# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 03:17:41 2022
#   Inital geometry file: a 27 line input string
#   Ligand name: ethane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCO
#
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
 EDO  EDO  'ethane-1,2-diol          '  ligand  10  4  .  2010-02-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EDO
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
 EDO  C1   C  CH2   0  -0.174  5.1772  28.0587  5.3746
 EDO  O1   O  OH1   0  -0.668  6.0750  28.4130  4.3470
 EDO  C2   C  CH2   0  -0.174  3.7757  28.4636  4.9919
 EDO  O2   O  OH1   0  -0.668  3.3403  27.6961  3.8924
 EDO  H11  H  HCH2  0   0.196  5.1978  26.9799  5.5797
 EDO  H12  H  HCH2  0   0.195  5.4176  28.5644  6.3187
 EDO  HO1  H  HOH1  0   0.451  6.9533  28.1180  4.6019
 EDO  H21  H  HCH2  0   0.195  3.1393  28.3116  5.8733
 EDO  H22  H  HCH2  0   0.196  3.7578  29.5392  4.7707
 EDO  HO2  H  HOH1  0   0.451  2.4635  28.0009  3.6437

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
 EDO  C1  O1   single  1.410  0.020  1.410
 EDO  C1  C2   single  1.508  0.020  1.508
 EDO  C1  H11  single  0.970  0.020  1.090
 EDO  C1  H12  single  0.970  0.020  1.090
 EDO  O1  HO1  single  0.850  0.020  0.980
 EDO  C2  O2   single  1.410  0.020  1.410
 EDO  C2  H21  single  0.970  0.020  1.090
 EDO  C2  H22  single  0.970  0.020  1.090
 EDO  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
 EDO  H12  C1  H11  106.72  3.000
 EDO  H12  C1  C2   107.34  3.000
 EDO  H11  C1  C2   109.18  3.000
 EDO  H12  C1  O1   111.82  3.000
 EDO  H11  C1  O1   111.78  3.000
 EDO  C2   C1  O1   109.84  3.000
 EDO  HO1  O1  C1   108.15  3.000
 EDO  H22  C2  H21  106.73  3.000
 EDO  H22  C2  O2   111.78  3.000
 EDO  H21  C2  O2   111.83  3.000
 EDO  H22  C2  C1   109.22  3.000
 EDO  H21  C2  C1   107.33  3.000
 EDO  O2   C2  C1   109.80  3.000
 EDO  HO2  O2  C2   108.11  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
 EDO  Var_01  O2  C2  C1  O1  66.71  30.0  3

