# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 17:18:30 2021
#   Inital geometry file: a 251 line input string
#   Ligand name: [(2~{S})-2-octadecanoyloxypropyl] octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC
#
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
 EL6  EL6  '[(2~{S})-2-octadecanoyloxypropyl] octadecanoate'  ligand  119  43  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EL6
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
 EL6  C1   C  CH3   0  -0.685  105.4528  134.1427  108.6793
 EL6  C2   C  CH1   0  -0.029  106.3621  133.3809  109.6215
 EL6  C3   C  CH2   0  -0.168  106.7734  132.0439  109.0422
 EL6  O31  O  O2    0  -0.458  107.6612  131.4399  109.9802
 EL6  O32  O  O     0  -0.449  108.2418  129.8447  108.5322
 EL6  C31  C  C     0   0.604  108.3818  130.3920  109.5970
 EL6  C32  C  CH2   0  -0.592  109.3939  130.0176  110.6455
 EL6  C33  C  CH2   0  -0.430  110.1249  128.7149  110.3680
 EL6  C34  C  CH2   0  -0.425  111.2376  128.4669  111.3787
 EL6  C35  C  CH2   0  -0.417  111.9488  127.1391  111.1593
 EL6  C36  C  CH2   0  -0.413  113.1473  126.9406  112.0782
 EL6  C37  C  CH2   0  -0.420  113.7637  125.5521  111.9628
 EL6  C38  C  CH2   0  -0.419  115.0248  125.3870  112.8044
 EL6  C39  C  CH2   0  -0.420  115.5428  123.9544  112.8833
 EL6  C3A  C  CH2   0  -0.423  115.9205  123.3402  111.5392
 EL6  C3B  C  CH2   0  -0.419  116.5382  121.9540  111.6899
 EL6  C3C  C  CH2   0  -0.424  116.8081  121.2366  110.3690
 EL6  C3D  C  CH2   0  -0.436  115.5379  120.8083  109.6412
 EL6  C3E  C  CH2   0  -0.422  115.7916  119.9501  108.4039
 EL6  C3F  C  CH2   0  -0.435  116.6495  120.6052  107.3217
 EL6  C3G  C  CH2   0  -0.422  116.0832  121.9193  106.7953
 EL6  C3H  C  CH2   0  -0.422  116.9194  122.5599  105.6891
 EL6  C3I  C  CH3   0  -0.667  117.0040  121.7337  104.4117
 EL6  O21  O  O2    0  -0.454  107.5889  134.0918  109.8345
 EL6  O22  O  O     0  -0.459  106.7835  135.2554  111.5633
 EL6  C21  C  C     0   0.594  107.7091  134.9168  110.8668
 EL6  C22  C  CH2   0  -0.561  109.1432  135.3097  111.0960
 EL6  C23  C  CH2   0  -0.451  109.9524  135.6481  109.8455
 EL6  C24  C  CH2   0  -0.433  111.4435  135.7916  110.1399
 EL6  C25  C  CH2   0  -0.434  112.1288  134.5044  110.5988
 EL6  C26  C  CH2   0  -0.422  112.0144  133.3578  109.5994
 EL6  C27  C  CH2   0  -0.431  112.8944  132.1649  109.9478
 EL6  C28  C  CH2   0  -0.446  112.8103  131.0405  108.9197
 EL6  C29  C  CH2   0  -0.437  113.8462  129.9237  109.1190
 EL6  C2A  C  CH2   0  -0.421  115.0484  130.0312  108.1827
 EL6  C2B  C  CH2   0  -0.422  115.8556  131.3139  108.3399
 EL6  C2C  C  CH2   0  -0.417  117.0094  131.4106  107.3486
 EL6  C2D  C  CH2   0  -0.416  117.8834  132.6493  107.5225
 EL6  C2E  C  CH2   0  -0.423  117.1504  133.9703  107.3117
 EL6  C2F  C  CH2   0  -0.419  118.0880  135.1722  107.3641
 EL6  C2G  C  CH2   0  -0.414  117.3881  136.5238  107.2510
 EL6  C2H  C  CH2   0  -0.423  116.6940  136.7632  105.9142
 EL6  C2I  C  CH3   0  -0.660  116.0778  138.1520  105.8125
 EL6  H1   H  HCH3  0   0.244  104.5451  133.5703  108.4881
 EL6  H2   H  HCH3  0   0.254  105.1575  135.0966  109.1134
 EL6  H3   H  HCH3  0   0.238  105.9426  134.3329  107.7236
 EL6  H4   H  HCH1  0   0.255  105.8589  133.2260  110.5793
 EL6  H5   H  HCH2  0   0.250  105.8889  131.4209  108.8914
 EL6  H6   H  HCH2  0   0.242  107.2644  132.1778  108.0747
 EL6  H7   H  HCH2  0   0.266  110.1110  130.8452  110.7122
 EL6  H8   H  HCH2  0   0.281  108.9018  129.9875  111.6215
 EL6  H9   H  HCH2  0   0.234  109.4171  127.8818  110.3854
 EL6  H10  H  HCH2  0   0.224  110.5555  128.7341  109.3626
 EL6  H11  H  HCH2  0   0.219  111.9649  129.2846  111.3211
 EL6  H12  H  HCH2  0   0.218  110.8296  128.4962  112.3948
 EL6  H13  H  HCH2  0   0.212  111.2358  126.3198  111.3029
 EL6  H14  H  HCH2  0   0.211  112.2807  127.0713  110.1172
 EL6  H15  H  HCH2  0   0.209  113.9033  127.7020  111.8529
 EL6  H16  H  HCH2  0   0.207  112.8461  127.1139  113.1175
 EL6  H17  H  HCH2  0   0.205  113.0202  124.8069  112.2691
 EL6  H18  H  HCH2  0   0.213  113.9844  125.3416  110.9115
 EL6  H19  H  HCH2  0   0.207  115.8118  126.0383  112.4079
 EL6  H20  H  HCH2  0   0.214  114.8227  125.7424  113.8204
 EL6  H21  H  HCH2  0   0.206  114.7852  123.3220  113.3598
 EL6  H22  H  HCH2  0   0.214  116.4151  123.9274  113.5444
 EL6  H23  H  HCH2  0   0.205  116.6282  123.9972  111.0200
 EL6  H24  H  HCH2  0   0.220  115.0344  123.2885  110.9000
 EL6  H25  H  HCH2  0   0.203  115.8804  121.3299  112.3063
 EL6  H26  H  HCH2  0   0.216  117.4747  122.0465  112.2497
 EL6  H27  H  HCH2  0   0.214  117.4182  120.3482  110.5651
 EL6  H28  H  HCH2  0   0.211  117.4127  121.8823  109.7224
 EL6  H29  H  HCH2  0   0.215  114.9514  121.6880  109.3606
 EL6  H30  H  HCH2  0   0.217  114.9091  120.2418  110.3363
 EL6  H31  H  HCH2  0   0.214  114.8279  119.6685  107.9675
 EL6  H32  H  HCH2  0   0.214  116.2687  119.0137  108.7103
 EL6  H33  H  HCH2  0   0.224  116.7540  119.8922  106.4995
 EL6  H34  H  HCH2  0   0.209  117.6639  120.7754  107.6988
 EL6  H35  H  HCH2  0   0.219  115.9970  122.6347  107.6190
 EL6  H36  H  HCH2  0   0.204  115.0626  121.7548  106.4300
 EL6  H37  H  HCH2  0   0.209  117.9282  122.7535  106.0677
 EL6  H38  H  HCH2  0   0.219  116.4953  123.5393  105.4512
 EL6  H39  H  HCH3  0   0.226  117.5623  122.2611  103.6372
 EL6  H40  H  HCH3  0   0.220  117.5023  120.7772  104.5749
 EL6  H41  H  HCH3  0   0.214  116.0091  121.5217  104.0142
 EL6  H42  H  HCH2  0   0.268  109.5981  134.4575  111.6148
 EL6  H43  H  HCH2  0   0.260  109.1637  136.1420  111.8005
 EL6  H44  H  HCH2  0   0.239  109.5771  136.5819  109.4195
 EL6  H45  H  HCH2  0   0.237  109.8064  134.8832  109.0824
 EL6  H46  H  HCH2  0   0.225  111.9417  136.1433  109.2314
 EL6  H47  H  HCH2  0   0.223  111.5956  136.5723  110.8918
 EL6  H48  H  HCH2  0   0.215  111.7410  134.1843  111.5712
 EL6  H49  H  HCH2  0   0.223  113.1879  134.7246  110.7650
 EL6  H50  H  HCH2  0   0.211  112.2891  133.7236  108.6029
 EL6  H51  H  HCH2  0   0.207  110.9723  133.0279  109.5194
 EL6  H52  H  HCH2  0   0.213  112.6182  131.7737  110.9343
 EL6  H53  H  HCH2  0   0.221  113.9303  132.5041  110.0442
 EL6  H54  H  HCH2  0   0.219  112.9193  131.4621  107.9139
 EL6  H55  H  HCH2  0   0.224  111.7998  130.6214  108.9456
 EL6  H56  H  HCH2  0   0.213  114.1931  129.9239  110.1588
 EL6  H57  H  HCH2  0   0.229  113.3758  128.9484  108.9661
 EL6  H58  H  HCH2  0   0.206  114.6939  129.9571  107.1481
 EL6  H59  H  HCH2  0   0.214  115.7078  129.1708  108.3375
 EL6  H60  H  HCH2  0   0.203  116.2464  131.3766  109.3624
 EL6  H61  H  HCH2  0   0.218  115.1944  132.1760  108.2132
 EL6  H62  H  HCH2  0   0.205  116.6074  131.3927  106.3292
 EL6  H63  H  HCH2  0   0.215  117.6362  130.5177  107.4412
 EL6  H64  H  HCH2  0   0.214  118.7183  132.5937  106.8160
 EL6  H65  H  HCH2  0   0.206  118.3341  132.6420  108.5216
 EL6  H66  H  HCH2  0   0.211  116.6297  133.9399  106.3488
 EL6  H67  H  HCH2  0   0.208  116.3736  134.0947  108.0727
 EL6  H68  H  HCH2  0   0.214  118.6464  135.1415  108.3057
 EL6  H69  H  HCH2  0   0.206  118.8358  135.0814  106.5683
 EL6  H70  H  HCH2  0   0.214  118.1251  137.3178  107.4112
 EL6  H71  H  HCH2  0   0.205  116.6564  136.6230  108.0612
 EL6  H72  H  HCH2  0   0.216  115.9156  136.0120  105.7582
 EL6  H73  H  HCH2  0   0.208  117.4179  136.6241  105.1047
 EL6  H74  H  HCH3  0   0.225  115.5914  138.3039  104.8481
 EL6  H75  H  HCH3  0   0.215  115.3261  138.3094  106.5886
 EL6  H76  H  HCH3  0   0.215  116.8353  138.9297  105.9270

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
 EL6  C3I  C3H  single  1.524  0.020  1.524
 EL6  C2I  C2H  single  1.523  0.020  1.523
 EL6  C3H  C3G  single  1.528  0.020  1.528
 EL6  C2H  C2G  single  1.525  0.020  1.525
 EL6  C2E  C2D  single  1.525  0.020  1.525
 EL6  C2E  C2F  single  1.525  0.020  1.525
 EL6  C3G  C3F  single  1.525  0.020  1.525
 EL6  C3F  C3E  single  1.528  0.020  1.528
 EL6  C2G  C2F  single  1.526  0.020  1.526
 EL6  C2C  C2D  single  1.526  0.020  1.526
 EL6  C2C  C2B  single  1.524  0.020  1.524
 EL6  C1   C2   single  1.515  0.020  1.515
 EL6  C28  C29  single  1.536  0.020  1.536
 EL6  C28  C27  single  1.526  0.020  1.526
 EL6  C26  C27  single  1.523  0.020  1.523
 EL6  C26  C25  single  1.525  0.020  1.525
 EL6  C24  C23  single  1.527  0.020  1.527
 EL6  C24  C25  single  1.529  0.020  1.529
 EL6  C2A  C2B  single  1.524  0.020  1.524
 EL6  C2A  C29  single  1.528  0.020  1.528
 EL6  C23  C22  single  1.527  0.020  1.527
 EL6  C3E  C3D  single  1.527  0.020  1.527
 EL6  O21  C2   single  1.434  0.020  1.434
 EL6  O21  C21  single  1.327  0.020  1.327
 EL6  C3   C2   single  1.514  0.020  1.514
 EL6  C3   O31  single  1.426  0.020  1.426
 EL6  O32  C31  double  1.205  0.020  1.205
 EL6  C22  C21  single  1.505  0.020  1.505
 EL6  C3D  C3C  single  1.525  0.020  1.525
 EL6  C21  O22  double  1.207  0.020  1.207
 EL6  C31  O31  single  1.328  0.020  1.328
 EL6  C31  C32  single  1.505  0.020  1.505
 EL6  C3C  C3B  single  1.527  0.020  1.527
 EL6  C33  C32  single  1.519  0.020  1.519
 EL6  C33  C34  single  1.524  0.020  1.524
 EL6  C34  C35  single  1.522  0.020  1.522
 EL6  C35  C36  single  1.523  0.020  1.523
 EL6  C36  C37  single  1.524  0.020  1.524
 EL6  C37  C38  single  1.525  0.020  1.525
 EL6  C3A  C3B  single  1.525  0.020  1.525
 EL6  C3A  C39  single  1.525  0.020  1.525
 EL6  C38  C39  single  1.525  0.020  1.525
 EL6  C1   H1   single  0.970  0.020  1.090
 EL6  C1   H2   single  0.970  0.020  1.090
 EL6  C1   H3   single  0.970  0.020  1.090
 EL6  C2   H4   single  0.970  0.020  1.090
 EL6  C3   H5   single  0.970  0.020  1.090
 EL6  C3   H6   single  0.970  0.020  1.090
 EL6  C32  H7   single  0.970  0.020  1.090
 EL6  C32  H8   single  0.970  0.020  1.090
 EL6  C33  H9   single  0.970  0.020  1.090
 EL6  C33  H10  single  0.970  0.020  1.090
 EL6  C34  H11  single  0.970  0.020  1.090
 EL6  C34  H12  single  0.970  0.020  1.090
 EL6  C35  H13  single  0.970  0.020  1.090
 EL6  C35  H14  single  0.970  0.020  1.090
 EL6  C36  H15  single  0.970  0.020  1.090
 EL6  C36  H16  single  0.970  0.020  1.090
 EL6  C37  H17  single  0.970  0.020  1.090
 EL6  C37  H18  single  0.970  0.020  1.090
 EL6  C38  H19  single  0.970  0.020  1.090
 EL6  C38  H20  single  0.970  0.020  1.090
 EL6  C39  H21  single  0.970  0.020  1.090
 EL6  C39  H22  single  0.970  0.020  1.090
 EL6  C3A  H23  single  0.970  0.020  1.090
 EL6  C3A  H24  single  0.970  0.020  1.090
 EL6  C3B  H25  single  0.970  0.020  1.090
 EL6  C3B  H26  single  0.970  0.020  1.090
 EL6  C3C  H27  single  0.970  0.020  1.090
 EL6  C3C  H28  single  0.970  0.020  1.090
 EL6  C3D  H29  single  0.970  0.020  1.090
 EL6  C3D  H30  single  0.970  0.020  1.090
 EL6  C3E  H31  single  0.970  0.020  1.090
 EL6  C3E  H32  single  0.970  0.020  1.090
 EL6  C3F  H33  single  0.970  0.020  1.090
 EL6  C3F  H34  single  0.970  0.020  1.090
 EL6  C3G  H35  single  0.970  0.020  1.090
 EL6  C3G  H36  single  0.970  0.020  1.090
 EL6  C3H  H37  single  0.970  0.020  1.090
 EL6  C3H  H38  single  0.970  0.020  1.090
 EL6  C3I  H39  single  0.970  0.020  1.090
 EL6  C3I  H40  single  0.970  0.020  1.090
 EL6  C3I  H41  single  0.970  0.020  1.090
 EL6  C22  H42  single  0.970  0.020  1.090
 EL6  C22  H43  single  0.970  0.020  1.090
 EL6  C23  H44  single  0.970  0.020  1.090
 EL6  C23  H45  single  0.970  0.020  1.090
 EL6  C24  H46  single  0.970  0.020  1.090
 EL6  C24  H47  single  0.970  0.020  1.090
 EL6  C25  H48  single  0.970  0.020  1.090
 EL6  C25  H49  single  0.970  0.020  1.090
 EL6  C26  H50  single  0.970  0.020  1.090
 EL6  C26  H51  single  0.970  0.020  1.090
 EL6  C27  H52  single  0.970  0.020  1.090
 EL6  C27  H53  single  0.970  0.020  1.090
 EL6  C28  H54  single  0.970  0.020  1.090
 EL6  C28  H55  single  0.970  0.020  1.090
 EL6  C29  H56  single  0.970  0.020  1.090
 EL6  C29  H57  single  0.970  0.020  1.090
 EL6  C2A  H58  single  0.970  0.020  1.090
 EL6  C2A  H59  single  0.970  0.020  1.090
 EL6  C2B  H60  single  0.970  0.020  1.090
 EL6  C2B  H61  single  0.970  0.020  1.090
 EL6  C2C  H62  single  0.970  0.020  1.090
 EL6  C2C  H63  single  0.970  0.020  1.090
 EL6  C2D  H64  single  0.970  0.020  1.090
 EL6  C2D  H65  single  0.970  0.020  1.090
 EL6  C2E  H66  single  0.970  0.020  1.090
 EL6  C2E  H67  single  0.970  0.020  1.090
 EL6  C2F  H68  single  0.970  0.020  1.090
 EL6  C2F  H69  single  0.970  0.020  1.090
 EL6  C2G  H70  single  0.970  0.020  1.090
 EL6  C2G  H71  single  0.970  0.020  1.090
 EL6  C2H  H72  single  0.970  0.020  1.090
 EL6  C2H  H73  single  0.970  0.020  1.090
 EL6  C2I  H74  single  0.970  0.020  1.090
 EL6  C2I  H75  single  0.970  0.020  1.090
 EL6  C2I  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
 EL6  H3   C1   H2   108.57  3.000
 EL6  H3   C1   H1   108.17  3.000
 EL6  H2   C1   H1   107.70  3.000
 EL6  H3   C1   C2   111.30  3.000
 EL6  H2   C1   C2   110.81  3.000
 EL6  H1   C1   C2   110.17  3.000
 EL6  H4   C2   O21  109.51  3.000
 EL6  H4   C2   C3   109.59  3.000
 EL6  O21  C2   C3   105.20  3.000
 EL6  H4   C2   C1   109.88  3.000
 EL6  C3   C2   C1   111.66  3.000
 EL6  O21  C2   C1   110.89  3.000
 EL6  H6   C3   H5   108.15  3.000
 EL6  H6   C3   O31  110.76  3.000
 EL6  H5   C3   O31  110.69  3.000
 EL6  H6   C3   C2   110.64  3.000
 EL6  H5   C3   C2   109.66  3.000
 EL6  O31  C3   C2   106.95  3.000
 EL6  C31  O31  C3   118.83  3.000
 EL6  C32  C31  O32  125.50  3.000
 EL6  C32  C31  O31  111.11  3.000
 EL6  O32  C31  O31  123.37  3.000
 EL6  H8   C32  H7   105.11  3.000
 EL6  H8   C32  C33  110.85  3.000
 EL6  H7   C32  C33  110.09  3.000
 EL6  H8   C32  C31  109.03  3.000
 EL6  H7   C32  C31  107.12  3.000
 EL6  C33  C32  C31  114.19  3.000
 EL6  H10  C33  H9   106.43  3.000
 EL6  H10  C33  C34  108.97  3.000
 EL6  H9   C33  C34  109.76  3.000
 EL6  H10  C33  C32  110.02  3.000
 EL6  H9   C33  C32  109.81  3.000
 EL6  C34  C33  C32  111.71  3.000
 EL6  H12  C34  H11  106.02  3.000
 EL6  H12  C34  C35  109.34  3.000
 EL6  H11  C34  C35  109.46  3.000
 EL6  H12  C34  C33  109.82  3.000
 EL6  H11  C34  C33  109.17  3.000
 EL6  C35  C34  C33  112.81  3.000
 EL6  H14  C35  H13  105.99  3.000
 EL6  H14  C35  C36  109.11  3.000
 EL6  H13  C35  C36  109.61  3.000
 EL6  H14  C35  C34  109.42  3.000
 EL6  H13  C35  C34  109.23  3.000
 EL6  C36  C35  C34  113.23  3.000
 EL6  H16  C36  H15  105.94  3.000
 EL6  H16  C36  C37  109.10  3.000
 EL6  H15  C36  C37  109.77  3.000
 EL6  H16  C36  C35  109.59  3.000
 EL6  H15  C36  C35  109.15  3.000
 EL6  C37  C36  C35  113.04  3.000
 EL6  H18  C37  H17  105.92  3.000
 EL6  H18  C37  C38  110.03  3.000
 EL6  H17  C37  C38  109.45  3.000
 EL6  H18  C37  C36  109.24  3.000
 EL6  H17  C37  C36  108.90  3.000
 EL6  C38  C37  C36  113.04  3.000
 EL6  H20  C38  H19  105.99  3.000
 EL6  H20  C38  C39  108.63  3.000
 EL6  H19  C38  C39  109.45  3.000
 EL6  H20  C38  C37  108.92  3.000
 EL6  H19  C38  C37  109.26  3.000
 EL6  C39  C38  C37  114.27  3.000
 EL6  H22  C39  H21  105.90  3.000
 EL6  H22  C39  C3A  108.96  3.000
 EL6  H21  C39  C3A  108.78  3.000
 EL6  H22  C39  C38  108.96  3.000
 EL6  H21  C39  C38  109.25  3.000
 EL6  C3A  C39  C38  114.63  3.000
 EL6  H24  C3A  H23  105.93  3.000
 EL6  H24  C3A  C3B  110.06  3.000
 EL6  H23  C3A  C3B  109.27  3.000
 EL6  H24  C3A  C39  109.48  3.000
 EL6  H23  C3A  C39  109.62  3.000
 EL6  C3B  C3A  C39  112.29  3.000
 EL6  H26  C3B  H25  105.89  3.000
 EL6  H26  C3B  C3C  109.31  3.000
 EL6  H25  C3B  C3C  108.96  3.000
 EL6  H26  C3B  C3A  108.67  3.000
 EL6  H25  C3B  C3A  109.26  3.000
 EL6  C3C  C3B  C3A  114.40  3.000
 EL6  H28  C3C  H27  106.04  3.000
 EL6  H28  C3C  C3D  110.08  3.000
 EL6  H27  C3C  C3D  108.75  3.000
 EL6  H28  C3C  C3B  109.34  3.000
 EL6  H27  C3C  C3B  108.94  3.000
 EL6  C3D  C3C  C3B  113.42  3.000
 EL6  H30  C3D  H29  105.72  3.000
 EL6  H30  C3D  C3E  108.60  3.000
 EL6  H29  C3D  C3E  109.46  3.000
 EL6  H30  C3D  C3C  108.69  3.000
 EL6  H29  C3D  C3C  110.06  3.000
 EL6  C3E  C3D  C3C  113.96  3.000
 EL6  H32  C3E  H31  105.97  3.000
 EL6  H32  C3E  C3F  108.68  3.000
 EL6  H31  C3E  C3F  108.79  3.000
 EL6  H32  C3E  C3D  109.04  3.000
 EL6  H31  C3E  C3D  108.74  3.000
 EL6  C3F  C3E  C3D  115.22  3.000
 EL6  H34  C3F  H33  105.76  3.000
 EL6  H34  C3F  C3G  109.20  3.000
 EL6  H33  C3F  C3G  109.75  3.000
 EL6  H34  C3F  C3E  110.03  3.000
 EL6  H33  C3F  C3E  107.86  3.000
 EL6  C3G  C3F  C3E  113.92  3.000
 EL6  H36  C3G  H35  105.99  3.000
 EL6  H36  C3G  C3H  109.34  3.000
 EL6  H35  C3G  C3H  108.30  3.000
 EL6  H36  C3G  C3F  109.36  3.000
 EL6  H35  C3G  C3F  109.44  3.000
 EL6  C3H  C3G  C3F  114.09  3.000
 EL6  H38  C3H  H37  105.91  3.000
 EL6  H38  C3H  C3I  108.96  3.000
 EL6  H37  C3H  C3I  109.55  3.000
 EL6  H38  C3H  C3G  108.72  3.000
 EL6  H37  C3H  C3G  109.15  3.000
 EL6  C3I  C3H  C3G  114.22  3.000
 EL6  H41  C3I  H40  107.48  3.000
 EL6  H41  C3I  H39  107.56  3.000
 EL6  H40  C3I  H39  107.24  3.000
 EL6  H41  C3I  C3H  111.09  3.000
 EL6  H40  C3I  C3H  112.05  3.000
 EL6  H39  C3I  C3H  111.20  3.000
 EL6  C21  O21  C2   120.09  3.000
 EL6  C22  C21  O22  124.74  3.000
 EL6  O22  C21  O21  123.63  3.000
 EL6  C22  C21  O21  111.55  3.000
 EL6  H43  C22  H42  106.24  3.000
 EL6  H43  C22  C23  110.48  3.000
 EL6  H42  C22  C23  109.87  3.000
 EL6  H43  C22  C21  108.40  3.000
 EL6  H42  C22  C21  105.34  3.000
 EL6  C23  C22  C21  115.98  3.000
 EL6  H45  C23  H44  106.30  3.000
 EL6  H45  C23  C24  109.37  3.000
 EL6  H44  C23  C24  109.28  3.000
 EL6  H45  C23  C22  110.29  3.000
 EL6  H44  C23  C22  109.06  3.000
 EL6  C24  C23  C22  112.36  3.000
 EL6  H47  C24  H46  106.13  3.000
 EL6  H47  C24  C25  109.39  3.000
 EL6  H46  C24  C25  108.41  3.000
 EL6  H47  C24  C23  109.59  3.000
 EL6  H46  C24  C23  108.35  3.000
 EL6  C25  C24  C23  114.62  3.000
 EL6  H49  C25  H48  105.47  3.000
 EL6  H49  C25  C26  108.86  3.000
 EL6  H48  C25  C26  109.61  3.000
 EL6  H49  C25  C24  108.06  3.000
 EL6  H48  C25  C24  110.74  3.000
 EL6  C26  C25  C24  113.74  3.000
 EL6  H51  C26  H50  105.80  3.000
 EL6  H51  C26  C27  109.29  3.000
 EL6  H50  C26  C27  108.93  3.000
 EL6  H51  C26  C25  110.21  3.000
 EL6  H50  C26  C25  109.02  3.000
 EL6  C27  C26  C25  113.31  3.000
 EL6  H53  C27  H52  105.65  3.000
 EL6  H53  C27  C28  109.88  3.000
 EL6  H52  C27  C28  109.24  3.000
 EL6  H53  C27  C26  108.92  3.000
 EL6  H52  C27  C26  109.86  3.000
 EL6  C28  C27  C26  113.04  3.000
 EL6  H55  C28  H54  105.12  3.000
 EL6  H55  C28  C29  109.95  3.000
 EL6  H54  C28  C29  109.37  3.000
 EL6  H55  C28  C27  108.49  3.000
 EL6  H54  C28  C27  109.24  3.000
 EL6  C29  C28  C27  114.28  3.000
 EL6  H57  C29  H56  105.60  3.000
 EL6  H57  C29  C2A  108.39  3.000
 EL6  H56  C29  C2A  109.42  3.000
 EL6  H57  C29  C28  109.89  3.000
 EL6  H56  C29  C28  109.65  3.000
 EL6  C2A  C29  C28  113.58  3.000
 EL6  H59  C2A  H58  105.97  3.000
 EL6  H59  C2A  C2B  109.13  3.000
 EL6  H58  C2A  C2B  109.00  3.000
 EL6  H59  C2A  C29  109.39  3.000
 EL6  H58  C2A  C29  108.62  3.000
 EL6  C2B  C2A  C29  114.39  3.000
 EL6  H61  C2B  H60  106.16  3.000
 EL6  H61  C2B  C2C  109.40  3.000
 EL6  H60  C2B  C2C  109.45  3.000
 EL6  H61  C2B  C2A  109.35  3.000
 EL6  H60  C2B  C2A  109.47  3.000
 EL6  C2C  C2B  C2A  112.79  3.000
 EL6  H63  C2C  H62  105.99  3.000
 EL6  H63  C2C  C2D  108.93  3.000
 EL6  H62  C2C  C2D  109.23  3.000
 EL6  H63  C2C  C2B  109.06  3.000
 EL6  H62  C2C  C2B  109.04  3.000
 EL6  C2D  C2C  C2B  114.26  3.000
 EL6  H65  C2D  H64  105.92  3.000
 EL6  H65  C2D  C2E  109.23  3.000
 EL6  H64  C2D  C2E  108.73  3.000
 EL6  H65  C2D  C2C  109.51  3.000
 EL6  H64  C2D  C2C  108.78  3.000
 EL6  C2E  C2D  C2C  114.33  3.000
 EL6  H67  C2E  H66  106.08  3.000
 EL6  H67  C2E  C2F  108.83  3.000
 EL6  H66  C2E  C2F  110.14  3.000
 EL6  H67  C2E  C2D  110.09  3.000
 EL6  H66  C2E  C2D  109.03  3.000
 EL6  C2F  C2E  C2D  112.48  3.000
 EL6  H69  C2F  H68  105.91  3.000
 EL6  H69  C2F  C2G  109.42  3.000
 EL6  H68  C2F  C2G  108.81  3.000
 EL6  H69  C2F  C2E  109.22  3.000
 EL6  H68  C2F  C2E  108.72  3.000
 EL6  C2G  C2F  C2E  114.42  3.000
 EL6  H71  C2G  H70  106.00  3.000
 EL6  H71  C2G  C2H  109.26  3.000
 EL6  H70  C2G  C2H  108.70  3.000
 EL6  H71  C2G  C2F  109.35  3.000
 EL6  H70  C2G  C2F  108.82  3.000
 EL6  C2H  C2G  C2F  114.37  3.000
 EL6  H73  C2H  H72  106.14  3.000
 EL6  H73  C2H  C2I  109.52  3.000
 EL6  H72  C2H  C2I  109.21  3.000
 EL6  H73  C2H  C2G  109.10  3.000
 EL6  H72  C2H  C2G  109.96  3.000
 EL6  C2I  C2H  C2G  112.70  3.000
 EL6  H76  C2I  H75  107.48  3.000
 EL6  H76  C2I  H74  107.64  3.000
 EL6  H75  C2I  H74  107.54  3.000
 EL6  H76  C2I  C2H  111.22  3.000
 EL6  H75  C2I  C2H  111.26  3.000
 EL6  H74  C2I  C2H  111.51  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
 EL6  Var_01  C22  C21  O21  C2    166.82  30.0  3
 EL6  Var_02  O32  C31  O31  C3     -6.84  30.0  1
 EL6  Var_03  C33  C32  C31  O31   171.95  30.0  3
 EL6  Var_04  C34  C33  C32  C31   173.78  30.0  1
 EL6  Var_05  C35  C34  C33  C32   177.58  30.0  3
 EL6  Var_06  C36  C35  C34  C33   174.50  30.0  3
 EL6  Var_07  C37  C36  C35  C34   173.73  30.0  3
 EL6  Var_08  C38  C37  C36  C35   175.71  30.0  3
 EL6  Var_09  C39  C38  C37  C36   170.97  30.0  3
 EL6  Var_10  C3A  C39  C38  C37    60.41  30.0  3
 EL6  Var_11  C3B  C3A  C39  C38   175.26  30.0  1
 EL6  Var_12  C3C  C3B  C3A  C39   174.27  30.0  3
 EL6  Var_13  C3D  C3C  C3B  C3A   -69.44  30.0  1
 EL6  Var_14  C3E  C3D  C3C  C3B  -173.28  30.0  2
 EL6  Var_15  C3F  C3E  C3D  C3C   -59.23  30.0  1
 EL6  Var_16  C3G  C3F  C3E  C3D   -57.93  30.0  2
 EL6  Var_17  C3H  C3G  C3F  C3E  -178.56  30.0  1
 EL6  Var_18  C3I  C3H  C3G  C3F    63.92  30.0  1
 EL6  Var_19  C23  C22  C21  O21    42.94  30.0  1
 EL6  Var_20  C24  C23  C22  C21  -169.83  30.0  2
 EL6  Var_21  C25  C24  C23  C22    65.15  30.0  1
 EL6  Var_22  C26  C25  C24  C23    58.24  30.0  3
 EL6  Var_23  C27  C26  C25  C24   170.05  30.0  1
 EL6  Var_24  C28  C27  C26  C25  -178.09  30.0  3
 EL6  Var_25  C29  C28  C27  C26   170.75  30.0  1
 EL6  Var_26  C2A  C29  C28  C27  -100.58  30.0  3
 EL6  Var_27  C2B  C2A  C29  C28    60.86  30.0  1
 EL6  Var_28  C2C  C2B  C2A  C29  -177.52  30.0  3
 EL6  Var_29  C2D  C2C  C2B  C2A  -177.06  30.0  1
 EL6  Var_30  C2E  C2D  C2C  C2B   -62.14  30.0  3
 EL6  Var_31  C2F  C2E  C2D  C2C  -174.55  30.0  1
 EL6  Var_32  C2G  C2F  C2E  C2D  -176.14  30.0  3
 EL6  Var_33  C2H  C2G  C2F  C2E   -64.52  30.0  1
 EL6  Var_34  C2I  C2H  C2G  C2F  -176.69  30.0  2
 EL6  Var_35  H5   C3   O31  C31    74.37  30.0  2
 EL6  Var_36  H39  C3I  C3H  C3G   176.71  30.0  3
 EL6  Var_37  H74  C2I  C2H  C2G   179.73  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
 EL6  chir_01  C2  C1  O21  C3  positiv

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
 EL6  plan-1  O31  0.020
 EL6  plan-1  O32  0.020
 EL6  plan-1  C31  0.020
 EL6  plan-1  C32  0.020
 EL6  plan-2  O21  0.020
 EL6  plan-2  O22  0.020
 EL6  plan-2  C21  0.020
 EL6  plan-2  C22  0.020

