# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 05:29:53 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: 3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 CE1  CE1  3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol  ligand  95  37  .  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_CE1
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
 CE1  C1    C  CH3   0  -0.663  -3.1904  -0.9683   18.4785
 CE1  C2    C  CH2   0  -0.419  -3.0320  -0.0491   17.2751
 CE1  C3    C  CH2   0  -0.407  -2.2564  -0.6970   16.1343
 CE1  C4    C  CH2   0  -0.411  -2.0911   0.2141   14.9248
 CE1  C5    C  CH2   0  -0.412  -1.3231  -0.4349   13.7799
 CE1  C6    C  CH2   0  -0.412  -1.1597   0.4811   12.5737
 CE1  C7    C  CH2   0  -0.412  -0.3944  -0.1614   11.4234
 CE1  C8    C  CH2   0  -0.412  -0.2367   0.7635   10.2232
 CE1  C9    C  CH2   0  -0.411   0.5270   0.1328    9.0654
 CE1  C10   C  CH2   0  -0.424   0.6741   1.0731    7.8760
 CE1  C11   C  CH2   0  -0.463   1.4432   0.4590    6.7117
 CE1  C12   C  CH2   0  -0.119   1.5620   1.4324    5.5566
 CE1  O13   O  O2    0  -0.490   2.2958   0.8492    4.5058
 CE1  C14   C  CH2   0  -0.171   2.4605   1.7230    3.4187
 CE1  C15   C  CH2   0  -0.169   3.2867   1.0683    2.3423
 CE1  O16   O  O2    0  -0.486   2.5853  -0.0159    1.7889
 CE1  C17   C  CH2   0  -0.167   3.2814  -0.6273    0.7331
 CE1  C18   C  CH2   0  -0.170   2.4478  -1.7344    0.1406
 CE1  O19   O  O2    0  -0.485   1.2996  -1.1913   -0.4589
 CE1  C20   C  CH2   0  -0.168   0.5366  -2.1485   -1.1470
 CE1  C21   C  CH2   0  -0.171  -0.6657  -1.4869   -1.7696
 CE1  O22   O  O2    0  -0.484  -0.2480  -0.5532   -2.7325
 CE1  C23   C  CH2   0  -0.170  -1.3247   0.0805   -3.3741
 CE1  C24   C  CH2   0  -0.169  -0.8073   1.1271   -4.3267
 CE1  O25   O  O2    0  -0.485  -0.0688   0.5157   -5.3532
 CE1  C26   C  CH2   0  -0.169   0.4481   1.4411   -6.2751
 CE1  C27   C  CH2   0  -0.169   1.2919   0.7253   -7.2977
 CE1  O28   O  O2    0  -0.486   0.4847  -0.1127   -8.0853
 CE1  C29   C  CH2   0  -0.169   1.2224  -0.8205   -9.0486
 CE1  C30   C  CH2   0  -0.170   0.3014  -1.6870   -9.8679
 CE1  O31   O  O2    0  -0.485  -0.5683  -0.8807  -10.6208
 CE1  C32   C  CH2   0  -0.169  -1.4006  -1.6287  -11.4696
 CE1  C33   C  CH2   0  -0.169  -2.2932  -0.7038  -12.2565
 CE1  O34   O  O2    0  -0.485  -1.5162   0.1068  -13.0995
 CE1  C35   C  CH2   0  -0.161  -2.2954   0.9678  -13.8910
 CE1  C36   C  CH2   0  -0.185  -1.4023   1.8594  -14.7158
 CE1  O37   O  OH1   0  -0.672  -0.6699   1.0791  -15.6324
 CE1  H11   H  HCH3  0   0.215  -2.2190  -1.2590   18.8832
 CE1  H12   H  HCH3  0   0.226  -3.7531  -0.4897   19.2806
 CE1  H13   H  HCH3  0   0.215  -3.7194  -1.8835   18.2053
 CE1  H21   H  HCH2  0   0.210  -4.0193   0.2538   16.9125
 CE1  H22   H  HCH2  0   0.210  -2.5255   0.8726   17.5776
 CE1  H31   H  HCH2  0   0.206  -1.2688  -1.0040   16.4965
 CE1  H32   H  HCH2  0   0.205  -2.7658  -1.6183   15.8297
 CE1  H41   H  HCH2  0   0.206  -3.0794   0.5244   14.5671
 CE1  H42   H  HCH2  0   0.206  -1.5780   1.1333   15.2293
 CE1  H51   H  HCH2  0   0.206  -0.3351  -0.7469   14.1364
 CE1  H52   H  HCH2  0   0.206  -1.8377  -1.3525   13.4735
 CE1  H61   H  HCH2  0   0.206  -2.1486   0.7934   12.2198
 CE1  H62   H  HCH2  0   0.206  -0.6456   1.3987   12.8812
 CE1  H71   H  HCH2  0   0.207   0.5953  -0.4735   11.7750
 CE1  H72   H  HCH2  0   0.207  -0.9086  -1.0779   11.1130
 CE1  H81   H  HCH2  0   0.207  -1.2275   1.0755    9.8745
 CE1  H82   H  HCH2  0   0.207   0.2759   1.6800   10.5360
 CE1  H91   H  HCH2  0   0.209   1.5196  -0.1772    9.4099
 CE1  H92   H  HCH2  0   0.209   0.0153  -0.7822    8.7476
 CE1  H101  H  HCH2  0   0.213  -0.3204   1.3794    7.5340
 CE1  H102  H  HCH2  0   0.213   1.1791   1.9896    8.2003
 CE1  H111  H  HCH2  0   0.221   2.4425   0.1644    7.0466
 CE1  H112  H  HCH2  0   0.221   0.9375  -0.4521    6.3773
 CE1  H121  H  HCH2  0   0.192   0.5590   1.7223    5.2093
 CE1  H122  H  HCH2  0   0.191   2.0533   2.3559    5.8986
 CE1  H141  H  HCH2  0   0.203   1.4875   2.0296    3.0081
 CE1  H142  H  HCH2  0   0.205   2.9772   2.6432    3.7265
 CE1  H151  H  HCH2  0   0.206   3.5030   1.8272    1.5774
 CE1  H152  H  HCH2  0   0.204   4.2543   0.7466    2.7544
 CE1  H171  H  HCH2  0   0.203   3.5311   0.1048   -0.0485
 CE1  H172  H  HCH2  0   0.207   4.2303  -1.0601    1.0799
 CE1  H181  H  HCH2  0   0.207   3.0672  -2.2642   -0.5966
 CE1  H182  H  HCH2  0   0.205   2.1826  -2.4660    0.9177
 CE1  H201  H  HCH2  0   0.204   1.1365  -2.6438   -1.9241
 CE1  H202  H  HCH2  0   0.206   0.1791  -2.9379   -0.4712
 CE1  H211  H  HCH2  0   0.207  -1.2911  -2.2702   -2.2203
 CE1  H212  H  HCH2  0   0.205  -1.2754  -1.0030   -0.9928
 CE1  H231  H  HCH2  0   0.205  -1.9469  -0.6486   -3.9132
 CE1  H232  H  HCH2  0   0.207  -1.9807   0.5800   -2.6473
 CE1  H241  H  HCH2  0   0.207  -1.6694   1.6768   -4.7298
 CE1  H242  H  HCH2  0   0.204  -0.1923   1.8567   -3.7801
 CE1  H261  H  HCH2  0   0.205  -0.3595   1.9971   -6.7732
 CE1  H262  H  HCH2  0   0.207   1.0840   2.1850   -5.7747
 CE1  H271  H  HCH2  0   0.207   1.7962   1.4813   -7.9154
 CE1  H272  H  HCH2  0   0.204   2.0813   0.1508   -6.7918
 CE1  H291  H  HCH2  0   0.204   1.7727  -0.1340   -9.7084
 CE1  H292  H  HCH2  0   0.207   1.9703  -1.4710   -8.5735
 CE1  H301  H  HCH2  0   0.207   0.9220  -2.3158  -10.5214
 CE1  H302  H  HCH2  0   0.205  -0.2592  -2.3676   -9.2108
 CE1  H321  H  HCH2  0   0.204  -0.8059  -2.2495  -12.1553
 CE1  H322  H  HCH2  0   0.207  -2.0418  -2.3133  -10.8967
 CE1  H331  H  HCH2  0   0.206  -2.9948  -1.3218  -12.8343
 CE1  H332  H  HCH2  0   0.204  -2.8989  -0.0928  -11.5716
 CE1  H351  H  HCH2  0   0.202  -2.9679   0.3968  -14.5480
 CE1  H352  H  HCH2  0   0.203  -2.9317   1.6100  -13.2661
 CE1  H361  H  HCH2  0   0.202  -2.0480   2.5882  -15.2214
 CE1  H362  H  HCH2  0   0.200  -0.7440   2.4292  -14.0470
 CE1  H37   H  HOH1  0   0.455  -0.1268   1.6705  -16.1608

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
 CE1  C1   C2    single  1.523  0.020  1.523
 CE1  C1   H11   single  0.970  0.020  1.090
 CE1  C1   H12   single  0.970  0.020  1.090
 CE1  C1   H13   single  0.970  0.020  1.090
 CE1  C2   C3    single  1.524  0.020  1.524
 CE1  C2   H21   single  0.970  0.020  1.090
 CE1  C2   H22   single  0.970  0.020  1.090
 CE1  C3   C4    single  1.523  0.020  1.523
 CE1  C3   H31   single  0.970  0.020  1.090
 CE1  C3   H32   single  0.970  0.020  1.090
 CE1  C4   C5    single  1.524  0.020  1.524
 CE1  C4   H41   single  0.970  0.020  1.090
 CE1  C4   H42   single  0.970  0.020  1.090
 CE1  C5   C6    single  1.523  0.020  1.523
 CE1  C5   H51   single  0.970  0.020  1.090
 CE1  C5   H52   single  0.970  0.020  1.090
 CE1  C6   C7    single  1.524  0.020  1.524
 CE1  C6   H61   single  0.970  0.020  1.090
 CE1  C6   H62   single  0.970  0.020  1.090
 CE1  C7   C8    single  1.523  0.020  1.523
 CE1  C7   H71   single  0.970  0.020  1.090
 CE1  C7   H72   single  0.970  0.020  1.090
 CE1  C8   C9    single  1.524  0.020  1.524
 CE1  C8   H81   single  0.970  0.020  1.090
 CE1  C8   H82   single  0.970  0.020  1.090
 CE1  C9   C10   single  1.523  0.020  1.523
 CE1  C9   H91   single  0.970  0.020  1.090
 CE1  C9   H92   single  0.970  0.020  1.090
 CE1  C10  C11   single  1.525  0.020  1.525
 CE1  C10  H101  single  0.970  0.020  1.090
 CE1  C10  H102  single  0.970  0.020  1.090
 CE1  C11  C12   single  1.515  0.020  1.515
 CE1  C11  H111  single  0.970  0.020  1.090
 CE1  C11  H112  single  0.970  0.020  1.090
 CE1  C12  O13   single  1.408  0.020  1.408
 CE1  C12  H121  single  0.970  0.020  1.090
 CE1  C12  H122  single  0.970  0.020  1.090
 CE1  O13  C14   single  1.404  0.020  1.404
 CE1  C14  C15   single  1.507  0.020  1.507
 CE1  C14  H141  single  0.970  0.020  1.090
 CE1  C14  H142  single  0.970  0.020  1.090
 CE1  C15  O16   single  1.405  0.020  1.405
 CE1  C15  H151  single  0.970  0.020  1.090
 CE1  C15  H152  single  0.970  0.020  1.090
 CE1  O16  C17   single  1.405  0.020  1.405
 CE1  C17  C18   single  1.507  0.020  1.507
 CE1  C17  H171  single  0.970  0.020  1.090
 CE1  C17  H172  single  0.970  0.020  1.090
 CE1  C18  O19   single  1.404  0.020  1.404
 CE1  C18  H181  single  0.970  0.020  1.090
 CE1  C18  H182  single  0.970  0.020  1.090
 CE1  O19  C20   single  1.404  0.020  1.404
 CE1  C20  C21   single  1.507  0.020  1.507
 CE1  C20  H201  single  0.970  0.020  1.090
 CE1  C20  H202  single  0.970  0.020  1.090
 CE1  C21  O22   single  1.405  0.020  1.405
 CE1  C21  H211  single  0.970  0.020  1.090
 CE1  C21  H212  single  0.970  0.020  1.090
 CE1  O22  C23   single  1.405  0.020  1.405
 CE1  C23  C24   single  1.507  0.020  1.507
 CE1  C23  H231  single  0.970  0.020  1.090
 CE1  C23  H232  single  0.970  0.020  1.090
 CE1  C24  O25   single  1.405  0.020  1.405
 CE1  C24  H241  single  0.970  0.020  1.090
 CE1  C24  H242  single  0.970  0.020  1.090
 CE1  O25  C26   single  1.405  0.020  1.405
 CE1  C26  C27   single  1.507  0.020  1.507
 CE1  C26  H261  single  0.970  0.020  1.090
 CE1  C26  H262  single  0.970  0.020  1.090
 CE1  C27  O28   single  1.405  0.020  1.405
 CE1  C27  H271  single  0.970  0.020  1.090
 CE1  C27  H272  single  0.970  0.020  1.090
 CE1  O28  C29   single  1.405  0.020  1.405
 CE1  C29  C30   single  1.507  0.020  1.507
 CE1  C29  H291  single  0.970  0.020  1.090
 CE1  C29  H292  single  0.970  0.020  1.090
 CE1  C30  O31   single  1.405  0.020  1.405
 CE1  C30  H301  single  0.970  0.020  1.090
 CE1  C30  H302  single  0.970  0.020  1.090
 CE1  O31  C32   single  1.404  0.020  1.404
 CE1  C32  C33   single  1.507  0.020  1.507
 CE1  C32  H321  single  0.970  0.020  1.090
 CE1  C32  H322  single  0.970  0.020  1.090
 CE1  C33  O34   single  1.404  0.020  1.404
 CE1  C33  H331  single  0.970  0.020  1.090
 CE1  C33  H332  single  0.970  0.020  1.090
 CE1  O34  C35   single  1.405  0.020  1.405
 CE1  C35  C36   single  1.508  0.020  1.508
 CE1  C35  H351  single  0.970  0.020  1.090
 CE1  C35  H352  single  0.970  0.020  1.090
 CE1  C36  O37   single  1.409  0.020  1.409
 CE1  C36  H361  single  0.970  0.020  1.090
 CE1  C36  H362  single  0.970  0.020  1.090
 CE1  O37  H37   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
 CE1  H13   C1   H12   107.57  3.000
 CE1  H13   C1   H11   107.50  3.000
 CE1  H12   C1   H11   107.65  3.000
 CE1  H13   C1   C2    111.02  3.000
 CE1  H12   C1   C2    111.72  3.000
 CE1  H11   C1   C2    111.18  3.000
 CE1  H22   C2   H21   106.02  3.000
 CE1  H22   C2   C3    109.23  3.000
 CE1  H21   C2   C3    109.19  3.000
 CE1  H22   C2   C1    109.77  3.000
 CE1  H21   C2   C1    109.58  3.000
 CE1  C3    C2   C1    112.82  3.000
 CE1  H32   C3   H31   105.98  3.000
 CE1  H32   C3   C4    109.42  3.000
 CE1  H31   C3   C4    109.40  3.000
 CE1  H32   C3   C2    109.20  3.000
 CE1  H31   C3   C2    109.29  3.000
 CE1  C4    C3   C2    113.28  3.000
 CE1  H42   C4   H41   105.99  3.000
 CE1  H42   C4   C5    109.27  3.000
 CE1  H41   C4   C5    109.26  3.000
 CE1  H42   C4   C3    109.39  3.000
 CE1  H41   C4   C3    109.31  3.000
 CE1  C5    C4   C3    113.36  3.000
 CE1  H52   C5   H51   106.02  3.000
 CE1  H52   C5   C6    109.42  3.000
 CE1  H51   C5   C6    109.39  3.000
 CE1  H52   C5   C4    109.27  3.000
 CE1  H51   C5   C4    109.35  3.000
 CE1  C6    C5   C4    113.13  3.000
 CE1  H62   C6   H61   105.98  3.000
 CE1  H62   C6   C7    109.23  3.000
 CE1  H61   C6   C7    109.24  3.000
 CE1  H62   C6   C5    109.37  3.000
 CE1  H61   C6   C5    109.29  3.000
 CE1  C7    C6   C5    113.46  3.000
 CE1  H72   C7   H71   106.05  3.000
 CE1  H72   C7   C8    109.47  3.000
 CE1  H71   C7   C8    109.41  3.000
 CE1  H72   C7   C6    109.32  3.000
 CE1  H71   C7   C6    109.36  3.000
 CE1  C8    C7   C6    113.00  3.000
 CE1  H82   C8   H81   106.01  3.000
 CE1  H82   C8   C9    109.19  3.000
 CE1  H81   C8   C9    109.22  3.000
 CE1  H82   C8   C7    109.35  3.000
 CE1  H81   C8   C7    109.27  3.000
 CE1  C9    C8   C7    113.53  3.000
 CE1  H92   C9   H91   106.14  3.000
 CE1  H92   C9   C10   109.53  3.000
 CE1  H91   C9   C10   109.44  3.000
 CE1  H92   C9   C8    109.39  3.000
 CE1  H91   C9   C8    109.41  3.000
 CE1  C10   C9   C8    112.72  3.000
 CE1  H102  C10  H101  106.08  3.000
 CE1  H102  C10  C11   109.30  3.000
 CE1  H101  C10  C11   109.40  3.000
 CE1  H102  C10  C9    109.25  3.000
 CE1  H101  C10  C9    109.19  3.000
 CE1  C11   C10  C9    113.35  3.000
 CE1  H112  C11  H111  106.94  3.000
 CE1  H112  C11  C12   109.76  3.000
 CE1  H111  C11  C12   109.55  3.000
 CE1  H112  C11  C10   109.61  3.000
 CE1  H111  C11  C10   109.60  3.000
 CE1  C12   C11  C10   111.28  3.000
 CE1  H122  C12  H121  106.49  3.000
 CE1  H122  C12  O13   110.30  3.000
 CE1  H121  C12  O13   110.40  3.000
 CE1  H122  C12  C11   109.70  3.000
 CE1  H121  C12  C11   109.78  3.000
 CE1  O13   C12  C11   110.10  3.000
 CE1  C14   O13  C12   112.40  3.000
 CE1  H142  C14  H141  106.68  3.000
 CE1  H142  C14  C15   107.82  3.000
 CE1  H141  C14  C15   109.85  3.000
 CE1  H142  C14  O13   111.05  3.000
 CE1  H141  C14  O13   111.02  3.000
 CE1  C15   C14  O13   110.30  3.000
 CE1  H152  C15  H151  106.83  3.000
 CE1  H152  C15  O16   111.17  3.000
 CE1  H151  C15  O16   110.91  3.000
 CE1  H152  C15  C14   109.99  3.000
 CE1  H151  C15  C14   107.77  3.000
 CE1  O16   C15  C14   110.06  3.000
 CE1  C17   O16  C15   112.62  3.000
 CE1  H172  C17  H171  106.88  3.000
 CE1  H172  C17  C18   108.20  3.000
 CE1  H171  C17  C18   109.58  3.000
 CE1  H172  C17  O16   111.23  3.000
 CE1  H171  C17  O16   110.92  3.000
 CE1  C18   C17  O16   109.95  3.000
 CE1  H182  C18  H181  106.80  3.000
 CE1  H182  C18  O19   111.20  3.000
 CE1  H181  C18  O19   111.16  3.000
 CE1  H182  C18  C17   110.14  3.000
 CE1  H181  C18  C17   107.83  3.000
 CE1  O19   C18  C17   109.63  3.000
 CE1  C20   O19  C18   112.94  3.000
 CE1  H202  C20  H201  106.76  3.000
 CE1  H202  C20  C21   108.05  3.000
 CE1  H201  C20  C21   109.94  3.000
 CE1  H202  C20  O19   111.42  3.000
 CE1  H201  C20  O19   110.91  3.000
 CE1  C21   C20  O19   109.68  3.000
 CE1  H212  C21  H211  106.73  3.000
 CE1  H212  C21  O22   110.89  3.000
 CE1  H211  C21  O22   111.22  3.000
 CE1  H212  C21  C20   110.10  3.000
 CE1  H211  C21  C20   108.10  3.000
 CE1  O22   C21  C20   109.74  3.000
 CE1  C23   O22  C21   112.65  3.000
 CE1  H232  C23  H231  106.72  3.000
 CE1  H232  C23  C24   107.90  3.000
 CE1  H231  C23  C24   110.18  3.000
 CE1  H232  C23  O22   111.13  3.000
 CE1  H231  C23  O22   111.01  3.000
 CE1  C24   C23  O22   109.81  3.000
 CE1  H242  C24  H241  106.81  3.000
 CE1  H242  C24  O25   110.98  3.000
 CE1  H241  C24  O25   111.23  3.000
 CE1  H242  C24  C23   109.79  3.000
 CE1  H241  C24  C23   108.05  3.000
 CE1  O25   C24  C23   109.89  3.000
 CE1  C26   O25  C24   112.72  3.000
 CE1  H262  C26  H261  106.79  3.000
 CE1  H262  C26  C27   107.85  3.000
 CE1  H261  C26  C27   110.12  3.000
 CE1  H262  C26  O25   111.10  3.000
 CE1  H261  C26  O25   111.10  3.000
 CE1  C27   C26  O25   109.78  3.000
 CE1  H272  C27  H271  106.77  3.000
 CE1  H272  C27  O28   111.02  3.000
 CE1  H271  C27  O28   111.04  3.000
 CE1  H272  C27  C26   109.75  3.000
 CE1  H271  C27  C26   108.16  3.000
 CE1  O28   C27  C26   110.01  3.000
 CE1  C29   O28  C27   112.53  3.000
 CE1  H292  C29  H291  106.76  3.000
 CE1  H292  C29  C30   108.09  3.000
 CE1  H291  C29  C30   109.79  3.000
 CE1  H292  C29  O28   111.05  3.000
 CE1  H291  C29  O28   111.08  3.000
 CE1  C30   C29  O28   109.97  3.000
 CE1  H302  C30  H301  106.81  3.000
 CE1  H302  C30  O31   111.09  3.000
 CE1  H301  C30  O31   111.06  3.000
 CE1  H302  C30  C29   110.04  3.000
 CE1  H301  C30  C29   107.89  3.000
 CE1  O31   C30  C29   109.87  3.000
 CE1  C32   O31  C30   112.65  3.000
 CE1  H322  C32  H321  106.79  3.000
 CE1  H322  C32  C33   107.99  3.000
 CE1  H321  C32  C33   109.95  3.000
 CE1  H322  C32  O31   111.24  3.000
 CE1  H321  C32  O31   110.92  3.000
 CE1  C33   C32  O31   109.86  3.000
 CE1  H332  C33  H331  106.76  3.000
 CE1  H332  C33  O34   110.97  3.000
 CE1  H331  C33  O34   111.24  3.000
 CE1  H332  C33  C32   110.00  3.000
 CE1  H331  C33  C32   107.91  3.000
 CE1  O34   C33  C32   109.87  3.000
 CE1  C35   O34  C33   112.64  3.000
 CE1  H352  C35  H351  106.80  3.000
 CE1  H352  C35  C36   107.97  3.000
 CE1  H351  C35  C36   110.03  3.000
 CE1  H352  C35  O34   111.03  3.000
 CE1  H351  C35  O34   110.93  3.000
 CE1  C36   C35  O34   110.00  3.000
 CE1  H362  C36  H361  106.79  3.000
 CE1  H362  C36  O37   111.84  3.000
 CE1  H361  C36  O37   111.96  3.000
 CE1  H362  C36  C35   109.20  3.000
 CE1  H361  C36  C35   107.23  3.000
 CE1  O37   C36  C35   109.66  3.000
 CE1  H37   O37  C36   108.10  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
 CE1  Var_01  C4   C3   C2   C1   -179.97  30.0  3
 CE1  Var_02  C5   C4   C3   C2   -179.66  30.0  3
 CE1  Var_03  C6   C5   C4   C3   -179.94  30.0  3
 CE1  Var_04  C7   C6   C5   C4   -179.91  30.0  3
 CE1  Var_05  C8   C7   C6   C5   -179.99  30.0  3
 CE1  Var_06  C9   C8   C7   C6   -180.00  30.0  3
 CE1  Var_07  C10  C9   C8   C7   -179.99  30.0  3
 CE1  Var_08  C11  C10  C9   C8    179.68  30.0  3
 CE1  Var_09  C12  C11  C10  C9   -179.98  30.0  3
 CE1  Var_10  O13  C12  C11  C10   178.96  30.0  3
 CE1  Var_11  C15  C14  O13  C12   178.23  30.0  3
 CE1  Var_12  O16  C15  C14  O13    66.39  30.0  3
 CE1  Var_13  C18  C17  O16  C15  -177.18  30.0  3
 CE1  Var_14  O19  C18  C17  O16    65.50  30.0  3
 CE1  Var_15  C21  C20  O19  C18  -179.48  30.0  3
 CE1  Var_16  O22  C21  C20  O19    63.71  30.0  3
 CE1  Var_17  C24  C23  O22  C21   176.42  30.0  3
 CE1  Var_18  O25  C24  C23  O22    64.49  30.0  3
 CE1  Var_19  C27  C26  O25  C24   176.72  30.0  3
 CE1  Var_20  O28  C27  C26  O25    66.52  30.0  3
 CE1  Var_21  C30  C29  O28  C27  -179.39  30.0  3
 CE1  Var_22  O31  C30  C29  O28    65.76  30.0  3
 CE1  Var_23  C33  C32  O31  C30  -179.35  30.0  3
 CE1  Var_24  O34  C33  C32  O31    63.98  30.0  3
 CE1  Var_25  C36  C35  O34  C33   176.97  30.0  3
 CE1  Var_26  O37  C36  C35  O34    64.85  30.0  3
 CE1  Var_27  H11  C1   C2   C3     60.09  30.0  3

