# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 19:33:20 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6
#
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
 Z7F  Z7F  'trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid'  ligand  75  44  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z7F
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
 Z7F  C1   C   C      0   0.404  -23.0120   -9.0044  -23.3854
 Z7F  C2   C   C1     0  -0.367  -22.7174   -8.6003  -24.6840
 Z7F  C3   C   C1     0  -0.258  -23.3268   -7.4687  -25.1979
 Z7F  C4   C   C      0   0.113  -24.2223   -6.7078  -24.4503
 Z7F  C5   C   C      0   0.129  -24.4874   -7.1055  -23.1337
 Z7F  C6   C   C1     0  -0.416  -23.8830   -8.2403  -22.6172
 Z7F  C7   C   CT     0  -0.404  -24.9780   -5.5626  -25.0808
 Z7F  C8   C   CH1    0  -0.030  -25.5981   -4.5428  -24.0719
 Z7F  C9   C   CH2    0  -0.445  -25.2178   -4.8196  -22.6207
 Z7F  C10  C   CH2    0  -0.524  -25.4006   -6.2848  -22.2767
 Z7F  C11  C   CH2    0  -0.420  -24.1465   -4.6959  -26.0511
 Z7F  C12  C   CH2    0  -0.300  -23.8333   -3.4628  -25.2270
 Z7F  N1   N   NT     0  -0.476  -25.0728   -3.2585  -24.5090
 Z7F  S1   S   S      0   1.226  -26.3190   -6.3157  -26.1126
 Z7F  O1   O   O2     0  -0.473  -22.4821  -10.0886  -22.7835
 Z7F  O2   O   OS     0  -0.648  -25.6650   -7.1055  -27.1542
 Z7F  O3   O   OS     0  -0.651  -27.2490   -5.2660  -26.5293
 Z7F  C13  C   CR6    0  -0.186  -27.1854   -7.4177  -25.0309
 Z7F  C14  C   CR16   0  -0.219  -28.3435   -6.9800  -24.3994
 Z7F  C15  C   CR16   0  -0.404  -28.9957   -7.8174  -23.5096
 Z7F  C16  C   CR6    0   0.561  -28.4661   -9.0731  -23.2765
 Z7F  C17  C   CR16   0  -0.401  -27.3273   -9.5315  -23.9140
 Z7F  C18  C   CR16   0  -0.192  -26.6832   -8.6952  -24.8073
 Z7F  F1   F   F      0  -0.299  -29.0770   -9.8787  -22.4057
 Z7F  C19  C   CH2    0  -0.256  -21.9913  -11.1566  -23.5729
 Z7F  C20  C   CR6    0  -0.084  -23.0374  -11.7242  -24.4982
 Z7F  C21  C   CR6    0   0.538  -22.8318  -11.8155  -25.8688
 Z7F  C22  C   CR16   0  -0.391  -23.7734  -12.2990  -26.7552
 Z7F  C23  C   CR16   0  -0.255  -24.9901  -12.7282  -26.2527
 Z7F  C24  C   CR16   0  -0.218  -25.2435  -12.6825  -24.8904
 Z7F  C25  C   CR6    0  -0.068  -24.2697  -12.1892  -24.0372
 Z7F  C26  C   C      0   0.591  -25.6500   -2.0934  -24.1383
 Z7F  O4   O   O      0  -0.494  -26.7114   -2.0853  -23.5268
 Z7F  C27  C   CH1    0  -0.405  -24.9014   -0.8171  -24.4724
 Z7F  C28  C   CH2    0  -0.402  -25.8025    0.4125  -24.4380
 Z7F  C29  C   CH2    0  -0.422  -25.0092    1.6746  -24.7599
 Z7F  C30  C   CH1    0  -0.381  -23.8307    1.8750  -23.8067
 Z7F  C31  C   CH2    0  -0.405  -22.9439    0.6344  -23.8028
 Z7F  C32  C   CH2    0  -0.430  -23.7302   -0.6343  -23.4956
 Z7F  CL1  CL  CL     0  -0.098  -24.6124  -12.1761  -22.3412
 Z7F  F2   F   F      0  -0.309  -21.6537  -11.4092  -26.3662
 Z7F  C33  C   C      0   0.427  -23.0604    3.1889  -24.0864
 Z7F  O5   O   O      0  -0.600  -21.8163    3.1588  -23.9923
 Z7F  O6   O   OC    -1  -0.611  -23.7524    4.1923  -24.3595
 Z7F  H1   H   H      0   0.277  -22.0147   -9.1352  -25.3062
 Z7F  H2   H   H      0   0.261  -23.0916   -7.1974  -26.2171
 Z7F  H3   H   H      0   0.258  -24.0973   -8.5446  -21.5991
 Z7F  H4   H   HCH1   0   0.283  -26.6870   -4.5272  -24.1431
 Z7F  H6   H   HCH2   0   0.242  -24.1740   -4.5371  -22.4571
 Z7F  H5   H   HCH2   0   0.260  -25.8292   -4.1887  -21.9758
 Z7F  H8   H   HCH2   0   0.256  -26.4433   -6.5845  -22.4234
 Z7F  H7   H   HCH2   0   0.267  -25.1808   -6.4600  -21.2229
 Z7F  H9   H   HCH2   0   0.268  -24.7275   -4.3911  -26.9234
 Z7F  H10  H   HCH2   0   0.276  -23.2522   -5.1964  -26.4091
 Z7F  H11  H   HCH2   0   0.252  -23.0028   -3.6507  -24.5382
 Z7F  H12  H   HCH2   0   0.279  -23.5677   -2.6136  -25.8510
 Z7F  H13  H   HCR6   0   0.296  -28.7423   -5.9929  -24.5886
 Z7F  H14  H   HCR6   0   0.296  -29.8973   -7.4958  -23.0057
 Z7F  H15  H   HCR6   0   0.288  -26.9490  -10.5240  -23.7115
 Z7F  H16  H   HCR6   0   0.298  -25.7943   -9.0444  -25.3154
 Z7F  H17  H   HCH2   0   0.284  -21.6798  -11.9161  -22.8549
 Z7F  H18  H   HCH2   0   0.263  -21.0999  -10.8591  -24.1278
 Z7F  H19  H   HCR6   0   0.288  -23.5550  -12.3367  -27.8140
 Z7F  H20  H   HCR6   0   0.281  -25.7460  -13.1092  -26.9256
 Z7F  H21  H   HCR6   0   0.289  -26.1872  -13.0320  -24.4947
 Z7F  H22  H   HCH1   0   0.249  -24.4863   -0.8928  -25.4839
 Z7F  H23  H   HCH2   0   0.211  -26.2531    0.5116  -23.4465
 Z7F  H24  H   HCH2   0   0.226  -26.6259    0.2981  -25.1477
 Z7F  H26  H   HCH2   0   0.199  -24.6366    1.6145  -25.7900
 Z7F  H25  H   HCH2   0   0.220  -25.6690    2.5416  -24.7207
 Z7F  H27  H   HCH1   0   0.209  -24.2540    1.9778  -22.7948
 Z7F  H29  H   HCH2   0   0.200  -22.4601    0.5264  -24.7801
 Z7F  H28  H   HCH2   0   0.218  -22.1409    0.7441  -23.0730
 Z7F  H30  H   HCH2   0   0.219  -24.1290   -0.5858  -22.4761
 Z7F  H31  H   HCH2   0   0.242  -23.0616   -1.4976  -23.5258

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
 Z7F  O2   S1   double    1.462  0.020  1.462
 Z7F  C22  C23  aromatic  1.385  0.020  1.385
 Z7F  C22  C21  aromatic  1.381  0.020  1.381
 Z7F  O3   S1   double    1.463  0.020  1.463
 Z7F  F2   C21  single    1.342  0.020  1.342
 Z7F  C23  C24  aromatic  1.386  0.020  1.386
 Z7F  S1   C7   single    1.852  0.020  1.852
 Z7F  S1   C13  single    1.771  0.020  1.771
 Z7F  C11  C12  single    1.516  0.020  1.516
 Z7F  C11  C7   single    1.544  0.020  1.544
 Z7F  C21  C20  aromatic  1.389  0.020  1.389
 Z7F  C3   C2   aromatic  1.384  0.020  1.384
 Z7F  C3   C4   aromatic  1.393  0.020  1.393
 Z7F  C12  N1   single    1.447  0.020  1.447
 Z7F  C7   C4   single    1.510  0.020  1.510
 Z7F  C7   C8   single    1.563  0.020  1.563
 Z7F  C13  C18  aromatic  1.391  0.020  1.391
 Z7F  C13  C14  aromatic  1.390  0.020  1.390
 Z7F  C24  C25  aromatic  1.386  0.020  1.386
 Z7F  C18  C17  aromatic  1.383  0.020  1.383
 Z7F  C2   C1   aromatic  1.392  0.020  1.392
 Z7F  C29  C28  single    1.525  0.020  1.525
 Z7F  C29  C30  single    1.529  0.020  1.529
 Z7F  C20  C25  aromatic  1.395  0.020  1.395
 Z7F  C20  C19  single    1.508  0.020  1.508
 Z7F  C4   C5   aromatic  1.401  0.020  1.401
 Z7F  N1   C26  single    1.352  0.020  1.352
 Z7F  N1   C8   single    1.455  0.020  1.455
 Z7F  O6   C33  deloc     1.249  0.020  1.249
 Z7F  C27  C28  single    1.525  0.020  1.525
 Z7F  C27  C26  single    1.517  0.020  1.517
 Z7F  C27  C32  single    1.536  0.020  1.536
 Z7F  C14  C15  aromatic  1.385  0.020  1.385
 Z7F  C26  O4   double    1.225  0.020  1.225
 Z7F  C25  CL1  single    1.730  0.020  1.730
 Z7F  C33  O5   deloc     1.248  0.020  1.248
 Z7F  C33  C30  single    1.549  0.020  1.549
 Z7F  C8   C9   single    1.526  0.020  1.526
 Z7F  C17  C16  aromatic  1.383  0.020  1.383
 Z7F  C30  C31  single    1.525  0.020  1.525
 Z7F  C31  C32  single    1.524  0.020  1.524
 Z7F  C19  O1   single    1.416  0.020  1.416
 Z7F  C1   O1   single    1.349  0.020  1.349
 Z7F  C1   C6   aromatic  1.390  0.020  1.390
 Z7F  C15  C16  aromatic  1.383  0.020  1.383
 Z7F  C5   C6   aromatic  1.386  0.020  1.386
 Z7F  C5   C10  single    1.497  0.020  1.497
 Z7F  C16  F1   single    1.334  0.020  1.334
 Z7F  C9   C10  single    1.516  0.020  1.516
 Z7F  C2   H1   single    0.930  0.020  1.080
 Z7F  C3   H2   single    0.930  0.020  1.080
 Z7F  C6   H3   single    0.930  0.020  1.080
 Z7F  C8   H4   single    0.970  0.020  1.090
 Z7F  C9   H6   single    0.970  0.020  1.090
 Z7F  C9   H5   single    0.970  0.020  1.090
 Z7F  C10  H8   single    0.970  0.020  1.090
 Z7F  C10  H7   single    0.970  0.020  1.090
 Z7F  C11  H9   single    0.970  0.020  1.090
 Z7F  C11  H10  single    0.970  0.020  1.090
 Z7F  C12  H11  single    0.970  0.020  1.090
 Z7F  C12  H12  single    0.970  0.020  1.090
 Z7F  C14  H13  single    0.930  0.020  1.080
 Z7F  C15  H14  single    0.930  0.020  1.080
 Z7F  C17  H15  single    0.930  0.020  1.080
 Z7F  C18  H16  single    0.930  0.020  1.080
 Z7F  C19  H17  single    0.970  0.020  1.090
 Z7F  C19  H18  single    0.970  0.020  1.090
 Z7F  C22  H19  single    0.930  0.020  1.080
 Z7F  C23  H20  single    0.930  0.020  1.080
 Z7F  C24  H21  single    0.930  0.020  1.080
 Z7F  C27  H22  single    0.970  0.020  1.090
 Z7F  C28  H23  single    0.970  0.020  1.090
 Z7F  C28  H24  single    0.970  0.020  1.090
 Z7F  C29  H26  single    0.970  0.020  1.090
 Z7F  C29  H25  single    0.970  0.020  1.090
 Z7F  C30  H27  single    0.970  0.020  1.090
 Z7F  C31  H29  single    0.970  0.020  1.090
 Z7F  C31  H28  single    0.970  0.020  1.090
 Z7F  C32  H30  single    0.970  0.020  1.090
 Z7F  C32  H31  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
 Z7F  O1   C1   C6   116.20  3.000
 Z7F  C6   C1   C2   119.25  3.000
 Z7F  O1   C1   C2   124.53  3.000
 Z7F  H1   C2   C3   118.51  3.000
 Z7F  H1   C2   C1   122.10  3.000
 Z7F  C3   C2   C1   119.38  3.000
 Z7F  H2   C3   C4   120.61  3.000
 Z7F  H2   C3   C2   117.36  3.000
 Z7F  C4   C3   C2   122.03  3.000
 Z7F  C7   C4   C5   120.87  3.000
 Z7F  C5   C4   C3   118.11  3.000
 Z7F  C7   C4   C3   120.79  3.000
 Z7F  C10  C5   C6   120.11  3.000
 Z7F  C10  C5   C4   119.85  3.000
 Z7F  C6   C5   C4   120.02  3.000
 Z7F  H3   C6   C5   119.59  3.000
 Z7F  H3   C6   C1   119.24  3.000
 Z7F  C5   C6   C1   121.16  3.000
 Z7F  S1   C7   C11  105.55  3.000
 Z7F  C11  C7   C8   104.66  3.000
 Z7F  S1   C7   C8   109.74  3.000
 Z7F  C8   C7   C4   115.08  3.000
 Z7F  C11  C7   C4   114.75  3.000
 Z7F  S1   C7   C4   106.66  3.000
 Z7F  H4   C8   N1   109.15  3.000
 Z7F  H4   C8   C9   108.27  3.000
 Z7F  N1   C8   C9   110.85  3.000
 Z7F  H4   C8   C7   111.29  3.000
 Z7F  C9   C8   C7   113.38  3.000
 Z7F  N1   C8   C7   103.82  3.000
 Z7F  H5   C9   H6   107.30  3.000
 Z7F  H5   C9   C10  110.95  3.000
 Z7F  H6   C9   C10  109.32  3.000
 Z7F  H5   C9   C8   108.54  3.000
 Z7F  H6   C9   C8   109.47  3.000
 Z7F  C10  C9   C8   111.17  3.000
 Z7F  H7   C10  H8   106.11  3.000
 Z7F  H7   C10  C9   110.50  3.000
 Z7F  H8   C10  C9   110.43  3.000
 Z7F  H7   C10  C5   110.00  3.000
 Z7F  H8   C10  C5   110.74  3.000
 Z7F  C9   C10  C5   109.04  3.000
 Z7F  H10  C11  H9   107.68  3.000
 Z7F  H10  C11  C12  112.59  3.000
 Z7F  H9   C11  C12  108.50  3.000
 Z7F  H10  C11  C7   113.09  3.000
 Z7F  H9   C11  C7   111.86  3.000
 Z7F  C12  C11  C7   103.08  3.000
 Z7F  H12  C12  H11  108.05  3.000
 Z7F  H12  C12  N1   112.58  3.000
 Z7F  H11  C12  N1   111.20  3.000
 Z7F  H12  C12  C11  111.96  3.000
 Z7F  H11  C12  C11  111.04  3.000
 Z7F  N1   C12  C11  101.98  3.000
 Z7F  C26  N1   C12  128.57  3.000
 Z7F  C26  N1   C8   121.61  3.000
 Z7F  C12  N1   C8   109.50  3.000
 Z7F  C13  S1   O3   108.03  3.000
 Z7F  C13  S1   O2   108.54  3.000
 Z7F  O3   S1   O2   117.98  3.000
 Z7F  C13  S1   C7   105.49  3.000
 Z7F  O3   S1   C7   109.10  3.000
 Z7F  O2   S1   C7   107.02  3.000
 Z7F  C19  O1   C1   119.59  3.000
 Z7F  C18  C13  C14  121.14  3.000
 Z7F  C14  C13  S1   119.30  3.000
 Z7F  C18  C13  S1   119.55  3.000
 Z7F  H13  C14  C15  119.38  3.000
 Z7F  H13  C14  C13  121.02  3.000
 Z7F  C15  C14  C13  119.60  3.000
 Z7F  H14  C15  C16  120.71  3.000
 Z7F  H14  C15  C14  120.80  3.000
 Z7F  C16  C15  C14  118.49  3.000
 Z7F  F1   C16  C17  118.53  3.000
 Z7F  F1   C16  C15  118.88  3.000
 Z7F  C17  C16  C15  122.59  3.000
 Z7F  H15  C17  C18  120.87  3.000
 Z7F  H15  C17  C16  120.39  3.000
 Z7F  C18  C17  C16  118.74  3.000
 Z7F  H16  C18  C17  119.40  3.000
 Z7F  H16  C18  C13  121.18  3.000
 Z7F  C17  C18  C13  119.42  3.000
 Z7F  H18  C19  H17  106.94  3.000
 Z7F  H18  C19  C20  110.94  3.000
 Z7F  H17  C19  C20  109.88  3.000
 Z7F  H18  C19  O1   111.16  3.000
 Z7F  H17  C19  O1   104.90  3.000
 Z7F  C20  C19  O1   112.68  3.000
 Z7F  C25  C20  C21  115.77  3.000
 Z7F  C25  C20  C19  122.38  3.000
 Z7F  C21  C20  C19  121.85  3.000
 Z7F  F2   C21  C22  117.83  3.000
 Z7F  F2   C21  C20  118.41  3.000
 Z7F  C22  C21  C20  123.76  3.000
 Z7F  H19  C22  C23  121.46  3.000
 Z7F  H19  C22  C21  120.20  3.000
 Z7F  C23  C22  C21  118.35  3.000
 Z7F  H20  C23  C24  119.68  3.000
 Z7F  H20  C23  C22  119.85  3.000
 Z7F  C24  C23  C22  120.46  3.000
 Z7F  H21  C24  C25  120.20  3.000
 Z7F  H21  C24  C23  120.56  3.000
 Z7F  C25  C24  C23  119.23  3.000
 Z7F  CL1  C25  C24  117.84  3.000
 Z7F  CL1  C25  C20  119.75  3.000
 Z7F  C24  C25  C20  122.40  3.000
 Z7F  C27  C26  O4   122.14  3.000
 Z7F  O4   C26  N1   120.83  3.000
 Z7F  C27  C26  N1   117.00  3.000
 Z7F  H22  C27  C32  107.84  3.000
 Z7F  H22  C27  C28  107.48  3.000
 Z7F  C32  C27  C28  109.89  3.000
 Z7F  H22  C27  C26  109.40  3.000
 Z7F  C32  C27  C26  109.66  3.000
 Z7F  C28  C27  C26  112.45  3.000
 Z7F  H24  C28  H23  106.72  3.000
 Z7F  H24  C28  C29  109.96  3.000
 Z7F  H23  C28  C29  109.31  3.000
 Z7F  H24  C28  C27  110.25  3.000
 Z7F  H23  C28  C27  109.70  3.000
 Z7F  C29  C28  C27  110.80  3.000
 Z7F  H25  C29  H26  106.44  3.000
 Z7F  H25  C29  C30  109.87  3.000
 Z7F  H26  C29  C30  109.32  3.000
 Z7F  H25  C29  C28  109.62  3.000
 Z7F  H26  C29  C28  109.24  3.000
 Z7F  C30  C29  C28  112.20  3.000
 Z7F  H27  C30  C33  106.13  3.000
 Z7F  H27  C30  C31  107.27  3.000
 Z7F  C33  C30  C31  113.67  3.000
 Z7F  H27  C30  C29  106.78  3.000
 Z7F  C31  C30  C29  110.07  3.000
 Z7F  C33  C30  C29  112.46  3.000
 Z7F  H28  C31  H29  106.36  3.000
 Z7F  H28  C31  C32  109.19  3.000
 Z7F  H29  C31  C32  109.00  3.000
 Z7F  H28  C31  C30  110.36  3.000
 Z7F  H29  C31  C30  109.55  3.000
 Z7F  C32  C31  C30  112.19  3.000
 Z7F  H31  C32  H30  106.46  3.000
 Z7F  H31  C32  C31  109.67  3.000
 Z7F  H30  C32  C31  109.79  3.000
 Z7F  H31  C32  C27  110.79  3.000
 Z7F  H30  C32  C27  108.63  3.000
 Z7F  C31  C32  C27  111.37  3.000
 Z7F  O6   C33  O5   126.02  3.000
 Z7F  O5   C33  C30  117.50  3.000
 Z7F  O6   C33  C30  116.46  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
 Z7F  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 Z7F  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 Z7F  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 Z7F  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 Z7F  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 Z7F  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 Z7F  CONST_07  C16  C17  C18  C13    0.00   0.0  0
 Z7F  CONST_08  C16  C15  C14  C13    0.00   0.0  0
 Z7F  CONST_09  C17  C18  C13  C14    0.00   0.0  0
 Z7F  CONST_10  C17  C16  C15  C14    0.00   0.0  0
 Z7F  CONST_11  C18  C13  C14  C15    0.00   0.0  0
 Z7F  CONST_12  C18  C17  C16  C15    0.00   0.0  0
 Z7F  CONST_13  C23  C22  C21  C20    0.00   0.0  0
 Z7F  CONST_14  C23  C24  C25  C20    0.00   0.0  0
 Z7F  CONST_15  C24  C23  C22  C21    0.00   0.0  0
 Z7F  CONST_16  C24  C25  C20  C21    0.00   0.0  0
 Z7F  CONST_17  C25  C24  C23  C22    0.00   0.0  0
 Z7F  CONST_18  C25  C20  C21  C22    0.00   0.0  0
 Z7F  CONST_19  O1   C1   C2   C3   180.00   0.0  0
 Z7F  CONST_20  O1   C1   C6   C5   180.00   0.0  0
 Z7F  CONST_21  C17  C18  C13  S1   180.00   0.0  0
 Z7F  CONST_22  C15  C14  C13  S1   180.00   0.0  0
 Z7F  CONST_23  F1   C16  C15  C14  180.00   0.0  0
 Z7F  CONST_24  F1   C16  C17  C18  180.00   0.0  0
 Z7F  CONST_25  C22  C21  C20  C19  180.00   0.0  0
 Z7F  CONST_26  C24  C25  C20  C19  180.00   0.0  0
 Z7F  CONST_27  CL1  C25  C20  C21  180.00   0.0  0
 Z7F  CONST_28  F2   C21  C22  C23  180.00   0.0  0
 Z7F  CONST_29  CL1  C25  C24  C23  180.00   0.0  0
 Z7F  CONST_30  F2   C21  C20  C25  180.00   0.0  0
 Z7F  CONST_31  C27  C26  N1   C8   180.00   0.0  0
 Z7F  CONST_32  C27  C26  N1   C12    0.00   0.0  0
 Z7F  CONST_33  H2   C3   C2   C1   180.00   0.0  0
 Z7F  CONST_34  H3   C6   C1   C2   180.00   0.0  0
 Z7F  CONST_35  H1   C2   C3   C4   180.00   0.0  0
 Z7F  CONST_36  H15  C17  C18  C13  180.00   0.0  0
 Z7F  CONST_37  H14  C15  C14  C13  180.00   0.0  0
 Z7F  CONST_38  H16  C18  C13  C14  180.00   0.0  0
 Z7F  CONST_39  H13  C14  C15  C16  180.00   0.0  0
 Z7F  CONST_40  H19  C22  C21  C20  180.00   0.0  0
 Z7F  CONST_41  H21  C24  C25  C20  180.00   0.0  0
 Z7F  CONST_42  H20  C23  C22  C21  180.00   0.0  0
 Z7F  CONST_43  O4   C26  N1   C8     0.00   0.0  0
 Z7F  CONST_44  O4   C26  N1   C12  180.00   0.0  0
 Z7F  Var_01    C9   C10  C5   C4   -34.83  30.0  1
 Z7F  Var_02    C8   C9   C10  C5    62.22  30.0  1
 Z7F  Var_03    N1   C12  C11  C7   -38.96  30.0  1
 Z7F  Var_04    C11  C12  N1   C8    40.73  30.0  1
 Z7F  Var_05    C30  C29  C28  C27  -57.11  30.0  1
 Z7F  Var_06    C30  C31  C32  C27   55.71  30.0  1
 Z7F  Var_07    C18  C13  S1   C7   -82.51  30.0  2
 Z7F  Var_08    C20  C19  O1   C1   -57.22  30.0  1
 Z7F  Var_09    C21  C20  C19  O1   124.83  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
 Z7F  chir_01  C7   C11  C4   C8   negativ
 Z7F  chir_02  C8   N1   C7   C9   negativ
 Z7F  chir_03  C27  C32  C26  C28  negativ
 Z7F  chir_04  C30  C31  C33  C29  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
 Z7F  plan-1  S1   0.020
 Z7F  plan-1  C13  0.020
 Z7F  plan-1  C14  0.020
 Z7F  plan-1  C15  0.020
 Z7F  plan-1  C16  0.020
 Z7F  plan-1  C17  0.020
 Z7F  plan-1  C18  0.020
 Z7F  plan-1  F1   0.020
 Z7F  plan-1  H13  0.020
 Z7F  plan-1  H14  0.020
 Z7F  plan-1  H15  0.020
 Z7F  plan-1  H16  0.020
 Z7F  plan-2  C19  0.020
 Z7F  plan-2  C20  0.020
 Z7F  plan-2  C21  0.020
 Z7F  plan-2  C22  0.020
 Z7F  plan-2  C23  0.020
 Z7F  plan-2  C24  0.020
 Z7F  plan-2  C25  0.020
 Z7F  plan-2  CL1  0.020
 Z7F  plan-2  F2   0.020
 Z7F  plan-2  H19  0.020
 Z7F  plan-2  H20  0.020
 Z7F  plan-2  H21  0.020
 Z7F  plan-3  C1   0.020
 Z7F  plan-3  C2   0.020
 Z7F  plan-3  C3   0.020
 Z7F  plan-3  C4   0.020
 Z7F  plan-3  C5   0.020
 Z7F  plan-3  C6   0.020
 Z7F  plan-3  C7   0.020
 Z7F  plan-3  C10  0.020
 Z7F  plan-3  O1   0.020
 Z7F  plan-3  H1   0.020
 Z7F  plan-3  H2   0.020
 Z7F  plan-3  H3   0.020
 Z7F  plan-4  C8   0.020
 Z7F  plan-4  C12  0.020
 Z7F  plan-4  N1   0.020
 Z7F  plan-4  C26  0.020
 Z7F  plan-4  O4   0.020
 Z7F  plan-4  C27  0.020
 Z7F  plan-5  C30  0.020
 Z7F  plan-5  C33  0.020
 Z7F  plan-5  O5   0.020
 Z7F  plan-5  O6   0.020

