# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 17:25:59 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(3-fluoro-2-{2-[(2S,6R)-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
 CKM  CKM  N-(3-fluoro-2-{2-[(2S,6R)-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 OK
;

data_comp_CKM
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
 CKM  C2   C  CH1   0  -0.085   3.6327   0.7193  -0.7244
 CKM  C7   C  CR16  0  -0.230   1.1166  -2.5050  -0.3286
 CKM  C9   C  CR16  0  -0.237   0.2957  -4.7313   0.0510
 CKM  C10  C  CR16  0  -0.243   1.4168  -5.0219   0.8146
 CKM  C11  C  CR16  0  -0.248   2.3950  -4.0571   1.0175
 CKM  C12  C  CH2   0  -0.555   2.2176   2.7731  -0.8349
 CKM  C13  C  CR6   0  -0.092   1.4199   3.7982  -0.0758
 CKM  C15  C  CR16  0  -0.282  -0.6475   4.5787   0.9423
 CKM  C18  C  CR6   0   0.501   2.0033   4.9745   0.3752
 CKM  C20  C  C     0   0.558  -1.2298   1.5899   0.6601
 CKM  C22  C  CH2   0  -0.621  -1.6077   0.2591   0.0452
 CKM  C8   C  CR16  0  -0.223   0.1459  -3.4734  -0.5208
 CKM  C16  C  CR16  0  -0.262  -0.0135   5.7329   1.3719
 CKM  C26  C  CR16  0  -0.307  -4.2112   1.4233  -0.7257
 CKM  C30  C  CR16  0  -0.279  -5.2090   0.4598   1.2190
 CKM  C31  C  CR16  0  -0.303  -3.0136  -2.7886   1.0342
 CKM  C35  C  CR16  0  -0.280  -3.4028  -2.0070  -1.1918
 CKM  C17  C  CR16  0  -0.407   1.3278   5.9410   1.0927
 CKM  C27  C  CR16  0  -0.396  -5.3583   2.1758  -0.9508
 CKM  C29  C  CR16  0  -0.396  -6.3624   1.1992   1.0144
 CKM  C32  C  CR16  0  -0.398  -3.1829  -4.1025   0.6176
 CKM  C34  C  CR16  0  -0.400  -3.5685  -3.3118  -1.6319
 CKM  C25  C  CR6   0   0.158  -4.1172   0.5563   0.3577
 CKM  C24  C  CR6   0   0.175  -3.1202  -1.7264   0.1436
 CKM  C14  C  CR6   0   0.299   0.0657   3.6168   0.2349
 CKM  C28  C  CR6   0   0.510  -6.4152   2.0497  -0.0743
 CKM  C33  C  CR6   0   0.509  -3.4543  -4.3396  -0.7135
 CKM  C6   C  CR6   0  -0.171   2.2336  -2.8071   0.4400
 CKM  C    C  CH2   0  -0.288   5.9592  -0.8422  -1.3242
 CKM  C1   C  CH2   0  -0.297   5.0420   1.1874  -0.3618
 CKM  C38  C  CH1   0  -0.115   4.5412  -1.3320  -1.6374
 CKM  C39  C  CH3   0  -0.700   4.4651  -2.8355  -1.8402
 CKM  C4   C  CH2   0  -0.424   2.5337   1.5120  -0.0168
 CKM  C23  C  CH1   0  -0.405  -2.9028  -0.3067   0.6242
 CKM  N3   N  N     0  -0.603   3.5783  -0.7631  -0.6536
 CKM  N    N  NH1   0  -0.584   6.0731   0.6024  -1.2009
 CKM  O21  O  O     0  -0.453  -1.4583   1.8539   1.8243
 CKM  F37  F  F     0  -0.317  -7.5277   2.7742  -0.2815
 CKM  F36  F  F     0  -0.317  -3.6087  -5.6071  -1.1328
 CKM  F    F  F     0  -0.314   3.3058   5.1856   0.1131
 CKM  S    S  S     0   1.370   3.4205  -1.5371   0.8001
 CKM  H1   H  HCH1  0   0.261   3.4895   0.8994  -1.7963
 CKM  H2   H  HCR6  0   0.274   1.0199  -1.5365  -0.8018
 CKM  H3   H  HCR6  0   0.265  -0.4625  -5.4875  -0.1040
 CKM  H4   H  HCR6  0   0.271   1.5353  -6.0024   1.2558
 CKM  H5   H  HCR6  0   0.281   3.2695  -4.2893   1.6094
 CKM  H6   H  HCH2  0   0.263   1.6864   2.4803  -1.7449
 CKM  H7   H  HCH2  0   0.272   3.1446   3.2275  -1.1835
 CKM  H8   H  HCR6  0   0.266  -1.6987   4.4342   1.1446
 CKM  H9   H  HNH1  0   0.413  -0.3738   2.1002  -1.1128
 CKM  H10  H  HCH2  0   0.272  -1.6406   0.3175  -1.0452
 CKM  H11  H  HCH2  0   0.300  -0.7945  -0.4363   0.2806
 CKM  H12  H  HCR6  0   0.270  -0.7260  -3.2465  -1.1198
 CKM  H13  H  HCR6  0   0.271  -0.5688   6.4797   1.9228
 CKM  H15  H  HCR6  0   0.262  -5.1622  -0.2087   2.0708
 CKM  H16  H  HCR6  0   0.263  -2.7917  -2.5944   2.0764
 CKM  H17  H  HCR6  0   0.262  -3.4986  -1.2029  -1.9115
 CKM  H18  H  HCR6  0   0.279   1.8397   6.8361   1.4200
 CKM  H19  H  HCR6  0   0.280  -5.4201   2.8495  -1.7952
 CKM  H20  H  HCR6  0   0.279  -7.2031   1.1175   1.6907
 CKM  H21  H  HCR6  0   0.281  -3.0983  -4.9220   1.3188
 CKM  H22  H  HCR6  0   0.281  -3.7833  -3.5252  -2.6708
 CKM  H23  H  HCH2  0   0.234   6.3088  -1.3125  -0.4025
 CKM  H24  H  HCH2  0   0.242   6.6293  -1.1722  -2.1207
 CKM  H25  H  HCH2  0   0.243   5.1094   2.2746  -0.4440
 CKM  H26  H  HCH2  0   0.230   5.2364   0.9405   0.6880
 CKM  H27  H  HCH1  0   0.262   4.2343  -0.8761  -2.5840
 CKM  H28  H  HCH3  0   0.239   4.8198  -3.4079  -0.9853
 CKM  H29  H  HCH3  0   0.250   3.4544  -3.1579  -2.0850
 CKM  H30  H  HCH3  0   0.253   5.1032  -3.0902  -2.6868
 CKM  H31  H  HCH2  0   0.232   1.6299   0.9131   0.0814
 CKM  H32  H  HCH2  0   0.250   2.8420   1.7926   0.9905
 CKM  H33  H  HCH1  0   0.280  -2.7730  -0.3516   1.7080
 CKM  H34  H  HNH1  0   0.347   6.0076   1.0138  -2.1242
 CKM  N19  N  NH1   0  -0.748  -0.5724   2.4317  -0.1806
 CKM  O    O  OS    0  -0.644   2.8024  -0.6196   1.7463
 CKM  O5   O  OS    0  -0.646   4.6503  -2.1920   1.2332
 CKM  H14  H  HCR6  0   0.258  -3.3910   1.5331  -1.4236

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
 CKM  F36  C33  single    1.344  0.020  1.344
 CKM  C33  C32  aromatic  1.379  0.020  1.379
 CKM  C33  C34  aromatic  1.383  0.020  1.383
 CKM  C32  C31  aromatic  1.389  0.020  1.389
 CKM  C34  C35  aromatic  1.387  0.020  1.387
 CKM  C31  C24  aromatic  1.390  0.020  1.390
 CKM  F37  C28  single    1.344  0.020  1.344
 CKM  C35  C24  aromatic  1.393  0.020  1.393
 CKM  C29  C28  aromatic  1.382  0.020  1.382
 CKM  C29  C30  aromatic  1.385  0.020  1.385
 CKM  C24  C23  single    1.515  0.020  1.515
 CKM  C28  C27  aromatic  1.379  0.020  1.379
 CKM  C30  C25  aromatic  1.394  0.020  1.394
 CKM  C27  C26  aromatic  1.390  0.020  1.390
 CKM  C10  C9   aromatic  1.387  0.020  1.387
 CKM  C10  C11  aromatic  1.389  0.020  1.389
 CKM  C25  C26  aromatic  1.391  0.020  1.391
 CKM  C25  C23  single    1.513  0.020  1.513
 CKM  C9   C8   aromatic  1.390  0.020  1.390
 CKM  C23  C22  single    1.527  0.020  1.527
 CKM  C11  C6   aromatic  1.386  0.020  1.386
 CKM  C8   C7   aromatic  1.385  0.020  1.385
 CKM  C22  C20  single    1.514  0.020  1.514
 CKM  O    S    double    1.456  0.020  1.456
 CKM  C6   C7   aromatic  1.389  0.020  1.389
 CKM  C6   S    single    1.775  0.020  1.775
 CKM  S    O5   double    1.459  0.020  1.459
 CKM  S    N3   single    1.654  0.020  1.654
 CKM  C20  N19  single    1.359  0.020  1.359
 CKM  C20  O21  double    1.215  0.020  1.215
 CKM  C1   C2   single    1.529  0.020  1.529
 CKM  C1   N    single    1.452  0.020  1.452
 CKM  C2   N3   single    1.485  0.020  1.485
 CKM  C2   C4   single    1.529  0.020  1.529
 CKM  N19  C14  single    1.409  0.020  1.409
 CKM  N3   C38  single    1.490  0.020  1.490
 CKM  C4   C12  single    1.536  0.020  1.536
 CKM  C12  C13  single    1.504  0.020  1.504
 CKM  N    C    single    1.454  0.020  1.454
 CKM  C    C38  single    1.532  0.020  1.532
 CKM  C38  C39  single    1.519  0.020  1.519
 CKM  C14  C13  aromatic  1.401  0.020  1.401
 CKM  C14  C15  aromatic  1.391  0.020  1.391
 CKM  C13  C18  aromatic  1.388  0.020  1.388
 CKM  C15  C16  aromatic  1.385  0.020  1.385
 CKM  C18  F    single    1.345  0.020  1.345
 CKM  C18  C17  aromatic  1.380  0.020  1.380
 CKM  C16  C17  aromatic  1.386  0.020  1.386
 CKM  C2   H1   single    0.970  0.020  1.090
 CKM  C7   H2   single    0.930  0.020  1.080
 CKM  C9   H3   single    0.930  0.020  1.080
 CKM  C10  H4   single    0.930  0.020  1.080
 CKM  C11  H5   single    0.930  0.020  1.080
 CKM  C12  H6   single    0.970  0.020  1.090
 CKM  C12  H7   single    0.970  0.020  1.090
 CKM  C15  H8   single    0.930  0.020  1.080
 CKM  N19  H9   single    0.860  0.020  1.020
 CKM  C22  H10  single    0.970  0.020  1.090
 CKM  C22  H11  single    0.970  0.020  1.090
 CKM  C8   H12  single    0.930  0.020  1.080
 CKM  C16  H13  single    0.930  0.020  1.080
 CKM  C26  H14  single    0.930  0.020  1.080
 CKM  C30  H15  single    0.930  0.020  1.080
 CKM  C31  H16  single    0.930  0.020  1.080
 CKM  C35  H17  single    0.930  0.020  1.080
 CKM  C17  H18  single    0.930  0.020  1.080
 CKM  C27  H19  single    0.930  0.020  1.080
 CKM  C29  H20  single    0.930  0.020  1.080
 CKM  C32  H21  single    0.930  0.020  1.080
 CKM  C34  H22  single    0.930  0.020  1.080
 CKM  C    H23  single    0.970  0.020  1.090
 CKM  C    H24  single    0.970  0.020  1.090
 CKM  C1   H25  single    0.970  0.020  1.090
 CKM  C1   H26  single    0.970  0.020  1.090
 CKM  C38  H27  single    0.970  0.020  1.090
 CKM  C39  H28  single    0.970  0.020  1.090
 CKM  C39  H29  single    0.970  0.020  1.090
 CKM  C39  H30  single    0.970  0.020  1.090
 CKM  C4   H31  single    0.970  0.020  1.090
 CKM  C4   H32  single    0.970  0.020  1.090
 CKM  C23  H33  single    0.970  0.020  1.090
 CKM  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
 CKM  H1   C2   N3   101.88  3.000
 CKM  H1   C2   C4   105.87  3.000
 CKM  N3   C2   C4   117.99  3.000
 CKM  H1   C2   C1   107.58  3.000
 CKM  C4   C2   C1   113.22  3.000
 CKM  N3   C2   C1   109.15  3.000
 CKM  H2   C7   C6   120.55  3.000
 CKM  H2   C7   C8   120.17  3.000
 CKM  C6   C7   C8   119.24  3.000
 CKM  H3   C9   C8   119.87  3.000
 CKM  H3   C9   C10  119.92  3.000
 CKM  C8   C9   C10  120.21  3.000
 CKM  H4   C10  C11  119.53  3.000
 CKM  H4   C10  C9   120.20  3.000
 CKM  C11  C10  C9   120.27  3.000
 CKM  H5   C11  C6   121.05  3.000
 CKM  H5   C11  C10  120.03  3.000
 CKM  C6   C11  C10  118.92  3.000
 CKM  H7   C12  H6   104.99  3.000
 CKM  H7   C12  C4   109.74  3.000
 CKM  H6   C12  C4   108.86  3.000
 CKM  H7   C12  C13  109.17  3.000
 CKM  H6   C12  C13  110.16  3.000
 CKM  C4   C12  C13  113.57  3.000
 CKM  C14  C13  C18  116.34  3.000
 CKM  C18  C13  C12  121.23  3.000
 CKM  C14  C13  C12  122.42  3.000
 CKM  H8   C15  C14  120.12  3.000
 CKM  H8   C15  C16  119.92  3.000
 CKM  C14  C15  C16  119.95  3.000
 CKM  F    C18  C17  117.72  3.000
 CKM  C17  C18  C13  123.82  3.000
 CKM  F    C18  C13  118.46  3.000
 CKM  O21  C20  C22  122.21  3.000
 CKM  O21  C20  N19  123.29  3.000
 CKM  C22  C20  N19  114.45  3.000
 CKM  H11  C22  H10  105.71  3.000
 CKM  H11  C22  C23  108.23  3.000
 CKM  H10  C22  C23  111.88  3.000
 CKM  H11  C22  C20  106.58  3.000
 CKM  H10  C22  C20  111.46  3.000
 CKM  C23  C22  C20  112.54  3.000
 CKM  H12  C8   C9   120.30  3.000
 CKM  H12  C8   C7   119.68  3.000
 CKM  C9   C8   C7   120.02  3.000
 CKM  H13  C16  C17  119.73  3.000
 CKM  H13  C16  C15  119.90  3.000
 CKM  C17  C16  C15  120.37  3.000
 CKM  H14  C26  C25  120.95  3.000
 CKM  H14  C26  C27  117.77  3.000
 CKM  C25  C26  C27  121.29  3.000
 CKM  H15  C30  C25  119.64  3.000
 CKM  H15  C30  C29  118.77  3.000
 CKM  C25  C30  C29  121.59  3.000
 CKM  H16  C31  C24  119.68  3.000
 CKM  H16  C31  C32  118.90  3.000
 CKM  C24  C31  C32  121.42  3.000
 CKM  H17  C35  C24  120.33  3.000
 CKM  H17  C35  C34  118.48  3.000
 CKM  C24  C35  C34  121.18  3.000
 CKM  H18  C17  C16  121.42  3.000
 CKM  H18  C17  C18  120.34  3.000
 CKM  C16  C17  C18  118.25  3.000
 CKM  H19  C27  C28  120.61  3.000
 CKM  H19  C27  C26  120.70  3.000
 CKM  C28  C27  C26  118.69  3.000
 CKM  H20  C29  C28  120.60  3.000
 CKM  H20  C29  C30  120.95  3.000
 CKM  C28  C29  C30  118.45  3.000
 CKM  H21  C32  C33  120.71  3.000
 CKM  H21  C32  C31  120.85  3.000
 CKM  C33  C32  C31  118.44  3.000
 CKM  H22  C34  C33  120.49  3.000
 CKM  H22  C34  C35  120.92  3.000
 CKM  C33  C34  C35  118.59  3.000
 CKM  C23  C25  C30  118.70  3.000
 CKM  C23  C25  C26  123.15  3.000
 CKM  C30  C25  C26  118.14  3.000
 CKM  C23  C24  C35  121.46  3.000
 CKM  C23  C24  C31  120.13  3.000
 CKM  C35  C24  C31  118.40  3.000
 CKM  N19  C14  C15  119.97  3.000
 CKM  C15  C14  C13  121.26  3.000
 CKM  N19  C14  C13  118.77  3.000
 CKM  F37  C28  C29  118.99  3.000
 CKM  C29  C28  C27  121.84  3.000
 CKM  F37  C28  C27  119.17  3.000
 CKM  F36  C33  C34  118.96  3.000
 CKM  C34  C33  C32  121.97  3.000
 CKM  F36  C33  C32  119.07  3.000
 CKM  S    C6   C11  118.87  3.000
 CKM  S    C6   C7   119.62  3.000
 CKM  C11  C6   C7   121.34  3.000
 CKM  H24  C    H23  106.80  3.000
 CKM  H24  C    N    108.30  3.000
 CKM  H23  C    N    109.33  3.000
 CKM  H24  C    C38  108.80  3.000
 CKM  H23  C    C38  109.33  3.000
 CKM  N    C    C38  114.03  3.000
 CKM  H26  C1   H25  106.58  3.000
 CKM  H26  C1   N    109.68  3.000
 CKM  H25  C1   N    108.28  3.000
 CKM  H26  C1   C2   108.77  3.000
 CKM  H25  C1   C2   110.10  3.000
 CKM  N    C1   C2   113.21  3.000
 CKM  H27  C38  N3   103.35  3.000
 CKM  H27  C38  C39  106.42  3.000
 CKM  N3   C38  C39  115.71  3.000
 CKM  H27  C38  C    107.64  3.000
 CKM  C39  C38  C    112.95  3.000
 CKM  N3   C38  C    109.94  3.000
 CKM  H30  C39  H29  107.43  3.000
 CKM  H30  C39  H28  107.24  3.000
 CKM  H29  C39  H28  108.87  3.000
 CKM  H30  C39  C38  107.79  3.000
 CKM  H29  C39  C38  111.69  3.000
 CKM  H28  C39  C38  113.54  3.000
 CKM  H32  C4   H31  107.04  3.000
 CKM  H32  C4   C12  109.81  3.000
 CKM  H31  C4   C12  109.20  3.000
 CKM  H32  C4   C2   110.97  3.000
 CKM  H31  C4   C2   110.69  3.000
 CKM  C12  C4   C2   109.09  3.000
 CKM  H33  C23  C24  107.06  3.000
 CKM  H33  C23  C25  107.06  3.000
 CKM  C24  C23  C25  111.31  3.000
 CKM  H33  C23  C22  106.89  3.000
 CKM  C25  C23  C22  113.73  3.000
 CKM  C24  C23  C22  110.41  3.000
 CKM  S    N3   C38  117.60  3.000
 CKM  C38  N3   C2   109.03  3.000
 CKM  S    N3   C2   120.82  3.000
 CKM  H34  N    C1   108.49  3.000
 CKM  H34  N    C    108.73  3.000
 CKM  C1   N    C    113.17  3.000
 CKM  O5   S    O    116.60  3.000
 CKM  O5   S    N3   112.98  3.000
 CKM  O    S    N3   108.47  3.000
 CKM  N3   S    C6   102.73  3.000
 CKM  O5   S    C6   107.62  3.000
 CKM  O    S    C6   107.39  3.000
 CKM  H9   N19  C14  117.37  3.000
 CKM  H9   N19  C20  117.59  3.000
 CKM  C14  N19  C20  123.90  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
 CKM  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 CKM  CONST_02  C10  C11  C6   C7      0.00   0.0  0
 CKM  CONST_03  C6   C11  C10  C9      0.00   0.0  0
 CKM  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 CKM  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 CKM  CONST_06  C8   C7   C6   C11     0.00   0.0  0
 CKM  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 CKM  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 CKM  CONST_09  C18  C13  C14  C15     0.00   0.0  0
 CKM  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 CKM  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 CKM  CONST_12  C29  C30  C25  C26     0.00   0.0  0
 CKM  CONST_13  C27  C28  C29  C30     0.00   0.0  0
 CKM  CONST_14  C27  C26  C25  C30     0.00   0.0  0
 CKM  CONST_15  C34  C33  C32  C31     0.00   0.0  0
 CKM  CONST_16  C34  C35  C24  C31     0.00   0.0  0
 CKM  CONST_17  C32  C33  C34  C35     0.00   0.0  0
 CKM  CONST_18  C32  C31  C24  C35     0.00   0.0  0
 CKM  CONST_19  C14  C13  C18  C17     0.00   0.0  0
 CKM  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 CKM  CONST_21  C28  C29  C30  C25     0.00   0.0  0
 CKM  CONST_22  C28  C27  C26  C25     0.00   0.0  0
 CKM  CONST_23  C33  C32  C31  C24     0.00   0.0  0
 CKM  CONST_24  C33  C34  C35  C24     0.00   0.0  0
 CKM  CONST_25  S    C6   C11  C10   180.00   0.0  0
 CKM  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 CKM  CONST_27  C17  C18  C13  C12   180.00   0.0  0
 CKM  CONST_28  N19  C14  C13  C18   180.00   0.0  0
 CKM  CONST_29  C16  C15  C14  N19   180.00   0.0  0
 CKM  CONST_30  S    C6   C7   C8    180.00   0.0  0
 CKM  CONST_31  F    C18  C17  C16   180.00   0.0  0
 CKM  CONST_32  F37  C28  C27  C26   180.00   0.0  0
 CKM  CONST_33  F37  C28  C29  C30   180.00   0.0  0
 CKM  CONST_34  F36  C33  C32  C31   180.00   0.0  0
 CKM  CONST_35  F36  C33  C34  C35   180.00   0.0  0
 CKM  CONST_36  C23  C25  C26  C27   180.00   0.0  0
 CKM  CONST_37  C23  C25  C30  C29   180.00   0.0  0
 CKM  CONST_38  C23  C24  C31  C32   180.00   0.0  0
 CKM  CONST_39  C23  C24  C35  C34   180.00   0.0  0
 CKM  CONST_40  F    C18  C13  C14   180.00   0.0  0
 CKM  CONST_41  H3   C9   C8   C7    180.00   0.0  0
 CKM  CONST_42  H5   C11  C6   C7    180.00   0.0  0
 CKM  CONST_43  H2   C7   C8   C9    180.00   0.0  0
 CKM  CONST_44  H12  C8   C9   C10   180.00   0.0  0
 CKM  CONST_45  H8   C15  C14  C13   180.00   0.0  0
 CKM  CONST_46  H18  C17  C18  C13   180.00   0.0  0
 CKM  CONST_47  H13  C16  C17  C18   180.00   0.0  0
 CKM  CONST_48  H4   C10  C9   C8    180.00   0.0  0
 CKM  CONST_49  H15  C30  C25  C26   180.00   0.0  0
 CKM  CONST_50  H14  C26  C25  C30   180.00   0.0  0
 CKM  CONST_51  H17  C35  C24  C31   180.00   0.0  0
 CKM  CONST_52  H16  C31  C24  C35   180.00   0.0  0
 CKM  CONST_53  H20  C29  C28  C27   180.00   0.0  0
 CKM  CONST_54  H19  C27  C28  C29   180.00   0.0  0
 CKM  CONST_55  H22  C34  C33  C32   180.00   0.0  0
 CKM  CONST_56  H21  C32  C33  C34   180.00   0.0  0
 CKM  CONST_60  C14  N19  C20  C22   180.00   0.0  0
 CKM  CONST_61  O21  C20  N19  C14     0.00   0.0  0
 CKM  Var_01    C    N    C1   C2    -49.25  30.0  1
 CKM  Var_02    C38  C    N    C1     47.22  30.0  1
 CKM  Var_03    C6   S    N3   C2    137.35  30.0  2
 CKM  Var_04    N3   S    C6   C7    -43.02  30.0  2
 CKM  Var_05    C24  C23  C25  C26   -99.50  30.0  2
 CKM  Var_06    C25  C23  C24  C31  -122.05  30.0  2
 CKM  Var_07    C13  C12  C4   C2   -165.16  30.0  3
 CKM  Var_08    C4   C12  C13  C18   106.97  30.0  1
 CKM  Var_09    C23  C22  C20  N19  -148.30  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
 CKM  chir_01  C2   C1  N3   C4  negativ
 CKM  chir_02  C38  N3  C39  C   positiv

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

