# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 22:11:41 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: benzene-1,3,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)cc(O)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
 13X  13X  'benzene-1,3,5-triol      '  ligand  15  9  .  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_13X
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
 13X  O9  O  OH1   0  -0.633   0.8434  -2.5968  -0.0181
 13X  C4  C  CR6   0   0.385   0.4556  -1.3077  -0.0266
 13X  C3  C  CR16  0  -0.499  -0.9076  -1.0564   0.1186
 13X  C2  C  CR6   0   0.385  -1.3514   0.2601   0.1172
 13X  O8  O  OH1   0  -0.633  -2.6534   0.5731   0.2548
 13X  C5  C  CR16  0  -0.499   1.3654  -0.2678  -0.1725
 13X  C6  C  CR6   0   0.386   0.8944   1.0436  -0.1709
 13X  O7  O  OH1   0  -0.633   1.8088   2.0216  -0.3121
 13X  C1  C  CR16  0  -0.500  -0.4592   1.3209  -0.0268
 13X  H1  H  HOH1  0   0.475   1.8009  -2.6615  -0.1078
 13X  H2  H  HCR6  0   0.272  -1.6014  -1.8818   0.2299
 13X  H3  H  HOH1  0   0.475  -3.1837  -0.2258   0.3508
 13X  H4  H  HCR6  0   0.272   2.4259  -0.4601  -0.2860
 13X  H5  H  HOH1  0   0.475   1.3801   2.8846  -0.3008
 13X  H6  H  HCR6  0   0.272  -0.8250   2.3415  -0.0229

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
 13X  O7  C6  single    1.346  0.020  1.346
 13X  C1  C6  aromatic  1.389  0.020  1.389
 13X  C1  C2  aromatic  1.394  0.020  1.394
 13X  C6  C5  aromatic  1.393  0.020  1.393
 13X  O8  C2  single    1.346  0.020  1.346
 13X  C2  C3  aromatic  1.389  0.020  1.389
 13X  C5  C4  aromatic  1.389  0.020  1.389
 13X  C3  C4  aromatic  1.394  0.020  1.394
 13X  C4  O9  single    1.346  0.020  1.346
 13X  O9  H1  single    0.850  0.020  0.980
 13X  C3  H2  single    0.930  0.020  1.080
 13X  O8  H3  single    0.850  0.020  0.980
 13X  C5  H4  single    0.930  0.020  1.080
 13X  O7  H5  single    0.850  0.020  0.980
 13X  C1  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
 13X  H1  O9  C4  110.48  3.000
 13X  C5  C4  C3  121.09  3.000
 13X  C3  C4  O9  116.99  3.000
 13X  C5  C4  O9  121.92  3.000
 13X  H2  C3  C2  121.15  3.000
 13X  H2  C3  C4  119.97  3.000
 13X  C2  C3  C4  118.89  3.000
 13X  C1  C2  O8  116.92  3.000
 13X  O8  C2  C3  121.95  3.000
 13X  C1  C2  C3  121.13  3.000
 13X  H3  O8  C2  110.47  3.000
 13X  H4  C5  C6  119.86  3.000
 13X  H4  C5  C4  121.26  3.000
 13X  C6  C5  C4  118.88  3.000
 13X  C1  C6  O7  121.85  3.000
 13X  C1  C6  C5  121.15  3.000
 13X  O7  C6  C5  117.00  3.000
 13X  H5  O7  C6  110.31  3.000
 13X  H6  C1  C6  121.13  3.000
 13X  H6  C1  C2  120.01  3.000
 13X  C6  C1  C2  118.86  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
 13X  CONST_01  C1  C6  C5  C4    0.00  0.0  0
 13X  CONST_02  C1  C2  C3  C4    0.00  0.0  0
 13X  CONST_03  C6  C1  C2  C3    0.00  0.0  0
 13X  CONST_04  C6  C5  C4  C3    0.00  0.0  0
 13X  CONST_05  C5  C6  C1  C2    0.00  0.0  0
 13X  CONST_06  C5  C4  C3  C2    0.00  0.0  0
 13X  CONST_07  C6  C5  C4  O9  180.00  0.0  0
 13X  CONST_08  C2  C3  C4  O9  180.00  0.0  0
 13X  CONST_09  O7  C6  C5  C4  180.00  0.0  0
 13X  CONST_10  O8  C2  C3  C4  180.00  0.0  0
 13X  CONST_11  O7  C6  C1  C2  180.00  0.0  0
 13X  CONST_12  C6  C1  C2  O8  180.00  0.0  0
 13X  CONST_13  H6  C1  C2  C3  180.00  0.0  0
 13X  CONST_14  H4  C5  C4  C3  180.00  0.0  0
 13X  CONST_15  H2  C3  C4  C5  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
 13X  plan-1  O9  0.020
 13X  plan-1  C4  0.020
 13X  plan-1  C3  0.020
 13X  plan-1  C2  0.020
 13X  plan-1  O8  0.020
 13X  plan-1  C5  0.020
 13X  plan-1  C6  0.020
 13X  plan-1  O7  0.020
 13X  plan-1  C1  0.020
 13X  plan-1  H2  0.020
 13X  plan-1  H4  0.020
 13X  plan-1  H6  0.020

