# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:32:26 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCO
#
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
 PG4  PG4  2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol  ligand  31  13  .  2020-10-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PG4
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
 PG4  O1   O  OH1   0  -0.672   0.6549   1.0518   5.0969
 PG4  C1   C  CH2   0  -0.185   1.5539   0.2754   4.3387
 PG4  C2   C  CH2   0  -0.161   0.8043  -0.8289   3.6394
 PG4  O2   O  O2    0  -0.485  -0.0819  -0.2864   2.6932
 PG4  C3   C  CH2   0  -0.169  -0.7999  -1.2719   1.9964
 PG4  C4   C  CH2   0  -0.169  -1.7124  -0.6197   0.9899
 PG4  O3   O  O2    0  -0.485  -0.9438   0.0191   0.0030
 PG4  C5   C  CH2   0  -0.169  -1.7236   0.6646  -0.9705
 PG4  C6   C  CH2   0  -0.168  -0.8223   1.3120  -1.9902
 PG4  O4   O  O2    0  -0.485  -0.1198   0.3214  -2.6956
 PG4  C7   C  CH2   0  -0.161   0.7580   0.8564  -3.6537
 PG4  C8   C  CH2   0  -0.185   1.5014  -0.2538  -4.3506
 PG4  O5   O  OH1   0  -0.672   0.5955  -1.0386  -5.0916
 PG4  HO1  H  HOH1  0   0.455   1.1557   1.7467   5.5328
 PG4  H11  H  HCH2  0   0.200   2.0875   0.8796   3.5935
 PG4  H12  H  HCH2  0   0.202   2.3178  -0.1980   4.9684
 PG4  H21  H  HCH2  0   0.204   1.5394  -1.4883   3.1566
 PG4  H22  H  HCH2  0   0.202   0.2649  -1.4425   4.3761
 PG4  H31  H  HCH2  0   0.203  -0.1188  -1.9691   1.4869
 PG4  H32  H  HCH2  0   0.207  -1.4147  -1.8726   2.6812
 PG4  H41  H  HCH2  0   0.207  -2.3528  -1.3977   0.5513
 PG4  H42  H  HCH2  0   0.204  -2.3799   0.0929   1.4962
 PG4  H51  H  HCH2  0   0.204  -2.4025  -0.0436  -1.4682
 PG4  H52  H  HCH2  0   0.207  -2.3530   1.4454  -0.5211
 PG4  H61  H  HCH2  0   0.207  -1.4437   1.9155  -2.6664
 PG4  H62  H  HCH2  0   0.204  -0.1302   2.0060  -1.4912
 PG4  H71  H  HCH2  0   0.202   0.2122   1.4645  -4.3904
 PG4  H72  H  HCH2  0   0.204   1.4977   1.5191  -3.1823
 PG4  H81  H  HCH2  0   0.202   2.2581   0.2147  -4.9927
 PG4  H82  H  HCH2  0   0.200   2.0436  -0.8505  -3.6056
 PG4  HO5  H  HOH1  0   0.455   1.0932  -1.7335  -5.5309

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
 PG4  O1  C1   single  1.409  0.020  1.409
 PG4  O1  HO1  single  0.850  0.020  0.980
 PG4  C1  C2   single  1.507  0.020  1.507
 PG4  C1  H11  single  0.970  0.020  1.090
 PG4  C1  H12  single  0.970  0.020  1.090
 PG4  C2  O2   single  1.405  0.020  1.405
 PG4  C2  H21  single  0.970  0.020  1.090
 PG4  C2  H22  single  0.970  0.020  1.090
 PG4  O2  C3   single  1.404  0.020  1.404
 PG4  C3  C4   single  1.507  0.020  1.507
 PG4  C3  H31  single  0.970  0.020  1.090
 PG4  C3  H32  single  0.970  0.020  1.090
 PG4  C4  O3   single  1.405  0.020  1.405
 PG4  C4  H41  single  0.970  0.020  1.090
 PG4  C4  H42  single  0.970  0.020  1.090
 PG4  O3  C5   single  1.405  0.020  1.405
 PG4  C5  C6   single  1.507  0.020  1.507
 PG4  C5  H51  single  0.970  0.020  1.090
 PG4  C5  H52  single  0.970  0.020  1.090
 PG4  C6  O4   single  1.404  0.020  1.404
 PG4  C6  H61  single  0.970  0.020  1.090
 PG4  C6  H62  single  0.970  0.020  1.090
 PG4  O4  C7   single  1.405  0.020  1.405
 PG4  C7  C8   single  1.507  0.020  1.507
 PG4  C7  H71  single  0.970  0.020  1.090
 PG4  C7  H72  single  0.970  0.020  1.090
 PG4  C8  O5   single  1.409  0.020  1.409
 PG4  C8  H81  single  0.970  0.020  1.090
 PG4  C8  H82  single  0.970  0.020  1.090
 PG4  O5  HO5  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
 PG4  HO1  O1  C1   108.06  3.000
 PG4  H12  C1  H11  106.77  3.000
 PG4  H12  C1  C2   107.25  3.000
 PG4  H11  C1  C2   109.28  3.000
 PG4  H12  C1  O1   111.90  3.000
 PG4  H11  C1  O1   111.84  3.000
 PG4  C2   C1  O1   109.64  3.000
 PG4  H22  C2  H21  106.71  3.000
 PG4  H22  C2  O2   110.92  3.000
 PG4  H21  C2  O2   110.95  3.000
 PG4  H22  C2  C1   109.99  3.000
 PG4  H21  C2  C1   108.10  3.000
 PG4  O2   C2  C1   110.07  3.000
 PG4  C3   O2  C2   112.68  3.000
 PG4  H32  C3  H31  106.78  3.000
 PG4  H32  C3  C4   108.30  3.000
 PG4  H31  C3  C4   109.87  3.000
 PG4  H32  C3  O2   111.13  3.000
 PG4  H31  C3  O2   110.98  3.000
 PG4  C4   C3  O2   109.71  3.000
 PG4  H42  C4  H41  106.78  3.000
 PG4  H42  C4  O3   111.15  3.000
 PG4  H41  C4  O3   111.13  3.000
 PG4  H42  C4  C3   109.90  3.000
 PG4  H41  C4  C3   108.24  3.000
 PG4  O3   C4  C3   109.56  3.000
 PG4  C5   O3  C4   113.09  3.000
 PG4  H52  C5  H51  106.79  3.000
 PG4  H52  C5  C6   108.30  3.000
 PG4  H51  C5  C6   109.85  3.000
 PG4  H52  C5  O3   111.17  3.000
 PG4  H51  C5  O3   111.13  3.000
 PG4  C6   C5  O3   109.53  3.000
 PG4  H62  C6  H61  106.77  3.000
 PG4  H62  C6  O4   110.99  3.000
 PG4  H61  C6  O4   111.17  3.000
 PG4  H62  C6  C5   109.91  3.000
 PG4  H61  C6  C5   108.30  3.000
 PG4  O4   C6  C5   109.63  3.000
 PG4  C7   O4  C6   112.72  3.000
 PG4  H72  C7  H71  106.72  3.000
 PG4  H72  C7  C8   108.08  3.000
 PG4  H71  C7  C8   110.01  3.000
 PG4  H72  C7  O4   110.95  3.000
 PG4  H71  C7  O4   110.93  3.000
 PG4  C8   C7  O4   110.06  3.000
 PG4  H82  C8  H81  106.77  3.000
 PG4  H82  C8  O5   111.82  3.000
 PG4  H81  C8  O5   111.92  3.000
 PG4  H82  C8  C7   109.29  3.000
 PG4  H81  C8  C7   107.23  3.000
 PG4  O5   C8  C7   109.65  3.000
 PG4  HO5  O5  C8   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
 PG4  Var_01  O2  C2  C1  O1    65.41  30.0  3
 PG4  Var_02  C4  C3  O2  C2  -179.23  30.0  3
 PG4  Var_03  O3  C4  C3  O2    65.83  30.0  3
 PG4  Var_04  C6  C5  O3  C4  -179.61  30.0  3
 PG4  Var_05  O4  C6  C5  O3    65.64  30.0  3
 PG4  Var_06  C8  C7  O4  C6   178.70  30.0  3
 PG4  Var_07  O5  C8  C7  O4    65.24  30.0  3

