# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:29:18 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: boric acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)O
#
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
 BO3  BO3  'boric acid               '  ligand  7  4  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BO3
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
 BO3  B    B  B     0   0.525   0.0038   0.0122   0.0303
 BO3  O1   O  OH1   0  -0.653  -1.0389  -0.0119   0.9118
 BO3  O2   O  OH1   0  -0.648  -0.3554   0.0211  -1.2858
 BO3  O3   O  OH1   0  -0.658   1.3289   0.0273   0.3652
 BO3  HO1  H  HOH1  0   0.477  -0.7971  -0.0193   1.8410
 BO3  HO2  H  HOH1  0   0.479   0.3913   0.0399  -1.8903
 BO3  HO3  H  HOH1  0   0.479   1.5195   0.0201   1.3068

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
 BO3  B   O1   single  1.366  0.020  1.366
 BO3  B   O2   single  1.364  0.020  1.364
 BO3  B   O3   single  1.367  0.020  1.367
 BO3  O1  HO1  single  0.850  0.020  0.980
 BO3  O2  HO2  single  0.850  0.020  0.980
 BO3  O3  HO3  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
 BO3  O3   B   O2  119.44  3.000
 BO3  O3   B   O1  125.61  3.000
 BO3  O2   B   O1  114.95  3.000
 BO3  HO1  O1  B   115.63  3.000
 BO3  HO2  O2  B   113.73  3.000
 BO3  HO3  O3  B   115.62  3.000

