# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:53:18 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: dihydrogen 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
 2HP  2HP  'dihydrogen phosphate     '  ligand  5  5  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2HP
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
 2HP  P   P  P    0   1.083  11.4448  39.4720  13.1703
 2HP  O1  O  O    0  -1.021  10.2899  40.0208  14.0677
 2HP  O2  O  OP  -1  -1.021  11.0313  38.0867  12.5778
 2HP  O3  O  OP  -1  -1.020  11.7199  40.4776  12.0089
 2HP  O4  O  OP  -1  -1.021  12.7380  39.3036  14.0308

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
 2HP  P  O1  deloc  1.562  0.020  1.562
 2HP  P  O2  deloc  1.562  0.020  1.562
 2HP  P  O3  deloc  1.561  0.020  1.561
 2HP  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
 2HP  O4  P  O3  109.48  3.000
 2HP  O4  P  O2  109.41  3.000
 2HP  O3  P  O2  109.62  3.000
 2HP  O4  P  O1  109.48  3.000
 2HP  O3  P  O1  109.36  3.000
 2HP  O2  P  O1  109.49  3.000

