# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:48:11 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-chlorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Cl)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
 174  174  '4-chlorobenzoic acid     '  ligand  14  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_174
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
 174  CL4  CL  CL     0  -0.137   0.0134  -0.0279  -3.3748
 174  C4   C   CR6    0  -0.048   0.0081  -0.0202  -1.6388
 174  C5   C   CR16   0  -0.203  -1.2012   0.0056  -0.9613
 174  C6   C   CR16   0  -0.294  -1.1937   0.0111   0.4259
 174  C3   C   CR16   0  -0.203   1.2131  -0.0398  -0.9536
 174  C2   C   CR16   0  -0.294   1.1968  -0.0336   0.4334
 174  C1   C   CR6    0  -0.088  -0.0006  -0.0083   1.1433
 174  C    C   C      0   0.399  -0.0050  -0.0022   2.6677
 174  O1   O   OC    -1  -0.591   1.1081  -0.0197   3.2260
 174  O2   O   O      0  -0.591  -1.1210   0.0196   3.2198
 174  H5   H   HCR6   0   0.272  -2.1356   0.0220  -1.5065
 174  H6   H   HCR6   0   0.254  -2.1352   0.0323   0.9584
 174  H3   H   HCR6   0   0.272   2.1513  -0.0602  -1.4921
 174  H2   H   HCR6   0   0.254   2.1349  -0.0494   0.9724

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
 174  CL4  C4  single    1.736  0.020  1.736
 174  C4   C5  aromatic  1.386  0.020  1.386
 174  C4   C3  aromatic  1.386  0.020  1.386
 174  C5   C6  aromatic  1.387  0.020  1.387
 174  C5   H5  single    0.930  0.020  1.080
 174  C6   C1  aromatic  1.392  0.020  1.392
 174  C6   H6  single    0.930  0.020  1.080
 174  C3   C2  aromatic  1.387  0.020  1.387
 174  C3   H3  single    0.930  0.020  1.080
 174  C2   C1  aromatic  1.392  0.020  1.392
 174  C2   H2  single    0.930  0.020  1.080
 174  C1   C   single    1.524  0.020  1.524
 174  C    O1  deloc     1.245  0.020  1.245
 174  C    O2  deloc     1.245  0.020  1.245

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
 174  C3  C4  C5   121.13  3.000
 174  C3  C4  CL4  119.44  3.000
 174  C5  C4  CL4  119.44  3.000
 174  H5  C5  C6   120.56  3.000
 174  H5  C5  C4   120.49  3.000
 174  C6  C5  C4   118.95  3.000
 174  H6  C6  C1   119.50  3.000
 174  H6  C6  C5   119.18  3.000
 174  C1  C6  C5   121.32  3.000
 174  H3  C3  C2   120.52  3.000
 174  H3  C3  C4   120.53  3.000
 174  C2  C3  C4   118.94  3.000
 174  H2  C2  C1   119.47  3.000
 174  H2  C2  C3   119.20  3.000
 174  C1  C2  C3   121.33  3.000
 174  C   C1  C2   120.82  3.000
 174  C   C1  C6   120.85  3.000
 174  C2  C1  C6   118.33  3.000
 174  O2  C   O1   127.05  3.000
 174  O2  C   C1   116.48  3.000
 174  O1  C   C1   116.47  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
 174  CONST_01  C1  C6  C5  C4      0.00   0.0  0
 174  CONST_02  C1  C2  C3  C4      0.00   0.0  0
 174  CONST_03  C2  C3  C4  C5      0.00   0.0  0
 174  CONST_04  C2  C1  C6  C5      0.00   0.0  0
 174  CONST_05  C3  C4  C5  C6      0.00   0.0  0
 174  CONST_06  C3  C2  C1  C6      0.00   0.0  0
 174  CONST_07  C6  C5  C4  CL4   180.00   0.0  0
 174  CONST_08  C2  C3  C4  CL4   180.00   0.0  0
 174  CONST_09  C   C1  C6  C5    180.00   0.0  0
 174  CONST_10  C   C1  C2  C3    180.00   0.0  0
 174  CONST_11  H6  C6  C5  C4    180.00   0.0  0
 174  CONST_12  H2  C2  C3  C4    180.00   0.0  0
 174  CONST_13  H3  C3  C4  C5    180.00   0.0  0
 174  CONST_14  H5  C5  C4  C3    180.00   0.0  0
 174  Var_01    O1  C   C1  C6   -179.94  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
 174  plan-1  CL4  0.020
 174  plan-1  C4   0.020
 174  plan-1  C5   0.020
 174  plan-1  C6   0.020
 174  plan-1  C3   0.020
 174  plan-1  C2   0.020
 174  plan-1  C1   0.020
 174  plan-1  C    0.020
 174  plan-1  H5   0.020
 174  plan-1  H6   0.020
 174  plan-1  H3   0.020
 174  plan-1  H2   0.020
 174  plan-2  C1   0.020
 174  plan-2  C    0.020
 174  plan-2  O1   0.020
 174  plan-2  O2   0.020

