# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 13:40:18 2020
#   Inital geometry file: a 313 line input string
#   Ligand name: 6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 C6N  C6N  '6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  153  69  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C6N
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
 C6N  O01  O  OH1   0  -0.661    4.5099   2.5199   1.1628
 C6N  C02  C  CH2   0  -0.192    5.3718   1.7974   0.3120
 C6N  C03  C  CH1   0  -0.009    5.1222   0.3207   0.5188
 C6N  O04  O  O2    0  -0.482    3.8457   0.0246  -0.0027
 C6N  C05  C  CH1   0   0.020    6.1630  -0.5679  -0.1788
 C6N  O06  O  O2    0  -0.517    7.4337  -0.4231   0.4148
 C6N  C07  C  CH1   0   0.217    8.4885   0.1454  -0.3077
 C6N  C08  C  CH1   0  -0.006    9.7165  -0.7524  -0.1472
 C6N  O09  O  OH1   0  -0.689    9.5056  -2.0537  -0.6258
 C6N  C10  C  CH1   0  -0.013   10.1740  -0.7350   1.3092
 C6N  O11  O  OH1   0  -0.677   11.3813  -1.4410   1.4842
 C6N  C12  C  CH1   0   0.036   10.4205   0.7022   1.7527
 C6N  O13  O  OH1   0  -0.673   10.7202   0.7803   3.1251
 C6N  C14  C  CH1   0  -0.014    9.1731   1.5477   1.4938
 C6N  C15  C  CH2   0  -0.160    9.4146   3.0177   1.7649
 C6N  O16  O  OH1   0  -0.660    8.2015   3.7130   1.6022
 C6N  O17  O  O2    0  -0.496    8.7799   1.4348   0.1329
 C6N  C18  C  CH1   0   0.010    5.7669  -2.0328  -0.0218
 C6N  O19  O  OH1   0  -0.669    6.6790  -2.8108  -0.7629
 C6N  C20  C  CH1   0  -0.026    4.3310  -2.2682  -0.4671
 C6N  O21  O  OH1   0  -0.668    4.0099  -3.6030  -0.1701
 C6N  C22  C  CH1   0   0.300    3.4213  -1.2864   0.2635
 C6N  O23  O  O2    0  -0.498    2.1465  -1.4446  -0.2247
 C6N  C24  C  CH2   0  -0.139    1.1138  -0.8045   0.5051
 C6N  C25  C  CT    0  -0.184    0.0728  -0.2262  -0.4586
 C6N  C26  C  CH2   0  -0.388   -0.4593  -1.3125  -1.4149
 C6N  C27  C  CH2   0  -0.441   -1.1234  -2.5224  -0.7684
 C6N  C28  C  CH2   0  -0.412   -1.7379  -3.4807  -1.7834
 C6N  C29  C  CH2   0  -0.411   -2.5215  -4.5929  -1.0935
 C6N  C30  C  CH1   0  -0.222   -3.3455  -5.4888  -2.0151
 C6N  C31  C  CH2   0  -0.420   -2.4783  -6.3390  -2.9442
 C6N  C32  C  CH2   0  -0.429   -3.3151  -7.2654  -3.8228
 C6N  C33  C  CH2   0  -0.429   -4.2346  -8.1491  -2.9860
 C6N  C34  C  CH2   0  -0.431   -5.1152  -7.3076  -2.0680
 C6N  C35  C  CH2   0  -0.413   -4.2745  -6.3837  -1.1938
 C6N  C36  C  CH2   0  -0.147   -1.0538   0.3110   0.4225
 C6N  O37  O  O2    0  -0.498   -2.0435   0.9139  -0.3923
 C6N  C38  C  CH1   0   0.300   -3.3081   0.9550   0.1439
 C6N  C39  C  CH1   0  -0.027   -4.1231   1.9851  -0.6289
 C6N  O40  O  OH1   0  -0.667   -3.6175   3.2849  -0.4576
 C6N  C41  C  CH1   0   0.011   -5.5490   1.9698  -0.1019
 C6N  O42  O  OH1   0  -0.670   -6.3964   2.8051  -0.8574
 C6N  C43  C  CH1   0   0.018   -6.1320   0.5601  -0.1338
 C6N  O44  O  O2    0  -0.516   -7.3775   0.6188   0.5240
 C6N  C45  C  CH1   0   0.217   -8.5304   0.1391  -0.1078
 C6N  C46  C  CH1   0  -0.006   -9.6225   1.2036   0.0086
 C6N  O47  O  OH1   0  -0.690   -9.2638   2.4203  -0.5901
 C6N  C48  C  CH1   0  -0.011  -10.0233   1.3707   1.4722
 C6N  O49  O  OH1   0  -0.677  -11.1177   2.2474   1.6123
 C6N  C50  C  CH1   0   0.033  -10.4410   0.0205   2.0434
 C6N  O51  O  OH1   0  -0.673  -10.7011   0.0941   3.4240
 C6N  C52  C  CH1   0  -0.013   -9.3186  -0.9973   1.8322
 C6N  C53  C  CH2   0  -0.161   -9.7292  -2.3936   2.2483
 C6N  O54  O  OH1   0  -0.661   -8.6201  -3.2513   2.1213
 C6N  O55  O  O2    0  -0.495   -8.9660  -1.0573   0.4573
 C6N  C56  C  CH1   0  -0.010   -5.1779  -0.4153   0.5730
 C6N  C57  C  CH2   0  -0.181   -5.6176  -1.8565   0.4362
 C6N  O58  O  OH1   0  -0.662   -4.7887  -2.6632   1.2432
 C6N  O59  O  O2    0  -0.480   -3.8966  -0.3106  -0.0072
 C6N  C60  C  CH2   0  -0.391    0.6970   0.8994  -1.3069
 C6N  C61  C  CH2   0  -0.431    1.0600   2.1864  -0.5731
 C6N  C62  C  CH2   0  -0.414    1.8944   3.1256  -1.4346
 C6N  C63  C  CH2   0  -0.403    2.1469   4.4677  -0.7581
 C6N  C64  C  CH1   0  -0.220    2.9970   5.4533  -1.5573
 C6N  C65  C  CH2   0  -0.420    4.4106   4.9330  -1.8224
 C6N  C66  C  CH2   0  -0.425    5.2678   5.9422  -2.5798
 C6N  C67  C  CH2   0  -0.427    5.3223   7.2838  -1.8585
 C6N  C68  C  CH2   0  -0.431    3.9179   7.8198  -1.6026
 C6N  C69  C  CH2   0  -0.412    3.0670   6.8054  -0.8457
 C6N  H1   H  HOH1  0   0.450    4.7484   3.4486   1.1070
 C6N  H2   H  HCH2  0   0.197    5.1982   2.0399  -0.7458
 C6N  H3   H  HCH2  0   0.246    6.4161   2.0249   0.5314
 C6N  H4   H  HCH1  0   0.223    5.1583   0.1025   1.5995
 C6N  H5   H  HCH1  0   0.239    6.1999  -0.3072  -1.2471
 C6N  H6   H  HCH1  0   0.254    8.2243   0.2413  -1.3673
 C6N  H7   H  HCH1  0   0.235   10.5153  -0.3179  -0.7601
 C6N  H8   H  HOH1  0   0.447    8.5975  -2.3341  -0.4294
 C6N  H9   H  HCH1  0   0.213    9.3823  -1.1638   1.9421
 C6N  H10  H  HOH1  0   0.454   11.2165  -2.3707   1.2964
 C6N  H11  H  HCH1  0   0.209   11.2466   1.1081   1.1455
 C6N  H12  H  HOH1  0   0.454   11.4733   0.2057   3.2975
 C6N  H13  H  HCH1  0   0.229    8.3667   1.1980   2.1537
 C6N  H14  H  HCH2  0   0.210    9.8065   3.1221   2.7824
 C6N  H15  H  HCH2  0   0.196   10.1930   3.3848   1.0813
 C6N  H16  H  HOH1  0   0.456    8.3661   4.6452   1.7692
 C6N  H17  H  HCH1  0   0.227    5.8346  -2.2803   1.0497
 C6N  H18  H  HOH1  0   0.465    6.5267  -3.7404  -0.5610
 C6N  H19  H  HCH1  0   0.224    4.2523  -2.0636  -1.5459
 C6N  H20  H  HOH1  0   0.455    3.1432  -3.7974  -0.5414
 C6N  H21  H  HCH1  0   0.190    3.4691  -1.4756   1.3531
 C6N  H22  H  HCH2  0   0.223    0.6463  -1.5323   1.1792
 C6N  H23  H  HCH2  0   0.233    1.5201  -0.0040   1.1300
 C6N  H24  H  HCH2  0   0.217   -1.1785  -0.8376  -2.0877
 C6N  H25  H  HCH2  0   0.219    0.3677  -1.6459  -2.0481
 C6N  H26  H  HCH2  0   0.206   -0.4048  -3.0726  -0.1522
 C6N  H27  H  HCH2  0   0.232   -1.9268  -2.2011  -0.1010
 C6N  H28  H  HCH2  0   0.201   -2.4170  -2.9223  -2.4380
 C6N  H29  H  HCH2  0   0.208   -0.9601  -3.8985  -2.4303
 C6N  H30  H  HCH2  0   0.198   -1.8371  -5.2155  -0.5033
 C6N  H31  H  HCH2  0   0.219   -3.1992  -4.1225  -0.3732
 C6N  H32  H  HCH1  0   0.197   -3.9750  -4.8397  -2.6413
 C6N  H33  H  HCH2  0   0.227   -1.8542  -5.6960  -3.5704
 C6N  H34  H  HCH2  0   0.200   -1.7907  -6.9390  -2.3342
 C6N  H35  H  HCH2  0   0.206   -3.9205  -6.6631  -4.5096
 C6N  H36  H  HCH2  0   0.223   -2.6623  -7.8811  -4.4467
 C6N  H37  H  HCH2  0   0.224   -4.8515  -8.7763  -3.6345
 C6N  H38  H  HCH2  0   0.206   -3.6280  -8.8314  -2.3798
 C6N  H39  H  HCH2  0   0.206   -5.8008  -6.7067  -2.6761
 C6N  H40  H  HCH2  0   0.223   -5.7395  -7.9524  -1.4443
 C6N  H41  H  HCH2  0   0.202   -3.6702  -6.9866  -0.5040
 C6N  H42  H  HCH2  0   0.215   -4.9240  -5.7610  -0.5702
 C6N  H43  H  HCH2  0   0.233   -1.4824  -0.5042   1.0130
 C6N  H44  H  HCH2  0   0.225   -0.6650   1.0490   1.1351
 C6N  H45  H  HCH1  0   0.187   -3.2861   1.2303   1.2158
 C6N  H46  H  HCH1  0   0.225   -4.1282   1.6915  -1.6896
 C6N  H47  H  HOH1  0   0.453   -2.7680   3.3380  -0.9070
 C6N  H48  H  HCH1  0   0.228   -5.5270   2.2953   0.9500
 C6N  H49  H  HOH1  0   0.465   -6.1196   3.7194  -0.7330
 C6N  H50  H  HCH1  0   0.239   -6.2590   0.2410  -1.1791
 C6N  H51  H  HCH1  0   0.253   -8.3306  -0.0805  -1.1632
 C6N  H52  H  HCH1  0   0.235  -10.4947   0.8285  -0.5406
 C6N  H53  H  HOH1  0   0.449   -8.3184   2.5926  -0.4511
 C6N  H54  H  HCH1  0   0.212   -9.1594   1.7373   2.0474
 C6N  H55  H  HOH1  0   0.453  -10.8425   3.1190   1.3097
 C6N  H56  H  HCH1  0   0.210  -11.3315  -0.3228   1.4914
 C6N  H57  H  HOH1  0   0.455  -11.4052   0.7358   3.5632
 C6N  H58  H  HCH1  0   0.228   -8.4516  -0.6930   2.4346
 C6N  H59  H  HCH2  0   0.212  -10.0908  -2.3510   3.2808
 C6N  H60  H  HCH2  0   0.194  -10.5740  -2.7195   1.6249
 C6N  H61  H  HOH1  0   0.455   -8.8709  -4.1126   2.4669
 C6N  H62  H  HCH1  0   0.224   -5.1389  -0.1459   1.6418
 C6N  H63  H  HCH2  0   0.243   -6.6637  -1.9479   0.7345
 C6N  H64  H  HCH2  0   0.194   -5.5537  -2.1405  -0.6236
 C6N  H65  H  HOH1  0   0.452   -5.1677  -3.5459   1.2657
 C6N  H66  H  HCH2  0   0.222    1.5944   0.5022  -1.7897
 C6N  H67  H  HCH2  0   0.216    0.0112   1.1452  -2.1234
 C6N  H68  H  HCH2  0   0.203    0.1491   2.7040  -0.2547
 C6N  H69  H  HCH2  0   0.223    1.6315   1.9670   0.3330
 C6N  H70  H  HCH2  0   0.218    2.8426   2.6297  -1.6609
 C6N  H71  H  HCH2  0   0.199    1.3963   3.2939  -2.3967
 C6N  H72  H  HCH2  0   0.208    1.1816   4.9376  -0.5358
 C6N  H73  H  HCH2  0   0.198    2.6222   4.2914   0.2134
 C6N  H74  H  HCH1  0   0.199    2.5117   5.6127  -2.5311
 C6N  H75  H  HCH2  0   0.186    4.8888   4.7054  -0.8606
 C6N  H76  H  HCH2  0   0.227    4.3756   3.9922  -2.3774
 C6N  H77  H  HCH2  0   0.224    6.2756   5.5437  -2.7223
 C6N  H78  H  HCH2  0   0.207    4.8493   6.0895  -3.5818
 C6N  H79  H  HCH2  0   0.205    5.8439   7.1605  -0.9027
 C6N  H80  H  HCH2  0   0.223    5.9049   8.0040  -2.4387
 C6N  H81  H  HCH2  0   0.222    3.9655   8.7605  -1.0479
 C6N  H82  H  HCH2  0   0.207    3.4392   8.0491  -2.5610
 C6N  H83  H  HCH2  0   0.220    2.0565   7.1977  -0.6964
 C6N  H84  H  HCH2  0   0.199    3.4887   6.6563   0.1566

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
 C6N  C66  C67  single  1.524  0.020  1.524
 C6N  C66  C65  single  1.525  0.020  1.525
 C6N  C67  C68  single  1.525  0.020  1.525
 C6N  C65  C64  single  1.529  0.020  1.529
 C6N  C68  C69  single  1.525  0.020  1.525
 C6N  C64  C69  single  1.530  0.020  1.530
 C6N  C64  C63  single  1.527  0.020  1.527
 C6N  C63  C62  single  1.524  0.020  1.524
 C6N  C62  C61  single  1.523  0.020  1.523
 C6N  C61  C60  single  1.525  0.020  1.525
 C6N  O19  C18  single  1.409  0.020  1.409
 C6N  O01  C02  single  1.410  0.020  1.410
 C6N  C05  O06  single  1.410  0.020  1.410
 C6N  C05  C18  single  1.526  0.020  1.526
 C6N  C05  C03  single  1.536  0.020  1.536
 C6N  C20  O21  single  1.405  0.020  1.405
 C6N  C20  C18  single  1.522  0.020  1.522
 C6N  C20  C22  single  1.525  0.020  1.525
 C6N  O06  C07  single  1.399  0.020  1.399
 C6N  C60  C25  single  1.542  0.020  1.542
 C6N  C02  C03  single  1.512  0.020  1.512
 C6N  O09  C08  single  1.402  0.020  1.402
 C6N  C32  C33  single  1.525  0.020  1.525
 C6N  C32  C31  single  1.527  0.020  1.527
 C6N  O23  C22  single  1.374  0.020  1.374
 C6N  O23  C24  single  1.417  0.020  1.417
 C6N  C03  O04  single  1.410  0.020  1.410
 C6N  O04  C22  single  1.403  0.020  1.403
 C6N  C33  C34  single  1.525  0.020  1.525
 C6N  C34  C35  single  1.525  0.020  1.525
 C6N  C08  C07  single  1.530  0.020  1.530
 C6N  C08  C10  single  1.527  0.020  1.527
 C6N  C07  O17  single  1.393  0.020  1.393
 C6N  C31  C30  single  1.529  0.020  1.529
 C6N  C30  C35  single  1.529  0.020  1.529
 C6N  C30  C29  single  1.527  0.020  1.527
 C6N  C28  C27  single  1.525  0.020  1.525
 C6N  C28  C29  single  1.525  0.020  1.525
 C6N  C25  C24  single  1.532  0.020  1.532
 C6N  C25  C36  single  1.528  0.020  1.528
 C6N  C25  C26  single  1.542  0.020  1.542
 C6N  O59  C38  single  1.404  0.020  1.404
 C6N  O59  C56  single  1.410  0.020  1.410
 C6N  O17  C14  single  1.421  0.020  1.421
 C6N  O37  C38  single  1.374  0.020  1.374
 C6N  O37  C36  single  1.417  0.020  1.417
 C6N  C27  C26  single  1.524  0.020  1.524
 C6N  C38  C39  single  1.524  0.020  1.524
 C6N  C56  C57  single  1.513  0.020  1.513
 C6N  C56  C43  single  1.537  0.020  1.537
 C6N  C10  O11  single  1.410  0.020  1.410
 C6N  C10  C12  single  1.524  0.020  1.524
 C6N  O51  C50  single  1.407  0.020  1.407
 C6N  C14  C12  single  1.529  0.020  1.529
 C6N  C14  C15  single  1.514  0.020  1.514
 C6N  O58  C57  single  1.410  0.020  1.410
 C6N  C12  O13  single  1.407  0.020  1.407
 C6N  C15  O16  single  1.408  0.020  1.408
 C6N  O44  C43  single  1.410  0.020  1.410
 C6N  O44  C45  single  1.399  0.020  1.399
 C6N  C41  C39  single  1.520  0.020  1.520
 C6N  C41  C43  single  1.526  0.020  1.526
 C6N  C41  O42  single  1.409  0.020  1.409
 C6N  C39  O40  single  1.405  0.020  1.405
 C6N  C50  C48  single  1.524  0.020  1.524
 C6N  C50  C52  single  1.530  0.020  1.530
 C6N  C48  C46  single  1.527  0.020  1.527
 C6N  C48  O49  single  1.409  0.020  1.409
 C6N  C52  O55  single  1.421  0.020  1.421
 C6N  C52  C53  single  1.514  0.020  1.514
 C6N  O47  C46  single  1.403  0.020  1.403
 C6N  C45  O55  single  1.393  0.020  1.393
 C6N  C45  C46  single  1.530  0.020  1.530
 C6N  O54  C53  single  1.408  0.020  1.408
 C6N  O01  H1   single  0.850  0.020  0.980
 C6N  C02  H2   single  0.970  0.020  1.090
 C6N  C02  H3   single  0.970  0.020  1.090
 C6N  C03  H4   single  0.970  0.020  1.090
 C6N  C05  H5   single  0.970  0.020  1.090
 C6N  C07  H6   single  0.970  0.020  1.090
 C6N  C08  H7   single  0.970  0.020  1.090
 C6N  O09  H8   single  0.850  0.020  0.980
 C6N  C10  H9   single  0.970  0.020  1.090
 C6N  O11  H10  single  0.850  0.020  0.980
 C6N  C12  H11  single  0.970  0.020  1.090
 C6N  O13  H12  single  0.850  0.020  0.980
 C6N  C14  H13  single  0.970  0.020  1.090
 C6N  C15  H14  single  0.970  0.020  1.090
 C6N  C15  H15  single  0.970  0.020  1.090
 C6N  O16  H16  single  0.850  0.020  0.980
 C6N  C18  H17  single  0.970  0.020  1.090
 C6N  O19  H18  single  0.850  0.020  0.980
 C6N  C20  H19  single  0.970  0.020  1.090
 C6N  O21  H20  single  0.850  0.020  0.980
 C6N  C22  H21  single  0.970  0.020  1.090
 C6N  C24  H22  single  0.970  0.020  1.090
 C6N  C24  H23  single  0.970  0.020  1.090
 C6N  C26  H24  single  0.970  0.020  1.090
 C6N  C26  H25  single  0.970  0.020  1.090
 C6N  C27  H26  single  0.970  0.020  1.090
 C6N  C27  H27  single  0.970  0.020  1.090
 C6N  C28  H28  single  0.970  0.020  1.090
 C6N  C28  H29  single  0.970  0.020  1.090
 C6N  C29  H30  single  0.970  0.020  1.090
 C6N  C29  H31  single  0.970  0.020  1.090
 C6N  C30  H32  single  0.970  0.020  1.090
 C6N  C31  H33  single  0.970  0.020  1.090
 C6N  C31  H34  single  0.970  0.020  1.090
 C6N  C32  H35  single  0.970  0.020  1.090
 C6N  C32  H36  single  0.970  0.020  1.090
 C6N  C33  H37  single  0.970  0.020  1.090
 C6N  C33  H38  single  0.970  0.020  1.090
 C6N  C34  H39  single  0.970  0.020  1.090
 C6N  C34  H40  single  0.970  0.020  1.090
 C6N  C35  H41  single  0.970  0.020  1.090
 C6N  C35  H42  single  0.970  0.020  1.090
 C6N  C36  H43  single  0.970  0.020  1.090
 C6N  C36  H44  single  0.970  0.020  1.090
 C6N  C38  H45  single  0.970  0.020  1.090
 C6N  C39  H46  single  0.970  0.020  1.090
 C6N  O40  H47  single  0.850  0.020  0.980
 C6N  C41  H48  single  0.970  0.020  1.090
 C6N  O42  H49  single  0.850  0.020  0.980
 C6N  C43  H50  single  0.970  0.020  1.090
 C6N  C45  H51  single  0.970  0.020  1.090
 C6N  C46  H52  single  0.970  0.020  1.090
 C6N  O47  H53  single  0.850  0.020  0.980
 C6N  C48  H54  single  0.970  0.020  1.090
 C6N  O49  H55  single  0.850  0.020  0.980
 C6N  C50  H56  single  0.970  0.020  1.090
 C6N  O51  H57  single  0.850  0.020  0.980
 C6N  C52  H58  single  0.970  0.020  1.090
 C6N  C53  H59  single  0.970  0.020  1.090
 C6N  C53  H60  single  0.970  0.020  1.090
 C6N  O54  H61  single  0.850  0.020  0.980
 C6N  C56  H62  single  0.970  0.020  1.090
 C6N  C57  H63  single  0.970  0.020  1.090
 C6N  C57  H64  single  0.970  0.020  1.090
 C6N  O58  H65  single  0.850  0.020  0.980
 C6N  C60  H66  single  0.970  0.020  1.090
 C6N  C60  H67  single  0.970  0.020  1.090
 C6N  C61  H68  single  0.970  0.020  1.090
 C6N  C61  H69  single  0.970  0.020  1.090
 C6N  C62  H70  single  0.970  0.020  1.090
 C6N  C62  H71  single  0.970  0.020  1.090
 C6N  C63  H72  single  0.970  0.020  1.090
 C6N  C63  H73  single  0.970  0.020  1.090
 C6N  C64  H74  single  0.970  0.020  1.090
 C6N  C65  H75  single  0.970  0.020  1.090
 C6N  C65  H76  single  0.970  0.020  1.090
 C6N  C66  H77  single  0.970  0.020  1.090
 C6N  C66  H78  single  0.970  0.020  1.090
 C6N  C67  H79  single  0.970  0.020  1.090
 C6N  C67  H80  single  0.970  0.020  1.090
 C6N  C68  H81  single  0.970  0.020  1.090
 C6N  C68  H82  single  0.970  0.020  1.090
 C6N  C69  H83  single  0.970  0.020  1.090
 C6N  C69  H84  single  0.970  0.020  1.090

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
 C6N  H1   O01  C02  107.97  3.000
 C6N  H3   C02  H2   107.38  3.000
 C6N  H3   C02  C03  109.52  3.000
 C6N  H2   C02  C03  108.73  3.000
 C6N  H3   C02  O01  110.90  3.000
 C6N  H2   C02  O01  111.79  3.000
 C6N  C03  C02  O01  108.48  3.000
 C6N  H4   C03  C05  107.96  3.000
 C6N  H4   C03  O04  110.51  3.000
 C6N  C05  C03  O04  108.90  3.000
 C6N  H4   C03  C02  108.77  3.000
 C6N  O04  C03  C02  107.69  3.000
 C6N  C05  C03  C02  113.02  3.000
 C6N  C22  O04  C03  113.55  3.000
 C6N  H5   C05  C18  109.64  3.000
 C6N  H5   C05  O06  110.75  3.000
 C6N  C18  C05  O06  106.81  3.000
 C6N  H5   C05  C03  109.06  3.000
 C6N  C18  C05  C03  109.44  3.000
 C6N  O06  C05  C03  111.10  3.000
 C6N  C07  O06  C05  120.25  3.000
 C6N  H6   C07  O17  105.96  3.000
 C6N  H6   C07  C08  110.26  3.000
 C6N  O17  C07  C08  110.01  3.000
 C6N  H6   C07  O06  110.67  3.000
 C6N  O17  C07  O06  111.73  3.000
 C6N  C08  C07  O06  108.22  3.000
 C6N  H7   C08  C10  108.09  3.000
 C6N  H7   C08  O09  106.65  3.000
 C6N  C10  C08  O09  112.41  3.000
 C6N  H7   C08  C07  107.07  3.000
 C6N  C10  C08  C07  109.51  3.000
 C6N  O09  C08  C07  112.83  3.000
 C6N  H8   O09  C08  109.87  3.000
 C6N  H9   C10  C12  108.45  3.000
 C6N  H9   C10  O11  110.47  3.000
 C6N  C12  C10  O11  107.32  3.000
 C6N  H9   C10  C08  109.18  3.000
 C6N  C12  C10  C08  109.68  3.000
 C6N  O11  C10  C08  111.68  3.000
 C6N  H10  O11  C10  108.23  3.000
 C6N  H11  C12  C14  108.32  3.000
 C6N  H11  C12  O13  110.93  3.000
 C6N  C14  C12  O13  107.95  3.000
 C6N  H11  C12  C10  107.94  3.000
 C6N  O13  C12  C10  111.76  3.000
 C6N  C14  C12  C10  109.89  3.000
 C6N  H12  O13  C12  107.94  3.000
 C6N  H13  C14  O17  110.29  3.000
 C6N  H13  C14  C15  108.57  3.000
 C6N  O17  C14  C15  107.02  3.000
 C6N  H13  C14  C12  108.72  3.000
 C6N  C15  C14  C12  112.11  3.000
 C6N  O17  C14  C12  110.12  3.000
 C6N  H15  C15  H14  107.01  3.000
 C6N  H15  C15  O16  111.93  3.000
 C6N  H14  C15  O16  111.63  3.000
 C6N  H15  C15  C14  109.02  3.000
 C6N  H14  C15  C14  108.42  3.000
 C6N  O16  C15  C14  108.75  3.000
 C6N  H16  O16  C15  108.15  3.000
 C6N  C14  O17  C07  115.73  3.000
 C6N  H17  C18  C20  107.92  3.000
 C6N  H17  C18  O19  110.34  3.000
 C6N  C20  C18  O19  111.80  3.000
 C6N  H17  C18  C05  107.45  3.000
 C6N  C20  C18  C05  111.31  3.000
 C6N  O19  C18  C05  107.93  3.000
 C6N  H18  O19  C18  108.67  3.000
 C6N  H19  C20  C22  107.89  3.000
 C6N  H19  C20  O21  111.56  3.000
 C6N  C22  C20  O21  111.97  3.000
 C6N  H19  C20  C18  109.00  3.000
 C6N  C22  C20  C18  108.85  3.000
 C6N  O21  C20  C18  107.51  3.000
 C6N  H20  O21  C20  108.43  3.000
 C6N  H21  C22  O23  111.71  3.000
 C6N  H21  C22  C20  109.62  3.000
 C6N  O23  C22  C20  108.01  3.000
 C6N  H21  C22  O04  109.47  3.000
 C6N  O23  C22  O04  108.70  3.000
 C6N  C20  C22  O04  109.28  3.000
 C6N  C24  O23  C22  116.17  3.000
 C6N  H23  C24  H22  107.03  3.000
 C6N  H23  C24  C25  109.61  3.000
 C6N  H22  C24  C25  110.34  3.000
 C6N  H23  C24  O23  110.74  3.000
 C6N  H22  C24  O23  109.11  3.000
 C6N  C25  C24  O23  109.98  3.000
 C6N  C60  C25  C36  111.05  3.000
 C6N  C36  C25  C26  110.54  3.000
 C6N  C60  C25  C26  108.23  3.000
 C6N  C26  C25  C24  111.02  3.000
 C6N  C36  C25  C24  105.72  3.000
 C6N  C60  C25  C24  110.28  3.000
 C6N  H25  C26  H24  105.88  3.000
 C6N  H25  C26  C27  109.45  3.000
 C6N  H24  C26  C27  108.61  3.000
 C6N  H25  C26  C25  108.23  3.000
 C6N  H24  C26  C25  107.62  3.000
 C6N  C27  C26  C25  116.52  3.000
 C6N  H27  C27  H26  106.65  3.000
 C6N  H27  C27  C28  107.15  3.000
 C6N  H26  C27  C28  108.86  3.000
 C6N  H27  C27  C26  110.24  3.000
 C6N  H26  C27  C26  110.59  3.000
 C6N  C28  C27  C26  113.08  3.000
 C6N  H29  C28  H28  106.37  3.000
 C6N  H29  C28  C29  110.73  3.000
 C6N  H28  C28  C29  108.86  3.000
 C6N  H29  C28  C27  110.29  3.000
 C6N  H28  C28  C27  109.08  3.000
 C6N  C29  C28  C27  111.35  3.000
 C6N  H31  C29  H30  106.02  3.000
 C6N  H31  C29  C30  108.36  3.000
 C6N  H30  C29  C30  109.17  3.000
 C6N  H31  C29  C28  107.58  3.000
 C6N  H30  C29  C28  109.67  3.000
 C6N  C30  C29  C28  115.60  3.000
 C6N  H32  C30  C35  107.66  3.000
 C6N  H32  C30  C31  107.86  3.000
 C6N  C35  C30  C31  110.21  3.000
 C6N  H32  C30  C29  107.84  3.000
 C6N  C35  C30  C29  110.31  3.000
 C6N  C31  C30  C29  112.76  3.000
 C6N  H34  C31  H33  106.39  3.000
 C6N  H34  C31  C32  109.36  3.000
 C6N  H33  C31  C32  109.89  3.000
 C6N  H34  C31  C30  108.76  3.000
 C6N  H33  C31  C30  110.17  3.000
 C6N  C32  C31  C30  112.10  3.000
 C6N  H36  C32  H35  106.37  3.000
 C6N  H36  C32  C33  110.30  3.000
 C6N  H35  C32  C33  109.22  3.000
 C6N  H36  C32  C31  110.06  3.000
 C6N  H35  C32  C31  109.27  3.000
 C6N  C33  C32  C31  111.49  3.000
 C6N  H38  C33  H37  106.46  3.000
 C6N  H38  C33  C34  109.28  3.000
 C6N  H37  C33  C34  110.36  3.000
 C6N  H38  C33  C32  109.30  3.000
 C6N  H37  C33  C32  110.32  3.000
 C6N  C34  C33  C32  111.01  3.000
 C6N  H40  C34  H39  106.43  3.000
 C6N  H40  C34  C35  110.20  3.000
 C6N  H39  C34  C35  109.32  3.000
 C6N  H40  C34  C33  110.35  3.000
 C6N  H39  C34  C33  109.26  3.000
 C6N  C35  C34  C33  111.17  3.000
 C6N  H42  C35  H41  106.33  3.000
 C6N  H42  C35  C34  110.13  3.000
 C6N  H41  C35  C34  109.34  3.000
 C6N  H42  C35  C30  109.48  3.000
 C6N  H41  C35  C30  108.94  3.000
 C6N  C34  C35  C30  112.44  3.000
 C6N  H44  C36  H43  106.83  3.000
 C6N  H44  C36  O37  109.57  3.000
 C6N  H43  C36  O37  110.72  3.000
 C6N  H44  C36  C25  110.48  3.000
 C6N  H43  C36  C25  109.76  3.000
 C6N  O37  C36  C25  109.46  3.000
 C6N  C38  O37  C36  115.54  3.000
 C6N  H45  C38  O59  109.68  3.000
 C6N  H45  C38  C39  109.49  3.000
 C6N  O59  C38  C39  109.31  3.000
 C6N  H45  C38  O37  111.53  3.000
 C6N  C39  C38  O37  108.33  3.000
 C6N  O59  C38  O37  108.47  3.000
 C6N  H46  C39  C41  109.09  3.000
 C6N  H46  C39  O40  111.46  3.000
 C6N  C41  C39  O40  107.73  3.000
 C6N  H46  C39  C38  108.11  3.000
 C6N  O40  C39  C38  111.78  3.000
 C6N  C41  C39  C38  108.60  3.000
 C6N  H47  O40  C39  108.16  3.000
 C6N  H48  C41  C43  107.49  3.000
 C6N  H48  C41  O42  110.41  3.000
 C6N  C43  C41  O42  107.86  3.000
 C6N  H48  C41  C39  108.02  3.000
 C6N  O42  C41  C39  111.85  3.000
 C6N  C43  C41  C39  111.13  3.000
 C6N  H49  O42  C41  108.69  3.000
 C6N  H50  C43  C56  108.94  3.000
 C6N  H50  C43  O44  110.69  3.000
 C6N  C56  C43  O44  111.12  3.000
 C6N  H50  C43  C41  109.38  3.000
 C6N  O44  C43  C41  106.82  3.000
 C6N  C56  C43  C41  109.85  3.000
 C6N  C45  O44  C43  120.20  3.000
 C6N  H51  C45  O55  105.99  3.000
 C6N  H51  C45  C46  110.05  3.000
 C6N  O55  C45  C46  110.10  3.000
 C6N  H51  C45  O44  110.67  3.000
 C6N  C46  C45  O44  108.38  3.000
 C6N  O55  C45  O44  111.65  3.000
 C6N  H52  C46  C48  107.98  3.000
 C6N  H52  C46  O47  106.64  3.000
 C6N  C48  C46  O47  112.42  3.000
 C6N  H52  C46  C45  106.96  3.000
 C6N  O47  C46  C45  112.87  3.000
 C6N  C48  C46  C45  109.67  3.000
 C6N  H53  O47  C46  109.99  3.000
 C6N  H54  C48  C50  108.32  3.000
 C6N  H54  C48  O49  110.51  3.000
 C6N  C50  C48  O49  107.52  3.000
 C6N  H54  C48  C46  109.35  3.000
 C6N  O49  C48  C46  111.55  3.000
 C6N  C50  C48  C46  109.53  3.000
 C6N  H55  O49  C48  108.07  3.000
 C6N  H56  C50  C52  108.44  3.000
 C6N  H56  C50  O51  111.00  3.000
 C6N  C52  C50  O51  107.82  3.000
 C6N  H56  C50  C48  108.03  3.000
 C6N  C52  C50  C48  109.66  3.000
 C6N  O51  C50  C48  111.85  3.000
 C6N  H57  O51  C50  108.18  3.000
 C6N  H58  C52  O55  110.27  3.000
 C6N  H58  C52  C53  108.59  3.000
 C6N  O55  C52  C53  107.12  3.000
 C6N  H58  C52  C50  108.60  3.000
 C6N  C53  C52  C50  112.13  3.000
 C6N  O55  C52  C50  110.11  3.000
 C6N  H60  C53  H59  107.01  3.000
 C6N  H60  C53  O54  111.94  3.000
 C6N  H59  C53  O54  111.65  3.000
 C6N  H60  C53  C52  109.03  3.000
 C6N  H59  C53  C52  108.24  3.000
 C6N  O54  C53  C52  108.87  3.000
 C6N  H61  O54  C53  107.93  3.000
 C6N  C52  O55  C45  115.72  3.000
 C6N  H62  C56  O59  110.39  3.000
 C6N  H62  C56  C57  109.31  3.000
 C6N  O59  C56  C57  107.31  3.000
 C6N  H62  C56  C43  108.22  3.000
 C6N  C57  C56  C43  112.50  3.000
 C6N  O59  C56  C43  109.13  3.000
 C6N  H64  C57  H63  107.31  3.000
 C6N  H64  C57  O58  111.70  3.000
 C6N  H63  C57  O58  111.04  3.000
 C6N  H64  C57  C56  108.45  3.000
 C6N  H63  C57  C56  109.48  3.000
 C6N  O58  C57  C56  108.80  3.000
 C6N  H65  O58  C57  107.88  3.000
 C6N  C56  O59  C38  113.79  3.000
 C6N  H67  C60  H66  105.45  3.000
 C6N  H67  C60  C61  108.57  3.000
 C6N  H66  C60  C61  108.87  3.000
 C6N  H67  C60  C25  108.72  3.000
 C6N  H66  C60  C25  108.06  3.000
 C6N  C61  C60  C25  116.60  3.000
 C6N  H69  C61  H68  106.78  3.000
 C6N  H69  C61  C62  107.82  3.000
 C6N  H68  C61  C62  109.19  3.000
 C6N  H69  C61  C60  110.71  3.000
 C6N  H68  C61  C60  109.92  3.000
 C6N  C62  C61  C60  112.24  3.000
 C6N  H71  C62  H70  106.37  3.000
 C6N  H71  C62  C63  109.24  3.000
 C6N  H70  C62  C63  110.33  3.000
 C6N  H71  C62  C61  110.01  3.000
 C6N  H70  C62  C61  108.20  3.000
 C6N  C63  C62  C61  112.50  3.000
 C6N  H73  C63  H72  105.73  3.000
 C6N  H73  C63  C64  109.04  3.000
 C6N  H72  C63  C64  108.64  3.000
 C6N  H73  C63  C62  108.89  3.000
 C6N  H72  C63  C62  108.76  3.000
 C6N  C64  C63  C62  115.35  3.000
 C6N  H74  C64  C69  107.70  3.000
 C6N  H74  C64  C65  107.69  3.000
 C6N  C69  C64  C65  109.82  3.000
 C6N  H74  C64  C63  108.14  3.000
 C6N  C69  C64  C63  110.64  3.000
 C6N  C65  C64  C63  112.68  3.000
 C6N  H76  C65  H75  106.28  3.000
 C6N  H76  C65  C66  109.59  3.000
 C6N  H75  C65  C66  109.11  3.000
 C6N  H76  C65  C64  110.56  3.000
 C6N  H75  C65  C64  108.74  3.000
 C6N  C66  C65  C64  112.36  3.000
 C6N  H78  C66  H77  106.37  3.000
 C6N  H78  C66  C67  109.15  3.000
 C6N  H77  C66  C67  110.47  3.000
 C6N  H78  C66  C65  109.17  3.000
 C6N  H77  C66  C65  109.98  3.000
 C6N  C67  C66  C65  111.56  3.000
 C6N  H80  C67  H79  106.47  3.000
 C6N  H80  C67  C68  110.38  3.000
 C6N  H79  C67  C68  109.36  3.000
 C6N  H80  C67  C66  110.36  3.000
 C6N  H79  C67  C66  109.31  3.000
 C6N  C68  C67  C66  110.85  3.000
 C6N  H82  C68  H81  106.43  3.000
 C6N  H82  C68  C69  109.24  3.000
 C6N  H81  C68  C69  110.17  3.000
 C6N  H82  C68  C67  109.22  3.000
 C6N  H81  C68  C67  110.34  3.000
 C6N  C69  C68  C67  111.31  3.000
 C6N  H84  C69  H83  106.20  3.000
 C6N  H84  C69  C68  109.22  3.000
 C6N  H83  C69  C68  110.15  3.000
 C6N  H84  C69  C64  108.81  3.000
 C6N  H83  C69  C64  109.76  3.000
 C6N  C68  C69  C64  112.49  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
 C6N  Var_01  C33  C32  C31  C30   -55.29  30.0  1
 C6N  Var_02  C33  C34  C35  C30    55.45  30.0  1
 C6N  Var_03  C34  C33  C32  C31    55.17  30.0  1
 C6N  Var_04  C35  C34  C33  C32   -55.07  30.0  1
 C6N  Var_05  C67  C66  C65  C64    55.42  30.0  1
 C6N  Var_06  C67  C68  C69  C64   -55.65  30.0  1
 C6N  Var_07  C68  C67  C66  C65   -54.95  30.0  1
 C6N  Var_08  C69  C68  C67  C66    54.96  30.0  1
 C6N  Var_09  C25  C24  O23  C22   141.46  30.0  3
 C6N  Var_10  C30  C29  C28  C27   171.42  30.0  3
 C6N  Var_11  C64  C63  C62  C61   179.09  30.0  2
 C6N  Var_12  H43  C36  O37  C38    33.78  30.0  3
 C6N  Var_13  C60  C25  C24  O23   -65.39  30.0  2
 C6N  Var_14  C61  C60  C25  C24   -68.96  30.0  2
 C6N  Var_15  O37  C36  C25  C24   177.80  30.0  3
 C6N  Var_16  C27  C26  C25  C24    58.96  30.0  3
 C6N  Var_17  C62  C61  C60  C25   169.49  30.0  2
 C6N  Var_18  C28  C27  C26  C25   174.50  30.0  1
 C6N  Var_19  C29  C28  C27  C26  -173.76  30.0  1
 C6N  Var_20  C63  C62  C61  C60   174.47  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
 C6N  chir_01  C03  C05  C02  O04  negativ
 C6N  chir_02  C05  O06  C18  C03  negativ
 C6N  chir_03  C07  O06  O17  C08  negativ
 C6N  chir_04  C08  O09  C07  C10  negativ
 C6N  chir_05  C10  O11  C08  C12  positiv
 C6N  chir_06  C12  O13  C10  C14  negativ
 C6N  chir_07  C14  O17  C12  C15  negativ
 C6N  chir_08  C18  O19  C05  C20  negativ
 C6N  chir_09  C20  O21  C18  C22  positiv
 C6N  chir_10  C22  O23  O04  C20  positiv
 C6N  chir_11  C30  C31  C35  C29  negativ
 C6N  chir_12  C38  O59  O37  C39  negativ
 C6N  chir_13  C39  O40  C38  C41  negativ
 C6N  chir_14  C41  O42  C39  C43  positiv
 C6N  chir_15  C43  O44  C56  C41  positiv
 C6N  chir_16  C45  O55  O44  C46  positiv
 C6N  chir_17  C46  O47  C45  C48  negativ
 C6N  chir_18  C48  O49  C46  C50  positiv
 C6N  chir_19  C50  O51  C52  C48  positiv
 C6N  chir_20  C52  O55  C50  C53  negativ
 C6N  chir_21  C56  O59  C43  C57  negativ
 C6N  chir_22  C64  C65  C69  C63  positiv

