# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:46:09 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: hydrogen peroxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OO
#
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
 PEO  PEO  'hydrogen peroxide        '  ligand  4  2  .  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_PEO
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
 PEO  O1   O  OH1   0  -0.472  -0.0827   0.1270   0.6708
 PEO  O2   O  OH1   0  -0.457   0.0831   0.2065  -0.7362
 PEO  HO1  H  HOH1  0   0.466   0.7854  -0.1979   0.9391
 PEO  HO2  H  HOH1  0   0.463  -0.7604  -0.1507  -1.0398

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
 PEO  O1  O2   single  1.419  0.020  1.419
 PEO  O1  HO1  single  0.850  0.020  0.980
 PEO  O2  HO2  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
 PEO  HO1  O1  O2  100.92  3.000
 PEO  HO2  O2  O1  100.89  3.000

