# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:48:49 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3,5-dichloro-4-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(Cl)c(O)c(Cl)c1
#
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
 FGZ  FGZ  '3,5-dichloro-4-hydroxybenzoic acid'  ligand  16  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FGZ
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
 FGZ  O01  O   O     0  -0.436  -3.5133  -1.2469   0.1392
 FGZ  C02  C   C     0   0.546  -2.9112  -0.2035   0.0586
 FGZ  O03  O   OH1   0  -0.593  -3.5011   0.9813   0.0163
 FGZ  C04  C   CR6   0  -0.123  -1.4340  -0.1128  -0.0047
 FGZ  C05  C   CR16  0  -0.211  -0.7003  -1.2959   0.0036
 FGZ  C06  C   CR6   0  -0.134   0.6758  -1.2557  -0.0550
 FGZ  CL1  CL  CL    0  -0.081   1.5885  -2.7179  -0.0476
 FGZ  C08  C   CR6   0   0.500   1.3693  -0.0435  -0.1206
 FGZ  O09  O   OH1   0  -0.576   2.6935  -0.0731  -0.1736
 FGZ  C10  C   CR6   0  -0.152   0.6096   1.1298  -0.1260
 FGZ  CL2  CL  CL    0  -0.089   1.4464   2.6416  -0.2076
 FGZ  C12  C   CR16  0  -0.219  -0.7690   1.1074  -0.0701
 FGZ  H1   H   HOH1  0   0.491  -4.4630   0.8749   0.0579
 FGZ  H2   H   HCR6  0   0.294  -1.2046  -2.2510   0.0552
 FGZ  H3   H   HOH1  0   0.483   3.0665   0.8182  -0.2226
 FGZ  H4   H   HCR6  0   0.298  -1.3116   2.0419  -0.0765

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
 FGZ  O01  C02  double    1.207  0.020  1.207
 FGZ  O03  C02  single    1.324  0.020  1.324
 FGZ  C02  C04  single    1.481  0.020  1.481
 FGZ  C04  C05  aromatic  1.392  0.020  1.392
 FGZ  C04  C12  aromatic  1.391  0.020  1.391
 FGZ  C05  C06  aromatic  1.378  0.020  1.378
 FGZ  C12  C10  aromatic  1.380  0.020  1.380
 FGZ  C06  CL1  single    1.724  0.020  1.724
 FGZ  C06  C08  aromatic  1.398  0.020  1.398
 FGZ  C10  C08  aromatic  1.398  0.020  1.398
 FGZ  C10  CL2  single    1.730  0.020  1.730
 FGZ  C08  O09  single    1.326  0.020  1.326
 FGZ  O03  H1   single    0.850  0.020  0.980
 FGZ  C05  H2   single    0.930  0.020  1.080
 FGZ  O09  H3   single    0.850  0.020  0.980
 FGZ  C12  H4   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
 FGZ  C04  C02  O03  112.84  3.000
 FGZ  C04  C02  O01  123.58  3.000
 FGZ  O03  C02  O01  123.58  3.000
 FGZ  H1   O03  C02  110.04  3.000
 FGZ  C12  C04  C05  119.58  3.000
 FGZ  C12  C04  C02  122.17  3.000
 FGZ  C05  C04  C02  118.25  3.000
 FGZ  H2   C05  C06  119.58  3.000
 FGZ  H2   C05  C04  120.34  3.000
 FGZ  C06  C05  C04  120.09  3.000
 FGZ  C08  C06  CL1  118.23  3.000
 FGZ  C08  C06  C05  121.51  3.000
 FGZ  CL1  C06  C05  120.26  3.000
 FGZ  C10  C08  O09  124.16  3.000
 FGZ  O09  C08  C06  118.56  3.000
 FGZ  C10  C08  C06  117.28  3.000
 FGZ  H3   O09  C08  111.50  3.000
 FGZ  C12  C10  CL2  119.96  3.000
 FGZ  CL2  C10  C08  118.09  3.000
 FGZ  C12  C10  C08  121.95  3.000
 FGZ  H4   C12  C10  119.17  3.000
 FGZ  H4   C12  C04  121.25  3.000
 FGZ  C10  C12  C04  119.59  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
 FGZ  CONST_01  C08  C06  C05  C04    0.00   0.0  0
 FGZ  CONST_02  C08  C10  C12  C04    0.00   0.0  0
 FGZ  CONST_03  C10  C12  C04  C05    0.00   0.0  0
 FGZ  CONST_04  C10  C08  C06  C05    0.00   0.0  0
 FGZ  CONST_05  C12  C04  C05  C06    0.00   0.0  0
 FGZ  CONST_06  C12  C10  C08  C06    0.00   0.0  0
 FGZ  CONST_07  C06  C05  C04  C02  180.00   0.0  0
 FGZ  CONST_08  C10  C12  C04  C02  180.00   0.0  0
 FGZ  CONST_09  CL1  C06  C05  C04  180.00   0.0  0
 FGZ  CONST_10  CL2  C10  C12  C04  180.00   0.0  0
 FGZ  CONST_11  O09  C08  C06  C05  180.00   0.0  0
 FGZ  CONST_12  CL2  C10  C08  C06  180.00   0.0  0
 FGZ  CONST_13  C10  C08  C06  CL1  180.00   0.0  0
 FGZ  CONST_14  C12  C10  C08  O09  180.00   0.0  0
 FGZ  CONST_15  H4   C12  C04  C05  180.00   0.0  0
 FGZ  CONST_16  H2   C05  C06  C08  180.00   0.0  0
 FGZ  CONST_17  H1   O03  C02  C04  180.00   0.0  0
 FGZ  Var_01    C05  C04  C02  O01    1.26  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
 FGZ  plan-1  C02  0.020
 FGZ  plan-1  C04  0.020
 FGZ  plan-1  C05  0.020
 FGZ  plan-1  C06  0.020
 FGZ  plan-1  CL1  0.020
 FGZ  plan-1  C08  0.020
 FGZ  plan-1  O09  0.020
 FGZ  plan-1  C10  0.020
 FGZ  plan-1  CL2  0.020
 FGZ  plan-1  C12  0.020
 FGZ  plan-1  H2   0.020
 FGZ  plan-1  H4   0.020
 FGZ  plan-2  O01  0.020
 FGZ  plan-2  C02  0.020
 FGZ  plan-2  O03  0.020
 FGZ  plan-2  C04  0.020
 FGZ  plan-2  H1   0.020

