# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:19:39 2022
#   Inital geometry file: a 268 line input string
#   Ligand name: (3beta,9beta,14beta,17alpha)-cholest-5-en-3-yl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[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
 2OB  2OB  '(3beta,9beta,14beta,17alpha)-cholest-5-en-3-yl (9Z)-octadec-9-enoate'  ligand  125  47  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2OB
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
 2OB  O2    O  O     0  -0.457   4.0266  -1.5016   -2.8547
 2OB  C48   C  C     0   0.569   5.2015  -1.2812   -3.0251
 2OB  O1    O  O2    0  -0.467   5.7011  -0.0816   -3.2984
 2OB  C3    C  CH1   0   0.058   4.8148   1.0088   -3.6104
 2OB  C2    C  CH2   0  -0.468   5.4141   2.2869   -3.0626
 2OB  C4    C  CH2   0  -0.544   4.6599   1.0879   -5.1238
 2OB  C5    C  C     0   0.216   3.8722   2.3018   -5.5375
 2OB  C10   C  CT    0  -0.124   4.3450   3.6360   -4.9846
 2OB  C9    C  CH1   0  -0.179   3.2722   4.7270   -5.2384
 2OB  C11   C  CH2   0  -0.448   3.7405   6.1342   -4.8428
 2OB  C12   C  CH2   0  -0.409   2.7505   7.2481   -5.1925
 2OB  C13   C  CT    0  -0.045   2.3610   7.2061   -6.6697
 2OB  C18   C  CH3   0  -0.685   3.5744   7.4787   -7.5630
 2OB  C17   C  CH1   0  -0.179   1.1669   8.0939   -7.0979
 2OB  C20   C  CH1   0  -0.230   1.4065   9.5885   -7.3356
 2OB  C22   C  CH2   0  -0.416   0.1485  10.2915   -7.8704
 2OB  C23   C  CH2   0  -0.444  -1.0442  10.3243   -6.9201
 2OB  C24   C  CH2   0  -0.405  -2.2392  11.0405   -7.5425
 2OB  C25   C  CH1   0  -0.232  -3.4785  11.1667   -6.6494
 2OB  C27   C  CH3   0  -0.656  -3.2100  12.0135   -5.4079
 2OB  C26   C  CH3   0  -0.657  -4.0532   9.8063   -6.2642
 2OB  C21   C  CH3   0  -0.672   1.9346  10.3114   -6.0975
 2OB  C16   C  CH2   0  -0.447   0.6182   7.3757   -8.3567
 2OB  C15   C  CH2   0  -0.445   1.1155   5.9175   -8.2940
 2OB  C14   C  CH1   0  -0.175   1.7617   5.8124   -6.9175
 2OB  C8    C  CH1   0  -0.251   2.7211   4.6628   -6.6718
 2OB  C7    C  CH2   0  -0.457   2.0337   3.3214   -6.8923
 2OB  C6    C  C1    0  -0.315   2.8311   2.1787   -6.3589
 2OB  C19   C  CH3   0  -0.687   5.6889   3.9937   -5.6422
 2OB  C1    C  CH2   0  -0.438   4.5458   3.4759   -3.4622
 2OB  C47   C  CH2   0  -0.556   6.2599  -2.3533   -3.0069
 2OB  C46   C  CH2   0  -0.432   5.9672  -3.3886   -4.0991
 2OB  C45   C  CH2   0  -0.438   5.9060  -2.7857   -5.4983
 2OB  C44   C  CH2   0  -0.420   5.5009  -3.7946   -6.5652
 2OB  C43   C  CH2   0  -0.419   5.3583  -3.1970   -7.9633
 2OB  C42   C  CH2   0  -0.426   4.3053  -2.0964   -8.0630
 2OB  C41   C  CH2   0  -0.487   4.0139  -1.6794   -9.5051
 2OB  C40   C  C1    0  -0.215   2.9271  -0.6529   -9.5883
 2OB  C39   C  C1    0  -0.196   3.0421   0.6167   -9.9742
 2OB  C38   C  CH2   0  -0.476   4.2851   1.3312  -10.4111
 2OB  C37   C  CH2   0  -0.431   4.3516   2.7537   -9.8591
 2OB  C36   C  CH2   0  -0.408   5.5959   3.5128  -10.2997
 2OB  C35   C  CH2   0  -0.425   5.5834   4.9717   -9.8637
 2OB  C34   C  CH2   0  -0.409   6.8376   5.7418  -10.2527
 2OB  C33   C  CH2   0  -0.405   6.7680   7.2166   -9.8771
 2OB  C32   C  CH2   0  -0.419   8.0313   7.9940  -10.2227
 2OB  C31   C  CH3   0  -0.661   7.9284   9.4709   -9.8675
 2OB  H3    H  HCH1  0   0.241   3.8391   0.8383   -3.1479
 2OB  H21   H  HCH2  0   0.231   6.4363   2.4119   -3.4322
 2OB  H22   H  HCH2  0   0.248   5.4762   2.2341   -1.9730
 2OB  H41   H  HCH2  0   0.251   4.1759   0.1860   -5.5081
 2OB  H42   H  HCH2  0   0.239   5.6615   1.1226   -5.5666
 2OB  H9    H  HCH1  0   0.205   2.4221   4.4806   -4.5830
 2OB  H111  H  HCH2  0   0.221   4.6978   6.3655   -5.3149
 2OB  H112  H  HCH2  0   0.232   3.9296   6.1668   -3.7667
 2OB  H121  H  HCH2  0   0.206   1.8418   7.1453   -4.5870
 2OB  H122  H  HCH2  0   0.224   3.1952   8.2056   -4.9141
 2OB  H181  H  HCH3  0   0.228   4.3552   6.7283   -7.4466
 2OB  H182  H  HCH3  0   0.230   3.3125   7.4902   -8.6225
 2OB  H183  H  HCH3  0   0.227   4.0234   8.4458   -7.3276
 2OB  H17   H  HCH1  0   0.207   0.4186   7.9982   -6.2994
 2OB  H20   H  HCH1  0   0.213   2.1625   9.6847   -8.1252
 2OB  H221  H  HCH2  0   0.213   0.4213  11.3214   -8.1260
 2OB  H222  H  HCH2  0   0.220  -0.1605   9.8255   -8.8110
 2OB  H231  H  HCH2  0   0.217  -1.3290   9.3038   -6.6479
 2OB  H232  H  HCH2  0   0.219  -0.7570  10.8201   -5.9881
 2OB  H241  H  HCH2  0   0.211  -2.5192  10.5176   -8.4640
 2OB  H242  H  HCH2  0   0.209  -1.9265  12.0444   -7.8511
 2OB  H25   H  HCH1  0   0.216  -4.2377  11.6889   -7.2428
 2OB  H271  H  HCH3  0   0.214  -2.4989  11.5280   -4.7364
 2OB  H272  H  HCH3  0   0.223  -4.1290  12.1807   -4.8431
 2OB  H273  H  HCH3  0   0.220  -2.8020  12.9912   -5.6723
 2OB  H261  H  HCH3  0   0.215  -3.3633   9.2438   -5.6316
 2OB  H262  H  HCH3  0   0.223  -4.9868   9.9178   -5.7094
 2OB  H263  H  HCH3  0   0.220  -4.2664   9.1983   -7.1460
 2OB  H211  H  HCH3  0   0.214   1.3339  10.0862   -5.2138
 2OB  H212  H  HCH3  0   0.224   1.9178  11.3941   -6.2415
 2OB  H213  H  HCH3  0   0.228   2.9628  10.0300   -5.8739
 2OB  H161  H  HCH2  0   0.219   0.9747   7.8701   -9.2642
 2OB  H162  H  HCH2  0   0.227  -0.4718   7.4311   -8.3923
 2OB  H151  H  HCH2  0   0.229   0.3116   5.1934   -8.4337
 2OB  H152  H  HCH2  0   0.215   1.8557   5.7206   -9.0754
 2OB  H14   H  HCH1  0   0.203   0.9492   5.7059   -6.1800
 2OB  H8    H  HCH1  0   0.218   3.5472   4.7332   -7.3905
 2OB  H71   H  HCH2  0   0.239   1.8522   3.1611   -7.9599
 2OB  H72   H  HCH2  0   0.224   1.0397   3.3334   -6.4253
 2OB  H6    H  H     0   0.220   2.5486   1.1860   -6.6995
 2OB  H191  H  HCH3  0   0.231   6.1839   4.8186   -5.1283
 2OB  H192  H  HCH3  0   0.239   6.3827   3.1539   -5.6314
 2OB  H193  H  HCH3  0   0.236   5.5589   4.2806   -6.6869
 2OB  H11   H  HCH2  0   0.226   3.5633   3.3667   -2.9899
 2OB  H12   H  HCH2  0   0.243   4.9854   4.3869   -3.0511
 2OB  H471  H  HCH2  0   0.276   6.2451  -2.8402   -2.0289
 2OB  H472  H  HCH2  0   0.252   7.2509  -1.9200   -3.1439
 2OB  H461  H  HCH2  0   0.225   5.0187  -3.8827   -3.8738
 2OB  H462  H  HCH2  0   0.239   6.7361  -4.1636   -4.0584
 2OB  H451  H  HCH2  0   0.216   6.8728  -2.3403   -5.7566
 2OB  H452  H  HCH2  0   0.225   5.1845  -1.9639   -5.5033
 2OB  H441  H  HCH2  0   0.222   6.2331  -4.6077   -6.5936
 2OB  H442  H  HCH2  0   0.209   4.5490  -4.2535   -6.2762
 2OB  H431  H  HCH2  0   0.211   6.3250  -2.8054   -8.2976
 2OB  H432  H  HCH2  0   0.219   5.0994  -4.0002   -8.6608
 2OB  H421  H  HCH2  0   0.212   3.3779  -2.4318   -7.5859
 2OB  H422  H  HCH2  0   0.223   4.6286  -1.2092   -7.5114
 2OB  H411  H  HCH2  0   0.227   3.7080  -2.5652  -10.0733
 2OB  H412  H  HCH2  0   0.227   4.9333  -1.3201   -9.9731
 2OB  H40   H  H     0   0.223   1.9420  -0.9984   -9.2851
 2OB  H39   H  H     0   0.220   2.1391   1.2239   -9.9776
 2OB  H381  H  HCH2  0   0.225   4.3114   1.3829  -11.5065
 2OB  H382  H  HCH2  0   0.225   5.1792   0.7786  -10.1123
 2OB  H371  H  HCH2  0   0.205   3.4605   3.3021  -10.1853
 2OB  H372  H  HCH2  0   0.237   4.3056   2.7216   -8.7657
 2OB  H361  H  HCH2  0   0.207   6.4865   3.0179   -9.8970
 2OB  H362  H  HCH2  0   0.207   5.6885   3.4617  -11.3904
 2OB  H351  H  HCH2  0   0.212   5.4563   5.0234   -8.7768
 2OB  H352  H  HCH2  0   0.208   4.7036   5.4709  -10.2855
 2OB  H341  H  HCH2  0   0.206   7.7083   5.2822   -9.7721
 2OB  H342  H  HCH2  0   0.206   7.0044   5.6498  -11.3319
 2OB  H331  H  HCH2  0   0.204   5.9108   7.6773  -10.3809
 2OB  H332  H  HCH2  0   0.207   6.5662   7.3095   -8.8037
 2OB  H321  H  HCH2  0   0.210   8.2401   7.8884  -11.2921
 2OB  H322  H  HCH2  0   0.210   8.8848   7.5480   -9.7028
 2OB  H311  H  HCH3  0   0.215   7.7451   9.6075   -8.8001
 2OB  H312  H  HCH3  0   0.225   8.8419  10.0111  -10.1192
 2OB  H313  H  HCH3  0   0.215   7.1048   9.9460  -10.4040

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
 2OB  O2   C48   double  1.208  0.020  1.208
 2OB  C48  C47   single  1.507  0.020  1.507
 2OB  C48  O1    single  1.328  0.020  1.328
 2OB  O1   C3    single  1.439  0.020  1.439
 2OB  C3   C4    single  1.523  0.020  1.523
 2OB  C3   C2    single  1.514  0.020  1.514
 2OB  C3   H3    single  0.970  0.020  1.090
 2OB  C2   C1    single  1.525  0.020  1.525
 2OB  C2   H21   single  0.970  0.020  1.090
 2OB  C2   H22   single  0.970  0.020  1.090
 2OB  C4   C5    single  1.505  0.020  1.505
 2OB  C4   H41   single  0.970  0.020  1.090
 2OB  C4   H42   single  0.970  0.020  1.090
 2OB  C5   C6    double  1.332  0.020  1.332
 2OB  C5   C10   single  1.520  0.020  1.520
 2OB  C10  C1    single  1.544  0.020  1.544
 2OB  C10  C19   single  1.538  0.020  1.538
 2OB  C10  C9    single  1.551  0.020  1.551
 2OB  C9   C8    single  1.537  0.020  1.537
 2OB  C9   C11   single  1.535  0.020  1.535
 2OB  C9   H9    single  0.970  0.020  1.090
 2OB  C11  C12   single  1.531  0.020  1.531
 2OB  C11  H111  single  0.970  0.020  1.090
 2OB  C11  H112  single  0.970  0.020  1.090
 2OB  C12  C13   single  1.528  0.020  1.528
 2OB  C12  H121  single  0.970  0.020  1.090
 2OB  C12  H122  single  0.970  0.020  1.090
 2OB  C13  C14   single  1.537  0.020  1.537
 2OB  C13  C18   single  1.531  0.020  1.531
 2OB  C13  C17   single  1.548  0.020  1.548
 2OB  C18  H181  single  0.970  0.020  1.090
 2OB  C18  H182  single  0.970  0.020  1.090
 2OB  C18  H183  single  0.970  0.020  1.090
 2OB  C17  C16   single  1.550  0.020  1.550
 2OB  C17  C20   single  1.532  0.020  1.532
 2OB  C17  H17   single  0.970  0.020  1.090
 2OB  C20  C21   single  1.528  0.020  1.528
 2OB  C20  C22   single  1.537  0.020  1.537
 2OB  C20  H20   single  0.970  0.020  1.090
 2OB  C22  C23   single  1.525  0.020  1.525
 2OB  C22  H221  single  0.970  0.020  1.090
 2OB  C22  H222  single  0.970  0.020  1.090
 2OB  C23  C24   single  1.526  0.020  1.526
 2OB  C23  H231  single  0.970  0.020  1.090
 2OB  C23  H232  single  0.970  0.020  1.090
 2OB  C24  C25   single  1.533  0.020  1.533
 2OB  C24  H241  single  0.970  0.020  1.090
 2OB  C24  H242  single  0.970  0.020  1.090
 2OB  C25  C27   single  1.527  0.020  1.527
 2OB  C25  C26   single  1.526  0.020  1.526
 2OB  C25  H25   single  0.970  0.020  1.090
 2OB  C27  H271  single  0.970  0.020  1.090
 2OB  C27  H272  single  0.970  0.020  1.090
 2OB  C27  H273  single  0.970  0.020  1.090
 2OB  C26  H261  single  0.970  0.020  1.090
 2OB  C26  H262  single  0.970  0.020  1.090
 2OB  C26  H263  single  0.970  0.020  1.090
 2OB  C21  H211  single  0.970  0.020  1.090
 2OB  C21  H212  single  0.970  0.020  1.090
 2OB  C21  H213  single  0.970  0.020  1.090
 2OB  C16  C15   single  1.542  0.020  1.542
 2OB  C16  H161  single  0.970  0.020  1.090
 2OB  C16  H162  single  0.970  0.020  1.090
 2OB  C15  C14   single  1.524  0.020  1.524
 2OB  C15  H151  single  0.970  0.020  1.090
 2OB  C15  H152  single  0.970  0.020  1.090
 2OB  C14  C8    single  1.517  0.020  1.517
 2OB  C14  H14   single  0.970  0.020  1.090
 2OB  C8   C7    single  1.523  0.020  1.523
 2OB  C8   H8    single  0.970  0.020  1.090
 2OB  C7   C6    single  1.492  0.020  1.492
 2OB  C7   H71   single  0.970  0.020  1.090
 2OB  C7   H72   single  0.970  0.020  1.090
 2OB  C6   H6    single  0.930  0.020  1.080
 2OB  C19  H191  single  0.970  0.020  1.090
 2OB  C19  H192  single  0.970  0.020  1.090
 2OB  C19  H193  single  0.970  0.020  1.090
 2OB  C1   H11   single  0.970  0.020  1.090
 2OB  C1   H12   single  0.970  0.020  1.090
 2OB  C47  C46   single  1.533  0.020  1.533
 2OB  C47  H471  single  0.970  0.020  1.090
 2OB  C47  H472  single  0.970  0.020  1.090
 2OB  C46  C45   single  1.525  0.020  1.525
 2OB  C46  H461  single  0.970  0.020  1.090
 2OB  C46  H462  single  0.970  0.020  1.090
 2OB  C45  C44   single  1.523  0.020  1.523
 2OB  C45  H451  single  0.970  0.020  1.090
 2OB  C45  H452  single  0.970  0.020  1.090
 2OB  C44  C43   single  1.527  0.020  1.527
 2OB  C44  H441  single  0.970  0.020  1.090
 2OB  C44  H442  single  0.970  0.020  1.090
 2OB  C43  C42   single  1.526  0.020  1.526
 2OB  C43  H431  single  0.970  0.020  1.090
 2OB  C43  H432  single  0.970  0.020  1.090
 2OB  C42  C41   single  1.529  0.020  1.529
 2OB  C42  H421  single  0.970  0.020  1.090
 2OB  C42  H422  single  0.970  0.020  1.090
 2OB  C41  C40   single  1.497  0.020  1.497
 2OB  C41  H411  single  0.970  0.020  1.090
 2OB  C41  H412  single  0.970  0.020  1.090
 2OB  C40  C39   double  1.332  0.020  1.332
 2OB  C40  H40   single  0.930  0.020  1.080
 2OB  C39  C38   single  1.499  0.020  1.499
 2OB  C39  H39   single  0.930  0.020  1.080
 2OB  C38  C37   single  1.527  0.020  1.527
 2OB  C38  H381  single  0.970  0.020  1.090
 2OB  C38  H382  single  0.970  0.020  1.090
 2OB  C37  C36   single  1.523  0.020  1.523
 2OB  C37  H371  single  0.970  0.020  1.090
 2OB  C37  H372  single  0.970  0.020  1.090
 2OB  C36  C35   single  1.523  0.020  1.523
 2OB  C36  H361  single  0.970  0.020  1.090
 2OB  C36  H362  single  0.970  0.020  1.090
 2OB  C35  C34   single  1.522  0.020  1.522
 2OB  C35  H351  single  0.970  0.020  1.090
 2OB  C35  H352  single  0.970  0.020  1.090
 2OB  C34  C33   single  1.523  0.020  1.523
 2OB  C34  H341  single  0.970  0.020  1.090
 2OB  C34  H342  single  0.970  0.020  1.090
 2OB  C33  C32   single  1.523  0.020  1.523
 2OB  C33  H331  single  0.970  0.020  1.090
 2OB  C33  H332  single  0.970  0.020  1.090
 2OB  C32  C31   single  1.522  0.020  1.522
 2OB  C32  H321  single  0.970  0.020  1.090
 2OB  C32  H322  single  0.970  0.020  1.090
 2OB  C31  H311  single  0.970  0.020  1.090
 2OB  C31  H312  single  0.970  0.020  1.090
 2OB  C31  H313  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
 2OB  C47   C48  O1    112.40  3.000
 2OB  O1    C48  O2    124.05  3.000
 2OB  C47   C48  O2    123.50  3.000
 2OB  C3    O1   C48   119.83  3.000
 2OB  H3    C3   C4    109.74  3.000
 2OB  H3    C3   C2    109.38  3.000
 2OB  C4    C3   C2    110.85  3.000
 2OB  H3    C3   O1    109.86  3.000
 2OB  C2    C3   O1    108.50  3.000
 2OB  C4    C3   O1    108.50  3.000
 2OB  H22   C2   H21   106.81  3.000
 2OB  H22   C2   C1    109.34  3.000
 2OB  H21   C2   C1    110.75  3.000
 2OB  H22   C2   C3    110.03  3.000
 2OB  H21   C2   C3    110.12  3.000
 2OB  C1    C2   C3    109.74  3.000
 2OB  H42   C4   H41   106.79  3.000
 2OB  H42   C4   C5    109.99  3.000
 2OB  H41   C4   C5    109.69  3.000
 2OB  H42   C4   C3    108.07  3.000
 2OB  H41   C4   C3    110.58  3.000
 2OB  C5    C4   C3    111.60  3.000
 2OB  C6    C5   C10   123.28  3.000
 2OB  C10   C5   C4    116.44  3.000
 2OB  C6    C5   C4    120.28  3.000
 2OB  C1    C10  C19   109.39  3.000
 2OB  C19   C10  C9    111.76  3.000
 2OB  C1    C10  C9    108.92  3.000
 2OB  C9    C10  C5    110.05  3.000
 2OB  C19   C10  C5    108.69  3.000
 2OB  C1    C10  C5    107.95  3.000
 2OB  H9    C9   C8    105.60  3.000
 2OB  H9    C9   C11   106.69  3.000
 2OB  C8    C9   C11   112.84  3.000
 2OB  H9    C9   C10   106.21  3.000
 2OB  C11   C9   C10   113.06  3.000
 2OB  C8    C9   C10   111.79  3.000
 2OB  H112  C11  H111  105.52  3.000
 2OB  H112  C11  C12   108.36  3.000
 2OB  H111  C11  C12   108.30  3.000
 2OB  H112  C11  C9    109.51  3.000
 2OB  H111  C11  C9    110.50  3.000
 2OB  C12   C11  C9    114.26  3.000
 2OB  H122  C12  H121  106.20  3.000
 2OB  H122  C12  C13   111.99  3.000
 2OB  H121  C12  C13   108.65  3.000
 2OB  H122  C12  C11   108.45  3.000
 2OB  H121  C12  C11   109.97  3.000
 2OB  C13   C12  C11   111.45  3.000
 2OB  C14   C13  C17   100.06  3.000
 2OB  C17   C13  C18   110.35  3.000
 2OB  C14   C13  C18   112.10  3.000
 2OB  C17   C13  C12   116.62  3.000
 2OB  C18   C13  C12   110.92  3.000
 2OB  C14   C13  C12   106.27  3.000
 2OB  H183  C18  H182  107.38  3.000
 2OB  H183  C18  H181  107.00  3.000
 2OB  H182  C18  H181  106.45  3.000
 2OB  H183  C18  C13   110.96  3.000
 2OB  H182  C18  C13   112.21  3.000
 2OB  H181  C18  C13   112.52  3.000
 2OB  H17   C17  C16   107.99  3.000
 2OB  H17   C17  C20   107.71  3.000
 2OB  C16   C17  C20   112.42  3.000
 2OB  H17   C17  C13   105.93  3.000
 2OB  C20   C17  C13   118.79  3.000
 2OB  C16   C17  C13   103.42  3.000
 2OB  H20   C20  C21   107.67  3.000
 2OB  H20   C20  C22   105.86  3.000
 2OB  C21   C20  C22   110.39  3.000
 2OB  H20   C20  C17   107.75  3.000
 2OB  C22   C20  C17   111.85  3.000
 2OB  C21   C20  C17   112.94  3.000
 2OB  H222  C22  H221  105.67  3.000
 2OB  H222  C22  C23   108.90  3.000
 2OB  H221  C22  C23   108.65  3.000
 2OB  H222  C22  C20   109.60  3.000
 2OB  H221  C22  C20   107.90  3.000
 2OB  C23   C22  C20   115.66  3.000
 2OB  H232  C23  H231  106.21  3.000
 2OB  H232  C23  C24   109.90  3.000
 2OB  H231  C23  C24   109.60  3.000
 2OB  H232  C23  C22   109.59  3.000
 2OB  H231  C23  C22   109.79  3.000
 2OB  C24   C23  C22   111.62  3.000
 2OB  H242  C24  H241  105.86  3.000
 2OB  H242  C24  C25   108.62  3.000
 2OB  H241  C24  C25   108.83  3.000
 2OB  H242  C24  C23   108.74  3.000
 2OB  H241  C24  C23   108.61  3.000
 2OB  C25   C24  C23   115.73  3.000
 2OB  H25   C25  C26   107.49  3.000
 2OB  H25   C25  C27   107.33  3.000
 2OB  C26   C25  C27   110.82  3.000
 2OB  H25   C25  C24   106.49  3.000
 2OB  C26   C25  C24   112.21  3.000
 2OB  C27   C25  C24   112.17  3.000
 2OB  H273  C27  H272  107.62  3.000
 2OB  H273  C27  H271  107.67  3.000
 2OB  H272  C27  H271  107.35  3.000
 2OB  H273  C27  C25   111.44  3.000
 2OB  H272  C27  C25   110.96  3.000
 2OB  H271  C27  C25   111.60  3.000
 2OB  H263  C26  H262  107.48  3.000
 2OB  H263  C26  H261  107.72  3.000
 2OB  H262  C26  H261  107.36  3.000
 2OB  H263  C26  C25   111.47  3.000
 2OB  H262  C26  C25   111.05  3.000
 2OB  H261  C26  C25   111.56  3.000
 2OB  H213  C21  H212  107.31  3.000
 2OB  H213  C21  H211  107.45  3.000
 2OB  H212  C21  H211  107.61  3.000
 2OB  H213  C21  C20   111.74  3.000
 2OB  H212  C21  C20   110.91  3.000
 2OB  H211  C21  C20   111.60  3.000
 2OB  H162  C16  H161  106.00  3.000
 2OB  H162  C16  C15   111.79  3.000
 2OB  H161  C16  C15   110.87  3.000
 2OB  H162  C16  C17   110.88  3.000
 2OB  H161  C16  C17   110.44  3.000
 2OB  C15   C16  C17   106.92  3.000
 2OB  H152  C15  H151  106.72  3.000
 2OB  H152  C15  C14   110.23  3.000
 2OB  H151  C15  C14   112.48  3.000
 2OB  H152  C15  C16   111.06  3.000
 2OB  H151  C15  C16   112.63  3.000
 2OB  C14   C15  C16   103.81  3.000
 2OB  H14   C14  C8    106.52  3.000
 2OB  H14   C14  C15   107.36  3.000
 2OB  C8    C14  C15   117.81  3.000
 2OB  H14   C14  C13   105.49  3.000
 2OB  C8    C14  C13   114.48  3.000
 2OB  C15   C14  C13   104.38  3.000
 2OB  H8    C8   C7    107.54  3.000
 2OB  H8    C8   C14   108.74  3.000
 2OB  C7    C8   C14   111.00  3.000
 2OB  H8    C8   C9    109.77  3.000
 2OB  C7    C8   C9    109.49  3.000
 2OB  C14   C8   C9    110.25  3.000
 2OB  H72   C7   H71   105.44  3.000
 2OB  H72   C7   C6    109.88  3.000
 2OB  H71   C7   C6    108.98  3.000
 2OB  H72   C7   C8    109.70  3.000
 2OB  H71   C7   C8    110.18  3.000
 2OB  C6    C7   C8    112.43  3.000
 2OB  H6    C6   C7    116.65  3.000
 2OB  H6    C6   C5    118.74  3.000
 2OB  C7    C6   C5    124.58  3.000
 2OB  H193  C19  H192  106.74  3.000
 2OB  H193  C19  H191  107.83  3.000
 2OB  H192  C19  H191  106.82  3.000
 2OB  H193  C19  C10   111.49  3.000
 2OB  H192  C19  C10   111.90  3.000
 2OB  H191  C19  C10   111.77  3.000
 2OB  H12   C1   H11   106.37  3.000
 2OB  H12   C1   C10   109.70  3.000
 2OB  H11   C1   C10   108.59  3.000
 2OB  H12   C1   C2    108.82  3.000
 2OB  H11   C1   C2    108.66  3.000
 2OB  C10   C1   C2    114.40  3.000
 2OB  H472  C47  H471  107.57  3.000
 2OB  H472  C47  C46   110.63  3.000
 2OB  H471  C47  C46   109.52  3.000
 2OB  H472  C47  C48   110.75  3.000
 2OB  H471  C47  C48   108.56  3.000
 2OB  C46   C47  C48   109.74  3.000
 2OB  H462  C46  H461  106.40  3.000
 2OB  H462  C46  C45   110.06  3.000
 2OB  H461  C46  C45   109.45  3.000
 2OB  H462  C46  C47   108.55  3.000
 2OB  H461  C46  C47   108.91  3.000
 2OB  C45   C46  C47   113.23  3.000
 2OB  H452  C45  H451  106.00  3.000
 2OB  H452  C45  C44   108.61  3.000
 2OB  H451  C45  C44   109.81  3.000
 2OB  H452  C45  C46   109.14  3.000
 2OB  H451  C45  C46   109.98  3.000
 2OB  C44   C45  C46   113.05  3.000
 2OB  H442  C44  H441  106.07  3.000
 2OB  H442  C44  C43   108.92  3.000
 2OB  H441  C44  C43   109.23  3.000
 2OB  H442  C44  C45   108.89  3.000
 2OB  H441  C44  C45   109.41  3.000
 2OB  C43   C44  C45   114.01  3.000
 2OB  H432  C43  H431  106.06  3.000
 2OB  H432  C43  C42   108.92  3.000
 2OB  H431  C43  C42   109.34  3.000
 2OB  H432  C43  C44   108.56  3.000
 2OB  H431  C43  C44   109.68  3.000
 2OB  C42   C43  C44   113.98  3.000
 2OB  H422  C42  H421  106.20  3.000
 2OB  H422  C42  C41   108.11  3.000
 2OB  H421  C42  C41   109.44  3.000
 2OB  H422  C42  C43   110.37  3.000
 2OB  H421  C42  C43   109.56  3.000
 2OB  C41   C42  C43   112.93  3.000
 2OB  H412  C41  H411  106.18  3.000
 2OB  H412  C41  C40   111.20  3.000
 2OB  H411  C41  C40   108.83  3.000
 2OB  H412  C41  C42   109.47  3.000
 2OB  H411  C41  C42   108.77  3.000
 2OB  C40   C41  C42   112.19  3.000
 2OB  H40   C40  C39   117.51  3.000
 2OB  H40   C40  C41   115.11  3.000
 2OB  C39   C40  C41   127.37  3.000
 2OB  H39   C39  C38   114.91  3.000
 2OB  H39   C39  C40   117.47  3.000
 2OB  C38   C39  C40   127.62  3.000
 2OB  H382  C38  H381  106.10  3.000
 2OB  H382  C38  C37   109.67  3.000
 2OB  H381  C38  C37   108.42  3.000
 2OB  H382  C38  C39   110.97  3.000
 2OB  H381  C38  C39   109.48  3.000
 2OB  C37   C38  C39   112.01  3.000
 2OB  H372  C37  H371  106.13  3.000
 2OB  H372  C37  C36   109.75  3.000
 2OB  H371  C37  C36   109.20  3.000
 2OB  H372  C37  C38   109.38  3.000
 2OB  H371  C37  C38   108.85  3.000
 2OB  C36   C37  C38   113.28  3.000
 2OB  H362  C36  H361  106.02  3.000
 2OB  H362  C36  C35   109.29  3.000
 2OB  H361  C36  C35   109.53  3.000
 2OB  H362  C36  C37   109.50  3.000
 2OB  H361  C36  C37   109.43  3.000
 2OB  C35   C36  C37   112.83  3.000
 2OB  H352  C35  H351  105.50  3.000
 2OB  H352  C35  C34   109.43  3.000
 2OB  H351  C35  C34   108.98  3.000
 2OB  H352  C35  C36   109.44  3.000
 2OB  H351  C35  C36   109.29  3.000
 2OB  C34   C35  C36   113.87  3.000
 2OB  H342  C34  H341  106.01  3.000
 2OB  H342  C34  C33   109.33  3.000
 2OB  H341  C34  C33   109.53  3.000
 2OB  H342  C34  C35   109.55  3.000
 2OB  H341  C34  C35   109.30  3.000
 2OB  C33   C34  C35   112.89  3.000
 2OB  H332  C33  H331  105.70  3.000
 2OB  H332  C33  C32   109.37  3.000
 2OB  H331  C33  C32   109.27  3.000
 2OB  H332  C33  C34   109.38  3.000
 2OB  H331  C33  C34   109.23  3.000
 2OB  C32   C33  C34   113.60  3.000
 2OB  H322  C32  H321  106.02  3.000
 2OB  H322  C32  C31   109.71  3.000
 2OB  H321  C32  C31   109.54  3.000
 2OB  H322  C32  C33   109.33  3.000
 2OB  H321  C32  C33   109.31  3.000
 2OB  C31   C32  C33   112.72  3.000
 2OB  H313  C31  H312  107.63  3.000
 2OB  H313  C31  H311  107.42  3.000
 2OB  H312  C31  H311  107.72  3.000
 2OB  H313  C31  C32   111.00  3.000
 2OB  H312  C31  C32   111.72  3.000
 2OB  H311  C31  C32   111.15  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
 2OB  Var_01  C6    C5   C4   C3   -128.67  30.0  1
 2OB  Var_02  C10   C1   C2   C3    -57.52  30.0  1
 2OB  Var_03  C7    C6   C5   C4   -176.29  30.0  1
 2OB  Var_04  C8    C7   C6   C5     13.55  30.0  1
 2OB  Var_05  C13   C12  C11  C9    -53.70  30.0  1
 2OB  Var_06  C14   C15  C16  C17     7.47  30.0  1
 2OB  Var_07  C47   C48  O1   C3    168.05  30.0  1
 2OB  Var_08  C38   C39  C40  C41    -0.40   0.0  2
 2OB  Var_09  C46   C47  C48  O2     59.79  30.0  3
 2OB  Var_10  C45   C46  C47  C48    58.35  30.0  3
 2OB  Var_11  C24   C23  C22  C20  -179.95  30.0  3
 2OB  Var_12  C25   C24  C23  C22  -178.15  30.0  3
 2OB  Var_13  C27   C25  C24  C23    63.44  30.0  3
 2OB  Var_14  C44   C45  C46  C47  -175.20  30.0  3
 2OB  Var_15  C43   C44  C45  C46   176.83  30.0  3
 2OB  Var_16  C42   C43  C44  C45   -60.28  30.0  3
 2OB  Var_17  C41   C42  C43  C44  -170.33  30.0  3
 2OB  Var_18  C40   C41  C42  C43   176.91  30.0  3
 2OB  Var_19  C39   C40  C41  C42   112.99  30.0  3
 2OB  Var_20  C37   C38  C39  C40  -139.46  30.0  3
 2OB  Var_21  C36   C37  C38  C39  -179.29  30.0  3
 2OB  Var_22  C35   C36  C37  C38   174.10  30.0  3
 2OB  Var_23  C34   C35  C36  C37   178.11  30.0  3
 2OB  Var_24  C33   C34  C35  C36   176.70  30.0  3
 2OB  Var_25  C32   C33  C34  C35   178.32  30.0  3
 2OB  Var_26  C31   C32  C33  C34   178.72  30.0  3
 2OB  Var_27  H271  C27  C25  C24   -66.47  30.0  3
 2OB  Var_28  H261  C26  C25  C24    65.68  30.0  3
 2OB  Var_29  H311  C31  C32  C33    59.50  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
 2OB  chir_01  C3   O1   C4   C2   positiv
 2OB  chir_02  C10  C1   C5   C9   negativ
 2OB  chir_03  C9   C10  C8   C11  positiv
 2OB  chir_04  C13  C17  C14  C12  positiv
 2OB  chir_05  C17  C13  C16  C20  positiv
 2OB  chir_06  C20  C22  C21  C17  negativ
 2OB  chir_07  C14  C13  C15  C8   negativ
 2OB  chir_08  C8   C7   C14  C9   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
 2OB  plan-1  O2   0.020
 2OB  plan-1  C48  0.020
 2OB  plan-1  O1   0.020
 2OB  plan-1  C47  0.020
 2OB  plan-2  C41  0.020
 2OB  plan-2  C40  0.020
 2OB  plan-2  C39  0.020
 2OB  plan-2  C38  0.020
 2OB  plan-2  H40  0.020
 2OB  plan-2  H39  0.020

