# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:26:20 2021
#   Inital geometry file: a 21 line input string
#   Ligand name: tris(fluoranyl)-$l^{1}-oxidanyl-magnesium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O.F[Mg](F)F
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 KQB  KQB  tris(fluoranyl)-$l^{1}-oxidanyl-magnesium  ligand  7  5  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KQB
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
 KQB  O1   O   O   0   0.084  -6.5748   1.7525  -7.5594
 KQB  F1   F   F   0  -0.541  -4.0683   2.2248  -9.0083
 KQB  MG1  MG  MG  0   0.995  -4.7165   0.6146  -8.2484
 KQB  F2   F   F   0   0.004  -2.9989   0.6571  -9.0806
 KQB  F3   F   F   0  -0.542  -5.3555  -0.8697  -7.5124
 KQB  H1   H   H   0  -0.000   0.3092  -0.0159  -0.0864
 KQB  H2   H   H   0   0.000  -0.4304   0.0135  -0.0214

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
 KQB  O1   MG1  single  2.285  0.020  2.285
 KQB  F1   MG1  single  1.895  0.020  1.895
 KQB  MG1  F2   single  1.909  0.020  1.909
 KQB  MG1  F3   single  1.776  0.020  1.776
 KQB  O1   H1   single  0.850  0.020  0.980
 KQB  O1   H2   single  0.850  0.020  0.980

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
 KQB  H2  O1   H1     3.42  3.000
 KQB  H2  O1   MG1   68.69  3.000
 KQB  H1  O1   MG1   65.81  3.000
 KQB  F3  MG1  F2   121.54  3.000
 KQB  F3  MG1  F1   178.50  3.000
 KQB  F2  MG1  F1    59.90  3.000
 KQB  F3  MG1  O1    89.92  3.000
 KQB  F2  MG1  O1   148.42  3.000
 KQB  F1  MG1  O1    88.62  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 KQB  Var_01  H1  O1  MG1  F1  -102.55  30.0  3

