# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:20:28 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: dihydroxyphosphanecarboxylic acid oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 PPF  PPF  'dihydroxyphosphanecarboxylic acid oxide'  ligand  7  7  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PPF
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
 PPF  C1  C  C    0   0.085  -0.1454   0.0162   1.2022
 PPF  O1  O  OP  -1  -0.927  -1.4191   0.0886  -1.2471
 PPF  O2  O  OP  -1  -0.934   0.9219   1.1167  -1.0590
 PPF  O3  O  O    0  -0.938   0.6247  -1.4330  -0.9572
 PPF  O4  O  OC  -1  -0.668   0.9328   0.0304   1.8491
 PPF  O5  O  O    0  -0.656  -1.2813   0.0263   1.7365
 PPF  P1  P  P    0   1.038  -0.0002  -0.0538  -0.6724

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
 PPF  C1  O4  deloc   1.257  0.020  1.257
 PPF  C1  O5  deloc   1.255  0.020  1.255
 PPF  C1  P1  single  1.882  0.020  1.882
 PPF  O1  P1  deloc   1.537  0.020  1.537
 PPF  O2  P1  deloc   1.539  0.020  1.539
 PPF  O3  P1  deloc   1.541  0.020  1.541

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
 PPF  P1  C1  O5  119.61  3.000
 PPF  P1  C1  O4  116.54  3.000
 PPF  O5  C1  O4  123.84  3.000
 PPF  O3  P1  O2  113.03  3.000
 PPF  O3  P1  O1  112.84  3.000
 PPF  O2  P1  O1  112.86  3.000
 PPF  O3  P1  C1  104.40  3.000
 PPF  O2  P1  C1  105.56  3.000
 PPF  O1  P1  C1  107.33  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PPF  Var_01  O4  C1  P1  O1  -174.10  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PPF  plan-1  C1  0.020
 PPF  plan-1  O4  0.020
 PPF  plan-1  O5  0.020
 PPF  plan-1  P1  0.020

