# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:55:40 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: (R)-methylphosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[P@@H](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
 MPS  MPS  '(R)-methylphosphinic acid'  ligand  8  4  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MPS
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
 MPS  CM   C  CH3    0  -0.940  -0.0679  -1.0619   0.2322
 MPS  P    P  P      0   0.954  -0.4364  -1.4768   1.9737
 MPS  O1   O  O      0  -0.828   0.8045  -1.2524   2.8117
 MPS  O2   O  OP    -1  -0.828  -1.1400  -2.8165   2.0303
 MPS  HM1  H  HCH3   0   0.234  -0.9600  -1.1314  -0.3911
 MPS  HM2  H  HCH3   0   0.235   0.3343  -0.0520   0.1425
 MPS  HM3  H  HCH3   0   0.242   0.6755  -1.7573  -0.1634
 MPS  H    H  H      0  -0.069  -1.3886  -0.4493   2.2860

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
 MPS  CM  P    single  1.828  0.020  1.828
 MPS  CM  HM1  single  0.939  0.020  1.096
 MPS  CM  HM2  single  0.939  0.020  1.096
 MPS  CM  HM3  single  0.939  0.020  1.096
 MPS  P   O1   deloc   1.514  0.020  1.514
 MPS  P   O2   deloc   1.514  0.020  1.514
 MPS  P   H    single  1.209  0.020  1.412

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
 MPS  HM3  CM  HM2  107.98  3.000
 MPS  HM3  CM  HM1  108.02  3.000
 MPS  HM2  CM  HM1  108.28  3.000
 MPS  HM3  CM  P    109.74  3.000
 MPS  HM2  CM  P    111.28  3.000
 MPS  HM1  CM  P    111.42  3.000
 MPS  H    P   O2   108.48  3.000
 MPS  H    P   O1   108.49  3.000
 MPS  O2   P   O1   119.42  3.000
 MPS  H    P   CM   100.29  3.000
 MPS  O2   P   CM   109.28  3.000
 MPS  O1   P   CM   109.18  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
 MPS  Var_01  HM1  CM  P  O1  -175.29  30.0  3

