# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 08:20:10 2021
#   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  90  52  .  2022-07-23  2022-11-17
;
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   0.363  -16.6062   5.5312  20.9327
 62R  C2   C  CR16  0  -0.387  -17.4807   5.9494  21.9280
 62R  C3   C  CR16  0  -0.258  -18.2867   5.0267  22.5891
 62R  C4   C  CR16  0  -0.277  -18.2180   3.6853  22.2642
 62R  C5   C  CR16  0  -0.310  -17.3192   3.2609  21.2898
 62R  C6   C  CH2   0  -0.198  -15.7652   7.7331  20.5664
 62R  C9   C  C     0   0.548  -12.6674   7.6111  20.6289
 62R  C10  C  CH2   0  -0.301  -14.1903   3.7985  20.0439
 62R  C11  C  CH2   0  -0.331  -13.2705   3.6517  18.8467
 62R  C12  C  C     0   0.568  -12.5993   1.5068  17.9408
 62R  C13  C  CT    0   0.098  -12.8968   0.2100  17.1492
 62R  C15  C  CH2   0  -0.324  -12.3758  -1.6755  14.9724
 62R  C22  C  CR16  0  -0.365  -15.9674  -4.1427  13.0010
 62R  F5   F  F     0  -0.307  -17.8556  -0.4789  21.5297
 62R  F3   F  F     0  -0.297  -17.9192  -2.3395  20.4559
 62R  F4   F  F     0  -0.307  -16.8966  -2.2139  22.3564
 62R  C30  C  CR5   0  -0.466  -15.8773  -1.2154  20.5123
 62R  S    S  S2    0   0.275  -14.4689  -0.8116  21.4010
 62R  C29  C  CR15  0  -0.544  -13.6051  -0.4636  19.9626
 62R  C31  C  CR15  0  -0.250  -15.6986  -1.0898  19.1724
 62R  C28  C  CR5   0   0.427  -14.3840  -0.6443  18.8542
 62R  O5   O  O2    0  -0.492  -14.1047  -0.4181  17.5606
 62R  C17  C  CH2   0  -0.463  -11.7403  -0.7897  17.2516
 62R  C16  C  CH2   0  -0.434  -12.0231  -2.0299  16.4104
 62R  N2   N  NT    0  -0.441  -13.4270  -0.6678  14.9337
 62R  C19  C  CR6   0  -0.173  -14.8820  -2.1038  13.6148
 62R  C23  C  CR6   0  -0.098  -15.7320  -3.1555  13.9435
 62R  C24  C  CT    0   1.081  -16.3878  -3.2355  15.2939
 62R  F2   F  F     0  -0.305  -15.5573  -2.8357  16.2623
 62R  F1   F  F     0  -0.306  -17.4788  -2.4688  15.3606
 62R  F    F  F     0  -0.297  -16.7643  -4.4809  15.5897
 62R  C21  C  CR16  0  -0.040  -15.3542  -4.0381  11.7613
 62R  N3   N  N     0  -0.388  -14.5430  -3.0428  11.4352
 62R  C20  C  CR16  0  -0.039  -14.3158  -2.1072  12.3434
 62R  C14  C  CH1   0  -0.160  -13.1406   0.5620  15.6592
 62R  C25  C  CH2   0  -0.457  -11.9940   1.3474  15.0183
 62R  O3   O  O     0  -0.477  -11.4592   1.6791  18.3503
 62R  N1   N  NT    0  -0.455  -13.5687   2.4261  18.1173
 62R  C33  C  CH2   0  -0.356  -14.9676   2.3847  17.7125
 62R  C34  C  CH2   0  -0.290  -15.8793   2.5373  18.9218
 62R  N    N  NT    0  -0.496  -15.5840   3.7697  19.6206
 62R  C    C  CR6   0   0.225  -16.5010   4.1596  20.6165
 62R  O    O  O2    0  -0.467  -15.8334   6.3635  20.2102
 62R  C7   C  CH2   0  -0.464  -14.8364   8.4318  19.5913
 62R  C8   C  CH2   0  -0.590  -13.4917   7.7493  19.3794
 62R  O1   O  OH1   0  -0.593  -11.7891   6.6164  20.5437
 62R  O2   O  O     0  -0.444  -12.7572   8.3263  21.5965
 62R  H1   H  HCR6  0   0.276  -17.5659   6.9962  22.1863
 62R  H2   H  HCR6  0   0.255  -18.9711   5.3734  23.3525
 62R  H3   H  HCR6  0   0.251  -18.8486   2.9646  22.7676
 62R  H4   H  HCR6  0   0.242  -17.2612   2.2054  21.0585
 62R  H5   H  HCH2  0   0.228  -15.4084   7.8369  21.5961
 62R  H6   H  HCH2  0   0.237  -16.7544   8.2004  20.5140
 62R  H7   H  HCH2  0   0.220  -13.9795   2.9969  20.7693
 62R  H8   H  HCH2  0   0.260  -13.9650   4.7444  20.5317
 62R  H9   H  HCH2  0   0.275  -12.2357   3.6504  19.1732
 62R  H10  H  HCH2  0   0.251  -13.4116   4.5005  18.1702
 62R  H11  H  HCH2  0   0.283  -12.6970  -2.5670  14.4401
 62R  H12  H  HCH2  0   0.257  -11.4961  -1.2979  14.4452
 62R  H13  H  HCR6  0   0.295  -16.6105  -4.9866  13.2044
 62R  H14  H  HCH2  0   0.224  -12.3369   0.8026  12.9552
 62R  H15  H  HCH2  0   0.237  -11.3551   2.2209  13.1883
 62R  H16  H  HCR5  0   0.322  -12.5786  -0.1440  20.0417
 62R  H17  H  HCR5  0   0.287  -16.4599  -1.2729  18.4275
 62R  H18  H  HCH2  0   0.267  -11.5574  -1.0803  18.2867
 62R  H19  H  HCH2  0   0.258  -10.8193  -0.3176  16.9099
 62R  H20  H  HCH2  0   0.238  -12.8294  -2.6184  16.8505
 62R  H21  H  HCH2  0   0.255  -11.1375  -2.6672  16.4053
 62R  H22  H  HCR6  0   0.285  -15.5283  -4.7960  11.0074
 62R  H23  H  HCR6  0   0.282  -13.6458  -1.3040  12.0533
 62R  H24  H  HCH1  0   0.298  -14.0344   1.1777  15.5935
 62R  H25  H  HCH2  0   0.248  -11.0503   0.8037  15.0873
 62R  H26  H  HCH2  0   0.252  -11.8521   2.2720  15.5837
 62R  H27  H  HCH3  0   0.236  -13.5201   2.9276  12.2961
 62R  H28  H  HCH3  0   0.225  -14.3983   2.1056  13.5732
 62R  H29  H  HCH3  0   0.220  -13.4003   3.5064  13.9542
 62R  H30  H  HCH2  0   0.260  -15.1469   3.2110  17.0174
 62R  H31  H  HCH2  0   0.283  -15.2254   1.4665  17.1999
 62R  H32  H  HCH2  0   0.263  -16.9126   2.5544  18.5708
 62R  H33  H  HCH2  0   0.213  -15.7618   1.6523  19.5642
 62R  H34  H  HCH2  0   0.249  -14.6932   9.4525  19.9498
 62R  H35  H  HCH2  0   0.254  -15.3263   8.5151  18.6192
 62R  H36  H  HCH2  0   0.277  -13.6141   6.7753  18.9046
 62R  H37  H  HCH2  0   0.299  -12.8993   8.3448  18.6767
 62R  H38  H  HOH1  0   0.478  -11.2543   6.5761  21.3510
 62R  C18  C  C     0   0.520  -14.6741  -0.8931  14.4791
 62R  C26  C  CH2   0  -0.428  -12.2477   1.7111  13.5577
 62R  C32  C  CT    0   1.071  -17.1367  -1.5670  21.2107
 62R  O4   O  O     0  -0.464  -15.6196  -0.1380  14.6363
 62R  C27  C  CH3   0  -0.681  -13.4595   2.6073  13.3365

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  1.387  0.020  1.387
 62R  C20  C19  aromatic  1.392  0.020  1.392
 62R  C22  C23  aromatic  1.385  0.020  1.385
 62R  C27  C26  single    1.523  0.020  1.523
 62R  C26  C25  single    1.526  0.020  1.526
 62R  C19  C23  aromatic  1.392  0.020  1.392
 62R  C19  C18  single    1.502  0.020  1.502
 62R  C23  C24  single    1.503  0.020  1.503
 62R  C18  O4   double    1.220  0.020  1.220
 62R  C18  N2   single    1.346  0.020  1.346
 62R  C25  C14  single    1.531  0.020  1.531
 62R  N2   C15  single    1.457  0.020  1.457
 62R  N2   C14  single    1.456  0.020  1.456
 62R  C24  F1   single    1.335  0.020  1.335
 62R  C24  F    single    1.334  0.020  1.334
 62R  C24  F2   single    1.337  0.020  1.337
 62R  C15  C16  single    1.522  0.020  1.522
 62R  C14  C13  single    1.550  0.020  1.550
 62R  C16  C17  single    1.525  0.020  1.525
 62R  C13  C17  single    1.532  0.020  1.532
 62R  C13  O5   single    1.422  0.020  1.422
 62R  C13  C12  single    1.548  0.020  1.548
 62R  C33  N1   single    1.457  0.020  1.457
 62R  C33  C34  single    1.522  0.020  1.522
 62R  O5   C28  single    1.343  0.020  1.343
 62R  C12  N1   single    1.348  0.020  1.348
 62R  C12  O3   double    1.224  0.020  1.224
 62R  N1   C11  single    1.457  0.020  1.457
 62R  C34  N    single    1.447  0.020  1.447
 62R  C11  C10  single    1.517  0.020  1.517
 62R  C28  C31  aromatic  1.424  0.020  1.424
 62R  C28  C29  aromatic  1.367  0.020  1.367
 62R  C31  C30  aromatic  1.358  0.020  1.358
 62R  N    C10  single    1.457  0.020  1.457
 62R  N    C    single    1.409  0.020  1.409
 62R  C8   C7   single    1.523  0.020  1.523
 62R  C8   C9   single    1.503  0.020  1.503
 62R  C7   C6   single    1.517  0.020  1.517
 62R  C29  S    aromatic  1.714  0.020  1.714
 62R  O    C6   single    1.417  0.020  1.417
 62R  O    C1   single    1.346  0.020  1.346
 62R  C    C1   aromatic  1.412  0.020  1.412
 62R  C    C5   aromatic  1.389  0.020  1.389
 62R  C30  C32  single    1.482  0.020  1.482
 62R  C30  S    aromatic  1.714  0.020  1.714
 62R  F3   C32  single    1.334  0.020  1.334
 62R  C9   O2   double    1.207  0.020  1.207
 62R  C9   O1   single    1.330  0.020  1.330
 62R  C1   C2   aromatic  1.389  0.020  1.389
 62R  C5   C4   aromatic  1.392  0.020  1.392
 62R  C32  F5   single    1.343  0.020  1.343
 62R  C32  F4   single    1.338  0.020  1.338
 62R  C2   C3   aromatic  1.392  0.020  1.392
 62R  C4   C3   aromatic  1.382  0.020  1.382
 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
 62R  O1   H38  single    0.850  0.020  0.980

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    115.96  3.000
 62R  C    C1   C2   119.99  3.000
 62R  O    C1   C2   124.04  3.000
 62R  H1   C2   C3   118.85  3.000
 62R  H1   C2   C1   120.79  3.000
 62R  C3   C2   C1   120.34  3.000
 62R  H2   C3   C4   120.55  3.000
 62R  H2   C3   C2   119.25  3.000
 62R  C4   C3   C2   120.19  3.000
 62R  H3   C4   C5   119.94  3.000
 62R  H3   C4   C3   120.54  3.000
 62R  C5   C4   C3   119.52  3.000
 62R  H4   C5   C    119.72  3.000
 62R  H4   C5   C4   118.79  3.000
 62R  C    C5   C4   121.49  3.000
 62R  H6   C6   H5   107.39  3.000
 62R  H6   C6   C7   109.01  3.000
 62R  H5   C6   C7   111.18  3.000
 62R  H6   C6   O    110.91  3.000
 62R  H5   C6   O    110.11  3.000
 62R  C7   C6   O    108.25  3.000
 62R  O2   C9   O1   122.96  3.000
 62R  O1   C9   C8   112.19  3.000
 62R  O2   C9   C8   124.84  3.000
 62R  H8   C10  H7   107.33  3.000
 62R  H8   C10  N    110.22  3.000
 62R  H7   C10  N    111.11  3.000
 62R  H8   C10  C11  108.21  3.000
 62R  H7   C10  C11  109.47  3.000
 62R  N    C10  C11  110.41  3.000
 62R  H10  C11  H9   108.05  3.000
 62R  H10  C11  N1   108.45  3.000
 62R  H9   C11  N1   110.17  3.000
 62R  H10  C11  C10  109.55  3.000
 62R  H9   C11  C10  109.93  3.000
 62R  N1   C11  C10  110.63  3.000
 62R  N1   C12  O3   122.03  3.000
 62R  O3   C12  C13  117.91  3.000
 62R  N1   C12  C13  120.02  3.000
 62R  C14  C13  C17  109.34  3.000
 62R  C17  C13  O5   109.49  3.000
 62R  C14  C13  O5   104.16  3.000
 62R  O5   C13  C12  112.66  3.000
 62R  C17  C13  C12  111.55  3.000
 62R  C14  C13  C12  109.36  3.000
 62R  H12  C15  H11  106.56  3.000
 62R  H12  C15  N2   109.21  3.000
 62R  H11  C15  N2   109.95  3.000
 62R  H12  C15  C16  110.46  3.000
 62R  H11  C15  C16  109.88  3.000
 62R  N2   C15  C16  110.69  3.000
 62R  H13  C22  C21  119.37  3.000
 62R  H13  C22  C23  121.99  3.000
 62R  C21  C22  C23  118.64  3.000
 62R  C31  C30  S    112.45  3.000
 62R  S    C30  C32  120.65  3.000
 62R  C31  C30  C32  126.78  3.000
 62R  C29  S    C30   91.54  3.000
 62R  H16  C29  C28  129.90  3.000
 62R  H16  C29  S    118.59  3.000
 62R  C28  C29  S    111.51  3.000
 62R  H17  C31  C28  123.31  3.000
 62R  H17  C31  C30  124.88  3.000
 62R  C28  C31  C30  111.78  3.000
 62R  O5   C28  C31  117.39  3.000
 62R  C31  C28  C29  112.72  3.000
 62R  O5   C28  C29  129.83  3.000
 62R  C28  O5   C13  121.99  3.000
 62R  H19  C17  H18  105.74  3.000
 62R  H19  C17  C16  109.63  3.000
 62R  H18  C17  C16  109.76  3.000
 62R  H19  C17  C13  109.53  3.000
 62R  H18  C17  C13  111.34  3.000
 62R  C16  C17  C13  110.72  3.000
 62R  H21  C16  H20  106.66  3.000
 62R  H21  C16  C17  109.09  3.000
 62R  H20  C16  C17  110.68  3.000
 62R  H21  C16  C15  108.64  3.000
 62R  H20  C16  C15  109.59  3.000
 62R  C17  C16  C15  112.01  3.000
 62R  C14  N2   C18  119.45  3.000
 62R  C14  N2   C15  115.41  3.000
 62R  C18  N2   C15  124.17  3.000
 62R  C20  C19  C23  117.55  3.000
 62R  C23  C19  C18  123.90  3.000
 62R  C20  C19  C18  118.12  3.000
 62R  C24  C23  C19  121.26  3.000
 62R  C24  C23  C22  119.95  3.000
 62R  C19  C23  C22  118.80  3.000
 62R  F    C24  F1   107.12  3.000
 62R  F    C24  F2   107.09  3.000
 62R  F1   C24  F2   107.44  3.000
 62R  F2   C24  C23  111.33  3.000
 62R  F    C24  C23  111.84  3.000
 62R  F1   C24  C23  111.76  3.000
 62R  H22  C21  N3   116.93  3.000
 62R  H22  C21  C22  119.89  3.000
 62R  N3   C21  C22  123.19  3.000
 62R  C20  N3   C21  117.86  3.000
 62R  H23  C20  N3   116.47  3.000
 62R  H23  C20  C19  119.57  3.000
 62R  N3   C20  C19  123.97  3.000
 62R  H24  C14  C25  107.46  3.000
 62R  H24  C14  N2   106.65  3.000
 62R  C25  C14  N2   111.84  3.000
 62R  H24  C14  C13  108.42  3.000
 62R  N2   C14  C13  108.54  3.000
 62R  C25  C14  C13  113.65  3.000
 62R  H26  C25  H25  106.05  3.000
 62R  H26  C25  C14  108.34  3.000
 62R  H25  C25  C14  111.45  3.000
 62R  H26  C25  C26  108.36  3.000
 62R  H25  C25  C26  108.84  3.000
 62R  C14  C25  C26  113.48  3.000
 62R  C33  N1   C12  129.41  3.000
 62R  C12  N1   C11  119.48  3.000
 62R  C33  N1   C11  111.07  3.000
 62R  H31  C33  H30  107.48  3.000
 62R  H31  C33  C34  108.58  3.000
 62R  H30  C33  C34  109.31  3.000
 62R  H31  C33  N1   112.60  3.000
 62R  H30  C33  N1   108.20  3.000
 62R  C34  C33  N1   110.58  3.000
 62R  H33  C34  H32  107.56  3.000
 62R  H33  C34  N    112.42  3.000
 62R  H32  C34  N    109.58  3.000
 62R  H33  C34  C33  108.62  3.000
 62R  H32  C34  C33  108.24  3.000
 62R  N    C34  C33  110.29  3.000
 62R  C    N    C34  116.37  3.000
 62R  C    N    C10  114.31  3.000
 62R  C34  N    C10  110.63  3.000
 62R  N    C    C5   123.15  3.000
 62R  C5   C    C1   118.43  3.000
 62R  N    C    C1   118.41  3.000
 62R  C6   O    C1   119.36  3.000
 62R  H35  C7   H34  106.26  3.000
 62R  H35  C7   C8   107.85  3.000
 62R  H34  C7   C8   110.43  3.000
 62R  H35  C7   C6   109.44  3.000
 62R  H34  C7   C6   107.46  3.000
 62R  C8   C7   C6   115.06  3.000
 62R  H37  C8   H36  105.49  3.000
 62R  H37  C8   C7   108.86  3.000
 62R  H36  C8   C7   111.21  3.000
 62R  H37  C8   C9   106.66  3.000
 62R  H36  C8   C9   109.96  3.000
 62R  C7   C8   C9   114.19  3.000
 62R  H38  O1   C9   110.01  3.000
 62R  O4   C18  C19  117.76  3.000
 62R  O4   C18  N2   124.80  3.000
 62R  C19  C18  N2   117.21  3.000
 62R  H15  C26  H14  105.55  3.000
 62R  H15  C26  C27  109.05  3.000
 62R  H14  C26  C27  110.11  3.000
 62R  H15  C26  C25  107.39  3.000
 62R  H14  C26  C25  110.05  3.000
 62R  C27  C26  C25  114.29  3.000
 62R  C30  C32  F4   111.46  3.000
 62R  F4   C32  F3   108.05  3.000
 62R  C30  C32  F3   111.67  3.000
 62R  F4   C32  F5   106.54  3.000
 62R  F3   C32  F5   106.85  3.000
 62R  C30  C32  F5   112.00  3.000
 62R  H29  C27  H28  107.61  3.000
 62R  H29  C27  H27  107.51  3.000
 62R  H28  C27  H27  107.13  3.000
 62R  H29  C27  C26  111.04  3.000
 62R  H28  C27  C26  112.50  3.000
 62R  H27  C27  C26  110.83  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_34  C14  N2   C18  C19   180.00   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  CONST_48  H38  O1   C9   C8    180.00   0.0  0
 62R  Var_01    C34  N    C    C1   -154.15  30.0  2
 62R  Var_02    C33  N1   C11  C10    56.11  30.0  1
 62R  Var_03    C33  C34  N    C10   -58.22  30.0  1
 62R  Var_04    C34  C33  N1   C11   -56.21  30.0  1
 62R  Var_05    C15  C16  C17  C13    52.95  30.0  1
 62R  Var_06    N2   C15  C16  C17   -50.95  30.0  1
 62R  Var_07    C14  N2   C15  C16    56.11  30.0  1
 62R  Var_08    N    C34  C33  N1     57.16  30.0  1
 62R  Var_09    N    C10  C11  N1    -56.76  30.0  1
 62R  Var_10    C31  C28  O5   C13   170.67  30.0  2
 62R  Var_11    C20  C19  C18  N2    -68.81  30.0  2
 62R  Var_12    C    C1   O    C6   -172.82  30.0  2
 62R  Var_13    F1   C24  C23  C22   -98.53  30.0  2
 62R  Var_14    C31  C30  C32  F5    -90.44  30.0  2
 62R  Var_15    C7   C6   O    C1   -179.78  30.0  3
 62R  Var_16    C27  C26  C25  C14    61.64  30.0  2
 62R  Var_17    C9   C8   C7   C6    -59.90  30.0  2
 62R  Var_18    C8   C7   C6   O     -49.53  30.0  2
 62R  Var_19    O2   C9   C8   C7    -25.27  30.0  3
 62R  Var_20    H27  C27  C26  C25   173.28  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  C9   0.020
 62R  plan-6  C8   0.020
 62R  plan-6  O1   0.020
 62R  plan-6  O2   0.020
 62R  plan-6  H38  0.020

