# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:27:20 2020
#   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
 EGL  EGL  'ethane-1,2-diol          '  ligand  10  4  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EGL
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
 EGL  C1   C  CH2   0  -0.174  -0.5982  -0.2549   0.6888
 EGL  O1   O  OH1   0  -0.673   0.5039   0.2362   1.4182
 EGL  C2   C  CH2   0  -0.175  -0.5788   0.3169  -0.7061
 EGL  O2   O  OH1   0  -0.673   0.5540  -0.1569  -1.3989
 EGL  H11  H  HCH2  0   0.197  -0.5915  -1.3516   0.6304
 EGL  H12  H  HCH2  0   0.198  -1.5528   0.0333   1.1472
 EGL  HO1  H  HOH1  0   0.454   0.4724  -0.1470   2.2989
 EGL  H21  H  HCH2  0   0.199  -1.5133   0.0163  -1.1968
 EGL  H22  H  HCH2  0   0.196  -0.5900   1.4139  -0.6480
 EGL  HO2  H  HOH1  0   0.454   0.5239   0.1943  -2.2929

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
 EGL  C1  O1   single  1.410  0.020  1.410
 EGL  C1  C2   single  1.508  0.020  1.508
 EGL  C1  H11  single  0.970  0.020  1.090
 EGL  C1  H12  single  0.970  0.020  1.090
 EGL  O1  HO1  single  0.850  0.020  0.980
 EGL  C2  O2   single  1.410  0.020  1.410
 EGL  C2  H21  single  0.970  0.020  1.090
 EGL  C2  H22  single  0.970  0.020  1.090
 EGL  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
 EGL  H12  C1  H11  106.84  3.000
 EGL  H12  C1  C2   107.34  3.000
 EGL  H11  C1  C2   109.24  3.000
 EGL  H12  C1  O1   111.86  3.000
 EGL  H11  C1  O1   111.75  3.000
 EGL  C2   C1  O1   109.67  3.000
 EGL  HO1  O1  C1   108.04  3.000
 EGL  H22  C2  H21  106.77  3.000
 EGL  H22  C2  O2   111.70  3.000
 EGL  H21  C2  O2   111.86  3.000
 EGL  H22  C2  C1   109.25  3.000
 EGL  H21  C2  C1   107.39  3.000
 EGL  O2   C2  C1   109.72  3.000
 EGL  HO2  O2  C2   108.00  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
 EGL  Var_01  O2  C2  C1  O1  65.30  30.0  3

