# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 08:35:40 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(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
 62R  62R  '4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid'  ligand  89  52  .  2022-07-23  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_62R
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
 62R  C1   C  CR6    0   0.357  -5.3414   1.7001   2.0750
 62R  C2   C  CR16   0  -0.388  -6.2646   2.1783   2.9968
 62R  C3   C  CR16   0  -0.260  -5.9911   2.1301   4.3613
 62R  C4   C  CR16   0  -0.277  -4.7921   1.6106   4.8092
 62R  C5   C  CR16   0  -0.327  -3.8547   1.1542   3.8866
 62R  C6   C  CH2    0  -0.166  -6.7513   2.2199   0.2219
 62R  C10  C  CH2    0  -0.296  -2.5565   1.7146   0.7280
 62R  C11  C  CH2    0  -0.322  -1.8643   1.0606  -0.4523
 62R  C12  C  C      0   0.595   0.3995   0.1978  -0.3926
 62R  C13  C  CT     0   0.094   1.4477  -0.8213   0.1100
 62R  C15  C  CH2    0  -0.323   3.6445   0.7848   1.2108
 62R  C22  C  CR16   0  -0.365   5.1943   5.0373  -0.0076
 62R  F5   F  F      0  -0.307  -0.3198  -7.3931   0.3928
 62R  F3   F  F      0  -0.299  -1.5579  -6.2147   1.6932
 62R  F4   F  F      0  -0.309   0.2061  -7.1976   2.4668
 62R  C30  C  CR5    0  -0.474   0.5220  -5.3271   1.1186
 62R  S    S  S2     0   0.291   2.1941  -5.2908   1.4903
 62R  C29  C  CR15   0  -0.547   2.3570  -3.7297   0.8165
 62R  C31  C  CR15   0  -0.244   0.1016  -4.1832   0.5171
 62R  C28  C  CR5    0   0.422   1.1649  -3.2528   0.3473
 62R  O5   O  O2     0  -0.515   0.9082  -2.0869  -0.2826
 62R  C17  C  CH2    0  -0.513   1.6551  -0.6797   1.6239
 62R  C16  C  CH2    0  -0.429   2.3363   0.6372   1.9634
 62R  N2   N  NT     0  -0.467   3.4187   0.6771  -0.2253
 62R  C19  C  CR6    0  -0.183   4.5905   2.7822  -0.5237
 62R  C23  C  CR6    0  -0.099   4.2184   4.1094  -0.3352
 62R  C24  C  CT     0   1.077   2.7894   4.5493  -0.4858
 62R  F2   F  F      0  -0.300   1.9386   3.6393  -0.0087
 62R  F1   F  F      0  -0.301   2.5519   5.6901   0.1684
 62R  F    F  F      0  -0.308   2.4758   4.7627  -1.7671
 62R  C21  C  CR16   0  -0.045   6.5076   4.6092   0.1082
 62R  N3   N  N      0  -0.389   6.8774   3.3493  -0.0723
 62R  C20  C  CR16   0  -0.038   5.9387   2.4669  -0.3759
 62R  C14  C  CH1    0  -0.046   2.8283  -0.6188  -0.5965
 62R  C25  C  CH2    0  -0.437   2.9025  -0.9816  -2.0862
 62R  O3   O  O      0  -0.452   0.7562   1.0984  -1.1299
 62R  N1   N  NT     0  -0.467  -0.8899   0.0802   0.0051
 62R  C33  C  CH2    0  -0.336  -1.5137  -0.9195   0.8539
 62R  C34  C  CH2    0  -0.293  -2.2121  -0.2583   2.0326
 62R  N    N  NT     0  -0.500  -3.1877   0.7030   1.5654
 62R  C    C  CR6    0   0.231  -4.1007   1.1893   2.5190
 62R  O    O  O2     0  -0.468  -5.5504   1.6746   0.7462
 62R  C7   C  CH2    0  -0.447  -6.7106   2.1088  -1.2874
 62R  C8   C  CH2    0  -0.592  -7.9859   2.6587  -1.9060
 62R  O1   O  OC    -1  -0.631  -9.0677   3.1076  -3.9633
 62R  O2   O  O      0  -0.607  -7.1650   1.9526  -4.0375
 62R  H1   H  HCR6   0   0.277  -7.2168   2.5728   2.6701
 62R  H2   H  HCR6   0   0.252  -6.7300   2.4958   5.0626
 62R  H3   H  HCR6   0   0.249  -4.5705   1.5644   5.8673
 62R  H4   H  HCR6   0   0.262  -2.9128   0.7645   4.2495
 62R  H5   H  HCH2   0   0.213  -7.6193   1.6774   0.6169
 62R  H6   H  HCH2   0   0.214  -6.8564   3.2682   0.5276
 62R  H7   H  HCH2   0   0.214  -1.8209   2.2995   1.3025
 62R  H8   H  HCH2   0   0.263  -3.3018   2.4088   0.3462
 62R  H9   H  HCH2   0   0.244  -2.6074   0.5575  -1.0796
 62R  H10  H  HCH2   0   0.273  -1.3708   1.8159  -1.0552
 62R  H11  H  HCH2   0   0.283   4.0944   1.7412   1.4585
 62R  H12  H  HCH2   0   0.249   4.3488   0.0064   1.5217
 62R  H13  H  HCR6   0   0.293   4.9615   6.0789   0.1610
 62R  H14  H  HCH2   0   0.212   3.9403  -2.8429  -1.7675
 62R  H15  H  HCH2   0   0.231   2.2358  -3.0589  -2.0923
 62R  H16  H  HCR5   0   0.325   3.3271  -3.2585   0.8101
 62R  H17  H  HCR5   0   0.296  -0.9132  -3.9947   0.1949
 62R  H18  H  HCH2   0   0.274   0.7216  -0.7602   2.1796
 62R  H19  H  HCH2   0   0.270   2.2887  -1.4943   1.9818
 62R  H20  H  HCH2   0   0.261   2.5387   0.6649   3.0351
 62R  H21  H  HCH2   0   0.241   1.6844   1.4859   1.7446
 62R  H22  H  HCR6   0   0.282   7.2866   5.3184   0.3605
 62R  H23  H  HCR6   0   0.281   6.2652   1.4415  -0.5153
 62R  H24  H  HCH1   0   0.250   3.4962  -1.3326  -0.0939
 62R  H25  H  HCH2   0   0.237   3.7703  -0.4759  -2.5074
 62R  H26  H  HCH2   0   0.238   2.0379  -0.6067  -2.6331
 62R  H27  H  HCH3   0   0.218   2.5868  -2.3643  -4.4770
 62R  H28  H  HCH3   0   0.217   4.3068  -2.1676  -4.1582
 62R  H29  H  HCH3   0   0.229   3.5672  -3.7646  -4.0537
 62R  H30  H  HCH2   0   0.258  -2.2464  -1.4765   0.2604
 62R  H31  H  HCH2   0   0.267  -0.8035  -1.6374   1.2407
 62R  H32  H  HCH2   0   0.260  -2.7138  -1.0338   2.6137
 62R  H33  H  HCH2   0   0.210  -1.4475   0.1987   2.6821
 62R  H34  H  HCH2   0   0.221  -5.8412   2.6506  -1.6686
 62R  H35  H  HCH2   0   0.221  -6.5790   1.0620  -1.5705
 62R  H36  H  HCH2   0   0.222  -8.1213   3.7074  -1.6189
 62R  H37  H  HCH2   0   0.225  -8.8537   2.1362  -1.4855
 62R  C18  C  C      0   0.535   3.6711   1.7089  -1.0573
 62R  C26  C  CH2    0  -0.435   3.1074  -2.4695  -2.3721
 62R  O4   O  O      0  -0.460   3.3308   1.8178  -2.2194
 62R  C27  C  CH3    0  -0.662   3.4097  -2.7059  -3.8461
 62R  C32  C  CT     0   1.071  -0.2906  -6.5305   1.4178
 62R  C9   C  C      0   0.417  -8.0730   2.5629  -3.4407

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
 62R  N3   C21  aromatic  1.325  0.020  1.325
 62R  N3   C20  aromatic  1.324  0.020  1.324
 62R  C21  C22  aromatic  1.386  0.020  1.386
 62R  C20  C19  aromatic  1.392  0.020  1.392
 62R  C22  C23  aromatic  1.386  0.020  1.386
 62R  C27  C26  single    1.523  0.020  1.523
 62R  C26  C25  single    1.529  0.020  1.529
 62R  C19  C23  aromatic  1.391  0.020  1.391
 62R  C19  C18  single    1.511  0.020  1.511
 62R  C23  C24  single    1.503  0.020  1.503
 62R  C18  O4   double    1.216  0.020  1.216
 62R  C18  N2   single    1.349  0.020  1.349
 62R  C25  C14  single    1.535  0.020  1.535
 62R  N2   C15  single    1.458  0.020  1.458
 62R  N2   C14  single    1.472  0.020  1.472
 62R  C24  F1   single    1.336  0.020  1.336
 62R  C24  F    single    1.336  0.020  1.336
 62R  C24  F2   single    1.334  0.020  1.334
 62R  C15  C16  single    1.516  0.020  1.516
 62R  C14  C13  single    1.564  0.020  1.564
 62R  C16  C17  single    1.521  0.020  1.521
 62R  C13  C17  single    1.535  0.020  1.535
 62R  C13  O5   single    1.431  0.020  1.431
 62R  C13  C12  single    1.546  0.020  1.546
 62R  C33  N1   single    1.452  0.020  1.452
 62R  C33  C34  single    1.521  0.020  1.521
 62R  O5   C28  single    1.350  0.020  1.350
 62R  C12  N1   single    1.355  0.020  1.355
 62R  C12  O3   double    1.217  0.020  1.217
 62R  N1   C11  single    1.456  0.020  1.456
 62R  C34  N    single    1.447  0.020  1.447
 62R  C11  C10  single    1.517  0.020  1.517
 62R  C28  C31  aromatic  1.423  0.020  1.423
 62R  C28  C29  aromatic  1.367  0.020  1.367
 62R  C31  C30  aromatic  1.359  0.020  1.359
 62R  N    C10  single    1.457  0.020  1.457
 62R  N    C    single    1.407  0.020  1.407
 62R  C8   C7   single    1.520  0.020  1.520
 62R  C8   C9   single    1.540  0.020  1.540
 62R  C7   C6   single    1.514  0.020  1.514
 62R  C29  S    aromatic  1.708  0.020  1.708
 62R  O    C6   single    1.419  0.020  1.419
 62R  O    C1   single    1.345  0.020  1.345
 62R  C    C1   aromatic  1.413  0.020  1.413
 62R  C    C5   aromatic  1.390  0.020  1.390
 62R  C30  C32  single    1.483  0.020  1.483
 62R  C30  S    aromatic  1.713  0.020  1.713
 62R  F3   C32  single    1.335  0.020  1.335
 62R  C9   O2   deloc     1.246  0.020  1.246
 62R  C9   O1   deloc     1.249  0.020  1.249
 62R  C1   C2   aromatic  1.389  0.020  1.389
 62R  C5   C4   aromatic  1.392  0.020  1.392
 62R  C32  F5   single    1.340  0.020  1.340
 62R  C32  F4   single    1.339  0.020  1.339
 62R  C2   C3   aromatic  1.392  0.020  1.392
 62R  C4   C3   aromatic  1.381  0.020  1.381
 62R  C2   H1   single    0.930  0.020  1.080
 62R  C3   H2   single    0.930  0.020  1.080
 62R  C4   H3   single    0.930  0.020  1.080
 62R  C5   H4   single    0.930  0.020  1.080
 62R  C6   H5   single    0.970  0.020  1.090
 62R  C6   H6   single    0.970  0.020  1.090
 62R  C10  H7   single    0.970  0.020  1.090
 62R  C10  H8   single    0.970  0.020  1.090
 62R  C11  H9   single    0.970  0.020  1.090
 62R  C11  H10  single    0.970  0.020  1.090
 62R  C15  H11  single    0.970  0.020  1.090
 62R  C15  H12  single    0.970  0.020  1.090
 62R  C22  H13  single    0.930  0.020  1.080
 62R  C26  H14  single    0.970  0.020  1.090
 62R  C26  H15  single    0.970  0.020  1.090
 62R  C29  H16  single    0.930  0.020  1.080
 62R  C31  H17  single    0.930  0.020  1.080
 62R  C17  H18  single    0.970  0.020  1.090
 62R  C17  H19  single    0.970  0.020  1.090
 62R  C16  H20  single    0.970  0.020  1.090
 62R  C16  H21  single    0.970  0.020  1.090
 62R  C21  H22  single    0.930  0.020  1.080
 62R  C20  H23  single    0.930  0.020  1.080
 62R  C14  H24  single    0.970  0.020  1.090
 62R  C25  H25  single    0.970  0.020  1.090
 62R  C25  H26  single    0.970  0.020  1.090
 62R  C27  H27  single    0.970  0.020  1.090
 62R  C27  H28  single    0.970  0.020  1.090
 62R  C27  H29  single    0.970  0.020  1.090
 62R  C33  H30  single    0.970  0.020  1.090
 62R  C33  H31  single    0.970  0.020  1.090
 62R  C34  H32  single    0.970  0.020  1.090
 62R  C34  H33  single    0.970  0.020  1.090
 62R  C7   H34  single    0.970  0.020  1.090
 62R  C7   H35  single    0.970  0.020  1.090
 62R  C8   H36  single    0.970  0.020  1.090
 62R  C8   H37  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
 62R  O    C1   C    116.09  3.000
 62R  C    C1   C2   119.95  3.000
 62R  O    C1   C2   123.96  3.000
 62R  H1   C2   C3   118.79  3.000
 62R  H1   C2   C1   120.68  3.000
 62R  C3   C2   C1   120.51  3.000
 62R  H2   C3   C4   120.63  3.000
 62R  H2   C3   C2   119.29  3.000
 62R  C4   C3   C2   120.08  3.000
 62R  H3   C4   C5   119.75  3.000
 62R  H3   C4   C3   120.72  3.000
 62R  C5   C4   C3   119.53  3.000
 62R  H4   C5   C    119.55  3.000
 62R  H4   C5   C4   118.81  3.000
 62R  C    C5   C4   121.64  3.000
 62R  H6   C6   H5   107.24  3.000
 62R  H6   C6   C7   110.52  3.000
 62R  H5   C6   C7   110.11  3.000
 62R  H6   C6   O    110.20  3.000
 62R  H5   C6   O    110.27  3.000
 62R  C7   C6   O    108.50  3.000
 62R  H8   C10  H7   107.56  3.000
 62R  H8   C10  N    110.36  3.000
 62R  H7   C10  N    110.99  3.000
 62R  H8   C10  C11  108.35  3.000
 62R  H7   C10  C11  109.28  3.000
 62R  N    C10  C11  110.22  3.000
 62R  H10  C11  H9   108.07  3.000
 62R  H10  C11  N1   109.81  3.000
 62R  H9   C11  N1   108.96  3.000
 62R  H10  C11  C10  109.86  3.000
 62R  H9   C11  C10  109.53  3.000
 62R  N1   C11  C10  110.57  3.000
 62R  N1   C12  O3   121.40  3.000
 62R  O3   C12  C13  119.08  3.000
 62R  N1   C12  C13  119.52  3.000
 62R  C14  C13  C17  108.33  3.000
 62R  C17  C13  O5   113.79  3.000
 62R  C14  C13  O5   108.87  3.000
 62R  O5   C13  C12  103.78  3.000
 62R  C17  C13  C12  110.58  3.000
 62R  C14  C13  C12  111.49  3.000
 62R  H12  C15  H11  107.16  3.000
 62R  H12  C15  N2   109.08  3.000
 62R  H11  C15  N2   110.73  3.000
 62R  H12  C15  C16  110.17  3.000
 62R  H11  C15  C16  109.27  3.000
 62R  N2   C15  C16  110.38  3.000
 62R  H13  C22  C21  119.26  3.000
 62R  H13  C22  C23  122.04  3.000
 62R  C21  C22  C23  118.69  3.000
 62R  C31  C30  S    112.34  3.000
 62R  S    C30  C32  120.55  3.000
 62R  C31  C30  C32  127.08  3.000
 62R  C29  S    C30   91.54  3.000
 62R  H16  C29  C28  129.05  3.000
 62R  H16  C29  S    119.17  3.000
 62R  C28  C29  S    111.78  3.000
 62R  H17  C31  C28  123.49  3.000
 62R  H17  C31  C30  124.68  3.000
 62R  C28  C31  C30  111.84  3.000
 62R  O5   C28  C31  118.58  3.000
 62R  C31  C28  C29  112.49  3.000
 62R  O5   C28  C29  128.85  3.000
 62R  C28  O5   C13  124.35  3.000
 62R  H19  C17  H18  105.94  3.000
 62R  H19  C17  C16  108.23  3.000
 62R  H18  C17  C16  109.51  3.000
 62R  H19  C17  C13  109.44  3.000
 62R  H18  C17  C13  112.37  3.000
 62R  C16  C17  C13  111.14  3.000
 62R  H21  C16  H20  106.73  3.000
 62R  H21  C16  C17  111.14  3.000
 62R  H20  C16  C17  108.92  3.000
 62R  H21  C16  C15  109.87  3.000
 62R  H20  C16  C15  108.97  3.000
 62R  C17  C16  C15  111.09  3.000
 62R  C14  N2   C18  126.36  3.000
 62R  C14  N2   C15  112.07  3.000
 62R  C18  N2   C15  121.47  3.000
 62R  C20  C19  C23  117.43  3.000
 62R  C23  C19  C18  124.25  3.000
 62R  C20  C19  C18  117.77  3.000
 62R  C24  C23  C19  121.34  3.000
 62R  C24  C23  C22  119.82  3.000
 62R  C19  C23  C22  118.84  3.000
 62R  F    C24  F1   106.94  3.000
 62R  F    C24  F2   107.59  3.000
 62R  F1   C24  F2   107.09  3.000
 62R  F2   C24  C23  111.77  3.000
 62R  F    C24  C23  111.47  3.000
 62R  F1   C24  C23  111.71  3.000
 62R  H22  C21  N3   116.96  3.000
 62R  H22  C21  C22  119.90  3.000
 62R  N3   C21  C22  123.13  3.000
 62R  C20  N3   C21  117.85  3.000
 62R  H23  C20  N3   116.49  3.000
 62R  H23  C20  C19  119.45  3.000
 62R  N3   C20  C19  124.06  3.000
 62R  H24  C14  C25  105.12  3.000
 62R  H24  C14  N2   102.28  3.000
 62R  C25  C14  N2   115.69  3.000
 62R  H24  C14  C13  104.23  3.000
 62R  N2   C14  C13  110.74  3.000
 62R  C25  C14  C13  116.78  3.000
 62R  H26  C25  H25  106.16  3.000
 62R  H26  C25  C14  111.55  3.000
 62R  H25  C25  C14  107.70  3.000
 62R  H26  C25  C26  110.33  3.000
 62R  H25  C25  C26  105.84  3.000
 62R  C14  C25  C26  114.70  3.000
 62R  C33  N1   C12  129.81  3.000
 62R  C12  N1   C11  119.10  3.000
 62R  C33  N1   C11  111.08  3.000
 62R  H31  C33  H30  107.19  3.000
 62R  H31  C33  C34  108.24  3.000
 62R  H30  C33  C34  109.50  3.000
 62R  H31  C33  N1   112.58  3.000
 62R  H30  C33  N1   108.70  3.000
 62R  C34  C33  N1   110.54  3.000
 62R  H33  C34  H32  107.44  3.000
 62R  H33  C34  N    112.49  3.000
 62R  H32  C34  N    109.52  3.000
 62R  H33  C34  C33  108.55  3.000
 62R  H32  C34  C33  108.35  3.000
 62R  N    C34  C33  110.37  3.000
 62R  C    N    C34  116.63  3.000
 62R  C    N    C10  115.51  3.000
 62R  C34  N    C10  110.77  3.000
 62R  N    C    C5   122.91  3.000
 62R  C5   C    C1   118.27  3.000
 62R  N    C    C1   118.79  3.000
 62R  C6   O    C1   119.28  3.000
 62R  H35  C7   H34  106.78  3.000
 62R  H35  C7   C8   110.01  3.000
 62R  H34  C7   C8   110.24  3.000
 62R  H35  C7   C6   109.39  3.000
 62R  H34  C7   C6   109.43  3.000
 62R  C8   C7   C6   110.89  3.000
 62R  H37  C8   H36  104.93  3.000
 62R  H37  C8   C7   109.60  3.000
 62R  H36  C8   C7   110.07  3.000
 62R  H37  C8   C9   107.92  3.000
 62R  H36  C8   C9   108.28  3.000
 62R  C7   C8   C9   115.49  3.000
 62R  O4   C18  C19  116.39  3.000
 62R  O4   C18  N2   127.27  3.000
 62R  C19  C18  N2   116.06  3.000
 62R  H15  C26  H14  106.41  3.000
 62R  H15  C26  C27  108.88  3.000
 62R  H14  C26  C27  109.30  3.000
 62R  H15  C26  C25  111.81  3.000
 62R  H14  C26  C25  109.30  3.000
 62R  C27  C26  C25  111.01  3.000
 62R  H29  C27  H28  107.80  3.000
 62R  H29  C27  H27  107.62  3.000
 62R  H28  C27  H27  107.45  3.000
 62R  H29  C27  C26  111.32  3.000
 62R  H28  C27  C26  111.30  3.000
 62R  H27  C27  C26  111.16  3.000
 62R  C30  C32  F4   111.05  3.000
 62R  F4   C32  F3   107.97  3.000
 62R  C30  C32  F3   111.71  3.000
 62R  F4   C32  F5   106.66  3.000
 62R  F3   C32  F5   106.83  3.000
 62R  C30  C32  F5   112.34  3.000
 62R  O2   C9   O1   126.42  3.000
 62R  O1   C9   C8   115.78  3.000
 62R  O2   C9   C8   117.80  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
 62R  CONST_01  C4   C5   C    C1      0.00   0.0  0
 62R  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 62R  CONST_03  C5   C    C1   C2      0.00   0.0  0
 62R  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 62R  CONST_05  C    C1   C2   C3      0.00   0.0  0
 62R  CONST_06  C    C5   C4   C3      0.00   0.0  0
 62R  CONST_07  C20  N3   C21  C22     0.00   0.0  0
 62R  CONST_08  C20  C19  C23  C22     0.00   0.0  0
 62R  CONST_09  C29  C28  C31  C30     0.00   0.0  0
 62R  CONST_10  C28  C29  S    C30     0.00   0.0  0
 62R  CONST_11  C31  C28  C29  S       0.00   0.0  0
 62R  CONST_12  C28  C31  C30  S       0.00   0.0  0
 62R  CONST_13  C31  C30  S    C29     0.00   0.0  0
 62R  CONST_14  C21  N3   C20  C19     0.00   0.0  0
 62R  CONST_15  C21  C22  C23  C19     0.00   0.0  0
 62R  CONST_16  N3   C21  C22  C23     0.00   0.0  0
 62R  CONST_17  N3   C20  C19  C23     0.00   0.0  0
 62R  CONST_18  N    C    C1   C2    180.00   0.0  0
 62R  CONST_19  N    C    C5   C4    180.00   0.0  0
 62R  CONST_20  O    C1   C2   C3    180.00   0.0  0
 62R  CONST_21  O    C1   C    C5    180.00   0.0  0
 62R  CONST_22  N3   C20  C19  C18   180.00   0.0  0
 62R  CONST_23  C22  C23  C19  C18   180.00   0.0  0
 62R  CONST_24  C28  C31  C30  C32   180.00   0.0  0
 62R  CONST_25  C29  S    C30  C32   180.00   0.0  0
 62R  CONST_26  O5   C28  C31  C30   180.00   0.0  0
 62R  CONST_27  O5   C28  C29  S     180.00   0.0  0
 62R  CONST_28  C21  C22  C23  C24   180.00   0.0  0
 62R  CONST_29  C20  C19  C23  C24   180.00   0.0  0
 62R  CONST_30  O    C1   C    N       0.00   0.0  0
 62R  CONST_31  C13  C12  N1   C11   180.00   0.0  0
 62R  CONST_32  C33  N1   C12  C13     0.00   0.0  0
 62R  CONST_35  H4   C5   C    C1    180.00   0.0  0
 62R  CONST_36  H2   C3   C2   C1    180.00   0.0  0
 62R  CONST_37  H3   C4   C3   C2    180.00   0.0  0
 62R  CONST_38  H1   C2   C3   C4    180.00   0.0  0
 62R  CONST_39  H16  C29  S    C30   180.00   0.0  0
 62R  CONST_40  H17  C31  C30  S     180.00   0.0  0
 62R  CONST_41  H13  C22  C23  C19   180.00   0.0  0
 62R  CONST_42  H22  C21  C22  C23   180.00   0.0  0
 62R  CONST_43  H23  C20  C19  C23   180.00   0.0  0
 62R  CONST_44  O3   C12  N1   C11     0.00   0.0  0
 62R  CONST_45  O4   C18  N2   C15   180.00   0.0  0
 62R  CONST_46  C14  N2   C18  O4      0.00   0.0  0
 62R  CONST_47  C33  N1   C12  O3    180.00   0.0  0
 62R  Var_01    C34  N    C    C1   -156.32  30.0  2
 62R  Var_02    C33  N1   C11  C10    56.64  30.0  1
 62R  Var_03    C33  C34  N    C10   -57.89  30.0  1
 62R  Var_04    C34  C33  N1   C11   -56.46  30.0  1
 62R  Var_05    C15  C16  C17  C13   -55.43  30.0  1
 62R  Var_06    N2   C15  C16  C17    56.83  30.0  1
 62R  Var_07    C14  N2   C15  C16   -59.77  30.0  1
 62R  Var_08    N    C34  C33  N1     56.96  30.0  1
 62R  Var_09    N    C10  C11  N1    -56.92  30.0  1
 62R  Var_10    C31  C28  O5   C13   140.26  30.0  2
 62R  Var_11    C20  C19  C18  N2     70.74  30.0  2
 62R  Var_12    C    C1   O    C6   -177.50  30.0  2
 62R  Var_13    F1   C24  C23  C22   -22.25  30.0  2
 62R  Var_14    C31  C30  C32  F5     87.46  30.0  2
 62R  Var_15    C7   C6   O    C1    178.01  30.0  3
 62R  Var_16    C27  C26  C25  C14  -170.16  30.0  2
 62R  Var_17    C9   C8   C7   C6   -178.43  30.0  1
 62R  Var_18    C8   C7   C6   O     179.08  30.0  2
 62R  Var_19    O2   C9   C8   C7      5.91  30.0  3
 62R  Var_20    H27  C27  C26  C25   -60.63  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
 62R  chir_01  C13  C17  C14  C12  positiv
 62R  chir_02  C14  N2   C13  C25  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
 62R  plan-1  C30  0.020
 62R  plan-1  S    0.020
 62R  plan-1  C29  0.020
 62R  plan-1  C31  0.020
 62R  plan-1  C28  0.020
 62R  plan-1  O5   0.020
 62R  plan-1  H16  0.020
 62R  plan-1  H17  0.020
 62R  plan-1  C32  0.020
 62R  plan-2  C22  0.020
 62R  plan-2  C19  0.020
 62R  plan-2  C23  0.020
 62R  plan-2  C24  0.020
 62R  plan-2  C21  0.020
 62R  plan-2  N3   0.020
 62R  plan-2  C20  0.020
 62R  plan-2  H13  0.020
 62R  plan-2  H22  0.020
 62R  plan-2  H23  0.020
 62R  plan-2  C18  0.020
 62R  plan-3  C11  0.020
 62R  plan-3  C12  0.020
 62R  plan-3  C13  0.020
 62R  plan-3  O3   0.020
 62R  plan-3  N1   0.020
 62R  plan-3  C33  0.020
 62R  plan-4  C1   0.020
 62R  plan-4  C2   0.020
 62R  plan-4  C3   0.020
 62R  plan-4  C4   0.020
 62R  plan-4  C5   0.020
 62R  plan-4  N    0.020
 62R  plan-4  C    0.020
 62R  plan-4  O    0.020
 62R  plan-4  H1   0.020
 62R  plan-4  H2   0.020
 62R  plan-4  H3   0.020
 62R  plan-4  H4   0.020
 62R  plan-5  C15  0.020
 62R  plan-5  N2   0.020
 62R  plan-5  C19  0.020
 62R  plan-5  C14  0.020
 62R  plan-5  C18  0.020
 62R  plan-5  O4   0.020
 62R  plan-6  C8   0.020
 62R  plan-6  O1   0.020
 62R  plan-6  O2   0.020
 62R  plan-6  C9   0.020

