# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 07:07:20 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(3-fluoro-2-{2-[(2S,5S)-5-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]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[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
 CKV  CKV  N-(3-fluoro-2-{2-[(2S,5S)-5-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 OK
;

data_comp_CKV
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
 CKV  C2   C  CH1   0  -0.025  -3.3288   0.4383   1.2030
 CKV  C7   C  CR16  0  -0.227  -1.3661  -2.6795   0.4319
 CKV  C9   C  CR16  0  -0.231   0.4379  -3.1025  -1.1011
 CKV  C10  C  CR16  0  -0.248  -0.3407  -2.6422  -2.1538
 CKV  C11  C  CR16  0  -0.250  -1.6371  -2.2001  -1.9254
 CKV  C12  C  CH2   0  -0.551  -1.8833   2.3056   0.3298
 CKV  C13  C  CR6   0  -0.111  -1.4603   3.1141  -0.8649
 CKV  C15  C  CR16  0  -0.298   0.0266   3.5805  -2.7306
 CKV  C18  C  CR6   0   0.512  -2.1881   4.2296  -1.2524
 CKV  C20  C  C     0   0.581   1.7060   1.3932  -1.4344
 CKV  C22  C  CH2   0  -0.635   2.0881  -0.0252  -1.0715
 CKV  C8   C  CR16  0  -0.241  -0.0709  -3.1110   0.1918
 CKV  C16  C  CR16  0  -0.254  -0.7205   4.7022  -3.0500
 CKV  C26  C  CR16  0  -0.278   5.3346   0.8527   0.7155
 CKV  C30  C  CR16  0  -0.299   3.0789   1.0895   1.4633
 CKV  C31  C  CR16  0  -0.273   3.4957  -2.3326   0.6906
 CKV  C35  C  CR16  0  -0.293   4.3048  -2.4426  -1.5567
 CKV  C17  C  CR16  0  -0.410  -1.8463   5.0396  -2.3151
 CKV  C27  C  CR16  0  -0.396   5.7908   1.5584   1.8168
 CKV  C29  C  CR16  0  -0.397   3.5124   1.8001   2.5763
 CKV  C32  C  CR16  0  -0.406   3.6515  -3.7044   0.8250
 CKV  C34  C  CR16  0  -0.404   4.4700  -3.8167  -1.4448
 CKV  C25  C  CR6   0   0.151   3.9770   0.6061   0.5183
 CKV  C24  C  CR6   0   0.141   3.8151  -1.6833  -0.4987
 CKV  C14  C  CR6   0   0.328  -0.3409   2.7881  -1.6446
 CKV  C28  C  CR6   0   0.511   4.8643   2.0215   2.7328
 CKV  C33  C  CR6   0   0.516   4.1354  -4.4243  -0.2507
 CKV  C6   C  CR6   0  -0.196  -2.1391  -2.2282  -0.6314
 CKV  C38  C  CH2   0  -0.314  -4.2613  -1.5175   2.3168
 CKV  C1   C  CH2   0  -0.296  -4.4445   1.2750   1.8461
 CKV  C    C  CH1   0  -0.116  -5.3872  -0.6852   2.9279
 CKV  C39  C  CH3   0  -0.659  -6.6798  -0.8231   2.1349
 CKV  C4   C  CH2   0  -0.482  -2.7887   1.1256  -0.0497
 CKV  C23  C  CH1   0  -0.378   3.5538  -0.2019  -0.6875
 CKV  N3   N  N     0  -0.626  -3.8677  -0.9243   1.0391
 CKV  N    N  NH1   0  -0.583  -4.9993   0.7152   3.0622
 CKV  O21  O  O     0  -0.446   2.5055   2.2210  -1.8189
 CKV  F37  F  F     0  -0.317   5.2951   2.7080   3.8045
 CKV  F36  F  F     0  -0.315   4.2903  -5.7529  -0.1279
 CKV  F    F  F     0  -0.312  -3.2850   4.5457  -0.5423
 CKV  S    S  S     0   1.382  -3.8395  -1.8019  -0.3338
 CKV  H1   H  HCH1  0   0.244  -2.4976   0.3479   1.9181
 CKV  H2   H  HCR6  0   0.287  -1.7563  -2.6914   1.4419
 CKV  H3   H  HCR6  0   0.271   1.4492  -3.4404  -1.2874
 CKV  H4   H  HCR6  0   0.276   0.0586  -2.6262  -3.1591
 CKV  H5   H  HCR6  0   0.285  -2.2391  -1.8390  -2.7480
 CKV  H6   H  HCH2  0   0.255  -1.0019   1.9365   0.8614
 CKV  H7   H  HCH2  0   0.282  -2.3914   2.9590   1.0381
 CKV  H8   H  HCR6  0   0.274   0.8790   3.3195  -3.3381
 CKV  H9   H  HNH1  0   0.394  -0.1721   0.8591  -0.9436
 CKV  H10  H  HCH2  0   0.257   1.4339  -0.4227  -0.2895
 CKV  H11  H  HCH2  0   0.319   1.8814  -0.6427  -1.9512
 CKV  H12  H  HCR6  0   0.272   0.5386  -3.4584   1.0149
 CKV  H13  H  HCR6  0   0.271  -0.4293   5.3125  -3.8941
 CKV  H15  H  HCR6  0   0.247   2.0152   0.9189   1.3543
 CKV  H16  H  HCR6  0   0.265   3.1141  -1.7707   1.5341
 CKV  H17  H  HCR6  0   0.266   4.5631  -1.9577  -2.4905
 CKV  H18  H  HCR6  0   0.279  -2.4466   5.9044  -2.5640
 CKV  H19  H  HCR6  0   0.280   6.8470   1.7465   1.9589
 CKV  H20  H  HCR6  0   0.280   2.8044   2.1726   3.3049
 CKV  H21  H  HCR6  0   0.282   3.3994  -4.2030   1.7519
 CKV  H22  H  HCR6  0   0.281   4.8542  -4.3990  -2.2722
 CKV  H23  H  HCH2  0   0.248  -3.3942  -1.5161   2.9879
 CKV  H24  H  HCH2  0   0.278  -4.5720  -2.5500   2.1814
 CKV  H25  H  HCH2  0   0.250  -4.0697   2.2728   2.0772
 CKV  H26  H  HCH2  0   0.233  -5.2370   1.3973   1.1017
 CKV  H27  H  HCH1  0   0.250  -5.5614  -1.0673   3.9374
 CKV  H28  H  HCH3  0   0.231  -7.0103  -1.8621   2.1206
 CKV  H29  H  HCH3  0   0.235  -7.4697  -0.2243   2.5872
 CKV  H30  H  HCH3  0   0.223  -6.5650  -0.5014   1.0990
 CKV  H31  H  HCH2  0   0.232  -2.2131   0.4295  -0.6629
 CKV  H32  H  HCH2  0   0.266  -3.6099   1.4719  -0.6792
 CKV  H33  H  HCH1  0   0.278   4.1569   0.1341  -1.5356
 CKV  H34  H  HNH1  0   0.350  -4.3130   0.7975   3.8034
 CKV  N19  N  NH1   0  -0.762   0.3685   1.6228  -1.3155
 CKV  O    O  OS    0  -0.646  -4.2913  -0.9884  -1.4520
 CKV  O5   O  OS    0  -0.651  -4.5484  -3.0438  -0.0621
 CKV  H14  H  HCR6  0   0.262   6.0543   0.4855  -0.0066

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
 CKV  F37  C28  single    1.344  0.020  1.344
 CKV  C28  C29  aromatic  1.379  0.020  1.379
 CKV  C28  C27  aromatic  1.383  0.020  1.383
 CKV  C29  C30  aromatic  1.390  0.020  1.390
 CKV  C27  C26  aromatic  1.385  0.020  1.385
 CKV  C30  C25  aromatic  1.390  0.020  1.390
 CKV  C26  C25  aromatic  1.394  0.020  1.394
 CKV  C25  C23  single    1.512  0.020  1.512
 CKV  C34  C35  aromatic  1.389  0.020  1.389
 CKV  C34  C33  aromatic  1.381  0.020  1.381
 CKV  F36  C33  single    1.343  0.020  1.343
 CKV  C35  C24  aromatic  1.391  0.020  1.391
 CKV  C33  C32  aromatic  1.382  0.020  1.382
 CKV  C24  C23  single    1.516  0.020  1.516
 CKV  C24  C31  aromatic  1.392  0.020  1.392
 CKV  C32  C31  aromatic  1.387  0.020  1.387
 CKV  C23  C22  single    1.525  0.020  1.525
 CKV  C8   C9   aromatic  1.389  0.020  1.389
 CKV  C8   C7   aromatic  1.386  0.020  1.386
 CKV  C9   C10  aromatic  1.388  0.020  1.388
 CKV  C7   C6   aromatic  1.390  0.020  1.390
 CKV  C22  C20  single    1.513  0.020  1.513
 CKV  O    S    double    1.455  0.020  1.455
 CKV  C10  C11  aromatic  1.389  0.020  1.389
 CKV  C6   C11  aromatic  1.388  0.020  1.388
 CKV  C6   S    single    1.778  0.020  1.778
 CKV  C20  N19  single    1.362  0.020  1.362
 CKV  C20  O21  double    1.213  0.020  1.213
 CKV  S    O5   double    1.456  0.020  1.456
 CKV  S    N3   single    1.630  0.020  1.630
 CKV  N19  C14  single    1.403  0.020  1.403
 CKV  C2   C1   single    1.536  0.020  1.536
 CKV  C2   N3   single    1.474  0.020  1.474
 CKV  C2   C4   single    1.528  0.020  1.528
 CKV  C1   N    single    1.449  0.020  1.449
 CKV  N3   C38  single    1.463  0.020  1.463
 CKV  C12  C4   single    1.535  0.020  1.535
 CKV  C12  C13  single    1.503  0.020  1.503
 CKV  C14  C13  aromatic  1.403  0.020  1.403
 CKV  C14  C15  aromatic  1.394  0.020  1.394
 CKV  N    C    single    1.459  0.020  1.459
 CKV  C13  C18  aromatic  1.387  0.020  1.387
 CKV  C38  C    single    1.528  0.020  1.528
 CKV  C    C39  single    1.523  0.020  1.523
 CKV  C15  C16  aromatic  1.385  0.020  1.385
 CKV  C18  F    single    1.344  0.020  1.344
 CKV  C18  C17  aromatic  1.379  0.020  1.379
 CKV  C16  C17  aromatic  1.386  0.020  1.386
 CKV  C2   H1   single    0.970  0.020  1.090
 CKV  C7   H2   single    0.930  0.020  1.080
 CKV  C9   H3   single    0.930  0.020  1.080
 CKV  C10  H4   single    0.930  0.020  1.080
 CKV  C11  H5   single    0.930  0.020  1.080
 CKV  C12  H6   single    0.970  0.020  1.090
 CKV  C12  H7   single    0.970  0.020  1.090
 CKV  C15  H8   single    0.930  0.020  1.080
 CKV  N19  H9   single    0.860  0.020  1.020
 CKV  C22  H10  single    0.970  0.020  1.090
 CKV  C22  H11  single    0.970  0.020  1.090
 CKV  C8   H12  single    0.930  0.020  1.080
 CKV  C16  H13  single    0.930  0.020  1.080
 CKV  C26  H14  single    0.930  0.020  1.080
 CKV  C30  H15  single    0.930  0.020  1.080
 CKV  C31  H16  single    0.930  0.020  1.080
 CKV  C35  H17  single    0.930  0.020  1.080
 CKV  C17  H18  single    0.930  0.020  1.080
 CKV  C27  H19  single    0.930  0.020  1.080
 CKV  C29  H20  single    0.930  0.020  1.080
 CKV  C32  H21  single    0.930  0.020  1.080
 CKV  C34  H22  single    0.930  0.020  1.080
 CKV  C38  H23  single    0.970  0.020  1.090
 CKV  C38  H24  single    0.970  0.020  1.090
 CKV  C1   H25  single    0.970  0.020  1.090
 CKV  C1   H26  single    0.970  0.020  1.090
 CKV  C    H27  single    0.970  0.020  1.090
 CKV  C39  H28  single    0.970  0.020  1.090
 CKV  C39  H29  single    0.970  0.020  1.090
 CKV  C39  H30  single    0.970  0.020  1.090
 CKV  C4   H31  single    0.970  0.020  1.090
 CKV  C4   H32  single    0.970  0.020  1.090
 CKV  C23  H33  single    0.970  0.020  1.090
 CKV  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
 CKV  H1   C2   N3   105.81  3.000
 CKV  H1   C2   C4   107.63  3.000
 CKV  N3   C2   C4   116.99  3.000
 CKV  H1   C2   C1   108.75  3.000
 CKV  C4   C2   C1   110.80  3.000
 CKV  N3   C2   C1   106.53  3.000
 CKV  H2   C7   C6   121.11  3.000
 CKV  H2   C7   C8   119.66  3.000
 CKV  C6   C7   C8   119.22  3.000
 CKV  H3   C9   C8   120.02  3.000
 CKV  H3   C9   C10  119.81  3.000
 CKV  C8   C9   C10  120.16  3.000
 CKV  H4   C10  C11  119.53  3.000
 CKV  H4   C10  C9   120.18  3.000
 CKV  C11  C10  C9   120.30  3.000
 CKV  H5   C11  C6   120.96  3.000
 CKV  H5   C11  C10  120.06  3.000
 CKV  C6   C11  C10  118.98  3.000
 CKV  H7   C12  H6   105.20  3.000
 CKV  H7   C12  C4   110.29  3.000
 CKV  H6   C12  C4   109.65  3.000
 CKV  H7   C12  C13  108.99  3.000
 CKV  H6   C12  C13  109.94  3.000
 CKV  C4   C12  C13  112.52  3.000
 CKV  C14  C13  C18  116.77  3.000
 CKV  C18  C13  C12  120.45  3.000
 CKV  C14  C13  C12  122.77  3.000
 CKV  H8   C15  C14  120.63  3.000
 CKV  H8   C15  C16  119.50  3.000
 CKV  C14  C15  C16  119.86  3.000
 CKV  F    C18  C17  118.10  3.000
 CKV  C17  C18  C13  123.88  3.000
 CKV  F    C18  C13  118.01  3.000
 CKV  O21  C20  C22  123.31  3.000
 CKV  O21  C20  N19  124.03  3.000
 CKV  C22  C20  N19  112.64  3.000
 CKV  H11  C22  H10  104.87  3.000
 CKV  H11  C22  C23  108.57  3.000
 CKV  H10  C22  C23  110.65  3.000
 CKV  H11  C22  C20  106.76  3.000
 CKV  H10  C22  C20  111.15  3.000
 CKV  C23  C22  C20  114.30  3.000
 CKV  H12  C8   C9   120.25  3.000
 CKV  H12  C8   C7   119.65  3.000
 CKV  C9   C8   C7   120.09  3.000
 CKV  H13  C16  C17  119.68  3.000
 CKV  H13  C16  C15  119.45  3.000
 CKV  C17  C16  C15  120.87  3.000
 CKV  H14  C26  C25  119.51  3.000
 CKV  H14  C26  C27  118.93  3.000
 CKV  C25  C26  C27  121.56  3.000
 CKV  H15  C30  C25  120.75  3.000
 CKV  H15  C30  C29  117.87  3.000
 CKV  C25  C30  C29  121.38  3.000
 CKV  H16  C31  C24  120.28  3.000
 CKV  H16  C31  C32  118.50  3.000
 CKV  C24  C31  C32  121.22  3.000
 CKV  H17  C35  C24  119.67  3.000
 CKV  H17  C35  C34  118.95  3.000
 CKV  C24  C35  C34  121.38  3.000
 CKV  H18  C17  C16  121.55  3.000
 CKV  H18  C17  C18  120.62  3.000
 CKV  C16  C17  C18  117.83  3.000
 CKV  H19  C27  C28  120.59  3.000
 CKV  H19  C27  C26  120.95  3.000
 CKV  C28  C27  C26  118.46  3.000
 CKV  H20  C29  C28  120.66  3.000
 CKV  H20  C29  C30  120.74  3.000
 CKV  C28  C29  C30  118.60  3.000
 CKV  H21  C32  C33  120.55  3.000
 CKV  H21  C32  C31  120.82  3.000
 CKV  C33  C32  C31  118.62  3.000
 CKV  H22  C34  C33  120.69  3.000
 CKV  H22  C34  C35  120.86  3.000
 CKV  C33  C34  C35  118.44  3.000
 CKV  C23  C25  C30  123.17  3.000
 CKV  C23  C25  C26  118.69  3.000
 CKV  C30  C25  C26  118.12  3.000
 CKV  C23  C24  C35  119.95  3.000
 CKV  C23  C24  C31  121.51  3.000
 CKV  C35  C24  C31  118.41  3.000
 CKV  N19  C14  C15  121.44  3.000
 CKV  C15  C14  C13  120.76  3.000
 CKV  N19  C14  C13  117.78  3.000
 CKV  F37  C28  C29  119.14  3.000
 CKV  C29  C28  C27  121.87  3.000
 CKV  F37  C28  C27  118.99  3.000
 CKV  F36  C33  C34  119.10  3.000
 CKV  F36  C33  C32  118.98  3.000
 CKV  C34  C33  C32  121.92  3.000
 CKV  S    C6   C11  119.80  3.000
 CKV  S    C6   C7   118.80  3.000
 CKV  C11  C6   C7   121.23  3.000
 CKV  H24  C38  H23  107.66  3.000
 CKV  H24  C38  N3   110.70  3.000
 CKV  H23  C38  N3   108.74  3.000
 CKV  H24  C38  C    110.91  3.000
 CKV  H23  C38  C    109.71  3.000
 CKV  N3   C38  C    109.08  3.000
 CKV  H26  C1   H25  106.90  3.000
 CKV  H26  C1   N    109.68  3.000
 CKV  H25  C1   N    107.89  3.000
 CKV  H26  C1   C2   107.59  3.000
 CKV  H25  C1   C2   109.73  3.000
 CKV  N    C1   C2   114.78  3.000
 CKV  H27  C    N    107.02  3.000
 CKV  H27  C    C39  108.29  3.000
 CKV  N    C    C39  111.13  3.000
 CKV  H27  C    C38  107.24  3.000
 CKV  C39  C    C38  111.59  3.000
 CKV  N    C    C38  111.33  3.000
 CKV  H30  C39  H29  107.97  3.000
 CKV  H30  C39  H28  107.48  3.000
 CKV  H29  C39  H28  108.02  3.000
 CKV  H30  C39  C    112.24  3.000
 CKV  H29  C39  C    110.45  3.000
 CKV  H28  C39  C    110.52  3.000
 CKV  H32  C4   H31  105.97  3.000
 CKV  H32  C4   C12  110.04  3.000
 CKV  H31  C4   C12  108.55  3.000
 CKV  H32  C4   C2   110.48  3.000
 CKV  H31  C4   C2   111.11  3.000
 CKV  C12  C4   C2   110.59  3.000
 CKV  H33  C23  C24  107.56  3.000
 CKV  H33  C23  C25  107.46  3.000
 CKV  C24  C23  C25  112.00  3.000
 CKV  H33  C23  C22  107.41  3.000
 CKV  C24  C23  C22  108.07  3.000
 CKV  C25  C23  C22  114.07  3.000
 CKV  S    N3   C38  121.47  3.000
 CKV  C38  N3   C2   112.09  3.000
 CKV  S    N3   C2   125.80  3.000
 CKV  H34  N    C    108.98  3.000
 CKV  H34  N    C1   108.85  3.000
 CKV  C    N    C1   113.28  3.000
 CKV  O5   S    O    117.99  3.000
 CKV  O5   S    N3   107.09  3.000
 CKV  O    S    N3   109.94  3.000
 CKV  N3   S    C6   106.66  3.000
 CKV  O5   S    C6   107.00  3.000
 CKV  O    S    C6   107.60  3.000
 CKV  H9   N19  C14  116.42  3.000
 CKV  H9   N19  C20  115.57  3.000
 CKV  C14  N19  C20  128.01  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
 CKV  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 CKV  CONST_02  C10  C11  C6   C7      0.00   0.0  0
 CKV  CONST_03  C6   C7   C8   C9      0.00   0.0  0
 CKV  CONST_04  C6   C11  C10  C9      0.00   0.0  0
 CKV  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 CKV  CONST_06  C8   C7   C6   C11     0.00   0.0  0
 CKV  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 CKV  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 CKV  CONST_09  C18  C13  C14  C15     0.00   0.0  0
 CKV  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 CKV  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 CKV  CONST_12  C29  C30  C25  C26     0.00   0.0  0
 CKV  CONST_13  C27  C28  C29  C30     0.00   0.0  0
 CKV  CONST_14  C27  C26  C25  C30     0.00   0.0  0
 CKV  CONST_15  C34  C35  C24  C31     0.00   0.0  0
 CKV  CONST_16  C34  C33  C32  C31     0.00   0.0  0
 CKV  CONST_17  C32  C33  C34  C35     0.00   0.0  0
 CKV  CONST_18  C32  C31  C24  C35     0.00   0.0  0
 CKV  CONST_19  C14  C13  C18  C17     0.00   0.0  0
 CKV  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 CKV  CONST_21  C28  C29  C30  C25     0.00   0.0  0
 CKV  CONST_22  C28  C27  C26  C25     0.00   0.0  0
 CKV  CONST_23  C33  C34  C35  C24     0.00   0.0  0
 CKV  CONST_24  C33  C32  C31  C24     0.00   0.0  0
 CKV  CONST_25  S    C6   C11  C10   180.00   0.0  0
 CKV  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 CKV  CONST_27  C17  C18  C13  C12   180.00   0.0  0
 CKV  CONST_28  N19  C14  C13  C18   180.00   0.0  0
 CKV  CONST_29  C16  C15  C14  N19   180.00   0.0  0
 CKV  CONST_30  S    C6   C7   C8    180.00   0.0  0
 CKV  CONST_31  F    C18  C17  C16   180.00   0.0  0
 CKV  CONST_32  F37  C28  C27  C26   180.00   0.0  0
 CKV  CONST_33  F37  C28  C29  C30   180.00   0.0  0
 CKV  CONST_34  F36  C33  C32  C31   180.00   0.0  0
 CKV  CONST_35  F36  C33  C34  C35   180.00   0.0  0
 CKV  CONST_36  C23  C25  C26  C27   180.00   0.0  0
 CKV  CONST_37  C23  C25  C30  C29   180.00   0.0  0
 CKV  CONST_38  C23  C24  C31  C32   180.00   0.0  0
 CKV  CONST_39  C23  C24  C35  C34   180.00   0.0  0
 CKV  CONST_40  F    C18  C13  C14   180.00   0.0  0
 CKV  CONST_41  H3   C9   C8   C7    180.00   0.0  0
 CKV  CONST_42  H5   C11  C6   C7    180.00   0.0  0
 CKV  CONST_43  H2   C7   C8   C9    180.00   0.0  0
 CKV  CONST_44  H12  C8   C9   C10   180.00   0.0  0
 CKV  CONST_45  H8   C15  C14  C13   180.00   0.0  0
 CKV  CONST_46  H18  C17  C18  C13   180.00   0.0  0
 CKV  CONST_47  H13  C16  C17  C18   180.00   0.0  0
 CKV  CONST_48  H4   C10  C9   C8    180.00   0.0  0
 CKV  CONST_49  H15  C30  C25  C26   180.00   0.0  0
 CKV  CONST_50  H14  C26  C25  C30   180.00   0.0  0
 CKV  CONST_51  H17  C35  C24  C31   180.00   0.0  0
 CKV  CONST_52  H16  C31  C24  C35   180.00   0.0  0
 CKV  CONST_53  H20  C29  C28  C27   180.00   0.0  0
 CKV  CONST_54  H19  C27  C28  C29   180.00   0.0  0
 CKV  CONST_55  H22  C34  C33  C32   180.00   0.0  0
 CKV  CONST_56  H21  C32  C33  C34   180.00   0.0  0
 CKV  CONST_60  C14  N19  C20  C22   180.00   0.0  0
 CKV  CONST_61  O21  C20  N19  C14     0.00   0.0  0
 CKV  Var_01    C    N    C1   C2    -50.20  30.0  1
 CKV  Var_02    C    C38  N3   C2     62.71  30.0  1
 CKV  Var_03    C6   S    N3   C2     69.11  30.0  2
 CKV  Var_04    N3   S    C6   C7     44.57  30.0  2
 CKV  Var_05    C24  C23  C25  C26    76.31  30.0  2
 CKV  Var_06    C25  C23  C24  C31    44.52  30.0  2
 CKV  Var_07    C13  C12  C4   C2   -173.12  30.0  1
 CKV  Var_08    C4   C12  C13  C18    93.28  30.0  1
 CKV  Var_09    C23  C22  C20  N19  -158.48  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
 CKV  chir_01  C2  C1  N3   C4   negativ
 CKV  chir_02  C   N   C39  C38  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
 CKV  plan-1  C7   0.020
 CKV  plan-1  C9   0.020
 CKV  plan-1  C10  0.020
 CKV  plan-1  C11  0.020
 CKV  plan-1  C8   0.020
 CKV  plan-1  C6   0.020
 CKV  plan-1  S    0.020
 CKV  plan-1  H2   0.020
 CKV  plan-1  H3   0.020
 CKV  plan-1  H4   0.020
 CKV  plan-1  H5   0.020
 CKV  plan-1  H12  0.020
 CKV  plan-2  C31  0.020
 CKV  plan-2  C35  0.020
 CKV  plan-2  C32  0.020
 CKV  plan-2  C34  0.020
 CKV  plan-2  C24  0.020
 CKV  plan-2  C33  0.020
 CKV  plan-2  C23  0.020
 CKV  plan-2  F36  0.020
 CKV  plan-2  H16  0.020
 CKV  plan-2  H17  0.020
 CKV  plan-2  H21  0.020
 CKV  plan-2  H22  0.020
 CKV  plan-3  C12  0.020
 CKV  plan-3  C13  0.020
 CKV  plan-3  C15  0.020
 CKV  plan-3  C18  0.020
 CKV  plan-3  C16  0.020
 CKV  plan-3  C17  0.020
 CKV  plan-3  C14  0.020
 CKV  plan-3  F    0.020
 CKV  plan-3  H8   0.020
 CKV  plan-3  H13  0.020
 CKV  plan-3  H18  0.020
 CKV  plan-3  N19  0.020
 CKV  plan-4  C26  0.020
 CKV  plan-4  C30  0.020
 CKV  plan-4  C27  0.020
 CKV  plan-4  C29  0.020
 CKV  plan-4  C25  0.020
 CKV  plan-4  C28  0.020
 CKV  plan-4  C23  0.020
 CKV  plan-4  F37  0.020
 CKV  plan-4  H15  0.020
 CKV  plan-4  H19  0.020
 CKV  plan-4  H20  0.020
 CKV  plan-4  H14  0.020
 CKV  plan-5  C20  0.020
 CKV  plan-5  C22  0.020
 CKV  plan-5  C14  0.020
 CKV  plan-5  O21  0.020
 CKV  plan-5  H9   0.020
 CKV  plan-5  N19  0.020

