# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:31:57 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-(2-amino-1,3-thiazol-4-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2ccc(O)cc2
#
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
 92G  92G  4-(2-amino-1,3-thiazol-4-yl)phenol  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92G
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
 92G  O7    O  OH1   0  -0.629   4.8380   0.3857   0.1519
 92G  C5    C  CR16  0  -0.284   1.3105   1.1848   0.0836
 92G  C6    C  CR16  0  -0.321   2.6868   1.3272   0.1213
 92G  C1    C  CR6   0   0.345   3.5048   0.2006   0.1147
 92G  C3    C  CR16  0  -0.316   1.5427  -1.1920   0.0306
 92G  C2    C  CR16  0  -0.365   2.9199  -1.0640   0.0675
 92G  C4    C  CR6   0   0.029   0.7074  -0.0739   0.0407
 92G  C8    C  CR5   0   0.381  -0.7547  -0.1974   0.0083
 92G  C10   C  CR5   0   0.267  -2.7804   0.6743  -0.1056
 92G  C12   C  CR15  0  -0.611  -1.4610  -1.3575   0.0706
 92G  S11   S  S2    0   0.170  -3.1551  -1.0248  -0.0016
 92G  N9    N  N     0  -0.462  -1.5137   0.9436  -0.0881
 92G  N13   N  NH2   0  -0.821  -3.7578   1.5969  -0.2547
 92G  HO7   H  HOH1  0   0.475   5.2965  -0.4621   0.1508
 92G  H6    H  HCR6  0   0.263   3.1308   2.3144   0.1559
 92G  H3    H  HCR6  0   0.252   1.1246  -2.1899  -0.0122
 92G  H2    H  HCR6  0   0.273   3.5406  -1.9529   0.0561
 92G  H12   H  HCR5  0   0.294  -1.1068  -2.3713   0.1611
 92G  HN13  H  HNH2  0   0.404  -4.6924   1.3652   0.0370
 92G  HN1A  H  HNH2  0   0.401  -3.4924   2.5525  -0.0763
 92G  H5    H  HCR6  0   0.254   0.6902   2.0709   0.0892

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
 92G  O7   C1    single    1.347  0.020  1.347
 92G  O7   HO7   single    0.850  0.020  0.980
 92G  C6   C5    aromatic  1.384  0.020  1.384
 92G  C5   C4    aromatic  1.396  0.020  1.396
 92G  C5   H5    single    0.930  0.020  1.080
 92G  C6   C1    aromatic  1.392  0.020  1.392
 92G  C6   H6    single    0.930  0.020  1.080
 92G  C1   C2    aromatic  1.394  0.020  1.394
 92G  C2   C3    aromatic  1.384  0.020  1.384
 92G  C4   C3    aromatic  1.396  0.020  1.396
 92G  C3   H3    single    0.930  0.020  1.080
 92G  C2   H2    single    0.930  0.020  1.080
 92G  C4   C8    single    1.468  0.020  1.468
 92G  C12  C8    aromatic  1.360  0.020  1.360
 92G  C8   N9    aromatic  1.374  0.020  1.374
 92G  S11  C10   aromatic  1.743  0.020  1.743
 92G  N9   C10   aromatic  1.295  0.020  1.295
 92G  C10  N13   single    1.352  0.020  1.352
 92G  C12  S11   aromatic  1.728  0.020  1.728
 92G  C12  H12   single    0.930  0.020  1.080
 92G  N13  HN13  single    0.890  0.020  1.040
 92G  N13  HN1A  single    0.890  0.020  1.040

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
 92G  HO7   O7   C1    110.49  3.000
 92G  H5    C5   C4    119.40  3.000
 92G  H5    C5   C6    119.07  3.000
 92G  C4    C5   C6    121.54  3.000
 92G  H6    C6   C1    119.80  3.000
 92G  H6    C6   C5    120.15  3.000
 92G  C1    C6   C5    120.05  3.000
 92G  C2    C1   C6    119.19  3.000
 92G  C2    C1   O7    122.75  3.000
 92G  C6    C1   O7    118.06  3.000
 92G  H3    C3   C4    120.49  3.000
 92G  H3    C3   C2    118.08  3.000
 92G  C4    C3   C2    121.43  3.000
 92G  H2    C2   C3    119.58  3.000
 92G  H2    C2   C1    120.26  3.000
 92G  C3    C2   C1    120.16  3.000
 92G  C8    C4   C3    121.91  3.000
 92G  C8    C4   C5    120.45  3.000
 92G  C3    C4   C5    117.63  3.000
 92G  N9    C8   C12   115.14  3.000
 92G  N9    C8   C4    118.82  3.000
 92G  C12   C8   C4    126.04  3.000
 92G  N13   C10  N9    124.51  3.000
 92G  N13   C10  S11   121.08  3.000
 92G  N9    C10  S11   114.34  3.000
 92G  H12   C12  S11   120.46  3.000
 92G  H12   C12  C8    129.47  3.000
 92G  S11   C12  C8    110.07  3.000
 92G  C12   S11  C10    88.82  3.000
 92G  C10   N9   C8    111.63  3.000
 92G  HN1A  N13  HN13  114.31  3.000
 92G  HN1A  N13  C10   115.92  3.000
 92G  HN13  N13  C10   118.84  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
 92G  CONST_01  C2    C1   C6   C5     0.00  0.0  0
 92G  CONST_02  C2    C3   C4   C5     0.00  0.0  0
 92G  CONST_03  C12   C8   C4   C5   180.00  0.0  0
 92G  CONST_04  N9    C8   C4   C5     0.00  0.0  0
 92G  CONST_05  C3    C4   C5   C6     0.00  0.0  0
 92G  CONST_06  C8    C4   C5   C6   180.00  0.0  0
 92G  CONST_07  C3    C2   C1   C6     0.00  0.0  0
 92G  CONST_08  C4    C5   C6   C1     0.00  0.0  0
 92G  CONST_09  C4    C3   C2   C1     0.00  0.0  0
 92G  CONST_10  C12   C8   C4   C3     0.00  0.0  0
 92G  CONST_11  N9    C8   C4   C3   180.00  0.0  0
 92G  CONST_12  C8    C4   C3   C2   180.00  0.0  0
 92G  CONST_13  S11   C12  C8   C4   180.00  0.0  0
 92G  CONST_14  C10   N9   C8   C4   180.00  0.0  0
 92G  CONST_15  C10   S11  C12  C8     0.00  0.0  0
 92G  CONST_16  S11   C10  N9   C8     0.00  0.0  0
 92G  CONST_17  C12   C8   N9   C10    0.00  0.0  0
 92G  CONST_18  N9    C10  S11  C12    0.00  0.0  0
 92G  CONST_19  N9    C8   C12  S11    0.00  0.0  0
 92G  CONST_20  C5    C6   C1   O7   180.00  0.0  0
 92G  CONST_21  C3    C2   C1   O7   180.00  0.0  0
 92G  CONST_22  N13   C10  N9   C8   180.00  0.0  0
 92G  CONST_23  N13   C10  S11  C12  180.00  0.0  0
 92G  CONST_24  H3    C3   C4   C5   180.00  0.0  0
 92G  CONST_25  H2    C2   C1   C6   180.00  0.0  0
 92G  CONST_26  H5    C5   C6   C1   180.00  0.0  0
 92G  CONST_27  H6    C6   C1   C2   180.00  0.0  0
 92G  CONST_28  H12   C12  C8   C4     0.00  0.0  0
 92G  CONST_30  HN1A  N13  C10  S11  180.00  0.0  0

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
 92G  plan-1  C4    0.020
 92G  plan-1  C8    0.020
 92G  plan-1  C10   0.020
 92G  plan-1  C12   0.020
 92G  plan-1  S11   0.020
 92G  plan-1  N9    0.020
 92G  plan-1  N13   0.020
 92G  plan-1  H12   0.020
 92G  plan-2  O7    0.020
 92G  plan-2  C5    0.020
 92G  plan-2  C6    0.020
 92G  plan-2  C1    0.020
 92G  plan-2  C3    0.020
 92G  plan-2  C2    0.020
 92G  plan-2  C4    0.020
 92G  plan-2  C8    0.020
 92G  plan-2  H6    0.020
 92G  plan-2  H3    0.020
 92G  plan-2  H2    0.020
 92G  plan-2  H5    0.020
 92G  plan-3  C10   0.020
 92G  plan-3  N13   0.020
 92G  plan-3  HN13  0.020
 92G  plan-3  HN1A  0.020

