# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 22:26:08 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N
#
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
 0WB  0WB  3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile  ligand  32  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0WB
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
 0WB  C7   C  CR16  0  -0.576  -3.4196   0.0851   1.2270
 0WB  C2   C  CR6   0   0.188  -3.6561  -1.2277  -0.7952
 0WB  C10  C  CR5   0   0.299  -0.5366  -0.2521  -0.0863
 0WB  C4   C  CR16  0  -0.463  -5.5466  -0.0301   0.1001
 0WB  O1   O  OH1   0  -0.681  -3.1551  -2.0350  -1.7409
 0WB  C3   C  CR16  0  -0.251  -4.9981  -0.8589  -0.8630
 0WB  C5   C  CR6   0   0.476  -4.7505   0.4264   1.1341
 0WB  F6   F  F     0  -0.269  -5.2915   1.2251   2.0700
 0WB  C8   C  CR6   0   0.529  -2.8716  -0.7485   0.2568
 0WB  N9   N  NH1   0  -0.777  -1.5077  -1.1262   0.2942
 0WB  N11  N  N     0  -0.451   0.7277  -0.4310   0.1062
 0WB  C12  C  CR5   0   0.268   1.4591   0.6009  -0.4274
 0WB  C13  C  CR15  0  -0.491   0.7307   1.5742  -1.0349
 0WB  S14  S  S2    0   0.226  -0.9507   1.2101  -0.9353
 0WB  C15  C  CR6   0   0.118   2.9208   0.5736  -0.2995
 0WB  C16  C  CR16  0  -0.310   3.5386  -0.4835   0.3616
 0WB  C17  C  CR6   0   0.019   4.9254  -0.5101   0.4909
 0WB  C18  C  CR16  0  -0.290   5.7181   0.5080  -0.0341
 0WB  C19  C  CR16  0  -0.135   5.0999   1.5586  -0.6933
 0WB  C20  C  CR16  0  -0.354   3.7215   1.5918  -0.8237
 0WB  C21  C  CSP   0   0.058   5.5409  -1.6011   1.1773
 0WB  N22  N  NS    0  -0.218   6.0387  -2.4777   1.7351
 0WB  H1   H  HCR6  0   0.308  -2.8061   0.4528   2.0400
 0WB  H2   H  HCR6  0   0.263  -6.5894   0.2530   0.0449
 0WB  H3   H  HOH1  0   0.478  -2.2365  -2.2496  -1.5237
 0WB  H4   H  HCR6  0   0.281  -5.6138  -1.2285  -1.6725
 0WB  H5   H  HNH1  0   0.418  -1.2164  -1.8299   0.9596
 0WB  H6   H  HCR5  0   0.307   1.0660   2.4771  -1.5189
 0WB  H7   H  HCR6  0   0.279   2.9440  -1.2850   0.7771
 0WB  H8   H  HCR6  0   0.264   6.7935   0.4766   0.0731
 0WB  H9   H  HCR6  0   0.288   5.6971   2.3589  -1.1078
 0WB  H10  H  HCR6  0   0.201   3.2684   2.4277  -1.3404

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
 0WB  C20  C19  aromatic  1.385  0.020  1.385
 0WB  C20  C15  aromatic  1.397  0.020  1.397
 0WB  C19  C18  aromatic  1.386  0.020  1.386
 0WB  C13  S14  aromatic  1.723  0.020  1.723
 0WB  C13  C12  aromatic  1.359  0.020  1.359
 0WB  S14  C10  aromatic  1.741  0.020  1.741
 0WB  C15  C12  single    1.468  0.020  1.468
 0WB  C15  C16  aromatic  1.391  0.020  1.391
 0WB  C18  C17  aromatic  1.393  0.020  1.393
 0WB  C12  N11  aromatic  1.373  0.020  1.373
 0WB  C10  N11  aromatic  1.291  0.020  1.291
 0WB  C10  N9   single    1.361  0.020  1.361
 0WB  C16  C17  aromatic  1.393  0.020  1.393
 0WB  C17  C21  single    1.428  0.020  1.428
 0WB  N9   C8   single    1.416  0.020  1.416
 0WB  C21  N22  triple    1.152  0.020  1.152
 0WB  C8   C7   aromatic  1.392  0.020  1.392
 0WB  C8   C2   aromatic  1.397  0.020  1.397
 0WB  O1   C2   single    1.341  0.020  1.341
 0WB  C7   C5   aromatic  1.377  0.020  1.377
 0WB  C2   C3   aromatic  1.393  0.020  1.393
 0WB  C5   F6   single    1.344  0.020  1.344
 0WB  C5   C4   aromatic  1.383  0.020  1.383
 0WB  C3   C4   aromatic  1.384  0.020  1.384
 0WB  C7   H1   single    0.930  0.020  1.080
 0WB  C4   H2   single    0.930  0.020  1.080
 0WB  O1   H3   single    0.850  0.020  0.980
 0WB  C3   H4   single    0.930  0.020  1.080
 0WB  N9   H5   single    0.890  0.020  1.040
 0WB  C13  H6   single    0.930  0.020  1.080
 0WB  C16  H7   single    0.930  0.020  1.080
 0WB  C18  H8   single    0.930  0.020  1.080
 0WB  C19  H9   single    0.930  0.020  1.080
 0WB  C20  H10  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
 0WB  H1   C7   C8   120.25  3.000
 0WB  H1   C7   C5   120.94  3.000
 0WB  C8   C7   C5   118.82  3.000
 0WB  C8   C2   C3   119.12  3.000
 0WB  C3   C2   O1   119.01  3.000
 0WB  C8   C2   O1   121.86  3.000
 0WB  S14  C10  N11  114.96  3.000
 0WB  N11  C10  N9   124.61  3.000
 0WB  S14  C10  N9   120.41  3.000
 0WB  H2   C4   C5   120.45  3.000
 0WB  H2   C4   C3   120.21  3.000
 0WB  C5   C4   C3   119.34  3.000
 0WB  H3   O1   C2   109.26  3.000
 0WB  H4   C3   C4   119.97  3.000
 0WB  H4   C3   C2   119.61  3.000
 0WB  C4   C3   C2   120.42  3.000
 0WB  F6   C5   C4   119.03  3.000
 0WB  C4   C5   C7   121.68  3.000
 0WB  F6   C5   C7   119.30  3.000
 0WB  N9   C8   C2   117.99  3.000
 0WB  C2   C8   C7   120.62  3.000
 0WB  N9   C8   C7   121.39  3.000
 0WB  H5   N9   C8   118.72  3.000
 0WB  H5   N9   C10  115.17  3.000
 0WB  C8   N9   C10  120.58  3.000
 0WB  C12  N11  C10  111.07  3.000
 0WB  C15  C12  C13  125.88  3.000
 0WB  C15  C12  N11  118.87  3.000
 0WB  C13  C12  N11  115.25  3.000
 0WB  H6   C13  S14  120.43  3.000
 0WB  H6   C13  C12  129.34  3.000
 0WB  S14  C13  C12  110.23  3.000
 0WB  C13  S14  C10   88.49  3.000
 0WB  C20  C15  C16  118.51  3.000
 0WB  C16  C15  C12  119.86  3.000
 0WB  C20  C15  C12  121.63  3.000
 0WB  H7   C16  C17  119.85  3.000
 0WB  H7   C16  C15  120.11  3.000
 0WB  C17  C16  C15  120.04  3.000
 0WB  C21  C17  C18  119.61  3.000
 0WB  C21  C17  C16  119.22  3.000
 0WB  C18  C17  C16  121.17  3.000
 0WB  H8   C18  C19  120.85  3.000
 0WB  H8   C18  C17  120.49  3.000
 0WB  C19  C18  C17  118.65  3.000
 0WB  H9   C19  C20  119.73  3.000
 0WB  H9   C19  C18  119.81  3.000
 0WB  C20  C19  C18  120.46  3.000
 0WB  H10  C20  C19  118.70  3.000
 0WB  H10  C20  C15  120.13  3.000
 0WB  C19  C20  C15  121.16  3.000
 0WB  N22  C21  C17  180.00  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
 0WB  CONST_01  C3   C2   C8   C7     0.00   0.0  0
 0WB  CONST_02  C3   C4   C5   C7     0.00   0.0  0
 0WB  CONST_03  C5   C7   C8   C2     0.00   0.0  0
 0WB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 0WB  CONST_05  C12  C13  S14  C10    0.00   0.0  0
 0WB  CONST_06  C13  C12  N11  C10    0.00   0.0  0
 0WB  CONST_07  C15  C12  N11  C10  180.00   0.0  0
 0WB  CONST_08  C8   C7   C5   C4     0.00   0.0  0
 0WB  CONST_09  C8   C2   C3   C4     0.00   0.0  0
 0WB  CONST_10  S14  C13  C12  N11    0.00   0.0  0
 0WB  CONST_11  C20  C15  C12  N11  180.00   0.0  0
 0WB  CONST_12  C16  C15  C12  N11    0.00   0.0  0
 0WB  CONST_13  C13  S14  C10  N11    0.00   0.0  0
 0WB  CONST_14  C19  C20  C15  C12  180.00   0.0  0
 0WB  CONST_15  C17  C16  C15  C12  180.00   0.0  0
 0WB  CONST_16  S14  C10  N11  C12    0.00   0.0  0
 0WB  CONST_17  C20  C15  C12  C13    0.00   0.0  0
 0WB  CONST_18  C16  C15  C12  C13  180.00   0.0  0
 0WB  CONST_19  C15  C12  C13  S14  180.00   0.0  0
 0WB  CONST_20  C18  C19  C20  C15    0.00   0.0  0
 0WB  CONST_21  C18  C17  C16  C15    0.00   0.0  0
 0WB  CONST_22  C19  C20  C15  C16    0.00   0.0  0
 0WB  CONST_23  C19  C18  C17  C16    0.00   0.0  0
 0WB  CONST_24  C20  C19  C18  C17    0.00   0.0  0
 0WB  CONST_25  C20  C15  C16  C17    0.00   0.0  0
 0WB  CONST_26  O1   C2   C8   C7   180.00   0.0  0
 0WB  CONST_27  O1   C2   C3   C4   180.00   0.0  0
 0WB  CONST_28  N9   C8   C2   C3   180.00   0.0  0
 0WB  CONST_29  F6   C5   C4   C3   180.00   0.0  0
 0WB  CONST_30  N9   C8   C7   C5   180.00   0.0  0
 0WB  CONST_31  C8   C7   C5   F6   180.00   0.0  0
 0WB  CONST_32  C13  S14  C10  N9   180.00   0.0  0
 0WB  CONST_33  C12  N11  C10  N9   180.00   0.0  0
 0WB  CONST_34  C21  C17  C16  C15  180.00   0.0  0
 0WB  CONST_35  C21  C17  C18  C19  180.00   0.0  0
 0WB  CONST_36  H2   C4   C5   C7   180.00   0.0  0
 0WB  CONST_37  H1   C7   C8   C2   180.00   0.0  0
 0WB  CONST_38  H6   C13  S14  C10  180.00   0.0  0
 0WB  CONST_39  H4   C3   C4   C5   180.00   0.0  0
 0WB  CONST_40  H10  C20  C15  C12    0.00   0.0  0
 0WB  CONST_41  H7   C16  C15  C12    0.00   0.0  0
 0WB  CONST_42  H9   C19  C20  C15  180.00   0.0  0
 0WB  CONST_43  H8   C18  C17  C16  180.00   0.0  0
 0WB  Var_01    C10  N9   C8   C7   -76.32  30.0  3
 0WB  Var_02    S14  C10  N9   C8   -12.95  30.0  1

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
 0WB  plan-1  C10  0.020
 0WB  plan-1  N9   0.020
 0WB  plan-1  N11  0.020
 0WB  plan-1  C12  0.020
 0WB  plan-1  C13  0.020
 0WB  plan-1  S14  0.020
 0WB  plan-1  C15  0.020
 0WB  plan-1  H6   0.020
 0WB  plan-2  C7   0.020
 0WB  plan-2  C2   0.020
 0WB  plan-2  C4   0.020
 0WB  plan-2  O1   0.020
 0WB  plan-2  C3   0.020
 0WB  plan-2  C5   0.020
 0WB  plan-2  F6   0.020
 0WB  plan-2  C8   0.020
 0WB  plan-2  N9   0.020
 0WB  plan-2  H1   0.020
 0WB  plan-2  H2   0.020
 0WB  plan-2  H4   0.020
 0WB  plan-3  C12  0.020
 0WB  plan-3  C15  0.020
 0WB  plan-3  C16  0.020
 0WB  plan-3  C17  0.020
 0WB  plan-3  C18  0.020
 0WB  plan-3  C19  0.020
 0WB  plan-3  C20  0.020
 0WB  plan-3  C21  0.020
 0WB  plan-3  N22  0.020
 0WB  plan-3  H7   0.020
 0WB  plan-3  H8   0.020
 0WB  plan-3  H9   0.020
 0WB  plan-3  H10  0.020

