# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 10:30:30 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  10  7  .  2021-08-20  2021-08-20  
;
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   0.271  -0.1710   0.0739   1.1734
 PPF  O1   O  OH1   0  -0.729  -1.3378   0.1548  -1.1749
 PPF  O2   O  OH1   0  -0.731   1.0052   1.2257  -1.0159
 PPF  O3   O  O     0  -0.681   0.8579  -1.3040  -1.0312
 PPF  O4   O  OH1   0  -0.575   0.9409  -0.1812   1.8335
 PPF  O5   O  O     0  -0.397  -1.2297   0.3585   1.6562
 PPF  P1   P  P     0   1.343   0.1462  -0.0696  -0.6479
 PPF  HO1  H  HOH1  0   0.508  -1.4586   0.0127  -2.1252
 PPF  HO2  H  HOH1  0   0.501   0.5406   2.0736  -1.0015
 PPF  HO4  H  HOH1  0   0.492   0.8027  -0.1022   2.7924

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   single  1.318  0.020  1.318
 PPF  C1  O5   double  1.198  0.020  1.198
 PPF  C1  P1   single  1.854  0.020  1.854
 PPF  O1  P1   single  1.591  0.020  1.591
 PPF  O1  HO1  single  0.850  0.020  0.980
 PPF  O2  P1   single  1.597  0.020  1.597
 PPF  O2  HO2  single  0.850  0.020  0.980
 PPF  O3  P1   double  1.476  0.020  1.476
 PPF  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
 PPF  P1   C1  O5  124.43  3.000
 PPF  P1   C1  O4  109.43  3.000
 PPF  O5   C1  O4  126.14  3.000
 PPF  HO1  O1  P1  114.88  3.000
 PPF  HO2  O2  P1  116.69  3.000
 PPF  HO4  O4  C1  111.01  3.000
 PPF  O3   P1  O2  111.05  3.000
 PPF  O3   P1  O1  118.81  3.000
 PPF  O2   P1  O1  108.12  3.000
 PPF  O3   P1  C1  113.73  3.000
 PPF  O2   P1  C1  104.81  3.000
 PPF  O1   P1  C1   98.91  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  CONST_01  HO4  O4  C1  O5    0.00   0.0  0
 PPF  Var_01    O4   C1  P1  O1  175.45  30.0  2

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
 PPF  plan-1  HO4  0.020

