# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 20:45:41 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=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)Nc2cccc(CCCCC)c2
#
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
 ELG  ELG  '(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)'  ligand  101  45  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ELG
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
 ELG  N    N  NH1   0  -0.639  -2.8594   0.3104   0.8376
 ELG  C    C  CH2   0  -0.127  -3.3451  -1.8344   1.8531
 ELG  O    O  O     0  -0.470   5.1946   1.0877   2.6007
 ELG  C25  C  CH3   0  -0.663  -9.2130   7.3883  -2.1451
 ELG  C24  C  CH2   0  -0.419  -8.5157   6.7096  -0.9747
 ELG  C23  C  CH2   0  -0.407  -7.4707   5.6909  -1.4141
 ELG  C22  C  CH2   0  -0.412  -6.7734   5.0079  -0.2455
 ELG  C21  C  CH2   0  -0.418  -5.7293   3.9843  -0.6739
 ELG  C20  C  CH2   0  -0.408  -5.0695   3.2924   0.5110
 ELG  C19  C  CH2   0  -0.585  -4.0246   2.2765   0.0780
 ELG  C30  C  C     0   0.580  -3.4954   1.4335   1.2201
 ELG  O2   O  O     0  -0.504  -3.6289   1.7547   2.3922
 ELG  C1   C  CH1   0  -0.183  -2.3475  -0.6892   1.7481
 ELG  OC1  O  O2    0  -0.495  -3.4707  -2.4458   0.5846
 ELG  CG1  C  CH1   0   0.254  -4.6452  -3.1623   0.3947
 ELG  OG   O  O2    0  -0.499  -5.7642  -2.3298   0.2517
 ELG  CG   C  CH1   0  -0.012  -5.7253  -1.4727  -0.8773
 ELG  CG5  C  CH2   0  -0.160  -6.9415  -0.5738  -0.8311
 ELG  OG6  O  OH1   0  -0.656  -6.8344   0.2605   0.2982
 ELG  CG4  C  CH1   0  -0.002  -5.6268  -2.2640  -2.1732
 ELG  OG5  O  OH1   0  -0.673  -6.8158  -2.9916  -2.3629
 ELG  CG3  C  CH1   0   0.004  -4.4077  -3.1809  -2.0990
 ELG  OG4  O  OH1   0  -0.677  -4.3851  -3.9599  -3.2720
 ELG  CG2  C  CH1   0  -0.017  -4.4876  -4.0452  -0.8472
 ELG  OG3  O  OH1   0  -0.669  -3.3356  -4.8497  -0.7947
 ELG  C2   C  CH1   0   0.030  -0.9418  -1.1395   1.2994
 ELG  O1   O  OH1   0  -0.657  -0.6119  -2.4097   1.8096
 ELG  C3   C  CH1   0   0.017   0.1615  -0.1340   1.6900
 ELG  O32  O  OH1   0  -0.654  -0.1984   1.2104   1.4753
 ELG  C4   C  CH2   0  -0.456   1.4859  -0.4774   1.0133
 ELG  C5   C  CH2   0  -0.416   2.6600   0.3271   1.5570
 ELG  C6   C  CH2   0  -0.597   3.9688  -0.0761   0.8948
 ELG  C7   C  C     0   0.559   5.1791   0.6269   1.4733
 ELG  N1   N  NH1   0  -0.750   6.2418   0.6638   0.6272
 ELG  C18  C  CR6   0   0.392   7.5440   1.1231   0.8510
 ELG  C13  C  CR16  0  -0.419   8.4821   0.8487  -0.1479
 ELG  C17  C  CR16  0  -0.336   7.9457   1.8322   1.9839
 ELG  C16  C  CR16  0  -0.230   9.2690   2.2402   2.0901
 ELG  C15  C  CR16  0  -0.331  10.1951   1.9609   1.0981
 ELG  C14  C  CR6   0   0.152   9.8038   1.2581  -0.0398
 ELG  C8   C  CH2   0  -0.507  10.8029   0.8925  -1.1010
 ELG  C9   C  CH2   0  -0.409  11.4661  -0.4575  -0.8207
 ELG  C10  C  CH2   0  -0.411  12.4912  -0.8425  -1.8787
 ELG  C11  C  CH2   0  -0.419  13.1478  -2.1913  -1.6113
 ELG  C12  C  CH3   0  -0.662  14.1735  -2.5681  -2.6709
 ELG  H1   H  HNH1  0   0.392  -2.8518   0.0793  -0.1430
 ELG  H3   H  HCH2  0   0.228  -4.2989  -1.4122   2.1859
 ELG  H4   H  HCH3  0   0.216  -9.7278   6.6597  -2.7742
 ELG  H5   H  HCH3  0   0.226  -9.9541   8.1126  -1.8050
 ELG  H6   H  HCH3  0   0.216  -8.4979   7.9186  -2.7767
 ELG  H7   H  HCH2  0   0.210  -8.0386   7.4655  -0.3432
 ELG  H8   H  HCH2  0   0.210  -9.2588   6.2133  -0.3428
 ELG  H9   H  HCH2  0   0.206  -7.9477   4.9338  -2.0465
 ELG  H10  H  HCH2  0   0.206  -6.7250   6.1866  -2.0456
 ELG  H11  H  HCH2  0   0.207  -6.2978   5.7652   0.3873
 ELG  H12  H  HCH2  0   0.206  -7.5220   4.5149   0.3846
 ELG  H13  H  HCH2  0   0.208  -6.2022   3.2304  -1.3134
 ELG  H14  H  HCH2  0   0.209  -4.9694   4.4754  -1.2916
 ELG  H15  H  HCH2  0   0.216  -4.6138   4.0396   1.1654
 ELG  H16  H  HCH2  0   0.219  -5.8392   2.7906   1.1017
 ELG  H17  H  HCH2  0   0.249  -4.4486   1.6185  -0.6853
 ELG  H18  H  HCH2  0   0.262  -3.1790   2.7835  -0.3990
 ELG  H19  H  HCH1  0   0.265  -2.2820  -0.2338   2.7397
 ELG  H20  H  HCH1  0   0.229  -4.8655  -3.7878   1.2715
 ELG  H21  H  HCH1  0   0.221  -4.8400  -0.8266  -0.8378
 ELG  H22  H  HCH2  0   0.201  -6.9623   0.0051  -1.7639
 ELG  H23  H  HCH2  0   0.207  -7.8569  -1.1765  -0.8041
 ELG  H24  H  HOH1  0   0.454  -7.5947   0.8480   0.3061
 ELG  H25  H  HCH1  0   0.232  -5.4707  -1.5440  -2.9909
 ELG  H26  H  HOH1  0   0.451  -6.6819  -3.5889  -3.1068
 ELG  H27  H  HCH1  0   0.216  -3.5118  -2.5463  -2.0383
 ELG  H28  H  HOH1  0   0.454  -3.7340  -4.6607  -3.1570
 ELG  H29  H  HCH1  0   0.229  -5.3926  -4.6629  -0.9136
 ELG  H30  H  HOH1  0   0.459  -3.5180  -5.6169  -0.2439
 ELG  H31  H  HCH1  0   0.229  -0.9496  -1.2586   0.2088
 ELG  H32  H  HOH1  0   0.445  -0.4825  -2.3365   2.7620
 ELG  H33  H  HCH1  0   0.220   0.2933  -0.2177   2.7780
 ELG  H34  H  HOH1  0   0.440  -0.3106   1.3513   0.5291
 ELG  H35  H  HCH2  0   0.230   1.6867  -1.5439   1.1440
 ELG  H36  H  HCH2  0   0.223   1.3845  -0.3165  -0.0673
 ELG  H37  H  HCH2  0   0.230   2.4871   1.3950   1.4067
 ELG  H38  H  HCH2  0   0.227   2.7325   0.1706   2.6359
 ELG  H39  H  HCH2  0   0.276   4.1287  -1.1536   1.0185
 ELG  H40  H  HCH2  0   0.260   3.9168   0.0939  -0.1845
 ELG  H41  H  HNH1  0   0.414   6.0952   0.2416  -0.2773
 ELG  H42  H  HCR6  0   0.257   8.1694   0.3010  -1.0317
 ELG  H43  H  HCR6  0   0.275   7.2474   2.0698   2.7688
 ELG  H44  H  HCR6  0   0.253   9.5750   2.7921   2.9699
 ELG  H45  H  HCR6  0   0.244  11.2219   2.2901   1.2031
 ELG  H46  H  HCH2  0   0.237  10.3148   0.8567  -2.0790
 ELG  H47  H  HCH2  0   0.238  11.5734   1.6659  -1.1634
 ELG  H48  H  HCH2  0   0.220  11.9478  -0.4261   0.1622
 ELG  H49  H  HCH2  0   0.220  10.6932  -1.2305  -0.7582
 ELG  H50  H  HCH2  0   0.210  12.0098  -0.8622  -2.8629
 ELG  H51  H  HCH2  0   0.210  13.2644  -0.0683  -1.9352
 ELG  H52  H  HCH2  0   0.211  13.6256  -2.1714  -0.6268
 ELG  H53  H  HCH2  0   0.211  12.3759  -2.9651  -1.5576
 ELG  H54  H  HCH3  0   0.216  13.7140  -2.6259  -3.6595
 ELG  H55  H  HCH3  0   0.216  14.9756  -1.8296  -2.7254
 ELG  H56  H  HCH3  0   0.226  14.6299  -3.5365  -2.4622
 ELG  H2   H  HCH2  0   0.216  -3.0324  -2.5687   2.6030

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
 ELG  C12  C11  single    1.522  0.020  1.522
 ELG  C11  C10  single    1.524  0.020  1.524
 ELG  C10  C9   single    1.523  0.020  1.523
 ELG  C9   C8   single    1.530  0.020  1.530
 ELG  C8   C14  single    1.503  0.020  1.503
 ELG  C14  C15  aromatic  1.393  0.020  1.393
 ELG  C14  C13  aromatic  1.388  0.020  1.388
 ELG  C15  C16  aromatic  1.386  0.020  1.386
 ELG  C13  C18  aromatic  1.397  0.020  1.397
 ELG  C16  C17  aromatic  1.389  0.020  1.389
 ELG  C18  C17  aromatic  1.396  0.020  1.396
 ELG  C18  N1   single    1.399  0.020  1.399
 ELG  N1   C7   single    1.359  0.020  1.359
 ELG  O    C7   double    1.218  0.020  1.218
 ELG  C7   C6   single    1.514  0.020  1.514
 ELG  C25  C24  single    1.522  0.020  1.522
 ELG  C6   C5   single    1.521  0.020  1.521
 ELG  C5   C4   single    1.524  0.020  1.524
 ELG  C24  C23  single    1.524  0.020  1.524
 ELG  C23  C22  single    1.523  0.020  1.523
 ELG  C4   C3   single    1.526  0.020  1.526
 ELG  O32  C3   single    1.408  0.020  1.408
 ELG  C3   C2   single    1.543  0.020  1.543
 ELG  C22  C21  single    1.524  0.020  1.524
 ELG  O1   C2   single    1.408  0.020  1.408
 ELG  C21  C20  single    1.523  0.020  1.523
 ELG  C20  C19  single    1.520  0.020  1.520
 ELG  C2   C1   single    1.543  0.020  1.543
 ELG  O2   C30  double    1.223  0.020  1.223
 ELG  C1   N    single    1.446  0.020  1.446
 ELG  C1   C    single    1.522  0.020  1.522
 ELG  C30  N    single    1.346  0.020  1.346
 ELG  C30  C19  single    1.515  0.020  1.515
 ELG  C    OC1  single    1.414  0.020  1.414
 ELG  OC1  CG1  single    1.389  0.020  1.389
 ELG  OG3  CG2  single    1.406  0.020  1.406
 ELG  CG1  CG2  single    1.532  0.020  1.532
 ELG  CG1  OG   single    1.402  0.020  1.402
 ELG  CG2  CG3  single    1.523  0.020  1.523
 ELG  OG   CG   single    1.418  0.020  1.418
 ELG  CG3  CG4  single    1.527  0.020  1.527
 ELG  CG3  OG4  single    1.408  0.020  1.408
 ELG  CG   CG4  single    1.522  0.020  1.522
 ELG  CG   CG5  single    1.513  0.020  1.513
 ELG  OG6  CG5  single    1.408  0.020  1.408
 ELG  CG4  OG5  single    1.407  0.020  1.407
 ELG  N    H1   single    0.860  0.020  1.020
 ELG  C    H2   single    0.970  0.020  1.090
 ELG  C    H3   single    0.970  0.020  1.090
 ELG  C25  H4   single    0.970  0.020  1.090
 ELG  C25  H5   single    0.970  0.020  1.090
 ELG  C25  H6   single    0.970  0.020  1.090
 ELG  C24  H7   single    0.970  0.020  1.090
 ELG  C24  H8   single    0.970  0.020  1.090
 ELG  C23  H9   single    0.970  0.020  1.090
 ELG  C23  H10  single    0.970  0.020  1.090
 ELG  C22  H11  single    0.970  0.020  1.090
 ELG  C22  H12  single    0.970  0.020  1.090
 ELG  C21  H13  single    0.970  0.020  1.090
 ELG  C21  H14  single    0.970  0.020  1.090
 ELG  C20  H15  single    0.970  0.020  1.090
 ELG  C20  H16  single    0.970  0.020  1.090
 ELG  C19  H17  single    0.970  0.020  1.090
 ELG  C19  H18  single    0.970  0.020  1.090
 ELG  C1   H19  single    0.970  0.020  1.090
 ELG  CG1  H20  single    0.970  0.020  1.090
 ELG  CG   H21  single    0.970  0.020  1.090
 ELG  CG5  H22  single    0.970  0.020  1.090
 ELG  CG5  H23  single    0.970  0.020  1.090
 ELG  OG6  H24  single    0.850  0.020  0.980
 ELG  CG4  H25  single    0.970  0.020  1.090
 ELG  OG5  H26  single    0.850  0.020  0.980
 ELG  CG3  H27  single    0.970  0.020  1.090
 ELG  OG4  H28  single    0.850  0.020  0.980
 ELG  CG2  H29  single    0.970  0.020  1.090
 ELG  OG3  H30  single    0.850  0.020  0.980
 ELG  C2   H31  single    0.970  0.020  1.090
 ELG  O1   H32  single    0.850  0.020  0.980
 ELG  C3   H33  single    0.970  0.020  1.090
 ELG  O32  H34  single    0.850  0.020  0.980
 ELG  C4   H35  single    0.970  0.020  1.090
 ELG  C4   H36  single    0.970  0.020  1.090
 ELG  C5   H37  single    0.970  0.020  1.090
 ELG  C5   H38  single    0.970  0.020  1.090
 ELG  C6   H39  single    0.970  0.020  1.090
 ELG  C6   H40  single    0.970  0.020  1.090
 ELG  N1   H41  single    0.860  0.020  1.020
 ELG  C13  H42  single    0.930  0.020  1.080
 ELG  C17  H43  single    0.930  0.020  1.080
 ELG  C16  H44  single    0.930  0.020  1.080
 ELG  C15  H45  single    0.930  0.020  1.080
 ELG  C8   H46  single    0.970  0.020  1.090
 ELG  C8   H47  single    0.970  0.020  1.090
 ELG  C9   H48  single    0.970  0.020  1.090
 ELG  C9   H49  single    0.970  0.020  1.090
 ELG  C10  H50  single    0.970  0.020  1.090
 ELG  C10  H51  single    0.970  0.020  1.090
 ELG  C11  H52  single    0.970  0.020  1.090
 ELG  C11  H53  single    0.970  0.020  1.090
 ELG  C12  H54  single    0.970  0.020  1.090
 ELG  C12  H55  single    0.970  0.020  1.090
 ELG  C12  H56  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
 ELG  H1   N    C1   116.85  3.000
 ELG  H1   N    C30  118.13  3.000
 ELG  C1   N    C30  124.41  3.000
 ELG  H3   C    H2   107.41  3.000
 ELG  H3   C    OC1  111.23  3.000
 ELG  H2   C    OC1  110.47  3.000
 ELG  H3   C    C1   107.56  3.000
 ELG  H2   C    C1   111.38  3.000
 ELG  OC1  C    C1   108.76  3.000
 ELG  H6   C25  H5   107.63  3.000
 ELG  H6   C25  H4   107.44  3.000
 ELG  H5   C25  H4   107.61  3.000
 ELG  H6   C25  C24  111.19  3.000
 ELG  H5   C25  C24  111.57  3.000
 ELG  H4   C25  C24  111.20  3.000
 ELG  H8   C24  H7   106.02  3.000
 ELG  H8   C24  C23  109.20  3.000
 ELG  H7   C24  C23  109.21  3.000
 ELG  H8   C24  C25  109.58  3.000
 ELG  H7   C24  C25  109.60  3.000
 ELG  C23  C24  C25  112.99  3.000
 ELG  H10  C23  H9   106.04  3.000
 ELG  H10  C23  C22  109.49  3.000
 ELG  H9   C23  C22  109.42  3.000
 ELG  H10  C23  C24  109.29  3.000
 ELG  H9   C23  C24  109.25  3.000
 ELG  C22  C23  C24  113.12  3.000
 ELG  H12  C22  H11  105.98  3.000
 ELG  H12  C22  C21  109.13  3.000
 ELG  H11  C22  C21  109.23  3.000
 ELG  H12  C22  C23  109.29  3.000
 ELG  H11  C22  C23  109.40  3.000
 ELG  C21  C22  C23  113.54  3.000
 ELG  H14  C21  H13  106.18  3.000
 ELG  H14  C21  C20  109.99  3.000
 ELG  H13  C21  C20  109.18  3.000
 ELG  H14  C21  C22  109.43  3.000
 ELG  H13  C21  C22  109.30  3.000
 ELG  C20  C21  C22  112.55  3.000
 ELG  H16  C20  H15  106.51  3.000
 ELG  H16  C20  C19  109.35  3.000
 ELG  H15  C20  C19  109.93  3.000
 ELG  H16  C20  C21  108.92  3.000
 ELG  H15  C20  C21  109.63  3.000
 ELG  C19  C20  C21  112.32  3.000
 ELG  H18  C19  H17  105.90  3.000
 ELG  H18  C19  C30  108.44  3.000
 ELG  H17  C19  C30  109.08  3.000
 ELG  H18  C19  C20  110.20  3.000
 ELG  H17  C19  C20  109.54  3.000
 ELG  C30  C19  C20  113.40  3.000
 ELG  O2   C30  C19  122.58  3.000
 ELG  C19  C30  N    114.53  3.000
 ELG  O2   C30  N    122.90  3.000
 ELG  H19  C1   C2   109.32  3.000
 ELG  H19  C1   C    106.86  3.000
 ELG  C2   C1   C    113.42  3.000
 ELG  H19  C1   N    107.73  3.000
 ELG  C    C1   N    109.36  3.000
 ELG  C2   C1   N    109.95  3.000
 ELG  CG1  OC1  C    114.89  3.000
 ELG  H20  CG1  CG2  109.83  3.000
 ELG  H20  CG1  OG   105.03  3.000
 ELG  CG2  CG1  OG   109.98  3.000
 ELG  H20  CG1  OC1  110.73  3.000
 ELG  OG   CG1  OC1  112.49  3.000
 ELG  CG2  CG1  OC1  108.73  3.000
 ELG  CG   OG   CG1  114.72  3.000
 ELG  H21  CG   CG4  106.55  3.000
 ELG  H21  CG   CG5  107.32  3.000
 ELG  CG4  CG   CG5  112.76  3.000
 ELG  H21  CG   OG   110.46  3.000
 ELG  CG5  CG   OG   108.22  3.000
 ELG  CG4  CG   OG   111.44  3.000
 ELG  H23  CG5  H22  107.15  3.000
 ELG  H23  CG5  OG6  111.68  3.000
 ELG  H22  CG5  OG6  111.74  3.000
 ELG  H23  CG5  CG   110.20  3.000
 ELG  H22  CG5  CG   107.61  3.000
 ELG  OG6  CG5  CG   108.38  3.000
 ELG  H24  OG6  CG5  107.98  3.000
 ELG  H25  CG4  CG3  108.40  3.000
 ELG  H25  CG4  OG5  110.98  3.000
 ELG  CG3  CG4  OG5  111.76  3.000
 ELG  H25  CG4  CG   107.56  3.000
 ELG  OG5  CG4  CG   109.21  3.000
 ELG  CG3  CG4  CG   108.81  3.000
 ELG  H26  OG5  CG4  107.90  3.000
 ELG  H27  CG3  CG2  108.95  3.000
 ELG  H27  CG3  OG4  110.62  3.000
 ELG  CG2  CG3  OG4  111.81  3.000
 ELG  H27  CG3  CG4  107.85  3.000
 ELG  OG4  CG3  CG4  107.73  3.000
 ELG  CG2  CG3  CG4  109.79  3.000
 ELG  H28  OG4  CG3  108.29  3.000
 ELG  H29  CG2  OG3  110.83  3.000
 ELG  H29  CG2  CG3  108.23  3.000
 ELG  OG3  CG2  CG3  108.20  3.000
 ELG  H29  CG2  CG1  106.77  3.000
 ELG  CG3  CG2  CG1  110.16  3.000
 ELG  OG3  CG2  CG1  112.57  3.000
 ELG  H30  OG3  CG2  108.81  3.000
 ELG  H31  C2   C3   109.12  3.000
 ELG  H31  C2   O1   105.30  3.000
 ELG  C3   C2   O1   109.18  3.000
 ELG  H31  C2   C1   108.32  3.000
 ELG  O1   C2   C1   111.80  3.000
 ELG  C3   C2   C1   112.81  3.000
 ELG  H32  O1   C2   108.72  3.000
 ELG  H33  C3   C4   108.52  3.000
 ELG  H33  C3   O32  104.73  3.000
 ELG  C4   C3   O32  111.65  3.000
 ELG  H33  C3   C2   106.66  3.000
 ELG  O32  C3   C2   113.62  3.000
 ELG  C4   C3   C2   111.20  3.000
 ELG  H34  O32  C3   108.62  3.000
 ELG  H36  C4   H35  106.13  3.000
 ELG  H36  C4   C5   110.20  3.000
 ELG  H35  C4   C5   109.33  3.000
 ELG  H36  C4   C3   108.87  3.000
 ELG  H35  C4   C3   109.02  3.000
 ELG  C5   C4   C3   113.05  3.000
 ELG  H38  C5   H37  106.65  3.000
 ELG  H38  C5   C6   109.56  3.000
 ELG  H37  C5   C6   109.60  3.000
 ELG  H38  C5   C4   109.14  3.000
 ELG  H37  C5   C4   110.19  3.000
 ELG  C6   C5   C4   111.57  3.000
 ELG  H40  C6   H39  105.72  3.000
 ELG  H40  C6   C7   110.05  3.000
 ELG  H39  C6   C7   107.25  3.000
 ELG  H40  C6   C5   110.33  3.000
 ELG  H39  C6   C5   109.69  3.000
 ELG  C7   C6   C5   113.47  3.000
 ELG  N1   C7   C6   113.56  3.000
 ELG  C6   C7   O    122.64  3.000
 ELG  N1   C7   O    123.78  3.000
 ELG  H41  N1   C18  114.59  3.000
 ELG  H41  N1   C7   115.67  3.000
 ELG  C18  N1   C7   129.60  3.000
 ELG  C17  C18  C13  119.13  3.000
 ELG  C17  C18  N1   124.38  3.000
 ELG  C13  C18  N1   116.49  3.000
 ELG  H42  C13  C14  119.11  3.000
 ELG  H42  C13  C18  119.17  3.000
 ELG  C14  C13  C18  121.72  3.000
 ELG  H43  C17  C16  119.81  3.000
 ELG  H43  C17  C18  121.13  3.000
 ELG  C16  C17  C18  119.05  3.000
 ELG  H44  C16  C15  119.72  3.000
 ELG  H44  C16  C17  118.76  3.000
 ELG  C15  C16  C17  121.52  3.000
 ELG  H45  C15  C14  119.90  3.000
 ELG  H45  C15  C16  120.19  3.000
 ELG  C14  C15  C16  119.92  3.000
 ELG  C8   C14  C15  120.85  3.000
 ELG  C15  C14  C13  118.67  3.000
 ELG  C8   C14  C13  120.43  3.000
 ELG  H47  C8   H46  106.66  3.000
 ELG  H47  C8   C9   109.21  3.000
 ELG  H46  C8   C9   109.17  3.000
 ELG  H47  C8   C14  109.68  3.000
 ELG  H46  C8   C14  110.04  3.000
 ELG  C9   C8   C14  111.94  3.000
 ELG  H49  C9   H48  106.23  3.000
 ELG  H49  C9   C10  109.66  3.000
 ELG  H48  C9   C10  109.56  3.000
 ELG  H49  C9   C8   109.11  3.000
 ELG  H48  C9   C8   109.25  3.000
 ELG  C10  C9   C8   112.81  3.000
 ELG  H51  C10  H50  106.04  3.000
 ELG  H51  C10  C11  109.29  3.000
 ELG  H50  C10  C11  109.33  3.000
 ELG  H51  C10  C9   109.41  3.000
 ELG  H50  C10  C9   109.45  3.000
 ELG  C11  C10  C9   113.08  3.000
 ELG  H53  C11  H52  106.06  3.000
 ELG  H53  C11  C12  109.54  3.000
 ELG  H52  C11  C12  109.66  3.000
 ELG  H53  C11  C10  109.30  3.000
 ELG  H52  C11  C10  109.26  3.000
 ELG  C12  C11  C10  112.79  3.000
 ELG  H56  C12  H55  107.62  3.000
 ELG  H56  C12  H54  107.60  3.000
 ELG  H55  C12  H54  107.45  3.000
 ELG  H56  C12  C11  111.63  3.000
 ELG  H55  C12  C11  111.25  3.000
 ELG  H54  C12  C11  111.09  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
 ELG  CONST_01  C15  C14  C13  C18     0.00   0.0  0
 ELG  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 ELG  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 ELG  CONST_04  C16  C17  C18  C13     0.00   0.0  0
 ELG  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 ELG  CONST_06  C14  C13  C18  C17     0.00   0.0  0
 ELG  CONST_07  C14  C13  C18  N1    180.00   0.0  0
 ELG  CONST_08  C16  C17  C18  N1    180.00   0.0  0
 ELG  CONST_09  C8   C14  C13  C18   180.00   0.0  0
 ELG  CONST_10  C8   C14  C15  C16   180.00   0.0  0
 ELG  CONST_11  H44  C16  C17  C18   180.00   0.0  0
 ELG  CONST_12  H45  C15  C14  C13   180.00   0.0  0
 ELG  CONST_13  H43  C17  C18  C13   180.00   0.0  0
 ELG  CONST_14  H42  C13  C18  C17   180.00   0.0  0
 ELG  CONST_15  C13  C18  N1   C7    180.00   0.0  0
 ELG  CONST_16  C17  C18  N1   C7      0.00   0.0  0
 ELG  CONST_17  H41  N1   C18  C13     0.00   0.0  0
 ELG  CONST_18  C18  N1   C7   O       0.00   0.0  0
 ELG  CONST_19  C18  N1   C7   C6    180.00   0.0  0
 ELG  CONST_20  C1   N    C30  C19   180.00   0.0  0
 ELG  CONST_21  C1   N    C30  O2      0.00   0.0  0
 ELG  CONST_22  H1   N    C30  C19     0.00   0.0  0
 ELG  Var_01    C9   C8   C14  C13   -88.40  30.0  2
 ELG  Var_02    C10  C9   C8   C14  -179.54  30.0  1
 ELG  Var_03    H2   C    OC1  CG1    79.28  30.0  1
 ELG  Var_04    C20  C19  C30  N     162.96  30.0  3
 ELG  Var_05    C5   C6   C7   O      23.74  30.0  3
 ELG  Var_06    C22  C23  C24  C25  -179.88  30.0  3
 ELG  Var_07    C21  C22  C23  C24   179.83  30.0  3
 ELG  Var_08    C20  C21  C22  C23  -178.67  30.0  3
 ELG  Var_09    C19  C20  C21  C22  -179.76  30.0  3
 ELG  Var_10    C30  C19  C20  C21  -171.72  30.0  3
 ELG  Var_11    C6   C5   C4   C3    177.99  30.0  3
 ELG  Var_12    C7   C6   C5   C4   -175.87  30.0  2
 ELG  Var_13    C11  C10  C9   C8   -179.56  30.0  1
 ELG  Var_14    C12  C11  C10  C9   -179.86  30.0  1
 ELG  Var_15    H4   C25  C24  C23    59.93  30.0  3
 ELG  Var_16    H54  C12  C11  C10   -59.79  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
 ELG  chir_01  C1   C2   N    C    negativ
 ELG  chir_02  CG1  OC1  OG   CG2  negativ
 ELG  chir_03  CG   OG   CG5  CG4  positiv
 ELG  chir_04  CG4  OG5  CG   CG3  negativ
 ELG  chir_05  CG3  OG4  CG4  CG2  negativ
 ELG  chir_06  CG2  OG3  CG3  CG1  positiv
 ELG  chir_07  C2   O1   C3   C1   positiv
 ELG  chir_08  C3   O32  C2   C4   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
 ELG  plan-1  N1   0.020
 ELG  plan-1  C18  0.020
 ELG  plan-1  C13  0.020
 ELG  plan-1  C17  0.020
 ELG  plan-1  C16  0.020
 ELG  plan-1  C15  0.020
 ELG  plan-1  C14  0.020
 ELG  plan-1  C8   0.020
 ELG  plan-1  H42  0.020
 ELG  plan-1  H43  0.020
 ELG  plan-1  H44  0.020
 ELG  plan-1  H45  0.020
 ELG  plan-2  O    0.020
 ELG  plan-2  C6   0.020
 ELG  plan-2  C7   0.020
 ELG  plan-2  N1   0.020
 ELG  plan-2  C18  0.020
 ELG  plan-2  H41  0.020
 ELG  plan-3  N    0.020
 ELG  plan-3  C19  0.020
 ELG  plan-3  C30  0.020
 ELG  plan-3  O2   0.020
 ELG  plan-3  C1   0.020
 ELG  plan-3  H1   0.020

