# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:58:18 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(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
 RCO  RCO  'benzene-1,3-diol         '  ligand  14  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RCO
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
 RCO  C1  C  CR6   0   0.342  -0.3573   0.0860   1.1942
 RCO  C2  C  CR16  0  -0.428  -1.0718  -0.0231   0.0092
 RCO  C3  C  CR6   0   0.343  -0.3941  -0.1144  -1.2060
 RCO  C4  C  CR16  0  -0.382   0.9966  -0.0866  -1.2290
 RCO  C5  C  CR16  0  -0.219   1.6944   0.0111  -0.0328
 RCO  C6  C  CR16  0  -0.342   1.0354   0.0799   1.1845
 RCO  O1  O  OH1   0  -0.689  -1.0618   0.1356   2.3590
 RCO  O3  O  OH1   0  -0.592  -1.1390  -0.2239  -2.3242
 RCO  H2  H  HCR6  0   0.261  -2.1551  -0.0367   0.0338
 RCO  H4  H  HCR6  0   0.223   1.5352  -0.1335  -2.1681
 RCO  H5  H  HCR6  0   0.263   2.7766   0.0097  -0.0574
 RCO  H6  H  HCR6  0   0.260   1.5947   0.1921   2.1056
 RCO  H1  H  HOH1  0   0.469  -0.6920   0.8098   2.9397
 RCO  H3  H  HOH1  0   0.490  -0.5776  -0.3984  -3.0871

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
 RCO  C1  C2  aromatic  1.388  0.020  1.388
 RCO  C1  C6  aromatic  1.393  0.020  1.393
 RCO  C1  O1  single    1.362  0.020  1.362
 RCO  C2  C3  aromatic  1.394  0.020  1.394
 RCO  C2  H2  single    0.930  0.020  1.080
 RCO  C3  C4  aromatic  1.391  0.020  1.391
 RCO  C3  O3  single    1.348  0.020  1.348
 RCO  C4  C5  aromatic  1.388  0.020  1.388
 RCO  C4  H4  single    0.930  0.020  1.080
 RCO  C5  C6  aromatic  1.386  0.020  1.386
 RCO  C5  H5  single    0.930  0.020  1.080
 RCO  C6  H6  single    0.930  0.020  1.080
 RCO  O1  H1  single    0.850  0.020  0.980
 RCO  O3  H3  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
 RCO  O1  C1  C6  121.56  3.000
 RCO  O1  C1  C2  117.82  3.000
 RCO  C6  C1  C2  120.56  3.000
 RCO  H2  C2  C3  120.32  3.000
 RCO  H2  C2  C1  119.75  3.000
 RCO  C3  C2  C1  119.94  3.000
 RCO  O3  C3  C4  122.71  3.000
 RCO  O3  C3  C2  117.37  3.000
 RCO  C4  C3  C2  119.92  3.000
 RCO  H4  C4  C5  120.00  3.000
 RCO  H4  C4  C3  120.68  3.000
 RCO  C5  C4  C3  119.32  3.000
 RCO  H5  C5  C6  119.70  3.000
 RCO  H5  C5  C4  118.87  3.000
 RCO  C6  C5  C4  121.42  3.000
 RCO  H6  C6  C5  120.42  3.000
 RCO  H6  C6  C1  120.65  3.000
 RCO  C5  C6  C1  118.81  3.000
 RCO  H1  O1  C1  110.02  3.000
 RCO  H3  O3  C3  110.46  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
 RCO  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 RCO  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 RCO  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 RCO  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 RCO  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 RCO  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 RCO  CONST_07  O3  C3  C2  C1  180.00  0.0  0
 RCO  CONST_08  O1  C1  C2  C3  180.00  0.0  0
 RCO  CONST_09  O3  C3  C4  C5  180.00  0.0  0
 RCO  CONST_10  O1  C1  C6  C5  180.00  0.0  0
 RCO  CONST_11  H5  C5  C6  C1  180.00  0.0  0
 RCO  CONST_12  H6  C6  C1  C2  180.00  0.0  0
 RCO  CONST_13  H4  C4  C3  C2  180.00  0.0  0
 RCO  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
 RCO  plan-1  C1  0.020
 RCO  plan-1  C2  0.020
 RCO  plan-1  C3  0.020
 RCO  plan-1  C4  0.020
 RCO  plan-1  C5  0.020
 RCO  plan-1  C6  0.020
 RCO  plan-1  O1  0.020
 RCO  plan-1  O3  0.020
 RCO  plan-1  H2  0.020
 RCO  plan-1  H4  0.020
 RCO  plan-1  H5  0.020
 RCO  plan-1  H6  0.020

