# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:39:58 2020
#   Inital geometry file: a 15 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O|[Mg++]
#
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
 MO1  MO1  'None                     '  ligand  4  2  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MO1
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
 MO1  MG    MG  MG  2   1.801  29.4272  -24.5541  2.0445
 MO1  O1    O   O   0  -0.871  31.3215  -24.1263  1.8038
 MO1  HO11  H   H   0   0.535  31.9998  -24.8023  1.9379
 MO1  HO12  H   H   0   0.535  31.5974  -23.6160  1.0295

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
 MO1  MG  O1    single  1.957  0.020  1.957
 MO1  O1  HO11  single  0.850  0.020  0.980
 MO1  O1  HO12  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
 MO1  HO12  O1  HO11  106.24  3.000
 MO1  HO12  O1  MG    119.33  3.000
 MO1  HO11  O1  MG    120.61  3.000

