# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:12:51 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2,5,8,11-tetraoxatridecan-13-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCO
#
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
 ETE  ETE  2,5,8,11-tetraoxatridecan-13-ol  ligand  34  14  .  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_ETE
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
 ETE  OH2   O  OH1   0  -0.672   0.5999   1.1344   5.3531
 ETE  C12   C  CH2   0  -0.184   1.5852   0.6613   4.4633
 ETE  C22   C  CH2   0  -0.160   1.1240  -0.6320   3.8412
 ETE  OH3   O  O2    0  -0.486   0.0063  -0.3968   3.0226
 ETE  C13   C  CH2   0  -0.169  -1.5874  -1.2063   1.4496
 ETE  C23   C  CH2   0  -0.168  -0.4419  -1.5541   2.3655
 ETE  OH4   O  O2    0  -0.485  -1.1362  -0.3368   0.4434
 ETE  C14   C  CH2   0  -0.167  -1.5965   1.0109  -1.4621
 ETE  C24   C  CH2   0  -0.169  -2.1425   0.0153  -0.4711
 ETE  OH5   O  O2    0  -0.486  -0.5891   0.4084  -2.2337
 ETE  C15   C  CH2   0  -0.169   1.1519   0.6102  -3.8487
 ETE  C25   C  CH2   0  -0.168   0.0456   1.3108  -3.1035
 ETE  OH6   O  O2    0  -0.484   0.6148  -0.3454  -4.7269
 ETE  C26   C  CH3   0  -0.395   1.6110  -1.0395  -5.4318
 ETE  HO2   H  HOH1  0   0.455   0.9000   1.9748   5.7099
 ETE  H121  H  HCH2  0   0.201   2.5352   0.4590   4.9744
 ETE  H122  H  HCH2  0   0.201   1.8002   1.3873   3.6684
 ETE  H221  H  HCH2  0   0.201   0.8915  -1.3661   4.6271
 ETE  H222  H  HCH2  0   0.204   1.9581  -1.0477   3.2583
 ETE  H131  H  HCH2  0   0.204  -2.4058  -0.7505   2.0261
 ETE  H132  H  HCH2  0   0.206  -1.9797  -2.1406   1.0240
 ETE  H231  H  HCH2  0   0.206  -0.7919  -2.3101   3.0824
 ETE  H232  H  HCH2  0   0.203   0.3700  -2.0182   1.7869
 ETE  H141  H  HCH2  0   0.203  -1.2097   1.8904  -0.9272
 ETE  H142  H  HCH2  0   0.207  -2.4263   1.3607  -2.0920
 ETE  H241  H  HCH2  0   0.206  -2.9980   0.4791   0.0396
 ETE  H242  H  HCH2  0   0.205  -2.5273  -0.8705  -0.9966
 ETE  H151  H  HCH2  0   0.203   1.8443   0.1426  -3.1332
 ETE  H152  H  HCH2  0   0.206   1.7293   1.3683  -4.3968
 ETE  H251  H  HCH2  0   0.207   0.4912   2.1464  -2.5458
 ETE  H252  H  HCH2  0   0.204  -0.6688   1.7504  -3.8147
 ETE  H261  H  HCH3  0   0.233   1.1225  -1.7499  -6.0979
 ETE  H262  H  HCH3  0   0.203   2.2317  -0.3681  -6.0374
 ETE  H263  H  HCH3  0   0.204   2.2769  -1.5953  -4.7608

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
 ETE  OH2  C12   single  1.409  0.020  1.409
 ETE  OH2  HO2   single  0.850  0.020  0.980
 ETE  C12  C22   single  1.507  0.020  1.507
 ETE  C12  H121  single  0.970  0.020  1.090
 ETE  C12  H122  single  0.970  0.020  1.090
 ETE  C22  OH3   single  1.405  0.020  1.405
 ETE  C22  H221  single  0.970  0.020  1.090
 ETE  C22  H222  single  0.970  0.020  1.090
 ETE  OH3  C23   single  1.404  0.020  1.404
 ETE  C13  C23   single  1.507  0.020  1.507
 ETE  C13  OH4   single  1.404  0.020  1.404
 ETE  C13  H131  single  0.970  0.020  1.090
 ETE  C13  H132  single  0.970  0.020  1.090
 ETE  C23  H231  single  0.970  0.020  1.090
 ETE  C23  H232  single  0.970  0.020  1.090
 ETE  OH4  C24   single  1.405  0.020  1.405
 ETE  C14  C24   single  1.507  0.020  1.507
 ETE  C14  OH5   single  1.405  0.020  1.405
 ETE  C14  H141  single  0.970  0.020  1.090
 ETE  C14  H142  single  0.970  0.020  1.090
 ETE  C24  H241  single  0.970  0.020  1.090
 ETE  C24  H242  single  0.970  0.020  1.090
 ETE  OH5  C25   single  1.405  0.020  1.405
 ETE  C15  C25   single  1.507  0.020  1.507
 ETE  C15  OH6   single  1.405  0.020  1.405
 ETE  C15  H151  single  0.970  0.020  1.090
 ETE  C15  H152  single  0.970  0.020  1.090
 ETE  C25  H251  single  0.970  0.020  1.090
 ETE  C25  H252  single  0.970  0.020  1.090
 ETE  OH6  C26   single  1.404  0.020  1.404
 ETE  C26  H261  single  0.970  0.020  1.090
 ETE  C26  H262  single  0.970  0.020  1.090
 ETE  C26  H263  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
 ETE  HO2   OH2  C12   108.04  3.000
 ETE  H122  C12  H121  106.83  3.000
 ETE  H122  C12  C22   109.18  3.000
 ETE  H121  C12  C22   107.39  3.000
 ETE  H122  C12  OH2   111.84  3.000
 ETE  H121  C12  OH2   111.90  3.000
 ETE  C22   C12  OH2   109.56  3.000
 ETE  H222  C22  H221  106.67  3.000
 ETE  H222  C22  OH3   110.97  3.000
 ETE  H221  C22  OH3   111.08  3.000
 ETE  H222  C22  C12   108.13  3.000
 ETE  H221  C22  C12   110.01  3.000
 ETE  OH3   C22  C12   109.88  3.000
 ETE  C23   OH3  C22   112.86  3.000
 ETE  H132  C13  H131  106.83  3.000
 ETE  H132  C13  OH4   111.33  3.000
 ETE  H131  C13  OH4   110.98  3.000
 ETE  H132  C13  C23   108.09  3.000
 ETE  H131  C13  C23   110.03  3.000
 ETE  OH4   C13  C23   109.52  3.000
 ETE  H232  C23  H231  106.73  3.000
 ETE  H232  C23  C13   109.80  3.000
 ETE  H231  C23  C13   108.24  3.000
 ETE  H232  C23  OH3   111.00  3.000
 ETE  H231  C23  OH3   111.30  3.000
 ETE  C13   C23  OH3   109.68  3.000
 ETE  C24   OH4  C13   113.05  3.000
 ETE  H142  C14  H141  106.85  3.000
 ETE  H142  C14  OH5   111.30  3.000
 ETE  H141  C14  OH5   110.97  3.000
 ETE  H142  C14  C24   108.28  3.000
 ETE  H141  C14  C24   109.63  3.000
 ETE  OH5   C14  C24   109.73  3.000
 ETE  H242  C24  H241  106.84  3.000
 ETE  H242  C24  C14   110.17  3.000
 ETE  H241  C24  C14   107.98  3.000
 ETE  H242  C24  OH4   111.09  3.000
 ETE  H241  C24  OH4   111.16  3.000
 ETE  C14   C24  OH4   109.52  3.000
 ETE  C25   OH5  C14   112.86  3.000
 ETE  H152  C15  H151  106.67  3.000
 ETE  H152  C15  OH6   111.00  3.000
 ETE  H151  C15  OH6   110.99  3.000
 ETE  H152  C15  C25   108.15  3.000
 ETE  H151  C15  C25   109.76  3.000
 ETE  OH6   C15  C25   110.17  3.000
 ETE  H252  C25  H251  106.71  3.000
 ETE  H252  C25  C15   110.06  3.000
 ETE  H251  C25  C15   107.87  3.000
 ETE  H252  C25  OH5   111.33  3.000
 ETE  H251  C25  OH5   110.94  3.000
 ETE  C15   C25  OH5   109.83  3.000
 ETE  C26   OH6  C15   112.26  3.000
 ETE  H263  C26  H262  107.72  3.000
 ETE  H263  C26  H261  108.41  3.000
 ETE  H262  C26  H261  108.38  3.000
 ETE  H263  C26  OH6   111.98  3.000
 ETE  H262  C26  OH6   112.10  3.000
 ETE  H261  C26  OH6   108.13  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
 ETE  Var_01  OH3   C22  C12  OH2    66.15  30.0  3
 ETE  Var_02  C13   C23  OH3  C22  -176.73  30.0  3
 ETE  Var_03  OH4   C13  C23  OH3    63.93  30.0  1
 ETE  Var_04  C14   C24  OH4  C13   176.58  30.0  3
 ETE  Var_05  OH5   C14  C24  OH4    64.89  30.0  2
 ETE  Var_06  C15   C25  OH5  C14   177.41  30.0  3
 ETE  Var_07  OH6   C15  C25  OH5    67.37  30.0  1
 ETE  Var_08  H261  C26  OH6  C15  -179.29  30.0  3

