# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 04:15:16 2021
#   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  80  34  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.165  65.9263  38.4900  43.6653
 GWX  N2    N  NH1   0  -0.715  64.9922  38.5944  44.7645
 GWX  C3    C  C     0   0.532  65.4651  39.2439  42.4176
 GWX  C4    C  C     0   0.763  63.7872  37.9601  44.6808
 GWX  N5    N  NH1   0  -0.689  63.0485  37.9452  45.8224
 GWX  O6    O  O     0  -0.525  63.3866  37.4507  43.6418
 GWX  O7    O  O     0  -0.503  65.8934  38.9112  41.3203
 GWX  N8    N  NH1   0  -0.634  64.6364  40.2751  42.6187
 GWX  C9    C  CH2   0  -0.469  67.3374  38.9449  44.0619
 GWX  C10   C  CH1   0  -0.246  67.6027  40.4346  44.2964
 GWX  C11   C  CH2   0  -0.414  69.1163  40.6543  44.3826
 GWX  C12   C  CH2   0  -0.432  69.4818  42.1125  44.6352
 GWX  C13   C  CH2   0  -0.428  68.8091  42.6377  45.8975
 GWX  C14   C  CH2   0  -0.432  67.2999  42.4536  45.8116
 GWX  C15   C  CH2   0  -0.441  66.9216  40.9988  45.5458
 GWX  C16   C  CH1   0  -0.142  61.6698  37.5298  45.7588
 GWX  C17   C  C     0   0.533  60.9124  38.3794  44.7470
 GWX  O18   O  O     0  -0.436  61.0564  39.5707  44.6419
 GWX  O19   O  OH1   0  -0.587  60.0468  37.6731  44.0351
 GWX  C20   C  CH2   0  -0.467  61.0354  37.6856  47.1444
 GWX  C21   C  CH2   0  -0.443  59.5684  37.2831  47.2157
 GWX  C22   C  CH2   0  -0.417  59.0372  37.3434  48.6446
 GWX  C23   C  CH2   0  -0.292  57.5425  37.0792  48.7495
 GWX  N24   N  NH2   0  -0.804  57.2004  35.7263  48.3302
 GWX  C25   C  CH1   0  -0.032  64.0672  41.0860  41.5673
 GWX  C26   C  CH2   0  -0.478  62.6013  41.4989  41.8534
 GWX  C27   C  CT    0  -0.035  64.7816  42.4388  41.3189
 GWX  C28   C  CH1   0  -0.214  62.6306  43.0225  41.6928
 GWX  C29   C  CT    0  -0.038  63.6688  43.2239  40.5663
 GWX  C30   C  CH2   0  -0.442  63.3554  43.5846  42.9236
 GWX  C31   C  CH2   0  -0.462  64.8289  43.1870  42.6625
 GWX  C32   C  CH3   0  -0.663  64.0126  44.6893  40.3006
 GWX  C33   C  CH3   0  -0.666  63.2448  42.6247  39.2235
 GWX  C34   C  CH3   0  -0.679  66.1246  42.3067  40.6358
 GWX  H1    H  HCH1  0   0.273  66.0144  37.4437  43.3552
 GWX  H2    H  HNH1  0   0.402  65.3743  38.7733  45.6800
 GWX  H91C  H  HCH2  0   0.246  67.6363  38.3791  44.9512
 GWX  H92C  H  HCH2  0   0.253  67.9982  38.6030  43.2616
 GWX  H8    H  HNH1  0   0.389  64.3259  40.4377  43.5636
 GWX  H5    H  HNH1  0   0.398  63.3074  38.5639  46.5759
 GWX  H16   H  HCH1  0   0.275  61.6115  36.4800  45.4620
 GWX  H25   H  HCH1  0   0.255  64.1193  40.4872  40.6578
 GWX  H10   H  HCH1  0   0.228  67.2407  41.0014  43.4284
 GWX  H111  H  HCH2  0   0.208  69.5194  40.0354  45.1938
 GWX  H112  H  HCH2  0   0.227  69.5902  40.3037  43.4612
 GWX  H151  H  HCH2  0   0.218  65.8353  40.9273  45.4600
 GWX  H152  H  HCH2  0   0.216  67.2071  40.3884  46.4123
 GWX  H121  H  HCH2  0   0.227  70.5670  42.2185  44.7071
 GWX  H122  H  HCH2  0   0.207  69.1659  42.7189  43.7788
 GWX  H131  H  HCH2  0   0.208  69.1933  42.0939  46.7675
 GWX  H132  H  HCH2  0   0.227  69.0548  43.6909  46.0538
 GWX  H141  H  HCH2  0   0.229  66.8161  42.7971  46.7291
 GWX  H142  H  HCH2  0   0.213  66.9088  43.0795  45.0019
 GWX  H201  H  HCH2  0   0.257  61.6153  37.0734  47.8400
 GWX  H202  H  HCH2  0   0.239  61.1463  38.7248  47.4706
 GWX  H19   H  HOH1  0   0.480  59.5414  38.2575  43.4495
 GWX  H211  H  HCH2  0   0.225  58.9619  37.9433  46.5880
 GWX  H212  H  HCH2  0   0.227  59.4486  36.2724  46.8143
 GWX  H221  H  HCH2  0   0.216  59.5766  36.6245  49.2691
 GWX  H222  H  HCH2  0   0.218  59.2422  38.3345  49.0606
 GWX  H231  H  HCH2  0   0.224  57.2407  37.1941  49.7933
 GWX  H232  H  HCH2  0   0.189  57.0068  37.8596  48.1887
 GWX  H241  H  HNH2  0   0.347  56.2122  35.5716  48.4833
 GWX  H242  H  HNH2  0   0.342  57.3295  35.6371  47.3301
 GWX  H261  H  HCH2  0   0.246  61.9173  41.0178  41.1531
 GWX  H262  H  HCH2  0   0.247  62.2755  41.2006  42.8524
 GWX  H28   H  HCH1  0   0.219  61.6501  43.4662  41.5068
 GWX  H311  H  HCH2  0   0.235  65.2564  42.5748  43.4589
 GWX  H312  H  HCH2  0   0.235  65.4740  44.0653  42.5890
 GWX  H341  H  HCH3  0   0.224  66.5683  43.2856  40.4425
 GWX  H342  H  HCH3  0   0.232  66.8285  41.7466  41.2544
 GWX  H343  H  HCH3  0   0.223  66.0452  41.7827  39.6814
 GWX  H301  H  HCH2  0   0.235  63.2409  44.6666  43.0041
 GWX  H302  H  HCH2  0   0.228  62.9637  43.1593  43.8500
 GWX  H321  H  HCH3  0   0.227  63.1341  45.2175  39.9232
 GWX  H322  H  HCH3  0   0.233  64.3623  45.2330  41.1770
 GWX  H323  H  HCH3  0   0.226  64.7898  44.7742  39.5379
 GWX  H331  H  HCH3  0   0.228  62.4033  43.1903  38.8177
 GWX  H332  H  HCH3  0   0.227  64.0564  42.6896  38.4961
 GWX  H333  H  HCH3  0   0.234  62.9339  41.5824  39.2692

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  1.446  0.020  1.446
 GWX  C1   C3    single  1.529  0.020  1.529
 GWX  C1   C9    single  1.535  0.020  1.535
 GWX  N2   C4    single  1.364  0.020  1.364
 GWX  C3   O7    double  1.224  0.020  1.224
 GWX  C3   N8    single  1.338  0.020  1.338
 GWX  C4   N5    single  1.360  0.020  1.360
 GWX  C4   O6    double  1.225  0.020  1.225
 GWX  N5   C16   single  1.441  0.020  1.441
 GWX  N8   C25   single  1.445  0.020  1.445
 GWX  C9   C10   single  1.531  0.020  1.531
 GWX  C10  C11   single  1.532  0.020  1.532
 GWX  C10  C15   single  1.531  0.020  1.531
 GWX  C11  C12   single  1.524  0.020  1.524
 GWX  C12  C13   single  1.524  0.020  1.524
 GWX  C13  C14   single  1.523  0.020  1.523
 GWX  C14  C15   single  1.526  0.020  1.526
 GWX  C16  C17   single  1.523  0.020  1.523
 GWX  C16  C20   single  1.532  0.020  1.532
 GWX  C17  O18   double  1.205  0.020  1.205
 GWX  C17  O19   single  1.325  0.020  1.325
 GWX  C20  C21   single  1.523  0.020  1.523
 GWX  C21  C22   single  1.526  0.020  1.526
 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  1.532  0.020  1.532
 GWX  C27  C29   single  1.556  0.020  1.556
 GWX  C27  C31   single  1.539  0.020  1.539
 GWX  C27  C34   single  1.513  0.020  1.513
 GWX  C28  C29   single  1.545  0.020  1.545
 GWX  C28  C30   single  1.535  0.020  1.535
 GWX  C29  C32   single  1.528  0.020  1.528
 GWX  C29  C33   single  1.530  0.020  1.530
 GWX  C30  C31   single  1.548  0.020  1.548
 GWX  C1   H1    single  0.970  0.020  1.090
 GWX  N2   H2    single  0.890  0.020  1.040
 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  O19  H19   single  0.850  0.020  0.980
 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    106.41  3.000
 GWX  H1    C1   C3    105.33  3.000
 GWX  C9    C1   C3    110.00  3.000
 GWX  H1    C1   N2    109.65  3.000
 GWX  C9    C1   N2    112.09  3.000
 GWX  C3    C1   N2    112.94  3.000
 GWX  H2    N2   C4    118.22  3.000
 GWX  H2    N2   C1    117.28  3.000
 GWX  C4    N2   C1    119.36  3.000
 GWX  N8    C3   O7    124.12  3.000
 GWX  N8    C3   C1    116.37  3.000
 GWX  O7    C3   C1    119.47  3.000
 GWX  O6    C4   N5    122.01  3.000
 GWX  O6    C4   N2    122.30  3.000
 GWX  N5    C4   N2    115.68  3.000
 GWX  H5    N5   C16   117.07  3.000
 GWX  H5    N5   C4    118.75  3.000
 GWX  C16   N5   C4    119.06  3.000
 GWX  H8    N8   C25   118.06  3.000
 GWX  H8    N8   C3    117.14  3.000
 GWX  C25   N8   C3    124.55  3.000
 GWX  H92C  C9   H91C  105.54  3.000
 GWX  H92C  C9   C10   108.17  3.000
 GWX  H91C  C9   C10   109.32  3.000
 GWX  H92C  C9   C1    105.90  3.000
 GWX  H91C  C9   C1    107.91  3.000
 GWX  C10   C9   C1    119.16  3.000
 GWX  H10   C10  C15   107.95  3.000
 GWX  H10   C10  C11   107.23  3.000
 GWX  C15   C10  C11   109.93  3.000
 GWX  H10   C10  C9    108.90  3.000
 GWX  C15   C10  C9    113.99  3.000
 GWX  C11   C10  C9    108.62  3.000
 GWX  H112  C11  H111  106.43  3.000
 GWX  H112  C11  C12   110.02  3.000
 GWX  H111  C11  C12   109.21  3.000
 GWX  H112  C11  C10   109.56  3.000
 GWX  H111  C11  C10   108.89  3.000
 GWX  C12   C11  C10   112.54  3.000
 GWX  H122  C12  H121  106.50  3.000
 GWX  H122  C12  C13   109.23  3.000
 GWX  H121  C12  C13   110.52  3.000
 GWX  H122  C12  C11   109.31  3.000
 GWX  H121  C12  C11   109.98  3.000
 GWX  C13   C12  C11   111.17  3.000
 GWX  H132  C13  H131  106.61  3.000
 GWX  H132  C13  C14   110.33  3.000
 GWX  H131  C13  C14   109.41  3.000
 GWX  H132  C13  C12   110.57  3.000
 GWX  H131  C13  C12   109.39  3.000
 GWX  C14   C13  C12   110.44  3.000
 GWX  H142  C14  H141  106.44  3.000
 GWX  H142  C14  C15   109.11  3.000
 GWX  H141  C14  C15   109.64  3.000
 GWX  H142  C14  C13   109.05  3.000
 GWX  H141  C14  C13   110.70  3.000
 GWX  C15   C14  C13   111.76  3.000
 GWX  H152  C15  H151  106.52  3.000
 GWX  H152  C15  C14   109.15  3.000
 GWX  H151  C15  C14   108.82  3.000
 GWX  H152  C15  C10   108.88  3.000
 GWX  H151  C15  C10   110.76  3.000
 GWX  C14   C15  C10   112.53  3.000
 GWX  H16   C16  C20   108.75  3.000
 GWX  H16   C16  C17   109.21  3.000
 GWX  C20   C16  C17   109.77  3.000
 GWX  H16   C16  N5    109.87  3.000
 GWX  C20   C16  N5    109.08  3.000
 GWX  C17   C16  N5    110.14  3.000
 GWX  O19   C17  O18   123.95  3.000
 GWX  O19   C17  C16   112.61  3.000
 GWX  O18   C17  C16   123.39  3.000
 GWX  H19   O19  C17   110.11  3.000
 GWX  H202  C20  H201  106.75  3.000
 GWX  H202  C20  C21   109.54  3.000
 GWX  H201  C20  C21   109.46  3.000
 GWX  H202  C20  C16   108.91  3.000
 GWX  H201  C20  C16   107.39  3.000
 GWX  C21   C20  C16   114.48  3.000
 GWX  H212  C21  H211  106.63  3.000
 GWX  H212  C21  C22   110.00  3.000
 GWX  H211  C21  C22   108.69  3.000
 GWX  H212  C21  C20   109.42  3.000
 GWX  H211  C21  C20   110.33  3.000
 GWX  C22   C21  C20   111.64  3.000
 GWX  H222  C22  H221  106.60  3.000
 GWX  H222  C22  C23   108.37  3.000
 GWX  H221  C22  C23   109.31  3.000
 GWX  H222  C22  C21   109.07  3.000
 GWX  H221  C22  C21   109.69  3.000
 GWX  C23   C22  C21   113.56  3.000
 GWX  H232  C23  H231  106.13  3.000
 GWX  H232  C23  N24   113.43  3.000
 GWX  H231  C23  N24   107.92  3.000
 GWX  H232  C23  C22   108.66  3.000
 GWX  H231  C23  C22   108.60  3.000
 GWX  N24   C23  C22   111.84  3.000
 GWX  H242  N24  H241  105.10  3.000
 GWX  H242  N24  C23   109.65  3.000
 GWX  H241  N24  C23   109.13  3.000
 GWX  H25   C25  C27   108.89  3.000
 GWX  H25   C25  C26   110.22  3.000
 GWX  C27   C25  C26   103.48  3.000
 GWX  H25   C25  N8    106.26  3.000
 GWX  C27   C25  N8    115.15  3.000
 GWX  C26   C25  N8    112.83  3.000
 GWX  H262  C26  H261  106.24  3.000
 GWX  H262  C26  C28   111.91  3.000
 GWX  H261  C26  C28   112.53  3.000
 GWX  H262  C26  C25   112.23  3.000
 GWX  H261  C26  C25   110.93  3.000
 GWX  C28   C26  C25   103.15  3.000
 GWX  C34   C27  C31   114.17  3.000
 GWX  C34   C27  C29   117.43  3.000
 GWX  C31   C27  C29   101.48  3.000
 GWX  C34   C27  C25   113.92  3.000
 GWX  C31   C27  C25   107.38  3.000
 GWX  C29   C27  C25   100.85  3.000
 GWX  H28   C28  C30   114.31  3.000
 GWX  H28   C28  C29   115.22  3.000
 GWX  C30   C28  C29   102.68  3.000
 GWX  H28   C28  C26   113.87  3.000
 GWX  C30   C28  C26   106.81  3.000
 GWX  C29   C28  C26   102.64  3.000
 GWX  C33   C29  C32   106.57  3.000
 GWX  C33   C29  C28   113.74  3.000
 GWX  C32   C29  C28   113.75  3.000
 GWX  C33   C29  C27   115.15  3.000
 GWX  C32   C29  C27   114.02  3.000
 GWX  C28   C29  C27    93.56  3.000
 GWX  H302  C30  H301  106.62  3.000
 GWX  H302  C30  C31   112.61  3.000
 GWX  H301  C30  C31   111.53  3.000
 GWX  H302  C30  C28   111.60  3.000
 GWX  H301  C30  C28   111.89  3.000
 GWX  C31   C30  C28   102.71  3.000
 GWX  H312  C31  H311  105.59  3.000
 GWX  H312  C31  C30   111.53  3.000
 GWX  H311  C31  C30   113.18  3.000
 GWX  H312  C31  C27   110.52  3.000
 GWX  H311  C31  C27   112.11  3.000
 GWX  C30   C31  C27   104.06  3.000
 GWX  H323  C32  H322  107.13  3.000
 GWX  H323  C32  H321  107.07  3.000
 GWX  H322  C32  H321  107.15  3.000
 GWX  H323  C32  C29   110.85  3.000
 GWX  H322  C32  C29   114.26  3.000
 GWX  H321  C32  C29   110.05  3.000
 GWX  H333  C33  H332  107.29  3.000
 GWX  H333  C33  H331  106.94  3.000
 GWX  H332  C33  H331  107.13  3.000
 GWX  H333  C33  C29   114.65  3.000
 GWX  H332  C33  C29   110.81  3.000
 GWX  H331  C33  C29   109.68  3.000
 GWX  H343  C34  H342  107.21  3.000
 GWX  H343  C34  H341  107.76  3.000
 GWX  H342  C34  H341  107.36  3.000
 GWX  H343  C34  C27   111.85  3.000
 GWX  H342  C34  C27   111.19  3.000
 GWX  H341  C34  C27   111.25  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_04  C16   N5   C4   O6      0.00   0.0  0
 GWX  CONST_05  N5    C4   N2   C1    180.00   0.0  0
 GWX  CONST_06  C16   N5   C4   N2    180.00   0.0  0
 GWX  CONST_07  H8    N8   C3   C1      0.00   0.0  0
 GWX  CONST_10  H19   O19  C17  C16   180.00   0.0  0
 GWX  Var_01    C13   C12  C11  C10    56.23  30.0  1
 GWX  Var_02    C13   C14  C15  C10   -54.97  30.0  1
 GWX  Var_03    C14   C13  C12  C11   -55.99  30.0  1
 GWX  Var_04    C15   C14  C13  C12    55.52  30.0  1
 GWX  Var_05    C28   C30  C31  C27    -0.24  30.0  1
 GWX  Var_06    H321  C32  C29  C27  -170.67  30.0  3
 GWX  Var_07    H331  C33  C29  C27   174.92  30.0  3
 GWX  Var_08    C22   C21  C20  C16   174.87  30.0  3
 GWX  Var_09    C23   C22  C21  C20   174.47  30.0  3
 GWX  Var_10    N24   C23  C22  C21    63.98  30.0  3
 GWX  Var_11    H241  N24  C23  C22   175.67  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
 GWX  plan-3  H19  0.020

