# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:00:57 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-oxo-3-(phosphonooxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CO[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
 HPV  HPV  '2-oxo-3-(phosphonooxy)propanoic acid'  ligand  16  11  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HPV
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
 HPV  C2    C  C     0   0.250   1.6507   0.4600  -0.0238
 HPV  O4P   O  OH1   0  -0.737  -2.3420  -0.7380  -1.4347
 HPV  P     P  P     0   1.461  -2.1628  -0.1904   0.0532
 HPV  O2P   O  OH1   0  -0.727  -2.9668   1.1756   0.1825
 HPV  O3P   O  O     0  -0.703  -2.4455  -1.2671   1.0185
 HPV  O1P   O  O2    0  -0.579  -0.6992   0.4597   0.1288
 HPV  C3    C  CH2   0  -0.250   0.4263  -0.3894   0.1756
 HPV  O3    O  O     0  -0.318   1.6300   1.6408  -0.2165
 HPV  C1    C  C     0   0.484   2.9688  -0.3176   0.0362
 HPV  O1    O  O     0  -0.399   2.9941  -1.5011   0.2436
 HPV  O2    O  OH1   0  -0.565   4.0029   0.4620  -0.1636
 HPV  HO4P  H  HOH1  0   0.499  -2.2306  -0.0877  -2.1416
 HPV  HO2P  H  HOH1  0   0.507  -3.9272   1.0695   0.2150
 HPV  H3    H  HCH2  0   0.286   0.4044  -1.1562  -0.6077
 HPV  H3A   H  HCH2  0   0.293   0.4960  -0.9117   1.1351
 HPV  HO2   H  HOH1  0   0.498   4.8280  -0.0474  -0.1257

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
 HPV  C2   C3    single  1.503  0.020  1.503
 HPV  C2   O3    double  1.197  0.020  1.197
 HPV  C2   C1    single  1.532  0.020  1.532
 HPV  O4P  P     single  1.596  0.020  1.596
 HPV  P    O2P   single  1.590  0.020  1.590
 HPV  P    O3P   double  1.473  0.020  1.473
 HPV  P    O1P   single  1.603  0.020  1.603
 HPV  O1P  C3    single  1.411  0.020  1.411
 HPV  C1   O1    double  1.202  0.020  1.202
 HPV  C1   O2    single  1.310  0.020  1.310
 HPV  O4P  HO4P  single  0.850  0.020  0.980
 HPV  O2P  HO2P  single  0.850  0.020  0.980
 HPV  C3   H3    single  0.970  0.020  1.090
 HPV  C3   H3A   single  0.970  0.020  1.090
 HPV  O2   HO2   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
 HPV  C1    C2   O3   121.48  3.000
 HPV  C1    C2   C3   114.13  3.000
 HPV  O3    C2   C3   124.39  3.000
 HPV  HO4P  O4P  P    115.98  3.000
 HPV  O1P   P    O3P  116.14  3.000
 HPV  O1P   P    O2P   96.28  3.000
 HPV  O3P   P    O2P  118.52  3.000
 HPV  O1P   P    O4P  106.60  3.000
 HPV  O3P   P    O4P  109.79  3.000
 HPV  O2P   P    O4P  108.29  3.000
 HPV  HO2P  O2P  P    114.25  3.000
 HPV  C3    O1P  P    119.07  3.000
 HPV  H3A   C3   H3   107.09  3.000
 HPV  H3A   C3   O1P  111.53  3.000
 HPV  H3    C3   O1P  112.42  3.000
 HPV  H3A   C3   C2   109.51  3.000
 HPV  H3    C3   C2   108.46  3.000
 HPV  O1P   C3   C2   107.78  3.000
 HPV  O2    C1   O1   126.56  3.000
 HPV  O2    C1   C2   111.79  3.000
 HPV  O1    C1   C2   121.66  3.000
 HPV  HO2   O2   C1   110.66  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
 HPV  CONST_01  HO2  O2  C1   C2   180.00   0.0  0
 HPV  Var_01    O3   C2  C3   O1P   -1.57  30.0  1
 HPV  Var_02    O1   C1  C2   C3    -0.92  30.0  2
 HPV  Var_03    H3   C3  O1P  P     49.87  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
 HPV  plan-1  C2   0.020
 HPV  plan-1  C3   0.020
 HPV  plan-1  O3   0.020
 HPV  plan-1  C1   0.020
 HPV  plan-2  C2   0.020
 HPV  plan-2  C1   0.020
 HPV  plan-2  O1   0.020
 HPV  plan-2  O2   0.020
 HPV  plan-2  HO2  0.020

