# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 04:38:04 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
#
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
 CKY  CKY  N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide  ligand  78  44  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CKY
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
 CKY  C2   C  CH1   0  -0.088   2.6719   0.8203  -1.5212
 CKY  C7   C  CR16  0  -0.227   1.4283  -3.0448  -0.4573
 CKY  C9   C  CR16  0  -0.240   0.0328  -3.3480   1.4788
 CKY  C10  C  CR16  0  -0.262   0.8401  -2.4822   2.2044
 CKY  C11  C  CR16  0  -0.246   1.9486  -1.8945   1.6081
 CKY  C12  C  CH2   0  -0.520   1.0894   2.3477  -0.2614
 CKY  C13  C  CR6   0  -0.095   1.0435   3.0924   1.0436
 CKY  C15  C  CR16  0  -0.267   0.3833   3.2816   3.3763
 CKY  C18  C  CR6   0   0.508   1.7459   4.2773   1.2229
 CKY  C20  C  C     0   0.564  -1.6614   1.3588   1.6883
 CKY  C22  C  CH2   0  -0.593  -2.3359   0.0111   1.8160
 CKY  C8   C  CR16  0  -0.250   0.3277  -3.6287   0.1495
 CKY  C16  C  CR16  0  -0.265   1.0984   4.4621   3.5040
 CKY  C26  C  CR16  0  -0.287  -3.2839   0.4109  -1.7723
 CKY  C30  C  CR16  0  -0.273  -1.2952  -0.5764  -0.8948
 CKY  C31  C  CR16  0  -0.288  -5.0737  -1.6730   1.6979
 CKY  C35  C  CR16  0  -0.297  -3.5010  -2.7845   0.2839
 CKY  C17  C  CR16  0  -0.399   1.7878   4.9721   2.4156
 CKY  C27  C  CR16  0  -0.395  -2.6898   0.5317  -3.0196
 CKY  C29  C  CR16  0  -0.411  -0.6808  -0.4699  -2.1338
 CKY  C32  C  CR16  0  -0.397  -5.7032  -2.8774   1.9721
 CKY  C34  C  CR16  0  -0.395  -4.1147  -4.0031   0.5454
 CKY  C25  C  CR6   0   0.135  -2.6007  -0.1411  -0.6924
 CKY  C24  C  CR6   0   0.157  -3.9652  -1.6047   0.8562
 CKY  C14  C  CR6   0   0.282   0.3610   2.6072   2.1628
 CKY  C28  C  CR6   0   0.517  -1.3913   0.0875  -3.1771
 CKY  C33  C  CR6   0   0.511  -5.2064  -4.0272   1.3890
 CKY  C6   C  CR6   0  -0.184   2.2243  -2.1757   0.2785
 CKY  C    C  CH2   0  -0.307   4.8151   0.1770  -3.3179
 CKY  C1   C  CH2   0  -0.287   3.8577   1.7525  -1.7815
 CKY  C38  C  CH1   0  -0.136   3.6639  -0.8071  -3.0942
 CKY  C39  C  CH3   0  -0.673   2.5815  -0.7352  -4.1611
 CKY  C4   C  CH2   0  -0.482   2.0028   1.1114  -0.1804
 CKY  C23  C  CH1   0  -0.388  -3.2874  -0.2642   0.6466
 CKY  N3   N  N     0  -0.612   3.0808  -0.5881  -1.7464
 CKY  N    N  NH1   0  -0.581   4.4745   1.5663  -3.0807
 CKY  O21  O  O     0  -0.467  -2.2449   2.3451   1.2773
 CKY  F37  F  F     0  -0.314  -0.8049   0.2043  -4.3803
 CKY  F36  F  F     0  -0.317  -5.8098  -5.2002   1.6449
 CKY  F    F  F     0  -0.314   2.4336   4.7808   0.1819
 CKY  S    S  S     0   1.377   3.6735  -1.4973  -0.4970
 CKY  H1   H  HCH1  0   0.260   1.9182   1.0019  -2.2948
 CKY  H2   H  HCR6  0   0.288   1.6510  -3.2622  -1.4941
 CKY  H3   H  HCR6  0   0.276  -0.8289  -3.8023   1.9498
 CKY  H4   H  HCR6  0   0.285   0.6159  -2.2686   3.2412
 CKY  H5   H  HCR6  0   0.292   2.5786  -1.2241   2.1765
 CKY  H6   H  HCH2  0   0.271   0.0860   2.0319  -0.5511
 CKY  H7   H  HCH2  0   0.266   1.4267   3.0202  -1.0498
 CKY  H8   H  HCR6  0   0.267  -0.1610   2.8750   4.2185
 CKY  H9   H  HNH1  0   0.401   0.0401   0.5703   2.4982
 CKY  H10  H  HCH2  0   0.255  -1.6061  -0.7954   1.9230
 CKY  H11  H  HCH2  0   0.306  -2.9085   0.0175   2.7482
 CKY  H12  H  HCR6  0   0.278  -0.2991  -4.3026  -0.4188
 CKY  H13  H  HCR6  0   0.272   1.1202   4.9870   4.4492
 CKY  H15  H  HCR6  0   0.245  -0.7324  -1.0217  -0.0849
 CKY  H16  H  HCR6  0   0.264  -5.4600  -0.7671   2.1501
 CKY  H17  H  HCR6  0   0.265  -2.6566  -2.7686  -0.3924
 CKY  H18  H  HCR6  0   0.282   2.3536   5.8916   2.4886
 CKY  H19  H  HCR6  0   0.280  -3.2261   0.9682  -3.8519
 CKY  H20  H  HCR6  0   0.276   0.3332  -0.8189  -2.2769
 CKY  H21  H  HCR6  0   0.280  -6.5660  -2.9180   2.6238
 CKY  H22  H  HCR6  0   0.279  -3.7493  -4.9157   0.0925
 CKY  H23  H  HCH2  0   0.235   5.6389  -0.0961  -2.6493
 CKY  H24  H  HCH2  0   0.246   5.1918   0.0709  -4.3375
 CKY  H25  H  HCH2  0   0.243   3.5350   2.7914  -1.6910
 CKY  H26  H  HCH2  0   0.231   4.6098   1.5856  -1.0041
 CKY  H27  H  HCH1  0   0.281   4.0718  -1.8148  -3.1240
 CKY  H28  H  HCH3  0   0.252   3.0270  -0.9397  -5.1351
 CKY  H29  H  HCH3  0   0.243   1.8160  -1.4904  -3.9854
 CKY  H30  H  HCH3  0   0.228   2.0923   0.2360  -4.2275
 CKY  H31  H  HCH2  0   0.251   1.3952   0.2653   0.1354
 CKY  H32  H  HCH2  0   0.263   2.7614   1.2614   0.5891
 CKY  H33  H  HCH1  0   0.275  -4.0697   0.4985   0.6795
 CKY  H34  H  HNH1  0   0.348   3.8499   1.8995  -3.8052
 CKY  N19  N  NH1   0  -0.748  -0.3635   1.3905   2.0710
 CKY  O    O  OS    0  -0.641   4.3631  -0.6774   0.4905
 CKY  O5   O  OS    0  -0.650   4.3936  -2.6223  -1.0787
 CKY  H14  H  HCR6  0   0.263  -4.3010   0.7596  -1.6401

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
 CKY  F36  C33  single    1.344  0.020  1.344
 CKY  C33  C32  aromatic  1.382  0.020  1.382
 CKY  C33  C34  aromatic  1.380  0.020  1.380
 CKY  C32  C31  aromatic  1.386  0.020  1.386
 CKY  C34  C35  aromatic  1.389  0.020  1.389
 CKY  C31  C24  aromatic  1.394  0.020  1.394
 CKY  C35  C24  aromatic  1.391  0.020  1.391
 CKY  C24  C23  single    1.517  0.020  1.517
 CKY  C27  C28  aromatic  1.381  0.020  1.381
 CKY  C27  C26  aromatic  1.387  0.020  1.387
 CKY  F37  C28  single    1.344  0.020  1.344
 CKY  C28  C29  aromatic  1.380  0.020  1.380
 CKY  C26  C25  aromatic  1.392  0.020  1.392
 CKY  C29  C30  aromatic  1.387  0.020  1.387
 CKY  C25  C30  aromatic  1.391  0.020  1.391
 CKY  C25  C23  single    1.510  0.020  1.510
 CKY  C8   C9   aromatic  1.390  0.020  1.390
 CKY  C8   C7   aromatic  1.386  0.020  1.386
 CKY  C9   C10  aromatic  1.388  0.020  1.388
 CKY  C23  C22  single    1.533  0.020  1.533
 CKY  C7   C6   aromatic  1.389  0.020  1.389
 CKY  C22  C20  single    1.512  0.020  1.512
 CKY  C10  C11  aromatic  1.389  0.020  1.389
 CKY  O    S    double    1.457  0.020  1.457
 CKY  C6   C11  aromatic  1.387  0.020  1.387
 CKY  C6   S    single    1.778  0.020  1.778
 CKY  C20  N19  single    1.354  0.020  1.354
 CKY  C20  O21  double    1.218  0.020  1.218
 CKY  S    O5   double    1.457  0.020  1.457
 CKY  S    N3   single    1.655  0.020  1.655
 CKY  C1   C2   single    1.531  0.020  1.531
 CKY  C1   N    single    1.450  0.020  1.450
 CKY  N19  C14  single    1.419  0.020  1.419
 CKY  C2   N3   single    1.484  0.020  1.484
 CKY  C2   C4   single    1.527  0.020  1.527
 CKY  N3   C38  single    1.485  0.020  1.485
 CKY  C12  C4   single    1.539  0.020  1.539
 CKY  C12  C13  single    1.503  0.020  1.503
 CKY  N    C    single    1.450  0.020  1.450
 CKY  C    C38  single    1.531  0.020  1.531
 CKY  C14  C13  aromatic  1.398  0.020  1.398
 CKY  C14  C15  aromatic  1.389  0.020  1.389
 CKY  C38  C39  single    1.522  0.020  1.522
 CKY  C13  C18  aromatic  1.389  0.020  1.389
 CKY  C15  C16  aromatic  1.386  0.020  1.386
 CKY  C18  F    single    1.345  0.020  1.345
 CKY  C18  C17  aromatic  1.381  0.020  1.381
 CKY  C16  C17  aromatic  1.386  0.020  1.386
 CKY  C2   H1   single    0.970  0.020  1.090
 CKY  C7   H2   single    0.930  0.020  1.080
 CKY  C9   H3   single    0.930  0.020  1.080
 CKY  C10  H4   single    0.930  0.020  1.080
 CKY  C11  H5   single    0.930  0.020  1.080
 CKY  C12  H6   single    0.970  0.020  1.090
 CKY  C12  H7   single    0.970  0.020  1.090
 CKY  C15  H8   single    0.930  0.020  1.080
 CKY  N19  H9   single    0.860  0.020  1.020
 CKY  C22  H10  single    0.970  0.020  1.090
 CKY  C22  H11  single    0.970  0.020  1.090
 CKY  C8   H12  single    0.930  0.020  1.080
 CKY  C16  H13  single    0.930  0.020  1.080
 CKY  C26  H14  single    0.930  0.020  1.080
 CKY  C30  H15  single    0.930  0.020  1.080
 CKY  C31  H16  single    0.930  0.020  1.080
 CKY  C35  H17  single    0.930  0.020  1.080
 CKY  C17  H18  single    0.930  0.020  1.080
 CKY  C27  H19  single    0.930  0.020  1.080
 CKY  C29  H20  single    0.930  0.020  1.080
 CKY  C32  H21  single    0.930  0.020  1.080
 CKY  C34  H22  single    0.930  0.020  1.080
 CKY  C    H23  single    0.970  0.020  1.090
 CKY  C    H24  single    0.970  0.020  1.090
 CKY  C1   H25  single    0.970  0.020  1.090
 CKY  C1   H26  single    0.970  0.020  1.090
 CKY  C38  H27  single    0.970  0.020  1.090
 CKY  C39  H28  single    0.970  0.020  1.090
 CKY  C39  H29  single    0.970  0.020  1.090
 CKY  C39  H30  single    0.970  0.020  1.090
 CKY  C4   H31  single    0.970  0.020  1.090
 CKY  C4   H32  single    0.970  0.020  1.090
 CKY  C23  H33  single    0.970  0.020  1.090
 CKY  N    H34  single    0.890  0.020  1.040

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
 CKY  H1   C2   N3   103.88  3.000
 CKY  H1   C2   C4   106.68  3.000
 CKY  N3   C2   C4   115.79  3.000
 CKY  H1   C2   C1   108.18  3.000
 CKY  C4   C2   C1   111.89  3.000
 CKY  N3   C2   C1   109.81  3.000
 CKY  H2   C7   C6   121.00  3.000
 CKY  H2   C7   C8   119.87  3.000
 CKY  C6   C7   C8   119.12  3.000
 CKY  H3   C9   C8   120.03  3.000
 CKY  H3   C9   C10  119.83  3.000
 CKY  C8   C9   C10  120.15  3.000
 CKY  H4   C10  C11  119.54  3.000
 CKY  H4   C10  C9   120.22  3.000
 CKY  C11  C10  C9   120.23  3.000
 CKY  H5   C11  C6   120.91  3.000
 CKY  H5   C11  C10  120.11  3.000
 CKY  C6   C11  C10  118.98  3.000
 CKY  H7   C12  H6   105.73  3.000
 CKY  H7   C12  C4   110.49  3.000
 CKY  H6   C12  C4   109.10  3.000
 CKY  H7   C12  C13  109.38  3.000
 CKY  H6   C12  C13  110.23  3.000
 CKY  C4   C12  C13  111.73  3.000
 CKY  C14  C13  C18  116.08  3.000
 CKY  C18  C13  C12  121.28  3.000
 CKY  C14  C13  C12  122.55  3.000
 CKY  H8   C15  C14  119.32  3.000
 CKY  H8   C15  C16  120.52  3.000
 CKY  C14  C15  C16  120.16  3.000
 CKY  F    C18  C17  117.67  3.000
 CKY  C17  C18  C13  123.78  3.000
 CKY  F    C18  C13  118.55  3.000
 CKY  O21  C20  C22  122.46  3.000
 CKY  O21  C20  N19  122.41  3.000
 CKY  C22  C20  N19  115.13  3.000
 CKY  H11  C22  H10  105.69  3.000
 CKY  H11  C22  C23  109.04  3.000
 CKY  H10  C22  C23  110.90  3.000
 CKY  H11  C22  C20  107.47  3.000
 CKY  H10  C22  C20  111.59  3.000
 CKY  C23  C22  C20  111.87  3.000
 CKY  H12  C8   C9   120.34  3.000
 CKY  H12  C8   C7   119.52  3.000
 CKY  C9   C8   C7   120.14  3.000
 CKY  H13  C16  C17  119.86  3.000
 CKY  H13  C16  C15  120.28  3.000
 CKY  C17  C16  C15  119.85  3.000
 CKY  H14  C26  C25  119.59  3.000
 CKY  H14  C26  C27  118.94  3.000
 CKY  C25  C26  C27  121.47  3.000
 CKY  H15  C30  C25  120.53  3.000
 CKY  H15  C30  C29  118.02  3.000
 CKY  C25  C30  C29  121.45  3.000
 CKY  H16  C31  C24  119.64  3.000
 CKY  H16  C31  C32  118.81  3.000
 CKY  C24  C31  C32  121.55  3.000
 CKY  H17  C35  C24  120.34  3.000
 CKY  H17  C35  C34  118.37  3.000
 CKY  C24  C35  C34  121.28  3.000
 CKY  H18  C17  C16  121.32  3.000
 CKY  H18  C17  C18  120.11  3.000
 CKY  C16  C17  C18  118.56  3.000
 CKY  H19  C27  C28  120.52  3.000
 CKY  H19  C27  C26  120.97  3.000
 CKY  C28  C27  C26  118.51  3.000
 CKY  H20  C29  C28  120.85  3.000
 CKY  H20  C29  C30  120.57  3.000
 CKY  C28  C29  C30  118.58  3.000
 CKY  H21  C32  C33  120.64  3.000
 CKY  H21  C32  C31  120.92  3.000
 CKY  C33  C32  C31  118.44  3.000
 CKY  H22  C34  C33  120.54  3.000
 CKY  H22  C34  C35  120.78  3.000
 CKY  C33  C34  C35  118.68  3.000
 CKY  C23  C25  C30  122.03  3.000
 CKY  C23  C25  C26  119.81  3.000
 CKY  C30  C25  C26  118.16  3.000
 CKY  C23  C24  C35  122.93  3.000
 CKY  C23  C24  C31  118.83  3.000
 CKY  C35  C24  C31  118.19  3.000
 CKY  N19  C14  C15  118.76  3.000
 CKY  C15  C14  C13  121.55  3.000
 CKY  N19  C14  C13  119.68  3.000
 CKY  F37  C28  C29  119.18  3.000
 CKY  C29  C28  C27  121.85  3.000
 CKY  F37  C28  C27  118.97  3.000
 CKY  F36  C33  C34  119.14  3.000
 CKY  C34  C33  C32  121.87  3.000
 CKY  F36  C33  C32  118.99  3.000
 CKY  S    C6   C11  120.19  3.000
 CKY  S    C6   C7   118.33  3.000
 CKY  C11  C6   C7   121.38  3.000
 CKY  H24  C    H23  106.63  3.000
 CKY  H24  C    N    109.08  3.000
 CKY  H23  C    N    108.41  3.000
 CKY  H24  C    C38  109.47  3.000
 CKY  H23  C    C38  108.42  3.000
 CKY  N    C    C38  114.54  3.000
 CKY  H26  C1   H25  106.82  3.000
 CKY  H26  C1   N    108.94  3.000
 CKY  H25  C1   N    108.80  3.000
 CKY  H26  C1   C2   108.58  3.000
 CKY  H25  C1   C2   109.67  3.000
 CKY  N    C1   C2   113.81  3.000
 CKY  H27  C38  N3   107.99  3.000
 CKY  H27  C38  C39  106.94  3.000
 CKY  N3   C38  C39  110.50  3.000
 CKY  H27  C38  C    108.04  3.000
 CKY  C39  C38  C    113.71  3.000
 CKY  N3   C38  C    109.46  3.000
 CKY  H30  C39  H29  108.19  3.000
 CKY  H30  C39  H28  107.23  3.000
 CKY  H29  C39  H28  107.52  3.000
 CKY  H30  C39  C38  113.84  3.000
 CKY  H29  C39  C38  110.73  3.000
 CKY  H28  C39  C38  109.08  3.000
 CKY  H32  C4   H31  106.89  3.000
 CKY  H32  C4   C12  109.83  3.000
 CKY  H31  C4   C12  107.96  3.000
 CKY  H32  C4   C2   109.94  3.000
 CKY  H31  C4   C2   110.57  3.000
 CKY  C12  C4   C2   111.53  3.000
 CKY  H33  C23  C24  107.02  3.000
 CKY  H33  C23  C25  107.18  3.000
 CKY  C24  C23  C25  113.44  3.000
 CKY  H33  C23  C22  107.22  3.000
 CKY  C25  C23  C22  112.32  3.000
 CKY  C24  C23  C22  109.31  3.000
 CKY  S    N3   C38  117.62  3.000
 CKY  C38  N3   C2   112.70  3.000
 CKY  S    N3   C2   120.37  3.000
 CKY  H34  N    C1   109.65  3.000
 CKY  H34  N    C    110.06  3.000
 CKY  C1   N    C    111.69  3.000
 CKY  O5   S    O    118.11  3.000
 CKY  O5   S    N3   107.45  3.000
 CKY  O    S    N3   111.84  3.000
 CKY  N3   S    C6   104.30  3.000
 CKY  O5   S    C6   106.40  3.000
 CKY  O    S    C6   107.75  3.000
 CKY  H9   N19  C14  117.73  3.000
 CKY  H9   N19  C20  118.96  3.000
 CKY  C14  N19  C20  121.87  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
 CKY  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 CKY  CONST_02  C10  C11  C6   C7      0.00   0.0  0
 CKY  CONST_03  C6   C7   C8   C9      0.00   0.0  0
 CKY  CONST_04  C6   C11  C10  C9      0.00   0.0  0
 CKY  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 CKY  CONST_06  C8   C7   C6   C11     0.00   0.0  0
 CKY  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 CKY  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 CKY  CONST_09  C18  C13  C14  C15     0.00   0.0  0
 CKY  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 CKY  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 CKY  CONST_12  C29  C30  C25  C26     0.00   0.0  0
 CKY  CONST_13  C27  C28  C29  C30     0.00   0.0  0
 CKY  CONST_14  C27  C26  C25  C30     0.00   0.0  0
 CKY  CONST_15  C34  C33  C32  C31     0.00   0.0  0
 CKY  CONST_16  C34  C35  C24  C31     0.00   0.0  0
 CKY  CONST_17  C32  C33  C34  C35     0.00   0.0  0
 CKY  CONST_18  C32  C31  C24  C35     0.00   0.0  0
 CKY  CONST_19  C14  C13  C18  C17     0.00   0.0  0
 CKY  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 CKY  CONST_21  C28  C27  C26  C25     0.00   0.0  0
 CKY  CONST_22  C28  C29  C30  C25     0.00   0.0  0
 CKY  CONST_23  C33  C32  C31  C24     0.00   0.0  0
 CKY  CONST_24  C33  C34  C35  C24     0.00   0.0  0
 CKY  CONST_25  S    C6   C11  C10   180.00   0.0  0
 CKY  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 CKY  CONST_27  C17  C18  C13  C12   180.00   0.0  0
 CKY  CONST_28  N19  C14  C13  C18   180.00   0.0  0
 CKY  CONST_29  C16  C15  C14  N19   180.00   0.0  0
 CKY  CONST_30  S    C6   C7   C8    180.00   0.0  0
 CKY  CONST_31  F    C18  C17  C16   180.00   0.0  0
 CKY  CONST_32  F37  C28  C27  C26   180.00   0.0  0
 CKY  CONST_33  F37  C28  C29  C30   180.00   0.0  0
 CKY  CONST_34  F36  C33  C32  C31   180.00   0.0  0
 CKY  CONST_35  F36  C33  C34  C35   180.00   0.0  0
 CKY  CONST_36  C23  C25  C26  C27   180.00   0.0  0
 CKY  CONST_37  C23  C25  C30  C29   180.00   0.0  0
 CKY  CONST_38  C23  C24  C31  C32   180.00   0.0  0
 CKY  CONST_39  C23  C24  C35  C34   180.00   0.0  0
 CKY  CONST_40  F    C18  C13  C14   180.00   0.0  0
 CKY  CONST_41  H3   C9   C8   C7    180.00   0.0  0
 CKY  CONST_42  H5   C11  C6   C7    180.00   0.0  0
 CKY  CONST_43  H2   C7   C8   C9    180.00   0.0  0
 CKY  CONST_44  H12  C8   C9   C10   180.00   0.0  0
 CKY  CONST_45  H8   C15  C14  C13   180.00   0.0  0
 CKY  CONST_46  H18  C17  C18  C13   180.00   0.0  0
 CKY  CONST_47  H13  C16  C17  C18   180.00   0.0  0
 CKY  CONST_48  H4   C10  C9   C8    180.00   0.0  0
 CKY  CONST_49  H15  C30  C25  C26   180.00   0.0  0
 CKY  CONST_50  H14  C26  C25  C30   180.00   0.0  0
 CKY  CONST_51  H17  C35  C24  C31   180.00   0.0  0
 CKY  CONST_52  H16  C31  C24  C35   180.00   0.0  0
 CKY  CONST_53  H20  C29  C28  C27   180.00   0.0  0
 CKY  CONST_54  H19  C27  C28  C29   180.00   0.0  0
 CKY  CONST_55  H22  C34  C33  C32   180.00   0.0  0
 CKY  CONST_56  H21  C32  C33  C34   180.00   0.0  0
 CKY  CONST_60  C14  N19  C20  C22   180.00   0.0  0
 CKY  CONST_61  O21  C20  N19  C14     0.00   0.0  0
 CKY  Var_01    C    N    C1   C2    -52.05  30.0  1
 CKY  Var_02    C38  C    N    C1     51.89  30.0  1
 CKY  Var_03    C6   S    N3   C2     86.33  30.0  2
 CKY  Var_04    N3   S    C6   C7     63.65  30.0  2
 CKY  Var_05    C24  C23  C25  C26    92.93  30.0  2
 CKY  Var_06    C25  C23  C24  C31  -151.99  30.0  2
 CKY  Var_07    C13  C12  C4   C2   -148.21  30.0  1
 CKY  Var_08    C4   C12  C13  C18   103.55  30.0  1
 CKY  Var_09    C23  C22  C20  N19  -141.45  30.0  1

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
 CKY  chir_01  C2   C1  N3   C4  negativ
 CKY  chir_02  C38  N3  C39  C   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
 CKY  plan-1  C7   0.020
 CKY  plan-1  C9   0.020
 CKY  plan-1  C10  0.020
 CKY  plan-1  C11  0.020
 CKY  plan-1  C8   0.020
 CKY  plan-1  C6   0.020
 CKY  plan-1  S    0.020
 CKY  plan-1  H2   0.020
 CKY  plan-1  H3   0.020
 CKY  plan-1  H4   0.020
 CKY  plan-1  H5   0.020
 CKY  plan-1  H12  0.020
 CKY  plan-2  C26  0.020
 CKY  plan-2  C30  0.020
 CKY  plan-2  C27  0.020
 CKY  plan-2  C29  0.020
 CKY  plan-2  C25  0.020
 CKY  plan-2  C28  0.020
 CKY  plan-2  C23  0.020
 CKY  plan-2  F37  0.020
 CKY  plan-2  H15  0.020
 CKY  plan-2  H19  0.020
 CKY  plan-2  H20  0.020
 CKY  plan-2  H14  0.020
 CKY  plan-3  C12  0.020
 CKY  plan-3  C13  0.020
 CKY  plan-3  C15  0.020
 CKY  plan-3  C18  0.020
 CKY  plan-3  C16  0.020
 CKY  plan-3  C17  0.020
 CKY  plan-3  C14  0.020
 CKY  plan-3  F    0.020
 CKY  plan-3  H8   0.020
 CKY  plan-3  H13  0.020
 CKY  plan-3  H18  0.020
 CKY  plan-3  N19  0.020
 CKY  plan-4  C31  0.020
 CKY  plan-4  C35  0.020
 CKY  plan-4  C32  0.020
 CKY  plan-4  C34  0.020
 CKY  plan-4  C24  0.020
 CKY  plan-4  C33  0.020
 CKY  plan-4  C23  0.020
 CKY  plan-4  F36  0.020
 CKY  plan-4  H16  0.020
 CKY  plan-4  H17  0.020
 CKY  plan-4  H21  0.020
 CKY  plan-4  H22  0.020
 CKY  plan-5  C20  0.020
 CKY  plan-5  C22  0.020
 CKY  plan-5  C14  0.020
 CKY  plan-5  O21  0.020
 CKY  plan-5  H9   0.020
 CKY  plan-5  N19  0.020

