# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:43:45 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: phosphonoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 PAE  PAE  'phosphonoacetic acid     '  ligand  10  8  .  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_PAE
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
 PAE  P    P  P      0   1.153   0.0703   0.0830  -1.0123
 PAE  O1P  O  OP    -1  -0.924   0.0019  -0.8870  -2.2036
 PAE  O2P  O  OP    -1  -0.916  -1.1774   0.9654  -0.8726
 PAE  O3P  O  O      0  -0.917   1.3882   0.8657  -0.9490
 PAE  C1P  C  CH2    0  -0.825   0.0530  -1.0347   0.4925
 PAE  C1   C  C      0   0.384  -0.1441  -0.2790   1.7960
 PAE  O1   O  OC    -1  -0.649   0.8496   0.3115   2.2800
 PAE  O2   O  O      0  -0.651  -1.2907  -0.2778   2.3020
 PAE  H11  H  HCH2   0   0.175   0.9996  -1.5869   0.5119
 PAE  H12  H  HCH2   0   0.168  -0.7452  -1.7719   0.3596

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
 PAE  P    O1P  deloc   1.538  0.020  1.538
 PAE  P    O2P  deloc   1.535  0.020  1.535
 PAE  P    O3P  deloc   1.534  0.020  1.534
 PAE  P    C1P  single  1.875  0.020  1.875
 PAE  C1P  C1   single  1.520  0.020  1.520
 PAE  C1P  H11  single  0.970  0.020  1.090
 PAE  C1P  H12  single  0.970  0.020  1.090
 PAE  C1   O1   deloc   1.253  0.020  1.253
 PAE  C1   O2   deloc   1.253  0.020  1.253

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
 PAE  C1P  P    O3P  106.20  3.000
 PAE  C1P  P    O2P  105.20  3.000
 PAE  O3P  P    O2P  113.66  3.000
 PAE  C1P  P    O1P  104.20  3.000
 PAE  O3P  P    O1P  113.08  3.000
 PAE  O2P  P    O1P  113.40  3.000
 PAE  H12  C1P  H11  107.02  3.000
 PAE  H12  C1P  C1   110.15  3.000
 PAE  H11  C1P  C1   110.33  3.000
 PAE  H12  C1P  P    108.11  3.000
 PAE  H11  C1P  P    107.86  3.000
 PAE  C1   C1P  P    113.16  3.000
 PAE  O2   C1   O1   124.69  3.000
 PAE  O2   C1   C1P  117.74  3.000
 PAE  O1   C1   C1P  117.56  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
 PAE  Var_01  O1  C1   C1P  P     -78.66  30.0  3
 PAE  Var_02  C1  C1P  P    O1P  -169.35  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
 PAE  plan-1  C1P  0.020
 PAE  plan-1  C1   0.020
 PAE  plan-1  O1   0.020
 PAE  plan-1  O2   0.020

