# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:19:41 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  15  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  -0.588  -3.4828  -1.2085   0.0840
 FGZ  C02  C   C      0   0.414  -2.9439  -0.0884   0.0243
 FGZ  O03  O   OC    -1  -0.588  -3.5073   1.0211   0.0019
 FGZ  C04  C   C      0  -0.135  -1.4205  -0.0732  -0.0277
 FGZ  C05  C   C1     0  -0.251  -0.6971  -1.2606  -0.0103
 FGZ  C06  C   C      0  -0.130   0.6834  -1.2422  -0.0598
 FGZ  CL1  CL  CL     0  -0.105   1.5746  -2.7251  -0.0373
 FGZ  C08  C   C      0   0.470   1.3994  -0.0466  -0.1272
 FGZ  O09  O   OH1    0  -0.591   2.7316  -0.0946  -0.1725
 FGZ  C10  C   C      0  -0.149   0.6540   1.1333  -0.1421
 FGZ  CL2  CL  CL     0  -0.112   1.5159   2.6388  -0.2249
 FGZ  C12  C   C1     0  -0.256  -0.7271   1.1285  -0.0939
 FGZ  H2   H   H      0   0.272  -1.2197  -2.2060   0.0430
 FGZ  H3   H   HOH1   0   0.476   3.1075   0.7942  -0.2259
 FGZ  H4   H   H      0   0.275  -1.2702   2.0636  -0.1086

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  deloc     1.244  0.020  1.244
 FGZ  O03  C02  deloc     1.245  0.020  1.245
 FGZ  C02  C04  single    1.524  0.020  1.524
 FGZ  C04  C05  aromatic  1.390  0.020  1.390
 FGZ  C04  C12  aromatic  1.389  0.020  1.389
 FGZ  C05  C06  aromatic  1.382  0.020  1.382
 FGZ  C12  C10  aromatic  1.382  0.020  1.382
 FGZ  C06  CL1  single    1.730  0.020  1.730
 FGZ  C06  C08  aromatic  1.395  0.020  1.395
 FGZ  C10  C08  aromatic  1.396  0.020  1.396
 FGZ  C10  CL2  single    1.737  0.020  1.737
 FGZ  C08  O09  single    1.334  0.020  1.334
 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  116.29  3.000
 FGZ  C04  C02  O01  116.32  3.000
 FGZ  O03  C02  O01  127.39  3.000
 FGZ  C12  C04  C05  118.66  3.000
 FGZ  C12  C04  C02  120.61  3.000
 FGZ  C05  C04  C02  120.73  3.000
 FGZ  H2   C05  C06  119.75  3.000
 FGZ  H2   C05  C04  119.72  3.000
 FGZ  C06  C05  C04  120.54  3.000
 FGZ  C08  C06  CL1  118.09  3.000
 FGZ  C08  C06  C05  121.73  3.000
 FGZ  CL1  C06  C05  120.19  3.000
 FGZ  C10  C08  O09  124.29  3.000
 FGZ  O09  C08  C06  118.90  3.000
 FGZ  C10  C08  C06  116.81  3.000
 FGZ  H3   O09  C08  110.93  3.000
 FGZ  C12  C10  CL2  120.05  3.000
 FGZ  CL2  C10  C08  117.93  3.000
 FGZ  C12  C10  C08  122.03  3.000
 FGZ  H4   C12  C10  119.89  3.000
 FGZ  H4   C12  C04  119.87  3.000
 FGZ  C10  C12  C04  120.24  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  Var_01    C05  C04  C02  O01    0.10  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

