# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 19:36:48 2022
#   Inital geometry file: a 201 line input string
#   Ligand name: 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2cccc(NC(=O)Nc3ccc(cc3)N(C)c4ccnc(Nc5ccc(C[S](C)(=O)=O)cc5)n4)c2
#
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
 GW8  GW8  1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea  ligand  81  45  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GW8
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
 GW8  N1    N  N     0  -0.492   4.3352  -3.7880  -0.9682
 GW8  C2    C  CR6   0   0.597   3.1883  -3.2203  -0.6187
 GW8  N3    N  N     0  -0.517   2.0169  -3.8303  -0.4623
 GW8  C4    C  CR6   0   0.547   1.9632  -5.1401  -0.6769
 GW8  C5    C  CR16  0  -0.449   3.1261  -5.8498  -1.0501
 GW8  C6    C  CR16  0  -0.004   4.2704  -5.1039  -1.1750
 GW8  CAB   C  CH3   0  -0.554   0.6747  -7.2056  -0.6437
 GW8  CAC   C  CH3   0  -0.795   8.7984   3.8717   0.9972
 GW8  OAD   O  O     0  -0.492  -3.5414  -0.9360  -0.3641
 GW8  OAF   O  OS    0  -0.682   8.4041   1.2941   1.4059
 GW8  OAG   O  OS    0  -0.683   6.6142   2.8985   2.1154
 GW8  CAH   C  CR16  0  -0.236  -7.9995   1.3253   1.3482
 GW8  CAJ   C  CR16  0  -0.350  -7.3116   0.1265   1.3873
 GW8  CAK   C  CR16  0  -0.301  -7.4852   2.4140   0.6586
 GW8  CAM   C  CR16  0  -0.268   4.5887   1.4657  -0.1248
 GW8  CAN   C  CR16  0  -0.265   6.3292  -0.0230  -0.7908
 GW8  CAO   C  CR16  0  -0.347   3.6980   0.4111  -0.1048
 GW8  CAP   C  CR16  0  -0.306   5.4489  -1.0936  -0.7742
 GW8  CAQ   C  CR16  0  -0.335  -2.2679  -4.5396   1.2133
 GW8  CAR   C  CR16  0  -0.301  -2.0707  -3.3999  -0.8913
 GW8  CAS   C  CR16  0  -0.274  -1.1027  -5.2395   0.9464
 GW8  CAT   C  CR16  0  -0.254  -0.9076  -4.1050  -1.1504
 GW8  CAU   C  CR16  0  -0.327  -5.5537   1.0858   0.0566
 GW8  CAV   C  CH2   0  -0.279  -3.6551   6.1605  -0.5307
 GW8  CAW   C  CH2   0  -0.268  -3.5097   4.8732   1.4698
 GW8  CAX   C  CH2   0  -0.320  -3.8580   4.8911  -1.3394
 GW8  CAY   C  CH2   0  -0.322  -3.7179   3.5855   0.6881
 GW8  NBD   N  NH1   0  -0.796  -5.4681  -1.2606   0.8221
 GW8  NBE   N  NH1   0  -0.769   3.1380  -1.8752  -0.3774
 GW8  CBF   C  C     0   0.736  -4.2620  -1.6527   0.3064
 GW8  CBG   C  C     0   0.511  -5.7295   3.4389  -0.7737
 GW8  CBH   C  CR6   0   0.095   5.9213   1.2680  -0.4780
 GW8  CBI   C  CR6   0   0.362  -2.7595  -3.6038   0.3054
 GW8  CBJ   C  CR6   0   0.360   4.1104  -0.8897  -0.4260
 GW8  CBK   C  CR6   0   0.393  -6.0818  -0.0127   0.7357
 GW8  CBL   C  CR6   0  -0.053  -6.2536   2.2888   0.0304
 GW8  CBM   C  CR6   0   0.289  -0.4065  -5.0228  -0.2352
 GW8  NBP   N  NT    0  -0.415  -2.8690   5.8847   0.6554
 GW8  NBQ   N  NT    0  -0.582   0.7705  -5.7622  -0.5132
 GW8  NBR   N  NT    0  -0.450  -4.4704   3.8545  -0.5262
 GW8  H5    H  HCR6  0   0.279   3.1393  -6.9120  -1.2349
 GW8  H6    H  HCR6  0   0.267   5.1980  -5.5867  -1.4621
 GW8  HAA   H  HCH3  0   0.194  -3.5135   7.5684   1.7984
 GW8  HAAA  H  HCH3  0   0.235  -1.9634   6.8545   2.2664
 GW8  HAAB  H  HCH3  0   0.235  -2.0780   7.8120   0.7893
 GW8  HAB   H  HCH3  0   0.249   1.3507  -7.7181   0.0418
 GW8  HABA  H  HCH3  0   0.272  -0.3390  -7.5159  -0.4098
 GW8  HABB  H  HCH3  0   0.253   0.8974  -7.5339  -1.6614
 GW8  HAC   H  HCH3  0   0.294   8.2579   4.7829   0.7522
 GW8  HACA  H  HCH3  0   0.311   9.2978   3.9831   1.9589
 GW8  HACB  H  HCH3  0   0.294   9.5281   3.6413   0.2246
 GW8  HAH   H  HCR6  0   0.264  -8.9487   1.4081   1.8608
 GW8  HAJ   H  HCR6  0   0.274  -7.7312  -0.7128   1.9292
 GW8  HAK   H  HCR6  0   0.259  -8.0310   3.3477   0.6262
 GW8  HAM   H  HCR6  0   0.257   4.2344   2.4578   0.1256
 GW8  HAN   H  HCR6  0   0.254   7.3595  -0.2080  -1.0684
 GW8  HAO   H  HCR6  0   0.269   2.6636   0.5938   0.1618
 GW8  HAP   H  HCR6  0   0.286   5.7984  -2.0797  -1.0300
 GW8  HAQ   H  HCR6  0   0.271  -2.7904  -4.7134   2.1465
 GW8  HAR   H  HCR6  0   0.269  -2.4430  -2.7128  -1.6348
 GW8  HAS   H  HCR6  0   0.268  -0.7311  -5.9507   1.6735
 GW8  HAT   H  HCR6  0   0.261  -0.3918  -3.9415  -2.0874
 GW8  HAU   H  HCR6  0   0.292  -4.6075   1.0087  -0.4541
 GW8  HAV   H  HCH2  0   0.244  -3.1262   6.8901  -1.1486
 GW8  HAVA  H  HCH2  0   0.199  -4.6392   6.5959  -0.2828
 GW8  HAW   H  HCH2  0   0.195  -4.4857   5.2147   1.8590
 GW8  HAWA  H  HCH2  0   0.246  -2.8793   4.6559   2.3355
 GW8  HAX   H  HCH2  0   0.266  -4.4754   5.0916  -2.2105
 GW8  HAXA  H  HCH2  0   0.247  -2.8889   4.5230  -1.6889
 GW8  HAY   H  HCH2  0   0.246  -2.7511   3.1492   0.4209
 GW8  HAYA  H  HCH2  0   0.276  -4.2408   2.8707   1.3170
 GW8  HAZ   H  HCH2  0   0.320   7.7059   2.2519  -1.1951
 GW8  HAZA  H  HCH2  0   0.320   6.4216   3.3622  -0.6820
 GW8  HNBC  H  HNH1  0   0.412  -4.5245  -3.4134   1.3127
 GW8  HNBD  H  HNH1  0   0.415  -5.9857  -1.9425   1.3559
 GW8  HNBE  H  HNH1  0   0.405   2.2157  -1.5583  -0.1195
 GW8  CAZ   C  CH2   0  -0.704   6.8944   2.3999  -0.4810
 GW8  NBC   N  NH1   0  -0.787  -3.9554  -2.9501   0.6209
 GW8  SBS   S  S     0   1.200   7.6503   2.5222   1.1534
 GW8  CAA   C  CH3   0  -0.518  -2.6020   7.0860   1.4128
 GW8  OAE   O  O     0  -0.489  -6.4389   3.9300  -1.6426

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
 GW8  C6   N1    aromatic  1.334  0.020  1.334
 GW8  N1   C2    aromatic  1.327  0.020  1.327
 GW8  C2   NBE   single    1.367  0.020  1.367
 GW8  C2   N3    aromatic  1.330  0.020  1.330
 GW8  C4   N3    aromatic  1.328  0.020  1.328
 GW8  C5   C4    aromatic  1.413  0.020  1.413
 GW8  C4   NBQ   single    1.355  0.020  1.355
 GW8  C6   C5    aromatic  1.372  0.020  1.372
 GW8  C5   H5    single    0.930  0.020  1.080
 GW8  C6   H6    single    0.930  0.020  1.080
 GW8  NBP  CAA   single    1.445  0.020  1.445
 GW8  CAA  HAA   single    0.970  0.020  1.090
 GW8  CAA  HAAA  single    0.970  0.020  1.090
 GW8  CAA  HAAB  single    0.970  0.020  1.090
 GW8  NBQ  CAB   single    1.452  0.020  1.452
 GW8  CAB  HAB   single    0.970  0.020  1.090
 GW8  CAB  HABA  single    0.970  0.020  1.090
 GW8  CAB  HABB  single    0.970  0.020  1.090
 GW8  CAC  SBS   single    1.779  0.020  1.779
 GW8  CAC  HAC   single    0.970  0.020  1.090
 GW8  CAC  HACA  single    0.970  0.020  1.090
 GW8  CAC  HACB  single    0.970  0.020  1.090
 GW8  CBF  OAD   double    1.217  0.020  1.217
 GW8  CBG  OAE   double    1.225  0.020  1.225
 GW8  SBS  OAF   double    1.463  0.020  1.463
 GW8  SBS  OAG   double    1.463  0.020  1.463
 GW8  CAJ  CAH   aromatic  1.383  0.020  1.383
 GW8  CAH  CAK   aromatic  1.388  0.020  1.388
 GW8  CAH  HAH   single    0.930  0.020  1.080
 GW8  CAJ  CBK   aromatic  1.399  0.020  1.399
 GW8  CAJ  HAJ   single    0.930  0.020  1.080
 GW8  CAK  CBL   aromatic  1.388  0.020  1.388
 GW8  CAK  HAK   single    0.930  0.020  1.080
 GW8  CAO  CAM   aromatic  1.381  0.020  1.381
 GW8  CAM  CBH   aromatic  1.393  0.020  1.393
 GW8  CAM  HAM   single    0.930  0.020  1.080
 GW8  CAP  CAN   aromatic  1.386  0.020  1.386
 GW8  CBH  CAN   aromatic  1.390  0.020  1.390
 GW8  CAN  HAN   single    0.930  0.020  1.080
 GW8  CAO  CBJ   aromatic  1.402  0.020  1.402
 GW8  CAO  HAO   single    0.930  0.020  1.080
 GW8  CBJ  CAP   aromatic  1.398  0.020  1.398
 GW8  CAP  HAP   single    0.930  0.020  1.080
 GW8  CAS  CAQ   aromatic  1.385  0.020  1.385
 GW8  CAQ  CBI   aromatic  1.393  0.020  1.393
 GW8  CAQ  HAQ   single    0.930  0.020  1.080
 GW8  CAT  CAR   aromatic  1.385  0.020  1.385
 GW8  CBI  CAR   aromatic  1.396  0.020  1.396
 GW8  CAR  HAR   single    0.930  0.020  1.080
 GW8  CAS  CBM   aromatic  1.388  0.020  1.388
 GW8  CAS  HAS   single    0.930  0.020  1.080
 GW8  CBM  CAT   aromatic  1.390  0.020  1.390
 GW8  CAT  HAT   single    0.930  0.020  1.080
 GW8  CBK  CAU   aromatic  1.395  0.020  1.395
 GW8  CAU  CBL   aromatic  1.392  0.020  1.392
 GW8  CAU  HAU   single    0.930  0.020  1.080
 GW8  CAX  CAV   single    1.519  0.020  1.519
 GW8  CAV  NBP   single    1.449  0.020  1.449
 GW8  CAV  HAV   single    0.970  0.020  1.090
 GW8  CAV  HAVA  single    0.970  0.020  1.090
 GW8  CAY  CAW   single    1.521  0.020  1.521
 GW8  CAW  NBP   single    1.448  0.020  1.448
 GW8  CAW  HAW   single    0.970  0.020  1.090
 GW8  CAW  HAWA  single    0.970  0.020  1.090
 GW8  NBR  CAX   single    1.453  0.020  1.453
 GW8  CAX  HAX   single    0.970  0.020  1.090
 GW8  CAX  HAXA  single    0.970  0.020  1.090
 GW8  NBR  CAY   single    1.454  0.020  1.454
 GW8  CAY  HAY   single    0.970  0.020  1.090
 GW8  CAY  HAYA  single    0.970  0.020  1.090
 GW8  CBH  CAZ   single    1.493  0.020  1.493
 GW8  CAZ  SBS   single    1.805  0.020  1.805
 GW8  CAZ  HAZ   single    0.970  0.020  1.090
 GW8  CAZ  HAZA  single    0.970  0.020  1.090
 GW8  CBI  NBC   single    1.399  0.020  1.399
 GW8  NBC  CBF   single    1.370  0.020  1.370
 GW8  NBC  HNBC  single    0.860  0.020  1.020
 GW8  CBF  NBD   single    1.369  0.020  1.369
 GW8  NBD  CBK   single    1.393  0.020  1.393
 GW8  NBD  HNBD  single    0.860  0.020  1.020
 GW8  NBE  CBJ   single    1.385  0.020  1.385
 GW8  NBE  HNBE  single    0.860  0.020  1.020
 GW8  CBL  CBG   single    1.498  0.020  1.498
 GW8  CBG  NBR   single    1.349  0.020  1.349
 GW8  NBQ  CBM   single    1.418  0.020  1.418

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
 GW8  C6    N1   C2    114.90  3.000
 GW8  NBE   C2   N3    113.45  3.000
 GW8  N3    C2   N1    126.60  3.000
 GW8  NBE   C2   N1    119.95  3.000
 GW8  C4    N3   C2    117.96  3.000
 GW8  NBQ   C4   C5    121.72  3.000
 GW8  NBQ   C4   N3    117.96  3.000
 GW8  C5    C4   N3    120.31  3.000
 GW8  H5    C5   C6    120.66  3.000
 GW8  H5    C5   C4    123.38  3.000
 GW8  C6    C5   C4    115.95  3.000
 GW8  H6    C6   C5    119.71  3.000
 GW8  H6    C6   N1    116.03  3.000
 GW8  C5    C6   N1    124.27  3.000
 GW8  HABB  CAB  HABA  107.77  3.000
 GW8  HABB  CAB  HAB   108.55  3.000
 GW8  HABA  CAB  HAB   108.00  3.000
 GW8  HABB  CAB  NBQ   111.65  3.000
 GW8  HABA  CAB  NBQ   109.04  3.000
 GW8  HAB   CAB  NBQ   111.69  3.000
 GW8  HACB  CAC  HACA  109.95  3.000
 GW8  HACB  CAC  HAC   110.55  3.000
 GW8  HACA  CAC  HAC   109.94  3.000
 GW8  HACB  CAC  SBS   109.56  3.000
 GW8  HACA  CAC  SBS   107.22  3.000
 GW8  HAC   CAC  SBS   109.56  3.000
 GW8  HAH   CAH  CAK   120.04  3.000
 GW8  HAH   CAH  CAJ   119.30  3.000
 GW8  CAK   CAH  CAJ   120.66  3.000
 GW8  HAJ   CAJ  CBK   119.77  3.000
 GW8  HAJ   CAJ  CAH   119.54  3.000
 GW8  CBK   CAJ  CAH   120.70  3.000
 GW8  HAK   CAK  CBL   120.79  3.000
 GW8  HAK   CAK  CAH   120.33  3.000
 GW8  CBL   CAK  CAH   118.88  3.000
 GW8  HAM   CAM  CBH   120.12  3.000
 GW8  HAM   CAM  CAO   119.05  3.000
 GW8  CBH   CAM  CAO   120.83  3.000
 GW8  HAN   CAN  CBH   119.71  3.000
 GW8  HAN   CAN  CAP   118.38  3.000
 GW8  CBH   CAN  CAP   121.90  3.000
 GW8  HAO   CAO  CBJ   119.58  3.000
 GW8  HAO   CAO  CAM   119.37  3.000
 GW8  CBJ   CAO  CAM   121.05  3.000
 GW8  HAP   CAP  CBJ   120.22  3.000
 GW8  HAP   CAP  CAN   119.88  3.000
 GW8  CBJ   CAP  CAN   119.89  3.000
 GW8  HAQ   CAQ  CBI   119.92  3.000
 GW8  HAQ   CAQ  CAS   119.38  3.000
 GW8  CBI   CAQ  CAS   120.70  3.000
 GW8  HAR   CAR  CBI   120.91  3.000
 GW8  HAR   CAR  CAT   119.04  3.000
 GW8  CBI   CAR  CAT   120.04  3.000
 GW8  HAS   CAS  CBM   120.12  3.000
 GW8  HAS   CAS  CAQ   119.41  3.000
 GW8  CBM   CAS  CAQ   120.46  3.000
 GW8  HAT   CAT  CBM   119.88  3.000
 GW8  HAT   CAT  CAR   119.05  3.000
 GW8  CBM   CAT  CAR   121.07  3.000
 GW8  HAU   CAU  CBL   119.62  3.000
 GW8  HAU   CAU  CBK   120.43  3.000
 GW8  CBL   CAU  CBK   119.95  3.000
 GW8  HAVA  CAV  HAV   107.16  3.000
 GW8  HAVA  CAV  NBP   112.00  3.000
 GW8  HAV   CAV  NBP   109.11  3.000
 GW8  HAVA  CAV  CAX   109.27  3.000
 GW8  HAV   CAV  CAX   108.77  3.000
 GW8  NBP   CAV  CAX   110.44  3.000
 GW8  HAWA  CAW  HAW   106.98  3.000
 GW8  HAWA  CAW  NBP   109.22  3.000
 GW8  HAW   CAW  NBP   111.90  3.000
 GW8  HAWA  CAW  CAY   108.53  3.000
 GW8  HAW   CAW  CAY   108.78  3.000
 GW8  NBP   CAW  CAY   111.28  3.000
 GW8  HAXA  CAX  HAX   108.02  3.000
 GW8  HAXA  CAX  NBR   108.19  3.000
 GW8  HAX   CAX  NBR   109.94  3.000
 GW8  HAXA  CAX  CAV   109.45  3.000
 GW8  HAX   CAX  CAV   110.40  3.000
 GW8  NBR   CAX  CAV   110.77  3.000
 GW8  HAYA  CAY  HAY   107.73  3.000
 GW8  HAYA  CAY  NBR   110.86  3.000
 GW8  HAY   CAY  NBR   109.11  3.000
 GW8  HAYA  CAY  CAW   108.99  3.000
 GW8  HAY   CAY  CAW   110.02  3.000
 GW8  NBR   CAY  CAW   110.10  3.000
 GW8  HNBD  NBD  CBK   114.34  3.000
 GW8  HNBD  NBD  CBF   117.24  3.000
 GW8  CBK   NBD  CBF   128.39  3.000
 GW8  HNBE  NBE  CBJ   115.30  3.000
 GW8  HNBE  NBE  C2    112.81  3.000
 GW8  CBJ   NBE  C2    131.89  3.000
 GW8  NBD   CBF  NBC   112.45  3.000
 GW8  NBD   CBF  OAD   124.07  3.000
 GW8  NBC   CBF  OAD   123.47  3.000
 GW8  NBR   CBG  CBL   117.69  3.000
 GW8  NBR   CBG  OAE   123.19  3.000
 GW8  CBL   CBG  OAE   119.09  3.000
 GW8  CAZ   CBH  CAN   120.85  3.000
 GW8  CAZ   CBH  CAM   121.10  3.000
 GW8  CAN   CBH  CAM   118.02  3.000
 GW8  NBC   CBI  CAR   123.16  3.000
 GW8  NBC   CBI  CAQ   117.93  3.000
 GW8  CAR   CBI  CAQ   118.86  3.000
 GW8  NBE   CBJ  CAP   125.24  3.000
 GW8  NBE   CBJ  CAO   116.46  3.000
 GW8  CAP   CBJ  CAO   118.30  3.000
 GW8  NBD   CBK  CAU   124.66  3.000
 GW8  NBD   CBK  CAJ   116.58  3.000
 GW8  CAU   CBK  CAJ   118.76  3.000
 GW8  CBG   CBL  CAU   119.85  3.000
 GW8  CBG   CBL  CAK   118.95  3.000
 GW8  CAU   CBL  CAK   121.03  3.000
 GW8  NBQ   CBM  CAT   120.98  3.000
 GW8  NBQ   CBM  CAS   120.12  3.000
 GW8  CAT   CBM  CAS   118.86  3.000
 GW8  CAW   NBP  CAV   110.68  3.000
 GW8  CAW   NBP  CAA   111.58  3.000
 GW8  CAV   NBP  CAA   111.77  3.000
 GW8  CBM   NBQ  CAB   118.76  3.000
 GW8  CBM   NBQ  C4    121.00  3.000
 GW8  CAB   NBQ  C4    120.23  3.000
 GW8  CBG   NBR  CAY   125.42  3.000
 GW8  CBG   NBR  CAX   120.70  3.000
 GW8  CAY   NBR  CAX   112.42  3.000
 GW8  HAZA  CAZ  HAZ   108.75  3.000
 GW8  HAZA  CAZ  SBS   106.78  3.000
 GW8  HAZ   CAZ  SBS   106.88  3.000
 GW8  HAZA  CAZ  CBH   112.75  3.000
 GW8  HAZ   CAZ  CBH   112.54  3.000
 GW8  SBS   CAZ  CBH   108.82  3.000
 GW8  HNBC  NBC  CBI   114.99  3.000
 GW8  HNBC  NBC  CBF   117.80  3.000
 GW8  CBI   NBC  CBF   125.60  3.000
 GW8  CAZ   SBS  OAG   108.44  3.000
 GW8  CAZ   SBS  OAF   108.37  3.000
 GW8  OAG   SBS  OAF   117.86  3.000
 GW8  CAZ   SBS  CAC   104.02  3.000
 GW8  OAG   SBS  CAC   108.64  3.000
 GW8  OAF   SBS  CAC   108.63  3.000
 GW8  HAAB  CAA  HAAA  107.89  3.000
 GW8  HAAB  CAA  HAA   107.83  3.000
 GW8  HAAA  CAA  HAA   107.67  3.000
 GW8  HAAB  CAA  NBP   110.03  3.000
 GW8  HAAA  CAA  NBP   109.99  3.000
 GW8  HAA   CAA  NBP   113.26  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
 GW8  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 GW8  CONST_02  C4    N3   C2   N1      0.00   0.0  0
 GW8  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 GW8  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 GW8  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 GW8  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 GW8  CONST_07  CAU   CBK  CAJ  CAH     0.00   0.0  0
 GW8  CONST_08  CAU   CBL  CAK  CAH     0.00   0.0  0
 GW8  CONST_09  CBL   CAK  CAH  CAJ     0.00   0.0  0
 GW8  CONST_10  CBL   CAU  CBK  CAJ     0.00   0.0  0
 GW8  CONST_11  CBK   CAJ  CAH  CAK     0.00   0.0  0
 GW8  CONST_12  CBK   CAU  CBL  CAK     0.00   0.0  0
 GW8  CONST_13  CAP   CBJ  CAO  CAM     0.00   0.0  0
 GW8  CONST_14  CAP   CAN  CBH  CAM     0.00   0.0  0
 GW8  CONST_15  CAO   CBJ  CAP  CAN     0.00   0.0  0
 GW8  CONST_16  CAO   CAM  CBH  CAN     0.00   0.0  0
 GW8  CONST_17  CAT   CBM  CAS  CAQ     0.00   0.0  0
 GW8  CONST_18  CAT   CAR  CBI  CAQ     0.00   0.0  0
 GW8  CONST_19  CAS   CBM  CAT  CAR     0.00   0.0  0
 GW8  CONST_20  CAS   CAQ  CBI  CAR     0.00   0.0  0
 GW8  CONST_21  CBJ   CAO  CAM  CBH     0.00   0.0  0
 GW8  CONST_22  CBJ   CAP  CAN  CBH     0.00   0.0  0
 GW8  CONST_23  CBM   CAS  CAQ  CBI     0.00   0.0  0
 GW8  CONST_24  CBM   CAT  CAR  CBI     0.00   0.0  0
 GW8  CONST_25  NBQ   C4   N3   C2    180.00   0.0  0
 GW8  CONST_26  NBE   C2   N3   C4    180.00   0.0  0
 GW8  CONST_27  NBE   C2   N1   C6    180.00   0.0  0
 GW8  CONST_28  NBQ   C4   C5   C6    180.00   0.0  0
 GW8  CONST_29  NBD   CBK  CAJ  CAH   180.00   0.0  0
 GW8  CONST_30  CBG   CBL  CAK  CAH   180.00   0.0  0
 GW8  CONST_31  NBE   CBJ  CAO  CAM   180.00   0.0  0
 GW8  CONST_32  NBE   CBJ  CAP  CAN   180.00   0.0  0
 GW8  CONST_33  CAZ   CBH  CAM  CAO   180.00   0.0  0
 GW8  CONST_34  CAZ   CBH  CAN  CAP   180.00   0.0  0
 GW8  CONST_35  NBQ   CBM  CAS  CAQ   180.00   0.0  0
 GW8  CONST_36  NBQ   CBM  CAT  CAR   180.00   0.0  0
 GW8  CONST_37  NBC   CBI  CAQ  CAS   180.00   0.0  0
 GW8  CONST_38  NBC   CBI  CAR  CAT   180.00   0.0  0
 GW8  CONST_39  CBL   CAU  CBK  NBD   180.00   0.0  0
 GW8  CONST_40  CBK   CAU  CBL  CBG   180.00   0.0  0
 GW8  CONST_41  CBL   CBG  NBR  CAX   180.00   0.0  0
 GW8  CONST_43  H5    C5   C6   N1    180.00   0.0  0
 GW8  CONST_44  H6    C6   N1   C2    180.00   0.0  0
 GW8  CONST_45  HAK   CAK  CAH  CAJ   180.00   0.0  0
 GW8  CONST_46  HAU   CAU  CBK  CAJ   180.00   0.0  0
 GW8  CONST_47  HAJ   CAJ  CAH  CAK   180.00   0.0  0
 GW8  CONST_48  HAN   CAN  CBH  CAM   180.00   0.0  0
 GW8  CONST_49  HAM   CAM  CBH  CAN   180.00   0.0  0
 GW8  CONST_50  HAP   CAP  CBJ  CAO   180.00   0.0  0
 GW8  CONST_51  HAO   CAO  CBJ  CAP   180.00   0.0  0
 GW8  CONST_52  HAR   CAR  CBI  CAQ   180.00   0.0  0
 GW8  CONST_53  HAQ   CAQ  CBI  CAR   180.00   0.0  0
 GW8  CONST_54  HAT   CAT  CBM  CAS   180.00   0.0  0
 GW8  CONST_55  HAS   CAS  CBM  CAT   180.00   0.0  0
 GW8  CONST_56  HAH   CAH  CAJ  CBK   180.00   0.0  0
 GW8  CONST_57  CAX   NBR  CBG  OAE     0.00   0.0  0
 GW8  CONST_59  CBF   NBD  CBK  CAJ   180.00   0.0  0
 GW8  CONST_62  CBF   NBD  CBK  CAU     0.00   0.0  0
 GW8  CONST_63  HNBD  NBD  CBK  CAJ     0.00   0.0  0
 GW8  CONST_65  CBI   NBC  CBF  OAD     0.00   0.0  0
 GW8  CONST_66  CBK   NBD  CBF  OAD     0.00   0.0  0
 GW8  CONST_67  CBK   NBD  CBF  NBC   180.00   0.0  0
 GW8  CONST_68  CBI   NBC  CBF  NBD   180.00   0.0  0
 GW8  Var_01    CAY   NBR  CAX  CAV   -55.10  30.0  1
 GW8  Var_02    CAY   CAW  NBP  CAV    57.99  30.0  1
 GW8  Var_03    CAX   NBR  CAY  CAW    54.42  30.0  1
 GW8  Var_04    CAX   CAV  NBP  CAW   -57.82  30.0  1
 GW8  Var_05    NBR   CAX  CAV  NBP    56.07  30.0  1
 GW8  Var_06    NBR   CAY  CAW  NBP   -55.58  30.0  1
 GW8  Var_07    CBJ   NBE  C2   N1      0.18  30.0  2
 GW8  Var_08    CAO   CBJ  NBE  C2   -179.71  30.0  2
 GW8  Var_09    CBM   NBQ  C4   N3      5.36  30.0  2
 GW8  Var_10    CAS   CBM  NBQ  C4   -118.81  30.0  2
 GW8  Var_11    NBR   CBG  CBL  CAK   129.46  30.0  2
 GW8  Var_12    SBS   CAZ  CBH  CAM    89.64  30.0  2
 GW8  Var_13    HAA   CAA  NBP  CAV    62.64  30.0  3
 GW8  Var_14    CBH   CAZ  SBS  CAC   178.83  30.0  2
 GW8  Var_15    HAB   CAB  NBQ  C4     56.78  30.0  3
 GW8  Var_16    HAC   CAC  SBS  OAF   176.76  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
 GW8  plan-1  N1    0.020
 GW8  plan-1  C2    0.020
 GW8  plan-1  N3    0.020
 GW8  plan-1  C4    0.020
 GW8  plan-1  C5    0.020
 GW8  plan-1  C6    0.020
 GW8  plan-1  NBE   0.020
 GW8  plan-1  NBQ   0.020
 GW8  plan-1  H5    0.020
 GW8  plan-1  H6    0.020
 GW8  plan-2  CAH   0.020
 GW8  plan-2  CAJ   0.020
 GW8  plan-2  CAK   0.020
 GW8  plan-2  CAU   0.020
 GW8  plan-2  NBD   0.020
 GW8  plan-2  CBG   0.020
 GW8  plan-2  CBK   0.020
 GW8  plan-2  CBL   0.020
 GW8  plan-2  HAH   0.020
 GW8  plan-2  HAJ   0.020
 GW8  plan-2  HAK   0.020
 GW8  plan-2  HAU   0.020
 GW8  plan-3  CAM   0.020
 GW8  plan-3  CAN   0.020
 GW8  plan-3  CAO   0.020
 GW8  plan-3  CAP   0.020
 GW8  plan-3  NBE   0.020
 GW8  plan-3  CBH   0.020
 GW8  plan-3  CBJ   0.020
 GW8  plan-3  HAM   0.020
 GW8  plan-3  HAN   0.020
 GW8  plan-3  HAO   0.020
 GW8  plan-3  HAP   0.020
 GW8  plan-3  CAZ   0.020
 GW8  plan-4  CAQ   0.020
 GW8  plan-4  CAR   0.020
 GW8  plan-4  CAS   0.020
 GW8  plan-4  CAT   0.020
 GW8  plan-4  CBI   0.020
 GW8  plan-4  CBM   0.020
 GW8  plan-4  NBQ   0.020
 GW8  plan-4  HAQ   0.020
 GW8  plan-4  HAR   0.020
 GW8  plan-4  HAS   0.020
 GW8  plan-4  HAT   0.020
 GW8  plan-4  NBC   0.020
 GW8  plan-5  OAD   0.020
 GW8  plan-5  NBD   0.020
 GW8  plan-5  CBF   0.020
 GW8  plan-5  CBI   0.020
 GW8  plan-5  CBK   0.020
 GW8  plan-5  HNBC  0.020
 GW8  plan-5  HNBD  0.020
 GW8  plan-5  NBC   0.020
 GW8  plan-6  CAX   0.020
 GW8  plan-6  CAY   0.020
 GW8  plan-6  CBG   0.020
 GW8  plan-6  CBL   0.020
 GW8  plan-6  NBR   0.020
 GW8  plan-6  OAE   0.020

