# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:33:31 2022
#   Inital geometry file: a 20 line input string
#   Ligand name: hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC([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
 BCT  BCT  'hydrogen carbonate       '  ligand  5  4  .  2013-08-21  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BCT
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
 BCT  C    C  C      0   0.522  35.2124  17.4777  -15.9103
 BCT  O1   O  O      0  -0.631  36.4002  17.7826  -15.7537
 BCT  O2   O  OC    -1  -0.643  34.1868  18.1567  -15.7422
 BCT  O3   O  OH1    0  -0.679  35.0201  16.1705  -16.3373
 BCT  HO3  H  HOH1   0   0.432  34.0713  16.0327  -16.4284

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
 BCT  C   O1   double  1.236  0.020  1.236
 BCT  C   O2   single  1.241  0.020  1.241
 BCT  C   O3   single  1.389  0.020  1.389
 BCT  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
 BCT  O3   C   O2  116.24  3.000
 BCT  O3   C   O1  113.84  3.000
 BCT  O2   C   O1  129.92  3.000
 BCT  HO3  O3  C   107.47  3.000

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
 BCT  plan-1  C   0.020
 BCT  plan-1  O1  0.020
 BCT  plan-1  O2  0.020
 BCT  plan-1  O3  0.020

