# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 08:59:42 2020
#   Inital geometry file: a 20 line input string
#   Ligand name: phosphonate
#   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
 2PO  2PO  'phosphonate              '  ligand  5  4  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2PO
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
 2PO  P    P  P    0   0.964  -1.0105   1.1429   0.2846
 2PO  O1P  O  OP  -1  -0.920  -0.0520  -0.0099  -0.0273
 2PO  O2P  O  OP  -1  -0.920  -2.1473   0.7698   1.2397
 2PO  O3P  O  O    0  -0.920  -1.4619   1.9310  -0.9482
 2PO  HP   H  H    0  -0.204  -0.1945   2.0965   1.0461

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
 2PO  P  O1P  deloc   1.531  0.020  1.531
 2PO  P  O2P  deloc   1.531  0.020  1.531
 2PO  P  O3P  deloc   1.531  0.020  1.531
 2PO  P  HP   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
 2PO  HP   P  O3P  104.31  3.000
 2PO  HP   P  O2P  104.33  3.000
 2PO  O3P  P  O2P  114.13  3.000
 2PO  HP   P  O1P  104.29  3.000
 2PO  O3P  P  O1P  114.08  3.000
 2PO  O2P  P  O1P  114.10  3.000

