# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:27:29 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 2,2'-[ethane-1,2-diylbis(oxy)]diethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCO
#
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
 PGE  PGE  2,2'-[ethane-1,2-diylbis(oxy)]diethanol  ligand  24  10  .  2012-12-21  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PGE
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
 PGE  C1   C  CH2   0  -0.182  17.8482  -19.2409  34.6269
 PGE  O1   O  OH1   0  -0.668  16.6767  -20.0194  34.5324
 PGE  C2   C  CH2   0  -0.164  18.6948  -19.7407  35.7705
 PGE  O2   O  O2    0  -0.487  18.0336  -19.4879  36.9883
 PGE  C3   C  CH2   0  -0.198  18.8041  -19.6718  38.1505
 PGE  C4   C  CH2   0  -0.154  18.7231  -21.0642  38.7361
 PGE  O4   O  OH1   0  -0.669  19.9646  -25.5194  37.8806
 PGE  C6   C  CH2   0  -0.181  19.9995  -24.2056  37.3724
 PGE  C5   C  CH2   0  -0.154  19.3113  -23.3069  38.3809
 PGE  O3   O  O2    0  -0.485  19.3803  -21.9872  37.9053
 PGE  H1   H  HCH2  0   0.197  18.4569  -19.3067  33.7156
 PGE  H12  H  HCH2  0   0.196  17.6210  -18.1778  34.7808
 PGE  HO1  H  HOH1  0   0.451  16.1357  -19.6624  33.8229
 PGE  H2   H  HCH2  0   0.206  18.9072  -20.8071  35.6322
 PGE  H22  H  HCH2  0   0.201  19.6583  -19.2143  35.7331
 PGE  H3   H  HCH2  0   0.205  19.8552  -19.4033  37.9779
 PGE  H32  H  HCH2  0   0.234  18.4194  -18.9788  38.9040
 PGE  H4   H  HCH2  0   0.200  19.1851  -21.0409  39.7342
 PGE  H42  H  HCH2  0   0.202  17.6706  -21.3469  38.8811
 PGE  HO4  H  HOH1  0   0.455  20.2647  -26.1175  37.1911
 PGE  H6   H  HCH2  0   0.195  21.0286  -23.8546  37.2190
 PGE  H62  H  HCH2  0   0.201  19.4838  -24.1253  36.4073
 PGE  H5   H  HCH2  0   0.201  18.2676  -23.6256  38.5141
 PGE  H52  H  HCH2  0   0.200  19.8031  -23.3980  39.3604

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
 PGE  C1  O1   single  1.410  0.020  1.410
 PGE  C1  C2   single  1.508  0.020  1.508
 PGE  C1  H1   single  0.970  0.020  1.090
 PGE  C1  H12  single  0.970  0.020  1.090
 PGE  O1  HO1  single  0.850  0.020  0.980
 PGE  C2  O2   single  1.409  0.020  1.409
 PGE  C2  H2   single  0.970  0.020  1.090
 PGE  C2  H22  single  0.970  0.020  1.090
 PGE  O2  C3   single  1.406  0.020  1.406
 PGE  C3  C4   single  1.513  0.020  1.513
 PGE  C3  H3   single  0.970  0.020  1.090
 PGE  C3  H32  single  0.970  0.020  1.090
 PGE  C4  O3   single  1.405  0.020  1.405
 PGE  C4  H4   single  0.970  0.020  1.090
 PGE  C4  H42  single  0.970  0.020  1.090
 PGE  O4  C6   single  1.409  0.020  1.409
 PGE  O4  HO4  single  0.850  0.020  0.980
 PGE  C6  C5   single  1.516  0.020  1.516
 PGE  C6  H6   single  0.970  0.020  1.090
 PGE  C6  H62  single  0.970  0.020  1.090
 PGE  C5  O3   single  1.404  0.020  1.404
 PGE  C5  H5   single  0.970  0.020  1.090
 PGE  C5  H52  single  0.970  0.020  1.090

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
 PGE  H12  C1  H1  106.80  3.000
 PGE  H12  C1  C2  109.32  3.000
 PGE  H1   C1  C2  107.36  3.000
 PGE  H12  C1  O1  111.85  3.000
 PGE  H1   C1  O1  111.84  3.000
 PGE  C2   C1  O1  109.53  3.000
 PGE  HO1  O1  C1  108.19  3.000
 PGE  H22  C2  H2  106.97  3.000
 PGE  H22  C2  O2  110.80  3.000
 PGE  H2   C2  O2  112.00  3.000
 PGE  H22  C2  C1  107.93  3.000
 PGE  H2   C2  C1  109.61  3.000
 PGE  O2   C2  C1  109.43  3.000
 PGE  C3   O2  C2  115.71  3.000
 PGE  H32  C3  H3  106.85  3.000
 PGE  H32  C3  C4  107.32  3.000
 PGE  H3   C3  C4  109.70  3.000
 PGE  H32  C3  O2  107.08  3.000
 PGE  H3   C3  O2  111.25  3.000
 PGE  C4   C3  O2  114.26  3.000
 PGE  H42  C4  H4  106.72  3.000
 PGE  H42  C4  O3  110.91  3.000
 PGE  H4   C4  O3  110.73  3.000
 PGE  H42  C4  C3  109.82  3.000
 PGE  H4   C4  C3  108.01  3.000
 PGE  O3   C4  C3  110.53  3.000
 PGE  HO4  O4  C6  108.29  3.000
 PGE  H62  C6  H6  107.11  3.000
 PGE  H62  C6  C5  109.18  3.000
 PGE  H6   C6  C5  109.20  3.000
 PGE  H62  C6  O4  111.95  3.000
 PGE  H6   C6  O4  111.81  3.000
 PGE  C5   C6  O4  107.55  3.000
 PGE  H52  C5  H5  107.01  3.000
 PGE  H52  C5  O3  110.95  3.000
 PGE  H5   C5  O3  111.10  3.000
 PGE  H52  C5  C6  109.90  3.000
 PGE  H5   C5  C6  109.86  3.000
 PGE  O3   C5  C6  108.03  3.000
 PGE  C5   O3  C4  113.21  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
 PGE  Var_01  O2  C2  C1  O1  -67.22  30.0  3
 PGE  Var_02  C4  C3  O2  C2  -91.15  30.0  3
 PGE  Var_03  O3  C4  C3  O2   70.10  30.0  3
 PGE  Var_04  C6  C5  O3  C4  177.55  30.0  1
 PGE  Var_05  O3  C5  C6  O4  178.04  30.0  3

