# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:56:46 2022
#   Inital geometry file: a 269 line input string
#   Ligand name: (2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
#
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
 LI1  LI1  (2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol  ligand  131  45  .  2020-10-20  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LI1
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
 LI1  C1    C  CH2   0  -0.161  -0.9381   6.1832   7.8990
 LI1  C2    C  CH1   0  -0.027  -1.8030   5.8770   6.6857
 LI1  C3    C  CH2   0  -0.166  -1.0432   6.0364   5.3767
 LI1  O1    O  O2    0  -0.481   0.0918   5.2381   7.9810
 LI1  O2    O  O2    0  -0.495  -2.2886   4.5542   6.7050
 LI1  O3    O  OH1   0  -0.670  -1.8670   5.8136   4.2560
 LI1  C41   C  CH2   0  -0.148  -3.3812   4.3200   7.5633
 LI1  C42   C  CH2   0  -0.461  -3.5614   2.8251   7.7309
 LI1  C43   C  CH1   0  -0.225  -3.8632   2.0338   6.4558
 LI1  C44   C  CH3   0  -0.666  -5.1785   2.4804   5.8238
 LI1  C45   C  CH2   0  -0.397  -3.8993   0.5295   6.7431
 LI1  C46   C  CH2   0  -0.441  -2.5641  -0.0775   7.1615
 LI1  C47   C  CH2   0  -0.408  -2.6483  -1.5859   7.3592
 LI1  C48   C  CH1   0  -0.235  -1.3738  -2.2347   7.9032
 LI1  C49   C  CH3   0  -0.660  -0.1690  -1.9657   7.0053
 LI1  C50   C  CH2   0  -0.406  -1.5504  -3.7471   8.0810
 LI1  C51   C  CH2   0  -0.436  -2.6701  -4.1920   9.0186
 LI1  C52   C  CH2   0  -0.420  -2.4661  -3.7930  10.4747
 LI1  C53   C  CH2   0  -0.411  -3.6266  -4.2076  11.3693
 LI1  C55   C  CH2   0  -0.414  -3.4156  -3.8664  12.8382
 LI1  C56   C  CH2   0  -0.418  -4.5911  -4.2742  13.7184
 LI1  C57   C  CH2   0  -0.410  -4.3455  -4.0102  15.1980
 LI1  C58   C  CH1   0  -0.231  -5.4637  -4.4721  16.1348
 LI1  C59   C  CH3   0  -0.663  -6.7787  -3.7422  15.8781
 LI1  C60   C  CH3   0  -0.656  -5.0363  -4.3002  17.5894
 LI1  C11   C  CH2   0  -0.149   0.8373   5.2953   9.1733
 LI1  C12   C  CH2   0  -0.449   1.5775   3.9844   9.3546
 LI1  C13   C  CH1   0  -0.228   0.6828   2.7428   9.4472
 LI1  C14   C  CH3   0  -0.662   1.5542   1.4944   9.5464
 LI1  C15   C  CH2   0  -0.408  -0.3067   2.8474  10.6092
 LI1  C16   C  CH2   0  -0.449  -1.1780   1.6142  10.8261
 LI1  C17   C  CH2   0  -0.407  -2.3790   1.9135  11.7168
 LI1  C18   C  CH1   0  -0.226  -3.2086   0.6928  12.1140
 LI1  C19   C  CH3   0  -0.674  -3.6698  -0.0924  10.8891
 LI1  C20   C  CH2   0  -0.413  -4.4318   1.0826  12.9488
 LI1  C21   C  CH2   0  -0.455  -4.1666   1.9302  14.1919
 LI1  C22   C  CH2   0  -0.419  -3.2107   1.3152  15.2111
 LI1  C23   C  CH1   0  -0.239  -3.6372  -0.0433  15.7715
 LI1  C24   C  CH3   0  -0.660  -2.5914  -0.5641  16.7533
 LI1  C25   C  CH2   0  -0.433  -5.0412  -0.0307  16.3836
 LI1  C26   C  CH2   0  -0.434  -5.2578   0.9313  17.5477
 LI1  C27   C  CH2   0  -0.406  -6.6810   0.8354  18.0887
 LI1  C28   C  CH1   0  -0.229  -7.0127   1.7492  19.2732
 LI1  C29   C  CH3   0  -0.658  -6.1718   1.4321  20.5065
 LI1  C30   C  CH3   0  -0.657  -6.9081   3.2281  18.9117
 LI1  H11   H  HCH2  0   0.210  -1.5510   6.1648   8.8119
 LI1  H12   H  HCH2  0   0.206  -0.5529   7.2102   7.8099
 LI1  H2    H  HCH1  0   0.215  -2.6360   6.5977   6.6912
 LI1  H31   H  HCH2  0   0.200  -0.1712   5.3704   5.3718
 LI1  H32   H  HCH2  0   0.221  -0.6699   7.0600   5.3062
 LI1  HO3   H  HOH1  0   0.441  -2.2544   4.9380   4.3589
 LI1  H411  H  HCH2  0   0.209  -3.2083   4.7578   8.5543
 LI1  H412  H  HCH2  0   0.202  -4.2878   4.7979   7.1677
 LI1  H421  H  HCH2  0   0.215  -4.3741   2.6650   8.4489
 LI1  H422  H  HCH2  0   0.238  -2.6542   2.4402   8.2044
 LI1  H43   H  HCH1  0   0.212  -3.0582   2.2138   5.7336
 LI1  H441  H  HCH3  0   0.228  -5.1562   3.5273   5.5182
 LI1  H442  H  HCH3  0   0.226  -5.4094   1.8896   4.9355
 LI1  H443  H  HCH3  0   0.212  -6.0085   2.3593   6.5250
 LI1  H451  H  HCH2  0   0.203  -4.6510   0.3296   7.5176
 LI1  H452  H  HCH2  0   0.214  -4.2474   0.0094   5.8439
 LI1  H461  H  HCH2  0   0.215  -1.8108   0.1663   6.4067
 LI1  H462  H  HCH2  0   0.220  -2.2176   0.3762   8.0945
 LI1  H471  H  HCH2  0   0.220  -3.4754  -1.7910   8.0464
 LI1  H472  H  HCH2  0   0.204  -2.9147  -2.0675   6.4100
 LI1  H48   H  HCH1  0   0.205  -1.1597  -1.7866   8.8827
 LI1  H491  H  HCH3  0   0.211  -0.3486  -2.3304   5.9902
 LI1  H492  H  HCH3  0   0.227   0.0670  -0.9035   6.9362
 LI1  H493  H  HCH3  0   0.224   0.7210  -2.4703   7.3853
 LI1  H501  H  HCH2  0   0.211  -0.6047  -4.1716   8.4365
 LI1  H502  H  HCH2  0   0.210  -1.7234  -4.1877   7.0921
 LI1  H511  H  HCH2  0   0.218  -2.7553  -5.2820   8.9615
 LI1  H512  H  HCH2  0   0.211  -3.6321  -3.8058   8.6680
 LI1  H521  H  HCH2  0   0.206  -1.5362  -4.2389  10.8459
 LI1  H522  H  HCH2  0   0.217  -2.3331  -2.7103  10.5544
 LI1  H531  H  HCH2  0   0.205  -4.5430  -3.7231  11.0136
 LI1  H532  H  HCH2  0   0.207  -3.7982  -5.2856  11.2712
 LI1  H551  H  HCH2  0   0.208  -3.2400  -2.7881  12.9409
 LI1  H552  H  HCH2  0   0.206  -2.5030  -4.3555  13.1972
 LI1  H561  H  HCH2  0   0.211  -5.4846  -3.7402  13.3803
 LI1  H562  H  HCH2  0   0.205  -4.8016  -5.3401  13.5729
 LI1  H571  H  HCH2  0   0.210  -3.4164  -4.5106  15.4938
 LI1  H572  H  HCH2  0   0.217  -4.1675  -2.9386  15.3501
 LI1  H58   H  HCH1  0   0.209  -5.6301  -5.5413  15.9533
 LI1  H591  H  HCH3  0   0.213  -6.6636  -2.6665  16.0340
 LI1  H592  H  HCH3  0   0.224  -7.5587  -4.0903  16.5576
 LI1  H593  H  HCH3  0   0.227  -7.1447  -3.8920  14.8620
 LI1  H601  H  HCH3  0   0.212  -4.8067  -3.2530  17.8052
 LI1  H602  H  HCH3  0   0.224  -4.1429  -4.8846  17.8169
 LI1  H603  H  HCH3  0   0.224  -5.8218  -4.6148  18.2790
 LI1  H111  H  HCH2  0   0.210   1.5511   6.1306   9.1487
 LI1  H112  H  HCH2  0   0.196   0.1746   5.4762  10.0304
 LI1  H121  H  HCH2  0   0.225   2.2878   3.8566   8.5310
 LI1  H122  H  HCH2  0   0.218   2.1811   4.0632  10.2656
 LI1  H13   H  HCH1  0   0.217   0.0966   2.6771   8.5230
 LI1  H141  H  HCH3  0   0.224   2.2594   1.4408   8.7146
 LI1  H142  H  HCH3  0   0.211   2.1352   1.4924  10.4725
 LI1  H143  H  HCH3  0   0.228   0.9608   0.5796   9.5264
 LI1  H151  H  HCH2  0   0.206   0.2364   3.0733  11.5354
 LI1  H152  H  HCH2  0   0.218  -0.9693   3.7022  10.4361
 LI1  H161  H  HCH2  0   0.216  -0.5895   0.8050  11.2701
 LI1  H162  H  HCH2  0   0.225  -1.5207   1.2405   9.8569
 LI1  H171  H  HCH2  0   0.202  -3.0306   2.6357  11.2079
 LI1  H172  H  HCH2  0   0.221  -2.0203   2.4195  12.6187
 LI1  H18   H  HCH1  0   0.209  -2.5707   0.0306  12.7145
 LI1  H191  H  HCH3  0   0.217  -4.2424   0.5463  10.2112
 LI1  H192  H  HCH3  0   0.230  -2.8332  -0.4990  10.3207
 LI1  H193  H  HCH3  0   0.225  -4.3072  -0.9320  11.1754
 LI1  H201  H  HCH2  0   0.213  -4.9562   0.1655  13.2383
 LI1  H202  H  HCH2  0   0.213  -5.1270   1.6296  12.3011
 LI1  H211  H  HCH2  0   0.224  -3.7754   2.9064  13.8931
 LI1  H212  H  HCH2  0   0.224  -5.1271   2.1396  14.6731
 LI1  H221  H  HCH2  0   0.218  -2.2157   1.2078  14.7650
 LI1  H222  H  HCH2  0   0.217  -3.0811   2.0240  16.0358
 LI1  H23   H  HCH1  0   0.216  -3.6693  -0.7535  14.9346
 LI1  H241  H  HCH3  0   0.225  -1.6203  -0.6732  16.2667
 LI1  H242  H  HCH3  0   0.216  -2.4589   0.1130  17.5991
 LI1  H243  H  HCH3  0   0.220  -2.8722  -1.5412  17.1531
 LI1  H251  H  HCH2  0   0.219  -5.2770  -1.0453  16.7251
 LI1  H252  H  HCH2  0   0.217  -5.7765   0.1900  15.6017
 LI1  H261  H  HCH2  0   0.218  -4.5419   0.7139  18.3460
 LI1  H262  H  HCH2  0   0.217  -5.0508   1.9559  17.2252
 LI1  H271  H  HCH2  0   0.211  -7.3829   1.0523  17.2752
 LI1  H272  H  HCH2  0   0.209  -6.8766  -0.2026  18.3820
 LI1  H28   H  HCH1  0   0.216  -8.0590   1.5493  19.5314
 LI1  H291  H  HCH3  0   0.224  -6.5154   2.0041  21.3706
 LI1  H292  H  HCH3  0   0.220  -6.2278   0.3734  20.7683
 LI1  H293  H  HCH3  0   0.215  -5.1200   1.6806  20.3522
 LI1  H301  H  HCH3  0   0.224  -7.2575   3.8566  19.7330
 LI1  H302  H  HCH3  0   0.215  -5.8779   3.5196  18.6975
 LI1  H303  H  HCH3  0   0.221  -7.5103   3.4685  18.0331

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
 LI1  C1   C2    single  1.521  0.020  1.521
 LI1  C1   O1    single  1.400  0.020  1.400
 LI1  C1   H11   single  0.970  0.020  1.090
 LI1  C1   H12   single  0.970  0.020  1.090
 LI1  C2   C3    single  1.522  0.020  1.522
 LI1  C2   O2    single  1.409  0.020  1.409
 LI1  C2   H2    single  0.970  0.020  1.090
 LI1  C3   O3    single  1.409  0.020  1.409
 LI1  C3   H31   single  0.970  0.020  1.090
 LI1  C3   H32   single  0.970  0.020  1.090
 LI1  O1   C11   single  1.407  0.020  1.407
 LI1  O2   C41   single  1.409  0.020  1.409
 LI1  O3   HO3   single  0.850  0.020  0.980
 LI1  C41  C42   single  1.515  0.020  1.515
 LI1  C41  H411  single  0.970  0.020  1.090
 LI1  C41  H412  single  0.970  0.020  1.090
 LI1  C42  C43   single  1.531  0.020  1.531
 LI1  C42  H421  single  0.970  0.020  1.090
 LI1  C42  H422  single  0.970  0.020  1.090
 LI1  C43  C44   single  1.526  0.020  1.526
 LI1  C43  C45   single  1.532  0.020  1.532
 LI1  C43  H43   single  0.970  0.020  1.090
 LI1  C44  H441  single  0.970  0.020  1.090
 LI1  C44  H442  single  0.970  0.020  1.090
 LI1  C44  H443  single  0.970  0.020  1.090
 LI1  C45  C46   single  1.525  0.020  1.525
 LI1  C45  H451  single  0.970  0.020  1.090
 LI1  C45  H452  single  0.970  0.020  1.090
 LI1  C46  C47   single  1.524  0.020  1.524
 LI1  C46  H461  single  0.970  0.020  1.090
 LI1  C46  H462  single  0.970  0.020  1.090
 LI1  C47  C48   single  1.530  0.020  1.530
 LI1  C47  H471  single  0.970  0.020  1.090
 LI1  C47  H472  single  0.970  0.020  1.090
 LI1  C48  C49   single  1.526  0.020  1.526
 LI1  C48  C50   single  1.533  0.020  1.533
 LI1  C48  H48   single  0.970  0.020  1.090
 LI1  C49  H491  single  0.970  0.020  1.090
 LI1  C49  H492  single  0.970  0.020  1.090
 LI1  C49  H493  single  0.970  0.020  1.090
 LI1  C50  C51   single  1.527  0.020  1.527
 LI1  C50  H501  single  0.970  0.020  1.090
 LI1  C50  H502  single  0.970  0.020  1.090
 LI1  C51  C52   single  1.524  0.020  1.524
 LI1  C51  H511  single  0.970  0.020  1.090
 LI1  C51  H512  single  0.970  0.020  1.090
 LI1  C52  C53   single  1.523  0.020  1.523
 LI1  C52  H521  single  0.970  0.020  1.090
 LI1  C52  H522  single  0.970  0.020  1.090
 LI1  C53  C55   single  1.523  0.020  1.523
 LI1  C53  H531  single  0.970  0.020  1.090
 LI1  C53  H532  single  0.970  0.020  1.090
 LI1  C55  C56   single  1.524  0.020  1.524
 LI1  C55  H551  single  0.970  0.020  1.090
 LI1  C55  H552  single  0.970  0.020  1.090
 LI1  C56  C57   single  1.523  0.020  1.523
 LI1  C56  H561  single  0.970  0.020  1.090
 LI1  C56  H562  single  0.970  0.020  1.090
 LI1  C57  C58   single  1.530  0.020  1.530
 LI1  C57  H571  single  0.970  0.020  1.090
 LI1  C57  H572  single  0.970  0.020  1.090
 LI1  C58  C59   single  1.526  0.020  1.526
 LI1  C58  C60   single  1.526  0.020  1.526
 LI1  C58  H58   single  0.970  0.020  1.090
 LI1  C59  H591  single  0.970  0.020  1.090
 LI1  C59  H592  single  0.970  0.020  1.090
 LI1  C59  H593  single  0.970  0.020  1.090
 LI1  C60  H601  single  0.970  0.020  1.090
 LI1  C60  H602  single  0.970  0.020  1.090
 LI1  C60  H603  single  0.970  0.020  1.090
 LI1  C11  C12   single  1.516  0.020  1.516
 LI1  C11  H111  single  0.970  0.020  1.090
 LI1  C11  H112  single  0.970  0.020  1.090
 LI1  C12  C13   single  1.533  0.020  1.533
 LI1  C12  H121  single  0.970  0.020  1.090
 LI1  C12  H122  single  0.970  0.020  1.090
 LI1  C13  C14   single  1.526  0.020  1.526
 LI1  C13  C15   single  1.530  0.020  1.530
 LI1  C13  H13   single  0.970  0.020  1.090
 LI1  C14  H141  single  0.970  0.020  1.090
 LI1  C14  H142  single  0.970  0.020  1.090
 LI1  C14  H143  single  0.970  0.020  1.090
 LI1  C15  C16   single  1.525  0.020  1.525
 LI1  C15  H151  single  0.970  0.020  1.090
 LI1  C15  H152  single  0.970  0.020  1.090
 LI1  C16  C17   single  1.525  0.020  1.525
 LI1  C16  H161  single  0.970  0.020  1.090
 LI1  C16  H162  single  0.970  0.020  1.090
 LI1  C17  C18   single  1.528  0.020  1.528
 LI1  C17  H171  single  0.970  0.020  1.090
 LI1  C17  H172  single  0.970  0.020  1.090
 LI1  C18  C19   single  1.526  0.020  1.526
 LI1  C18  C20   single  1.531  0.020  1.531
 LI1  C18  H18   single  0.970  0.020  1.090
 LI1  C19  H191  single  0.970  0.020  1.090
 LI1  C19  H192  single  0.970  0.020  1.090
 LI1  C19  H193  single  0.970  0.020  1.090
 LI1  C20  C21   single  1.528  0.020  1.528
 LI1  C20  H201  single  0.970  0.020  1.090
 LI1  C20  H202  single  0.970  0.020  1.090
 LI1  C21  C22   single  1.527  0.020  1.527
 LI1  C21  H211  single  0.970  0.020  1.090
 LI1  C21  H212  single  0.970  0.020  1.090
 LI1  C22  C23   single  1.530  0.020  1.530
 LI1  C22  H221  single  0.970  0.020  1.090
 LI1  C22  H222  single  0.970  0.020  1.090
 LI1  C23  C24   single  1.526  0.020  1.526
 LI1  C23  C25   single  1.532  0.020  1.532
 LI1  C23  H23   single  0.970  0.020  1.090
 LI1  C24  H241  single  0.970  0.020  1.090
 LI1  C24  H242  single  0.970  0.020  1.090
 LI1  C24  H243  single  0.970  0.020  1.090
 LI1  C25  C26   single  1.526  0.020  1.526
 LI1  C25  H251  single  0.970  0.020  1.090
 LI1  C25  H252  single  0.970  0.020  1.090
 LI1  C26  C27   single  1.526  0.020  1.526
 LI1  C26  H261  single  0.970  0.020  1.090
 LI1  C26  H262  single  0.970  0.020  1.090
 LI1  C27  C28   single  1.532  0.020  1.532
 LI1  C27  H271  single  0.970  0.020  1.090
 LI1  C27  H272  single  0.970  0.020  1.090
 LI1  C28  C29   single  1.526  0.020  1.526
 LI1  C28  C30   single  1.526  0.020  1.526
 LI1  C28  H28   single  0.970  0.020  1.090
 LI1  C29  H291  single  0.970  0.020  1.090
 LI1  C29  H292  single  0.970  0.020  1.090
 LI1  C29  H293  single  0.970  0.020  1.090
 LI1  C30  H301  single  0.970  0.020  1.090
 LI1  C30  H302  single  0.970  0.020  1.090
 LI1  C30  H303  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
 LI1  H12   C1   H11   106.13  3.000
 LI1  H12   C1   O1    112.16  3.000
 LI1  H11   C1   O1    110.49  3.000
 LI1  H12   C1   C2    108.80  3.000
 LI1  H11   C1   C2    109.99  3.000
 LI1  O1    C1   C2    109.22  3.000
 LI1  H2    C2   O2    110.70  3.000
 LI1  H2    C2   C3    108.26  3.000
 LI1  O2    C2   C3    106.39  3.000
 LI1  H2    C2   C1    107.12  3.000
 LI1  O2    C2   C1    111.96  3.000
 LI1  C3    C2   C1    112.40  3.000
 LI1  H32   C3   H31   107.28  3.000
 LI1  H32   C3   O3    107.27  3.000
 LI1  H31   C3   O3    111.41  3.000
 LI1  H32   C3   C2    108.94  3.000
 LI1  H31   C3   C2    109.70  3.000
 LI1  O3    C3   C2    112.07  3.000
 LI1  C11   O1   C1    114.32  3.000
 LI1  C41   O2   C2    115.57  3.000
 LI1  HO3   O3   C3    107.10  3.000
 LI1  H412  C41  H411  106.36  3.000
 LI1  H412  C41  C42   111.77  3.000
 LI1  H411  C41  C42   108.21  3.000
 LI1  H412  C41  O2    110.38  3.000
 LI1  H411  C41  O2    111.21  3.000
 LI1  C42   C41  O2    108.89  3.000
 LI1  H422  C42  H421  106.27  3.000
 LI1  H422  C42  C43   110.02  3.000
 LI1  H421  C42  C43   108.90  3.000
 LI1  H422  C42  C41   107.25  3.000
 LI1  H421  C42  C41   107.75  3.000
 LI1  C43   C42  C41   116.19  3.000
 LI1  H43   C43  C45   107.58  3.000
 LI1  H43   C43  C44   108.18  3.000
 LI1  C45   C43  C44   110.17  3.000
 LI1  H43   C43  C42   108.61  3.000
 LI1  C45   C43  C42   110.85  3.000
 LI1  C44   C43  C42   111.32  3.000
 LI1  H443  C44  H442  107.55  3.000
 LI1  H443  C44  H441  107.55  3.000
 LI1  H442  C44  H441  107.21  3.000
 LI1  H443  C44  C43   110.87  3.000
 LI1  H442  C44  C43   111.15  3.000
 LI1  H441  C44  C43   112.28  3.000
 LI1  H452  C45  H451  105.96  3.000
 LI1  H452  C45  C46   108.32  3.000
 LI1  H451  C45  C46   109.48  3.000
 LI1  H452  C45  C43   108.65  3.000
 LI1  H451  C45  C43   109.10  3.000
 LI1  C46   C45  C43   114.94  3.000
 LI1  H462  C46  H461  106.14  3.000
 LI1  H462  C46  C47   108.51  3.000
 LI1  H461  C46  C47   110.38  3.000
 LI1  H462  C46  C45   110.26  3.000
 LI1  H461  C46  C45   108.96  3.000
 LI1  C47   C46  C45   112.41  3.000
 LI1  H472  C47  H471  106.10  3.000
 LI1  H472  C47  C48   108.89  3.000
 LI1  H471  C47  C48   109.07  3.000
 LI1  H472  C47  C46   109.61  3.000
 LI1  H471  C47  C46   107.98  3.000
 LI1  C48   C47  C46   114.83  3.000
 LI1  H48   C48  C50   108.75  3.000
 LI1  H48   C48  C49   107.39  3.000
 LI1  C50   C48  C49   109.45  3.000
 LI1  H48   C48  C47   107.85  3.000
 LI1  C50   C48  C47   111.32  3.000
 LI1  C49   C48  C47   111.94  3.000
 LI1  H493  C49  H492  107.21  3.000
 LI1  H493  C49  H491  107.64  3.000
 LI1  H492  C49  H491  107.56  3.000
 LI1  H493  C49  C48   110.94  3.000
 LI1  H492  C49  C48   112.32  3.000
 LI1  H491  C49  C48   110.96  3.000
 LI1  H502  C50  H501  105.85  3.000
 LI1  H502  C50  C51   108.73  3.000
 LI1  H501  C50  C51   108.71  3.000
 LI1  H502  C50  C48   108.06  3.000
 LI1  H501  C50  C48   108.68  3.000
 LI1  C51   C50  C48   116.31  3.000
 LI1  H512  C51  H511  105.45  3.000
 LI1  H512  C51  C52   109.36  3.000
 LI1  H511  C51  C52   108.73  3.000
 LI1  H512  C51  C50   110.19  3.000
 LI1  H511  C51  C50   108.37  3.000
 LI1  C52   C51  C50   114.36  3.000
 LI1  H522  C52  H521  105.95  3.000
 LI1  H522  C52  C53   108.63  3.000
 LI1  H521  C52  C53   109.69  3.000
 LI1  H522  C52  C51   110.19  3.000
 LI1  H521  C52  C51   109.31  3.000
 LI1  C53   C52  C51   112.84  3.000
 LI1  H532  C53  H531  105.95  3.000
 LI1  H532  C53  C55   109.17  3.000
 LI1  H531  C53  C55   109.26  3.000
 LI1  H532  C53  C52   109.55  3.000
 LI1  H531  C53  C52   109.04  3.000
 LI1  C55   C53  C52   113.59  3.000
 LI1  H552  C55  H551  105.94  3.000
 LI1  H552  C55  C56   109.49  3.000
 LI1  H551  C55  C56   109.41  3.000
 LI1  H552  C55  C53   109.35  3.000
 LI1  H551  C55  C53   109.43  3.000
 LI1  C56   C55  C53   112.98  3.000
 LI1  H562  C56  H561  106.06  3.000
 LI1  H562  C56  C57   109.18  3.000
 LI1  H561  C56  C57   110.32  3.000
 LI1  H562  C56  C55   109.37  3.000
 LI1  H561  C56  C55   108.70  3.000
 LI1  C57   C56  C55   112.98  3.000
 LI1  H572  C57  H571  105.73  3.000
 LI1  H572  C57  C58   109.19  3.000
 LI1  H571  C57  C58   108.45  3.000
 LI1  H572  C57  C56   109.28  3.000
 LI1  H571  C57  C56   108.65  3.000
 LI1  C58   C57  C56   115.13  3.000
 LI1  H58   C58  C60   108.06  3.000
 LI1  H58   C58  C59   107.91  3.000
 LI1  C60   C58  C59   110.36  3.000
 LI1  H58   C58  C57   107.69  3.000
 LI1  C60   C58  C57   110.18  3.000
 LI1  C59   C58  C57   112.49  3.000
 LI1  H593  C59  H592  107.25  3.000
 LI1  H593  C59  H591  107.67  3.000
 LI1  H592  C59  H591  107.48  3.000
 LI1  H593  C59  C58   112.35  3.000
 LI1  H592  C59  C58   111.01  3.000
 LI1  H591  C59  C58   110.85  3.000
 LI1  H603  C60  H602  107.64  3.000
 LI1  H603  C60  H601  107.60  3.000
 LI1  H602  C60  H601  107.44  3.000
 LI1  H603  C60  C58   111.61  3.000
 LI1  H602  C60  C58   111.57  3.000
 LI1  H601  C60  C58   110.78  3.000
 LI1  H112  C11  H111  106.50  3.000
 LI1  H112  C11  C12   110.10  3.000
 LI1  H111  C11  C12   110.04  3.000
 LI1  H112  C11  O1    110.37  3.000
 LI1  H111  C11  O1    110.85  3.000
 LI1  C12   C11  O1    108.95  3.000
 LI1  H122  C12  H121  106.04  3.000
 LI1  H122  C12  C13   109.24  3.000
 LI1  H121  C12  C13   109.24  3.000
 LI1  H122  C12  C11   107.82  3.000
 LI1  H121  C12  C11   109.13  3.000
 LI1  C13   C12  C11   114.99  3.000
 LI1  H13   C13  C15   107.37  3.000
 LI1  H13   C13  C14   108.13  3.000
 LI1  C15   C13  C14   112.09  3.000
 LI1  H13   C13  C12   108.03  3.000
 LI1  C15   C13  C12   111.59  3.000
 LI1  C14   C13  C12   109.47  3.000
 LI1  H143  C14  H142  107.65  3.000
 LI1  H143  C14  H141  107.24  3.000
 LI1  H142  C14  H141  107.58  3.000
 LI1  H143  C14  C13   111.99  3.000
 LI1  H142  C14  C13   111.11  3.000
 LI1  H141  C14  C13   111.07  3.000
 LI1  H152  C15  H151  105.79  3.000
 LI1  H152  C15  C16   107.94  3.000
 LI1  H151  C15  C16   109.22  3.000
 LI1  H152  C15  C13   108.94  3.000
 LI1  H151  C15  C13   109.57  3.000
 LI1  C16   C15  C13   114.97  3.000
 LI1  H162  C16  H161  105.98  3.000
 LI1  H162  C16  C17   109.74  3.000
 LI1  H161  C16  C17   109.37  3.000
 LI1  H162  C16  C15   109.22  3.000
 LI1  H161  C16  C15   110.38  3.000
 LI1  C17   C16  C15   111.97  3.000
 LI1  H172  C17  H171  105.80  3.000
 LI1  H172  C17  C18   109.45  3.000
 LI1  H171  C17  C18   108.89  3.000
 LI1  H172  C17  C16   108.29  3.000
 LI1  H171  C17  C16   109.02  3.000
 LI1  C18   C17  C16   114.99  3.000
 LI1  H18   C18  C20   108.63  3.000
 LI1  H18   C18  C19   107.71  3.000
 LI1  C20   C18  C19   109.09  3.000
 LI1  H18   C18  C17   107.96  3.000
 LI1  C20   C18  C17   111.83  3.000
 LI1  C19   C18  C17   111.49  3.000
 LI1  H193  C19  H192  107.33  3.000
 LI1  H193  C19  H191  107.82  3.000
 LI1  H192  C19  H191  107.25  3.000
 LI1  H193  C19  C18   111.18  3.000
 LI1  H192  C19  C18   112.23  3.000
 LI1  H191  C19  C18   110.81  3.000
 LI1  H202  C20  H201  105.68  3.000
 LI1  H202  C20  C21   108.30  3.000
 LI1  H201  C20  C21   109.43  3.000
 LI1  H202  C20  C18   108.15  3.000
 LI1  H201  C20  C18   108.26  3.000
 LI1  C21   C20  C18   116.50  3.000
 LI1  H212  C21  H211  105.27  3.000
 LI1  H212  C21  C22   109.45  3.000
 LI1  H211  C21  C22   108.55  3.000
 LI1  H212  C21  C20   108.15  3.000
 LI1  H211  C21  C20   109.58  3.000
 LI1  C22   C21  C20   115.37  3.000
 LI1  H222  C22  H221  105.22  3.000
 LI1  H222  C22  C23   109.38  3.000
 LI1  H221  C22  C23   108.37  3.000
 LI1  H222  C22  C21   108.43  3.000
 LI1  H221  C22  C21   109.65  3.000
 LI1  C23   C22  C21   115.32  3.000
 LI1  H23   C23  C25   106.45  3.000
 LI1  H23   C23  C24   106.83  3.000
 LI1  C25   C23  C24   111.95  3.000
 LI1  H23   C23  C22   107.65  3.000
 LI1  C25   C23  C22   113.24  3.000
 LI1  C24   C23  C22   110.34  3.000
 LI1  H243  C24  H242  107.60  3.000
 LI1  H243  C24  H241  107.61  3.000
 LI1  H242  C24  H241  107.43  3.000
 LI1  H243  C24  C23   111.38  3.000
 LI1  H242  C24  C23   111.71  3.000
 LI1  H241  C24  C23   110.91  3.000
 LI1  H252  C25  H251  105.33  3.000
 LI1  H252  C25  C26   108.79  3.000
 LI1  H251  C25  C26   108.39  3.000
 LI1  H252  C25  C23   109.37  3.000
 LI1  H251  C25  C23   108.31  3.000
 LI1  C26   C25  C23   116.12  3.000
 LI1  H262  C26  H261  106.11  3.000
 LI1  H262  C26  C27   109.87  3.000
 LI1  H261  C26  C27   109.83  3.000
 LI1  H262  C26  C25   109.80  3.000
 LI1  H261  C26  C25   109.79  3.000
 LI1  C27   C26  C25   111.31  3.000
 LI1  H272  C27  H271  105.77  3.000
 LI1  H272  C27  C28   108.62  3.000
 LI1  H271  C27  C28   108.49  3.000
 LI1  H272  C27  C26   108.71  3.000
 LI1  H271  C27  C26   108.77  3.000
 LI1  C28   C27  C26   116.01  3.000
 LI1  H28   C28  C30   107.34  3.000
 LI1  H28   C28  C29   107.32  3.000
 LI1  C30   C28  C29   110.80  3.000
 LI1  H28   C28  C27   106.25  3.000
 LI1  C30   C28  C27   112.33  3.000
 LI1  C29   C28  C27   112.43  3.000
 LI1  H293  C29  H292  107.69  3.000
 LI1  H293  C29  H291  107.21  3.000
 LI1  H292  C29  H291  107.58  3.000
 LI1  H293  C29  C28   111.68  3.000
 LI1  H292  C29  C28   111.53  3.000
 LI1  H291  C29  C28   110.93  3.000
 LI1  H303  C30  H302  107.68  3.000
 LI1  H303  C30  H301  107.59  3.000
 LI1  H302  C30  H301  107.21  3.000
 LI1  H303  C30  C28   111.48  3.000
 LI1  H302  C30  C28   111.71  3.000
 LI1  H301  C30  C28   110.96  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
 LI1  Var_01  C12   C11  O1   C1    161.19  30.0  3
 LI1  Var_02  C42   C41  O2   C2   -166.23  30.0  3
 LI1  Var_03  C13   C12  C11  O1    -60.05  30.0  3
 LI1  Var_04  C43   C42  C41  O2    -61.01  30.0  3
 LI1  Var_05  C47   C46  C45  C43  -176.89  30.0  3
 LI1  Var_06  C48   C47  C46  C45  -174.66  30.0  3
 LI1  Var_07  C52   C51  C50  C48   -64.95  30.0  3
 LI1  Var_08  C53   C52  C51  C50   177.84  30.0  3
 LI1  Var_09  C55   C53  C52  C51   177.70  30.0  3
 LI1  Var_10  C56   C55  C53  C52   179.40  30.0  3
 LI1  Var_11  C57   C56  C55  C53   176.51  30.0  3
 LI1  Var_12  C58   C57  C56  C55  -176.79  30.0  3
 LI1  Var_13  C59   C58  C57  C56   -62.84  30.0  3
 LI1  Var_14  C17   C16  C15  C13  -164.11  30.0  3
 LI1  Var_15  C18   C17  C16  C15  -173.15  30.0  3
 LI1  Var_16  C22   C21  C20  C18   -57.89  30.0  3
 LI1  Var_17  C23   C22  C21  C20   -58.55  30.0  3
 LI1  Var_18  C27   C26  C25  C23  -178.93  30.0  3
 LI1  Var_19  C28   C27  C26  C25   179.43  30.0  3
 LI1  Var_20  C29   C28  C27  C26   -62.64  30.0  3
 LI1  Var_21  H591  C59  C58  C57   -60.67  30.0  3
 LI1  Var_22  H601  C60  C58  C57    59.60  30.0  3
 LI1  Var_23  H291  C29  C28  C27  -172.55  30.0  3
 LI1  Var_24  H301  C30  C28  C27   173.53  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
 LI1  chir_01  C2   C1   C3   O2   negativ
 LI1  chir_02  C43  C42  C44  C45  positiv
 LI1  chir_03  C48  C47  C49  C50  positiv
 LI1  chir_04  C13  C12  C14  C15  negativ
 LI1  chir_05  C18  C17  C19  C20  positiv
 LI1  chir_06  C23  C22  C24  C25  negativ

