# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 19:39:07 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
#   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)c4ccccc4OCCO)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
 62T  62T  {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone  ligand  85  49  .  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_62T
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
 62T  C1   C  CT    0   0.098  -0.7695   0.3985   0.3550
 62T  C2   C  C     0   0.595  -0.3971  -1.0021  -0.1873
 62T  C3   C  CH2   0  -0.336   1.9106  -1.0136   0.8704
 62T  C4   C  CH2   0  -0.292   3.0476  -0.9181  -0.1343
 62T  C7   C  CR16  0  -0.276   5.8725  -2.6622  -3.3918
 62T  C8   C  CR16  0  -0.260   7.0445  -2.5742  -2.6659
 62T  C9   C  CR16  0  -0.387   6.9989  -2.3766  -1.2882
 62T  C11  C  CH2   0  -0.209   6.8102  -1.9480   1.4886
 62T  C12  C  CH2   0  -0.172   6.3844  -1.7095   2.9134
 62T  C13  C  CH2   0  -0.304   2.1901  -2.8375  -1.2930
 62T  C14  C  CH2   0  -0.328   1.0657  -2.9270  -0.2732
 62T  C15  C  CR5   0   0.418   0.6814   2.3678   0.5321
 62T  C16  C  CR15  0  -0.541  -0.0946   3.3803   1.0240
 62T  C17  C  CR5   0  -0.475   2.2996   3.8120   1.3138
 62T  C18  C  CT    0   1.072   3.6184   4.4196   1.6137
 62T  C19  C  CR15  0  -0.246   2.0714   2.6232   0.6952
 62T  C20  C  CH1   0  -0.049  -2.1242   0.9015  -0.2424
 62T  C23  C  CH3   0  -0.661  -1.8599   3.0110  -3.5244
 62T  C25  C  CR6   0  -0.181  -5.2684  -1.2748   0.0667
 62T  C26  C  CR6   0  -0.100  -5.5380  -2.6287   0.2408
 62T  C29  C  CR16  0  -0.044  -7.7517  -2.0248   0.8926
 62T  C30  C  CR16  0  -0.037  -6.3000  -0.3765   0.3268
 62T  C32  C  CH2   0  -0.431  -2.0931  -0.4739   2.3119
 62T  F5   F  F     0  -0.301  -4.7606  -4.8160   0.6171
 62T  C27  C  CT    0   1.077  -4.4953  -3.6772  -0.0297
 62T  F3   F  F     0  -0.307  -4.4249  -3.9754  -1.3301
 62T  F4   F  F     0  -0.300  -3.2821  -3.2803   0.3586
 62T  C28  C  CR16  0  -0.366  -6.8009  -3.0081   0.6680
 62T  N3   N  N     0  -0.390  -7.5109  -0.7325   0.7254
 62T  O4   O  O     0  -0.458  -3.8583  -0.9707  -1.7501
 62T  N2   N  NT    0  -0.469  -3.2311   0.0448   0.2142
 62T  C31  C  CH2   0  -0.324  -3.3640   0.0467   1.6663
 62T  C    C  CH2   0  -0.512  -0.8963   0.3604   1.8831
 62T  C21  C  CH2   0  -0.433  -2.1472   1.2710  -1.7327
 62T  O3   O  O2    0  -0.516   0.2888   1.2447  -0.1078
 62T  F2   F  F     0  -0.300   4.5074   3.5027   2.0045
 62T  F1   F  F     0  -0.307   4.1474   5.0388   0.5501
 62T  F    F  F     0  -0.308   3.5163   5.3350   2.5845
 62T  S    S  S2    0   0.295   0.8476   4.6290   1.7075
 62T  O    O  O     0  -0.448  -1.1614  -1.5680  -0.9462
 62T  N    N  NT    0  -0.463   0.7390  -1.6052   0.2455
 62T  N1   N  NT    0  -0.498   3.3544  -2.2354  -0.6735
 62T  C5   C  CR6   0   0.232   4.5727  -2.3357  -1.3674
 62T  C10  C  CR6   0   0.358   5.7784  -2.2744  -0.6329
 62T  O1   O  O2    0  -0.462   5.6501  -2.1277   0.6989
 62T  O2   O  OH1   0  -0.669   5.7775  -2.8719   3.4238
 62T  C6   C  CR16  0  -0.326   4.6485  -2.5339  -2.7408
 62T  H1   H  HCH2  0   0.256   2.2195  -1.6600   1.6970
 62T  H2   H  HCH2  0   0.262   1.7143  -0.0389   1.2958
 62T  H3   H  HCH2  0   0.216   2.7648  -0.2196  -0.9373
 62T  H4   H  HCH2  0   0.260   3.9216  -0.5071   0.3670
 62T  H5   H  HCR6  0   0.250   5.8974  -2.8169  -4.4624
 62T  H6   H  HCR6  0   0.253   8.0046  -2.6654  -3.1568
 62T  H7   H  HCR6  0   0.277   7.9272  -2.3292  -0.7348
 62T  H8   H  HCH2  0   0.229   7.3847  -1.0805   1.1460
 62T  H9   H  HCH2  0   0.228   7.4646  -2.8258   1.4269
 62T  H10  H  HCH2  0   0.206   7.2852  -1.4340   3.4768
 62T  H11  H  HCH2  0   0.206   5.7104  -0.8442   2.9469
 62T  H12  H  HCH2  0   0.257   2.4433  -3.8431  -1.6332
 62T  H13  H  HCH2  0   0.215   1.8313  -2.2718  -2.1668
 62T  H14  H  HCH2  0   0.273   0.1882  -3.3852  -0.7178
 62T  H15  H  HCH2  0   0.250   1.3860  -3.5494   0.5666
 62T  H16  H  HCR5  0   0.324  -1.1690   3.4688   1.0324
 62T  H17  H  HCR5  0   0.297   2.8499   1.9539   0.3562
 62T  H18  H  HCH1  0   0.247  -2.3189   1.8461   0.2853
 62T  H19  H  HCH2  0   0.230  -0.4999   2.6905  -1.9044
 62T  H20  H  HCH2  0   0.210  -2.0229   3.4051  -1.4223
 62T  H21  H  HCH3  0   0.218  -1.4215   2.2819  -4.2085
 62T  H22  H  HCH3  0   0.217  -2.9326   3.0452  -3.7232
 62T  H23  H  HCH3  0   0.229  -1.4451   3.9877  -3.7752
 62T  H24  H  HCR6  0   0.282  -8.7454  -2.3008   1.2240
 62T  H25  H  HCR6  0   0.282  -6.1242   0.6869   0.2009
 62T  H26  H  HCH2  0   0.261  -2.1950  -0.4170   3.3965
 62T  H27  H  HCH2  0   0.243  -1.9554  -1.5280   2.0615
 62T  H28  H  HCR6  0   0.293  -7.0639  -4.0432   0.8312
 62T  H29  H  HCH2  0   0.284  -4.2084  -0.5613   1.9759
 62T  H30  H  HCH2  0   0.249  -3.5634   1.0686   2.0051
 62T  H31  H  HCH2  0   0.280   0.0105  -0.0129   2.3572
 62T  H32  H  HCH2  0   0.267  -1.0401   1.3747   2.2618
 62T  H33  H  HCH2  0   0.240  -1.6700   0.5056  -2.3418
 62T  H34  H  HCH2  0   0.235  -3.1920   1.2984  -2.0417
 62T  H35  H  HOH1  0   0.457   5.4613  -2.6788   4.3105
 62T  H36  H  HCR6  0   0.262   3.7396  -2.5886  -3.3259
 62T  C22  C  CH2   0  -0.434  -1.5749   2.6471  -2.0725
 62T  C24  C  C     0   0.534  -4.0069  -0.7365  -0.5663

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
 62T  N3   C29  aromatic  1.325  0.020  1.325
 62T  N3   C30  aromatic  1.324  0.020  1.324
 62T  C29  C28  aromatic  1.386  0.020  1.386
 62T  C30  C25  aromatic  1.392  0.020  1.392
 62T  C28  C26  aromatic  1.386  0.020  1.386
 62T  C23  C22  single    1.524  0.020  1.524
 62T  C22  C21  single    1.529  0.020  1.529
 62T  C25  C26  aromatic  1.391  0.020  1.391
 62T  C25  C24  single    1.511  0.020  1.511
 62T  C26  C27  single    1.503  0.020  1.503
 62T  C24  O4   double    1.216  0.020  1.216
 62T  C24  N2   single    1.350  0.020  1.350
 62T  C21  C20  single    1.536  0.020  1.536
 62T  N2   C31  single    1.458  0.020  1.458
 62T  N2   C20  single    1.472  0.020  1.472
 62T  F3   C27  single    1.336  0.020  1.336
 62T  C27  F5   single    1.336  0.020  1.336
 62T  C27  F4   single    1.334  0.020  1.334
 62T  C31  C32  single    1.518  0.020  1.518
 62T  C20  C1   single    1.564  0.020  1.564
 62T  C32  C    single    1.521  0.020  1.521
 62T  C1   C    single    1.534  0.020  1.534
 62T  C1   O3   single    1.432  0.020  1.432
 62T  C1   C2   single    1.547  0.020  1.547
 62T  C14  N    single    1.457  0.020  1.457
 62T  C14  C13  single    1.521  0.020  1.521
 62T  O3   C15  single    1.351  0.020  1.351
 62T  C2   N    single    1.357  0.020  1.357
 62T  C2   O    double    1.217  0.020  1.217
 62T  N    C3   single    1.454  0.020  1.454
 62T  C3   C4   single    1.520  0.020  1.520
 62T  C13  N1   single    1.450  0.020  1.450
 62T  C15  C19  aromatic  1.423  0.020  1.423
 62T  C15  C16  aromatic  1.367  0.020  1.367
 62T  C19  C17  aromatic  1.359  0.020  1.359
 62T  N1   C4   single    1.456  0.020  1.456
 62T  N1   C5   single    1.406  0.020  1.406
 62T  C16  S    aromatic  1.707  0.020  1.707
 62T  C5   C6   aromatic  1.390  0.020  1.390
 62T  C5   C10  aromatic  1.413  0.020  1.413
 62T  C17  C18  single    1.483  0.020  1.483
 62T  C17  S    aromatic  1.712  0.020  1.712
 62T  O1   C10  single    1.346  0.020  1.346
 62T  O1   C11  single    1.415  0.020  1.415
 62T  F    C18  single    1.338  0.020  1.338
 62T  C12  C11  single    1.506  0.020  1.506
 62T  C12  O2   single    1.407  0.020  1.407
 62T  C6   C7   aromatic  1.392  0.020  1.392
 62T  C10  C9   aromatic  1.389  0.020  1.389
 62T  C18  F1   single    1.340  0.020  1.340
 62T  C18  F2   single    1.336  0.020  1.336
 62T  C7   C8   aromatic  1.381  0.020  1.381
 62T  C9   C8   aromatic  1.393  0.020  1.393
 62T  C3   H1   single    0.970  0.020  1.090
 62T  C3   H2   single    0.970  0.020  1.090
 62T  C4   H3   single    0.970  0.020  1.090
 62T  C4   H4   single    0.970  0.020  1.090
 62T  C7   H5   single    0.930  0.020  1.080
 62T  C8   H6   single    0.930  0.020  1.080
 62T  C9   H7   single    0.930  0.020  1.080
 62T  C11  H8   single    0.970  0.020  1.090
 62T  C11  H9   single    0.970  0.020  1.090
 62T  C12  H10  single    0.970  0.020  1.090
 62T  C12  H11  single    0.970  0.020  1.090
 62T  C13  H12  single    0.970  0.020  1.090
 62T  C13  H13  single    0.970  0.020  1.090
 62T  C14  H14  single    0.970  0.020  1.090
 62T  C14  H15  single    0.970  0.020  1.090
 62T  C16  H16  single    0.930  0.020  1.080
 62T  C19  H17  single    0.930  0.020  1.080
 62T  C20  H18  single    0.970  0.020  1.090
 62T  C22  H19  single    0.970  0.020  1.090
 62T  C22  H20  single    0.970  0.020  1.090
 62T  C23  H21  single    0.970  0.020  1.090
 62T  C23  H22  single    0.970  0.020  1.090
 62T  C23  H23  single    0.970  0.020  1.090
 62T  C29  H24  single    0.930  0.020  1.080
 62T  C30  H25  single    0.930  0.020  1.080
 62T  C32  H26  single    0.970  0.020  1.090
 62T  C32  H27  single    0.970  0.020  1.090
 62T  C28  H28  single    0.930  0.020  1.080
 62T  C31  H29  single    0.970  0.020  1.090
 62T  C31  H30  single    0.970  0.020  1.090
 62T  C    H31  single    0.970  0.020  1.090
 62T  C    H32  single    0.970  0.020  1.090
 62T  C21  H33  single    0.970  0.020  1.090
 62T  C21  H34  single    0.970  0.020  1.090
 62T  O2   H35  single    0.850  0.020  0.980
 62T  C6   H36  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
 62T  O3   C1   C    113.44  3.000
 62T  O3   C1   C20  109.07  3.000
 62T  C    C1   C20  108.48  3.000
 62T  O3   C1   C2   104.11  3.000
 62T  C    C1   C2   110.28  3.000
 62T  C20  C1   C2   111.45  3.000
 62T  N    C2   O    121.21  3.000
 62T  O    C2   C1   119.24  3.000
 62T  N    C2   C1   119.46  3.000
 62T  H2   C3   H1   106.66  3.000
 62T  H2   C3   N    112.93  3.000
 62T  H1   C3   N    108.18  3.000
 62T  H2   C3   C4   109.82  3.000
 62T  H1   C3   C4   108.98  3.000
 62T  N    C3   C4   110.13  3.000
 62T  H4   C4   H3   107.62  3.000
 62T  H4   C4   N1   110.06  3.000
 62T  H3   C4   N1   110.97  3.000
 62T  H4   C4   C3   108.66  3.000
 62T  H3   C4   C3   109.25  3.000
 62T  N1   C4   C3   110.21  3.000
 62T  H5   C7   C6   119.74  3.000
 62T  H5   C7   C8   120.63  3.000
 62T  C6   C7   C8   119.62  3.000
 62T  H6   C8   C9   119.33  3.000
 62T  H6   C8   C7   120.60  3.000
 62T  C9   C8   C7   120.07  3.000
 62T  H7   C9   C10  120.63  3.000
 62T  H7   C9   C8   118.96  3.000
 62T  C10  C9   C8   120.40  3.000
 62T  H9   C11  H8   107.66  3.000
 62T  H9   C11  O1   110.87  3.000
 62T  H8   C11  O1   110.86  3.000
 62T  H9   C11  C12  110.41  3.000
 62T  H8   C11  C12  108.59  3.000
 62T  O1   C11  C12  108.44  3.000
 62T  H11  C12  H10  106.88  3.000
 62T  H11  C12  O2   112.05  3.000
 62T  H10  C12  O2   112.03  3.000
 62T  H11  C12  C11  109.11  3.000
 62T  H10  C12  C11  107.06  3.000
 62T  O2   C12  C11  109.53  3.000
 62T  H13  C13  H12  107.55  3.000
 62T  H13  C13  N1   112.79  3.000
 62T  H12  C13  N1   109.24  3.000
 62T  H13  C13  C14  108.76  3.000
 62T  H12  C13  C14  109.05  3.000
 62T  N1   C13  C14  109.37  3.000
 62T  H15  C14  H14  108.13  3.000
 62T  H15  C14  N    107.98  3.000
 62T  H14  C14  N    110.34  3.000
 62T  H15  C14  C13  109.39  3.000
 62T  H14  C14  C13  110.37  3.000
 62T  N    C14  C13  110.56  3.000
 62T  O3   C15  C19  119.18  3.000
 62T  C19  C15  C16  112.36  3.000
 62T  O3   C15  C16  128.40  3.000
 62T  H16  C16  S    119.14  3.000
 62T  H16  C16  C15  128.99  3.000
 62T  S    C16  C15  111.87  3.000
 62T  S    C17  C19  112.31  3.000
 62T  S    C17  C18  120.82  3.000
 62T  C19  C17  C18  126.85  3.000
 62T  F    C18  F1   106.86  3.000
 62T  F1   C18  F2   106.66  3.000
 62T  F    C18  F2   107.95  3.000
 62T  F2   C18  C17  111.71  3.000
 62T  F1   C18  C17  112.34  3.000
 62T  F    C18  C17  111.05  3.000
 62T  H17  C19  C17  124.28  3.000
 62T  H17  C19  C15  123.81  3.000
 62T  C17  C19  C15  111.91  3.000
 62T  H18  C20  C21  104.86  3.000
 62T  H18  C20  N2   102.59  3.000
 62T  C21  C20  N2   115.45  3.000
 62T  H18  C20  C1   104.26  3.000
 62T  N2   C20  C1   110.22  3.000
 62T  C21  C20  C1   117.46  3.000
 62T  H23  C23  H22  107.69  3.000
 62T  H23  C23  H21  107.55  3.000
 62T  H22  C23  H21  107.55  3.000
 62T  H23  C23  C22  111.22  3.000
 62T  H22  C23  C22  111.40  3.000
 62T  H21  C23  C22  111.26  3.000
 62T  C30  C25  C26  117.44  3.000
 62T  C26  C25  C24  124.12  3.000
 62T  C30  C25  C24  117.85  3.000
 62T  C28  C26  C27  119.77  3.000
 62T  C27  C26  C25  121.45  3.000
 62T  C28  C26  C25  118.78  3.000
 62T  H24  C29  N3   116.99  3.000
 62T  H24  C29  C28  119.87  3.000
 62T  N3   C29  C28  123.14  3.000
 62T  H25  C30  N3   116.53  3.000
 62T  H25  C30  C25  119.38  3.000
 62T  N3   C30  C25  124.10  3.000
 62T  H27  C32  H26  106.86  3.000
 62T  H27  C32  C    111.45  3.000
 62T  H26  C32  C    108.98  3.000
 62T  H27  C32  C31  109.83  3.000
 62T  H26  C32  C31  109.08  3.000
 62T  C    C32  C31  110.54  3.000
 62T  F4   C27  F3   107.56  3.000
 62T  F4   C27  F5   107.05  3.000
 62T  F3   C27  F5   106.94  3.000
 62T  F4   C27  C26  111.76  3.000
 62T  F5   C27  C26  111.69  3.000
 62T  F3   C27  C26  111.56  3.000
 62T  H28  C28  C29  119.22  3.000
 62T  H28  C28  C26  122.05  3.000
 62T  C29  C28  C26  118.73  3.000
 62T  C30  N3   C29  117.81  3.000
 62T  C31  N2   C24  121.61  3.000
 62T  C31  N2   C20  112.13  3.000
 62T  C24  N2   C20  126.13  3.000
 62T  H30  C31  H29  107.03  3.000
 62T  H30  C31  N2   109.02  3.000
 62T  H29  C31  N2   110.74  3.000
 62T  H30  C31  C32  109.94  3.000
 62T  H29  C31  C32  109.75  3.000
 62T  N2   C31  C32  110.30  3.000
 62T  H32  C    H31  106.08  3.000
 62T  H32  C    C32  107.95  3.000
 62T  H31  C    C32  110.15  3.000
 62T  H32  C    C1   109.47  3.000
 62T  H31  C    C1   111.92  3.000
 62T  C32  C    C1   111.08  3.000
 62T  H34  C21  H33  106.21  3.000
 62T  H34  C21  C22  105.86  3.000
 62T  H33  C21  C22  110.15  3.000
 62T  H34  C21  C20  107.19  3.000
 62T  H33  C21  C20  111.55  3.000
 62T  C22  C21  C20  115.26  3.000
 62T  C15  O3   C1   123.57  3.000
 62T  C17  S    C16   91.54  3.000
 62T  C14  N    C3   109.97  3.000
 62T  C3   N    C2   129.12  3.000
 62T  C14  N    C2   118.51  3.000
 62T  C5   N1   C13  117.10  3.000
 62T  C5   N1   C4   115.47  3.000
 62T  C13  N1   C4   111.39  3.000
 62T  C6   C5   C10  118.25  3.000
 62T  C10  C5   N1   118.68  3.000
 62T  C6   C5   N1   123.04  3.000
 62T  O1   C10  C5   115.95  3.000
 62T  O1   C10  C9   123.96  3.000
 62T  C5   C10  C9   120.09  3.000
 62T  C10  O1   C11  119.20  3.000
 62T  H35  O2   C12  108.10  3.000
 62T  H36  C6   C5   119.72  3.000
 62T  H36  C6   C7   118.74  3.000
 62T  C5   C6   C7   121.54  3.000
 62T  H20  C22  H19  106.55  3.000
 62T  H20  C22  C21  109.76  3.000
 62T  H19  C22  C21  111.79  3.000
 62T  H20  C22  C23  108.91  3.000
 62T  H19  C22  C23  108.80  3.000
 62T  C21  C22  C23  110.90  3.000
 62T  N2   C24  O4   127.18  3.000
 62T  N2   C24  C25  116.36  3.000
 62T  O4   C24  C25  116.20  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
 62T  CONST_01  C10  C5   C6   C7      0.00   0.0  0
 62T  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 62T  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 62T  CONST_04  C5   C10  C9   C8      0.00   0.0  0
 62T  CONST_05  C6   C5   C10  C9      0.00   0.0  0
 62T  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 62T  CONST_07  S    C17  C19  C15     0.00   0.0  0
 62T  CONST_08  C17  S    C16  C15     0.00   0.0  0
 62T  CONST_09  C17  C19  C15  C16     0.00   0.0  0
 62T  CONST_10  C19  C17  S    C16     0.00   0.0  0
 62T  CONST_11  S    C16  C15  C19     0.00   0.0  0
 62T  CONST_12  C29  N3   C30  C25     0.00   0.0  0
 62T  CONST_13  C29  C28  C26  C25     0.00   0.0  0
 62T  CONST_14  N3   C29  C28  C26     0.00   0.0  0
 62T  CONST_15  N3   C30  C25  C26     0.00   0.0  0
 62T  CONST_16  C28  C29  N3   C30     0.00   0.0  0
 62T  CONST_17  C28  C26  C25  C30     0.00   0.0  0
 62T  CONST_18  N1   C5   C6   C7    180.00   0.0  0
 62T  CONST_19  N1   C5   C10  C9    180.00   0.0  0
 62T  CONST_20  O1   C10  C9   C8    180.00   0.0  0
 62T  CONST_21  C18  C17  C19  C15   180.00   0.0  0
 62T  CONST_22  C18  C17  S    C16   180.00   0.0  0
 62T  CONST_23  O3   C15  C19  C17   180.00   0.0  0
 62T  CONST_24  N3   C30  C25  C24   180.00   0.0  0
 62T  CONST_25  C28  C26  C25  C24   180.00   0.0  0
 62T  CONST_26  C27  C26  C28  C29   180.00   0.0  0
 62T  CONST_27  C27  C26  C25  C30   180.00   0.0  0
 62T  CONST_28  S    C16  C15  O3    180.00   0.0  0
 62T  CONST_29  O1   C10  C5   N1      0.00   0.0  0
 62T  CONST_30  C6   C5   C10  O1    180.00   0.0  0
 62T  CONST_31  C14  N    C2   C1    180.00   0.0  0
 62T  CONST_33  C25  C24  N2   C20   180.00   0.0  0
 62T  CONST_35  H7   C9   C8   C7    180.00   0.0  0
 62T  CONST_36  H36  C6   C7   C8    180.00   0.0  0
 62T  CONST_37  H5   C7   C8   C9    180.00   0.0  0
 62T  CONST_38  H17  C19  C15  C16   180.00   0.0  0
 62T  CONST_39  H16  C16  S    C17   180.00   0.0  0
 62T  CONST_40  H28  C28  C26  C25   180.00   0.0  0
 62T  CONST_41  H24  C29  C28  C26   180.00   0.0  0
 62T  CONST_42  H25  C30  C25  C26   180.00   0.0  0
 62T  CONST_43  H6   C8   C9   C10   180.00   0.0  0
 62T  CONST_45  O    C2   N    C14     0.00   0.0  0
 62T  CONST_46  O4   C24  N2   C20     0.00   0.0  0
 62T  CONST_47  C31  N2   C24  O4    180.00   0.0  0
 62T  Var_01    C31  C32  C    C1    -55.94  30.0  1
 62T  Var_02    C13  C14  N    C3    -59.13  30.0  1
 62T  Var_03    C13  N1   C4   C3     57.43  30.0  1
 62T  Var_04    C14  N    C3   C4     58.31  30.0  1
 62T  Var_05    C14  C13  N1   C4    -57.50  30.0  1
 62T  Var_06    C6   C5   N1   C4   -111.07  30.0  2
 62T  Var_07    C32  C31  N2   C20   -60.43  30.0  1
 62T  Var_08    C    C32  C31  N2     57.37  30.0  1
 62T  Var_09    N1   C13  C14  N      58.21  30.0  1
 62T  Var_10    N1   C4   C3   N     -57.26  30.0  1
 62T  Var_11    C19  C15  O3   C1    135.81  30.0  2
 62T  Var_12    N2   C24  C25  C26  -118.44  30.0  2
 62T  Var_13    C5   C10  O1   C11  -174.84  30.0  2
 62T  Var_14    F    C18  C17  C19  -159.63  30.0  2
 62T  Var_15    F3   C27  C26  C25   -82.28  30.0  2
 62T  Var_16    C23  C22  C21  C20  -170.31  30.0  2
 62T  Var_17    H8   C11  O1   C10    56.78  30.0  3
 62T  Var_18    O2   C12  C11  O1     66.13  30.0  1
 62T  Var_19    H21  C23  C22  C21   -59.57  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
 62T  chir_01  C1   C   C20  C2   positiv
 62T  chir_02  C20  N2  C1   C21  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
 62T  plan-1  C15  0.020
 62T  plan-1  C16  0.020
 62T  plan-1  C17  0.020
 62T  plan-1  C18  0.020
 62T  plan-1  C19  0.020
 62T  plan-1  O3   0.020
 62T  plan-1  S    0.020
 62T  plan-1  H16  0.020
 62T  plan-1  H17  0.020
 62T  plan-2  C25  0.020
 62T  plan-2  C26  0.020
 62T  plan-2  C29  0.020
 62T  plan-2  C30  0.020
 62T  plan-2  C27  0.020
 62T  plan-2  C28  0.020
 62T  plan-2  N3   0.020
 62T  plan-2  H24  0.020
 62T  plan-2  H25  0.020
 62T  plan-2  H28  0.020
 62T  plan-2  C24  0.020
 62T  plan-3  C1   0.020
 62T  plan-3  C2   0.020
 62T  plan-3  C3   0.020
 62T  plan-3  C14  0.020
 62T  plan-3  O    0.020
 62T  plan-3  N    0.020
 62T  plan-4  C7   0.020
 62T  plan-4  C8   0.020
 62T  plan-4  C9   0.020
 62T  plan-4  N1   0.020
 62T  plan-4  C5   0.020
 62T  plan-4  C10  0.020
 62T  plan-4  O1   0.020
 62T  plan-4  C6   0.020
 62T  plan-4  H5   0.020
 62T  plan-4  H6   0.020
 62T  plan-4  H7   0.020
 62T  plan-4  H36  0.020
 62T  plan-5  C20  0.020
 62T  plan-5  C25  0.020
 62T  plan-5  O4   0.020
 62T  plan-5  N2   0.020
 62T  plan-5  C31  0.020
 62T  plan-5  C24  0.020

