# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:08:28 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: tetrafluoroberyllate(2-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[Be--](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
 BF4  BF4  'tetrafluoroberyllate(2-) '  ligand  5  5  .  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_BF4
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
 BF4  BE  BE  BE  -2   0.645  -1.5531  1.7152  20.0082
 BF4  F1  F   F    0  -0.663  -0.6258  2.9747  20.0375
 BF4  F2  F   F    0  -0.661  -0.9768  0.6759  19.0067
 BF4  F3  F   F    0  -0.661  -1.6182  1.0918  21.4304
 BF4  F4  F   F    0  -0.661  -2.9784  2.1404  19.5597

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
 BF4  BE  F1  single  1.564  0.020  1.564
 BF4  BE  F2  single  1.554  0.020  1.554
 BF4  BE  F3  single  1.554  0.020  1.554
 BF4  BE  F4  single  1.553  0.020  1.553

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
 BF4  F4  BE  F3  109.60  3.000
 BF4  F4  BE  F2  109.71  3.000
 BF4  F3  BE  F2  109.69  3.000
 BF4  F4  BE  F1  109.20  3.000
 BF4  F3  BE  F1  109.31  3.000
 BF4  F2  BE  F1  109.31  3.000

