# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 22:18:48 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-(1,3-thiazol-2-yl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC[C@H](O)c1sccn1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
#
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
 ZNE  ZNE  (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-(1,3-thiazol-2-yl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol  ligand  74  33  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZNE
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
 ZNE  C1    C  CH1   0  -0.028    6.5201   2.7950  -0.1750
 ZNE  N1    N  N     0  -0.390   -7.7672   1.5733  -1.2421
 ZNE  O1    O  OH1   0  -0.664    5.7439   2.8610   1.0073
 ZNE  S1    S  S2    0   0.225   -9.3956   0.7417   0.5362
 ZNE  C2    C  CH2   0  -0.489    7.9674   2.5637   0.2372
 ZNE  O2    O  OH1   0  -0.674    9.5392   1.0655   1.1846
 ZNE  C3    C  CH1   0   0.072    8.1678   1.1948   0.8712
 ZNE  O3    O  OH1   0  -0.656   -7.0437  -0.0882   1.8907
 ZNE  C4    C  CH2   0  -0.534    7.7034   0.0997  -0.0922
 ZNE  C5    C  C     0   0.100    6.2800   0.3191  -0.5306
 ZNE  C6    C  C1    0  -0.301    5.3505  -0.6447  -0.4077
 ZNE  C7    C  C1    0  -0.364    3.9389  -0.5278  -0.7176
 ZNE  C8    C  C     0   0.156    3.0390  -1.5240  -0.6984
 ZNE  C9    C  CH2   0  -0.506    3.3391  -2.9675  -0.4014
 ZNE  C10   C  C     0   0.067    6.0290   1.6720  -1.0607
 ZNE  C11   C  CH2   0  -0.434    2.4350  -3.5213   0.7060
 ZNE  C12   C  CH2   0  -0.417    0.9522  -3.2369   0.4637
 ZNE  C13   C  CT    0  -0.063    0.6900  -1.7495   0.2103
 ZNE  C14   C  CH1   0  -0.245    1.5845  -1.3180  -0.9797
 ZNE  C15   C  CH2   0  -0.453    1.0482   0.0476  -1.3769
 ZNE  C16   C  CH2   0  -0.445   -0.4683  -0.0766  -1.1358
 ZNE  C17   C  CH1   0  -0.168   -0.7067  -1.3994  -0.3584
 ZNE  C18   C  CH3   0  -0.676    0.9999  -0.9193   1.4578
 ZNE  C19   C  C2    0  -0.586    5.4502   1.9206  -2.2343
 ZNE  C20   C  CH1   0  -0.230   -1.8891  -1.2937   0.6133
 ZNE  C21   C  CH3   0  -0.673   -2.0893  -2.5482   1.4614
 ZNE  C22   C  CH2   0  -0.418   -3.1841  -0.9699  -0.1478
 ZNE  C23   C  CH2   0  -0.426   -4.2840  -0.3817   0.7297
 ZNE  C24   C  CH2   0  -0.465   -5.5562  -0.0954  -0.0588
 ZNE  C25   C  CH1   0  -0.007   -6.6144   0.6329   0.7612
 ZNE  C26   C  CR5   0   0.041   -7.8040   1.0136  -0.0781
 ZNE  C27   C  CR15  0  -0.028   -9.0273   1.8159  -1.7123
 ZNE  C31   C  CR15  0  -0.511  -10.0402   1.4332  -0.8935
 ZNE  H1    H  HCH1  0   0.225    6.4582   3.7391  -0.7329
 ZNE  HO1   H  HOH1  0   0.449    4.8185   2.9355   0.7540
 ZNE  H2    H  HCH2  0   0.238    8.5955   2.6421  -0.6556
 ZNE  H2A   H  HCH2  0   0.250    8.2838   3.3533   0.9244
 ZNE  HO2   H  HOH1  0   0.449    9.6568   0.2477   1.6777
 ZNE  H3    H  HCH1  0   0.206    7.5600   1.1318   1.7834
 ZNE  H4    H  HCH2  0   0.236    8.3643   0.1229  -0.9678
 ZNE  H4A   H  HCH2  0   0.245    7.8102  -0.8853   0.3700
 ZNE  H6    H  H     0   0.233    5.6923  -1.5925  -0.0032
 ZNE  H7    H  H     0   0.232    3.5901   0.4649  -0.9786
 ZNE  H9    H  HCH2  0   0.232    3.1606  -3.5458  -1.3165
 ZNE  H9A   H  HCH2  0   0.244    4.3842  -3.1312  -0.1387
 ZNE  H11   H  HCH2  0   0.233    2.5914  -4.5994   0.7902
 ZNE  H11A  H  HCH2  0   0.221    2.7408  -3.0960   1.6651
 ZNE  H12   H  HCH2  0   0.211    0.6095  -3.8036  -0.4103
 ZNE  H12A  H  HCH2  0   0.231    0.3777  -3.6085   1.3138
 ZNE  H14   H  HCH1  0   0.231    1.3279  -2.0127  -1.7957
 ZNE  H15   H  HCH2  0   0.221    1.4717   0.8390  -0.7545
 ZNE  H15A  H  HCH2  0   0.234    1.2917   0.2994  -2.4101
 ZNE  H16   H  HCH2  0   0.221   -0.8395   0.7758  -0.5607
 ZNE  H16A  H  HCH2  0   0.231   -1.0201  -0.0719  -2.0760
 ZNE  H17   H  HCH1  0   0.207   -0.9444  -2.1895  -1.0852
 ZNE  H18   H  HCH3  0   0.235    2.0485  -0.9950   1.7475
 ZNE  H18A  H  HCH3  0   0.231    0.7844   0.1409   1.3152
 ZNE  H18B  H  HCH3  0   0.228    0.4059  -1.2541   2.3102
 ZNE  H19   H  H     0   0.244    5.3066   2.9360  -2.5850
 ZNE  H19A  H  H     0   0.246    5.1129   1.1261  -2.8878
 ZNE  H20   H  HCH1  0   0.207   -1.6894  -0.4527   1.2901
 ZNE  H21   H  HCH3  0   0.231   -3.0259  -2.5051   2.0191
 ZNE  H21A  H  HCH3  0   0.215   -2.1217  -3.4447   0.8380
 ZNE  H21B  H  HCH3  0   0.227   -1.2975  -2.6850   2.1972
 ZNE  H22   H  HCH2  0   0.234   -2.9848  -0.2570  -0.9518
 ZNE  H22A  H  HCH2  0   0.210   -3.5471  -1.8809  -0.6386
 ZNE  H23   H  HCH2  0   0.221   -4.5093  -1.0503   1.5638
 ZNE  H23A  H  HCH2  0   0.216   -3.9198   0.5508   1.1749
 ZNE  H24   H  HCH2  0   0.241   -5.3176   0.5189  -0.9306
 ZNE  H24A  H  HCH2  0   0.234   -5.9786  -1.0278  -0.4506
 ZNE  H25   H  HCH1  0   0.265   -6.1755   1.5604   1.1468
 ZNE  H27   H  HCR5  0   0.269   -9.1584   2.2820  -2.6786
 ZNE  H31   H  HCR5  0   0.303  -11.1022   1.5184  -1.0603
 ZNE  HO3   H  HOH1  0   0.454   -7.1856  -1.0076   1.6368

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
 ZNE  C1   O1    single    1.416  0.020  1.416
 ZNE  C1   C2    single    1.522  0.020  1.522
 ZNE  C1   C10   single    1.512  0.020  1.512
 ZNE  N1   C26   aromatic  1.292  0.020  1.292
 ZNE  N1   C27   aromatic  1.367  0.020  1.367
 ZNE  S1   C26   aromatic  1.728  0.020  1.728
 ZNE  S1   C31   aromatic  1.714  0.020  1.714
 ZNE  C2   C3    single    1.522  0.020  1.522
 ZNE  O2   C3    single    1.413  0.020  1.413
 ZNE  C3   C4    single    1.531  0.020  1.531
 ZNE  O3   C25   single    1.407  0.020  1.407
 ZNE  C4   C5    single    1.505  0.020  1.505
 ZNE  C5   C6    double    1.345  0.020  1.345
 ZNE  C5   C10   single    1.475  0.020  1.475
 ZNE  C6   C7    single    1.450  0.020  1.450
 ZNE  C7   C8    double    1.343  0.020  1.343
 ZNE  C8   C9    single    1.504  0.020  1.504
 ZNE  C8   C14   single    1.496  0.020  1.496
 ZNE  C9   C11   single    1.533  0.020  1.533
 ZNE  C10  C19   double    1.332  0.020  1.332
 ZNE  C11  C12   single    1.529  0.020  1.529
 ZNE  C12  C13   single    1.531  0.020  1.531
 ZNE  C13  C14   single    1.550  0.020  1.550
 ZNE  C13  C17   single    1.548  0.020  1.548
 ZNE  C13  C18   single    1.530  0.020  1.530
 ZNE  C14  C15   single    1.520  0.020  1.520
 ZNE  C15  C16   single    1.541  0.020  1.541
 ZNE  C16  C17   single    1.553  0.020  1.553
 ZNE  C17  C20   single    1.534  0.020  1.534
 ZNE  C20  C21   single    1.527  0.020  1.527
 ZNE  C20  C22   single    1.537  0.020  1.537
 ZNE  C22  C23   single    1.525  0.020  1.525
 ZNE  C23  C24   single    1.524  0.020  1.524
 ZNE  C24  C25   single    1.524  0.020  1.524
 ZNE  C25  C26   single    1.505  0.020  1.505
 ZNE  C27  C31   aromatic  1.358  0.020  1.358
 ZNE  C1   H1    single    0.970  0.020  1.090
 ZNE  O1   HO1   single    0.850  0.020  0.980
 ZNE  C2   H2    single    0.970  0.020  1.090
 ZNE  C2   H2A   single    0.970  0.020  1.090
 ZNE  O2   HO2   single    0.850  0.020  0.980
 ZNE  C3   H3    single    0.970  0.020  1.090
 ZNE  O3   HO3   single    0.850  0.020  0.980
 ZNE  C4   H4    single    0.970  0.020  1.090
 ZNE  C4   H4A   single    0.970  0.020  1.090
 ZNE  C6   H6    single    0.930  0.020  1.080
 ZNE  C7   H7    single    0.930  0.020  1.080
 ZNE  C9   H9    single    0.970  0.020  1.090
 ZNE  C9   H9A   single    0.970  0.020  1.090
 ZNE  C11  H11   single    0.970  0.020  1.090
 ZNE  C11  H11A  single    0.970  0.020  1.090
 ZNE  C12  H12   single    0.970  0.020  1.090
 ZNE  C12  H12A  single    0.970  0.020  1.090
 ZNE  C14  H14   single    0.970  0.020  1.090
 ZNE  C15  H15   single    0.970  0.020  1.090
 ZNE  C15  H15A  single    0.970  0.020  1.090
 ZNE  C16  H16   single    0.970  0.020  1.090
 ZNE  C16  H16A  single    0.970  0.020  1.090
 ZNE  C17  H17   single    0.970  0.020  1.090
 ZNE  C18  H18   single    0.970  0.020  1.090
 ZNE  C18  H18A  single    0.970  0.020  1.090
 ZNE  C18  H18B  single    0.970  0.020  1.090
 ZNE  C19  H19   single    0.930  0.020  1.080
 ZNE  C19  H19A  single    0.930  0.020  1.080
 ZNE  C20  H20   single    0.970  0.020  1.090
 ZNE  C21  H21   single    0.970  0.020  1.090
 ZNE  C21  H21A  single    0.970  0.020  1.090
 ZNE  C21  H21B  single    0.970  0.020  1.090
 ZNE  C22  H22   single    0.970  0.020  1.090
 ZNE  C22  H22A  single    0.970  0.020  1.090
 ZNE  C23  H23   single    0.970  0.020  1.090
 ZNE  C23  H23A  single    0.970  0.020  1.090
 ZNE  C24  H24   single    0.970  0.020  1.090
 ZNE  C24  H24A  single    0.970  0.020  1.090
 ZNE  C25  H25   single    0.970  0.020  1.090
 ZNE  C27  H27   single    0.930  0.020  1.080
 ZNE  C31  H31   single    0.930  0.020  1.080

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
 ZNE  H1    C1   C10   108.81  3.000
 ZNE  H1    C1   C2    108.77  3.000
 ZNE  C10   C1   C2    110.76  3.000
 ZNE  H1    C1   O1    110.68  3.000
 ZNE  C10   C1   O1    110.22  3.000
 ZNE  C2    C1   O1    107.59  3.000
 ZNE  C27   N1   C26   111.14  3.000
 ZNE  HO1   O1   C1    108.12  3.000
 ZNE  C31   S1   C26    89.22  3.000
 ZNE  H2A   C2   H2    107.15  3.000
 ZNE  H2A   C2   C3    110.46  3.000
 ZNE  H2    C2   C3    109.19  3.000
 ZNE  H2A   C2   C1    109.60  3.000
 ZNE  H2    C2   C1    108.29  3.000
 ZNE  C3    C2   C1    112.00  3.000
 ZNE  HO2   O2   C3    108.07  3.000
 ZNE  H3    C3   C4    108.29  3.000
 ZNE  H3    C3   O2    110.36  3.000
 ZNE  C4    C3   O2    111.64  3.000
 ZNE  H3    C3   C2    108.95  3.000
 ZNE  C4    C3   C2    109.96  3.000
 ZNE  O2    C3   C2    107.61  3.000
 ZNE  HO3   O3   C25   108.79  3.000
 ZNE  H4A   C4   H4    107.31  3.000
 ZNE  H4A   C4   C5    110.29  3.000
 ZNE  H4    C4   C5    109.51  3.000
 ZNE  H4A   C4   C3    110.42  3.000
 ZNE  H4    C4   C3    107.72  3.000
 ZNE  C5    C4   C3    111.46  3.000
 ZNE  C10   C5   C6    124.95  3.000
 ZNE  C10   C5   C4    113.54  3.000
 ZNE  C6    C5   C4    121.50  3.000
 ZNE  H6    C6   C7    117.16  3.000
 ZNE  H6    C6   C5    116.24  3.000
 ZNE  C7    C6   C5    126.56  3.000
 ZNE  H7    C7   C8    117.86  3.000
 ZNE  H7    C7   C6    116.01  3.000
 ZNE  C8    C7   C6    126.13  3.000
 ZNE  C14   C8   C9    111.31  3.000
 ZNE  C14   C8   C7    123.15  3.000
 ZNE  C9    C8   C7    125.54  3.000
 ZNE  H9A   C9   H9    106.13  3.000
 ZNE  H9A   C9   C11   109.70  3.000
 ZNE  H9    C9   C11   108.43  3.000
 ZNE  H9A   C9   C8    112.52  3.000
 ZNE  H9    C9   C8    107.99  3.000
 ZNE  C11   C9   C8    111.82  3.000
 ZNE  C19   C10  C5    124.19  3.000
 ZNE  C19   C10  C1    121.24  3.000
 ZNE  C5    C10  C1    114.55  3.000
 ZNE  H11A  C11  H11   106.05  3.000
 ZNE  H11A  C11  C12   109.75  3.000
 ZNE  H11   C11  C12   109.54  3.000
 ZNE  H11A  C11  C9    109.17  3.000
 ZNE  H11   C11  C9    109.13  3.000
 ZNE  C12   C11  C9    112.96  3.000
 ZNE  H12A  C12  H12   106.28  3.000
 ZNE  H12A  C12  C13   111.69  3.000
 ZNE  H12   C12  C13   108.45  3.000
 ZNE  H12A  C12  C11   108.89  3.000
 ZNE  H12   C12  C11   109.46  3.000
 ZNE  C13   C12  C11   111.89  3.000
 ZNE  C18   C13  C17   111.07  3.000
 ZNE  C18   C13  C14   110.98  3.000
 ZNE  C17   C13  C14   100.12  3.000
 ZNE  C18   C13  C12   110.94  3.000
 ZNE  C17   C13  C12   115.78  3.000
 ZNE  C14   C13  C12   107.38  3.000
 ZNE  H14   C14  C15   106.90  3.000
 ZNE  H14   C14  C13   104.99  3.000
 ZNE  C15   C14  C13   104.31  3.000
 ZNE  H14   C14  C8    106.20  3.000
 ZNE  C15   C14  C8    121.07  3.000
 ZNE  C13   C14  C8    112.24  3.000
 ZNE  H15A  C15  H15   106.61  3.000
 ZNE  H15A  C15  C16   112.74  3.000
 ZNE  H15   C15  C16   110.54  3.000
 ZNE  H15A  C15  C14   112.09  3.000
 ZNE  H15   C15  C14   111.43  3.000
 ZNE  C16   C15  C14   103.53  3.000
 ZNE  H16A  C16  H16   106.16  3.000
 ZNE  H16A  C16  C17   110.96  3.000
 ZNE  H16   C16  C17   110.42  3.000
 ZNE  H16A  C16  C15   111.28  3.000
 ZNE  H16   C16  C15   110.72  3.000
 ZNE  C17   C16  C15   107.35  3.000
 ZNE  H17   C17  C20   107.55  3.000
 ZNE  H17   C17  C16   108.32  3.000
 ZNE  C20   C17  C16   112.13  3.000
 ZNE  H17   C17  C13   105.98  3.000
 ZNE  C20   C17  C13   118.57  3.000
 ZNE  C16   C17  C13   103.77  3.000
 ZNE  H18B  C18  H18A  107.01  3.000
 ZNE  H18B  C18  H18   107.13  3.000
 ZNE  H18A  C18  H18   106.99  3.000
 ZNE  H18B  C18  C13   111.10  3.000
 ZNE  H18A  C18  C13   112.37  3.000
 ZNE  H18   C18  C13   111.94  3.000
 ZNE  H19A  C19  H19   116.81  3.000
 ZNE  H19A  C19  C10   122.02  3.000
 ZNE  H19   C19  C10   121.17  3.000
 ZNE  H20   C20  C22   107.29  3.000
 ZNE  H20   C20  C21   108.10  3.000
 ZNE  C22   C20  C21   109.73  3.000
 ZNE  H20   C20  C17   107.64  3.000
 ZNE  C22   C20  C17   110.51  3.000
 ZNE  C21   C20  C17   113.34  3.000
 ZNE  H21B  C21  H21A  107.69  3.000
 ZNE  H21B  C21  H21   106.48  3.000
 ZNE  H21A  C21  H21   107.38  3.000
 ZNE  H21B  C21  C20   112.51  3.000
 ZNE  H21A  C21  C20   111.17  3.000
 ZNE  H21   C21  C20   111.34  3.000
 ZNE  H22A  C22  H22   105.85  3.000
 ZNE  H22A  C22  C23   109.83  3.000
 ZNE  H22   C22  C23   107.66  3.000
 ZNE  H22A  C22  C20   109.00  3.000
 ZNE  H22   C22  C20   110.37  3.000
 ZNE  C23   C22  C20   113.84  3.000
 ZNE  H23A  C23  H23   106.21  3.000
 ZNE  H23A  C23  C24   109.13  3.000
 ZNE  H23   C23  C24   109.75  3.000
 ZNE  H23A  C23  C22   108.81  3.000
 ZNE  H23   C23  C22   110.61  3.000
 ZNE  C24   C23  C22   112.14  3.000
 ZNE  H24A  C24  H24   106.09  3.000
 ZNE  H24A  C24  C25   109.34  3.000
 ZNE  H24   C24  C25   108.19  3.000
 ZNE  H24A  C24  C23   110.29  3.000
 ZNE  H24   C24  C23   109.64  3.000
 ZNE  C25   C24  C23   113.02  3.000
 ZNE  H25   C25  C26   107.38  3.000
 ZNE  H25   C25  C24   108.40  3.000
 ZNE  C26   C25  C24   111.70  3.000
 ZNE  H25   C25  O3    105.86  3.000
 ZNE  C26   C25  O3    109.64  3.000
 ZNE  C24   C25  O3    113.51  3.000
 ZNE  C25   C26  S1    119.35  3.000
 ZNE  C25   C26  N1    126.12  3.000
 ZNE  S1    C26  N1    114.50  3.000
 ZNE  H27   C27  C31   124.77  3.000
 ZNE  H27   C27  N1    119.74  3.000
 ZNE  C31   C27  N1    115.50  3.000
 ZNE  H31   C31  C27   128.26  3.000
 ZNE  H31   C31  S1    122.09  3.000
 ZNE  C27   C31  S1    109.65  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
 ZNE  CONST_01  C31  S1   C26  N1      0.00   0.0  0
 ZNE  CONST_02  S1   C31  C27  N1      0.00   0.0  0
 ZNE  CONST_03  C27  N1   C26  S1      0.00   0.0  0
 ZNE  CONST_04  C31  C27  N1   C26     0.00   0.0  0
 ZNE  CONST_05  C27  C31  S1   C26     0.00   0.0  0
 ZNE  CONST_06  C27  N1   C26  C25   180.00   0.0  0
 ZNE  CONST_07  C31  S1   C26  C25   180.00   0.0  0
 ZNE  CONST_08  H31  C31  C27  N1    180.00   0.0  0
 ZNE  CONST_09  H27  C27  C31  S1    180.00   0.0  0
 ZNE  Var_01    C4   C5   C10  C1    -50.07  30.0  1
 ZNE  Var_02    C10  C5   C4   C3     52.06  30.0  1
 ZNE  Var_03    C12  C11  C9   C8     50.10  30.0  1
 ZNE  Var_04    C13  C12  C11  C9    -52.93  30.0  1
 ZNE  Var_05    C14  C8   C9   C11   -52.81  30.0  1
 ZNE  Var_06    C17  C16  C15  C14    10.71  30.0  1
 ZNE  Var_07    C7   C6   C5   C4    176.06  30.0  2
 ZNE  Var_08    C8   C7   C6   C5    174.06  30.0  2
 ZNE  Var_09    C9   C8   C7   C6     -2.53  30.0  2
 ZNE  Var_10    H19  C19  C10  C1     -0.53  30.0  2
 ZNE  Var_11    C24  C23  C22  C20  -179.12  30.0  3
 ZNE  Var_12    C25  C24  C23  C22  -173.68  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
 ZNE  chir_01  C1   O1   C2   C10  negativ
 ZNE  chir_02  C3   O2   C4   C2   positiv
 ZNE  chir_03  C13  C14  C17  C12  negativ
 ZNE  chir_04  C14  C8   C13  C15  negativ
 ZNE  chir_05  C17  C13  C16  C20  positiv
 ZNE  chir_06  C20  C22  C21  C17  negativ
 ZNE  chir_07  C25  O3   C24  C26  negativ

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
 ZNE  plan-1  N1   0.020
 ZNE  plan-1  S1   0.020
 ZNE  plan-1  C25  0.020
 ZNE  plan-1  C26  0.020
 ZNE  plan-1  C27  0.020
 ZNE  plan-1  C31  0.020
 ZNE  plan-1  H27  0.020
 ZNE  plan-1  H31  0.020

