# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 05:39:54 2022
#   Inital geometry file: a 281 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2
#
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
 EL7  EL7  'N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name)'  ligand  131  55  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EL7
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
 EL7  O6   O  OH1   0  -0.678   -1.9259  -6.0505  -3.4181
 EL7  C6   C  CH2   0  -0.411   -7.8912   1.9668   0.3768
 EL7  C5   C  CH2   0  -0.413   -6.5284   1.6706  -0.2372
 EL7  C7   C  CH2   0  -0.413   -8.8046   2.8018  -0.5108
 EL7  C4   C  CH2   0  -0.411   -5.6359   0.8533   0.6877
 EL7  O2   O  OH1   0  -0.655    2.0807  -0.8839   1.3919
 EL7  C2   C  CH2   0  -0.427   -3.3862  -0.2325   1.0824
 EL7  N1   N  NH1   0  -0.631    7.5491   0.9877  -0.3687
 EL7  C38  C  CH2   0  -0.419  -17.8850   7.4459  -0.9430
 EL7  C37  C  CH2   0  -0.406  -16.9067   6.5902  -0.1484
 EL7  C36  C  CH2   0  -0.412  -15.6160   6.2847  -0.8985
 EL7  C35  C  CH2   0  -0.411  -14.6479   5.4286  -0.0926
 EL7  C43  C  CH2   0  -0.412  -13.3471   5.1203  -0.8242
 EL7  C42  C  CH2   0  -0.412  -12.3938   4.2659   0.0008
 EL7  C41  C  CH2   0  -0.413  -11.0771   3.9563  -0.7015
 EL7  C40  C  CH2   0  -0.411  -10.1427   3.1081   0.1511
 EL7  C3   C  CH2   0  -0.415   -4.2481   0.5777   0.1235
 EL7  C1   C  CH2   0  -0.581   -1.9783  -0.4736   0.5503
 EL7  O    O  O     0  -0.502   -1.1461  -1.0957   2.7091
 EL7  N2   N  NH1   0  -0.635   -0.3970  -2.2576   0.9226
 EL7  C27  C  CH1   0  -0.190    0.4271  -3.2053   1.6409
 EL7  C28  C  CH2   0  -0.126   -0.3058  -4.5360   1.7271
 EL7  O4   O  O2    0  -0.494   -0.5227  -5.0068   0.4135
 EL7  C31  C  CH1   0   0.258   -1.4267  -6.0544   0.3054
 EL7  O9   O  O2    0  -0.502   -2.7410  -5.6678   0.6052
 EL7  C30  C  CH1   0  -0.009   -3.2803  -4.6738  -0.2511
 EL7  C29  C  CH2   0  -0.157   -4.6663  -4.3296   0.2506
 EL7  O8   O  OH1   0  -0.659   -4.5494  -3.7559   1.5313
 EL7  C34  C  CH1   0  -0.004   -3.2850  -5.1300  -1.7050
 EL7  O7   O  OH1   0  -0.673   -4.2021  -6.1867  -1.8548
 EL7  C33  C  CH1   0   0.004   -1.8721  -5.5552  -2.1010
 EL7  C32  C  CH1   0  -0.018   -1.3595  -6.6036  -1.1216
 EL7  O5   O  OH1   0  -0.668   -0.0552  -6.9611  -1.5040
 EL7  C26  C  CH1   0   0.032    1.8149  -3.3056   0.9714
 EL7  O3   O  OH1   0  -0.656    2.4627  -4.5174   1.2745
 EL7  C25  C  CH1   0   0.019    2.7405  -2.1283   1.3446
 EL7  C24  C  CH2   0  -0.456    3.9661  -2.0764   0.4362
 EL7  C23  C  CH2   0  -0.421    5.0148  -1.0802   0.9114
 EL7  C22  C  CH2   0  -0.564    6.2017  -0.9940  -0.0460
 EL7  C21  C  C     0   0.544    7.2508  -0.0268   0.4576
 EL7  O1   O  O     0  -0.512    7.7708  -0.1601   1.5596
 EL7  C19  C  CH2   0  -0.279    8.5270   2.0089  -0.0654
 EL7  C18  C  CH2   0  -0.426    9.9513   1.6285  -0.4522
 EL7  C17  C  CH2   0  -0.422   10.9353   2.7558  -0.1660
 EL7  C16  C  CH2   0  -0.416   12.3685   2.4098  -0.5479
 EL7  C15  C  CH2   0  -0.410   13.3426   3.5528  -0.2932
 EL7  C14  C  CH2   0  -0.506   14.7812   3.1992  -0.6734
 EL7  C13  C  CR6   0   0.139   15.7254   4.3472  -0.4516
 EL7  C12  C  CR16  0  -0.313   16.3040   4.5647   0.7977
 EL7  C11  C  CR16  0  -0.240   17.1424   5.6495   1.0180
 EL7  C10  C  CR16  0  -0.275   17.4158   6.5402  -0.0125
 EL7  C9   C  CR16  0  -0.240   16.8456   6.3349  -1.2621
 EL7  C8   C  CR16  0  -0.316   16.0077   5.2479  -1.4764
 EL7  H1   H  HOH1  0   0.454   -1.1018  -6.5162  -3.5982
 EL7  H2   H  HCH2  0   0.207   -8.3903   1.0229   0.6234
 EL7  H3   H  HCH2  0   0.206   -7.7464   2.4856   1.3314
 EL7  H4   H  HCH2  0   0.207   -6.6602   1.1386  -1.1858
 EL7  H5   H  HCH2  0   0.207   -6.0290   2.6134  -0.4864
 EL7  H6   H  HCH2  0   0.206   -8.3033   3.7411  -0.7700
 EL7  H7   H  HCH2  0   0.206   -8.9754   2.2792  -1.4585
 EL7  H8   H  HCH2  0   0.207   -5.5345   1.3779   1.6445
 EL7  H9   H  HCH2  0   0.207   -6.1286  -0.0978   0.9193
 EL7  H10  H  HOH1  0   0.441    1.7739  -0.6630   0.5062
 EL7  H11  H  HCH2  0   0.220   -3.3259   0.2869   2.0419
 EL7  H12  H  HCH2  0   0.232   -3.8671  -1.1952   1.2798
 EL7  H13  H  HNH1  0   0.398    7.1091   1.0161  -1.2731
 EL7  H14  H  HCH2  0   0.210  -17.3988   8.3855  -1.2236
 EL7  H15  H  HCH2  0   0.210  -18.1279   6.9393  -1.8823
 EL7  H17  H  HCH2  0   0.205  -16.6663   7.0964   0.7934
 EL7  H18  H  HCH2  0   0.206  -17.3941   5.6496   0.1327
 EL7  H19  H  HCH2  0   0.206  -15.8541   5.7775  -1.8401
 EL7  H20  H  HCH2  0   0.206  -15.1265   7.2246  -1.1776
 EL7  H21  H  HCH2  0   0.206  -14.4179   5.9349   0.8517
 EL7  H22  H  HCH2  0   0.206  -15.1391   4.4886   0.1833
 EL7  H23  H  HCH2  0   0.206  -13.5717   4.6107  -1.7678
 EL7  H24  H  HCH2  0   0.206  -12.8525   6.0589  -1.0983
 EL7  H25  H  HCH2  0   0.206  -12.1829   4.7737   0.9487
 EL7  H26  H  HCH2  0   0.206  -12.8899   3.3263   0.2689
 EL7  H27  H  HCH2  0   0.206  -11.2797   3.4418  -1.6474
 EL7  H28  H  HCH2  0   0.206  -10.5778   4.8944  -0.9688
 EL7  H29  H  HCH2  0   0.206  -10.6423   2.1674   0.4088
 EL7  H30  H  HCH2  0   0.205   -9.9606   3.6198   1.1030
 EL7  H31  H  HCH2  0   0.209   -4.3389   0.0460  -0.8300
 EL7  H32  H  HCH2  0   0.210   -3.7517   1.5272  -0.1053
 EL7  H33  H  HCH2  0   0.238   -2.0263  -0.9441  -0.4356
 EL7  H34  H  HCH2  0   0.264   -1.4687   0.4846   0.4029
 EL7  H35  H  HNH1  0   0.391   -0.5096  -2.4089  -0.0670
 EL7  H36  H  HCH1  0   0.270    0.5434  -2.8379   2.6636
 EL7  H37  H  HCH2  0   0.217    0.2611  -5.2668   2.3145
 EL7  H38  H  HCH2  0   0.227   -1.2547  -4.3605   2.2454
 EL7  H39  H  HCH1  0   0.229   -1.1938  -6.8477   1.0301
 EL7  H40  H  HCH1  0   0.218   -2.6735  -3.7594  -0.2041
 EL7  H41  H  HCH2  0   0.201   -5.1188  -3.6322  -0.4663
 EL7  H42  H  HCH2  0   0.209   -5.2924  -5.2288   0.2673
 EL7  H43  H  HOH1  0   0.455   -5.4318  -3.5282   1.8369
 EL7  H44  H  HCH1  0   0.232   -3.5761  -4.2666  -2.3229
 EL7  H45  H  HOH1  0   0.451   -4.0866  -6.5532  -2.7384
 EL7  H46  H  HCH1  0   0.218   -1.2222  -4.6698  -2.0467
 EL7  H47  H  HCH1  0   0.230   -2.0311  -7.4706  -1.1581
 EL7  H48  H  HOH1  0   0.459    0.1443  -7.8328  -1.1503
 EL7  H49  H  HCH1  0   0.229    1.6704  -3.3197  -0.1155
 EL7  H50  H  HOH1  0   0.445    2.6944  -4.5189   2.2100
 EL7  H51  H  HCH1  0   0.221    3.0744  -2.3041   2.3765
 EL7  H52  H  HCH2  0   0.232    4.4134  -3.0719   0.3724
 EL7  H53  H  HCH2  0   0.222    3.6397  -1.8223  -0.5802
 EL7  H54  H  HCH2  0   0.229    4.5641  -0.0902   1.0164
 EL7  H55  H  HCH2  0   0.227    5.3698  -1.3709   1.9035
 EL7  H56  H  HCH2  0   0.257    6.6706  -1.9781  -0.1401
 EL7  H57  H  HCH2  0   0.244    5.8534  -0.7167  -1.0438
 EL7  H58  H  HCH2  0   0.242    8.2285   2.9136  -0.5977
 EL7  H59  H  HCH2  0   0.236    8.4778   2.2385   1.0001
 EL7  H60  H  HCH2  0   0.223   10.2489   0.7286   0.0939
 EL7  H61  H  HCH2  0   0.218    9.9818   1.3750  -1.5163
 EL7  H62  H  HCH2  0   0.213   10.6224   3.6552  -0.7081
 EL7  H63  H  HCH2  0   0.214   10.8946   3.0140   0.8977
 EL7  H64  H  HCH2  0   0.213   12.6918   1.5236   0.0091
 EL7  H65  H  HCH2  0   0.212   12.4062   2.1331  -1.6070
 EL7  H66  H  HCH2  0   0.220   13.0256   4.4353  -0.8587
 EL7  H67  H  HCH2  0   0.220   13.3075   3.8380   0.7631
 EL7  H68  H  HCH2  0   0.236   15.1051   2.3336  -0.0884
 EL7  H69  H  HCH2  0   0.236   14.8104   2.8951  -1.7233
 EL7  H70  H  HCR6  0   0.244   16.0983   3.8732   1.6072
 EL7  H71  H  HCR6  0   0.251   17.5858   5.7975   1.9948
 EL7  H72  H  HCR6  0   0.252   18.0709   7.3853   0.1559
 EL7  H73  H  HCR6  0   0.252   17.0563   7.0199  -2.0737
 EL7  H74  H  HCR6  0   0.244   15.5707   5.0945  -2.4568
 EL7  C39  C  CH3   0  -0.662  -19.1665   7.7423  -0.1760
 EL7  H16  H  HCH3  0   0.215  -19.6854   6.8202   0.0937
 EL7  H75  H  HCH3  0   0.215  -18.9550   8.2806   0.7499
 EL7  H76  H  HCH3  0   0.225  -19.8561   8.3508  -0.7622
 EL7  C20  C  C     0   0.571   -1.1415  -1.3001   1.5033

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
 EL7  O7   C34  single    1.407  0.020  1.407
 EL7  O6   C33  single    1.408  0.020  1.408
 EL7  C34  C33  single    1.528  0.020  1.528
 EL7  C34  C30  single    1.524  0.020  1.524
 EL7  C29  O8   single    1.408  0.020  1.408
 EL7  C29  C30  single    1.514  0.020  1.514
 EL7  C33  C32  single    1.523  0.020  1.523
 EL7  C30  O9   single    1.419  0.020  1.419
 EL7  C32  O5   single    1.405  0.020  1.405
 EL7  C32  C31  single    1.530  0.020  1.530
 EL7  O9   C31  single    1.402  0.020  1.402
 EL7  C31  O4   single    1.388  0.020  1.388
 EL7  O4   C28  single    1.412  0.020  1.412
 EL7  C1   C2   single    1.524  0.020  1.524
 EL7  C1   C20  single    1.514  0.020  1.514
 EL7  C28  C27  single    1.522  0.020  1.522
 EL7  C2   C3   single    1.523  0.020  1.523
 EL7  C20  N2   single    1.345  0.020  1.345
 EL7  C20  O    double    1.223  0.020  1.223
 EL7  N2   C27  single    1.447  0.020  1.447
 EL7  C27  C26  single    1.544  0.020  1.544
 EL7  C3   C4   single    1.523  0.020  1.523
 EL7  C26  O3   single    1.407  0.020  1.407
 EL7  C26  C25  single    1.543  0.020  1.543
 EL7  C4   C5   single    1.523  0.020  1.523
 EL7  C25  O2   single    1.409  0.020  1.409
 EL7  C25  C24  single    1.527  0.020  1.527
 EL7  C6   C5   single    1.524  0.020  1.524
 EL7  C6   C7   single    1.523  0.020  1.523
 EL7  C24  C23  single    1.523  0.020  1.523
 EL7  C38  C37  single    1.523  0.020  1.523
 EL7  O1   C21  double    1.226  0.020  1.226
 EL7  C7   C40  single    1.524  0.020  1.524
 EL7  C22  C23  single    1.527  0.020  1.527
 EL7  C22  C21  single    1.513  0.020  1.513
 EL7  C21  N1   single    1.342  0.020  1.342
 EL7  C40  C41  single    1.523  0.020  1.523
 EL7  C36  C37  single    1.524  0.020  1.524
 EL7  C36  C35  single    1.523  0.020  1.523
 EL7  C42  C41  single    1.524  0.020  1.524
 EL7  C42  C43  single    1.523  0.020  1.523
 EL7  N1   C19  single    1.446  0.020  1.446
 EL7  C43  C35  single    1.524  0.020  1.524
 EL7  C19  C18  single    1.524  0.020  1.524
 EL7  C17  C18  single    1.523  0.020  1.523
 EL7  C17  C16  single    1.523  0.020  1.523
 EL7  C16  C15  single    1.523  0.020  1.523
 EL7  C15  C14  single    1.529  0.020  1.529
 EL7  C14  C13  single    1.503  0.020  1.503
 EL7  C8   C13  aromatic  1.393  0.020  1.393
 EL7  C8   C9   aromatic  1.389  0.020  1.389
 EL7  C13  C12  aromatic  1.394  0.020  1.394
 EL7  C9   C10  aromatic  1.389  0.020  1.389
 EL7  C12  C11  aromatic  1.389  0.020  1.389
 EL7  C10  C11  aromatic  1.389  0.020  1.389
 EL7  O6   H1   single    0.850  0.020  0.980
 EL7  C6   H2   single    0.970  0.020  1.090
 EL7  C6   H3   single    0.970  0.020  1.090
 EL7  C5   H4   single    0.970  0.020  1.090
 EL7  C5   H5   single    0.970  0.020  1.090
 EL7  C7   H6   single    0.970  0.020  1.090
 EL7  C7   H7   single    0.970  0.020  1.090
 EL7  C4   H8   single    0.970  0.020  1.090
 EL7  C4   H9   single    0.970  0.020  1.090
 EL7  O2   H10  single    0.850  0.020  0.980
 EL7  C2   H11  single    0.970  0.020  1.090
 EL7  C2   H12  single    0.970  0.020  1.090
 EL7  N1   H13  single    0.860  0.020  1.020
 EL7  C38  H14  single    0.970  0.020  1.090
 EL7  C38  H15  single    0.970  0.020  1.090
 EL7  C37  H17  single    0.970  0.020  1.090
 EL7  C37  H18  single    0.970  0.020  1.090
 EL7  C36  H19  single    0.970  0.020  1.090
 EL7  C36  H20  single    0.970  0.020  1.090
 EL7  C35  H21  single    0.970  0.020  1.090
 EL7  C35  H22  single    0.970  0.020  1.090
 EL7  C43  H23  single    0.970  0.020  1.090
 EL7  C43  H24  single    0.970  0.020  1.090
 EL7  C42  H25  single    0.970  0.020  1.090
 EL7  C42  H26  single    0.970  0.020  1.090
 EL7  C41  H27  single    0.970  0.020  1.090
 EL7  C41  H28  single    0.970  0.020  1.090
 EL7  C40  H29  single    0.970  0.020  1.090
 EL7  C40  H30  single    0.970  0.020  1.090
 EL7  C3   H31  single    0.970  0.020  1.090
 EL7  C3   H32  single    0.970  0.020  1.090
 EL7  C1   H33  single    0.970  0.020  1.090
 EL7  C1   H34  single    0.970  0.020  1.090
 EL7  N2   H35  single    0.860  0.020  1.020
 EL7  C27  H36  single    0.970  0.020  1.090
 EL7  C28  H37  single    0.970  0.020  1.090
 EL7  C28  H38  single    0.970  0.020  1.090
 EL7  C31  H39  single    0.970  0.020  1.090
 EL7  C30  H40  single    0.970  0.020  1.090
 EL7  C29  H41  single    0.970  0.020  1.090
 EL7  C29  H42  single    0.970  0.020  1.090
 EL7  O8   H43  single    0.850  0.020  0.980
 EL7  C34  H44  single    0.970  0.020  1.090
 EL7  O7   H45  single    0.850  0.020  0.980
 EL7  C33  H46  single    0.970  0.020  1.090
 EL7  C32  H47  single    0.970  0.020  1.090
 EL7  O5   H48  single    0.850  0.020  0.980
 EL7  C26  H49  single    0.970  0.020  1.090
 EL7  O3   H50  single    0.850  0.020  0.980
 EL7  C25  H51  single    0.970  0.020  1.090
 EL7  C24  H52  single    0.970  0.020  1.090
 EL7  C24  H53  single    0.970  0.020  1.090
 EL7  C23  H54  single    0.970  0.020  1.090
 EL7  C23  H55  single    0.970  0.020  1.090
 EL7  C22  H56  single    0.970  0.020  1.090
 EL7  C22  H57  single    0.970  0.020  1.090
 EL7  C19  H58  single    0.970  0.020  1.090
 EL7  C19  H59  single    0.970  0.020  1.090
 EL7  C18  H60  single    0.970  0.020  1.090
 EL7  C18  H61  single    0.970  0.020  1.090
 EL7  C17  H62  single    0.970  0.020  1.090
 EL7  C17  H63  single    0.970  0.020  1.090
 EL7  C16  H64  single    0.970  0.020  1.090
 EL7  C16  H65  single    0.970  0.020  1.090
 EL7  C15  H66  single    0.970  0.020  1.090
 EL7  C15  H67  single    0.970  0.020  1.090
 EL7  C14  H68  single    0.970  0.020  1.090
 EL7  C14  H69  single    0.970  0.020  1.090
 EL7  C12  H70  single    0.930  0.020  1.080
 EL7  C11  H71  single    0.930  0.020  1.080
 EL7  C10  H72  single    0.930  0.020  1.080
 EL7  C9   H73  single    0.930  0.020  1.080
 EL7  C8   H74  single    0.930  0.020  1.080
 EL7  C38  C39  single    1.523  0.020  1.523
 EL7  C39  H16  single    0.970  0.020  1.090
 EL7  C39  H75  single    0.970  0.020  1.090
 EL7  C39  H76  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
 EL7  H1   O6   C33  108.19  3.000
 EL7  H3   C6   H2   105.78  3.000
 EL7  H3   C6   C7   109.10  3.000
 EL7  H2   C6   C7   109.28  3.000
 EL7  H3   C6   C5   108.95  3.000
 EL7  H2   C6   C5   109.30  3.000
 EL7  C7   C6   C5   114.09  3.000
 EL7  H5   C5   H4   106.00  3.000
 EL7  H5   C5   C4   109.44  3.000
 EL7  H4   C5   C4   109.62  3.000
 EL7  H5   C5   C6   109.39  3.000
 EL7  H4   C5   C6   109.62  3.000
 EL7  C4   C5   C6   112.56  3.000
 EL7  H7   C7   H6   106.00  3.000
 EL7  H7   C7   C40  109.55  3.000
 EL7  H6   C7   C40  109.40  3.000
 EL7  H7   C7   C6   109.64  3.000
 EL7  H6   C7   C6   109.48  3.000
 EL7  C40  C7   C6   112.56  3.000
 EL7  H9   C4   H8   105.82  3.000
 EL7  H9   C4   C3   109.32  3.000
 EL7  H8   C4   C3   109.01  3.000
 EL7  H9   C4   C5   109.31  3.000
 EL7  H8   C4   C5   109.11  3.000
 EL7  C3   C4   C5   113.95  3.000
 EL7  H10  O2   C25  108.72  3.000
 EL7  H12  C2   H11  106.50  3.000
 EL7  H12  C2   C1   109.26  3.000
 EL7  H11  C2   C1   109.31  3.000
 EL7  H12  C2   C3   109.45  3.000
 EL7  H11  C2   C3   109.35  3.000
 EL7  C1   C2   C3   112.78  3.000
 EL7  H13  N1   C19  117.67  3.000
 EL7  H13  N1   C21  118.53  3.000
 EL7  C19  N1   C21  123.72  3.000
 EL7  C39  C38  H15  109.60  3.000
 EL7  C39  C38  H14  109.63  3.000
 EL7  H15  C38  H14  106.02  3.000
 EL7  C39  C38  C37  112.77  3.000
 EL7  H15  C38  C37  109.28  3.000
 EL7  H14  C38  C37  109.31  3.000
 EL7  H18  C37  H17  105.88  3.000
 EL7  H18  C37  C36  109.32  3.000
 EL7  H17  C37  C36  109.26  3.000
 EL7  H18  C37  C38  109.29  3.000
 EL7  H17  C37  C38  109.25  3.000
 EL7  C36  C37  C38  113.56  3.000
 EL7  H20  C36  H19  105.97  3.000
 EL7  H20  C36  C35  109.44  3.000
 EL7  H19  C36  C35  109.43  3.000
 EL7  H20  C36  C37  109.38  3.000
 EL7  H19  C36  C37  109.38  3.000
 EL7  C35  C36  C37  112.99  3.000
 EL7  H22  C35  H21  105.87  3.000
 EL7  H22  C35  C43  109.26  3.000
 EL7  H21  C35  C43  109.15  3.000
 EL7  H22  C35  C36  109.30  3.000
 EL7  H21  C35  C36  109.25  3.000
 EL7  C43  C35  C36  113.72  3.000
 EL7  H24  C43  H23  105.99  3.000
 EL7  H24  C43  C42  109.48  3.000
 EL7  H23  C43  C42  109.50  3.000
 EL7  H24  C43  C35  109.40  3.000
 EL7  H23  C43  C35  109.43  3.000
 EL7  C42  C43  C35  112.82  3.000
 EL7  H26  C42  H25  105.83  3.000
 EL7  H26  C42  C41  109.25  3.000
 EL7  H25  C42  C41  109.06  3.000
 EL7  H26  C42  C43  109.28  3.000
 EL7  H25  C42  C43  109.21  3.000
 EL7  C41  C42  C43  113.90  3.000
 EL7  H28  C41  H27  106.00  3.000
 EL7  H28  C41  C40  109.50  3.000
 EL7  H27  C41  C40  109.58  3.000
 EL7  H28  C41  C42  109.40  3.000
 EL7  H27  C41  C42  109.48  3.000
 EL7  C40  C41  C42  112.66  3.000
 EL7  H30  C40  H29  105.80  3.000
 EL7  H30  C40  C41  109.16  3.000
 EL7  H29  C40  C41  109.27  3.000
 EL7  H30  C40  C7   108.97  3.000
 EL7  H29  C40  C7   109.26  3.000
 EL7  C41  C40  C7   114.05  3.000
 EL7  H32  C3   H31  106.05  3.000
 EL7  H32  C3   C2   109.64  3.000
 EL7  H31  C3   C2   109.68  3.000
 EL7  H32  C3   C4   109.47  3.000
 EL7  H31  C3   C4   109.55  3.000
 EL7  C2   C3   C4   112.25  3.000
 EL7  H34  C1   H33  105.99  3.000
 EL7  H34  C1   C20  107.77  3.000
 EL7  H33  C1   C20  110.91  3.000
 EL7  H34  C1   C2   109.78  3.000
 EL7  H33  C1   C2   110.02  3.000
 EL7  C20  C1   C2   112.16  3.000
 EL7  H35  N2   C27  116.94  3.000
 EL7  H35  N2   C20  117.99  3.000
 EL7  C27  N2   C20  124.57  3.000
 EL7  H36  C27  C26  109.38  3.000
 EL7  H36  C27  C28  107.00  3.000
 EL7  C26  C27  C28  113.62  3.000
 EL7  H36  C27  N2   107.75  3.000
 EL7  C26  C27  N2   109.83  3.000
 EL7  C28  C27  N2   109.06  3.000
 EL7  H38  C28  H37  107.54  3.000
 EL7  H38  C28  O4   111.14  3.000
 EL7  H37  C28  O4   110.84  3.000
 EL7  H38  C28  C27  107.69  3.000
 EL7  H37  C28  C27  111.37  3.000
 EL7  O4   C28  C27  108.23  3.000
 EL7  C31  O4   C28  115.10  3.000
 EL7  H39  C31  C32  110.26  3.000
 EL7  H39  C31  O9   104.87  3.000
 EL7  C32  C31  O9   109.84  3.000
 EL7  H39  C31  O4   110.81  3.000
 EL7  O9   C31  O4   112.69  3.000
 EL7  C32  C31  O4   108.35  3.000
 EL7  C30  O9   C31  114.86  3.000
 EL7  H40  C30  C34  106.96  3.000
 EL7  H40  C30  C29  107.60  3.000
 EL7  C34  C30  C29  112.43  3.000
 EL7  H40  C30  O9   110.33  3.000
 EL7  C29  C30  O9   107.90  3.000
 EL7  C34  C30  O9   111.55  3.000
 EL7  H42  C29  H41  107.21  3.000
 EL7  H42  C29  O8   111.58  3.000
 EL7  H41  C29  O8   111.67  3.000
 EL7  H42  C29  C30  109.97  3.000
 EL7  H41  C29  C30  107.79  3.000
 EL7  O8   C29  C30  108.54  3.000
 EL7  H43  O8   C29  108.03  3.000
 EL7  H44  C34  C33  108.50  3.000
 EL7  H44  C34  O7   110.91  3.000
 EL7  C33  C34  O7   111.48  3.000
 EL7  H44  C34  C30  107.55  3.000
 EL7  C33  C34  C30  109.13  3.000
 EL7  O7   C34  C30  109.17  3.000
 EL7  H45  O7   C34  107.76  3.000
 EL7  H46  C33  C32  108.88  3.000
 EL7  H46  C33  C34  108.04  3.000
 EL7  C32  C33  C34  109.63  3.000
 EL7  H46  C33  O6   110.61  3.000
 EL7  C32  C33  O6   111.85  3.000
 EL7  C34  C33  O6   107.76  3.000
 EL7  H47  C32  O5   110.97  3.000
 EL7  H47  C32  C33  108.45  3.000
 EL7  O5   C32  C33  108.20  3.000
 EL7  H47  C32  C31  106.72  3.000
 EL7  O5   C32  C31  112.69  3.000
 EL7  C33  C32  C31  109.74  3.000
 EL7  H48  O5   C32  108.85  3.000
 EL7  H49  C26  C25  109.18  3.000
 EL7  H49  C26  O3   105.25  3.000
 EL7  C25  C26  O3   109.20  3.000
 EL7  H49  C26  C27  108.18  3.000
 EL7  C25  C26  C27  112.62  3.000
 EL7  O3   C26  C27  112.10  3.000
 EL7  H50  O3   C26  108.72  3.000
 EL7  H51  C25  C24  108.68  3.000
 EL7  H51  C25  C26  106.70  3.000
 EL7  C24  C25  C26  111.32  3.000
 EL7  H51  C25  O2   104.60  3.000
 EL7  C24  C25  O2   111.46  3.000
 EL7  C26  C25  O2   113.64  3.000
 EL7  H53  C24  H52  106.17  3.000
 EL7  H53  C24  C23  110.03  3.000
 EL7  H52  C24  C23  109.41  3.000
 EL7  H53  C24  C25  108.67  3.000
 EL7  H52  C24  C25  109.41  3.000
 EL7  C23  C24  C25  112.92  3.000
 EL7  H55  C23  H54  106.73  3.000
 EL7  H55  C23  C22  109.36  3.000
 EL7  H54  C23  C22  109.24  3.000
 EL7  H55  C23  C24  109.45  3.000
 EL7  H54  C23  C24  109.80  3.000
 EL7  C22  C23  C24  112.12  3.000
 EL7  H57  C22  H56  106.64  3.000
 EL7  H57  C22  C21  111.27  3.000
 EL7  H56  C22  C21  107.84  3.000
 EL7  H57  C22  C23  109.82  3.000
 EL7  H56  C22  C23  109.64  3.000
 EL7  C21  C22  C23  111.48  3.000
 EL7  O1   C21  C22  121.59  3.000
 EL7  C22  C21  N1   115.62  3.000
 EL7  O1   C21  N1   122.78  3.000
 EL7  H59  C19  H58  106.82  3.000
 EL7  H59  C19  C18  110.03  3.000
 EL7  H58  C19  C18  109.80  3.000
 EL7  H59  C19  N1   108.84  3.000
 EL7  H58  C19  N1   107.35  3.000
 EL7  C18  C19  N1   113.73  3.000
 EL7  H61  C18  H60  106.70  3.000
 EL7  H61  C18  C17  109.64  3.000
 EL7  H60  C18  C17  109.83  3.000
 EL7  H61  C18  C19  109.31  3.000
 EL7  H60  C18  C19  109.44  3.000
 EL7  C17  C18  C19  111.79  3.000
 EL7  H63  C17  H62  106.05  3.000
 EL7  H63  C17  C16  109.39  3.000
 EL7  H62  C17  C16  109.34  3.000
 EL7  H63  C17  C18  109.44  3.000
 EL7  H62  C17  C18  109.27  3.000
 EL7  C16  C17  C18  113.11  3.000
 EL7  H65  C16  H64  106.08  3.000
 EL7  H65  C16  C15  109.22  3.000
 EL7  H64  C16  C15  109.46  3.000
 EL7  H65  C16  C17  109.41  3.000
 EL7  H64  C16  C17  109.52  3.000
 EL7  C15  C16  C17  112.92  3.000
 EL7  H67  C15  H66  106.20  3.000
 EL7  H67  C15  C14  109.28  3.000
 EL7  H66  C15  C14  109.29  3.000
 EL7  H67  C15  C16  109.65  3.000
 EL7  H66  C15  C16  109.47  3.000
 EL7  C14  C15  C16  112.74  3.000
 EL7  H69  C14  H68  106.59  3.000
 EL7  H69  C14  C13  109.72  3.000
 EL7  H68  C14  C13  109.85  3.000
 EL7  H69  C14  C15  109.15  3.000
 EL7  H68  C14  C15  109.18  3.000
 EL7  C13  C14  C15  112.19  3.000
 EL7  C8   C13  C12  118.31  3.000
 EL7  C12  C13  C14  120.81  3.000
 EL7  C8   C13  C14  120.84  3.000
 EL7  H70  C12  C11  119.63  3.000
 EL7  H70  C12  C13  119.40  3.000
 EL7  C11  C12  C13  120.98  3.000
 EL7  H71  C11  C10  120.06  3.000
 EL7  H71  C11  C12  119.80  3.000
 EL7  C10  C11  C12  120.13  3.000
 EL7  H72  C10  C9   120.26  3.000
 EL7  H72  C10  C11  120.28  3.000
 EL7  C9   C10  C11  119.46  3.000
 EL7  H73  C9   C8   119.79  3.000
 EL7  H73  C9   C10  120.06  3.000
 EL7  C8   C9   C10  120.15  3.000
 EL7  H74  C8   C9   119.56  3.000
 EL7  H74  C8   C13  119.47  3.000
 EL7  C9   C8   C13  120.97  3.000
 EL7  H76  C39  H75  107.65  3.000
 EL7  H76  C39  H16  107.66  3.000
 EL7  H75  C39  H16  107.40  3.000
 EL7  H76  C39  C38  111.72  3.000
 EL7  H75  C39  C38  111.11  3.000
 EL7  H16  C39  C38  111.10  3.000
 EL7  N2   C20  O    123.15  3.000
 EL7  O    C20  C1   121.83  3.000
 EL7  N2   C20  C1   115.02  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
 EL7  CONST_01  C10  C9   C8   C13     0.00   0.0  0
 EL7  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 EL7  CONST_03  C9   C8   C13  C12     0.00   0.0  0
 EL7  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 EL7  CONST_05  C8   C13  C12  C11     0.00   0.0  0
 EL7  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 EL7  CONST_07  C9   C8   C13  C14   180.00   0.0  0
 EL7  CONST_08  C11  C12  C13  C14   180.00   0.0  0
 EL7  CONST_09  H73  C9   C8   C13   180.00   0.0  0
 EL7  CONST_10  H71  C11  C12  C13   180.00   0.0  0
 EL7  CONST_11  H74  C8   C13  C12   180.00   0.0  0
 EL7  CONST_12  H72  C10  C11  C12   180.00   0.0  0
 EL7  CONST_13  H70  C12  C11  C10   180.00   0.0  0
 EL7  CONST_14  C27  N2   C20  C1    180.00   0.0  0
 EL7  CONST_15  C27  N2   C20  O       0.00   0.0  0
 EL7  CONST_16  C19  N1   C21  C22   180.00   0.0  0
 EL7  CONST_17  C19  N1   C21  O1      0.00   0.0  0
 EL7  CONST_18  H35  N2   C20  C1      0.00   0.0  0
 EL7  CONST_19  H13  N1   C21  C22     0.00   0.0  0
 EL7  Var_01    C8   C13  C14  C15   -92.19  30.0  2
 EL7  Var_02    C13  C14  C15  C16   178.48  30.0  3
 EL7  Var_03    H37  C28  O4   C31    71.00  30.0  3
 EL7  Var_04    C3   C4   C5   C6   -178.10  30.0  1
 EL7  Var_05    C41  C40  C7   C6    179.31  30.0  3
 EL7  Var_06    C2   C3   C4   C5    179.60  30.0  1
 EL7  Var_07    C40  C7   C6   C5   -178.49  30.0  3
 EL7  Var_08    C4   C5   C6   C7    179.09  30.0  3
 EL7  Var_09    C42  C41  C40  C7   -178.89  30.0  3
 EL7  Var_10    C1   C2   C3   C4   -177.99  30.0  1
 EL7  Var_11    N2   C20  C1   C2    137.15  30.0  3
 EL7  Var_12    C23  C22  C21  N1   -121.87  30.0  2
 EL7  Var_13    C17  C18  C19  N1    177.68  30.0  3
 EL7  Var_14    C35  C36  C37  C38  -179.99  30.0  1
 EL7  Var_15    C43  C35  C36  C37  -179.64  30.0  3
 EL7  Var_16    C39  C38  C37  C36  -179.89  30.0  1
 EL7  Var_17    C42  C43  C35  C36   179.89  30.0  1
 EL7  Var_18    C41  C42  C43  C35  -179.31  30.0  1
 EL7  Var_19    C40  C41  C42  C43   179.66  30.0  3
 EL7  Var_20    C20  C1   C2   C3   -179.01  30.0  1
 EL7  Var_21    C22  C23  C24  C25  -177.24  30.0  3
 EL7  Var_22    C21  C22  C23  C24  -178.55  30.0  2
 EL7  Var_23    C18  C19  N1   C21    86.38  30.0  3
 EL7  Var_24    C16  C17  C18  C19  -179.73  30.0  1
 EL7  Var_25    C15  C16  C17  C18   178.52  30.0  3
 EL7  Var_26    C14  C15  C16  C17   179.79  30.0  3
 EL7  Var_27    H16  C39  C38  C37   -59.44  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EL7  chir_01  C27  C28  N2   C26  positiv
 EL7  chir_02  C31  O9   O4   C32  positiv
 EL7  chir_03  C30  O9   C29  C34  positiv
 EL7  chir_04  C34  O7   C30  C33  negativ
 EL7  chir_05  C33  O6   C34  C32  negativ
 EL7  chir_06  C32  O5   C33  C31  positiv
 EL7  chir_07  C26  O3   C27  C25  negativ
 EL7  chir_08  C25  O2   C26  C24  negativ

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
 EL7  plan-1  C14  0.020
 EL7  plan-1  C13  0.020
 EL7  plan-1  C12  0.020
 EL7  plan-1  C11  0.020
 EL7  plan-1  C10  0.020
 EL7  plan-1  C9   0.020
 EL7  plan-1  C8   0.020
 EL7  plan-1  H70  0.020
 EL7  plan-1  H71  0.020
 EL7  plan-1  H72  0.020
 EL7  plan-1  H73  0.020
 EL7  plan-1  H74  0.020
 EL7  plan-2  C1   0.020
 EL7  plan-2  O    0.020
 EL7  plan-2  N2   0.020
 EL7  plan-2  C27  0.020
 EL7  plan-2  H35  0.020
 EL7  plan-2  C20  0.020
 EL7  plan-3  N1   0.020
 EL7  plan-3  C22  0.020
 EL7  plan-3  C21  0.020
 EL7  plan-3  O1   0.020
 EL7  plan-3  C19  0.020
 EL7  plan-3  H13  0.020

