# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:37:07 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 G8S  G8S  4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium  ligand  83  42  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G8S
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 G8S  CL    CL  CL    0  -0.116  -11.8367  -3.8792  -1.5900
 G8S  CAA   C   CH3   0  -0.553   13.7114   0.9735  -1.6054
 G8S  CAB   C   CH3   0  -0.552   13.7718  -1.4490  -2.2553
 G8S  CAC   C   CH3   0  -0.563   -9.4248   1.0461   2.2610
 G8S  CAE   C   CR16  0  -0.211  -11.5438  -1.2930  -0.8862
 G8S  CAF   C   CR16  0  -0.210   -9.7723  -2.8014  -0.2318
 G8S  CAG   C   CR16  0  -0.297    5.8900  -0.7748  -0.1491
 G8S  CAH   C   CR16  0  -0.297    5.9901   0.9462   1.5073
 G8S  CAI   C   CR16  0  -0.299   -1.6642   0.5382  -0.8253
 G8S  CAJ   C   CR16  0  -0.294   -1.3925   2.3805   0.6740
 G8S  CAK   C   CR16  0  -0.270    7.0343  -1.3528   0.3761
 G8S  CAL   C   CR16  0  -0.287    7.1375   0.3706   2.0360
 G8S  CAM   C   CR16  0  -0.275   -2.7954   1.1358  -1.3586
 G8S  CAN   C   CR16  0  -0.287   -2.5246   2.9818   0.1434
 G8S  CAO   C   CR16  0  -0.250  -10.8591  -0.2412  -0.2974
 G8S  CAP   C   CR16  0  -0.250   -9.0980  -1.7452   0.3606
 G8S  CAQ   C   CR16  0  -0.430   11.5904   0.3983   0.1524
 G8S  CAR   C   CR16  0  -0.433   11.6407  -1.9247  -0.4741
 G8S  CAS   C   CR16  0  -0.428   -7.1593   2.2063   1.0183
 G8S  CAT   C   CR16  0  -0.410   -7.4587   0.8239  -0.9267
 G8S  CAU   C   CR16  0   0.086   10.5655   0.1059   0.9951
 G8S  CAV   C   CR16  0   0.070   10.6134  -2.1376   0.3932
 G8S  CAW   C   CR16  0   0.088   -6.0874   2.7726   0.3989
 G8S  CAX   C   CR16  0   0.074   -6.3793   1.4402  -1.4807
 G8S  CAY   C   CH2   0  -0.417    2.8425   0.4360   0.5586
 G8S  CAZ   C   CH2   0  -0.417    1.5590   1.0633   0.0328
 G8S  CBA   C   CH2   0  -0.509    4.0873   0.9877  -0.1385
 G8S  CBC   C   CH2   0  -0.455    8.9351  -1.3860   2.0214
 G8S  CBD   C   CH2   0  -0.479   -4.4858   2.9955  -1.4279
 G8S  CBE   C   CR6   0  -0.033  -10.9910  -2.5641  -0.8493
 G8S  CBF   C   CR6   0   0.133    5.3515   0.3864   0.4050
 G8S  CBG   C   CR6   0   0.133   -0.9456   1.1495   0.2004
 G8S  CBH   C   CR6   0   0.117    7.6727  -0.7823   1.4739
 G8S  CBI   C   CR6   0   0.138   -3.2390   2.3637  -0.8768
 G8S  CBJ   C   CR6   0   0.536   12.1869  -0.6246  -0.6326
 G8S  CBK   C   CR6   0   0.214   -9.6393  -0.4671   0.3252
 G8S  CBL   C   CR6   0   0.515   -7.8965   1.1861   0.3699
 G8S  NBM   N   NT    0  -0.478   13.1955  -0.3770  -1.4629
 G8S  NBN   N   NT    0  -0.562   -8.9558   0.6122   0.9518
 G8S  NBO   N   NR6   1  -0.437   10.0779  -1.1437   1.1257
 G8S  NBP   N   NR6   1  -0.428   -5.6961   2.4025  -0.8336
 G8S  HAA   H   HCH3  0   0.276   14.5451   0.9648  -2.2988
 G8S  HAAA  H   HCH3  0   0.261   12.9509   1.6506  -1.9975
 G8S  HAAB  H   HCH3  0   0.261   14.0711   1.3653  -0.6533
 G8S  HAB   H   HCH3  0   0.261   14.1709  -2.2417  -1.6212
 G8S  HABA  H   HCH3  0   0.261   13.0375  -1.8825  -2.9359
 G8S  HABB  H   HCH3  0   0.276   14.5879  -1.0526  -2.8500
 G8S  HAC   H   HCH3  0   0.269   -8.6785   0.8509   3.0323
 G8S  HACA  H   HCH3  0   0.267   -9.6675   2.1087   2.2596
 G8S  HACB  H   HCH3  0   0.284  -10.3232   0.4911   2.5106
 G8S  HAE   H   HCR6  0   0.290  -12.4937  -1.1179  -1.3720
 G8S  HAF   H   HCR6  0   0.290   -9.3525  -3.7972  -0.2036
 G8S  HAG   H   HCR6  0   0.251    5.4053  -1.2330  -1.0034
 G8S  HAH   H   HCR6  0   0.251    5.5909   1.8467   1.9596
 G8S  HAI   H   HCR6  0   0.252   -1.3344  -0.4179  -1.2146
 G8S  HAJ   H   HCR6  0   0.252   -0.8458   2.8793   1.4657
 G8S  HAK   H   HCR6  0   0.254    7.4296  -2.2556  -0.0757
 G8S  HAL   H   HCR6  0   0.259    7.6186   0.8270   2.8933
 G8S  HAM   H   HCR6  0   0.254   -3.3325   0.6400  -2.1592
 G8S  HAN   H   HCR6  0   0.259   -2.8460   3.9438   0.5259
 G8S  HAO   H   HCR6  0   0.284  -11.2776   0.7564  -0.3286
 G8S  HAP   H   HCR6  0   0.286   -8.1490  -1.9223   0.8500
 G8S  HAQ   H   HCR6  0   0.316   11.9259   1.4224   0.1078
 G8S  HAR   H   HCR6  0   0.317   12.0148  -2.7727  -1.0260
 G8S  HAS   H   HCR6  0   0.321   -7.4121   2.5591   2.0060
 G8S  HAT   H   HCR6  0   0.316   -7.9661   0.0719  -1.5111
 G8S  HAU   H   HCR6  0   0.334   10.1010   0.8718   1.5989
 G8S  HAV   H   HCR6  0   0.337   10.1903  -3.1221   0.5285
 G8S  HAW   H   HCR6  0   0.336   -5.5081   3.5479   0.8790
 G8S  HAX   H   HCR6  0   0.337   -6.0377   1.1865  -2.4734
 G8S  HAY   H   HCH2  0   0.226    2.9237   0.6125   1.6357
 G8S  HAYA  H   HCH2  0   0.227    2.8041  -0.6501   0.4271
 G8S  HAZ   H   HCH2  0   0.226    1.6060   2.1501   0.1565
 G8S  HAZA  H   HCH2  0   0.227    1.4726   0.8805  -1.0429
 G8S  HBA   H   HCH2  0   0.242    4.0149   0.7938  -1.2119
 G8S  HBAA  H   HCH2  0   0.241    4.1137   2.0740  -0.0169
 G8S  HBB   H   HCH2  0   0.242    0.2677  -0.5574   0.6202
 G8S  HBBA  H   HCH2  0   0.242    0.3937   0.7250   1.8110
 G8S  HBC   H   HCH2  0   0.313    9.1805  -0.9692   2.9974
 G8S  HBCA  H   HCH2  0   0.307    8.8447  -2.4643   2.1411
 G8S  HBD   H   HCH2  0   0.317   -4.5107   4.0653  -1.2266
 G8S  HBDA  H   HCH2  0   0.313   -4.5597   2.8647  -2.5061
 G8S  CBB   C   CH2   0  -0.508    0.3116   0.5285   0.7386

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 G8S  CL   CBE   single    1.730  0.020  1.730
 G8S  CAA  NBM   single    1.453  0.020  1.453
 G8S  CAB  NBM   single    1.452  0.020  1.452
 G8S  CAC  NBN   single    1.457  0.020  1.457
 G8S  CAE  CAO   aromatic  1.386  0.020  1.386
 G8S  CAE  CBE   aromatic  1.387  0.020  1.387
 G8S  CAF  CAP   aromatic  1.386  0.020  1.386
 G8S  CAF  CBE   aromatic  1.387  0.020  1.387
 G8S  CAG  CAK   aromatic  1.385  0.020  1.385
 G8S  CAG  CBF   aromatic  1.395  0.020  1.395
 G8S  CAH  CAL   aromatic  1.388  0.020  1.388
 G8S  CAH  CBF   aromatic  1.391  0.020  1.391
 G8S  CAI  CAM   aromatic  1.386  0.020  1.386
 G8S  CAI  CBG   aromatic  1.394  0.020  1.394
 G8S  CAJ  CAN   aromatic  1.387  0.020  1.387
 G8S  CAJ  CBG   aromatic  1.393  0.020  1.393
 G8S  CAK  CBH   aromatic  1.392  0.020  1.392
 G8S  CAL  CBH   aromatic  1.390  0.020  1.390
 G8S  CAM  CBI   aromatic  1.392  0.020  1.392
 G8S  CAN  CBI   aromatic  1.390  0.020  1.390
 G8S  CAO  CBK   aromatic  1.388  0.020  1.388
 G8S  CAP  CBK   aromatic  1.388  0.020  1.388
 G8S  CAQ  CAU   aromatic  1.359  0.020  1.359
 G8S  CAQ  CBJ   aromatic  1.421  0.020  1.421
 G8S  CAR  CAV   aromatic  1.361  0.020  1.361
 G8S  CAR  CBJ   aromatic  1.419  0.020  1.419
 G8S  CAS  CAW   aromatic  1.361  0.020  1.361
 G8S  CAS  CBL   aromatic  1.416  0.020  1.416
 G8S  CAT  CAX   aromatic  1.361  0.020  1.361
 G8S  CAT  CBL   aromatic  1.416  0.020  1.416
 G8S  CAU  NBO   aromatic  1.348  0.020  1.348
 G8S  CAV  NBO   aromatic  1.346  0.020  1.346
 G8S  CAW  NBP   aromatic  1.345  0.020  1.345
 G8S  CAX  NBP   aromatic  1.346  0.020  1.346
 G8S  CAY  CAZ   single    1.522  0.020  1.522
 G8S  CAY  CBA   single    1.530  0.020  1.530
 G8S  CAZ  CBB   single    1.530  0.020  1.530
 G8S  CBA  CBF   single    1.502  0.020  1.502
 G8S  CBB  CBG   single    1.502  0.020  1.502
 G8S  CBC  CBH   single    1.503  0.020  1.503
 G8S  CBC  NBO   single    1.472  0.020  1.472
 G8S  CBD  CBI   single    1.502  0.020  1.502
 G8S  CBD  NBP   single    1.473  0.020  1.473
 G8S  CBJ  NBM   single    1.330  0.020  1.330
 G8S  CBK  NBN   single    1.423  0.020  1.423
 G8S  CBL  NBN   single    1.338  0.020  1.338
 G8S  CAA  HAA   single    0.970  0.020  1.090
 G8S  CAA  HAAA  single    0.970  0.020  1.090
 G8S  CAA  HAAB  single    0.970  0.020  1.090
 G8S  CAB  HAB   single    0.970  0.020  1.090
 G8S  CAB  HABA  single    0.970  0.020  1.090
 G8S  CAB  HABB  single    0.970  0.020  1.090
 G8S  CAC  HAC   single    0.970  0.020  1.090
 G8S  CAC  HACA  single    0.970  0.020  1.090
 G8S  CAC  HACB  single    0.970  0.020  1.090
 G8S  CAE  HAE   single    0.930  0.020  1.080
 G8S  CAF  HAF   single    0.930  0.020  1.080
 G8S  CAG  HAG   single    0.930  0.020  1.080
 G8S  CAH  HAH   single    0.930  0.020  1.080
 G8S  CAI  HAI   single    0.930  0.020  1.080
 G8S  CAJ  HAJ   single    0.930  0.020  1.080
 G8S  CAK  HAK   single    0.930  0.020  1.080
 G8S  CAL  HAL   single    0.930  0.020  1.080
 G8S  CAM  HAM   single    0.930  0.020  1.080
 G8S  CAN  HAN   single    0.930  0.020  1.080
 G8S  CAO  HAO   single    0.930  0.020  1.080
 G8S  CAP  HAP   single    0.930  0.020  1.080
 G8S  CAQ  HAQ   single    0.930  0.020  1.080
 G8S  CAR  HAR   single    0.930  0.020  1.080
 G8S  CAS  HAS   single    0.930  0.020  1.080
 G8S  CAT  HAT   single    0.930  0.020  1.080
 G8S  CAU  HAU   single    0.930  0.020  1.080
 G8S  CAV  HAV   single    0.930  0.020  1.080
 G8S  CAW  HAW   single    0.930  0.020  1.080
 G8S  CAX  HAX   single    0.930  0.020  1.080
 G8S  CAY  HAY   single    0.970  0.020  1.090
 G8S  CAY  HAYA  single    0.970  0.020  1.090
 G8S  CAZ  HAZ   single    0.970  0.020  1.090
 G8S  CAZ  HAZA  single    0.970  0.020  1.090
 G8S  CBA  HBA   single    0.970  0.020  1.090
 G8S  CBA  HBAA  single    0.970  0.020  1.090
 G8S  CBB  HBB   single    0.970  0.020  1.090
 G8S  CBB  HBBA  single    0.970  0.020  1.090
 G8S  CBC  HBC   single    0.970  0.020  1.090
 G8S  CBC  HBCA  single    0.970  0.020  1.090
 G8S  CBD  HBD   single    0.970  0.020  1.090
 G8S  CBD  HBDA  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 G8S  HAAB  CAA  HAAA  108.70  3.000
 G8S  HAAB  CAA  HAA   107.92  3.000
 G8S  HAAA  CAA  HAA   108.13  3.000
 G8S  HAAB  CAA  NBM   111.43  3.000
 G8S  HAAA  CAA  NBM   111.38  3.000
 G8S  HAA   CAA  NBM   109.16  3.000
 G8S  HABB  CAB  HABA  108.04  3.000
 G8S  HABB  CAB  HAB   108.00  3.000
 G8S  HABA  CAB  HAB   108.67  3.000
 G8S  HABB  CAB  NBM   109.15  3.000
 G8S  HABA  CAB  NBM   111.50  3.000
 G8S  HAB   CAB  NBM   111.37  3.000
 G8S  HACB  CAC  HACA  108.33  3.000
 G8S  HACB  CAC  HAC   108.20  3.000
 G8S  HACA  CAC  HAC   109.13  3.000
 G8S  HACB  CAC  NBN   108.72  3.000
 G8S  HACA  CAC  NBN   111.15  3.000
 G8S  HAC   CAC  NBN   111.21  3.000
 G8S  HAE   CAE  CBE   120.71  3.000
 G8S  HAE   CAE  CAO   120.13  3.000
 G8S  CBE   CAE  CAO   119.16  3.000
 G8S  HAF   CAF  CBE   120.70  3.000
 G8S  HAF   CAF  CAP   120.13  3.000
 G8S  CBE   CAF  CAP   119.18  3.000
 G8S  HAG   CAG  CBF   119.50  3.000
 G8S  HAG   CAG  CAK   119.46  3.000
 G8S  CBF   CAG  CAK   121.04  3.000
 G8S  HAH   CAH  CBF   119.72  3.000
 G8S  HAH   CAH  CAL   119.34  3.000
 G8S  CBF   CAH  CAL   120.94  3.000
 G8S  HAI   CAI  CBG   119.63  3.000
 G8S  HAI   CAI  CAM   119.38  3.000
 G8S  CBG   CAI  CAM   120.99  3.000
 G8S  HAJ   CAJ  CBG   119.56  3.000
 G8S  HAJ   CAJ  CAN   119.44  3.000
 G8S  CBG   CAJ  CAN   120.99  3.000
 G8S  HAK   CAK  CBH   120.17  3.000
 G8S  HAK   CAK  CAG   119.38  3.000
 G8S  CBH   CAK  CAG   120.45  3.000
 G8S  HAL   CAL  CBH   119.89  3.000
 G8S  HAL   CAL  CAH   119.57  3.000
 G8S  CBH   CAL  CAH   120.54  3.000
 G8S  HAM   CAM  CBI   120.08  3.000
 G8S  HAM   CAM  CAI   119.43  3.000
 G8S  CBI   CAM  CAI   120.49  3.000
 G8S  HAN   CAN  CBI   120.07  3.000
 G8S  HAN   CAN  CAJ   119.45  3.000
 G8S  CBI   CAN  CAJ   120.48  3.000
 G8S  HAO   CAO  CBK   120.18  3.000
 G8S  HAO   CAO  CAE   119.75  3.000
 G8S  CBK   CAO  CAE   120.07  3.000
 G8S  HAP   CAP  CBK   120.27  3.000
 G8S  HAP   CAP  CAF   119.68  3.000
 G8S  CBK   CAP  CAF   120.06  3.000
 G8S  HAQ   CAQ  CBJ   122.02  3.000
 G8S  HAQ   CAQ  CAU   117.68  3.000
 G8S  CBJ   CAQ  CAU   120.29  3.000
 G8S  HAR   CAR  CBJ   121.97  3.000
 G8S  HAR   CAR  CAV   117.70  3.000
 G8S  CBJ   CAR  CAV   120.33  3.000
 G8S  HAS   CAS  CBL   122.20  3.000
 G8S  HAS   CAS  CAW   117.71  3.000
 G8S  CBL   CAS  CAW   120.09  3.000
 G8S  HAT   CAT  CBL   121.93  3.000
 G8S  HAT   CAT  CAX   117.91  3.000
 G8S  CBL   CAT  CAX   120.16  3.000
 G8S  HAU   CAU  NBO   116.60  3.000
 G8S  HAU   CAU  CAQ   121.22  3.000
 G8S  NBO   CAU  CAQ   122.18  3.000
 G8S  HAV   CAV  NBO   116.69  3.000
 G8S  HAV   CAV  CAR   121.20  3.000
 G8S  NBO   CAV  CAR   122.11  3.000
 G8S  HAW   CAW  NBP   116.66  3.000
 G8S  HAW   CAW  CAS   121.23  3.000
 G8S  NBP   CAW  CAS   122.11  3.000
 G8S  HAX   CAX  NBP   116.70  3.000
 G8S  HAX   CAX  CAT   121.24  3.000
 G8S  NBP   CAX  CAT   122.05  3.000
 G8S  HAYA  CAY  HAY   106.31  3.000
 G8S  HAYA  CAY  CBA   109.37  3.000
 G8S  HAY   CAY  CBA   109.26  3.000
 G8S  HAYA  CAY  CAZ   109.74  3.000
 G8S  HAY   CAY  CAZ   109.63  3.000
 G8S  CBA   CAY  CAZ   112.34  3.000
 G8S  HAZA  CAZ  HAZ   106.27  3.000
 G8S  HAZA  CAZ  CBB   109.31  3.000
 G8S  HAZ   CAZ  CBB   109.27  3.000
 G8S  HAZA  CAZ  CAY   109.70  3.000
 G8S  HAZ   CAZ  CAY   109.50  3.000
 G8S  CBB   CAZ  CAY   112.59  3.000
 G8S  HBAA  CBA  HBA   106.68  3.000
 G8S  HBAA  CBA  CBF   109.70  3.000
 G8S  HBA   CBA  CBF   109.88  3.000
 G8S  HBAA  CBA  CAY   109.11  3.000
 G8S  HBA   CBA  CAY   109.25  3.000
 G8S  CBF   CBA  CAY   112.07  3.000
 G8S  HBCA  CBC  HBC   107.41  3.000
 G8S  HBCA  CBC  NBO   107.12  3.000
 G8S  HBC   CBC  NBO   107.90  3.000
 G8S  HBCA  CBC  CBH   111.60  3.000
 G8S  HBC   CBC  CBH   111.22  3.000
 G8S  NBO   CBC  CBH   111.37  3.000
 G8S  HBDA  CBD  HBD   107.43  3.000
 G8S  HBDA  CBD  NBP   107.19  3.000
 G8S  HBD   CBD  NBP   107.59  3.000
 G8S  HBDA  CBD  CBI   111.66  3.000
 G8S  HBD   CBD  CBI   111.37  3.000
 G8S  NBP   CBD  CBI   111.38  3.000
 G8S  CAF   CBE  CAE   121.27  3.000
 G8S  CAF   CBE  CL    119.35  3.000
 G8S  CAE   CBE  CL    119.37  3.000
 G8S  CBA   CBF  CAH   120.80  3.000
 G8S  CBA   CBF  CAG   120.97  3.000
 G8S  CAH   CBF  CAG   118.19  3.000
 G8S  CBB   CBG  CAJ   120.81  3.000
 G8S  CBB   CBG  CAI   120.93  3.000
 G8S  CAJ   CBG  CAI   118.20  3.000
 G8S  CBC   CBH  CAL   120.62  3.000
 G8S  CBC   CBH  CAK   120.53  3.000
 G8S  CAL   CBH  CAK   118.83  3.000
 G8S  CBD   CBI  CAN   120.57  3.000
 G8S  CBD   CBI  CAM   120.57  3.000
 G8S  CAN   CBI  CAM   118.85  3.000
 G8S  NBM   CBJ  CAR   122.17  3.000
 G8S  NBM   CBJ  CAQ   121.96  3.000
 G8S  CAR   CBJ  CAQ   115.87  3.000
 G8S  NBN   CBK  CAP   119.98  3.000
 G8S  NBN   CBK  CAO   119.75  3.000
 G8S  CAP   CBK  CAO   120.26  3.000
 G8S  NBN   CBL  CAT   122.24  3.000
 G8S  NBN   CBL  CAS   121.48  3.000
 G8S  CAT   CBL  CAS   116.28  3.000
 G8S  CBJ   NBM  CAB   120.28  3.000
 G8S  CBJ   NBM  CAA   120.25  3.000
 G8S  CAB   NBM  CAA   119.45  3.000
 G8S  CBL   NBN  CBK   120.94  3.000
 G8S  CBL   NBN  CAC   121.20  3.000
 G8S  CBK   NBN  CAC   117.84  3.000
 G8S  CBC   NBO  CAV   121.23  3.000
 G8S  CBC   NBO  CAU   119.50  3.000
 G8S  CAV   NBO  CAU   119.21  3.000
 G8S  CBD   NBP  CAX   120.72  3.000
 G8S  CBD   NBP  CAW   119.87  3.000
 G8S  CAX   NBP  CAW   119.32  3.000
 G8S  HBBA  CBB  HBB   106.72  3.000
 G8S  HBBA  CBB  CBG   109.88  3.000
 G8S  HBB   CBB  CBG   109.77  3.000
 G8S  HBBA  CBB  CAZ   109.17  3.000
 G8S  HBB   CBB  CAZ   109.27  3.000
 G8S  CBG   CBB  CAZ   111.88  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 G8S  CONST_01  CAP  CBK  CAO  CAE     0.00   0.0  0
 G8S  CONST_02  CAP  CAF  CBE  CAE     0.00   0.0  0
 G8S  CONST_03  CAO  CBK  CAP  CAF     0.00   0.0  0
 G8S  CONST_04  CAO  CAE  CBE  CAF     0.00   0.0  0
 G8S  CONST_05  CAL  CBH  CAK  CAG     0.00   0.0  0
 G8S  CONST_06  CAL  CAH  CBF  CAG     0.00   0.0  0
 G8S  CONST_07  CAK  CBH  CAL  CAH     0.00   0.0  0
 G8S  CONST_08  CAK  CAG  CBF  CAH     0.00   0.0  0
 G8S  CONST_09  CAN  CBI  CAM  CAI     0.00   0.0  0
 G8S  CONST_10  CAN  CAJ  CBG  CAI     0.00   0.0  0
 G8S  CONST_11  CAM  CBI  CAN  CAJ     0.00   0.0  0
 G8S  CONST_12  CAM  CAI  CBG  CAJ     0.00   0.0  0
 G8S  CONST_13  CAV  NBO  CAU  CAQ     0.00   0.0  0
 G8S  CONST_14  CAV  CAR  CBJ  CAQ     0.00   0.0  0
 G8S  CONST_15  CAU  NBO  CAV  CAR     0.00   0.0  0
 G8S  CONST_16  CAU  CAQ  CBJ  CAR     0.00   0.0  0
 G8S  CONST_17  CAX  NBP  CAW  CAS     0.00   0.0  0
 G8S  CONST_18  CAX  CAT  CBL  CAS     0.00   0.0  0
 G8S  CONST_19  CAW  NBP  CAX  CAT     0.00   0.0  0
 G8S  CONST_20  CAW  CAS  CBL  CAT     0.00   0.0  0
 G8S  CONST_21  CBK  CAO  CAE  CBE     0.00   0.0  0
 G8S  CONST_22  CBK  CAP  CAF  CBE     0.00   0.0  0
 G8S  CONST_23  CBH  CAK  CAG  CBF     0.00   0.0  0
 G8S  CONST_24  CBH  CAL  CAH  CBF     0.00   0.0  0
 G8S  CONST_25  CBI  CAM  CAI  CBG     0.00   0.0  0
 G8S  CONST_26  CBI  CAN  CAJ  CBG     0.00   0.0  0
 G8S  CONST_27  NBO  CAU  CAQ  CBJ     0.00   0.0  0
 G8S  CONST_28  NBO  CAV  CAR  CBJ     0.00   0.0  0
 G8S  CONST_29  NBP  CAW  CAS  CBL     0.00   0.0  0
 G8S  CONST_30  NBP  CAX  CAT  CBL     0.00   0.0  0
 G8S  CONST_31  CAO  CAE  CBE  CL    180.00   0.0  0
 G8S  CONST_32  CAP  CAF  CBE  CL    180.00   0.0  0
 G8S  CONST_33  NBN  CBK  CAO  CAE   180.00   0.0  0
 G8S  CONST_34  NBN  CBK  CAP  CAF   180.00   0.0  0
 G8S  CONST_35  CBC  CBH  CAK  CAG   180.00   0.0  0
 G8S  CONST_36  CBC  CBH  CAL  CAH   180.00   0.0  0
 G8S  CONST_37  CBD  CBI  CAM  CAI   180.00   0.0  0
 G8S  CONST_38  CBD  CBI  CAN  CAJ   180.00   0.0  0
 G8S  CONST_39  CBA  CBF  CAG  CAK   180.00   0.0  0
 G8S  CONST_40  CBA  CBF  CAH  CAL   180.00   0.0  0
 G8S  CONST_41  CBB  CBG  CAI  CAM   180.00   0.0  0
 G8S  CONST_42  CBB  CBG  CAJ  CAN   180.00   0.0  0
 G8S  CONST_43  CBC  NBO  CAU  CAQ   180.00   0.0  0
 G8S  CONST_44  CBC  NBO  CAV  CAR   180.00   0.0  0
 G8S  CONST_45  CBD  NBP  CAW  CAS   180.00   0.0  0
 G8S  CONST_46  CBD  NBP  CAX  CAT   180.00   0.0  0
 G8S  CONST_47  NBM  CBJ  CAQ  CAU   180.00   0.0  0
 G8S  CONST_48  NBM  CBJ  CAR  CAV   180.00   0.0  0
 G8S  CONST_49  NBN  CBL  CAS  CAW   180.00   0.0  0
 G8S  CONST_50  NBN  CBL  CAT  CAX   180.00   0.0  0
 G8S  CONST_51  HAF  CAF  CBE  CAE   180.00   0.0  0
 G8S  CONST_52  HAE  CAE  CBE  CAF   180.00   0.0  0
 G8S  CONST_53  HAH  CAH  CBF  CAG   180.00   0.0  0
 G8S  CONST_54  HAG  CAG  CBF  CAH   180.00   0.0  0
 G8S  CONST_55  HAJ  CAJ  CBG  CAI   180.00   0.0  0
 G8S  CONST_56  HAI  CAI  CBG  CAJ   180.00   0.0  0
 G8S  CONST_57  HAL  CAL  CBH  CAK   180.00   0.0  0
 G8S  CONST_58  HAK  CAK  CBH  CAL   180.00   0.0  0
 G8S  CONST_59  HAN  CAN  CBI  CAM   180.00   0.0  0
 G8S  CONST_60  HAM  CAM  CBI  CAN   180.00   0.0  0
 G8S  CONST_61  HAP  CAP  CBK  CAO   180.00   0.0  0
 G8S  CONST_62  HAO  CAO  CBK  CAP   180.00   0.0  0
 G8S  CONST_63  HAR  CAR  CBJ  CAQ   180.00   0.0  0
 G8S  CONST_64  HAQ  CAQ  CBJ  CAR   180.00   0.0  0
 G8S  CONST_65  HAT  CAT  CBL  CAS   180.00   0.0  0
 G8S  CONST_66  HAS  CAS  CBL  CAT   180.00   0.0  0
 G8S  CONST_67  HAV  CAV  NBO  CAU   180.00   0.0  0
 G8S  CONST_68  HAU  CAU  NBO  CAV   180.00   0.0  0
 G8S  CONST_69  HAX  CAX  NBP  CAW   180.00   0.0  0
 G8S  CONST_70  HAW  CAW  NBP  CAX   180.00   0.0  0
 G8S  CONST_71  CAQ  CBJ  NBM  CAA     0.00   0.0  0
 G8S  CONST_72  CAR  CBJ  NBM  CAA   180.00   0.0  0
 G8S  CONST_73  CAQ  CBJ  NBM  CAB   180.00   0.0  0
 G8S  CONST_74  CAR  CBJ  NBM  CAB     0.00   0.0  0
 G8S  Var_01    NBO  CBC  CBH  CAK    72.48  30.0  1
 G8S  Var_02    NBP  CBD  CBI  CAM    80.01  30.0  3
 G8S  Var_03    CBL  NBN  CBK  CAO  -103.65  30.0  2
 G8S  Var_04    CBK  NBN  CBL  CAS  -176.15  30.0  2
 G8S  Var_05    CBH  CBC  NBO  CAU    69.54  30.0  1
 G8S  Var_06    CBI  CBD  NBP  CAW    78.54  30.0  2
 G8S  Var_07    CAY  CBA  CBF  CAG    90.11  30.0  1
 G8S  Var_08    CAZ  CBB  CBG  CAI    93.08  30.0  1
 G8S  Var_09    CBG  CBB  CAZ  CAY  -179.54  30.0  3
 G8S  Var_10    CBF  CBA  CAY  CAZ   178.78  30.0  3
 G8S  Var_11    HAA  CAA  NBM  CBJ   178.26  30.0  3
 G8S  Var_12    HAB  CAB  NBM  CBJ   -59.79  30.0  3
 G8S  Var_13    HAC  CAC  NBN  CBK   114.00  30.0  3
 G8S  Var_14    CBB  CAZ  CAY  CBA  -179.27  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G8S  plan-1  CL   0.020
 G8S  plan-1  CAE  0.020
 G8S  plan-1  CAF  0.020
 G8S  plan-1  CAO  0.020
 G8S  plan-1  CAP  0.020
 G8S  plan-1  CBE  0.020
 G8S  plan-1  CBK  0.020
 G8S  plan-1  NBN  0.020
 G8S  plan-1  HAE  0.020
 G8S  plan-1  HAF  0.020
 G8S  plan-1  HAO  0.020
 G8S  plan-1  HAP  0.020
 G8S  plan-2  CAG  0.020
 G8S  plan-2  CAH  0.020
 G8S  plan-2  CAK  0.020
 G8S  plan-2  CAL  0.020
 G8S  plan-2  CBA  0.020
 G8S  plan-2  CBC  0.020
 G8S  plan-2  CBF  0.020
 G8S  plan-2  CBH  0.020
 G8S  plan-2  HAG  0.020
 G8S  plan-2  HAH  0.020
 G8S  plan-2  HAK  0.020
 G8S  plan-2  HAL  0.020
 G8S  plan-3  CAI  0.020
 G8S  plan-3  CAJ  0.020
 G8S  plan-3  CAM  0.020
 G8S  plan-3  CAN  0.020
 G8S  plan-3  CBD  0.020
 G8S  plan-3  CBG  0.020
 G8S  plan-3  CBI  0.020
 G8S  plan-3  HAI  0.020
 G8S  plan-3  HAJ  0.020
 G8S  plan-3  HAM  0.020
 G8S  plan-3  HAN  0.020
 G8S  plan-3  CBB  0.020
 G8S  plan-4  CAQ  0.020
 G8S  plan-4  CAR  0.020
 G8S  plan-4  CAU  0.020
 G8S  plan-4  CAV  0.020
 G8S  plan-4  CBC  0.020
 G8S  plan-4  CBJ  0.020
 G8S  plan-4  NBM  0.020
 G8S  plan-4  NBO  0.020
 G8S  plan-4  HAQ  0.020
 G8S  plan-4  HAR  0.020
 G8S  plan-4  HAU  0.020
 G8S  plan-4  HAV  0.020
 G8S  plan-5  CAS  0.020
 G8S  plan-5  CAT  0.020
 G8S  plan-5  CAW  0.020
 G8S  plan-5  CAX  0.020
 G8S  plan-5  CBD  0.020
 G8S  plan-5  CBL  0.020
 G8S  plan-5  NBN  0.020
 G8S  plan-5  NBP  0.020
 G8S  plan-5  HAS  0.020
 G8S  plan-5  HAT  0.020
 G8S  plan-5  HAW  0.020
 G8S  plan-5  HAX  0.020
 G8S  plan-6  CAA  0.020
 G8S  plan-6  CAB  0.020
 G8S  plan-6  CBJ  0.020
 G8S  plan-6  NBM  0.020

