# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:29:39 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: trifluoroberyllate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[Be-](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
 BEF  BEF  'trifluoroberyllate(1-)   '  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_BEF
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
 BEF  BE  BE  BE  -1   0.870  32.3243  58.4603  23.1117
 BEF  F1  F   F    0  -0.623  31.4301  57.2891  23.1908
 BEF  F2  F   F    0  -0.624  33.1453  58.8395  24.2780
 BEF  F3  F   F    0  -0.623  32.3812  59.2664  21.8771

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
 BEF  BE  F1  single  1.476  0.020  1.476
 BEF  BE  F2  single  1.476  0.020  1.476
 BEF  BE  F3  single  1.476  0.020  1.476

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
 BEF  F3  BE  F2  119.96  3.000
 BEF  F3  BE  F1  120.12  3.000
 BEF  F2  BE  F1  119.91  3.000

