# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 23:57:52 2022
#   Inital geometry file: a 24 line input string
#   Ligand name: phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[PH](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
 PHS  PHS  'phosphonic acid          '  ligand  5  4  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PHS
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
 PHS  P    P  P    0   0.967  35.0871  -1.4044  -1.5258
 PHS  O1P  O  O    0  -0.913  35.5304  -1.8207  -2.9312
 PHS  O2P  O  OP  -1  -0.913  34.4076  -2.5219  -0.7291
 PHS  O3P  O  OP  -1  -0.912  36.1377  -0.6136  -0.7415
 PHS  HP1  H  H    0  -0.229  34.0085  -0.4237  -1.7615

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
 PHS  P    O1P  deloc   1.531  0.020  1.531
 PHS  P    O2P  deloc   1.531  0.020  1.531
 PHS  P    O3P  deloc   1.531  0.020  1.531
 PHS  HP1  P    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
 PHS  HP1  P  O3P  103.88  3.000
 PHS  HP1  P  O2P  104.10  3.000
 PHS  O3P  P  O2P  114.51  3.000
 PHS  HP1  P  O1P  104.21  3.000
 PHS  O3P  P  O1P  114.32  3.000
 PHS  O2P  P  O1P  114.05  3.000

