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OPTIMOL: Molecular and Macromolecular Optimization Package 17-Nov-98 16:01:23
SGI double-precision version ... Updated 5/6/98
SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
MMFF FORCE FIELD being read in ...
Parameters are being taken from /usr/local/data/mmff94_b/
99 ATOM-TYPE DEFINITIONS READ FROM /usr/local/data/mmff94_b/MMFFDEF.PAR
95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
99 VDW PARAMETERS READ FROM MMFFVDW.PAR
493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
Enter the format for the SUBJECT MOLECULE
FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4): # 0
Enter the input file name: # mmff94_opti.ffd
INPUT FILE: mmff94_opti.ffd
Subject Molecule:
9832115501
Structure Name: AGLYSL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23
H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8
O5 #9 6 O6 #10 7
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR
H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR
O5 #9 OC=O O6 #10 O=CO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360
H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990
O5 #9 -0.650 O6 #10 -0.570
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000
O5 #9 0.000 O6 #10 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.87431
Bond Stretching 0.55761
Angle Bending 1.38426
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24441
Bond Torsion
Rotatable Bonds -4.71337
Ring Bonds 0.00000
Total Torsion -4.71337
Nonbonded
vdW Repulsion 6.38967
vdW Attraction -3.60342
Net vdW 2.78625
Electrostatic 26.61515
RMS gradient = 5.66E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 3 0 1.529 1.492 0.037 0.374 4.190
C1 #1 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 H6 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 N1 #8 1 8 0 1.471 1.451 0.020 0.146 5.084
C2 #2 O5 #9 3 6 0 1.354 1.355 -0.001 0.001 5.801
C2 #2 O6 #10 3 7 0 1.223 1.222 0.001 0.001 12.950
H1 #3 N1 #8 23 8 0 1.024 1.019 0.005 0.011 6.490
H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.011 6.490
H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403
TOTAL BOND STRAIN ENERGY = 0.5576
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 108.385 0.442 0.003 0.650
C2 C1 #1 H6 3 1 5 0 108.826 108.385 0.441 0.003 0.650
C2 C1 #1 N1 3 1 8 0 111.372 105.837 5.535 0.773 1.197
H5 C1 #1 H6 5 1 5 0 109.730 108.836 0.894 0.009 0.516
H5 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653
H6 C1 #1 N1 5 1 8 0 109.035 110.297 -1.262 0.023 0.653
C1 C2 #2 O5 1 3 6 0 112.959 109.716 3.243 0.235 1.043
C1 C2 #2 O6 1 3 7 0 124.633 124.410 0.223 0.001 0.938
O5 C2 #2 O6 6 3 7 0 122.408 124.425 -2.017 0.104 1.155
C1 N1 #8 H1 1 8 23 0 107.948 109.062 -1.114 0.021 0.763
C1 N1 #8 H3 1 8 23 0 107.948 109.062 -1.114 0.021 0.763
H1 N1 #8 H3 23 8 23 0 103.024 105.998 -2.974 0.118 0.595
C2 O5 #9 H7 3 6 24 0 113.957 111.948 2.009 0.051 0.583
TOTAL ANGLE STRAIN ENERGY = 1.3843
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 0.442 0.037 0.006 0.157
H5 C1 #1 C2 5 1 3 0 108.827 0.442 0.001 0.000 0.115
C2 C1 #1 H6 3 1 5 0 108.826 0.441 0.037 0.006 0.157
H6 C1 #1 C2 5 1 3 0 108.826 0.441 0.001 0.000 0.115
C2 C1 #1 N1 3 1 8 0 111.372 5.535 0.037 0.152 0.300
N1 C1 #1 C2 8 1 3 0 111.372 5.535 0.020 0.085 0.300
H5 C1 #1 H6 5 1 5 0 109.730 0.894 0.001 0.000 0.115
H6 C1 #1 H5 5 1 5 0 109.730 0.894 0.001 0.000 0.115
H5 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027
N1 C1 #1 H5 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358
H6 C1 #1 N1 5 1 8 0 109.035 -1.262 0.001 0.000 0.027
N1 C1 #1 H6 8 1 5 0 109.035 -1.262 0.020 -0.023 0.358
C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.037 0.101 0.338
O5 C2 #2 C1 6 3 1 0 112.959 3.243 -0.001 -0.008 0.732
C1 C2 #2 O6 1 3 7 0 124.633 0.223 0.037 0.003 0.154
O6 C2 #2 C1 7 3 1 0 124.633 0.223 0.001 0.001 0.856
O5 C2 #2 O6 6 3 7 0 122.408 -2.017 -0.001 0.004 0.494
O6 C2 #2 O5 7 3 6 0 122.408 -2.017 0.001 -0.003 0.578
C1 N1 #8 H1 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H1 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135
C1 N1 #8 H3 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H3 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135
H1 N1 #8 H3 23 8 23 0 103.024 -2.974 0.005 -0.007 0.190
H3 N1 #8 H1 23 8 23 0 103.024 -2.974 0.005 -0.007 0.190
C2 O5 #9 H7 3 6 24 0 113.957 2.009 -0.001 -0.002 0.215
H7 O5 #9 C2 24 6 3 0 113.957 2.009 -0.005 -0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2444
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 O5 O6 #10 1 3 6 7 0.000 0.000 0.141
C1 C2 O6 O5 #9 1 3 7 6 0.000 0.000 0.141
O5 C2 O6 C1 #1 6 3 7 1 0.000 0.000 0.141
C1 N1 H1 H3 #4 1 8 23 23 62.843 0.000 0.000
C1 N1 H3 H1 #3 1 8 23 23 -62.843 0.000 0.000
H1 N1 H3 C1 #1 23 8 23 1 60.321 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 O5 #9 H7 1 3 6 24 0 0.000 -1.711 -1.166 5.078 -0.545
C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.364 -0.196 0.000 -0.300 0.500
C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.363 -0.196 0.000 -0.300 0.500
H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.742 -0.463 -0.152 -0.440 0.357
H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.469 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.469 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.742 -0.463 -0.152 -0.440 0.357
H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.771 -0.466 0.000 -0.624 0.330
H5 C1 #1 C2 #2 O6 5 1 3 7 0 120.229 -0.579 0.659 -1.407 0.308
H6 C1 #1 C2 #2 O5 5 1 3 6 0 59.772 -0.466 0.000 -0.624 0.330
H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.229 -0.579 0.659 -1.407 0.308
H7 O5 #9 C2 #2 O6 24 6 3 7 0 -180.000 0.000 1.662 6.152 -0.058
N1 C1 #1 C2 #2 O5 8 1 3 6 0 -180.000 0.000 0.000 0.400 0.300
N1 C1 #1 C2 #2 O6 8 1 3 7 0 -0.001 0.400 0.000 0.400 0.400
TOTAL TORSION STRAIN ENERGY = -4.7134
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.688 2.786 6.390 -3.603 26.615 -4.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #3 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H3 #4 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H5 #5 H1 #3 2.399 0.023 0.137 -0.114 0.000 2.792 0.021
H5 #5 H3 #4 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H1 #3 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H3 #4 2.399 0.023 0.137 -0.114 0.000 2.792 0.021
H7 #7 C1 #1 2.402 0.685 1.177 -0.492 16.809 3.276 0.033
H7 #7 H5 #5 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #7 H6 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
O5 #9 H5 #5 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 H6 #6 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 N1 #8 3.684 -0.065 0.112 -0.176 42.925 3.827 0.069
O6 #10 H5 #5 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 H6 #6 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 N1 #8 2.784 1.431 2.444 -1.013 49.596 3.805 0.067
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # obey
Enter the name of the file to be OBEYed: # ../ENERGY.OBY
OBEY FILE: ../ENERGY.OBY
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: AMHTAR01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6
O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1
C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5
H3 #13 21 H4 #14 21 H5 #15 24
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR
O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR
C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC
H3 #13 HOR H4 #14 HOR H5 #15 HOCO
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680
O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341
C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000
H3 #13 0.400 H4 #14 0.400 H5 #15 0.500
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.18011
Bond Stretching 1.56387
Angle Bending 6.83749
Out-of-Plane Bending 0.22430
Stretch-Bend 0.52776
Bond Torsion
Rotatable Bonds 1.71172
Ring Bonds 0.00000
Total Torsion 1.71172
Nonbonded
vdW Repulsion 22.39323
vdW Attraction -12.61439
Net vdW 9.77884
Electrostatic 45.53613
RMS gradient = 3.88E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 6 3 0 1.356 1.355 0.001 0.000 5.801
O1 #1 H5 #15 6 24 0 0.978 0.981 -0.003 0.005 7.403
O2 #2 C1 #7 7 3 0 1.223 1.222 0.001 0.002 12.950
O3 #3 C2 #8 6 1 0 1.433 1.418 0.015 0.077 5.047
O3 #3 H3 #13 6 21 0 0.983 0.972 0.011 0.072 7.794
O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.374 5.047
O4 #4 H4 #14 6 21 0 0.987 0.972 0.015 0.117 7.794
O5 #5 C4 #10 32 41 0 1.262 1.261 0.001 0.001 9.756
O6 #6 C4 #10 32 41 0 1.269 1.261 0.008 0.043 9.756
C1 #7 C2 #8 3 1 0 1.527 1.492 0.035 0.347 4.190
C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.131 4.258
C2 #8 H1 #11 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #9 C4 #10 1 41 0 1.549 1.510 0.039 0.385 3.830
C3 #9 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.5639
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 111.948 -10.195 1.423 0.583
C2 O3 #3 H3 1 6 21 0 103.387 106.503 -3.116 0.172 0.793
C3 O4 #4 H4 1 6 21 0 102.115 106.503 -4.388 0.345 0.793
O1 C1 #7 O2 6 3 7 0 118.208 124.425 -6.217 1.021 1.155
O1 C1 #7 C2 6 3 1 0 113.158 109.716 3.442 0.264 1.043
O2 C1 #7 C2 7 3 1 0 128.502 124.410 4.092 0.334 0.938
O3 C2 #8 C1 6 1 3 0 111.832 104.112 7.720 0.653 0.528
O3 C2 #8 C3 6 1 1 0 112.063 108.133 3.930 0.327 0.992
O3 C2 #8 H1 6 1 5 0 106.125 108.577 -2.452 0.105 0.781
C1 C2 #8 C3 3 1 1 0 110.349 107.517 2.832 0.134 0.777
C1 C2 #8 H1 3 1 5 0 105.559 108.385 -2.826 0.116 0.650
C3 C2 #8 H1 1 1 5 0 110.636 110.549 0.087 0.000 0.636
O4 C3 #9 C2 6 1 1 0 112.679 108.133 4.546 0.435 0.992
O4 C3 #9 C4 6 1 41 0 108.503 106.467 2.036 0.119 1.333
O4 C3 #9 H2 6 1 5 0 106.427 108.577 -2.150 0.080 0.781
C2 C3 #9 C4 1 1 41 0 111.159 98.422 12.737 1.069 0.330
C2 C3 #9 H2 1 1 5 0 110.663 110.549 0.114 0.000 0.636
C4 C3 #9 H2 41 1 5 0 107.144 108.904 -1.760 0.036 0.525
O5 C4 #10 O6 32 41 32 0 129.868 130.600 -0.732 0.014 1.181
O5 C4 #10 C3 32 41 1 0 116.884 114.689 2.195 0.126 1.209
O6 C4 #10 C3 32 41 1 0 113.159 114.689 -1.530 0.063 1.209
TOTAL ANGLE STRAIN ENERGY = 6.8375
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 -10.195 0.001 -0.006 0.215
H5 O1 #1 C1 24 6 3 0 101.753 -10.195 -0.003 0.005 0.064
C2 O3 #3 H3 1 6 21 0 103.387 -3.116 0.015 -0.030 0.256
H3 O3 #3 C2 21 6 1 0 103.387 -3.116 0.011 -0.013 0.143
C3 O4 #4 H4 1 6 21 0 102.115 -4.388 0.033 -0.094 0.256
H4 O4 #4 C3 21 6 1 0 102.115 -4.388 0.015 -0.023 0.143
O1 C1 #7 O2 6 3 7 0 118.208 -6.217 0.001 -0.008 0.494
O2 C1 #7 O1 7 3 6 0 118.208 -6.217 0.001 -0.012 0.578
O1 C1 #7 C2 6 3 1 0 113.158 3.442 0.001 0.007 0.732
C2 C1 #7 O1 1 3 6 0 113.158 3.442 0.035 0.103 0.338
O2 C1 #7 C2 7 3 1 0 128.502 4.092 0.001 0.012 0.856
C2 C1 #7 O2 1 3 7 0 128.502 4.092 0.035 0.056 0.154
O3 C2 #8 C1 6 1 3 0 111.832 7.720 0.015 0.131 0.456
C1 C2 #8 O3 3 1 6 0 111.832 7.720 0.035 -0.025 -0.036
O3 C2 #8 C3 6 1 1 0 112.063 3.930 0.015 0.061 0.417
C3 C2 #8 O3 1 1 6 0 112.063 3.930 0.021 0.036 0.173
O3 C2 #8 H1 6 1 5 0 106.125 -2.452 0.015 -0.040 0.436
H1 C2 #8 O3 5 1 6 0 106.125 -2.452 0.005 0.000 0.013
C1 C2 #8 C3 3 1 1 0 110.349 2.832 0.035 0.023 0.092
C3 C2 #8 C1 1 1 3 0 110.349 2.832 0.021 0.032 0.211
C1 C2 #8 H1 3 1 5 0 105.559 -2.826 0.035 -0.039 0.157
H1 C2 #8 C1 5 1 3 0 105.559 -2.826 0.005 -0.004 0.115
C3 C2 #8 H1 1 1 5 0 110.636 0.087 0.021 0.001 0.227
H1 C2 #8 C3 5 1 1 0 110.636 0.087 0.005 0.000 0.070
O4 C3 #9 C2 6 1 1 0 112.679 4.546 0.033 0.158 0.417
C2 C3 #9 O4 1 1 6 0 112.679 4.546 0.021 0.042 0.173
O4 C3 #9 C4 6 1 41 0 108.503 2.036 0.033 0.051 0.300
C4 C3 #9 O4 41 1 6 0 108.503 2.036 0.039 0.060 0.300
O4 C3 #9 H2 6 1 5 0 106.427 -2.150 0.033 -0.078 0.436
H2 C3 #9 O4 5 1 6 0 106.427 -2.150 0.003 0.000 0.013
C2 C3 #9 C4 1 1 41 0 111.159 12.737 0.021 0.082 0.122
C4 C3 #9 C2 41 1 1 0 111.159 12.737 0.039 0.063 0.051
C2 C3 #9 H2 1 1 5 0 110.663 0.114 0.021 0.001 0.227
H2 C3 #9 C2 5 1 1 0 110.663 0.114 0.003 0.000 0.070
C4 C3 #9 H2 41 1 5 0 107.144 -1.760 0.039 -0.020 0.118
H2 C3 #9 C4 5 1 41 0 107.144 -1.760 0.003 -0.001 0.093
O5 C4 #10 O6 32 41 32 0 129.868 -0.732 0.001 -0.001 0.652
O6 C4 #10 O5 32 41 32 0 129.868 -0.732 0.008 -0.009 0.652
O5 C4 #10 C3 32 41 1 0 116.884 2.195 0.001 0.005 0.943
C3 C4 #10 O5 1 41 32 0 116.884 2.195 0.039 0.108 0.503
O6 C4 #10 C3 32 41 1 0 113.159 -1.530 0.008 -0.029 0.943
C3 C4 #10 O6 1 41 32 0 113.159 -1.530 0.039 -0.075 0.503
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5278
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #8 6 3 7 1 -3.505 0.038 0.141
O1 C1 C2 O2 #2 6 3 1 7 3.359 0.035 0.141
O2 C1 C2 O1 #1 7 3 1 6 -3.947 0.048 0.141
O5 C4 O6 C3 #9 32 41 32 1 3.296 0.042 0.178
O5 C4 C3 O6 #6 32 41 1 32 -2.836 0.031 0.178
O6 C4 C3 O5 #5 32 41 1 32 2.751 0.030 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2243
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 C2 #8 O3 6 3 1 6 0 -176.089 0.007 0.447 0.652 0.318
O1 C1 #7 C2 #8 C3 6 3 1 1 0 58.448 -0.331 -0.117 -0.333 0.202
O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.120 -0.478 0.000 -0.624 0.330
O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.584 1.660 1.662 6.152 -0.058
O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.382 -0.534 -0.395 0.730 -0.139
O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.845 0.580 0.825 0.139 0.325
O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.586 -0.669 0.659 -1.407 0.308
O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.271 1.417 0.408 1.397 0.961
O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.773 0.000 0.000 0.000 0.300
O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.706 0.002 -0.654 1.072 0.279
O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.061 -0.521 -0.679 -0.029 0.000
O4 C3 #9 C2 #8 H1 6 1 1 5 0 178.509 0.001 -0.654 1.072 0.279
O4 C3 #9 C4 #10 O5 6 1 41 32 0 137.174 0.277 0.000 0.600 0.000
O4 C3 #9 C4 #10 O6 6 1 41 32 0 -39.741 0.245 0.000 0.600 0.000
O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.736 0.061 0.000 1.263 0.000
O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.286 -0.096 0.000 0.000 -0.106
O6 C4 #10 C3 #9 C2 32 41 1 1 0 -164.179 0.094 0.000 1.263 0.000
O6 C4 #10 C3 #9 H2 32 41 1 5 0 74.798 -0.015 0.000 0.000 -0.106
C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.352 -0.006 -1.652 -1.660 0.283
C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.895 0.003 0.000 0.000 0.300
C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.962 -0.157 -0.256 0.058 0.000
C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.229 0.003 -1.166 5.078 -0.545
C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.726 0.220 0.000 0.270 0.237
C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.135 0.199 0.000 0.270 0.237
C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.195 0.135 0.000 0.000 0.200
C4 C3 #9 C2 #8 H1 41 1 1 5 0 -59.448 0.000 0.000 0.000 -0.141
H1 C2 #8 O3 #3 H3 5 1 6 21 0 61.731 0.226 0.596 -0.276 0.346
H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.485 -0.815 0.284 -1.386 0.314
H2 C3 #9 O4 #4 H4 5 1 6 21 0 -91.813 0.202 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.7117
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.027 9.779 22.393 -12.614 45.536 1.712
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.655 -0.074 0.054 -0.128 29.714 3.558 0.076
O3 #3 O2 #2 2.846 0.387 0.999 -0.612 33.333 3.526 0.076
O4 #4 O1 #1 3.493 -0.076 0.097 -0.172 41.432 3.558 0.076
O4 #4 O2 #2 3.681 -0.071 0.044 -0.115 34.502 3.526 0.076
O4 #4 O3 #3 2.976 0.184 0.672 -0.487 38.057 3.558 0.076
O5 #5 O3 #3 2.832 0.570 1.278 -0.708 70.507 3.590 0.076
O5 #5 O4 #4 3.477 -0.073 0.114 -0.188 43.216 3.590 0.076
O6 #6 O3 #3 4.023 -0.055 0.017 -0.072 49.900 3.590 0.076
O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.234 3.590 0.076
C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.775 3.799 0.067
C1 #7 O5 #5 4.209 -0.053 0.020 -0.073 -46.246 3.823 0.068
C2 #8 O5 #5 2.703 2.014 3.251 -1.237 -27.765 3.795 0.069
C2 #8 O6 #6 3.654 -0.065 0.111 -0.177 -20.633 3.795 0.069
C3 #9 O1 #1 2.908 0.719 1.450 -0.731 -9.521 3.771 0.068
C3 #9 O2 #2 3.540 -0.057 0.136 -0.193 -6.880 3.747 0.067
C4 #10 O1 #1 4.323 -0.045 0.012 -0.057 -44.723 3.799 0.067
C4 #10 O3 #3 2.959 0.613 1.291 -0.678 -50.985 3.799 0.067
C4 #10 C1 #7 3.889 -0.067 0.092 -0.159 37.752 3.984 0.068
H1 #11 O1 #1 2.635 0.245 0.564 -0.319 0.000 3.325 0.035
H1 #11 O2 #2 3.090 -0.030 0.077 -0.107 0.000 3.280 0.036
H1 #11 O4 #4 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H1 #11 O5 #5 2.564 0.437 0.840 -0.403 0.000 3.368 0.034
H1 #11 C4 #10 2.785 0.317 0.624 -0.307 0.000 3.633 0.027
H2 #12 O1 #1 2.585 0.332 0.693 -0.361 0.000 3.325 0.035
H2 #12 O3 #3 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035
H2 #12 O5 #5 3.012 -0.004 0.138 -0.143 0.000 3.368 0.034
H2 #12 O6 #6 2.727 0.164 0.436 -0.271 0.000 3.368 0.034
H2 #12 C1 #7 2.736 0.404 0.748 -0.344 0.000 3.633 0.027
H2 #12 H1 #11 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H3 #13 O5 #5 2.087 0.045 0.164 -0.119 -55.947 2.494 0.019
H3 #13 C1 #7 3.255 -0.033 0.039 -0.071 19.861 3.299 0.033
H3 #13 C3 #9 2.555 0.297 0.628 -0.332 6.655 3.276 0.033
H3 #13 C4 #10 2.493 0.461 0.863 -0.402 47.324 3.299 0.033
H3 #13 H1 #11 2.221 0.138 0.324 -0.186 0.000 2.792 0.021
H4 #14 O6 #6 2.013 0.094 0.244 -0.150 -57.937 2.494 0.019
H4 #14 C2 #8 3.201 -0.033 0.044 -0.077 10.448 3.276 0.033
H4 #14 C4 #10 2.259 1.458 2.211 -0.753 39.083 3.299 0.033
H4 #14 H2 #12 2.444 0.009 0.109 -0.101 0.000 2.792 0.021
H5 #15 O2 #2 2.139 0.008 0.098 -0.090 -32.422 2.443 0.019
H5 #15 C2 #8 3.198 -0.032 0.045 -0.077 13.076 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: AMPTRB10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 7 5
EXOCYCLIC MULT BOND 14 1
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38
C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38
C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1
N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28
H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD
C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD
C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR
N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN
H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620
C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620
C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143
N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400
H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000
C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000
N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.73262
Bond Stretching 2.42570
Angle Bending 9.35484
Out-of-Plane Bending 0.96178
Stretch-Bend 0.97863
Bond Torsion
Rotatable Bonds 7.52392
Ring Bonds 0.22420
Total Torsion 7.74812
Nonbonded
vdW Repulsion 49.73247
vdW Attraction -23.37900
Net vdW 26.35347
Electrostatic -66.55516
RMS gradient = 1.76E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.321 1.326 -0.005 0.015 7.432
N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.043 7.432
N1 #1 H1 #15 58 36 0 1.010 1.019 -0.009 0.043 6.610
C2 #2 N2 #3 37 40 0 1.376 1.398 -0.022 0.224 6.168
C2 #2 N3 #4 37 38 0 1.334 1.333 0.001 0.001 5.737
N2 #3 H21 #16 40 28 0 1.012 1.018 -0.006 0.017 6.576
N2 #3 H22 #17 40 28 0 1.021 1.018 0.003 0.003 6.576
N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.075 5.737
C4 #5 N4 #6 37 40 0 1.393 1.398 -0.005 0.011 6.168
C4 #5 C41 #7 37 37 0 1.401 1.374 0.027 0.270 5.573
N4 #6 H41 #18 40 28 0 1.015 1.018 -0.003 0.004 6.576
N4 #6 H42 #19 40 28 0 1.018 1.018 0.000 0.000 6.576
C41 #7 N5 #8 37 38 0 1.359 1.333 0.026 0.261 5.737
C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.307 5.573
N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.247 5.737
C6 #9 C61 #10 37 1 0 1.500 1.486 0.014 0.068 4.957
C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.158 5.573
C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.077 4.957
C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.343 5.737
C71 #12 H71 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C71 #12 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C71 #12 H73 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
N8 #13 C81 #14 38 37 0 1.358 1.333 0.025 0.253 5.737
TOTAL BOND STRAIN ENERGY = 2.4257
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.118 122.710 -0.592 0.008 0.996
C2 N1 #1 H1 37 58 36 0 120.599 118.713 1.886 0.050 0.650
C81 N1 #1 H1 37 58 36 0 117.240 118.713 -1.473 0.031 0.650
N1 C2 #2 N2 58 37 40 0 118.974 119.417 -0.443 0.005 1.103
N1 C2 #2 N3 58 37 38 0 122.959 128.362 -5.403 0.650 0.979
N2 C2 #2 N3 40 37 38 0 118.054 123.755 -5.701 0.759 1.024
C2 N2 #3 H21 37 40 28 0 119.132 110.288 8.844 1.065 0.662
C2 N2 #3 H22 37 40 28 0 110.328 110.288 0.040 0.000 0.662
H21 N2 #3 H22 28 40 28 0 112.985 109.160 3.825 0.175 0.560
C2 N3 #4 C4 37 38 37 0 116.506 115.406 1.100 0.029 1.085
N3 C4 #5 N4 38 37 40 0 115.497 123.755 -8.258 1.619 1.024
N3 C4 #5 C41 38 37 37 0 123.865 126.139 -2.274 0.069 0.596
N4 C4 #5 C41 40 37 37 0 120.455 121.633 -1.178 0.032 1.045
C4 N4 #6 H41 37 40 28 0 113.132 110.288 2.844 0.115 0.662
C4 N4 #6 H42 37 40 28 0 114.294 110.288 4.006 0.226 0.662
H41 N4 #6 H42 28 40 28 0 114.315 109.160 5.155 0.315 0.560
C4 C41 #7 N5 37 37 38 0 123.841 126.139 -2.298 0.070 0.596
C4 C41 #7 C81 37 37 37 0 115.383 119.977 -4.594 0.319 0.669
N5 C41 #7 C81 38 37 37 0 120.770 126.139 -5.369 0.391 0.596
C41 N5 #8 C6 37 38 37 0 118.194 115.406 2.788 0.181 1.085
N5 C6 #9 C61 38 37 1 0 116.708 118.432 -1.724 0.065 0.992
N5 C6 #9 C7 38 37 37 0 120.890 126.139 -5.249 0.373 0.596
C61 C6 #9 C7 1 37 37 0 122.402 120.419 1.983 0.068 0.803
C6 C61 #10 H61 37 1 5 0 110.432 109.491 0.941 0.012 0.627
C6 C61 #10 H62 37 1 5 0 110.698 109.491 1.207 0.020 0.627
C6 C61 #10 H63 37 1 5 0 110.433 109.491 0.942 0.012 0.627
H61 C61 #10 H62 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H61 C61 #10 H63 5 1 5 0 109.480 108.836 0.644 0.005 0.516
H62 C61 #10 H63 5 1 5 0 107.859 108.836 -0.977 0.011 0.516
C6 C7 #11 C71 37 37 1 0 121.920 120.419 1.501 0.039 0.803
C6 C7 #11 N8 37 37 38 0 121.359 126.139 -4.780 0.309 0.596
C71 C7 #11 N8 1 37 38 0 116.721 118.432 -1.711 0.064 0.992
C7 C71 #12 H71 37 1 5 0 110.655 109.491 1.164 0.018 0.627
C7 C71 #12 H72 37 1 5 0 110.439 109.491 0.948 0.012 0.627
C7 C71 #12 H73 37 1 5 0 110.439 109.491 0.948 0.012 0.627
H71 C71 #12 H72 5 1 5 0 107.859 108.836 -0.977 0.011 0.516
H71 C71 #12 H73 5 1 5 0 107.862 108.836 -0.974 0.011 0.516
H72 C71 #12 H73 5 1 5 0 109.511 108.836 0.675 0.005 0.516
C7 N8 #13 C81 37 38 37 0 117.616 115.406 2.210 0.114 1.085
N1 C81 #14 C41 58 37 37 0 119.167 120.052 -0.885 0.018 1.014
N1 C81 #14 N8 58 37 38 0 119.665 128.362 -8.697 1.722 0.979
C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596
TOTAL ANGLE STRAIN ENERGY = 9.3548
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.118 -0.592 -0.005 0.002 0.300
C81 N1 #1 C2 37 58 37 0 122.118 -0.592 0.009 -0.004 0.300
C2 N1 #1 H1 37 58 36 0 120.599 1.886 -0.005 -0.008 0.300
H1 N1 #1 C2 36 58 37 0 120.599 1.886 -0.009 -0.004 0.100
C81 N1 #1 H1 37 58 36 0 117.240 -1.473 0.009 -0.010 0.300
H1 N1 #1 C81 36 58 37 0 117.240 -1.473 -0.009 0.003 0.100
N1 C2 #2 N2 58 37 40 0 118.974 -0.443 -0.005 0.002 0.300
N2 C2 #2 N1 40 37 58 0 118.974 -0.443 -0.022 0.007 0.300
N1 C2 #2 N3 58 37 38 0 122.959 -5.403 -0.005 0.022 0.300
N3 C2 #2 N1 38 37 58 0 122.959 -5.403 0.001 -0.005 0.300
N2 C2 #2 N3 40 37 38 0 118.054 -5.701 -0.022 0.094 0.300
N3 C2 #2 N2 38 37 40 0 118.054 -5.701 0.001 -0.005 0.300
C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.207 0.423
H21 N2 #3 C2 28 40 37 0 119.132 8.844 -0.006 -0.025 0.186
C2 N2 #3 H22 37 40 28 0 110.328 0.040 -0.022 -0.001 0.423
H22 N2 #3 C2 28 40 37 0 110.328 0.040 0.003 0.000 0.186
H21 N2 #3 H22 28 40 28 0 112.985 3.825 -0.006 -0.005 0.094
H22 N2 #3 H21 28 40 28 0 112.985 3.825 0.003 0.002 0.094
C2 N3 #4 C4 37 38 37 0 116.506 1.100 0.001 -0.001 -0.342
C4 N3 #4 C2 37 38 37 0 116.506 1.100 0.014 -0.013 -0.342
N3 C4 #5 N4 38 37 40 0 115.497 -8.258 0.014 -0.085 0.300
N4 C4 #5 N3 40 37 38 0 115.497 -8.258 -0.005 0.031 0.300
N3 C4 #5 C41 38 37 37 0 123.865 -2.274 0.014 0.036 -0.466
C41 C4 #5 N3 37 37 38 0 123.865 -2.274 0.027 0.065 -0.424
N4 C4 #5 C41 40 37 37 0 120.455 -1.178 -0.005 0.013 0.901
C41 C4 #5 N4 37 37 40 0 120.455 -1.178 0.027 -0.034 0.429
C4 N4 #6 H41 37 40 28 0 113.132 2.844 -0.005 -0.015 0.423
H41 N4 #6 C4 28 40 37 0 113.132 2.844 -0.003 -0.004 0.186
C4 N4 #6 H42 37 40 28 0 114.294 4.006 -0.005 -0.021 0.423
H42 N4 #6 C4 28 40 37 0 114.294 4.006 0.000 -0.001 0.186
H41 N4 #6 H42 28 40 28 0 114.315 5.155 -0.003 -0.003 0.094
H42 N4 #6 H41 28 40 28 0 114.315 5.155 0.000 0.000 0.094
C4 C41 #7 N5 37 37 38 0 123.841 -2.298 0.027 0.065 -0.424
N5 C41 #7 C4 38 37 37 0 123.841 -2.298 0.026 0.069 -0.466
C4 C41 #7 C81 37 37 37 0 115.383 -4.594 0.027 0.126 -0.411
C81 C41 #7 C4 37 37 37 0 115.383 -4.594 0.028 0.135 -0.411
N5 C41 #7 C81 38 37 37 0 120.770 -5.369 0.026 0.162 -0.466
C81 C41 #7 N5 37 37 38 0 120.770 -5.369 0.028 0.163 -0.424
C41 N5 #8 C6 37 38 37 0 118.194 2.788 0.026 -0.062 -0.342
C6 N5 #8 C41 37 38 37 0 118.194 2.788 0.025 -0.060 -0.342
N5 C6 #9 C61 38 37 1 0 116.708 -1.724 0.025 -0.033 0.300
C61 C6 #9 N5 1 37 38 0 116.708 -1.724 0.014 -0.018 0.300
N5 C6 #9 C7 38 37 37 0 120.890 -5.249 0.025 0.154 -0.466
C7 C6 #9 N5 37 37 38 0 120.890 -5.249 0.020 0.113 -0.424
C61 C6 #9 C7 1 37 37 0 122.402 1.983 0.014 0.034 0.485
C7 C6 #9 C61 37 37 1 0 122.402 1.983 0.020 0.031 0.311
C6 C61 #10 H61 37 1 5 0 110.432 0.941 0.014 0.009 0.287
H61 C61 #10 C6 5 1 37 0 110.432 0.941 0.001 0.000 0.074
C6 C61 #10 H62 37 1 5 0 110.698 1.207 0.014 0.012 0.287
H62 C61 #10 C6 5 1 37 0 110.698 1.207 0.002 0.000 0.074
C6 C61 #10 H63 37 1 5 0 110.433 0.942 0.014 0.010 0.287
H63 C61 #10 C6 5 1 37 0 110.433 0.942 0.001 0.000 0.074
H61 C61 #10 H62 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H62 C61 #10 H61 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115
H61 C61 #10 H63 5 1 5 0 109.480 0.644 0.001 0.000 0.115
H63 C61 #10 H61 5 1 5 0 109.480 0.644 0.001 0.000 0.115
H62 C61 #10 H63 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115
H63 C61 #10 H62 5 1 5 0 107.859 -0.977 0.001 0.000 0.115
C6 C7 #11 C71 37 37 1 0 121.920 1.501 0.020 0.024 0.311
C71 C7 #11 C6 1 37 37 0 121.920 1.501 0.015 0.027 0.485
C6 C7 #11 N8 37 37 38 0 121.359 -4.780 0.020 0.103 -0.424
N8 C7 #11 C6 38 37 37 0 121.359 -4.780 0.030 0.166 -0.466
C71 C7 #11 N8 1 37 38 0 116.721 -1.711 0.015 -0.019 0.300
N8 C7 #11 C71 38 37 1 0 116.721 -1.711 0.030 -0.038 0.300
C7 C71 #12 H71 37 1 5 0 110.655 1.164 0.015 0.013 0.287
H71 C71 #12 C7 5 1 37 0 110.655 1.164 0.002 0.000 0.074
C7 C71 #12 H72 37 1 5 0 110.439 0.948 0.015 0.010 0.287
H72 C71 #12 C7 5 1 37 0 110.439 0.948 0.001 0.000 0.074
C7 C71 #12 H73 37 1 5 0 110.439 0.948 0.015 0.010 0.287
H73 C71 #12 C7 5 1 37 0 110.439 0.948 0.001 0.000 0.074
H71 C71 #12 H72 5 1 5 0 107.859 -0.977 0.002 -0.001 0.115
H72 C71 #12 H71 5 1 5 0 107.859 -0.977 0.001 0.000 0.115
H71 C71 #12 H73 5 1 5 0 107.862 -0.974 0.002 -0.001 0.115
H73 C71 #12 H71 5 1 5 0 107.862 -0.974 0.001 0.000 0.115
H72 C71 #12 H73 5 1 5 0 109.511 0.675 0.001 0.000 0.115
H73 C71 #12 H72 5 1 5 0 109.511 0.675 0.001 0.000 0.115
C7 N8 #13 C81 37 38 37 0 117.616 2.210 0.030 -0.056 -0.342
C81 N8 #13 C7 37 38 37 0 117.616 2.210 0.025 -0.048 -0.342
N1 C81 #14 C41 58 37 37 0 119.167 -0.885 0.009 -0.006 0.300
C41 C81 #14 N1 37 37 58 0 119.167 -0.885 0.028 -0.019 0.300
N1 C81 #14 N8 58 37 38 0 119.665 -8.697 0.009 -0.059 0.300
N8 C81 #14 N1 38 37 58 0 119.665 -8.697 0.025 -0.166 0.300
C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.151 -0.424
N8 C81 #14 C41 38 37 37 0 121.168 -4.971 0.025 0.148 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9786
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C81 H1 #15 37 58 37 36 -2.099 0.002 0.025
C2 N1 H1 C81 #14 37 58 36 37 2.065 0.002 0.025
C81 N1 H1 C2 #2 37 58 36 37 -1.999 0.002 0.025
N1 C2 N2 N3 #4 58 37 40 38 -1.085 0.001 0.035
N1 C2 N3 N2 #3 58 37 38 40 1.132 0.001 0.035
N2 C2 N3 N1 #1 40 37 38 58 -1.076 0.001 0.035
C2 N2 H21 H22 #17 37 40 28 28 43.217 0.164 0.004
C2 N2 H22 H21 #16 37 40 28 28 -39.633 0.138 0.004
H21 N2 H22 C2 #2 28 40 28 37 40.521 0.144 0.004
N3 C4 N4 C41 #7 38 37 40 37 4.080 0.013 0.035
N3 C4 C41 N4 #6 38 37 37 40 -4.436 0.015 0.035
N4 C4 C41 N3 #4 40 37 37 38 4.273 0.014 0.035
C4 N4 H41 H42 #19 37 40 28 28 -41.668 0.152 0.004
C4 N4 H42 H41 #18 37 40 28 28 42.125 0.156 0.004
H41 N4 H42 C4 #5 28 40 28 37 -42.134 0.156 0.004
C4 C41 N5 C81 #14 37 37 38 37 -0.728 0.000 0.035
C4 C41 C81 N5 #8 37 37 37 38 0.669 0.000 0.035
N5 C41 C81 C4 #5 38 37 37 37 -0.704 0.000 0.035
N5 C6 C61 C7 #11 38 37 1 37 0.000 0.000 0.035
N5 C6 C7 C61 #10 38 37 37 1 0.000 0.000 0.035
C61 C6 C7 N5 #8 1 37 37 38 0.000 0.000 0.035
C6 C7 C71 N8 #13 37 37 1 38 0.000 0.000 0.035
C6 C7 N8 C71 #12 37 37 38 1 0.000 0.000 0.035
C71 C7 N8 C6 #9 1 37 38 37 0.000 0.000 0.035
N1 C81 C41 N8 #13 58 37 37 38 -0.114 0.000 0.035
N1 C81 N8 C41 #7 58 37 38 37 0.114 0.000 0.035
C41 C81 N8 N1 #1 37 37 38 58 -0.116 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9618
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N2 #3 H21 58 37 40 28 0 -40.602 1.694 0.000 4.000 0.000
N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.695 0.048 0.000 4.000 0.000
N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.404 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.375 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.596 0.000 0.000 7.000 0.000
N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.983 0.000 0.000 7.000 0.000
C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.283 0.000 0.000 6.000 0.000
C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.586 0.000 0.000 6.000 0.000
C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.800 0.058 0.000 7.000 0.000
C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.284 0.000 0.000 7.000 0.000
N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.834 0.002 0.000 6.000 0.000
N2 C2 #2 N1 #1 H1 40 37 58 36 0 -1.273 0.003 0.000 6.000 0.000
N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.122 0.002 0.000 7.000 0.000
N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.128 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 177.434 0.012 0.000 6.000 0.000
N3 C2 #2 N2 #3 H21 38 37 40 28 0 140.628 1.610 0.000 4.000 0.000
N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.535 0.069 0.000 4.000 0.000
N3 C4 #5 N4 #6 H41 38 37 40 28 0 11.084 0.148 0.000 4.000 0.000
N3 C4 #5 N4 #6 H42 38 37 40 28 0 144.248 1.366 0.000 4.000 0.000
N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.288 0.001 0.000 7.000 0.000
N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.094 0.000 0.000 7.000 0.000
C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.722 0.000 0.000 7.000 0.000
C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.492 0.001 0.000 7.000 0.000
N4 C4 #5 C41 #7 N5 40 37 37 38 0 5.860 0.073 0.000 7.000 0.000
N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.947 0.054 0.000 7.000 0.000
C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.651 0.126 0.715 2.628 3.355
C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.487 2.539 0.715 2.628 3.355
C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.564 0.000 0.000 7.000 0.000
C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.459 0.000 0.000 7.000 0.000
C41 C81 #14 N1 #1 H1 37 37 58 36 0 -177.923 0.008 0.000 6.000 0.000
C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.151 0.000 0.000 7.000 0.000
N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.272 0.000 0.000 7.000 0.000
N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.335 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.049 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.430 0.200 0.000 0.000 0.200
N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.923 0.000 0.000 7.000 0.000
N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.043 0.000 0.000 7.000 0.000
C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.570 0.001 0.000 7.000 0.000
C6 C7 #11 C71 #12 H71 37 37 1 5 0 179.998 0.000 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.640 -0.319 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.642 -0.319 0.000 -0.420 0.391
C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.263 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.052 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.982 0.000 0.000 7.000 0.000
C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.641 -0.319 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.974 0.000 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.594 -0.319 0.000 -0.420 0.391
C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.770 0.000 0.000 7.000 0.000
N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.031 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.327 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.391 0.200 0.000 0.000 0.200
N8 C81 #14 N1 #1 H1 38 37 58 36 0 1.947 0.007 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.7481
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.678 26.353 49.732 -23.379 -66.555 7.524
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.655 3.672 5.402 -1.730 -6.756 3.975 0.064
C4 #5 N2 #3 3.539 0.036 0.365 -0.330 -25.609 4.055 0.068
N4 #6 N1 #1 4.044 -0.062 0.031 -0.093 13.066 3.791 0.071
N4 #6 C2 #2 3.529 0.041 0.377 -0.335 -48.282 4.055 0.068
C41 #7 C2 #2 2.723 5.068 7.253 -2.185 21.468 4.193 0.068
C41 #7 N2 #3 4.099 -0.067 0.059 -0.127 -22.333 4.055 0.068
N5 #8 N1 #1 3.605 -0.070 0.103 -0.173 7.562 3.708 0.072
N5 #8 C2 #2 4.081 -0.064 0.050 -0.114 -38.422 3.995 0.065
N5 #8 N3 #4 3.675 -0.072 0.089 -0.161 25.703 3.735 0.072
N5 #8 N4 #6 2.867 1.092 2.005 -0.913 47.645 3.816 0.072
C6 #9 N1 #1 4.053 -0.063 0.050 -0.113 -2.412 3.975 0.064
C6 #9 C4 #5 3.647 0.043 0.379 -0.336 4.599 4.193 0.068
C6 #9 N4 #6 4.222 -0.064 0.040 -0.104 -11.649 4.055 0.068
C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067
C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.060 3.975 0.064
C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.067 4.193 0.068
C7 #11 C4 #5 4.112 -0.067 0.087 -0.154 5.447 4.193 0.068
C7 #11 C41 #7 2.716 5.187 7.406 -2.220 4.648 4.193 0.068
C71 #12 C41 #7 4.217 -0.064 0.043 -0.106 3.462 4.075 0.067
C71 #12 N5 #8 3.778 -0.068 0.085 -0.154 -5.788 3.843 0.069
C71 #12 C61 #10 2.992 0.888 1.692 -0.804 1.686 3.938 0.068
N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.040 3.995 0.065
N8 #13 N3 #4 4.114 -0.056 0.021 -0.077 30.658 3.735 0.072
N8 #13 C4 #5 3.635 -0.029 0.213 -0.242 -17.179 3.995 0.065
N8 #13 N5 #8 2.801 1.128 2.059 -0.931 33.584 3.735 0.072
N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.772 3.843 0.069
C81 #14 N2 #3 3.567 0.019 0.332 -0.313 -41.583 4.055 0.068
C81 #14 N3 #4 2.756 2.699 4.133 -1.435 -36.921 3.995 0.065
C81 #14 N4 #6 3.662 -0.022 0.242 -0.264 -40.516 4.055 0.068
C81 #14 C6 #9 2.718 5.151 7.360 -2.209 10.052 4.193 0.068
C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.492 4.075 0.067
C81 #14 C71 #12 3.686 -0.023 0.233 -0.256 6.419 4.075 0.067
H1 #15 N2 #3 2.524 -0.017 0.025 -0.042 -39.803 2.602 0.017
H1 #15 C4 #5 3.664 -0.027 0.012 -0.039 16.751 3.403 0.031
H1 #15 C41 #7 3.264 -0.029 0.053 -0.082 10.646 3.403 0.031
H1 #15 N8 #13 2.486 -0.018 0.023 -0.041 -27.828 2.540 0.018
H21 #16 N1 #1 2.619 0.098 0.335 -0.237 -6.682 3.146 0.036
H21 #16 H1 #15 2.486 -0.019 0.041 -0.060 23.941 2.614 0.022
H22 #17 N1 #1 3.173 -0.036 0.032 -0.068 -5.533 3.146 0.036
H22 #17 N3 #4 2.372 -0.014 0.042 -0.056 -25.498 2.540 0.018
H22 #17 C4 #5 3.712 -0.025 0.010 -0.035 14.477 3.403 0.031
H41 #18 N3 #4 2.397 -0.015 0.037 -0.052 -25.241 2.540 0.018
H41 #18 C41 #7 3.291 -0.030 0.048 -0.078 9.244 3.403 0.031
H42 #19 C41 #7 2.641 0.303 0.628 -0.324 11.478 3.403 0.031
H42 #19 N5 #8 2.638 -0.017 0.011 -0.028 -30.635 2.540 0.018
H61 #20 N5 #8 3.155 -0.017 0.098 -0.114 0.000 3.450 0.032
H61 #20 C7 #11 2.858 0.361 0.668 -0.308 0.000 3.793 0.025
H61 #20 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H62 #21 C41 #7 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H62 #21 N5 #8 2.505 0.747 1.254 -0.507 0.000 3.450 0.032
H62 #21 C7 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H63 #22 N5 #8 3.156 -0.017 0.098 -0.114 0.000 3.450 0.032
H63 #22 C7 #11 2.857 0.361 0.669 -0.308 0.000 3.793 0.025
H63 #22 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H71 #23 C6 #9 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H71 #23 N8 #13 2.507 0.737 1.240 -0.503 0.000 3.450 0.032
H71 #23 C81 #14 3.864 -0.024 0.019 -0.044 0.000 3.793 0.025
H72 #24 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H72 #24 C61 #10 2.969 0.093 0.289 -0.196 0.000 3.599 0.028
H72 #24 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H72 #24 H61 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022
H72 #24 H63 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H73 #25 C61 #10 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H73 #25 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H73 #25 H61 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 H63 #22 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: ARGIND11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5
H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5
H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36
H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36
N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56
O1 #25 32 O3 #26 32
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC
H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC
H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+
H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+
N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+
O1 #25 O2CM O3 #26 O2CM
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000
C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000
H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450
H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450
N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967
O1 #25 -0.900 O3 #26 -0.900
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000
H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000
H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000
N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333
O1 #25 -0.500 O3 #26 -0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -207.43598
Bond Stretching 4.94200
Angle Bending 10.43857
Out-of-Plane Bending 2.26718
Stretch-Bend 0.25072
Bond Torsion
Rotatable Bonds -2.46749
Ring Bonds 0.00000
Total Torsion -2.46749
Nonbonded
vdW Repulsion 50.73977
vdW Attraction -29.11016
Net vdW 21.62961
Electrostatic -244.49658
RMS gradient = 2.34E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.554 1.510 0.044 0.495 3.830
C1 #1 O1 #25 41 32 0 1.281 1.261 0.020 0.283 9.756
C1 #1 O3 #26 41 32 0 1.259 1.261 -0.002 0.003 9.756
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.271 4.258
C2 #2 H3 #8 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #2 N1 #21 1 8 0 1.491 1.451 0.040 0.547 5.084
C3 #3 C4 #4 1 1 0 1.544 1.508 0.036 0.371 4.258
C3 #3 H6 #10 1 5 0 1.097 1.093 0.004 0.006 4.766
C3 #3 H7 #11 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #4 C5 #5 1 1 0 1.534 1.508 0.026 0.190 4.258
C4 #4 H9 #12 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 H10 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H13 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 N3 #23 1 56 0 1.457 1.453 0.004 0.005 4.166
C6 #6 N2 #22 57 56 0 1.337 1.383 -0.046 0.680 4.137
C6 #6 N3 #23 57 56 0 1.337 1.383 -0.046 0.700 4.137
C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.876 4.137
H1 #7 N1 #21 23 8 0 1.029 1.019 0.010 0.046 6.490
H4 #9 N1 #21 23 8 0 1.023 1.019 0.004 0.007 6.490
H14 #16 N3 #23 36 56 0 1.032 1.017 0.015 0.109 6.490
H15 #17 N2 #22 36 56 0 1.007 1.017 -0.010 0.049 6.490
H16 #18 N2 #22 36 56 0 1.007 1.017 -0.010 0.045 6.490
H17 #19 N4 #24 36 56 0 1.035 1.017 0.018 0.151 6.490
H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.082 6.490
TOTAL BOND STRAIN ENERGY = 4.9420
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.498 114.689 0.809 0.017 1.209
C2 C1 #1 O3 1 41 32 0 117.768 114.689 3.079 0.246 1.209
O1 C1 #1 O3 32 41 32 0 126.022 130.600 -4.578 0.560 1.181
C1 C2 #2 C3 41 1 1 0 110.957 98.422 12.535 1.037 0.330
C1 C2 #2 H3 41 1 5 0 107.850 108.904 -1.054 0.013 0.525
C1 C2 #2 N1 41 1 8 0 110.183 103.868 6.315 1.031 1.234
C3 C2 #2 H3 1 1 5 0 108.681 110.549 -1.868 0.049 0.636
C3 C2 #2 N1 1 1 8 0 111.252 108.290 2.962 0.146 0.777
H3 C2 #2 N1 5 1 8 0 107.791 110.297 -2.506 0.091 0.653
C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.412 1.243 0.851
C2 C3 #3 H6 1 1 5 0 109.543 110.549 -1.006 0.014 0.636
C2 C3 #3 H7 1 1 5 0 106.780 110.549 -3.769 0.203 0.636
C4 C3 #3 H6 1 1 5 0 109.261 110.549 -1.288 0.023 0.636
C4 C3 #3 H7 1 1 5 0 106.851 110.549 -3.698 0.196 0.636
H6 C3 #3 H7 5 1 5 0 105.637 108.836 -3.199 0.118 0.516
C3 C4 #4 C5 1 1 1 0 115.022 109.608 5.414 0.526 0.851
C3 C4 #4 H9 1 1 5 0 106.951 110.549 -3.598 0.185 0.636
C3 C4 #4 H10 1 1 5 0 111.253 110.549 0.704 0.007 0.636
C5 C4 #4 H9 1 1 5 0 106.579 110.549 -3.970 0.226 0.636
C5 C4 #4 H10 1 1 5 0 110.194 110.549 -0.355 0.002 0.636
H9 C4 #4 H10 5 1 5 0 106.308 108.836 -2.528 0.074 0.516
C4 C5 #5 H12 1 1 5 0 109.483 110.549 -1.066 0.016 0.636
C4 C5 #5 H13 1 1 5 0 109.273 110.549 -1.276 0.023 0.636
C4 C5 #5 N3 1 1 56 0 111.822 110.371 1.451 0.055 1.199
H12 C5 #5 H13 5 1 5 0 108.868 108.836 0.032 0.000 0.516
H12 C5 #5 N3 5 1 56 0 110.057 108.223 1.834 0.059 0.814
H13 C5 #5 N3 5 1 56 0 107.269 108.223 -0.954 0.016 0.814
N2 C6 #6 N3 56 57 56 0 121.930 120.010 1.920 0.107 1.342
N2 C6 #6 N4 56 57 56 0 119.005 120.010 -1.005 0.030 1.342
N3 C6 #6 N4 56 57 56 0 119.054 120.010 -0.956 0.027 1.342
C2 N1 #21 H1 1 8 23 0 105.075 109.062 -3.987 0.273 0.763
C2 N1 #21 H4 1 8 23 0 106.625 109.062 -2.437 0.101 0.763
H1 N1 #21 H4 23 8 23 0 101.552 105.998 -4.446 0.266 0.595
C6 N2 #22 H15 57 56 36 0 120.199 120.649 -0.450 0.003 0.646
C6 N2 #22 H16 57 56 36 0 120.208 120.649 -0.441 0.003 0.646
H15 N2 #22 H16 36 56 36 0 119.384 117.534 1.850 0.033 0.450
C5 N3 #23 C6 1 56 57 0 126.887 119.267 7.620 0.933 0.774
C5 N3 #23 H14 1 56 36 0 118.261 123.585 -5.324 0.304 0.472
C6 N3 #23 H14 57 56 36 0 111.089 120.649 -9.560 1.381 0.646
C6 N4 #24 H17 57 56 36 0 113.764 120.649 -6.885 0.703 0.646
C6 N4 #24 H18 57 56 36 0 123.010 120.649 2.361 0.078 0.646
H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.019 0.450
TOTAL ANGLE STRAIN ENERGY = 10.4386
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.498 0.809 0.044 0.045 0.503
O1 C1 #1 C2 32 41 1 0 115.498 0.809 0.020 0.039 0.943
C2 C1 #1 O3 1 41 32 0 117.768 3.079 0.044 0.172 0.503
O3 C1 #1 C2 32 41 1 0 117.768 3.079 -0.002 -0.016 0.943
O1 C1 #1 O3 32 41 32 0 126.022 -4.578 0.020 -0.154 0.652
O3 C1 #1 O1 32 41 32 0 126.022 -4.578 -0.002 0.017 0.652
C1 C2 #2 C3 41 1 1 0 110.957 12.535 0.044 0.071 0.051
C3 C2 #2 C1 1 1 41 0 110.957 12.535 0.031 0.118 0.122
C1 C2 #2 H3 41 1 5 0 107.850 -1.054 0.044 -0.014 0.118
H3 C2 #2 C1 5 1 41 0 107.850 -1.054 0.004 -0.001 0.093
C1 C2 #2 N1 41 1 8 0 110.183 6.315 0.044 0.211 0.300
N1 C2 #2 C1 8 1 41 0 110.183 6.315 0.040 0.191 0.300
C3 C2 #2 H3 1 1 5 0 108.681 -1.868 0.031 -0.033 0.227
H3 C2 #2 C3 5 1 1 0 108.681 -1.868 0.004 -0.001 0.070
C3 C2 #2 N1 1 1 8 0 111.252 2.962 0.031 0.031 0.136
N1 C2 #2 C3 8 1 1 0 111.252 2.962 0.040 0.084 0.282
H3 C2 #2 N1 5 1 8 0 107.791 -2.506 0.004 -0.001 0.027
N1 C2 #2 H3 8 1 5 0 107.791 -2.506 0.040 -0.091 0.358
C2 C3 #3 C4 1 1 1 0 118.020 8.412 0.031 0.133 0.206
C4 C3 #3 C2 1 1 1 0 118.020 8.412 0.036 0.157 0.206
C2 C3 #3 H6 1 1 5 0 109.543 -1.006 0.031 -0.018 0.227
H6 C3 #3 C2 5 1 1 0 109.543 -1.006 0.004 -0.001 0.070
C2 C3 #3 H7 1 1 5 0 106.780 -3.769 0.031 -0.066 0.227
H7 C3 #3 C2 5 1 1 0 106.780 -3.769 0.006 -0.004 0.070
C4 C3 #3 H6 1 1 5 0 109.261 -1.288 0.036 -0.026 0.227
H6 C3 #3 C4 5 1 1 0 109.261 -1.288 0.004 -0.001 0.070
C4 C3 #3 H7 1 1 5 0 106.851 -3.698 0.036 -0.076 0.227
H7 C3 #3 C4 5 1 1 0 106.851 -3.698 0.006 -0.004 0.070
H6 C3 #3 H7 5 1 5 0 105.637 -3.199 0.004 -0.004 0.115
H7 C3 #3 H6 5 1 5 0 105.637 -3.199 0.006 -0.006 0.115
C3 C4 #4 C5 1 1 1 0 115.022 5.414 0.036 0.101 0.206
C5 C4 #4 C3 1 1 1 0 115.022 5.414 0.026 0.072 0.206
C3 C4 #4 H9 1 1 5 0 106.951 -3.598 0.036 -0.074 0.227
H9 C4 #4 C3 5 1 1 0 106.951 -3.598 0.005 -0.003 0.070
C3 C4 #4 H10 1 1 5 0 111.253 0.704 0.036 0.014 0.227
H10 C4 #4 C3 5 1 1 0 111.253 0.704 0.002 0.000 0.070
C5 C4 #4 H9 1 1 5 0 106.579 -3.970 0.026 -0.058 0.227
H9 C4 #4 C5 5 1 1 0 106.579 -3.970 0.005 -0.003 0.070
C5 C4 #4 H10 1 1 5 0 110.194 -0.355 0.026 -0.005 0.227
H10 C4 #4 C5 5 1 1 0 110.194 -0.355 0.002 0.000 0.070
H9 C4 #4 H10 5 1 5 0 106.308 -2.528 0.005 -0.004 0.115
H10 C4 #4 H9 5 1 5 0 106.308 -2.528 0.002 -0.001 0.115
C4 C5 #5 H12 1 1 5 0 109.483 -1.066 0.026 -0.016 0.227
H12 C5 #5 C4 5 1 1 0 109.483 -1.066 0.002 0.000 0.070
C4 C5 #5 H13 1 1 5 0 109.273 -1.276 0.026 -0.019 0.227
H13 C5 #5 C4 5 1 1 0 109.273 -1.276 0.002 0.000 0.070
C4 C5 #5 N3 1 1 56 0 111.822 1.451 0.026 0.024 0.262
N3 C5 #5 C4 56 1 1 0 111.822 1.451 0.004 0.007 0.451
H12 C5 #5 H13 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H13 C5 #5 H12 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H12 C5 #5 N3 5 1 56 0 110.057 1.834 0.002 0.000 0.031
N3 C5 #5 H12 56 1 5 0 110.057 1.834 0.004 0.008 0.384
H13 C5 #5 N3 5 1 56 0 107.269 -0.954 0.002 0.000 0.031
N3 C5 #5 H13 56 1 5 0 107.269 -0.954 0.004 -0.004 0.384
N2 C6 #6 N3 56 57 56 0 121.930 1.920 -0.046 -0.095 0.431
N3 C6 #6 N2 56 57 56 0 121.930 1.920 -0.046 -0.096 0.431
N2 C6 #6 N4 56 57 56 0 119.005 -1.005 -0.046 0.050 0.431
N4 C6 #6 N2 56 57 56 0 119.005 -1.005 -0.051 0.056 0.431
N3 C6 #6 N4 56 57 56 0 119.054 -0.956 -0.046 0.048 0.431
N4 C6 #6 N3 56 57 56 0 119.054 -0.956 -0.051 0.053 0.431
C2 N1 #21 H1 1 8 23 0 105.075 -3.987 0.040 -0.124 0.309
H1 N1 #21 C2 23 8 1 0 105.075 -3.987 0.010 -0.014 0.135
C2 N1 #21 H4 1 8 23 0 106.625 -2.437 0.040 -0.076 0.309
H4 N1 #21 C2 23 8 1 0 106.625 -2.437 0.004 -0.003 0.135
H1 N1 #21 H4 23 8 23 0 101.552 -4.446 0.010 -0.021 0.190
H4 N1 #21 H1 23 8 23 0 101.552 -4.446 0.004 -0.008 0.190
C6 N2 #22 H15 57 56 36 0 120.199 -0.450 -0.046 0.004 0.068
H15 N2 #22 C6 36 56 57 0 120.199 -0.450 -0.010 0.001 0.108
C6 N2 #22 H16 57 56 36 0 120.208 -0.441 -0.046 0.003 0.068
H16 N2 #22 C6 36 56 57 0 120.208 -0.441 -0.010 0.001 0.108
H15 N2 #22 H16 36 56 36 0 119.384 1.850 -0.010 -0.005 0.101
H16 N2 #22 H15 36 56 36 0 119.384 1.850 -0.010 -0.005 0.101
C5 N3 #23 C6 1 56 57 0 126.887 7.620 0.004 0.002 0.026
C6 N3 #23 C5 57 56 1 0 126.887 7.620 -0.046 -0.342 0.386
C5 N3 #23 H14 1 56 36 0 118.261 -5.324 0.004 -0.012 0.211
H14 N3 #23 C5 36 56 1 0 118.261 -5.324 0.015 0.008 -0.040
C6 N3 #23 H14 57 56 36 0 111.089 -9.560 -0.046 0.076 0.068
H14 N3 #23 C6 36 56 57 0 111.089 -9.560 0.015 -0.040 0.108
C6 N4 #24 H17 57 56 36 0 113.764 -6.885 -0.051 0.061 0.068
H17 N4 #24 C6 36 56 57 0 113.764 -6.885 0.018 -0.034 0.108
C6 N4 #24 H18 57 56 36 0 123.010 2.361 -0.051 -0.021 0.068
H18 N4 #24 C6 36 56 57 0 123.010 2.361 -0.013 -0.008 0.108
H17 N4 #24 H18 36 56 36 0 116.135 -1.399 0.018 -0.006 0.101
H18 N4 #24 H17 36 56 36 0 116.135 -1.399 -0.013 0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2507
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O3 #26 1 41 32 32 8.022 0.251 0.178
C2 C1 O3 O1 #25 1 41 32 32 -8.184 0.261 0.178
O1 C1 O3 C2 #2 32 41 32 1 8.960 0.313 0.178
N2 C6 N3 N4 #24 56 57 56 56 1.074 0.004 0.158
N2 C6 N4 N3 #23 56 57 56 56 -1.042 0.004 0.158
N3 C6 N4 N2 #22 56 57 56 56 1.043 0.004 0.158
C2 N1 H1 H4 #9 1 8 23 23 66.206 0.000 0.000
C2 N1 H4 H1 #7 1 8 23 23 -67.228 0.000 0.000
H1 N1 H4 C2 #2 23 8 23 1 64.393 0.000 0.000
C6 N2 H15 H16 #18 57 56 36 36 4.567 0.009 0.020
C6 N2 H16 H15 #17 57 56 36 36 -4.568 0.009 0.020
H15 N2 H16 C6 #6 36 56 36 57 4.530 0.009 0.020
C5 N3 C6 H14 #16 1 56 57 36 20.917 0.192 0.020
C5 N3 H14 C6 #6 1 56 36 57 -18.917 0.157 0.020
C6 N3 H14 C5 #5 57 56 36 1 17.821 0.139 0.020
C6 N4 H17 H18 #20 57 56 36 36 -25.336 0.281 0.020
C6 N4 H18 H17 #19 57 56 36 36 27.842 0.340 0.020
H17 N4 H18 C6 #6 36 56 36 57 -25.865 0.293 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2672
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 41 1 1 1 0 -67.621 0.012 0.000 0.000 0.300
C1 C2 #2 C3 #3 H6 41 1 1 5 0 58.212 0.000 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H7 41 1 1 5 0 172.151 -0.006 0.000 0.000 -0.141
C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.506 0.095 0.000 -0.300 0.500
C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.764 -0.220 0.000 -0.300 0.500
C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.213 0.900 0.103 0.681 0.332
C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.657 0.017 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.966 0.452 0.639 -0.630 0.264
C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.843 1.226 0.000 1.263 0.000
C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.083 1.130 0.000 1.263 0.000
C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.986 0.238 -0.428 0.323 0.280
C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.744 0.064 -0.428 0.323 0.280
C3 C4 #4 C5 #5 H12 1 1 1 5 0 48.390 0.203 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H13 1 1 1 5 0 167.540 0.005 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.854 0.038 0.000 0.000 0.300
C4 C3 #3 C2 #2 H3 1 1 1 5 0 173.955 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 N1 1 1 1 8 0 55.429 -1.160 -1.420 -0.092 1.101
C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.376 -0.084 -0.870 0.775 -0.406
C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.712 0.887 0.875 0.668 -0.015
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.756 0.456 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.596 0.017 0.639 -0.630 0.264
C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.713 0.662 0.000 6.886 -0.161
C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.516 0.657 0.000 6.886 -0.161
C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.461 0.477 0.952 -0.715 -0.483
C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.835 -0.628 0.952 -0.715 -0.483
H1 N1 #21 C2 #2 H3 23 8 1 5 0 151.954 0.054 -0.152 -0.440 0.357
H3 C2 #2 C1 #1 O1 5 1 41 32 0 -141.232 -0.076 0.000 0.000 -0.106
H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.842 -0.010 0.000 0.000 -0.106
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.212 -0.831 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.727 -0.666 0.284 -1.386 0.314
H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.684 -0.293 -0.152 -0.440 0.357
H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.738 0.000 -0.744 -1.235 0.337
H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.373 -1.105 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.936 -0.061 0.284 -1.386 0.314
H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.799 -1.536 -0.744 -1.235 0.337
H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.466 0.030 0.284 -1.386 0.314
H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.225 -1.105 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.948 -1.012 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.202 -0.535 0.284 -1.386 0.314
H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.808 0.032 0.000 0.000 0.324
H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.112 -0.004 0.284 -1.386 0.314
H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.738 -0.945 0.284 -1.386 0.314
H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.867 0.011 0.000 0.000 0.324
H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.627 -0.757 -0.958 -0.629 -0.372
H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.077 -1.252 -0.958 -0.629 -0.372
H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.215 0.012 0.000 4.688 0.107
H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.013 0.129 0.000 4.688 0.107
H15 N2 #22 C6 #6 N3 36 56 57 56 0 -0.968 0.108 0.000 4.688 0.107
H15 N2 #22 C6 #6 N4 36 56 57 56 0 -179.740 0.000 0.000 4.688 0.107
H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.682 0.028 0.000 4.688 0.107
H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.547 0.149 0.000 4.688 0.107
H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.535 0.493 0.000 4.688 0.107
H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.657 0.612 0.000 4.688 0.107
H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.219 0.306 0.000 4.688 0.107
H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.974 0.180 0.000 4.688 0.107
N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.821 0.098 0.000 0.600 0.000
N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.253 0.039 0.000 0.600 0.000
TOTAL TORSION STRAIN ENERGY = -2.4675
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-225.334 21.630 50.740 -29.110 -244.497 -2.467
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.226 0.290 0.804 -0.514 0.000 3.961 0.068
C5 #5 C1 #1 3.421 0.060 0.413 -0.352 28.399 3.961 0.068
C5 #5 C2 #2 3.506 -0.002 0.287 -0.289 3.763 3.938 0.068
C6 #6 C1 #1 3.150 0.404 0.981 -0.577 112.836 3.938 0.068
C6 #6 C2 #2 4.230 -0.057 0.025 -0.081 15.269 3.914 0.068
C6 #6 C3 #3 4.118 -0.062 0.035 -0.097 0.000 3.914 0.068
C6 #6 C4 #4 3.686 -0.056 0.145 -0.201 0.000 3.914 0.068
H1 #7 C1 #1 2.448 0.584 1.036 -0.451 32.515 3.299 0.033
H1 #7 C3 #3 2.891 0.006 0.155 -0.149 0.000 3.276 0.033
H1 #7 C4 #4 3.017 -0.020 0.093 -0.113 0.000 3.276 0.033
H3 #8 C4 #4 3.549 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #8 H1 #7 2.880 -0.020 0.014 -0.035 0.000 2.792 0.021
H4 #9 C1 #1 2.761 0.078 0.286 -0.208 28.896 3.299 0.033
H4 #9 C3 #3 3.346 -0.032 0.025 -0.058 0.000 3.276 0.033
H4 #9 H3 #8 2.255 0.106 0.275 -0.169 0.000 2.792 0.021
H6 #10 C1 #1 2.767 0.348 0.669 -0.321 0.000 3.633 0.027
H6 #10 C5 #5 2.682 0.475 0.851 -0.377 0.000 3.599 0.028
H6 #10 H3 #8 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H7 #11 C1 #1 3.472 -0.025 0.049 -0.074 0.000 3.633 0.027
H7 #11 C5 #5 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #11 H3 #8 2.401 0.106 0.278 -0.172 0.000 2.970 0.022
H9 #12 C2 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H9 #12 H6 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H9 #12 H7 #11 2.256 0.283 0.539 -0.256 0.000 2.970 0.022
H10 #13 C1 #1 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H10 #13 C2 #2 2.782 0.288 0.586 -0.298 0.000 3.599 0.028
H10 #13 H1 #7 2.376 0.032 0.152 -0.121 0.000 2.792 0.021
H10 #13 H6 #10 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #13 H7 #11 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H12 #14 C1 #1 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H12 #14 C2 #2 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H12 #14 C3 #3 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H12 #14 C6 #6 2.662 0.472 0.853 -0.380 0.000 3.563 0.029
H12 #14 H6 #10 2.399 0.108 0.280 -0.172 0.000 2.970 0.022
H12 #14 H9 #12 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H12 #14 H10 #13 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #15 C3 #3 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028
H13 #15 C6 #6 3.037 0.041 0.204 -0.163 0.000 3.563 0.029
H13 #15 H9 #12 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H13 #15 H10 #13 2.533 0.030 0.152 -0.121 0.000 2.970 0.022
H14 #16 C1 #1 2.301 1.202 1.872 -0.670 57.580 3.299 0.033
H14 #16 C2 #2 3.017 -0.020 0.093 -0.113 7.991 3.276 0.033
H14 #16 C3 #3 3.138 -0.031 0.057 -0.088 0.000 3.276 0.033
H14 #16 C4 #4 2.583 0.251 0.560 -0.309 0.000 3.276 0.033
H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.776 2.614 0.022
H14 #16 H10 #13 2.440 0.010 0.112 -0.102 0.000 2.792 0.021
H14 #16 H12 #14 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H14 #16 H13 #15 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H15 #17 C5 #5 2.645 0.167 0.432 -0.265 18.163 3.276 0.033
H15 #17 H12 #14 2.167 0.203 0.422 -0.218 0.000 2.792 0.021
H15 #17 H13 #15 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021
H17 #19 C1 #1 2.482 0.490 0.903 -0.414 53.472 3.299 0.033
H17 #19 H14 #16 2.055 0.170 0.376 -0.205 31.940 2.614 0.022
H18 #20 H16 #18 2.352 -0.005 0.080 -0.086 27.992 2.614 0.022
N1 #21 C4 #4 3.083 0.704 1.440 -0.736 0.000 3.984 0.070
N1 #21 C5 #5 4.175 -0.065 0.038 -0.103 -25.493 3.984 0.070
N1 #21 H6 #10 3.444 -0.022 0.061 -0.084 0.000 3.667 0.028
N1 #21 H7 #11 2.745 0.442 0.804 -0.361 0.000 3.667 0.028
N1 #21 H9 #12 3.849 -0.026 0.015 -0.040 0.000 3.667 0.028
N1 #21 H10 #13 2.671 0.622 1.052 -0.430 0.000 3.667 0.028
N2 #22 C1 #1 4.199 -0.054 0.022 -0.076 -68.440 3.846 0.068
N2 #22 C4 #4 4.349 -0.046 0.013 -0.058 0.000 3.819 0.068
N2 #22 C5 #5 2.945 0.723 1.457 -0.735 -26.331 3.819 0.068
N2 #22 H12 #14 2.671 0.274 0.592 -0.319 0.000 3.409 0.033
N2 #22 H13 #15 3.304 -0.032 0.049 -0.080 0.000 3.409 0.033
N2 #22 H14 #16 3.199 -0.035 0.029 -0.064 -33.343 3.146 0.036
N2 #22 H17 #19 3.180 -0.036 0.031 -0.067 -33.538 3.146 0.036
N2 #22 H18 #20 2.557 0.161 0.438 -0.277 -41.560 3.146 0.036
N3 #23 C1 #1 2.793 1.575 2.645 -1.070 -89.340 3.846 0.068
N3 #23 C2 #2 3.471 -0.029 0.226 -0.255 -13.060 3.819 0.068
N3 #23 C3 #3 3.190 0.169 0.609 -0.439 0.000 3.819 0.068
N3 #23 H6 #10 3.322 -0.032 0.046 -0.078 0.000 3.409 0.033
N3 #23 H9 #12 3.380 -0.033 0.037 -0.069 0.000 3.409 0.033
N3 #23 H10 #13 2.688 0.248 0.554 -0.306 0.000 3.409 0.033
N3 #23 H15 #17 2.564 0.152 0.424 -0.272 -36.191 3.146 0.036
N3 #23 H16 #18 3.244 -0.035 0.024 -0.059 -28.726 3.146 0.036
N3 #23 H17 #19 2.435 0.363 0.742 -0.379 -38.082 3.146 0.036
N3 #23 H18 #20 3.224 -0.035 0.026 -0.061 -28.901 3.146 0.036
N3 #23 N1 #21 4.072 -0.064 0.036 -0.100 67.336 3.872 0.069
N4 #24 C1 #1 3.120 0.312 0.839 -0.526 -91.742 3.846 0.068
N4 #24 C5 #5 3.668 -0.064 0.114 -0.178 -21.212 3.819 0.068
N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.869 3.146 0.036
N4 #24 H15 #17 3.215 -0.035 0.027 -0.062 -33.180 3.146 0.036
N4 #24 H16 #18 2.509 0.226 0.539 -0.313 -42.337 3.146 0.036
O1 #25 C3 #3 3.321 0.030 0.360 -0.329 0.000 3.795 0.069
O1 #25 C4 #4 3.487 -0.040 0.199 -0.240 0.000 3.795 0.069
O1 #25 C5 #5 3.515 -0.047 0.181 -0.227 -27.461 3.795 0.069
O1 #25 C6 #6 2.912 0.712 1.450 -0.739 -121.064 3.767 0.070
O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.256 2.494 0.019
O1 #25 H3 #8 3.205 -0.031 0.064 -0.095 0.000 3.368 0.034
O1 #25 H10 #13 3.295 -0.034 0.045 -0.079 0.000 3.368 0.034
O1 #25 H14 #16 1.677 0.999 1.481 -0.482 -77.861 2.494 0.019
O1 #25 H17 #19 1.761 0.600 0.954 -0.354 -74.258 2.494 0.019
O1 #25 N1 #21 2.684 2.591 4.031 -1.439 81.178 3.850 0.070
O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.211 3.650 0.074
O1 #25 N3 #23 2.515 3.096 4.734 -1.638 98.371 3.650 0.074
O1 #25 N4 #24 2.631 1.881 3.109 -1.228 107.744 3.650 0.074
O3 #26 C3 #3 3.084 0.309 0.841 -0.531 0.000 3.795 0.069
O3 #26 C4 #4 3.898 -0.067 0.049 -0.116 0.000 3.795 0.069
O3 #26 C5 #5 3.791 -0.069 0.070 -0.139 -25.493 3.795 0.069
O3 #26 C6 #6 3.093 0.254 0.756 -0.502 -114.112 3.767 0.070
O3 #26 H3 #8 2.628 0.307 0.652 -0.345 0.000 3.368 0.034
O3 #26 H6 #10 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
O3 #26 N1 #21 3.642 -0.060 0.141 -0.201 60.103 3.850 0.070
O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.129 3.650 0.074
O3 #26 N3 #23 3.188 0.037 0.395 -0.358 77.931 3.650 0.074
O3 #26 N4 #24 3.028 0.217 0.717 -0.499 93.874 3.650 0.074
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: BAOXLM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41
O1F #5 32 O2F #6 32
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M
O1F #5 O2CM O2F #6 O2CM
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800
O1F #5 -0.900 O2F #6 -0.900
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000
O1F #5 -0.500 O2F #6 -0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 278.92570
Bond Stretching 5.21493
Angle Bending 10.66153
Out-of-Plane Bending 0.00000
Stretch-Bend 3.19892
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 4.47410
vdW Attraction -2.29169
Net vdW 2.18242
Electrostatic 257.66791
RMS gradient = 8.26E-03 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
O2 #2 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
C1 #3 C1F #4 41 41 0 1.559 1.443 0.116 3.911 5.029
C1F #4 O1F #5 41 32 0 1.283 1.261 0.022 0.326 9.756
C1F #4 O2F #6 41 32 0 1.283 1.261 0.022 0.326 9.756
TOTAL BOND STRAIN ENERGY = 5.2149
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.277 130.600 -4.323 0.499 1.181
O1 C1 #3 C1F 32 41 41 0 116.862 107.694 9.168 2.416 1.401
O2 C1 #3 C1F 32 41 41 0 116.862 107.694 9.168 2.416 1.401
C1 C1F #4 O1F 41 41 32 0 116.862 107.694 9.168 2.416 1.401
C1 C1F #4 O2F 41 41 32 0 116.862 107.694 9.168 2.416 1.401
O1F C1F #4 O2F 32 41 32 0 126.277 130.600 -4.323 0.499 1.181
TOTAL ANGLE STRAIN ENERGY = 10.6615
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
O2 C1 #3 O1 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
O1 C1 #3 C1F 32 41 41 0 116.862 9.168 0.022 0.152 0.300
C1F C1 #3 O1 41 41 32 0 116.862 9.168 0.116 0.804 0.300
O2 C1 #3 C1F 32 41 41 0 116.862 9.168 0.022 0.152 0.300
C1F C1 #3 O2 41 41 32 0 116.862 9.168 0.116 0.804 0.300
C1 C1F #4 O1F 41 41 32 0 116.862 9.168 0.116 0.804 0.300
O1F C1F #4 C1 32 41 41 0 116.862 9.168 0.022 0.152 0.300
C1 C1F #4 O2F 41 41 32 0 116.862 9.168 0.116 0.804 0.300
O2F C1F #4 C1 32 41 41 0 116.862 9.168 0.022 0.152 0.300
O1F C1F #4 O2F 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
O2F C1F #4 O1F 32 41 32 0 126.277 -4.323 0.022 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 3.1989
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1F #4 32 41 32 41 0.000 0.000 0.180
O1 C1 C1F O2 #2 32 41 41 32 0.000 0.000 0.180
O2 C1 C1F O1 #1 32 41 41 32 0.000 0.000 0.180
C1 C1F O1F O2F #6 41 41 32 32 0.000 0.000 0.180
C1 C1F O2F O1F #5 41 41 32 32 0.000 0.000 0.180
O1F C1F O2F C1 #3 32 41 32 41 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C1F #4 O1F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #3 C1F #4 O2F 32 41 41 32 0 -180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O1F 32 41 41 32 0 180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O2F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
259.850 2.182 4.474 -2.292 257.668 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1F #5 O1 #1 2.719 1.167 2.141 -0.974 72.861 3.620 0.076
O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.973 3.620 0.076
O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.973 3.620 0.076
O2F #6 O2 #2 2.719 1.167 2.141 -0.974 72.861 3.620 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> #
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
9832115501
New Structure Name/Conformational Index: BBSPRT10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7
O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3
C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37
H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5
H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C
O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS
C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB
H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC
H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570
O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658
C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150
C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150
H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.55387
Bond Stretching 2.36723
Angle Bending 5.89777
Out-of-Plane Bending 0.02765
Stretch-Bend 0.02119
Bond Torsion
Rotatable Bonds -8.47137
Ring Bonds 1.85238
Total Torsion -6.61899
Nonbonded
vdW Repulsion 39.90402
vdW Attraction -24.47977
Net vdW 15.42425
Electrostatic -30.67297
RMS gradient = 1.51E-02 Kcal/A
OPTIMOL> # anal
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C7 #14 13 37 0 1.891 1.891 0.000 0.000 3.031
S1 #2 C1 #8 15 3 0 1.722 1.748 -0.026 0.181 3.536
S1 #2 C3 #10 15 20 0 1.815 1.822 -0.007 0.010 2.757
S2 #3 O2 #5 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #3 O3 #6 18 32 0 1.445 1.450 -0.005 0.020 10.748
S2 #3 N1 #7 18 43 0 1.680 1.710 -0.030 0.220 3.301
S2 #3 C4 #11 18 37 0 1.773 1.770 0.003 0.002 3.281
O1 #4 C1 #8 7 3 0 1.211 1.222 -0.011 0.118 12.950
N1 #7 C2 #9 43 20 0 1.506 1.487 0.019 0.095 3.737
N1 #7 H1 #17 43 28 0 1.022 1.028 -0.006 0.019 6.265
C1 #8 C2 #9 3 20 0 1.565 1.530 0.035 0.273 3.298
C2 #9 C3 #10 20 20 0 1.551 1.526 0.025 0.163 3.663
C2 #9 H2 #18 20 5 0 1.100 1.093 0.007 0.017 4.852
C3 #10 H31 #19 20 5 0 1.096 1.093 0.003 0.003 4.852
C3 #10 H32 #20 20 5 0 1.095 1.093 0.002 0.001 4.852
C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.231 5.573
C4 #11 C9 #16 37 37 0 1.399 1.374 0.025 0.238 5.573
C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.189 5.573
C5 #12 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #13 C7 #14 37 37 0 1.396 1.374 0.022 0.179 5.573
C6 #13 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #14 C8 #15 37 37 0 1.396 1.374 0.022 0.183 5.573
C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.188 5.573
C8 #15 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #16 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 2.3672
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.976 79.842 -2.866 0.306 1.666
O2 S2 #3 O3 32 18 32 0 122.333 120.924 1.409 0.068 1.569
O2 S2 #3 N1 32 18 43 0 107.079 108.548 -1.469 0.075 1.569
O2 S2 #3 C4 32 18 37 0 108.418 105.280 3.138 0.316 1.497
O3 S2 #3 N1 32 18 43 0 106.197 108.548 -2.351 0.193 1.569
O3 S2 #3 C4 32 18 37 0 108.213 105.280 2.933 0.277 1.497
N1 S2 #3 C4 43 18 37 0 102.914 99.200 3.714 0.417 1.416
S2 N1 #7 C2 18 43 20 0 125.005 123.768 1.237 0.032 0.961
S2 N1 #7 H1 18 43 28 0 111.259 116.881 -5.622 0.452 0.628
C2 N1 #7 H1 20 43 28 0 117.656 115.000 2.656 0.095 0.626
S1 C1 #8 O1 15 3 7 0 127.988 123.313 4.675 0.510 1.101
S1 C1 #8 C2 15 3 20 4 94.706 91.041 3.665 0.386 1.345
O1 C1 #8 C2 7 3 20 0 137.280 129.492 7.788 0.897 0.713
N1 C2 #9 C1 43 20 3 0 117.802 116.707 1.095 0.025 0.960
N1 C2 #9 C3 43 20 20 0 116.122 116.540 -0.418 0.004 0.964
N1 C2 #9 H2 43 20 5 0 109.232 111.686 -2.454 0.088 0.655
C1 C2 #9 C3 3 20 20 4 89.927 88.961 0.966 0.031 1.524
C1 C2 #9 H2 3 20 5 0 111.004 112.989 -1.985 0.055 0.624
C3 C2 #9 H2 20 20 5 0 111.633 113.940 -2.307 0.067 0.564
S1 C3 #10 C2 15 20 20 4 91.588 90.483 1.105 0.035 1.324
S1 C3 #10 H31 15 20 5 0 113.401 114.339 -0.938 0.011 0.562
S1 C3 #10 H32 15 20 5 0 114.924 114.339 0.585 0.004 0.562
C2 C3 #10 H31 20 20 5 0 114.381 113.940 0.441 0.002 0.564
C2 C3 #10 H32 20 20 5 0 114.122 113.940 0.182 0.000 0.564
H31 C3 #10 H32 5 20 5 0 107.958 109.107 -1.149 0.013 0.439
S2 C4 #11 C5 18 37 37 0 119.362 113.991 5.371 0.626 1.029
S2 C4 #11 C9 18 37 37 0 119.845 113.991 5.854 0.742 1.029
C5 C4 #11 C9 37 37 37 0 120.765 119.977 0.788 0.009 0.669
C4 C5 #12 C6 37 37 37 0 119.478 119.977 -0.499 0.004 0.669
C4 C5 #12 H5 37 37 5 0 120.955 120.571 0.384 0.002 0.563
C6 C5 #12 H5 37 37 5 0 119.567 120.571 -1.004 0.013 0.563
C5 C6 #13 C7 37 37 37 0 119.793 119.977 -0.184 0.000 0.669
C5 C6 #13 H6 37 37 5 0 119.599 120.571 -0.972 0.012 0.563
C7 C6 #13 H6 37 37 5 0 120.608 120.571 0.037 0.000 0.563
BR1 C7 #14 C6 13 37 37 0 119.680 118.117 1.563 0.049 0.917
BR1 C7 #14 C8 13 37 37 0 119.631 118.117 1.514 0.046 0.917
C6 C7 #14 C8 37 37 37 0 120.687 119.977 0.710 0.007 0.669
C7 C8 #15 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669
C7 C8 #15 H8 37 37 5 0 120.557 120.571 -0.014 0.000 0.563
C9 C8 #15 H8 37 37 5 0 119.666 120.571 -0.905 0.010 0.563
C4 C9 #16 C8 37 37 37 0 119.485 119.977 -0.492 0.004 0.669
C4 C9 #16 H9 37 37 5 0 120.991 120.571 0.420 0.002 0.563
C8 C9 #16 H9 37 37 5 0 119.524 120.571 -1.047 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.8978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.976 -2.866 -0.026 0.056 0.300
C3 S1 #2 C1 20 15 3 4 76.976 -2.866 -0.007 0.015 0.300
O2 S2 #3 O3 32 18 32 0 122.333 1.409 -0.005 -0.007 0.404
O3 S2 #3 O2 32 18 32 0 122.333 1.409 -0.005 -0.007 0.404
O2 S2 #3 N1 32 18 43 0 107.079 -1.469 -0.005 0.007 0.384
N1 S2 #3 O2 43 18 32 0 107.079 -1.469 -0.030 0.031 0.281
O2 S2 #3 C4 32 18 37 0 108.418 3.138 -0.005 -0.011 0.300
C4 S2 #3 O2 37 18 32 0 108.418 3.138 0.003 0.008 0.300
O3 S2 #3 N1 32 18 43 0 106.197 -2.351 -0.005 0.012 0.384
N1 S2 #3 O3 43 18 32 0 106.197 -2.351 -0.030 0.049 0.281
O3 S2 #3 C4 32 18 37 0 108.213 2.933 -0.005 -0.011 0.300
C4 S2 #3 O3 37 18 32 0 108.213 2.933 0.003 0.007 0.300
N1 S2 #3 C4 43 18 37 0 102.914 3.714 -0.030 -0.083 0.300
C4 S2 #3 N1 37 18 43 0 102.914 3.714 0.003 0.009 0.300
S2 N1 #7 C2 18 43 20 0 125.005 1.237 -0.030 -0.046 0.500
C2 N1 #7 S2 20 43 18 0 125.005 1.237 0.019 0.018 0.300
S2 N1 #7 H1 18 43 28 0 111.259 -5.622 -0.030 0.146 0.350
H1 N1 #7 S2 28 43 18 0 111.259 -5.622 -0.006 0.004 0.050
C2 N1 #7 H1 20 43 28 0 117.656 2.656 0.019 0.038 0.300
H1 N1 #7 C2 28 43 20 0 117.656 2.656 -0.006 -0.004 0.100
S1 C1 #8 O1 15 3 7 0 127.988 4.675 -0.026 -0.153 0.500
O1 C1 #8 S1 7 3 15 0 127.988 4.675 -0.011 -0.039 0.300
S1 C1 #8 C2 15 3 20 4 94.706 3.665 -0.026 -0.120 0.500
C2 C1 #8 S1 20 3 15 4 94.706 3.665 0.035 0.097 0.300
O1 C1 #8 C2 7 3 20 0 137.280 7.788 -0.011 -0.188 0.865
C2 C1 #8 O1 20 3 7 0 137.280 7.788 0.035 -0.124 -0.181
N1 C2 #9 C1 43 20 |
