5 #5 2 10 3 20 -66.714 -1.951 -0.020
C5 N1 C7 C2 #2 20 10 3 2 53.034 -1.233 -0.020
N1 C2 C3 C24 #24 10 2 2 3 -0.702 0.000 0.020
N1 C2 C24 C3 #3 10 2 3 2 0.760 0.000 0.020
C3 C2 C24 N1 #1 2 2 3 10 -0.815 0.000 0.020
C2 C3 C4 S9 #9 2 2 1 17 -2.174 0.002 0.020
C2 C3 S9 C4 #4 2 2 17 1 2.492 0.003 0.020
C4 C3 S9 C2 #2 1 2 17 2 -2.425 0.003 0.020
C5 C6 C7 C8 #8 20 30 3 2 -0.574 0.000 0.010
C5 C6 C8 C7 #7 20 30 2 3 0.837 0.000 0.010
C7 C6 C8 C5 #5 3 30 2 20 -0.812 0.000 0.010
N1 C7 C6 O23 #23 10 3 30 7 3.716 0.035 0.116
N1 C7 O23 C6 #6 10 3 7 30 -5.078 0.066 0.116
C6 C7 O23 N1 #1 30 3 7 10 5.219 0.069 0.116
C6 C8 C17 C18 #18 30 2 1 1 0.000 0.000 0.030
C6 C8 C18 C17 #17 30 2 1 1 0.000 0.000 0.030
C17 C8 C18 C6 #6 1 2 1 30 0.000 0.000 0.030
C3 S9 C10 O16 #16 2 17 2 7 -65.900 0.000 0.000
C3 S9 O16 C10 #10 2 17 7 2 68.436 0.000 0.000
C10 S9 O16 C3 #3 2 17 7 2 -69.291 0.000 0.000
S9 C10 C11 H4 #40 17 2 2 5 0.570 0.000 0.020
S9 C10 H4 C11 #11 17 2 5 2 -0.568 0.000 0.020
C11 C10 H4 S9 #9 2 2 5 17 0.579 0.000 0.020
C10 C11 N12 H5 #41 2 2 10 5 -0.128 0.000 0.020
C10 C11 H5 N12 #12 2 2 5 10 0.127 0.000 0.020
N12 C11 H5 C10 #10 10 2 5 2 -0.120 0.000 0.020
C11 N12 C13 H6 #42 2 10 3 28 0.295 0.000 -0.020
C11 N12 H6 C13 #13 2 10 28 3 -0.282 0.000 -0.020
C13 N12 H6 C11 #11 3 10 28 2 0.281 0.000 -0.020
N12 C13 O14 C15 #15 10 3 7 1 1.736 0.009 0.129
N12 C13 C15 O14 #14 10 3 1 7 -1.560 0.007 0.129
O14 C13 C15 N12 #12 7 3 1 10 1.682 0.008 0.129
O19 C20 O21 C22 #22 6 3 7 1 -0.068 0.000 0.141
O19 C20 C22 O21 #21 6 3 1 7 0.059 0.000 0.141
O21 C20 C22 O19 #19 7 3 1 6 -0.067 0.000 0.141
C2 C24 O25 O26 #26 2 3 7 6 1.577 0.007 0.127
C2 C24 O26 O25 #25 2 3 6 7 -1.386 0.005 0.127
O25 C24 O26 C2 #2 7 3 6 2 1.600 0.007 0.127
C27 C28 C29 C33 #33 1 37 37 37 -0.063 0.000 0.040
C27 C28 C33 C29 #29 1 37 37 37 0.063 0.000 0.040
C29 C28 C33 C27 #27 37 37 37 1 -0.062 0.000 0.040
C28 C29 C30 H22 #58 37 37 37 5 0.672 0.000 0.015
C28 C29 H22 C30 #30 37 37 5 37 -0.671 0.000 0.015
C30 C29 H22 C28 #28 37 37 5 37 0.663 0.000 0.015
C29 C30 C31 H23 #59 37 37 37 5 0.287 0.000 0.015
C29 C30 H23 C31 #31 37 37 5 37 -0.286 0.000 0.015
C31 C30 H23 C29 #29 37 37 5 37 0.292 0.000 0.015
C30 C31 C32 N34 #34 37 37 37 45 0.096 0.000 0.035
C30 C31 N34 C32 #32 37 37 45 37 -0.095 0.000 0.035
C32 C31 N34 C30 #30 37 37 45 37 0.095 0.000 0.035
C31 C32 C33 H20 #56 37 37 37 5 0.430 0.000 0.015
C31 C32 H20 C33 #33 37 37 5 37 -0.439 0.000 0.015
C33 C32 H20 C31 #31 37 37 5 37 0.428 0.000 0.015
C28 C33 C32 H21 #57 37 37 37 5 -1.001 0.000 0.015
C28 C33 H21 C32 #32 37 37 5 37 0.995 0.000 0.015
C32 C33 H21 C28 #28 37 37 5 37 -0.985 0.000 0.015
C31 N34 O35 O36 #36 37 45 32 32 0.220 0.000 0.150
C31 N34 O36 O35 #35 37 45 32 32 -0.220 0.000 0.150
O35 N34 O36 C31 #31 32 45 32 37 0.236 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 1 5 1.849 0.012 0.000 12.000 0.000
N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.177 0.002 0.000 12.000 0.000
N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.175 0.003 0.000 2.500 0.000
N1 C2 #2 C24 #24 O26 10 2 3 6 1 3.504 0.009 0.000 2.500 0.000
N1 C5 #5 C4 #4 C3 10 20 1 2 5 7.694 0.336 0.000 0.000 0.350
N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.790 0.334 0.000 0.000 0.350
N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.962 0.342 0.000 0.000 0.350
N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.484 0.000 0.000 0.000 0.000
N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.354 0.000 0.000 0.000 0.000
N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.844 0.013 0.000 1.800 0.000
N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.969 0.009 0.000 1.800 0.000
C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.145 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.548 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.202 0.000 0.000 0.000 0.000
C2 N1 #1 C7 #7 C6 2 10 3 30 2 118.031 4.675 0.000 6.000 0.000
C2 N1 #1 C7 #7 O23 2 10 3 7 0 -56.887 4.209 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.064 -0.634 0.000 0.000 -0.650
C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.152 -0.716 0.501 -0.410 -0.535
C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.064 -0.700 0.501 -0.410 -0.535
C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.126 1.317 0.000 1.423 0.000
C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.524 0.005 0.000 1.423 0.000
C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.732 0.018 0.000 5.500 0.000
C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.482 0.022 0.000 6.000 0.000
C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.299 5.770 0.000 6.000 0.000
C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.873 0.362 0.362 1.978 0.000
C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.448 0.003 -0.143 1.466 0.000
C3 C4 #4 C5 #5 C6 2 1 20 30 0 102.419 0.281 0.000 0.000 0.350
C3 C4 #4 C5 #5 H3 2 1 20 5 0 -114.215 0.342 0.000 0.000 0.350
C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.975 1.287 0.000 1.423 0.000
C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.371 1.296 0.000 1.423 0.000
C4 C3 #3 C2 #2 C24 1 2 2 3 0 -177.273 0.027 0.000 12.000 0.000
C4 C3 #3 S9 #9 C10 1 2 17 2 0 -108.855 1.274 0.000 1.423 0.000
C4 C3 #3 S9 #9 O16 1 2 17 7 0 0.495 0.000 0.000 1.423 0.000
C4 C5 #5 N1 #1 C7 1 20 10 3 0 115.603 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C7 1 20 30 3 2 -101.605 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.557 0.000 0.000 0.000 0.000
C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.337 0.013 0.000 6.000 0.000
C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.953 0.045 0.000 6.000 0.000
C5 N1 #1 C7 #7 O23 20 10 3 7 0 -169.965 0.182 0.000 6.000 0.000
C5 C4 #4 C3 #3 S9 20 1 2 17 0 176.537 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 O23 20 30 3 7 1 169.934 0.055 0.000 1.800 0.000
C5 C6 #6 C8 #8 C17 20 30 2 1 0 -179.859 0.000 0.000 12.000 0.000
C5 C6 #6 C8 #8 C18 20 30 2 1 0 0.183 0.000 0.000 12.000 0.000
C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.800 0.000 0.000 0.000 0.000
C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.066 0.285 0.000 0.000 0.350
C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.314 0.268 0.000 0.000 0.350
C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.241 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.139 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.162 -0.650 0.000 0.000 -0.650
C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.619 -0.647 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.749 -0.648 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.663 -0.647 0.000 0.000 -0.650
C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.881 5.736 0.000 6.000 0.000
C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.050 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.937 0.000 0.000 0.000 0.000
C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.044 0.004 0.000 12.000 0.000
C7 C6 #6 C8 #8 C18 3 30 2 1 0 178.998 0.004 0.000 12.000 0.000
C8 C6 #6 C5 #5 H3 2 30 20 5 0 -64.901 0.000 0.000 0.000 0.000
C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.254 0.047 0.000 1.800 0.000
C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.451 0.000 0.000 0.000 0.200
S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.056 0.000 0.000 12.000 0.000
S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.248 0.000 0.000 0.000 0.000
S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.537 0.000 0.000 0.000 0.000
S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.250 0.002 0.000 12.000 0.000
S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.599 0.001 0.000 12.000 0.000
C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.023 0.000 6.000 0.000
C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.252 0.019 0.000 6.000 0.000
C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.408 0.501 0.000 1.423 0.000
C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.739 0.026 0.000 6.000 0.000
C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.155 0.006 0.000 6.000 0.000
N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.083 0.000 0.000 12.000 0.000
N12 C13 #13 C15 #15 H7 10 3 1 5 0 -22.811 -0.232 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H8 10 3 1 5 0 97.997 0.563 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.122 0.279 -0.412 0.693 0.087
C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.446 0.022 0.000 6.000 0.000
O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.926 0.022 1.435 4.975 -0.454
O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.024 -0.075 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.168 -0.902 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.713 0.088 0.659 -1.407 0.308
C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.180 1.052 -0.294 5.805 1.342
O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.245 0.486 0.000 1.423 0.000
C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.420 0.002 -0.467 0.000 0.490
C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.213 -0.143 0.000 -0.184 0.220
C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.376 -0.129 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.722 -0.134 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.823 0.000 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.876 -0.140 0.000 -0.184 0.220
C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.948 -0.251 0.682 7.184 -0.935
C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.980 0.002 -1.244 5.482 0.365
O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.069 -0.469 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.127 0.000 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.741 -0.483 0.000 -0.624 0.330
C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.357 0.427 0.572 0.000 -0.304
C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.464 0.431 0.572 0.000 -0.304
O21 C20 #20 C22 #22 H15 7 3 1 5 0 -120.002 -0.582 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.944 0.966 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.188 -0.612 0.659 -1.407 0.308
C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.455 0.066 0.000 0.000 0.200
C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.807 -0.070 0.572 0.000 -0.304
C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.962 0.436 0.572 0.000 -0.304
O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.971 -0.185 0.682 7.184 -0.935
O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.738 0.149 0.000 0.000 0.150
O26 C27 #27 C28 #28 C33 6 1 37 37 0 56.190 0.001 0.000 0.000 0.150
C27 C28 #28 C29 #29 C30 1 37 37 37 0 179.930 0.000 0.000 7.000 0.000
C27 C28 #28 C29 #29 H22 1 37 37 5 0 0.708 0.001 0.000 7.000 0.000
C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.835 0.000 0.000 7.000 0.000
C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.992 0.002 0.000 7.000 0.000
C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000
C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.153 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 H20 37 37 37 5 0 179.356 0.001 0.000 7.000 0.000
C29 C28 #28 C27 #27 H18 37 37 1 5 0 118.307 0.065 0.000 -0.420 0.391
C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.941 0.391 0.000 -0.420 0.391
C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.093 0.000 0.000 7.000 0.000
C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.936 0.002 0.000 7.000 0.000
C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.025 0.000 0.000 7.000 0.000
C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.915 0.000 0.000 7.000 0.000
C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.377 0.001 0.000 7.000 0.000
C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.124 0.001 0.000 1.800 0.000
C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.626 0.001 0.000 1.800 0.000
C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.195 0.001 0.000 7.000 0.000
C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.007 0.002 0.000 7.000 0.000
C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.639 0.000 0.000 7.000 0.000
C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.766 0.001 0.000 1.800 0.000
C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.483 0.001 0.000 1.800 0.000
C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.766 -0.325 0.000 -0.420 0.391
C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.131 0.000 0.000 -0.420 0.391
C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.220 0.001 0.000 7.000 0.000
C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.992 0.000 0.000 7.000 0.000
N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.251 0.000 0.000 7.000 0.000
N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.513 0.001 0.000 7.000 0.000
H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.301 0.335 0.000 0.000 0.344
H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.053 0.340 0.000 0.000 0.344
H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.933 0.000 0.000 12.000 0.000
H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.890 0.018 0.000 6.000 0.000
H20 C32 #32 C33 #33 H21 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000
H22 C29 #29 C30 #30 H23 5 37 37 5 0 -0.476 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 24.6512
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.788 48.184 117.615 -69.431 -41.403 3.008
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 C2 #2 3.118 1.180 2.102 -0.922 -2.328 4.193 0.068
C6 #6 C3 #3 3.391 0.332 0.870 -0.538 1.428 4.193 0.068
C7 #7 C3 #3 3.184 0.629 1.313 -0.684 -4.438 4.095 0.067
C7 #7 C4 #4 3.112 0.543 1.192 -0.648 7.631 3.961 0.068
C8 #8 N1 #1 3.388 0.168 0.605 -0.437 7.004 4.055 0.068
C8 #8 C2 #2 4.422 -0.062 0.034 -0.096 -2.248 4.193 0.068
C8 #8 C3 #3 4.544 -0.056 0.024 -0.080 1.458 4.193 0.068
C8 #8 C4 #4 3.569 0.027 0.343 -0.316 -2.334 4.075 0.067
S9 #9 N1 #1 3.969 -0.129 0.197 -0.326 -9.474 4.092 0.133
S9 #9 C5 #5 4.077 -0.131 0.146 -0.277 8.500 4.111 0.131
S9 #9 C6 #6 5.065 -0.069 0.012 -0.082 -6.045 4.225 0.135
S9 #9 C7 #7 4.822 -0.078 0.017 -0.095 18.538 4.130 0.132
C10 #10 N1 #1 4.544 -0.049 0.015 -0.064 2.677 4.055 0.068
C10 #10 C2 #2 3.373 0.367 0.924 -0.557 -0.844 4.193 0.068
C10 #10 C4 #4 3.807 -0.051 0.157 -0.208 -0.839 4.075 0.067
C11 #11 C2 #2 4.025 -0.063 0.114 -0.177 -0.412 4.193 0.068
C11 #11 C3 #3 3.273 0.601 1.277 -0.676 0.253 4.193 0.068
C11 #11 C4 #4 3.918 -0.062 0.110 -0.172 -0.474 4.075 0.067
N12 #12 C3 #3 4.494 -0.051 0.018 -0.069 3.238 4.055 0.068
N12 #12 S9 #9 4.022 -0.132 0.167 -0.299 -12.792 4.092 0.133
C13 #13 C10 #10 3.653 -0.005 0.277 -0.282 -3.597 4.095 0.067
O14 #14 C10 #10 4.167 -0.054 0.027 -0.081 4.219 3.916 0.061
O14 #14 C11 #11 2.832 1.490 2.480 -0.990 2.020 3.916 0.061
C15 #15 C11 #11 3.727 -0.035 0.203 -0.238 -0.165 4.075 0.067
O16 #16 C2 #2 3.876 -0.061 0.069 -0.130 -3.914 3.916 0.061
O16 #16 C4 #4 2.975 0.448 1.043 -0.594 -5.689 3.747 0.067
O16 #16 C11 #11 2.991 0.741 1.439 -0.698 1.679 3.916 0.061
C17 #17 N1 #1 4.357 -0.052 0.017 -0.069 -4.103 3.914 0.070
C17 #17 C5 #5 3.996 -0.067 0.056 -0.123 3.088 3.938 0.068
C17 #17 C7 #7 3.203 0.332 0.870 -0.538 7.416 3.961 0.068
C18 #18 N1 #1 4.460 -0.047 0.013 -0.059 -12.132 3.914 0.070
C18 #18 C4 #4 3.934 -0.068 0.069 -0.136 4.817 3.938 0.068
C18 #18 C5 #5 3.318 0.135 0.548 -0.413 11.224 3.938 0.068
C18 #18 C7 #7 3.968 -0.068 0.066 -0.134 18.170 3.961 0.068
O19 #19 N1 #1 4.278 -0.047 0.012 -0.059 13.000 3.742 0.071
O19 #19 C4 #4 3.194 0.117 0.517 -0.400 -6.083 3.771 0.068
O19 #19 C5 #5 2.866 0.886 1.691 -0.804 -17.778 3.771 0.068
O19 #19 C6 #6 2.805 1.816 2.935 -1.119 9.003 3.936 0.063
O19 #19 C7 #7 4.236 -0.049 0.016 -0.066 -23.352 3.799 0.067
O19 #19 C17 #17 3.778 -0.068 0.066 -0.134 -3.866 3.771 0.068
C20 #20 C4 #4 4.206 -0.060 0.031 -0.091 7.106 3.961 0.068
C20 #20 C5 #5 4.110 -0.064 0.042 -0.106 19.094 3.961 0.068
C20 #20 C6 #6 4.166 -0.066 0.054 -0.120 -12.458 4.095 0.067
C20 #20 C8 #8 3.667 -0.010 0.264 -0.275 -10.836 4.095 0.067
O21 #21 C8 #8 4.165 -0.054 0.027 -0.081 11.020 3.916 0.061
O21 #21 C18 #18 2.660 2.011 3.227 -1.216 -21.903 3.747 0.067
C22 #22 C4 #4 4.168 -0.061 0.033 -0.093 0.664 3.938 0.068
C22 #22 C5 #5 4.383 -0.050 0.017 -0.067 1.659 3.938 0.068
C22 #22 C18 #18 3.658 -0.048 0.172 -0.219 1.714 3.938 0.068
O23 #23 C2 #2 3.064 0.518 1.115 -0.597 -5.625 3.916 0.061
O23 #23 C3 #3 4.014 -0.059 0.044 -0.104 3.829 3.916 0.061
O23 #23 C4 #4 4.182 -0.049 0.016 -0.065 -6.182 3.747 0.067
O23 #23 C5 #5 3.280 0.028 0.345 -0.317 -15.475 3.747 0.067
O23 #23 C8 #8 3.273 0.149 0.540 -0.391 10.484 3.916 0.061
O23 #23 C17 #17 3.342 -0.005 0.276 -0.281 -7.712 3.747 0.067
C24 #24 C4 #4 3.800 -0.063 0.115 -0.178 6.309 3.961 0.068
C24 #24 C5 #5 3.752 -0.059 0.134 -0.193 16.778 3.961 0.068
C24 #24 C6 #6 4.341 -0.060 0.031 -0.091 -12.807 4.095 0.067
C24 #24 C7 #7 3.234 0.309 0.834 -0.525 37.508 3.984 0.068
C24 #24 S9 #9 3.275 0.915 2.107 -1.192 20.509 4.130 0.132
C24 #24 C10 #10 3.575 0.034 0.359 -0.324 -6.076 4.095 0.067
C24 #24 C11 #11 4.506 -0.052 0.019 -0.071 -2.109 4.095 0.067
C24 #24 O23 #23 3.432 -0.028 0.217 -0.245 -38.356 3.776 0.066
O25 #25 N1 #1 3.637 -0.069 0.092 -0.161 15.171 3.717 0.070
O25 #25 C3 #3 2.989 0.746 1.446 -0.700 3.839 3.916 0.061
O25 #25 C7 #7 4.353 -0.041 0.010 -0.052 -30.138 3.776 0.066
O25 #25 S9 #9 3.016 1.495 2.873 -1.379 -23.955 3.959 0.118
O25 #25 C10 #10 3.187 0.265 0.729 -0.464 5.497 3.916 0.061
O25 #25 C11 #11 4.347 -0.046 0.016 -0.061 1.765 3.916 0.061
O26 #26 N1 #1 2.676 1.981 3.223 -1.242 15.477 3.742 0.071
O26 #26 C3 #3 3.624 -0.038 0.176 -0.215 2.396 3.936 0.063
O26 #26 C5 #5 4.138 -0.054 0.020 -0.074 -12.376 3.771 0.068
O26 #26 C6 #6 4.467 -0.043 0.012 -0.055 7.587 3.936 0.063
O26 #26 C7 #7 3.136 0.219 0.685 -0.467 -31.413 3.799 0.067
O26 #26 S9 #9 4.606 -0.075 0.018 -0.093 -11.899 3.978 0.122
O26 #26 O23 #23 3.056 0.058 0.444 -0.387 26.205 3.526 0.076
C27 #27 N1 #1 4.104 -0.065 0.038 -0.102 -13.340 3.914 0.070
C27 #27 C2 #2 3.664 -0.016 0.250 -0.266 3.504 4.075 0.067
C27 #27 C7 #7 4.421 -0.050 0.016 -0.066 22.047 3.961 0.068
C27 #27 O23 #23 4.067 -0.055 0.023 -0.078 -19.472 3.747 0.067
C27 #27 O25 #25 2.703 1.673 2.771 -1.098 -21.835 3.747 0.067
C28 #28 C2 #2 4.347 -0.064 0.043 -0.107 -1.337 4.193 0.068
C28 #28 O23 #23 4.057 -0.058 0.039 -0.097 6.614 3.916 0.061
C28 #28 C24 #24 3.102 0.911 1.719 -0.808 -7.999 4.095 0.067
C28 #28 O25 #25 3.261 0.163 0.563 -0.400 8.204 3.916 0.061
C29 #29 C24 #24 3.839 -0.053 0.151 -0.204 -9.036 4.095 0.067
C29 #29 O25 #25 3.540 -0.020 0.215 -0.235 7.909 3.916 0.061
C29 #29 O26 #26 3.537 -0.014 0.237 -0.251 4.478 3.936 0.063
C30 #30 C27 #27 3.816 -0.052 0.152 -0.204 -4.092 4.075 0.067
C31 #31 C27 #27 4.311 -0.060 0.032 -0.092 4.289 4.075 0.067
C31 #31 C28 #28 2.801 3.870 5.695 -1.824 -1.667 4.193 0.068
C32 #32 O23 #23 4.191 -0.053 0.025 -0.078 6.694 3.916 0.061
C32 #32 O26 #26 4.297 -0.050 0.020 -0.070 4.927 3.936 0.063
C32 #32 C27 #27 3.816 -0.052 0.152 -0.204 -4.093 4.075 0.067
C32 #32 C29 #29 2.801 3.871 5.695 -1.825 1.965 4.193 0.068
C33 #33 C2 #2 4.705 -0.049 0.015 -0.064 -1.293 4.193 0.068
C33 #33 C7 #7 4.377 -0.058 0.028 -0.087 -7.888 4.095 0.067
C33 #33 O23 #23 3.415 0.033 0.329 -0.297 8.193 3.916 0.061
C33 #33 C24 #24 3.795 -0.046 0.174 -0.220 -9.141 4.095 0.067
C33 #33 O25 #25 4.236 -0.051 0.022 -0.073 6.624 3.916 0.061
C33 #33 O26 #26 2.982 0.850 1.606 -0.756 5.297 3.936 0.063
C33 #33 C30 #30 2.798 3.920 5.760 -1.840 1.968 4.193 0.068
N34 #34 C28 #28 4.269 -0.066 0.043 -0.109 -10.007 4.115 0.069
N34 #34 C29 #29 3.760 -0.035 0.214 -0.249 -8.893 4.115 0.069
N34 #34 C33 #33 3.758 -0.035 0.216 -0.250 -8.898 4.115 0.069
O35 #35 C29 #29 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
O35 #35 C30 #30 2.741 2.530 3.901 -1.371 6.960 3.955 0.064
O35 #35 C32 #32 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O36 #36 C30 #30 3.586 -0.025 0.219 -0.244 5.343 3.955 0.064
O36 #36 C32 #32 2.744 2.508 3.871 -1.364 6.954 3.955 0.064
O36 #36 C33 #33 4.139 -0.060 0.036 -0.095 6.183 3.955 0.064
H1 #37 N1 #1 3.108 0.016 0.160 -0.145 0.000 3.563 0.030
H1 #37 C2 #2 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H1 #37 C6 #6 2.747 0.590 0.986 -0.395 0.000 3.793 0.025
H1 #37 C7 #7 3.417 -0.022 0.060 -0.082 0.000 3.633 0.027
H1 #37 C8 #8 3.350 0.004 0.115 -0.110 0.000 3.793 0.025
H1 #37 S9 #9 3.176 0.149 0.474 -0.325 0.000 3.841 0.047
H1 #37 O16 #16 2.969 -0.013 0.125 -0.138 0.000 3.280 0.036
H1 #37 C18 #18 3.582 -0.028 0.030 -0.058 0.000 3.599 0.028
H1 #37 O19 #19 2.987 -0.008 0.134 -0.142 0.000 3.325 0.035
H2 #38 N1 #1 3.191 -0.005 0.117 -0.122 0.000 3.563 0.030
H2 #38 C2 #2 3.113 0.090 0.267 -0.177 0.000 3.793 0.025
H2 #38 C6 #6 3.459 -0.012 0.078 -0.090 0.000 3.793 0.025
H2 #38 S9 #9 3.137 0.193 0.546 -0.353 0.000 3.841 0.047
H2 #38 C10 #10 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025
H2 #38 C11 #11 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025
H2 #38 O16 #16 2.908 0.003 0.161 -0.158 0.000 3.280 0.036
H2 #38 O19 #19 3.258 -0.035 0.046 -0.081 0.000 3.325 0.035
H2 #38 C22 #22 3.579 -0.028 0.030 -0.058 0.000 3.599 0.028
H3 #39 C2 #2 3.052 0.132 0.333 -0.202 0.000 3.793 0.025
H3 #39 C3 #3 3.095 0.102 0.286 -0.184 0.000 3.793 0.025
H3 #39 C7 #7 2.860 0.213 0.472 -0.259 0.000 3.633 0.027
H3 #39 C8 #8 3.147 0.072 0.237 -0.166 0.000 3.793 0.025
H3 #39 C18 #18 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028
H3 #39 O19 #19 2.839 0.048 0.245 -0.197 0.000 3.325 0.035
H3 #39 C20 #20 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027
H3 #39 H1 #37 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H3 #39 H2 #38 2.350 0.155 0.352 -0.197 0.000 2.970 0.022
H4 #40 C2 #2 3.760 -0.025 0.027 -0.052 1.613 3.793 0.025
H4 #40 C3 #3 3.431 -0.009 0.086 -0.094 -0.882 3.793 0.025
H4 #40 N12 #12 2.649 0.519 0.924 -0.405 -7.461 3.563 0.030
H4 #40 O16 #16 3.558 -0.030 0.013 -0.042 -5.177 3.280 0.036
H4 #40 C24 #24 3.518 -0.026 0.041 -0.068 9.852 3.633 0.027
H4 #40 O25 #25 2.862 0.019 0.195 -0.176 -9.751 3.280 0.036
H5 #41 C3 #3 3.201 0.047 0.195 -0.148 -1.259 3.793 0.025
H5 #41 C4 #4 3.425 -0.025 0.053 -0.078 1.981 3.599 0.028
H5 #41 S9 #9 2.869 0.779 1.405 -0.626 4.966 3.841 0.047
H5 #41 C13 #13 2.608 0.732 1.199 -0.467 7.996 3.633 0.027
H5 #41 O14 #14 2.509 0.431 0.842 -0.411 -11.095 3.280 0.036
H5 #41 O16 #16 2.669 0.158 0.434 -0.276 -9.160 3.280 0.036
H5 #41 H2 #38 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #41 H4 #40 3.092 -0.020 0.013 -0.033 1.784 2.970 0.022
H6 #42 C10 #10 2.591 0.398 0.764 -0.366 -3.280 3.403 0.031
H6 #42 C15 #15 2.518 0.367 0.731 -0.364 2.189 3.276 0.033
H6 #42 H4 #40 2.424 0.015 0.121 -0.106 7.449 2.792 0.021
H7 #43 C11 #11 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H7 #43 N12 #12 2.514 0.963 1.528 -0.565 0.000 3.563 0.030
H7 #43 O14 #14 3.260 -0.036 0.039 -0.075 0.000 3.280 0.036
H7 #43 H6 #42 2.200 0.162 0.360 -0.198 0.000 2.792 0.021
H8 #44 N12 #12 2.981 0.071 0.260 -0.189 0.000 3.563 0.030
H8 #44 O14 #14 2.845 0.026 0.209 -0.183 0.000 3.280 0.036
H9 #45 N12 #12 3.255 -0.015 0.092 -0.107 0.000 3.563 0.030
H9 #45 O14 #14 2.609 0.238 0.557 -0.320 0.000 3.280 0.036
H10 #46 C6 #6 3.220 0.040 0.182 -0.142 0.000 3.793 0.025
H10 #46 C18 #18 2.765 0.314 0.624 -0.310 0.000 3.599 0.028
H11 #47 C6 #6 2.660 0.850 1.335 -0.485 0.000 3.793 0.025
H11 #47 C7 #7 2.813 0.274 0.563 -0.288 0.000 3.633 0.027
H11 #47 C18 #18 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H11 #47 O23 #23 2.582 0.281 0.623 -0.342 0.000 3.280 0.036
H12 #48 C6 #6 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H12 #48 C18 #18 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H13 #49 C6 #6 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H13 #49 C17 #17 2.778 0.294 0.595 -0.301 0.000 3.599 0.028
H13 #49 C20 #20 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H13 #49 O21 #21 2.622 0.218 0.527 -0.309 0.000 3.280 0.036
H13 #49 H10 #46 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H14 #50 C6 #6 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H14 #50 C17 #17 2.739 0.359 0.689 -0.329 0.000 3.599 0.028
H14 #50 C20 #20 2.601 0.756 1.232 -0.476 0.000 3.633 0.027
H14 #50 O21 #21 2.618 0.223 0.535 -0.312 0.000 3.280 0.036
H14 #50 H10 #46 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H14 #50 H12 #48 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H15 #51 O19 #19 2.613 0.282 0.619 -0.337 0.000 3.325 0.035
H15 #51 O21 #21 3.110 -0.032 0.071 -0.102 0.000 3.280 0.036
H16 #52 O19 #19 3.279 -0.035 0.042 -0.077 0.000 3.325 0.035
H16 #52 O21 #21 2.556 0.329 0.693 -0.364 0.000 3.280 0.036
H17 #53 C4 #4 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H17 #53 O19 #19 2.625 0.261 0.588 -0.327 0.000 3.325 0.035
H17 #53 O21 #21 3.101 -0.031 0.074 -0.104 0.000 3.280 0.036
H17 #53 H2 #38 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022
H18 #54 C24 #24 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027
H18 #54 C29 #29 3.218 0.040 0.184 -0.143 0.000 3.793 0.025
H18 #54 C33 #33 2.822 0.425 0.759 -0.333 0.000 3.793 0.025
H19 #55 C2 #2 3.980 -0.023 0.013 -0.036 0.000 3.793 0.025
H19 #55 C24 #24 2.548 0.952 1.494 -0.543 0.000 3.633 0.027
H19 #55 O25 #25 2.455 0.580 1.052 -0.472 0.000 3.280 0.036
H19 #55 C29 #29 2.645 0.907 1.411 -0.504 0.000 3.793 0.025
H19 #55 C30 #30 4.040 -0.022 0.011 -0.033 0.000 3.793 0.025
H19 #55 C33 #33 3.449 -0.011 0.081 -0.091 0.000 3.793 0.025
H20 #56 C28 #28 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
H20 #56 C29 #29 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H20 #56 C30 #30 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025
H20 #56 N34 #34 2.719 0.500 0.884 -0.384 12.236 3.667 0.028
H20 #56 O36 #36 2.465 0.732 1.251 -0.519 -10.300 3.368 0.034
H21 #57 C7 #7 3.726 -0.027 0.020 -0.046 9.246 3.633 0.027
H21 #57 O23 #23 2.727 0.101 0.341 -0.240 -10.224 3.280 0.036
H21 #57 C24 #24 3.829 -0.025 0.014 -0.039 9.061 3.633 0.027
H21 #57 O26 #26 2.828 0.054 0.256 -0.202 -7.443 3.325 0.035
H21 #57 C27 #27 2.736 0.364 0.696 -0.332 5.679 3.599 0.028
H21 #57 C29 #29 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H21 #57 C30 #30 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H21 #57 C31 #31 3.399 -0.004 0.096 -0.100 1.441 3.793 0.025
H21 #57 H18 #54 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022
H21 #57 H20 #56 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H22 #58 C24 #24 3.914 -0.023 0.010 -0.034 8.867 3.633 0.027
H22 #58 O25 #25 3.332 -0.036 0.030 -0.065 -8.396 3.280 0.036
H22 #58 C27 #27 2.743 0.351 0.677 -0.326 5.664 3.599 0.028
H22 #58 C31 #31 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025
H22 #58 C32 #32 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025
H22 #58 C33 #33 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H22 #58 H19 #55 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H23 #59 C28 #28 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H23 #59 C32 #32 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025
H23 #59 C33 #33 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H23 #59 N34 #34 2.716 0.508 0.896 -0.387 12.252 3.667 0.028
H23 #59 O35 #35 2.457 0.759 1.289 -0.530 -10.331 3.368 0.034
H23 #59 H22 #58 2.457 0.067 0.215 -0.148 2.236 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 981051406
New Structure Name/Conformational Index: BEWKUJ04
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NM
N2 #5 NC=C N3 #6 NPD+ C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HPD+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 62
N2 #5 40 N3 #6 58 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 -1.000
N2 #5 0.000 N3 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.849 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.288
N2 #5 -0.900 N3 #6 -0.179 C1 #7 -0.009 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.100 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.109 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 0.211 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.457
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.78794
Bond Stretching 3.47830
Angle Bending 9.97904
Out-of-Plane Bending 0.77662
Stretch-Bend -0.85376
Bond Torsion
Rotatable Bonds 4.07029
Ring Bonds 0.58588
Total Torsion 4.65617
Nonbonded
vdW Repulsion 69.65326
vdW Attraction -32.61809
Net vdW 37.03518
Electrostatic -59.85947
RMS gradient = 4.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.457 1.450 0.007 0.034 10.748
S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.267 10.748
S1 #1 N1 #4 18 62 0 1.597 1.570 0.027 0.274 5.510
S1 #1 C1 #7 18 37 0 1.796 1.770 0.026 0.155 3.281
N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.157 7.137
N2 #5 C4 #10 40 37 0 1.401 1.398 0.003 0.003 6.168
N2 #5 H5 #22 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #5 H6 #23 40 28 0 1.015 1.018 -0.003 0.006 6.576
N3 #6 C7 #13 58 37 0 1.355 1.326 0.029 0.429 7.432
N3 #6 C11 #17 58 37 0 1.335 1.326 0.009 0.046 7.432
N3 #6 H11 #28 58 36 0 1.036 1.019 0.017 0.130 6.610
C1 #7 C2 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.155 5.573
C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.205 5.573
C2 #8 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.243 5.573
C3 #9 H2 #19 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #10 C5 #11 37 37 0 1.399 1.374 0.025 0.247 5.573
C5 #11 C6 #12 37 37 0 1.397 1.374 0.023 0.211 5.573
C5 #11 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306
C6 #12 H4 #21 37 5 0 1.086 1.084 0.002 0.001 5.306
C7 #13 C8 #14 37 37 0 1.408 1.374 0.034 0.426 5.573
C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #14 H7 #24 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #15 C10 #16 37 37 0 1.389 1.374 0.015 0.083 5.573
C9 #15 H10 #27 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #16 C11 #17 37 37 0 1.386 1.374 0.012 0.053 5.573
C10 #16 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
C11 #17 H8 #25 37 5 0 1.083 1.084 -0.001 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.4783
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 120.924 -7.320 1.937 1.569
O1 S1 #1 N1 32 18 62 0 114.472 121.426 -6.954 1.474 1.326
O1 S1 #1 C1 32 18 37 0 104.017 105.280 -1.263 0.053 1.497
O2 S1 #1 N1 32 18 62 0 112.316 121.426 -9.110 2.566 1.326
O2 S1 #1 C1 32 18 37 0 104.212 105.280 -1.068 0.038 1.497
N1 S1 #1 C1 62 18 37 0 107.066 110.665 -3.599 0.343 1.178
S1 N1 #4 C7 18 62 37 0 116.934 114.618 2.316 0.142 1.229
C4 N2 #5 H5 37 40 28 0 113.644 110.288 3.356 0.160 0.662
C4 N2 #5 H6 37 40 28 0 113.764 110.288 3.476 0.171 0.662
H5 N2 #5 H6 28 40 28 0 112.563 109.160 3.403 0.139 0.560
C7 N3 #6 C11 37 58 37 0 124.605 122.710 1.895 0.077 0.996
C7 N3 #6 H11 37 58 36 0 115.682 118.713 -3.031 0.134 0.650
C11 N3 #6 H11 37 58 36 0 119.710 118.713 0.997 0.014 0.650
S1 C1 #7 C2 18 37 37 0 119.424 113.991 5.433 0.641 1.029
S1 C1 #7 C6 18 37 37 0 119.775 113.991 5.784 0.724 1.029
C2 C1 #7 C6 37 37 37 0 120.767 119.977 0.790 0.009 0.669
C1 C2 #8 C3 37 37 37 0 119.340 119.977 -0.637 0.006 0.669
C1 C2 #8 H1 37 37 5 0 120.502 120.571 -0.069 0.000 0.563
C3 C2 #8 H1 37 37 5 0 120.146 120.571 -0.425 0.002 0.563
C2 C3 #9 C4 37 37 37 0 120.753 119.977 0.776 0.009 0.669
C2 C3 #9 H2 37 37 5 0 118.906 120.571 -1.665 0.035 0.563
C4 C3 #9 H2 37 37 5 0 120.341 120.571 -0.230 0.001 0.563
N2 C4 #10 C3 40 37 37 0 120.151 121.633 -1.482 0.051 1.045
N2 C4 #10 C5 40 37 37 0 120.144 121.633 -1.489 0.051 1.045
C3 C4 #10 C5 37 37 37 0 118.849 119.977 -1.128 0.019 0.669
C4 C5 #11 C6 37 37 37 0 120.784 119.977 0.807 0.009 0.669
C4 C5 #11 H3 37 37 5 0 120.209 120.571 -0.362 0.002 0.563
C6 C5 #11 H3 37 37 5 0 119.006 120.571 -1.565 0.031 0.563
C1 C6 #12 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669
C1 C6 #12 H4 37 37 5 0 120.728 120.571 0.157 0.000 0.563
C5 C6 #12 H4 37 37 5 0 119.975 120.571 -0.596 0.004 0.563
N1 C7 #13 N3 62 37 58 0 123.287 125.987 -2.700 0.165 1.016
N1 C7 #13 C8 62 37 37 0 120.373 124.384 -4.011 0.341 0.941
N3 C7 #13 C8 58 37 37 0 116.332 120.052 -3.720 0.316 1.014
C7 C8 #14 C9 37 37 37 0 120.701 119.977 0.724 0.008 0.669
C7 C8 #14 H7 37 37 5 0 119.824 120.571 -0.747 0.007 0.563
C9 C8 #14 H7 37 37 5 0 119.472 120.571 -1.099 0.015 0.563
C8 C9 #15 C10 37 37 37 0 119.632 119.977 -0.345 0.002 0.669
C8 C9 #15 H10 37 37 5 0 119.880 120.571 -0.691 0.006 0.563
C10 C9 #15 H10 37 37 5 0 120.488 120.571 -0.083 0.000 0.563
C9 C10 #16 C11 37 37 37 0 118.658 119.977 -1.319 0.026 0.669
C9 C10 #16 H9 37 37 5 0 120.682 120.571 0.111 0.000 0.563
C11 C10 #16 H9 37 37 5 0 120.660 120.571 0.089 0.000 0.563
N3 C11 #17 C10 58 37 37 0 120.062 120.052 0.010 0.000 1.014
N3 C11 #17 H8 58 37 5 0 116.185 113.316 2.869 0.124 0.699
C10 C11 #17 H8 37 37 5 0 123.753 120.571 3.182 0.122 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9790
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 -7.320 0.007 -0.050 0.404
O2 S1 #1 O1 32 18 32 0 113.604 -7.320 0.019 -0.141 0.404
O1 S1 #1 N1 32 18 62 0 114.472 -6.954 0.007 -0.035 0.300
N1 S1 #1 O1 62 18 32 0 114.472 -6.954 0.027 -0.142 0.300
O1 S1 #1 C1 32 18 37 0 104.017 -1.263 0.007 -0.006 0.300
C1 S1 #1 O1 37 18 32 0 104.017 -1.263 0.026 -0.025 0.300
O2 S1 #1 N1 32 18 62 0 112.316 -9.110 0.019 -0.130 0.300
N1 S1 #1 O2 62 18 32 0 112.316 -9.110 0.027 -0.185 0.300
O2 S1 #1 C1 32 18 37 0 104.212 -1.068 0.019 -0.015 0.300
C1 S1 #1 O2 37 18 32 0 104.212 -1.068 0.026 -0.021 0.300
N1 S1 #1 C1 62 18 37 0 107.066 -3.599 0.027 -0.073 0.300
C1 S1 #1 N1 37 18 62 0 107.066 -3.599 0.026 -0.071 0.300
S1 N1 #4 C7 18 62 37 0 116.934 2.316 0.027 0.079 0.500
C7 N1 #4 S1 37 62 18 0 116.934 2.316 0.018 0.031 0.300
C4 N2 #5 H5 37 40 28 0 113.644 3.356 0.003 0.010 0.423
H5 N2 #5 C4 28 40 37 0 113.644 3.356 -0.003 -0.005 0.186
C4 N2 #5 H6 37 40 28 0 113.764 3.476 0.003 0.010 0.423
H6 N2 #5 C4 28 40 37 0 113.764 3.476 -0.003 -0.006 0.186
H5 N2 #5 H6 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
H6 N2 #5 H5 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
C7 N3 #6 C11 37 58 37 0 124.605 1.895 0.029 0.042 0.300
C11 N3 #6 C7 37 58 37 0 124.605 1.895 0.009 0.013 0.300
C7 N3 #6 H11 37 58 36 0 115.682 -3.031 0.029 -0.067 0.300
H11 N3 #6 C7 36 58 37 0 115.682 -3.031 0.017 -0.013 0.100
C11 N3 #6 H11 37 58 36 0 119.710 0.997 0.009 0.007 0.300
H11 N3 #6 C11 36 58 37 0 119.710 0.997 0.017 0.004 0.100
S1 C1 #7 C2 18 37 37 0 119.424 5.433 0.026 0.179 0.500
C2 C1 #7 S1 37 37 18 0 119.424 5.433 0.020 0.082 0.300
S1 C1 #7 C6 18 37 37 0 119.775 5.784 0.026 0.191 0.500
C6 C1 #7 S1 37 37 18 0 119.775 5.784 0.020 0.087 0.300
C2 C1 #7 C6 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C6 C1 #7 C2 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C1 C2 #8 C3 37 37 37 0 119.340 -0.637 0.020 0.013 -0.411
C3 C2 #8 C1 37 37 37 0 119.340 -0.637 0.023 0.015 -0.411
C1 C2 #8 H1 37 37 5 0 120.502 -0.069 0.020 -0.001 0.250
H1 C2 #8 C1 5 37 37 0 120.502 -0.069 0.003 0.000 0.279
C3 C2 #8 H1 37 37 5 0 120.146 -0.425 0.023 -0.006 0.250
H1 C2 #8 C3 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279
C2 C3 #9 C4 37 37 37 0 120.753 0.776 0.023 -0.019 -0.411
C4 C3 #9 C2 37 37 37 0 120.753 0.776 0.025 -0.020 -0.411
C2 C3 #9 H2 37 37 5 0 118.906 -1.665 0.023 -0.024 0.250
H2 C3 #9 C2 5 37 37 0 118.906 -1.665 0.002 -0.003 0.279
C4 C3 #9 H2 37 37 5 0 120.341 -0.230 0.025 -0.004 0.250
H2 C3 #9 C4 5 37 37 0 120.341 -0.230 0.002 0.000 0.279
N2 C4 #10 C3 40 37 37 0 120.151 -1.482 0.003 -0.009 0.901
C3 C4 #10 N2 37 37 40 0 120.151 -1.482 0.025 -0.040 0.429
N2 C4 #10 C5 40 37 37 0 120.144 -1.489 0.003 -0.009 0.901
C5 C4 #10 N2 37 37 40 0 120.144 -1.489 0.025 -0.041 0.429
C3 C4 #10 C5 37 37 37 0 118.849 -1.128 0.025 0.029 -0.411
C5 C4 #10 C3 37 37 37 0 118.849 -1.128 0.025 0.030 -0.411
C4 C5 #11 C6 37 37 37 0 120.784 0.807 0.025 -0.021 -0.411
C6 C5 #11 C4 37 37 37 0 120.784 0.807 0.023 -0.020 -0.411
C4 C5 #11 H3 37 37 5 0 120.209 -0.362 0.025 -0.006 0.250
H3 C5 #11 C4 5 37 37 0 120.209 -0.362 0.002 -0.001 0.279
C6 C5 #11 H3 37 37 5 0 119.006 -1.565 0.023 -0.023 0.250
H3 C5 #11 C6 5 37 37 0 119.006 -1.565 0.002 -0.003 0.279
C1 C6 #12 C5 37 37 37 0 119.286 -0.691 0.020 0.014 -0.411
C5 C6 #12 C1 37 37 37 0 119.286 -0.691 0.023 0.017 -0.411
C1 C6 #12 H4 37 37 5 0 120.728 0.157 0.020 0.002 0.250
H4 C6 #12 C1 5 37 37 0 120.728 0.157 0.002 0.000 0.279
C5 C6 #12 H4 37 37 5 0 119.975 -0.596 0.023 -0.009 0.250
H4 C6 #12 C5 5 37 37 0 119.975 -0.596 0.002 -0.001 0.279
N1 C7 #13 N3 62 37 58 0 123.287 -2.700 0.018 -0.036 0.300
N3 C7 #13 N1 58 37 62 0 123.287 -2.700 0.029 -0.059 0.300
N1 C7 #13 C8 62 37 37 0 120.373 -4.011 0.018 -0.054 0.300
C8 C7 #13 N1 37 37 62 0 120.373 -4.011 0.034 -0.102 0.300
N3 C7 #13 C8 58 37 37 0 116.332 -3.720 0.029 -0.082 0.300
C8 C7 #13 N3 37 37 58 0 116.332 -3.720 0.034 -0.094 0.300
C7 C8 #14 C9 37 37 37 0 120.701 0.724 0.034 -0.025 -0.411
C9 C8 #14 C7 37 37 37 0 120.701 0.724 0.021 -0.016 -0.411
C7 C8 #14 H7 37 37 5 0 119.824 -0.747 0.034 -0.016 0.250
H7 C8 #14 C7 5 37 37 0 119.824 -0.747 0.005 -0.003 0.279
C9 C8 #14 H7 37 37 5 0 119.472 -1.099 0.021 -0.015 0.250
H7 C8 #14 C9 5 37 37 0 119.472 -1.099 0.005 -0.004 0.279
C8 C9 #15 C10 37 37 37 0 119.632 -0.345 0.021 0.008 -0.411
C10 C9 #15 C8 37 37 37 0 119.632 -0.345 0.015 0.005 -0.411
C8 C9 #15 H10 37 37 5 0 119.880 -0.691 0.021 -0.009 0.250
H10 C9 #15 C8 5 37 37 0 119.880 -0.691 0.004 -0.002 0.279
C10 C9 #15 H10 37 37 5 0 120.488 -0.083 0.015 -0.001 0.250
H10 C9 #15 C10 5 37 37 0 120.488 -0.083 0.004 0.000 0.279
C9 C10 #16 C11 37 37 37 0 118.658 -1.319 0.015 0.020 -0.411
C11 C10 #16 C9 37 37 37 0 118.658 -1.319 0.012 0.016 -0.411
C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.015 0.001 0.250
H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.002 0.000 0.279
C11 C10 #16 H9 37 37 5 0 120.660 0.089 0.012 0.001 0.250
H9 C10 #16 C11 5 37 37 0 120.660 0.089 0.002 0.000 0.279
N3 C11 #17 C10 58 37 37 0 120.062 0.010 0.009 0.000 0.300
C10 C11 #17 N3 37 37 58 0 120.062 0.010 0.012 0.000 0.300
N3 C11 #17 H8 58 37 5 0 116.185 2.869 0.009 0.020 0.300
H8 C11 #17 N3 5 37 58 0 116.185 2.869 -0.001 -0.001 0.100
C10 C11 #17 H8 37 37 5 0 123.753 3.182 0.012 0.023 0.250
H8 C11 #17 C10 5 37 37 0 123.753 3.182 -0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8538
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 H5 H6 #23 37 40 28 28 -44.041 0.170 0.004
C4 N2 H6 H5 #22 37 40 28 28 44.092 0.170 0.004
H5 N2 H6 C4 #10 28 40 28 37 -43.599 0.167 0.004
C7 N3 C11 H11 #28 37 58 37 36 0.502 0.000 0.025
C7 N3 H11 C11 #17 37 58 36 37 -0.459 0.000 0.025
C11 N3 H11 C7 #13 37 58 36 37 0.476 0.000 0.025
S1 C1 C2 C6 #12 18 37 37 37 1.814 0.003 0.035
S1 C1 C6 C2 #8 18 37 37 37 -1.821 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 1.839 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.078 0.000 0.015
C1 C2 H1 C3 #9 37 37 5 37 1.091 0.000 0.015
C3 C2 H1 C1 #7 37 37 5 37 -1.087 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.219 0.000 0.015
C2 C3 H2 C4 #10 37 37 5 37 0.215 0.000 0.015
C4 C3 H2 C2 #8 37 37 5 37 -0.218 0.000 0.015
N2 C4 C3 C5 #11 40 37 37 37 -9.253 0.086 0.046
N2 C4 C5 C3 #9 40 37 37 37 9.253 0.086 0.046
C3 C4 C5 N2 #5 37 37 37 40 -9.134 0.084 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.279 0.000 0.015
C4 C5 H3 C6 #12 37 37 5 37 0.278 0.000 0.015
C6 C5 H3 C4 #10 37 37 5 37 -0.274 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.014 0.000 0.015
C1 C6 H4 C5 #11 37 37 5 37 -1.028 0.000 0.015
C5 C6 H4 C1 #7 37 37 5 37 1.020 0.000 0.015
N1 C7 N3 C8 #14 62 37 58 37 -0.923 0.001 0.035
N1 C7 C8 N3 #6 62 37 37 58 0.894 0.001 0.035
N3 C7 C8 N1 #4 58 37 37 62 -0.861 0.001 0.035
C7 C8 C9 H7 #24 37 37 37 5 0.511 0.000 0.015
C7 C8 H7 C9 #15 37 37 5 37 -0.507 0.000 0.015
C9 C8 H7 C7 #13 37 37 5 37 0.505 0.000 0.015
C8 C9 C10 H10 #27 37 37 37 5 0.213 0.000 0.015
C8 C9 H10 C10 #16 37 37 5 37 -0.214 0.000 0.015
C10 C9 H10 C8 #14 37 37 5 37 0.215 0.000 0.015
C9 C10 C11 H9 #26 37 37 37 5 -0.076 0.000 0.015
C9 C10 H9 C11 #17 37 37 5 37 0.078 0.000 0.015
C11 C10 H9 C9 #15 37 37 5 37 -0.078 0.000 0.015
N3 C11 C10 H8 #25 58 37 37 5 0.165 0.000 0.035
N3 C11 H8 C10 #16 58 37 5 37 -0.159 0.000 0.035
C10 C11 H8 N3 #6 37 37 5 58 0.171 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7766
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #4 C7 #13 N3 18 62 37 58 0 15.402 0.254 0.000 3.600 0.000
S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.668 0.221 0.000 3.600 0.000
S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.594 0.000 0.000 7.000 0.000
S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.845 0.002 0.000 7.000 0.000
S1 C1 #7 C6 #12 C5 18 37 37 37 0 179.644 0.000 0.000 7.000 0.000
S1 C1 #7 C6 #12 H4 18 37 37 5 0 0.823 0.001 0.000 7.000 0.000
O1 S1 #1 N1 #4 C7 32 18 62 37 0 95.331 0.319 0.000 0.000 0.500
O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.489 -0.707 -0.173 -0.965 -0.610
O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.420 -0.639 -0.173 -0.965 -0.610
O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.150 0.171 0.000 0.000 0.500
O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.762 -0.565 -0.173 -0.965 -0.610
O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.148 -0.712 -0.173 -0.965 -0.610
N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.062 -1.358 0.000 -1.200 -0.300
N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.028 -1.358 0.000 -1.200 -0.300
N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.774 0.000 0.000 6.000 0.000
N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.784 0.001 0.000 6.000 0.000
N1 C7 #13 C8 #14 C9 62 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
N1 C7 #13 C8 #14 H7 62 37 37 5 0 0.604 0.001 0.000 7.000 0.000
N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.555 0.063 0.000 7.000 0.000
N2 C4 #10 C3 #9 H2 40 37 37 5 0 -5.191 0.057 0.000 7.000 0.000
N2 C4 #10 C5 #11 C6 40 37 37 37 0 -174.498 0.064 0.000 7.000 0.000
N2 C4 #10 C5 #11 H3 40 37 37 5 0 5.179 0.057 0.000 7.000 0.000
N3 C7 #13 C8 #14 C9 58 37 37 37 0 -0.983 0.002 0.000 7.000 0.000
N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.606 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.099 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.990 0.000 0.000 7.000 0.000
C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.955 0.251 0.000 0.000 0.500
C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.796 0.007 0.000 7.000 0.000
C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.954 0.009 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 1.679 0.006 0.000 7.000 0.000
C1 C6 #12 C5 #11 H3 37 37 37 5 0 -178.002 0.009 0.000 7.000 0.000
C2 C1 #7 C6 #12 C5 37 37 37 37 0 1.763 0.007 0.000 7.000 0.000
C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.058 0.018 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.134 0.056 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.705 0.006 0.000 7.000 0.000
C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.740 3.015 0.715 2.628 3.355
C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.313 1.134 0.715 2.628 3.355
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -5.076 0.055 0.000 7.000 0.000
C3 C4 #10 C5 #11 H3 37 37 37 5 0 174.601 0.062 0.000 7.000 0.000
C4 C3 #9 C2 #8 H1 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H4 37 37 37 5 0 -179.491 0.001 0.000 7.000 0.000
C5 C4 #10 N2 #5 H5 37 37 40 28 0 -160.977 1.064 0.715 2.628 3.355
C5 C4 #10 N2 #5 H6 37 37 40 28 0 -30.404 2.981 0.715 2.628 3.355
C5 C4 #10 C3 #9 H2 37 37 37 5 0 -174.613 0.062 0.000 7.000 0.000
C6 C1 #7 C2 #8 H1 37 37 37 5 0 177.044 0.019 0.000 7.000 0.000
C7 N3 #6 C11 #17 C10 37 58 37 37 0 -0.736 0.001 0.000 6.000 0.000
C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.447 0.001 0.000 6.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.243 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 H10 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C8 C7 #13 N3 #6 C11 37 37 58 37 0 1.256 0.003 0.000 6.000 0.000
C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.187 0.006 0.000 6.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.313 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.776 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.656 0.000 0.000 7.000 0.000
C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.686 0.003 0.000 6.000 0.000
C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000
H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.799 0.001 0.000 7.000 0.000
H3 C5 #11 C6 #12 H4 5 37 37 5 0 0.828 0.001 0.000 7.000 0.000
H7 C8 #14 C9 #15 H10 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000
H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.131 0.002 0.000 6.000 0.000
H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.209 0.000 0.000 7.000 0.000
H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.6562
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.754 37.035 69.653 -32.618 -59.859 4.070
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #6 S1 #1 2.855 2.444 4.313 -1.869 -13.029 3.853 0.134
N3 #6 O1 #2 3.681 -0.074 0.066 -0.140 10.356 3.650 0.074
N3 #6 O2 #3 2.529 2.923 4.504 -1.582 14.982 3.650 0.074
C1 #7 N2 #5 4.192 -0.065 0.044 -0.109 0.634 4.055 0.068
C1 #7 N3 #6 4.421 -0.048 0.016 -0.064 0.120 3.975 0.064
C2 #8 O1 #2 2.923 1.210 2.120 -0.910 8.167 3.955 0.064
C2 #8 O2 #3 3.816 -0.061 0.101 -0.162 6.280 3.955 0.064
C2 #8 N1 #4 3.546 0.110 0.514 -0.403 2.993 4.174 0.070
C2 #8 N2 #5 3.707 -0.035 0.209 -0.244 8.950 4.055 0.068
C3 #9 S1 #1 4.063 -0.133 0.150 -0.283 -7.712 4.100 0.133
C3 #9 O1 #2 4.290 -0.053 0.022 -0.076 7.460 3.955 0.064
C3 #9 N1 #4 4.774 -0.046 0.012 -0.058 2.975 4.174 0.070
C4 #10 S1 #1 4.592 -0.096 0.030 -0.127 6.074 4.100 0.133
C4 #10 C1 #7 2.796 3.945 5.792 -1.847 -0.079 4.193 0.068
C5 #11 S1 #1 4.066 -0.133 0.148 -0.281 -7.706 4.100 0.133
C5 #11 O2 #3 4.299 -0.053 0.022 -0.075 7.445 3.955 0.064
C5 #11 N1 #4 4.777 -0.046 0.012 -0.058 2.973 4.174 0.070
C5 #11 C2 #8 2.791 4.011 5.879 -1.868 1.972 4.193 0.068
C6 #12 O1 #2 3.797 -0.060 0.108 -0.168 6.312 3.955 0.064
C6 #12 O2 #3 2.928 1.187 2.088 -0.901 8.155 3.955 0.064
C6 #12 N1 #4 3.551 0.106 0.506 -0.400 2.989 4.174 0.070
C6 #12 N2 #5 3.707 -0.035 0.209 -0.244 8.948 4.055 0.068
C6 #12 C3 #9 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #13 O1 #2 3.380 0.085 0.443 -0.358 -5.145 3.955 0.064
C7 #13 O2 #3 2.883 1.432 2.426 -0.994 -6.015 3.955 0.064
C7 #13 C1 #7 3.934 -0.054 0.151 -0.205 -0.061 4.193 0.068
C7 #13 C6 #12 4.561 -0.055 0.023 -0.078 -1.177 4.193 0.068
C8 #14 S1 #1 3.824 -0.100 0.321 -0.420 -8.187 4.100 0.133
C8 #14 O1 #2 4.538 -0.041 0.011 -0.052 7.056 3.955 0.064
C8 #14 O2 #3 4.288 -0.053 0.023 -0.076 7.463 3.955 0.064
C9 #15 S1 #1 4.939 -0.067 0.012 -0.078 -8.478 4.100 0.133
C9 #15 N1 #4 3.669 0.021 0.344 -0.323 2.894 4.174 0.070
C9 #15 N3 #6 2.721 2.875 4.356 -1.481 2.413 3.975 0.064
C10 #16 N1 #4 4.153 -0.070 0.074 -0.144 3.414 4.174 0.070
C10 #16 C7 #13 2.800 3.884 5.713 -1.829 -1.429 4.193 0.068
C11 #17 S1 #1 4.177 -0.131 0.105 -0.236 14.075 4.100 0.133
C11 #17 O2 #3 3.699 -0.050 0.149 -0.199 -12.147 3.955 0.064
C11 #17 N1 #4 3.623 0.049 0.399 -0.351 -4.121 4.174 0.070
C11 #17 C8 #14 2.743 4.733 6.819 -2.085 -2.822 4.193 0.068
H1 #18 S1 #1 2.897 0.357 0.837 -0.480 10.764 3.643 0.054
H1 #18 O1 #2 2.572 0.421 0.816 -0.396 -12.350 3.368 0.034
H1 #18 N1 #4 3.595 -0.024 0.046 -0.070 -3.937 3.763 0.026
H1 #18 C4 #10 3.414 -0.006 0.091 -0.098 1.078 3.793 0.025
H1 #18 C5 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1 #18 C6 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #19 N2 #5 2.667 0.474 0.861 -0.387 -12.373 3.563 0.030
H2 #19 C1 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
H2 #19 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H2 #19 C6 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H3 #20 N2 #5 2.665 0.479 0.869 -0.389 -12.383 3.563 0.030
H3 #20 C1 #7 3.389 -0.003 0.100 -0.102 -0.098 3.793 0.025
H3 #20 C2 #8 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #20 C3 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 S1 #1 2.909 0.333 0.800 -0.467 10.720 3.643 0.054
H4 #21 O2 #3 2.569 0.427 0.825 -0.398 -12.362 3.368 0.034
H4 #21 N1 #4 3.606 -0.024 0.045 -0.069 -3.925 3.763 0.026
H4 #21 C2 #8 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #21 C3 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #21 C4 #10 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 H3 #20 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H5 #22 C3 #9 2.584 0.413 0.786 -0.373 -5.673 3.403 0.031
H5 #22 C5 #11 3.280 -0.030 0.050 -0.080 -4.487 3.403 0.031
H5 #22 H2 #19 2.423 0.015 0.121 -0.106 8.058 2.792 0.021
H6 #23 C3 #9 3.279 -0.030 0.050 -0.080 -4.488 3.403 0.031
H6 #23 C5 #11 2.588 0.404 0.772 -0.369 -5.664 3.403 0.031
H6 #23 H3 #20 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H7 #24 N1 #4 2.643 0.885 1.394 -0.509 -3.997 3.763 0.026
H7 #24 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H7 #24 C10 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #24 C11 #17 3.832 -0.024 0.022 -0.046 2.707 3.793 0.025
H8 #25 C7 #13 3.321 0.010 0.127 -0.117 1.208 3.793 0.025
H8 #25 C8 #14 3.823 -0.024 0.022 -0.047 -1.929 3.793 0.025
H8 #25 C9 #15 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H9 #26 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H9 #26 C7 #13 3.886 -0.024 0.018 -0.042 1.380 3.793 0.025
H9 #26 C8 #14 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #26 H8 #25 2.541 0.027 0.146 -0.119 2.163 2.970 0.022
H10 #27 C7 #13 3.419 -0.007 0.090 -0.097 1.174 3.793 0.025
H10 #27 C11 #17 3.380 -0.001 0.103 -0.104 2.298 3.793 0.025
H10 #27 H7 #24 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H10 #27 H9 #26 2.494 0.047 0.181 -0.134 2.202 2.970 0.022
H11 #28 S1 #1 2.408 1.459 2.467 -1.009 52.424 3.305 0.065
H11 #28 O2 #3 1.650 1.170 1.704 -0.534 -58.017 2.494 0.019
H11 #28 N1 #4 2.554 -0.014 0.034 -0.048 -12.592 2.707 0.016
H11 #28 C8 #14 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H11 #28 C10 #16 3.297 -0.030 0.047 -0.077 -5.101 3.403 0.031
H11 #28 H8 #25 2.328 0.055 0.193 -0.138 7.180 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PYRIDOXAL 981051406
New Structure Name/Conformational Index: BIHKEI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 12 5
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OM2 O2 #2 OR O3 #3 OR N1 #4 NPD+
C1 #5 CB C2 #6 CB C3 #7 CR C4 #8 CB
C5 #9 CB C6 #10 CR C7 #11 CR C8 #12 CB
H23 #13 HOR H3 #14 HPD+ H131 #15 HC H132 #16 HC
H133 #17 HC H14 #18 HC H161 #19 HC H162 #20 HC
H17 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 35 O2 #2 6 O3 #3 6 N1 #4 58
C1 #5 37 C2 #6 37 C3 #7 1 C4 #8 37
C5 #9 37 C6 #10 1 C7 #11 1 C8 #12 37
H23 #13 21 H3 #14 36 H131 #15 5 H132 #16 5
H133 #17 5 H14 #18 5 H161 #19 5 H162 #20 5
H17 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -1.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H23 #13 0.000 H3 #14 0.000 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.000 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.829 O2 #2 -0.560 O3 #3 -0.680 N1 #4 -0.179
C1 #5 -0.171 C2 #6 0.217 C3 #7 0.143 C4 #8 0.211
C5 #9 -0.143 C6 #10 0.423 C7 #11 0.704 C8 #12 -0.143
H23 #13 0.400 H3 #14 0.457 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.150 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -42.47321
Bond Stretching 1.89438
Angle Bending 14.13929
Out-of-Plane Bending 0.05392
Stretch-Bend -0.24419
Bond Torsion
Rotatable Bonds 0.85681
Ring Bonds 2.58779
Total Torsion 3.44461
Nonbonded
vdW Repulsion 41.28979
vdW Attraction -20.52426
Net vdW 20.76553
Electrostatic -82.52674
RMS gradient = 2.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 35 37 0 1.271 1.262 0.009 0.052 9.767
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.113 5.047
O2 #2 C7 #11 6 1 0 1.446 1.418 0.028 0.273 5.047
O3 #3 C7 #11 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #3 H23 #13 6 21 0 0.982 0.972 0.010 0.055 7.794
N1 #4 C2 #6 58 37 0 1.350 1.326 0.024 0.288 7.432
N1 #4 C4 #8 58 37 0 1.340 1.326 0.014 0.104 7.432
N1 #4 H3 #14 58 36 0 1.015 1.019 -0.004 0.009 6.610
C1 #5 C2 #6 37 37 0 1.411 1.374 0.037 0.516 5.573
C1 #5 C8 #12 37 37 0 1.399 1.374 0.025 0.235 5.573
C2 #6 C3 #7 37 1 0 1.503 1.486 0.017 0.095 4.957
C3 #7 H131 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H132 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H133 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #8 C5 #9 37 37 0 1.366 1.374 -0.008 0.024 5.573
C4 #8 H14 #18 37 5 0 1.082 1.084 -0.002 0.002 5.306
C5 #9 C6 #10 37 1 0 1.477 1.486 -0.009 0.031 4.957
C5 #9 C8 #12 37 37 0 1.380 1.374 0.006 0.015 5.573
C6 #10 H161 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H162 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 C8 #12 1 37 0 1.501 1.486 0.015 0.074 4.957
C7 #11 H17 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8944
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 106.926 2.783 0.199 1.197
C7 O3 #3 H23 1 6 21 0 102.328 106.503 -4.175 0.312 0.793
C2 N1 #4 C4 37 58 37 0 123.615 122.710 0.905 0.018 0.996
C2 N1 #4 H3 37 58 36 0 117.458 118.713 -1.255 0.023 0.650
C4 N1 #4 H3 37 58 36 0 118.918 118.713 0.205 0.001 0.650
O1 C1 #5 C2 35 37 37 0 123.801 131.858 -8.057 1.449 0.964
O1 C1 #5 C8 35 37 37 0 121.867 131.858 -9.991 2.257 0.964
C2 C1 #5 C8 37 37 37 0 114.320 119.977 -5.657 0.488 0.669
N1 C2 #6 C1 58 37 37 0 120.742 120.052 0.690 0.011 1.014
N1 C2 #6 C3 58 37 1 0 117.255 116.528 0.727 0.012 1.027
C1 C2 #6 C3 37 37 1 0 121.993 120.419 1.574 0.043 0.803
C2 C3 #7 H131 37 1 5 0 111.019 109.491 1.528 0.032 0.627
C2 C3 #7 H132 37 1 5 0 110.456 109.491 0.965 0.013 0.627
C2 C3 #7 H133 37 1 5 0 110.530 109.491 1.039 0.015 0.627
H131 C3 #7 H132 5 1 5 0 107.681 108.836 -1.155 0.015 0.516
H131 C3 #7 H133 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H132 C3 #7 H133 5 1 5 0 109.524 108.836 0.688 0.005 0.516
N1 C4 #8 C5 58 37 37 0 118.767 120.052 -1.285 0.037 1.014
N1 C4 #8 H14 58 37 5 0 117.081 113.316 3.765 0.212 0.699
C5 C4 #8 H14 37 37 5 0 124.150 120.571 3.579 0.154 0.563
C4 C5 #9 C6 37 37 1 0 131.143 120.419 10.724 1.873 0.803
C4 C5 #9 C8 37 37 37 0 118.976 119.977 -1.001 0.015 0.669
C6 C5 #9 C8 1 37 37 0 109.795 120.419 -10.624 2.134 0.803
O2 C6 #10 C5 6 1 37 0 104.661 107.978 -3.317 0.217 0.878
O2 C6 #10 H161 6 1 5 0 108.857 108.577 0.280 0.001 0.781
O2 C6 #10 H162 6 1 5 0 108.691 108.577 0.114 0.000 0.781
C5 C6 #10 H161 37 1 5 0 111.646 109.491 2.155 0.063 0.627
C5 C6 #10 H162 37 1 5 0 112.447 109.491 2.956 0.118 0.627
H161 C6 #10 H162 5 1 5 0 110.299 108.836 1.463 0.024 0.516
O2 C7 #11 O3 6 1 6 0 110.793 111.368 -0.575 0.008 1.156
O2 C7 #11 C8 6 1 37 0 104.268 107.978 -3.710 0.272 0.878
O2 C7 #11 H17 6 1 5 0 108.636 108.577 0.059 0.000 0.781
O3 C7 #11 C8 6 1 37 0 109.450 107.978 1.472 0.041 0.878
O3 C7 #11 H17 6 1 5 0 110.574 108.577 1.997 0.067 0.781
C8 C7 #11 H17 37 1 5 0 112.957 109.491 3.466 0.161 0.627
C1 C8 #12 C5 37 37 37 0 123.508 119.977 3.531 0.178 0.669
C1 C8 #12 C7 37 37 1 0 127.915 120.419 7.496 0.937 0.803
C5 C8 #12 C7 37 37 1 0 108.485 120.419 -11.934 2.716 0.803
TOTAL ANGLE STRAIN ENERGY = 14.1393
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 2.783 0.018 0.039 0.309
C7 O2 #2 C6 1 6 1 0 109.709 2.783 0.028 0.061 0.309
C7 O3 #3 H23 1 6 21 0 102.328 -4.175 -0.004 0.011 0.256
H23 O3 #3 C7 21 6 1 0 102.328 -4.175 0.010 -0.015 0.143
C2 N1 #4 C4 37 58 37 0 123.615 0.905 0.024 0.016 0.300
C4 N1 #4 C2 37 58 37 0 123.615 0.905 0.014 0.010 0.300
C2 N1 #4 H3 37 58 36 0 117.458 -1.255 0.024 -0.022 0.300
H3 N1 #4 C2 36 58 37 0 117.458 -1.255 -0.004 0.001 0.100
C4 N1 #4 H3 37 58 36 0 118.918 0.205 0.014 0.002 0.300
H3 N1 #4 C4 36 58 37 0 118.918 0.205 -0.004 0.000 0.100
O1 C1 #5 C2 35 37 37 0 123.801 -8.057 0.009 -0.053 0.300
C2 C1 #5 O1 37 37 35 0 123.801 -8.057 0.037 -0.226 0.300
O1 C1 #5 C8 35 37 37 0 121.867 -9.991 0.009 -0.066 0.300
C8 C1 #5 O1 37 37 35 0 121.867 -9.991 0.025 -0.187 0.300
C2 C1 #5 C8 37 37 37 0 114.320 -5.657 0.037 0.217 -0.411
C8 C1 #5 C2 37 37 37 0 114.320 -5.657 0.025 0.145 -0.411
N1 C2 #6 C1 58 37 37 0 120.742 0.690 0.024 0.012 0.300
C1 C2 #6 N1 37 37 58 0 120.742 0.690 0.037 0.019 0.300
N1 C2 #6 C3 58 37 1 0 117.255 0.727 0.024 0.013 0.300
C3 C2 #6 N1 1 37 58 0 117.255 0.727 0.017 0.009 0.300
C1 C2 #6 C3 37 37 1 0 121.993 1.574 0.037 0.046 0.311
C3 C2 #6 C1 1 37 37 0 121.993 1.574 0.017 0.032 0.485
C2 C3 #7 H131 37 1 5 0 111.019 1.528 0.017 0.018 0.287
H131 C3 #7 C2 5 1 37 0 111.019 1.528 0.002 0.001 0.074
C2 C3 #7 H132 37 1 5 0 110.456 0.965 0.017 0.012 0.287
H132 C3 #7 C2 5 1 37 0 110.456 0.965 0.002 0.000 0.074
C2 C3 #7 H133 37 1 5 0 110.530 1.039 0.017 0.012 0.287
H133 C3 #7 C2 5 1 37 0 110.530 1.039 0.002 0.000 0.074
H131 C3 #7 H132 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H132 C3 #7 H131 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H131 C3 #7 H133 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H133 C3 #7 H131 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H132 C3 #7 H133 5 1 5 0 109.524 0.688 0.002 0.000 0.115
H133 C3 #7 H132 5 1 5 0 109.524 0.688 0.002 0.000 0.115
N1 C4 #8 C5 58 37 37 0 118.767 -1.285 0.014 -0.014 0.300
C5 C4 #8 N1 37 37 58 0 118.767 -1.285 -0.008 0.007 0.300
N1 C4 #8 H14 58 37 5 0 117.081 3.765 0.014 0.040 0.300
H14 C4 #8 N1 5 37 58 0 117.081 3.765 -0.002 -0.002 0.100
C5 C4 #8 H14 37 37 5 0 124.150 3.579 -0.008 -0.017 0.250
H14 C4 #8 C5 5 37 37 0 124.150 3.579 -0.002 -0.006 0.279
C4 C5 #9 C6 37 37 1 0 131.143 10.724 -0.008 -0.064 0.311
C6 C5 #9 C4 1 37 37 0 131.143 10.724 -0.009 -0.120 0.485
C4 C5 #9 C8 37 37 37 0 118.976 -1.001 -0.008 -0.008 -0.411
C8 C5 #9 C4 37 37 37 0 118.976 -1.001 0.006 0.006 -0.411
C6 C5 #9 C8 1 37 37 0 109.795 -10.624 -0.009 0.119 0.485
C8 C5 #9 C6 37 37 1 0 109.795 -10.624 0.006 -0.050 0.311
O2 C6 #10 C5 6 1 37 0 104.661 -3.317 0.018 -0.046 0.310
C5 C6 #10 O2 37 1 6 0 104.661 -3.317 -0.009 0.012 0.160
O2 C6 #10 H161 6 1 5 0 108.857 0.280 0.018 0.006 0.436
H161 C6 #10 O2 5 1 6 0 108.857 0.280 0.001 0.000 0.013
O2 C6 #10 H162 6 1 5 0 108.691 0.114 0.018 0.002 0.436
H162 C6 #10 O2 5 1 6 0 108.691 0.114 0.000 0.000 0.013
C5 C6 #10 H161 37 1 5 0 111.646 2.155 -0.009 -0.014 0.287
H161 C6 #10 C5 5 1 37 0 111.646 2.155 0.001 0.000 0.074
C5 C6 #10 H162 37 1 5 0 112.447 2.956 -0.009 -0.020 0.287
H162 C6 #10 C5 5 1 37 0 112.447 2.956 0.000 0.000 0.074
H161 C6 #10 H162 5 1 5 0 110.299 1.463 0.001 0.001 0.115
H162 C6 #10 H161 5 1 5 0 110.299 1.463 0.000 0.000 0.115
O2 C7 #11 O3 6 1 6 0 110.793 -0.575 0.028 -0.013 0.320
O3 C7 #11 O2 6 1 6 0 110.793 -0.575 -0.004 0.002 0.320
O2 C7 #11 C8 6 1 37 0 104.268 -3.710 0.028 -0.081 0.310
C8 C7 #11 O2 37 1 6 0 104.268 -3.710 0.015 -0.022 0.160
O2 C7 #11 H17 6 1 5 0 108.636 0.059 0.028 0.002 0.436
H17 C7 #11 O2 5 1 6 0 108.636 0.059 0.001 0.000 0.013
O3 C7 #11 C8 6 1 37 0 109.450 1.472 -0.004 -0.005 0.310
C8 C7 #11 O3 37 1 6 0 109.450 1.472 0.015 0.009 0.160
O3 C7 #11 H17 6 1 5 0 110.574 1.997 -0.004 -0.009 0.436
H17 C7 #11 O3 5 1 6 0 110.574 1.997 0.001 0.000 0.013
C8 C7 #11 H17 37 1 5 0 112.957 3.466 0.015 0.036 0.287
H17 C7 #11 C8 5 1 37 0 112.957 3.466 0.001 0.001 0.074
C1 C8 #12 C5 37 37 37 0 123.508 3.531 0.025 -0.090 -0.411
C5 C8 #12 C1 37 37 37 0 123.508 3.531 0.006 -0.022 -0.411
C1 C8 #12 C7 37 37 1 0 127.915 7.496 0.025 0.145 0.311
C7 C8 #12 C1 1 37 37 0 127.915 7.496 0.015 0.133 0.485
C5 C8 #12 C7 37 37 1 0 108.485 -11.934 0.006 -0.057 0.311
C7 C8 #12 C5 1 37 37 0 108.485 -11.934 0.015 -0.212 0.485
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H3 #14 37 58 37 36 1.025 0.001 0.025
C2 N1 H3 C4 #8 37 58 36 37 -0.962 0.001 0.025
C4 N1 H3 C2 #6 37 58 36 37 0.976 0.001 0.025
O1 C1 C2 C8 #12 35 37 37 37 -1.138 0.001 0.035
O1 C1 C8 C2 #6 35 37 37 37 1.113 0.001 0.035
C2 C1 C8 O1 #1 37 37 37 35 -1.037 0.001 0.035
N1 C2 C1 C3 #7 58 37 37 1 -1.000 0.001 0.035
N1 C2 C3 C1 #5 58 37 1 37 0.967 0.001 0.035
C1 C2 C3 N1 #4 37 37 1 58 -1.014 0.001 0.035
N1 C4 C5 H14 #18 58 37 37 5 0.470 0.000 0.035
N1 C4 H14 C5 #9 58 37 5 37 -0.463 0.000 0.035
C5 C4 H14 N1 #4 37 37 5 58 0.498 0.000 0.035
C4 C5 C6 C8 #12 37 37 1 37 -3.297 0.010 0.040
C4 C5 C8 C6 #10 37 37 37 1 2.838 0.007 0.040
C6 C5 C8 C4 #8 1 37 37 37 -2.638 0.006 0.040
C1 C8 C5 C7 #11 37 37 37 1 -3.080 0.008 0.040
C1 C8 C7 C5 #9 37 37 1 37 3.256 0.009 0.040
C5 C8 C7 C1 #5 37 37 1 37 -2.708 0.006 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0539
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 C2 #6 N1 35 37 37 58 0 176.857 0.021 0.000 7.000 0.000
O1 C1 #5 C2 #6 C3 35 37 37 1 0 -1.963 0.008 0.000 7.000 0.000
O1 C1 #5 C8 #12 C5 35 37 37 37 0 -175.603 0.041 0.000 7.000 0.000
O1 C1 #5 C8 #12 C7 35 37 37 1 0 0.491 0.001 0.000 7.000 0.000
O2 C6 #10 C5 #9 C4 6 1 37 37 0 -171.448 0.007 0.000 0.000 0.150
O2 C6 #10 C5 #9 C8 6 1 37 37 5 12.057 0.000 0.000 0.000 0.000
O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.299 -0.462 1.488 -3.401 -0.320
O2 C7 #11 C8 #12 C1 6 1 37 37 0 174.677 0.003 0.000 0.000 0.150
O2 C7 #11 C8 #12 C5 6 1 37 37 5 -8.756 0.000 0.000 0.000 0.000
O3 C7 #11 O2 #2 C6 6 1 6 1 0 -101.038 -0.033 0.229 -0.710 0.722
O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.751 0.005 0.000 0.000 0.150
O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.816 0.140 0.000 0.000 0.150
N1 C2 #6 C1 #5 C8 58 37 37 37 0 -1.894 0.008 0.000 7.000 0.000
N1 C2 #6 C3 #7 H131 58 37 1 5 0 2.904 0.199 0.000 0.000 0.200
N1 C2 #6 C3 #7 H132 58 37 1 5 0 -116.475 0.198 0.000 0.000 0.200
N1 C2 #6 C3 #7 H133 58 37 1 5 0 122.154 0.199 0.000 0.000 0.200
N1 C4 #8 C5 #9 C6 58 37 37 1 0 -176.397 0.028 0.000 7.000 0.000
N1 C4 #8 C5 #9 C8 58 37 37 37 0 -0.166 0.000 0.000 7.000 0.000
C1 C2 #6 N1 #4 C4 37 37 58 37 0 -0.309 0.000 0.000 6.000 0.000
C1 C2 #6 N1 #4 H3 37 37 58 36 0 -179.154 0.001 0.000 6.000 0.000
C1 C2 #6 C3 #7 H131 37 37 1 5 0 -178.236 0.000 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H132 37 37 1 5 0 62.384 -0.328 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H133 37 37 1 5 0 -58.986 -0.308 0.000 -0.420 0.391
C1 C8 #12 C5 #9 C4 37 37 37 37 0 -2.236 0.011 0.000 7.000 0.000
C1 C8 #12 C5 #9 C6 37 37 37 1 0 174.748 0.059 0.000 7.000 0.000
C1 C8 #12 C7 #11 H17 37 37 1 5 0 56.914 -0.292 0.000 -0.420 0.391
C2 N1 #4 C4 #8 C5 37 58 37 37 0 1.414 0.004 0.000 6.000 0.000
C2 N1 #4 C4 #8 H14 37 58 37 5 0 -178.058 0.007 0.000 6.000 0.000
C2 C1 #5 C8 #12 C5 37 37 37 37 0 3.176 0.021 0.000 7.000 0.000
C2 C1 #5 C8 #12 C7 37 37 37 1 0 179.270 0.001 0.000 7.000 0.000
C3 C2 #6 N1 #4 C4 1 37 58 37 0 178.566 0.004 0.000 6.000 0.000
C3 C2 #6 N1 #4 H3 1 37 58 36 0 -0.279 0.000 0.000 6.000 0.000
C3 C2 #6 C1 #5 C8 1 37 37 37 0 179.285 0.001 0.000 7.000 0.000
C4 C5 #9 C6 #10 H161 37 37 1 5 0 70.954 -0.344 0.000 -0.420 0.391
C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.642 -0.262 0.000 -0.420 0.391
C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.987 0.002 0.000 7.000 0.000
C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.757 0.000 0.000 6.000 0.000
C5 C6 #10 O2 #2 C7 37 1 6 1 5 -17.822 0.300 0.000 -0.200 0.400
C5 C8 #12 C7 #11 H17 37 37 1 5 0 -126.519 0.108 0.000 -0.420 0.391
C6 O2 #2 C7 #11 C8 1 6 1 37 5 16.614 0.313 0.000 -0.200 0.400
C6 O2 #2 C7 #11 H17 1 6 1 5 0 137.310 0.683 0.571 0.319 0.570
C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.036 0.020 0.000 7.000 0.000
C6 C5 #9 C8 #12 C7 1 37 37 1 5 -2.004 0.007 0.000 6.000 0.000
C7 O2 #2 C6 #10 H161 1 6 1 5 0 101.668 0.982 0.571 0.319 0.570
C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.163 0.665 0.571 0.319 0.570
C8 C5 #9 C4 #8 H14 37 37 37 5 0 179.266 0.001 0.000 7.000 0.000
C8 C5 #9 C6 #10 H161 37 37 1 5 0 -105.541 -0.052 0.000 -0.420 0.391
C8 C5 #9 C6 #10 H162 37 37 1 5 0 129.863 0.118 0.000 -0.420 0.391
C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.863 1.190 0.712 1.320 -0.507
H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.194 0.169 0.596 -0.276 0.346
H3 N1 #4 C4 #8 H14 36 58 37 5 0 0.770 0.001 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.4446
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.904 20.766 41.290 -20.524 -82.527 0.857
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.340 -0.054 0.023 -0.077 35.119 4.012 0.065
O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.349 4.012 0.065
N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.191 4.049 0.066
C1 #5 O2 #2 3.694 -0.050 0.140 -0.190 6.371 3.936 0.063
C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.083 3.936 0.063
C2 #6 O3 #3 4.380 -0.047 0.016 -0.062 -11.087 3.936 0.063
C3 #7 O1 #1 2.923 2.244 3.562 -1.318 -9.967 4.141 0.069
C4 #8 O1 #1 4.084 -0.067 0.119 -0.186 -14.050 4.251 0.072
C4 #8 O2 #2 3.649 -0.043 0.162 -0.205 -7.955 3.936 0.063
C4 #8 O3 #3 4.432 -0.044 0.013 -0.058 -10.631 3.936 0.063
C4 #8 C1 #5 2.815 3.694 5.465 -1.770 -3.137 4.193 0.068
C4 #8 C3 #7 3.706 -0.029 0.218 -0.247 2.008 4.075 0.067
C5 #9 O1 #1 3.603 0.121 0.541 -0.420 8.110 4.251 0.072
C5 #9 O3 #3 3.237 0.221 0.668 -0.447 7.394 3.936 0.063
C5 #9 C2 #6 2.746 4.683 6.753 -2.070 -2.780 4.193 0.068
C5 #9 C3 #7 4.245 -0.063 0.039 -0.102 -1.592 4.075 0.067
C6 #10 O1 #1 4.658 -0.049 0.015 -0.064 -24.764 4.141 0.069
C6 #10 O3 #3 3.190 0.122 0.525 -0.403 -22.137 3.771 0.068
C6 #10 N1 #4 3.758 -0.068 0.084 -0.152 -4.958 3.819 0.068
C6 #10 C1 #5 3.682 -0.022 0.236 -0.258 -4.833 4.075 0.067
C6 #10 C2 #6 4.204 -0.064 0.045 -0.108 7.190 4.075 0.067
C7 #11 O1 #1 2.994 1.707 2.838 -1.131 -47.722 4.141 0.069
C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.928 3.819 0.068
C7 #11 C2 #6 3.811 -0.051 0.155 -0.206 9.871 4.075 0.067
C7 #11 C4 #8 3.632 -0.004 0.278 -0.281 10.039 4.075 0.067
C8 #12 N1 #4 2.680 3.353 4.985 -1.632 2.343 3.975 0.064
C8 #12 C3 #7 3.774 -0.045 0.174 -0.219 -1.341 4.075 0.067
H23 #13 O1 #1 2.463 0.000 0.070 -0.070 -43.818 2.768 0.016
H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.445 3.403 0.031
H23 #13 C5 #9 3.444 -0.031 0.027 -0.058 -5.455 3.403 0.031
H23 #13 C8 #12 2.347 1.300 1.989 -0.689 -5.965 3.403 0.031
H3 #14 C1 #5 3.303 -0.030 0.046 -0.076 -5.804 3.403 0.031
H3 #14 C3 #7 2.543 0.318 0.659 -0.341 6.298 3.276 0.033
H3 #14 C5 #9 3.247 -0.028 0.057 -0.085 -4.954 3.403 0.031
H3 #14 C8 #12 3.695 -0.026 0.011 -0.037 -5.815 3.403 0.031
H131 #15 O1 #1 3.989 -0.024 0.017 -0.041 0.000 3.879 0.025
H131 #15 N1 #4 2.520 0.614 1.077 -0.463 0.000 3.409 0.033
H131 #15 C1 #5 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H131 #15 C4 #8 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H131 #15 H3 #14 2.175 0.193 0.406 -0.213 0.000 2.792 0.021
H132 #16 O1 #1 2.959 0.306 0.592 -0.286 0.000 3.879 0.025
H132 #16 N1 #4 3.139 -0.020 0.092 -0.112 0.000 3.409 0.033
H132 #16 C1 #5 2.877 0.329 0.623 -0.294 0.000 3.793 0.025
H133 #17 O1 #1 2.940 0.335 0.633 -0.298 0.000 3.879 0.025
H133 #17 N1 #4 3.174 -0.024 0.081 -0.105 0.000 3.409 0.033
H133 #17 C1 #5 2.856 0.363 0.671 -0.308 0.000 3.793 0.025
H14 #18 C1 #5 3.894 -0.024 0.018 -0.041 -2.160 3.793 0.025
H14 #18 C2 #6 3.318 0.011 0.128 -0.117 2.412 3.793 0.025
H14 #18 C6 #10 2.954 0.103 0.306 -0.203 5.267 3.599 0.028
H14 #18 C8 #12 3.377 -0.001 0.104 -0.105 -1.564 3.793 0.025
H14 #18 H3 #14 2.325 0.057 0.196 -0.139 7.190 2.792 0.021
H161 #19 O3 #3 3.335 -0.035 0.034 -0.069 0.000 3.325 0.035
H161 #19 C4 #8 3.022 0.156 0.371 -0.215 0.000 3.793 0.025
H161 #19 C7 #11 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H161 #19 C8 #12 2.990 0.187 0.416 -0.230 0.000 3.793 0.025
H162 #20 C4 #8 2.941 0.241 0.496 -0.256 0.000 3.793 0.025
H162 #20 C7 #11 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H162 #20 C8 #12 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H162 #20 H14 #18 3.019 -0.021 0.018 -0.039 0.000 2.970 0.022
H17 #21 O1 #1 3.048 0.198 0.435 -0.237 0.000 3.879 0.025
H17 #21 C1 #5 2.964 0.214 0.457 -0.243 0.000 3.793 0.025
H17 #21 C5 #9 3.145 0.073 0.239 -0.166 0.000 3.793 0.025
H17 #21 C6 #10 3.188 0.003 0.126 -0.124 0.000 3.599 0.028
H17 #21 H23 #13 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 981051406
New Structure Name/Conformational Index: BIPDEJ02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 14
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O
C2 #5 C=ON O2 #6 O=CN C3 #7 C=C F1 #8 F
C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR O3 #14 OR H2 #15 HNCO H4 #16 HC
H5 #17 HC H61 #18 HC H62 #19 HC H71 #20 HC
H72 #21 HC H81 #22 HC H82 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10
C2 #5 3 O2 #6 7 C3 #7 2 F1 #8 11
C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 O3 #14 6 H2 #15 28 H4 #16 5
H5 #17 5 H61 #18 5 H62 #19 5 H71 #20 5
H72 #21 5 H81 #22 5 H82 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000
C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 F1 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 O3 #14 0.000 H2 #15 0.000 H4 #16 0.000
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490
C2 #5 0.616 O2 #6 -0.570 C3 #7 0.164 F1 #8 -0.149
C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.000
C8 #13 0.280 O3 #14 -0.560 H2 #15 0.370 H4 #16 0.150
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -70.08177
Bond Stretching 1.17056
Angle Bending 8.33035
Out-of-Plane Bending -0.00774
Stretch-Bend 0.06128
Bond Torsion
Rotatable Bonds 0.00173
Ring Bonds 2.48318
Total Torsion 2.48491
Nonbonded
vdW Repulsion 38.07430
vdW Attraction -21.35834
Net vdW 16.71596
Electrostatic -98.83708
RMS gradient = 4.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 3 0 1.393 1.369 0.024 0.229 5.829
N1 #1 C4 #9 10 2 0 1.385 1.362 0.023 0.226 6.329
N1 #1 C5 #10 10 1 0 1.463 1.436 0.027 0.228 4.664
C1 #2 O1 #3 3 7 0 1.229 1.222 0.007 0.043 12.950
C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.007 5.829
N2 #4 C2 #5 10 3 0 1.370 1.369 0.001 0.001 5.829
N2 #4 H2 #15 10 28 0 1.008 1.015 -0.007 0.022 6.663
C2 #5 O2 #6 3 7 0 1.226 1.222 0.004 0.011 12.950
C2 #5 C3 #7 3 2 1 1.474 1.468 0.006 0.012 4.565
C3 #7 F1 #8 2 11 0 1.345 1.350 -0.005 0.009 6.283
C3 #7 C4 #9 2 2 0 1.332 1.333 -0.001 0.000 9.505
C4 #9 H4 #16 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #10 C6 #11 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #10 O3 #14 1 6 0 1.440 1.418 0.022 0.174 5.047
C5 #10 H5 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #11 C7 #12 1 1 0 1.508 1.508 0.000 0.000 4.258
C6 #11 H61 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #11 H62 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #12 C8 #13 1 1 0 1.510 1.508 0.002 0.002 4.258
C7 #12 H71 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #12 H72 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 O3 #14 1 6 0 1.433 1.418 0.015 0.081 5.047
C8 #13 H81 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H82 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1706
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 120.703 0.682 0.010 1.000
C1 N1 #1 C5 3 10 1 0 116.716 119.600 -2.884 0.153 0.821
C4 N1 #1 C5 2 10 1 0 121.871 118.916 2.955 0.188 1.004
N1 C1 #2 O1 10 3 7 0 124.011 127.152 -3.141 0.200 0.907
N1 C1 #2 N2 10 3 10 0 115.815 114.923 0.892 0.028 1.612
O1 C1 #2 N2 7 3 10 0 120.171 127.152 -6.981 1.016 0.907
C1 N2 #4 C2 3 10 3 0 126.366 120.274 6.092 0.552 0.709
C1 N2 #4 H2 3 10 28 0 116.669 120.277 -3.608 0.168 0.575
C2 N2 #4 H2 3 10 28 0 116.929 120.277 -3.348 0.145 0.575
N2 C2 #5 O2 10 3 7 0 122.332 127.152 -4.820 0.477 0.907
N2 C2 #5 C3 10 3 2 1 114.799 111.721 3.078 0.212 1.042
O2 C2 #5 C3 7 3 2 1 122.867 122.623 0.244 0.001 0.936
C2 C3 #7 F1 3 2 11 1 117.707 112.876 4.831 0.568 1.150
C2 C3 #7 C4 3 2 2 1 119.820 111.297 8.523 0.816 0.545
F1 C3 #7 C4 11 2 2 0 122.472 119.100 3.372 0.265 1.089
N1 C4 #9 C3 10 2 2 0 121.786 120.828 0.958 0.020 1.003
N1 C4 #9 H4 10 2 5 0 118.194 114.859 3.335 0.159 0.667
C3 C4 #9 H4 2 2 5 0 120.020 121.004 -0.984 0.011 0.535
N1 C5 #10 C6 10 1 1 0 112.889 109.960 2.929 0.193 1.050
N1 C5 #10 O3 10 1 6 0 110.621 108.568 2.053 0.130 1.432
N1 C5 #10 H5 10 1 5 0 108.198 107.646 0.552 0.005 0.740
C6 C5 #10 O3 1 1 6 0 106.862 108.133 -1.271 0.035 0.992
C6 C5 #10 H5 1 1 5 0 110.294 110.549 -0.255 0.001 0.636
O3 C5 #10 H5 6 1 5 0 107.872 108.577 -0.705 0.009 0.781
C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.882 0.851
C5 C6 #11 H61 1 1 5 0 114.544 110.549 3.995 0.216 0.636
C5 C6 #11 H62 1 1 5 0 109.310 110.549 -1.239 0.022 0.636
C7 C6 #11 H61 1 1 5 0 113.137 110.549 2.588 0.092 0.636
C7 C6 #11 H62 1 1 5 0 108.988 110.549 -1.561 0.034 0.636
H61 C6 #11 H62 5 1 5 0 107.808 108.836 -1.028 0.012 0.516
C6 C7 #12 C8 1 1 1 0 101.669 109.608 -7.939 1.241 0.851
C6 C7 #12 H71 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
C6 C7 #12 H72 1 1 5 0 113.634 110.549 3.085 0.130 0.636
C8 C7 #12 H71 1 1 5 0 110.172 110.549 -0.377 0.002 0.636
C8 C7 #12 H72 1 1 5 0 113.007 110.549 2.458 0.083 0.636
H71 C7 #12 H72 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
C7 C8 #13 O3 1 1 6 0 106.250 108.133 -1.883 0.078 0.992
C7 C8 #13 H81 1 1 5 0 112.704 110.549 2.155 0.064 0.636
C7 C8 #13 H82 1 1 5 0 111.362 110.549 0.813 0.009 0.636
O3 C8 #13 H81 6 1 5 0 109.700 108.577 1.123 0.021 0.781
O3 C8 #13 H82 6 1 5 0 107.989 108.577 -0.588 0.006 0.781
H81 C8 #13 H82 5 1 5 0 108.710 108.836 -0.126 0.000 0.516
C5 O3 #14 C8 1 6 1 0 108.497 106.926 1.571 0.064 1.197
TOTAL ANGLE STRAIN ENERGY = 8.3304
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 0.682 0.024 0.012 0.300
C4 N1 #1 C1 2 10 3 0 121.385 0.682 0.023 0.012 0.300
C1 N1 #1 C5 3 10 1 0 116.716 -2.884 0.024 -0.059 0.340
C5 N1 #1 C1 1 10 3 0 116.716 -2.884 0.027 0.004 -0.021
C4 N1 #1 C5 2 10 1 0 121.871 2.955 0.023 0.051 0.300
C5 N1 #1 C4 1 10 2 0 121.871 2.955 0.027 0.060 0.300
N1 C1 #2 O1 10 3 7 0 124.011 -3.141 0.024 -0.067 0.353
O1 C1 #2 N1 7 3 10 0 124.011 -3.141 0.007 -0.041 0.771
N1 C1 #2 N2 10 3 10 0 115.815 0.892 0.024 0.056 1.050
N2 C1 #2 N1 10 3 10 0 115.815 0.892 0.004 0.009 1.050
O1 C1 #2 N2 7 3 10 0 120.171 -6.981 0.007 -0.092 0.771
N2 C1 #2 O1 10 3 7 0 120.171 -6.981 0.004 -0.025 0.353
C1 N2 #4 C2 3 10 3 0 126.366 6.092 0.004 -0.013 -0.219
C2 N2 #4 C1 3 10 3 0 126.366 6.092 0.001 -0.005 -0.219
C1 N2 #4 H2 3 10 28 0 116.669 -3.608 0.004 -0.005 0.137
H2 N2 #4 C1 28 10 3 0 116.669 -3.608 -0.007 0.004 0.066
C2 N2 #4 H2 3 10 28 0 116.929 -3.348 0.001 -0.002 0.137
H2 N2 #4 C2 28 10 3 0 116.929 -3.348 -0.007 0.004 0.066
N2 C2 #5 O2 10 3 7 0 122.332 -4.820 0.001 -0.006 0.353
O2 C2 #5 N2 7 3 10 0 122.332 -4.820 0.004 -0.033 0.771
N2 C2 #5 C3 10 3 2 1 114.799 3.078 0.001 0.006 0.600
C3 C2 #5 N2 2 3 10 1 114.799 3.078 0.006 0.014 0.298
O2 C2 #5 C3 7 3 2 1 122.867 0.244 0.004 0.002 0.794
C3 C2 #5 O2 2 3 7 1 122.867 0.244 0.006 0.001 0.214
C2 C3 #7 F1 3 2 11 1 117.707 4.831 0.006 0.022 0.300
F1 C3 #7 C2 11 2 3 1 117.707 4.831 -0.005 -0.017 0.300
C2 C3 #7 C4 3 2 2 2 119.820 8.523 0.006 0.014 0.112
C4 C3 #7 C2 2 2 3 2 119.820 8.523 -0.001 -0.003 0.155
F1 C3 #7 C4 11 2 2 0 122.472 3.372 -0.005 -0.012 0.300
C4 C3 #7 F1 2 2 11 0 122.472 3.372 -0.001 -0.002 0.300
N1 C4 #9 C3 10 2 2 0 121.786 0.958 0.023 0.016 0.300
C3 C4 #9 N1 2 2 10 0 121.786 0.958 -0.001 -0.001 0.300
N1 C4 #9 H4 10 2 5 0 118.194 3.335 0.023 0.057 0.300
H4 C4 #9 N1 5 2 10 0 118.194 3.335 0.002 0.001 0.100
C3 C4 #9 H4 2 2 5 0 120.020 -0.984 -0.001 0.000 0.207
H4 C4 #9 C3 5 2 2 0 120.020 -0.984 0.002 -0.001 0.157
N1 C5 #10 C6 10 1 1 0 112.889 2.929 0.027 0.067 0.338
C6 C5 #10 N1 1 1 10 0 112.889 2.929 0.019 0.027 0.187
N1 C5 #10 O3 10 1 6 0 110.621 2.053 0.027 0.041 0.300
O3 C5 #10 N1 6 1 10 0 110.621 2.053 0.022 0.035 0.300
N1 C5 #10 H5 10 1 5 0 108.198 0.552 0.027 0.010 0.261
H5 C5 #10 N1 5 1 10 0 108.198 0.552 0.003 0.000 0.043
C6 C5 #10 O3 1 1 6 0 106.862 -1.271 0.019 -0.011 0.173
O3 C5 #10 C6 6 1 1 0 106.862 -1.271 0.022 -0.030 0.417
C6 C5 #10 H5 1 1 5 0 110.294 -0.255 0.019 -0.003 0.227
H5 C5 #10 C6 5 1 1 0 110.294 -0.255 0.003 0.000 0.070
O3 C5 #10 H5 6 1 5 0 107.872 -0.705 0.022 -0.017 0.436
H5 C5 #10 O3 5 1 6 0 107.872 -0.705 0.003 0.000 0.013
C5 C6 #11 C7 1 1 1 0 102.890 -6.718 0.019 -0.067 0.206
C7 C6 #11 C5 1 1 1 0 102.890 -6.718 0.000 -0.001 0.206
C5 C6 #11 H61 1 1 5 0 114.544 3.995 0.019 0.044 0.227
H61 C6 #11 C5 5 1 1 0 114.544 3.995 0.001 0.001 0.070
C5 C6 #11 H62 1 1 5 0 109.310 -1.239 0.019 -0.014 0.227
H62 C6 #11 C5 5 1 1 0 109.310 -1.239 0.004 -0.001 0.070
C7 C6 #11 H61 1 1 5 0 113.137 2.588 0.000 0.000 0.227
H61 C6 #11 C7 5 1 1 0 113.137 2.588 0.001 0.000 0.070
C7 C6 #11 H62 1 1 5 0 108.988 -1.561 0.000 0.000 0.227
H62 C6 #11 C7 5 1 1 0 108.988 -1.561 0.004 -0.001 0.070
H61 C6 #11 H62 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
H62 C6 #11 H61 5 1 5 0 107.808 -1.028 0.004 -0.001 0.115
C6 C7 #12 C8 1 1 1 0 101.669 -7.939 0.000 -0.001 0.206
C8 C7 #12 C6 1 1 1 0 101.669 -7.939 0.002 -0.010 0.206
C6 C7 #12 H71 1 1 5 0 109.839 -0.710 0.000 0.000 0.227
H71 C7 #12 C6 5 1 1 0 109.839 -0.710 0.003 0.000 0.070
C6 C7 #12 H72 1 1 5 0 113.634 3.085 0.000 0.001 0.227
H72 C7 #12 C6 5 1 1 0 113.634 3.085 0.000 0.000 0.070
C8 C7 #12 H71 1 1 5 0 110.172 -0.377 0.002 -0.001 0.227
H71 C7 #12 C8 5 1 1 0 110.172 -0.377 0.003 0.000 0.070
C8 C7 #12 H72 1 1 5 0 113.007 2.458 0.002 0.003 0.227
H72 C7 #12 C8 5 1 1 0 113.007 2.458 0.000 0.000 0.070
H71 C7 #12 H72 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H72 C7 #12 H71 5 1 5 0 108.386 -0.450 0.000 0.000 0.115
C7 C8 #13 O3 1 1 6 0 106.250 -1.883 0.002 -0.002 0.173
O3 C8 #13 C7 6 1 1 0 106.250 -1.883 0.015 -0.030 0.417
C7 C8 #13 H81 1 1 5 0 112.704 2.155 0.002 0.003 0.227
H81 C8 #13 C7 5 1 1 0 112.704 2.155 0.000 0.000 0.070
C7 C8 #13 H82 1 1 5 0 111.362 0.813 0.002 0.001 0.227
H82 C8 #13 C7 5 1 1 0 111.362 0.813 0.002 0.000 0.070
O3 C8 #13 H81 6 1 5 0 109.700 1.123 0.015 0.019 0.436
H81 C8 #13 O3 5 1 6 0 109.700 1.123 0.000 0.000 0.013
O3 C8 #13 H82 6 1 5 0 107.989 -0.588 0.015 -0.010 0.436
H82 C8 #13 O3 5 1 6 0 107.989 -0.588 0.002 0.000 0.013
H81 C8 #13 H82 5 1 5 0 108.710 -0.126 0.000 0.000 0.115
H82 C8 #13 H81 5 1 5 0 108.710 -0.126 0.002 0.000 0.115
C5 O3 #14 C8 1 6 1 0 108.497 1.571 0.022 0.027 0.309
C8 O3 #14 C5 1 6 1 0 108.497 1.571 0.015 0.019 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0613
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C5 #10 3 10 2 1 -1.703 -0.001 -0.020
C1 N1 C5 C4 #9 3 10 1 2 1.627 -0.001 -0.020
C4 N1 C5 C1 #2 2 10 1 3 -1.712 -0.001 -0.020
N1 C1 O1 N2 #4 10 3 7 10 -0.541 0.001 0.113
N1 C1 N2 O1 #3 10 3 10 7 0.498 0.001 0.113
O1 C1 N2 N1 #1 7 3 10 10 -0.519 0.001 0.113
C1 N2 C2 H2 #15 3 10 3 28 2.045 -0.003 -0.030
C1 N2 H2 C2 #5 3 10 28 3 -1.842 -0.002 -0.030
C2 N2 H2 C1 #2 3 10 28 3 1.847 -0.002 -0.030
N2 C2 O2 C3 #7 10 3 7 2 -0.370 0.000 0.116
N2 C2 C3 O2 #6 10 3 2 7 0.344 0.000 0.116
O2 C2 C3 N2 #4 7 3 2 10 -0.372 0.000 0.116
C2 C3 F1 C4 #9 3 2 11 2 -0.287 0.000 0.020
C2 C3 C4 F1 #8 3 2 2 11 0.292 0.000 0.020
F1 C3 C4 C2 #5 11 2 2 3 -0.301 0.000 0.020
N1 C4 C3 H4 #16 10 2 2 5 0.253 0.000 0.020
N1 C4 H4 C3 #7 10 2 5 2 -0.244 0.000 0.020
C3 C4 H4 N1 #1 2 2 5 10 0.249 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0077
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 N2 #4 C2 10 3 10 3 0 -2.092 0.008 0.000 6.000 0.000
N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.804 0.000 0.000 3.495 1.291
N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.217 0.000 0.000 12.000 0.000
N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.871 0.000 0.000 12.000 0.000
N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.452 0.214 0.000 0.000 0.300
N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.753 0.271 0.000 0.000 0.427
N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.835 0.260 0.000 0.000 0.427
N1 C5 #10 O3 #14 C8 10 1 6 1 0 121.976 0.199 0.000 0.000 0.200
C1 N1 #1 C4 #9 C3 3 10 2 2 0 -0.809 0.001 0.000 6.000 0.000
C1 N1 #1 C4 #9 H4 3 10 2 5 0 179.479 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #10 C6 3 10 1 1 0 -78.483 0.256 -1.027 0.694 0.948
C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.828 0.210 0.000 0.000 1.000
C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.867 -1.148 -2.099 1.363 0.021
C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.056 -0.001 0.776 -0.585 -0.145
C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.537 0.004 0.000 6.000 0.000
O1 C1 #2 N1 #1 C4 7 3 10 2 0 -177.767 0.009 0.000 6.000 0.000
O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.326 -0.466 -0.319 6.294 -0.147
O1 C1 #2 N2 #4 C2 7 3 10 3 0 177.332 -0.002 0.776 -0.585 -0.145
O1 C1 #2 N2 #4 H2 7 3 10 28 0 -0.380 0.981 1.435 4.975 -0.454
N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.632 0.005 0.000 6.000 0.000
N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.725 0.000 0.000 6.000 0.000
N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.814 0.000 0.000 2.500 0.000
N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.516 0.475 0.095 1.583 0.380
C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.925 0.000 0.000 12.000 0.000
O2 C2 #5 N2 #4 H2 7 3 10 28 0 -0.349 0.981 1.435 4.975 -0.454
O2 C2 #5 C3 #7 F1 7 3 2 11 1 -0.596 0.000 0.000 2.500 0.000
O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.074 0.001 0.362 1.978 0.000
C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.244 0.001 -0.287 7.142 0.120
C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.803 0.003 0.000 6.000 0.000
F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.422 0.001 0.000 12.000 0.000
C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.600 0.222 0.000 0.000 0.300
C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.089 0.224 0.000 0.000 0.300
C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.049 0.238 0.000 0.000 0.300
C5 N1 #1 C4 #9 H4 1 10 2 5 0 1.484 0.004 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 1 1 1 1 5 -34.994 0.369 0.144 -0.547 1.126
C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.676 -0.175 0.639 -0.630 0.264
C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.730 0.014 0.639 -0.630 0.264
C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.647 -0.391 0.000 0.243 -0.596
C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.746 0.543 0.571 0.319 0.570
C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.927 0.959 0.571 0.319 0.570
C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.274 -0.595 0.000 0.243 -0.596
C6 C7 #12 C8 #13 O3 1 1 1 6 5 35.611 0.019 0.000 0.000 0.054
C6 C7 #12 C8 #13 H81 1 1 1 5 0 155.781 0.015 0.639 -0.630 0.264
C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.739 -0.175 0.639 -0.630 0.264
C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.380 0.036 0.000 0.000 0.054
C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.380 0.013 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.132 0.012 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.951 -0.173 0.639 -0.630 0.264
C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.864 0.953 0.571 0.319 0.570
O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.585 0.435 -0.654 1.072 0.279
O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.333 0.913 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.816 0.740 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.781 0.213 -0.654 1.072 0.279
H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.415 -1.034 0.284 -1.386 0.314
H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.666 0.230 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.463 -0.323 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H72 5 1 1 5 0 79.131 -1.096 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H71 5 1 1 5 0 -162.380 -0.058 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.786 -0.269 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.354 -0.222 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.835 -0.062 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.050 -1.104 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.431 -0.257 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.4849
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.119 16.716 38.074 -21.358 -98.837 0.002
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #1 2.796 2.105 3.377 -1.273 -25.267 3.938 0.070
C2 #5 O1 #3 3.542 -0.052 0.147 -0.199 -24.329 3.776 0.066
O2 #6 N1 #1 4.022 -0.058 0.025 -0.083 21.806 3.717 0.070
O2 #6 C1 #2 3.556 -0.054 0.140 -0.194 -27.161 3.776 0.066
C3 #7 C1 #2 2.813 2.894 4.405 -1.511 9.839 4.095 0.067
C3 #7 O1 #3 4.041 -0.058 0.041 -0.099 -7.584 3.916 0.061
F1 #8 N1 #1 3.619 -0.055 0.046 -0.101 4.761 3.568 0.055
F1 #8 N2 #4 3.617 -0.055 0.046 -0.101 4.975 3.568 0.055
F1 #8 O2 #6 2.769 0.140 0.564 -0.424 7.528 3.287 0.070
C4 #9 O1 #3 3.562 -0.027 0.199 -0.226 1.611 3.916 0.061
C4 #9 N2 #4 2.713 3.826 5.638 -1.812 1.811 4.055 0.068
C4 #9 O2 #6 3.553 -0.024 0.205 -0.230 1.615 3.916 0.061
C5 #10 O1 #3 2.753 1.346 2.324 -0.978 -29.380 3.747 0.067
C5 #10 N2 #4 3.671 -0.056 0.157 -0.212 -19.024 3.914 0.070
C5 #10 C2 #5 4.258 -0.058 0.027 -0.084 27.525 3.961 0.068
C5 #10 C3 #7 3.716 -0.032 0.211 -0.243 6.287 4.075 0.067
C6 #11 C1 #2 3.167 0.408 0.987 -0.579 0.000 3.961 0.068
C6 #11 O1 #3 3.219 0.072 0.430 -0.357 0.000 3.747 0.067
C6 #11 N2 #4 4.384 -0.050 0.016 -0.066 0.000 3.914 0.070
C6 #11 C3 #7 4.563 -0.048 0.015 -0.063 0.000 4.075 0.067
C6 #11 C4 #9 3.419 0.149 0.566 -0.417 0.000 4.075 0.067
C7 #12 N1 #1 3.237 0.219 0.699 -0.480 0.000 3.914 0.070
C7 #12 C1 #2 4.259 -0.058 0.026 -0.084 0.000 3.961 0.068
C7 #12 C4 #9 3.627 -0.001 0.283 -0.284 0.000 4.075 0.067
C8 #13 N1 #1 3.391 0.054 0.409 -0.355 -9.506 3.914 0.070
C8 #13 C4 #9 3.637 -0.006 0.273 -0.279 -1.034 4.075 0.067
O3 #14 C1 #2 3.646 -0.063 0.113 -0.176 -26.038 3.799 0.067
O3 #14 C3 #7 4.064 -0.060 0.042 -0.102 -7.409 3.936 0.063
O3 #14 C4 #9 2.742 2.332 3.624 -1.292 2.048 3.936 0.063
H2 #15 O1 #3 2.448 -0.019 0.018 -0.037 -21.024 2.443 0.019
H2 #15 O2 #6 2.486 -0.019 0.015 -0.034 -20.710 2.443 0.019
H2 #15 C3 #7 3.314 -0.031 0.044 -0.074 4.490 3.403 0.031
H4 #16 C1 #2 3.388 -0.020 0.066 -0.087 7.498 3.633 0.027
H4 #16 N2 #4 3.797 -0.026 0.013 -0.039 -6.345 3.563 0.030
H4 #16 C2 #5 3.423 -0.023 0.058 -0.081 6.621 3.633 0.027
H4 #16 F1 #8 2.605 0.019 0.212 -0.192 -2.104 2.981 0.040
H4 #16 C5 #10 2.685 0.468 0.842 -0.374 7.924 3.599 0.028
H4 #16 C6 #11 3.545 -0.028 0.034 -0.062 0.000 3.599 0.028
H4 #16 C7 #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028
H4 #16 C8 #13 3.065 0.041 0.201 -0.160 4.478 3.599 0.028
H4 #16 O3 #14 2.362 1.059 1.701 -0.642 -11.563 3.325 0.035
H5 #17 C1 #2 2.584 0.815 1.312 -0.496 0.000 3.633 0.027
H5 #17 O1 #3 2.516 0.415 0.818 -0.403 0.000 3.280 0.036
H5 #17 C4 #9 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H5 #17 C7 #12 3.253 -0.009 0.099 -0.108 0.000 3.599 0.028
H5 #17 C8 #13 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H61 #18 N1 #1 2.622 0.589 1.021 -0.432 0.000 3.563 0.030
H61 #18 C1 #2 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H61 #18 O1 #3 2.896 0.007 0.170 -0.163 0.000 3.280 0.036
H61 #18 C4 #9 3.559 -0.020 0.055 -0.075 0.000 3.793 0.025
H61 #18 C8 #13 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #18 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #18 H5 #17 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022
H62 #19 N1 #1 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030
H62 #19 C1 #2 3.848 -0.025 0.013 -0.038 0.000 3.633 0.027
H62 #19 O1 #3 3.578 -0.029 0.012 -0.041 0.000 3.280 0.036
H62 #19 C8 #13 2.738 0.362 0.692 -0.330 0.000 3.599 0.028
H62 #19 O3 #14 2.901 0.019 0.190 -0.172 0.000 3.325 0.035
H62 #19 H5 #17 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H71 #20 N1 #1 3.159 0.002 0.133 -0.130 0.000 3.563 0.030
H71 #20 C4 #9 3.194 0.050 0.200 -0.150 0.000 3.793 0.025
H71 #20 C5 #10 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H71 #20 O3 #14 2.782 0.084 0.309 -0.225 0.000 3.325 0.035
H71 #20 H4 #16 2.866 -0.021 0.034 -0.054 0.000 2.970 0.022
H71 #20 H61 #18 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H71 #20 H62 #19 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H72 #21 C5 #10 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H72 #21 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H72 #21 H61 #18 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H72 #21 H62 #19 2.411 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 C4 #9 3.872 -0.024 0.019 -0.043 0.000 3.793 0.025
H81 #22 C5 #10 3.209 -0.002 0.117 -0.119 0.000 3.599 0.028
H81 #22 C6 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H81 #22 H4 #16 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #22 H71 #20 2.410 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 H72 #21 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H82 #23 C5 #10 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H82 #23 C6 #11 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #23 H62 #19 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H82 #23 H71 #20 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #23 H72 #21 2.439 0.078 0.233 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DINITROBENZOIC ACID 981051406
New Structure Name/Conformational Index: BIPJUF10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 COO O1 #8 OC=O
O2 #9 O=CO N1 #10 NO2 O3 #11 O2N O4 #12 O2N
N2 #13 NO2 O5 #14 O2N O6 #15 O2N H1 #16 HOCO
H31 #17 HC H51 #18 HC H61 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 6
O2 #9 7 N1 #10 45 O3 #11 32 O4 #12 32
N2 #13 45 O5 #14 32 O6 #15 32 H1 #16 24
H31 #17 5 H51 #18 5 H61 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 N1 #10 0.000 O3 #11 0.000 O4 #12 0.000
N2 #13 0.000 O5 #14 0.000 O6 #15 0.000 H1 #16 0.000
H31 #17 0.000 H51 #18 0.000 H61 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.086 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.634 O1 #8 -0.650
O2 #9 -0.570 N1 #10 0.907 O3 #11 -0.520 O4 #12 -0.520
N2 #13 0.907 O5 #14 -0.520 O6 #15 -0.520 H1 #16 0.500
H31 #17 0.150 H51 #18 0.150 H61 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.27499
Bond Stretching 2.67381
Angle Bending 9.34392
Out-of-Plane Bending 0.30314
Stretch-Bend 1.30502
Bond Torsion
Rotatable Bonds 9.63328
Ring Bonds 0.25408
Total Torsion 9.88736
Nonbonded
vdW Repulsion 52.60288
vdW Attraction -24.82271
Net vdW 27.78016
Electrostatic -18.01842
RMS gradient = 3.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573
C1 #1 C6 #6 37 37 0 1.403 1.374 0.029 0.321 5.573
C1 #1 C7 #7 37 3 1 1.474 1.457 0.017 0.093 4.488
C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.330 5.573
C2 #2 N1 #10 37 45 0 1.450 1.431 0.019 0.116 4.705
C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.267 5.573
C3 #3 H31 #17 37 5 0 1.090 1.084 0.006 0.012 5.306
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.331 5.573
C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.470 4.705
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.264 5.573
C5 #5 H51 #18 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 H61 #19 37 5 0 1.091 1.084 0.007 0.016 5.306
C7 #7 O1 #8 3 6 0 1.340 1.355 -0.015 0.092 5.801
C7 #7 O2 #9 3 7 0 1.214 1.222 -0.008 0.055 12.950
O1 #8 H1 #16 6 24 0 0.983 0.981 0.002 0.001 7.403
N1 #10 O3 #11 45 32 0 1.237 1.233 0.004 0.013 9.420
N1 #10 O4 #12 45 32 0 1.238 1.233 0.005 0.015 9.420
N2 #13 O5 #14 45 32 0 1.238 1.233 0.005 0.016 9.420
N2 #13 O6 #15 45 32 0 1.238 1.233 0.005 0.016 9.420
TOTAL BOND STRAIN ENERGY = 2.6738
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 119.977 -1.070 0.017 0.669
C2 C1 #1 C7 37 37 3 1 123.865 114.475 9.390 1.441 0.798
C6 C1 #1 C7 37 37 3 1 117.220 114.475 2.745 0.129 0.798
C1 C2 #2 C3 37 37 37 0 121.629 119.977 1.652 0.040 0.669
C1 C2 #2 N1 37 37 45 0 120.688 112.337 8.351 1.604 1.114
C3 C2 #2 N1 37 37 45 0 117.595 112.337 5.258 0.650 1.114
C2 C3 #3 C4 37 37 37 0 118.609 119.977 -1.368 0.028 0.669
C2 C3 #3 H31 37 37 5 0 120.193 120.571 -0.378 0.002 0.563
C4 C3 #3 H31 37 37 5 0 121.193 120.571 0.622 0.005 0.563
C3 C4 #4 C5 37 37 37 0 120.631 119.977 0.654 0.006 0.669
C3 C4 #4 N2 37 37 45 0 119.705 112.337 7.368 1.258 1.114
C5 C4 #4 N2 37 37 45 0 119.660 112.337 7.323 1.243 1.114
C4 C5 #5 C6 37 37 37 0 119.811 119.977 -0.166 0.000 0.669
C4 C5 #5 H51 37 37 5 0 121.228 120.571 0.657 0.005 0.563
C6 C5 #5 H51 37 37 5 0 118.961 120.571 -1.610 0.032 0.563
C1 C6 #6 C5 37 37 37 0 120.391 119.977 0.414 0.003 0.669
C1 C6 #6 H61 37 37 5 0 120.138 120.571 -0.433 0.002 0.563
C5 C6 #6 H61 37 37 5 0 119.468 120.571 -1.103 0.015 0.563
C1 C7 #7 O1 37 3 6 1 111.264 102.881 8.383 1.172 0.808
C1 C7 #7 O2 37 3 7 1 125.639 119.968 5.671 0.497 0.734
O1 C7 #7 O2 6 3 7 0 122.869 124.425 -1.556 0.062 1.155
C7 O1 #8 H1 3 6 24 0 105.105 111.948 -6.843 0.627 0.583
C2 N1 #10 O3 37 45 32 0 116.877 117.857 -0.980 0.028 1.298
C2 N1 #10 O4 37 45 32 0 117.001 117.857 -0.856 0.021 1.298
O3 N1 #10 O4 32 45 32 0 126.029 128.036 -2.007 0.131 1.467
C4 N2 #13 O5 37 45 32 0 117.456 117.857 -0.401 0.005 1.298
C4 N2 #13 O6 37 45 32 0 117.627 117.857 -0.230 0.002 1.298
O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467
TOTAL ANGLE STRAIN ENERGY = 9.3439
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 -1.070 0.025 0.027 -0.411
C6 C1 #1 C2 37 37 37 0 118.907 -1.070 0.029 0.032 -0.411
C2 C1 #1 C7 37 37 3 1 123.865 9.390 0.025 0.126 0.217
C7 C1 #1 C2 3 37 37 1 123.865 9.390 0.017 0.073 0.179
C6 C1 #1 C7 37 37 3 1 117.220 2.745 0.029 0.044 0.217
C7 C1 #1 C6 3 37 37 1 117.220 2.745 0.017 0.021 0.179
C1 C2 #2 C3 37 37 37 0 121.629 1.652 0.025 -0.042 -0.411
C3 C2 #2 C1 37 37 37 0 121.629 1.652 0.030 -0.050 -0.411
C1 C2 #2 N1 37 37 45 0 120.688 8.351 0.025 0.155 0.300
N1 C2 #2 C1 45 37 37 0 120.688 8.351 0.019 0.119 0.300
C3 C2 #2 N1 37 37 45 0 117.595 5.258 0.030 0.117 0.300
N1 C2 #2 C3 45 37 37 0 117.595 5.258 0.019 0.075 0.300
C2 C3 #3 C4 37 37 37 0 118.609 -1.368 0.030 0.042 -0.411
C4 C3 #3 C2 37 37 37 0 118.609 -1.368 0.027 0.037 -0.411
C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.030 -0.007 0.250
H31 C3 #3 C2 5 37 37 0 120.193 -0.378 0.006 -0.001 0.279
C4 C3 #3 H31 37 37 5 0 121.193 0.622 0.027 0.010 0.250
H31 C3 #3 C4 5 37 37 0 121.193 0.622 0.006 0.002 0.279
C3 C4 #4 C5 37 37 37 0 120.631 0.654 0.027 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.631 0.654 0.030 -0.020 -0.411
C3 C4 #4 N2 37 37 45 0 119.705 7.368 0.027 0.147 0.300
N2 C4 #4 C3 45 37 37 0 119.705 7.368 0.039 0.215 0.300
C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.163 0.300
N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.214 0.300
C4 C5 #5 C6 37 37 37 0 119.811 -0.166 0.030 0.005 -0.411
C6 C5 #5 C4 37 37 37 0 119.811 -0.166 0.026 0.005 -0.411
C4 C5 #5 H51 37 37 5 0 121.228 0.657 0.030 0.012 0.250
H51 C5 #5 C4 5 37 37 0 121.228 0.657 0.006 0.003 0.279
C6 C5 #5 H51 37 37 5 0 118.961 -1.610 0.026 -0.027 0.250
H51 C5 #5 C6 5 37 37 0 118.961 -1.610 0.006 -0.007 0.279
C1 C6 #6 C5 37 37 37 0 120.391 0.414 0.029 -0.012 -0.411
C5 C6 #6 C1 37 37 37 0 120.391 0.414 0.026 -0.011 -0.411
C1 C6 #6 H61 37 37 5 0 120.138 -0.433 0.029 -0.008 0.250
H61 C6 #6 C1 5 37 37 0 120.138 -0.433 0.007 -0.002 0.279
C5 C6 #6 H61 37 37 5 0 119.468 -1.103 0.026 -0.018 0.250
H61 C6 #6 C5 5 37 37 0 119.468 -1.103 0.007 -0.005 0.279
C1 C7 #7 O1 37 3 6 2 111.264 8.383 0.017 0.064 0.175
O1 C7 #7 C1 6 3 37 2 111.264 8.383 -0.015 -0.108 0.350
C1 C7 #7 O2 37 3 7 2 125.639 5.671 0.017 0.002 0.007
O2 C7 #7 C1 7 3 37 2 125.639 5.671 -0.008 -0.077 0.707
O1 C7 #7 O2 6 3 7 0 122.869 -1.556 -0.015 0.028 0.494
O2 C7 #7 O1 7 3 6 0 122.869 -1.556 -0.008 0.017 0.578
C7 O1 #8 H1 3 6 24 0 105.105 -6.843 -0.015 0.054 0.215
H1 O1 #8 C7 24 6 3 0 105.105 -6.843 0.002 -0.002 0.064
C2 N1 #10 O3 37 45 32 0 116.877 -0.980 0.019 -0.014 0.300
O3 N1 #10 C2 32 45 37 0 116.877 -0.980 0.004 -0.003 0.300
C2 N1 #10 O4 37 45 32 0 117.001 -0.856 0.019 -0.012 0.300
O4 N1 #10 C2 32 45 37 0 117.001 -0.856 0.005 -0.003 0.300
O3 N1 #10 O4 32 45 32 0 126.029 -2.007 0.004 -0.007 0.300
O4 N1 #10 O3 32 45 32 0 126.029 -2.007 0.005 -0.007 0.300
C4 N2 #13 O5 37 45 32 0 117.456 -0.401 0.039 -0.012 0.300
O5 N2 #13 C4 32 45 37 0 117.456 -0.401 0.005 -0.001 0.300
C4 N2 #13 O6 37 45 32 0 117.627 -0.230 0.039 -0.007 0.300
O6 N2 #13 C4 32 45 37 0 117.627 -0.230 0.005 -0.001 0.300
O5 N2 #13 O6 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
O6 N2 #13 O5 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3050
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #7 37 37 37 3 -0.861 0.000 0.027
C2 C1 C7 C6 #6 37 37 3 37 0.908 0.000 0.027
C6 C1 C7 C2 #2 37 37 3 37 -0.848 0.000 0.027
C1 C2 C3 N1 #10 37 37 37 45 -3.015 0.007 0.035
C1 C2 N1 C3 #3 37 37 45 37 2.986 0.007 0.035
C3 C2 N1 C1 #1 37 37 45 37 -2.897 0.006 0.035
C2 C3 C4 H31 #17 37 37 37 5 -0.663 0.000 0.015
C2 C3 H31 C4 #4 37 37 5 37 0.674 0.000 0.015
C4 C3 H31 C2 #2 37 37 5 37 -0.681 0.000 0.015
C3 C4 C5 N2 #13 37 37 37 45 -0.547 0.000 0.035
C3 C4 N2 C5 #5 37 37 45 37 0.542 0.000 0.035
C5 C4 N2 C3 #3 37 37 45 37 -0.541 0.000 0.035
C4 C5 C6 H51 #18 37 37 37 5 0.082 0.000 0.015
C4 C5 H51 C6 #6 37 37 5 37 -0.084 0.000 0.015
C6 C5 H51 C4 #4 37 37 5 37 0.082 0.000 0.015
C1 C6 C5 H61 #19 37 37 37 5 -0.558 0.000 0.015
C1 C6 H61 C5 #5 37 37 5 37 0.556 0.000 0.015
C5 C6 H61 C1 #1 37 37 5 37 -0.552 0.000 0.015
C1 C7 O1 O2 #9 37 3 6 7 4.375 0.053 0.127
C1 C7 O2 O1 #8 37 3 7 6 -5.018 0.070 0.127
O1 C7 O2 C1 #1 6 3 7 37 4.855 0.066 0.127
C2 N1 O3 O4 #12 37 45 32 32 -2.933 0.028 0.150
C2 N1 O4 O3 #11 37 45 32 32 2.936 0.028 0.150
O3 N1 O4 C2 #2 32 45 32 37 -3.235 0.034 0.150
C4 N2 O5 O6 #15 37 45 32 32 0.000 0.000 0.150
C4 N2 O6 O5 #14 37 45 32 32 0.000 0.000 0.150
O5 N2 O6 C4 #4 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3031
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.777 0.001 0.000 7.000 0.000
C1 C2 #2 C3 #3 H31 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.677 1.128 0.000 1.800 0.000
C1 C2 #2 N1 #10 O4 37 37 45 32 0 -55.615 1.226 0.000 1.800 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.275 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H51 37 37 37 5 0 179.631 0.000 0.000 7.000 0.000
C1 C7 #7 O1 #8 H1 37 3 6 24 2 -179.362 0.000 0.000 3.892 -0.094
C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.404 0.004 0.000 7.000 0.000
C2 C1 #1 C6 #6 H61 37 37 37 5 0 -179.241 0.001 0.000 7.000 0.000
C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.655 0.740 0.000 1.743 0.000
C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.731 0.752 0.000 2.256 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.392 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.763 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.671 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.292 0.016 0.000 7.000 0.000
C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.692 1.228 0.000 1.800 0.000
C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.016 1.322 0.000 1.800 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000
C3 C4 #4 C5 #5 H51 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000
C3 C4 #4 N2 #13 O5 37 37 45 32 0 -3.692 0.007 0.000 1.800 0.000
C3 C4 #4 N2 #13 O6 37 37 45 32 0 176.347 0.007 0.000 1.800 0.000
C4 C3 #3 C2 #2 N1 37 37 37 45 0 -175.820 0.037 0.000 7.000 0.000
C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.634 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H31 37 37 37 5 0 -178.832 0.003 0.000 7.000 0.000
C5 C4 #4 N2 #13 O5 37 37 45 32 0 175.685 0.010 0.000 1.800 0.000
C5 C4 #4 N2 #13 O6 37 37 45 32 0 -4.276 0.010 0.000 1.800 0.000
C5 C6 #6 C1 #1 C7 37 37 37 3 0 -177.627 0.012 0.000 7.000 0.000
C6 C1 #1 C2 #2 N1 37 37 37 45 0 174.822 0.057 0.000 7.000 0.000
C6 C1 #1 C7 #7 O1 37 37 3 6 1 138.324 0.771 0.000 1.743 0.000
C6 C1 #1 C7 #7 O2 37 37 3 7 1 -36.290 0.790 0.000 2.256 0.000
C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.991 0.000 0.000 7.000 0.000
C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.215 0.082 0.000 7.000 0.000
C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.728 0.006 0.000 7.000 0.000
O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.573 1.641 1.662 6.152 -0.058
N1 C2 #2 C3 #3 H31 45 37 37 5 0 3.413 0.025 0.000 7.000 0.000
N2 C4 #4 C3 #3 H31 45 37 37 5 0 0.538 0.001 0.000 7.000 0.000
N2 C4 #4 C5 #5 H51 45 37 37 5 0 0.087 0.000 0.000 7.000 0.000
H51 C5 #5 C6 #6 H61 5 37 37 5 0 0.272 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.8874
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.395 27.780 52.603 -24.823 -18.018 9.633
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.808 3.782 5.580 -1.798 0.999 4.193 0.068
C5 #5 C2 #2 2.788 4.056 5.937 -1.881 -1.751 4.193 0.068
C6 #6 C3 #3 2.813 3.712 5.487 -1.776 1.957 4.193 0.068
C7 #7 C3 #3 3.820 -0.050 0.161 -0.211 -6.119 4.095 0.067
C7 #7 C4 #4 4.280 -0.062 0.038 -0.100 6.464 4.095 0.067
C7 #7 C5 #5 3.755 -0.037 0.198 -0.235 -6.222 4.095 0.067
O1 #8 C2 #2 2.866 1.413 2.388 -0.975 -7.383 3.936 0.063
O1 #8 C3 #3 4.213 -0.054 0.026 -0.080 7.595 3.936 0.063
O1 #8 C6 #6 3.495 0.002 0.274 -0.272 6.849 3.936 0.063
O2 #9 C2 #2 3.600 -0.036 0.174 -0.211 -5.172 3.916 0.061
O2 #9 C5 #5 4.301 -0.048 0.018 -0.066 6.525 3.916 0.061
O2 #9 C6 #6 2.919 1.028 1.844 -0.816 7.173 3.916 0.061
N1 #10 C4 #4 3.722 -0.024 0.242 -0.266 7.965 4.115 0.069
N1 #10 C5 #5 4.235 -0.067 0.048 -0.115 -10.543 4.115 0.069
N1 #10 C6 #6 3.748 -0.032 0.223 -0.255 -8.921 4.115 0.069
N1 #10 C7 #7 2.963 1.302 2.286 -0.984 47.513 4.006 0.070
N1 #10 O1 #8 2.777 1.616 2.708 -1.093 -69.242 3.827 0.069
N1 #10 O2 #9 4.049 -0.059 0.030 -0.089 -41.885 3.805 0.067
O3 #11 C1 #1 3.421 0.054 0.384 -0.331 -3.216 3.955 0.064
O3 #11 C3 #3 2.879 1.457 2.459 -1.003 6.632 3.955 0.064
O3 #11 C4 #4 4.229 -0.056 0.027 -0.083 -5.368 3.955 0.064
O3 #11 C7 #7 3.900 -0.067 0.053 -0.120 -27.704 3.823 0.068
O3 #11 O1 #8 3.381 -0.063 0.162 -0.225 32.710 3.590 0.076
O4 #12 C1 #1 2.931 1.168 2.062 -0.894 -3.744 3.955 0.064
O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.703 3.955 0.064
O4 #12 C4 #4 4.538 -0.041 0.011 -0.052 -5.006 3.955 0.064
O4 #12 C6 #6 4.235 -0.056 0.027 -0.082 6.045 3.955 0.064
O4 #12 C7 #7 3.021 0.497 1.125 -0.628 -35.633 3.823 0.068
O4 #12 O1 #8 2.938 0.297 0.856 -0.560 37.564 3.590 0.076
O4 #12 O2 #9 3.859 -0.063 0.027 -0.089 25.182 3.559 0.076
N2 #13 C1 #1 4.278 -0.065 0.042 -0.107 5.999 4.115 0.069
N2 #13 C2 #2 3.760 -0.035 0.214 -0.249 7.885 4.115 0.069
N2 #13 C6 #6 3.769 -0.037 0.208 -0.246 -8.873 4.115 0.069
O5 #14 C2 #2 4.139 -0.060 0.036 -0.095 -5.482 3.955 0.064
O5 #14 C3 #3 2.738 2.562 3.944 -1.381 6.968 3.955 0.064
O5 #14 C5 #5 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O6 #15 C3 #3 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O6 #15 C5 #5 2.742 2.519 3.886 -1.367 6.957 3.955 0.064
O6 #15 C6 #6 4.141 -0.060 0.036 -0.095 6.180 3.955 0.064
H1 #16 C1 #1 3.152 -0.021 0.082 -0.103 3.352 3.403 0.031
H1 #16 O2 #9 2.258 -0.012 0.051 -0.064 -30.754 2.443 0.019
H1 #16 N1 #10 3.602 -0.028 0.012 -0.040 41.235 3.321 0.034
H31 #17 C1 #1 3.429 -0.008 0.087 -0.095 0.926 3.793 0.025
H31 #17 C5 #5 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H31 #17 C6 #6 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H31 #17 N1 #10 2.646 0.696 1.153 -0.457 12.567 3.667 0.028
H31 #17 O3 #11 2.728 0.164 0.435 -0.271 -9.325 3.368 0.034
H31 #17 O4 #12 3.579 -0.031 0.016 -0.046 -7.137 3.368 0.034
H31 #17 N2 #13 2.715 0.510 0.898 -0.388 12.254 3.667 0.028
H31 #17 O5 #14 2.452 0.778 1.314 -0.536 -10.351 3.368 0.034
H51 #18 C1 #1 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025
H51 #18 C2 #2 3.878 -0.024 0.019 -0.043 1.687 3.793 0.025
H51 #18 C3 #3 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H51 #18 N2 #13 2.718 0.503 0.888 -0.385 12.241 3.667 0.028
H51 #18 O6 #15 2.459 0.754 1.282 -0.528 -10.325 3.368 0.034
H61 #19 C2 #2 3.406 -0.005 0.094 -0.099 1.438 3.793 0.025
H61 #19 C3 #3 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H61 #19 C4 #4 3.411 -0.006 0.092 -0.098 1.435 3.793 0.025
H61 #19 C7 #7 2.651 0.605 1.026 -0.422 8.767 3.633 0.027
H61 #19 O2 #9 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036
H61 #19 H51 #18 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-BIPYRIDINIUM DICHLORIDE 981051406
New Structure Name/Conformational Index: BIPYCL01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C1 #2 CB C2 #3 CB C3 #4 CB
C4 #5 CB C5 #6 CB N2 #7 NPD+ C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
H1 #13 HPD+ H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HPD+ H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C1 #2 37 C2 #3 37 C3 #4 37
C4 #5 37 C5 #6 37 N2 #7 58 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
H1 #13 36 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 36 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N2 #7 1.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C1 #2 0.361 C2 #3 -0.150 C3 #4 -0.150
C4 #5 -0.150 C5 #6 0.211 N2 #7 -0.179 C6 #8 0.361
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.211
H1 #13 0.457 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.457 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 148.41424
Bond Stretching 3.00063
Angle Bending 2.45222
Out-of-Plane Bending 0.00900
Stretch-Bend 0.74523
Bond Torsion
Rotatable Bonds 3.57444
Ring Bonds 0.08913
Total Torsion 3.66357
Nonbonded
vdW Repulsion 46.92014
vdW Attraction -21.31228
Net vdW 25.60786
Electrostatic 112.93574
RMS gradient = 3.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 58 37 0 1.356 1.326 0.030 0.447 7.432
N1 #1 C5 #6 58 37 0 1.348 1.326 0.022 0.240 7.432
N1 #1 H1 #13 58 36 0 1.023 1.019 0.004 0.009 6.610
C1 #2 C2 #3 37 37 0 1.402 1.374 0.028 0.300 5.573
C1 #2 C6 #8 37 37 1 1.467 1.436 0.031 0.331 5.178
C2 #3 C3 #4 37 37 0 1.393 1.374 0.019 0.138 5.573
C2 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #4 C4 #5 37 37 0 1.389 1.374 0.015 0.088 5.573
C3 #4 H3 #15 37 5 0 1.092 1.084 0.008 0.024 5.306
C4 #5 C5 #6 37 37 0 1.386 1.374 0.012 0.059 5.573
C4 #5 H4 #16 37 5 0 1.090 1.084 0.006 0.014 5.306
C5 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
N2 #7 C6 #8 58 37 0 1.356 1.326 0.030 0.449 7.432
N2 #7 C10 #12 58 37 0 1.348 1.326 0.022 0.239 7.432
N2 #7 H6 #18 58 36 0 1.023 1.019 0.004 0.009 6.610
C6 #8 C7 #9 37 37 0 1.402 1.374 0.028 0.299 5.573
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.138 5.573
C7 #9 H7 #19 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #10 C9 #11 37 37 0 1.389 1.374 0.015 0.088 5.573
C8 #10 H8 #20 37 5 0 1.092 1.084 0.008 0.024 5.306
C9 #11 C10 #12 37 37 0 1.386 1.374 0.012 0.060 5.573
C9 #11 H9 #21 37 5 0 1.090 1.084 0.006 0.014 5.306
C10 #12 H10 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 3.0006
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 122.710 -0.032 0.000 0.996
C1 N1 #1 H1 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C5 N1 #1 H1 37 58 36 0 116.300 118.713 -2.413 0.084 0.650
N1 C1 #2 C2 58 37 37 0 118.581 120.052 -1.471 0.049 1.014
N1 C1 #2 C6 58 37 37 1 116.964 112.251 4.713 0.531 1.127
C2 C1 #2 C6 37 37 37 1 124.455 122.227 2.228 0.093 0.864
C1 C2 #3 C3 37 37 37 0 119.682 119.977 -0.295 0.001 0.669
C1 C2 #3 H2 37 37 5 0 122.099 120.571 1.528 0.028 0.563
C3 C2 #3 H2 37 37 5 0 118.186 120.571 -2.385 0.071 0.563
C2 C3 #4 C4 37 37 37 0 119.742 119.977 -0.235 0.001 0.669
C2 C3 #4 H3 37 37 5 0 120.523 120.571 -0.048 0.000 0.563
C4 C3 #4 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C3 C4 #5 C5 37 37 37 0 119.176 119.977 -0.801 0.009 0.669
C3 C4 #5 H4 37 37 5 0 120.329 120.571 -0.242 0.001 0.563
C5 C4 #5 H4 37 37 5 0 120.494 120.571 -0.077 0.000 0.563
N1 C5 #6 C4 58 37 37 0 120.140 120.052 0.088 0.000 1.014
N1 C5 #6 H5 58 37 5 0 117.147 113.316 3.831 0.219 0.699
C4 C5 #6 H5 37 37 5 0 122.713 120.571 2.142 0.056 0.563
C6 N2 #7 C10 37 58 37 0 122.675 122.710 -0.035 0.000 0.996
C6 N2 #7 H6 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C10 N2 #7 H6 37 58 36 0 116.303 118.713 -2.410 0.084 0.650
C1 C6 #8 N2 37 37 58 1 116.964 112.251 4.713 0.531 1.127
C1 C6 #8 C7 37 37 37 1 124.453 122.227 2.226 0.092 0.864
N2 C6 #8 C7 58 37 37 0 118.583 120.052 -1.469 0.048 1.014
C6 C7 #9 C8 37 37 37 0 119.680 119.977 -0.297 0.001 0.669
C6 C7 #9 H7 37 37 5 0 122.097 120.571 1.526 0.028 0.563
C8 C7 #9 H7 37 37 5 0 118.189 120.571 -2.382 0.071 0.563
C7 C8 #10 C9 37 37 37 0 119.745 119.977 -0.232 0.001 0.669
C7 C8 #10 H8 37 37 5 0 120.522 120.571 -0.049 0.000 0.563
C9 C8 #10 H8 37 37 5 0 119.728 120.571 -0.843 0.009 0.563
C8 C9 #11 C10 37 37 37 0 119.173 119.977 -0.804 0.010 0.669
C8 C9 #11 H9 37 37 5 0 120.333 120.571 -0.238 0.001 0.563
C10 C9 #11 H9 37 37 5 0 120.493 120.571 -0.078 0.000 0.563
N2 C10 #12 C9 58 37 37 0 120.143 120.052 0.091 0.000 1.014
N2 C10 #12 H10 58 37 5 0 117.142 113.316 3.826 0.218 0.699
C9 C10 #12 H10 37 37 5 0 122.715 120.571 2.144 0.056 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4522
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 -0.032 0.030 -0.001 0.300
C5 N1 #1 C1 37 58 37 0 122.678 -0.032 0.022 -0.001 0.300
C1 N1 #1 H1 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H1 N1 #1 C1 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C5 N1 #1 H1 37 58 36 0 116.300 -2.413 0.022 -0.039 0.300
H1 N1 #1 C5 36 58 37 0 116.300 -2.413 0.004 -0.003 0.100
N1 C1 #2 C2 58 37 37 0 118.581 -1.471 0.030 -0.033 0.300
C2 C1 #2 N1 37 37 58 0 118.581 -1.471 0.028 -0.031 0.300
N1 C1 #2 C6 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C6 C1 #2 N1 37 37 58 1 116.964 4.713 0.031 0.109 0.300
C2 C1 #2 C6 37 37 37 1 124.455 2.228 0.028 0.047 0.300
C6 C1 #2 C2 37 37 37 1 124.455 2.228 0.031 0.052 0.300
C1 C2 #3 C3 37 37 37 0 119.682 -0.295 0.028 0.009 -0.411
C3 C2 #3 C1 37 37 37 0 119.682 -0.295 0.019 0.006 -0.411
C1 C2 #3 H2 37 37 5 0 122.099 1.528 0.028 0.027 0.250
H2 C2 #3 C1 5 37 37 0 122.099 1.528 0.005 0.006 0.279
C3 C2 #3 H2 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250
H2 C2 #3 C3 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279
C2 C3 #4 C4 37 37 37 0 119.742 -0.235 0.019 0.005 -0.411
C4 C3 #4 C2 37 37 37 0 119.742 -0.235 0.015 0.004 -0.411
C2 C3 #4 H3 37 37 5 0 120.523 -0.048 0.019 -0.001 0.250
H3 C3 #4 C2 5 37 37 0 120.523 -0.048 0.008 0.000 0.279
C4 C3 #4 H3 37 37 5 0 119.730 -0.841 0.015 -0.008 0.250
H3 C3 #4 C4 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279
C3 C4 #5 C5 37 37 37 0 119.176 -0.801 0.015 0.012 -0.411
C5 C4 #5 C3 37 37 37 0 119.176 -0.801 0.012 0.010 -0.411
C3 C4 #5 H4 37 37 5 0 120.329 -0.242 0.015 -0.002 0.250
H4 C4 #5 C3 5 37 37 0 120.329 -0.242 0.006 -0.001 0.279
C5 C4 #5 H4 37 37 5 0 120.494 -0.077 0.012 -0.001 0.250
H4 C4 #5 C5 5 37 37 0 120.494 -0.077 0.006 0.000 0.279
N1 C5 #6 C4 58 37 37 0 120.140 0.088 0.022 0.001 0.300
C4 C5 #6 N1 37 37 58 0 120.140 0.088 0.012 0.001 0.300
N1 C5 #6 H5 58 37 5 0 117.147 3.831 0.022 0.062 0.300
H5 C5 #6 N1 5 37 58 0 117.147 3.831 0.003 0.003 0.100
C4 C5 #6 H5 37 37 5 0 122.713 2.142 0.012 0.017 0.250
H5 C5 #6 C4 5 37 37 0 122.713 2.142 0.003 0.005 0.279
C6 N2 #7 C10 37 58 37 0 122.675 -0.035 0.030 -0.001 0.300
C10 N2 #7 C6 37 58 37 0 122.675 -0.035 0.022 -0.001 0.300
C6 N2 #7 H6 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H6 N2 #7 C6 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C10 N2 #7 H6 37 58 36 0 116.303 -2.410 0.022 -0.039 0.300
H6 N2 #7 C10 36 58 37 0 116.303 -2.410 0.004 -0.003 0.100
C1 C6 #8 N2 37 37 58 1 116.964 4.713 0.031 0.109 0.300
N2 C6 #8 C1 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C1 C6 #8 C7 37 37 37 1 124.453 2.226 0.031 0.052 0.300
C7 C6 #8 C1 37 37 37 1 124.453 2.226 0.028 0.047 0.300
N2 C6 #8 C7 58 37 37 0 118.583 -1.469 0.030 -0.033 0.300
C7 C6 #8 N2 37 37 58 0 118.583 -1.469 0.028 -0.031 0.300
C6 C7 #9 C8 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411
C8 C7 #9 C6 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411
C6 C7 #9 H7 37 37 5 0 122.097 1.526 0.028 0.027 0.250
H7 C7 #9 C6 5 37 37 0 122.097 1.526 0.005 0.006 0.279
C8 C7 #9 H7 37 37 5 0 118.189 -2.382 0.019 -0.028 0.250
H7 C7 #9 C8 5 37 37 0 118.189 -2.382 0.005 -0.009 0.279
C7 C8 #10 C9 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411
C9 C8 #10 C7 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411
C7 C8 #10 H8 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250
H8 C8 #10 C7 5 37 37 0 120.522 -0.049 0.008 0.000 0.279
C9 C8 #10 H8 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250
H8 C8 #10 C9 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279
C8 C9 #11 C10 37 37 37 0 119.173 -0.804 0.015 0.012 -0.411
C10 C9 #11 C8 37 37 37 0 119.173 -0.804 0.012 0.010 -0.411
C8 C9 #11 H9 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250
H9 C9 #11 C8 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279
C10 C9 #11 H9 37 37 5 0 120.493 -0.078 0.012 -0.001 0.250
H9 C9 #11 C10 5 37 37 0 120.493 -0.078 0.006 0.000 0.279
N2 C10 #12 C9 58 37 37 0 120.143 0.091 0.022 0.001 0.300
C9 C10 #12 N2 37 37 58 0 120.143 0.091 0.012 0.001 0.300
N2 C10 #12 H10 58 37 5 0 117.142 3.826 0.022 0.062 0.300
H10 C10 #12 N2 5 37 58 0 117.142 3.826 0.003 0.003 0.100
C9 C10 #12 H10 37 37 5 0 122.715 2.144 0.012 0.017 0.250
H10 C10 #12 C9 5 37 37 0 122.715 2.144 0.003 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7452
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 H1 #13 37 58 37 36 0.478 0.000 0.025
C1 N1 H1 C5 #6 37 58 36 37 -0.469 0.000 0.025
C5 N1 H1 C1 #2 37 58 36 37 0.449 0.000 0.025
N1 C1 C2 C6 #8 58 37 37 37 0.260 0.000 0.035
N1 C1 C6 C2 #3 58 37 37 37 -0.256 0.000 0.035
C2 C1 C6 N1 #1 37 37 37 58 0.277 0.000 0.035
C1 C2 C3 H2 #14 37 37 37 5 1.829 0.001 0.015
C1 C2 H2 C3 #4 37 37 5 37 -1.875 0.001 0.015
C3 C2 H2 C1 #2 37 37 5 37 1.802 0.001 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.686 0.000 0.015
C2 C3 H3 C4 #5 37 37 5 37 -0.691 0.000 0.015
C4 C3 H3 C2 #3 37 37 5 37 0.686 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.422 0.000 0.015
C3 C4 H4 C5 #6 37 37 5 37 -0.427 0.000 0.015
C5 C4 H4 C3 #4 37 37 5 37 0.428 0.000 0.015
N1 C5 C4 H5 #17 58 37 37 5 0.000 0.000 0.035
N1 C5 H5 C4 #5 58 37 5 37 0.000 0.000 0.035
C4 C5 H5 N1 #1 37 37 5 58 0.000 0.000 0.035
C6 N2 C10 H6 #18 37 58 37 36 0.493 0.000 0.025
C6 N2 H6 C10 #12 37 58 36 37 -0.484 0.000 0.025
C10 N2 H6 C6 #8 37 58 36 37 0.463 0.000 0.025
C1 C6 N2 C7 #9 37 37 58 37 0.265 0.000 0.035
C1 C6 C7 N2 #7 37 37 37 58 -0.287 0.000 0.035
N2 C6 C7 C1 #2 58 37 37 37 0.269 0.000 0.035
C6 C7 C8 H7 #19 37 37 37 5 1.820 0.001 0.015
C6 C7 H7 C8 #10 37 37 5 37 -1.866 0.001 0.015
C8 C7 H7 C6 #8 37 37 5 37 1.794 0.001 0.015
C7 C8 C9 H8 #20 37 37 37 5 0.689 0.000 0.015
C7 C8 H8 C9 #11 37 37 5 37 -0.695 0.000 0.015
C9 C8 H8 C7 #9 37 37 5 37 0.689 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.429 0.000 0.015
C8 C9 H9 C10 #12 37 37 5 37 -0.434 0.000 0.015
C10 C9 H9 C8 #10 37 37 5 37 0.434 0.000 0.015
N2 C10 C9 H10 #22 58 37 37 5 0.000 0.000 0.035
N2 C10 H10 C9 #11 58 37 5 37 0.000 0.000 0.035
C9 C10 H10 N2 #7 37 37 5 58 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0090
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 C2 #3 C3 58 37 37 37 0 0.328 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.513 0.013 0.000 7.000 0.000
N1 C1 #2 C6 #8 N2 58 37 37 58 1 -138.370 0.883 0.000 2.000 0.000
N1 C1 #2 C6 #8 C7 58 37 37 37 1 41.952 0.894 0.000 2.000 0.000
N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.293 0.000 0.000 7.000 0.000
N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.086 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.971 0.000 0.000 6.000 0.000
C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.126 0.000 0.000 7.000 0.000
C1 C2 #3 C3 #4 H3 37 37 37 5 0 -179.330 0.001 0.000 7.000 0.000
C1 C6 #8 N2 #7 C10 37 37 58 37 0 -179.941 0.000 0.000 6.000 0.000
C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.634 0.001 0.000 6.000 0.000
C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.162 0.010 0.000 7.000 0.000
C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.226 0.000 0.000 6.000 0.000
C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.941 0.893 0.000 2.000 0.000
C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.738 0.905 0.000 2.000 0.000
C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.987 0.000 0.000 7.000 0.000
C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000
C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.800 0.010 0.000 7.000 0.000
C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.381 0.001 0.000 6.000 0.000
C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.934 0.000 0.000 6.000 0.000
C5 C4 #5 C3 #4 H3 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000
N2 C6 #8 C7 #9 C8 58 37 37 37 0 0.341 0.000 0.000 7.000 0.000
N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.511 0.013 0.000 7.000 0.000
N2 C10 #12 C9 #11 C8 58 37 37 37 0 0.286 0.000 0.000 7.000 0.000
N2 C10 #12 C9 #11 H9 58 37 37 5 0 179.789 0.000 0.000 7.000 0.000
C6 C1 #2 N1 #1 H1 37 37 58 36 0 0.624 0.001 0.000 6.000 0.000
C6 C1 #2 C2 #3 H2 37 37 37 5 0 2.172 0.010 0.000 7.000 0.000
C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.072 0.000 0.000 6.000 0.000
C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.972 0.000 0.000 6.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -179.331 0.001 0.000 7.000 0.000
C7 C6 #8 N2 #7 C10 37 37 58 37 0 -0.243 0.000 0.000 6.000 0.000
C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.804 0.010 0.000 7.000 0.000
C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.378 0.001 0.000 6.000 0.000
C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.025 0.002 0.000 7.000 0.000
H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.562 0.001 0.000 6.000 0.000
H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.404 0.004 0.000 7.000 0.000
H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.484 0.000 0.000 7.000 0.000
H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.578 0.001 0.000 6.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.395 0.004 0.000 7.000 0.000
H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H9 C9 #11 C10 #12 H10 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6636
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
142.118 25.608 46.920 -21.312 112.936 3.574
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C4 #5 C1 #2 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C5 #6 C2 #3 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
N2 #7 N1 #1 3.518 -0.066 0.127 -0.193 2.237 3.679 0.072
N2 #7 C2 #3 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
N2 #7 C3 #4 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C6 #8 C3 #4 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C6 #8 C4 #5 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C6 #8 C5 #6 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C7 #9 N1 #1 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
C7 #9 C2 #3 3.738 -0.004 0.283 -0.287 1.479 4.193 0.068
C7 #9 C5 #6 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C8 #10 N1 #1 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C8 #10 C1 #2 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C8 #10 N2 #7 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C9 #11 C1 #2 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C9 #11 C6 #8 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C10 #12 C1 #2 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C10 #12 C2 #3 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C10 #12 C7 #9 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
H1 #13 C2 #3 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H1 #13 C4 #5 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H1 #13 C6 #8 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H1 #13 C7 #9 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H2 #14 N1 #1 3.373 -0.033 0.038 -0.070 -1.953 3.409 0.033
H2 #14 C4 #5 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H2 #14 C5 #6 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H2 #14 N2 #7 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H2 #14 C6 #8 2.826 0.418 0.748 -0.330 4.690 3.793 0.025
H2 #14 C7 #9 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H2 #14 C10 #12 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025
H3 #15 C1 #2 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H3 #15 C5 #6 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H3 #15 H2 #14 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H4 #16 N1 #1 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H4 #16 C1 #2 3.866 -0.024 0.019 -0.043 4.591 3.793 0.025
H4 #16 C2 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #16 H3 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #17 C1 #2 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H5 #17 C2 #3 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H5 #17 C3 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #17 H1 #13 2.298 0.074 0.223 -0.150 7.272 2.792 0.021
H5 #17 H4 #16 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
H6 #18 C1 #2 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H6 #18 C2 #3 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H6 #18 C7 #9 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H6 #18 C9 #11 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H6 #18 H2 #14 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H7 #19 N1 #1 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H7 #19 C1 #2 2.826 0.418 0.748 -0.331 4.690 3.793 0.025
H7 #19 C2 #3 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H7 #19 C5 #6 4.063 -0.021 0.010 -0.031 2.555 3.793 0.025
H7 #19 N2 #7 3.373 -0.033 0.037 -0.070 -1.953 3.409 0.033
H7 #19 C9 #11 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H7 #19 C10 #12 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H7 #19 H1 #13 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H8 #20 C6 #8 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H8 #20 C10 #12 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H9 #21 N2 #7 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H9 #21 C6 #8 3.866 -0.024 0.019 -0.043 4.592 3.793 0.025
H9 #21 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #22 C6 #8 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H10 #22 C7 #9 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H10 #22 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H10 #22 H6 #18 2.298 0.074 0.224 -0.150 7.272 2.792 0.021
H10 #22 H9 #21 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE 981051406
New Structure Name/Conformational Index: BITNAT10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 1 2
EXOCYCLIC MULT BOND 6 5
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5A C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 C5B N1 #7 N5B C7 #8 C5A
S1 #9 STHI N2 #10 NPYL C8 #11 C5A C9 #12 C5B
C10 #13 C5B N3 #14 N5A C11 #15 CR C12 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 63 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 64 N1 #7 66 C7 #8 63
S1 #9 44 N2 #10 39 C8 #11 63 C9 #12 64
C10 #13 64 N3 #14 65 C11 #15 1 C12 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000
S1 #9 0.000 N2 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 N3 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.040 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.227 N1 #7 -0.565 C7 #8 0.302
S1 #9 -0.080 N2 #10 0.646 C8 #11 -0.332 C9 #12 -0.150
C10 #13 0.108 N3 #14 -0.707 C11 #15 0.181 C12 #16 0.180
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.11955
Bond Stretching 3.00418
Angle Bending 5.17011
Out-of-Plane Bending 0.00000
Stretch-Bend -0.56407
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 43.09663
vdW Attraction -24.03284
Net vdW 19.06380
Electrostatic 38.44553
RMS gradient = 2.88E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 63 37 0 1.405 1.372 0.033 0.439 6.095
C1 #1 C6 #6 63 64 0 1.397 1.377 0.020 0.206 7.118
C1 #1 S1 #9 63 44 0 1.722 1.717 0.005 0.008 3.589
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.226 5.573
C2 #2 H1 #17 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.391 1.374 0.017 0.117 5.573
C3 #3 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.236 5.573
C4 #4 H3 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #5 C6 #6 37 64 0 1.410 1.379 0.031 0.394 6.161
C5 #5 H4 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #6 N1 #7 64 66 0 1.385 1.369 0.016 0.084 4.456
N1 #7 C7 #8 66 63 0 1.317 1.313 0.004 0.009 8.326
C7 #8 S1 #9 63 44 0 1.706 1.717 -0.011 0.034 3.589
C7 #8 N2 #10 63 39 1 1.406 1.369 0.037 0.564 6.137
N2 #10 C8 #11 39 63 0 1.390 1.364 0.026 0.284 6.301
N2 #10 N3 #14 39 65 0 1.364 1.339 0.025 0.228 5.513
C8 #11 C9 #12 63 64 0 1.378 1.377 0.001 0.001 7.118
C8 #11 C12 #16 63 1 0 1.484 1.471 0.013 0.055 4.481
C9 #12 C10 #13 64 64 0 1.407 1.418 -0.011 0.042 4.313
C9 #12 H5 #21 64 5 0 1.081 1.080 0.001 0.001 5.506
C10 #13 N3 #14 64 65 0 1.335 1.335 0.000 0.000 8.258
C10 #13 C11 #15 64 1 0 1.483 1.469 0.014 0.058 4.518
C11 #15 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H7 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #16 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #16 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C12 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.0042
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 122.881 -0.975 0.014 0.679
C2 C1 #1 S1 37 63 44 0 129.140 133.930 -4.790 0.397 0.764
C6 C1 #1 S1 64 63 44 0 108.954 108.480 0.474 0.004 0.853
C1 C2 #2 C3 63 37 37 0 118.244 111.243 7.001 0.488 0.478
C1 C2 #2 H1 63 37 5 0 120.942 121.238 -0.296 0.001 0.702
C3 C2 #2 H1 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C2 C3 #3 C4 37 37 37 0 120.861 119.977 0.884 0.011 0.669
C2 C3 #3 H2 37 37 5 0 119.450 120.571 -1.121 0.016 0.563
C4 C3 #3 H2 37 37 5 0 119.689 120.571 -0.882 0.010 0.563
C3 C4 #4 C5 37 37 37 0 120.439 119.977 0.462 0.003 0.669
C3 C4 #4 H3 37 37 5 0 119.953 120.571 -0.618 0.005 0.563
C5 C4 #4 H3 37 37 5 0 119.609 120.571 -0.962 0.012 0.563
C4 C5 #5 C6 37 37 64 0 119.844 112.567 7.277 0.466 0.423
C4 C5 #5 H4 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C5 #5 H4 64 37 5 0 119.539 121.446 -1.907 0.042 0.523
C1 C6 #6 C5 63 64 37 0 118.707 117.966 0.741 0.011 0.906
C1 C6 #6 N1 63 64 66 0 115.434 111.621 3.813 0.322 1.038
C5 C6 #6 N1 37 64 66 0 125.859 130.337 -4.478 0.383 0.845
C6 N1 #7 C7 64 66 63 0 109.230 103.779 5.451 0.756 1.206
N1 C7 #8 S1 66 63 44 0 116.603 114.516 2.087 0.080 0.854
N1 C7 #8 N2 66 63 39 1 123.437 120.834 2.603 0.160 1.095
S1 C7 #8 N2 44 63 39 1 119.960 114.126 5.834 0.819 1.144
C1 S1 #9 C7 63 44 63 0 89.779 88.495 1.284 0.070 1.962
C7 N2 #10 C8 63 39 63 1 129.167 128.078 1.089 0.023 0.887
C7 N2 #10 N3 63 39 65 1 119.799 117.990 1.809 0.081 1.146
C8 N2 #10 N3 63 39 65 0 111.034 112.087 -1.053 0.031 1.284
N2 C8 #11 C9 39 63 64 0 106.480 107.255 -0.775 0.011 0.813
N2 C8 #11 C12 39 63 1 0 123.746 121.832 1.914 0.074 0.935
C9 C8 #11 C12 64 63 1 0 129.774 131.378 -1.604 0.042 0.737
C8 C9 #12 C10 63 64 64 0 105.368 108.239 -2.871 0.160 0.866
C8 C9 #12 H5 63 64 5 0 126.779 126.170 0.609 0.004 0.501
C10 C9 #12 H5 64 64 5 0 127.852 127.405 0.447 0.002 0.546
C9 C10 #13 N3 64 64 65 0 111.803 113.570 -1.767 0.063 0.916
C9 C10 #13 C11 64 64 1 0 128.090 128.061 0.029 0.000 0.766
N3 C10 #13 C11 65 64 1 0 120.107 120.640 -0.533 0.006 0.963
N2 N3 #14 C10 39 65 64 0 105.314 101.550 3.764 0.526 1.738
C10 C11 #15 H6 64 1 5 0 110.535 110.457 0.078 0.000 0.622
C10 C11 #15 H7 64 1 5 0 110.540 110.457 0.083 0.000 0.622
C10 C11 #15 H8 64 1 5 0 111.146 110.457 0.689 0.006 0.622
H6 C11 #15 H7 5 1 5 0 108.491 108.836 -0.345 0.001 0.516
H6 C11 #15 H8 5 1 5 0 108.011 108.836 -0.825 0.008 0.516
H7 C11 #15 H8 5 1 5 0 108.017 108.836 -0.819 0.008 0.516
C8 C12 #16 H9 63 1 5 0 110.990 110.467 0.523 0.004 0.621
C8 C12 #16 H10 63 1 5 0 110.633 110.467 0.166 0.000 0.621
C8 C12 #16 H11 63 1 5 0 110.988 110.467 0.521 0.004 0.621
H9 C12 #16 H10 5 1 5 0 107.464 108.836 -1.372 0.021 0.516
H9 C12 #16 H11 5 1 5 0 109.175 108.836 0.339 0.001 0.516
H10 C12 #16 H11 5 1 5 0 107.458 108.836 -1.378 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1701
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 -0.975 0.033 0.004 -0.045
C6 C1 #1 C2 64 63 37 0 121.906 -0.975 0.020 -0.025 0.497
C2 C1 #1 S1 37 63 44 0 129.140 -4.790 0.033 -0.118 0.300
S1 C1 #1 C2 44 63 37 0 129.140 -4.790 0.005 -0.033 0.500
C6 C1 #1 S1 64 63 44 0 108.954 0.474 0.020 0.010 0.426
S1 C1 #1 C6 44 63 64 0 108.954 0.474 0.005 0.004 0.581
C1 C2 #2 C3 63 37 37 0 118.244 7.001 0.033 -0.124 -0.215
C3 C2 #2 C1 37 37 63 0 118.244 7.001 0.024 -0.074 -0.173
C1 C2 #2 H1 63 37 5 0 120.942 -0.296 0.033 -0.011 0.434
H1 C2 #2 C1 5 37 63 0 120.942 -0.296 0.002 0.000 0.216
C3 C2 #2 H1 37 37 5 0 120.814 0.243 0.024 0.004 0.250
H1 C2 #2 C3 5 37 37 0 120.814 0.243 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 120.861 0.884 0.024 -0.022 -0.411
C4 C3 #3 C2 37 37 37 0 120.861 0.884 0.017 -0.016 -0.411
C2 C3 #3 H2 37 37 5 0 119.450 -1.121 0.024 -0.017 0.250
H2 C3 #3 C2 5 37 37 0 119.450 -1.121 0.004 -0.003 0.279
C4 C3 #3 H2 37 37 5 0 119.689 -0.882 0.017 -0.010 0.250
H2 C3 #3 C4 5 37 37 0 119.689 -0.882 0.004 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.439 0.462 0.017 -0.008 -0.411
C5 C4 #4 C3 37 37 37 0 120.439 0.462 0.025 -0.012 -0.411
C3 C4 #4 H3 37 37 5 0 119.953 -0.618 0.017 -0.007 0.250
H3 C4 #4 C3 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279
C5 C4 #4 H3 37 37 5 0 119.609 -0.962 0.025 -0.015 0.250
H3 C4 #4 C5 5 37 37 0 119.609 -0.962 0.004 -0.002 0.279
C4 C5 #5 C6 37 37 64 0 119.844 7.277 0.025 -0.104 -0.229
C6 C5 #5 C4 64 37 37 0 119.844 7.277 0.031 -0.129 -0.229
C4 C5 #5 H4 37 37 5 0 120.617 0.046 0.025 0.001 0.250
H4 C5 #5 C4 5 37 37 0 120.617 0.046 0.001 0.000 0.279
C6 C5 #5 H4 64 37 5 0 119.539 -1.907 0.031 -0.054 0.364
H4 C5 #5 C6 5 37 64 0 119.539 -1.907 0.001 -0.001 0.167
C1 C6 #6 C5 63 64 37 0 118.707 0.741 0.020 0.011 0.299
C5 C6 #6 C1 37 64 63 0 118.707 0.741 0.031 0.003 0.059
C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.034 0.171
N1 C6 #6 C1 66 64 63 0 115.434 3.813 0.016 0.012 0.078
C5 C6 #6 N1 37 64 66 0 125.859 -4.478 0.031 -0.104 0.300
N1 C6 #6 C5 66 64 37 0 125.859 -4.478 0.016 -0.055 0.300
C6 N1 #7 C7 64 66 63 0 109.230 5.451 0.016 -0.039 -0.173
C7 N1 #7 C6 63 66 64 0 109.230 5.451 0.004 0.011 0.213
N1 C7 #8 S1 66 63 44 0 116.603 2.087 0.004 0.007 0.365
S1 C7 #8 N1 44 63 66 0 116.603 2.087 -0.011 -0.032 0.542
N1 C7 #8 N2 66 63 39 1 123.437 2.603 0.004 0.008 0.300
N2 C7 #8 N1 39 63 66 1 123.437 2.603 0.037 0.073 0.300
S1 C7 #8 N2 44 63 39 1 119.960 5.834 -0.011 -0.083 0.500
N2 C7 #8 S1 39 63 44 1 119.960 5.834 0.037 0.163 0.300
C1 S1 #9 C7 63 44 63 0 89.779 1.284 0.005 0.010 0.591
C7 S1 #9 C1 63 44 63 0 89.779 1.284 -0.011 -0.022 0.591
C7 N2 #10 C8 63 39 63 1 129.167 1.089 0.037 0.030 0.300
C8 N2 #10 C7 63 39 63 1 129.167 1.089 0.026 0.021 0.300
C7 N2 #10 N3 63 39 65 1 119.799 1.809 0.037 0.051 0.300
N3 N2 #10 C7 65 39 63 1 119.799 1.809 0.025 0.033 0.300
C8 N2 #10 N3 63 39 65 0 111.034 -1.053 0.026 -0.050 0.741
N3 N2 #10 C8 65 39 63 0 111.034 -1.053 0.025 -0.033 0.506
N2 C8 #11 C9 39 63 64 0 106.480 -0.775 0.026 -0.021 0.422
C9 C8 #11 N2 64 63 39 0 106.480 -0.775 0.001 -0.001 0.409
N2 C8 #11 C12 39 63 1 0 123.746 1.914 0.026 0.037 0.300
C12 C8 #11 N2 1 63 39 0 123.746 1.914 0.013 0.019 0.300
C9 C8 #11 C12 64 63 1 0 129.774 -1.604 0.001 -0.002 0.300
C12 C8 #11 C9 1 63 64 0 129.774 -1.604 0.013 -0.016 0.300
C8 C9 #12 C10 63 64 64 0 105.368 -2.871 0.001 -0.002 0.206
C10 C9 #12 C8 64 64 63 0 105.368 -2.871 -0.011 0.002 0.030
C8 C9 #12 H5 63 64 5 0 126.779 0.609 0.001 0.001 0.345
H5 C9 #12 C8 5 64 63 0 126.779 0.609 0.001 0.000 0.086
C10 C9 #12 H5 64 64 5 0 127.852 0.447 -0.011 -0.005 0.369
H5 C9 #12 C10 5 64 64 0 127.852 0.447 0.001 0.000 0.085
C9 C10 #13 N3 64 64 65 0 111.803 -1.767 -0.011 0.004 0.079
N3 C10 #13 C9 65 64 64 0 111.803 -1.767 0.000 0.000 0.403
C9 C10 #13 C11 64 64 1 0 128.090 0.029 -0.011 0.000 0.300
C11 C10 #13 C9 1 64 64 0 128.090 0.029 0.014 0.000 0.300
N3 C10 #13 C11 65 64 1 0 120.107 -0.533 0.000 0.000 0.300
C11 C10 #13 N3 1 64 65 0 120.107 -0.533 0.014 -0.005 0.300
N2 N3 #14 C10 39 65 64 0 105.314 3.764 0.025 0.123 0.528
C10 N3 #14 N2 64 65 39 0 105.314 3.764 0.000 0.001 0.644
C10 C11 #15 H6 64 1 5 0 110.535 0.078 0.014 0.001 0.300
H6 C11 #15 C10 5 1 64 0 110.535 0.078 0.002 0.000 0.100
C10 C11 #15 H7 64 1 5 0 110.540 0.083 0.014 0.001 0.300
H7 C11 #15 C10 5 1 64 0 110.540 0.083 0.002 0.000 0.100
C10 C11 #15 H8 64 1 5 0 111.146 0.689 0.014 0.007 0.300
H8 C11 #15 C10 5 1 64 0 111.146 0.689 0.002 0.000 0.100
H6 C11 #15 H7 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H7 C11 #15 H6 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H6 C11 #15 H8 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H8 C11 #15 H6 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H7 C11 #15 H8 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
H8 C11 #15 H7 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
C8 C12 #16 H9 63 1 5 0 110.990 0.523 0.013 0.005 0.300
H9 C12 #16 C8 5 1 63 0 110.990 0.523 0.001 0.000 0.100
C8 C12 #16 H10 63 1 5 0 110.633 0.166 0.013 0.002 0.300
H10 C12 #16 C8 5 1 63 0 110.633 0.166 0.002 0.000 0.100
C8 C12 #16 H11 63 1 5 0 110.988 0.521 0.013 0.005 0.300
H11 C12 #16 C8 5 1 63 0 110.988 0.521 0.001 0.000 0.100
H9 C12 #16 H10 5 1 5 0 107.464 -1.372 0.001 -0.001 0.115
H10 C12 #16 H9 5 1 5 0 107.464 -1.372 0.002 -0.001 0.115
H9 C12 #16 H11 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H11 C12 #16 H9 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H10 C12 #16 H11 5 1 5 0 107.458 -1.378 0.002 -0.001 0.115
H11 C12 #16 H10 5 1 5 0 107.458 -1.378 0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5641
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 S1 #9 37 63 64 44 0.000 0.000 0.050
C2 C1 S1 C6 #6 37 63 44 64 0.000 0.000 0.050
C6 C1 S1 C2 #2 64 63 44 37 0.000 0.000 0.050
C1 C2 C3 H1 #17 63 37 37 5 0.000 0.000 0.008
C1 C2 H1 C3 #3 63 37 5 37 0.000 0.000 0.008
C3 C2 H1 C1 #1 37 37 5 63 0.000 0.000 0.008
C2 C3 C4 H2 #18 37 37 37 5 0.000 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H3 #19 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #20 37 37 64 5 0.000 0.000 0.012
C4 C5 H4 C6 #6 37 37 5 64 0.000 0.000 0.012
C6 C5 H4 C4 #4 64 37 5 37 0.000 0.000 0.012
C1 C6 C5 N1 #7 63 64 37 66 0.000 0.000 0.040
C1 C6 N1 C5 #5 63 64 66 37 0.000 0.000 0.040
C5 C6 N1 C1 #1 37 64 66 63 0.000 0.000 0.040
N1 C7 S1 N2 #10 66 63 44 39 0.000 0.000 0.050
N1 C7 N2 S1 #9 66 63 39 44 0.000 0.000 0.050
S1 C7 N2 N1 #7 44 63 39 66 0.000 0.000 0.050
C7 N2 C8 N3 #14 63 39 63 65 0.000 0.000 0.020
C7 N2 N3 C8 #11 63 39 65 63 0.000 0.000 0.020
C8 N2 N3 C7 #8 63 39 65 63 0.000 0.000 0.020
N2 C8 C9 C12 #16 39 63 64 1 0.000 0.000 0.050
N2 C8 C12 C9 #12 39 63 1 64 0.000 0.000 0.050
C9 C8 C12 N2 #10 64 63 1 39 0.000 0.000 0.050
C8 C9 C10 H5 #21 63 64 64 5 0.000 0.000 0.006
C8 C9 H5 C10 #13 63 64 5 64 0.000 0.000 0.006
C10 C9 H5 C8 #11 64 64 5 63 0.000 0.000 0.006
C9 C10 N3 C11 #15 64 64 65 1 0.000 0.000 0.040
C9 C10 C11 N3 #14 64 64 1 65 0.000 0.000 0.040
N3 C10 C11 C9 #12 65 64 1 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 63 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H2 63 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 63 64 37 37 0 0.001 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H4 63 64 37 5 0 179.999 0.000 0.000 7.000 0.000
C1 C6 #6 N1 #7 C7 63 64 66 63 0 0.005 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N1 63 44 63 66 0 0.004 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N2 63 44 63 39 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 63 64 37 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N1 37 63 64 66 0 179.996 0.000 0.000 7.000 0.000
C2 C1 #1 S1 #9 C7 37 63 44 63 0 -179.999 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 63 64 0 0.001 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 S1 37 37 63 44 0 179.999 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 64 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N1 37 37 64 66 0 -179.994 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 S1 37 64 63 44 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #7 C7 37 64 66 63 0 -179.999 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H1 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000
C6 C1 #1 S1 #9 C7 64 63 44 63 0 -0.001 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H3 64 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 S1 64 66 63 44 0 -0.006 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 N2 64 66 63 39 0 179.998 0.000 0.000 7.000 0.000
N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.002 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.004 0.000 0.000 7.000 0.000
N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.003 0.000 0.000 6.000 0.000
N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.997 0.000 0.000 6.000 0.000
C7 N2 #10 C8 #11 C9 63 39 63 64 0 180.000 0.000 0.000 4.000 0.000
C7 N2 #10 C8 #11 C12 63 39 63 1 0 0.002 0.000 0.000 4.000 0.000
C7 N2 #10 N3 #14 C10 63 39 65 64 0 180.000 0.000 0.000 4.000 0.000
S1 C1 #1 C2 #2 H1 44 63 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C7 #8 N2 #10 C8 44 63 39 63 1 -179.999 0.000 0.000 6.000 0.000
S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.001 0.000 0.000 6.000 0.000
N2 C8 #11 C9 #12 C10 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000
N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.999 0.000 0.000 7.000 0.000
N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.798 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.997 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.801 0.000 0.000 0.000 0.000
N2 N3 #14 C10 #13 C9 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000
N2 N3 #14 C10 #13 C11 39 65 64 1 0 179.998 0.000 0.000 7.000 0.000
C8 N2 #10 N3 #14 C10 63 39 65 64 0 0.000 0.000 0.000 4.000 0.000
C8 C9 #12 C10 #13 N3 63 64 64 65 0 -0.001 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #11 N2 #10 N3 64 63 39 65 0 -0.001 0.000 0.000 4.000 0.000
C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.199 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.006 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.201 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.932 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H7 64 64 1 5 0 119.935 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H8 64 64 1 5 0 -0.004 0.000 0.000 0.000 0.000
C10 C9 #12 C8 #11 C12 64 64 63 1 0 179.999 0.000 0.000 7.000 0.000
N3 N2 #10 C8 #11 C12 65 39 63 1 0 -179.999 0.000 0.000 4.000 0.000
N3 C10 #13 C9 #12 H5 65 64 64 5 0 -179.998 0.000 0.000 7.000 0.000
N3 C10 #13 C11 #15 H6 65 64 1 5 0 60.071 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.063 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H8 65 64 1 5 0 179.998 0.000 0.000 0.000 0.000
C11 C10 #13 C9 #12 H5 1 64 64 5 0 0.004 0.000 0.000 7.000 0.000
C12 C8 #11 C9 #12 H5 1 63 64 5 0 -0.004 0.000 0.000 7.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.509 19.064 43.097 -24.033 38.446 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.777 4.209 6.137 -1.928 -0.529 4.193 0.068
C5 #5 C2 #2 2.817 3.660 5.420 -1.760 1.954 4.193 0.068
C6 #6 C3 #3 2.805 3.817 5.625 -1.808 -2.973 4.193 0.068
N1 #7 C2 #2 3.668 -0.043 0.163 -0.206 5.681 3.955 0.063
N1 #7 C3 #3 4.186 -0.056 0.030 -0.087 6.647 3.955 0.063
N1 #7 C4 #4 3.738 -0.053 0.129 -0.182 5.576 3.955 0.063
C7 #8 C2 #2 3.819 -0.031 0.218 -0.249 -2.917 4.193 0.068
C7 #8 C3 #3 4.713 -0.048 0.015 -0.063 -3.159 4.193 0.068
C7 #8 C4 #4 4.616 -0.053 0.019 -0.072 -3.225 4.193 0.068
C7 #8 C5 #5 3.562 0.108 0.499 -0.392 -3.125 4.193 0.068
S1 #9 C3 #3 4.067 -0.117 0.259 -0.377 0.726 4.286 0.134
S1 #9 C4 #4 4.483 -0.124 0.075 -0.199 0.879 4.286 0.134
S1 #9 C5 #5 3.892 -0.055 0.446 -0.501 0.758 4.286 0.134
N2 #10 C1 #1 3.796 -0.047 0.178 -0.226 1.672 4.095 0.069
N2 #10 C6 #6 3.557 0.047 0.392 -0.345 10.129 4.095 0.069
C8 #11 C6 #6 4.364 -0.064 0.041 -0.104 -5.668 4.193 0.068
C8 #11 N1 #7 3.009 0.807 1.546 -0.739 15.260 3.955 0.063
C8 #11 S1 #9 4.045 -0.113 0.278 -0.390 1.613 4.286 0.134
C9 #12 N1 #7 4.317 -0.051 0.020 -0.071 6.448 3.955 0.063
C9 #12 C7 #8 3.597 0.078 0.446 -0.368 -3.094 4.193 0.068
C9 #12 S1 #9 4.850 -0.092 0.027 -0.119 0.813 4.286 0.134
C10 #13 N1 #7 4.541 -0.040 0.010 -0.051 -4.408 3.955 0.063
C10 #13 C7 #8 3.482 0.195 0.649 -0.454 2.297 4.193 0.068
C10 #13 S1 #9 4.275 -0.134 0.138 -0.272 -0.662 4.286 0.134
N3 #14 C1 #1 4.461 -0.053 0.020 -0.073 -2.081 4.055 0.068
N3 #14 C6 #6 4.584 -0.047 0.014 -0.061 -11.507 4.055 0.068
N3 #14 N1 #7 3.619 -0.066 0.117 -0.183 27.119 3.767 0.070
N3 #14 S1 #9 2.950 4.009 6.412 -2.403 4.694 4.162 0.130
C11 #15 N2 #10 3.563 -0.017 0.262 -0.279 8.055 3.961 0.070
C11 #15 C8 #11 3.667 -0.017 0.248 -0.265 -4.022 4.075 0.067
C12 #16 C6 #6 4.284 -0.061 0.035 -0.096 3.133 4.075 0.067
C12 #16 N1 #7 2.928 0.709 1.433 -0.724 -11.346 3.795 0.067
C12 #16 C7 #8 3.106 0.835 1.608 -0.773 4.292 4.075 0.067
C12 #16 S1 #9 4.804 -0.082 0.021 -0.103 -0.985 4.180 0.128
C12 #16 C10 #13 3.678 -0.021 0.239 -0.259 1.296 4.075 0.067
C12 #16 N3 #14 3.687 -0.058 0.149 -0.206 -8.479 3.914 0.070
H1 #17 C4 #4 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H1 #17 C5 #5 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H1 #17 C6 #6 3.433 -0.009 0.085 -0.094 2.437 3.793 0.025
H1 #17 S1 #9 3.077 0.375 0.809 -0.434 -0.956 3.929 0.044
H2 #18 C1 #1 3.395 -0.004 0.098 -0.101 0.434 3.793 0.025
H2 #18 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H2 #18 C6 #6 3.894 -0.024 0.018 -0.041 2.870 3.793 0.025
H2 #18 H1 #17 2.490 0.049 0.185 -0.136 2.207 2.970 0.022
H3 #19 C1 #1 3.865 -0.024 0.019 -0.043 0.509 3.793 0.025
H3 #19 C2 #2 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H3 #19 C6 #6 3.415 -0.006 0.091 -0.097 2.450 3.793 0.025
H3 #19 H2 #18 2.473 0.058 0.199 -0.142 2.221 2.970 0.022
H4 #20 C1 #1 3.399 -0.004 0.096 -0.100 0.433 3.793 0.025
H4 #20 C2 #2 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H4 #20 C3 #3 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H4 #20 N1 #7 2.762 0.125 0.369 -0.243 -7.510 3.368 0.034
H4 #20 C7 #8 4.023 -0.022 0.011 -0.033 3.694 3.793 0.025
H4 #20 H3 #19 2.489 0.050 0.186 -0.136 2.207 2.970 0.022
H5 #21 N2 #10 3.270 -0.007 0.106 -0.113 7.265 3.633 0.028
H5 #21 N3 #14 3.312 -0.021 0.075 -0.096 -7.854 3.563 0.030
H5 #21 C11 #15 3.001 0.073 0.256 -0.183 2.216 3.599 0.028
H5 #21 C12 #16 2.988 0.081 0.269 -0.188 2.213 3.599 0.028
H6 #22 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H6 #22 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H7 #23 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H7 #23 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H8 #24 C8 #11 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025
H8 #24 C9 #12 2.746 0.593 0.989 -0.396 0.000 3.793 0.025
H8 #24 N3 #14 3.350 -0.024 0.065 -0.089 0.000 3.563 0.030
H8 #24 H5 #21 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022
H9 #25 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H9 #25 N1 #7 2.714 0.176 0.449 -0.273 0.000 3.368 0.034
H9 #25 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H9 #25 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H9 #25 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H10 #26 N2 #10 3.426 -0.024 0.060 -0.083 0.000 3.633 0.028
H10 #26 C9 #12 2.752 0.578 0.969 -0.391 0.000 3.793 0.025
H10 #26 H5 #21 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
H11 #27 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H11 #27 N1 #7 2.714 0.176 0.448 -0.273 0.000 3.368 0.034
H11 #27 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H11 #27 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H11 #27 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 981051406
New Structure Name/Conformational Index: BIYBIU10
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 12
PI PAIR ON SP2-N 11
SUBRING 2 has 8 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C23 #1 CB C24 #2 CB C25 #3 CB C26 #4 CB
C27 #5 CB C28 #6 CB C29 #7 CB C30 #8 CB
C31 #9 CB C32 #10 CB N1 #11 NC=C S1 #12 S
C21 #13 CB C22 #14 CB H25 #15 HC H26 #16 HC
H27 #17 HC H29 #18 HC H30 #19 HC H31 #20 HC
H10 #21 HNCC H1 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C23 #1 37 C24 #2 37 C25 #3 37 C26 #4 37
C27 #5 37 C28 #6 37 C29 #7 37 C30 #8 37
C31 #9 37 C32 #10 37 N1 #11 40 S1 #12 15
C21 #13 37 C22 #14 37 H25 #15 5 H26 #16 5
H27 #17 5 H29 #18 5 H30 #19 5 H31 #20 5
H10 #21 28 H1 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C23 #1 0.000 C24 #2 0.000 C25 #3 0.000 C26 #4 0.000
C27 #5 0.000 C28 #6 0.000 C29 #7 0.000 C30 #8 0.000
C31 #9 0.000 C32 #10 0.000 N1 #11 0.000 S1 #12 0.000
C21 #13 0.000 C22 #14 0.000 H25 #15 0.000 H26 #16 0.000
H27 #17 0.000 H29 #18 0.000 H30 #19 0.000 H31 #20 0.000
H10 #21 0.000 H1 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C23 #1 0.100 C24 #2 0.102 C25 #3 -0.150 C26 #4 -0.150
C27 #5 -0.150 C28 #6 -0.150 C29 #7 -0.150 C30 #8 -0.150
C31 #9 -0.150 C32 #10 -0.150 N1 #11 -0.600 S1 #12 -0.203
C21 #13 0.102 C22 #14 0.100 H25 #15 0.150 H26 #16 0.150
H27 #17 0.150 H29 #18 0.150 H30 #19 0.150 H31 #20 0.150
H10 #21 0.400 H1 #22 0.150 H2 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 51.30023
Bond Stretching 3.33575
Angle Bending 3.58162
Out-of-Plane Bending -0.02164
Stretch-Bend -0.31938
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 8.63438
Total Torsion 8.63438
Nonbonded
vdW Repulsion 57.65243
vdW Attraction -26.42796
Net vdW 31.22447
Electrostatic 4.86502
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C23 #1 C24 #2 37 37 0 1.405 1.374 0.031 0.365 5.573
C23 #1 C28 #6 37 37 0 1.405 1.374 0.031 0.354 5.573
C23 #1 N1 #11 37 40 0 1.406 1.398 0.008 0.030 6.168
C24 #2 C25 #3 37 37 0 1.404 1.374 0.030 0.331 5.573
C24 #2 S1 #12 37 15 0 1.785 1.765 0.020 0.100 3.565
C25 #3 C26 #4 37 37 0 1.395 1.374 0.021 0.168 5.573
C25 #3 H25 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C26 #4 C27 #5 37 37 0 1.390 1.374 0.016 0.105 5.573
C26 #4 H26 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C27 #5 C28 #6 37 37 0 1.396 1.374 0.022 0.189 5.573
C27 #5 H27 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C28 #6 H1 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C29 #7 C30 #8 37 37 0 1.396 1.374 0.022 0.188 5.573
C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.356 5.573
C29 #7 H29 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C30 #8 C31 #9 37 37 0 1.390 1.374 0.016 0.105 5.573
C30 #8 H30 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C31 #9 C32 #10 37 37 0 1.395 1.374 0.021 0.168 5.573
C31 #9 H31 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C32 #10 C21 #13 37 37 0 1.404 1.374 0.030 0.329 5.573
C32 #10 H2 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #11 C22 #14 40 37 0 1.406 1.398 0.008 0.030 6.168
N1 #11 H10 #21 40 28 0 1.011 1.018 -0.007 0.022 6.576
S1 #12 C21 #13 15 37 0 1.785 1.765 0.020 0.100 3.565
C21 #13 C22 #14 37 37 0 1.405 1.374 0.031 0.366 5.573
TOTAL BOND STRAIN ENERGY = 3.3358
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 119.977 -1.169 0.020 0.669
C24 C23 #1 N1 37 37 40 0 122.282 121.633 0.649 0.010 1.045
C28 C23 #1 N1 37 37 40 0 118.799 121.633 -2.834 0.188 1.045
C23 C24 #2 C25 37 37 37 0 119.740 119.977 -0.237 0.001 0.669
C23 C24 #2 S1 37 37 15 0 122.823 121.037 1.786 0.052 0.755
C25 C24 #2 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C24 C25 #3 C26 37 37 37 0 120.729 119.977 0.752 0.008 0.669
C24 C25 #3 H25 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C26 C25 #3 H25 37 37 5 0 119.001 120.571 -1.570 0.031 0.563
C25 C26 #4 C27 37 37 37 0 119.766 119.977 -0.211 0.001 0.669
C25 C26 #4 H26 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C27 C26 #4 H26 37 37 5 0 120.229 120.571 -0.342 0.001 0.563
C26 C27 #5 C28 37 37 37 0 119.880 119.977 -0.097 0.000 0.669
C26 C27 #5 H27 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C28 C27 #5 H27 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C23 C28 #6 C27 37 37 37 0 121.054 119.977 1.077 0.017 0.669
C23 C28 #6 H1 37 37 5 0 120.221 120.571 -0.350 0.002 0.563
C27 C28 #6 H1 37 37 5 0 118.725 120.571 -1.846 0.043 0.563
C30 C29 #7 C22 37 37 37 0 121.051 119.977 1.074 0.017 0.669
C30 C29 #7 H29 37 37 5 0 118.731 120.571 -1.840 0.042 0.563
C22 C29 #7 H29 37 37 5 0 120.218 120.571 -0.353 0.002 0.563
C29 C30 #8 C31 37 37 37 0 119.881 119.977 -0.096 0.000 0.669
C29 C30 #8 H30 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C31 C30 #8 H30 37 37 5 0 120.091 120.571 -0.480 0.003 0.563
C30 C31 #9 C32 37 37 37 0 119.772 119.977 -0.205 0.001 0.669
C30 C31 #9 H31 37 37 5 0 120.222 120.571 -0.349 0.002 0.563
C32 C31 #9 H31 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C31 C32 #10 C21 37 37 37 0 120.723 119.977 0.746 0.008 0.669
C31 C32 #10 H2 37 37 5 0 119.008 120.571 -1.563 0.030 0.563
C21 C32 #10 H2 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C23 N1 #11 C22 37 40 37 0 126.583 119.018 7.565 1.193 1.004
C23 N1 #11 H10 37 40 28 0 115.342 110.288 5.054 0.358 0.662
C22 N1 #11 H10 37 40 28 0 115.338 110.288 5.050 0.357 0.662
C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.467 1.295
C32 C21 #13 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C32 C21 #13 C22 37 37 37 0 119.746 119.977 -0.231 0.001 0.669
S1 C21 #13 C22 15 37 37 0 122.816 121.037 1.779 0.052 0.755
C29 C22 #14 N1 37 37 40 0 118.800 121.633 -2.833 0.188 1.045
C29 C22 #14 C21 37 37 37 0 118.804 119.977 -1.173 0.020 0.669
N1 C22 #14 C21 40 37 37 0 122.285 121.633 0.652 0.010 1.045
TOTAL ANGLE STRAIN ENERGY = 3.5816
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 -1.169 0.031 0.038 -0.411
C28 C23 #1 C24 37 37 37 0 118.808 -1.169 0.031 0.037 -0.411
C24 C23 #1 N1 37 37 40 0 122.282 0.649 0.031 0.022 0.429
N1 C23 #1 C24 40 37 37 0 122.282 0.649 0.008 0.012 0.901
C28 C23 #1 N1 37 37 40 0 118.799 -2.834 0.031 -0.094 0.429
N1 C23 #1 C28 40 37 37 0 118.799 -2.834 0.008 -0.053 0.901
C23 C24 #2 C25 37 37 37 0 119.740 -0.237 0.031 0.008 -0.411
C25 C24 #2 C23 37 37 37 0 119.740 -0.237 0.030 0.007 -0.411
C23 C24 #2 S1 37 37 15 0 122.823 1.786 0.031 0.036 0.259
S1 C24 #2 C23 15 37 37 0 122.823 1.786 0.020 0.059 0.650
C25 C24 #2 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C24 #2 C25 15 37 37 0 117.437 -3.600 0.020 -0.118 0.650
C24 C25 #3 C26 37 37 37 0 120.729 0.752 0.030 -0.023 -0.411
C26 C25 #3 C24 37 37 37 0 120.729 0.752 0.021 -0.016 -0.411
C24 C25 #3 H25 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H25 C25 #3 C24 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C26 C25 #3 H25 37 37 5 0 119.001 -1.570 0.021 -0.021 0.250
H25 C25 #3 C26 5 37 37 0 119.001 -1.570 0.004 -0.004 0.279
C25 C26 #4 C27 37 37 37 0 119.766 -0.211 0.021 0.005 -0.411
C27 C26 #4 C25 37 37 37 0 119.766 -0.211 0.016 0.004 -0.411
C25 C26 #4 H26 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250
H26 C26 #4 C25 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279
C27 C26 #4 H26 37 37 5 0 120.229 -0.342 0.016 -0.004 0.250
H26 C26 #4 C27 5 37 37 0 120.229 -0.342 0.003 -0.001 0.279
C26 C27 #5 C28 37 37 37 0 119.880 -0.097 0.016 0.002 -0.411
C28 C27 #5 C26 37 37 37 0 119.880 -0.097 0.022 0.002 -0.411
C26 C27 #5 H27 37 37 5 0 120.090 -0.481 0.016 -0.005 0.250
H27 C27 #5 C26 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C28 C27 #5 H27 37 37 5 0 120.029 -0.542 0.022 -0.008 0.250
H27 C27 #5 C28 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C23 C28 #6 C27 37 37 37 0 121.054 1.077 0.031 -0.034 -0.411
C27 C28 #6 C23 37 37 37 0 121.054 1.077 0.022 -0.025 -0.411
C23 C28 #6 H1 37 37 5 0 120.221 -0.350 0.031 -0.007 0.250
H1 C28 #6 C23 5 37 37 0 120.221 -0.350 0.003 -0.001 0.279
C27 C28 #6 H1 37 37 5 0 118.725 -1.846 0.022 -0.026 0.250
H1 C28 #6 C27 5 37 37 0 118.725 -1.846 0.003 -0.004 0.279
C30 C29 #7 C22 37 37 37 0 121.051 1.074 0.022 -0.025 -0.411
C22 C29 #7 C30 37 37 37 0 121.051 1.074 0.031 -0.034 -0.411
C30 C29 #7 H29 37 37 5 0 118.731 -1.840 0.022 -0.026 0.250
H29 C29 #7 C30 5 37 37 0 118.731 -1.840 0.003 -0.004 0.279
C22 C29 #7 H29 37 37 5 0 120.218 -0.353 0.031 -0.007 0.250
H29 C29 #7 C22 5 37 37 0 120.218 -0.353 0.003 -0.001 0.279
C29 C30 #8 C31 37 37 37 0 119.881 -0.096 0.022 0.002 -0.411
C31 C30 #8 C29 37 37 37 0 119.881 -0.096 0.016 0.002 -0.411
C29 C30 #8 H30 37 37 5 0 120.026 -0.545 0.022 -0.008 0.250
H30 C30 #8 C29 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C31 C30 #8 H30 37 37 5 0 120.091 -0.480 0.016 -0.005 0.250
H30 C30 #8 C31 5 37 37 0 120.091 -0.480 0.003 -0.001 0.279
C30 C31 #9 C32 37 37 37 0 119.772 -0.205 0.016 0.003 -0.411
C32 C31 #9 C30 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411
C30 C31 #9 H31 37 37 5 0 120.222 -0.349 0.016 -0.004 0.250
H31 C31 #9 C30 5 37 37 0 120.222 -0.349 0.003 -0.001 0.279
C32 C31 #9 H31 37 37 5 0 120.005 -0.566 0.021 -0.007 0.250
H31 C31 #9 C32 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C31 C32 #10 C21 37 37 37 0 120.723 0.746 0.021 -0.016 -0.411
C21 C32 #10 C31 37 37 37 0 120.723 0.746 0.030 -0.023 -0.411
C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.021 0.250
H2 C32 #10 C31 5 37 37 0 119.008 -1.563 0.004 -0.004 0.279
C21 C32 #10 H2 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H2 C32 #10 C21 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C23 N1 #11 C22 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C22 N1 #11 C23 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C23 N1 #11 H10 37 40 28 0 115.342 5.054 0.008 0.044 0.423
H10 N1 #11 C23 28 40 37 0 115.342 5.054 -0.007 -0.016 0.186
C22 N1 #11 H10 37 40 28 0 115.338 5.050 0.008 0.044 0.423
H10 N1 #11 C22 28 40 37 0 115.338 5.050 -0.007 -0.016 0.186
C24 S1 #12 C21 37 15 37 0 102.915 4.113 0.020 0.062 0.300
C21 S1 #12 C24 37 15 37 0 102.915 4.113 0.020 0.063 0.300
C32 C21 #13 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C21 #13 C32 15 37 37 0 117.437 -3.600 0.020 -0.119 0.650
C32 C21 #13 C22 37 37 37 0 119.746 -0.231 0.030 0.007 -0.411
C22 C21 #13 C32 37 37 37 0 119.746 -0.231 0.031 0.007 -0.411
S1 C21 #13 C22 15 37 37 0 122.816 1.779 0.020 0.059 0.650
C22 C21 #13 S1 37 37 15 0 122.816 1.779 0.031 0.036 0.259
C29 C22 #14 N1 37 37 40 0 118.800 -2.833 0.031 -0.094 0.429
N1 C22 #14 C29 40 37 37 0 118.800 -2.833 0.008 -0.053 0.901
C29 C22 #14 C21 37 37 37 0 118.804 -1.173 0.031 0.037 -0.411
C21 C22 #14 C29 37 37 37 0 118.804 -1.173 0.031 0.038 -0.411
N1 C22 #14 C21 40 37 37 0 122.285 0.652 0.008 0.012 0.901
C21 C22 #14 N1 37 37 40 0 122.285 0.652 0.031 0.022 0.429
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3194
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C24 C23 C28 N1 #11 37 37 37 40 3.277 0.011 0.046
C24 C23 N1 C28 #6 37 37 40 37 -3.397 0.012 0.046
C28 C23 N1 C24 #2 37 37 40 37 3.277 0.011 0.046
C23 C24 C25 S1 #12 37 37 37 15 0.219 0.000 0.025
C23 C24 S1 C25 #3 37 37 15 37 -0.226 0.000 0.025
C25 C24 S1 C23 #1 37 37 15 37 0.214 0.000 0.025
C24 C25 C26 H25 #15 37 37 37 5 -0.214 0.000 0.015
C24 C25 H25 C26 #4 37 37 5 37 0.213 0.000 0.015
C26 C25 H25 C24 #2 37 37 5 37 -0.210 0.000 0.015
C25 C26 C27 H26 #16 37 37 37 5 -0.383 0.000 0.015
C25 C26 H26 C27 #5 37 37 5 37 0.384 0.000 0.015
C27 C26 H26 C25 #3 37 37 5 37 -0.385 0.000 0.015
C26 C27 C28 H27 #17 37 37 37 5 -0.296 0.000 0.015
C26 C27 H27 C28 #6 37 37 5 37 0.297 0.000 0.015
C28 C27 H27 C26 #4 37 37 5 37 -0.296 0.000 0.015
C23 C28 C27 H1 #22 37 37 37 5 0.119 0.000 0.015
C23 C28 H1 C27 #5 37 37 5 37 -0.118 0.000 0.015
C27 C28 H1 C23 #1 37 37 5 37 0.116 0.000 0.015
C30 C29 C22 H29 #18 37 37 37 5 0.118 0.000 0.015
C30 C29 H29 C22 #14 37 37 5 37 -0.115 0.000 0.015
C22 C29 H29 C30 #8 37 37 5 37 0.117 0.000 0.015
C29 C30 C31 H30 #19 37 37 37 5 -0.305 0.000 0.015
C29 C30 H30 C31 #9 37 37 5 37 0.305 0.000 0.015
C31 C30 H30 C29 #7 37 37 5 37 -0.306 0.000 0.015
C30 C31 C32 H31 #20 37 37 37 5 -0.369 0.000 0.015
C30 C31 H31 C32 #10 37 37 5 37 0.371 0.000 0.015
C32 C31 H31 C30 #8 37 37 5 37 -0.370 0.000 0.015
C31 C32 C21 H2 #23 37 37 37 5 -0.226 0.000 0.015
C31 C32 H2 C21 #13 37 37 5 37 0.222 0.000 0.015
C21 C32 H2 C31 #9 37 37 5 37 -0.225 0.000 0.015
C23 N1 C22 H10 #21 37 40 37 28 17.778 -0.035 -0.005
C23 N1 H10 C22 #14 37 40 28 37 -15.740 -0.027 -0.005
C22 N1 H10 C23 #1 37 40 28 37 15.740 -0.027 -0.005
C32 C21 S1 C22 #14 37 37 15 37 -0.217 0.000 0.025
C32 C21 C22 S1 #12 37 37 37 15 0.222 0.000 0.025
S1 C21 C22 C32 #10 15 37 37 37 -0.229 0.000 0.025
C29 C22 N1 C21 #13 37 37 40 37 -3.276 0.011 0.046
C29 C22 C21 N1 #11 37 37 37 40 3.276 0.011 0.046
N1 C22 C21 C29 #7 40 37 37 37 -3.396 0.012 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0216
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C23 C24 #2 C25 #3 C26 37 37 37 37 0 0.716 0.001 0.000 7.000 0.000
C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.532 0.000 0.000 7.000 0.000
C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.849 0.000 0.000 1.300 0.000
C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.705 0.001 0.000 7.000 0.000
C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.291 0.009 0.000 4.000 0.000
C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.585 0.053 0.000 4.000 0.000
C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.712 0.006 0.000 7.000 0.000
C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.151 0.007 0.000 7.000 0.000
C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.584 0.053 0.000 4.000 0.000
C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.839 0.528 0.715 2.628 3.355
C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000
C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.893 0.000 0.000 1.300 0.000
C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.848 0.000 0.000 1.300 0.000
C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.700 0.006 0.000 7.000 0.000
C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.824 0.010 0.000 7.000 0.000
C25 C24 #2 S1 #12 C21 37 37 15 37 0 -178.896 0.000 0.000 1.300 0.000
C25 C26 #4 C27 #5 C28 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000
C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.339 0.001 0.000 7.000 0.000
C26 C25 #3 C24 #2 S1 37 37 37 15 0 -179.531 0.000 0.000 7.000 0.000
C26 C27 #5 C28 #6 H1 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000
C27 C26 #4 C25 #3 H25 37 37 37 5 0 -179.445 0.001 0.000 7.000 0.000
C27 C28 #6 C23 #1 N1 37 37 37 40 0 177.972 0.009 0.000 7.000 0.000
C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.560 0.004 0.000 7.000 0.000
C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.292 0.009 0.000 4.000 0.000
C28 C23 #1 N1 #11 H10 37 37 40 28 0 17.037 3.656 0.715 2.628 3.355
C28 C27 #5 C26 #4 H26 37 37 37 5 0 -179.876 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 C32 37 37 37 37 0 0.311 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.035 3.656 0.715 2.628 3.355
C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.702 0.006 0.000 7.000 0.000
C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.562 0.004 0.000 7.000 0.000
C30 C29 #7 C22 #14 N1 37 37 37 40 0 -177.971 0.009 0.000 7.000 0.000
C30 C29 #7 C22 #14 C21 37 37 37 37 0 -1.710 0.006 0.000 7.000 0.000
C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000
C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.443 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.707 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.159 0.002 0.000 7.000 0.000
C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.526 0.000 0.000 7.000 0.000
C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.724 0.001 0.000 7.000 0.000
C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.336 0.001 0.000 7.000 0.000
C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.826 0.010 0.000 7.000 0.000
N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.437 0.013 0.000 7.000 0.000
N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.891 0.008 0.000 7.000 0.000
N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.893 0.008 0.000 7.000 0.000
N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.438 0.013 0.000 7.000 0.000
S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.221 0.000 0.000 7.000 0.000
S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.212 0.000 0.000 7.000 0.000
C21 C32 #10 C31 #9 H31 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000
C21 C22 #14 C29 #7 H29 37 37 37 5 0 178.153 0.007 0.000 7.000 0.000
C21 C22 #14 N1 #11 H10 37 37 40 28 0 166.841 0.528 0.715 2.628 3.355
C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.646 0.000 0.000 7.000 0.000
C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.538 0.000 0.000 7.000 0.000
H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000
H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.218 0.000 0.000 7.000 0.000
H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.499 0.001 0.000 7.000 0.000
H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.489 0.001 0.000 7.000 0.000
H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.236 0.000 0.000 7.000 0.000
H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.6344
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.089 31.224 57.652 -26.428 4.865 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C26 #4 C23 #1 2.813 3.710 5.486 -1.775 -1.305 4.193 0.068
C27 #5 C24 #2 2.802 3.857 5.677 -1.820 -1.329 4.193 0.068
C28 #6 C25 #3 2.778 4.190 6.111 -1.922 1.981 4.193 0.068
C29 #7 C23 #1 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C29 #7 C24 #2 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C29 #7 C28 #6 4.827 -0.043 0.011 -0.054 1.532 4.193 0.068
C32 #10 C23 #1 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C32 #10 C24 #2 4.114 -0.067 0.086 -0.154 -0.911 4.193 0.068
C32 #10 C29 #7 2.779 4.188 6.109 -1.921 1.981 4.193 0.068
N1 #11 C25 #3 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
N1 #11 C26 #4 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C27 #5 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C30 #8 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C31 #9 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C32 #10 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
S1 #12 C26 #4 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 C27 #5 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C28 #6 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C29 #7 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C30 #8 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C31 #9 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 N1 #11 3.140 1.877 3.491 -1.614 9.510 4.162 0.130
C21 #13 C23 #1 2.998 1.892 3.076 -1.184 0.829 4.193 0.068
C21 #13 C25 #3 4.114 -0.067 0.086 -0.153 -0.911 4.193 0.068
C21 #13 C28 #6 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C21 #13 C30 #8 2.802 3.858 5.678 -1.821 -1.329 4.193 0.068
C22 #14 C24 #2 2.998 1.892 3.077 -1.185 0.829 4.193 0.068
C22 #14 C25 #3 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C22 #14 C28 #6 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C22 #14 C31 #9 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068
H25 #15 C23 #1 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H25 #15 C27 #5 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H25 #15 C28 #6 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H25 #15 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H26 #16 C23 #1 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H26 #16 C24 #2 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H26 #16 C28 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H26 #16 H25 #15 2.466 0.062 0.207 -0.145 2.227 2.970 0.022
H27 #17 C23 #1 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H27 #17 C24 #2 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H27 #17 C25 #3 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H27 #17 H26 #16 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H29 #18 C23 #1 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H29 #18 C31 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H29 #18 C32 #10 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H29 #18 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H29 #18 C21 #13 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H30 #19 C32 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H30 #19 C21 #13 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H30 #19 C22 #14 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H30 #19 H29 #18 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H31 #20 C29 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H31 #20 C21 #13 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H31 #20 C22 #14 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H31 #20 H30 #19 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H10 #21 C24 #2 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 C28 #6 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C29 #7 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C21 #13 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 H29 #18 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H1 #22 C24 #2 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H1 #22 C25 #3 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H1 #22 C26 #4 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H1 #22 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H1 #22 C22 #14 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H1 #22 H27 #17 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H1 #22 H10 #21 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H2 #23 C29 #7 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H2 #23 C30 #8 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H2 #23 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H2 #23 C22 #14 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H2 #23 H31 #20 2.466 0.062 0.206 -0.145 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 981051406
New Structure Name/Conformational Index: BODKOU
2 Subject-molecule DOMAINS found
DOMAIN 1 contains atoms 1 to 16
DOMAIN 2 contains atoms 17 to 37
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C10 #1 CR S11 #2 S C12 #3 C=N S13 #4 S
C14 #5 CR N15 #6 NR N16 #7 N=C C17 #8 CR
H8 #9 HC H9 #10 HC H10 #11 HC H13 #12 HC
H14 #13 HC H15 #14 HC H1 #15 HC H2 #16 HNR
N26 #17 N5B C27 #18 C5A S28 #19 STHI C29 #20 C5A
N30 #21 NC=N N18 #22 NC=O C19 #23 C=ON O20 #24 O=CN
C21 #25 C=N N22 #26 N=C O23 #27 OR H16 #28 HNCO
H17 #29 HNCO H18 #30 HC H19 #31 HC H20 #32 HC
H24 #33 HNCN H25 #34 HNCN C24 #35 CR C25 #36 C5B
H3 #37 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C10 #1 1 S11 #2 15 C12 #3 3 S13 #4 15
C14 #5 1 N15 #6 8 N16 #7 9 C17 #8 1
H8 #9 5 H9 #10 5 H10 #11 5 H13 #12 5
H14 #13 5 H15 #14 5 H1 #15 5 H2 #16 23
N26 #17 66 C27 #18 63 S28 #19 44 C29 #20 63
N30 #21 40 N18 #22 10 C19 #23 3 O20 #24 7
C21 #25 3 N22 #26 9 O23 #27 6 H16 #28 28
H17 #29 28 H18 #30 5 H19 #31 5 H20 #32 5
H24 #33 28 H25 #34 28 C24 #35 1 C25 #36 64
H3 #37 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C10 #1 0.000 S11 #2 0.000 C12 #3 0.000 S13 #4 0.000
C14 #5 0.000 N15 #6 0.000 N16 #7 0.000 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.000
N26 #17 0.000 C27 #18 0.000 S28 #19 0.000 C29 #20 0.000
N30 #21 0.000 N18 #22 0.000 C19 #23 0.000 O20 #24 0.000
C21 #25 0.000 N22 #26 0.000 O23 #27 0.000 H16 #28 0.000
H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.000 H25 #34 0.000 C24 #35 0.000 C25 #36 0.000
H3 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C10 #1 0.230 S11 #2 -0.371 C12 #3 0.732 S13 #4 -0.371
C14 #5 0.500 N15 #6 -0.577 N16 #7 -0.503 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.360
N26 #17 -0.565 C27 #18 0.462 S28 #19 -0.080 C29 #20 -0.110
N30 #21 -0.884 N18 #22 -0.800 C19 #23 0.630 O20 #24 -0.570
C21 #25 0.536 N22 #26 -0.513 O23 #27 -0.217 H16 #28 0.370
H17 #29 0.370 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.400 H25 #34 0.400 C24 #35 0.280 C25 #36 0.141
H3 #37 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.36917
Bond Stretching 1.93877
Angle Bending 13.43465
Out-of-Plane Bending -2.23423
Stretch-Bend 0.51517
Bond Torsion
Rotatable Bonds 2.26007
Ring Bonds 5.73467
Total Torsion 7.99474
Nonbonded
vdW Repulsion 36.25711
vdW Attraction -27.47075
Net vdW 8.78636
Electrostatic -7.06628
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C10 #1 S11 #2 1 15 0 1.803 1.805 -0.002 0.001 2.893
C10 #1 H8 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H9 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H10 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
S11 #2 C12 #3 15 3 0 1.732 1.748 -0.016 0.065 3.536
C12 #3 S13 #4 3 15 0 1.742 1.748 -0.006 0.008 3.536
C12 #3 N16 #7 3 9 0 1.301 1.290 0.011 0.089 10.077
S13 #4 C14 #5 15 1 0 1.812 1.805 0.007 0.009 2.893
C14 #5 N15 #6 1 8 0 1.464 1.451 0.013 0.059 5.084
C14 #5 C17 #8 1 1 0 1.519 1.508 0.011 0.035 4.258
C14 #5 H1 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
N15 #6 N16 #7 8 9 0 1.366 1.342 0.024 0.183 4.581
N15 #6 H2 #16 8 23 0 1.022 1.019 0.003 0.004 6.490
C17 #8 H13 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H14 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H15 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
N26 #17 C27 #18 66 63 0 1.307 1.313 -0.006 0.018 8.326
N26 #17 C25 #36 66 64 0 1.398 1.369 0.029 0.259 4.456
C27 #18 S28 #19 63 44 0 1.713 1.717 -0.004 0.004 3.589
C27 #18 N30 #21 63 40 0 1.343 1.348 -0.005 0.013 6.733
S28 #19 C29 #20 44 63 0 1.713 1.717 -0.004 0.004 3.589
C29 #20 C25 #36 63 64 0 1.385 1.377 0.008 0.030 7.118
C29 #20 H3 #37 63 5 0 1.081 1.080 0.001 0.001 5.531
N30 #21 H24 #33 40 28 0 1.014 1.018 -0.004 0.007 6.576
N30 #21 H25 #34 40 28 0 1.012 1.018 -0.006 0.016 6.576
N18 #22 C19 #23 10 3 0 1.371 1.369 0.002 0.003 5.829
N18 #22 H16 #28 10 28 0 1.014 1.015 -0.001 0.001 6.663
N18 #22 H17 #29 10 28 0 1.023 1.015 0.008 0.029 6.663
C19 #23 O20 #24 3 7 0 1.221 1.222 -0.001 0.001 12.950
C19 #23 C21 #25 3 3 1 1.529 1.489 0.040 0.473 4.418
C21 #25 N22 #26 3 9 0 1.306 1.290 0.016 0.174 10.077
C21 #25 C25 #36 3 64 1 1.465 1.431 0.034 0.409 5.288
N22 #26 O23 #27 9 6 0 1.403 1.395 0.008 0.020 4.491
O23 #27 C24 #35 6 1 0 1.424 1.418 0.006 0.012 5.047
H18 #30 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H19 #31 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H20 #32 C24 #35 5 1 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9388
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 109.609 1.235 0.019 0.576
S11 C10 #1 H9 15 1 5 0 110.811 109.609 1.202 0.018 0.576
S11 C10 #1 H10 15 1 5 0 109.138 109.609 -0.471 0.003 0.576
H8 C10 #1 H9 5 1 5 0 109.461 108.836 0.625 0.004 0.516
H8 C10 #1 H10 5 1 5 0 108.294 108.836 -0.542 0.003 0.516
H9 C10 #1 H10 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
C10 S11 #2 C12 1 15 3 0 99.920 97.326 2.594 0.192 1.325
S11 C12 #3 S13 15 3 15 0 118.176 115.620 2.556 0.156 1.109
S11 C12 #3 N16 15 3 9 0 124.131 119.679 4.452 0.436 1.036
S13 C12 #3 N16 15 3 9 0 117.634 119.679 -2.045 0.096 1.036
C12 S13 #4 C14 3 15 1 0 88.513 97.326 -8.813 2.395 1.325
S13 C14 #5 N15 15 1 8 0 105.415 112.356 -6.941 1.240 1.120
S13 C14 #5 C17 15 1 1 0 111.353 107.397 3.956 0.248 0.743
S13 C14 #5 H1 15 1 5 0 108.365 109.609 -1.244 0.020 0.576
N15 C14 #5 C17 8 1 1 0 110.717 108.290 2.427 0.099 0.777
N15 C14 #5 H1 8 1 5 0 109.979 110.297 -0.318 0.001 0.653
C17 C14 #5 H1 1 1 5 0 110.851 110.549 0.302 0.001 0.636
C14 N15 #6 N16 1 8 9 0 115.507 114.240 1.267 0.041 1.182
C14 N15 #6 H2 1 8 23 0 111.377 109.062 2.315 0.088 0.763
N16 N15 #6 H2 9 8 23 0 112.118 108.864 3.254 0.189 0.832
C12 N16 #7 N15 3 9 8 0 111.013 108.822 2.191 0.144 1.386
C14 C17 #8 H13 1 1 5 0 111.067 110.549 0.518 0.004 0.636
C14 C17 #8 H14 1 1 5 0 110.574 110.549 0.025 0.000 0.636
C14 C17 #8 H15 1 1 5 0 112.147 110.549 1.598 0.035 0.636
H13 C17 #8 H14 5 1 5 0 107.359 108.836 -1.477 0.025 0.516
H13 C17 #8 H15 5 1 5 0 108.031 108.836 -0.805 0.007 0.516
H14 C17 #8 H15 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
C27 N26 #17 C25 63 66 64 0 110.866 103.779 7.087 1.262 1.206
N26 C27 #18 S28 66 63 44 0 115.409 114.516 0.893 0.015 0.854
N26 C27 #18 N30 66 63 40 0 123.032 130.926 -7.894 1.355 0.940
S28 C27 #18 N30 44 63 40 0 121.549 125.881 -4.332 0.400 0.943
C27 S28 #19 C29 63 44 63 0 89.711 88.495 1.216 0.063 1.962
S28 C29 #20 C25 44 63 64 0 110.494 108.480 2.014 0.075 0.853
S28 C29 #20 H3 44 63 5 0 120.497 126.141 -5.644 0.285 0.393
C25 C29 #20 H3 64 63 5 0 129.007 131.721 -2.714 0.095 0.577
C27 N30 #21 H24 63 40 28 0 114.664 116.188 -1.524 0.034 0.670
C27 N30 #21 H25 63 40 28 0 117.377 116.188 1.189 0.021 0.670
H24 N30 #21 H25 28 40 28 0 113.922 109.160 4.762 0.269 0.560
C19 N18 #22 H16 3 10 28 0 116.274 120.277 -4.003 0.208 0.575
C19 N18 #22 H17 3 10 28 0 114.841 120.277 -5.436 0.387 0.575
H16 N18 #22 H17 28 10 28 0 115.011 115.630 -0.619 0.004 0.435
N18 C19 #23 O20 10 3 7 0 123.638 127.152 -3.514 0.252 0.907
N18 C19 #23 C21 10 3 3 1 115.115 110.421 4.694 0.527 1.129
O20 C19 #23 C21 7 3 3 1 121.233 117.024 4.209 0.346 0.919
C19 C21 #25 N22 3 3 9 1 122.139 115.704 6.435 0.910 1.050
C19 C21 #25 C25 3 3 64 2 120.000 118.840 1.160 0.026 0.880
N22 C21 #25 C25 9 3 64 1 117.849 117.060 0.789 0.014 1.053
C21 N22 #26 O23 3 9 6 0 112.621 106.872 5.749 1.098 1.579
N22 O23 #27 C24 9 6 1 0 108.156 106.496 1.660 0.097 1.628
O23 C24 #35 H18 6 1 5 0 110.243 108.577 1.666 0.047 0.781
O23 C24 #35 H19 6 1 5 0 110.244 108.577 1.667 0.047 0.781
O23 C24 #35 H20 6 1 5 0 108.360 108.577 -0.217 0.001 0.781
H18 C24 #35 H19 5 1 5 0 110.264 108.836 1.428 0.023 0.516
H18 C24 #35 H20 5 1 5 0 108.852 108.836 0.016 0.000 0.516
H19 C24 #35 H20 5 1 5 0 108.829 108.836 -0.007 0.000 0.516
N26 C25 #36 C29 66 64 63 0 113.506 111.621 1.885 0.080 1.038
N26 C25 #36 C21 66 64 3 1 121.459 121.821 -0.362 0.003 0.949
C29 C25 #36 C21 63 64 3 1 125.033 124.890 0.143 0.000 0.828
TOTAL ANGLE STRAIN ENERGY = 13.4346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 1.235 -0.002 -0.002 0.255
H8 C10 #1 S11 5 1 15 0 110.844 1.235 0.000 0.000 0.018
S11 C10 #1 H9 15 1 5 0 110.811 1.202 -0.002 -0.002 0.255
H9 C10 #1 S11 5 1 15 0 110.811 1.202 0.000 0.000 0.018
S11 C10 #1 H10 15 1 5 0 109.138 -0.471 -0.002 0.001 0.255
H10 C10 #1 S11 5 1 15 0 109.138 -0.471 0.000 0.000 0.018
H8 C10 #1 H9 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H9 C10 #1 H8 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H8 C10 #1 H10 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H10 C10 #1 H8 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H9 C10 #1 H10 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
H10 C10 #1 H9 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
C10 S11 #2 C12 1 15 3 0 99.920 2.594 -0.002 -0.004 0.300
C12 S11 #2 C10 3 15 1 0 99.920 2.594 -0.016 -0.031 0.300
S11 C12 #3 S13 15 3 15 0 118.176 2.556 -0.016 -0.050 0.500
S13 C12 #3 S11 15 3 15 0 118.176 2.556 -0.006 -0.018 0.500
S11 C12 #3 N16 15 3 9 0 124.131 4.452 -0.016 -0.088 0.500
N16 C12 #3 S11 9 3 15 0 124.131 4.452 0.011 0.038 0.300
S13 C12 #3 N16 15 3 9 0 117.634 -2.045 -0.006 0.015 0.500
N16 C12 #3 S13 9 3 15 0 117.634 -2.045 0.011 -0.017 0.300
C12 S13 #4 C14 3 15 1 0 88.513 -8.813 -0.006 0.038 0.300
C14 S13 #4 C12 1 15 3 0 88.513 -8.813 0.007 -0.044 0.300
S13 C14 #5 N15 15 1 8 0 105.415 -6.941 0.007 -0.058 0.500
N15 C14 #5 S13 8 1 15 0 105.415 -6.941 0.013 -0.067 0.300
S13 C14 #5 C17 15 1 1 0 111.353 3.956 0.007 0.014 0.217
C17 C14 #5 S13 1 1 15 0 111.353 3.956 0.011 0.015 0.139
S13 C14 #5 H1 15 1 5 0 108.365 -1.244 0.007 -0.005 0.255
H1 C14 #5 S13 5 1 15 0 108.365 -1.244 0.002 0.000 0.018
N15 C14 #5 C17 8 1 1 0 110.717 2.427 0.013 0.022 0.282
C17 C14 #5 N15 1 1 8 0 110.717 2.427 0.011 0.009 0.136
N15 C14 #5 H1 8 1 5 0 109.979 -0.318 0.013 -0.004 0.358
H1 C14 #5 N15 5 1 8 0 109.979 -0.318 0.002 0.000 0.027
C17 C14 #5 H1 1 1 5 0 110.851 0.302 0.011 0.002 0.227
H1 C14 #5 C17 5 1 1 0 110.851 0.302 0.002 0.000 0.070
C14 N15 #6 N16 1 8 9 0 115.507 1.267 0.013 0.012 0.300
N16 N15 #6 C14 9 8 1 0 115.507 1.267 0.024 0.023 0.300
C14 N15 #6 H2 1 8 23 0 111.377 2.315 0.013 0.023 0.309
H2 N15 #6 C14 23 8 1 0 111.377 2.315 0.003 0.002 0.135
N16 N15 #6 H2 9 8 23 0 112.118 3.254 0.024 0.059 0.300
H2 N15 #6 N16 23 8 9 0 112.118 3.254 0.003 0.002 0.100
C12 N16 #7 N15 3 9 8 0 111.013 2.191 0.011 0.018 0.300
N15 N16 #7 C12 8 9 3 0 111.013 2.191 0.024 0.040 0.300
C14 C17 #8 H13 1 1 5 0 111.067 0.518 0.011 0.003 0.227
H13 C17 #8 C14 5 1 1 0 111.067 0.518 0.003 0.000 0.070
C14 C17 #8 H14 1 1 5 0 110.574 0.025 0.011 0.000 0.227
H14 C17 #8 C14 5 1 1 0 110.574 0.025 0.003 0.000 0.070
C14 C17 #8 H15 1 1 5 0 112.147 1.598 0.011 0.010 0.227
H15 C17 #8 C14 5 1 1 0 112.147 1.598 0.003 0.001 0.070
H13 C17 #8 H14 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H14 C17 #8 H13 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H13 C17 #8 H15 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H15 C17 #8 H13 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H14 C17 #8 H15 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
H15 C17 #8 H14 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
C27 N26 #17 C25 63 66 64 0 110.866 7.087 -0.006 -0.021 0.213
C25 N26 #17 C27 64 66 63 0 110.866 7.087 0.029 -0.090 -0.173
N26 C27 #18 S28 66 63 44 0 115.409 0.893 -0.006 -0.005 0.365
S28 C27 #18 N26 44 63 66 0 115.409 0.893 -0.004 -0.005 0.542
N26 C27 #18 N30 66 63 40 0 123.032 -7.894 -0.006 0.033 0.300
N30 C27 #18 N26 40 63 66 0 123.032 -7.894 -0.005 0.031 0.300
S28 C27 #18 N30 44 63 40 0 121.549 -4.332 -0.004 0.020 0.500
N30 C27 #18 S28 40 63 44 0 121.549 -4.332 -0.005 0.017 0.300
C27 S28 #19 C29 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
C29 S28 #19 C27 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
S28 C29 #20 C25 44 63 64 0 110.494 2.014 -0.004 -0.011 0.581
C25 C29 #20 S28 64 63 44 0 110.494 2.014 0.008 0.017 0.426
S28 C29 #20 H3 44 63 5 0 120.497 -5.644 -0.004 0.024 0.446
H3 C29 #20 S28 5 63 44 0 120.497 -5.644 0.001 0.000 -0.015
C25 C29 #20 H3 64 63 5 0 129.007 -2.714 0.008 -0.019 0.370
H3 C29 #20 C25 5 63 64 0 129.007 -2.714 0.001 0.000 0.055
C27 N30 #21 H24 63 40 28 0 114.664 -1.524 -0.005 0.006 0.300
H24 N30 #21 C27 28 40 63 0 114.664 -1.524 -0.004 0.001 0.100
C27 N30 #21 H25 63 40 28 0 117.377 1.189 -0.005 -0.005 0.300
H25 N30 #21 C27 28 40 63 0 117.377 1.189 -0.006 -0.002 0.100
H24 N30 #21 H25 28 40 28 0 113.922 4.762 -0.004 -0.004 0.094
H25 N30 #21 H24 28 40 28 0 113.922 4.762 -0.006 -0.007 0.094
C19 N18 #22 H16 3 10 28 0 116.274 -4.003 0.002 -0.003 0.137
H16 N18 #22 C19 28 10 3 0 116.274 -4.003 -0.001 0.001 0.066
C19 N18 #22 H17 3 10 28 0 114.841 -5.436 0.002 -0.005 0.137
H17 N18 #22 C19 28 10 3 0 114.841 -5.436 0.008 -0.007 0.066
H16 N18 #22 H17 28 10 28 0 115.011 -0.619 -0.001 0.000 0.081
H17 N18 #22 H16 28 10 28 0 115.011 -0.619 0.008 -0.001 0.081
N18 C19 #23 O20 10 3 7 0 123.638 -3.514 0.002 -0.008 0.353
O20 C19 #23 N18 7 3 10 0 123.638 -3.514 -0.001 0.007 0.771
N18 C19 #23 C21 10 3 3 1 115.115 4.694 0.002 0.009 0.300
C21 C19 #23 N18 3 3 10 1 115.115 4.694 0.040 0.142 0.300
O20 C19 #23 C21 7 3 3 1 121.233 4.209 -0.001 -0.010 0.866
C21 C19 #23 O20 3 3 7 1 121.233 4.209 0.040 -0.039 -0.093
C19 C21 #25 N22 3 3 9 1 122.139 6.435 0.040 0.195 0.300
N22 C21 #25 C19 9 3 3 1 122.139 6.435 0.016 0.076 0.300
C19 C21 #25 C25 3 3 64 3 120.000 1.160 0.040 0.035 0.300
C25 C21 #25
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