# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 13:59:09 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(3-fluoro-2-{2-[(2S,5R)-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
 CKS  CKS  N-(3-fluoro-2-{2-[(2S,5R)-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 PERFECT
;

data_comp_CKS
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
 CKS  C2   C  CH1   0  -0.076   2.6008   0.8615  -1.0313
 CKS  C7   C  CR16  0  -0.251   2.0697  -1.5582   1.8677
 CKS  C9   C  CR16  0  -0.254   0.3910  -3.2348   1.4573
 CKS  C10  C  CR16  0  -0.239   1.0066  -3.5673   0.2565
 CKS  C11  C  CR16  0  -0.248   2.1582  -2.9059  -0.1415
 CKS  C12  C  CH2   0  -0.536   1.3518   2.6129   0.3081
 CKS  C13  C  CR6   0  -0.095   1.1174   3.1026   1.7083
 CKS  C15  C  CR16  0  -0.280   0.2056   2.8491   3.9459
 CKS  C18  C  CR6   0   0.508   1.7689   4.2333   2.1822
 CKS  C20  C  C     0   0.567  -1.5033   1.2585   1.5061
 CKS  C22  C  CH2   0  -0.595  -2.2525  -0.0562   1.4658
 CKS  C8   C  CR16  0  -0.266   0.9256  -2.2379   2.2626
 CKS  C16  C  CR16  0  -0.260   0.8851   3.9787   4.3723
 CKS  C26  C  CR16  0  -0.285  -2.8781   0.3618  -2.2156
 CKS  C30  C  CR16  0  -0.289  -1.0722  -0.8064  -1.1781
 CKS  C31  C  CR16  0  -0.309  -5.3362  -1.3183   0.6267
 CKS  C35  C  CR16  0  -0.279  -3.4574  -2.7284   0.1875
 CKS  C17  C  CR16  0  -0.403   1.6732   4.6899   3.4814
 CKS  C27  C  CR16  0  -0.389  -2.2199   0.3319  -3.4354
 CKS  C29  C  CR16  0  -0.418  -0.4056  -0.8690  -2.3945
 CKS  C32  C  CR16  0  -0.396  -6.1549  -2.4305   0.7723
 CKS  C34  C  CR16  0  -0.393  -4.2550  -3.8537   0.3305
 CKS  C25  C  CR6   0   0.171  -2.3225  -0.2060  -1.0709
 CKS  C24  C  CR6   0   0.179  -3.9826  -1.4460   0.3322
 CKS  C14  C  CR6   0   0.287   0.3224   2.4157   2.6303
 CKS  C28  C  CR6   0   0.512  -0.9901  -0.2936  -3.5022
 CKS  C33  C  CR6   0   0.512  -5.5953  -3.6827   0.6213
 CKS  C6   C  CR6   0  -0.178   2.6735  -1.8943   0.6638
 CKS  C38  C  CH2   0  -0.302   3.7300  -0.7725  -2.4608
 CKS  C1   C  CH2   0  -0.306   2.6853   1.8347  -2.2179
 CKS  C    C  CH1   0  -0.114   3.8224   0.2385  -3.5966
 CKS  C39  C  CH3   0  -0.671   3.7830  -0.4746  -4.9369
 CKS  C4   C  CH2   0  -0.454   2.5519   1.6556   0.2735
 CKS  C23  C  CH1   0  -0.425  -3.1169  -0.2063   0.2156
 CKS  N3   N  N     0  -0.593   3.7306  -0.0904  -1.1573
 CKS  N    N  NH1   0  -0.574   2.7732   1.2338  -3.5258
 CKS  O21  O  O     0  -0.461  -1.9008   2.2601   0.9423
 CKS  F37  F  F     0  -0.318  -0.3360  -0.3352  -4.6771
 CKS  F36  F  F     0  -0.316  -6.3745  -4.7682   0.7572
 CKS  F    F  F     0  -0.312   2.5554   4.9158   1.3310
 CKS  S    S  S     0   1.380   4.1503  -1.0539   0.1368
 CKS  H1   H  HCH1  0   0.235   1.6609   0.2948  -1.1112
 CKS  H2   H  HCR6  0   0.292   2.4921  -0.7948   2.5071
 CKS  H3   H  HCR6  0   0.281  -0.4997  -3.7627   1.7732
 CKS  H4   H  HCR6  0   0.283   0.5984  -4.3520  -0.3659
 CKS  H5   H  HCR6  0   0.295   2.6502  -3.1948  -1.0606
 CKS  H6   H  HCH2  0   0.261   0.4648   2.1019  -0.0654
 CKS  H7   H  HCH2  0   0.267   1.5086   3.4628  -0.3547
 CKS  H8   H  HCR6  0   0.269  -0.4237   2.2982   4.6326
 CKS  H9   H  HNH1  0   0.407  -0.1982   0.4167   2.8107
 CKS  H10  H  HCH2  0   0.255  -1.5687  -0.9013   1.5813
 CKS  H11  H  HCH2  0   0.313  -2.8991  -0.0833   2.3487
 CKS  H12  H  HCR6  0   0.288   0.4618  -1.9985   3.2109
 CKS  H13  H  HCR6  0   0.272   0.7952   4.3117   5.3971
 CKS  H15  H  HCR6  0   0.248  -0.5919  -1.2443  -0.3116
 CKS  H16  H  HCR6  0   0.265  -5.7675  -0.3318   0.7467
 CKS  H17  H  HCR6  0   0.248  -2.4104  -2.8699  -0.0532
 CKS  H18  H  HCR6  0   0.281   2.2071   5.5795   3.7878
 CKS  H19  H  HCR6  0   0.283  -2.6570   0.7840  -4.3160
 CKS  H20  H  HCR6  0   0.276   0.5494  -1.3711  -2.4765
 CKS  H21  H  HCR6  0   0.280  -7.2077  -2.3193   0.9963
 CKS  H22  H  HCR6  0   0.281  -3.8408  -4.8465   0.2120
 CKS  H23  H  HCH2  0   0.216   2.8154  -1.3699  -2.5900
 CKS  H24  H  HCH2  0   0.285   4.5772  -1.4501  -2.5186
 CKS  H25  H  HCH2  0   0.262   1.8062   2.4777  -2.2055
 CKS  H26  H  HCH2  0   0.237   3.5580   2.4785  -2.0643
 CKS  H27  H  HCH1  0   0.240   4.7803   0.7622  -3.4964
 CKS  H28  H  HCH3  0   0.219   2.8416  -1.0148  -5.0669
 CKS  H29  H  HCH3  0   0.246   3.8762   0.2405  -5.7537
 CKS  H30  H  HCH3  0   0.239   4.5947  -1.1969  -5.0240
 CKS  H31  H  HCH2  0   0.252   2.4465   0.9903   1.1260
 CKS  H32  H  HCH2  0   0.251   3.4817   2.2106   0.4140
 CKS  H33  H  HCH1  0   0.279  -3.7908   0.6530   0.1818
 CKS  H34  H  HNH1  0   0.331   1.8848   0.8181  -3.7809
 CKS  N19  N  NH1   0  -0.748  -0.3648   1.2365   2.2466
 CKS  O    O  OS    0  -0.638   4.6007  -0.2017   1.2229
 CKS  O5   O  OS    0  -0.648   5.0698  -2.0616  -0.3683
 CKS  H14  H  HCR6  0   0.264  -3.8472   0.8425  -2.1568

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
 CKS  F36  C33  single    1.343  0.020  1.343
 CKS  C33  C32  aromatic  1.380  0.020  1.380
 CKS  C33  C34  aromatic  1.382  0.020  1.382
 CKS  C32  C31  aromatic  1.389  0.020  1.389
 CKS  C34  C35  aromatic  1.387  0.020  1.387
 CKS  C31  C24  aromatic  1.391  0.020  1.391
 CKS  C35  C24  aromatic  1.393  0.020  1.393
 CKS  F37  C28  single    1.345  0.020  1.345
 CKS  C27  C28  aromatic  1.381  0.020  1.381
 CKS  C27  C26  aromatic  1.386  0.020  1.386
 CKS  C24  C23  single    1.517  0.020  1.517
 CKS  C28  C29  aromatic  1.378  0.020  1.378
 CKS  C26  C25  aromatic  1.393  0.020  1.393
 CKS  C29  C30  aromatic  1.388  0.020  1.388
 CKS  C10  C9   aromatic  1.390  0.020  1.390
 CKS  C10  C11  aromatic  1.386  0.020  1.386
 CKS  C25  C30  aromatic  1.391  0.020  1.391
 CKS  C25  C23  single    1.512  0.020  1.512
 CKS  C9   C8   aromatic  1.389  0.020  1.389
 CKS  C23  C22  single    1.527  0.020  1.527
 CKS  C11  C6   aromatic  1.392  0.020  1.392
 CKS  C22  C20  single    1.514  0.020  1.514
 CKS  C8   C7   aromatic  1.388  0.020  1.388
 CKS  O    S    double    1.452  0.020  1.452
 CKS  C6   C7   aromatic  1.388  0.020  1.388
 CKS  C6   S    single    1.779  0.020  1.779
 CKS  C20  N19  single    1.358  0.020  1.358
 CKS  C20  O21  double    1.216  0.020  1.216
 CKS  S    O5   double    1.455  0.020  1.455
 CKS  S    N3   single    1.667  0.020  1.667
 CKS  C1   C2   single    1.537  0.020  1.537
 CKS  C1   N    single    1.442  0.020  1.442
 CKS  C2   N3   single    1.483  0.020  1.483
 CKS  C2   C4   single    1.528  0.020  1.528
 CKS  N19  C14  single    1.418  0.020  1.418
 CKS  C39  C    single    1.519  0.020  1.519
 CKS  N3   C38  single    1.471  0.020  1.471
 CKS  C12  C4   single    1.535  0.020  1.535
 CKS  C12  C13  single    1.502  0.020  1.502
 CKS  N    C    single    1.448  0.020  1.448
 CKS  C    C38  single    1.523  0.020  1.523
 CKS  C14  C13  aromatic  1.398  0.020  1.398
 CKS  C14  C15  aromatic  1.390  0.020  1.390
 CKS  C13  C18  aromatic  1.388  0.020  1.388
 CKS  C15  C16  aromatic  1.385  0.020  1.385
 CKS  C18  F    single    1.345  0.020  1.345
 CKS  C18  C17  aromatic  1.380  0.020  1.380
 CKS  C16  C17  aromatic  1.386  0.020  1.386
 CKS  C2   H1   single    0.970  0.020  1.090
 CKS  C7   H2   single    0.930  0.020  1.080
 CKS  C9   H3   single    0.930  0.020  1.080
 CKS  C10  H4   single    0.930  0.020  1.080
 CKS  C11  H5   single    0.930  0.020  1.080
 CKS  C12  H6   single    0.970  0.020  1.090
 CKS  C12  H7   single    0.970  0.020  1.090
 CKS  C15  H8   single    0.930  0.020  1.080
 CKS  N19  H9   single    0.890  0.020  1.040
 CKS  C22  H10  single    0.970  0.020  1.090
 CKS  C22  H11  single    0.970  0.020  1.090
 CKS  C8   H12  single    0.930  0.020  1.080
 CKS  C16  H13  single    0.930  0.020  1.080
 CKS  C26  H14  single    0.930  0.020  1.080
 CKS  C30  H15  single    0.930  0.020  1.080
 CKS  C31  H16  single    0.930  0.020  1.080
 CKS  C35  H17  single    0.930  0.020  1.080
 CKS  C17  H18  single    0.930  0.020  1.080
 CKS  C27  H19  single    0.930  0.020  1.080
 CKS  C29  H20  single    0.930  0.020  1.080
 CKS  C32  H21  single    0.930  0.020  1.080
 CKS  C34  H22  single    0.930  0.020  1.080
 CKS  C38  H23  single    0.970  0.020  1.090
 CKS  C38  H24  single    0.970  0.020  1.090
 CKS  C1   H25  single    0.970  0.020  1.090
 CKS  C1   H26  single    0.970  0.020  1.090
 CKS  C    H27  single    0.970  0.020  1.090
 CKS  C39  H28  single    0.970  0.020  1.090
 CKS  C39  H29  single    0.970  0.020  1.090
 CKS  C39  H30  single    0.970  0.020  1.090
 CKS  C4   H31  single    0.970  0.020  1.090
 CKS  C4   H32  single    0.970  0.020  1.090
 CKS  C23  H33  single    0.970  0.020  1.090
 CKS  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
 CKS  H1   C2   N3   108.30  3.000
 CKS  H1   C2   C4   107.60  3.000
 CKS  N3   C2   C4   115.50  3.000
 CKS  H1   C2   C1   108.48  3.000
 CKS  C4   C2   C1   109.38  3.000
 CKS  N3   C2   C1   107.40  3.000
 CKS  H2   C7   C6   120.91  3.000
 CKS  H2   C7   C8   119.96  3.000
 CKS  C6   C7   C8   119.12  3.000
 CKS  H3   C9   C8   119.85  3.000
 CKS  H3   C9   C10  119.99  3.000
 CKS  C8   C9   C10  120.15  3.000
 CKS  H4   C10  C11  119.64  3.000
 CKS  H4   C10  C9   120.24  3.000
 CKS  C11  C10  C9   120.12  3.000
 CKS  H5   C11  C6   121.15  3.000
 CKS  H5   C11  C10  119.62  3.000
 CKS  C6   C11  C10  119.22  3.000
 CKS  H7   C12  H6   105.93  3.000
 CKS  H7   C12  C4   111.12  3.000
 CKS  H6   C12  C4   109.65  3.000
 CKS  H7   C12  C13  109.59  3.000
 CKS  H6   C12  C13  110.20  3.000
 CKS  C4   C12  C13  110.26  3.000
 CKS  C14  C13  C18  116.23  3.000
 CKS  C18  C13  C12  120.70  3.000
 CKS  C14  C13  C12  122.92  3.000
 CKS  H8   C15  C14  119.39  3.000
 CKS  H8   C15  C16  120.33  3.000
 CKS  C14  C15  C16  120.28  3.000
 CKS  F    C18  C17  117.93  3.000
 CKS  C17  C18  C13  123.93  3.000
 CKS  F    C18  C13  118.14  3.000
 CKS  O21  C20  C22  122.76  3.000
 CKS  O21  C20  N19  122.69  3.000
 CKS  C22  C20  N19  114.54  3.000
 CKS  H11  C22  H10  105.37  3.000
 CKS  H11  C22  C23  108.87  3.000
 CKS  H10  C22  C23  111.38  3.000
 CKS  H11  C22  C20  107.00  3.000
 CKS  H10  C22  C20  111.04  3.000
 CKS  C23  C22  C20  112.79  3.000
 CKS  H12  C8   C9   120.13  3.000
 CKS  H12  C8   C7   119.60  3.000
 CKS  C9   C8   C7   120.26  3.000
 CKS  H13  C16  C17  119.91  3.000
 CKS  H13  C16  C15  120.13  3.000
 CKS  C17  C16  C15  119.96  3.000
 CKS  H14  C26  C25  119.53  3.000
 CKS  H14  C26  C27  118.81  3.000
 CKS  C25  C26  C27  121.65  3.000
 CKS  H15  C30  C25  120.75  3.000
 CKS  H15  C30  C29  118.02  3.000
 CKS  C25  C30  C29  121.23  3.000
 CKS  H16  C31  C24  119.64  3.000
 CKS  H16  C31  C32  118.88  3.000
 CKS  C24  C31  C32  121.49  3.000
 CKS  H17  C35  C24  120.49  3.000
 CKS  H17  C35  C34  118.21  3.000
 CKS  C24  C35  C34  121.29  3.000
 CKS  H18  C17  C16  121.37  3.000
 CKS  H18  C17  C18  120.29  3.000
 CKS  C16  C17  C18  118.34  3.000
 CKS  H19  C27  C28  120.63  3.000
 CKS  H19  C27  C26  121.01  3.000
 CKS  C28  C27  C26  118.36  3.000
 CKS  H20  C29  C28  120.47  3.000
 CKS  H20  C29  C30  120.73  3.000
 CKS  C28  C29  C30  118.79  3.000
 CKS  H21  C32  C33  120.70  3.000
 CKS  H21  C32  C31  120.86  3.000
 CKS  C33  C32  C31  118.44  3.000
 CKS  H22  C34  C33  120.51  3.000
 CKS  H22  C34  C35  120.86  3.000
 CKS  C33  C34  C35  118.62  3.000
 CKS  C23  C25  C30  122.53  3.000
 CKS  C23  C25  C26  119.31  3.000
 CKS  C30  C25  C26  118.09  3.000
 CKS  C23  C24  C35  121.95  3.000
 CKS  C23  C24  C31  119.78  3.000
 CKS  C35  C24  C31  118.25  3.000
 CKS  N19  C14  C15  118.34  3.000
 CKS  C15  C14  C13  121.25  3.000
 CKS  N19  C14  C13  120.39  3.000
 CKS  F37  C28  C29  118.86  3.000
 CKS  C29  C28  C27  121.86  3.000
 CKS  F37  C28  C27  119.28  3.000
 CKS  F36  C33  C34  118.94  3.000
 CKS  C34  C33  C32  121.91  3.000
 CKS  F36  C33  C32  119.15  3.000
 CKS  S    C6   C11  118.64  3.000
 CKS  S    C6   C7   120.24  3.000
 CKS  C11  C6   C7   121.12  3.000
 CKS  H24  C38  H23  107.66  3.000
 CKS  H24  C38  N3   109.63  3.000
 CKS  H23  C38  N3   110.86  3.000
 CKS  H24  C38  C    109.09  3.000
 CKS  H23  C38  C    108.86  3.000
 CKS  N3   C38  C    110.67  3.000
 CKS  H26  C1   H25  107.12  3.000
 CKS  H26  C1   N    108.88  3.000
 CKS  H25  C1   N    107.79  3.000
 CKS  H26  C1   C2   107.92  3.000
 CKS  H25  C1   C2   108.70  3.000
 CKS  N    C1   C2   116.09  3.000
 CKS  H27  C    N    107.47  3.000
 CKS  H27  C    C39  109.12  3.000
 CKS  N    C    C39  110.32  3.000
 CKS  H27  C    C38  107.57  3.000
 CKS  N    C    C38  112.07  3.000
 CKS  C39  C    C38  110.17  3.000
 CKS  H30  C39  H29  108.14  3.000
 CKS  H30  C39  H28  107.72  3.000
 CKS  H29  C39  H28  107.99  3.000
 CKS  H30  C39  C    111.24  3.000
 CKS  H29  C39  C    110.56  3.000
 CKS  H28  C39  C    111.05  3.000
 CKS  H32  C4   H31  107.03  3.000
 CKS  H32  C4   C12  110.23  3.000
 CKS  H31  C4   C12  106.75  3.000
 CKS  H32  C4   C2   110.29  3.000
 CKS  H31  C4   C2   110.78  3.000
 CKS  C12  C4   C2   111.60  3.000
 CKS  H33  C23  C24  107.05  3.000
 CKS  H33  C23  C25  107.31  3.000
 CKS  C24  C23  C25  111.44  3.000
 CKS  H33  C23  C22  107.28  3.000
 CKS  C25  C23  C22  113.52  3.000
 CKS  C24  C23  C22  109.91  3.000
 CKS  S    N3   C38  114.83  3.000
 CKS  C38  N3   C2   111.88  3.000
 CKS  S    N3   C2   119.80  3.000
 CKS  H34  N    C    109.94  3.000
 CKS  H34  N    C1   110.23  3.000
 CKS  C    N    C1   112.03  3.000
 CKS  O5   S    O    118.05  3.000
 CKS  O5   S    N3   106.86  3.000
 CKS  O    S    N3   108.63  3.000
 CKS  N3   S    C6   107.09  3.000
 CKS  O5   S    C6   107.48  3.000
 CKS  O    S    C6   108.25  3.000
 CKS  H9   N19  C14  116.39  3.000
 CKS  H9   N19  C20  117.16  3.000
 CKS  C14  N19  C20  122.70  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
 CKS  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 CKS  CONST_02  C10  C11  C6   C7      0.00   0.0  0
 CKS  CONST_03  C6   C11  C10  C9      0.00   0.0  0
 CKS  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 CKS  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 CKS  CONST_06  C8   C7   C6   C11     0.00   0.0  0
 CKS  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 CKS  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 CKS  CONST_09  C18  C13  C14  C15     0.00   0.0  0
 CKS  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 CKS  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 CKS  CONST_12  C29  C30  C25  C26     0.00   0.0  0
 CKS  CONST_13  C27  C28  C29  C30     0.00   0.0  0
 CKS  CONST_14  C27  C26  C25  C30     0.00   0.0  0
 CKS  CONST_15  C34  C33  C32  C31     0.00   0.0  0
 CKS  CONST_16  C34  C35  C24  C31     0.00   0.0  0
 CKS  CONST_17  C32  C33  C34  C35     0.00   0.0  0
 CKS  CONST_18  C32  C31  C24  C35     0.00   0.0  0
 CKS  CONST_19  C14  C13  C18  C17     0.00   0.0  0
 CKS  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 CKS  CONST_21  C28  C27  C26  C25     0.00   0.0  0
 CKS  CONST_22  C28  C29  C30  C25     0.00   0.0  0
 CKS  CONST_23  C33  C32  C31  C24     0.00   0.0  0
 CKS  CONST_24  C33  C34  C35  C24     0.00   0.0  0
 CKS  CONST_25  S    C6   C11  C10   180.00   0.0  0
 CKS  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 CKS  CONST_27  C17  C18  C13  C12   180.00   0.0  0
 CKS  CONST_28  N19  C14  C13  C18   180.00   0.0  0
 CKS  CONST_29  C16  C15  C14  N19   180.00   0.0  0
 CKS  CONST_30  S    C6   C7   C8    180.00   0.0  0
 CKS  CONST_31  F    C18  C17  C16   180.00   0.0  0
 CKS  CONST_32  F37  C28  C27  C26   180.00   0.0  0
 CKS  CONST_33  F37  C28  C29  C30   180.00   0.0  0
 CKS  CONST_34  F36  C33  C32  C31   180.00   0.0  0
 CKS  CONST_35  F36  C33  C34  C35   180.00   0.0  0
 CKS  CONST_36  C23  C25  C26  C27   180.00   0.0  0
 CKS  CONST_37  C23  C25  C30  C29   180.00   0.0  0
 CKS  CONST_38  C23  C24  C31  C32   180.00   0.0  0
 CKS  CONST_39  C23  C24  C35  C34   180.00   0.0  0
 CKS  CONST_40  F    C18  C13  C14   180.00   0.0  0
 CKS  CONST_41  H3   C9   C8   C7    180.00   0.0  0
 CKS  CONST_42  H5   C11  C6   C7    180.00   0.0  0
 CKS  CONST_43  H2   C7   C8   C9    180.00   0.0  0
 CKS  CONST_44  H12  C8   C9   C10   180.00   0.0  0
 CKS  CONST_45  H8   C15  C14  C13   180.00   0.0  0
 CKS  CONST_46  H18  C17  C18  C13   180.00   0.0  0
 CKS  CONST_47  H13  C16  C17  C18   180.00   0.0  0
 CKS  CONST_48  H4   C10  C9   C8    180.00   0.0  0
 CKS  CONST_49  H15  C30  C25  C26   180.00   0.0  0
 CKS  CONST_50  H14  C26  C25  C30   180.00   0.0  0
 CKS  CONST_51  H17  C35  C24  C31   180.00   0.0  0
 CKS  CONST_52  H16  C31  C24  C35   180.00   0.0  0
 CKS  CONST_53  H20  C29  C28  C27   180.00   0.0  0
 CKS  CONST_54  H19  C27  C28  C29   180.00   0.0  0
 CKS  CONST_55  H22  C34  C33  C32   180.00   0.0  0
 CKS  CONST_56  H21  C32  C33  C34   180.00   0.0  0
 CKS  CONST_60  C14  N19  C20  C22   180.00   0.0  0
 CKS  CONST_61  O21  C20  N19  C14     0.00   0.0  0
 CKS  Var_01    C    N    C1   C2    -51.12  30.0  1
 CKS  Var_02    C    C38  N3   C2     58.94  30.0  1
 CKS  Var_03    C6   S    N3   C2     52.88  30.0  2
 CKS  Var_04    N3   S    C6   C7   -109.51  30.0  2
 CKS  Var_05    C24  C23  C25  C26    89.27  30.0  2
 CKS  Var_06    C25  C23  C24  C31  -129.13  30.0  2
 CKS  Var_07    C13  C12  C4   C2    165.12  30.0  1
 CKS  Var_08    C4   C12  C13  C18    87.99  30.0  1
 CKS  Var_09    C23  C22  C20  N19  -154.69  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
 CKS  chir_01  C2  C1  N3   C4   negativ
 CKS  chir_02  C   N   C38  C39  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
 CKS  plan-1  C7   0.020
 CKS  plan-1  C9   0.020
 CKS  plan-1  C10  0.020
 CKS  plan-1  C11  0.020
 CKS  plan-1  C8   0.020
 CKS  plan-1  C6   0.020
 CKS  plan-1  S    0.020
 CKS  plan-1  H2   0.020
 CKS  plan-1  H3   0.020
 CKS  plan-1  H4   0.020
 CKS  plan-1  H5   0.020
 CKS  plan-1  H12  0.020
 CKS  plan-2  C26  0.020
 CKS  plan-2  C30  0.020
 CKS  plan-2  C27  0.020
 CKS  plan-2  C29  0.020
 CKS  plan-2  C25  0.020
 CKS  plan-2  C28  0.020
 CKS  plan-2  C23  0.020
 CKS  plan-2  F37  0.020
 CKS  plan-2  H15  0.020
 CKS  plan-2  H19  0.020
 CKS  plan-2  H20  0.020
 CKS  plan-2  H14  0.020
 CKS  plan-3  C12  0.020
 CKS  plan-3  C13  0.020
 CKS  plan-3  C15  0.020
 CKS  plan-3  C18  0.020
 CKS  plan-3  C16  0.020
 CKS  plan-3  C17  0.020
 CKS  plan-3  C14  0.020
 CKS  plan-3  F    0.020
 CKS  plan-3  H8   0.020
 CKS  plan-3  H13  0.020
 CKS  plan-3  H18  0.020
 CKS  plan-3  N19  0.020
 CKS  plan-4  C31  0.020
 CKS  plan-4  C35  0.020
 CKS  plan-4  C32  0.020
 CKS  plan-4  C34  0.020
 CKS  plan-4  C24  0.020
 CKS  plan-4  C33  0.020
 CKS  plan-4  C23  0.020
 CKS  plan-4  F36  0.020
 CKS  plan-4  H16  0.020
 CKS  plan-4  H17  0.020
 CKS  plan-4  H21  0.020
 CKS  plan-4  H22  0.020
 CKS  plan-5  C20  0.020
 CKS  plan-5  C22  0.020
 CKS  plan-5  C14  0.020
 CKS  plan-5  O21  0.020
 CKS  plan-5  H9   0.020
 CKS  plan-5  N19  0.020

