# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:39:21 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(F)cc1Nc2scc(n2)c3ccncc3
#
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
 0WA  0WA  4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol  ligand  30  20  .  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_0WA
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
 0WA  C4   C  CR16  0  -0.391  -5.0549   0.3008   0.0144
 0WA  C5   C  CR6   0   0.508  -4.2177   0.8728  -0.9269
 0WA  C7   C  CR16  0  -0.401  -2.9336   0.4159  -1.1231
 0WA  C8   C  CR6   0   0.106  -2.4732  -0.6452  -0.3499
 0WA  C10  C  CR5   0   0.291  -0.0843  -0.4385  -0.0541
 0WA  C13  C  CR15  0  -0.587   1.4098   1.1027   1.0566
 0WA  C15  C  CR6   0   0.139   3.4451   0.0043   0.0728
 0WA  C17  C  CR16  0  -0.061   5.7201   0.6901   0.3817
 0WA  C20  C  CR16  0  -0.365   3.9481  -1.0439  -0.6952
 0WA  C2   C  CR6   0   0.344  -3.2984  -1.2385   0.6082
 0WA  C3   C  CR16  0  -0.332  -4.5943  -0.7559   0.7797
 0WA  F6   F  F     0  -0.319  -4.6709   1.8976  -1.6699
 0WA  N9   N  NH1   0  -0.731  -1.1576  -1.1518  -0.4936
 0WA  N11  N  N     0  -0.456   1.1437  -0.7144  -0.3412
 0WA  C12  C  CR5   0   0.393   2.0028   0.1555   0.2829
 0WA  S14  S  S2    0   0.214  -0.3023   0.9256   1.0064
 0WA  C16  C  CR16  0  -0.399   4.3724   0.8902   0.6211
 0WA  N18  N  N     0  -0.409   6.2012  -0.3106  -0.3500
 0WA  C19  C  CR16  0  -0.058   5.3184  -1.1536  -0.8717
 0WA  H1   H  HCR6  0   0.288  -6.0616   0.6727   0.1504
 0WA  H2   H  HCR6  0   0.296  -2.2887   0.8693  -1.8655
 0WA  H3   H  HCR5  0   0.306   1.8617   1.8904   1.6377
 0WA  H4   H  HCR6  0   0.266   6.4467   1.3772   0.8012
 0WA  H5   H  HCR6  0   0.267   3.2864  -1.7668  -1.1507
 0WA  H6   H  HOH1  0   0.474  -1.9763  -2.4972   1.1084
 0WA  H7   H  HCR6  0   0.283  -5.2414  -1.2118   1.5176
 0WA  H8   H  HNH1  0   0.417  -0.9724  -1.7714  -1.2717
 0WA  H9   H  HCR6  0   0.264   4.0646   1.7338   1.2241
 0WA  H10  H  HCR6  0   0.264   5.7184  -1.9668  -1.4675
 0WA  O1   O  OH1   0  -0.613  -2.8780  -2.2595   1.3680

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
 0WA  C13  S14  aromatic  1.722  0.020  1.722
 0WA  C13  C12  aromatic  1.359  0.020  1.359
 0WA  C16  C17  aromatic  1.383  0.020  1.383
 0WA  C16  C15  aromatic  1.395  0.020  1.395
 0WA  C17  N18  aromatic  1.330  0.020  1.330
 0WA  S14  C10  aromatic  1.742  0.020  1.742
 0WA  C12  C15  single    1.465  0.020  1.465
 0WA  C12  N11  aromatic  1.373  0.020  1.373
 0WA  C15  C20  aromatic  1.393  0.020  1.393
 0WA  N18  C19  aromatic  1.327  0.020  1.327
 0WA  C10  N11  aromatic  1.291  0.020  1.291
 0WA  C10  N9   single    1.362  0.020  1.362
 0WA  C20  C19  aromatic  1.386  0.020  1.386
 0WA  N9   C8   single    1.417  0.020  1.417
 0WA  C8   C7   aromatic  1.391  0.020  1.391
 0WA  C8   C2   aromatic  1.397  0.020  1.397
 0WA  O1   C2   single    1.340  0.020  1.340
 0WA  C7   C5   aromatic  1.377  0.020  1.377
 0WA  C2   C3   aromatic  1.393  0.020  1.393
 0WA  C5   F6   single    1.345  0.020  1.345
 0WA  C5   C4   aromatic  1.384  0.020  1.384
 0WA  C3   C4   aromatic  1.384  0.020  1.384
 0WA  C4   H1   single    0.930  0.020  1.080
 0WA  C7   H2   single    0.930  0.020  1.080
 0WA  C13  H3   single    0.930  0.020  1.080
 0WA  C17  H4   single    0.930  0.020  1.080
 0WA  C20  H5   single    0.930  0.020  1.080
 0WA  O1   H6   single    0.850  0.020  0.980
 0WA  C3   H7   single    0.930  0.020  1.080
 0WA  N9   H8   single    0.890  0.020  1.040
 0WA  C16  H9   single    0.930  0.020  1.080
 0WA  C19  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
 0WA  H1   C4   C3   120.19  3.000
 0WA  H1   C4   C5   120.43  3.000
 0WA  C3   C4   C5   119.38  3.000
 0WA  F6   C5   C7   119.24  3.000
 0WA  F6   C5   C4   119.15  3.000
 0WA  C7   C5   C4   121.61  3.000
 0WA  H2   C7   C8   120.21  3.000
 0WA  H2   C7   C5   120.94  3.000
 0WA  C8   C7   C5   118.84  3.000
 0WA  N9   C8   C2   117.79  3.000
 0WA  C2   C8   C7   120.64  3.000
 0WA  N9   C8   C7   121.57  3.000
 0WA  S14  C10  N11  114.95  3.000
 0WA  N11  C10  N9   124.48  3.000
 0WA  S14  C10  N9   120.55  3.000
 0WA  H3   C13  S14  120.50  3.000
 0WA  H3   C13  C12  129.28  3.000
 0WA  S14  C13  C12  110.22  3.000
 0WA  C16  C15  C12  122.17  3.000
 0WA  C12  C15  C20  120.80  3.000
 0WA  C16  C15  C20  117.03  3.000
 0WA  H4   C17  N18  116.57  3.000
 0WA  H4   C17  C16  119.62  3.000
 0WA  N18  C17  C16  123.82  3.000
 0WA  H5   C20  C19  119.91  3.000
 0WA  H5   C20  C15  120.96  3.000
 0WA  C19  C20  C15  119.13  3.000
 0WA  C3   C2   O1   119.06  3.000
 0WA  C3   C2   C8   119.13  3.000
 0WA  O1   C2   C8   121.81  3.000
 0WA  H7   C3   C2   119.61  3.000
 0WA  H7   C3   C4   119.99  3.000
 0WA  C2   C3   C4   120.40  3.000
 0WA  H8   N9   C10  115.13  3.000
 0WA  H8   N9   C8   117.83  3.000
 0WA  C10  N9   C8   120.78  3.000
 0WA  C12  N11  C10  111.03  3.000
 0WA  N11  C12  C15  119.04  3.000
 0WA  N11  C12  C13  115.30  3.000
 0WA  C15  C12  C13  125.66  3.000
 0WA  C13  S14  C10   88.50  3.000
 0WA  H9   C16  C17  119.11  3.000
 0WA  H9   C16  C15  121.69  3.000
 0WA  C17  C16  C15  119.19  3.000
 0WA  C19  N18  C17  116.97  3.000
 0WA  H10  C19  N18  116.54  3.000
 0WA  H10  C19  C20  119.60  3.000
 0WA  N18  C19  C20  123.86  3.000
 0WA  H6   O1   C2   109.10  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
 0WA  CONST_01  C8   C7   C5   C4     0.00   0.0  0
 0WA  CONST_02  C8   C2   C3   C4     0.00   0.0  0
 0WA  CONST_03  C2   C8   C7   C5     0.00   0.0  0
 0WA  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 0WA  CONST_05  C3   C2   C8   C7     0.00   0.0  0
 0WA  CONST_06  C3   C4   C5   C7     0.00   0.0  0
 0WA  CONST_07  C12  C13  S14  C10    0.00   0.0  0
 0WA  CONST_08  C13  C12  N11  C10    0.00   0.0  0
 0WA  CONST_09  C15  C12  N11  C10  180.00   0.0  0
 0WA  CONST_10  N11  C10  S14  C13    0.00   0.0  0
 0WA  CONST_11  C16  C15  C12  C13    0.00   0.0  0
 0WA  CONST_12  C20  C15  C12  C13  180.00   0.0  0
 0WA  CONST_13  N18  C17  C16  C15    0.00   0.0  0
 0WA  CONST_14  S14  C13  C12  C15  180.00   0.0  0
 0WA  CONST_15  N18  C19  C20  C15    0.00   0.0  0
 0WA  CONST_16  C12  C15  C16  C17  180.00   0.0  0
 0WA  CONST_17  C20  C15  C16  C17    0.00   0.0  0
 0WA  CONST_18  C20  C19  N18  C17    0.00   0.0  0
 0WA  CONST_19  N11  C12  C15  C20    0.00   0.0  0
 0WA  CONST_20  S14  C13  C12  N11    0.00   0.0  0
 0WA  CONST_21  C16  C15  C12  N11  180.00   0.0  0
 0WA  CONST_22  C19  C20  C15  C12  180.00   0.0  0
 0WA  CONST_23  S14  C10  N11  C12    0.00   0.0  0
 0WA  CONST_24  C19  N18  C17  C16    0.00   0.0  0
 0WA  CONST_25  C19  C20  C15  C16    0.00   0.0  0
 0WA  CONST_26  O1   C2   C3   C4   180.00   0.0  0
 0WA  CONST_27  N9   C8   C7   C5   180.00   0.0  0
 0WA  CONST_28  O1   C2   C8   C7   180.00   0.0  0
 0WA  CONST_29  F6   C5   C7   C8   180.00   0.0  0
 0WA  CONST_30  N9   C10  S14  C13  180.00   0.0  0
 0WA  CONST_31  N9   C8   C2   C3   180.00   0.0  0
 0WA  CONST_32  F6   C5   C4   C3   180.00   0.0  0
 0WA  CONST_33  C12  N11  C10  N9   180.00   0.0  0
 0WA  CONST_34  H2   C7   C5   C4   180.00   0.0  0
 0WA  CONST_35  H7   C3   C4   C5   180.00   0.0  0
 0WA  CONST_36  H1   C4   C5   C7   180.00   0.0  0
 0WA  CONST_37  H3   C13  S14  C10  180.00   0.0  0
 0WA  CONST_38  H4   C17  C16  C15  180.00   0.0  0
 0WA  CONST_39  H10  C19  C20  C15  180.00   0.0  0
 0WA  CONST_40  H9   C16  C15  C20  180.00   0.0  0
 0WA  CONST_41  H5   C20  C15  C12    0.00   0.0  0
 0WA  Var_01    C10  N9   C8   C7    71.91  30.0  2
 0WA  Var_02    S14  C10  N9   C8    13.94  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
 0WA  plan-1  C10  0.020
 0WA  plan-1  C13  0.020
 0WA  plan-1  C15  0.020
 0WA  plan-1  N9   0.020
 0WA  plan-1  N11  0.020
 0WA  plan-1  C12  0.020
 0WA  plan-1  S14  0.020
 0WA  plan-1  H3   0.020
 0WA  plan-2  C4   0.020
 0WA  plan-2  C5   0.020
 0WA  plan-2  C7   0.020
 0WA  plan-2  C8   0.020
 0WA  plan-2  C2   0.020
 0WA  plan-2  C3   0.020
 0WA  plan-2  F6   0.020
 0WA  plan-2  N9   0.020
 0WA  plan-2  H1   0.020
 0WA  plan-2  H2   0.020
 0WA  plan-2  H7   0.020
 0WA  plan-2  O1   0.020
 0WA  plan-3  C15  0.020
 0WA  plan-3  C17  0.020
 0WA  plan-3  C20  0.020
 0WA  plan-3  C12  0.020
 0WA  plan-3  C16  0.020
 0WA  plan-3  N18  0.020
 0WA  plan-3  C19  0.020
 0WA  plan-3  H4   0.020
 0WA  plan-3  H5   0.020
 0WA  plan-3  H9   0.020
 0WA  plan-3  H10  0.020

