# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 12:06:04 2020
#   Inital geometry file: a 343 line input string
#   Ligand name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49-hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]8[C@H](O)[C@@H](OC)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2OC)[C@H](OC)[C@H]7OC)[C@H](O)[C@H]6OC
#
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
 QKH  QKH  '(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49-hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-preferred name)'  saccharide  168  84  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QKH
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
 QKH  O67   O  OH1   0  -0.669   -5.4559   1.4140  37.7002
 QKH  C67   C  CH2   0  -0.210   -5.6465   2.4366  36.7521
 QKH  C57   C  CH1   0  -0.019   -5.5526   3.7887  37.4254
 QKH  C47   C  CH1   0   0.041   -4.2469   4.0410  38.1975
 QKH  O47   O  O2    0  -0.508   -3.1601   4.1671  37.3095
 QKH  O57   O  O2    0  -0.510   -6.6753   3.8832  38.2997
 QKH  C17   C  CH1   0   0.233   -6.8258   5.1099  38.9529
 QKH  C27   C  CH1   0   0.029   -5.6008   5.3961  39.8143
 QKH  C37   C  CH1   0   0.018   -4.3303   5.3562  38.9745
 QKH  O37   O  O2    0  -0.487   -3.2237   5.4880  39.8272
 QKH  C81   C  CH3   0  -0.405   -2.3269   6.5156  39.4864
 QKH  O27   O  O2    0  -0.506   -5.7588   6.6547  40.4270
 QKH  C82   C  CH3   0  -0.410   -5.5485   6.6660  41.8251
 QKH  O46   O  O2    0  -0.516   -6.9861   6.1589  38.0524
 QKH  C46   C  CH1   0  -0.001   -8.2960   6.6056  37.7626
 QKH  C36   C  CH1   0   0.006   -8.3810   8.0756  38.1728
 QKH  O36   O  OH1   0  -0.682   -8.2251   8.2270  39.5594
 QKH  C26   C  CH1   0   0.024   -9.7449   8.6175  37.7779
 QKH  O26   O  O2    0  -0.502   -9.7993   9.9915  38.0658
 QKH  C83   C  CH3   0  -0.424  -11.1045  10.4851  38.2908
 QKH  C56   C  CH1   0  -0.001   -8.6087   6.4303  36.2784
 QKH  C66   C  CH2   0  -0.230   -8.6088   4.9878  35.7909
 QKH  O66   O  OH1   0  -0.673   -9.3144   4.0878  36.6089
 QKH  O56   O  O2    0  -0.495   -9.8978   6.9761  36.0276
 QKH  C16   C  CH1   0   0.247  -10.0194   8.3392  36.2914
 QKH  O45   O  O2    0  -0.518   -9.1271   9.0952  35.5281
 QKH  C45   C  CH1   0   0.006   -9.6184   9.9106  34.4867
 QKH  C35   C  CH1   0   0.010   -8.9454  11.2763  34.6299
 QKH  O35   O  OH1   0  -0.681   -9.3017  11.9071  35.8297
 QKH  C25   C  CH1   0   0.025   -9.3886  12.1608  33.4758
 QKH  O25   O  O2    0  -0.504   -8.7270  13.3981  33.5530
 QKH  C79   C  CH3   0  -0.423   -9.4523  14.4752  32.9925
 QKH  C55   C  CH1   0  -0.021   -9.3061   9.3081  33.1140
 QKH  C65   C  CH2   0  -0.183   -9.9692   7.9769  32.8500
 QKH  O65   O  O2    0  -0.486  -11.3405   8.0484  33.1247
 QKH  C78   C  CH3   0  -0.394  -11.9752   6.8012  33.0014
 QKH  O55   O  O2    0  -0.499   -9.7375  10.2181  32.1083
 QKH  C15   C  CH1   0   0.239   -9.1116  11.4636  32.1361
 QKH  O44   O  O2    0  -0.512   -7.7311  11.3401  31.9730
 QKH  C44   C  CH1   0  -0.008   -7.1011  11.8268  30.8056
 QKH  C34   C  CH1   0   0.013   -5.9081  12.6650  31.2731
 QKH  O34   O  OH1   0  -0.681   -6.3217  13.8309  31.9290
 QKH  C24   C  CH1   0   0.023   -5.0768  13.0663  30.0680
 QKH  O24   O  O2    0  -0.501   -3.9449  13.7847  30.4885
 QKH  C80   C  CH3   0  -0.426   -3.5118  14.7635  29.5644
 QKH  C54   C  CH1   0  -0.014   -6.6637  10.6615  29.9105
 QKH  C64   C  CH2   0  -0.196   -7.8443   9.9769  29.2403
 QKH  O64   O  OH1   0  -0.660   -7.4663   8.8663  28.4631
 QKH  O54   O  O2    0  -0.514   -5.8228  11.1331  28.8628
 QKH  C14   C  CH1   0   0.226   -4.6754  11.8205  29.2736
 QKH  O43   O  O2    0  -0.513   -3.8518  11.0276  30.0666
 QKH  C43   C  CH1   0  -0.003   -2.6798  10.4702  29.5025
 QKH  C33   C  CH1   0   0.004   -1.4938  10.8975  30.3676
 QKH  O33   O  OH1   0  -0.683   -1.3363  12.2915  30.3710
 QKH  C23   C  CH1   0   0.004   -0.2228  10.2668  29.8062
 QKH  O23   O  OH1   0  -0.687    0.9296  10.5887  30.5293
 QKH  C53   C  CH1   0   0.002   -2.7699   8.9457  29.4405
 QKH  C63   C  CH2   0  -0.232   -3.8947   8.4015  28.5735
 QKH  O63   O  OH1   0  -0.674   -4.0117   9.0171  27.3120
 QKH  O53   O  O2    0  -0.500   -1.5409   8.4507  28.9196
 QKH  C13   C  CH1   0   0.217   -0.4114   8.7502  29.6788
 QKH  O42   O  O2    0  -0.515   -0.5172   8.2048  30.9656
 QKH  C42   C  CH1   0   0.014    0.3647   7.1895  31.3895
 QKH  C32   C  CH1   0   0.012    0.8542   7.5805  32.7759
 QKH  O32   O  OH1   0  -0.671    1.6240   8.7547  32.6432
 QKH  C22   C  CH1   0   0.008    1.6696   6.4482  33.3771
 QKH  O22   O  OH1   0  -0.658    2.0889   6.8556  34.6487
 QKH  C52   C  CH1   0  -0.019   -0.3633   5.8394  31.4375
 QKH  C62   C  CH2   0  -0.195   -0.6477   5.3032  30.0422
 QKH  O62   O  OH1   0  -0.659   -1.4587   4.1541  30.0376
 QKH  O52   O  O2    0  -0.516    0.4232   4.8526  32.0970
 QKH  C12   C  CH1   0   0.220    0.8474   5.1567  33.4026
 QKH  O41   O  O2    0  -0.501   -0.2167   5.2843  34.2843
 QKH  C41   C  CH1   0   0.011   -0.5873   4.1501  35.0444
 QKH  C51   C  CH1   0   0.008   -2.0551   3.8041  34.7718
 QKH  C61   C  CH2   0  -0.232   -2.3296   3.3503  33.3462
 QKH  O61   O  OH1   0  -0.670   -1.4516   2.3545  32.8762
 QKH  O51   O  O2    0  -0.502   -2.4630   2.7537  35.6356
 QKH  C11   C  CH1   0   0.221   -2.3833   3.0515  36.9980
 QKH  C31   C  CH1   0   0.019   -0.3570   4.4482  36.5237
 QKH  O31   O  O2    0  -0.498    1.0263   4.5927  36.7293
 QKH  C84   C  CH3   0  -0.415    1.3939   5.6360  37.6023
 QKH  C21   C  CH1   0   0.032   -0.9200   3.3105  37.3693
 QKH  O21   O  OH1   0  -0.647   -0.7626   3.6256  38.7238
 QKH  HO67  H  HOH1  0   0.460   -5.3838   0.5792  37.2295
 QKH  H671  H  HCH2  0   0.218   -6.6339   2.3661  36.2732
 QKH  H672  H  HCH2  0   0.227   -4.9095   2.3948  35.9455
 QKH  H57   H  HCH1  0   0.240   -5.6222   4.5430  36.6302
 QKH  H47   H  HCH1  0   0.236   -4.0764   3.2259  38.9123
 QKH  H17   H  HCH1  0   0.264   -7.7115   4.9995  39.5897
 QKH  H27   H  HCH1  0   0.245   -5.5489   4.6028  40.5726
 QKH  H37   H  HCH1  0   0.228   -4.3646   6.1835  38.2512
 QKH  H811  H  HCH3  0   0.224   -1.4977   6.4760  40.1918
 QKH  H812  H  HCH3  0   0.216   -1.9199   6.3981  38.4798
 QKH  H813  H  HCH3  0   0.203   -2.7932   7.5042  39.5583
 QKH  H821  H  HCH3  0   0.224   -4.5265   6.3821  42.0843
 QKH  H822  H  HCH3  0   0.237   -5.7270   7.6825  42.1723
 QKH  H823  H  HCH3  0   0.216   -6.2403   5.9961  42.3452
 QKH  H46   H  HCH1  0   0.239   -9.0328   6.0417  38.3502
 QKH  H36   H  HCH1  0   0.218   -7.6003   8.6281  37.6279
 QKH  HO36  H  HOH1  0   0.450   -7.3650   7.8607  39.8105
 QKH  H26   H  HCH1  0   0.239  -10.5118   8.0807  38.3566
 QKH  H831  H  HCH3  0   0.229  -11.5937   9.9520  39.1114
 QKH  H832  H  HCH3  0   0.246  -11.0156  11.5354  38.5626
 QKH  H833  H  HCH3  0   0.215  -11.7437  10.4139  37.4058
 QKH  H56   H  HCH1  0   0.233   -7.8520   6.9559  35.6801
 QKH  H661  H  HCH2  0   0.245   -9.0748   4.9765  34.8013
 QKH  H662  H  HCH2  0   0.221   -7.5716   4.6752  35.6371
 QKH  HO66  H  HOH1  0   0.451   -8.7060   3.7422  37.2710
 QKH  H16   H  HCH1  0   0.251  -11.0542   8.5940  36.0385
 QKH  H45   H  HCH1  0   0.240  -10.7036  10.0464  34.5830
 QKH  H35   H  HCH1  0   0.217   -7.8557  11.1282  34.5730
 QKH  HO35  H  HOH1  0   0.453   -9.1635  11.2813  36.5551
 QKH  H25   H  HCH1  0   0.242  -10.4762  12.3080  33.5531
 QKH  H791  H  HCH3  0   0.231  -10.3907  14.6423  33.5291
 QKH  H792  H  HCH3  0   0.246   -8.8362  15.3680  33.0829
 QKH  H793  H  HCH3  0   0.215   -9.6846  14.3243  31.9338
 QKH  H55   H  HCH1  0   0.244   -8.2249   9.1361  33.0336
 QKH  H651  H  HCH2  0   0.224   -9.4794   7.2149  33.4663
 QKH  H652  H  HCH2  0   0.227   -9.7866   7.6922  31.8028
 QKH  H781  H  HCH3  0   0.234  -13.0246   6.9287  33.2642
 QKH  H782  H  HCH3  0   0.204  -11.9189   6.4104  31.9783
 QKH  H783  H  HCH3  0   0.207  -11.5358   6.0545  33.6727
 QKH  H15   H  HCH1  0   0.254   -9.5510  12.0333  31.3088
 QKH  H44   H  HCH1  0   0.237   -7.7850  12.4787  30.2406
 QKH  H34   H  HCH1  0   0.219   -5.2976  12.0346  31.9376
 QKH  HO34  H  HOH1  0   0.455   -6.9335  13.5839  32.6383
 QKH  H24   H  HCH1  0   0.242   -5.6995  13.6891  29.4092
 QKH  H801  H  HCH3  0   0.245   -2.6291  15.2428  29.9842
 QKH  H802  H  HCH3  0   0.217   -3.2421  14.3376  28.5931
 QKH  H803  H  HCH3  0   0.231   -4.2801  15.5255  29.4044
 QKH  H54   H  HCH1  0   0.237   -6.1293   9.9255  30.5266
 QKH  H641  H  HCH2  0   0.212   -8.4030  10.7157  28.6506
 QKH  H642  H  HCH2  0   0.240   -8.5161   9.6035  30.0123
 QKH  HO64  H  HOH1  0   0.449   -7.0596   9.1825  27.6519
 QKH  H14   H  HCH1  0   0.259   -4.1660  12.1096  28.3470
 QKH  H43   H  HCH1  0   0.237   -2.5217  10.8599  28.4871
 QKH  H33   H  HCH1  0   0.209   -1.6616  10.5231  31.3901
 QKH  HO33  H  HOH1  0   0.452   -2.1650  12.6850  30.6775
 QKH  H23   H  HCH1  0   0.238   -0.0718  10.6579  28.7929
 QKH  HO23  H  HOH1  0   0.448    0.9726  10.0547  31.3389
 QKH  H53   H  HCH1  0   0.234   -2.9412   8.5485  30.4501
 QKH  H631  H  HCH2  0   0.227   -4.8288   8.4503  29.1374
 QKH  H632  H  HCH2  0   0.241   -3.6972   7.3381  28.4099
 QKH  HO63  H  HOH1  0   0.451   -4.6367   9.7442  27.3887
 QKH  H13   H  HCH1  0   0.258    0.4402   8.3131  29.1441
 QKH  H42   H  HCH1  0   0.244    1.2284   7.1181  30.7112
 QKH  H32   H  HCH1  0   0.234   -0.0225   7.7658  33.4129
 QKH  HO32  H  HOH1  0   0.466    1.7957   9.1159  33.5193
 QKH  H22   H  HCH1  0   0.226    2.5300   6.2520  32.7202
 QKH  HO22  H  HOH1  0   0.461    2.6694   6.1836  35.0189
 QKH  H52   H  HCH1  0   0.236   -1.3148   5.9865  31.9659
 QKH  H621  H  HCH2  0   0.210    0.3068   5.1294  29.5283
 QKH  H622  H  HCH2  0   0.240   -1.1880   6.0612  29.4770
 QKH  HO62  H  HOH1  0   0.445   -0.9449   3.4073  30.3557
 QKH  H12   H  HCH1  0   0.256    1.4942   4.3183  33.6887
 QKH  H41   H  HCH1  0   0.233    0.0322   3.2836  34.7728
 QKH  H51   H  HCH1  0   0.232   -2.6722   4.6964  34.9401
 QKH  H611  H  HCH2  0   0.226   -2.3425   4.2249  32.6929
 QKH  H612  H  HCH2  0   0.244   -3.3401   2.9347  33.3192
 QKH  HO61  H  HOH1  0   0.446   -0.6441   2.7855  32.5793
 QKH  H11   H  HCH1  0   0.250   -2.7506   2.1606  37.5223
 QKH  H31   H  HCH1  0   0.231   -0.8827   5.3807  36.7741
 QKH  H841  H  HCH3  0   0.217    1.0770   5.4533  38.6314
 QKH  H842  H  HCH3  0   0.224    2.4817   5.7061  37.5870
 QKH  H843  H  HCH3  0   0.208    0.9854   6.5984  37.2791
 QKH  H21   H  HCH1  0   0.216   -0.3676   2.3945  37.1088
 QKH  HO21  H  HOH1  0   0.452   -1.0181   2.8617  39.2505

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
 QKH  O63  C63   single  1.409  0.020  1.409
 QKH  C63  C53   single  1.521  0.020  1.521
 QKH  O53  C53   single  1.424  0.020  1.424
 QKH  O53  C13   single  1.393  0.020  1.393
 QKH  O54  C14   single  1.399  0.020  1.399
 QKH  O54  C54   single  1.424  0.020  1.424
 QKH  O64  C64   single  1.407  0.020  1.407
 QKH  C53  C43   single  1.528  0.020  1.528
 QKH  C14  O43   single  1.391  0.020  1.391
 QKH  C14  C24   single  1.531  0.020  1.531
 QKH  C43  O43   single  1.415  0.020  1.415
 QKH  C43  C33   single  1.529  0.020  1.529
 QKH  C13  C23   single  1.534  0.020  1.534
 QKH  C13  O42   single  1.402  0.020  1.402
 QKH  O62  C62   single  1.407  0.020  1.407
 QKH  C23  C33   single  1.526  0.020  1.526
 QKH  C23  O23   single  1.398  0.020  1.398
 QKH  C80  O24   single  1.414  0.020  1.414
 QKH  C64  C54   single  1.520  0.020  1.520
 QKH  C62  C52   single  1.522  0.020  1.522
 QKH  C24  O24   single  1.405  0.020  1.405
 QKH  C24  C34   single  1.518  0.020  1.518
 QKH  C54  C44   single  1.533  0.020  1.533
 QKH  C33  O33   single  1.403  0.020  1.403
 QKH  O42  C42   single  1.410  0.020  1.410
 QKH  C44  C34   single  1.531  0.020  1.531
 QKH  C44  O44   single  1.413  0.020  1.413
 QKH  C42  C52   single  1.535  0.020  1.535
 QKH  C42  C32   single  1.521  0.020  1.521
 QKH  C52  O52   single  1.424  0.020  1.424
 QKH  C34  O34   single  1.400  0.020  1.400
 QKH  O52  C12   single  1.406  0.020  1.406
 QKH  O55  C15   single  1.394  0.020  1.394
 QKH  O55  C55   single  1.423  0.020  1.423
 QKH  C78  O65   single  1.405  0.020  1.405
 QKH  O44  C15   single  1.396  0.020  1.396
 QKH  C15  C25   single  1.535  0.020  1.535
 QKH  O32  C32   single  1.410  0.020  1.410
 QKH  C32  C22   single  1.519  0.020  1.519
 QKH  C65  O65   single  1.400  0.020  1.400
 QKH  C65  C55   single  1.510  0.020  1.510
 QKH  C55  C45   single  1.531  0.020  1.531
 QKH  C22  C12   single  1.531  0.020  1.531
 QKH  C22  O22   single  1.400  0.020  1.400
 QKH  C12  O41   single  1.388  0.020  1.388
 QKH  O61  C61   single  1.408  0.020  1.408
 QKH  C61  C51   single  1.521  0.020  1.521
 QKH  C25  O25   single  1.405  0.020  1.405
 QKH  C25  C35   single  1.520  0.020  1.520
 QKH  O25  C79   single  1.414  0.020  1.414
 QKH  O41  C41   single  1.415  0.020  1.415
 QKH  C45  C35   single  1.529  0.020  1.529
 QKH  C45  O45   single  1.411  0.020  1.411
 QKH  C51  C41   single  1.532  0.020  1.532
 QKH  C51  O51   single  1.420  0.020  1.420
 QKH  C35  O35   single  1.402  0.020  1.402
 QKH  C41  C31   single  1.526  0.020  1.526
 QKH  O45  C16   single  1.396  0.020  1.396
 QKH  C66  C56   single  1.523  0.020  1.523
 QKH  C66  O66   single  1.406  0.020  1.406
 QKH  O56  C56   single  1.422  0.020  1.422
 QKH  O56  C16   single  1.394  0.020  1.394
 QKH  O51  C11   single  1.397  0.020  1.397
 QKH  C56  C46   single  1.527  0.020  1.527
 QKH  C16  C26   single  1.537  0.020  1.537
 QKH  C31  O31   single  1.406  0.020  1.406
 QKH  C31  C21   single  1.525  0.020  1.525
 QKH  C67  C57   single  1.513  0.020  1.513
 QKH  C67  O67   single  1.407  0.020  1.407
 QKH  O31  C84   single  1.409  0.020  1.409
 QKH  O47  C11   single  1.395  0.020  1.395
 QKH  O47  C47   single  1.409  0.020  1.409
 QKH  C11  C21   single  1.532  0.020  1.532
 QKH  C57  C47   single  1.538  0.020  1.538
 QKH  C57  O57   single  1.426  0.020  1.426
 QKH  C21  O21   single  1.400  0.020  1.400
 QKH  C46  O46   single  1.414  0.020  1.414
 QKH  C46  C36   single  1.528  0.020  1.528
 QKH  O46  C17   single  1.392  0.020  1.392
 QKH  C26  O26   single  1.405  0.020  1.405
 QKH  C26  C36   single  1.520  0.020  1.520
 QKH  C47  C37   single  1.530  0.020  1.530
 QKH  O26  C83   single  1.413  0.020  1.413
 QKH  C36  O36   single  1.404  0.020  1.404
 QKH  O57  C17   single  1.398  0.020  1.398
 QKH  C37  O37   single  1.403  0.020  1.403
 QKH  C37  C27   single  1.523  0.020  1.523
 QKH  C17  C27   single  1.525  0.020  1.525
 QKH  C81  O37   single  1.406  0.020  1.406
 QKH  C27  O27   single  1.409  0.020  1.409
 QKH  O27  C82   single  1.414  0.020  1.414
 QKH  O67  HO67  single  0.850  0.020  0.980
 QKH  C67  H671  single  0.970  0.020  1.090
 QKH  C67  H672  single  0.970  0.020  1.090
 QKH  C57  H57   single  0.970  0.020  1.090
 QKH  C47  H47   single  0.970  0.020  1.090
 QKH  C17  H17   single  0.970  0.020  1.090
 QKH  C27  H27   single  0.970  0.020  1.090
 QKH  C37  H37   single  0.970  0.020  1.090
 QKH  C81  H811  single  0.970  0.020  1.090
 QKH  C81  H812  single  0.970  0.020  1.090
 QKH  C81  H813  single  0.970  0.020  1.090
 QKH  C82  H821  single  0.970  0.020  1.090
 QKH  C82  H822  single  0.970  0.020  1.090
 QKH  C82  H823  single  0.970  0.020  1.090
 QKH  C46  H46   single  0.970  0.020  1.090
 QKH  C36  H36   single  0.970  0.020  1.090
 QKH  O36  HO36  single  0.850  0.020  0.980
 QKH  C26  H26   single  0.970  0.020  1.090
 QKH  C83  H831  single  0.970  0.020  1.090
 QKH  C83  H832  single  0.970  0.020  1.090
 QKH  C83  H833  single  0.970  0.020  1.090
 QKH  C56  H56   single  0.970  0.020  1.090
 QKH  C66  H661  single  0.970  0.020  1.090
 QKH  C66  H662  single  0.970  0.020  1.090
 QKH  O66  HO66  single  0.850  0.020  0.980
 QKH  C16  H16   single  0.970  0.020  1.090
 QKH  C45  H45   single  0.970  0.020  1.090
 QKH  C35  H35   single  0.970  0.020  1.090
 QKH  O35  HO35  single  0.850  0.020  0.980
 QKH  C25  H25   single  0.970  0.020  1.090
 QKH  C79  H791  single  0.970  0.020  1.090
 QKH  C79  H792  single  0.970  0.020  1.090
 QKH  C79  H793  single  0.970  0.020  1.090
 QKH  C55  H55   single  0.970  0.020  1.090
 QKH  C65  H651  single  0.970  0.020  1.090
 QKH  C65  H652  single  0.970  0.020  1.090
 QKH  C78  H781  single  0.970  0.020  1.090
 QKH  C78  H782  single  0.970  0.020  1.090
 QKH  C78  H783  single  0.970  0.020  1.090
 QKH  C15  H15   single  0.970  0.020  1.090
 QKH  C44  H44   single  0.970  0.020  1.090
 QKH  C34  H34   single  0.970  0.020  1.090
 QKH  O34  HO34  single  0.850  0.020  0.980
 QKH  C24  H24   single  0.970  0.020  1.090
 QKH  C80  H801  single  0.970  0.020  1.090
 QKH  C80  H802  single  0.970  0.020  1.090
 QKH  C80  H803  single  0.970  0.020  1.090
 QKH  C54  H54   single  0.970  0.020  1.090
 QKH  C64  H641  single  0.970  0.020  1.090
 QKH  C64  H642  single  0.970  0.020  1.090
 QKH  O64  HO64  single  0.850  0.020  0.980
 QKH  C14  H14   single  0.970  0.020  1.090
 QKH  C43  H43   single  0.970  0.020  1.090
 QKH  C33  H33   single  0.970  0.020  1.090
 QKH  O33  HO33  single  0.850  0.020  0.980
 QKH  C23  H23   single  0.970  0.020  1.090
 QKH  O23  HO23  single  0.850  0.020  0.980
 QKH  C53  H53   single  0.970  0.020  1.090
 QKH  C63  H631  single  0.970  0.020  1.090
 QKH  C63  H632  single  0.970  0.020  1.090
 QKH  O63  HO63  single  0.850  0.020  0.980
 QKH  C13  H13   single  0.970  0.020  1.090
 QKH  C42  H42   single  0.970  0.020  1.090
 QKH  C32  H32   single  0.970  0.020  1.090
 QKH  O32  HO32  single  0.850  0.020  0.980
 QKH  C22  H22   single  0.970  0.020  1.090
 QKH  O22  HO22  single  0.850  0.020  0.980
 QKH  C52  H52   single  0.970  0.020  1.090
 QKH  C62  H621  single  0.970  0.020  1.090
 QKH  C62  H622  single  0.970  0.020  1.090
 QKH  O62  HO62  single  0.850  0.020  0.980
 QKH  C12  H12   single  0.970  0.020  1.090
 QKH  C41  H41   single  0.970  0.020  1.090
 QKH  C51  H51   single  0.970  0.020  1.090
 QKH  C61  H611  single  0.970  0.020  1.090
 QKH  C61  H612  single  0.970  0.020  1.090
 QKH  O61  HO61  single  0.850  0.020  0.980
 QKH  C11  H11   single  0.970  0.020  1.090
 QKH  C31  H31   single  0.970  0.020  1.090
 QKH  C84  H841  single  0.970  0.020  1.090
 QKH  C84  H842  single  0.970  0.020  1.090
 QKH  C84  H843  single  0.970  0.020  1.090
 QKH  C21  H21   single  0.970  0.020  1.090
 QKH  O21  HO21  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
 QKH  HO67  O67  C67   108.14  3.000
 QKH  H672  C67  H671  106.35  3.000
 QKH  H672  C67  C57   108.70  3.000
 QKH  H671  C67  C57   107.86  3.000
 QKH  H672  C67  O67   112.21  3.000
 QKH  H671  C67  O67   111.61  3.000
 QKH  C57   C67  O67   109.94  3.000
 QKH  H57   C57  O57   110.40  3.000
 QKH  H57   C57  C47   107.74  3.000
 QKH  O57   C57  C47   110.47  3.000
 QKH  H57   C57  C67   106.71  3.000
 QKH  O57   C57  C67   106.45  3.000
 QKH  C47   C57  C67   115.00  3.000
 QKH  H47   C47  C37   108.43  3.000
 QKH  H47   C47  O47   110.92  3.000
 QKH  C37   C47  O47   106.57  3.000
 QKH  H47   C47  C57   109.70  3.000
 QKH  C37   C47  C57   110.47  3.000
 QKH  O47   C47  C57   110.68  3.000
 QKH  C11   O47  C47   119.92  3.000
 QKH  C17   O57  C57   115.43  3.000
 QKH  H17   C17  O46   111.02  3.000
 QKH  H17   C17  C27   109.87  3.000
 QKH  O46   C17  C27   108.46  3.000
 QKH  H17   C17  O57   105.66  3.000
 QKH  C27   C17  O57   110.01  3.000
 QKH  O46   C17  O57   111.81  3.000
 QKH  H27   C27  O27   110.50  3.000
 QKH  H27   C27  C37   108.80  3.000
 QKH  O27   C27  C37   110.90  3.000
 QKH  H27   C27  C17   107.00  3.000
 QKH  O27   C27  C17   108.86  3.000
 QKH  C37   C27  C17   110.71  3.000
 QKH  H37   C37  O37   110.72  3.000
 QKH  H37   C37  C27   108.48  3.000
 QKH  O37   C37  C27   108.68  3.000
 QKH  H37   C37  C47   108.32  3.000
 QKH  C27   C37  C47   110.36  3.000
 QKH  O37   C37  C47   110.26  3.000
 QKH  C81   O37  C37   115.12  3.000
 QKH  H813  C81  H812  108.43  3.000
 QKH  H813  C81  H811  108.32  3.000
 QKH  H812  C81  H811  108.02  3.000
 QKH  H813  C81  O37   111.85  3.000
 QKH  H812  C81  O37   112.49  3.000
 QKH  H811  C81  O37   107.58  3.000
 QKH  C82   O27  C27   114.87  3.000
 QKH  H823  C82  H822  108.43  3.000
 QKH  H823  C82  H821  108.64  3.000
 QKH  H822  C82  H821  108.69  3.000
 QKH  H823  C82  O27   111.78  3.000
 QKH  H822  C82  O27   107.36  3.000
 QKH  H821  C82  O27   111.83  3.000
 QKH  C46   O46  C17   118.51  3.000
 QKH  H46   C46  C56   108.89  3.000
 QKH  H46   C46  C36   108.23  3.000
 QKH  C56   C46  C36   111.10  3.000
 QKH  H46   C46  O46   110.46  3.000
 QKH  C36   C46  O46   107.48  3.000
 QKH  C56   C46  O46   110.65  3.000
 QKH  H36   C36  C26   109.20  3.000
 QKH  H36   C36  O36   110.86  3.000
 QKH  C26   C36  O36   108.54  3.000
 QKH  H36   C36  C46   108.09  3.000
 QKH  O36   C36  C46   111.27  3.000
 QKH  C26   C36  C46   108.85  3.000
 QKH  HO36  O36  C36   108.31  3.000
 QKH  H26   C26  C16   107.21  3.000
 QKH  H26   C26  O26   110.01  3.000
 QKH  C16   C26  O26   111.61  3.000
 QKH  H26   C26  C36   108.35  3.000
 QKH  O26   C26  C36   109.29  3.000
 QKH  C16   C26  C36   110.30  3.000
 QKH  C83   O26  C26   114.20  3.000
 QKH  H833  C83  H832  108.21  3.000
 QKH  H833  C83  H831  108.28  3.000
 QKH  H832  C83  H831  108.63  3.000
 QKH  H833  C83  O26   112.83  3.000
 QKH  H832  C83  O26   107.54  3.000
 QKH  H831  C83  O26   111.23  3.000
 QKH  H56   C56  O56   110.16  3.000
 QKH  H56   C56  C66   106.19  3.000
 QKH  O56   C56  C66   107.88  3.000
 QKH  H56   C56  C46   109.47  3.000
 QKH  O56   C56  C46   108.24  3.000
 QKH  C66   C56  C46   114.84  3.000
 QKH  H662  C66  H661  105.89  3.000
 QKH  H662  C66  O66   112.00  3.000
 QKH  H661  C66  O66   107.81  3.000
 QKH  H662  C66  C56   108.40  3.000
 QKH  H661  C66  C56   107.42  3.000
 QKH  O66   C66  C56   114.84  3.000
 QKH  HO66  O66  C66   108.21  3.000
 QKH  C16   O56  C56   114.90  3.000
 QKH  H16   C16  O45   110.58  3.000
 QKH  H16   C16  O56   105.44  3.000
 QKH  O45   C16  O56   111.73  3.000
 QKH  H16   C16  C26   110.48  3.000
 QKH  O56   C16  C26   110.15  3.000
 QKH  O45   C16  C26   108.45  3.000
 QKH  C45   O45  C16   119.59  3.000
 QKH  H45   C45  C55   109.20  3.000
 QKH  H45   C45  C35   108.45  3.000
 QKH  C55   C45  C35   110.21  3.000
 QKH  H45   C45  O45   110.54  3.000
 QKH  C35   C45  O45   107.09  3.000
 QKH  C55   C45  O45   111.30  3.000
 QKH  H35   C35  C25   109.13  3.000
 QKH  H35   C35  O35   110.87  3.000
 QKH  C25   C35  O35   108.30  3.000
 QKH  H35   C35  C45   108.09  3.000
 QKH  O35   C35  C45   111.73  3.000
 QKH  C25   C35  C45   108.68  3.000
 QKH  HO35  O35  C35   108.32  3.000
 QKH  H25   C25  C15   107.48  3.000
 QKH  H25   C25  O25   110.10  3.000
 QKH  C15   C25  O25   111.27  3.000
 QKH  H25   C25  C35   108.23  3.000
 QKH  O25   C25  C35   109.47  3.000
 QKH  C15   C25  C35   110.22  3.000
 QKH  C79   O25  C25   114.04  3.000
 QKH  H793  C79  H792  108.27  3.000
 QKH  H793  C79  H791  108.27  3.000
 QKH  H792  C79  H791  108.63  3.000
 QKH  H793  C79  O25   112.78  3.000
 QKH  H792  C79  O25   107.54  3.000
 QKH  H791  C79  O25   111.22  3.000
 QKH  H55   C55  O55   110.30  3.000
 QKH  H55   C55  C65   106.35  3.000
 QKH  O55   C55  C65   107.88  3.000
 QKH  H55   C55  C45   109.16  3.000
 QKH  C65   C55  C45   114.45  3.000
 QKH  O55   C55  C45   108.67  3.000
 QKH  H652  C65  H651  106.33  3.000
 QKH  H652  C65  O65   111.24  3.000
 QKH  H651  C65  O65   111.28  3.000
 QKH  H652  C65  C55   108.76  3.000
 QKH  H651  C65  C55   108.57  3.000
 QKH  O65   C65  C55   110.52  3.000
 QKH  C78   O65  C65   112.33  3.000
 QKH  H783  C78  H782  107.94  3.000
 QKH  H783  C78  H781  108.55  3.000
 QKH  H782  C78  H781  108.44  3.000
 QKH  H783  C78  O65   111.71  3.000
 QKH  H782  C78  O65   112.03  3.000
 QKH  H781  C78  O65   108.07  3.000
 QKH  C15   O55  C55   114.90  3.000
 QKH  H15   C15  O44   110.74  3.000
 QKH  H15   C15  O55   105.62  3.000
 QKH  O44   C15  O55   111.27  3.000
 QKH  H15   C15  C25   110.50  3.000
 QKH  O44   C15  C25   108.70  3.000
 QKH  O55   C15  C25   110.00  3.000
 QKH  C44   O44  C15   120.48  3.000
 QKH  H44   C44  C54   109.13  3.000
 QKH  H44   C44  C34   108.46  3.000
 QKH  C54   C44  C34   111.84  3.000
 QKH  H44   C44  O44   110.54  3.000
 QKH  C34   C44  O44   106.48  3.000
 QKH  C54   C44  O44   110.35  3.000
 QKH  H34   C34  C24   109.09  3.000
 QKH  H34   C34  O34   110.97  3.000
 QKH  C24   C34  O34   108.27  3.000
 QKH  H34   C34  C44   107.63  3.000
 QKH  O34   C34  C44   111.64  3.000
 QKH  C24   C34  C44   109.20  3.000
 QKH  HO34  O34  C34   108.49  3.000
 QKH  H24   C24  C14   107.36  3.000
 QKH  H24   C24  O24   110.24  3.000
 QKH  C14   C24  O24   111.10  3.000
 QKH  H24   C24  C34   108.37  3.000
 QKH  O24   C24  C34   109.80  3.000
 QKH  C14   C24  C34   109.90  3.000
 QKH  C80   O24  C24   113.90  3.000
 QKH  H803  C80  H802  108.32  3.000
 QKH  H803  C80  H801  108.62  3.000
 QKH  H802  C80  H801  108.29  3.000
 QKH  H803  C80  O24   111.26  3.000
 QKH  H802  C80  O24   112.72  3.000
 QKH  H801  C80  O24   107.53  3.000
 QKH  H54   C54  O54   110.33  3.000
 QKH  H54   C54  C64   108.86  3.000
 QKH  O54   C54  C64   106.46  3.000
 QKH  H54   C54  C44   108.70  3.000
 QKH  C64   C54  C44   112.21  3.000
 QKH  O54   C54  C44   110.26  3.000
 QKH  H642  C64  H641  107.30  3.000
 QKH  H642  C64  O64   106.64  3.000
 QKH  H641  C64  O64   111.79  3.000
 QKH  H642  C64  C54   108.71  3.000
 QKH  H641  C64  C54   109.20  3.000
 QKH  O64   C64  C54   112.97  3.000
 QKH  HO64  O64  C64   108.67  3.000
 QKH  C14   O54  C54   115.53  3.000
 QKH  H14   C14  O43   110.92  3.000
 QKH  H14   C14  O54   105.22  3.000
 QKH  O43   C14  O54   111.89  3.000
 QKH  H14   C14  C24   110.23  3.000
 QKH  O43   C14  C24   108.85  3.000
 QKH  O54   C14  C24   109.70  3.000
 QKH  C43   O43  C14   119.17  3.000
 QKH  H43   C43  C53   108.95  3.000
 QKH  H43   C43  C33   108.18  3.000
 QKH  C53   C43  C33   110.33  3.000
 QKH  H43   C43  O43   110.36  3.000
 QKH  C33   C43  O43   107.87  3.000
 QKH  C53   C43  O43   111.12  3.000
 QKH  H33   C33  C23   109.14  3.000
 QKH  H33   C33  O33   110.64  3.000
 QKH  C23   C33  O33   108.55  3.000
 QKH  H33   C33  C43   108.18  3.000
 QKH  O33   C33  C43   111.48  3.000
 QKH  C23   C33  C43   108.81  3.000
 QKH  HO33  O33  C33   107.99  3.000
 QKH  H23   C23  C13   107.03  3.000
 QKH  H23   C23  O23   106.40  3.000
 QKH  C13   C23  O23   111.84  3.000
 QKH  H23   C23  C33   107.89  3.000
 QKH  O23   C23  C33   113.65  3.000
 QKH  C13   C23  C33   109.69  3.000
 QKH  HO23  O23  C23   109.95  3.000
 QKH  H53   C53  O53   110.19  3.000
 QKH  H53   C53  C63   106.21  3.000
 QKH  O53   C53  C63   107.79  3.000
 QKH  H53   C53  C43   109.43  3.000
 QKH  O53   C53  C43   108.11  3.000
 QKH  C63   C53  C43   115.06  3.000
 QKH  H632  C63  H631  105.96  3.000
 QKH  H632  C63  O63   107.82  3.000
 QKH  H631  C63  O63   111.83  3.000
 QKH  H632  C63  C53   107.43  3.000
 QKH  H631  C63  C53   108.80  3.000
 QKH  O63   C63  C53   114.56  3.000
 QKH  HO63  O63  C63   108.24  3.000
 QKH  C13   O53  C53   115.19  3.000
 QKH  H13   C13  O42   110.56  3.000
 QKH  H13   C13  O53   106.16  3.000
 QKH  O42   C13  O53   110.82  3.000
 QKH  H13   C13  C23   109.83  3.000
 QKH  O42   C13  C23   108.53  3.000
 QKH  O53   C13  C23   110.95  3.000
 QKH  C42   O42  C13   120.60  3.000
 QKH  H42   C42  C52   109.55  3.000
 QKH  H42   C42  C32   109.01  3.000
 QKH  C52   C42  C32   110.50  3.000
 QKH  H42   C42  O42   110.62  3.000
 QKH  C32   C42  O42   106.87  3.000
 QKH  C52   C42  O42   110.25  3.000
 QKH  H32   C32  C22   108.93  3.000
 QKH  H32   C32  O32   110.45  3.000
 QKH  C22   C32  O32   111.39  3.000
 QKH  H32   C32  C42   108.35  3.000
 QKH  C22   C32  C42   109.98  3.000
 QKH  O32   C32  C42   107.69  3.000
 QKH  HO32  O32  C32   108.91  3.000
 QKH  H22   C22  C12   106.23  3.000
 QKH  H22   C22  O22   111.11  3.000
 QKH  C12   C22  O22   113.03  3.000
 QKH  H22   C22  C32   108.45  3.000
 QKH  O22   C22  C32   107.66  3.000
 QKH  C12   C22  C32   110.30  3.000
 QKH  HO22  O22  C22   109.09  3.000
 QKH  H52   C52  O52   110.40  3.000
 QKH  H52   C52  C62   109.06  3.000
 QKH  O52   C52  C62   106.48  3.000
 QKH  H52   C52  C42   107.95  3.000
 QKH  O52   C52  C42   111.23  3.000
 QKH  C62   C52  C42   111.72  3.000
 QKH  H622  C62  H621  107.37  3.000
 QKH  H622  C62  O62   106.31  3.000
 QKH  H621  C62  O62   111.74  3.000
 QKH  H622  C62  C52   108.87  3.000
 QKH  H621  C62  C52   108.82  3.000
 QKH  O62   C62  C52   113.50  3.000
 QKH  HO62  O62  C62   109.00  3.000
 QKH  C12   O52  C52   116.54  3.000
 QKH  H12   C12  O41   110.90  3.000
 QKH  H12   C12  O52   104.76  3.000
 QKH  O41   C12  O52   112.24  3.000
 QKH  H12   C12  C22   109.42  3.000
 QKH  O41   C12  C22   110.17  3.000
 QKH  O52   C12  C22   109.20  3.000
 QKH  C41   O41  C12   117.94  3.000
 QKH  H41   C41  C31   107.96  3.000
 QKH  H41   C41  C51   108.54  3.000
 QKH  C31   C41  C51   111.16  3.000
 QKH  H41   C41  O41   110.57  3.000
 QKH  C31   C41  O41   108.94  3.000
 QKH  C51   C41  O41   109.65  3.000
 QKH  H51   C51  O51   110.27  3.000
 QKH  H51   C51  C61   106.54  3.000
 QKH  O51   C51  C61   107.31  3.000
 QKH  H51   C51  C41   109.13  3.000
 QKH  O51   C51  C41   109.51  3.000
 QKH  C61   C51  C41   114.02  3.000
 QKH  H612  C61  H611  106.20  3.000
 QKH  H612  C61  O61   107.41  3.000
 QKH  H611  C61  O61   111.97  3.000
 QKH  H612  C61  C51   107.67  3.000
 QKH  H611  C61  C51   108.90  3.000
 QKH  O61   C61  C51   114.28  3.000
 QKH  HO61  O61  C61   108.02  3.000
 QKH  C11   O51  C51   114.78  3.000
 QKH  H11   C11  C21   109.96  3.000
 QKH  H11   C11  O51   105.89  3.000
 QKH  C21   C11  O51   109.09  3.000
 QKH  H11   C11  O47   110.88  3.000
 QKH  C21   C11  O47   110.04  3.000
 QKH  O51   C11  O47   110.89  3.000
 QKH  H31   C31  C21   109.26  3.000
 QKH  H31   C31  O31   110.49  3.000
 QKH  C21   C31  O31   111.02  3.000
 QKH  H31   C31  C41   108.32  3.000
 QKH  C21   C31  C41   109.63  3.000
 QKH  O31   C31  C41   108.07  3.000
 QKH  C84   O31  C31   115.04  3.000
 QKH  H843  C84  H842  108.17  3.000
 QKH  H843  C84  H841  108.49  3.000
 QKH  H842  C84  H841  108.28  3.000
 QKH  H843  C84  O31   111.76  3.000
 QKH  H842  C84  O31   107.41  3.000
 QKH  H841  C84  O31   112.59  3.000
 QKH  H21   C21  O21   111.09  3.000
 QKH  H21   C21  C31   107.71  3.000
 QKH  O21   C21  C31   109.10  3.000
 QKH  H21   C21  C11   106.34  3.000
 QKH  O21   C21  C11   112.34  3.000
 QKH  C31   C21  C11   110.14  3.000
 QKH  HO21  O21  C21   108.73  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
 QKH  Var_01  H821  C82  O27  C27    62.38  30.0  3
 QKH  Var_02  H811  C81  O37  C37  -177.21  30.0  3
 QKH  Var_03  H831  C83  O26  C26    57.72  30.0  3
 QKH  Var_04  H791  C79  O25  C25    62.75  30.0  3
 QKH  Var_05  H801  C80  O24  C24  -179.21  30.0  3
 QKH  Var_06  H841  C84  O31  C31    66.95  30.0  3
 QKH  Var_07  H781  C78  O65  C65   177.95  30.0  3
 QKH  Var_08  H651  C65  O65  C78   -54.21  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
 QKH  chir_01  C57  C67  C47  O57  positiv
 QKH  chir_02  C47  O47  C37  C57  negativ
 QKH  chir_03  C17  O46  O57  C27  negativ
 QKH  chir_04  C27  O27  C37  C17  positiv
 QKH  chir_05  C37  O37  C47  C27  negativ
 QKH  chir_06  C46  O46  C36  C56  negativ
 QKH  chir_07  C36  O36  C46  C26  negativ
 QKH  chir_08  C26  O26  C36  C16  positiv
 QKH  chir_09  C56  O56  C46  C66  negativ
 QKH  chir_10  C16  O56  O45  C26  positiv
 QKH  chir_11  C45  O45  C35  C55  negativ
 QKH  chir_12  C35  O35  C45  C25  negativ
 QKH  chir_13  C25  O25  C35  C15  positiv
 QKH  chir_14  C55  O55  C45  C65  negativ
 QKH  chir_15  C15  O55  O44  C25  positiv
 QKH  chir_16  C44  O44  C34  C54  negativ
 QKH  chir_17  C34  O34  C44  C24  negativ
 QKH  chir_18  C24  O24  C34  C14  positiv
 QKH  chir_19  C54  O54  C44  C64  negativ
 QKH  chir_20  C14  O54  O43  C24  positiv
 QKH  chir_21  C43  O43  C33  C53  negativ
 QKH  chir_22  C33  O33  C23  C43  positiv
 QKH  chir_23  C23  O23  C13  C33  negativ
 QKH  chir_24  C53  O53  C43  C63  negativ
 QKH  chir_25  C13  O53  O42  C23  positiv
 QKH  chir_26  C42  O42  C32  C52  negativ
 QKH  chir_27  C32  O32  C22  C42  positiv
 QKH  chir_28  C22  O22  C12  C32  negativ
 QKH  chir_29  C52  O52  C42  C62  negativ
 QKH  chir_30  C12  O41  O52  C22  negativ
 QKH  chir_31  C41  O41  C31  C51  negativ
 QKH  chir_32  C51  O51  C41  C61  negativ
 QKH  chir_33  C11  O51  O47  C21  positiv
 QKH  chir_34  C31  O31  C21  C41  positiv
 QKH  chir_35  C21  O21  C11  C31  negativ

