# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:28:28 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  7  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 OK
;

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   1.313  11.3069  39.3470  13.1316
 2HP  O1   O  O      0  -0.814  10.2424  39.9447  13.9946
 2HP  O2   O  OP    -1  -0.820  11.1131  38.0594  12.3878
 2HP  O3   O  OH1    0  -0.799  11.7321  40.5260  12.0685
 2HP  O4   O  OH1    0  -0.799  12.6359  39.2288  14.0911
 2HP  HO3  H  HOH1   0   0.459  12.2268  40.1823  11.3170
 2HP  HO4  H  HOH1   0   0.459  13.3227  38.6750  13.7049

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   double  1.495  0.020  1.495
 2HP  P   O2   single  1.500  0.020  1.500
 2HP  P   O3   single  1.643  0.020  1.643
 2HP  P   O4   single  1.643  0.020  1.643
 2HP  O3  HO3  single  0.850  0.020  0.980
 2HP  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
 2HP  O4   P   O3  102.71  3.000
 2HP  O4   P   O2  109.41  3.000
 2HP  O3   P   O2  109.18  3.000
 2HP  O4   P   O1  105.51  3.000
 2HP  O3   P   O1  105.71  3.000
 2HP  O2   P   O1  122.52  3.000
 2HP  HO3  O3  P   112.43  3.000
 2HP  HO4  O4  P   112.57  3.000

