# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 02:18:28 2022
#   Inital geometry file: a 20 line input string
#   Ligand name: phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][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
 PO4  PO4  'phosphate                '  ligand  5  5  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PO4
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
 PO4  P   P  P    0   1.085  29.9706  23.5050  13.2475
 PO4  O1  O  O    0  -1.020  31.1356  22.9297  14.1206
 PO4  O2  O  OP  -1  -1.021  30.4344  24.8496  12.5902
 PO4  O3  O  OP  -1  -1.022  29.6000  22.4669  12.1309
 PO4  O4  O  OP  -1  -1.022  28.7152  23.7728  14.1480

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
 PO4  P  O1  deloc  1.565  0.020  1.565
 PO4  P  O2  deloc  1.567  0.020  1.567
 PO4  P  O3  deloc  1.569  0.020  1.569
 PO4  P  O4  deloc  1.568  0.020  1.568

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
 PO4  O4  P  O3  109.43  3.000
 PO4  O4  P  O2  109.35  3.000
 PO4  O3  P  O2  109.83  3.000
 PO4  O4  P  O1  109.77  3.000
 PO4  O3  P  O1  109.24  3.000
 PO4  O2  P  O1  109.21  3.000

