# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.20.1-4487-
#   - file written: Tue Aug 13 09:34:16 2024
#
#   Ligand name: 2,2'-oxydiethanol
#   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
PEG        PEG '2,2'-oxydiethanol        ' ligand 17 7 .
#
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    .       0.5306    1.0726   -2.1109
PEG         O1     O   OH1    0    .       0.3460    2.3417   -2.6736
PEG         C2     C   CH2    0    .      -0.0282    1.0597   -0.6897
PEG         O2     O   O2     0    .       0.1538   -0.2085   -0.1286
PEG         C3     C   CH2    0    .      -0.3269   -0.3234    1.1799
PEG         C4     C   CH2    0    .      -0.1834   -1.7693    1.6498
PEG         O4     O   OH1    0    .      -0.5725   -1.8647    2.9919
PEG         H11    H   HCH2   0    .       0.0114    0.3323   -2.7103
PEG         H12    H   HCH2   0    .       1.5896    0.8390   -2.0851
PEG         HO1    H   HOH1   0    .       0.8311    2.4014   -3.4817
PEG         H21    H   HCH2   0    .       0.4922    1.7986   -0.0899
PEG         H22    H   HCH2   0    .      -1.0868    1.2952   -0.7153
PEG         H31    H   HCH2   0    .       0.2441    0.3276    1.8333
PEG         H32    H   HCH2   0    .      -1.3726   -0.0363    1.2074
PEG         H41    H   HCH2   0    .      -0.8144   -2.4107    1.0439
PEG         H42    H   HCH2   0    .       0.8508   -2.0810    1.5501
PEG         HO4    H   HOH1   0    .      -0.6647   -2.7742    3.2290
#
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        1.401 0.020     1.401
PEG   C1      C2    single        1.527 0.020     1.527
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        1.399 0.020     1.399
PEG   C2      H21   single        0.970 0.020     1.090
PEG   C2      H22   single        0.970 0.020     1.090
PEG   O2      C3    single        1.399 0.020     1.399
PEG   C3      C4    single        1.527 0.020     1.527
PEG   C3      H31   single        0.970 0.020     1.090
PEG   C3      H32   single        0.970 0.020     1.090
PEG   C4      O4    single        1.401 0.020     1.401
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         109.47 3.000
PEG   H12     C1      C2          109.47 3.000
PEG   H11     C1      C2          109.47 3.000
PEG   H12     C1      O1          109.47 3.000
PEG   H11     C1      O1          109.47 3.000
PEG   C2      C1      O1          109.47 3.000
PEG   HO1     O1      C1          109.47 3.000
PEG   H22     C2      H21         109.47 3.000
PEG   H22     C2      O2          109.47 3.000
PEG   H21     C2      O2          109.47 3.000
PEG   H22     C2      C1          109.47 3.000
PEG   H21     C2      C1          109.47 3.000
PEG   O2      C2      C1          109.47 3.000
PEG   C3      O2      C2          113.89 3.000
PEG   H32     C3      H31         109.47 3.000
PEG   H32     C3      C4          109.47 3.000
PEG   H31     C3      C4          109.47 3.000
PEG   H32     C3      O2          109.47 3.000
PEG   H31     C3      O2          109.47 3.000
PEG   C4      C3      O2          109.47 3.000
PEG   H42     C4      H41         109.47 3.000
PEG   H42     C4      O4          109.47 3.000
PEG   H41     C4      O4          109.47 3.000
PEG   H42     C4      C3          109.47 3.000
PEG   H41     C4      C3          109.47 3.000
PEG   O4      C4      C3          109.47 3.000
PEG   HO4     O4      C4          109.47 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          179.89  30.0 3
PEG Var_02         C4      C3      O2      C2          175.34  30.0 3
PEG Var_03         O4      C4      C3      O2          175.68  30.0 3
