# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:45:13 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
 PPM  PPM  'methylphosphonic acid    '  ligand  8  5  .  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_PPM
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
 PPM  CM   C  CH3    0  -0.963   1.7362   0.0211  -0.1916
 PPM  P    P  P      0   1.146  -0.1122   0.0153   0.0294
 PPM  O1P  O  O      0  -0.920  -0.3324  -0.0192   1.5493
 PPM  O2P  O  OP    -1  -0.920  -0.5949   1.3146  -0.6324
 PPM  O3P  O  OP    -1  -0.920  -0.5925  -1.2548  -0.6890
 PPM  HM1  H  HCH3   0   0.193   2.2010   0.8932   0.2762
 PPM  HM2  H  HCH3   0   0.193   2.2020  -0.8644   0.2496
 PPM  HM3  H  HCH3   0   0.193   2.0184   0.0372  -1.2480

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
 PPM  CM  P    single  1.862  0.020  1.862
 PPM  CM  HM1  single  0.970  0.020  1.090
 PPM  CM  HM2  single  0.970  0.020  1.090
 PPM  CM  HM3  single  0.970  0.020  1.090
 PPM  P   O1P  deloc   1.536  0.020  1.536
 PPM  P   O2P  deloc   1.536  0.020  1.536
 PPM  P   O3P  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
 PPM  HM3  CM  HM2  106.96  3.000
 PPM  HM3  CM  HM1  106.96  3.000
 PPM  HM2  CM  HM1  106.99  3.000
 PPM  HM3  CM  P    111.78  3.000
 PPM  HM2  CM  P    111.88  3.000
 PPM  HM1  CM  P    111.95  3.000
 PPM  O3P  P   O2P  113.55  3.000
 PPM  O3P  P   O1P  113.53  3.000
 PPM  O2P  P   O1P  113.59  3.000
 PPM  O3P  P   CM   104.92  3.000
 PPM  O2P  P   CM   104.97  3.000
 PPM  O1P  P   CM   105.06  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
 PPM  Var_01  HM1  CM  P  O1P  -60.46  30.0  3

