# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 08:16:56 2022
#   Inital geometry file: a 162 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@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O
#
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
 JDF  JDF  "steviol-19-o-glucoside"
  ligand  74  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JDF
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
 JDF  C1   C  CH1   0   0.285  13.2095   0.6980  30.1408
 JDF  C2   C  CH1   0  -0.021  13.2484   2.2002  29.8711
 JDF  C3   C  CH1   0   0.015  14.6319   2.5478  29.3440
 JDF  O3   O  OH1   0  -0.661  14.7110   3.9393  29.1907
 JDF  C4   C  CH1   0  -0.004  15.7136   2.0259  30.2909
 JDF  C5   C  CH1   0  -0.022  15.5107   0.5297  30.5507
 JDF  C6   C  CH2   0  -0.157  16.4745  -0.0159  31.5811
 JDF  CAH  C  CH1   0  -0.159  10.2673  -2.3330  32.4329
 JDF  CAI  C  CH2   0  -0.439  10.3303  -3.6454  31.6539
 JDF  CAJ  C  CH2   0  -0.424   9.8782  -4.7867  32.5484
 JDF  CAK  C  CT    0  -0.096  10.7702  -4.9453  33.7687
 JDF  CAN  C  CH2   0  -0.437  12.1307  -5.5765  33.4405
 JDF  CAL  C  CH2   0  -0.476  10.1984  -6.0006  34.7450
 JDF  CAM  C  C     0   0.188  11.3955  -6.6119  35.4301
 JDF  CAA  C  C2    0  -0.646  11.3834  -7.5522  36.3655
 JDF  CAO  C  CT    0   0.200  12.6380  -5.9890  34.8170
 JDF  OAW  O  OH1   0  -0.674  13.7404  -6.8521  34.7053
 JDF  CAP  C  CH2   0  -0.456  12.9946  -4.7151  35.5883
 JDF  CAQ  C  CH2   0  -0.487  11.7968  -3.7805  35.7635
 JDF  CAR  C  CH1   0  -0.146  10.9106  -3.5952  34.5138
 JDF  CAS  C  CT    0  -0.061  11.2401  -2.3357  33.6470
 JDF  CAT  C  CH3   0  -0.711  12.7158  -2.2589  33.2413
 JDF  CAU  C  CH2   0  -0.412  10.9169  -1.0959  34.5077
 JDF  CAV  C  CH2   0  -0.445  10.9298   0.2139  33.7303
 JDF  CAF  C  CH2   0  -0.399   9.9883   0.1488  32.5384
 JDF  CAE  C  CT    0  -0.252  10.2657  -1.0252  31.5870
 JDF  CAG  C  CH3   0  -0.654   9.1206  -1.0605  30.5550
 JDF  OAD  O  O     0  -0.428  12.0374  -1.7149  30.0912
 JDF  O1   O  O2    0  -0.486  11.9880   0.4101  30.7698
 JDF  O5   O  O2    0  -0.487  14.2000   0.3259  31.0439
 JDF  O6   O  OH1   0  -0.663  16.2532  -1.3981  31.7250
 JDF  O4   O  OH1   0  -0.668  16.9547   2.2861  29.6757
 JDF  O2   O  OH1   0  -0.657  12.2952   2.5681  28.9115
 JDF  H1   H  HCH1  0   0.223  13.3034   0.1462  29.1937
 JDF  H2   H  HCH1  0   0.229  13.0922   2.7259  30.8255
 JDF  H3   H  HCH1  0   0.211  14.7663   2.0368  28.3747
 JDF  H4   H  HOH1  0   0.448  15.5963   4.1482  28.8734
 JDF  H5   H  HCH1  0   0.228  15.6257   2.5634  31.2462
 JDF  H6   H  HCH1  0   0.229  15.6474  -0.0163  29.6032
 JDF  H7   H  HCH2  0   0.206  17.4953   0.1962  31.2427
 JDF  H8   H  HCH2  0   0.201  16.3277   0.5236  32.5271
 JDF  H9   H  HCH1  0   0.216   9.2621  -2.3164  32.8816
 JDF  H11  H  HCH2  0   0.228  11.3339  -3.8452  31.2762
 JDF  H12  H  HCH2  0   0.215   8.8484  -4.5998  32.8765
 JDF  H13  H  HCH2  0   0.221   9.8578  -5.7278  31.9898
 JDF  H14  H  HCH2  0   0.236  11.9801  -6.4624  32.8124
 JDF  H15  H  HCH2  0   0.243  12.8287  -4.9218  32.9210
 JDF  H16  H  HCH2  0   0.247   9.4711  -5.5760  35.4416
 JDF  H17  H  HCH2  0   0.252   9.6732  -6.7718  34.1716
 JDF  H18  H  H     0   0.225  12.2958  -7.9621  36.7830
 JDF  H19  H  H     0   0.230  10.4564  -7.9578  36.7530
 JDF  H20  H  HOH1  0   0.442  14.1261  -6.9762  35.5791
 JDF  H21  H  HCH2  0   0.232  13.3765  -4.9854  36.5793
 JDF  H22  H  HCH2  0   0.230  13.8118  -4.2158  35.0603
 JDF  H23  H  HCH2  0   0.245  12.1537  -2.8199  36.1383
 JDF  H24  H  HCH2  0   0.236  11.1716  -4.1825  36.5650
 JDF  H25  H  HCH1  0   0.218   9.9002  -3.3879  34.8916
 JDF  H26  H  HCH3  0   0.240  13.3582  -2.3848  34.1129
 JDF  H27  H  HCH3  0   0.234  13.0040  -3.0042  32.5044
 JDF  H28  H  HCH3  0   0.238  12.9801  -1.2888  32.8252
 JDF  H29  H  HCH2  0   0.213   9.9195  -1.2253  34.9443
 JDF  H30  H  HCH2  0   0.228  11.6137  -1.0256  35.3464
 JDF  H31  H  HCH2  0   0.218  11.9420   0.4675  33.4093
 JDF  H32  H  HCH2  0   0.232  10.6168   1.0253  34.3920
 JDF  H33  H  HCH2  0   0.236   9.9756   1.0946  31.9943
 JDF  H34  H  HCH2  0   0.224   8.9689   0.0079  32.9140
 JDF  H35  H  HCH3  0   0.241   8.1788  -1.2781  31.0612
 JDF  H36  H  HCH3  0   0.244   9.0185  -0.0911  30.0637
 JDF  H37  H  HCH3  0   0.244   9.2694  -1.8115  29.7816
 JDF  H38  H  HOH1  0   0.456  16.8857  -1.7365  32.3650
 JDF  H39  H  HOH1  0   0.462  17.6143   2.4644  30.3520
 JDF  H40  H  HOH1  0   0.455  11.4234   2.5494  29.3185
 JDF  CAC  C  C     0   0.649  11.5284  -0.8534  30.7573
 JDF  H10  H  HCH2  0   0.232   9.6805  -3.6056  30.7781

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
 JDF  O2   C2   single  1.402  0.020  1.402
 JDF  O3   C3   single  1.402  0.020  1.402
 JDF  C3   C2   single  1.521  0.020  1.521
 JDF  C3   C4   single  1.529  0.020  1.529
 JDF  O4   C4   single  1.409  0.020  1.409
 JDF  C2   C1   single  1.527  0.020  1.527
 JDF  OAD  CAC  double  1.202  0.020  1.202
 JDF  C1   O1   single  1.404  0.020  1.404
 JDF  C1   O5   single  1.391  0.020  1.391
 JDF  C4   C5   single  1.532  0.020  1.532
 JDF  C5   O5   single  1.415  0.020  1.415
 JDF  C5   C6   single  1.513  0.020  1.513
 JDF  CAG  CAE  single  1.542  0.020  1.542
 JDF  CAC  O1   single  1.345  0.020  1.345
 JDF  CAC  CAE  single  1.521  0.020  1.521
 JDF  C6   O6   single  1.407  0.020  1.407
 JDF  CAE  CAH  single  1.558  0.020  1.558
 JDF  CAE  CAF  single  1.536  0.020  1.536
 JDF  CAI  CAH  single  1.527  0.020  1.527
 JDF  CAI  CAJ  single  1.519  0.020  1.519
 JDF  CAH  CAS  single  1.556  0.020  1.556
 JDF  CAJ  CAK  single  1.520  0.020  1.520
 JDF  CAF  CAV  single  1.520  0.020  1.520
 JDF  CAT  CAS  single  1.532  0.020  1.532
 JDF  CAN  CAK  single  1.535  0.020  1.535
 JDF  CAN  CAO  single  1.524  0.020  1.524
 JDF  CAS  CAU  single  1.543  0.020  1.543
 JDF  CAS  CAR  single  1.564  0.020  1.564
 JDF  CAV  CAU  single  1.523  0.020  1.523
 JDF  CAK  CAR  single  1.548  0.020  1.548
 JDF  CAK  CAL  single  1.547  0.020  1.547
 JDF  CAR  CAQ  single  1.543  0.020  1.543
 JDF  CAL  CAM  single  1.509  0.020  1.509
 JDF  OAW  CAO  single  1.405  0.020  1.405
 JDF  CAO  CAM  single  1.519  0.020  1.519
 JDF  CAO  CAP  single  1.531  0.020  1.531
 JDF  CAM  CAA  double  1.326  0.020  1.326
 JDF  CAP  CAQ  single  1.529  0.020  1.529
 JDF  C1   H1   single  0.970  0.020  1.090
 JDF  C2   H2   single  0.970  0.020  1.090
 JDF  C3   H3   single  0.970  0.020  1.090
 JDF  O3   H4   single  0.850  0.020  0.980
 JDF  C4   H5   single  0.970  0.020  1.090
 JDF  C5   H6   single  0.970  0.020  1.090
 JDF  C6   H7   single  0.970  0.020  1.090
 JDF  C6   H8   single  0.970  0.020  1.090
 JDF  CAH  H9   single  0.970  0.020  1.090
 JDF  CAI  H10  single  0.970  0.020  1.090
 JDF  CAI  H11  single  0.970  0.020  1.090
 JDF  CAJ  H12  single  0.970  0.020  1.090
 JDF  CAJ  H13  single  0.970  0.020  1.090
 JDF  CAN  H14  single  0.970  0.020  1.090
 JDF  CAN  H15  single  0.970  0.020  1.090
 JDF  CAL  H16  single  0.970  0.020  1.090
 JDF  CAL  H17  single  0.970  0.020  1.090
 JDF  CAA  H18  single  0.930  0.020  1.080
 JDF  CAA  H19  single  0.930  0.020  1.080
 JDF  OAW  H20  single  0.850  0.020  0.980
 JDF  CAP  H21  single  0.970  0.020  1.090
 JDF  CAP  H22  single  0.970  0.020  1.090
 JDF  CAQ  H23  single  0.970  0.020  1.090
 JDF  CAQ  H24  single  0.970  0.020  1.090
 JDF  CAR  H25  single  0.970  0.020  1.090
 JDF  CAT  H26  single  0.970  0.020  1.090
 JDF  CAT  H27  single  0.970  0.020  1.090
 JDF  CAT  H28  single  0.970  0.020  1.090
 JDF  CAU  H29  single  0.970  0.020  1.090
 JDF  CAU  H30  single  0.970  0.020  1.090
 JDF  CAV  H31  single  0.970  0.020  1.090
 JDF  CAV  H32  single  0.970  0.020  1.090
 JDF  CAF  H33  single  0.970  0.020  1.090
 JDF  CAF  H34  single  0.970  0.020  1.090
 JDF  CAG  H35  single  0.970  0.020  1.090
 JDF  CAG  H36  single  0.970  0.020  1.090
 JDF  CAG  H37  single  0.970  0.020  1.090
 JDF  O6   H38  single  0.850  0.020  0.980
 JDF  O4   H39  single  0.850  0.020  0.980
 JDF  O2   H40  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
 JDF  H1   C1   O5   111.34  3.000
 JDF  H1   C1   O1   110.93  3.000
 JDF  O5   C1   O1   105.89  3.000
 JDF  H1   C1   C2   109.83  3.000
 JDF  O5   C1   C2   111.08  3.000
 JDF  O1   C1   C2   107.65  3.000
 JDF  H2   C2   O2   111.82  3.000
 JDF  H2   C2   C3   108.69  3.000
 JDF  O2   C2   C3   108.74  3.000
 JDF  H2   C2   C1   108.25  3.000
 JDF  C3   C2   C1   108.02  3.000
 JDF  O2   C2   C1   111.21  3.000
 JDF  H3   C3   C4   107.43  3.000
 JDF  H3   C3   O3   110.89  3.000
 JDF  C4   C3   O3   111.50  3.000
 JDF  H3   C3   C2   108.01  3.000
 JDF  C4   C3   C2   110.54  3.000
 JDF  O3   C3   C2   108.43  3.000
 JDF  H4   O3   C3   107.64  3.000
 JDF  H5   C4   O4   111.06  3.000
 JDF  H5   C4   C5   108.63  3.000
 JDF  O4   C4   C5   111.77  3.000
 JDF  H5   C4   C3   108.33  3.000
 JDF  C5   C4   C3   110.16  3.000
 JDF  O4   C4   C3   106.84  3.000
 JDF  H6   C5   O5   110.07  3.000
 JDF  H6   C5   C6   109.15  3.000
 JDF  O5   C5   C6   107.50  3.000
 JDF  H6   C5   C4   108.76  3.000
 JDF  C6   C5   C4   112.55  3.000
 JDF  O5   C5   C4   108.81  3.000
 JDF  H8   C6   H7   107.17  3.000
 JDF  H8   C6   O6   111.91  3.000
 JDF  H7   C6   O6   111.60  3.000
 JDF  H8   C6   C5   108.92  3.000
 JDF  H7   C6   C5   108.26  3.000
 JDF  O6   C6   C5   108.89  3.000
 JDF  H9   CAH  CAE  101.99  3.000
 JDF  H9   CAH  CAS  104.64  3.000
 JDF  CAE  CAH  CAS  115.21  3.000
 JDF  H9   CAH  CAI  104.98  3.000
 JDF  CAS  CAH  CAI  111.76  3.000
 JDF  CAE  CAH  CAI  116.39  3.000
 JDF  H11  CAI  H10  106.05  3.000
 JDF  H11  CAI  CAJ  109.89  3.000
 JDF  H10  CAI  CAJ  108.83  3.000
 JDF  H11  CAI  CAH  111.83  3.000
 JDF  H10  CAI  CAH  110.69  3.000
 JDF  CAJ  CAI  CAH  109.45  3.000
 JDF  H13  CAJ  H12  106.36  3.000
 JDF  H13  CAJ  CAK  109.32  3.000
 JDF  H12  CAJ  CAK  109.18  3.000
 JDF  H13  CAJ  CAI  110.55  3.000
 JDF  H12  CAJ  CAI  109.13  3.000
 JDF  CAK  CAJ  CAI  112.12  3.000
 JDF  CAR  CAK  CAL  108.94  3.000
 JDF  CAL  CAK  CAN  100.48  3.000
 JDF  CAR  CAK  CAN  112.40  3.000
 JDF  CAL  CAK  CAJ  111.16  3.000
 JDF  CAR  CAK  CAJ  110.39  3.000
 JDF  CAN  CAK  CAJ  113.04  3.000
 JDF  H15  CAN  H14  107.49  3.000
 JDF  H15  CAN  CAO  112.35  3.000
 JDF  H14  CAN  CAO  110.15  3.000
 JDF  H15  CAN  CAK  115.01  3.000
 JDF  H14  CAN  CAK  109.45  3.000
 JDF  CAO  CAN  CAK  102.31  3.000
 JDF  H17  CAL  H16  106.75  3.000
 JDF  H17  CAL  CAM  109.45  3.000
 JDF  H16  CAL  CAM  113.33  3.000
 JDF  H17  CAL  CAK  109.10  3.000
 JDF  H16  CAL  CAK  112.53  3.000
 JDF  CAM  CAL  CAK  105.64  3.000
 JDF  CAO  CAM  CAA  125.64  3.000
 JDF  CAA  CAM  CAL  126.89  3.000
 JDF  CAO  CAM  CAL  107.44  3.000
 JDF  H19  CAA  H18  116.16  3.000
 JDF  H19  CAA  CAM  121.70  3.000
 JDF  H18  CAA  CAM  122.15  3.000
 JDF  CAP  CAO  OAW  111.62  3.000
 JDF  CAP  CAO  CAM  109.17  3.000
 JDF  OAW  CAO  CAM  114.97  3.000
 JDF  CAP  CAO  CAN  107.90  3.000
 JDF  CAM  CAO  CAN  101.72  3.000
 JDF  OAW  CAO  CAN  110.84  3.000
 JDF  H20  OAW  CAO  108.74  3.000
 JDF  H22  CAP  H21  106.79  3.000
 JDF  H22  CAP  CAQ  111.20  3.000
 JDF  H21  CAP  CAQ  108.67  3.000
 JDF  H22  CAP  CAO  108.10  3.000
 JDF  H21  CAP  CAO  109.35  3.000
 JDF  CAQ  CAP  CAO  112.56  3.000
 JDF  H24  CAQ  H23  105.01  3.000
 JDF  H24  CAQ  CAR  108.02  3.000
 JDF  H23  CAQ  CAR  111.11  3.000
 JDF  H24  CAQ  CAP  107.90  3.000
 JDF  H23  CAQ  CAP  108.73  3.000
 JDF  CAR  CAQ  CAP  115.50  3.000
 JDF  H25  CAR  CAS  103.44  3.000
 JDF  H25  CAR  CAQ  105.80  3.000
 JDF  CAS  CAR  CAQ  115.12  3.000
 JDF  H25  CAR  CAK  104.28  3.000
 JDF  CAQ  CAR  CAK  109.69  3.000
 JDF  CAS  CAR  CAK  117.04  3.000
 JDF  CAU  CAS  CAT  108.00  3.000
 JDF  CAU  CAS  CAR  107.08  3.000
 JDF  CAT  CAS  CAR  112.95  3.000
 JDF  CAR  CAS  CAH  107.59  3.000
 JDF  CAU  CAS  CAH  107.63  3.000
 JDF  CAT  CAS  CAH  113.29  3.000
 JDF  H28  CAT  H27  106.72  3.000
 JDF  H28  CAT  H26  105.40  3.000
 JDF  H27  CAT  H26  107.85  3.000
 JDF  H28  CAT  CAS  112.32  3.000
 JDF  H27  CAT  CAS  113.61  3.000
 JDF  H26  CAT  CAS  110.49  3.000
 JDF  H30  CAU  H29  106.38  3.000
 JDF  H30  CAU  CAV  109.33  3.000
 JDF  H29  CAU  CAV  108.21  3.000
 JDF  H30  CAU  CAS  110.26  3.000
 JDF  H29  CAU  CAS  108.53  3.000
 JDF  CAV  CAU  CAS  113.85  3.000
 JDF  H32  CAV  H31  105.73  3.000
 JDF  H32  CAV  CAF  109.22  3.000
 JDF  H31  CAV  CAF  110.70  3.000
 JDF  H32  CAV  CAU  109.09  3.000
 JDF  H31  CAV  CAU  110.96  3.000
 JDF  CAF  CAV  CAU  110.98  3.000
 JDF  H34  CAF  H33  105.75  3.000
 JDF  H34  CAF  CAE  106.38  3.000
 JDF  H33  CAF  CAE  110.84  3.000
 JDF  H34  CAF  CAV  108.23  3.000
 JDF  H33  CAF  CAV  111.16  3.000
 JDF  CAE  CAF  CAV  113.98  3.000
 JDF  CAC  CAE  CAG  104.72  3.000
 JDF  CAC  CAE  CAF  113.67  3.000
 JDF  CAG  CAE  CAF  107.33  3.000
 JDF  CAF  CAE  CAH  107.79  3.000
 JDF  CAC  CAE  CAH  112.97  3.000
 JDF  CAG  CAE  CAH  110.18  3.000
 JDF  H37  CAG  H36  107.81  3.000
 JDF  H37  CAG  H35  108.07  3.000
 JDF  H36  CAG  H35  107.76  3.000
 JDF  H37  CAG  CAE  112.95  3.000
 JDF  H36  CAG  CAE  110.51  3.000
 JDF  H35  CAG  CAE  109.58  3.000
 JDF  CAC  O1   C1   119.08  3.000
 JDF  C5   O5   C1   113.25  3.000
 JDF  H38  O6   C6   108.08  3.000
 JDF  H39  O4   C4   109.35  3.000
 JDF  H40  O2   C2   108.74  3.000
 JDF  O1   CAC  OAD  122.27  3.000
 JDF  O1   CAC  CAE  112.64  3.000
 JDF  OAD  CAC  CAE  124.96  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 JDF  Var_01  CAK  CAJ  CAI  CAH   -61.19  30.0  1
 JDF  Var_02  CAO  CAM  CAL  CAK    -3.05  30.0  3
 JDF  Var_03  CAR  CAQ  CAP  CAO   -43.28  30.0  1
 JDF  Var_04  CAF  CAV  CAU  CAS    55.25  30.0  1
 JDF  Var_05  CAE  CAF  CAV  CAU   -55.35  30.0  1
 JDF  Var_06  CAA  CAM  CAL  CAK   178.98  30.0  3
 JDF  Var_07  H12  CAJ  CAI  CAH    59.90  30.0  1
 JDF  Var_08  H13  CAJ  CAI  CAH   176.54  30.0  1
 JDF  Var_09  H10  CAI  CAJ  CAK   177.72  30.0  1
 JDF  Var_10  H11  CAI  CAJ  CAK    61.98  30.0  1
 JDF  Var_11  H16  CAL  CAM  CAO  -126.70  30.0  3
 JDF  Var_12  H17  CAL  CAM  CAO   114.28  30.0  3
 JDF  Var_13  H23  CAQ  CAP  CAO  -168.95  30.0  1
 JDF  Var_14  H24  CAQ  CAP  CAO    77.67  30.0  1
 JDF  Var_15  H21  CAP  CAQ  CAR  -164.55  30.0  1
 JDF  Var_16  H22  CAP  CAQ  CAR    78.18  30.0  1
 JDF  Var_17  H31  CAV  CAU  CAS   -68.27  30.0  1
 JDF  Var_18  H32  CAV  CAU  CAS   175.64  30.0  1
 JDF  Var_19  H33  CAF  CAV  CAU   178.51  30.0  1
 JDF  Var_20  H34  CAF  CAV  CAU    62.79  30.0  1
 JDF  Var_21  H29  CAU  CAV  CAF   -65.48  30.0  1
 JDF  Var_22  H30  CAU  CAV  CAF   179.05  30.0  1
 JDF  Var_23  H31  CAV  CAF  CAE    68.33  30.0  1
 JDF  Var_24  H32  CAV  CAF  CAE  -175.66  30.0  1
 JDF  Var_25  CAE  CAC  O1   C1    174.68  30.0  1
 JDF  Var_26  H18  CAA  CAM  CAL   177.84   0.0  2
 JDF  Var_27  H19  CAA  CAM  CAL    -1.90   0.0  2
 JDF  Var_28  H18  CAA  CAM  CAO     0.22   0.0  2
 JDF  Var_29  H19  CAA  CAM  CAO  -179.51   0.0  2
 JDF  Var_30  H16  CAL  CAM  CAA    55.33  30.0  3
 JDF  Var_31  H17  CAL  CAM  CAA   -63.69  30.0  3
 JDF  Var_32  OAD  CAC  O1   C1     -9.31  30.0  1

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
 JDF  chir_01  C1   C2   O1   O5   positiv
 JDF  chir_02  C2   O2   C1   C3   negativ
 JDF  chir_03  C3   O3   C2   C4   positiv
 JDF  chir_04  C4   O4   C3   C5   negativ
 JDF  chir_05  C5   O5   C4   C6   negativ
 JDF  chir_06  CAH  CAE  CAI  CAS  negativ
 JDF  chir_07  CAK  CAR  CAN  CAJ  positiv
 JDF  chir_08  CAO  CAP  CAM  CAN  negativ
 JDF  chir_09  CAR  CAS  CAK  CAQ  negativ
 JDF  chir_10  CAS  CAU  CAR  CAH  negativ
 JDF  chir_11  CAE  CAH  CAF  CAG  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
 JDF  plan-1  CAE  0.020
 JDF  plan-1  OAD  0.020
 JDF  plan-1  O1   0.020
 JDF  plan-1  CAC  0.020
 JDF  plan-2  CAL  0.020
 JDF  plan-2  CAM  0.020
 JDF  plan-2  CAA  0.020
 JDF  plan-2  CAO  0.020
 JDF  plan-2  H18  0.020
 JDF  plan-2  H19  0.020

