# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:02:32 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 26-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
#
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
 EGC  EGC  26-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol  ligand  100  42  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EGC
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
 EGC  O1    O  OH1   0  -0.670  -6.1228   0.2711   0.7187
 EGC  C2    C  CH2   0  -0.201  -4.8431   0.7527   1.0455
 EGC  C3    C  CH2   0  -0.161  -4.0257  -0.1784   1.9136
 EGC  O4    O  O2    0  -0.468  -3.6770  -1.3180   1.1735
 EGC  C5    C  CH2   0  -0.173  -2.8746  -2.2224   1.8830
 EGC  C6    C  CH2   0  -0.171  -2.5151  -3.3723   0.9753
 EGC  O7    O  O2    0  -0.493  -1.6507  -2.9126  -0.0318
 EGC  C8    C  CH2   0  -0.175  -1.7553  -3.5444  -1.2833
 EGC  C9    C  CH2   0  -0.168  -1.5746  -2.5273  -2.3830
 EGC  O10   O  O2    0  -0.452  -2.6090  -1.5852  -2.3129
 EGC  C11   C  CH2   0  -0.166  -2.5960  -0.6731  -3.3740
 EGC  C12   C  CH2   0  -0.159  -3.6981   0.3399  -3.1935
 EGC  C14   C  CH2   0  -0.165  -6.0291   0.5813  -3.1214
 EGC  C15   C  CH2   0  -0.171  -7.3081  -0.2142  -3.0599
 EGC  C17   C  CH2   0  -0.165  -8.4029  -1.8584  -1.7816
 EGC  C18   C  CH2   0  -0.162  -8.7492  -2.1393  -0.3408
 EGC  C20   C  CH2   0  -0.172  -7.7387  -2.6106   1.7152
 EGC  C21   C  CH2   0  -0.182  -6.5339  -3.2529   2.3496
 EGC  C23   C  CH2   0  -0.156  -5.5095  -5.3048   2.8024
 EGC  C24   C  CH2   0  -0.211  -5.6585  -6.7971   2.6036
 EGC  C26   C  CH2   0  -0.167  -4.4661  -7.2798   0.6125
 EGC  C27   C  CH2   0  -0.210  -4.6560  -7.1370  -0.8747
 EGC  C29   C  CR6   0   0.359  -5.2235  -5.4290  -2.4310
 EGC  C30   C  CR16  0  -0.329  -5.2809  -4.0611  -2.7030
 EGC  C31   C  CR16  0  -0.289  -5.5550  -3.6211  -3.9827
 EGC  C32   C  CR6   0   0.167  -5.8056  -4.5037  -5.0385
 EGC  C33   C  CR16  0  -0.313  -5.7528  -5.8586  -4.7427
 EGC  C34   C  CR16  0  -0.369  -5.4538  -6.3283  -3.4656
 EGC  C35   C  CT    0  -0.176  -6.0909  -3.9701  -6.4353
 EGC  C36   C  CH3   0  -0.643  -7.1875  -2.8931  -6.3504
 EGC  C37   C  CH3   0  -0.671  -6.6466  -5.0533  -7.3659
 EGC  C38   C  CH2   0  -0.331  -4.8527  -3.2670  -7.0449
 EGC  C39   C  CT    0  -0.083  -3.4718  -3.9369  -7.2205
 EGC  C40   C  CH3   0  -0.641  -2.6149  -2.9121  -7.9774
 EGC  C41   C  CH3   0  -0.647  -3.5117  -5.2196  -8.0522
 EGC  C42   C  CH3   0  -0.650  -2.7826  -4.2289  -5.8856
 EGC  O13   O  O2    0  -0.458  -4.9445  -0.2944  -3.2623
 EGC  O16   O  O2    0  -0.473  -7.3814  -0.8953  -1.8355
 EGC  O19   O  O2    0  -0.470  -7.6538  -2.7191   0.3173
 EGC  O22   O  O2    0  -0.481  -6.6208  -4.6521   2.2524
 EGC  O25   O  O2    0  -0.485  -5.7162  -7.1635   1.2465
 EGC  O28   O  O2    0  -0.467  -4.9443  -5.7829  -1.1573
 EGC  H1    H  HOH1  0   0.455  -6.0538  -0.4449   0.0776
 EGC  H21   H  HCH2  0   0.201  -4.2633   1.0067   0.1480
 EGC  H22   H  HCH2  0   0.216  -4.9851   1.6827   1.6009
 EGC  H31A  H  HCH2  0   0.193  -4.5960  -0.4494   2.8154
 EGC  H32   H  HCH2  0   0.197  -3.1284   0.3597   2.2553
 EGC  H51   H  HCH2  0   0.215  -1.9609  -1.7348   2.2549
 EGC  H52   H  HCH2  0   0.194  -3.3991  -2.6163   2.7662
 EGC  H61   H  HCH2  0   0.213  -3.4337  -3.7953   0.5465
 EGC  H62   H  HCH2  0   0.200  -2.0460  -4.1636   1.5768
 EGC  H81   H  HCH2  0   0.202  -0.9953  -4.3286  -1.3991
 EGC  H82   H  HCH2  0   0.220  -2.7321  -4.0247  -1.4015
 EGC  H91   H  HCH2  0   0.199  -1.5800  -3.0640  -3.3426
 EGC  H92   H  HCH2  0   0.197  -0.5895  -2.0415  -2.3024
 EGC  H111  H  HCH2  0   0.197  -1.6419  -0.1268  -3.4238
 EGC  H112  H  HCH2  0   0.194  -2.7145  -1.1861  -4.3409
 EGC  H121  H  HCH2  0   0.197  -3.5914   1.1017  -3.9802
 EGC  H122  H  HCH2  0   0.201  -3.5754   0.8592  -2.2314
 EGC  H141  H  HCH2  0   0.201  -5.9329   1.1943  -2.2128
 EGC  H142  H  HCH2  0   0.201  -6.0914   1.2775  -3.9702
 EGC  H151  H  HCH2  0   0.201  -7.3468  -0.9099  -3.9095
 EGC  H152  H  HCH2  0   0.207  -8.1574   0.4743  -3.1761
 EGC  H171  H  HCH2  0   0.203  -9.3175  -1.4993  -2.2732
 EGC  H172  H  HCH2  0   0.210  -8.0953  -2.7778  -2.2985
 EGC  H181  H  HCH2  0   0.203  -9.6273  -2.8007  -0.3127
 EGC  H182  H  HCH2  0   0.197  -9.0461  -1.1979   0.1428
 EGC  H201  H  HCH2  0   0.203  -7.7601  -1.5557   2.0176
 EGC  H202  H  HCH2  0   0.199  -8.6584  -3.0739   2.1021
 EGC  H211  H  HCH2  0   0.194  -6.4879  -2.9374   3.4022
 EGC  H212  H  HCH2  0   0.228  -5.6282  -2.8766   1.8566
 EGC  H231  H  HCH2  0   0.195  -4.5766  -4.9487   2.3409
 EGC  H232  H  HCH2  0   0.203  -5.4169  -5.1059   3.8807
 EGC  H241  H  HCH2  0   0.234  -6.5908  -7.1343   3.0638
 EGC  H242  H  HCH2  0   0.213  -4.8397  -7.3048   3.1293
 EGC  H261  H  HCH2  0   0.209  -3.7509  -6.5248   0.9621
 EGC  H262  H  HCH2  0   0.219  -4.0163  -8.2609   0.8149
 EGC  H271  H  HCH2  0   0.224  -5.4666  -7.7985  -1.2011
 EGC  H272  H  HCH2  0   0.225  -3.7434  -7.4550  -1.3917
 EGC  H30   H  HCR6  0   0.272  -5.1111  -3.3384  -1.9141
 EGC  H31   H  HCR6  0   0.251  -5.5498  -2.5516  -4.1431
 EGC  H33   H  HCR6  0   0.238  -5.9266  -6.5974  -5.5142
 EGC  H34   H  HCR6  0   0.263  -5.4109  -7.3977  -3.3082
 EGC  H361  H  HCH3  0   0.225  -6.8574  -2.0085  -5.8053
 EGC  H362  H  HCH3  0   0.227  -8.0821  -3.2747  -5.8550
 EGC  H363  H  HCH3  0   0.227  -7.4716  -2.5621  -7.3514
 EGC  H371  H  HCH3  0   0.228  -7.6022  -5.4296  -6.9934
 EGC  H372  H  HCH3  0   0.230  -6.8252  -4.6339  -8.3579
 EGC  H373  H  HCH3  0   0.233  -5.9874  -5.9068  -7.4939
 EGC  H381  H  HCH2  0   0.211  -5.1659  -2.9078  -8.0333
 EGC  H382  H  HCH2  0   0.208  -4.6742  -2.3589  -6.4559
 EGC  H401  H  HCH3  0   0.217  -2.5199  -1.9795  -7.4156
 EGC  H402  H  HCH3  0   0.220  -3.0541  -2.6689  -8.9477
 EGC  H403  H  HCH3  0   0.222  -1.6084  -3.2980  -8.1536
 EGC  H411  H  HCH3  0   0.218  -4.0600  -5.0808  -8.9868
 EGC  H412  H  HCH3  0   0.222  -2.4969  -5.5309  -8.3111
 EGC  H413  H  HCH3  0   0.222  -3.9703  -6.0468  -7.5103
 EGC  H421  H  HCH3  0   0.213  -1.7373  -4.5028  -6.0522
 EGC  H422  H  HCH3  0   0.227  -2.7977  -3.3540  -5.2332
 EGC  H423  H  HCH3  0   0.238  -3.2562  -5.0433  -5.3394

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
 EGC  O1   C2    single    1.406  0.020  1.406
 EGC  O1   H1    single    0.850  0.020  0.980
 EGC  C2   C3    single    1.513  0.020  1.513
 EGC  C2   H21   single    0.970  0.020  1.090
 EGC  C2   H22   single    0.970  0.020  1.090
 EGC  C3   O4    single    1.403  0.020  1.403
 EGC  C3   H31A  single    0.970  0.020  1.090
 EGC  C3   H32   single    0.970  0.020  1.090
 EGC  O4   C5    single    1.402  0.020  1.402
 EGC  C5   C6    single    1.508  0.020  1.508
 EGC  C5   H51   single    0.970  0.020  1.090
 EGC  C5   H52   single    0.970  0.020  1.090
 EGC  C6   O7    single    1.405  0.020  1.405
 EGC  C6   H61   single    0.970  0.020  1.090
 EGC  C6   H62   single    0.970  0.020  1.090
 EGC  O7   C8    single    1.406  0.020  1.406
 EGC  C8   C9    single    1.509  0.020  1.509
 EGC  C8   H81   single    0.970  0.020  1.090
 EGC  C8   H82   single    0.970  0.020  1.090
 EGC  C9   O10   single    1.401  0.020  1.401
 EGC  C9   H91   single    0.970  0.020  1.090
 EGC  C9   H92   single    0.970  0.020  1.090
 EGC  O10  C11   single    1.399  0.020  1.399
 EGC  C11  C12   single    1.508  0.020  1.508
 EGC  C11  H111  single    0.970  0.020  1.090
 EGC  C11  H112  single    0.970  0.020  1.090
 EGC  C12  O13   single    1.400  0.020  1.400
 EGC  C12  H121  single    0.970  0.020  1.090
 EGC  C12  H122  single    0.970  0.020  1.090
 EGC  C14  C15   single    1.507  0.020  1.507
 EGC  C14  O13   single    1.401  0.020  1.401
 EGC  C14  H141  single    0.970  0.020  1.090
 EGC  C14  H142  single    0.970  0.020  1.090
 EGC  C15  O16   single    1.403  0.020  1.403
 EGC  C15  H151  single    0.970  0.020  1.090
 EGC  C15  H152  single    0.970  0.020  1.090
 EGC  C17  C18   single    1.508  0.020  1.508
 EGC  C17  O16   single    1.405  0.020  1.405
 EGC  C17  H171  single    0.970  0.020  1.090
 EGC  C17  H172  single    0.970  0.020  1.090
 EGC  C18  O19   single    1.403  0.020  1.403
 EGC  C18  H181  single    0.970  0.020  1.090
 EGC  C18  H182  single    0.970  0.020  1.090
 EGC  C20  C21   single    1.506  0.020  1.506
 EGC  C20  O19   single    1.405  0.020  1.405
 EGC  C20  H201  single    0.970  0.020  1.090
 EGC  C20  H202  single    0.970  0.020  1.090
 EGC  C21  O22   single    1.405  0.020  1.405
 EGC  C21  H211  single    0.970  0.020  1.090
 EGC  C21  H212  single    0.970  0.020  1.090
 EGC  C23  C24   single    1.513  0.020  1.513
 EGC  C23  O22   single    1.401  0.020  1.401
 EGC  C23  H231  single    0.970  0.020  1.090
 EGC  C23  H232  single    0.970  0.020  1.090
 EGC  C24  O25   single    1.407  0.020  1.407
 EGC  C24  H241  single    0.970  0.020  1.090
 EGC  C24  H242  single    0.970  0.020  1.090
 EGC  C26  C27   single    1.506  0.020  1.506
 EGC  C26  O25   single    1.407  0.020  1.407
 EGC  C26  H261  single    0.970  0.020  1.090
 EGC  C26  H262  single    0.970  0.020  1.090
 EGC  C27  O28   single    1.413  0.020  1.413
 EGC  C27  H271  single    0.970  0.020  1.090
 EGC  C27  H272  single    0.970  0.020  1.090
 EGC  C29  C30   aromatic  1.396  0.020  1.396
 EGC  C29  C34   aromatic  1.390  0.020  1.390
 EGC  C29  O28   single    1.351  0.020  1.351
 EGC  C30  C31   aromatic  1.381  0.020  1.381
 EGC  C30  H30   single    0.930  0.020  1.080
 EGC  C31  C32   aromatic  1.399  0.020  1.399
 EGC  C31  H31   single    0.930  0.020  1.080
 EGC  C32  C33   aromatic  1.388  0.020  1.388
 EGC  C32  C35   single    1.522  0.020  1.522
 EGC  C33  C34   aromatic  1.393  0.020  1.393
 EGC  C33  H33   single    0.930  0.020  1.080
 EGC  C34  H34   single    0.930  0.020  1.080
 EGC  C35  C36   single    1.539  0.020  1.539
 EGC  C35  C37   single    1.532  0.020  1.532
 EGC  C35  C38   single    1.549  0.020  1.549
 EGC  C36  H361  single    0.970  0.020  1.090
 EGC  C36  H362  single    0.970  0.020  1.090
 EGC  C36  H363  single    0.970  0.020  1.090
 EGC  C37  H371  single    0.970  0.020  1.090
 EGC  C37  H372  single    0.970  0.020  1.090
 EGC  C37  H373  single    0.970  0.020  1.090
 EGC  C38  C39   single    1.545  0.020  1.545
 EGC  C38  H381  single    0.970  0.020  1.090
 EGC  C38  H382  single    0.970  0.020  1.090
 EGC  C39  C40   single    1.535  0.020  1.535
 EGC  C39  C41   single    1.529  0.020  1.529
 EGC  C39  C42   single    1.530  0.020  1.530
 EGC  C40  H401  single    0.970  0.020  1.090
 EGC  C40  H402  single    0.970  0.020  1.090
 EGC  C40  H403  single    0.970  0.020  1.090
 EGC  C41  H411  single    0.970  0.020  1.090
 EGC  C41  H412  single    0.970  0.020  1.090
 EGC  C41  H413  single    0.970  0.020  1.090
 EGC  C42  H421  single    0.970  0.020  1.090
 EGC  C42  H422  single    0.970  0.020  1.090
 EGC  C42  H423  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
 EGC  H1    O1   C2    110.13  3.000
 EGC  H22   C2   H21   106.69  3.000
 EGC  H22   C2   C3    107.60  3.000
 EGC  H21   C2   C3    109.03  3.000
 EGC  H22   C2   O1    106.95  3.000
 EGC  H21   C2   O1    111.71  3.000
 EGC  C3    C2   O1    114.48  3.000
 EGC  H32   C3   H31A  106.76  3.000
 EGC  H32   C3   O4    111.00  3.000
 EGC  H31A  C3   O4    111.16  3.000
 EGC  H32   C3   C2    108.53  3.000
 EGC  H31A  C3   C2    109.98  3.000
 EGC  O4    C3   C2    109.36  3.000
 EGC  C5    O4   C3    113.54  3.000
 EGC  H52   C5   H51   106.45  3.000
 EGC  H52   C5   C6    108.89  3.000
 EGC  H51   C5   C6    110.08  3.000
 EGC  H52   C5   O4    111.37  3.000
 EGC  H51   C5   O4    111.13  3.000
 EGC  C6    C5   O4    108.89  3.000
 EGC  H62   C6   H61   107.06  3.000
 EGC  H62   C6   O7    111.43  3.000
 EGC  H61   C6   O7    111.15  3.000
 EGC  H62   C6   C5    108.74  3.000
 EGC  H61   C6   C5    109.22  3.000
 EGC  O7    C6   C5    109.18  3.000
 EGC  C8    O7   C6    116.45  3.000
 EGC  H82   C8   H81   107.02  3.000
 EGC  H82   C8   C9    108.90  3.000
 EGC  H81   C8   C9    108.76  3.000
 EGC  H82   C8   O7    111.08  3.000
 EGC  H81   C8   O7    111.30  3.000
 EGC  C9    C8   O7    109.70  3.000
 EGC  H92   C9   H91   106.47  3.000
 EGC  H92   C9   O10   111.11  3.000
 EGC  H91   C9   O10   111.60  3.000
 EGC  H92   C9   C8    110.56  3.000
 EGC  H91   C9   C8    107.85  3.000
 EGC  O10   C9   C8    109.17  3.000
 EGC  C11   O10  C9    113.18  3.000
 EGC  H112  C11  H111  106.55  3.000
 EGC  H112  C11  C12   109.84  3.000
 EGC  H111  C11  C12   107.79  3.000
 EGC  H112  C11  O10   111.18  3.000
 EGC  H111  C11  O10   111.47  3.000
 EGC  C12   C11  O10   109.90  3.000
 EGC  H122  C12  H121  106.72  3.000
 EGC  H122  C12  O13   110.86  3.000
 EGC  H121  C12  O13   111.40  3.000
 EGC  H122  C12  C11   109.89  3.000
 EGC  H121  C12  C11   107.98  3.000
 EGC  O13   C12  C11   109.90  3.000
 EGC  H142  C14  H141  106.84  3.000
 EGC  H142  C14  O13   111.21  3.000
 EGC  H141  C14  O13   111.32  3.000
 EGC  H142  C14  C15   108.52  3.000
 EGC  H141  C14  C15   109.55  3.000
 EGC  O13   C14  C15   109.33  3.000
 EGC  H152  C15  H151  106.71  3.000
 EGC  H152  C15  O16   110.84  3.000
 EGC  H151  C15  O16   111.44  3.000
 EGC  H152  C15  C14   108.70  3.000
 EGC  H151  C15  C14   109.42  3.000
 EGC  O16   C15  C14   109.64  3.000
 EGC  H172  C17  H171  107.23  3.000
 EGC  H172  C17  O16   110.61  3.000
 EGC  H171  C17  O16   111.35  3.000
 EGC  H172  C17  C18   110.97  3.000
 EGC  H171  C17  C18   107.29  3.000
 EGC  O16   C17  C18   109.34  3.000
 EGC  H182  C18  H181  106.75  3.000
 EGC  H182  C18  O19   111.01  3.000
 EGC  H181  C18  O19   111.27  3.000
 EGC  H182  C18  C17   108.83  3.000
 EGC  H181  C18  C17   108.65  3.000
 EGC  O19   C18  C17   110.23  3.000
 EGC  H202  C20  H201  106.95  3.000
 EGC  H202  C20  O19   111.59  3.000
 EGC  H201  C20  O19   110.46  3.000
 EGC  H202  C20  C21   109.95  3.000
 EGC  H201  C20  C21   108.03  3.000
 EGC  O19   C20  C21   109.76  3.000
 EGC  H212  C21  H211  107.28  3.000
 EGC  H212  C21  O22   111.19  3.000
 EGC  H211  C21  O22   110.76  3.000
 EGC  H212  C21  C20   108.95  3.000
 EGC  H211  C21  C20   108.32  3.000
 EGC  O22   C21  C20   110.25  3.000
 EGC  H232  C23  H231  106.33  3.000
 EGC  H232  C23  O22   111.54  3.000
 EGC  H231  C23  O22   110.93  3.000
 EGC  H232  C23  C24   108.38  3.000
 EGC  H231  C23  C24   110.35  3.000
 EGC  O22   C23  C24   109.26  3.000
 EGC  H242  C24  H241  106.98  3.000
 EGC  H242  C24  O25   111.86  3.000
 EGC  H241  C24  O25   106.91  3.000
 EGC  H242  C24  C23   108.65  3.000
 EGC  H241  C24  C23   109.45  3.000
 EGC  O25   C24  C23   112.81  3.000
 EGC  H262  C26  H261  106.80  3.000
 EGC  H262  C26  O25   110.79  3.000
 EGC  H261  C26  O25   112.26  3.000
 EGC  H262  C26  C27   108.56  3.000
 EGC  H261  C26  C27   109.36  3.000
 EGC  O25   C26  C27   108.98  3.000
 EGC  H272  C27  H271  107.47  3.000
 EGC  H272  C27  O28   110.71  3.000
 EGC  H271  C27  O28   111.59  3.000
 EGC  H272  C27  C26   109.47  3.000
 EGC  H271  C27  C26   109.27  3.000
 EGC  O28   C27  C26   108.31  3.000
 EGC  O28   C29  C34   124.50  3.000
 EGC  O28   C29  C30   116.67  3.000
 EGC  C34   C29  C30   118.82  3.000
 EGC  H30   C30  C31   119.57  3.000
 EGC  H30   C30  C29   120.36  3.000
 EGC  C31   C30  C29   120.07  3.000
 EGC  H31   C31  C32   120.85  3.000
 EGC  H31   C31  C30   116.85  3.000
 EGC  C32   C31  C30   122.28  3.000
 EGC  C35   C32  C33   123.02  3.000
 EGC  C35   C32  C31   120.33  3.000
 EGC  C33   C32  C31   116.63  3.000
 EGC  H33   C33  C34   117.25  3.000
 EGC  H33   C33  C32   120.56  3.000
 EGC  C34   C33  C32   122.18  3.000
 EGC  H34   C34  C33   118.37  3.000
 EGC  H34   C34  C29   121.65  3.000
 EGC  C33   C34  C29   119.99  3.000
 EGC  C38   C35  C37   111.83  3.000
 EGC  C38   C35  C36   105.88  3.000
 EGC  C37   C35  C36   105.65  3.000
 EGC  C38   C35  C32   111.74  3.000
 EGC  C37   C35  C32   112.17  3.000
 EGC  C36   C35  C32   109.16  3.000
 EGC  H363  C36  H362  107.99  3.000
 EGC  H363  C36  H361  106.93  3.000
 EGC  H362  C36  H361  107.75  3.000
 EGC  H363  C36  C35   110.30  3.000
 EGC  H362  C36  C35   111.36  3.000
 EGC  H361  C36  C35   112.30  3.000
 EGC  H373  C37  H372  107.11  3.000
 EGC  H373  C37  H371  107.48  3.000
 EGC  H372  C37  H371  107.40  3.000
 EGC  H373  C37  C35   114.01  3.000
 EGC  H372  C37  C35   109.85  3.000
 EGC  H371  C37  C35   110.71  3.000
 EGC  H382  C38  H381  105.01  3.000
 EGC  H382  C38  C39   105.94  3.000
 EGC  H381  C38  C39   107.14  3.000
 EGC  H382  C38  C35   107.13  3.000
 EGC  H381  C38  C35   105.95  3.000
 EGC  C39   C38  C35   124.23  3.000
 EGC  C42   C39  C41   109.03  3.000
 EGC  C42   C39  C40   107.82  3.000
 EGC  C41   C39  C40   107.84  3.000
 EGC  C42   C39  C38   112.71  3.000
 EGC  C41   C39  C38   113.72  3.000
 EGC  C40   C39  C38   105.40  3.000
 EGC  H403  C40  H402  107.81  3.000
 EGC  H403  C40  H401  107.71  3.000
 EGC  H402  C40  H401  107.55  3.000
 EGC  H403  C40  C39   110.97  3.000
 EGC  H402  C40  C39   111.23  3.000
 EGC  H401  C40  C39   111.39  3.000
 EGC  H413  C41  H412  107.00  3.000
 EGC  H413  C41  H411  108.10  3.000
 EGC  H412  C41  H411  107.44  3.000
 EGC  H413  C41  C39   112.16  3.000
 EGC  H412  C41  C39   110.09  3.000
 EGC  H411  C41  C39   111.83  3.000
 EGC  H423  C42  H422  107.07  3.000
 EGC  H423  C42  H421  107.75  3.000
 EGC  H422  C42  H421  107.77  3.000
 EGC  H423  C42  C39   112.60  3.000
 EGC  H422  C42  C39   111.24  3.000
 EGC  H421  C42  C39   110.21  3.000
 EGC  C14   O13  C12   113.64  3.000
 EGC  C17   O16  C15   113.84  3.000
 EGC  C20   O19  C18   112.81  3.000
 EGC  C23   O22  C21   112.80  3.000
 EGC  C26   O25  C24   114.82  3.000
 EGC  C29   O28  C27   118.80  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
 EGC  CONST_01  C32   C31  C30  C29     0.00   0.0  0
 EGC  CONST_02  C32   C33  C34  C29     0.00   0.0  0
 EGC  CONST_03  C33   C34  C29  C30     0.00   0.0  0
 EGC  CONST_04  C33   C32  C31  C30     0.00   0.0  0
 EGC  CONST_05  C34   C29  C30  C31     0.00   0.0  0
 EGC  CONST_06  C34   C33  C32  C31     0.00   0.0  0
 EGC  CONST_07  C35   C32  C31  C30   180.00   0.0  0
 EGC  CONST_08  O28   C29  C30  C31   180.00   0.0  0
 EGC  CONST_09  O28   C29  C34  C33   180.00   0.0  0
 EGC  CONST_10  C35   C32  C33  C34   180.00   0.0  0
 EGC  CONST_11  H31   C31  C30  C29   180.00   0.0  0
 EGC  CONST_12  H33   C33  C34  C29   180.00   0.0  0
 EGC  CONST_13  H34   C34  C29  C30   180.00   0.0  0
 EGC  CONST_14  H30   C30  C31  C32   180.00   0.0  0
 EGC  Var_01    C30   C29  O28  C27  -169.61  30.0  2
 EGC  Var_02    C36   C35  C32  C31   -50.27  30.0  2
 EGC  Var_03    C39   C38  C35  C32    56.53  30.0  3
 EGC  Var_04    H271  C27  O28  C29   -56.25  30.0  1
 EGC  Var_05    H361  C36  C35  C32    65.99  30.0  3
 EGC  Var_06    H371  C37  C35  C32    62.26  30.0  3
 EGC  Var_07    O4    C3   C2   O1     68.69  30.0  3
 EGC  Var_08    C6    C5   O4   C3   -177.60  30.0  3
 EGC  Var_09    O7    C6   C5   O4     68.46  30.0  3
 EGC  Var_10    C9    C8   O7   C6    142.29  30.0  3
 EGC  Var_11    O10   C9   C8   O7    -63.09  30.0  3
 EGC  Var_12    C12   C11  O10  C9   -177.50  30.0  3
 EGC  Var_13    O13   C12  C11  O10   -64.39  30.0  3
 EGC  Var_14    C15   C14  O13  C12  -173.91  30.0  1
 EGC  Var_15    C18   C17  O16  C15  -158.36  30.0  2
 EGC  Var_16    C21   C20  O19  C18   179.98  30.0  2
 EGC  Var_17    C24   C23  O22  C21  -177.65  30.0  2
 EGC  Var_18    C27   C26  O25  C24  -158.13  30.0  1
 EGC  Var_19    C40   C39  C38  C35   174.76  30.0  3
 EGC  Var_20    O16   C15  C14  O13    71.20  30.0  3
 EGC  Var_21    O19   C18  C17  O16   -64.52  30.0  3
 EGC  Var_22    O22   C21  C20  O19   -72.94  30.0  3
 EGC  Var_23    O25   C24  C23  O22    61.31  30.0  3
 EGC  Var_24    O28   C27  C26  O25    72.32  30.0  3
 EGC  Var_25    H151  C15  O16  C17   -47.26  30.0  2
 EGC  Var_26    H181  C18  O19  C20   -78.73  30.0  1
 EGC  Var_27    H211  C21  O22  C23   -61.41  30.0  2
 EGC  Var_28    H241  C24  O25  C26  -157.16  30.0  2
 EGC  Var_29    H401  C40  C39  C38    60.09  30.0  3
 EGC  Var_30    H411  C41  C39  C38    49.14  30.0  3
 EGC  Var_31    H421  C42  C39  C38  -168.14  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 EGC  plan-1  C29  0.020
 EGC  plan-1  C30  0.020
 EGC  plan-1  C31  0.020
 EGC  plan-1  C32  0.020
 EGC  plan-1  C33  0.020
 EGC  plan-1  C34  0.020
 EGC  plan-1  C35  0.020
 EGC  plan-1  O28  0.020
 EGC  plan-1  H30  0.020
 EGC  plan-1  H31  0.020
 EGC  plan-1  H33  0.020
 EGC  plan-1  H34  0.020

