# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:42:39 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-oxidanylidene-1-[[(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(O)=O
#
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
 GWX  GWX  '(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-oxidanylidene-1-[[(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid'  ligand  79  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GWX
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
 GWX  C1    C  CH1    0  -0.236   0.5106  -0.9989   0.2985
 GWX  N2    N  NH1    0  -0.675  -0.6854  -0.2509   0.5689
 GWX  C3    C  C      0   0.571   1.6998  -0.2754   0.9299
 GWX  C4    C  C      0   0.744  -1.5777   0.1336  -0.3833
 GWX  N5    N  NH1    0  -0.672  -2.6052   0.8940   0.0897
 GWX  O6    O  O      0  -0.549  -1.5016  -0.2246  -1.5542
 GWX  O7    O  O      0  -0.498   1.5720   0.3681   1.9624
 GWX  N8    N  NH1    0  -0.646   2.8670  -0.4535   0.2950
 GWX  C9    C  CH2    0  -0.399   0.4419  -2.4255   0.8655
 GWX  C10   C  CH1    0  -0.229  -0.6358  -3.3011   0.2321
 GWX  C11   C  CH2    0  -0.413  -0.8288  -4.5805   1.0473
 GWX  C12   C  CH2    0  -0.431  -1.8951  -5.4879   0.4424
 GWX  C13   C  CH2    0  -0.428  -1.5715  -5.8286  -1.0081
 GWX  C14   C  CH2    0  -0.429  -1.3785  -4.5624  -1.8349
 GWX  C15   C  CH2    0  -0.422  -0.3224  -3.6453  -1.2244
 GWX  C16   C  CH1    0  -0.177  -3.4245   1.6465  -0.8345
 GWX  C17   C  C      0   0.403  -2.6214   2.6757  -1.6681
 GWX  O18   O  O      0  -0.598  -1.4873   2.9862  -1.2640
 GWX  O19   O  OC    -1  -0.622  -3.2166   3.1324  -2.6662
 GWX  C20   C  CH2    0  -0.459  -4.5216   2.3692  -0.0515
 GWX  C21   C  CH2    0  -0.413  -5.4615   1.4494   0.7188
 GWX  C22   C  CH2    0  -0.425  -6.5142   2.2208   1.5051
 GWX  C23   C  CH2    0  -0.272  -7.4600   1.3129   2.2757
 GWX  N24   N  NH2    0  -0.801  -8.4121   2.0903   3.0573
 GWX  C25   C  CH1    0  -0.040   4.1380   0.0596   0.7515
 GWX  C26   C  CH2    0  -0.463   5.3037  -0.9477   0.5791
 GWX  C27   C  CT     0  -0.036   4.6350   1.3210   0.0000
 GWX  C28   C  CH1    0  -0.216   6.3419  -0.1440  -0.2124
 GWX  C29   C  CT     0  -0.037   6.1528   1.2868   0.3409
 GWX  C30   C  CH2    0  -0.447   5.8086  -0.0267  -1.6483
 GWX  C31   C  CH2    0  -0.451   4.6489   0.9891  -1.5018
 GWX  C32   C  CH3    0  -0.663   6.9774   2.3464  -0.3896
 GWX  C33   C  CH3    0  -0.665   6.4817   1.4264   1.8282
 GWX  C34   C  CH3    0  -0.677   3.8656   2.5755   0.3481
 GWX  H1    H  HCH1   0   0.270   0.6441  -1.0407  -0.7834
 GWX  H2    H  HNH1   0   0.381  -0.7830   0.1010   1.5082
 GWX  H91C  H  HCH2   0   0.224   1.4170  -2.9090   0.7442
 GWX  H92C  H  HCH2   0   0.232   0.2653  -2.3516   1.9439
 GWX  H8    H  HNH1   0   0.393   2.8595  -0.9959  -0.5547
 GWX  H5    H  HNH1   0   0.371  -2.4419   1.3510   0.9746
 GWX  H16   H  HCH1   0   0.222  -3.9072   0.9457  -1.5223
 GWX  H25   H  HCH1   0   0.258   4.0019   0.3038   1.8046
 GWX  H10   H  HCH1   0   0.216  -1.5830  -2.7472   0.2540
 GWX  H111  H  HCH2   0   0.203   0.1232  -5.1238   1.0943
 GWX  H112  H  HCH2   0   0.223  -1.0918  -4.3265   2.0784
 GWX  H151  H  HCH2   0   0.233  -0.2493  -2.7340  -1.8216
 GWX  H152  H  HCH2   0   0.200   0.6579  -4.1358  -1.2689
 GWX  H121  H  HCH2   0   0.223  -1.9924  -6.4001   1.0362
 GWX  H122  H  HCH2   0   0.207  -2.8664  -4.9829   0.4856
 GWX  H131  H  HCH2   0   0.206  -0.6557  -6.4291  -1.0430
 GWX  H132  H  HCH2   0   0.223  -2.3629  -6.4467  -1.4399
 GWX  H141  H  HCH2   0   0.223  -1.1036  -4.8167  -2.8617
 GWX  H142  H  HCH2   0   0.207  -2.3301  -4.0223  -1.8938
 GWX  H201  H  HCH2   0   0.215  -4.0539   3.0783   0.6426
 GWX  H202  H  HCH2   0   0.233  -5.0990   2.9690  -0.7579
 GWX  H211  H  HCH2   0   0.210  -5.9527   0.7667   0.0168
 GWX  H212  H  HCH2   0   0.214  -4.8895   0.8202   1.4072
 GWX  H221  H  HCH2   0   0.211  -6.0234   2.9017   2.2081
 GWX  H222  H  HCH2   0   0.210  -7.0947   2.8496   0.8201
 GWX  H231  H  HCH2   0   0.186  -7.9375   0.6171   1.5699
 GWX  H232  H  HCH2   0   0.209  -6.8776   0.6945   2.9648
 GWX  H241  H  HNH2   0   0.336  -9.0236   2.5966   2.4283
 GWX  H242  H  HNH2   0   0.344  -9.0168   1.4640   3.5734
 GWX  H261  H  HCH2   0   0.249   5.6805  -1.2757   1.5485
 GWX  H262  H  HCH2   0   0.239   4.9931  -1.8461   0.0406
 GWX  H28   H  HCH1   0   0.219   7.3569  -0.5405  -0.1429
 GWX  H311  H  HCH2   0   0.228   3.6890   0.6003  -1.8464
 GWX  H312  H  HCH2   0   0.238   4.8293   1.8931  -2.0863
 GWX  H341  H  HCH3   0   0.223   3.8835   2.7736   1.4212
 GWX  H342  H  HCH3   0   0.225   4.2787   3.4480  -0.1619
 GWX  H343  H  HCH3   0   0.229   2.8189   2.4889   0.0510
 GWX  H301  H  HCH2   0   0.235   6.5737   0.3316  -2.3383
 GWX  H302  H  HCH2   0   0.230   5.4733  -0.9939  -2.0294
 GWX  H321  H  HCH3   0   0.227   6.7058   3.3478  -0.0487
 GWX  H322  H  HCH3   0   0.227   8.0390   2.2082  -0.1743
 GWX  H323  H  HCH3   0   0.233   6.8651   2.3339  -1.4726
 GWX  H331  H  HCH3   0   0.234   5.9598   0.7250   2.4777
 GWX  H332  H  HCH3   0   0.228   7.5510   1.2724   1.9872
 GWX  H333  H  HCH3   0   0.227   6.2453   2.4323   2.1832

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
 GWX  C1   N2    single  1.436  0.020  1.436
 GWX  C1   C3    single  1.528  0.020  1.528
 GWX  C1   C9    single  1.537  0.020  1.537
 GWX  N2   C4    single  1.360  0.020  1.360
 GWX  C3   O7    double  1.223  0.020  1.223
 GWX  C3   N8    single  1.341  0.020  1.341
 GWX  C4   N5    single  1.363  0.020  1.363
 GWX  C4   O6    double  1.227  0.020  1.227
 GWX  N5   C16   single  1.446  0.020  1.446
 GWX  N8   C25   single  1.445  0.020  1.445
 GWX  C9   C10   single  1.526  0.020  1.526
 GWX  C10  C11   single  1.529  0.020  1.529
 GWX  C10  C15   single  1.529  0.020  1.529
 GWX  C11  C12   single  1.525  0.020  1.525
 GWX  C12  C13   single  1.525  0.020  1.525
 GWX  C13  C14   single  1.525  0.020  1.525
 GWX  C14  C15   single  1.526  0.020  1.526
 GWX  C16  C17   single  1.549  0.020  1.549
 GWX  C16  C20   single  1.529  0.020  1.529
 GWX  C17  O18   deloc   1.243  0.020  1.243
 GWX  C17  O19   deloc   1.249  0.020  1.249
 GWX  C20  C21   single  1.524  0.020  1.524
 GWX  C21  C22   single  1.524  0.020  1.524
 GWX  C22  C23   single  1.521  0.020  1.521
 GWX  C23  N24   single  1.457  0.020  1.457
 GWX  C25  C26   single  1.550  0.020  1.550
 GWX  C25  C27   single  1.550  0.020  1.550
 GWX  C26  C28   single  1.533  0.020  1.533
 GWX  C27  C29   single  1.556  0.020  1.556
 GWX  C27  C31   single  1.538  0.020  1.538
 GWX  C27  C34   single  1.512  0.020  1.512
 GWX  C28  C29   single  1.546  0.020  1.546
 GWX  C28  C30   single  1.536  0.020  1.536
 GWX  C29  C32   single  1.529  0.020  1.529
 GWX  C29  C33   single  1.530  0.020  1.530
 GWX  C30  C31   single  1.549  0.020  1.549
 GWX  C1   H1    single  0.970  0.020  1.090
 GWX  N2   H2    single  0.860  0.020  1.020
 GWX  C9   H91C  single  0.970  0.020  1.090
 GWX  C9   H92C  single  0.970  0.020  1.090
 GWX  N8   H8    single  0.860  0.020  1.020
 GWX  N5   H5    single  0.890  0.020  1.040
 GWX  C16  H16   single  0.970  0.020  1.090
 GWX  C25  H25   single  0.970  0.020  1.090
 GWX  C10  H10   single  0.970  0.020  1.090
 GWX  C11  H111  single  0.970  0.020  1.090
 GWX  C11  H112  single  0.970  0.020  1.090
 GWX  C15  H151  single  0.970  0.020  1.090
 GWX  C15  H152  single  0.970  0.020  1.090
 GWX  C12  H121  single  0.970  0.020  1.090
 GWX  C12  H122  single  0.970  0.020  1.090
 GWX  C13  H131  single  0.970  0.020  1.090
 GWX  C13  H132  single  0.970  0.020  1.090
 GWX  C14  H141  single  0.970  0.020  1.090
 GWX  C14  H142  single  0.970  0.020  1.090
 GWX  C20  H201  single  0.970  0.020  1.090
 GWX  C20  H202  single  0.970  0.020  1.090
 GWX  C21  H211  single  0.970  0.020  1.090
 GWX  C21  H212  single  0.970  0.020  1.090
 GWX  C22  H221  single  0.970  0.020  1.090
 GWX  C22  H222  single  0.970  0.020  1.090
 GWX  C23  H231  single  0.970  0.020  1.090
 GWX  C23  H232  single  0.970  0.020  1.090
 GWX  N24  H241  single  0.890  0.020  1.040
 GWX  N24  H242  single  0.890  0.020  1.040
 GWX  C26  H261  single  0.970  0.020  1.090
 GWX  C26  H262  single  0.970  0.020  1.090
 GWX  C28  H28   single  0.970  0.020  1.090
 GWX  C31  H311  single  0.970  0.020  1.090
 GWX  C31  H312  single  0.970  0.020  1.090
 GWX  C34  H341  single  0.970  0.020  1.090
 GWX  C34  H342  single  0.970  0.020  1.090
 GWX  C34  H343  single  0.970  0.020  1.090
 GWX  C30  H301  single  0.970  0.020  1.090
 GWX  C30  H302  single  0.970  0.020  1.090
 GWX  C32  H321  single  0.970  0.020  1.090
 GWX  C32  H322  single  0.970  0.020  1.090
 GWX  C32  H323  single  0.970  0.020  1.090
 GWX  C33  H331  single  0.970  0.020  1.090
 GWX  C33  H332  single  0.970  0.020  1.090
 GWX  C33  H333  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
 GWX  H1    C1   C9    109.62  3.000
 GWX  H1    C1   C3    109.42  3.000
 GWX  C9    C1   C3    108.77  3.000
 GWX  H1    C1   N2    107.97  3.000
 GWX  C9    C1   N2    112.14  3.000
 GWX  C3    C1   N2    108.88  3.000
 GWX  H2    N2   C4    119.35  3.000
 GWX  H2    N2   C1    115.97  3.000
 GWX  C4    N2   C1    124.17  3.000
 GWX  N8    C3   O7    124.09  3.000
 GWX  N8    C3   C1    114.77  3.000
 GWX  O7    C3   C1    121.09  3.000
 GWX  O6    C4   N5    122.74  3.000
 GWX  O6    C4   N2    123.01  3.000
 GWX  N5    C4   N2    114.16  3.000
 GWX  H5    N5   C16   114.60  3.000
 GWX  H5    N5   C4    115.78  3.000
 GWX  C16   N5   C4    119.71  3.000
 GWX  H8    N8   C25   117.65  3.000
 GWX  H8    N8   C3    117.66  3.000
 GWX  C25   N8   C3    124.69  3.000
 GWX  H92C  C9   H91C  106.41  3.000
 GWX  H92C  C9   C10   109.48  3.000
 GWX  H91C  C9   C10   109.24  3.000
 GWX  H92C  C9   C1    107.93  3.000
 GWX  H91C  C9   C1    109.22  3.000
 GWX  C10   C9   C1    114.27  3.000
 GWX  H10   C10  C15   108.03  3.000
 GWX  H10   C10  C11   107.62  3.000
 GWX  C15   C10  C11   110.20  3.000
 GWX  H10   C10  C9    108.15  3.000
 GWX  C15   C10  C9    112.31  3.000
 GWX  C11   C10  C9    110.35  3.000
 GWX  H112  C11  H111  106.46  3.000
 GWX  H112  C11  C12   110.12  3.000
 GWX  H111  C11  C12   109.21  3.000
 GWX  H112  C11  C10   109.79  3.000
 GWX  H111  C11  C10   109.12  3.000
 GWX  C12   C11  C10   111.99  3.000
 GWX  H122  C12  H121  106.52  3.000
 GWX  H122  C12  C13   109.19  3.000
 GWX  H121  C12  C13   110.44  3.000
 GWX  H122  C12  C11   109.27  3.000
 GWX  H121  C12  C11   110.08  3.000
 GWX  C13   C12  C11   111.22  3.000
 GWX  H132  C13  H131  106.42  3.000
 GWX  H132  C13  C14   110.30  3.000
 GWX  H131  C13  C14   109.40  3.000
 GWX  H132  C13  C12   110.40  3.000
 GWX  H131  C13  C12   109.28  3.000
 GWX  C14   C13  C12   110.93  3.000
 GWX  H142  C14  H141  106.42  3.000
 GWX  H142  C14  C15   109.05  3.000
 GWX  H141  C14  C15   109.97  3.000
 GWX  H142  C14  C13   109.19  3.000
 GWX  H141  C14  C13   110.37  3.000
 GWX  C15   C14  C13   111.70  3.000
 GWX  H152  C15  H151  106.92  3.000
 GWX  H152  C15  C14   109.48  3.000
 GWX  H151  C15  C14   109.21  3.000
 GWX  H152  C15  C10   108.81  3.000
 GWX  H151  C15  C10   110.29  3.000
 GWX  C14   C15  C10   111.99  3.000
 GWX  H16   C16  C20   107.94  3.000
 GWX  H16   C16  C17   108.42  3.000
 GWX  C20   C16  C17   109.48  3.000
 GWX  H16   C16  N5    108.56  3.000
 GWX  C20   C16  N5    108.97  3.000
 GWX  C17   C16  N5    113.32  3.000
 GWX  O19   C17  O18   127.11  3.000
 GWX  O19   C17  C16   115.22  3.000
 GWX  O18   C17  C16   117.64  3.000
 GWX  H202  C20  H201  106.24  3.000
 GWX  H202  C20  C21   109.41  3.000
 GWX  H201  C20  C21   109.46  3.000
 GWX  H202  C20  C16   107.92  3.000
 GWX  H201  C20  C16   108.88  3.000
 GWX  C21   C20  C16   114.58  3.000
 GWX  H212  C21  H211  106.21  3.000
 GWX  H212  C21  C22   109.13  3.000
 GWX  H211  C21  C22   109.65  3.000
 GWX  H212  C21  C20   110.04  3.000
 GWX  H211  C21  C20   109.20  3.000
 GWX  C22   C21  C20   112.42  3.000
 GWX  H222  C22  H221  106.37  3.000
 GWX  H222  C22  C23   109.26  3.000
 GWX  H221  C22  C23   108.95  3.000
 GWX  H222  C22  C21   109.50  3.000
 GWX  H221  C22  C21   109.66  3.000
 GWX  C23   C22  C21   112.89  3.000
 GWX  H232  C23  H231  106.12  3.000
 GWX  H232  C23  N24   108.16  3.000
 GWX  H231  C23  N24   113.46  3.000
 GWX  H232  C23  C22   109.00  3.000
 GWX  H231  C23  C22   108.81  3.000
 GWX  N24   C23  C22   111.09  3.000
 GWX  H242  N24  H241  105.39  3.000
 GWX  H242  N24  C23   109.51  3.000
 GWX  H241  N24  C23   109.16  3.000
 GWX  H25   C25  C27   109.04  3.000
 GWX  H25   C25  C26   110.31  3.000
 GWX  C27   C25  C26   103.52  3.000
 GWX  H25   C25  N8    105.97  3.000
 GWX  C27   C25  N8    114.70  3.000
 GWX  C26   C25  N8    113.30  3.000
 GWX  H262  C26  H261  106.80  3.000
 GWX  H262  C26  C28   111.66  3.000
 GWX  H261  C26  C28   112.49  3.000
 GWX  H262  C26  C25   112.05  3.000
 GWX  H261  C26  C25   110.88  3.000
 GWX  C28   C26  C25   103.06  3.000
 GWX  C34   C27  C31   114.10  3.000
 GWX  C34   C27  C29   117.65  3.000
 GWX  C31   C27  C29   101.56  3.000
 GWX  C34   C27  C25   113.60  3.000
 GWX  C31   C27  C25   107.50  3.000
 GWX  C29   C27  C25   100.87  3.000
 GWX  H28   C28  C30   114.20  3.000
 GWX  H28   C28  C29   115.28  3.000
 GWX  C30   C28  C29   102.80  3.000
 GWX  H28   C28  C26   113.97  3.000
 GWX  C30   C28  C26   106.71  3.000
 GWX  C29   C28  C26   102.57  3.000
 GWX  C33   C29  C32   106.59  3.000
 GWX  C33   C29  C28   113.97  3.000
 GWX  C32   C29  C28   113.86  3.000
 GWX  C33   C29  C27   114.88  3.000
 GWX  C32   C29  C27   113.97  3.000
 GWX  C28   C29  C27    93.51  3.000
 GWX  H302  C30  H301  106.59  3.000
 GWX  H302  C30  C31   112.58  3.000
 GWX  H301  C30  C31   111.69  3.000
 GWX  H302  C30  C28   111.41  3.000
 GWX  H301  C30  C28   111.89  3.000
 GWX  C31   C30  C28   102.80  3.000
 GWX  H312  C31  H311  105.74  3.000
 GWX  H312  C31  C30   111.64  3.000
 GWX  H311  C31  C30   113.27  3.000
 GWX  H312  C31  C27   110.22  3.000
 GWX  H311  C31  C27   112.16  3.000
 GWX  C30   C31  C27   103.93  3.000
 GWX  H323  C32  H322  107.16  3.000
 GWX  H323  C32  H321  107.17  3.000
 GWX  H322  C32  H321  107.23  3.000
 GWX  H323  C32  C29   114.32  3.000
 GWX  H322  C32  C29   110.03  3.000
 GWX  H321  C32  C29   110.62  3.000
 GWX  H333  C33  H332  107.12  3.000
 GWX  H333  C33  H331  107.19  3.000
 GWX  H332  C33  H331  106.96  3.000
 GWX  H333  C33  C29   110.70  3.000
 GWX  H332  C33  C29   109.83  3.000
 GWX  H331  C33  C29   114.71  3.000
 GWX  H343  C34  H342  107.40  3.000
 GWX  H343  C34  H341  107.32  3.000
 GWX  H342  C34  H341  107.94  3.000
 GWX  H343  C34  C27   111.06  3.000
 GWX  H342  C34  C27   111.28  3.000
 GWX  H341  C34  C27   111.63  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
 GWX  CONST_01  C25   N8   C3   C1   180.00   0.0  0
 GWX  CONST_02  C25   N8   C3   O7     0.00   0.0  0
 GWX  CONST_03  O6    C4   N2   C1     0.00   0.0  0
 GWX  CONST_05  N5    C4   N2   C1   180.00   0.0  0
 GWX  CONST_07  H8    N8   C3   C1     0.00   0.0  0
 GWX  CONST_08  H2    N2   C4   O6   180.00   0.0  0
 GWX  Var_01    C13   C12  C11  C10   56.07  30.0  1
 GWX  Var_02    C13   C14  C15  C10  -55.01  30.0  1
 GWX  Var_03    C14   C13  C12  C11  -55.22  30.0  1
 GWX  Var_04    C15   C14  C13  C12   54.82  30.0  1
 GWX  Var_05    C28   C30  C31  C27   -0.85  30.0  1
 GWX  Var_06    H321  C32  C29  C27   66.75  30.0  3
 GWX  Var_07    H331  C33  C29  C27   52.78  30.0  3
 GWX  Var_08    C22   C21  C20  C16  178.70  30.0  3
 GWX  Var_09    C23   C22  C21  C20  179.88  30.0  3
 GWX  Var_10    N24   C23  C22  C21  177.55  30.0  3
 GWX  Var_11    H241  N24  C23  C22   66.19  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GWX  chir_01  C1   N2   C3   C9   negativ
 GWX  chir_02  C10  C9   C11  C15  positiv
 GWX  chir_03  C16  N5   C17  C20  positiv
 GWX  chir_04  C25  N8   C27  C26  positiv
 GWX  chir_05  C27  C31  C29  C25  positiv
 GWX  chir_06  C28  C26  C29  C30  positiv

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
 GWX  plan-1  C1   0.020
 GWX  plan-1  C3   0.020
 GWX  plan-1  O7   0.020
 GWX  plan-1  N8   0.020
 GWX  plan-1  C25  0.020
 GWX  plan-1  H8   0.020
 GWX  plan-2  C1   0.020
 GWX  plan-2  N2   0.020
 GWX  plan-2  C4   0.020
 GWX  plan-2  N5   0.020
 GWX  plan-2  O6   0.020
 GWX  plan-2  C16  0.020
 GWX  plan-2  H2   0.020
 GWX  plan-2  H5   0.020
 GWX  plan-3  C16  0.020
 GWX  plan-3  C17  0.020
 GWX  plan-3  O18  0.020
 GWX  plan-3  O19  0.020

