# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:51:04 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: benzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(O)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
 HQE  HQE  'benzene-1,4-diol         '  ligand  14  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HQE
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
 HQE  C1  C  CR16  0  -0.324   0.6881   1.3108   0.0144
 HQE  C2  C  CR16  0  -0.324  -0.6967   1.3158  -0.0107
 HQE  C3  C  CR6   0   0.329  -1.4062   0.1226  -0.1223
 HQE  O3  O  OH1   0  -0.643  -2.7592   0.1862  -0.1420
 HQE  C4  C  CR16  0  -0.368  -0.7034  -1.0730  -0.2080
 HQE  C5  C  CR16  0  -0.369   0.6858  -1.0776  -0.1834
 HQE  C6  C  CR6   0   0.329   1.3932   0.1132  -0.0726
 HQE  O6  O  OH1   0  -0.643   2.7467   0.1669  -0.0442
 HQE  H1  H  HCR6  0   0.263   1.2277   2.2457   0.1023
 HQE  H2  H  HCR6  0   0.263  -1.2313   2.2550   0.0574
 HQE  H3  H  HOH1  0   0.470  -3.1304  -0.6956  -0.2514
 HQE  H4  H  HCR6  0   0.272  -1.2335  -2.0149  -0.2961
 HQE  H5  H  HCR6  0   0.272   1.2115  -2.0235  -0.2541
 HQE  H6  H  HOH1  0   0.470   3.1149  -0.7195  -0.1221

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
 HQE  C5  C4  aromatic  1.389  0.020  1.389
 HQE  C5  C6  aromatic  1.389  0.020  1.389
 HQE  O6  C6  single    1.355  0.020  1.355
 HQE  C4  C3  aromatic  1.390  0.020  1.390
 HQE  C6  C1  aromatic  1.392  0.020  1.392
 HQE  C3  O3  single    1.355  0.020  1.355
 HQE  C3  C2  aromatic  1.393  0.020  1.393
 HQE  C1  C2  aromatic  1.385  0.020  1.385
 HQE  C1  H1  single    0.930  0.020  1.080
 HQE  C2  H2  single    0.930  0.020  1.080
 HQE  O3  H3  single    0.850  0.020  0.980
 HQE  C4  H4  single    0.930  0.020  1.080
 HQE  C5  H5  single    0.930  0.020  1.080
 HQE  O6  H6  single    0.850  0.020  0.980

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
 HQE  H1  C1  C6  119.69  3.000
 HQE  H1  C1  C2  119.77  3.000
 HQE  C6  C1  C2  120.54  3.000
 HQE  H2  C2  C3  119.78  3.000
 HQE  H2  C2  C1  119.71  3.000
 HQE  C3  C2  C1  120.51  3.000
 HQE  C4  C3  O3  123.00  3.000
 HQE  O3  C3  C2  118.02  3.000
 HQE  C4  C3  C2  118.98  3.000
 HQE  H3  O3  C3  110.10  3.000
 HQE  H4  C4  C5  119.17  3.000
 HQE  H4  C4  C3  120.34  3.000
 HQE  C5  C4  C3  120.49  3.000
 HQE  H5  C5  C6  120.38  3.000
 HQE  H5  C5  C4  119.11  3.000
 HQE  C6  C5  C4  120.51  3.000
 HQE  O6  C6  C5  122.97  3.000
 HQE  O6  C6  C1  118.06  3.000
 HQE  C5  C6  C1  118.96  3.000
 HQE  H6  O6  C6  110.11  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
 HQE  CONST_01  C4  C5  C6  C1    0.00  0.0  0
 HQE  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 HQE  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 HQE  CONST_04  C5  C6  C1  C2    0.00  0.0  0
 HQE  CONST_05  C6  C5  C4  C3    0.00  0.0  0
 HQE  CONST_06  C6  C1  C2  C3    0.00  0.0  0
 HQE  CONST_07  O3  C3  C2  C1  180.00  0.0  0
 HQE  CONST_08  O6  C6  C1  C2  180.00  0.0  0
 HQE  CONST_09  C5  C4  C3  O3  180.00  0.0  0
 HQE  CONST_10  O6  C6  C5  C4  180.00  0.0  0
 HQE  CONST_11  H5  C5  C6  C1  180.00  0.0  0
 HQE  CONST_12  H4  C4  C3  C2  180.00  0.0  0
 HQE  CONST_13  H1  C1  C2  C3  180.00  0.0  0
 HQE  CONST_14  H2  C2  C3  C4  180.00  0.0  0

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
 HQE  plan-1  C1  0.020
 HQE  plan-1  C2  0.020
 HQE  plan-1  C3  0.020
 HQE  plan-1  O3  0.020
 HQE  plan-1  C4  0.020
 HQE  plan-1  C5  0.020
 HQE  plan-1  C6  0.020
 HQE  plan-1  O6  0.020
 HQE  plan-1  H1  0.020
 HQE  plan-1  H2  0.020
 HQE  plan-1  H4  0.020
 HQE  plan-1  H5  0.020

