# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 18:42:05 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
#
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
 ZF7  ZF7  "(1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid"  ligand  68  38  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZF7
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
 ZF7  N1   N  NT     0  -0.424  -30.9266  28.9930  -12.9304
 ZF7  C4   C  CR16   0  -0.287  -27.7833  28.5824  -10.1869
 ZF7  C5   C  CR16   0  -0.298  -28.8063  28.9715  -11.0003
 ZF7  C6   C  CR6    0   0.135  -28.5694  29.1541  -12.3794
 ZF7  C7   C  CH1    0  -0.107  -29.6784  29.6525  -13.2821
 ZF7  C8   C  CH3    0  -0.672  -29.7830  31.1697  -13.1185
 ZF7  C10  C  CH2    0  -0.451  -31.1848  27.3747  -14.6668
 ZF7  C13  C  CH1    0  -0.382  -33.0291  27.9641  -11.7903
 ZF7  C15  C  CH2    0  -0.414  -33.3695  28.9362  -12.9168
 ZF7  C17  C  CR16   0  -0.431  -27.3154  28.9423  -12.8943
 ZF7  C21  C  CR6    0   0.397  -23.8562  28.0600  -11.6670
 ZF7  C22  C  CH1    0  -0.019  -21.5063  27.5954  -11.2895
 ZF7  C24  C  CH2    0  -0.443  -21.1752  25.3948  -12.4964
 ZF7  C26  C  CT     0   1.044  -19.5325  25.2242  -14.3952
 ZF7  C28  C  CH2    0  -0.447  -20.2461  28.1224  -11.9558
 ZF7  C1   C  CR16   0  -0.388  -24.1615  27.8412  -10.3001
 ZF7  C11  C  CH2    0  -0.455  -31.9653  28.6451  -15.0452
 ZF7  C12  C  CH2    0  -0.413  -32.0280  26.9156  -12.2763
 ZF7  C14  C  C      0   0.424  -34.2644  27.3489  -11.1005
 ZF7  C16  C  CH1    0  -0.117  -32.1113  29.3839  -13.6992
 ZF7  C18  C  CR66   0   0.225  -26.2163  28.5608  -12.0793
 ZF7  C19  C  CR6    0  -0.405  -24.8778  28.3723  -12.5577
 ZF7  C2   C  CR16   0  -0.284  -25.4322  27.9951   -9.8407
 ZF7  C23  C  CH2    0  -0.474  -21.4606  26.0784  -11.1631
 ZF7  C25  C  CH1    0  -0.486  -19.8729  25.9257  -13.1034
 ZF7  C27  C  CH2    0  -0.450  -19.9401  27.4442  -13.2859
 ZF7  C3   C  CR66   0   0.037  -26.4826  28.3760  -10.6980
 ZF7  C9   C  CH1    0  -0.114  -30.9219  27.5438  -13.1526
 ZF7  F1   F  F      0  -0.287  -23.3963  28.3065  -14.4478
 ZF7  F2   F  F      0  -0.326  -24.9101  29.8140  -14.4222
 ZF7  F3   F  F      0  -0.327  -25.4296  27.7491  -14.7589
 ZF7  F4   F  F      0  -0.315  -19.3930  23.8991  -14.2310
 ZF7  F5   F  F      0  -0.316  -20.4705  25.3929  -15.3420
 ZF7  F6   F  F      0  -0.315  -18.3779  25.6614  -14.9236
 ZF7  O1   O  O      0  -0.604  -35.3515  27.9496  -11.2289
 ZF7  O2   O  OC    -1  -0.611  -34.0723  26.3103  -10.4334
 ZF7  O3   O  O2     0  -0.474  -22.6004  28.0037  -12.1178
 ZF7  H2   H  HCR6   0   0.254  -27.9494  28.4319   -9.1269
 ZF7  H3   H  HCR6   0   0.252  -29.7997  29.1292  -10.6020
 ZF7  H4   H  HCH1   0   0.217  -29.3663  29.4549  -14.3219
 ZF7  H5   H  HCH3   0   0.240  -28.8028  31.6279  -13.2485
 ZF7  H6   H  HCH3   0   0.238  -30.4476  31.6177  -13.8563
 ZF7  H7   H  HCH3   0   0.226  -30.1526  31.4252  -12.1242
 ZF7  H8   H  HCH2   0   0.229  -31.7293  26.4549  -14.8848
 ZF7  H9   H  HCH2   0   0.229  -30.2432  27.3201  -15.2166
 ZF7  H10  H  HCH1   0   0.221  -32.5158  28.5475  -11.0152
 ZF7  H11  H  HCH2   0   0.215  -33.8756  29.8105  -12.5048
 ZF7  H12  H  HCH2   0   0.205  -34.0825  28.4752  -13.6062
 ZF7  H13  H  HCR6   0   0.241  -27.2032  29.0931  -13.9575
 ZF7  H14  H  HCH1   0   0.263  -21.5873  28.0587  -10.3020
 ZF7  H15  H  HCH2   0   0.242  -22.0067  25.5643  -13.1852
 ZF7  H16  H  HCH2   0   0.255  -21.1152  24.3179  -12.3319
 ZF7  H17  H  HCH2   0   0.242  -19.4187  27.9506  -11.2616
 ZF7  H18  H  HCH2   0   0.254  -20.3210  29.2033  -12.0893
 ZF7  H19  H  HCR6   0   0.291  -23.3889  27.5603   -9.6005
 ZF7  H20  H  HCH2   0   0.228  -31.4004  29.2516  -15.7566
 ZF7  H21  H  HCH2   0   0.229  -32.9315  28.4374  -15.5065
 ZF7  H22  H  HCH2   0   0.205  -32.5431  26.1356  -12.8450
 ZF7  H23  H  HCH2   0   0.215  -31.5809  26.4160  -11.4159
 ZF7  H24  H  HCH1   0   0.236  -32.1457  30.4632  -13.8397
 ZF7  H25  H  HCR6   0   0.269  -25.6426  27.8328   -8.7906
 ZF7  H26  H  HCH2   0   0.259  -22.3905  25.6927  -10.7387
 ZF7  H27  H  HCH2   0   0.246  -20.6732  25.8305  -10.4452
 ZF7  H28  H  HCH1   0   0.276  -19.0549  25.7002  -12.4079
 ZF7  H29  H  HCH2   0   0.254  -18.9927  27.8296  -13.6655
 ZF7  H30  H  HCH2   0   0.242  -20.7041  27.7007  -14.0224
 ZF7  H31  H  HCH1   0   0.239  -29.9559  27.1187  -12.8759
 ZF7  C20  C  CT     0   1.064  -24.6341  28.5558  -14.0285

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
 ZF7  F6   C26  single    1.343  0.020  1.343
 ZF7  C11  C10  single    1.538  0.020  1.538
 ZF7  C11  C16  single    1.542  0.020  1.542
 ZF7  F5   C26  single    1.343  0.020  1.343
 ZF7  C10  C9   single    1.546  0.020  1.546
 ZF7  F2   C20  single    1.347  0.020  1.347
 ZF7  F3   C20  single    1.348  0.020  1.348
 ZF7  F1   C20  single    1.330  0.020  1.330
 ZF7  C26  F4   single    1.343  0.020  1.343
 ZF7  C26  C25  single    1.509  0.020  1.509
 ZF7  C20  C19  single    1.502  0.020  1.502
 ZF7  C27  C25  single    1.531  0.020  1.531
 ZF7  C27  C28  single    1.524  0.020  1.524
 ZF7  C16  C15  single    1.548  0.020  1.548
 ZF7  C16  N1   single    1.465  0.020  1.465
 ZF7  C9   C12  single    1.545  0.020  1.545
 ZF7  C9   N1   single    1.466  0.020  1.466
 ZF7  C15  C13  single    1.526  0.020  1.526
 ZF7  C25  C24  single    1.532  0.020  1.532
 ZF7  O1   C14  deloc     1.249  0.020  1.249
 ZF7  C12  C13  single    1.529  0.020  1.529
 ZF7  N1   C7   single    1.455  0.020  1.455
 ZF7  C28  C22  single    1.520  0.020  1.520
 ZF7  C7   C8   single    1.530  0.020  1.530
 ZF7  C7   C6   single    1.514  0.020  1.514
 ZF7  C17  C6   aromatic  1.372  0.020  1.372
 ZF7  C17  C18  aromatic  1.421  0.020  1.421
 ZF7  C14  C13  single    1.543  0.020  1.543
 ZF7  C14  O2   deloc     1.249  0.020  1.249
 ZF7  C19  C18  aromatic  1.434  0.020  1.434
 ZF7  C19  C21  aromatic  1.391  0.020  1.391
 ZF7  O3   C21  single    1.335  0.020  1.335
 ZF7  O3   C22  single    1.432  0.020  1.432
 ZF7  C24  C23  single    1.525  0.020  1.525
 ZF7  C6   C5   aromatic  1.411  0.020  1.411
 ZF7  C18  C3   aromatic  1.419  0.020  1.419
 ZF7  C21  C1   aromatic  1.418  0.020  1.418
 ZF7  C22  C23  single    1.523  0.020  1.523
 ZF7  C5   C4   aromatic  1.364  0.020  1.364
 ZF7  C3   C4   aromatic  1.413  0.020  1.413
 ZF7  C3   C2   aromatic  1.408  0.020  1.408
 ZF7  C1   C2   aromatic  1.360  0.020  1.360
 ZF7  C4   H2   single    0.930  0.020  1.080
 ZF7  C5   H3   single    0.930  0.020  1.080
 ZF7  C7   H4   single    0.970  0.020  1.090
 ZF7  C8   H5   single    0.970  0.020  1.090
 ZF7  C8   H6   single    0.970  0.020  1.090
 ZF7  C8   H7   single    0.970  0.020  1.090
 ZF7  C10  H8   single    0.970  0.020  1.090
 ZF7  C10  H9   single    0.970  0.020  1.090
 ZF7  C13  H10  single    0.970  0.020  1.090
 ZF7  C15  H11  single    0.970  0.020  1.090
 ZF7  C15  H12  single    0.970  0.020  1.090
 ZF7  C17  H13  single    0.930  0.020  1.080
 ZF7  C22  H14  single    0.970  0.020  1.090
 ZF7  C24  H15  single    0.970  0.020  1.090
 ZF7  C24  H16  single    0.970  0.020  1.090
 ZF7  C28  H17  single    0.970  0.020  1.090
 ZF7  C28  H18  single    0.970  0.020  1.090
 ZF7  C1   H19  single    0.930  0.020  1.080
 ZF7  C11  H20  single    0.970  0.020  1.090
 ZF7  C11  H21  single    0.970  0.020  1.090
 ZF7  C12  H22  single    0.970  0.020  1.090
 ZF7  C12  H23  single    0.970  0.020  1.090
 ZF7  C16  H24  single    0.970  0.020  1.090
 ZF7  C2   H25  single    0.930  0.020  1.080
 ZF7  C23  H26  single    0.970  0.020  1.090
 ZF7  C23  H27  single    0.970  0.020  1.090
 ZF7  C25  H28  single    0.970  0.020  1.090
 ZF7  C27  H29  single    0.970  0.020  1.090
 ZF7  C27  H30  single    0.970  0.020  1.090
 ZF7  C9   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
 ZF7  C9   N1   C16  100.76  3.000
 ZF7  C9   N1   C7   114.12  3.000
 ZF7  C16  N1   C7   116.48  3.000
 ZF7  H2   C4   C3   118.35  3.000
 ZF7  H2   C4   C5   120.54  3.000
 ZF7  C3   C4   C5   121.10  3.000
 ZF7  H3   C5   C6   119.68  3.000
 ZF7  H3   C5   C4   120.72  3.000
 ZF7  C6   C5   C4   119.60  3.000
 ZF7  C17  C6   C7   119.76  3.000
 ZF7  C17  C6   C5   120.02  3.000
 ZF7  C7   C6   C5   120.15  3.000
 ZF7  H4   C7   C8   107.33  3.000
 ZF7  H4   C7   C6   107.20  3.000
 ZF7  C8   C7   C6   108.23  3.000
 ZF7  H4   C7   N1   112.91  3.000
 ZF7  C6   C7   N1   109.57  3.000
 ZF7  C8   C7   N1   111.42  3.000
 ZF7  H7   C8   H6   108.31  3.000
 ZF7  H7   C8   H5   108.36  3.000
 ZF7  H6   C8   H5   107.16  3.000
 ZF7  H7   C8   C7   110.67  3.000
 ZF7  H6   C8   C7   112.16  3.000
 ZF7  H5   C8   C7   110.05  3.000
 ZF7  H9   C10  H8   106.72  3.000
 ZF7  H9   C10  C9   110.61  3.000
 ZF7  H8   C10  C9   111.89  3.000
 ZF7  H9   C10  C11  110.80  3.000
 ZF7  H8   C10  C11  113.20  3.000
 ZF7  C9   C10  C11  103.70  3.000
 ZF7  H10  C13  C14  105.70  3.000
 ZF7  H10  C13  C12  106.42  3.000
 ZF7  C14  C13  C12  113.14  3.000
 ZF7  H10  C13  C15  106.68  3.000
 ZF7  C14  C13  C15  113.91  3.000
 ZF7  C12  C13  C15  110.38  3.000
 ZF7  H12  C15  H11  105.87  3.000
 ZF7  H12  C15  C16  109.47  3.000
 ZF7  H11  C15  C16  109.65  3.000
 ZF7  H12  C15  C13  110.00  3.000
 ZF7  H11  C15  C13  109.58  3.000
 ZF7  C16  C15  C13  112.09  3.000
 ZF7  H13  C17  C18  121.47  3.000
 ZF7  H13  C17  C6   116.30  3.000
 ZF7  C18  C17  C6   122.22  3.000
 ZF7  O3   C21  C19  118.95  3.000
 ZF7  O3   C21  C1   121.44  3.000
 ZF7  C19  C21  C1   119.60  3.000
 ZF7  H14  C22  O3   110.18  3.000
 ZF7  H14  C22  C23  110.44  3.000
 ZF7  O3   C22  C23  110.80  3.000
 ZF7  H14  C22  C28  108.07  3.000
 ZF7  C23  C22  C28  110.91  3.000
 ZF7  O3   C22  C28  106.33  3.000
 ZF7  H16  C24  H15  106.85  3.000
 ZF7  H16  C24  C25  110.80  3.000
 ZF7  H15  C24  C25  110.08  3.000
 ZF7  H16  C24  C23  108.71  3.000
 ZF7  H15  C24  C23  109.82  3.000
 ZF7  C25  C24  C23  110.50  3.000
 ZF7  F6   C26  F5   106.39  3.000
 ZF7  F5   C26  F4   106.42  3.000
 ZF7  F6   C26  F4   106.27  3.000
 ZF7  F4   C26  C25  112.19  3.000
 ZF7  F5   C26  C25  112.80  3.000
 ZF7  F6   C26  C25  112.30  3.000
 ZF7  H18  C28  H17  106.56  3.000
 ZF7  H18  C28  C27  110.34  3.000
 ZF7  H17  C28  C27  109.40  3.000
 ZF7  H18  C28  C22  109.88  3.000
 ZF7  H17  C28  C22  107.13  3.000
 ZF7  C27  C28  C22  113.25  3.000
 ZF7  H19  C1   C2   118.64  3.000
 ZF7  H19  C1   C21  120.72  3.000
 ZF7  C2   C1   C21  120.63  3.000
 ZF7  H21  C11  H20  106.76  3.000
 ZF7  H21  C11  C16  112.12  3.000
 ZF7  H20  C11  C16  110.58  3.000
 ZF7  H21  C11  C10  113.34  3.000
 ZF7  H20  C11  C10  110.87  3.000
 ZF7  C16  C11  C10  103.24  3.000
 ZF7  H23  C12  H22  106.05  3.000
 ZF7  H23  C12  C9   109.89  3.000
 ZF7  H22  C12  C9   109.40  3.000
 ZF7  H23  C12  C13  109.38  3.000
 ZF7  H22  C12  C13  110.23  3.000
 ZF7  C9   C12  C13  111.73  3.000
 ZF7  O2   C14  O1   126.07  3.000
 ZF7  O2   C14  C13  116.56  3.000
 ZF7  O1   C14  C13  117.34  3.000
 ZF7  H24  C16  C11  111.42  3.000
 ZF7  H24  C16  C15  109.04  3.000
 ZF7  C11  C16  C15  112.31  3.000
 ZF7  H24  C16  N1   110.95  3.000
 ZF7  C15  C16  N1   108.35  3.000
 ZF7  C11  C16  N1   104.69  3.000
 ZF7  C3   C18  C19  118.88  3.000
 ZF7  C3   C18  C17  116.64  3.000
 ZF7  C19  C18  C17  124.48  3.000
 ZF7  C18  C19  C21  120.10  3.000
 ZF7  C21  C19  C20  122.36  3.000
 ZF7  C18  C19  C20  117.52  3.000
 ZF7  H25  C2   C3   119.06  3.000
 ZF7  H25  C2   C1   119.48  3.000
 ZF7  C3   C2   C1   121.46  3.000
 ZF7  H27  C23  H26  106.12  3.000
 ZF7  H27  C23  C24  109.72  3.000
 ZF7  H26  C23  C24  109.92  3.000
 ZF7  H27  C23  C22  107.56  3.000
 ZF7  H26  C23  C22  110.99  3.000
 ZF7  C24  C23  C22  112.30  3.000
 ZF7  H28  C25  C27  108.19  3.000
 ZF7  H28  C25  C26  106.20  3.000
 ZF7  C27  C25  C26  111.66  3.000
 ZF7  H28  C25  C24  108.14  3.000
 ZF7  C27  C25  C24  110.72  3.000
 ZF7  C26  C25  C24  111.71  3.000
 ZF7  H30  C27  H29  106.86  3.000
 ZF7  H30  C27  C25  110.13  3.000
 ZF7  H29  C27  C25  110.72  3.000
 ZF7  H30  C27  C28  110.10  3.000
 ZF7  H29  C27  C28  108.72  3.000
 ZF7  C25  C27  C28  110.25  3.000
 ZF7  C2   C3   C18  119.20  3.000
 ZF7  C2   C3   C4   120.40  3.000
 ZF7  C18  C3   C4   120.40  3.000
 ZF7  H31  C9   C12  109.37  3.000
 ZF7  H31  C9   C10  110.87  3.000
 ZF7  C12  C9   C10  112.91  3.000
 ZF7  H31  C9   N1   110.46  3.000
 ZF7  C12  C9   N1   108.28  3.000
 ZF7  C10  C9   N1   104.83  3.000
 ZF7  C22  O3   C21  122.37  3.000
 ZF7  F3   C20  F2   106.25  3.000
 ZF7  F3   C20  F1   105.43  3.000
 ZF7  F2   C20  F1   105.87  3.000
 ZF7  F1   C20  C19  115.89  3.000
 ZF7  F3   C20  C19  111.20  3.000
 ZF7  F2   C20  C19  111.54  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
 ZF7  CONST_01  C17  C6   C5   C4      0.00   0.0  0
 ZF7  CONST_02  C17  C18  C3   C4      0.00   0.0  0
 ZF7  CONST_03  C19  C18  C3   C4    180.00   0.0  0
 ZF7  CONST_04  C1   C2   C3   C4    180.00   0.0  0
 ZF7  CONST_05  C18  C17  C6   C5      0.00   0.0  0
 ZF7  CONST_06  C18  C3   C4   C5      0.00   0.0  0
 ZF7  CONST_07  C2   C3   C4   C5    180.00   0.0  0
 ZF7  CONST_08  C19  C18  C17  C6    180.00   0.0  0
 ZF7  CONST_09  C3   C18  C17  C6      0.00   0.0  0
 ZF7  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 ZF7  CONST_11  C21  C19  C18  C17   180.00   0.0  0
 ZF7  CONST_12  C2   C3   C18  C17   180.00   0.0  0
 ZF7  CONST_13  C3   C18  C19  C21     0.00   0.0  0
 ZF7  CONST_14  C3   C2   C1   C21     0.00   0.0  0
 ZF7  CONST_15  C18  C19  C21  C1      0.00   0.0  0
 ZF7  CONST_16  C18  C3   C2   C1      0.00   0.0  0
 ZF7  CONST_17  C2   C3   C18  C19     0.00   0.0  0
 ZF7  CONST_18  C2   C1   C21  C19     0.00   0.0  0
 ZF7  CONST_19  C7   C6   C5   C4    180.00   0.0  0
 ZF7  CONST_20  C18  C17  C6   C7    180.00   0.0  0
 ZF7  CONST_21  C20  C19  C18  C17     0.00   0.0  0
 ZF7  CONST_22  C3   C18  C19  C20   180.00   0.0  0
 ZF7  CONST_23  C1   C21  C19  C20   180.00   0.0  0
 ZF7  CONST_24  O3   C21  C19  C18   180.00   0.0  0
 ZF7  CONST_25  O3   C21  C1   C2    180.00   0.0  0
 ZF7  CONST_26  H25  C2   C3   C4      0.00   0.0  0
 ZF7  CONST_27  H13  C17  C6   C5    180.00   0.0  0
 ZF7  CONST_28  H2   C4   C5   C6    180.00   0.0  0
 ZF7  CONST_29  H3   C5   C6   C17   180.00   0.0  0
 ZF7  CONST_30  H25  C2   C1   C21   180.00   0.0  0
 ZF7  CONST_31  H2   C4   C3   C18   180.00   0.0  0
 ZF7  CONST_32  H25  C2   C3   C18   180.00   0.0  0
 ZF7  CONST_33  H13  C17  C18  C19     0.00   0.0  0
 ZF7  CONST_34  H19  C1   C21  C19   180.00   0.0  0
 ZF7  CONST_35  H2   C4   C3   C2      0.00   0.0  0
 ZF7  CONST_36  H13  C17  C18  C3    180.00   0.0  0
 ZF7  CONST_37  H3   C5   C4   C3    180.00   0.0  0
 ZF7  CONST_38  H19  C1   C2   C3    180.00   0.0  0
 ZF7  Var_01    C25  C27  C28  C22   -54.83  30.0  1
 ZF7  Var_02    C25  C24  C23  C22    55.93  30.0  1
 ZF7  Var_03    C9   C10  C11  C16    -1.95  30.0  3
 ZF7  Var_04    C19  C21  O3   C22  -175.37  30.0  2
 ZF7  Var_05    C1   C21  O3   C22     6.19  30.0  2
 ZF7  Var_06    H29  C27  C28  C22  -176.37  30.0  1
 ZF7  Var_07    H30  C27  C28  C22    66.89  30.0  1
 ZF7  Var_08    H15  C24  C23  C22   -65.70  30.0  1
 ZF7  Var_09    H16  C24  C23  C22   177.73  30.0  1
 ZF7  Var_10    H8   C10  C11  C16   119.52  30.0  3
 ZF7  Var_11    H9   C10  C11  C16  -120.64  30.0  3
 ZF7  Var_12    H17  C28  C27  C25    64.60  30.0  1
 ZF7  Var_13    H18  C28  C27  C25  -178.48  30.0  1
 ZF7  Var_14    H26  C23  C24  C25  -179.98  30.0  1
 ZF7  Var_15    H27  C23  C24  C25   -63.64  30.0  1
 ZF7  Var_16    H20  C11  C10  C9    116.49  30.0  3
 ZF7  Var_17    H21  C11  C10  C9   -123.47  30.0  3
 ZF7  Var_18    F2   C20  C19  C21  -116.52  30.0  2
 ZF7  Var_19    F3   C20  C19  C21   125.07  30.0  2
 ZF7  Var_20    F1   C20  C19  C21     4.70  30.0  2
 ZF7  Var_21    F2   C20  C19  C18    62.09  30.0  2
 ZF7  Var_22    F3   C20  C19  C18   -56.32  30.0  2
 ZF7  Var_23    F1   C20  C19  C18  -176.69  30.0  2

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
 ZF7  chir_01  C7   N1   C8   C6   negativ
 ZF7  chir_02  C13  C15  C12  C14  positiv
 ZF7  chir_03  C22  C28  O3   C23  negativ
 ZF7  chir_04  C16  C11  C15  N1   negativ
 ZF7  chir_05  C25  C26  C27  C24  negativ
 ZF7  chir_06  C9   C10  C12  N1   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
 ZF7  plan-1  C4   0.020
 ZF7  plan-1  C5   0.020
 ZF7  plan-1  C6   0.020
 ZF7  plan-1  C7   0.020
 ZF7  plan-1  C17  0.020
 ZF7  plan-1  C21  0.020
 ZF7  plan-1  C1   0.020
 ZF7  plan-1  C18  0.020
 ZF7  plan-1  C19  0.020
 ZF7  plan-1  C2   0.020
 ZF7  plan-1  C3   0.020
 ZF7  plan-1  O3   0.020
 ZF7  plan-1  H2   0.020
 ZF7  plan-1  H3   0.020
 ZF7  plan-1  H13  0.020
 ZF7  plan-1  H19  0.020
 ZF7  plan-1  H25  0.020
 ZF7  plan-1  C20  0.020
 ZF7  plan-2  C13  0.020
 ZF7  plan-2  C14  0.020
 ZF7  plan-2  O1   0.020
 ZF7  plan-2  O2   0.020

