# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:07:07 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 3,6,9,12-tetraoxatetradecane-1,14-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCO
#
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
 1PE  1PE  3,6,9,12-tetraoxatetradecane-1,14-diol  ligand  38  16  .  2020-10-20  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1PE
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
 1PE  OH2   O  OH1   0  -0.672  -0.1834  -0.8846   6.4271
 1PE  C12   C  CH2   0  -0.185  -1.2966  -0.9778   5.5680
 1PE  C22   C  CH2   0  -0.160  -1.4149   0.2861   4.7554
 1PE  OH3   O  O2    0  -0.485  -0.3103   0.4122   3.8957
 1PE  C13   C  CH2   0  -0.170   0.8343   1.6446   2.2065
 1PE  C23   C  CH2   0  -0.169  -0.3864   1.5565   3.0851
 1PE  OH4   O  O2    0  -0.485   0.8550   0.5686   1.3033
 1PE  C14   C  CH2   0  -0.170   1.9634  -0.5912  -0.4626
 1PE  C24   C  CH2   0  -0.170   1.9638   0.6135   0.4419
 1PE  OH5   O  O2    0  -0.485   0.8511  -0.5496  -1.3198
 1PE  C15   C  CH2   0  -0.169  -0.3978  -1.5481  -3.0910
 1PE  C25   C  CH2   0  -0.170   0.8264  -1.6307  -2.2167
 1PE  OH6   O  O2    0  -0.485  -0.3244  -0.4104  -3.9111
 1PE  C16   C  CH2   0  -0.185  -1.3122   0.9602  -5.5982
 1PE  C26   C  CH2   0  -0.160  -1.4278  -0.2963  -4.7741
 1PE  OH7   O  OH1   0  -0.672  -0.1957   0.8632  -6.4526
 1PE  HO2   H  HOH1  0   0.455  -0.1303  -1.6990   6.9346
 1PE  H121  H  HCH2  0   0.200  -1.2190  -1.8390   4.8915
 1PE  H122  H  HCH2  0   0.202  -2.2354  -1.0950   6.1244
 1PE  H221  H  HCH2  0   0.204  -2.3542   0.2406   4.1861
 1PE  H222  H  HCH2  0   0.202  -1.4918   1.1560   5.4244
 1PE  H131  H  HCH2  0   0.207   0.8034   2.6063   1.6751
 1PE  H132  H  HCH2  0   0.205   1.7429   1.6545   2.8259
 1PE  H231  H  HCH2  0   0.204  -1.2954   1.5412   2.4664
 1PE  H232  H  HCH2  0   0.206  -0.4332   2.4713   3.6929
 1PE  H141  H  HCH2  0   0.207   2.9027  -0.5869  -1.0335
 1PE  H142  H  HCH2  0   0.205   1.9628  -1.5125   0.1382
 1PE  H241  H  HCH2  0   0.205   1.9588   1.5349  -0.1585
 1PE  H242  H  HCH2  0   0.207   2.9052   0.6110   1.0093
 1PE  H151  H  HCH2  0   0.206  -0.4477  -2.4677  -3.6912
 1PE  H152  H  HCH2  0   0.204  -1.3045  -1.5269  -2.4689
 1PE  H251  H  HCH2  0   0.204   1.7324  -1.6440  -2.8397
 1PE  H252  H  HCH2  0   0.207   0.7978  -2.5894  -1.6798
 1PE  H161  H  HCH2  0   0.201  -2.2494   1.0688  -6.1590
 1PE  H162  H  HCH2  0   0.200  -1.2400   1.8279  -4.9296
 1PE  H261  H  HCH2  0   0.202  -1.5001  -1.1730  -5.4346
 1PE  H262  H  HCH2  0   0.204  -2.3685  -0.2488  -4.2075
 1PE  HO7   H  HOH1  0   0.455  -0.1341   1.6795  -6.9561

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
 1PE  OH2  C12   single  1.409  0.020  1.409
 1PE  OH2  HO2   single  0.850  0.020  0.980
 1PE  C12  C22   single  1.507  0.020  1.507
 1PE  C12  H121  single  0.970  0.020  1.090
 1PE  C12  H122  single  0.970  0.020  1.090
 1PE  C22  OH3   single  1.405  0.020  1.405
 1PE  C22  H221  single  0.970  0.020  1.090
 1PE  C22  H222  single  0.970  0.020  1.090
 1PE  OH3  C23   single  1.404  0.020  1.404
 1PE  C13  C23   single  1.507  0.020  1.507
 1PE  C13  OH4   single  1.405  0.020  1.405
 1PE  C13  H131  single  0.970  0.020  1.090
 1PE  C13  H132  single  0.970  0.020  1.090
 1PE  C23  H231  single  0.970  0.020  1.090
 1PE  C23  H232  single  0.970  0.020  1.090
 1PE  OH4  C24   single  1.405  0.020  1.405
 1PE  C14  C24   single  1.506  0.020  1.506
 1PE  C14  OH5   single  1.405  0.020  1.405
 1PE  C14  H141  single  0.970  0.020  1.090
 1PE  C14  H142  single  0.970  0.020  1.090
 1PE  C24  H241  single  0.970  0.020  1.090
 1PE  C24  H242  single  0.970  0.020  1.090
 1PE  OH5  C25   single  1.405  0.020  1.405
 1PE  C15  C25   single  1.507  0.020  1.507
 1PE  C15  OH6   single  1.404  0.020  1.404
 1PE  C15  H151  single  0.970  0.020  1.090
 1PE  C15  H152  single  0.970  0.020  1.090
 1PE  C25  H251  single  0.970  0.020  1.090
 1PE  C25  H252  single  0.970  0.020  1.090
 1PE  OH6  C26   single  1.405  0.020  1.405
 1PE  C16  C26   single  1.507  0.020  1.507
 1PE  C16  OH7   single  1.409  0.020  1.409
 1PE  C16  H161  single  0.970  0.020  1.090
 1PE  C16  H162  single  0.970  0.020  1.090
 1PE  C26  H261  single  0.970  0.020  1.090
 1PE  C26  H262  single  0.970  0.020  1.090
 1PE  OH7  HO7   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
 1PE  HO2   OH2  C12   108.03  3.000
 1PE  H122  C12  H121  106.80  3.000
 1PE  H122  C12  C22   107.20  3.000
 1PE  H121  C12  C22   109.34  3.000
 1PE  H122  C12  OH2   111.94  3.000
 1PE  H121  C12  OH2   111.82  3.000
 1PE  C22   C12  OH2   109.59  3.000
 1PE  H222  C22  H221  106.74  3.000
 1PE  H222  C22  OH3   110.86  3.000
 1PE  H221  C22  OH3   111.01  3.000
 1PE  H222  C22  C12   109.92  3.000
 1PE  H221  C22  C12   108.15  3.000
 1PE  OH3   C22  C12   110.08  3.000
 1PE  C23   OH3  C22   112.56  3.000
 1PE  H132  C13  H131  106.72  3.000
 1PE  H132  C13  OH4   110.90  3.000
 1PE  H131  C13  OH4   111.08  3.000
 1PE  H132  C13  C23   109.97  3.000
 1PE  H131  C13  C23   108.08  3.000
 1PE  OH4   C13  C23   110.00  3.000
 1PE  H232  C23  H231  106.71  3.000
 1PE  H232  C23  C13   107.95  3.000
 1PE  H231  C23  C13   110.02  3.000
 1PE  H232  C23  OH3   111.18  3.000
 1PE  H231  C23  OH3   110.99  3.000
 1PE  C13   C23  OH3   109.90  3.000
 1PE  C24   OH4  C13   112.42  3.000
 1PE  H142  C14  H141  106.70  3.000
 1PE  H142  C14  OH5   110.96  3.000
 1PE  H141  C14  OH5   111.07  3.000
 1PE  H142  C14  C24   109.99  3.000
 1PE  H141  C14  C24   107.97  3.000
 1PE  OH5   C14  C24   110.06  3.000
 1PE  H242  C24  H241  106.72  3.000
 1PE  H242  C24  C14   107.96  3.000
 1PE  H241  C24  C14   110.01  3.000
 1PE  H242  C24  OH4   111.06  3.000
 1PE  H241  C24  OH4   110.97  3.000
 1PE  C14   C24  OH4   110.02  3.000
 1PE  C25   OH5  C14   112.38  3.000
 1PE  H152  C15  H151  106.71  3.000
 1PE  H152  C15  OH6   110.97  3.000
 1PE  H151  C15  OH6   111.18  3.000
 1PE  H152  C15  C25   110.04  3.000
 1PE  H151  C15  C25   107.93  3.000
 1PE  OH6   C15  C25   109.92  3.000
 1PE  H252  C25  H251  106.71  3.000
 1PE  H252  C25  C15   108.07  3.000
 1PE  H251  C25  C15   109.96  3.000
 1PE  H252  C25  OH5   111.09  3.000
 1PE  H251  C25  OH5   110.88  3.000
 1PE  C15   C25  OH5   110.04  3.000
 1PE  C26   OH6  C15   112.53  3.000
 1PE  H162  C16  H161  106.81  3.000
 1PE  H162  C16  OH7   111.81  3.000
 1PE  H161  C16  OH7   111.93  3.000
 1PE  H162  C16  C26   109.33  3.000
 1PE  H161  C16  C26   107.24  3.000
 1PE  OH7   C16  C26   109.57  3.000
 1PE  H262  C26  H261  106.72  3.000
 1PE  H262  C26  C16   108.15  3.000
 1PE  H261  C26  C16   109.95  3.000
 1PE  H262  C26  OH6   111.03  3.000
 1PE  H261  C26  OH6   110.83  3.000
 1PE  C16   C26  OH6   110.07  3.000
 1PE  HO7   OH7  C16   108.05  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
 1PE  Var_01  OH3  C22  C12  OH2   65.36  30.0  3
 1PE  Var_02  C13  C23  OH3  C22  179.08  30.0  3
 1PE  Var_03  OH4  C13  C23  OH3   65.23  30.0  2
 1PE  Var_04  C14  C24  OH4  C13  177.68  30.0  3
 1PE  Var_05  OH5  C14  C24  OH4   65.42  30.0  1
 1PE  Var_06  C15  C25  OH5  C14  178.95  30.0  3
 1PE  Var_07  OH6  C15  C25  OH5   65.36  30.0  1
 1PE  Var_08  C16  C26  OH6  C15  178.39  30.0  3
 1PE  Var_09  OH7  C16  C26  OH6   65.27  30.0  1

