# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 00:22:33 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: perchlorate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][Cl](=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
 LCP  LCP  'perchlorate              '  ligand  5  5  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LCP
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
 LCP  CL  CL  CL   0   1.705  -0.0018  -0.0276  -0.0220
 LCP  O1  O   O    0  -0.676   0.0566  -1.2538  -0.8235
 LCP  O2  O   O    0  -0.676  -0.0270   1.1369  -0.9125
 LCP  O3  O   O    0  -0.676  -1.2142  -0.0388   0.8026
 LCP  O4  O   O   -1  -0.676   1.1781   0.0454   0.8456

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
 LCP  CL  O1  double  1.466  0.020  1.466
 LCP  CL  O2  double  1.466  0.020  1.466
 LCP  CL  O3  double  1.466  0.020  1.466
 LCP  CL  O4  single  1.466  0.020  1.466

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
 LCP  O4  CL  O3  109.45  3.000
 LCP  O4  CL  O2  109.49  3.000
 LCP  O3  CL  O2  109.48  3.000
 LCP  O4  CL  O1  109.45  3.000
 LCP  O3  CL  O1  109.51  3.000
 LCP  O2  CL  O1  109.44  3.000

