# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:40:53 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: methylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 GB  GB  'methylphosphonic acid    '  ligand  8  5  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GB
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
 GB  P1  P  P      0   1.145   1.1013  -0.5080  2.1760
 GB  O1  O  OP    -1  -0.920   0.9527  -1.7437  3.0759
 GB  O2  O  O      0  -0.920   0.5716   0.7837  2.8165
 GB  C1  C  CH3    0  -0.962  -0.0251  -0.8295  0.7296
 GB  H1  H  HCH3   0   0.193  -1.0664  -0.9438  1.0427
 GB  H2  H  HCH3   0   0.193   0.0024  -0.0136  0.0026
 GB  H3  H  HCH3   0   0.193   0.2491  -1.7432  0.1953
 GB  O3  O  OP    -1  -0.920   2.5020  -0.3600  1.5638

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
 GB  P1  O1  deloc   1.536  0.020  1.536
 GB  P1  O2  deloc   1.536  0.020  1.536
 GB  P1  C1  single  1.861  0.020  1.861
 GB  C1  H1  single  0.970  0.020  1.090
 GB  C1  H2  single  0.970  0.020  1.090
 GB  C1  H3  single  0.970  0.020  1.090
 GB  O3  P1  deloc   1.536  0.020  1.536

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
 GB  O3  P1  C1  105.00  3.000
 GB  O3  P1  O2  113.56  3.000
 GB  C1  P1  O2  105.11  3.000
 GB  O3  P1  O1  113.53  3.000
 GB  C1  P1  O1  104.94  3.000
 GB  O2  P1  O1  113.51  3.000
 GB  H3  C1  H2  107.00  3.000
 GB  H3  C1  H1  106.95  3.000
 GB  H2  C1  H1  107.00  3.000
 GB  H3  C1  P1  111.86  3.000
 GB  H2  C1  P1  111.88  3.000
 GB  H1  C1  P1  111.83  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
 GB  Var_01  H1  C1  P1  O1  60.63  30.0  3

