# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:44:43 2020
#   Inital geometry file: a 20 line input string
#   Ligand name: fluorophosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][P]([O-])(F)=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
 FPO  FPO  'fluorophosphate          '  ligand  5  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FPO
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
 FPO  P   P  P    0   1.254   0.1841  -0.0320  -0.0253
 FPO  O1  O  O    0  -0.900   0.4660  -1.5237   0.0308
 FPO  O2  O  OP  -1  -0.901   0.5651   0.7518   1.2191
 FPO  O3  O  OP  -1  -0.900   0.5051   0.6447  -1.3469
 FPO  F   F  F    0  -0.552  -1.4926   0.0212   0.0124

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
 FPO  P  O1  deloc   1.519  0.020  1.519
 FPO  P  O2  deloc   1.519  0.020  1.519
 FPO  P  O3  deloc   1.519  0.020  1.519
 FPO  P  F   single  1.678  0.020  1.678

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
 FPO  F   P  O3  102.51  3.000
 FPO  F   P  O2  102.46  3.000
 FPO  O3  P  O2  115.46  3.000
 FPO  F   P  O1  102.46  3.000
 FPO  O3  P  O1  115.49  3.000
 FPO  O2  P  O1  115.46  3.000

