# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:53:26 2022
#   Inital geometry file: a 204 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]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O
#
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
 JC6  JC6  "Steviolbioside"
  ligand  94  45  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JC6
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
 JC6  C1   C  CH1    0   0.319  -14.2190  -3.9673  26.3899
 JC6  C2   C  CH1    0  -0.038  -15.4246  -3.4470  25.6060
 JC6  C3   C  CH1    0  -0.014  -16.4015  -4.5783  25.2926
 JC6  C4   C  CH1    0   0.041  -15.6826  -5.7635  24.6594
 JC6  C5   C  CH1    0  -0.022  -14.4995  -6.1528  25.5447
 JC6  C6   C  CH2    0  -0.156  -13.6914  -7.2925  24.9615
 JC6  CAA  C  C2     0  -0.619  -11.1970  -4.7256  27.7444
 JC6  CAB  C  C      0   0.170  -11.8794  -3.7760  28.3699
 JC6  CAC  C  CH2    0  -0.475  -11.9832  -3.5795  29.8602
 JC6  CAD  C  CT     0  -0.092  -12.7118  -2.2311  30.0605
 JC6  CAE  C  CH2    0  -0.449  -13.6346  -2.2352  28.8330
 JC6  CAF  C  CH2    0  -0.423  -13.4742  -2.2209  31.3757
 JC6  CAG  C  CH2    0  -0.424  -14.0458  -0.8534  31.7063
 JC6  CAH  C  CH1    0  -0.146  -12.9164   0.1666  31.8294
 JC6  CAI  C  CT     0  -0.197  -13.2593   1.4905  32.5721
 JC6  CAJ  C  CH3    0  -0.657  -13.7496   1.1514  33.9902
 JC6  CAK  C  C      0   0.444  -14.3914   2.3420  31.9212
 JC6  OAM  O  OC    -1  -0.601  -15.4856   1.7683  31.7405
 JC6  OAL  O  O      0  -0.600  -14.1605   3.5458  31.6784
 JC6  CAN  C  CH2    0  -0.375  -11.9546   2.2781  32.7435
 JC6  CAO  C  CH2    0  -0.432  -11.1771   2.4944  31.4570
 JC6  CAP  C  CH2    0  -0.408  -10.8965   1.1736  30.7541
 JC6  CAQ  C  CT     0  -0.062  -12.1590   0.3305  30.4832
 JC6  CAR  C  CH3    0  -0.692  -12.9864   1.0476  29.4148
 JC6  CAS  C  CH1    0  -0.140  -11.6742  -1.0838  30.0241
 JC6  CAT  C  CH2    0  -0.485  -10.9121  -1.1106  28.6804
 JC6  CAU  C  CH2    0  -0.440  -11.7441  -1.4773  27.4499
 JC6  CAV  C  CT     0   0.208  -12.6757  -2.6589  27.7192
 JC6  O1   O  O2     0  -0.525  -13.2726  -2.9664  26.4714
 JC6  O5   O  O2     0  -0.489  -13.6485  -5.0340  25.6781
 JC6  O6   O  OH1    0  -0.664  -12.6997  -7.6695  25.8873
 JC6  O4   O  OH1    0  -0.669  -16.5377  -6.8706  24.5294
 JC6  O3   O  OH1    0  -0.685  -17.4117  -4.1722  24.4011
 JC6  O2   O  O2     0  -0.506  -16.0803  -2.4689  26.3877
 JC6  CBI  C  CH1    0   0.296  -16.5445  -1.3363  25.7519
 JC6  OBL  O  O2     0  -0.493  -15.6770  -0.2793  26.0592
 JC6  CBM  C  CH1    0  -0.019  -16.0405   0.9263  25.4108
 JC6  CBR  C  CH2    0  -0.196  -14.9520   1.9508  25.6506
 JC6  OBS  O  OH1    0  -0.663  -14.9832   2.3704  26.9932
 JC6  CBN  C  CH1    0   0.024  -17.4301   1.3876  25.8818
 JC6  OBO  O  OH1    0  -0.667  -17.8364   2.5400  25.1863
 JC6  CBP  C  CH1    0   0.011  -18.4397   0.2802  25.6176
 JC6  OBQ  O  OH1    0  -0.662  -19.6852   0.6706  26.1324
 JC6  CBJ  C  CH1    0  -0.037  -17.9462  -1.0116  26.2608
 JC6  OBK  O  OH1    0  -0.672  -18.8486  -2.0535  25.9358
 JC6  H1   H  HCH1   0   0.197  -14.5458  -4.3156  27.3837
 JC6  H2   H  HCH1   0   0.239  -15.0565  -3.0161  24.6645
 JC6  H3   H  HCH1   0   0.213  -16.8330  -4.9232  26.2465
 JC6  H4   H  HCH1   0   0.208  -15.2860  -5.4512  23.6794
 JC6  H5   H  HCH1   0   0.220  -14.8853  -6.4589  26.5318
 JC6  H6   H  HCH2   0   0.196  -13.2581  -6.9680  24.0052
 JC6  H7   H  HCH2   0   0.211  -14.3723  -8.1214  24.7423
 JC6  H8   H  H      0   0.227  -10.6332  -5.4682  28.2966
 JC6  H9   H  H      0   0.229  -11.1834  -4.8093  26.6667
 JC6  H10  H  HCH2   0   0.249  -12.5948  -4.3807  30.2905
 JC6  H11  H  HCH2   0   0.245  -11.0155  -3.6162  30.3666
 JC6  H14  H  HCH2   0   0.213  -14.2698  -2.9730  31.3356
 JC6  H15  H  HCH2   0   0.208  -12.7999  -2.5316  32.1836
 JC6  H16  H  HCH2   0   0.214  -14.7726  -0.5560  30.9494
 JC6  H17  H  HCH2   0   0.217  -14.5988  -0.9194  32.6441
 JC6  H18  H  HCH1   0   0.178  -12.1822  -0.3100  32.5018
 JC6  H19  H  HCH3   0   0.215  -13.8560   2.0628  34.5842
 JC6  H20  H  HCH3   0   0.224  -14.7132   0.6459  33.9914
 JC6  H21  H  HCH3   0   0.205  -13.0314   0.5079  34.5068
 JC6  H23  H  HCH2   0   0.185  -11.3112   1.7202  33.4372
 JC6  H24  H  HCH2   0   0.204  -12.1604   3.2345  33.2289
 JC6  H25  H  HCH2   0   0.209  -10.2253   2.9863  31.6797
 JC6  H26  H  HCH2   0   0.210  -11.7219   3.1753  30.8024
 JC6  H27  H  HCH2   0   0.200  -10.2122   0.5876  31.3802
 JC6  H28  H  HCH2   0   0.216  -10.3648   1.3691  29.8191
 JC6  H29  H  HCH3   0   0.238  -13.1901   2.0797  29.6917
 JC6  H30  H  HCH3   0   0.221  -12.4415   1.0814  28.4697
 JC6  H31  H  HCH3   0   0.223  -13.9483   0.5787  29.2199
 JC6  H32  H  HCH1   0   0.210  -10.9373  -1.3583  30.7910
 JC6  H33  H  HCH2   0   0.233  -10.1016  -1.8390  28.7652
 JC6  H34  H  HCH2   0   0.244  -10.4154  -0.1582  28.4895
 JC6  H35  H  HCH2   0   0.235  -11.0664  -1.7277  26.6283
 JC6  H36  H  HCH2   0   0.230  -12.3512  -0.6301  27.1170
 JC6  H37  H  HOH1   0   0.454  -12.2059  -8.4045  25.5129
 JC6  H38  H  HOH1   0   0.451  -17.3101  -6.5912  24.0262
 JC6  H39  H  HOH1   0   0.451  -18.0189  -3.5709  24.8571
 JC6  H40  H  HCH1   0   0.200  -16.5802  -1.4791  24.6568
 JC6  H41  H  HCH1   0   0.225  -16.0873   0.7632  24.3215
 JC6  H42  H  HCH2   0   0.225  -13.9885   1.5002  25.3814
 JC6  H43  H  HCH2   0   0.208  -15.1113   2.7860  24.9576
 JC6  H44  H  HOH1   0   0.462  -14.2340   2.9510  27.1524
 JC6  H45  H  HCH1   0   0.226  -17.3979   1.5645  26.9649
 JC6  H46  H  HOH1   0   0.456  -17.4509   3.3101  25.6141
 JC6  H47  H  HCH1   0   0.208  -18.4979   0.1192  24.5271
 JC6  H48  H  HOH1   0   0.447  -20.3130  -0.0398  25.9631
 JC6  H49  H  HCH1   0   0.246  -17.8960  -0.8684  27.3480
 JC6  H50  H  HOH1   0   0.471  -19.0182  -2.5756  26.7259
 JC6  H12  H  HCH2   0   0.244  -14.1214  -1.2876  28.6127
 JC6  H13  H  HCH2   0   0.239  -14.4187  -2.9832  28.9901

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
 JC6  O6   C6   single  1.408  0.020  1.408
 JC6  C6   C5   single  1.514  0.020  1.514
 JC6  OBO  CBN  single  1.406  0.020  1.406
 JC6  OBQ  CBP  single  1.403  0.020  1.403
 JC6  CBP  CBN  single  1.522  0.020  1.522
 JC6  CBP  CBJ  single  1.525  0.020  1.525
 JC6  O4   C4   single  1.405  0.020  1.405
 JC6  C4   C5   single  1.528  0.020  1.528
 JC6  C4   C3   single  1.524  0.020  1.524
 JC6  OBK  CBJ  single  1.416  0.020  1.416
 JC6  O3   C3   single  1.407  0.020  1.407
 JC6  C5   O5   single  1.412  0.020  1.412
 JC6  CBN  CBM  single  1.538  0.020  1.538
 JC6  O5   C1   single  1.404  0.020  1.404
 JC6  CBJ  CBI  single  1.526  0.020  1.526
 JC6  CBM  CBR  single  1.514  0.020  1.514
 JC6  CBM  OBL  single  1.416  0.020  1.416
 JC6  C3   C2   single  1.527  0.020  1.527
 JC6  C2   C1   single  1.529  0.020  1.529
 JC6  C2   O2   single  1.413  0.020  1.413
 JC6  CBI  OBL  single  1.402  0.020  1.402
 JC6  CBI  O2   single  1.379  0.020  1.379
 JC6  C1   O1   single  1.380  0.020  1.380
 JC6  O1   CAV  single  1.417  0.020  1.417
 JC6  CBR  OBS  single  1.407  0.020  1.407
 JC6  CAU  CAV  single  1.529  0.020  1.529
 JC6  CAU  CAT  single  1.530  0.020  1.530
 JC6  CAA  CAB  double  1.326  0.020  1.326
 JC6  CAV  CAB  single  1.518  0.020  1.518
 JC6  CAV  CAE  single  1.530  0.020  1.530
 JC6  CAB  CAC  single  1.507  0.020  1.507
 JC6  CAT  CAS  single  1.545  0.020  1.545
 JC6  CAE  CAD  single  1.536  0.020  1.536
 JC6  CAR  CAQ  single  1.530  0.020  1.530
 JC6  CAC  CAD  single  1.546  0.020  1.546
 JC6  CAS  CAD  single  1.547  0.020  1.547
 JC6  CAS  CAQ  single  1.564  0.020  1.564
 JC6  CAD  CAF  single  1.520  0.020  1.520
 JC6  CAQ  CAP  single  1.542  0.020  1.542
 JC6  CAQ  CAH  single  1.553  0.020  1.553
 JC6  CAP  CAO  single  1.522  0.020  1.522
 JC6  CAO  CAN  single  1.519  0.020  1.519
 JC6  CAF  CAG  single  1.519  0.020  1.519
 JC6  OAL  CAK  deloc   1.250  0.020  1.250
 JC6  CAG  CAH  single  1.527  0.020  1.527
 JC6  CAH  CAI  single  1.556  0.020  1.556
 JC6  OAM  CAK  deloc   1.249  0.020  1.249
 JC6  CAK  CAI  single  1.559  0.020  1.559
 JC6  CAI  CAN  single  1.534  0.020  1.534
 JC6  CAI  CAJ  single  1.538  0.020  1.538
 JC6  C1   H1   single  0.970  0.020  1.090
 JC6  C2   H2   single  0.970  0.020  1.090
 JC6  C3   H3   single  0.970  0.020  1.090
 JC6  C4   H4   single  0.970  0.020  1.090
 JC6  C5   H5   single  0.970  0.020  1.090
 JC6  C6   H6   single  0.970  0.020  1.090
 JC6  C6   H7   single  0.970  0.020  1.090
 JC6  CAA  H8   single  0.930  0.020  1.080
 JC6  CAA  H9   single  0.930  0.020  1.080
 JC6  CAC  H10  single  0.970  0.020  1.090
 JC6  CAC  H11  single  0.970  0.020  1.090
 JC6  CAE  H12  single  0.970  0.020  1.090
 JC6  CAE  H13  single  0.970  0.020  1.090
 JC6  CAF  H14  single  0.970  0.020  1.090
 JC6  CAF  H15  single  0.970  0.020  1.090
 JC6  CAG  H16  single  0.970  0.020  1.090
 JC6  CAG  H17  single  0.970  0.020  1.090
 JC6  CAH  H18  single  0.970  0.020  1.090
 JC6  CAJ  H19  single  0.970  0.020  1.090
 JC6  CAJ  H20  single  0.970  0.020  1.090
 JC6  CAJ  H21  single  0.970  0.020  1.090
 JC6  CAN  H23  single  0.970  0.020  1.090
 JC6  CAN  H24  single  0.970  0.020  1.090
 JC6  CAO  H25  single  0.970  0.020  1.090
 JC6  CAO  H26  single  0.970  0.020  1.090
 JC6  CAP  H27  single  0.970  0.020  1.090
 JC6  CAP  H28  single  0.970  0.020  1.090
 JC6  CAR  H29  single  0.970  0.020  1.090
 JC6  CAR  H30  single  0.970  0.020  1.090
 JC6  CAR  H31  single  0.970  0.020  1.090
 JC6  CAS  H32  single  0.970  0.020  1.090
 JC6  CAT  H33  single  0.970  0.020  1.090
 JC6  CAT  H34  single  0.970  0.020  1.090
 JC6  CAU  H35  single  0.970  0.020  1.090
 JC6  CAU  H36  single  0.970  0.020  1.090
 JC6  O6   H37  single  0.850  0.020  0.980
 JC6  O4   H38  single  0.850  0.020  0.980
 JC6  O3   H39  single  0.850  0.020  0.980
 JC6  CBI  H40  single  0.970  0.020  1.090
 JC6  CBM  H41  single  0.970  0.020  1.090
 JC6  CBR  H42  single  0.970  0.020  1.090
 JC6  CBR  H43  single  0.970  0.020  1.090
 JC6  OBS  H44  single  0.850  0.020  0.980
 JC6  CBN  H45  single  0.970  0.020  1.090
 JC6  OBO  H46  single  0.850  0.020  0.980
 JC6  CBP  H47  single  0.970  0.020  1.090
 JC6  OBQ  H48  single  0.850  0.020  0.980
 JC6  CBJ  H49  single  0.970  0.020  1.090
 JC6  OBK  H50  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
 JC6  H1   C1   O5   109.73  3.000
 JC6  H1   C1   O1   112.28  3.000
 JC6  O5   C1   O1   107.60  3.000
 JC6  H1   C1   C2   109.62  3.000
 JC6  O1   C1   C2   108.92  3.000
 JC6  O5   C1   C2   108.61  3.000
 JC6  H2   C2   O2   110.97  3.000
 JC6  H2   C2   C3   109.21  3.000
 JC6  O2   C2   C3   109.23  3.000
 JC6  H2   C2   C1   107.97  3.000
 JC6  O2   C2   C1   108.52  3.000
 JC6  C3   C2   C1   110.94  3.000
 JC6  H3   C3   O3   110.95  3.000
 JC6  H3   C3   C4   107.51  3.000
 JC6  O3   C3   C4   107.45  3.000
 JC6  H3   C3   C2   107.73  3.000
 JC6  O3   C3   C2   112.05  3.000
 JC6  C4   C3   C2   111.08  3.000
 JC6  H4   C4   O4   111.10  3.000
 JC6  H4   C4   C5   107.98  3.000
 JC6  O4   C4   C5   108.91  3.000
 JC6  H4   C4   C3   108.59  3.000
 JC6  C5   C4   C3   108.82  3.000
 JC6  O4   C4   C3   111.36  3.000
 JC6  H5   C5   O5   110.25  3.000
 JC6  H5   C5   C6   108.82  3.000
 JC6  O5   C5   C6   108.13  3.000
 JC6  H5   C5   C4   108.56  3.000
 JC6  O5   C5   C4   108.63  3.000
 JC6  C6   C5   C4   112.45  3.000
 JC6  H7   C6   H6   107.13  3.000
 JC6  H7   C6   O6   111.53  3.000
 JC6  H6   C6   O6   111.93  3.000
 JC6  H7   C6   C5   108.37  3.000
 JC6  H6   C6   C5   108.87  3.000
 JC6  O6   C6   C5   108.92  3.000
 JC6  H9   CAA  H8   116.64  3.000
 JC6  H9   CAA  CAB  122.14  3.000
 JC6  H8   CAA  CAB  121.21  3.000
 JC6  CAV  CAB  CAC  106.97  3.000
 JC6  CAC  CAB  CAA  126.53  3.000
 JC6  CAV  CAB  CAA  126.48  3.000
 JC6  H11  CAC  H10  106.71  3.000
 JC6  H11  CAC  CAD  112.75  3.000
 JC6  H10  CAC  CAD  108.89  3.000
 JC6  H11  CAC  CAB  113.14  3.000
 JC6  H10  CAC  CAB  109.36  3.000
 JC6  CAD  CAC  CAB  105.93  3.000
 JC6  CAS  CAD  CAF  110.59  3.000
 JC6  CAF  CAD  CAE  112.96  3.000
 JC6  CAS  CAD  CAE  112.71  3.000
 JC6  CAF  CAD  CAC  110.75  3.000
 JC6  CAS  CAD  CAC  109.13  3.000
 JC6  CAE  CAD  CAC  100.21  3.000
 JC6  H13  CAE  H12  107.68  3.000
 JC6  H13  CAE  CAV  111.36  3.000
 JC6  H12  CAE  CAV  111.99  3.000
 JC6  H13  CAE  CAD  108.51  3.000
 JC6  H12  CAE  CAD  115.37  3.000
 JC6  CAV  CAE  CAD  101.90  3.000
 JC6  H15  CAF  H14  106.19  3.000
 JC6  H15  CAF  CAG  109.03  3.000
 JC6  H14  CAF  CAG  110.66  3.000
 JC6  H15  CAF  CAD  109.08  3.000
 JC6  H14  CAF  CAD  109.15  3.000
 JC6  CAG  CAF  CAD  112.53  3.000
 JC6  H17  CAG  H16  105.98  3.000
 JC6  H17  CAG  CAH  110.25  3.000
 JC6  H16  CAG  CAH  111.51  3.000
 JC6  H17  CAG  CAF  108.88  3.000
 JC6  H16  CAG  CAF  110.20  3.000
 JC6  CAH  CAG  CAF  109.92  3.000
 JC6  H18  CAH  CAQ  104.43  3.000
 JC6  H18  CAH  CAI  102.89  3.000
 JC6  CAQ  CAH  CAI  115.55  3.000
 JC6  H18  CAH  CAG  104.63  3.000
 JC6  CAI  CAH  CAG  116.35  3.000
 JC6  CAQ  CAH  CAG  111.18  3.000
 JC6  CAN  CAI  CAK  112.58  3.000
 JC6  CAN  CAI  CAJ  106.34  3.000
 JC6  CAK  CAI  CAJ  105.89  3.000
 JC6  CAJ  CAI  CAH  108.83  3.000
 JC6  CAN  CAI  CAH  107.62  3.000
 JC6  CAK  CAI  CAH  115.18  3.000
 JC6  H21  CAJ  H20  107.91  3.000
 JC6  H21  CAJ  H19  107.33  3.000
 JC6  H20  CAJ  H19  107.49  3.000
 JC6  H21  CAJ  CAI  110.84  3.000
 JC6  H20  CAJ  CAI  112.68  3.000
 JC6  H19  CAJ  CAI  110.38  3.000
 JC6  OAL  CAK  OAM  125.20  3.000
 JC6  OAM  CAK  CAI  116.48  3.000
 JC6  OAL  CAK  CAI  118.24  3.000
 JC6  H24  CAN  H23  105.93  3.000
 JC6  H24  CAN  CAO  110.38  3.000
 JC6  H23  CAN  CAO  107.91  3.000
 JC6  H24  CAN  CAI  109.82  3.000
 JC6  H23  CAN  CAI  107.94  3.000
 JC6  CAO  CAN  CAI  114.46  3.000
 JC6  H26  CAO  H25  106.02  3.000
 JC6  H26  CAO  CAP  110.89  3.000
 JC6  H25  CAO  CAP  108.88  3.000
 JC6  H26  CAO  CAN  109.99  3.000
 JC6  H25  CAO  CAN  109.69  3.000
 JC6  CAP  CAO  CAN  111.22  3.000
 JC6  H28  CAP  H27  106.27  3.000
 JC6  H28  CAP  CAQ  110.22  3.000
 JC6  H27  CAP  CAQ  108.60  3.000
 JC6  H28  CAP  CAO  109.24  3.000
 JC6  H27  CAP  CAO  108.35  3.000
 JC6  CAQ  CAP  CAO  113.86  3.000
 JC6  CAS  CAQ  CAR  112.74  3.000
 JC6  CAS  CAQ  CAP  106.99  3.000
 JC6  CAR  CAQ  CAP  108.01  3.000
 JC6  CAP  CAQ  CAH  107.73  3.000
 JC6  CAS  CAQ  CAH  108.07  3.000
 JC6  CAR  CAQ  CAH  113.02  3.000
 JC6  H31  CAR  H30  107.44  3.000
 JC6  H31  CAR  H29  106.80  3.000
 JC6  H30  CAR  H29  106.53  3.000
 JC6  H31  CAR  CAQ  113.66  3.000
 JC6  H30  CAR  CAQ  110.44  3.000
 JC6  H29  CAR  CAQ  111.61  3.000
 JC6  H32  CAS  CAT  105.78  3.000
 JC6  H32  CAS  CAQ  103.24  3.000
 JC6  CAT  CAS  CAQ  115.08  3.000
 JC6  H32  CAS  CAD  104.37  3.000
 JC6  CAQ  CAS  CAD  117.11  3.000
 JC6  CAT  CAS  CAD  109.78  3.000
 JC6  H34  CAT  H33  104.93  3.000
 JC6  H34  CAT  CAU  108.43  3.000
 JC6  H33  CAT  CAU  107.82  3.000
 JC6  H34  CAT  CAS  111.20  3.000
 JC6  H33  CAT  CAS  108.05  3.000
 JC6  CAU  CAT  CAS  115.82  3.000
 JC6  H36  CAU  H35  107.01  3.000
 JC6  H36  CAU  CAV  108.30  3.000
 JC6  H35  CAU  CAV  109.44  3.000
 JC6  H36  CAU  CAT  111.16  3.000
 JC6  H35  CAU  CAT  108.78  3.000
 JC6  CAV  CAU  CAT  112.02  3.000
 JC6  O1   CAV  CAU  105.63  3.000
 JC6  CAU  CAV  CAE  107.23  3.000
 JC6  O1   CAV  CAE  115.93  3.000
 JC6  CAE  CAV  CAB  102.74  3.000
 JC6  CAU  CAV  CAB  108.94  3.000
 JC6  O1   CAV  CAB  116.02  3.000
 JC6  CAV  O1   C1   119.89  3.000
 JC6  C5   O5   C1   113.90  3.000
 JC6  H37  O6   C6   108.08  3.000
 JC6  H38  O4   C4   107.93  3.000
 JC6  H39  O3   C3   109.33  3.000
 JC6  CBI  O2   C2   117.99  3.000
 JC6  H40  CBI  CBJ  109.16  3.000
 JC6  H40  CBI  OBL  109.56  3.000
 JC6  CBJ  CBI  OBL  109.56  3.000
 JC6  H40  CBI  O2   111.20  3.000
 JC6  OBL  CBI  O2   108.06  3.000
 JC6  CBJ  CBI  O2   109.28  3.000
 JC6  CBM  OBL  CBI  112.50  3.000
 JC6  H41  CBM  CBN  107.98  3.000
 JC6  H41  CBM  CBR  106.69  3.000
 JC6  CBN  CBM  CBR  113.46  3.000
 JC6  H41  CBM  OBL  109.72  3.000
 JC6  CBR  CBM  OBL  108.60  3.000
 JC6  CBN  CBM  OBL  110.30  3.000
 JC6  H43  CBR  H42  106.57  3.000
 JC6  H43  CBR  OBS  111.87  3.000
 JC6  H42  CBR  OBS  112.10  3.000
 JC6  H43  CBR  CBM  108.10  3.000
 JC6  H42  CBR  CBM  108.33  3.000
 JC6  OBS  CBR  CBM  109.70  3.000
 JC6  H44  OBS  CBR  108.72  3.000
 JC6  H45  CBN  CBP  107.94  3.000
 JC6  H45  CBN  OBO  111.37  3.000
 JC6  CBP  CBN  OBO  108.59  3.000
 JC6  H45  CBN  CBM  108.90  3.000
 JC6  CBP  CBN  CBM  109.15  3.000
 JC6  OBO  CBN  CBM  110.82  3.000
 JC6  H46  OBO  CBN  108.69  3.000
 JC6  H47  CBP  CBJ  108.07  3.000
 JC6  H47  CBP  OBQ  110.87  3.000
 JC6  CBJ  CBP  OBQ  111.61  3.000
 JC6  H47  CBP  CBN  108.22  3.000
 JC6  CBJ  CBP  CBN  109.17  3.000
 JC6  OBQ  CBP  CBN  108.83  3.000
 JC6  H48  OBQ  CBP  107.99  3.000
 JC6  H49  CBJ  OBK  110.63  3.000
 JC6  H49  CBJ  CBP  108.78  3.000
 JC6  OBK  CBJ  CBP  108.67  3.000
 JC6  H49  CBJ  CBI  108.42  3.000
 JC6  OBK  CBJ  CBI  110.62  3.000
 JC6  CBP  CBJ  CBI  109.69  3.000
 JC6  H50  OBK  CBJ  108.85  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
 JC6  Var_01  CAV  CAB  CAC  CAD    -6.66  30.0  3
 JC6  Var_02  CAH  CAG  CAF  CAD   -60.52  30.0  1
 JC6  Var_03  CAP  CAO  CAN  CAI   -54.71  30.0  1
 JC6  Var_04  CAQ  CAP  CAO  CAN    54.53  30.0  1
 JC6  Var_05  CAV  CAU  CAT  CAS   -43.67  30.0  1
 JC6  Var_06  CAD  CAC  CAB  CAA   171.93  30.0  3
 JC6  Var_07  H16  CAG  CAF  CAD    62.77  30.0  1
 JC6  Var_08  H17  CAG  CAF  CAD   178.61  30.0  1
 JC6  Var_09  H14  CAF  CAG  CAH   177.07  30.0  1
 JC6  Var_10  H15  CAF  CAG  CAH    60.64  30.0  1
 JC6  Var_11  H25  CAO  CAN  CAI  -175.22  30.0  1
 JC6  Var_12  H26  CAO  CAN  CAI    68.54  30.0  1
 JC6  Var_13  H27  CAP  CAO  CAN   -66.40  30.0  1
 JC6  Var_14  H28  CAP  CAO  CAN   178.23  30.0  1
 JC6  Var_15  H23  CAN  CAO  CAP    65.46  30.0  1
 JC6  Var_16  H24  CAN  CAO  CAP  -179.21  30.0  1
 JC6  Var_17  H25  CAO  CAP  CAQ   175.52  30.0  1
 JC6  Var_18  H26  CAO  CAP  CAQ   -68.19  30.0  1
 JC6  Var_19  H35  CAU  CAT  CAS  -164.78  30.0  1
 JC6  Var_20  H36  CAU  CAT  CAS    77.64  30.0  1
 JC6  Var_21  H33  CAT  CAU  CAV    77.47  30.0  1
 JC6  Var_22  H34  CAT  CAU  CAV  -169.44  30.0  1
 JC6  Var_23  H10  CAC  CAB  CAV   110.55  30.0  3
 JC6  Var_24  H11  CAC  CAB  CAV  -130.66  30.0  3
 JC6  Var_25  H8   CAA  CAB  CAC    -0.08   0.0  2
 JC6  Var_26  H9   CAA  CAB  CAC   179.07   0.0  2
 JC6  Var_27  H8   CAA  CAB  CAV   178.24   0.0  2
 JC6  Var_28  H9   CAA  CAB  CAV    -2.60   0.0  2
 JC6  Var_29  H10  CAC  CAB  CAA   -70.87  30.0  3
 JC6  Var_30  H11  CAC  CAB  CAA    47.93  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
 JC6  chir_01  C1   O5   C2   O1   positiv
 JC6  chir_02  C2   O2   C3   C1   positiv
 JC6  chir_03  C3   O3   C2   C4   positiv
 JC6  chir_04  C4   O4   C5   C3   positiv
 JC6  chir_05  C5   O5   C4   C6   negativ
 JC6  chir_06  CAD  CAE  CAS  CAF  negativ
 JC6  chir_07  CAH  CAQ  CAG  CAI  positiv
 JC6  chir_08  CAI  CAN  CAK  CAH  negativ
 JC6  chir_09  CAQ  CAP  CAS  CAH  negativ
 JC6  chir_10  CAS  CAT  CAD  CAQ  positiv
 JC6  chir_11  CAV  CAE  CAB  CAU  positiv
 JC6  chir_12  CBI  OBL  O2   CBJ  negativ
 JC6  chir_13  CBM  OBL  CBR  CBN  positiv
 JC6  chir_14  CBN  OBO  CBM  CBP  positiv
 JC6  chir_15  CBP  OBQ  CBN  CBJ  negativ
 JC6  chir_16  CBJ  OBK  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
 JC6  plan-1  CAI  0.020
 JC6  plan-1  CAK  0.020
 JC6  plan-1  OAM  0.020
 JC6  plan-1  OAL  0.020
 JC6  plan-2  CAA  0.020
 JC6  plan-2  CAB  0.020
 JC6  plan-2  CAC  0.020
 JC6  plan-2  CAV  0.020
 JC6  plan-2  H8   0.020
 JC6  plan-2  H9   0.020

