# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug 27 08:03:03 2022
#   Inital geometry file: a 330 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O
#
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
 JDO  JDO  "rebaudioside D"  ligand  158  78  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JDO
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
 JDO  OCG  O  OH1   0  -0.662  -15.4702  -2.8755  -26.7666
 JDO  CCF  C  CH1   0  -0.013  -16.1842  -1.9311  -27.5195
 JDO  CCL  C  CH1   0  -0.016  -17.1182  -1.1017  -26.6471
 JDO  OCM  O  OH1   0  -0.668  -16.3137  -0.3889  -25.7367
 JDO  CCJ  C  CH1   0  -0.013  -17.9860  -0.1730  -27.4888
 JDO  OCK  O  OH1   0  -0.703  -18.9181   0.4390  -26.6344
 JDO  CCI  C  CH1   0  -0.018  -18.6820  -0.9770  -28.5922
 JDO  CCN  C  CH2   0  -0.167  -19.4307  -0.0825  -29.5558
 JDO  OCO  O  OH1   0  -0.665  -20.0881  -0.8797  -30.5100
 JDO  OCH  O  O2    0  -0.497  -17.7172  -1.6965  -29.3306
 JDO  CCE  C  CH1   0   0.314  -17.0256  -2.6501  -28.5691
 JDO  OBV  O  O2    0  -0.513  -16.1793  -3.3556  -29.4005
 JDO  CBU  C  CH1   0  -0.007  -16.7572  -4.2306  -30.3469
 JDO  CCA  C  CH1   0  -0.029  -16.4960  -5.6759  -29.9349
 JDO  OCB  O  O2    0  -0.516  -17.2546  -5.9941  -28.7739
 JDO  CCP  C  CH1   0   0.297  -16.5525  -6.2014  -27.6034
 JDO  OCS  O  O2    0  -0.505  -15.8693  -7.4247  -27.7187
 JDO  CCT  C  CH1   0  -0.017  -15.0267  -7.7178  -26.6221
 JDO  CCY  C  CH2   0  -0.154  -14.2533  -8.9751  -26.9541
 JDO  OCZ  O  OH1   0  -0.665  -13.4621  -8.7267  -28.0911
 JDO  CCU  C  CH1   0   0.022  -15.8865  -7.8719  -25.3669
 JDO  OCV  O  OH1   0  -0.669  -15.0355  -8.0842  -24.2661
 JDO  CCW  C  CH1   0  -0.034  -16.7293  -6.6109  -25.1804
 JDO  OCX  O  OH1   0  -0.671  -17.6410  -6.7475  -24.1123
 JDO  CCQ  C  CH1   0   0.006  -17.5325  -6.3006  -26.4398
 JDO  OCR  O  OH1   0  -0.661  -18.2411  -5.0975  -26.3179
 JDO  CBY  C  CH1   0   0.053  -16.8995  -6.6438  -31.0459
 JDO  OBZ  O  OH1   0  -0.670  -16.5030  -7.9611  -30.7703
 JDO  CBX  C  CH1   0  -0.014  -16.2184  -6.2132  -32.3458
 JDO  CCC  C  CH2   0  -0.180  -16.5528  -7.0792  -33.5414
 JDO  OCD  O  OH1   0  -0.667  -17.9438  -7.0894  -33.7517
 JDO  OBW  O  O2    0  -0.492  -16.5869  -4.8837  -32.6458
 JDO  CBT  C  CH1   0   0.316  -16.1140  -3.9482  -31.7147
 JDO  OAJ  O  O2    0  -0.523  -16.5038  -2.7078  -32.1746
 JDO  CAI  C  CR5   0   0.211  -15.5393  -1.6991  -32.4114
 JDO  CAG  C  CR5   0   0.181  -14.5917  -1.9458  -33.5683
 JDO  CAF  C  CH2   0  -0.479  -13.3220  -1.1882  -33.2648
 JDO  CAH  C  C2    0  -0.630  -14.8390  -2.6902  -34.6380
 JDO  CAE  C  CH2   0  -0.454  -14.5754  -1.3917  -31.2648
 JDO  CAK  C  CH2   0  -0.453  -16.3529  -0.4334  -32.6927
 JDO  CAL  C  CH2   0  -0.484  -15.4810   0.7719  -33.0478
 JDO  CAM  C  CH1   0  -0.150  -14.1992   0.9439  -32.2063
 JDO  CAD  C  CR5   0  -0.089  -13.5766  -0.4418  -31.9321
 JDO  CAC  C  CH2   0  -0.425  -12.2849  -0.2908  -31.1451
 JDO  CAB  C  CH2   0  -0.438  -12.4752   0.5324  -29.8841
 JDO  CAA  C  CH1   0  -0.166  -12.9536   1.9355  -30.2508
 JDO  CAN  C  CT    0  -0.046  -14.3295   1.9037  -30.9745
 JDO  CAO  C  CH3   0  -0.742  -15.4803   1.5299  -30.0328
 JDO  CAP  C  CH2   0  -0.414  -14.5981   3.3188  -31.5278
 JDO  CAQ  C  CH2   0  -0.445  -14.5176   4.4179  -30.4759
 JDO  CAR  C  CH2   0  -0.399  -13.1861   4.3789  -29.7424
 JDO  CAS  C  CT    0  -0.244  -12.8202   3.0156  -29.1347
 JDO  CAT  C  CH3   0  -0.670  -11.3539   3.1117  -28.6701
 JDO  CAU  C  C     0   0.641  -13.6035   2.6482  -27.8827
 JDO  OAV  O  O     0  -0.433  -13.4528   1.6197  -27.2768
 JDO  O1   O  O2    0  -0.474  -14.4409   3.6092  -27.4679
 JDO  C1   C  CH1   0   0.299  -15.2508   3.3869  -26.3419
 JDO  O5   O  O2    0  -0.485  -16.5215   3.8023  -26.7286
 JDO  C5   C  CH1   0  -0.038  -17.5000   3.5790  -25.7286
 JDO  C6   C  CH2   0  -0.161  -18.8452   3.9458  -26.3153
 JDO  O6   O  OH1   0  -0.669  -19.1126   3.0880  -27.4102
 JDO  C4   C  CH1   0   0.040  -17.1679   4.4100  -24.4872
 JDO  O4   O  OH1   0  -0.665  -18.1186   4.1092  -23.4999
 JDO  C3   C  CH1   0  -0.014  -15.7520   4.0784  -24.0207
 JDO  O3   O  OH1   0  -0.671  -15.4518   4.9222  -22.9376
 JDO  C2   C  CH1   0  -0.041  -14.7670   4.2394  -25.1766
 JDO  O2   O  O2    0  -0.508  -13.4864   3.7894  -24.7956
 JDO  CBI  C  CH1   0   0.290  -12.5756   4.7507  -24.4004
 JDO  OBJ  O  O2    0  -0.487  -11.7601   5.0544  -25.4982
 JDO  CBK  C  CH1   0  -0.021  -10.8348   6.0898  -25.2310
 JDO  CBL  C  CH2   0  -0.160  -10.1049   6.4049  -26.5195
 JDO  OBM  O  OH1   0  -0.666  -11.0396   6.8677  -27.4659
 JDO  CBN  C  CH1   0   0.036   -9.8788   5.6454  -24.1216
 JDO  OBO  O  OH1   0  -0.667   -9.0188   6.7180  -23.8330
 JDO  CBP  C  CH1   0  -0.010  -10.6752   5.2257  -22.8880
 JDO  OBQ  O  OH1   0  -0.667   -9.7585   4.7339  -21.9417
 JDO  CBR  C  CH1   0  -0.033  -11.7290   4.1925  -23.2613
 JDO  OBS  O  OH1   0  -0.667  -12.5275   3.9300  -22.1259
 JDO  H1   H  HOH1  0   0.451  -15.0548  -2.4146  -26.0298
 JDO  H2   H  HCH1  0   0.222  -15.4985  -1.2463  -28.0450
 JDO  H3   H  HCH1  0   0.210  -17.7861  -1.7983  -26.1135
 JDO  H4   H  HOH1  0   0.458  -16.8876   0.0258  -25.0844
 JDO  H5   H  HCH1  0   0.230  -17.3280   0.5707  -27.9642
 JDO  H6   H  HOH1  0   0.466  -19.0546   1.3589  -26.9253
 JDO  H7   H  HCH1  0   0.217  -19.3930  -1.6736  -28.1171
 JDO  H8   H  HCH2  0   0.201  -18.7169   0.6101  -30.0254
 JDO  H9   H  HCH2  0   0.205  -20.1389   0.5266  -28.9819
 JDO  H10  H  HOH1  0   0.454  -20.5906  -0.2991  -31.0882
 JDO  H11  H  HCH1  0   0.215  -17.7488  -3.3198  -28.0752
 JDO  H12  H  HCH1  0   0.242  -17.8386  -4.0710  -30.4435
 JDO  H13  H  HCH1  0   0.241  -15.4213  -5.7990  -29.7418
 JDO  H14  H  HCH1  0   0.208  -15.8293  -5.3902  -27.4191
 JDO  H15  H  HCH1  0   0.223  -14.3143  -6.8911  -26.4637
 JDO  H16  H  HCH2  0   0.195  -14.9642  -9.7970  -27.1196
 JDO  H17  H  HCH2  0   0.211  -13.6457  -9.2444  -26.0842
 JDO  H18  H  HOH1  0   0.454  -12.9234  -9.5054  -28.2559
 JDO  H19  H  HCH1  0   0.216  -16.5625  -8.7275  -25.5164
 JDO  H20  H  HOH1  0   0.455  -15.5502  -8.4585  -23.5452
 JDO  H21  H  HCH1  0   0.221  -16.0434  -5.7686  -25.0008
 JDO  H22  H  HOH1  0   0.459  -17.2213  -6.4494  -23.3004
 JDO  H23  H  HCH1  0   0.213  -18.2129  -7.1434  -26.6442
 JDO  H24  H  HOH1  0   0.450  -18.7427  -5.1320  -25.4956
 JDO  H25  H  HCH1  0   0.212  -17.9890  -6.5731  -31.1802
 JDO  H26  H  HOH1  0   0.448  -16.8036  -8.1962  -29.8858
 JDO  H27  H  HCH1  0   0.226  -15.1271  -6.2828  -32.2022
 JDO  H28  H  HCH2  0   0.210  -16.1542  -8.0829  -33.3579
 JDO  H29  H  HCH2  0   0.212  -16.0121  -6.6796  -34.4101
 JDO  H30  H  HOH1  0   0.456  -18.1375  -7.7198  -34.4508
 JDO  H31  H  HCH1  0   0.195  -15.0180  -4.0359  -31.6269
 JDO  H32  H  HCH2  0   0.253  -12.5029  -1.8999  -33.1158
 JDO  H33  H  HCH2  0   0.249  -13.0138  -0.5245  -34.0769
 JDO  H34  H  H     0   0.230  -15.7737  -3.2212  -34.7624
 JDO  H35  H  H     0   0.229  -14.1069  -2.8037  -35.4287
 JDO  H36  H  HCH2  0   0.256  -15.0967  -0.9912  -30.4016
 JDO  H37  H  HCH2  0   0.238  -14.0389  -2.2884  -30.9398
 JDO  H38  H  HCH2  0   0.237  -16.9695  -0.2312  -31.8132
 JDO  H39  H  HCH2  0   0.237  -17.0406  -0.6270  -33.5209
 JDO  H40  H  HCH2  0   0.236  -15.1815   0.6775  -34.0945
 JDO  H41  H  HCH2  0   0.246  -16.0978   1.6711  -33.0097
 JDO  H42  H  HCH1  0   0.218  -13.4752   1.4552  -32.8554
 JDO  H43  H  HCH2  0   0.221  -11.8924  -1.2823  -30.8976
 JDO  H44  H  HCH2  0   0.216  -11.5312   0.1911  -31.7796
 JDO  H45  H  HCH2  0   0.228  -13.1757   0.0254  -29.2183
 JDO  H46  H  HCH2  0   0.233  -11.5271   0.5793  -29.3464
 JDO  H47  H  HCH1  0   0.217  -12.2429   2.2937  -31.0118
 JDO  H48  H  HCH3  0   0.238  -15.7615   2.3569  -29.3824
 JDO  H49  H  HCH3  0   0.254  -16.3811   1.2766  -30.5902
 JDO  H50  H  HCH3  0   0.239  -15.2554   0.6863  -29.3833
 JDO  H51  H  HCH2  0   0.213  -13.8575   3.5301  -32.3076
 JDO  H52  H  HCH2  0   0.229  -15.5762   3.3564  -32.0140
 JDO  H53  H  HCH2  0   0.232  -14.6224   5.3882  -30.9681
 JDO  H54  H  HCH2  0   0.222  -15.3528   4.3498  -29.7776
 JDO  H55  H  HCH2  0   0.223  -12.3977   4.6011  -30.4696
 JDO  H56  H  HCH2  0   0.231  -13.1223   5.1664  -28.9886
 JDO  H57  H  HCH3  0   0.254  -11.2270   3.9493  -27.9833
 JDO  H58  H  HCH3  0   0.243  -11.0063   2.2136  -28.1642
 JDO  H59  H  HCH3  0   0.236  -10.7076   3.2880  -29.5312
 JDO  H60  H  HCH1  0   0.226  -15.2555   2.3235  -26.0660
 JDO  H61  H  HCH1  0   0.235  -17.5057   2.5151  -25.4432
 JDO  H62  H  HCH2  0   0.224  -18.8283   4.9937  -26.6372
 JDO  H63  H  HCH2  0   0.231  -19.6073   3.8476  -25.5381
 JDO  H64  H  HOH1  0   0.473  -19.9825   3.3022  -27.7641
 JDO  H65  H  HCH1  0   0.220  -17.2024   5.4761  -24.7641
 JDO  H66  H  HOH1  0   0.454  -17.9104   4.6269  -22.7150
 JDO  H67  H  HCH1  0   0.223  -15.7377   3.0215  -23.7095
 JDO  H68  H  HOH1  0   0.449  -14.6763   4.5830  -22.4721
 JDO  H69  H  HCH1  0   0.253  -14.7398   5.2892  -25.4994
 JDO  H70  H  HCH1  0   0.201  -13.0858   5.6674  -24.0569
 JDO  H71  H  HCH1  0   0.224  -11.3677   6.9935  -24.8916
 JDO  H72  H  HCH2  0   0.200   -9.5873   5.4993  -26.8645
 JDO  H73  H  HCH2  0   0.221   -9.3373   7.1571  -26.3095
 JDO  H74  H  HOH1  0   0.455  -10.5733   7.0314  -28.2903
 JDO  H75  H  HCH1  0   0.213   -9.3175   4.7690  -24.4844
 JDO  H76  H  HOH1  0   0.453   -8.4198   6.4430  -23.1310
 JDO  H77  H  HCH1  0   0.216  -11.1946   6.1197  -22.5056
 JDO  H78  H  HOH1  0   0.455  -10.2125   4.6303  -21.0995
 JDO  H79  H  HCH1  0   0.240  -11.2277   3.2801  -23.6116
 JDO  H80  H  HOH1  0   0.466  -12.8038   3.0087  -22.1490

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
 JDO  OCD  CCC  single  1.407  0.020  1.407
 JDO  CCC  CBX  single  1.514  0.020  1.514
 JDO  CAH  CAG  double  1.327  0.020  1.327
 JDO  CBX  OBW  single  1.412  0.020  1.412
 JDO  CBX  CBY  single  1.529  0.020  1.529
 JDO  OBW  CBT  single  1.402  0.020  1.402
 JDO  CAG  CAF  single  1.509  0.020  1.509
 JDO  CAG  CAI  single  1.516  0.020  1.516
 JDO  CAL  CAK  single  1.529  0.020  1.529
 JDO  CAL  CAM  single  1.543  0.020  1.543
 JDO  CAF  CAD  single  1.549  0.020  1.549
 JDO  CAK  CAI  single  1.531  0.020  1.531
 JDO  CAI  OAJ  single  1.416  0.020  1.416
 JDO  CAI  CAE  single  1.529  0.020  1.529
 JDO  OAJ  CBT  single  1.379  0.020  1.379
 JDO  OBZ  CBY  single  1.403  0.020  1.403
 JDO  CBY  CCA  single  1.528  0.020  1.528
 JDO  CBT  CBU  single  1.538  0.020  1.538
 JDO  CAM  CAD  single  1.544  0.020  1.544
 JDO  CAM  CAN  single  1.567  0.020  1.567
 JDO  CAD  CAE  single  1.531  0.020  1.531
 JDO  CAD  CAC  single  1.520  0.020  1.520
 JDO  CAP  CAN  single  1.543  0.020  1.543
 JDO  CAP  CAQ  single  1.524  0.020  1.524
 JDO  CBU  CCA  single  1.525  0.020  1.525
 JDO  CBU  OBV  single  1.413  0.020  1.413
 JDO  CCA  OCB  single  1.423  0.020  1.423
 JDO  CAN  CAO  single  1.533  0.020  1.533
 JDO  CAN  CAA  single  1.555  0.020  1.555
 JDO  OCZ  CCY  single  1.407  0.020  1.407
 JDO  OCO  CCN  single  1.407  0.020  1.407
 JDO  CAC  CAB  single  1.518  0.020  1.518
 JDO  CAQ  CAR  single  1.521  0.020  1.521
 JDO  OCB  CCP  single  1.381  0.020  1.381
 JDO  OBV  CCE  single  1.380  0.020  1.380
 JDO  CAA  CAB  single  1.527  0.020  1.527
 JDO  CAA  CAS  single  1.559  0.020  1.559
 JDO  OCS  CCP  single  1.406  0.020  1.406
 JDO  OCS  CCT  single  1.414  0.020  1.414
 JDO  CCY  CCT  single  1.513  0.020  1.513
 JDO  OCH  CCE  single  1.403  0.020  1.403
 JDO  OCH  CCI  single  1.412  0.020  1.412
 JDO  CCN  CCI  single  1.513  0.020  1.513
 JDO  CAR  CAS  single  1.537  0.020  1.537
 JDO  CCP  CCQ  single  1.524  0.020  1.524
 JDO  OBM  CBL  single  1.408  0.020  1.408
 JDO  CCE  CCF  single  1.525  0.020  1.525
 JDO  CCT  CCU  single  1.529  0.020  1.529
 JDO  CCI  CCJ  single  1.532  0.020  1.532
 JDO  CAS  CAT  single  1.541  0.020  1.541
 JDO  CAS  CAU  single  1.522  0.020  1.522
 JDO  CBL  CBK  single  1.514  0.020  1.514
 JDO  CCQ  OCR  single  1.402  0.020  1.402
 JDO  CCQ  CCW  single  1.526  0.020  1.526
 JDO  CCF  OCG  single  1.403  0.020  1.403
 JDO  CCF  CCL  single  1.524  0.020  1.524
 JDO  CCU  CCW  single  1.528  0.020  1.528
 JDO  CCU  OCV  single  1.407  0.020  1.407
 JDO  CCJ  CCL  single  1.524  0.020  1.524
 JDO  CCJ  OCK  single  1.405  0.020  1.405
 JDO  CAU  O1   single  1.340  0.020  1.340
 JDO  CAU  OAV  double  1.203  0.020  1.203
 JDO  O1   C1   single  1.405  0.020  1.405
 JDO  O5   C1   single  1.392  0.020  1.392
 JDO  O5   C5   single  1.417  0.020  1.417
 JDO  CCW  OCX  single  1.411  0.020  1.411
 JDO  CCL  OCM  single  1.409  0.020  1.409
 JDO  CBK  OBJ  single  1.414  0.020  1.414
 JDO  CBK  CBN  single  1.530  0.020  1.530
 JDO  O6   C6   single  1.416  0.020  1.416
 JDO  C6   C5   single  1.513  0.020  1.513
 JDO  OBJ  CBI  single  1.401  0.020  1.401
 JDO  C1   C2   single  1.523  0.020  1.523
 JDO  OBO  CBN  single  1.405  0.020  1.405
 JDO  C5   C4   single  1.530  0.020  1.530
 JDO  CBN  CBP  single  1.527  0.020  1.527
 JDO  C2   O2   single  1.410  0.020  1.410
 JDO  C2   C3   single  1.527  0.020  1.527
 JDO  C4   C3   single  1.527  0.020  1.527
 JDO  C4   O4   single  1.403  0.020  1.403
 JDO  CBI  O2   single  1.382  0.020  1.382
 JDO  CBI  CBR  single  1.525  0.020  1.525
 JDO  C3   O3   single  1.405  0.020  1.405
 JDO  CBP  CBR  single  1.522  0.020  1.522
 JDO  CBP  OBQ  single  1.406  0.020  1.406
 JDO  CBR  OBS  single  1.413  0.020  1.413
 JDO  OCG  H1   single  0.850  0.020  0.980
 JDO  CCF  H2   single  0.970  0.020  1.090
 JDO  CCL  H3   single  0.970  0.020  1.090
 JDO  OCM  H4   single  0.850  0.020  0.980
 JDO  CCJ  H5   single  0.970  0.020  1.090
 JDO  OCK  H6   single  0.850  0.020  0.980
 JDO  CCI  H7   single  0.970  0.020  1.090
 JDO  CCN  H8   single  0.970  0.020  1.090
 JDO  CCN  H9   single  0.970  0.020  1.090
 JDO  OCO  H10  single  0.850  0.020  0.980
 JDO  CCE  H11  single  0.970  0.020  1.090
 JDO  CBU  H12  single  0.970  0.020  1.090
 JDO  CCA  H13  single  0.970  0.020  1.090
 JDO  CCP  H14  single  0.970  0.020  1.090
 JDO  CCT  H15  single  0.970  0.020  1.090
 JDO  CCY  H16  single  0.970  0.020  1.090
 JDO  CCY  H17  single  0.970  0.020  1.090
 JDO  OCZ  H18  single  0.850  0.020  0.980
 JDO  CCU  H19  single  0.970  0.020  1.090
 JDO  OCV  H20  single  0.850  0.020  0.980
 JDO  CCW  H21  single  0.970  0.020  1.090
 JDO  OCX  H22  single  0.850  0.020  0.980
 JDO  CCQ  H23  single  0.970  0.020  1.090
 JDO  OCR  H24  single  0.850  0.020  0.980
 JDO  CBY  H25  single  0.970  0.020  1.090
 JDO  OBZ  H26  single  0.850  0.020  0.980
 JDO  CBX  H27  single  0.970  0.020  1.090
 JDO  CCC  H28  single  0.970  0.020  1.090
 JDO  CCC  H29  single  0.970  0.020  1.090
 JDO  OCD  H30  single  0.850  0.020  0.980
 JDO  CBT  H31  single  0.970  0.020  1.090
 JDO  CAF  H32  single  0.970  0.020  1.090
 JDO  CAF  H33  single  0.970  0.020  1.090
 JDO  CAH  H34  single  0.930  0.020  1.080
 JDO  CAH  H35  single  0.930  0.020  1.080
 JDO  CAE  H36  single  0.970  0.020  1.090
 JDO  CAE  H37  single  0.970  0.020  1.090
 JDO  CAK  H38  single  0.970  0.020  1.090
 JDO  CAK  H39  single  0.970  0.020  1.090
 JDO  CAL  H40  single  0.970  0.020  1.090
 JDO  CAL  H41  single  0.970  0.020  1.090
 JDO  CAM  H42  single  0.970  0.020  1.090
 JDO  CAC  H43  single  0.970  0.020  1.090
 JDO  CAC  H44  single  0.970  0.020  1.090
 JDO  CAB  H45  single  0.970  0.020  1.090
 JDO  CAB  H46  single  0.970  0.020  1.090
 JDO  CAA  H47  single  0.970  0.020  1.090
 JDO  CAO  H48  single  0.970  0.020  1.090
 JDO  CAO  H49  single  0.970  0.020  1.090
 JDO  CAO  H50  single  0.970  0.020  1.090
 JDO  CAP  H51  single  0.970  0.020  1.090
 JDO  CAP  H52  single  0.970  0.020  1.090
 JDO  CAQ  H53  single  0.970  0.020  1.090
 JDO  CAQ  H54  single  0.970  0.020  1.090
 JDO  CAR  H55  single  0.970  0.020  1.090
 JDO  CAR  H56  single  0.970  0.020  1.090
 JDO  CAT  H57  single  0.970  0.020  1.090
 JDO  CAT  H58  single  0.970  0.020  1.090
 JDO  CAT  H59  single  0.970  0.020  1.090
 JDO  C1   H60  single  0.970  0.020  1.090
 JDO  C5   H61  single  0.970  0.020  1.090
 JDO  C6   H62  single  0.970  0.020  1.090
 JDO  C6   H63  single  0.970  0.020  1.090
 JDO  O6   H64  single  0.850  0.020  0.980
 JDO  C4   H65  single  0.970  0.020  1.090
 JDO  O4   H66  single  0.850  0.020  0.980
 JDO  C3   H67  single  0.970  0.020  1.090
 JDO  O3   H68  single  0.850  0.020  0.980
 JDO  C2   H69  single  0.970  0.020  1.090
 JDO  CBI  H70  single  0.970  0.020  1.090
 JDO  CBK  H71  single  0.970  0.020  1.090
 JDO  CBL  H72  single  0.970  0.020  1.090
 JDO  CBL  H73  single  0.970  0.020  1.090
 JDO  OBM  H74  single  0.850  0.020  0.980
 JDO  CBN  H75  single  0.970  0.020  1.090
 JDO  OBO  H76  single  0.850  0.020  0.980
 JDO  CBP  H77  single  0.970  0.020  1.090
 JDO  OBQ  H78  single  0.850  0.020  0.980
 JDO  CBR  H79  single  0.970  0.020  1.090
 JDO  OBS  H80  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
 JDO  H1   OCG  CCF  107.93  3.000
 JDO  H2   CCF  CCE  107.93  3.000
 JDO  H2   CCF  CCL  108.42  3.000
 JDO  CCE  CCF  CCL  108.21  3.000
 JDO  H2   CCF  OCG  110.94  3.000
 JDO  CCL  CCF  OCG  111.78  3.000
 JDO  CCE  CCF  OCG  109.43  3.000
 JDO  H3   CCL  CCJ  107.89  3.000
 JDO  H3   CCL  OCM  110.66  3.000
 JDO  CCJ  CCL  OCM  111.95  3.000
 JDO  H3   CCL  CCF  107.73  3.000
 JDO  OCM  CCL  CCF  107.18  3.000
 JDO  CCJ  CCL  CCF  111.37  3.000
 JDO  H4   OCM  CCL  108.38  3.000
 JDO  H5   CCJ  CCI  108.35  3.000
 JDO  H5   CCJ  OCK  111.40  3.000
 JDO  CCI  CCJ  OCK  111.42  3.000
 JDO  H5   CCJ  CCL  108.04  3.000
 JDO  OCK  CCJ  CCL  107.90  3.000
 JDO  CCI  CCJ  CCL  109.66  3.000
 JDO  H6   OCK  CCJ  108.82  3.000
 JDO  H7   CCI  OCH  110.11  3.000
 JDO  H7   CCI  CCN  109.19  3.000
 JDO  OCH  CCI  CCN  107.84  3.000
 JDO  H7   CCI  CCJ  108.30  3.000
 JDO  CCN  CCI  CCJ  111.91  3.000
 JDO  OCH  CCI  CCJ  109.48  3.000
 JDO  H9   CCN  H8   107.03  3.000
 JDO  H9   CCN  OCO  111.60  3.000
 JDO  H8   CCN  OCO  111.75  3.000
 JDO  H9   CCN  CCI  108.35  3.000
 JDO  H8   CCN  CCI  108.85  3.000
 JDO  OCO  CCN  CCI  109.16  3.000
 JDO  H10  OCO  CCN  108.06  3.000
 JDO  CCE  OCH  CCI  113.55  3.000
 JDO  H11  CCE  OBV  111.20  3.000
 JDO  H11  CCE  OCH  109.44  3.000
 JDO  OBV  CCE  OCH  108.84  3.000
 JDO  H11  CCE  CCF  109.87  3.000
 JDO  OCH  CCE  CCF  108.97  3.000
 JDO  OBV  CCE  CCF  108.49  3.000
 JDO  CBU  OBV  CCE  117.99  3.000
 JDO  H12  CBU  CBT  107.89  3.000
 JDO  H12  CBU  CCA  109.29  3.000
 JDO  CBT  CBU  CCA  110.04  3.000
 JDO  H12  CBU  OBV  111.85  3.000
 JDO  CCA  CBU  OBV  109.62  3.000
 JDO  CBT  CBU  OBV  108.13  3.000
 JDO  H13  CCA  CBY  108.37  3.000
 JDO  H13  CCA  OCB  110.68  3.000
 JDO  CBY  CCA  OCB  108.11  3.000
 JDO  H13  CCA  CBU  108.73  3.000
 JDO  OCB  CCA  CBU  109.94  3.000
 JDO  CBY  CCA  CBU  111.01  3.000
 JDO  CCP  OCB  CCA  117.02  3.000
 JDO  H14  CCP  CCQ  110.00  3.000
 JDO  H14  CCP  OCS  109.59  3.000
 JDO  CCQ  CCP  OCS  108.57  3.000
 JDO  H14  CCP  OCB  111.40  3.000
 JDO  CCQ  CCP  OCB  109.27  3.000
 JDO  OCS  CCP  OCB  107.96  3.000
 JDO  CCT  OCS  CCP  113.98  3.000
 JDO  H15  CCT  CCU  108.72  3.000
 JDO  H15  CCT  CCY  108.92  3.000
 JDO  CCU  CCT  CCY  112.57  3.000
 JDO  H15  CCT  OCS  109.94  3.000
 JDO  CCU  CCT  OCS  108.81  3.000
 JDO  CCY  CCT  OCS  107.86  3.000
 JDO  H17  CCY  H16  107.14  3.000
 JDO  H17  CCY  OCZ  111.92  3.000
 JDO  H16  CCY  OCZ  111.95  3.000
 JDO  H17  CCY  CCT  108.29  3.000
 JDO  H16  CCY  CCT  108.89  3.000
 JDO  OCZ  CCY  CCT  108.54  3.000
 JDO  H18  OCZ  CCY  108.10  3.000
 JDO  H19  CCU  CCW  108.62  3.000
 JDO  H19  CCU  OCV  111.12  3.000
 JDO  CCW  CCU  OCV  111.25  3.000
 JDO  H19  CCU  CCT  108.19  3.000
 JDO  OCV  CCU  CCT  108.49  3.000
 JDO  CCW  CCU  CCT  109.10  3.000
 JDO  H20  OCV  CCU  108.75  3.000
 JDO  H21  CCW  CCQ  107.88  3.000
 JDO  H21  CCW  OCX  110.68  3.000
 JDO  CCQ  CCW  OCX  107.72  3.000
 JDO  H21  CCW  CCU  107.91  3.000
 JDO  OCX  CCW  CCU  111.65  3.000
 JDO  CCQ  CCW  CCU  110.94  3.000
 JDO  H22  OCX  CCW  109.10  3.000
 JDO  H23  CCQ  OCR  111.13  3.000
 JDO  H23  CCQ  CCW  108.81  3.000
 JDO  OCR  CCQ  CCW  111.65  3.000
 JDO  H23  CCQ  CCP  107.76  3.000
 JDO  CCW  CCQ  CCP  107.75  3.000
 JDO  OCR  CCQ  CCP  109.61  3.000
 JDO  H24  OCR  CCQ  107.86  3.000
 JDO  H25  CBY  CBX  108.61  3.000
 JDO  H25  CBY  OBZ  111.36  3.000
 JDO  CBX  CBY  OBZ  107.78  3.000
 JDO  H25  CBY  CCA  108.04  3.000
 JDO  OBZ  CBY  CCA  112.17  3.000
 JDO  CBX  CBY  CCA  108.79  3.000
 JDO  H26  OBZ  CBY  108.74  3.000
 JDO  H27  CBX  OBW  110.20  3.000
 JDO  H27  CBX  CCC  106.58  3.000
 JDO  OBW  CBX  CCC  108.26  3.000
 JDO  H27  CBX  CBY  108.19  3.000
 JDO  OBW  CBX  CBY  109.24  3.000
 JDO  CCC  CBX  CBY  114.33  3.000
 JDO  H29  CCC  H28  106.66  3.000
 JDO  H29  CCC  OCD  111.78  3.000
 JDO  H28  CCC  OCD  112.22  3.000
 JDO  H29  CCC  CBX  107.93  3.000
 JDO  H28  CCC  CBX  108.15  3.000
 JDO  OCD  CCC  CBX  109.91  3.000
 JDO  H30  OCD  CCC  108.22  3.000
 JDO  CBT  OBW  CBX  113.53  3.000
 JDO  H31  CBT  OAJ  112.27  3.000
 JDO  H31  CBT  OBW  109.57  3.000
 JDO  OAJ  CBT  OBW  106.46  3.000
 JDO  H31  CBT  CBU  109.28  3.000
 JDO  OAJ  CBT  CBU  110.09  3.000
 JDO  OBW  CBT  CBU  109.09  3.000
 JDO  CAI  OAJ  CBT  120.27  3.000
 JDO  CAK  CAI  CAE  107.86  3.000
 JDO  CAE  CAI  CAG  102.18  3.000
 JDO  CAK  CAI  CAG  109.07  3.000
 JDO  CAE  CAI  OAJ  116.57  3.000
 JDO  CAK  CAI  OAJ  104.94  3.000
 JDO  CAG  CAI  OAJ  115.96  3.000
 JDO  CAH  CAG  CAF  126.92  3.000
 JDO  CAF  CAG  CAI  106.91  3.000
 JDO  CAH  CAG  CAI  126.18  3.000
 JDO  H33  CAF  H32  106.54  3.000
 JDO  H33  CAF  CAD  113.14  3.000
 JDO  H32  CAF  CAD  108.61  3.000
 JDO  H33  CAF  CAG  113.11  3.000
 JDO  H32  CAF  CAG  109.29  3.000
 JDO  CAD  CAF  CAG  106.06  3.000
 JDO  H35  CAH  H34  116.64  3.000
 JDO  H35  CAH  CAG  121.41  3.000
 JDO  H34  CAH  CAG  121.94  3.000
 JDO  H37  CAE  H36  107.56  3.000
 JDO  H37  CAE  CAD  108.54  3.000
 JDO  H36  CAE  CAD  115.54  3.000
 JDO  H37  CAE  CAI  111.53  3.000
 JDO  H36  CAE  CAI  111.58  3.000
 JDO  CAD  CAE  CAI  102.07  3.000
 JDO  H39  CAK  H38  106.69  3.000
 JDO  H39  CAK  CAL  108.79  3.000
 JDO  H38  CAK  CAL  111.26  3.000
 JDO  H39  CAK  CAI  109.09  3.000
 JDO  H38  CAK  CAI  107.76  3.000
 JDO  CAL  CAK  CAI  113.04  3.000
 JDO  H41  CAL  H40  105.05  3.000
 JDO  H41  CAL  CAM  111.03  3.000
 JDO  H40  CAL  CAM  107.71  3.000
 JDO  H41  CAL  CAK  108.61  3.000
 JDO  H40  CAL  CAK  108.09  3.000
 JDO  CAM  CAL  CAK  115.77  3.000
 JDO  H42  CAM  CAN  103.54  3.000
 JDO  H42  CAM  CAD  104.89  3.000
 JDO  CAN  CAM  CAD  116.35  3.000
 JDO  H42  CAM  CAL  106.09  3.000
 JDO  CAN  CAM  CAL  115.33  3.000
 JDO  CAD  CAM  CAL  109.38  3.000
 JDO  CAC  CAD  CAM  110.21  3.000
 JDO  CAC  CAD  CAE  112.97  3.000
 JDO  CAM  CAD  CAE  111.78  3.000
 JDO  CAC  CAD  CAF  110.72  3.000
 JDO  CAE  CAD  CAF  100.56  3.000
 JDO  CAM  CAD  CAF  110.25  3.000
 JDO  H44  CAC  H43  106.40  3.000
 JDO  H44  CAC  CAB  109.18  3.000
 JDO  H43  CAC  CAB  110.39  3.000
 JDO  H44  CAC  CAD  109.15  3.000
 JDO  H43  CAC  CAD  109.37  3.000
 JDO  CAB  CAC  CAD  112.18  3.000
 JDO  H46  CAB  H45  106.09  3.000
 JDO  H46  CAB  CAA  110.55  3.000
 JDO  H45  CAB  CAA  111.85  3.000
 JDO  H46  CAB  CAC  108.90  3.000
 JDO  H45  CAB  CAC  109.60  3.000
 JDO  CAA  CAB  CAC  109.76  3.000
 JDO  H47  CAA  CAS  102.37  3.000
 JDO  H47  CAA  CAN  104.84  3.000
 JDO  CAS  CAA  CAN  115.03  3.000
 JDO  H47  CAA  CAB  105.23  3.000
 JDO  CAS  CAA  CAB  115.97  3.000
 JDO  CAN  CAA  CAB  111.73  3.000
 JDO  CAP  CAN  CAO  108.25  3.000
 JDO  CAO  CAN  CAA  112.54  3.000
 JDO  CAP  CAN  CAA  107.59  3.000
 JDO  CAA  CAN  CAM  107.74  3.000
 JDO  CAO  CAN  CAM  113.32  3.000
 JDO  CAP  CAN  CAM  107.12  3.000
 JDO  H50  CAO  H49  107.22  3.000
 JDO  H50  CAO  H48  106.59  3.000
 JDO  H49  CAO  H48  105.59  3.000
 JDO  H50  CAO  CAN  113.60  3.000
 JDO  H49  CAO  CAN  111.30  3.000
 JDO  H48  CAO  CAN  112.06  3.000
 JDO  H52  CAP  H51  106.36  3.000
 JDO  H52  CAP  CAQ  109.25  3.000
 JDO  H51  CAP  CAQ  108.45  3.000
 JDO  H52  CAP  CAN  110.30  3.000
 JDO  H51  CAP  CAN  108.32  3.000
 JDO  CAQ  CAP  CAN  113.88  3.000
 JDO  H54  CAQ  H53  105.69  3.000
 JDO  H54  CAQ  CAR  111.10  3.000
 JDO  H53  CAQ  CAR  108.90  3.000
 JDO  H54  CAQ  CAP  110.88  3.000
 JDO  H53  CAQ  CAP  108.93  3.000
 JDO  CAR  CAQ  CAP  111.15  3.000
 JDO  H56  CAR  H55  105.66  3.000
 JDO  H56  CAR  CAS  110.66  3.000
 JDO  H55  CAR  CAS  105.72  3.000
 JDO  H56  CAR  CAQ  111.45  3.000
 JDO  H55  CAR  CAQ  107.74  3.000
 JDO  CAS  CAR  CAQ  114.96  3.000
 JDO  CAU  CAS  CAT  104.88  3.000
 JDO  CAU  CAS  CAR  114.64  3.000
 JDO  CAT  CAS  CAR  106.88  3.000
 JDO  CAU  CAS  CAA  112.19  3.000
 JDO  CAT  CAS  CAA  109.90  3.000
 JDO  CAR  CAS  CAA  108.13  3.000
 JDO  H59  CAT  H58  108.14  3.000
 JDO  H59  CAT  H57  107.70  3.000
 JDO  H58  CAT  H57  107.70  3.000
 JDO  H59  CAT  CAS  109.62  3.000
 JDO  H58  CAT  CAS  113.12  3.000
 JDO  H57  CAT  CAS  110.39  3.000
 JDO  O1   CAU  OAV  122.37  3.000
 JDO  OAV  CAU  CAS  123.79  3.000
 JDO  O1   CAU  CAS  113.77  3.000
 JDO  C1   O1   CAU  119.66  3.000
 JDO  H60  C1   C2   110.56  3.000
 JDO  H60  C1   O5   110.78  3.000
 JDO  C2   C1   O5   109.61  3.000
 JDO  H60  C1   O1   110.91  3.000
 JDO  C2   C1   O1   109.98  3.000
 JDO  O5   C1   O1   104.86  3.000
 JDO  C5   O5   C1   112.79  3.000
 JDO  H61  C5   C4   108.39  3.000
 JDO  H61  C5   C6   109.27  3.000
 JDO  C4   C5   C6   112.08  3.000
 JDO  H61  C5   O5   109.79  3.000
 JDO  C4   C5   O5   109.70  3.000
 JDO  C6   C5   O5   107.59  3.000
 JDO  H63  C6   H62  107.78  3.000
 JDO  H63  C6   O6   111.32  3.000
 JDO  H62  C6   O6   110.78  3.000
 JDO  H63  C6   C5   108.81  3.000
 JDO  H62  C6   C5   109.39  3.000
 JDO  O6   C6   C5   108.71  3.000
 JDO  H64  O6   C6   108.65  3.000
 JDO  H65  C4   C3   108.41  3.000
 JDO  H65  C4   O4   111.28  3.000
 JDO  C3   C4   O4   111.51  3.000
 JDO  H65  C4   C5   108.34  3.000
 JDO  O4   C4   C5   107.90  3.000
 JDO  C3   C4   C5   109.33  3.000
 JDO  H66  O4   C4   108.16  3.000
 JDO  H67  C3   C2   107.85  3.000
 JDO  H67  C3   O3   110.82  3.000
 JDO  C2   C3   O3   112.47  3.000
 JDO  H67  C3   C4   107.86  3.000
 JDO  O3   C3   C4   107.64  3.000
 JDO  C2   C3   C4   110.11  3.000
 JDO  H68  O3   C3   109.39  3.000
 JDO  H69  C2   O2   111.22  3.000
 JDO  H69  C2   C3   109.82  3.000
 JDO  O2   C2   C3   110.34  3.000
 JDO  H69  C2   C1   108.54  3.000
 JDO  C3   C2   C1   108.37  3.000
 JDO  O2   C2   C1   108.46  3.000
 JDO  CBI  O2   C2   116.99  3.000
 JDO  H70  CBI  CBR  109.15  3.000
 JDO  H70  CBI  OBJ  109.45  3.000
 JDO  CBR  CBI  OBJ  109.97  3.000
 JDO  H70  CBI  O2   111.22  3.000
 JDO  CBR  CBI  O2   108.96  3.000
 JDO  OBJ  CBI  O2   108.08  3.000
 JDO  CBK  OBJ  CBI  113.05  3.000
 JDO  H71  CBK  CBN  108.46  3.000
 JDO  H71  CBK  CBL  108.93  3.000
 JDO  CBN  CBK  CBL  112.10  3.000
 JDO  H71  CBK  OBJ  110.00  3.000
 JDO  CBN  CBK  OBJ  109.46  3.000
 JDO  CBL  CBK  OBJ  107.88  3.000
 JDO  H73  CBL  H72  107.23  3.000
 JDO  H73  CBL  OBM  111.62  3.000
 JDO  H72  CBL  OBM  111.87  3.000
 JDO  H73  CBL  CBK  108.52  3.000
 JDO  H72  CBL  CBK  108.83  3.000
 JDO  OBM  CBL  CBK  108.68  3.000
 JDO  H74  OBM  CBL  108.08  3.000
 JDO  H75  CBN  CBP  108.23  3.000
 JDO  H75  CBN  OBO  111.28  3.000
 JDO  CBP  CBN  OBO  111.30  3.000
 JDO  H75  CBN  CBK  108.08  3.000
 JDO  CBP  CBN  CBK  109.85  3.000
 JDO  OBO  CBN  CBK  108.04  3.000
 JDO  H76  OBO  CBN  108.22  3.000
 JDO  H77  CBP  CBR  108.02  3.000
 JDO  H77  CBP  OBQ  110.93  3.000
 JDO  CBR  CBP  OBQ  112.27  3.000
 JDO  H77  CBP  CBN  107.64  3.000
 JDO  OBQ  CBP  CBN  107.44  3.000
 JDO  CBR  CBP  CBN  110.45  3.000
 JDO  H78  OBQ  CBP  108.60  3.000
 JDO  H79  CBR  OBS  111.09  3.000
 JDO  H79  CBR  CBP  109.03  3.000
 JDO  OBS  CBR  CBP  108.68  3.000
 JDO  H79  CBR  CBI  108.62  3.000
 JDO  OBS  CBR  CBI  110.77  3.000
 JDO  CBP  CBR  CBI  108.60  3.000
 JDO  H80  OBS  CBR  108.72  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
 JDO  Var_01  CAD  CAF  CAG  CAI    -2.48  30.0  3
 JDO  Var_02  CAM  CAL  CAK  CAI   -41.59  30.0  1
 JDO  Var_03  CAA  CAB  CAC  CAD   -60.67  30.0  1
 JDO  Var_04  CAR  CAQ  CAP  CAN    54.52  30.0  1
 JDO  Var_05  CAS  CAR  CAQ  CAP   -53.19  30.0  1
 JDO  Var_06  CAD  CAF  CAG  CAH   177.67  30.0  3
 JDO  Var_07  H32  CAF  CAG  CAI   114.43  30.0  3
 JDO  Var_08  H33  CAF  CAG  CAI  -127.06  30.0  3
 JDO  Var_09  H40  CAL  CAK  CAI    79.28  30.0  1
 JDO  Var_10  H41  CAL  CAK  CAI  -167.25  30.0  1
 JDO  Var_11  H38  CAK  CAL  CAM    79.82  30.0  1
 JDO  Var_12  H39  CAK  CAL  CAM  -162.93  30.0  1
 JDO  Var_13  H45  CAB  CAC  CAD    62.54  30.0  1
 JDO  Var_14  H46  CAB  CAC  CAD   178.18  30.0  1
 JDO  Var_15  H43  CAC  CAB  CAA   177.08  30.0  1
 JDO  Var_16  H44  CAC  CAB  CAA    60.45  30.0  1
 JDO  Var_17  H53  CAQ  CAP  CAN   174.51  30.0  1
 JDO  Var_18  H54  CAQ  CAP  CAN   -69.59  30.0  1
 JDO  Var_19  H55  CAR  CAQ  CAP    64.38  30.0  1
 JDO  Var_20  H56  CAR  CAQ  CAP   179.87  30.0  1
 JDO  Var_21  H51  CAP  CAQ  CAR   -66.15  30.0  1
 JDO  Var_22  H52  CAP  CAQ  CAR   178.32  30.0  1
 JDO  Var_23  H53  CAQ  CAR  CAS  -173.20  30.0  1
 JDO  Var_24  H54  CAQ  CAR  CAS    70.80  30.0  1
 JDO  Var_25  C1   O1   CAU  CAS   178.37  30.0  3
 JDO  Var_26  H34  CAH  CAG  CAI    -1.41   0.0  2
 JDO  Var_27  H35  CAH  CAG  CAI   179.19   0.0  2
 JDO  Var_28  H34  CAH  CAG  CAF   178.41   0.0  2
 JDO  Var_29  H35  CAH  CAG  CAF    -1.00   0.0  2
 JDO  Var_30  H32  CAF  CAG  CAH   -65.42  30.0  3
 JDO  Var_31  H33  CAF  CAG  CAH    53.10  30.0  3
 JDO  Var_32  C1   O1   CAU  OAV    -4.73  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
 JDO  chir_01  CCF  CCE  OCG  CCL  positiv
 JDO  chir_02  CCL  OCM  CCF  CCJ  positiv
 JDO  chir_03  CCJ  OCK  CCL  CCI  negativ
 JDO  chir_04  CCI  OCH  CCJ  CCN  negativ
 JDO  chir_05  CCE  OBV  OCH  CCF  positiv
 JDO  chir_06  CBU  OBV  CCA  CBT  positiv
 JDO  chir_07  CCA  OCB  CBY  CBU  negativ
 JDO  chir_08  CCP  OCB  OCS  CCQ  positiv
 JDO  chir_09  CCT  OCS  CCY  CCU  positiv
 JDO  chir_10  CCU  OCV  CCT  CCW  positiv
 JDO  chir_11  CCW  OCX  CCU  CCQ  negativ
 JDO  chir_12  CCQ  OCR  CCW  CCP  positiv
 JDO  chir_13  CBY  OBZ  CBX  CCA  positiv
 JDO  chir_14  CBX  OBW  CBY  CCC  negativ
 JDO  chir_15  CBT  OAJ  OBW  CBU  positiv
 JDO  chir_16  CAI  CAE  CAK  CAG  negativ
 JDO  chir_17  CAM  CAN  CAD  CAL  negativ
 JDO  chir_18  CAD  CAE  CAM  CAC  negativ
 JDO  chir_19  CAA  CAN  CAB  CAS  positiv
 JDO  chir_20  CAN  CAA  CAP  CAM  negativ
 JDO  chir_21  CAS  CAR  CAA  CAU  positiv
 JDO  chir_22  C1   O1   O5   C2   positiv
 JDO  chir_23  C5   O5   C6   C4   positiv
 JDO  chir_24  C4   O4   C5   C3   positiv
 JDO  chir_25  C3   O3   C2   C4   positiv
 JDO  chir_26  C2   O2   C1   C3   negativ
 JDO  chir_27  CBI  OBJ  O2   CBR  negativ
 JDO  chir_28  CBK  OBJ  CBL  CBN  positiv
 JDO  chir_29  CBN  OBO  CBK  CBP  positiv
 JDO  chir_30  CBP  OBQ  CBR  CBN  positiv
 JDO  chir_31  CBR  OBS  CBP  CBI  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
 JDO  plan-1  CAI  0.020
 JDO  plan-1  CAG  0.020
 JDO  plan-1  CAF  0.020
 JDO  plan-1  CAH  0.020
 JDO  plan-1  H34  0.020
 JDO  plan-1  H35  0.020
 JDO  plan-2  CAS  0.020
 JDO  plan-2  CAU  0.020
 JDO  plan-2  OAV  0.020
 JDO  plan-2  O1   0.020

