# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug 14 08:30:50 2022
#   Inital geometry file: a 331 line input string
#   Ligand name: (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H](O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C@@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78
#
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
 JB0  JB0  "(6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione"
  ligand  151  77  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JB0
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
 JB0  C10  C  CH1   0   0.039  22.2568  -25.1746  29.0308
 JB0  C15  C  CH1   0  -0.020  25.1132  -24.8131  33.4216
 JB0  C17  C  CH2   0  -0.519  25.9885  -25.4045  34.5251
 JB0  C20  C  CH1   0   0.041  25.9893  -28.6025  36.3350
 JB0  C21  C  CH2   0  -0.500  27.2046  -29.2656  36.9636
 JB0  C22  C  CH2   0  -0.502  26.7956  -30.5518  37.6734
 JB0  C26  C  C     0  -0.547  25.1465  -31.3599  41.5851
 JB0  C01  C  CH3   0  -0.700  22.8494  -27.5684  25.2259
 JB0  C02  C  CH1   0  -0.006  23.0042  -26.0674  25.0083
 JB0  C04  C  CH1   0   0.321  21.5688  -25.2998  26.7632
 JB0  C05  C  CH2   0  -0.497  20.5804  -24.6744  25.7985
 JB0  C06  C  CH2   0  -0.510  20.6301  -25.4230  24.4697
 JB0  C07  C  CH1   0   0.059  22.0623  -25.4788  23.9510
 JB0  C11  C  CH2   0  -0.576  22.6949  -24.0650  29.9738
 JB0  C12  C  CH1   0   0.288  23.1469  -24.6075  31.3181
 JB0  C14  C  CH1   0   0.061  25.1348  -25.7296  32.2025
 JB0  C18  C  CH1   0   0.320  25.5726  -26.8349  34.8018
 JB0  C23  C  CH1   0   0.325  25.6552  -30.2805  38.6344
 JB0  C25  C  CR16  0   0.037  24.3529  -31.4033  40.2717
 JB0  C27  C  CR16  0   0.273  25.2927  -32.7210  42.2316
 JB0  C29  C  CH1   0   0.018  26.5239  -34.7498  41.9317
 JB0  C30  C  CH1   0   0.041  26.8844  -35.6507  40.7516
 JB0  C32  C  CH2   0  -0.589  27.7945  -36.7574  41.2478
 JB0  C33  C  CH1   0   0.291  29.1077  -36.1401  41.6923
 JB0  C35  C  CR6   0   0.376  31.0070  -37.4476  42.3327
 JB0  C36  C  CR66  0  -0.161  31.9791  -37.5194  43.3251
 JB0  C37  C  CR6   0   0.369  31.6937  -37.1930  44.7356
 JB0  C39  C  CR66  0  -0.124  32.8016  -37.2590  45.7186
 JB0  C40  C  CR66  0   0.057  34.0920  -37.4594  45.3667
 JB0  C41  C  CR6   0   0.411  34.3442  -37.9482  43.9953
 JB0  C43  C  CR66  0  -0.172  33.2848  -37.9637  42.9997
 JB0  C44  C  CR6   0   0.363  33.5937  -38.3702  41.6920
 JB0  C46  C  CR16  0  -0.317  32.5859  -38.3261  40.7169
 JB0  C47  C  CR16  0  -0.326  31.3333  -37.8816  41.0319
 JB0  C48  C  CR66  0  -0.030  35.1687  -37.3448  46.3725
 JB0  C49  C  CR6   0   0.332  36.4975  -36.9489  46.1192
 JB0  C51  C  CR16  0  -0.405  37.3907  -36.7767  47.1788
 JB0  C52  C  CR6   0   0.126  37.0160  -36.9775  48.4938
 JB0  C53  C  CH3   0  -0.725  37.9915  -36.7975  49.6171
 JB0  C54  C  CR16  0  -0.398  35.6971  -37.3529  48.7506
 JB0  C55  C  CR66  0   0.105  34.7939  -37.5202  47.7219
 JB0  C56  C  C     0  -0.569  33.3673  -37.8551  48.0182
 JB0  C57  C  CR16  0  -0.031  32.4394  -37.0162  47.1593
 JB0  C60  C  CH1   0  -0.020  27.7173  -34.5803  42.9040
 JB0  C61  C  CH3   0  -0.698  27.5019  -35.3199  44.2146
 JB0  C63  C  CR16  0   0.033  22.9500  -32.9352  41.6595
 JB0  C64  C  CH3   0  -0.695  21.9513  -34.0732  41.6972
 JB0  C65  C  CR16  0  -0.012  23.4096  -32.5994  40.2366
 JB0  C68  C  CH1   0  -0.010  24.8784  -28.3937  37.3814
 JB0  C69  C  CH3   0  -0.703  25.1866  -27.3022  38.3991
 JB0  C71  C  CH1   0   0.007  24.7932  -27.1759  32.6105
 JB0  C72  C  CH3   0  -0.692  24.9264  -28.1481  31.4582
 JB0  C74  C  CH1   0   0.030  21.0047  -25.7229  31.1598
 JB0  C75  C  CH3   0  -0.674  20.1936  -26.7259  31.9547
 JB0  C76  C  CH1   0   0.006  21.3051  -26.1785  29.7363
 JB0  O03  O  O2    0  -0.497  22.8638  -25.3211  26.2075
 JB0  O08  O  OH1   0  -0.670  22.1957  -26.2483  22.7795
 JB0  O09  O  O2    0  -0.508  21.6346  -24.5420  27.9218
 JB0  O13  O  O2    0  -0.509  24.3467  -25.2959  31.1081
 JB0  O16  O  OH1   0  -0.662  25.5658  -23.5408  33.0213
 JB0  O19  O  O2    0  -0.505  26.4118  -27.3781  35.7581
 JB0  O24  O  O2    0  -0.504  25.1824  -31.4849  39.1240
 JB0  O28  O  O2    0  -0.510  26.0855  -33.5167  41.3906
 JB0  O31  O  OH1   0  -0.663  25.7545  -36.2347  40.1533
 JB0  O34  O  O2    0  -0.478  29.7617  -37.0271  42.6044
 JB0  O38  O  O     0  -0.355  30.5917  -36.8692  45.1293
 JB0  O42  O  O     0  -0.510  35.4695  -38.3747  43.7010
 JB0  O45  O  OH1   0  -0.603  34.7825  -38.8071  41.3066
 JB0  O50  O  OH1   0  -0.647  36.9877  -36.6535  44.9045
 JB0  O58  O  OH1   0  -0.655  32.5618  -35.6322  47.3890
 JB0  O59  O  O2    0  -0.482  28.9591  -34.8962  42.2770
 JB0  O62  O  O     0  -0.504  24.0512  -33.3172  42.4796
 JB0  O66  O  OH1   0  -0.667  22.3268  -32.2753  39.3991
 JB0  O67  O  O2    0  -0.497  24.5817  -29.6491  37.9708
 JB0  O70  O  O2    0  -0.495  25.6896  -27.5952  33.6244
 JB0  O73  O  O2    0  -0.510  22.1843  -25.4504  31.9019
 JB0  O77  O  OH1   0  -0.665  21.8310  -27.4842  29.7825
 JB0  H1   H  HCH1  0   0.237  23.1446  -25.7269  28.7034
 JB0  H2   H  HCH1  0   0.219  24.0851  -24.7584  33.8108
 JB0  H3   H  HCH2  0   0.240  27.0385  -25.3854  34.2171
 JB0  H4   H  HCH2  0   0.252  25.8909  -24.8005  35.4315
 JB0  H5   H  HCH1  0   0.234  25.5963  -29.2739  35.5604
 JB0  H6   H  HCH2  0   0.254  27.9435  -29.4827  36.1898
 JB0  H7   H  HCH2  0   0.235  27.6837  -28.5811  37.6703
 JB0  H8   H  HCH2  0   0.233  26.4729  -31.2968  36.9396
 JB0  H9   H  HCH2  0   0.249  27.6436  -30.9727  38.2172
 JB0  H11  H  H     0   0.259  24.6264  -30.7114  42.2940
 JB0  H12  H  HCH3  0   0.238  23.4667  -27.8839  26.0685
 JB0  H13  H  HCH3  0   0.229  21.8245  -27.8815  25.4268
 JB0  H14  H  HCH3  0   0.242  23.1924  -28.1147  24.3488
 JB0  H15  H  HCH1  0   0.241  24.0346  -25.8838  24.6902
 JB0  H16  H  HCH1  0   0.186  21.2408  -26.3302  26.9854
 JB0  H17  H  HCH2  0   0.233  20.8385  -23.6212  25.6510
 JB0  H18  H  HCH2  0   0.246  19.5749  -24.7106  26.2219
 JB0  H19  H  HCH2  0   0.248  19.9893  -24.9270  23.7360
 JB0  H20  H  HCH2  0   0.232  20.2356  -26.4364  24.5932
 JB0  H21  H  HCH1  0   0.208  22.3914  -24.4431  23.7727
 JB0  H22  H  HCH2  0   0.269  23.5031  -23.4796  29.5327
 JB0  H23  H  HCH2  0   0.254  21.8640  -23.3735  30.1408
 JB0  H24  H  HCH1  0   0.227  23.3076  -23.7700  32.0043
 JB0  H25  H  HCH1  0   0.230  26.1644  -25.7421  31.8204
 JB0  H26  H  HCH1  0   0.184  24.5185  -26.8529  35.1337
 JB0  H27  H  HCH1  0   0.186  26.0135  -29.6377  39.4572
 JB0  H28  H  HCR6  0   0.237  23.7358  -30.4986  40.2244
 JB0  H29  H  HCR6  0   0.228  25.7726  -32.6173  43.2138
 JB0  H30  H  HCH1  0   0.234  25.7056  -35.2370  42.4772
 JB0  H31  H  HCH1  0   0.217  27.4365  -35.0431  40.0179
 JB0  H32  H  HCH2  0   0.263  27.3181  -37.3053  42.0658
 JB0  H33  H  HCH2  0   0.279  27.9920  -37.4803  40.4537
 JB0  H34  H  HCH1  0   0.246  29.7574  -35.9787  40.8263
 JB0  H35  H  HCR6  0   0.293  32.8090  -38.6629  39.7130
 JB0  H36  H  HCR6  0   0.306  30.5727  -37.8966  40.2615
 JB0  H37  H  HCR6  0   0.254  38.4035  -36.4723  46.9422
 JB0  H38  H  HCH3  0   0.248  37.6010  -36.1120  50.3704
 JB0  H39  H  HCH3  0   0.250  38.1848  -37.7463  50.1207
 JB0  H40  H  HCH3  0   0.247  38.9443  -36.4057  49.2649
 JB0  H41  H  HCR6  0   0.242  35.3655  -37.4955  49.7728
 JB0  H42  H  H     0   0.275  33.1481  -37.7055  49.0776
 JB0  H43  H  H     0   0.267  33.1686  -38.9116  47.8051
 JB0  H44  H  HCR6  0   0.247  31.4135  -37.3584  47.3263
 JB0  H45  H  HCH1  0   0.256  27.8227  -33.5183  43.1375
 JB0  H46  H  HCH3  0   0.247  28.3644  -35.2127  44.8702
 JB0  H47  H  HCH3  0   0.237  26.6355  -34.8941  44.7228
 JB0  H48  H  HCH3  0   0.234  27.3079  -36.3841  44.0798
 JB0  H49  H  HCR6  0   0.214  22.4766  -32.0383  42.0873
 JB0  H50  H  HCH3  0   0.244  21.7020  -34.3324  42.7263
 JB0  H51  H  HCH3  0   0.232  21.0227  -33.7913  41.2024
 JB0  H52  H  HCH3  0   0.227  22.3483  -34.9646  41.2069
 JB0  H53  H  HCR6  0   0.227  23.9573  -33.4677  39.8476
 JB0  H54  H  HCH1  0   0.241  23.9516  -28.1163  36.8715
 JB0  H55  H  HCH3  0   0.241  24.4369  -27.3075  39.1913
 JB0  H56  H  HCH3  0   0.231  26.1678  -27.3997  38.8642
 JB0  H57  H  HCH3  0   0.244  25.1487  -26.3228  37.9231
 JB0  H58  H  HCH1  0   0.214  23.7642  -27.2083  32.9963
 JB0  H59  H  HCH3  0   0.235  24.7301  -29.1663  31.7957
 JB0  H60  H  HCH3  0   0.240  24.2099  -27.9150  30.6749
 JB0  H61  H  HCH3  0   0.221  25.9304  -28.1167  31.0306
 JB0  H62  H  HCH1  0   0.221  20.4062  -24.8057  31.0684
 JB0  H63  H  HCH3  0   0.236  19.9212  -26.3113  32.9253
 JB0  H64  H  HCH3  0   0.228  19.2708  -26.9650  31.4256
 JB0  H65  H  HCH3  0   0.233  20.7416  -27.6526  32.1191
 JB0  H66  H  HCH1  0   0.227  20.3419  -26.1664  29.2044
 JB0  H67  H  HOH1  0   0.450  21.6479  -25.8520  22.0948
 JB0  H68  H  HOH1  0   0.452  25.4492  -22.9323  33.7581
 JB0  H69  H  HOH1  0   0.455  25.2283  -35.5374  39.7503
 JB0  H70  H  HOH1  0   0.488  35.3775  -38.7980  42.0881
 JB0  H71  H  HOH1  0   0.483  36.5735  -37.2372  44.2432
 JB0  H72  H  HOH1  0   0.455  32.2671  -35.4502  48.2881
 JB0  H73  H  HOH1  0   0.456  21.9243  -33.0890  39.0816
 JB0  H74  H  HOH1  0   0.453  21.9790  -27.7943  28.8835
 JB0  H10  H  H     0   0.271  26.1316  -30.9129  41.4370

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
 JB0  O08  C07  single    1.408  0.020  1.408
 JB0  C01  C02  single    1.525  0.020  1.525
 JB0  C07  C02  single    1.533  0.020  1.533
 JB0  C07  C06  single    1.524  0.020  1.524
 JB0  C02  O03  single    1.419  0.020  1.419
 JB0  C06  C05  single    1.526  0.020  1.526
 JB0  O03  C04  single    1.409  0.020  1.409
 JB0  C05  C04  single    1.516  0.020  1.516
 JB0  C04  O09  single    1.386  0.020  1.386
 JB0  O77  C76  single    1.408  0.020  1.408
 JB0  C75  C74  single    1.515  0.020  1.515
 JB0  C76  C74  single    1.525  0.020  1.525
 JB0  C76  C10  single    1.553  0.020  1.553
 JB0  O09  C10  single    1.420  0.020  1.420
 JB0  C74  O73  single    1.420  0.020  1.420
 JB0  C10  C11  single    1.521  0.020  1.521
 JB0  O73  C12  single    1.406  0.020  1.406
 JB0  C11  C12  single    1.518  0.020  1.518
 JB0  C12  O13  single    1.399  0.020  1.399
 JB0  O13  C14  single    1.417  0.020  1.417
 JB0  C14  C71  single    1.541  0.020  1.541
 JB0  C14  C15  single    1.525  0.020  1.525
 JB0  O16  C15  single    1.408  0.020  1.408
 JB0  C72  C71  single    1.513  0.020  1.513
 JB0  C71  O70  single    1.417  0.020  1.417
 JB0  C15  C17  single    1.528  0.020  1.528
 JB0  O70  C18  single    1.406  0.020  1.406
 JB0  C17  C18  single    1.515  0.020  1.515
 JB0  C18  O19  single    1.383  0.020  1.383
 JB0  O19  C20  single    1.418  0.020  1.418
 JB0  C20  C21  single    1.520  0.020  1.520
 JB0  C20  C68  single    1.540  0.020  1.540
 JB0  C21  C22  single    1.525  0.020  1.525
 JB0  C22  C23  single    1.516  0.020  1.516
 JB0  C68  O67  single    1.418  0.020  1.418
 JB0  C68  C69  single    1.524  0.020  1.524
 JB0  O67  C23  single    1.411  0.020  1.411
 JB0  C23  O24  single    1.383  0.020  1.383
 JB0  O66  C65  single    1.407  0.020  1.407
 JB0  O24  C25  single    1.418  0.020  1.418
 JB0  C65  C25  single    1.524  0.020  1.524
 JB0  C65  C63  single    1.533  0.020  1.533
 JB0  O31  C30  single    1.406  0.020  1.406
 JB0  C25  C26  single    1.535  0.020  1.535
 JB0  C64  C63  single    1.515  0.020  1.515
 JB0  C63  O62  single    1.425  0.020  1.425
 JB0  C30  C32  single    1.516  0.020  1.516
 JB0  C30  C29  single    1.528  0.020  1.528
 JB0  C26  C27  single    1.514  0.020  1.514
 JB0  C32  C33  single    1.518  0.020  1.518
 JB0  O28  C27  single    1.403  0.020  1.403
 JB0  O28  C29  single    1.416  0.020  1.416
 JB0  O62  C27  single    1.399  0.020  1.399
 JB0  C29  C60  single    1.549  0.020  1.549
 JB0  C33  O59  single    1.382  0.020  1.382
 JB0  C33  O34  single    1.431  0.020  1.431
 JB0  C46  C47  aromatic  1.366  0.020  1.366
 JB0  C46  C44  aromatic  1.403  0.020  1.403
 JB0  C47  C35  aromatic  1.410  0.020  1.410
 JB0  O45  C44  single    1.324  0.020  1.324
 JB0  O59  C60  single    1.427  0.020  1.427
 JB0  C44  C43  aromatic  1.404  0.020  1.404
 JB0  C60  C61  single    1.520  0.020  1.520
 JB0  C35  O34  single    1.342  0.020  1.342
 JB0  C35  C36  aromatic  1.391  0.020  1.391
 JB0  C43  C36  aromatic  1.417  0.020  1.417
 JB0  C43  C41  single    1.454  0.020  1.454
 JB0  C36  C37  single    1.476  0.020  1.476
 JB0  O42  C41  double    1.239  0.020  1.239
 JB0  C41  C40  single    1.478  0.020  1.478
 JB0  O50  C49  single    1.343  0.020  1.343
 JB0  C37  O38  double    1.214  0.020  1.214
 JB0  C37  C39  single    1.483  0.020  1.483
 JB0  C40  C39  double    1.352  0.020  1.352
 JB0  C40  C48  single    1.478  0.020  1.478
 JB0  C39  C57  single    1.505  0.020  1.505
 JB0  O58  C57  single    1.408  0.020  1.408
 JB0  C49  C48  aromatic  1.409  0.020  1.409
 JB0  C49  C51  aromatic  1.397  0.020  1.397
 JB0  C48  C55  aromatic  1.411  0.020  1.411
 JB0  C57  C56  single    1.517  0.020  1.517
 JB0  C51  C52  aromatic  1.382  0.020  1.382
 JB0  C55  C56  single    1.495  0.020  1.495
 JB0  C55  C54  aromatic  1.379  0.020  1.379
 JB0  C52  C54  aromatic  1.395  0.020  1.395
 JB0  C52  C53  single    1.499  0.020  1.499
 JB0  C10  H1   single    0.970  0.020  1.090
 JB0  C15  H2   single    0.970  0.020  1.090
 JB0  C17  H3   single    0.970  0.020  1.090
 JB0  C17  H4   single    0.970  0.020  1.090
 JB0  C20  H5   single    0.970  0.020  1.090
 JB0  C21  H6   single    0.970  0.020  1.090
 JB0  C21  H7   single    0.970  0.020  1.090
 JB0  C22  H8   single    0.970  0.020  1.090
 JB0  C22  H9   single    0.970  0.020  1.090
 JB0  C26  H10  single    0.970  0.020  1.090
 JB0  C26  H11  single    0.970  0.020  1.090
 JB0  C01  H12  single    0.970  0.020  1.090
 JB0  C01  H13  single    0.970  0.020  1.090
 JB0  C01  H14  single    0.970  0.020  1.090
 JB0  C02  H15  single    0.970  0.020  1.090
 JB0  C04  H16  single    0.970  0.020  1.090
 JB0  C05  H17  single    0.970  0.020  1.090
 JB0  C05  H18  single    0.970  0.020  1.090
 JB0  C06  H19  single    0.970  0.020  1.090
 JB0  C06  H20  single    0.970  0.020  1.090
 JB0  C07  H21  single    0.970  0.020  1.090
 JB0  C11  H22  single    0.970  0.020  1.090
 JB0  C11  H23  single    0.970  0.020  1.090
 JB0  C12  H24  single    0.970  0.020  1.090
 JB0  C14  H25  single    0.970  0.020  1.090
 JB0  C18  H26  single    0.970  0.020  1.090
 JB0  C23  H27  single    0.970  0.020  1.090
 JB0  C25  H28  single    0.970  0.020  1.090
 JB0  C27  H29  single    0.970  0.020  1.090
 JB0  C29  H30  single    0.970  0.020  1.090
 JB0  C30  H31  single    0.970  0.020  1.090
 JB0  C32  H32  single    0.970  0.020  1.090
 JB0  C32  H33  single    0.970  0.020  1.090
 JB0  C33  H34  single    0.970  0.020  1.090
 JB0  C46  H35  single    0.930  0.020  1.080
 JB0  C47  H36  single    0.930  0.020  1.080
 JB0  C51  H37  single    0.930  0.020  1.080
 JB0  C53  H38  single    0.970  0.020  1.090
 JB0  C53  H39  single    0.970  0.020  1.090
 JB0  C53  H40  single    0.970  0.020  1.090
 JB0  C54  H41  single    0.930  0.020  1.080
 JB0  C56  H42  single    0.970  0.020  1.090
 JB0  C56  H43  single    0.970  0.020  1.090
 JB0  C57  H44  single    0.970  0.020  1.090
 JB0  C60  H45  single    0.970  0.020  1.090
 JB0  C61  H46  single    0.970  0.020  1.090
 JB0  C61  H47  single    0.970  0.020  1.090
 JB0  C61  H48  single    0.970  0.020  1.090
 JB0  C63  H49  single    0.970  0.020  1.090
 JB0  C64  H50  single    0.970  0.020  1.090
 JB0  C64  H51  single    0.970  0.020  1.090
 JB0  C64  H52  single    0.970  0.020  1.090
 JB0  C65  H53  single    0.970  0.020  1.090
 JB0  C68  H54  single    0.970  0.020  1.090
 JB0  C69  H55  single    0.970  0.020  1.090
 JB0  C69  H56  single    0.970  0.020  1.090
 JB0  C69  H57  single    0.970  0.020  1.090
 JB0  C71  H58  single    0.970  0.020  1.090
 JB0  C72  H59  single    0.970  0.020  1.090
 JB0  C72  H60  single    0.970  0.020  1.090
 JB0  C72  H61  single    0.970  0.020  1.090
 JB0  C74  H62  single    0.970  0.020  1.090
 JB0  C75  H63  single    0.970  0.020  1.090
 JB0  C75  H64  single    0.970  0.020  1.090
 JB0  C75  H65  single    0.970  0.020  1.090
 JB0  C76  H66  single    0.970  0.020  1.090
 JB0  O08  H67  single    0.850  0.020  0.980
 JB0  O16  H68  single    0.850  0.020  0.980
 JB0  O31  H69  single    0.850  0.020  0.980
 JB0  O45  H70  single    0.850  0.020  0.980
 JB0  O50  H71  single    0.850  0.020  0.980
 JB0  O58  H72  single    0.850  0.020  0.980
 JB0  O66  H73  single    0.850  0.020  0.980
 JB0  O77  H74  single    0.850  0.020  0.980

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
 JB0  H1   C10  O09  110.25  3.000
 JB0  H1   C10  C76  107.85  3.000
 JB0  O09  C10  C76  111.98  3.000
 JB0  H1   C10  C11  108.65  3.000
 JB0  O09  C10  C11  106.58  3.000
 JB0  C76  C10  C11  111.50  3.000
 JB0  H2   C15  O16  110.84  3.000
 JB0  H2   C15  C14  109.01  3.000
 JB0  O16  C15  C14  108.12  3.000
 JB0  H2   C15  C17  107.40  3.000
 JB0  O16  C15  C17  111.77  3.000
 JB0  C14  C15  C17  109.67  3.000
 JB0  H4   C17  H3   108.01  3.000
 JB0  H4   C17  C18  110.21  3.000
 JB0  H3   C17  C18  109.35  3.000
 JB0  H4   C17  C15  109.49  3.000
 JB0  H3   C17  C15  109.86  3.000
 JB0  C18  C17  C15  109.89  3.000
 JB0  H5   C20  O19  110.34  3.000
 JB0  H5   C20  C68  107.70  3.000
 JB0  O19  C20  C68  111.98  3.000
 JB0  H5   C20  C21  108.13  3.000
 JB0  C68  C20  C21  110.78  3.000
 JB0  O19  C20  C21  107.86  3.000
 JB0  H7   C21  H6   106.61  3.000
 JB0  H7   C21  C22  110.15  3.000
 JB0  H6   C21  C22  110.10  3.000
 JB0  H7   C21  C20  110.13  3.000
 JB0  H6   C21  C20  109.55  3.000
 JB0  C22  C21  C20  110.24  3.000
 JB0  H9   C22  H8   107.50  3.000
 JB0  H9   C22  C23  109.73  3.000
 JB0  H8   C22  C23  108.97  3.000
 JB0  H9   C22  C21  110.41  3.000
 JB0  H8   C22  C21  109.95  3.000
 JB0  C23  C22  C21  110.23  3.000
 JB0  H11  C26  H10  105.93  3.000
 JB0  H11  C26  C27  107.61  3.000
 JB0  H10  C26  C27  109.81  3.000
 JB0  H11  C26  C25  109.02  3.000
 JB0  H10  C26  C25  111.22  3.000
 JB0  C27  C26  C25  112.94  3.000
 JB0  H14  C01  H13  107.49  3.000
 JB0  H14  C01  H12  107.39  3.000
 JB0  H13  C01  H12  107.85  3.000
 JB0  H14  C01  C02  110.30  3.000
 JB0  H13  C01  C02  113.86  3.000
 JB0  H12  C01  C02  109.72  3.000
 JB0  H15  C02  O03  104.51  3.000
 JB0  H15  C02  C07  108.28  3.000
 JB0  O03  C02  C07  108.66  3.000
 JB0  H15  C02  C01  107.60  3.000
 JB0  O03  C02  C01  112.77  3.000
 JB0  C07  C02  C01  114.45  3.000
 JB0  H16  C04  O09  110.87  3.000
 JB0  H16  C04  O03  109.77  3.000
 JB0  O09  C04  O03  107.11  3.000
 JB0  H16  C04  C05  108.63  3.000
 JB0  O09  C04  C05  109.71  3.000
 JB0  O03  C04  C05  110.76  3.000
 JB0  H18  C05  H17  107.55  3.000
 JB0  H18  C05  C06  110.58  3.000
 JB0  H17  C05  C06  110.30  3.000
 JB0  H18  C05  C04  109.88  3.000
 JB0  H17  C05  C04  109.20  3.000
 JB0  C06  C05  C04  109.30  3.000
 JB0  H20  C06  H19  106.53  3.000
 JB0  H20  C06  C07  110.08  3.000
 JB0  H19  C06  C07  109.82  3.000
 JB0  H20  C06  C05  110.13  3.000
 JB0  H19  C06  C05  110.04  3.000
 JB0  C07  C06  C05  110.18  3.000
 JB0  H21  C07  O08  110.55  3.000
 JB0  H21  C07  C06  107.55  3.000
 JB0  O08  C07  C06  113.09  3.000
 JB0  H21  C07  C02  106.80  3.000
 JB0  C06  C07  C02  110.89  3.000
 JB0  O08  C07  C02  107.80  3.000
 JB0  H23  C11  H22  106.57  3.000
 JB0  H23  C11  C12  108.47  3.000
 JB0  H22  C11  C12  109.21  3.000
 JB0  H23  C11  C10  109.71  3.000
 JB0  H22  C11  C10  110.74  3.000
 JB0  C12  C11  C10  111.97  3.000
 JB0  H24  C12  O73  107.39  3.000
 JB0  H24  C12  O13  110.16  3.000
 JB0  O73  C12  O13  110.76  3.000
 JB0  H24  C12  C11  108.99  3.000
 JB0  O13  C12  C11  107.35  3.000
 JB0  O73  C12  C11  112.20  3.000
 JB0  H25  C14  O13  104.85  3.000
 JB0  H25  C14  C71  106.81  3.000
 JB0  O13  C14  C71  111.63  3.000
 JB0  H25  C14  C15  107.34  3.000
 JB0  C71  C14  C15  110.44  3.000
 JB0  O13  C14  C15  115.19  3.000
 JB0  H26  C18  O70  108.78  3.000
 JB0  H26  C18  O19  111.38  3.000
 JB0  O70  C18  O19  108.42  3.000
 JB0  H26  C18  C17  109.39  3.000
 JB0  O19  C18  C17  109.29  3.000
 JB0  O70  C18  C17  109.55  3.000
 JB0  H27  C23  O67  109.69  3.000
 JB0  H27  C23  O24  110.74  3.000
 JB0  O67  C23  O24  107.21  3.000
 JB0  H27  C23  C22  109.42  3.000
 JB0  O24  C23  C22  109.00  3.000
 JB0  O67  C23  C22  110.75  3.000
 JB0  H28  C25  O24  109.99  3.000
 JB0  H28  C25  C65  107.36  3.000
 JB0  O24  C25  C65  107.35  3.000
 JB0  H28  C25  C26  107.73  3.000
 JB0  C65  C25  C26  111.22  3.000
 JB0  O24  C25  C26  113.05  3.000
 JB0  H29  C27  O62  105.64  3.000
 JB0  H29  C27  O28  110.04  3.000
 JB0  O62  C27  O28  111.46  3.000
 JB0  H29  C27  C26  109.83  3.000
 JB0  O62  C27  C26  111.90  3.000
 JB0  O28  C27  C26  107.96  3.000
 JB0  H30  C29  O28  110.22  3.000
 JB0  H30  C29  C60  108.12  3.000
 JB0  O28  C29  C60  112.53  3.000
 JB0  H30  C29  C30  107.34  3.000
 JB0  C60  C29  C30  111.57  3.000
 JB0  O28  C29  C30  106.93  3.000
 JB0  H31  C30  O31  110.41  3.000
 JB0  H31  C30  C32  108.66  3.000
 JB0  O31  C30  C32  108.57  3.000
 JB0  H31  C30  C29  107.92  3.000
 JB0  C32  C30  C29  108.62  3.000
 JB0  O31  C30  C29  112.59  3.000
 JB0  H33  C32  H32  106.92  3.000
 JB0  H33  C32  C33  109.02  3.000
 JB0  H32  C32  C33  111.20  3.000
 JB0  H33  C32  C30  110.72  3.000
 JB0  H32  C32  C30  110.42  3.000
 JB0  C33  C32  C30  108.56  3.000
 JB0  H34  C33  O59  105.41  3.000
 JB0  H34  C33  O34  108.93  3.000
 JB0  O59  C33  O34  109.72  3.000
 JB0  H34  C33  C32  109.99  3.000
 JB0  O34  C33  C32  109.28  3.000
 JB0  O59  C33  C32  113.38  3.000
 JB0  O34  C35  C47  119.87  3.000
 JB0  O34  C35  C36  121.35  3.000
 JB0  C47  C35  C36  118.73  3.000
 JB0  C43  C36  C37  117.85  3.000
 JB0  C37  C36  C35  122.37  3.000
 JB0  C43  C36  C35  119.75  3.000
 JB0  O38  C37  C39  118.36  3.000
 JB0  C39  C37  C36  118.65  3.000
 JB0  O38  C37  C36  122.99  3.000
 JB0  C57  C39  C40  120.16  3.000
 JB0  C57  C39  C37  116.59  3.000
 JB0  C40  C39  C37  123.17  3.000
 JB0  C48  C40  C41  122.21  3.000
 JB0  C48  C40  C39  120.44  3.000
 JB0  C41  C40  C39  116.96  3.000
 JB0  O42  C41  C43  119.70  3.000
 JB0  O42  C41  C40  119.30  3.000
 JB0  C43  C41  C40  120.98  3.000
 JB0  C44  C43  C41  118.73  3.000
 JB0  C41  C43  C36  120.71  3.000
 JB0  C44  C43  C36  120.49  3.000
 JB0  O45  C44  C46  116.94  3.000
 JB0  O45  C44  C43  124.36  3.000
 JB0  C46  C44  C43  118.70  3.000
 JB0  H35  C46  C47  120.28  3.000
 JB0  H35  C46  C44  119.13  3.000
 JB0  C47  C46  C44  120.58  3.000
 JB0  H36  C47  C46  118.40  3.000
 JB0  H36  C47  C35  119.89  3.000
 JB0  C46  C47  C35  121.68  3.000
 JB0  C55  C48  C49  117.20  3.000
 JB0  C55  C48  C40  116.59  3.000
 JB0  C49  C48  C40  125.90  3.000
 JB0  O50  C49  C51  115.20  3.000
 JB0  C51  C49  C48  120.09  3.000
 JB0  O50  C49  C48  124.65  3.000
 JB0  H37  C51  C52  120.13  3.000
 JB0  H37  C51  C49  117.82  3.000
 JB0  C52  C51  C49  122.05  3.000
 JB0  C54  C52  C53  120.65  3.000
 JB0  C53  C52  C51  121.28  3.000
 JB0  C54  C52  C51  118.07  3.000
 JB0  H40  C53  H39  107.89  3.000
 JB0  H40  C53  H38  108.10  3.000
 JB0  H39  C53  H38  106.92  3.000
 JB0  H40  C53  C52  111.74  3.000
 JB0  H39  C53  C52  110.90  3.000
 JB0  H38  C53  C52  111.10  3.000
 JB0  H41  C54  C55  119.15  3.000
 JB0  H41  C54  C52  119.87  3.000
 JB0  C55  C54  C52  120.96  3.000
 JB0  C56  C55  C54  120.28  3.000
 JB0  C54  C55  C48  121.61  3.000
 JB0  C56  C55  C48  118.08  3.000
 JB0  H43  C56  H42  106.52  3.000
 JB0  H43  C56  C57  108.18  3.000
 JB0  H42  C56  C57  110.52  3.000
 JB0  H43  C56  C55  110.51  3.000
 JB0  H42  C56  C55  110.67  3.000
 JB0  C57  C56  C55  110.33  3.000
 JB0  H44  C57  O58  111.34  3.000
 JB0  H44  C57  C56  108.30  3.000
 JB0  O58  C57  C56  113.45  3.000
 JB0  H44  C57  C39  108.73  3.000
 JB0  C56  C57  C39  107.78  3.000
 JB0  O58  C57  C39  107.08  3.000
 JB0  H45  C60  O59  103.01  3.000
 JB0  H45  C60  C61  107.60  3.000
 JB0  O59  C60  C61  113.24  3.000
 JB0  H45  C60  C29  108.36  3.000
 JB0  C61  C60  C29  112.27  3.000
 JB0  O59  C60  C29  111.75  3.000
 JB0  H48  C61  H47  107.29  3.000
 JB0  H48  C61  H46  108.15  3.000
 JB0  H47  C61  H46  108.07  3.000
 JB0  H48  C61  C60  113.18  3.000
 JB0  H47  C61  C60  108.92  3.000
 JB0  H46  C61  C60  111.05  3.000
 JB0  H49  C63  O62  109.10  3.000
 JB0  H49  C63  C65  108.14  3.000
 JB0  O62  C63  C65  111.18  3.000
 JB0  H49  C63  C64  108.60  3.000
 JB0  O62  C63  C64  107.08  3.000
 JB0  C65  C63  C64  112.67  3.000
 JB0  H52  C64  H51  108.49  3.000
 JB0  H52  C64  H50  108.23  3.000
 JB0  H51  C64  H50  107.18  3.000
 JB0  H52  C64  C63  111.25  3.000
 JB0  H51  C64  C63  110.88  3.000
 JB0  H50  C64  C63  110.67  3.000
 JB0  H53  C65  O66  110.81  3.000
 JB0  H53  C65  C63  107.77  3.000
 JB0  O66  C65  C63  111.86  3.000
 JB0  H53  C65  C25  108.68  3.000
 JB0  C63  C65  C25  109.65  3.000
 JB0  O66  C65  C25  108.02  3.000
 JB0  H54  C68  O67  103.95  3.000
 JB0  H54  C68  C69  107.52  3.000
 JB0  O67  C68  C69  113.50  3.000
 JB0  H54  C68  C20  109.20  3.000
 JB0  C69  C68  C20  113.88  3.000
 JB0  O67  C68  C20  108.25  3.000
 JB0  H57  C69  H56  107.34  3.000
 JB0  H57  C69  H55  107.32  3.000
 JB0  H56  C69  H55  107.96  3.000
 JB0  H57  C69  C68  110.18  3.000
 JB0  H56  C69  C68  113.76  3.000
 JB0  H55  C69  C68  110.03  3.000
 JB0  H58  C71  O70  109.41  3.000
 JB0  H58  C71  C72  109.31  3.000
 JB0  O70  C71  C72  107.40  3.000
 JB0  H58  C71  C14  109.14  3.000
 JB0  O70  C71  C14  109.09  3.000
 JB0  C72  C71  C14  112.44  3.000
 JB0  H61  C72  H60  108.53  3.000
 JB0  H61  C72  H59  108.28  3.000
 JB0  H60  C72  H59  107.73  3.000
 JB0  H61  C72  C71  111.15  3.000
 JB0  H60  C72  C71  110.67  3.000
 JB0  H59  C72  C71  110.39  3.000
 JB0  H62  C74  O73  109.61  3.000
 JB0  H62  C74  C76  106.20  3.000
 JB0  O73  C74  C76  112.44  3.000
 JB0  H62  C74  C75  107.73  3.000
 JB0  O73  C74  C75  107.31  3.000
 JB0  C76  C74  C75  113.43  3.000
 JB0  H65  C75  H64  108.21  3.000
 JB0  H65  C75  H63  108.36  3.000
 JB0  H64  C75  H63  107.70  3.000
 JB0  H65  C75  C74  111.90  3.000
 JB0  H64  C75  C74  110.10  3.000
 JB0  H63  C75  C74  110.44  3.000
 JB0  H66  C76  O77  110.67  3.000
 JB0  H66  C76  C74  106.00  3.000
 JB0  O77  C76  C74  108.66  3.000
 JB0  H66  C76  C10  108.04  3.000
 JB0  C74  C76  C10  110.60  3.000
 JB0  O77  C76  C10  112.67  3.000
 JB0  C04  O03  C02  115.59  3.000
 JB0  H67  O08  C07  108.24  3.000
 JB0  C04  O09  C10  115.47  3.000
 JB0  C14  O13  C12  120.78  3.000
 JB0  H68  O16  C15  108.34  3.000
 JB0  C18  O19  C20  116.08  3.000
 JB0  C25  O24  C23  115.86  3.000
 JB0  C29  O28  C27  116.08  3.000
 JB0  H69  O31  C30  108.47  3.000
 JB0  C35  O34  C33  119.30  3.000
 JB0  H70  O45  C44  108.01  3.000
 JB0  H71  O50  C49  109.08  3.000
 JB0  H72  O58  C57  108.13  3.000
 JB0  C60  O59  C33  118.60  3.000
 JB0  C63  O62  C27  117.99  3.000
 JB0  H73  O66  C65  108.89  3.000
 JB0  C68  O67  C23  115.62  3.000
 JB0  C71  O70  C18  112.74  3.000
 JB0  C74  O73  C12  117.82  3.000
 JB0  H74  O77  C76  109.00  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
 JB0  CONST_01  C44  C46  C47  C35     0.00   0.0  0
 JB0  CONST_02  C44  C43  C36  C35     0.00   0.0  0
 JB0  CONST_03  C46  C47  C35  C36     0.00   0.0  0
 JB0  CONST_04  C46  C44  C43  C36     0.00   0.0  0
 JB0  CONST_05  C47  C46  C44  C43     0.00   0.0  0
 JB0  CONST_06  C47  C35  C36  C43     0.00   0.0  0
 JB0  CONST_07  C48  C40  C41  C43   180.00   0.0  0
 JB0  CONST_08  C52  C51  C49  C48     0.00   0.0  0
 JB0  CONST_09  C52  C54  C55  C48     0.00   0.0  0
 JB0  CONST_10  C54  C55  C48  C49     0.00   0.0  0
 JB0  CONST_11  C54  C52  C51  C49     0.00   0.0  0
 JB0  CONST_12  C55  C48  C49  C51     0.00   0.0  0
 JB0  CONST_13  C55  C54  C52  C51     0.00   0.0  0
 JB0  CONST_14  O45  C44  C43  C36   180.00   0.0  0
 JB0  CONST_15  O34  C35  C36  C37     0.00   0.0  0
 JB0  CONST_16  O42  C41  C40  C39   180.00   0.0  0
 JB0  CONST_17  O50  C49  C48  C40     0.00   0.0  0
 JB0  CONST_18  O45  C44  C43  C41     0.00   0.0  0
 JB0  CONST_19  O34  C35  C36  C43   180.00   0.0  0
 JB0  CONST_20  O34  C35  C47  C46   180.00   0.0  0
 JB0  CONST_21  O45  C44  C46  C47   180.00   0.0  0
 JB0  CONST_22  O42  C41  C40  C48     0.00   0.0  0
 JB0  CONST_23  C53  C52  C51  C49   180.00   0.0  0
 JB0  CONST_24  O50  C49  C51  C52   180.00   0.0  0
 JB0  CONST_25  C55  C54  C52  C53   180.00   0.0  0
 JB0  CONST_26  O50  C49  C48  C55   180.00   0.0  0
 JB0  CONST_27  H35  C46  C47  C35   180.00   0.0  0
 JB0  CONST_28  H36  C47  C35  C36   180.00   0.0  0
 JB0  CONST_29  H35  C46  C44  C43   180.00   0.0  0
 JB0  CONST_30  H36  C47  C46  C44   180.00   0.0  0
 JB0  CONST_31  H37  C51  C49  C48   180.00   0.0  0
 JB0  CONST_32  H41  C54  C55  C48   180.00   0.0  0
 JB0  CONST_33  H41  C54  C52  C51   180.00   0.0  0
 JB0  CONST_34  H37  C51  C52  C54   180.00   0.0  0
 JB0  CONST_35  H41  C54  C55  C56     0.00   0.0  0
 JB0  Var_01    C23  C22  C21  C20   -52.41  30.0  1
 JB0  Var_02    C07  C06  C05  C04   -53.65  30.0  1
 JB0  Var_03    C49  C48  C40  C39  -150.46  30.0  1
 JB0  Var_04    C55  C48  C40  C39    22.87  30.0  1
 JB0  Var_05    C49  C48  C40  C41    37.01  30.0  1
 JB0  Var_06    C55  C48  C40  C41  -149.66  30.0  1
 JB0  Var_07    C57  C56  C55  C48   -42.39  30.0  1
 JB0  Var_08    C57  C56  C55  C54   135.79  30.0  1
 JB0  Var_09    C47  C35  O34  C33   -44.94  30.0  2
 JB0  Var_10    C36  C35  O34  C33   137.80  30.0  2
 JB0  Var_11    H8   C22  C21  C20    67.74  30.0  1
 JB0  Var_12    H9   C22  C21  C20  -173.82  30.0  1
 JB0  Var_13    H19  C06  C05  C04  -174.88  30.0  1
 JB0  Var_14    H20  C06  C05  C04    67.97  30.0  1
 JB0  Var_15    H17  C05  C06  C07    66.43  30.0  1
 JB0  Var_16    H18  C05  C06  C07  -174.74  30.0  1
 JB0  Var_17    H6   C21  C22  C23  -173.40  30.0  1
 JB0  Var_18    H7   C21  C22  C23    69.32  30.0  1
 JB0  Var_19    H42  C56  C55  C48  -165.04  30.0  1
 JB0  Var_20    H43  C56  C55  C48    77.21  30.0  1
 JB0  Var_21    H42  C56  C55  C54    13.14  30.0  1
 JB0  Var_22    H43  C56  C55  C54  -104.61  30.0  1
 JB0  Var_23    H38  C53  C52  C51   126.65  30.0  2
 JB0  Var_24    H39  C53  C52  C51  -114.58  30.0  2
 JB0  Var_25    H40  C53  C52  C51     5.83  30.0  2
 JB0  Var_26    H38  C53  C52  C54   -53.27  30.0  2
 JB0  Var_27    H39  C53  C52  C54    65.50  30.0  2
 JB0  Var_28    H40  C53  C52  C54  -174.09  30.0  2

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
 JB0  chir_01  C10  C76  O09  C11  negativ
 JB0  chir_02  C15  O16  C14  C17  negativ
 JB0  chir_03  C20  O19  C68  C21  positiv
 JB0  chir_04  C02  C01  C07  O03  negativ
 JB0  chir_05  C04  O03  O09  C05  negativ
 JB0  chir_06  C07  O08  C06  C02  negativ
 JB0  chir_07  C12  O73  C11  O13  positiv
 JB0  chir_08  C14  O13  C71  C15  positiv
 JB0  chir_09  C18  O19  O70  C17  positiv
 JB0  chir_10  C23  O67  O24  C22  negativ
 JB0  chir_11  C25  O24  C26  C65  positiv
 JB0  chir_12  C27  O62  O28  C26  negativ
 JB0  chir_13  C29  O28  C30  C60  negativ
 JB0  chir_14  C30  O31  C32  C29  positiv
 JB0  chir_15  C33  O59  O34  C32  negativ
 JB0  chir_16  C57  C39  O58  C56  positiv
 JB0  chir_17  C60  C29  O59  C61  positiv
 JB0  chir_18  C63  C65  C64  O62  negativ
 JB0  chir_19  C65  O66  C25  C63  negativ
 JB0  chir_20  C68  O67  C20  C69  positiv
 JB0  chir_21  C71  C14  C72  O70  negativ
 JB0  chir_22  C74  C75  C76  O73  positiv
 JB0  chir_23  C76  O77  C74  C10  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
 JB0  plan-1  C40  0.020
 JB0  plan-1  C48  0.020
 JB0  plan-1  C49  0.020
 JB0  plan-1  C51  0.020
 JB0  plan-1  C52  0.020
 JB0  plan-1  C53  0.020
 JB0  plan-1  C54  0.020
 JB0  plan-1  C55  0.020
 JB0  plan-1  C56  0.020
 JB0  plan-1  O50  0.020
 JB0  plan-1  H37  0.020
 JB0  plan-1  H41  0.020
 JB0  plan-2  C35  0.020
 JB0  plan-2  C36  0.020
 JB0  plan-2  C37  0.020
 JB0  plan-2  C39  0.020
 JB0  plan-2  C40  0.020
 JB0  plan-2  C41  0.020
 JB0  plan-2  C43  0.020
 JB0  plan-2  C44  0.020
 JB0  plan-2  C46  0.020
 JB0  plan-2  C47  0.020
 JB0  plan-2  C48  0.020
 JB0  plan-2  C57  0.020
 JB0  plan-2  O34  0.020
 JB0  plan-2  O38  0.020
 JB0  plan-2  O42  0.020
 JB0  plan-2  O45  0.020
 JB0  plan-2  H35  0.020
 JB0  plan-2  H36  0.020

