# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:25:31 2022
#   Inital geometry file: a 17 line input string
#   Ligand name: tetrafluoroaluminate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[Al-](F)(F)F
#
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
 ALF  ALF  'tetrafluoroaluminate(1-) '  ligand  5  5  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALF
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
 ALF  AL  AL  AL  -1   1.396  7.3557  68.8394  74.6012
 ALF  F1  F   F    0  -0.600  7.8215  70.4546  74.6986
 ALF  F2  F   F    0  -0.599  5.9130  68.7451  73.7351
 ALF  F3  F   F    0  -0.599  8.5487  67.9512  73.8099
 ALF  F4  F   F    0  -0.599  7.1397  68.2347  76.1606

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
 ALF  AL  F1  single  1.684  0.020  1.684
 ALF  AL  F2  single  1.685  0.020  1.685
 ALF  AL  F3  single  1.685  0.020  1.685
 ALF  AL  F4  single  1.686  0.020  1.686

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
 ALF  F4  AL  F3  109.63  3.000
 ALF  F4  AL  F2  110.21  3.000
 ALF  F3  AL  F2  109.59  3.000
 ALF  F4  AL  F1  109.02  3.000
 ALF  F3  AL  F1  109.69  3.000
 ALF  F2  AL  F1  108.68  3.000

