# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:05:59 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: methylphosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[PH]([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
 VXA  VXA  'methylphosphinate        '  ligand  8  4  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VXA
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
 VXA  P1   P  P      0   0.954  2.3696   0.0112  -0.4175
 VXA  O1   O  O      0  -0.828  2.8743   1.2524   0.2880
 VXA  O2   O  OP    -1  -0.827  2.1430   0.0480  -1.9141
 VXA  C1   C  CH3    0  -0.940  0.8484  -0.5774   0.4077
 VXA  H11  H  HCH3   0   0.234  1.0073  -0.7194   1.4773
 VXA  H12  H  HCH3   0   0.242  0.0509   0.1572   0.2787
 VXA  H13  H  HCH3   0   0.234  0.5101  -1.5231  -0.0172
 VXA  HP1  H  H      0  -0.069  3.2583  -1.0747  -0.1169

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
 VXA  P1   O1   deloc   1.514  0.020  1.514
 VXA  P1   O2   deloc   1.514  0.020  1.514
 VXA  P1   C1   single  1.828  0.020  1.828
 VXA  C1   H11  single  0.939  0.020  1.096
 VXA  C1   H12  single  0.939  0.020  1.096
 VXA  C1   H13  single  0.939  0.020  1.096
 VXA  HP1  P1   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
 VXA  HP1  P1  C1   100.21  3.000
 VXA  HP1  P1  O2   108.55  3.000
 VXA  C1   P1  O2   109.24  3.000
 VXA  HP1  P1  O1   108.44  3.000
 VXA  C1   P1  O1   109.33  3.000
 VXA  O2   P1  O1   119.37  3.000
 VXA  H13  C1  H12  108.11  3.000
 VXA  H13  C1  H11  108.32  3.000
 VXA  H12  C1  H11  108.05  3.000
 VXA  H13  C1  P1   111.19  3.000
 VXA  H12  C1  P1   109.75  3.000
 VXA  H11  C1  P1   111.31  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
 VXA  Var_01  H11  C1  P1  O1  -53.82  30.0  3

