# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:55:51 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC2CCCCCCC2
#
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
 V90  V90  2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide  ligand  49  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V90
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
 V90  F18  F  F     0  -0.294   1.6822  -1.7787  -0.9514
 V90  C5   C  CR6   0   0.614   1.4479  -0.6522  -0.2723
 V90  C6   C  CR6   0  -0.560   2.4705  -0.1338   0.4972
 V90  S12  S  S2    0   0.058   4.0356  -0.9262   0.6192
 V90  C13  C  CH2   0  -0.572   4.7012  -0.5789  -1.0450
 V90  C14  C  CH2   0  -0.138   6.1730  -0.9557  -1.0494
 V90  O15  O  OH1   0  -0.666   6.6583  -0.7057  -2.3463
 V90  C1   C  CR6   0   0.468   2.1901   0.9913   1.2578
 V90  F17  F  F     0  -0.283   3.1089   1.5006   2.0718
 V90  C4   C  CR6   0   0.231   0.1688  -0.0922  -0.3783
 V90  C3   C  CR6   0  -0.512  -0.0422   1.1049   0.3368
 V90  S8   S  S     0   1.360  -1.4635   2.1590   0.0719
 V90  O10  O  OS    0  -0.627  -2.2008   1.7507  -1.1067
 V90  N11  N  NC2   0  -0.879  -2.4039   1.7753   1.3705
 V90  O9   O  OS    0  -0.631  -0.9673   3.5242   0.1045
 V90  C2   C  CR6   0   0.502   0.9543   1.5913   1.1803
 V90  F16  F  F     0  -0.289   0.7347   2.6533   1.9509
 V90  N7   N  NH1   0  -0.653  -0.7849  -0.7162  -1.1483
 V90  C19  C  CH1   0  -0.114  -1.9946  -1.2621  -0.5082
 V90  C26  C  CH2   0  -0.435  -2.9749  -1.5959  -1.6245
 V90  C25  C  CH2   0  -0.449  -4.3872  -1.9879  -1.1904
 V90  C24  C  CH2   0  -0.448  -5.0015  -1.0957  -0.0997
 V90  C23  C  CH2   0  -0.429  -4.9920  -1.6869   1.3102
 V90  C22  C  CH2   0  -0.449  -3.6438  -1.9371   1.9871
 V90  C21  C  CH2   0  -0.446  -2.7413  -2.9799   1.3109
 V90  C20  C  CH2   0  -0.417  -1.6266  -2.4148   0.4257
 V90  H1   H  HCH2  0   0.281   4.1569  -1.1591  -1.7891
 V90  H2   H  HCH2  0   0.287   4.5773   0.4832  -1.2555
 V90  H3   H  HCH2  0   0.212   6.7012  -0.3628  -0.2930
 V90  H4   H  HCH2  0   0.212   6.2837  -2.0112  -0.7703
 V90  H5   H  HOH1  0   0.460   7.5863  -0.9564  -2.3733
 V90  H6   H  HNC2  0   0.422  -2.0648   2.1645   2.2448
 V90  H7   H  HNC2  0   0.427  -3.3751   2.0320   1.2210
 V90  H8   H  HNH1  0   0.374  -0.3743  -1.4035  -1.7652
 V90  H9   H  HCH1  0   0.249  -2.4299  -0.4659   0.0919
 V90  H10  H  HCH2  0   0.234  -3.0428  -0.7061  -2.2550
 V90  H11  H  HCH2  0   0.219  -2.5545  -2.3888  -2.2532
 V90  H12  H  HCH2  0   0.235  -5.0142  -1.9454  -2.0840
 V90  H13  H  HCH2  0   0.223  -4.4181  -3.0315  -0.8722
 V90  H14  H  HCH2  0   0.216  -4.5174  -0.1132  -0.0971
 V90  H15  H  HCH2  0   0.231  -6.0459  -0.8993  -0.3535
 V90  H16  H  HCH2  0   0.220  -5.5718  -1.0217   1.9572
 V90  H17  H  HCH2  0   0.209  -5.5466  -2.6320   1.2861
 V90  H18  H  HCH2  0   0.223  -3.1078  -0.9909   2.1117
 V90  H19  H  HCH2  0   0.229  -3.8627  -2.2781   3.0022
 V90  H20  H  HCH2  0   0.235  -2.2490  -3.5768   2.0824
 V90  H21  H  HCH2  0   0.223  -3.3567  -3.6917   0.7570
 V90  H22  H  HCH2  0   0.220  -1.1793  -3.2262  -0.1585
 V90  H23  H  HCH2  0   0.220  -0.8389  -2.0470   1.0919

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
 V90  C22  C23  single    1.529  0.020  1.529
 V90  C22  C21  single    1.536  0.020  1.536
 V90  C23  C24  single    1.529  0.020  1.529
 V90  C24  C25  single    1.537  0.020  1.537
 V90  O15  C14  single    1.407  0.020  1.407
 V90  C21  C20  single    1.532  0.020  1.532
 V90  C14  C13  single    1.519  0.020  1.519
 V90  C25  C26  single    1.529  0.020  1.529
 V90  C20  C19  single    1.529  0.020  1.529
 V90  C13  S12  single    1.826  0.020  1.826
 V90  C26  C19  single    1.523  0.020  1.523
 V90  C19  N7   single    1.473  0.020  1.473
 V90  F18  C5   single    1.336  0.020  1.336
 V90  S12  C6   single    1.758  0.020  1.758
 V90  C5   C6   aromatic  1.381  0.020  1.381
 V90  C5   C4   aromatic  1.400  0.020  1.400
 V90  N7   C4   single    1.375  0.020  1.375
 V90  C6   C1   aromatic  1.387  0.020  1.387
 V90  C4   C3   aromatic  1.410  0.020  1.410
 V90  C1   F17  single    1.329  0.020  1.329
 V90  C1   C2   aromatic  1.376  0.020  1.376
 V90  C3   C2   aromatic  1.393  0.020  1.393
 V90  C3   S8   single    1.789  0.020  1.789
 V90  N11  S8   single    1.649  0.020  1.649
 V90  C2   F16  single    1.330  0.020  1.330
 V90  O10  S8   double    1.449  0.020  1.449
 V90  S8   O9   double    1.453  0.020  1.453
 V90  C13  H1   single    0.970  0.020  1.090
 V90  C13  H2   single    0.970  0.020  1.090
 V90  C14  H3   single    0.970  0.020  1.090
 V90  C14  H4   single    0.970  0.020  1.090
 V90  O15  H5   single    0.850  0.020  0.980
 V90  N11  H6   single    0.890  0.020  1.040
 V90  N11  H7   single    0.890  0.020  1.040
 V90  N7   H8   single    0.890  0.020  1.040
 V90  C19  H9   single    0.970  0.020  1.090
 V90  C26  H10  single    0.970  0.020  1.090
 V90  C26  H11  single    0.970  0.020  1.090
 V90  C25  H12  single    0.970  0.020  1.090
 V90  C25  H13  single    0.970  0.020  1.090
 V90  C24  H14  single    0.970  0.020  1.090
 V90  C24  H15  single    0.970  0.020  1.090
 V90  C23  H16  single    0.970  0.020  1.090
 V90  C23  H17  single    0.970  0.020  1.090
 V90  C22  H18  single    0.970  0.020  1.090
 V90  C22  H19  single    0.970  0.020  1.090
 V90  C21  H20  single    0.970  0.020  1.090
 V90  C21  H21  single    0.970  0.020  1.090
 V90  C20  H22  single    0.970  0.020  1.090
 V90  C20  H23  single    0.970  0.020  1.090

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
 V90  C4   C5   C6   124.65  3.000
 V90  C4   C5   F18  117.32  3.000
 V90  C6   C5   F18  118.03  3.000
 V90  C1   C6   S12  120.49  3.000
 V90  C1   C6   C5   117.42  3.000
 V90  S12  C6   C5   121.91  3.000
 V90  C13  S12  C6   100.11  3.000
 V90  H2   C13  H1   109.29  3.000
 V90  H2   C13  C14  110.56  3.000
 V90  H1   C13  C14  110.49  3.000
 V90  H2   C13  S12  108.66  3.000
 V90  H1   C13  S12  109.83  3.000
 V90  C14  C13  S12  107.98  3.000
 V90  H4   C14  H3   107.22  3.000
 V90  H4   C14  O15  111.74  3.000
 V90  H3   C14  O15  111.93  3.000
 V90  H4   C14  C13  109.61  3.000
 V90  H3   C14  C13  109.30  3.000
 V90  O15  C14  C13  107.02  3.000
 V90  H5   O15  C14  108.20  3.000
 V90  C2   C1   F17  119.23  3.000
 V90  C2   C1   C6   120.30  3.000
 V90  F17  C1   C6   120.47  3.000
 V90  N7   C4   C3   124.42  3.000
 V90  C3   C4   C5   115.96  3.000
 V90  N7   C4   C5   119.62  3.000
 V90  C2   C3   S8   116.88  3.000
 V90  S8   C3   C4   122.95  3.000
 V90  C2   C3   C4   119.76  3.000
 V90  O9   S8   N11  113.32  3.000
 V90  O9   S8   O10  117.18  3.000
 V90  N11  S8   O10  106.55  3.000
 V90  O9   S8   C3   106.19  3.000
 V90  O10  S8   C3   111.01  3.000
 V90  N11  S8   C3   101.50  3.000
 V90  H7   N11  H6   110.45  3.000
 V90  H7   N11  S8   111.76  3.000
 V90  H6   N11  S8   113.49  3.000
 V90  F16  C2   C3   120.75  3.000
 V90  F16  C2   C1   117.63  3.000
 V90  C3   C2   C1   121.62  3.000
 V90  H8   N7   C19  110.29  3.000
 V90  H8   N7   C4   111.62  3.000
 V90  C19  N7   C4   119.61  3.000
 V90  H9   C19  C20  108.13  3.000
 V90  H9   C19  C26  107.89  3.000
 V90  C20  C19  C26  115.95  3.000
 V90  H9   C19  N7   107.28  3.000
 V90  C26  C19  N7   106.94  3.000
 V90  C20  C19  N7   110.31  3.000
 V90  H11  C26  H10  106.38  3.000
 V90  H11  C26  C25  109.38  3.000
 V90  H10  C26  C25  108.38  3.000
 V90  H11  C26  C19  109.41  3.000
 V90  H10  C26  C19  106.53  3.000
 V90  C25  C26  C19  116.29  3.000
 V90  H13  C25  H12  105.04  3.000
 V90  H13  C25  C24  109.68  3.000
 V90  H12  C25  C24  109.17  3.000
 V90  H13  C25  C26  110.74  3.000
 V90  H12  C25  C26  106.74  3.000
 V90  C24  C25  C26  114.95  3.000
 V90  H15  C24  H14  105.17  3.000
 V90  H15  C24  C23  106.83  3.000
 V90  H14  C24  C23  109.99  3.000
 V90  H15  C24  C25  108.76  3.000
 V90  H14  C24  C25  110.23  3.000
 V90  C23  C24  C25  115.30  3.000
 V90  H17  C23  H16  105.60  3.000
 V90  H17  C23  C22  108.35  3.000
 V90  H16  C23  C22  107.75  3.000
 V90  H17  C23  C24  108.06  3.000
 V90  H16  C23  C24  107.88  3.000
 V90  C22  C23  C24  118.49  3.000
 V90  H19  C22  H18  105.19  3.000
 V90  H19  C22  C21  108.34  3.000
 V90  H18  C22  C21  110.44  3.000
 V90  H19  C22  C23  106.60  3.000
 V90  H18  C22  C23  109.92  3.000
 V90  C21  C22  C23  115.74  3.000
 V90  H21  C21  H20  104.83  3.000
 V90  H21  C21  C20  110.95  3.000
 V90  H20  C21  C20  106.36  3.000
 V90  H21  C21  C22  109.56  3.000
 V90  H20  C21  C22  108.95  3.000
 V90  C20  C21  C22  115.57  3.000
 V90  H23  C20  H22  106.24  3.000
 V90  H23  C20  C21  107.21  3.000
 V90  H22  C20  C21  109.40  3.000
 V90  H23  C20  C19  106.95  3.000
 V90  H22  C20  C19  109.34  3.000
 V90  C21  C20  C19  117.14  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
 V90  CONST_01  C2   C1   C6   C5      0.00   0.0  0
 V90  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 V90  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 V90  CONST_04  C3   C2   C1   C6      0.00   0.0  0
 V90  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 V90  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 V90  CONST_07  C1   C6   C5   F18   180.00   0.0  0
 V90  CONST_08  C3   C4   C5   F18   180.00   0.0  0
 V90  CONST_09  F17  C1   C6   C5    180.00   0.0  0
 V90  CONST_10  S8   C3   C4   C5    180.00   0.0  0
 V90  CONST_11  N7   C4   C5   C6    180.00   0.0  0
 V90  CONST_12  F16  C2   C1   C6    180.00   0.0  0
 V90  CONST_13  C4   C5   C6   S12   180.00   0.0  0
 V90  CONST_14  C2   C1   C6   S12   180.00   0.0  0
 V90  CONST_15  S8   C3   C2   C1    180.00   0.0  0
 V90  CONST_16  C3   C2   C1   F17   180.00   0.0  0
 V90  CONST_17  F16  C2   C3   C4    180.00   0.0  0
 V90  CONST_18  N7   C4   C3   C2    180.00   0.0  0
 V90  Var_01    C1   C6   S12  C13  -112.92  30.0  2
 V90  Var_02    N11  S8   C3   C4    102.55  30.0  2
 V90  Var_03    C14  C13  S12  C6    169.12  30.0  1
 V90  Var_04    H6   N11  S8   C3     74.09  30.0  3
 V90  Var_05    O15  C14  C13  S12   178.84  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
 V90  chir_01  C19  C20  C26  N7  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
 V90  plan-1  F18  0.020
 V90  plan-1  C5   0.020
 V90  plan-1  C6   0.020
 V90  plan-1  S12  0.020
 V90  plan-1  C1   0.020
 V90  plan-1  F17  0.020
 V90  plan-1  C4   0.020
 V90  plan-1  C3   0.020
 V90  plan-1  S8   0.020
 V90  plan-1  C2   0.020
 V90  plan-1  F16  0.020
 V90  plan-1  N7   0.020
 V90  plan-2  C4   0.020
 V90  plan-2  N7   0.020
 V90  plan-2  C19  0.020
 V90  plan-2  H8   0.020

