# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:49:37 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  5  5  .  2021-08-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   1.082  13.6767  -11.0706  13.2622
 PI  O1  O  O    0  -1.020  14.7374  -11.7182  14.2087
 PI  O2  O  OP  -1  -1.021  14.2344   -9.7241  12.7003
 PI  O3  O  OP  -1  -1.020  12.3630  -10.7966  14.0608
 PI  O4  O  OP  -1  -1.021  13.3735  -12.0415  12.0763

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  deloc  1.562  0.020  1.562
 PI  P  O2  deloc  1.562  0.020  1.562
 PI  P  O3  deloc  1.562  0.020  1.562
 PI  P  O4  deloc  1.562  0.020  1.562

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  109.51  3.000
 PI  O4  P  O2  109.39  3.000
 PI  O3  P  O2  109.46  3.000
 PI  O4  P  O1  109.51  3.000
 PI  O3  P  O1  109.52  3.000
 PI  O2  P  O1  109.45  3.000

