# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:58:03 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-(1,3-thiazol-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)c2sccn2
#
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
 5F5  5F5  '3-(1,3-thiazol-2-yl)benzoic acid'  ligand  21  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5F5
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
 5F5  C1  C  CR6   0   0.129  -0.2989   0.4151   0.0224
 5F5  C2  C  CR16  0  -0.310  -0.1119   1.7975   0.0467
 5F5  C3  C  CR16  0  -0.222   1.1646   2.3347   0.0507
 5F5  C4  C  CR16  0  -0.266   2.2748   1.5057   0.0301
 5F5  C5  C  CR6   0  -0.057   2.0999   0.1227   0.0060
 5F5  C6  C  CR16  0  -0.304   0.8188  -0.4149   0.0027
 5F5  C7  C  C     0   0.540   3.2494  -0.8193  -0.0177
 5F5  C8  C  CR15  0  -0.502  -4.0125  -0.6609   0.0189
 5F5  O   O  O     0  -0.434   3.1315  -2.0207  -0.0313
 5F5  O1  O  OH1   0  -0.592   4.4211  -0.2024  -0.0235
 5F5  C   C  CR5   0   0.015  -1.6349  -0.1828   0.0167
 5F5  S   S  S2    0   0.241  -3.0799   0.7718   0.0452
 5F5  C9  C  CR15  0  -0.008  -3.1878  -1.7402  -0.0086
 5F5  N   N  N     0  -0.393  -1.8567  -1.4616  -0.0100
 5F5  H   H  HCR6  0   0.266  -0.9588   2.4729   0.0623
 5F5  H1  H  HCR6  0   0.276   1.2935   3.4081   0.0694
 5F5  H2  H  HCR6  0   0.275   3.2635   1.9423   0.0332
 5F5  H3  H  HCR6  0   0.269   0.6846  -1.4877  -0.0155
 5F5  H4  H  HOH1  0   0.490   5.1390  -0.8527  -0.0424
 5F5  H6  H  HCR5  0   0.276  -3.5211  -2.7678  -0.0286
 5F5  H5  H  HCR5  0   0.313  -5.0902  -0.6354   0.0257

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
 5F5  O   C7  double    1.207  0.020  1.207
 5F5  C7  O1  single    1.324  0.020  1.324
 5F5  C7  C5  single    1.486  0.020  1.486
 5F5  C4  C5  aromatic  1.394  0.020  1.394
 5F5  C4  C3  aromatic  1.386  0.020  1.386
 5F5  C5  C6  aromatic  1.389  0.020  1.389
 5F5  C3  C2  aromatic  1.385  0.020  1.385
 5F5  N   C9  aromatic  1.360  0.020  1.360
 5F5  N   C   aromatic  1.298  0.020  1.298
 5F5  C6  C1  aromatic  1.392  0.020  1.392
 5F5  C2  C1  aromatic  1.395  0.020  1.395
 5F5  C1  C   single    1.464  0.020  1.464
 5F5  C9  C8  aromatic  1.359  0.020  1.359
 5F5  C   S   aromatic  1.732  0.020  1.732
 5F5  C8  S   aromatic  1.710  0.020  1.710
 5F5  C2  H   single    0.930  0.020  1.080
 5F5  C3  H1  single    0.930  0.020  1.080
 5F5  C4  H2  single    0.930  0.020  1.080
 5F5  C6  H3  single    0.930  0.020  1.080
 5F5  C8  H5  single    0.930  0.020  1.080
 5F5  O1  H4  single    0.850  0.020  0.980
 5F5  C9  H6  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
 5F5  C   C1  C6  119.28  3.000
 5F5  C   C1  C2  121.81  3.000
 5F5  C6  C1  C2  118.90  3.000
 5F5  H   C2  C3  118.60  3.000
 5F5  H   C2  C1  120.88  3.000
 5F5  C3  C2  C1  120.53  3.000
 5F5  H1  C3  C4  119.91  3.000
 5F5  H1  C3  C2  119.67  3.000
 5F5  C4  C3  C2  120.42  3.000
 5F5  H2  C4  C5  121.03  3.000
 5F5  H2  C4  C3  119.42  3.000
 5F5  C5  C4  C3  119.55  3.000
 5F5  C7  C5  C6  117.90  3.000
 5F5  C6  C5  C4  119.97  3.000
 5F5  C7  C5  C4  122.13  3.000
 5F5  H3  C6  C5  119.89  3.000
 5F5  H3  C6  C1  119.48  3.000
 5F5  C5  C6  C1  120.63  3.000
 5F5  O1  C7  O   123.37  3.000
 5F5  O1  C7  C5  112.90  3.000
 5F5  O   C7  C5  123.73  3.000
 5F5  H5  C8  C9  128.74  3.000
 5F5  H5  C8  S   121.69  3.000
 5F5  C9  C8  S   109.57  3.000
 5F5  H4  O1  C7  110.06  3.000
 5F5  N   C   S   113.62  3.000
 5F5  S   C   C1  122.43  3.000
 5F5  N   C   C1  123.95  3.000
 5F5  C   S   C8   89.60  3.000
 5F5  H6  C9  N   119.79  3.000
 5F5  H6  C9  C8  124.66  3.000
 5F5  N   C9  C8  115.56  3.000
 5F5  C9  N   C   111.66  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
 5F5  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 5F5  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 5F5  CONST_03  C9  N   C   C1  180.00   0.0  0
 5F5  CONST_04  C8  S   C   C1  180.00   0.0  0
 5F5  CONST_05  C5  C4  C3  C2    0.00   0.0  0
 5F5  CONST_06  C5  C6  C1  C2    0.00   0.0  0
 5F5  CONST_07  N   C   C1  C2  180.00   0.0  0
 5F5  CONST_08  S   C   C1  C2    0.00   0.0  0
 5F5  CONST_09  C6  C5  C4  C3    0.00   0.0  0
 5F5  CONST_10  C6  C1  C2  C3    0.00   0.0  0
 5F5  CONST_11  C   C1  C2  C3  180.00   0.0  0
 5F5  CONST_12  C   C1  C6  C5  180.00   0.0  0
 5F5  CONST_13  N   C   C1  C6    0.00   0.0  0
 5F5  CONST_14  S   C   C1  C6  180.00   0.0  0
 5F5  CONST_15  C   N   C9  C8    0.00   0.0  0
 5F5  CONST_16  N   C   S   C8    0.00   0.0  0
 5F5  CONST_17  C9  C8  S   C     0.00   0.0  0
 5F5  CONST_18  C9  N   C   S     0.00   0.0  0
 5F5  CONST_19  N   C9  C8  S     0.00   0.0  0
 5F5  CONST_20  C7  C5  C6  C1  180.00   0.0  0
 5F5  CONST_21  C7  C5  C4  C3  180.00   0.0  0
 5F5  CONST_22  H1  C3  C2  C1  180.00   0.0  0
 5F5  CONST_23  H2  C4  C3  C2  180.00   0.0  0
 5F5  CONST_24  H3  C6  C1  C2  180.00   0.0  0
 5F5  CONST_25  H   C2  C3  C4  180.00   0.0  0
 5F5  CONST_26  H6  C9  N   C   180.00   0.0  0
 5F5  CONST_27  H5  C8  S   C   180.00   0.0  0
 5F5  CONST_28  H4  O1  C7  C5  180.00   0.0  0
 5F5  Var_01    O   C7  C5  C4  179.57  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
 5F5  plan-1  C1  0.020
 5F5  plan-1  C8  0.020
 5F5  plan-1  C   0.020
 5F5  plan-1  S   0.020
 5F5  plan-1  C9  0.020
 5F5  plan-1  N   0.020
 5F5  plan-1  H6  0.020
 5F5  plan-1  H5  0.020
 5F5  plan-2  C1  0.020
 5F5  plan-2  C2  0.020
 5F5  plan-2  C3  0.020
 5F5  plan-2  C4  0.020
 5F5  plan-2  C5  0.020
 5F5  plan-2  C6  0.020
 5F5  plan-2  C7  0.020
 5F5  plan-2  C   0.020
 5F5  plan-2  H   0.020
 5F5  plan-2  H1  0.020
 5F5  plan-2  H2  0.020
 5F5  plan-2  H3  0.020
 5F5  plan-3  C5  0.020
 5F5  plan-3  C7  0.020
 5F5  plan-3  O   0.020
 5F5  plan-3  O1  0.020
 5F5  plan-3  H4  0.020

