# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:33:54 2022
#   Inital geometry file: a 17 line input string
#   Ligand name: tetrafluoromagnesate(2-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[Mg--](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
 MF4  MF4  'tetrafluoromagnesate(2-) '  ligand  5  5  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MF4
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
 MF4  MG  MG  MG  -2   0.492  -0.0275   0.0128  -0.0083
 MF4  F1  F   F    0  -0.623  -0.0099  -1.4680  -1.0943
 MF4  F2  F   F    0  -0.623  -0.0391   1.5170  -1.0610
 MF4  F3  F   F    0  -0.623  -1.5260  -0.0097   1.0539
 MF4  F4  F   F    0  -0.623   1.4610   0.0118   1.0672

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
 MF4  MG  F1  single  1.836  0.020  1.836
 MF4  MG  F2  single  1.836  0.020  1.836
 MF4  MG  F3  single  1.837  0.020  1.837
 MF4  MG  F4  single  1.836  0.020  1.836

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
 MF4  F4  MG  F3  108.82  3.000
 MF4  F4  MG  F2  109.96  3.000
 MF4  F3  MG  F2  109.66  3.000
 MF4  F4  MG  F1  109.76  3.000
 MF4  F3  MG  F1  109.87  3.000
 MF4  F2  MG  F1  108.76  3.000

