# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:30:05 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: aluminum trifluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[Al](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
 AF3  AF3  'aluminum trifluoride     '  ligand  4  4  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AF3
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
 AF3  AL  AL  AL  0   1.634  -0.0171  0.0311  -0.0033
 AF3  F1  F   F   0  -0.545   0.0387  0.0490  -1.6395
 AF3  F2  F   F   0  -0.545   1.3703  0.0137   0.8661
 AF3  F3  F   F   0  -0.545  -1.4609  0.0266   0.7683

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
 AF3  AL  F1  single  1.637  0.020  1.637
 AF3  AL  F2  single  1.637  0.020  1.637
 AF3  AL  F3  single  1.637  0.020  1.637

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
 AF3  F3  AL  F2  119.81  3.000
 AF3  F3  AL  F1  120.08  3.000
 AF3  F2  AL  F1  120.12  3.000

