# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 09:54:05 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 3,6,9,12,15-pentaoxapentacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOCCOCCOCCOCCOCCO
#
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
 CXE  CXE  3,6,9,12,15-pentaoxapentacosan-1-ol  ligand  68  26  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CXE
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
 CXE  C1    C  CH3   0  -0.662   -2.0871   0.6044  -18.5760
 CXE  C2    C  CH2   0  -0.419   -2.5694   0.8942  -17.1612
 CXE  C3    C  CH2   0  -0.406   -3.1359  -0.3380  -16.4662
 CXE  C4    C  CH2   0  -0.411   -3.6245  -0.0613  -15.0497
 CXE  C5    C  CH2   0  -0.411   -4.1856  -1.2956  -14.3547
 CXE  C6    C  CH2   0  -0.411   -4.6869  -1.0146  -12.9435
 CXE  C7    C  CH2   0  -0.414   -5.2233  -2.2537  -12.2387
 CXE  C8    C  CH2   0  -0.432   -5.7705  -1.9573  -10.8471
 CXE  C9    C  CH2   0  -0.474   -6.2824  -3.2004  -10.1305
 CXE  C10   C  CH2   0  -0.116   -6.8820  -2.8733   -8.7774
 CXE  O11   O  O2    0  -0.486   -7.3616  -4.0554   -8.1859
 CXE  C12   C  CH2   0  -0.169   -7.9818  -3.8473   -6.9437
 CXE  C13   C  CH2   0  -0.168   -8.5243  -5.1584   -6.4333
 CXE  O14   O  O2    0  -0.481   -9.5343  -5.6057   -7.2994
 CXE  C15   C  CH2   0  -0.168  -10.0373  -6.8730   -6.9670
 CXE  C16   C  CH2   0  -0.167  -11.0792  -7.2729   -7.9810
 CXE  O17   O  O2    0  -0.482  -10.4730  -7.4199   -9.2392
 CXE  C18   C  CH2   0  -0.167  -11.3946  -7.6019  -10.2818
 CXE  C19   C  CH2   0  -0.170  -10.6656  -7.6490  -11.6008
 CXE  O20   O  O2    0  -0.480  -10.0419  -6.4127  -11.8361
 CXE  C21   C  CH2   0  -0.167   -9.3877  -6.3536  -13.0764
 CXE  C22   C  CH2   0  -0.178   -8.6662  -5.0367  -13.2038
 CXE  O23   O  O2    0  -0.487   -9.5928  -3.9806  -13.2344
 CXE  C24   C  CH2   0  -0.180   -8.9856  -2.7123  -13.2610
 CXE  C25   C  CH2   0  -0.194  -10.0670  -1.6568  -13.2426
 CXE  O26   O  OH1   0  -0.665  -10.8328  -1.6765  -12.0604
 CXE  H011  H  HCH3  0   0.215   -2.8967   0.2110  -19.1941
 CXE  H012  H  HCH3  0   0.216   -1.2847  -0.1357  -18.5762
 CXE  H013  H  HCH3  0   0.225   -1.7067   1.5023  -19.0643
 CXE  H021  H  HCH2  0   0.210   -1.7438   1.2966  -16.5659
 CXE  H022  H  HCH2  0   0.210   -3.3334   1.6776  -17.1889
 CXE  H031  H  HCH2  0   0.205   -3.9618  -0.7418  -17.0628
 CXE  H032  H  HCH2  0   0.205   -2.3705  -1.1217  -16.4394
 CXE  H041  H  HCH2  0   0.206   -4.3924   0.7198  -15.0783
 CXE  H042  H  HCH2  0   0.206   -2.7999   0.3457  -14.4537
 CXE  H051  H  HCH2  0   0.206   -5.0047  -1.7091  -14.9540
 CXE  H052  H  HCH2  0   0.207   -3.4144  -2.0730  -14.3176
 CXE  H061  H  HCH2  0   0.207   -5.4730  -0.2523  -12.9856
 CXE  H062  H  HCH2  0   0.209   -3.8759  -0.5821  -12.3471
 CXE  H071  H  HCH2  0   0.213   -4.4303  -3.0057  -12.1660
 CXE  H072  H  HCH2  0   0.204   -6.0116  -2.7050  -12.8524
 CXE  H081  H  HCH2  0   0.210   -6.5795  -1.2220  -10.9295
 CXE  H082  H  HCH2  0   0.222   -4.9903  -1.4819  -10.2431
 CXE  H091  H  HCH2  0   0.221   -7.0411  -3.6936  -10.7473
 CXE  H092  H  HCH2  0   0.226   -5.4662  -3.9188  -10.0064
 CXE  H101  H  HCH2  0   0.190   -7.6974  -2.1443   -8.8997
 CXE  H102  H  HCH2  0   0.192   -6.1267  -2.3938   -8.1366
 CXE  H121  H  HCH2  0   0.204   -7.2721  -3.4503   -6.2041
 CXE  H122  H  HCH2  0   0.202   -8.7964  -3.1132   -7.0270
 CXE  H131  H  HCH2  0   0.205   -8.9080  -5.0055   -5.4146
 CXE  H132  H  HCH2  0   0.203   -7.7118  -5.8958   -6.3591
 CXE  H151  H  HCH2  0   0.204   -9.2325  -7.6218   -6.9383
 CXE  H152  H  HCH2  0   0.205  -10.5052  -6.8720   -5.9723
 CXE  H161  H  HCH2  0   0.203  -11.8741  -6.5140   -8.0146
 CXE  H162  H  HCH2  0   0.206  -11.5478  -8.2099   -7.6488
 CXE  H181  H  HCH2  0   0.204  -11.9553  -8.5404  -10.1660
 CXE  H182  H  HCH2  0   0.204  -12.1349  -6.7890  -10.2964
 CXE  H191  H  HCH2  0   0.206  -11.3995  -7.8818  -12.3853
 CXE  H192  H  HCH2  0   0.204   -9.9310  -8.4673  -11.5988
 CXE  H211  H  HCH2  0   0.207   -8.6420  -7.1553  -13.1740
 CXE  H212  H  HCH2  0   0.206  -10.0988  -6.4780  -13.9061
 CXE  H221  H  HCH2  0   0.211   -8.0631  -5.0584  -14.1221
 CXE  H222  H  HCH2  0   0.208   -7.9648  -4.9191  -12.3656
 CXE  H241  H  HCH2  0   0.200   -8.3232  -2.5812  -12.3915
 CXE  H242  H  HCH2  0   0.203   -8.3631  -2.5848  -14.1590
 CXE  H251  H  HCH2  0   0.203  -10.6963  -1.7650  -14.1359
 CXE  H252  H  HCH2  0   0.227   -9.5908  -0.6766  -13.3041
 CXE  H26   H  HOH1  0   0.445  -11.2157  -2.5550  -11.9726

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
 CXE  C1   C2    single  1.523  0.020  1.523
 CXE  C1   H011  single  0.970  0.020  1.090
 CXE  C1   H012  single  0.970  0.020  1.090
 CXE  C1   H013  single  0.970  0.020  1.090
 CXE  C2   C3    single  1.524  0.020  1.524
 CXE  C2   H021  single  0.970  0.020  1.090
 CXE  C2   H022  single  0.970  0.020  1.090
 CXE  C3   C4    single  1.524  0.020  1.524
 CXE  C3   H031  single  0.970  0.020  1.090
 CXE  C3   H032  single  0.970  0.020  1.090
 CXE  C4   C5    single  1.524  0.020  1.524
 CXE  C4   H041  single  0.970  0.020  1.090
 CXE  C4   H042  single  0.970  0.020  1.090
 CXE  C5   C6    single  1.524  0.020  1.524
 CXE  C5   H051  single  0.970  0.020  1.090
 CXE  C5   H052  single  0.970  0.020  1.090
 CXE  C6   C7    single  1.523  0.020  1.523
 CXE  C6   H061  single  0.970  0.020  1.090
 CXE  C6   H062  single  0.970  0.020  1.090
 CXE  C7   C8    single  1.524  0.020  1.524
 CXE  C7   H071  single  0.970  0.020  1.090
 CXE  C7   H072  single  0.970  0.020  1.090
 CXE  C8   C9    single  1.523  0.020  1.523
 CXE  C8   H081  single  0.970  0.020  1.090
 CXE  C8   H082  single  0.970  0.020  1.090
 CXE  C9   C10   single  1.516  0.020  1.516
 CXE  C9   H091  single  0.970  0.020  1.090
 CXE  C9   H092  single  0.970  0.020  1.090
 CXE  C10  O11   single  1.406  0.020  1.406
 CXE  C10  H101  single  0.970  0.020  1.090
 CXE  C10  H102  single  0.970  0.020  1.090
 CXE  O11  C12   single  1.404  0.020  1.404
 CXE  C12  C13   single  1.508  0.020  1.508
 CXE  C12  H121  single  0.970  0.020  1.090
 CXE  C12  H122  single  0.970  0.020  1.090
 CXE  C13  O14   single  1.404  0.020  1.404
 CXE  C13  H131  single  0.970  0.020  1.090
 CXE  C13  H132  single  0.970  0.020  1.090
 CXE  O14  C15   single  1.403  0.020  1.403
 CXE  C15  C16   single  1.508  0.020  1.508
 CXE  C15  H151  single  0.970  0.020  1.090
 CXE  C15  H152  single  0.970  0.020  1.090
 CXE  C16  O17   single  1.404  0.020  1.404
 CXE  C16  H161  single  0.970  0.020  1.090
 CXE  C16  H162  single  0.970  0.020  1.090
 CXE  O17  C18   single  1.403  0.020  1.403
 CXE  C18  C19   single  1.508  0.020  1.508
 CXE  C18  H181  single  0.970  0.020  1.090
 CXE  C18  H182  single  0.970  0.020  1.090
 CXE  C19  O20   single  1.405  0.020  1.405
 CXE  C19  H191  single  0.970  0.020  1.090
 CXE  C19  H192  single  0.970  0.020  1.090
 CXE  O20  C21   single  1.404  0.020  1.404
 CXE  C21  C22   single  1.507  0.020  1.507
 CXE  C21  H211  single  0.970  0.020  1.090
 CXE  C21  H212  single  0.970  0.020  1.090
 CXE  C22  O23   single  1.405  0.020  1.405
 CXE  C22  H221  single  0.970  0.020  1.090
 CXE  C22  H222  single  0.970  0.020  1.090
 CXE  O23  C24   single  1.406  0.020  1.406
 CXE  C24  C25   single  1.511  0.020  1.511
 CXE  C24  H241  single  0.970  0.020  1.090
 CXE  C24  H242  single  0.970  0.020  1.090
 CXE  C25  O26   single  1.409  0.020  1.409
 CXE  C25  H251  single  0.970  0.020  1.090
 CXE  C25  H252  single  0.970  0.020  1.090
 CXE  O26  H26   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
 CXE  H013  C1   H012  107.56  3.000
 CXE  H013  C1   H011  107.56  3.000
 CXE  H012  C1   H011  107.50  3.000
 CXE  H013  C1   C2    111.70  3.000
 CXE  H012  C1   C2    111.23  3.000
 CXE  H011  C1   C2    111.08  3.000
 CXE  H022  C2   H021  106.09  3.000
 CXE  H022  C2   C3    109.32  3.000
 CXE  H021  C2   C3    109.25  3.000
 CXE  H022  C2   C1    109.50  3.000
 CXE  H021  C2   C1    109.66  3.000
 CXE  C3    C2   C1    112.81  3.000
 CXE  H032  C3   H031  106.03  3.000
 CXE  H032  C3   C4    109.34  3.000
 CXE  H031  C3   C4    109.35  3.000
 CXE  H032  C3   C2    109.26  3.000
 CXE  H031  C3   C2    109.26  3.000
 CXE  C4    C3   C2    113.35  3.000
 CXE  H042  C4   H041  106.07  3.000
 CXE  H042  C4   C5    109.27  3.000
 CXE  H041  C4   C5    109.35  3.000
 CXE  H042  C4   C3    109.37  3.000
 CXE  H041  C4   C3    109.26  3.000
 CXE  C5    C4   C3    113.27  3.000
 CXE  H052  C5   H051  106.07  3.000
 CXE  H052  C5   C6    109.33  3.000
 CXE  H051  C5   C6    109.27  3.000
 CXE  H052  C5   C4    109.34  3.000
 CXE  H051  C5   C4    109.36  3.000
 CXE  C6    C5   C4    113.22  3.000
 CXE  H062  C6   H061  106.09  3.000
 CXE  H062  C6   C7    109.26  3.000
 CXE  H061  C6   C7    109.33  3.000
 CXE  H062  C6   C5    109.48  3.000
 CXE  H061  C6   C5    109.19  3.000
 CXE  C7    C6   C5    113.23  3.000
 CXE  H072  C7   H071  105.97  3.000
 CXE  H072  C7   C8    109.45  3.000
 CXE  H071  C7   C8    109.44  3.000
 CXE  H072  C7   C6    109.21  3.000
 CXE  H071  C7   C6    109.53  3.000
 CXE  C8    C7   C6    113.00  3.000
 CXE  H082  C8   H081  106.02  3.000
 CXE  H082  C8   C9    109.52  3.000
 CXE  H081  C8   C9    109.55  3.000
 CXE  H082  C8   C7    109.40  3.000
 CXE  H081  C8   C7    109.07  3.000
 CXE  C9    C8   C7    113.04  3.000
 CXE  H092  C9   H091  106.55  3.000
 CXE  H092  C9   C10   109.61  3.000
 CXE  H091  C9   C10   109.02  3.000
 CXE  H092  C9   C8    109.78  3.000
 CXE  H091  C9   C8    109.59  3.000
 CXE  C10   C9   C8    112.13  3.000
 CXE  H102  C10  H101  106.53  3.000
 CXE  H102  C10  O11   110.82  3.000
 CXE  H101  C10  O11   110.54  3.000
 CXE  H102  C10  C9    110.02  3.000
 CXE  H101  C10  C9    109.69  3.000
 CXE  O11   C10  C9    109.21  3.000
 CXE  C12   O11  C10   113.47  3.000
 CXE  H122  C12  H121  106.74  3.000
 CXE  H122  C12  C13   109.85  3.000
 CXE  H121  C12  C13   108.57  3.000
 CXE  H122  C12  O11   111.05  3.000
 CXE  H121  C12  O11   111.32  3.000
 CXE  C13   C12  O11   109.24  3.000
 CXE  H132  C13  H131  106.78  3.000
 CXE  H132  C13  O14   111.07  3.000
 CXE  H131  C13  O14   111.40  3.000
 CXE  H132  C13  C12   109.88  3.000
 CXE  H131  C13  C12   108.56  3.000
 CXE  O14   C13  C12   109.10  3.000
 CXE  C15   O14  C13   113.55  3.000
 CXE  H152  C15  H151  106.77  3.000
 CXE  H152  C15  C16   108.34  3.000
 CXE  H151  C15  C16   110.04  3.000
 CXE  H152  C15  O14   111.48  3.000
 CXE  H151  C15  O14   111.02  3.000
 CXE  C16   C15  O14   109.14  3.000
 CXE  H162  C16  H161  106.82  3.000
 CXE  H162  C16  O17   111.45  3.000
 CXE  H161  C16  O17   110.91  3.000
 CXE  H162  C16  C15   108.51  3.000
 CXE  H161  C16  C15   109.69  3.000
 CXE  O17   C16  C15   109.39  3.000
 CXE  C18   O17  C16   113.31  3.000
 CXE  H182  C18  H181  106.80  3.000
 CXE  H182  C18  C19   109.69  3.000
 CXE  H181  C18  C19   108.19  3.000
 CXE  H182  C18  O17   110.86  3.000
 CXE  H181  C18  O17   111.55  3.000
 CXE  C19   C18  O17   109.66  3.000
 CXE  H192  C19  H191  106.84  3.000
 CXE  H192  C19  O20   111.01  3.000
 CXE  H191  C19  O20   111.31  3.000
 CXE  H192  C19  C18   110.16  3.000
 CXE  H191  C19  C18   107.95  3.000
 CXE  O20   C19  C18   109.50  3.000
 CXE  C21   O20  C19   113.09  3.000
 CXE  H212  C21  H211  106.81  3.000
 CXE  H212  C21  C22   110.16  3.000
 CXE  H211  C21  C22   107.76  3.000
 CXE  H212  C21  O20   111.14  3.000
 CXE  H211  C21  O20   111.34  3.000
 CXE  C22   C21  O20   109.55  3.000
 CXE  H222  C22  H221  106.80  3.000
 CXE  H222  C22  O23   110.92  3.000
 CXE  H221  C22  O23   111.01  3.000
 CXE  H222  C22  C21   109.54  3.000
 CXE  H221  C22  C21   108.43  3.000
 CXE  O23   C22  C21   110.05  3.000
 CXE  C24   O23  C22   113.17  3.000
 CXE  H242  C24  H241  106.89  3.000
 CXE  H242  C24  C25   109.51  3.000
 CXE  H241  C24  C25   109.74  3.000
 CXE  H242  C24  O23   111.37  3.000
 CXE  H241  C24  O23   110.62  3.000
 CXE  C25   C24  O23   108.70  3.000
 CXE  H252  C25  H251  107.02  3.000
 CXE  H252  C25  O26   107.29  3.000
 CXE  H251  C25  O26   111.70  3.000
 CXE  H252  C25  C24   108.32  3.000
 CXE  H251  C25  C24   109.35  3.000
 CXE  O26   C25  C24   112.92  3.000
 CXE  H26   O26  C25   107.80  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
 CXE  Var_01  C4    C3   C2   C1   -179.91  30.0  3
 CXE  Var_02  C5    C4   C3   C2   -179.78  30.0  3
 CXE  Var_03  C6    C5   C4   C3   -179.41  30.0  3
 CXE  Var_04  C7    C6   C5   C4   -178.89  30.0  3
 CXE  Var_05  C8    C7   C6   C5   -177.88  30.0  3
 CXE  Var_06  C9    C8   C7   C6   -178.88  30.0  3
 CXE  Var_07  C10   C9   C8   C7   -177.26  30.0  3
 CXE  Var_08  O11   C10  C9   C8    178.62  30.0  3
 CXE  Var_09  C13   C12  O11  C10   176.93  30.0  3
 CXE  Var_10  O14   C13  C12  O11   -64.57  30.0  3
 CXE  Var_11  C16   C15  O14  C13  -178.22  30.0  3
 CXE  Var_12  O17   C16  C15  O14    64.67  30.0  3
 CXE  Var_13  C19   C18  O17  C16   175.88  30.0  3
 CXE  Var_14  O20   C19  C18  O17   -63.68  30.0  3
 CXE  Var_15  C22   C21  O20  C19  -175.95  30.0  3
 CXE  Var_16  O23   C22  C21  O20   -65.21  30.0  3
 CXE  Var_17  C25   C24  O23  C22  -178.00  30.0  3
 CXE  Var_18  O26   C25  C24  O23    63.58  30.0  3
 CXE  Var_19  H011  C1   C2   C3     58.60  30.0  3

