# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 05:04:04 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CN1[C@@H](C[C@@H](F)C1=O)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
#
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
 Z8I  Z8I  (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one  ligand  76  47  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z8I
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
 Z8I  C1   C  CH2   0  -0.468  -23.3974   -5.2255  -26.1663
 Z8I  C2   C  CH2   0  -0.286  -23.1082   -3.7998  -25.6957
 Z8I  N3   N  NT    0  -0.471  -24.1504   -3.5157  -24.7280
 Z8I  C4   C  CH1   0  -0.051  -24.6393   -4.7224  -24.0980
 Z8I  C5   C  CT    0  -0.359  -24.4329   -5.8090  -25.1769
 Z8I  C6   C  CH2   0  -0.443  -23.9315   -5.0602  -22.7953
 Z8I  C7   C  CH2   0  -0.529  -24.4691   -6.3884  -22.2947
 Z8I  C8   C  CR6   0   0.124  -24.1468   -7.4652  -23.2866
 Z8I  C9   C  CR6   0   0.123  -24.0711   -7.1753  -24.6487
 Z8I  C10  C  CR16  0  -0.341  -23.8587   -8.7501  -22.8411
 Z8I  C11  C  CR6   0  -0.011  -23.4890   -9.7537  -23.7220
 Z8I  C12  C  CR16  0  -0.274  -23.3877   -9.4578  -25.0798
 Z8I  C13  C  CR16  0  -0.245  -23.6687   -8.1802  -25.5269
 Z8I  C14  C  CT    0  -0.004  -23.2111  -11.1367  -23.1710
 Z8I  S15  S  S     0   1.222  -26.0339   -5.9473  -26.1008
 Z8I  C16  C  CR6   0  -0.180  -27.1231   -6.7476  -24.9558
 Z8I  C17  C  CR16  0  -0.218  -27.9663   -5.9814  -24.1602
 Z8I  C18  C  CR16  0  -0.404  -28.7651   -6.6025  -23.2147
 Z8I  C19  C  CR16  0  -0.403  -27.8816   -8.7579  -23.8930
 Z8I  C20  C  CR16  0  -0.195  -27.0901   -8.1337  -24.8395
 Z8I  C21  C  CR6   0   0.559  -28.6969   -7.9777  -23.0918
 Z8I  O22  O  OS    0  -0.641  -25.8356   -6.8273  -27.2494
 Z8I  O23  O  OS    0  -0.641  -26.5204   -4.5908  -26.3454
 Z8I  C24  C  CT    0   1.006  -24.3656  -12.0993  -23.5215
 Z8I  C25  C  CT    0   1.015  -21.8112  -11.6637  -23.5642
 Z8I  F26  F  F     0  -0.343  -23.1900  -11.0996  -21.7983
 Z8I  F27  F  F     0  -0.289  -21.4810  -12.7338  -22.8493
 Z8I  F28  F  F     0  -0.287  -20.9025  -10.7221  -23.3309
 Z8I  F29  F  F     0  -0.288  -21.7422  -11.9960  -24.8511
 Z8I  F30  F  F     0  -0.289  -25.4971  -11.6119  -23.0212
 Z8I  F31  F  F     0  -0.289  -24.1838  -13.3120  -23.0068
 Z8I  F32  F  F     0  -0.283  -24.5151  -12.2278  -24.8355
 Z8I  F33  F  F     0  -0.298  -29.4480   -8.5775  -22.1672
 Z8I  C34  C  C     0   0.586  -24.5912   -2.3118  -24.3327
 Z8I  C35  C  CH1   0  -0.283  -23.9236   -1.0895  -24.9687
 Z8I  O36  O  O     0  -0.478  -25.4510   -2.1731  -23.4752
 Z8I  C37  C  CH2   0  -0.525  -22.6183   -0.7575  -24.2261
 Z8I  C38  C  CH1   0   0.106  -23.1322    0.0614  -23.0620
 Z8I  C39  C  C     0   0.494  -24.3719    0.7496  -23.6226
 Z8I  N40  N  NT    0  -0.441  -24.7258    0.0893  -24.7438
 Z8I  O41  O  O     0  -0.470  -24.9272    1.7110  -23.1318
 Z8I  F42  F  F     0  -0.359  -22.2254    0.9970  -22.6055
 Z8I  C43  C  CH2   0  -0.297  -25.9524    0.3273  -25.4710
 Z8I  C44  C  CT    0   0.200  -25.7722    1.1816  -26.7373
 Z8I  O45  O  OH1   0  -0.670  -24.8373    0.5666  -27.6116
 Z8I  C46  C  CH3   0  -0.686  -25.3241    2.5985  -26.3965
 Z8I  C47  C  CH3   0  -0.661  -27.1063    1.2129  -27.4715
 Z8I  H49  H  HCH2  0   0.285  -23.7535   -5.2325  -27.1963
 Z8I  H48  H  HCH2  0   0.291  -22.4916   -5.8276  -26.1523
 Z8I  H50  H  HCH2  0   0.265  -22.1187   -3.7408  -25.2369
 Z8I  H51  H  HCH2  0   0.278  -23.1327   -3.0999  -26.5283
 Z8I  H52  H  HCH1  0   0.293  -25.6926   -4.5855  -23.8494
 Z8I  H53  H  HCH2  0   0.248  -22.8491   -5.1209  -22.9386
 Z8I  H54  H  HCH2  0   0.266  -24.1257   -4.2667  -22.0733
 Z8I  H56  H  HCH2  0   0.261  -25.5527   -6.3194  -22.1451
 Z8I  H55  H  HCH2  0   0.273  -24.0402   -6.6395  -21.3243
 Z8I  H57  H  HCR6  0   0.271  -23.9206   -8.9378  -21.7782
 Z8I  H58  H  HCR6  0   0.272  -23.0911  -10.1966  -25.8094
 Z8I  H59  H  HCR6  0   0.274  -23.5716   -7.9777  -26.5844
 Z8I  H60  H  HCR6  0   0.299  -28.0099   -4.9059  -24.2677
 Z8I  H61  H  HCR6  0   0.297  -29.4263   -6.0241  -22.5838
 Z8I  H62  H  HCR6  0   0.296  -27.8632   -9.8332  -23.7786
 Z8I  H63  H  HCR6  0   0.302  -26.4528   -8.7348  -25.4727
 Z8I  H64  H  HCH1  0   0.303  -23.7569   -1.2382  -26.0343
 Z8I  H66  H  HCH2  0   0.287  -22.0481   -1.6365  -23.9296
 Z8I  H65  H  HCH2  0   0.290  -21.9908   -0.1369  -24.8680
 Z8I  H67  H  HCH1  0   0.251  -23.4201   -0.5651  -22.2130
 Z8I  H69  H  HCH2  0   0.254  -26.6696    0.8088  -24.8040
 Z8I  H68  H  HCH2  0   0.256  -26.3776   -0.6394  -25.7516
 Z8I  H70  H  HOH1  0   0.450  -23.9479    0.8082  -27.3326
 Z8I  H71  H  HCH3  0   0.231  -26.0359    3.0882  -25.7321
 Z8I  H73  H  HCH3  0   0.234  -24.3499    2.6066  -25.9032
 Z8I  H72  H  HCH3  0   0.238  -25.2445    3.1962  -27.3056
 Z8I  H75  H  HCH3  0   0.229  -27.8836    1.6429  -26.8391
 Z8I  H74  H  HCH3  0   0.237  -27.0373    1.8196  -28.3753
 Z8I  H76  H  HCH3  0   0.234  -27.4253    0.2092  -27.7587

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
 Z8I  O45  C44  single    1.420  0.020  1.420
 Z8I  C47  C44  single    1.523  0.020  1.523
 Z8I  O22  S15  double    1.461  0.020  1.461
 Z8I  C46  C44  single    1.525  0.020  1.525
 Z8I  C44  C43  single    1.538  0.020  1.538
 Z8I  O23  S15  double    1.462  0.020  1.462
 Z8I  C1   C2   single    1.529  0.020  1.529
 Z8I  C1   C5   single    1.546  0.020  1.546
 Z8I  S15  C5   single    1.854  0.020  1.854
 Z8I  S15  C16  single    1.771  0.020  1.771
 Z8I  C13  C12  aromatic  1.382  0.020  1.382
 Z8I  C13  C9   aromatic  1.394  0.020  1.394
 Z8I  C2   N3   single    1.450  0.020  1.450
 Z8I  F29  C25  single    1.331  0.020  1.331
 Z8I  C43  N40  single    1.446  0.020  1.446
 Z8I  C5   C9   single    1.509  0.020  1.509
 Z8I  C5   C4   single    1.545  0.020  1.545
 Z8I  C12  C11  aromatic  1.393  0.020  1.393
 Z8I  C20  C16  aromatic  1.391  0.020  1.391
 Z8I  C20  C19  aromatic  1.383  0.020  1.383
 Z8I  C16  C17  aromatic  1.390  0.020  1.390
 Z8I  C35  N40  single    1.443  0.020  1.443
 Z8I  C35  C34  single    1.531  0.020  1.531
 Z8I  C35  C37  single    1.538  0.020  1.538
 Z8I  C9   C8   aromatic  1.395  0.020  1.395
 Z8I  N3   C34  single    1.342  0.020  1.342
 Z8I  N3   C4   single    1.446  0.020  1.446
 Z8I  N40  C39  single    1.348  0.020  1.348
 Z8I  F32  C24  single    1.329  0.020  1.329
 Z8I  C34  O36  double    1.222  0.020  1.222
 Z8I  F28  C25  single    1.329  0.020  1.329
 Z8I  C25  F27  single    1.329  0.020  1.329
 Z8I  C25  C14  single    1.547  0.020  1.547
 Z8I  C4   C6   single    1.521  0.020  1.521
 Z8I  C19  C21  aromatic  1.384  0.020  1.384
 Z8I  C17  C18  aromatic  1.385  0.020  1.385
 Z8I  C37  C38  single    1.513  0.020  1.513
 Z8I  C11  C14  single    1.514  0.020  1.514
 Z8I  C11  C10  aromatic  1.386  0.020  1.386
 Z8I  C39  O41  double    1.214  0.020  1.214
 Z8I  C39  C38  single    1.525  0.020  1.525
 Z8I  C8   C10  aromatic  1.390  0.020  1.390
 Z8I  C8   C7   single    1.499  0.020  1.499
 Z8I  C14  C24  single    1.544  0.020  1.544
 Z8I  C14  F26  single    1.373  0.020  1.373
 Z8I  C24  F31  single    1.330  0.020  1.330
 Z8I  C24  F30  single    1.330  0.020  1.330
 Z8I  C21  C18  aromatic  1.382  0.020  1.382
 Z8I  C21  F33  single    1.334  0.020  1.334
 Z8I  C38  F42  single    1.381  0.020  1.381
 Z8I  C6   C7   single    1.518  0.020  1.518
 Z8I  C1   H49  single    0.970  0.020  1.090
 Z8I  C1   H48  single    0.970  0.020  1.090
 Z8I  C2   H50  single    0.970  0.020  1.090
 Z8I  C2   H51  single    0.970  0.020  1.090
 Z8I  C4   H52  single    0.970  0.020  1.090
 Z8I  C6   H53  single    0.970  0.020  1.090
 Z8I  C6   H54  single    0.970  0.020  1.090
 Z8I  C7   H56  single    0.970  0.020  1.090
 Z8I  C7   H55  single    0.970  0.020  1.090
 Z8I  C10  H57  single    0.930  0.020  1.080
 Z8I  C12  H58  single    0.930  0.020  1.080
 Z8I  C13  H59  single    0.930  0.020  1.080
 Z8I  C17  H60  single    0.930  0.020  1.080
 Z8I  C18  H61  single    0.930  0.020  1.080
 Z8I  C19  H62  single    0.930  0.020  1.080
 Z8I  C20  H63  single    0.930  0.020  1.080
 Z8I  C35  H64  single    0.970  0.020  1.090
 Z8I  C37  H66  single    0.970  0.020  1.090
 Z8I  C37  H65  single    0.970  0.020  1.090
 Z8I  C38  H67  single    0.970  0.020  1.090
 Z8I  C43  H69  single    0.970  0.020  1.090
 Z8I  C43  H68  single    0.970  0.020  1.090
 Z8I  O45  H70  single    0.850  0.020  0.980
 Z8I  C46  H71  single    0.970  0.020  1.090
 Z8I  C46  H73  single    0.970  0.020  1.090
 Z8I  C46  H72  single    0.970  0.020  1.090
 Z8I  C47  H75  single    0.970  0.020  1.090
 Z8I  C47  H74  single    0.970  0.020  1.090
 Z8I  C47  H76  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
 Z8I  H48  C1   H49  106.30  3.000
 Z8I  H48  C1   C5   109.91  3.000
 Z8I  H49  C1   C5   112.55  3.000
 Z8I  H48  C1   C2   110.77  3.000
 Z8I  H49  C1   C2   111.02  3.000
 Z8I  C5   C1   C2   106.36  3.000
 Z8I  H51  C2   H50  107.88  3.000
 Z8I  H51  C2   N3   111.63  3.000
 Z8I  H50  C2   N3   111.11  3.000
 Z8I  H51  C2   C1   111.10  3.000
 Z8I  H50  C2   C1   110.54  3.000
 Z8I  N3   C2   C1   104.60  3.000
 Z8I  C34  N3   C4   120.61  3.000
 Z8I  C4   N3   C2   111.72  3.000
 Z8I  C34  N3   C2   127.48  3.000
 Z8I  H52  C4   C6   106.38  3.000
 Z8I  H52  C4   C5   112.11  3.000
 Z8I  C6   C4   C5   112.32  3.000
 Z8I  H52  C4   N3   108.72  3.000
 Z8I  C6   C4   N3   113.65  3.000
 Z8I  C5   C4   N3   103.74  3.000
 Z8I  S15  C5   C9   108.30  3.000
 Z8I  C9   C5   C4   115.11  3.000
 Z8I  S15  C5   C4   106.57  3.000
 Z8I  C4   C5   C1   105.71  3.000
 Z8I  C9   C5   C1   113.90  3.000
 Z8I  S15  C5   C1   106.72  3.000
 Z8I  H54  C6   H53  107.67  3.000
 Z8I  H54  C6   C7   110.82  3.000
 Z8I  H53  C6   C7   110.20  3.000
 Z8I  H54  C6   C4   108.83  3.000
 Z8I  H53  C6   C4   111.15  3.000
 Z8I  C7   C6   C4   108.18  3.000
 Z8I  H55  C7   H56  106.37  3.000
 Z8I  H55  C7   C8   109.81  3.000
 Z8I  H56  C7   C8   110.37  3.000
 Z8I  H55  C7   C6   110.84  3.000
 Z8I  H56  C7   C6   109.89  3.000
 Z8I  C8   C7   C6   109.53  3.000
 Z8I  C10  C8   C9   119.59  3.000
 Z8I  C10  C8   C7   119.77  3.000
 Z8I  C9   C8   C7   120.57  3.000
 Z8I  C13  C9   C8   118.76  3.000
 Z8I  C8   C9   C5   121.14  3.000
 Z8I  C13  C9   C5   120.10  3.000
 Z8I  H57  C10  C11  120.97  3.000
 Z8I  H57  C10  C8   117.62  3.000
 Z8I  C11  C10  C8   121.40  3.000
 Z8I  C14  C11  C12  122.35  3.000
 Z8I  C14  C11  C10  118.62  3.000
 Z8I  C12  C11  C10  119.02  3.000
 Z8I  H58  C12  C13  118.01  3.000
 Z8I  H58  C12  C11  122.21  3.000
 Z8I  C13  C12  C11  119.78  3.000
 Z8I  H59  C13  C12  118.11  3.000
 Z8I  H59  C13  C9   120.48  3.000
 Z8I  C12  C13  C9   121.41  3.000
 Z8I  F26  C14  C25  104.44  3.000
 Z8I  F26  C14  C24  104.79  3.000
 Z8I  C25  C14  C24  114.00  3.000
 Z8I  F26  C14  C11  109.99  3.000
 Z8I  C24  C14  C11  110.47  3.000
 Z8I  C25  C14  C11  112.63  3.000
 Z8I  O23  S15  O22  118.21  3.000
 Z8I  O23  S15  C16  108.83  3.000
 Z8I  O22  S15  C16  108.64  3.000
 Z8I  C16  S15  C5   104.04  3.000
 Z8I  O23  S15  C5   107.56  3.000
 Z8I  O22  S15  C5   108.64  3.000
 Z8I  C20  C16  C17  121.05  3.000
 Z8I  C17  C16  S15  119.61  3.000
 Z8I  C20  C16  S15  119.31  3.000
 Z8I  H60  C17  C18  119.37  3.000
 Z8I  H60  C17  C16  121.05  3.000
 Z8I  C18  C17  C16  119.57  3.000
 Z8I  H61  C18  C21  120.69  3.000
 Z8I  H61  C18  C17  120.73  3.000
 Z8I  C21  C18  C17  118.58  3.000
 Z8I  H62  C19  C21  120.62  3.000
 Z8I  H62  C19  C20  120.76  3.000
 Z8I  C21  C19  C20  118.62  3.000
 Z8I  H63  C20  C19  119.17  3.000
 Z8I  H63  C20  C16  121.27  3.000
 Z8I  C19  C20  C16  119.56  3.000
 Z8I  F33  C21  C19  118.66  3.000
 Z8I  F33  C21  C18  118.76  3.000
 Z8I  C19  C21  C18  122.58  3.000
 Z8I  F32  C24  F31  108.06  3.000
 Z8I  F31  C24  F30  107.76  3.000
 Z8I  F32  C24  F30  108.17  3.000
 Z8I  F30  C24  C14  108.81  3.000
 Z8I  F31  C24  C14  112.24  3.000
 Z8I  F32  C24  C14  111.65  3.000
 Z8I  F29  C25  F28  108.13  3.000
 Z8I  F28  C25  F27  107.83  3.000
 Z8I  F29  C25  F27  107.83  3.000
 Z8I  F27  C25  C14  111.26  3.000
 Z8I  F28  C25  C14  109.44  3.000
 Z8I  F29  C25  C14  112.20  3.000
 Z8I  O36  C34  C35  120.50  3.000
 Z8I  O36  C34  N3   122.66  3.000
 Z8I  C35  C34  N3   116.79  3.000
 Z8I  H64  C35  N40  110.43  3.000
 Z8I  H64  C35  C37  111.84  3.000
 Z8I  N40  C35  C37  102.72  3.000
 Z8I  H64  C35  C34  111.37  3.000
 Z8I  C37  C35  C34  109.99  3.000
 Z8I  N40  C35  C34  110.18  3.000
 Z8I  H65  C37  H66  108.55  3.000
 Z8I  H65  C37  C38  109.88  3.000
 Z8I  H66  C37  C38  113.91  3.000
 Z8I  H65  C37  C35  109.07  3.000
 Z8I  H66  C37  C35  113.68  3.000
 Z8I  C38  C37  C35  101.54  3.000
 Z8I  H67  C38  F42  107.71  3.000
 Z8I  H67  C38  C39  109.27  3.000
 Z8I  F42  C38  C39  110.47  3.000
 Z8I  H67  C38  C37  112.13  3.000
 Z8I  F42  C38  C37  113.46  3.000
 Z8I  C39  C38  C37  103.74  3.000
 Z8I  O41  C39  N40  127.16  3.000
 Z8I  O41  C39  C38  125.50  3.000
 Z8I  N40  C39  C38  107.34  3.000
 Z8I  C43  N40  C39  124.08  3.000
 Z8I  C39  N40  C35  112.56  3.000
 Z8I  C43  N40  C35  121.84  3.000
 Z8I  H68  C43  H69  106.95  3.000
 Z8I  H68  C43  C44  109.00  3.000
 Z8I  H69  C43  C44  109.58  3.000
 Z8I  H68  C43  N40  108.28  3.000
 Z8I  H69  C43  N40  108.82  3.000
 Z8I  C44  C43  N40  113.97  3.000
 Z8I  C47  C44  C46  110.25  3.000
 Z8I  C46  C44  O45  110.28  3.000
 Z8I  C47  C44  O45  106.78  3.000
 Z8I  C46  C44  C43  111.51  3.000
 Z8I  C47  C44  C43  107.80  3.000
 Z8I  O45  C44  C43  110.08  3.000
 Z8I  H70  O45  C44  108.72  3.000
 Z8I  H72  C46  H73  107.89  3.000
 Z8I  H72  C46  H71  108.02  3.000
 Z8I  H73  C46  H71  107.69  3.000
 Z8I  H72  C46  C44  110.14  3.000
 Z8I  H73  C46  C44  111.72  3.000
 Z8I  H71  C46  C44  111.22  3.000
 Z8I  H76  C47  H74  108.17  3.000
 Z8I  H76  C47  H75  107.87  3.000
 Z8I  H74  C47  H75  107.83  3.000
 Z8I  H76  C47  C44  111.34  3.000
 Z8I  H74  C47  C44  110.82  3.000
 Z8I  H75  C47  C44  110.67  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
 Z8I  CONST_01  C12  C13  C9   C8      0.00   0.0  0
 Z8I  CONST_02  C12  C11  C10  C8      0.00   0.0  0
 Z8I  CONST_03  C11  C12  C13  C9      0.00   0.0  0
 Z8I  CONST_04  C11  C10  C8   C9      0.00   0.0  0
 Z8I  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 Z8I  CONST_06  C13  C9   C8   C10     0.00   0.0  0
 Z8I  CONST_07  C21  C19  C20  C16     0.00   0.0  0
 Z8I  CONST_08  C21  C18  C17  C16     0.00   0.0  0
 Z8I  CONST_09  C19  C20  C16  C17     0.00   0.0  0
 Z8I  CONST_10  C19  C21  C18  C17     0.00   0.0  0
 Z8I  CONST_11  C20  C16  C17  C18     0.00   0.0  0
 Z8I  CONST_12  C20  C19  C21  C18     0.00   0.0  0
 Z8I  CONST_13  C38  C39  N40  C35     0.00   0.0  0
 Z8I  CONST_14  C14  C11  C10  C8    180.00   0.0  0
 Z8I  CONST_15  C14  C11  C12  C13   180.00   0.0  0
 Z8I  CONST_16  C19  C20  C16  S15   180.00   0.0  0
 Z8I  CONST_17  C18  C17  C16  S15   180.00   0.0  0
 Z8I  CONST_18  F33  C21  C18  C17   180.00   0.0  0
 Z8I  CONST_19  F33  C21  C19  C20   180.00   0.0  0
 Z8I  CONST_20  C35  C34  N3   C2      0.00   0.0  0
 Z8I  CONST_21  C35  C34  N3   C4    180.00   0.0  0
 Z8I  CONST_22  O41  C39  N40  C35   180.00   0.0  0
 Z8I  CONST_23  C43  N40  C39  C38   180.00   0.0  0
 Z8I  CONST_24  H59  C13  C9   C5      0.00   0.0  0
 Z8I  CONST_25  H57  C10  C8   C7      0.00   0.0  0
 Z8I  CONST_26  H58  C12  C13  C9    180.00   0.0  0
 Z8I  CONST_27  H62  C19  C20  C16   180.00   0.0  0
 Z8I  CONST_28  H61  C18  C17  C16   180.00   0.0  0
 Z8I  CONST_29  H63  C20  C16  C17   180.00   0.0  0
 Z8I  CONST_30  H60  C17  C16  C20   180.00   0.0  0
 Z8I  CONST_31  O36  C34  N3   C2    180.00   0.0  0
 Z8I  CONST_32  O36  C34  N3   C4      0.00   0.0  0
 Z8I  CONST_33  C43  N40  C39  O41     0.00   0.0  0
 Z8I  Var_01    C4   N3   C2   C1     26.98  30.0  1
 Z8I  Var_02    C5   C1   C2   N3    -12.89  30.0  1
 Z8I  Var_03    C8   C7   C6   C4     62.64  30.0  1
 Z8I  Var_04    C9   C8   C7   C6    -31.33  30.0  1
 Z8I  Var_05    C20  C16  S15  C5    -82.76  30.0  2
 Z8I  Var_06    C25  C14  C11  C10  -125.08  30.0  2
 Z8I  Var_07    C44  C43  N40  C35   -93.39  30.0  1
 Z8I  Var_08    F29  C25  C14  C11   -72.31  30.0  3
 Z8I  Var_09    F32  C24  C14  C11    61.07  30.0  3
 Z8I  Var_10    O45  C44  C43  N40    57.62  30.0  2
 Z8I  Var_11    H75  C47  C44  C43    59.68  30.0  3
 Z8I  Var_12    H71  C46  C44  C43   -57.86  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
 Z8I  chir_01  C4   C5   N3   C6   positiv
 Z8I  chir_02  C5   C4   C9   C1   positiv
 Z8I  chir_03  C35  N40  C34  C37  positiv
 Z8I  chir_04  C38  F42  C39  C37  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
 Z8I  plan-1  S15  0.020
 Z8I  plan-1  C16  0.020
 Z8I  plan-1  C17  0.020
 Z8I  plan-1  C18  0.020
 Z8I  plan-1  C19  0.020
 Z8I  plan-1  C20  0.020
 Z8I  plan-1  C21  0.020
 Z8I  plan-1  F33  0.020
 Z8I  plan-1  H60  0.020
 Z8I  plan-1  H61  0.020
 Z8I  plan-1  H62  0.020
 Z8I  plan-1  H63  0.020
 Z8I  plan-2  C5   0.020
 Z8I  plan-2  C7   0.020
 Z8I  plan-2  C8   0.020
 Z8I  plan-2  C9   0.020
 Z8I  plan-2  C10  0.020
 Z8I  plan-2  C11  0.020
 Z8I  plan-2  C12  0.020
 Z8I  plan-2  C13  0.020
 Z8I  plan-2  C14  0.020
 Z8I  plan-2  H57  0.020
 Z8I  plan-2  H58  0.020
 Z8I  plan-2  H59  0.020
 Z8I  plan-3  C2   0.020
 Z8I  plan-3  N3   0.020
 Z8I  plan-3  C4   0.020
 Z8I  plan-3  C34  0.020
 Z8I  plan-3  C35  0.020
 Z8I  plan-3  O36  0.020
 Z8I  plan-4  C35  0.020
 Z8I  plan-4  C38  0.020
 Z8I  plan-4  C39  0.020
 Z8I  plan-4  N40  0.020
 Z8I  plan-4  O41  0.020
 Z8I  plan-4  C43  0.020

