# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:30:24 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2,2'-oxydiethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCO
#
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
 PEG  PEG  '2,2'-oxydiethanol        '  ligand  17  7  .  2020-11-11  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PEG
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
 PEG  C1   C  CH2   0  -0.185  -2.3244  -0.0640  -0.5563
 PEG  O1   O  OH1   0  -0.673  -2.6555  -0.7826   0.6104
 PEG  C2   C  CH2   0  -0.158  -1.1440   0.8311  -0.2814
 PEG  O2   O  O2    0  -0.487  -0.0047   0.0587   0.0010
 PEG  C3   C  CH2   0  -0.159   1.1259   0.8492   0.2687
 PEG  C4   C  CH2   0  -0.185   2.3162  -0.0264   0.5624
 PEG  O4   O  OH1   0  -0.672   2.6615  -0.7571  -0.5923
 PEG  H11  H  HCH2  0   0.198  -2.0874  -0.7344  -1.3932
 PEG  H12  H  HCH2  0   0.204  -3.1487   0.5789  -0.8893
 PEG  HO1  H  HOH1  0   0.455  -3.4653  -1.2710   0.4388
 PEG  H21  H  HCH2  0   0.203  -0.9812   1.4636  -1.1658
 PEG  H22  H  HCH2  0   0.200  -1.3741   1.5093   0.5538
 PEG  H31  H  HCH2  0   0.200   1.3498   1.5129  -0.5799
 PEG  H32  H  HCH2  0   0.203   0.9545   1.4986   1.1390
 PEG  H41  H  HCH2  0   0.203   3.1308   0.6323   0.8891
 PEG  H42  H  HCH2  0   0.199   2.0844  -0.6872   1.4083
 PEG  HO4  H  HOH1  0   0.455   3.4600  -1.2566  -0.4012

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
 PEG  C1  O1   single  1.410  0.020  1.410
 PEG  C1  C2   single  1.507  0.020  1.507
 PEG  C1  H11  single  0.970  0.020  1.090
 PEG  C1  H12  single  0.970  0.020  1.090
 PEG  O1  HO1  single  0.850  0.020  0.980
 PEG  C2  O2   single  1.405  0.020  1.405
 PEG  C2  H21  single  0.970  0.020  1.090
 PEG  C2  H22  single  0.970  0.020  1.090
 PEG  O2  C3   single  1.405  0.020  1.405
 PEG  C3  C4   single  1.507  0.020  1.507
 PEG  C3  H31  single  0.970  0.020  1.090
 PEG  C3  H32  single  0.970  0.020  1.090
 PEG  C4  O4   single  1.409  0.020  1.409
 PEG  C4  H41  single  0.970  0.020  1.090
 PEG  C4  H42  single  0.970  0.020  1.090
 PEG  O4  HO4  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
 PEG  H12  C1  H11  106.77  3.000
 PEG  H12  C1  C2   107.21  3.000
 PEG  H11  C1  C2   109.43  3.000
 PEG  H12  C1  O1   111.93  3.000
 PEG  H11  C1  O1   111.72  3.000
 PEG  C2   C1  O1   109.63  3.000
 PEG  HO1  O1  C1   108.02  3.000
 PEG  H22  C2  H21  106.67  3.000
 PEG  H22  C2  O2   110.84  3.000
 PEG  H21  C2  O2   110.97  3.000
 PEG  H22  C2  C1   109.93  3.000
 PEG  H21  C2  C1   108.12  3.000
 PEG  O2   C2  C1   110.21  3.000
 PEG  C3   O2  C2   112.42  3.000
 PEG  H32  C3  H31  106.62  3.000
 PEG  H32  C3  C4   108.19  3.000
 PEG  H31  C3  C4   109.88  3.000
 PEG  H32  C3  O2   110.96  3.000
 PEG  H31  C3  O2   110.86  3.000
 PEG  C4   C3  O2   110.23  3.000
 PEG  H42  C4  H41  106.77  3.000
 PEG  H42  C4  O4   111.77  3.000
 PEG  H41  C4  O4   111.92  3.000
 PEG  H42  C4  C3   109.45  3.000
 PEG  H41  C4  C3   107.19  3.000
 PEG  O4   C4  C3   109.58  3.000
 PEG  HO4  O4  C4   108.07  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
 PEG  Var_01  O2  C2  C1  O1    65.10  30.0  3
 PEG  Var_02  C4  C3  O2  C2  -179.92  30.0  3
 PEG  Var_03  O4  C4  C3  O2    65.50  30.0  3

