# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:37:22 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: periodate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][I](=O)(=O)=O
#
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
 PEJ  PEJ  'periodate                '  ligand  5  5  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PEJ
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
 PEJ  I   I  I   0   2.012  -0.0015  -0.0277  -0.0219
 PEJ  O1  O  O  -1  -0.753   0.0540  -1.5179  -1.0065
 PEJ  O2  O  O   0  -0.753  -0.0271   1.4010  -1.0952
 PEJ  O3  O  O   0  -0.753  -1.4769  -0.0384   0.9863
 PEJ  O4  O  O   0  -0.753   1.4432   0.0450   1.0274

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
 PEJ  I  O1  single  1.787  0.020  1.787
 PEJ  I  O2  double  1.787  0.020  1.787
 PEJ  I  O3  double  1.787  0.020  1.787
 PEJ  I  O4  double  1.787  0.020  1.787

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
 PEJ  O4  I  O3  109.65  3.000
 PEJ  O4  I  O2  109.37  3.000
 PEJ  O3  I  O2  109.38  3.000
 PEJ  O4  I  O1  109.41  3.000
 PEJ  O3  I  O1  109.36  3.000
 PEJ  O2  I  O1  109.65  3.000

