# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:40:37 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3c(F)cccc3F
#
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
 Z67  Z67  4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide  ligand  41  28  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z67
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
 Z67  C1    C  CR5   0  -0.500  -1.7690  -0.3671  -0.1262
 Z67  C2    C  CR5   0   0.609  -0.7522  -1.1769  -0.6204
 Z67  N3    N  N     0  -0.477   0.5151  -0.7268  -0.4013
 Z67  C4    C  CR5   0   0.362   0.5137   0.3972   0.2447
 Z67  S5    S  S2    0   0.175  -1.0502   1.0246   0.6587
 Z67  C6    C  C     0   0.571  -3.1776  -0.6362  -0.2260
 Z67  N7    N  NH2   0  -0.833  -0.9027  -2.3193  -1.2996
 Z67  N8    N  NH1   0  -0.764   1.6097   1.0969   0.6125
 Z67  O9    O  O     0  -0.499  -3.6111  -1.6652  -0.7395
 Z67  C10   C  CR6   0  -0.228   5.6807   0.3699   0.1334
 Z67  C11   C  CR16  0  -0.204   4.7758  -0.5645  -0.3517
 Z67  C12   C  CR16  0  -0.298   3.4158  -0.3586  -0.2169
 Z67  C13   C  CR6   0   0.385   2.9505   0.7995   0.4149
 Z67  C14   C  CR16  0  -0.342   3.8731   1.7353   0.8947
 Z67  C15   C  CR16  0  -0.223   5.2302   1.5242   0.7590
 Z67  O17   O  OS    0  -0.669   7.6600  -1.3656   0.1868
 Z67  N18   N  NC2   0  -0.886   7.6484   0.3133  -1.6376
 Z67  O19   O  OS    0  -0.654   8.1169   1.0109   0.8154
 Z67  N20   N  NH1   0  -0.759  -4.0338   0.3040   0.2847
 Z67  C21   C  CR16  0  -0.231  -8.1915  -0.1914   0.0610
 Z67  C22   C  CR16  0  -0.437  -7.4431  -1.0455   0.8592
 Z67  C23   C  CR6   0   0.541  -6.0775  -0.8596   0.9268
 Z67  C24   C  CR6   0  -0.013  -5.4214   0.1351   0.2107
 Z67  C25   C  CR6   0   0.532  -6.2127   0.9601  -0.5786
 Z67  C26   C  CR16  0  -0.432  -7.5840   0.8254  -0.6607
 Z67  F27   F  F     0  -0.298  -5.6038   1.9252  -1.2752
 Z67  HN7   H  HNH2  0   0.409  -1.8152  -2.7367  -1.3638
 Z67  HN7A  H  HNH2  0   0.401  -0.0950  -2.8916  -1.4738
 Z67  HN8   H  HNH1  0   0.433   1.4374   1.9599   1.1070
 Z67  H11   H  HCR6  0   0.287   5.1188  -1.4679  -0.8384
 Z67  H12   H  HCR6  0   0.305   2.7272  -1.0955  -0.5952
 Z67  H14   H  HCR6  0   0.288   3.5241   2.6374   1.3818
 Z67  H15   H  HCR6  0   0.286   5.9220   2.2608   1.1431
 Z67  HN18  H  HNC2  0   0.414   7.6415   1.2987  -1.8811
 Z67  HN1A  H  HNC2  0   0.418   8.5104  -0.1202  -1.9559
 Z67  HN20  H  HNH1  0   0.410  -3.6954   1.2166   0.5490
 Z67  H21   H  HCR6  0   0.282  -9.2634  -0.3200   0.0027
 Z67  H22   H  HCR6  0   0.288  -7.9125  -1.8367   1.4278
 Z67  H26   H  HCR6  0   0.289  -8.1605   1.4938  -1.2855
 Z67  S16   S  S     0   1.360   7.4071   0.0534  -0.0231
 Z67  F28   F  F     0  -0.297  -5.3459  -1.6531   1.7112

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
 Z67  C2   C1    aromatic  1.391  0.020  1.391
 Z67  C1   C6    single    1.438  0.020  1.438
 Z67  C1   S5    aromatic  1.752  0.020  1.752
 Z67  N7   C2    single    1.338  0.020  1.338
 Z67  C2   N3    aromatic  1.363  0.020  1.363
 Z67  N3   C4    aromatic  1.296  0.020  1.296
 Z67  C4   N8    single    1.351  0.020  1.351
 Z67  C4   S5    aromatic  1.735  0.020  1.735
 Z67  O9   C6    double    1.229  0.020  1.229
 Z67  C6   N20   single    1.370  0.020  1.370
 Z67  N7   HN7   single    0.860  0.020  1.020
 Z67  N7   HN7A  single    0.860  0.020  1.020
 Z67  N8   C13   single    1.388  0.020  1.388
 Z67  N8   HN8   single    0.860  0.020  1.020
 Z67  C11  C10   aromatic  1.388  0.020  1.388
 Z67  C15  C10   aromatic  1.388  0.020  1.388
 Z67  C10  S16   single    1.762  0.020  1.762
 Z67  C12  C11   aromatic  1.382  0.020  1.382
 Z67  C11  H11   single    0.930  0.020  1.080
 Z67  C13  C12   aromatic  1.399  0.020  1.399
 Z67  C12  H12   single    0.930  0.020  1.080
 Z67  C13  C14   aromatic  1.399  0.020  1.399
 Z67  C14  C15   aromatic  1.380  0.020  1.380
 Z67  C14  H14   single    0.930  0.020  1.080
 Z67  C15  H15   single    0.930  0.020  1.080
 Z67  O17  S16   double    1.457  0.020  1.457
 Z67  S16  O19   double    1.457  0.020  1.457
 Z67  S16  N18   single    1.653  0.020  1.653
 Z67  N18  HN18  single    0.890  0.020  1.040
 Z67  N18  HN1A  single    0.890  0.020  1.040
 Z67  N20  C24   single    1.400  0.020  1.400
 Z67  N20  HN20  single    0.860  0.020  1.020
 Z67  C22  C21   aromatic  1.388  0.020  1.388
 Z67  C21  C26   aromatic  1.387  0.020  1.387
 Z67  C21  H21   single    0.930  0.020  1.080
 Z67  C23  C22   aromatic  1.380  0.020  1.380
 Z67  C22  H22   single    0.930  0.020  1.080
 Z67  F28  C23   single    1.334  0.020  1.334
 Z67  C23  C24   aromatic  1.390  0.020  1.390
 Z67  C24  C25   aromatic  1.389  0.020  1.389
 Z67  C25  F27   single    1.337  0.020  1.337
 Z67  C25  C26   aromatic  1.380  0.020  1.380
 Z67  C26  H26   single    0.930  0.020  1.080

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
 Z67  C6    C1   S5    125.58  3.000
 Z67  S5    C1   C2    108.78  3.000
 Z67  C6    C1   C2    125.64  3.000
 Z67  N7    C2   N3    117.94  3.000
 Z67  N3    C2   C1    115.50  3.000
 Z67  N7    C2   C1    126.55  3.000
 Z67  C4    N3   C2    111.44  3.000
 Z67  N8    C4   S5    118.61  3.000
 Z67  S5    C4   N3    115.68  3.000
 Z67  N8    C4   N3    125.71  3.000
 Z67  C4    S5   C1     88.61  3.000
 Z67  N20   C6   O9    120.66  3.000
 Z67  N20   C6   C1    117.25  3.000
 Z67  O9    C6   C1    122.09  3.000
 Z67  HN7A  N7   HN7   118.81  3.000
 Z67  HN7A  N7   C2    118.94  3.000
 Z67  HN7   N7   C2    119.28  3.000
 Z67  HN8   N8   C13   114.70  3.000
 Z67  HN8   N8   C4    115.95  3.000
 Z67  C13   N8   C4    129.35  3.000
 Z67  S16   C10  C15   120.48  3.000
 Z67  S16   C10  C11   119.12  3.000
 Z67  C15   C10  C11   120.38  3.000
 Z67  H11   C11  C12   118.70  3.000
 Z67  H11   C11  C10   120.83  3.000
 Z67  C12   C11  C10   120.46  3.000
 Z67  H12   C12  C13   120.82  3.000
 Z67  H12   C12  C11   119.53  3.000
 Z67  C13   C12  C11   119.65  3.000
 Z67  C14   C13  C12   119.30  3.000
 Z67  C14   C13  N8    116.43  3.000
 Z67  C12   C13  N8    124.27  3.000
 Z67  H14   C14  C15   119.25  3.000
 Z67  H14   C14  C13   119.93  3.000
 Z67  C15   C14  C13   120.82  3.000
 Z67  H15   C15  C14   119.34  3.000
 Z67  H15   C15  C10   121.27  3.000
 Z67  C14   C15  C10   119.38  3.000
 Z67  HN1A  N18  HN18  110.16  3.000
 Z67  HN1A  N18  S16   111.27  3.000
 Z67  HN18  N18  S16   112.70  3.000
 Z67  HN20  N20  C24   117.10  3.000
 Z67  HN20  N20  C6    120.59  3.000
 Z67  C24   N20  C6    121.12  3.000
 Z67  H21   C21  C26   119.56  3.000
 Z67  H21   C21  C22   119.50  3.000
 Z67  C26   C21  C22   120.94  3.000
 Z67  H22   C22  C23   120.16  3.000
 Z67  H22   C22  C21   121.23  3.000
 Z67  C23   C22  C21   118.61  3.000
 Z67  F28   C23  C24   118.01  3.000
 Z67  C24   C23  C22   122.57  3.000
 Z67  F28   C23  C22   119.42  3.000
 Z67  C25   C24  C23   116.66  3.000
 Z67  C25   C24  N20   121.54  3.000
 Z67  C23   C24  N20   121.80  3.000
 Z67  F27   C25  C26   119.47  3.000
 Z67  C26   C25  C24   122.80  3.000
 Z67  F27   C25  C24   117.73  3.000
 Z67  H26   C26  C25   120.24  3.000
 Z67  H26   C26  C21   121.35  3.000
 Z67  C25   C26  C21   118.41  3.000
 Z67  O19   S16  N18   112.81  3.000
 Z67  N18   S16  O17   105.58  3.000
 Z67  O19   S16  O17   118.21  3.000
 Z67  N18   S16  C10   101.62  3.000
 Z67  O19   S16  C10   107.95  3.000
 Z67  O17   S16  C10   109.40  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
 Z67  CONST_01  C4    N3   C2   C1     0.00   0.0  0
 Z67  CONST_02  N3    C4   S5   C1     0.00   0.0  0
 Z67  CONST_03  C4    S5   C1   C2     0.00   0.0  0
 Z67  CONST_04  S5    C4   N3   C2     0.00   0.0  0
 Z67  CONST_05  S5    C1   C2   N3     0.00   0.0  0
 Z67  CONST_06  C13   C12  C11  C10    0.00   0.0  0
 Z67  CONST_07  C13   C14  C15  C10    0.00   0.0  0
 Z67  CONST_08  C14   C15  C10  C11    0.00   0.0  0
 Z67  CONST_09  C14   C13  C12  C11    0.00   0.0  0
 Z67  CONST_10  C15   C10  C11  C12    0.00   0.0  0
 Z67  CONST_11  C15   C14  C13  C12    0.00   0.0  0
 Z67  CONST_12  C24   C23  C22  C21    0.00   0.0  0
 Z67  CONST_13  C24   C25  C26  C21    0.00   0.0  0
 Z67  CONST_14  C25   C26  C21  C22    0.00   0.0  0
 Z67  CONST_15  C25   C24  C23  C22    0.00   0.0  0
 Z67  CONST_16  C26   C21  C22  C23    0.00   0.0  0
 Z67  CONST_17  C26   C25  C24  C23    0.00   0.0  0
 Z67  CONST_18  N8    C4   S5   C1   180.00   0.0  0
 Z67  CONST_19  N8    C4   N3   C2   180.00   0.0  0
 Z67  CONST_20  C6    C1   C2   N3   180.00   0.0  0
 Z67  CONST_21  N7    C2   N3   C4   180.00   0.0  0
 Z67  CONST_22  C6    C1   S5   C4   180.00   0.0  0
 Z67  CONST_23  N7    C2   C1   S5   180.00   0.0  0
 Z67  CONST_24  C11   C12  C13  N8   180.00   0.0  0
 Z67  CONST_25  C15   C14  C13  N8   180.00   0.0  0
 Z67  CONST_26  S16   C10  C11  C12  180.00   0.0  0
 Z67  CONST_27  S16   C10  C15  C14  180.00   0.0  0
 Z67  CONST_28  C22   C23  C24  N20  180.00   0.0  0
 Z67  CONST_29  C26   C25  C24  N20  180.00   0.0  0
 Z67  CONST_30  F28   C23  C22  C21  180.00   0.0  0
 Z67  CONST_31  F27   C25  C26  C21  180.00   0.0  0
 Z67  CONST_32  F27   C25  C24  C23  180.00   0.0  0
 Z67  CONST_33  F28   C23  C24  C25  180.00   0.0  0
 Z67  CONST_34  H12   C12  C11  C10  180.00   0.0  0
 Z67  CONST_35  H14   C14  C15  C10  180.00   0.0  0
 Z67  CONST_36  H15   C15  C10  C11  180.00   0.0  0
 Z67  CONST_37  H11   C11  C12  C13  180.00   0.0  0
 Z67  CONST_38  H26   C26  C21  C22  180.00   0.0  0
 Z67  CONST_39  H21   C21  C22  C23  180.00   0.0  0
 Z67  CONST_40  H22   C22  C23  C24  180.00   0.0  0
 Z67  CONST_41  C24   N20  C6   C1   180.00   0.0  0
 Z67  CONST_44  HN7   N7   C2   C1     0.00   0.0  0
 Z67  CONST_45  HN7A  N7   C2   C1   180.00   0.0  0
 Z67  CONST_47  C24   N20  C6   O9     0.00   0.0  0
 Z67  Var_01    C13   N8   C4   N3    -0.71  30.0  2
 Z67  Var_02    C12   C13  N8   C4    -1.26  30.0  2
 Z67  Var_03    O9    C6   C1   C2     2.44  30.0  2
 Z67  Var_04    O17   S16  C10  C11  -37.47  30.0  2
 Z67  Var_05    HN18  N18  S16  C10   74.77  30.0  3

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
 Z67  plan-1  C1    0.020
 Z67  plan-1  C2    0.020
 Z67  plan-1  N3    0.020
 Z67  plan-1  C4    0.020
 Z67  plan-1  S5    0.020
 Z67  plan-1  C6    0.020
 Z67  plan-1  N7    0.020
 Z67  plan-1  N8    0.020
 Z67  plan-2  N8    0.020
 Z67  plan-2  C10   0.020
 Z67  plan-2  C11   0.020
 Z67  plan-2  C12   0.020
 Z67  plan-2  C13   0.020
 Z67  plan-2  C14   0.020
 Z67  plan-2  C15   0.020
 Z67  plan-2  H11   0.020
 Z67  plan-2  H12   0.020
 Z67  plan-2  H14   0.020
 Z67  plan-2  H15   0.020
 Z67  plan-2  S16   0.020
 Z67  plan-3  N20   0.020
 Z67  plan-3  C21   0.020
 Z67  plan-3  C22   0.020
 Z67  plan-3  C23   0.020
 Z67  plan-3  C24   0.020
 Z67  plan-3  C25   0.020
 Z67  plan-3  C26   0.020
 Z67  plan-3  F27   0.020
 Z67  plan-3  H21   0.020
 Z67  plan-3  H22   0.020
 Z67  plan-3  H26   0.020
 Z67  plan-3  F28   0.020
 Z67  plan-4  C1    0.020
 Z67  plan-4  C6    0.020
 Z67  plan-4  O9    0.020
 Z67  plan-4  N20   0.020
 Z67  plan-4  C24   0.020
 Z67  plan-4  HN20  0.020
 Z67  plan-5  C2    0.020
 Z67  plan-5  N7    0.020
 Z67  plan-5  HN7   0.020
 Z67  plan-5  HN7A  0.020

