# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.20.1-4487-
#   - file written: Tue Aug 13 09:34:27 2024
#
#   Ligand name: 3,6,9,12-tetraoxatetradecane-1,14-diol
#   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
1PE        1PE '3,6,9,12-tetraoxatetradecane-1,14-diol' ligand 38 16 .
#
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    .      -2.3502    7.4982   -2.5237
1PE         C12    C   CH2    0    .      -2.4438    6.1556   -2.9113
1PE         C22    C   CH2    0    .      -2.6071    5.2783   -1.6720
1PE         OH3    O   O2     0    .      -2.3499    3.9450   -2.0075
1PE         C13    C   CH2    0    .      -2.2115    1.6326   -1.4188
1PE         C23    C   CH2    0    .      -2.5618    3.0456   -0.9574
1PE         OH4    O   O2     0    .      -1.7783    0.8784   -0.3235
1PE         C14    C   CH2    0    .      -0.9775   -1.1668    0.6191
1PE         C24    C   CH2    0    .      -1.4211   -0.4350   -0.6457
1PE         OH5    O   O2     0    .       0.0716   -2.0386    0.3096
1PE         C15    C   CH2    0    .       1.7134   -3.6465    0.9666
1PE         C25    C   CH2    0    .       0.5428   -2.7693    1.4052
1PE         OH6    O   O2     0    .       2.6389   -3.7452    2.0107
1PE         C16    C   CH2    0    .       4.7038   -4.5576    2.8988
1PE         C26    C   CH2    0    .       3.7163   -4.5933    1.7344
1PE         OH7    O   OH1    0    .       5.9282   -5.1005    2.4893
1PE         HO2    H   HOH1   0    .      -2.2702    8.0426   -3.2913
1PE        H121    H   HCH2   0    .      -1.5418    5.8685   -3.4412
1PE        H122    H   HCH2   0    .      -3.3021    6.0260   -3.5618
1PE        H221    H   HCH2   0    .      -3.6210    5.3676   -1.2968
1PE        H222    H   HCH2   0    .      -1.9087    5.5998   -0.9068
1PE        H131    H   HCH2   0    .      -1.4214    1.6799   -2.1606
1PE        H132    H   HCH2   0    .      -3.0889    1.1666   -1.8544
1PE        H231    H   HCH2   0    .      -3.6034    3.0800   -0.6565
1PE        H232    H   HCH2   0    .      -1.9332    3.3175   -0.1161
1PE        H141    H   HCH2   0    .      -1.8113   -1.7326    1.0207
1PE        H142    H   HCH2   0    .      -0.6422   -0.4447    1.3559
1PE        H241    H   HCH2   0    .      -0.6059   -0.4228   -1.3612
1PE        H242    H   HCH2   0    .      -2.2746   -0.9459   -1.0786
1PE        H151    H   HCH2   0    .       1.3484   -4.6359    0.7123
1PE        H152    H   HCH2   0    .       2.1921   -3.2037    0.0997
1PE        H251    H   HCH2   0    .      -0.2539   -3.3962    1.7914
1PE        H252    H   HCH2   0    .       0.8734   -2.0862    2.1803
1PE        H161    H   HCH2   0    .       4.3091   -5.1385    3.7255
1PE        H162    H   HCH2   0    .       4.8516   -3.5309    3.2162
1PE        H261    H   HCH2   0    .       4.2133   -4.2631    0.8285
1PE        H262    H   HCH2   0    .       3.3533   -5.6065    1.5990
1PE         HO7    H   HOH1   0    .       6.5237   -5.1224    3.2219
#
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        1.401 0.020     1.401
1PE   OH2     HO2   single        0.850 0.020     0.980
1PE   C12     C22   single        1.527 0.020     1.527
1PE   C12    H121   single        0.970 0.020     1.090
1PE   C12    H122   single        0.970 0.020     1.090
1PE   C22     OH3   single        1.399 0.020     1.399
1PE   C22    H221   single        0.970 0.020     1.090
1PE   C22    H222   single        0.970 0.020     1.090
1PE   OH3     C23   single        1.399 0.020     1.399
1PE   C13     C23   single        1.527 0.020     1.527
1PE   C13     OH4   single        1.399 0.020     1.399
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        1.399 0.020     1.399
1PE   C14     C24   single        1.527 0.020     1.527
1PE   C14     OH5   single        1.399 0.020     1.399
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        1.399 0.020     1.399
1PE   C15     C25   single        1.527 0.020     1.527
1PE   C15     OH6   single        1.399 0.020     1.399
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        1.399 0.020     1.399
1PE   C16     C26   single        1.527 0.020     1.527
1PE   C16     OH7   single        1.401 0.020     1.401
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         109.47 3.000
1PE  H122     C12    H121         109.47 3.000
1PE  H122     C12     C22         109.47 3.000
1PE  H121     C12     C22         109.47 3.000
1PE  H122     C12     OH2         109.47 3.000
1PE  H121     C12     OH2         109.47 3.000
1PE   C22     C12     OH2         109.47 3.000
1PE  H222     C22    H221         109.47 3.000
1PE  H222     C22     OH3         109.47 3.000
1PE  H221     C22     OH3         109.47 3.000
1PE  H222     C22     C12         109.47 3.000
1PE  H221     C22     C12         109.47 3.000
1PE   OH3     C22     C12         109.47 3.000
1PE   C23     OH3     C22         113.89 3.000
1PE  H132     C13    H131         109.47 3.000
1PE  H132     C13     OH4         109.47 3.000
1PE  H131     C13     OH4         109.47 3.000
1PE  H132     C13     C23         109.47 3.000
1PE  H131     C13     C23         109.47 3.000
1PE   OH4     C13     C23         109.47 3.000
1PE  H232     C23    H231         109.47 3.000
1PE  H232     C23     C13         109.47 3.000
1PE  H231     C23     C13         109.47 3.000
1PE  H232     C23     OH3         109.47 3.000
1PE  H231     C23     OH3         109.47 3.000
1PE   C13     C23     OH3         109.47 3.000
1PE   C24     OH4     C13         113.89 3.000
1PE  H142     C14    H141         109.47 3.000
1PE  H142     C14     OH5         109.47 3.000
1PE  H141     C14     OH5         109.47 3.000
1PE  H142     C14     C24         109.47 3.000
1PE  H141     C14     C24         109.47 3.000
1PE   OH5     C14     C24         109.47 3.000
1PE  H242     C24    H241         109.47 3.000
1PE  H242     C24     C14         109.47 3.000
1PE  H241     C24     C14         109.47 3.000
1PE  H242     C24     OH4         109.47 3.000
1PE  H241     C24     OH4         109.47 3.000
1PE   C14     C24     OH4         109.47 3.000
1PE   C25     OH5     C14         113.89 3.000
1PE  H152     C15    H151         109.47 3.000
1PE  H152     C15     OH6         109.47 3.000
1PE  H151     C15     OH6         109.47 3.000
1PE  H152     C15     C25         109.47 3.000
1PE  H151     C15     C25         109.47 3.000
1PE   OH6     C15     C25         109.47 3.000
1PE  H252     C25    H251         109.47 3.000
1PE  H252     C25     C15         109.47 3.000
1PE  H251     C25     C15         109.47 3.000
1PE  H252     C25     OH5         109.47 3.000
1PE  H251     C25     OH5         109.47 3.000
1PE   C15     C25     OH5         109.47 3.000
1PE   C26     OH6     C15         113.89 3.000
1PE  H162     C16    H161         109.47 3.000
1PE  H162     C16     OH7         109.47 3.000
1PE  H161     C16     OH7         109.47 3.000
1PE  H162     C16     C26         109.47 3.000
1PE  H161     C16     C26         109.47 3.000
1PE   OH7     C16     C26         109.47 3.000
1PE  H262     C26    H261         109.47 3.000
1PE  H262     C26     C16         109.47 3.000
1PE  H261     C26     C16         109.47 3.000
1PE  H262     C26     OH6         109.47 3.000
1PE  H261     C26     OH6         109.47 3.000
1PE   C16     C26     OH6         109.47 3.000
1PE   HO7     OH7     C16         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
1PE Var_01         OH3     C22     C12     OH2        -164.55  30.0 3
1PE Var_02         C13     C23     OH3     C22        -178.27  30.0 3
1PE Var_03         OH4     C13     C23     OH3         150.89  30.0 2
1PE Var_04         C14     C24     OH4     C13        -179.52  30.0 3
1PE Var_05         OH5     C14     C24     OH4        -143.73  30.0 1
1PE Var_06         C15     C25     OH5     C14        -177.98  30.0 3
1PE Var_07         OH6     C15     C25     OH5         145.59  30.0 1
1PE Var_08         C16     C26     OH6     C15         176.43  30.0 3
1PE Var_09         OH7     C16     C26     OH6        -164.15  30.0 2
