# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 04:04:50 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-[2-(2-octoxyethoxy)ethoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCOCCOCCOCCO
#
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
 QLB  QLB  2-[2-(2-octoxyethoxy)ethoxy]ethanol  ligand  48  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QLB
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
 QLB  C10   C  CH2   0  -0.417  24.0103  26.0638  -62.3509
 QLB  C13   C  CH2   0  -0.211  23.3483  21.8186  -58.4089
 QLB  C15   C  CH2   0  -0.164  21.6997  20.5948  -61.4348
 QLB  C17   C  CH2   0  -0.158  18.6055  20.1551  -63.3281
 QLB  O01   O  O2    0  -0.492  24.6399  21.7181  -57.8603
 QLB  O02   O  O2    0  -0.491  21.9471  21.2711  -60.2296
 QLB  O03   O  O2    0  -0.487  19.9584  20.0807  -62.9531
 QLB  O04   O  OH1   0  -0.667  19.0622  20.0847  -65.6655
 QLB  C05   C  CH2   0  -0.419  25.6178  26.1616  -58.7944
 QLB  C06   C  CH2   0  -0.422  25.0929  25.5809  -60.1016
 QLB  C07   C  CH2   0  -0.441  26.2705  25.1540  -57.8492
 QLB  C08   C  CH2   0  -0.399  24.5601  26.6437  -61.0537
 QLB  C09   C  CH2   0  -0.466  25.3540  24.0119  -57.3944
 QLB  C11   C  CH2   0  -0.177  25.5235  22.7542  -58.2386
 QLB  C12   C  CH3   0  -0.659  23.4834  27.1301  -63.3011
 QLB  C14   C  CH2   0  -0.151  23.2696  21.1454  -59.7722
 QLB  C16   C  CH2   0  -0.164  20.2286  20.7697  -61.7614
 QLB  C18   C  CH2   0  -0.184  18.3872  19.4177  -64.6242
 QLB  H102  H  HCH2  0   0.209  23.2123  25.3520  -62.1182
 QLB  H101  H  HCH2  0   0.209  24.7950  25.4846  -62.8476
 QLB  H131  H  HCH2  0   0.210  23.0184  22.8617  -58.4941
 QLB  H132  H  HCH2  0   0.231  22.6604  21.3205  -57.7207
 QLB  H152  H  HCH2  0   0.203  21.9376  19.5258  -61.3430
 QLB  H151  H  HCH2  0   0.203  22.3186  20.9960  -62.2497
 QLB  H171  H  HCH2  0   0.202  18.2847  21.2016  -63.4353
 QLB  H172  H  HCH2  0   0.203  17.9609  19.7026  -62.5615
 QLB  H041  H  HOH1  0   0.452  18.9217  19.5909  -66.4781
 QLB  H051  H  HCH2  0   0.214  26.3473  26.9460  -59.0213
 QLB  H052  H  HCH2  0   0.209  24.7941  26.6588  -58.2704
 QLB  H062  H  HCH2  0   0.213  24.2945  24.8599  -59.8961
 QLB  H061  H  HCH2  0   0.205  25.8903  25.0161  -60.5980
 QLB  H072  H  HCH2  0   0.215  27.1682  24.7410  -58.3235
 QLB  H071  H  HCH2  0   0.231  26.6282  25.6981  -56.9724
 QLB  H081  H  HCH2  0   0.206  25.3583  27.3582  -61.2831
 QLB  H082  H  HCH2  0   0.205  23.7740  27.2204  -60.5530
 QLB  H091  H  HCH2  0   0.231  25.5667  23.7522  -56.3544
 QLB  H092  H  HCH2  0   0.225  24.3117  24.3470  -57.4180
 QLB  H112  H  HCH2  0   0.226  26.5363  22.3660  -58.1000
 QLB  H111  H  HCH2  0   0.209  25.4257  22.9862  -59.3057
 QLB  H123  H  HCH3  0   0.224  23.0969  26.6928  -64.2222
 QLB  H122  H  HCH3  0   0.214  22.6748  27.7020  -62.8421
 QLB  H121  H  HCH3  0   0.214  24.2694  27.8364  -63.5744
 QLB  H142  H  HCH2  0   0.201  23.5574  20.0889  -59.6791
 QLB  H141  H  HCH2  0   0.201  23.9741  21.6101  -60.4773
 QLB  H162  H  HCH2  0   0.203  19.9922  21.8388  -61.8603
 QLB  H161  H  HCH2  0   0.201  19.6194  20.3804  -60.9328
 QLB  H182  H  HCH2  0   0.200  17.3040  19.3777  -64.7971
 QLB  H181  H  HCH2  0   0.200  18.7287  18.3802  -64.5130

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
 QLB  O04  C18   single  1.409  0.020  1.409
 QLB  C18  C17   single  1.507  0.020  1.507
 QLB  C17  O03   single  1.406  0.020  1.406
 QLB  O03  C16   single  1.403  0.020  1.403
 QLB  C16  C15   single  1.517  0.020  1.517
 QLB  C12  C10   single  1.522  0.020  1.522
 QLB  C10  C08   single  1.524  0.020  1.524
 QLB  C15  O02   single  1.404  0.020  1.404
 QLB  C08  C06   single  1.523  0.020  1.523
 QLB  O02  C14   single  1.405  0.020  1.405
 QLB  C06  C05   single  1.524  0.020  1.524
 QLB  C14  C13   single  1.522  0.020  1.522
 QLB  C05  C07   single  1.528  0.020  1.528
 QLB  C07  C09   single  1.533  0.020  1.533
 QLB  C13  O01   single  1.407  0.020  1.407
 QLB  C11  O01   single  1.413  0.020  1.413
 QLB  C11  C09   single  1.524  0.020  1.524
 QLB  C10  H102  single  0.970  0.020  1.090
 QLB  C10  H101  single  0.970  0.020  1.090
 QLB  C13  H131  single  0.970  0.020  1.090
 QLB  C13  H132  single  0.970  0.020  1.090
 QLB  C15  H152  single  0.970  0.020  1.090
 QLB  C15  H151  single  0.970  0.020  1.090
 QLB  C17  H171  single  0.970  0.020  1.090
 QLB  C17  H172  single  0.970  0.020  1.090
 QLB  O04  H041  single  0.850  0.020  0.980
 QLB  C05  H051  single  0.970  0.020  1.090
 QLB  C05  H052  single  0.970  0.020  1.090
 QLB  C06  H062  single  0.970  0.020  1.090
 QLB  C06  H061  single  0.970  0.020  1.090
 QLB  C07  H072  single  0.970  0.020  1.090
 QLB  C07  H071  single  0.970  0.020  1.090
 QLB  C08  H081  single  0.970  0.020  1.090
 QLB  C08  H082  single  0.970  0.020  1.090
 QLB  C09  H091  single  0.970  0.020  1.090
 QLB  C09  H092  single  0.970  0.020  1.090
 QLB  C11  H112  single  0.970  0.020  1.090
 QLB  C11  H111  single  0.970  0.020  1.090
 QLB  C12  H123  single  0.970  0.020  1.090
 QLB  C12  H122  single  0.970  0.020  1.090
 QLB  C12  H121  single  0.970  0.020  1.090
 QLB  C14  H142  single  0.970  0.020  1.090
 QLB  C14  H141  single  0.970  0.020  1.090
 QLB  C16  H162  single  0.970  0.020  1.090
 QLB  C16  H161  single  0.970  0.020  1.090
 QLB  C18  H182  single  0.970  0.020  1.090
 QLB  C18  H181  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
 QLB  H101  C10  H102  105.96  3.000
 QLB  H101  C10  C12   109.60  3.000
 QLB  H102  C10  C12   109.63  3.000
 QLB  H101  C10  C08   109.22  3.000
 QLB  H102  C10  C08   109.25  3.000
 QLB  C12   C10  C08   112.94  3.000
 QLB  H132  C13  H131  107.03  3.000
 QLB  H132  C13  C14   109.25  3.000
 QLB  H131  C13  C14   109.59  3.000
 QLB  H132  C13  O01   107.44  3.000
 QLB  H131  C13  O01   111.97  3.000
 QLB  C14   C13  O01   111.41  3.000
 QLB  H151  C15  H152  107.16  3.000
 QLB  H151  C15  C16   110.14  3.000
 QLB  H152  C15  C16   109.88  3.000
 QLB  H151  C15  O02   111.19  3.000
 QLB  H152  C15  O02   111.02  3.000
 QLB  C16   C15  O02   107.47  3.000
 QLB  H172  C17  H171  106.78  3.000
 QLB  H172  C17  C18   108.26  3.000
 QLB  H171  C17  C18   109.85  3.000
 QLB  H172  C17  O03   110.89  3.000
 QLB  H171  C17  O03   110.92  3.000
 QLB  C18   C17  O03   110.05  3.000
 QLB  C11   O01  C13   114.66  3.000
 QLB  C14   O02  C15   113.72  3.000
 QLB  C16   O03  C17   112.70  3.000
 QLB  H041  O04  C18   108.16  3.000
 QLB  H052  C05  H051  105.96  3.000
 QLB  H052  C05  C07   108.94  3.000
 QLB  H051  C05  C07   108.42  3.000
 QLB  H052  C05  C06   108.93  3.000
 QLB  H051  C05  C06   108.95  3.000
 QLB  C07   C05  C06   115.25  3.000
 QLB  H061  C06  H062  106.03  3.000
 QLB  H061  C06  C08   109.33  3.000
 QLB  H062  C06  C08   108.76  3.000
 QLB  H061  C06  C05   109.54  3.000
 QLB  H062  C06  C05   109.94  3.000
 QLB  C08   C06  C05   113.00  3.000
 QLB  H071  C07  H072  105.48  3.000
 QLB  H071  C07  C09   109.19  3.000
 QLB  H072  C07  C09   109.71  3.000
 QLB  H071  C07  C05   107.94  3.000
 QLB  H072  C07  C05   109.31  3.000
 QLB  C09   C07  C05   114.79  3.000
 QLB  H082  C08  H081  105.97  3.000
 QLB  H082  C08  C06   109.42  3.000
 QLB  H081  C08  C06   109.34  3.000
 QLB  H082  C08  C10   109.30  3.000
 QLB  H081  C08  C10   109.44  3.000
 QLB  C06   C08  C10   113.13  3.000
 QLB  H092  C09  H091  106.16  3.000
 QLB  H092  C09  C11   110.27  3.000
 QLB  H091  C09  C11   108.02  3.000
 QLB  H092  C09  C07   109.55  3.000
 QLB  H091  C09  C07   110.05  3.000
 QLB  C11   C09  C07   112.57  3.000
 QLB  H111  C11  H112  106.32  3.000
 QLB  H111  C11  C09   110.76  3.000
 QLB  H112  C11  C09   109.01  3.000
 QLB  H111  C11  O01   111.09  3.000
 QLB  H112  C11  O01   106.56  3.000
 QLB  C09   C11  O01   112.78  3.000
 QLB  H121  C12  H122  107.44  3.000
 QLB  H121  C12  H123  107.65  3.000
 QLB  H122  C12  H123  107.62  3.000
 QLB  H121  C12  C10   111.12  3.000
 QLB  H122  C12  C10   111.15  3.000
 QLB  H123  C12  C10   111.66  3.000
 QLB  H141  C14  H142  107.03  3.000
 QLB  H141  C14  O02   110.88  3.000
 QLB  H142  C14  O02   111.10  3.000
 QLB  H141  C14  C13   110.74  3.000
 QLB  H142  C14  C13   109.62  3.000
 QLB  O02   C14  C13   107.49  3.000
 QLB  H161  C16  H162  107.03  3.000
 QLB  H161  C16  O03   111.08  3.000
 QLB  H162  C16  O03   111.08  3.000
 QLB  H161  C16  C15   109.53  3.000
 QLB  H162  C16  C15   109.87  3.000
 QLB  O03   C16  C15   108.24  3.000
 QLB  H181  C18  H182  106.77  3.000
 QLB  H181  C18  O04   111.91  3.000
 QLB  H182  C18  O04   111.94  3.000
 QLB  H181  C18  C17   109.29  3.000
 QLB  H182  C18  C17   107.23  3.000
 QLB  O04   C18  C17   109.55  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
 QLB  Var_01  C05   C06  C08  C10  -178.91  30.0  3
 QLB  Var_02  C09   C11  O01  C13    82.69  30.0  1
 QLB  Var_03  O02   C14  C13  O01   178.88  30.0  2
 QLB  Var_04  C07   C09  C11  O01  -177.42  30.0  3
 QLB  Var_05  O03   C16  C15  O02  -179.04  30.0  2
 QLB  Var_06  O04   C18  C17  O03   -66.46  30.0  1
 QLB  Var_07  C11   C09  C07  C05    96.03  30.0  3
 QLB  Var_08  C12   C10  C08  C06  -179.80  30.0  1
 QLB  Var_09  C09   C07  C05  C06   -59.71  30.0  3
 QLB  Var_10  C08   C06  C05  C07  -175.15  30.0  2
 QLB  Var_11  C14   C13  O01  C11    87.60  30.0  1
 QLB  Var_12  C16   C15  O02  C14   177.44  30.0  1
 QLB  Var_13  C18   C17  O03  C16   179.02  30.0  1
 QLB  Var_14  H162  C16  O03  C17   -60.70  30.0  3
 QLB  Var_15  H123  C12  C10  C08   179.91  30.0  3

