# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:47:36 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1
#
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
 UUL  UUL  4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol  ligand  31  20  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UUL
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
 UUL  C16  C   CR16  0  -0.264  -3.9668   0.2170   0.9983
 UUL  C19  C   CR16  0  -0.381  -5.2881   0.5927   0.8133
 UUL  C12  C   CR6   0   0.357  -6.0596  -0.0233  -0.1688
 UUL  O20  O   OH1   0  -0.629  -7.3502   0.2929  -0.3857
 UUL  C18  C   CR16  0  -0.336  -5.4897  -1.0142  -0.9665
 UUL  C17  C   CR16  0  -0.267  -4.1616  -1.3627  -0.7960
 UUL  C10  C   CR6   0   0.240  -3.3875  -0.7521   0.1868
 UUL  N6   N   NH1   0  -0.728  -2.0382  -1.1238   0.3635
 UUL  C2   C   CR5   0   0.287  -0.9977  -0.2906   0.1343
 UUL  N1   N   N     0  -0.469   0.2453  -0.6474   0.2080
 UUL  S4   S   S2    0   0.186  -1.2505   1.3766  -0.3120
 UUL  C5   C   CR15  0  -0.601   0.4625   1.5690  -0.3936
 UUL  C3   C   CR5   0   0.383   1.0825   0.3971  -0.0949
 UUL  C7   C   CR6   0   0.062   2.5333   0.1778  -0.0620
 UUL  C8   C   CR16  0  -0.337   3.4290   1.1651  -0.4783
 UUL  C14  C   CR16  0  -0.188   4.7962   0.9570  -0.4383
 UUL  C11  C   CR6   0  -0.058   5.2838  -0.2582   0.0209
 UUL  CL   CL  CL    0  -0.128   6.9948  -0.5263   0.0735
 UUL  C13  C   CR16  0  -0.193   4.4201  -1.2585   0.4349
 UUL  C9   C   CR16  0  -0.303   3.0525  -1.0354   0.3904
 UUL  H1   H   HCR6  0   0.280  -3.3906   0.6782   1.7904
 UUL  H2   H   HCR6  0   0.278  -5.7205   1.3551   1.4513
 UUL  H3   H   HOH1  0   0.476  -7.6301   0.9953   0.2120
 UUL  H4   H   HCR6  0   0.270  -6.0853  -1.4984  -1.7298
 UUL  H5   H   HCR6  0   0.270  -3.7206  -2.1196  -1.4328
 UUL  H6   H   HNH1  0   0.409  -1.8117  -2.1076   0.3691
 UUL  H7   H   HCR5  0   0.299   0.8924   2.5264  -0.6391
 UUL  H8   H   HCR6  0   0.261   3.0672   2.1149  -0.8501
 UUL  H9   H   HCR6  0   0.281   5.4730   1.7344  -0.7658
 UUL  H10  H   HCR6  0   0.280   4.8033  -2.2048   0.7914
 UUL  H11  H   HCR6  0   0.263   2.3819  -1.8192   0.7150

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
 UUL  S4   C2   aromatic  1.744  0.020  1.744
 UUL  S4   C5   aromatic  1.726  0.020  1.726
 UUL  N6   C2   single    1.353  0.020  1.353
 UUL  N6   C10  single    1.411  0.020  1.411
 UUL  C2   N1   aromatic  1.295  0.020  1.295
 UUL  C5   C3   aromatic  1.359  0.020  1.359
 UUL  C17  C10  aromatic  1.392  0.020  1.392
 UUL  C17  C18  aromatic  1.384  0.020  1.384
 UUL  C10  C16  aromatic  1.390  0.020  1.390
 UUL  C18  C12  aromatic  1.394  0.020  1.394
 UUL  N1   C3   aromatic  1.372  0.020  1.372
 UUL  C16  C19  aromatic  1.386  0.020  1.386
 UUL  C3   C7   single    1.468  0.020  1.468
 UUL  C12  C19  aromatic  1.393  0.020  1.393
 UUL  C12  O20  single    1.346  0.020  1.346
 UUL  C7   C9   aromatic  1.395  0.020  1.395
 UUL  C7   C8   aromatic  1.397  0.020  1.397
 UUL  C9   C13  aromatic  1.386  0.020  1.386
 UUL  C8   C14  aromatic  1.383  0.020  1.383
 UUL  C13  C11  aromatic  1.385  0.020  1.385
 UUL  C14  C11  aromatic  1.388  0.020  1.388
 UUL  C11  CL   single    1.733  0.020  1.733
 UUL  C16  H1   single    0.930  0.020  1.080
 UUL  C19  H2   single    0.930  0.020  1.080
 UUL  O20  H3   single    0.850  0.020  0.980
 UUL  C18  H4   single    0.930  0.020  1.080
 UUL  C17  H5   single    0.930  0.020  1.080
 UUL  N6   H6   single    0.890  0.020  1.040
 UUL  C5   H7   single    0.930  0.020  1.080
 UUL  C8   H8   single    0.930  0.020  1.080
 UUL  C14  H9   single    0.930  0.020  1.080
 UUL  C13  H10  single    0.930  0.020  1.080
 UUL  C9   H11  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
 UUL  H1   C16  C10  120.14  3.000
 UUL  H1   C16  C19  119.31  3.000
 UUL  C10  C16  C19  120.54  3.000
 UUL  H2   C19  C12  120.34  3.000
 UUL  H2   C19  C16  119.49  3.000
 UUL  C12  C19  C16  120.16  3.000
 UUL  C18  C12  O20  117.82  3.000
 UUL  O20  C12  C19  122.74  3.000
 UUL  C18  C12  C19  119.44  3.000
 UUL  H3   O20  C12  110.47  3.000
 UUL  H4   C18  C17  120.16  3.000
 UUL  H4   C18  C12  119.77  3.000
 UUL  C17  C18  C12  120.07  3.000
 UUL  H5   C17  C10  119.68  3.000
 UUL  H5   C17  C18  119.63  3.000
 UUL  C10  C17  C18  120.68  3.000
 UUL  N6   C10  C17  120.31  3.000
 UUL  C17  C10  C16  119.08  3.000
 UUL  N6   C10  C16  120.60  3.000
 UUL  H6   N6   C2   115.38  3.000
 UUL  H6   N6   C10  118.17  3.000
 UUL  C2   N6   C10  123.52  3.000
 UUL  S4   C2   N1   114.64  3.000
 UUL  N1   C2   N6   123.98  3.000
 UUL  S4   C2   N6   121.38  3.000
 UUL  C3   N1   C2   111.30  3.000
 UUL  C5   S4   C2    88.56  3.000
 UUL  H7   C5   C3   129.34  3.000
 UUL  H7   C5   S4   120.38  3.000
 UUL  C3   C5   S4   110.26  3.000
 UUL  C7   C3   C5   125.79  3.000
 UUL  C7   C3   N1   118.97  3.000
 UUL  C5   C3   N1   115.24  3.000
 UUL  C9   C7   C8   118.21  3.000
 UUL  C8   C7   C3   121.45  3.000
 UUL  C9   C7   C3   120.34  3.000
 UUL  H8   C8   C14  118.18  3.000
 UUL  H8   C8   C7   120.56  3.000
 UUL  C14  C8   C7   121.26  3.000
 UUL  H9   C14  C11  120.65  3.000
 UUL  H9   C14  C8   120.10  3.000
 UUL  C11  C14  C8   119.25  3.000
 UUL  C13  C11  CL   119.67  3.000
 UUL  CL   C11  C14  119.51  3.000
 UUL  C13  C11  C14  120.82  3.000
 UUL  H10  C13  C9   120.06  3.000
 UUL  H10  C13  C11  120.63  3.000
 UUL  C9   C13  C11  119.30  3.000
 UUL  H11  C9   C13  119.04  3.000
 UUL  H11  C9   C7   119.80  3.000
 UUL  C13  C9   C7   121.16  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
 UUL  CONST_01  C18  C17  C10  C16    0.00   0.0  0
 UUL  CONST_02  C18  C12  C19  C16    0.00   0.0  0
 UUL  CONST_03  C17  C10  C16  C19    0.00   0.0  0
 UUL  CONST_04  C17  C18  C12  C19    0.00   0.0  0
 UUL  CONST_05  C10  C17  C18  C12    0.00   0.0  0
 UUL  CONST_06  C10  C16  C19  C12    0.00   0.0  0
 UUL  CONST_07  C3   C5   S4   C2     0.00   0.0  0
 UUL  CONST_08  C5   C3   N1   C2     0.00   0.0  0
 UUL  CONST_09  C7   C3   N1   C2   180.00   0.0  0
 UUL  CONST_10  C5   S4   C2   N1     0.00   0.0  0
 UUL  CONST_11  S4   C5   C3   N1     0.00   0.0  0
 UUL  CONST_12  C9   C7   C3   N1     0.00   0.0  0
 UUL  CONST_13  C8   C7   C3   N1   180.00   0.0  0
 UUL  CONST_14  C3   N1   C2   S4     0.00   0.0  0
 UUL  CONST_15  C7   C3   C5   S4   180.00   0.0  0
 UUL  CONST_16  C9   C7   C3   C5   180.00   0.0  0
 UUL  CONST_17  C8   C7   C3   C5     0.00   0.0  0
 UUL  CONST_18  C13  C9   C7   C3   180.00   0.0  0
 UUL  CONST_19  C14  C8   C7   C3   180.00   0.0  0
 UUL  CONST_20  C11  C13  C9   C7     0.00   0.0  0
 UUL  CONST_21  C11  C14  C8   C7     0.00   0.0  0
 UUL  CONST_22  C13  C9   C7   C8     0.00   0.0  0
 UUL  CONST_23  C13  C11  C14  C8     0.00   0.0  0
 UUL  CONST_24  C9   C7   C8   C14    0.00   0.0  0
 UUL  CONST_25  C9   C13  C11  C14    0.00   0.0  0
 UUL  CONST_26  O20  C12  C19  C16  180.00   0.0  0
 UUL  CONST_27  N6   C10  C16  C19  180.00   0.0  0
 UUL  CONST_28  C17  C18  C12  O20  180.00   0.0  0
 UUL  CONST_29  N6   C10  C17  C18  180.00   0.0  0
 UUL  CONST_30  C5   S4   C2   N6   180.00   0.0  0
 UUL  CONST_31  C3   N1   C2   N6   180.00   0.0  0
 UUL  CONST_32  CL   C11  C14  C8   180.00   0.0  0
 UUL  CONST_33  C9   C13  C11  CL   180.00   0.0  0
 UUL  CONST_34  H5   C17  C10  C16  180.00   0.0  0
 UUL  CONST_35  H4   C18  C12  C19  180.00   0.0  0
 UUL  CONST_36  H1   C16  C19  C12  180.00   0.0  0
 UUL  CONST_37  H2   C19  C12  C18  180.00   0.0  0
 UUL  CONST_38  H7   C5   S4   C2   180.00   0.0  0
 UUL  CONST_39  H11  C9   C7   C3     0.00   0.0  0
 UUL  CONST_40  H8   C8   C7   C3     0.00   0.0  0
 UUL  CONST_41  H10  C13  C9   C7   180.00   0.0  0
 UUL  CONST_42  H9   C14  C8   C7   180.00   0.0  0
 UUL  Var_01    C2   N6   C10  C16  -66.07  30.0  3
 UUL  Var_02    S4   C2   N6   C10    3.96  30.0  2

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
 UUL  plan-1  N6   0.020
 UUL  plan-1  C2   0.020
 UUL  plan-1  N1   0.020
 UUL  plan-1  S4   0.020
 UUL  plan-1  C5   0.020
 UUL  plan-1  C3   0.020
 UUL  plan-1  C7   0.020
 UUL  plan-1  H7   0.020
 UUL  plan-2  C16  0.020
 UUL  plan-2  C19  0.020
 UUL  plan-2  C12  0.020
 UUL  plan-2  O20  0.020
 UUL  plan-2  C18  0.020
 UUL  plan-2  C17  0.020
 UUL  plan-2  C10  0.020
 UUL  plan-2  N6   0.020
 UUL  plan-2  H1   0.020
 UUL  plan-2  H2   0.020
 UUL  plan-2  H4   0.020
 UUL  plan-2  H5   0.020
 UUL  plan-3  C3   0.020
 UUL  plan-3  C7   0.020
 UUL  plan-3  C8   0.020
 UUL  plan-3  C14  0.020
 UUL  plan-3  C11  0.020
 UUL  plan-3  CL   0.020
 UUL  plan-3  C13  0.020
 UUL  plan-3  C9   0.020
 UUL  plan-3  H8   0.020
 UUL  plan-3  H9   0.020
 UUL  plan-3  H10  0.020
 UUL  plan-3  H11  0.020

