# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:21:09 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: trifluoromagnesate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[Mg-](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
 MGF  MGF  'trifluoromagnesate(1-)   '  ligand  4  4  .  2021-08-26  2021-08-26  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MGF
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
 MGF  F1  F   F    0  -0.616  -1.8057   0.0149   0.0142
 MGF  MG  MG  MG  -1   0.846  -0.0087   0.0299  -0.0008
 MGF  F2  F   F    0  -0.615   0.8575   1.6018  -0.0222
 MGF  F3  F   F    0  -0.615   0.8878  -1.5253   0.0014

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
 MGF  F1  MG  single  1.797  0.020  1.797
 MGF  MG  F2  single  1.795  0.020  1.795
 MGF  MG  F3  single  1.795  0.020  1.795

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
 MGF  F3  MG  F2  121.18  3.000
 MGF  F3  MG  F1  119.48  3.000
 MGF  F2  MG  F1  119.34  3.000

