# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 00:19:04 2020
#   Inital geometry file: a 19 line input string
#   Ligand name: chlorate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][Cl](=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
 LCO  LCO  'chlorate                 '  ligand  4  4  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LCO
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
 LCO  CL  CL  CL   0   1.313   0.0245   0.0247  -0.3980
 LCO  O1  O   O    0  -0.771  -1.1923  -0.5447   0.2748
 LCO  O2  O   O    0  -0.771   0.0648   1.4955  -0.0949
 LCO  O3  O   O   -1  -0.771   1.2280  -0.6034   0.2457

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
 LCO  CL  O1  double  1.502  0.020  1.502
 LCO  CL  O2  double  1.502  0.020  1.502
 LCO  CL  O3  single  1.502  0.020  1.502

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
 LCO  O3  CL  O2  107.54  3.000
 LCO  O3  CL  O1  107.36  3.000
 LCO  O2  CL  O1  107.60  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
 LCO  plan-1  CL  0.020
 LCO  plan-1  O1  0.020
 LCO  plan-1  O2  0.020
 LCO  plan-1  O3  0.020

