# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:27:40 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: oxidanylphosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[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
 78T  78T  'oxidanylphosphinate      '  ligand  5  4  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_78T
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
 78T  P1  P  P    0   0.964   0.0190  -0.0110  -0.1790
 78T  O1  O  OP  -1  -0.920   0.4199   1.3961   0.2723
 78T  O2  O  O    0  -0.920   1.0537  -1.0906   0.1501
 78T  O3  O  OP  -1  -0.920  -1.4196  -0.3953   0.1770
 78T  H4  H  H    0  -0.203   0.0240   0.0628  -1.6446

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
 78T  O3  P1  deloc   1.531  0.020  1.531
 78T  P1  O2  deloc   1.531  0.020  1.531
 78T  P1  O1  deloc   1.531  0.020  1.531
 78T  P1  H4  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
 78T  H4  P1  O3  104.36  3.000
 78T  H4  P1  O2  104.35  3.000
 78T  O3  P1  O2  114.08  3.000
 78T  H4  P1  O1  104.31  3.000
 78T  O2  P1  O1  114.06  3.000
 78T  O3  P1  O1  114.09  3.000

