# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 05:23:58 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P]([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
 PI  PI  'hydrogen phosphate       '  ligand  6  5  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PI
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
 PI  P    P  P      0   1.189  13.6651  -10.9138  13.3422
 PI  O1   O  O      0  -0.917  14.7283  -11.7600  14.0345
 PI  O2   O  OP    -1  -0.919  14.1611   -9.5715  12.8072
 PI  O3   O  OP    -1  -0.918  12.3373  -10.8217  14.0926
 PI  O4   O  OH1    0  -0.857  13.3409  -11.8519  11.9613
 PI  HO4  H  HOH1   0   0.421  12.7553  -11.3750  11.3660

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
 PI  P   O1   double  1.525  0.020  1.525
 PI  P   O2   single  1.528  0.020  1.528
 PI  P   O3   single  1.528  0.020  1.528
 PI  P   O4   single  1.701  0.020  1.701
 PI  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
 PI  O4   P   O3  105.45  3.000
 PI  O4   P   O2  105.20  3.000
 PI  O3   P   O2  113.65  3.000
 PI  O4   P   O1  101.27  3.000
 PI  O3   P   O1  114.60  3.000
 PI  O2   P   O1  114.84  3.000
 PI  HO4  O4  P   110.19  3.000

