# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 12:15:57 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3
#
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
 GZX  GZX  (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione  ligand  77  35  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GZX
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
 GZX  C25  C  C     0   0.452  -0.7642  -7.0547  -40.1039
 GZX  O26  O  O     0  -0.389  -0.2925  -8.1242  -39.7864
 GZX  C27  C  CT    0  -0.231  -2.1210  -6.6100  -39.5307
 GZX  C28  C  CH3   0  -0.649  -2.7919  -7.7866  -38.8208
 GZX  C29  C  CH3   0  -0.692  -3.0550  -6.1411  -40.6582
 GZX  C30  C  CH1   0   0.071  -1.9133  -5.4089  -38.5575
 GZX  C32  C  CH2   0  -0.631  -1.0428  -5.7355  -37.3432
 GZX  C33  C  C     0   0.560  -1.1495  -4.6521  -36.2858
 GZX  C20  C  CH3   0  -0.677   3.5491  -6.3237  -39.5801
 GZX  C17  C  CH2   0  -0.461   2.4481  -3.8604  -38.0841
 GZX  C16  C  CH2   0  -0.477   2.4120  -2.3404  -37.9322
 GZX  C18  C  CH2   0  -0.417   2.0117  -4.3161  -39.4725
 GZX  C15  C  CH3   0  -0.704   3.6058  -2.5216  -35.6843
 GZX  C19  C  CH1   0  -0.285   2.1029  -5.8302  -39.6766
 GZX  C14  C  CT    0   0.266   2.5006  -1.8872  -36.4927
 GZX  C12  C  CH1   0   0.012   1.3496  -1.3294  -35.7703
 GZX  C24  C  CH3   0  -0.656  -0.4645  -6.6759  -42.5279
 GZX  C01  C  CH3   0  -0.772  -2.8223  -1.4238  -37.5461
 GZX  C02  C  C     0   0.186  -2.4496  -1.8088  -36.1466
 GZX  C03  C  C1    0  -0.363  -3.2995  -1.8202  -35.1129
 GZX  C04  C  CR5   0   0.358  -4.7144  -1.4650  -35.1080
 GZX  C05  C  CR15  0  -0.579  -5.3769  -0.6041  -35.9355
 GZX  C07  C  CR5   0   0.053  -6.7417  -1.6603  -34.2288
 GZX  C08  C  CH3   0  -0.726  -7.8435  -2.1309  -33.3452
 GZX  C10  C  CH1   0  -0.192  -1.0106  -2.2234  -35.9159
 GZX  C11  C  CH2   0  -0.512  -0.0390  -1.1112  -36.3098
 GZX  C21  C  CH1   0   0.118   1.4891  -6.2975  -41.0071
 GZX  C23  C  CH1   0  -0.413  -0.0411  -6.1860  -41.1291
 GZX  N09  N  N     0  -0.404  -5.5109  -2.0406  -34.1434
 GZX  N35  N  NH1   0  -0.630  -0.7015  -3.4328  -36.6597
 GZX  O13  O  O2    0  -0.505   2.3664  -0.4820  -36.2849
 GZX  O22  O  OH1   0  -0.673   2.0338  -5.5776  -42.0963
 GZX  O31  O  OH1   0  -0.657  -3.1482  -4.9592  -38.0468
 GZX  O34  O  O     0  -0.472  -1.5996  -4.8737  -35.1744
 GZX  S06  S  S2    0   0.217  -7.0331  -0.5303  -35.5087
 GZX  H1   H  HCH3  0   0.235  -2.1803  -8.2201  -38.0322
 GZX  H2   H  HCH3  0   0.234  -3.7346  -7.4679  -38.3780
 GZX  H3   H  HCH3  0   0.235  -3.0160  -8.5814  -39.5327
 GZX  H4   H  HCH3  0   0.250  -4.0349  -5.8936  -40.2498
 GZX  H5   H  HCH3  0   0.244  -2.6813  -5.2613  -41.1842
 GZX  H6   H  HCH3  0   0.250  -3.2174  -6.9324  -41.3893
 GZX  H7   H  HCH1  0   0.235  -1.4337  -4.6040  -39.1322
 GZX  H8   H  HCH2  0   0.271  -1.3507  -6.6722  -36.8804
 GZX  H9   H  HCH2  0   0.280  -0.0026  -5.8564  -37.6513
 GZX  H10  H  HCH3  0   0.240   3.9635  -6.1674  -38.5854
 GZX  H11  H  HCH3  0   0.232   3.6131  -7.3932  -39.7886
 GZX  H12  H  HCH3  0   0.216   4.2051  -5.8051  -40.2840
 GZX  H13  H  HCH2  0   0.221   1.8065  -4.3278  -37.3307
 GZX  H14  H  HCH2  0   0.239   3.4594  -4.2144  -37.8753
 GZX  H15  H  HCH2  0   0.239   3.2548  -1.9094  -38.4830
 GZX  H16  H  HCH2  0   0.230   1.5116  -1.9407  -38.4058
 GZX  H17  H  HCH2  0   0.220   2.6213  -3.8103  -40.2272
 GZX  H18  H  HCH2  0   0.227   0.9833  -3.9743  -39.6379
 GZX  H19  H  HCH3  0   0.242   3.6738  -2.0770  -34.6912
 GZX  H20  H  HCH3  0   0.240   3.4355  -3.5905  -35.5567
 GZX  H21  H  HCH3  0   0.235   4.5705  -2.3968  -36.1803
 GZX  H22  H  HCH1  0   0.229   1.5511  -6.3243  -38.8699
 GZX  H23  H  HCH1  0   0.234   1.3677  -1.4359  -34.6829
 GZX  H24  H  HCH3  0   0.248  -1.5433  -6.7138  -42.6492
 GZX  H25  H  HCH3  0   0.250  -0.0753  -6.0120  -43.2954
 GZX  H26  H  HCH3  0   0.227  -0.0737  -7.6777  -42.7128
 GZX  H27  H  HCH3  0   0.254  -3.8397  -1.7288  -37.7926
 GZX  H28  H  HCH3  0   0.254  -2.7657  -0.3422  -37.6913
 GZX  H29  H  HCH3  0   0.250  -2.1561  -1.8750  -38.2812
 GZX  H30  H  H     0   0.244  -2.9296  -2.1606  -34.1508
 GZX  H31  H  HCR5  0   0.303  -4.9832   0.0048  -36.7324
 GZX  H32  H  HCH3  0   0.265  -8.5788  -2.7080  -33.9070
 GZX  H33  H  HCH3  0   0.264  -7.4367  -2.7650  -32.5607
 GZX  H34  H  HCH3  0   0.263  -8.3675  -1.2954  -32.8815
 GZX  H35  H  HCH1  0   0.266  -0.8782  -2.4418  -34.8536
 GZX  H36  H  HCH2  0   0.269  -0.4138  -0.1731  -35.8907
 GZX  H37  H  HCH2  0   0.255  -0.0298  -0.9766  -37.3946
 GZX  H38  H  HCH1  0   0.206   1.7307  -7.3646  -41.1125
 GZX  H39  H  HCH1  0   0.256  -0.3580  -5.1437  -41.0204
 GZX  H40  H  HNH1  0   0.406  -0.3946  -3.3146  -37.6132
 GZX  H41  H  HOH1  0   0.450   2.9610  -5.8161  -42.1867
 GZX  H42  H  HOH1  0   0.462  -3.5619  -4.3710  -38.6848

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
 GZX  C24  C23  single    1.541  0.020  1.541
 GZX  O22  C21  single    1.415  0.020  1.415
 GZX  C29  C27  single    1.537  0.020  1.537
 GZX  C23  C21  single    1.539  0.020  1.539
 GZX  C23  C25  single    1.526  0.020  1.526
 GZX  C21  C19  single    1.538  0.020  1.538
 GZX  C25  C27  single    1.539  0.020  1.539
 GZX  C25  O26  double    1.211  0.020  1.211
 GZX  C27  C28  single    1.529  0.020  1.529
 GZX  C27  C30  single    1.560  0.020  1.560
 GZX  C18  C19  single    1.530  0.020  1.530
 GZX  C18  C17  single    1.525  0.020  1.525
 GZX  C19  C20  single    1.531  0.020  1.531
 GZX  O31  C30  single    1.410  0.020  1.410
 GZX  C30  C32  single    1.529  0.020  1.529
 GZX  C17  C16  single    1.528  0.020  1.528
 GZX  C16  C14  single    1.512  0.020  1.512
 GZX  C32  C33  single    1.518  0.020  1.518
 GZX  O13  C14  single    1.427  0.020  1.427
 GZX  O13  C12  single    1.420  0.020  1.420
 GZX  C01  C02  single    1.499  0.020  1.499
 GZX  N35  C33  single    1.352  0.020  1.352
 GZX  N35  C10  single    1.453  0.020  1.453
 GZX  C11  C12  single    1.506  0.020  1.506
 GZX  C11  C10  single    1.528  0.020  1.528
 GZX  C14  C12  single    1.469  0.020  1.469
 GZX  C14  C15  single    1.509  0.020  1.509
 GZX  C33  O34  double    1.219  0.020  1.219
 GZX  C10  C02  single    1.515  0.020  1.515
 GZX  C02  C03  double    1.338  0.020  1.338
 GZX  C05  C04  aromatic  1.366  0.020  1.366
 GZX  C05  S06  aromatic  1.712  0.020  1.712
 GZX  C03  C04  single    1.459  0.020  1.459
 GZX  C04  N09  aromatic  1.377  0.020  1.377
 GZX  S06  C07  aromatic  1.732  0.020  1.732
 GZX  N09  C07  aromatic  1.291  0.020  1.291
 GZX  C07  C08  single    1.489  0.020  1.489
 GZX  C28  H1   single    0.970  0.020  1.090
 GZX  C28  H2   single    0.970  0.020  1.090
 GZX  C28  H3   single    0.970  0.020  1.090
 GZX  C29  H4   single    0.970  0.020  1.090
 GZX  C29  H5   single    0.970  0.020  1.090
 GZX  C29  H6   single    0.970  0.020  1.090
 GZX  C30  H7   single    0.970  0.020  1.090
 GZX  C32  H8   single    0.970  0.020  1.090
 GZX  C32  H9   single    0.970  0.020  1.090
 GZX  C20  H10  single    0.970  0.020  1.090
 GZX  C20  H11  single    0.970  0.020  1.090
 GZX  C20  H12  single    0.970  0.020  1.090
 GZX  C17  H13  single    0.970  0.020  1.090
 GZX  C17  H14  single    0.970  0.020  1.090
 GZX  C16  H15  single    0.970  0.020  1.090
 GZX  C16  H16  single    0.970  0.020  1.090
 GZX  C18  H17  single    0.970  0.020  1.090
 GZX  C18  H18  single    0.970  0.020  1.090
 GZX  C15  H19  single    0.970  0.020  1.090
 GZX  C15  H20  single    0.970  0.020  1.090
 GZX  C15  H21  single    0.970  0.020  1.090
 GZX  C19  H22  single    0.970  0.020  1.090
 GZX  C12  H23  single    0.970  0.020  1.090
 GZX  C24  H24  single    0.970  0.020  1.090
 GZX  C24  H25  single    0.970  0.020  1.090
 GZX  C24  H26  single    0.970  0.020  1.090
 GZX  C01  H27  single    0.970  0.020  1.090
 GZX  C01  H28  single    0.970  0.020  1.090
 GZX  C01  H29  single    0.970  0.020  1.090
 GZX  C03  H30  single    0.930  0.020  1.080
 GZX  C05  H31  single    0.930  0.020  1.080
 GZX  C08  H32  single    0.970  0.020  1.090
 GZX  C08  H33  single    0.970  0.020  1.090
 GZX  C08  H34  single    0.970  0.020  1.090
 GZX  C10  H35  single    0.970  0.020  1.090
 GZX  C11  H36  single    0.970  0.020  1.090
 GZX  C11  H37  single    0.970  0.020  1.090
 GZX  C21  H38  single    0.970  0.020  1.090
 GZX  C23  H39  single    0.970  0.020  1.090
 GZX  N35  H40  single    0.860  0.020  1.020
 GZX  O22  H41  single    0.850  0.020  0.980
 GZX  O31  H42  single    0.850  0.020  0.980

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
 GZX  C23  C25  C27  120.24  3.000
 GZX  C27  C25  O26  120.06  3.000
 GZX  C23  C25  O26  119.62  3.000
 GZX  C30  C27  C29  107.67  3.000
 GZX  C30  C27  C28  111.18  3.000
 GZX  C29  C27  C28  107.98  3.000
 GZX  C30  C27  C25  109.73  3.000
 GZX  C28  C27  C25  109.72  3.000
 GZX  C29  C27  C25  110.53  3.000
 GZX  H3   C28  H2   107.50  3.000
 GZX  H3   C28  H1   107.36  3.000
 GZX  H2   C28  H1   107.97  3.000
 GZX  H3   C28  C27  110.36  3.000
 GZX  H2   C28  C27  110.08  3.000
 GZX  H1   C28  C27  113.35  3.000
 GZX  H6   C29  H5   108.26  3.000
 GZX  H6   C29  H4   106.40  3.000
 GZX  H5   C29  H4   107.78  3.000
 GZX  H6   C29  C27  111.17  3.000
 GZX  H5   C29  C27  113.04  3.000
 GZX  H4   C29  C27  109.91  3.000
 GZX  H7   C30  O31  109.76  3.000
 GZX  H7   C30  C32  108.86  3.000
 GZX  O31  C30  C32  106.20  3.000
 GZX  H7   C30  C27  107.20  3.000
 GZX  C32  C30  C27  113.99  3.000
 GZX  O31  C30  C27  110.79  3.000
 GZX  H9   C32  H8   107.10  3.000
 GZX  H9   C32  C33  110.04  3.000
 GZX  H8   C32  C33  107.34  3.000
 GZX  H9   C32  C30  110.00  3.000
 GZX  H8   C32  C30  111.11  3.000
 GZX  C33  C32  C30  111.14  3.000
 GZX  O34  C33  N35  122.58  3.000
 GZX  O34  C33  C32  122.09  3.000
 GZX  N35  C33  C32  115.33  3.000
 GZX  H12  C20  H11  107.86  3.000
 GZX  H12  C20  H10  106.97  3.000
 GZX  H11  C20  H10  107.03  3.000
 GZX  H12  C20  C19  111.92  3.000
 GZX  H11  C20  C19  111.05  3.000
 GZX  H10  C20  C19  111.76  3.000
 GZX  H14  C17  H13  105.84  3.000
 GZX  H14  C17  C18  110.02  3.000
 GZX  H13  C17  C18  109.35  3.000
 GZX  H14  C17  C16  108.99  3.000
 GZX  H13  C17  C16  110.03  3.000
 GZX  C18  C17  C16  112.39  3.000
 GZX  H16  C16  H15  105.79  3.000
 GZX  H16  C16  C14  110.57  3.000
 GZX  H15  C16  C14  108.41  3.000
 GZX  H16  C16  C17  109.89  3.000
 GZX  H15  C16  C17  108.86  3.000
 GZX  C14  C16  C17  113.05  3.000
 GZX  H18  C18  H17  105.93  3.000
 GZX  H18  C18  C19  110.14  3.000
 GZX  H17  C18  C19  109.40  3.000
 GZX  H18  C18  C17  108.21  3.000
 GZX  H17  C18  C17  109.29  3.000
 GZX  C19  C18  C17  113.57  3.000
 GZX  H21  C15  H20  107.66  3.000
 GZX  H21  C15  H19  108.18  3.000
 GZX  H20  C15  H19  107.64  3.000
 GZX  H21  C15  C14  110.83  3.000
 GZX  H20  C15  C14  111.13  3.000
 GZX  H19  C15  C14  111.23  3.000
 GZX  H22  C19  C21  107.40  3.000
 GZX  H22  C19  C18  108.55  3.000
 GZX  C21  C19  C18  113.09  3.000
 GZX  H22  C19  C20  106.50  3.000
 GZX  C18  C19  C20  111.52  3.000
 GZX  C21  C19  C20  109.48  3.000
 GZX  O13  C14  C12   58.72  3.000
 GZX  C12  C14  C15  118.03  3.000
 GZX  O13  C14  C15  113.89  3.000
 GZX  C15  C14  C16  115.28  3.000
 GZX  C12  C14  C16  122.42  3.000
 GZX  O13  C14  C16  115.37  3.000
 GZX  H23  C12  O13  114.01  3.000
 GZX  H23  C12  C11  112.70  3.000
 GZX  O13  C12  C11  116.36  3.000
 GZX  H23  C12  C14  116.07  3.000
 GZX  C11  C12  C14  126.97  3.000
 GZX  O13  C12  C14   59.16  3.000
 GZX  H26  C24  H25  108.24  3.000
 GZX  H26  C24  H24  107.74  3.000
 GZX  H25  C24  H24  107.34  3.000
 GZX  H26  C24  C23  110.31  3.000
 GZX  H25  C24  C23  110.39  3.000
 GZX  H24  C24  C23  112.66  3.000
 GZX  H29  C01  H28  106.77  3.000
 GZX  H29  C01  H27  107.58  3.000
 GZX  H28  C01  H27  107.17  3.000
 GZX  H29  C01  C02  111.81  3.000
 GZX  H28  C01  C02  111.44  3.000
 GZX  H27  C01  C02  111.80  3.000
 GZX  C10  C02  C03  118.89  3.000
 GZX  C03  C02  C01  124.44  3.000
 GZX  C10  C02  C01  116.66  3.000
 GZX  H30  C03  C04  113.82  3.000
 GZX  H30  C03  C02  118.10  3.000
 GZX  C04  C03  C02  128.06  3.000
 GZX  N09  C04  C05  114.04  3.000
 GZX  N09  C04  C03  117.49  3.000
 GZX  C05  C04  C03  128.46  3.000
 GZX  H31  C05  S06  120.90  3.000
 GZX  H31  C05  C04  128.84  3.000
 GZX  S06  C05  C04  110.21  3.000
 GZX  S06  C07  N09  113.67  3.000
 GZX  N09  C07  C08  124.98  3.000
 GZX  S06  C07  C08  121.35  3.000
 GZX  H34  C08  H33  108.66  3.000
 GZX  H34  C08  H32  107.50  3.000
 GZX  H33  C08  H32  108.37  3.000
 GZX  H34  C08  C07  111.48  3.000
 GZX  H33  C08  C07  109.61  3.000
 GZX  H32  C08  C07  111.14  3.000
 GZX  H35  C10  N35  107.79  3.000
 GZX  H35  C10  C11  108.61  3.000
 GZX  N35  C10  C11  109.78  3.000
 GZX  H35  C10  C02  108.53  3.000
 GZX  C11  C10  C02  111.43  3.000
 GZX  N35  C10  C02  110.60  3.000
 GZX  H37  C11  H36  106.11  3.000
 GZX  H37  C11  C10  110.53  3.000
 GZX  H36  C11  C10  107.91  3.000
 GZX  H37  C11  C12  111.45  3.000
 GZX  H36  C11  C12  107.64  3.000
 GZX  C10  C11  C12  112.86  3.000
 GZX  H38  C21  O22  109.61  3.000
 GZX  H38  C21  C23  106.33  3.000
 GZX  O22  C21  C23  106.56  3.000
 GZX  H38  C21  C19  106.87  3.000
 GZX  C23  C21  C19  116.32  3.000
 GZX  O22  C21  C19  110.96  3.000
 GZX  H39  C23  C21  110.42  3.000
 GZX  H39  C23  C24  108.24  3.000
 GZX  C21  C23  C24  108.79  3.000
 GZX  H39  C23  C25  109.76  3.000
 GZX  C21  C23  C25  112.13  3.000
 GZX  C24  C23  C25  107.37  3.000
 GZX  C07  N09  C04  112.46  3.000
 GZX  H40  N35  C10  116.81  3.000
 GZX  H40  N35  C33  117.91  3.000
 GZX  C10  N35  C33  122.59  3.000
 GZX  C12  O13  C14   62.12  3.000
 GZX  H41  O22  C21  108.51  3.000
 GZX  H42  O31  C30  109.37  3.000
 GZX  C07  S06  C05   89.62  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
 GZX  CONST_01  C07  S06  C05  C04     0.00   0.0  0
 GZX  CONST_02  S06  C07  N09  C04     0.00   0.0  0
 GZX  CONST_03  C07  N09  C04  C05     0.00   0.0  0
 GZX  CONST_04  N09  C07  S06  C05     0.00   0.0  0
 GZX  CONST_05  S06  C05  C04  N09     0.00   0.0  0
 GZX  CONST_07  S06  C05  C04  C03   180.00   0.0  0
 GZX  CONST_08  C07  N09  C04  C03   180.00   0.0  0
 GZX  CONST_09  C08  C07  N09  C04   180.00   0.0  0
 GZX  CONST_10  C08  C07  S06  C05   180.00   0.0  0
 GZX  CONST_12  H31  C05  S06  C07   180.00   0.0  0
 GZX  CONST_13  H40  N35  C33  C32     0.00   0.0  0
 GZX  Var_01    C23  C25  C27  C30   -71.92  30.0  1
 GZX  Var_02    N35  C33  C32  C30   -63.36  30.0  1
 GZX  Var_03    O13  C14  C16  C17  -175.32  30.0  1
 GZX  Var_04    C19  C18  C17  C16   177.18  30.0  1
 GZX  Var_05    C14  C16  C17  C18   165.61  30.0  1
 GZX  Var_06    C10  C11  C12  C14    98.98  30.0  1
 GZX  Var_07    C10  C02  C03  C04  -179.92   0.0  2
 GZX  Var_08    C05  C04  C03  C02   -27.10  30.0  2
 GZX  Var_09    H4   C29  C27  C25   176.13  30.0  3
 GZX  Var_10    H1   C28  C27  C25    56.69  30.0  3
 GZX  Var_11    H19  C15  C14  C16   174.27  30.0  3
 GZX  Var_12    H32  C08  C07  N09  -114.28  30.0  2
 GZX  Var_13    H27  C01  C02  C10   144.72  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
 GZX  chir_01  C30  C27  O31  C32  negativ
 GZX  chir_02  C19  C20  C18  C21  negativ
 GZX  chir_05  C10  N35  C11  C02  negativ
 GZX  chir_06  C21  O22  C23  C19  positiv
 GZX  chir_07  C23  C25  C21  C24  negativ
 GZX  chir_08  C14  O13  C12  C15  both
 GZX  chir_09  C12  O13  C11  C14  both

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
 GZX  plan-1  C03  0.020
 GZX  plan-1  C04  0.020
 GZX  plan-1  C05  0.020
 GZX  plan-1  C07  0.020
 GZX  plan-1  C08  0.020
 GZX  plan-1  N09  0.020
 GZX  plan-1  S06  0.020
 GZX  plan-1  H31  0.020
 GZX  plan-2  C25  0.020
 GZX  plan-2  O26  0.020
 GZX  plan-2  C27  0.020
 GZX  plan-2  C23  0.020
 GZX  plan-3  C32  0.020
 GZX  plan-3  C33  0.020
 GZX  plan-3  C10  0.020
 GZX  plan-3  N35  0.020
 GZX  plan-3  O34  0.020
 GZX  plan-3  H40  0.020
 GZX  plan-4  C01  0.020
 GZX  plan-4  C02  0.020
 GZX  plan-4  C03  0.020
 GZX  plan-4  C04  0.020
 GZX  plan-4  C10  0.020
 GZX  plan-4  H30  0.020

