# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:32:00 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: tetrahydroxyborate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(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
 BO4  BO4  'tetrahydroxyborate(1-)   '  ligand  9  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BO4
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
 BO4  B    B  B   -1   0.388  -0.0352   0.0042   0.0202
 BO4  O1   O  OB   0  -0.763   0.3133   1.2379   0.7437
 BO4  O2   O  OB   0  -0.758  -1.4935  -0.1233  -0.0270
 BO4  O3   O  OB   0  -0.767   0.5102  -1.1353   0.7803
 BO4  O4   O  OB   0  -0.780   0.4537   0.0320  -1.3779
 BO4  HO1  H  H    0   0.421   0.1460   1.9952   0.1782
 BO4  HO2  H  H    0   0.422  -1.7374  -0.8735  -0.5734
 BO4  HO3  H  H    0   0.418   1.4695  -1.1038   0.7956
 BO4  HO4  H  H    0   0.418   1.4134   0.0497  -1.4024

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
 BO4  B   O1   single  1.472  0.020  1.472
 BO4  B   O2   single  1.465  0.020  1.465
 BO4  B   O3   single  1.474  0.020  1.474
 BO4  B   O4   single  1.481  0.020  1.481
 BO4  O1  HO1  single  0.850  0.020  0.980
 BO4  O2  HO2  single  0.850  0.020  0.980
 BO4  O3  HO3  single  0.850  0.020  0.980
 BO4  O4  HO4  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
 BO4  O4   B   O3  112.27  3.000
 BO4  O4   B   O2  107.44  3.000
 BO4  O3   B   O2  108.52  3.000
 BO4  O4   B   O1  111.72  3.000
 BO4  O3   B   O1  107.87  3.000
 BO4  O2   B   O1  108.94  3.000
 BO4  HO1  O1  B   109.29  3.000
 BO4  HO2  O2  B   109.85  3.000
 BO4  HO3  O3  B   110.64  3.000
 BO4  HO4  O4  B   110.75  3.000

