# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:48:29 2020
#   Inital geometry file: a 20 line input string
#   Ligand name: phosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][PH2]=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
 HP4  HP4  'phosphinate              '  ligand  5  3  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HP4
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
 HP4  P1  P  P    0   0.776  -0.0118  -0.3169   0.0224
 HP4  O1  O  OP  -1  -0.829  -1.3359   0.4068   0.1050
 HP4  O2  O  O    0  -0.829   1.2854   0.4574  -0.0189
 HP4  H4  H  H    0  -0.059   0.0562  -1.2782   1.0825
 HP4  H3  H  H    0  -0.059  -0.0460  -1.2202  -1.0894

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
 HP4  O2  P1  double  1.511  0.020  1.511
 HP4  P1  O1  single  1.511  0.020  1.511
 HP4  P1  H4  single  1.209  0.020  1.412
 HP4  P1  H3  single  1.209  0.020  1.412

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
 HP4  H3  P1  H4   98.76  3.000
 HP4  H3  P1  O2  108.80  3.000
 HP4  H4  P1  O2  108.86  3.000
 HP4  H3  P1  O1  108.87  3.000
 HP4  H4  P1  O1  108.82  3.000
 HP4  O2  P1  O1  120.55  3.000

