# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:31:59 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  20  14  .  2021-08-04  2021-08-04  
;
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   0.126  -0.2995   0.4246   0.0074
 5F5  C2  C  CR16   0  -0.330  -0.1229   1.8086   0.0143
 5F5  C3  C  CR16   0  -0.226   1.1544   2.3454   0.0124
 5F5  C4  C  CR16   0  -0.295   2.2639   1.5122   0.0045
 5F5  C5  C  CR6    0  -0.076   2.1088   0.1278  -0.0022
 5F5  C6  C  CR16   0  -0.339   0.8249  -0.4017  -0.0010
 5F5  C7  C  C      0   0.404   3.3250  -0.7944  -0.0124
 5F5  C8  C  CR15   0  -0.505  -4.0162  -0.6551  -0.0007
 5F5  O   O  O      0  -0.589   3.0957  -2.0182  -0.0215
 5F5  O1  O  OC    -1  -0.591   4.4401  -0.2406  -0.0106
 5F5  C   C  CR5    0   0.012  -1.6335  -0.1777   0.0101
 5F5  S   S  S2     0   0.227  -3.0815   0.7778  -0.0303
 5F5  C9  C  CR15   0  -0.012  -3.1915  -1.7333   0.0352
 5F5  N   N  N      0  -0.395  -1.8592  -1.4562   0.0409
 5F5  H   H  HCR6   0   0.253  -0.9732   2.4806   0.0235
 5F5  H1  H  HCR6   0   0.258   1.2814   3.4201   0.0183
 5F5  H2  H  HCR6   0   0.250   3.2589   1.9366   0.0045
 5F5  H3  H  HCR6   0   0.247   0.6966  -1.4753  -0.0069
 5F5  H6  H  HCR5   0   0.273  -3.5247  -2.7609   0.0600
 5F5  H5  H  HCR5   0   0.309  -5.0939  -0.6314  -0.0104

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  deloc     1.245  0.020  1.245
 5F5  C7  O1  deloc     1.245  0.020  1.245
 5F5  C7  C5  single    1.526  0.020  1.526
 5F5  C4  C5  aromatic  1.393  0.020  1.393
 5F5  C4  C3  aromatic  1.388  0.020  1.388
 5F5  C5  C6  aromatic  1.389  0.020  1.389
 5F5  C3  C2  aromatic  1.386  0.020  1.386
 5F5  N   C9  aromatic  1.361  0.020  1.361
 5F5  N   C   aromatic  1.299  0.020  1.299
 5F5  C6  C1  aromatic  1.395  0.020  1.395
 5F5  C2  C1  aromatic  1.395  0.020  1.395
 5F5  C1  C   single    1.464  0.020  1.464
 5F5  C9  C8  aromatic  1.358  0.020  1.358
 5F5  C   S   aromatic  1.735  0.020  1.735
 5F5  C8  S   aromatic  1.711  0.020  1.711
 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  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  119.39  3.000
 5F5  C   C1  C2  121.57  3.000
 5F5  C6  C1  C2  119.04  3.000
 5F5  H   C2  C3  118.89  3.000
 5F5  H   C2  C1  121.05  3.000
 5F5  C3  C2  C1  120.06  3.000
 5F5  H1  C3  C4  120.17  3.000
 5F5  H1  C3  C2  119.53  3.000
 5F5  C4  C3  C2  120.30  3.000
 5F5  H2  C4  C5  119.49  3.000
 5F5  H2  C4  C3  120.00  3.000
 5F5  C5  C4  C3  120.51  3.000
 5F5  C7  C5  C6  120.42  3.000
 5F5  C6  C5  C4  118.80  3.000
 5F5  C7  C5  C4  120.78  3.000
 5F5  H3  C6  C5  119.22  3.000
 5F5  H3  C6  C1  119.50  3.000
 5F5  C5  C6  C1  121.28  3.000
 5F5  O1  C7  O   127.02  3.000
 5F5  O1  C7  C5  116.42  3.000
 5F5  O   C7  C5  116.56  3.000
 5F5  H5  C8  C9  128.66  3.000
 5F5  H5  C8  S   121.84  3.000
 5F5  C9  C8  S   109.49  3.000
 5F5  N   C   S   113.42  3.000
 5F5  S   C   C1  122.27  3.000
 5F5  N   C   C1  124.31  3.000
 5F5  C   S   C8   89.68  3.000
 5F5  H6  C9  N   119.70  3.000
 5F5  H6  C9  C8  124.64  3.000
 5F5  N   C9  C8  115.65  3.000
 5F5  C9  N   C   111.75  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  Var_01    O   C7  C5  C4  -179.81  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

