# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:41:51 2022
#   Inital geometry file: a 18 line input string
#   Ligand name: carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-]C([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
 CO3  CO3  'carbonate                '  ligand  4  4  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CO3
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
 CO3  C   C  C    0   0.349  68.0145  55.9805  15.7652
 CO3  O1  O  O    0  -0.783  69.1253  56.1557  15.1438
 CO3  O2  O  OC  -1  -0.782  66.9624  55.6319  15.1159
 CO3  O3  O  OC  -1  -0.784  67.9574  56.1575  17.0375

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
 CO3  C  O1  double  1.285  0.020  1.285
 CO3  C  O2  single  1.285  0.020  1.285
 CO3  C  O3  single  1.286  0.020  1.286

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
 CO3  O3  C  O2  120.08  3.000
 CO3  O3  C  O1  119.88  3.000
 CO3  O2  C  O1  120.04  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
 CO3  plan-1  C   0.020
 CO3  plan-1  O1  0.020
 CO3  plan-1  O2  0.020
 CO3  plan-1  O3  0.020

