# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:29:48 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-oxo-3-phosphonopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)C[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
 PPR  PPR  '2-oxo-3-phosphonopropanoic acid'  ligand  12  10  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PPR
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
 PPR  C1   C  C      0   0.324   0.3445   0.0019   2.5857
 PPR  O1   O  O      0  -0.587   1.5840   0.0195   2.6894
 PPR  O2'  O  OC    -1  -0.596  -0.4966  -0.0104   3.4986
 PPR  C2   C  C      0   0.246  -0.2303  -0.0059   1.1303
 PPR  C3   C  CH2    0  -0.841   0.7428  -0.0423  -0.0050
 PPR  O2   O  O      0  -0.403  -1.4309   0.0140   0.9808
 PPR  P    P  P      0   1.168   0.0639   0.0039  -1.7398
 PPR  O1P  O  O      0  -0.912  -0.7079   1.3220  -1.8607
 PPR  O2P  O  OP    -1  -0.918   1.3380  -0.0338  -2.6026
 PPR  O3P  O  OP    -1  -0.913  -0.8020  -1.2512  -1.8920
 PPR  H31  H  HCH2   0   0.207   1.4536   0.7777   0.1484
 PPR  H32  H  HCH2   0   0.226   1.3622  -0.9378   0.1325

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
 PPR  C1  O1   deloc   1.244  0.020  1.244
 PPR  C1  O2'  deloc   1.241  0.020  1.241
 PPR  C1  C2   single  1.565  0.020  1.565
 PPR  C2  C3   single  1.496  0.020  1.496
 PPR  C2  O2   double  1.210  0.020  1.210
 PPR  C3  P    single  1.863  0.020  1.863
 PPR  C3  H31  single  0.970  0.020  1.090
 PPR  C3  H32  single  0.970  0.020  1.090
 PPR  P   O1P  deloc   1.532  0.020  1.532
 PPR  P   O2P  deloc   1.539  0.020  1.539
 PPR  P   O3P  deloc   1.532  0.020  1.532

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
 PPR  C2   C1  O2'  115.79  3.000
 PPR  C2   C1  O1   116.33  3.000
 PPR  O2'  C1  O1   127.88  3.000
 PPR  O2   C2  C3   123.52  3.000
 PPR  O2   C2  C1   118.63  3.000
 PPR  C3   C2  C1   117.85  3.000
 PPR  H32  C3  H31  103.12  3.000
 PPR  H32  C3  P    110.03  3.000
 PPR  H31  C3  P    110.37  3.000
 PPR  H32  C3  C2   106.97  3.000
 PPR  H31  C3  C2   107.31  3.000
 PPR  P    C3  C2   117.97  3.000
 PPR  O3P  P   O2P  113.08  3.000
 PPR  O3P  P   O1P  114.34  3.000
 PPR  O2P  P   O1P  113.19  3.000
 PPR  O3P  P   C3   106.14  3.000
 PPR  O2P  P   C3   102.69  3.000
 PPR  O1P  P   C3   106.16  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
 PPR  Var_01  P    C3  C2  C1  -178.07  30.0  3
 PPR  Var_02  C3   C2  C1  O1     2.19  30.0  2
 PPR  Var_03  O1P  P   C3  C2    60.38  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
 PPR  plan-1  C1   0.020
 PPR  plan-1  C2   0.020
 PPR  plan-1  C3   0.020
 PPR  plan-1  O2   0.020
 PPR  plan-2  C1   0.020
 PPR  plan-2  O1   0.020
 PPR  plan-2  O2'  0.020
 PPR  plan-2  C2   0.020

