# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 19:05:03 2020
#   Inital geometry file: a 379 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 48G  48G  N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide  ligand  179  73  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_48G
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
 48G  C4    C  CH1   0  -0.004   -5.1920  -5.5504   3.8859
 48G  C5    C  CH1   0  -0.024   -4.5992  -5.4560   2.4884
 48G  C6    C  CH2   0  -0.178   -3.1489  -5.8778   2.4411
 48G  C3    C  CH1   0   0.001   -6.6694  -5.1697   3.8101
 48G  CAZ   C  CH3   0  -0.663   25.9028   7.6783   0.4923
 48G  CAY   C  CH2   0  -0.419   24.8812   6.8481  -0.2724
 48G  CAX   C  CH2   0  -0.407   23.6099   6.5935   0.5284
 48G  CAW   C  CH2   0  -0.412   22.5773   5.7634  -0.2230
 48G  CAV   C  CH2   0  -0.412   21.3090   5.5087   0.5819
 48G  CAU   C  CH2   0  -0.412   20.2741   4.6809  -0.1693
 48G  CAT   C  CH2   0  -0.412   19.0048   4.4294   0.6352
 48G  CAS   C  CH2   0  -0.412   17.9662   3.6088  -0.1186
 48G  CAR   C  CH2   0  -0.412   16.6939   3.3644   0.6832
 48G  CAQ   C  CH2   0  -0.412   15.6468   2.5613  -0.0777
 48G  CAP   C  CH2   0  -0.412   14.3688   2.3294   0.7189
 48G  CAO   C  CH2   0  -0.413   13.3026   1.5713  -0.0610
 48G  CAN   C  CH2   0  -0.412   12.0152   1.3571   0.7257
 48G  CAM   C  CH2   0  -0.413   10.9065   0.7160  -0.0996
 48G  CAL   C  CH2   0  -0.412    9.6108   0.5180   0.6777
 48G  CAK   C  CH2   0  -0.413    8.4380   0.0955  -0.1997
 48G  CAJ   C  CH2   0  -0.412    7.1448  -0.0937   0.5835
 48G  CAI   C  CH2   0  -0.412    5.9266  -0.3388  -0.2975
 48G  CAH   C  CH2   0  -0.411    4.6430  -0.5319   0.5000
 48G  CAG   C  CH2   0  -0.416    3.3986  -0.6602  -0.3688
 48G  CAF   C  CH2   0  -0.409    2.1290  -0.8833   0.4406
 48G  CAE   C  CH2   0  -0.413    0.8785  -1.0177  -0.4163
 48G  CAD   C  CH2   0  -0.417   -0.3725  -1.2981   0.4039
 48G  CAC   C  CH2   0  -0.425   -1.6063  -1.5326  -0.4550
 48G  CAB   C  CH2   0  -0.592   -2.8224  -1.9457   0.3692
 48G  OBA   O  O     0  -0.510   -3.5879  -3.4666  -1.3239
 48G  NBG   N  NH1   0  -0.654   -5.1469  -2.4204  -0.0697
 48G  CBE   C  CH1   0  -0.147   -6.3085  -2.9823  -0.7334
 48G  CBI   C  CH1   0   0.023   -7.5908  -2.1990  -0.3738
 48G  OBK   O  OH1   0  -0.657   -8.6610  -2.7335  -1.1149
 48G  CBM   C  CH1   0  -0.005   -7.4690  -0.6687  -0.5477
 48G  OBO   O  OH1   0  -0.665   -6.6052  -0.1350   0.4471
 48G  CBQ   C  CH2   0  -0.453   -8.8262   0.0285  -0.5094
 48G  CBS   C  CH2   0  -0.412   -8.7392   1.5356  -0.7191
 48G  CBV   C  CH2   0  -0.414  -10.0907   2.2247  -0.5724
 48G  CBW   C  CH2   0  -0.412  -10.0211   3.7267  -0.8149
 48G  CBX   C  CH2   0  -0.412  -11.3497   4.4391  -0.5959
 48G  CBY   C  CH2   0  -0.412  -11.2748   5.9378  -0.8582
 48G  CBZ   C  CH2   0  -0.412  -12.5877   6.6659  -0.5998
 48G  CCA   C  CH2   0  -0.412  -12.5071   8.1620  -0.8751
 48G  CCB   C  CH2   0  -0.412  -13.8087   8.9014  -0.5933
 48G  CCC   C  CH2   0  -0.411  -13.7232  10.3960  -0.8761
 48G  CCD   C  CH2   0  -0.412  -15.0169  11.1434  -0.5795
 48G  CCE   C  CH2   0  -0.406  -14.9270  12.6370  -0.8655
 48G  CCF   C  CH2   0  -0.419  -16.2146  13.3913  -0.5583
 48G  CCG   C  CH3   0  -0.662  -16.1089  14.8823  -0.8478
 48G  CBB   C  CH2   0  -0.153   -6.4657  -4.4674  -0.4306
 48G  O1    O  O2    0  -0.489   -6.8090  -4.6268   0.9306
 48G  C1    C  CH1   0   0.256   -6.6583  -5.9153   1.4173
 48G  O5    O  O2    0  -0.501   -5.3087  -6.2680   1.5692
 48G  C2    C  CH1   0  -0.016   -7.3762  -6.0250   2.7658
 48G  O2    O  OH1   0  -0.668   -8.7172  -5.6090   2.6982
 48G  O3    O  OH1   0  -0.677   -7.2229  -5.3475   5.0925
 48G  O4    O  OH1   0  -0.673   -5.0073  -6.8552   4.3767
 48G  O6    O  O2    0  -0.482   -2.6570  -5.4432   1.1758
 48G  CCH   C  C     0   0.736   -1.3507  -5.5528   0.9365
 48G  OCT   O  O     0  -0.493   -0.5719  -6.1256   1.6641
 48G  NCS   N  NH1   0  -0.798   -1.0593  -4.9311  -0.2349
 48G  CCR   C  CR6   0   0.312    0.2202  -4.7470  -0.7736
 48G  CCI   C  CR66  0   0.053    0.3373  -4.6577  -2.1937
 48G  CCJ   C  CR16  0  -0.300   -0.7621  -4.8351  -3.0691
 48G  CCK   C  CR16  0  -0.254   -0.6108  -4.7127  -4.4240
 48G  CCL   C  CR16  0  -0.257    0.6473  -4.4068  -4.9790
 48G  CCM   C  CR16  0  -0.315    1.7315  -4.2485  -4.1615
 48G  CCN   C  CR66  0   0.098    1.6114  -4.3755  -2.7572
 48G  CCO   C  CR16  0  -0.325    2.7371  -4.2374  -1.9146
 48G  CCP   C  CR16  0  -0.249    2.5953  -4.3605  -0.5621
 48G  CCQ   C  CR16  0  -0.300    1.3357  -4.5998   0.0149
 48G  H1    H  HCH1  0   0.237   -4.6758  -4.8128   4.5191
 48G  H2    H  HCH1  0   0.245   -4.6525  -4.3997   2.1917
 48G  H3    H  HCH2  0   0.246   -2.5984  -5.3920   3.2506
 48G  H4    H  HCH2  0   0.247   -3.0407  -6.9586   2.5490
 48G  H5    H  HCH1  0   0.222   -6.7284  -4.1153   3.5032
 48G  H6    H  HCH3  0   0.216   25.4966   8.6571   0.7542
 48G  H7    H  HCH3  0   0.216   26.1919   7.1845   1.4219
 48G  H8    H  HCH3  0   0.226   26.8094   7.8414  -0.0915
 48G  H9    H  HCH2  0   0.210   24.6233   7.3532  -1.2086
 48G  H10   H  HCH2  0   0.210   25.3259   5.8898  -0.5589
 48G  H11   H  HCH2  0   0.205   23.8684   6.0887   1.4661
 48G  H12   H  HCH2  0   0.206   23.1651   7.5530   0.8163
 48G  H13   H  HCH2  0   0.206   22.3172   6.2693  -1.1595
 48G  H14   H  HCH2  0   0.206   23.0227   4.8047  -0.5122
 48G  H15   H  HCH2  0   0.206   21.5689   5.0016   1.5178
 48G  H16   H  HCH2  0   0.206   20.8649   6.4676   0.8724
 48G  H17   H  HCH2  0   0.206   20.0152   5.1879  -1.1056
 48G  H18   H  HCH2  0   0.206   20.7171   3.7213  -0.4590
 48G  H19   H  HCH2  0   0.206   19.2625   3.9188   1.5698
 48G  H20   H  HCH2  0   0.206   18.5650   5.3895   0.9280
 48G  H21   H  HCH2  0   0.206   17.7116   4.1190  -1.0544
 48G  H22   H  HCH2  0   0.206   18.4036   2.6470  -0.4094
 48G  H23   H  HCH2  0   0.206   16.9456   2.8453   1.6147
 48G  H24   H  HCH2  0   0.206   16.2638   4.3272   0.9820
 48G  H25   H  HCH2  0   0.206   15.4007   3.0812  -1.0105
 48G  H26   H  HCH2  0   0.207   16.0721   1.5960  -0.3744
 48G  H27   H  HCH2  0   0.206   14.6081   1.7860   1.6398
 48G  H28   H  HCH2  0   0.206   13.9615   3.2958   1.0372
 48G  H29   H  HCH2  0   0.205   13.0725   2.1210  -0.9808
 48G  H30   H  HCH2  0   0.207   13.7015   0.6026  -0.3817
 48G  H31   H  HCH2  0   0.207   12.2239   0.7443   1.6096
 48G  H32   H  HCH2  0   0.205   11.6609   2.3223   1.1052
 48G  H33   H  HCH2  0   0.204   10.7067   1.3472  -0.9729
 48G  H34   H  HCH2  0   0.208   11.2492  -0.2461  -0.4957
 48G  H35   H  HCH2  0   0.208    9.7641  -0.2222   1.4704
 48G  H36   H  HCH2  0   0.204    9.3496   1.4539   1.1844
 48G  H37   H  HCH2  0   0.205    8.2846   0.8557  -0.9737
 48G  H38   H  HCH2  0   0.207    8.6854  -0.8309  -0.7291
 48G  H39   H  HCH2  0   0.207    7.2634  -0.9244   1.2881
 48G  H40   H  HCH2  0   0.204    6.9646   0.7959   1.1979
 48G  H41   H  HCH2  0   0.205    5.8037   0.5071  -0.9835
 48G  H42   H  HCH2  0   0.206    6.0969  -1.2169  -0.9304
 48G  H43   H  HCH2  0   0.205    4.7397  -1.4229   1.1312
 48G  H44   H  HCH2  0   0.204    4.5146   0.3109   1.1889
 48G  H45   H  HCH2  0   0.204    3.2897   0.2420  -0.9815
 48G  H46   H  HCH2  0   0.213    3.5247  -1.4910  -1.0718
 48G  H47   H  HCH2  0   0.205    2.2446  -1.7899   1.0454
 48G  H48   H  HCH2  0   0.205    1.9989  -0.0594   1.1520
 48G  H49   H  HCH2  0   0.206    0.7374  -0.1060  -1.0077
 48G  H50   H  HCH2  0   0.217    1.0237  -1.8306  -1.1362
 48G  H51   H  HCH2  0   0.209   -0.1983  -2.1864   1.0217
 48G  H52   H  HCH2  0   0.214   -0.5500  -0.4737   1.1035
 48G  H53   H  HCH2  0   0.232   -1.8432  -0.6301  -1.0259
 48G  H54   H  HCH2  0   0.220   -1.3784  -2.3020  -1.1956
 48G  H55   H  HCH2  0   0.260   -2.5116  -2.6346   1.1621
 48G  H56   H  HCH2  0   0.256   -3.2467  -1.0797   0.8820
 48G  H57   H  HNH1  0   0.405   -5.3116  -1.6590   0.5728
 48G  H58   H  HCH1  0   0.253   -6.1627  -2.8958  -1.8184
 48G  H59   H  HCH1  0   0.242   -7.8413  -2.3852   0.6760
 48G  H60   H  HOH1  0   0.447   -8.4982  -2.5813  -2.0528
 48G  H61   H  HCH1  0   0.231   -6.9849  -0.4512  -1.5082
 48G  H62   H  HOH1  0   0.452   -7.0919  -0.0964   1.2787
 48G  H63   H  HCH2  0   0.234   -9.4802  -0.3985  -1.2710
 48G  H64   H  HCH2  0   0.216   -9.3057  -0.1858   0.4546
 48G  H65   H  HCH2  0   0.214   -8.0371   1.9789  -0.0080
 48G  H66   H  HCH2  0   0.212   -8.3328   1.7378  -1.7161
 48G  H67   H  HCH2  0   0.208  -10.8121   1.7767  -1.2647
 48G  H68   H  HCH2  0   0.208  -10.4816   2.0373   0.4339
 48G  H69   H  HCH2  0   0.206   -9.2641   4.1655  -0.1552
 48G  H70   H  HCH2  0   0.207   -9.6720   3.9116  -1.8369
 48G  H71   H  HCH2  0   0.207  -12.1150   3.9944  -1.2419
 48G  H72   H  HCH2  0   0.206  -11.6870   4.2674   0.4324
 48G  H73   H  HCH2  0   0.206  -10.4894   6.3764  -0.2324
 48G  H74   H  HCH2  0   0.206  -10.9621   6.1073  -1.8946
 48G  H75   H  HCH2  0   0.206  -13.3781   6.2244  -1.2172
 48G  H76   H  HCH2  0   0.206  -12.8932   6.5050   0.4401
 48G  H77   H  HCH2  0   0.206  -11.7045   8.5992  -0.2704
 48G  H78   H  HCH2  0   0.206  -12.2166   8.3216  -1.9195
 48G  H79   H  HCH2  0   0.206  -14.6144   8.4632  -1.1930
 48G  H80   H  HCH2  0   0.206  -14.0949   8.7470   0.4532
 48G  H81   H  HCH2  0   0.206  -12.9098  10.8310  -0.2844
 48G  H82   H  HCH2  0   0.206  -13.4464  10.5496  -1.9252
 48G  H83   H  HCH2  0   0.206  -15.8321  10.7085  -1.1687
 48G  H84   H  HCH2  0   0.206  -15.2912  10.9922   0.4706
 48G  H85   H  HCH2  0   0.205  -14.1066  13.0698  -0.2817
 48G  H86   H  HCH2  0   0.205  -14.6594  12.7887  -1.9173
 48G  H87   H  HCH2  0   0.210  -17.0348  12.9599  -1.1406
 48G  H88   H  HCH2  0   0.210  -16.4793  13.2404   0.4931
 48G  H89   H  HCH3  0   0.215  -15.3154  15.3411  -0.2548
 48G  H90   H  HCH3  0   0.215  -15.8781  15.0634  -1.8992
 48G  H91   H  HCH3  0   0.225  -17.0381  15.4047  -0.6171
 48G  H92   H  HCH2  0   0.221   -7.2450  -4.8920  -1.0735
 48G  H93   H  HCH2  0   0.238   -5.5296  -4.9779  -0.6683
 48G  H94   H  HCH1  0   0.230   -7.0689  -6.6529   0.7136
 48G  H95   H  HCH1  0   0.230   -7.3074  -7.0754   3.0761
 48G  H96   H  HOH1  0   0.459   -9.2485  -6.3299   2.3474
 48G  H97   H  HOH1  0   0.454   -8.1819  -5.2918   5.0178
 48G  H98   H  HOH1  0   0.453   -5.5263  -6.9422   5.1838
 48G  H99   H  HNH1  0   0.427   -1.8426  -4.4907  -0.7116
 48G  H100  H  HCR6  0   0.246   -1.7378  -5.0908  -2.6800
 48G  H101  H  HCR6  0   0.260   -1.4632  -4.8579  -5.0745
 48G  H102  H  HCR6  0   0.259    0.7530  -4.3082  -6.0514
 48G  H103  H  HCR6  0   0.256    2.7047  -4.0229  -4.5806
 48G  H104  H  HCR6  0   0.253    3.7049  -4.0287  -2.3535
 48G  H105  H  HCR6  0   0.258    3.4510  -4.2478   0.0905
 48G  H106  H  HCR6  0   0.269    1.2570  -4.6400   1.0901
 48G  CAA   C  C     0   0.591   -3.8834  -2.6720  -0.4319

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
 48G  CAS  CAR   single    1.524  0.020  1.524
 48G  CAS  CAT   single    1.523  0.020  1.523
 48G  CAR  CAQ   single    1.523  0.020  1.523
 48G  CAQ  CAP   single    1.524  0.020  1.524
 48G  CAT  CAU   single    1.524  0.020  1.524
 48G  CAU  CAV   single    1.523  0.020  1.523
 48G  CCP  CCQ   aromatic  1.406  0.020  1.406
 48G  CCP  CCO   aromatic  1.365  0.020  1.365
 48G  CAP  CAO   single    1.523  0.020  1.523
 48G  CAO  CAN   single    1.524  0.020  1.524
 48G  CCQ  CCR   aromatic  1.374  0.020  1.374
 48G  CCO  CCN   aromatic  1.413  0.020  1.413
 48G  CCR  NCS   single    1.400  0.020  1.400
 48G  CCR  CCI   aromatic  1.428  0.020  1.428
 48G  CAV  CAW   single    1.524  0.020  1.524
 48G  CCN  CCI   aromatic  1.421  0.020  1.421
 48G  CCN  CCM   aromatic  1.415  0.020  1.415
 48G  NCS  CCH   single    1.358  0.020  1.358
 48G  CCI  CCJ   aromatic  1.416  0.020  1.416
 48G  CCM  CCL   aromatic  1.367  0.020  1.367
 48G  CAN  CAM   single    1.524  0.020  1.524
 48G  CCJ  CCK   aromatic  1.369  0.020  1.369
 48G  CCL  CCK   aromatic  1.409  0.020  1.409
 48G  O6   CCH   single    1.333  0.020  1.333
 48G  O6   C6    single    1.425  0.020  1.425
 48G  CCH  OCT   double    1.210  0.020  1.210
 48G  CAW  CAX   single    1.523  0.020  1.523
 48G  C6   C5    single    1.511  0.020  1.511
 48G  CAM  CAL   single    1.524  0.020  1.524
 48G  CAX  CAY   single    1.524  0.020  1.524
 48G  O5   C5    single    1.417  0.020  1.417
 48G  O5   C1    single    1.403  0.020  1.403
 48G  C5   C4    single    1.521  0.020  1.521
 48G  CAL  CAK   single    1.524  0.020  1.524
 48G  O4   C4    single    1.406  0.020  1.406
 48G  OBA  CAA   double    1.231  0.020  1.231
 48G  CAY  CAZ   single    1.522  0.020  1.522
 48G  C4   C3    single    1.528  0.020  1.528
 48G  CAK  CAJ   single    1.524  0.020  1.524
 48G  C1   O1    single    1.386  0.020  1.386
 48G  C1   C2    single    1.532  0.020  1.532
 48G  CBB  O1    single    1.413  0.020  1.413
 48G  CBB  CBE   single    1.524  0.020  1.524
 48G  CAA  CAB   single    1.515  0.020  1.515
 48G  CAA  NBG   single    1.338  0.020  1.338
 48G  CAC  CAB   single    1.526  0.020  1.526
 48G  CAC  CAD   single    1.522  0.020  1.522
 48G  C2   C3    single    1.524  0.020  1.524
 48G  C2   O2    single    1.406  0.020  1.406
 48G  CBE  NBG   single    1.451  0.020  1.451
 48G  CBE  CBI   single    1.545  0.020  1.545
 48G  CAE  CAD   single    1.522  0.020  1.522
 48G  CAE  CAF   single    1.522  0.020  1.522
 48G  C3   O3    single    1.408  0.020  1.408
 48G  CAJ  CAI   single    1.523  0.020  1.523
 48G  CAH  CAI   single    1.523  0.020  1.523
 48G  CAH  CAG   single    1.523  0.020  1.523
 48G  CAG  CAF   single    1.522  0.020  1.522
 48G  OBK  CBI   single    1.407  0.020  1.407
 48G  CBI  CBM   single    1.545  0.020  1.545
 48G  CBQ  CBM   single    1.526  0.020  1.526
 48G  CBQ  CBS   single    1.524  0.020  1.524
 48G  CBM  OBO   single    1.421  0.020  1.421
 48G  CBS  CBV   single    1.524  0.020  1.524
 48G  CBV  CBW   single    1.523  0.020  1.523
 48G  CBW  CBX   single    1.523  0.020  1.523
 48G  CBX  CBY   single    1.523  0.020  1.523
 48G  CBY  CBZ   single    1.523  0.020  1.523
 48G  CBZ  CCA   single    1.523  0.020  1.523
 48G  CCA  CCB   single    1.523  0.020  1.523
 48G  CCC  CCB   single    1.523  0.020  1.523
 48G  CCC  CCD   single    1.523  0.020  1.523
 48G  CCE  CCF   single    1.524  0.020  1.524
 48G  CCE  CCD   single    1.523  0.020  1.523
 48G  CCF  CCG   single    1.522  0.020  1.522
 48G  C4   H1    single    0.970  0.020  1.090
 48G  C5   H2    single    0.970  0.020  1.090
 48G  C6   H3    single    0.970  0.020  1.090
 48G  C6   H4    single    0.970  0.020  1.090
 48G  C3   H5    single    0.970  0.020  1.090
 48G  CAZ  H6    single    0.970  0.020  1.090
 48G  CAZ  H7    single    0.970  0.020  1.090
 48G  CAZ  H8    single    0.970  0.020  1.090
 48G  CAY  H9    single    0.970  0.020  1.090
 48G  CAY  H10   single    0.970  0.020  1.090
 48G  CAX  H11   single    0.970  0.020  1.090
 48G  CAX  H12   single    0.970  0.020  1.090
 48G  CAW  H13   single    0.970  0.020  1.090
 48G  CAW  H14   single    0.970  0.020  1.090
 48G  CAV  H15   single    0.970  0.020  1.090
 48G  CAV  H16   single    0.970  0.020  1.090
 48G  CAU  H17   single    0.970  0.020  1.090
 48G  CAU  H18   single    0.970  0.020  1.090
 48G  CAT  H19   single    0.970  0.020  1.090
 48G  CAT  H20   single    0.970  0.020  1.090
 48G  CAS  H21   single    0.970  0.020  1.090
 48G  CAS  H22   single    0.970  0.020  1.090
 48G  CAR  H23   single    0.970  0.020  1.090
 48G  CAR  H24   single    0.970  0.020  1.090
 48G  CAQ  H25   single    0.970  0.020  1.090
 48G  CAQ  H26   single    0.970  0.020  1.090
 48G  CAP  H27   single    0.970  0.020  1.090
 48G  CAP  H28   single    0.970  0.020  1.090
 48G  CAO  H29   single    0.970  0.020  1.090
 48G  CAO  H30   single    0.970  0.020  1.090
 48G  CAN  H31   single    0.970  0.020  1.090
 48G  CAN  H32   single    0.970  0.020  1.090
 48G  CAM  H33   single    0.970  0.020  1.090
 48G  CAM  H34   single    0.970  0.020  1.090
 48G  CAL  H35   single    0.970  0.020  1.090
 48G  CAL  H36   single    0.970  0.020  1.090
 48G  CAK  H37   single    0.970  0.020  1.090
 48G  CAK  H38   single    0.970  0.020  1.090
 48G  CAJ  H39   single    0.970  0.020  1.090
 48G  CAJ  H40   single    0.970  0.020  1.090
 48G  CAI  H41   single    0.970  0.020  1.090
 48G  CAI  H42   single    0.970  0.020  1.090
 48G  CAH  H43   single    0.970  0.020  1.090
 48G  CAH  H44   single    0.970  0.020  1.090
 48G  CAG  H45   single    0.970  0.020  1.090
 48G  CAG  H46   single    0.970  0.020  1.090
 48G  CAF  H47   single    0.970  0.020  1.090
 48G  CAF  H48   single    0.970  0.020  1.090
 48G  CAE  H49   single    0.970  0.020  1.090
 48G  CAE  H50   single    0.970  0.020  1.090
 48G  CAD  H51   single    0.970  0.020  1.090
 48G  CAD  H52   single    0.970  0.020  1.090
 48G  CAC  H53   single    0.970  0.020  1.090
 48G  CAC  H54   single    0.970  0.020  1.090
 48G  CAB  H55   single    0.970  0.020  1.090
 48G  CAB  H56   single    0.970  0.020  1.090
 48G  NBG  H57   single    0.860  0.020  1.020
 48G  CBE  H58   single    0.970  0.020  1.090
 48G  CBI  H59   single    0.970  0.020  1.090
 48G  OBK  H60   single    0.850  0.020  0.980
 48G  CBM  H61   single    0.970  0.020  1.090
 48G  OBO  H62   single    0.850  0.020  0.980
 48G  CBQ  H63   single    0.970  0.020  1.090
 48G  CBQ  H64   single    0.970  0.020  1.090
 48G  CBS  H65   single    0.970  0.020  1.090
 48G  CBS  H66   single    0.970  0.020  1.090
 48G  CBV  H67   single    0.970  0.020  1.090
 48G  CBV  H68   single    0.970  0.020  1.090
 48G  CBW  H69   single    0.970  0.020  1.090
 48G  CBW  H70   single    0.970  0.020  1.090
 48G  CBX  H71   single    0.970  0.020  1.090
 48G  CBX  H72   single    0.970  0.020  1.090
 48G  CBY  H73   single    0.970  0.020  1.090
 48G  CBY  H74   single    0.970  0.020  1.090
 48G  CBZ  H75   single    0.970  0.020  1.090
 48G  CBZ  H76   single    0.970  0.020  1.090
 48G  CCA  H77   single    0.970  0.020  1.090
 48G  CCA  H78   single    0.970  0.020  1.090
 48G  CCB  H79   single    0.970  0.020  1.090
 48G  CCB  H80   single    0.970  0.020  1.090
 48G  CCC  H81   single    0.970  0.020  1.090
 48G  CCC  H82   single    0.970  0.020  1.090
 48G  CCD  H83   single    0.970  0.020  1.090
 48G  CCD  H84   single    0.970  0.020  1.090
 48G  CCE  H85   single    0.970  0.020  1.090
 48G  CCE  H86   single    0.970  0.020  1.090
 48G  CCF  H87   single    0.970  0.020  1.090
 48G  CCF  H88   single    0.970  0.020  1.090
 48G  CCG  H89   single    0.970  0.020  1.090
 48G  CCG  H90   single    0.970  0.020  1.090
 48G  CCG  H91   single    0.970  0.020  1.090
 48G  CBB  H92   single    0.970  0.020  1.090
 48G  CBB  H93   single    0.970  0.020  1.090
 48G  C1   H94   single    0.970  0.020  1.090
 48G  C2   H95   single    0.970  0.020  1.090
 48G  O2   H96   single    0.850  0.020  0.980
 48G  O3   H97   single    0.850  0.020  0.980
 48G  O4   H98   single    0.850  0.020  0.980
 48G  NCS  H99   single    0.860  0.020  1.020
 48G  CCJ  H100  single    0.930  0.020  1.080
 48G  CCK  H101  single    0.930  0.020  1.080
 48G  CCL  H102  single    0.930  0.020  1.080
 48G  CCM  H103  single    0.930  0.020  1.080
 48G  CCO  H104  single    0.930  0.020  1.080
 48G  CCP  H105  single    0.930  0.020  1.080
 48G  CCQ  H106  single    0.930  0.020  1.080

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
 48G  H1    C4   O4   111.06  3.000
 48G  H1    C4   C3   108.36  3.000
 48G  O4    C4   C3   112.06  3.000
 48G  H1    C4   C5   107.71  3.000
 48G  C3    C4   C5   108.42  3.000
 48G  O4    C4   C5   109.10  3.000
 48G  H2    C5   O5   110.58  3.000
 48G  H2    C5   C6   107.85  3.000
 48G  O5    C5   C6   107.47  3.000
 48G  H2    C5   C4   106.80  3.000
 48G  O5    C5   C4   111.43  3.000
 48G  C6    C5   C4   112.68  3.000
 48G  H4    C6   H3   108.48  3.000
 48G  H4    C6   O6   110.82  3.000
 48G  H3    C6   O6   110.38  3.000
 48G  H4    C6   C5   111.62  3.000
 48G  H3    C6   C5   109.64  3.000
 48G  O6    C6   C5   105.90  3.000
 48G  H5    C3   O3   110.75  3.000
 48G  H5    C3   C2   108.78  3.000
 48G  O3    C3   C2   111.77  3.000
 48G  H5    C3   C4   107.74  3.000
 48G  O3    C3   C4   107.67  3.000
 48G  C2    C3   C4   110.04  3.000
 48G  H8    CAZ  H7   107.66  3.000
 48G  H8    CAZ  H6   107.67  3.000
 48G  H7    CAZ  H6   107.45  3.000
 48G  H8    CAZ  CAY  111.75  3.000
 48G  H7    CAZ  CAY  111.03  3.000
 48G  H6    CAZ  CAY  111.09  3.000
 48G  H10   CAY  H9   106.02  3.000
 48G  H10   CAY  CAX  109.28  3.000
 48G  H9    CAY  CAX  109.26  3.000
 48G  H10   CAY  CAZ  109.65  3.000
 48G  H9    CAY  CAZ  109.64  3.000
 48G  CAX   CAY  CAZ  112.76  3.000
 48G  H12   CAX  H11  105.92  3.000
 48G  H12   CAX  CAW  109.36  3.000
 48G  H11   CAX  CAW  109.33  3.000
 48G  H12   CAX  CAY  109.29  3.000
 48G  H11   CAX  CAY  109.26  3.000
 48G  CAW   CAX  CAY  113.41  3.000
 48G  H14   CAW  H13  105.95  3.000
 48G  H14   CAW  CAV  109.36  3.000
 48G  H13   CAW  CAV  109.34  3.000
 48G  H14   CAW  CAX  109.36  3.000
 48G  H13   CAW  CAX  109.32  3.000
 48G  CAV   CAW  CAX  113.25  3.000
 48G  H16   CAV  H15  105.94  3.000
 48G  H16   CAV  CAU  109.32  3.000
 48G  H15   CAV  CAU  109.32  3.000
 48G  H16   CAV  CAW  109.33  3.000
 48G  H15   CAV  CAW  109.34  3.000
 48G  CAU   CAV  CAW  113.32  3.000
 48G  H18   CAU  H17  105.95  3.000
 48G  H18   CAU  CAT  109.37  3.000
 48G  H17   CAU  CAT  109.31  3.000
 48G  H18   CAU  CAV  109.36  3.000
 48G  H17   CAU  CAV  109.30  3.000
 48G  CAT   CAU  CAV  113.28  3.000
 48G  H20   CAT  H19  105.94  3.000
 48G  H20   CAT  CAS  109.30  3.000
 48G  H19   CAT  CAS  109.36  3.000
 48G  H20   CAT  CAU  109.32  3.000
 48G  H19   CAT  CAU  109.35  3.000
 48G  CAS   CAT  CAU  113.31  3.000
 48G  H22   CAS  H21  105.95  3.000
 48G  H22   CAS  CAR  109.40  3.000
 48G  H21   CAS  CAR  109.28  3.000
 48G  H22   CAS  CAT  109.39  3.000
 48G  H21   CAS  CAT  109.28  3.000
 48G  CAR   CAS  CAT  113.29  3.000
 48G  H24   CAR  H23  105.93  3.000
 48G  H24   CAR  CAQ  109.25  3.000
 48G  H23   CAR  CAQ  109.44  3.000
 48G  H24   CAR  CAS  109.28  3.000
 48G  H23   CAR  CAS  109.36  3.000
 48G  CAQ   CAR  CAS  113.31  3.000
 48G  H26   CAQ  H25  105.94  3.000
 48G  H26   CAQ  CAP  109.45  3.000
 48G  H25   CAQ  CAP  109.20  3.000
 48G  H26   CAQ  CAR  109.44  3.000
 48G  H25   CAQ  CAR  109.24  3.000
 48G  CAP   CAQ  CAR  113.31  3.000
 48G  H28   CAP  H27  105.93  3.000
 48G  H28   CAP  CAO  109.11  3.000
 48G  H27   CAP  CAO  109.66  3.000
 48G  H28   CAP  CAQ  109.22  3.000
 48G  H27   CAP  CAQ  109.37  3.000
 48G  CAO   CAP  CAQ  113.28  3.000
 48G  H30   CAO  H29  105.91  3.000
 48G  H30   CAO  CAN  109.54  3.000
 48G  H29   CAO  CAN  109.05  3.000
 48G  H30   CAO  CAP  109.58  3.000
 48G  H29   CAO  CAP  109.09  3.000
 48G  CAN   CAO  CAP  113.40  3.000
 48G  H32   CAN  H31  105.95  3.000
 48G  H32   CAN  CAM  108.84  3.000
 48G  H31   CAN  CAM  109.89  3.000
 48G  H32   CAN  CAO  109.15  3.000
 48G  H31   CAN  CAO  109.52  3.000
 48G  CAM   CAN  CAO  113.22  3.000
 48G  H34   CAM  H33  105.95  3.000
 48G  H34   CAM  CAL  109.65  3.000
 48G  H33   CAM  CAL  109.05  3.000
 48G  H34   CAM  CAN  109.74  3.000
 48G  H33   CAM  CAN  108.78  3.000
 48G  CAL   CAM  CAN  113.40  3.000
 48G  H36   CAL  H35  106.02  3.000
 48G  H36   CAL  CAK  108.63  3.000
 48G  H35   CAL  CAK  109.69  3.000
 48G  H36   CAL  CAM  109.12  3.000
 48G  H35   CAL  CAM  109.75  3.000
 48G  CAK   CAL  CAM  113.36  3.000
 48G  H38   CAK  H37  106.08  3.000
 48G  H38   CAK  CAJ  109.58  3.000
 48G  H37   CAK  CAJ  109.30  3.000
 48G  H38   CAK  CAL  109.80  3.000
 48G  H37   CAK  CAL  108.79  3.000
 48G  CAJ   CAK  CAL  113.05  3.000
 48G  H40   CAJ  H39  105.83  3.000
 48G  H40   CAJ  CAI  108.86  3.000
 48G  H39   CAJ  CAI  109.66  3.000
 48G  H40   CAJ  CAK  109.08  3.000
 48G  H39   CAJ  CAK  109.44  3.000
 48G  CAI   CAJ  CAK  113.67  3.000
 48G  H42   CAI  H41  105.92  3.000
 48G  H42   CAI  CAH  109.37  3.000
 48G  H41   CAI  CAH  109.33  3.000
 48G  H42   CAI  CAJ  109.80  3.000
 48G  H41   CAI  CAJ  109.12  3.000
 48G  CAH   CAI  CAJ  113.04  3.000
 48G  H44   CAH  H43  105.87  3.000
 48G  H44   CAH  CAG  109.12  3.000
 48G  H43   CAH  CAG  109.39  3.000
 48G  H44   CAH  CAI  109.28  3.000
 48G  H43   CAH  CAI  109.28  3.000
 48G  CAG   CAH  CAI  113.61  3.000
 48G  H46   CAG  H45  106.08  3.000
 48G  H46   CAG  CAF  109.03  3.000
 48G  H45   CAG  CAF  109.57  3.000
 48G  H46   CAG  CAH  109.63  3.000
 48G  H45   CAG  CAH  109.31  3.000
 48G  CAF   CAG  CAH  112.99  3.000
 48G  H48   CAF  H47  106.03  3.000
 48G  H48   CAF  CAE  109.53  3.000
 48G  H47   CAF  CAE  108.92  3.000
 48G  H48   CAF  CAG  109.51  3.000
 48G  H47   CAF  CAG  109.06  3.000
 48G  CAE   CAF  CAG  113.51  3.000
 48G  H50   CAE  H49  106.24  3.000
 48G  H50   CAE  CAD  109.05  3.000
 48G  H49   CAE  CAD  109.77  3.000
 48G  H50   CAE  CAF  109.07  3.000
 48G  H49   CAE  CAF  109.64  3.000
 48G  CAD   CAE  CAF  112.85  3.000
 48G  H52   CAD  H51  106.00  3.000
 48G  H52   CAD  CAC  110.18  3.000
 48G  H51   CAD  CAC  108.79  3.000
 48G  H52   CAD  CAE  109.80  3.000
 48G  H51   CAD  CAE  108.81  3.000
 48G  CAC   CAD  CAE  113.00  3.000
 48G  H54   CAC  H53  105.81  3.000
 48G  H54   CAC  CAB  109.99  3.000
 48G  H53   CAC  CAB  109.43  3.000
 48G  H54   CAC  CAD  108.80  3.000
 48G  H53   CAC  CAD  110.06  3.000
 48G  CAB   CAC  CAD  112.52  3.000
 48G  H56   CAB  H55  105.61  3.000
 48G  H56   CAB  CAA  110.87  3.000
 48G  H55   CAB  CAA  106.25  3.000
 48G  H56   CAB  CAC  110.40  3.000
 48G  H55   CAB  CAC  109.58  3.000
 48G  CAA   CAB  CAC  113.72  3.000
 48G  H57   NBG  CBE  116.90  3.000
 48G  H57   NBG  CAA  117.89  3.000
 48G  CBE   NBG  CAA  124.01  3.000
 48G  H58   CBE  CBB  106.66  3.000
 48G  H58   CBE  CBI  107.47  3.000
 48G  CBB   CBE  CBI  111.24  3.000
 48G  H58   CBE  NBG  108.37  3.000
 48G  CBI   CBE  NBG  111.20  3.000
 48G  CBB   CBE  NBG  111.66  3.000
 48G  H59   CBI  CBM  107.12  3.000
 48G  H59   CBI  OBK  105.45  3.000
 48G  CBM   CBI  OBK  112.14  3.000
 48G  H59   CBI  CBE  109.07  3.000
 48G  CBM   CBI  CBE  114.24  3.000
 48G  OBK   CBI  CBE  108.42  3.000
 48G  H60   OBK  CBI  108.91  3.000
 48G  H61   CBM  CBQ  108.89  3.000
 48G  H61   CBM  OBO  105.67  3.000
 48G  CBQ   CBM  OBO  110.56  3.000
 48G  H61   CBM  CBI  109.25  3.000
 48G  OBO   CBM  CBI  109.94  3.000
 48G  CBQ   CBM  CBI  112.30  3.000
 48G  H62   OBO  CBM  108.17  3.000
 48G  H64   CBQ  H63  105.95  3.000
 48G  H64   CBQ  CBS  109.81  3.000
 48G  H63   CBQ  CBS  108.98  3.000
 48G  H64   CBQ  CBM  108.74  3.000
 48G  H63   CBQ  CBM  109.68  3.000
 48G  CBS   CBQ  CBM  113.42  3.000
 48G  H66   CBS  H65  106.19  3.000
 48G  H66   CBS  CBV  109.46  3.000
 48G  H65   CBS  CBV  108.88  3.000
 48G  H66   CBS  CBQ  109.20  3.000
 48G  H65   CBS  CBQ  110.37  3.000
 48G  CBV   CBS  CBQ  112.53  3.000
 48G  H68   CBV  H67  105.99  3.000
 48G  H68   CBV  CBW  109.35  3.000
 48G  H67   CBV  CBW  109.43  3.000
 48G  H68   CBV  CBS  109.11  3.000
 48G  H67   CBV  CBS  109.77  3.000
 48G  CBW   CBV  CBS  112.95  3.000
 48G  H70   CBW  H69  105.90  3.000
 48G  H70   CBW  CBX  109.45  3.000
 48G  H69   CBW  CBX  109.19  3.000
 48G  H70   CBW  CBV  109.24  3.000
 48G  H69   CBW  CBV  109.30  3.000
 48G  CBX   CBW  CBV  113.48  3.000
 48G  H72   CBX  H71  105.94  3.000
 48G  H72   CBX  CBY  109.32  3.000
 48G  H71   CBX  CBY  109.39  3.000
 48G  H72   CBX  CBW  109.28  3.000
 48G  H71   CBX  CBW  109.55  3.000
 48G  CBY   CBX  CBW  113.11  3.000
 48G  H74   CBY  H73  105.88  3.000
 48G  H74   CBY  CBZ  109.42  3.000
 48G  H73   CBY  CBZ  109.24  3.000
 48G  H74   CBY  CBX  109.22  3.000
 48G  H73   CBY  CBX  109.31  3.000
 48G  CBZ   CBY  CBX  113.49  3.000
 48G  H76   CBZ  H75  105.93  3.000
 48G  H76   CBZ  CCA  109.30  3.000
 48G  H75   CBZ  CCA  109.39  3.000
 48G  H76   CBZ  CBY  109.34  3.000
 48G  H75   CBZ  CBY  109.48  3.000
 48G  CCA   CBZ  CBY  113.15  3.000
 48G  H78   CCA  H77  105.89  3.000
 48G  H78   CCA  CCB  109.40  3.000
 48G  H77   CCA  CCB  109.28  3.000
 48G  H78   CCA  CBZ  109.22  3.000
 48G  H77   CCA  CBZ  109.31  3.000
 48G  CCB   CCA  CBZ  113.46  3.000
 48G  H80   CCB  H79  105.92  3.000
 48G  H80   CCB  CCC  109.28  3.000
 48G  H79   CCB  CCC  109.39  3.000
 48G  H80   CCB  CCA  109.36  3.000
 48G  H79   CCB  CCA  109.44  3.000
 48G  CCC   CCB  CCA  113.19  3.000
 48G  H82   CCC  H81  105.89  3.000
 48G  H82   CCC  CCD  109.40  3.000
 48G  H81   CCC  CCD  109.29  3.000
 48G  H82   CCC  CCB  109.24  3.000
 48G  H81   CCC  CCB  109.32  3.000
 48G  CCD   CCC  CCB  113.42  3.000
 48G  H84   CCD  H83  105.92  3.000
 48G  H84   CCD  CCE  109.27  3.000
 48G  H83   CCD  CCE  109.39  3.000
 48G  H84   CCD  CCC  109.36  3.000
 48G  H83   CCD  CCC  109.41  3.000
 48G  CCE   CCD  CCC  113.23  3.000
 48G  H86   CCE  H85  105.89  3.000
 48G  H86   CCE  CCF  109.35  3.000
 48G  H85   CCE  CCF  109.25  3.000
 48G  H86   CCE  CCD  109.29  3.000
 48G  H85   CCE  CCD  109.35  3.000
 48G  CCF   CCE  CCD  113.43  3.000
 48G  H88   CCF  H87  105.99  3.000
 48G  H88   CCF  CCG  109.54  3.000
 48G  H87   CCF  CCG  109.69  3.000
 48G  H88   CCF  CCE  109.25  3.000
 48G  H87   CCF  CCE  109.32  3.000
 48G  CCG   CCF  CCE  112.82  3.000
 48G  H91   CCG  H90  107.72  3.000
 48G  H91   CCG  H89  107.64  3.000
 48G  H90   CCG  H89  107.44  3.000
 48G  H91   CCG  CCF  111.70  3.000
 48G  H90   CCG  CCF  111.12  3.000
 48G  H89   CCG  CCF  111.02  3.000
 48G  H93   CBB  H92  107.50  3.000
 48G  H93   CBB  O1   111.42  3.000
 48G  H92   CBB  O1   110.41  3.000
 48G  H93   CBB  CBE  108.89  3.000
 48G  H92   CBB  CBE  109.54  3.000
 48G  O1    CBB  CBE  109.05  3.000
 48G  C1    O1   CBB  114.64  3.000
 48G  H94   C1   C2   109.91  3.000
 48G  H94   C1   O5   105.06  3.000
 48G  C2    C1   O5   109.73  3.000
 48G  H94   C1   O1   111.01  3.000
 48G  C2    C1   O1   108.96  3.000
 48G  O5    C1   O1   112.11  3.000
 48G  C1    O5   C5   114.06  3.000
 48G  H95   C2   O2   110.89  3.000
 48G  H95   C2   C1   106.75  3.000
 48G  O2    C2   C1   112.56  3.000
 48G  H95   C2   C3   108.32  3.000
 48G  O2    C2   C3   108.02  3.000
 48G  C1    C2   C3   110.23  3.000
 48G  H96   O2   C2   108.83  3.000
 48G  H97   O3   C3   108.26  3.000
 48G  H98   O4   C4   107.78  3.000
 48G  CCH   O6   C6   118.21  3.000
 48G  NCS   CCH  OCT  126.69  3.000
 48G  OCT   CCH  O6   124.19  3.000
 48G  NCS   CCH  O6   109.13  3.000
 48G  H99   NCS  CCR  117.80  3.000
 48G  H99   NCS  CCH  115.93  3.000
 48G  CCR   NCS  CCH  126.03  3.000
 48G  CCQ   CCR  CCI  119.84  3.000
 48G  CCI   CCR  NCS  117.76  3.000
 48G  CCQ   CCR  NCS  122.35  3.000
 48G  CCN   CCI  CCJ  118.40  3.000
 48G  CCJ   CCI  CCR  122.90  3.000
 48G  CCN   CCI  CCR  118.70  3.000
 48G  H100  CCJ  CCK  118.50  3.000
 48G  H100  CCJ  CCI  120.51  3.000
 48G  CCK   CCJ  CCI  120.98  3.000
 48G  H101  CCK  CCL  119.73  3.000
 48G  H101  CCK  CCJ  119.73  3.000
 48G  CCL   CCK  CCJ  120.54  3.000
 48G  H102  CCL  CCM  120.31  3.000
 48G  H102  CCL  CCK  119.83  3.000
 48G  CCM   CCL  CCK  119.86  3.000
 48G  H103  CCM  CCN  118.61  3.000
 48G  H103  CCM  CCL  120.34  3.000
 48G  CCN   CCM  CCL  121.05  3.000
 48G  CCO   CCN  CCM  121.03  3.000
 48G  CCM   CCN  CCI  119.16  3.000
 48G  CCO   CCN  CCI  119.81  3.000
 48G  H104  CCO  CCP  120.77  3.000
 48G  H104  CCO  CCN  119.28  3.000
 48G  CCP   CCO  CCN  119.95  3.000
 48G  H105  CCP  CCQ  118.61  3.000
 48G  H105  CCP  CCO  120.39  3.000
 48G  CCQ   CCP  CCO  120.98  3.000
 48G  H106  CCQ  CCP  118.73  3.000
 48G  H106  CCQ  CCR  120.58  3.000
 48G  CCP   CCQ  CCR  120.67  3.000
 48G  NBG   CAA  OBA  122.97  3.000
 48G  NBG   CAA  CAB  115.35  3.000
 48G  OBA   CAA  CAB  121.64  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
 48G  CONST_01  CCO   CCP  CCQ  CCR     0.00   0.0  0
 48G  CONST_02  CCO   CCN  CCI  CCR     0.00   0.0  0
 48G  CONST_03  CCM   CCN  CCI  CCR   180.00   0.0  0
 48G  CONST_04  CCK   CCJ  CCI  CCR   180.00   0.0  0
 48G  CONST_05  CCP   CCQ  CCR  CCI     0.00   0.0  0
 48G  CONST_06  CCP   CCO  CCN  CCI     0.00   0.0  0
 48G  CONST_07  CCL   CCM  CCN  CCI     0.00   0.0  0
 48G  CONST_08  CCL   CCK  CCJ  CCI     0.00   0.0  0
 48G  CONST_09  CCQ   CCR  CCI  CCJ   180.00   0.0  0
 48G  CONST_10  CCO   CCN  CCI  CCJ   180.00   0.0  0
 48G  CONST_11  CCM   CCN  CCI  CCJ     0.00   0.0  0
 48G  CONST_12  CCM   CCL  CCK  CCJ     0.00   0.0  0
 48G  CONST_13  CCN   CCI  CCJ  CCK     0.00   0.0  0
 48G  CONST_14  CCN   CCM  CCL  CCK     0.00   0.0  0
 48G  CONST_15  CCO   CCN  CCM  CCL   180.00   0.0  0
 48G  CONST_16  CCP   CCO  CCN  CCM   180.00   0.0  0
 48G  CONST_17  CCQ   CCP  CCO  CCN     0.00   0.0  0
 48G  CONST_18  CCQ   CCR  CCI  CCN     0.00   0.0  0
 48G  CONST_19  CCP   CCQ  CCR  NCS   180.00   0.0  0
 48G  CONST_20  CCN   CCI  CCR  NCS   180.00   0.0  0
 48G  CONST_21  CCJ   CCI  CCR  NCS     0.00   0.0  0
 48G  CONST_22  H105  CCP  CCQ  CCR   180.00   0.0  0
 48G  CONST_23  H100  CCJ  CCI  CCR     0.00   0.0  0
 48G  CONST_24  H106  CCQ  CCR  CCI   180.00   0.0  0
 48G  CONST_25  H104  CCO  CCN  CCI   180.00   0.0  0
 48G  CONST_26  H103  CCM  CCN  CCI   180.00   0.0  0
 48G  CONST_27  H101  CCK  CCJ  CCI   180.00   0.0  0
 48G  CONST_28  H102  CCL  CCK  CCJ   180.00   0.0  0
 48G  CONST_32  CCR   NCS  CCH  O6    180.00   0.0  0
 48G  CONST_33  CCR   NCS  CCH  OCT     0.00   0.0  0
 48G  CONST_34  CBE   NBG  CAA  CAB   180.00   0.0  0
 48G  CONST_35  CBE   NBG  CAA  OBA     0.00   0.0  0
 48G  CONST_36  H57   NBG  CAA  CAB     0.00   0.0  0
 48G  Var_01    H92   CBB  O1   C1     74.88  30.0  3
 48G  Var_02    NCS   CCH  O6   C6   -172.05  30.0  3
 48G  Var_03    CAW   CAX  CAY  CAZ  -179.98  30.0  1
 48G  Var_04    CAV   CAW  CAX  CAY   179.89  30.0  1
 48G  Var_05    CAU   CAV  CAW  CAX   179.88  30.0  1
 48G  Var_06    CAT   CAU  CAV  CAW  -179.87  30.0  1
 48G  Var_07    CAS   CAT  CAU  CAV   179.65  30.0  1
 48G  Var_08    CAR   CAS  CAT  CAU  -179.66  30.0  1
 48G  Var_09    CAQ   CAR  CAS  CAT   179.15  30.0  3
 48G  Var_10    CAP   CAQ  CAR  CAS  -179.40  30.0  3
 48G  Var_11    CAO   CAP  CAQ  CAR   177.85  30.0  3
 48G  Var_12    CAN   CAO  CAP  CAQ  -179.09  30.0  3
 48G  Var_13    CAM   CAN  CAO  CAP   174.57  30.0  3
 48G  Var_14    CAL   CAM  CAN  CAO  -179.18  30.0  3
 48G  Var_15    CAK   CAL  CAM  CAN   170.42  30.0  3
 48G  Var_16    CAJ   CAK  CAL  CAM  -179.71  30.0  3
 48G  Var_17    CAI   CAJ  CAK  CAL   172.53  30.0  3
 48G  Var_18    CAH   CAI  CAJ  CAK   179.75  30.0  3
 48G  Var_19    CAG   CAH  CAI  CAJ   175.11  30.0  2
 48G  Var_20    CAF   CAG  CAH  CAI   178.73  30.0  3
 48G  Var_21    CAE   CAF  CAG  CAH  -179.81  30.0  3
 48G  Var_22    CAD   CAE  CAF  CAG   177.60  30.0  1
 48G  Var_23    CAC   CAD  CAE  CAF  -175.85  30.0  3
 48G  Var_24    CAB   CAC  CAD  CAE   174.43  30.0  1
 48G  Var_25    CAA   CAB  CAC  CAD  -158.39  30.0  3
 48G  Var_26    OBA   CAA  CAB  CAC    37.40  30.0  1
 48G  Var_27    CBV   CBS  CBQ  CBM  -175.67  30.0  3
 48G  Var_28    CBW   CBV  CBS  CBQ  -178.54  30.0  3
 48G  Var_29    CBX   CBW  CBV  CBS  -176.80  30.0  3
 48G  Var_30    CBY   CBX  CBW  CBV  -179.25  30.0  3
 48G  Var_31    CBZ   CBY  CBX  CBW  -178.20  30.0  3
 48G  Var_32    CCA   CBZ  CBY  CBX  -179.54  30.0  3
 48G  Var_33    CCB   CCA  CBZ  CBY  -178.89  30.0  3
 48G  Var_34    CCC   CCB  CCA  CBZ  -179.76  30.0  3
 48G  Var_35    CCD   CCC  CCB  CCA  -179.28  30.0  1
 48G  Var_36    CCE   CCD  CCC  CCB  -179.93  30.0  3
 48G  Var_37    CCF   CCE  CCD  CCC  -179.47  30.0  1
 48G  Var_38    CCG   CCF  CCE  CCD   179.95  30.0  3
 48G  Var_39    H6    CAZ  CAY  CAX   -60.33  30.0  3
 48G  Var_40    H89   CCG  CCF  CCE   -59.57  30.0  3
 48G  Var_41    H3    C6   O6   CCH    53.73  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 48G  chir_01  C4   C5   O4   C3   positiv
 48G  chir_02  C5   O5   C4   C6   negativ
 48G  chir_03  C3   O3   C4   C2   negativ
 48G  chir_04  CBE  NBG  CBI  CBB  positiv
 48G  chir_05  CBI  OBK  CBE  CBM  negativ
 48G  chir_06  CBM  OBO  CBI  CBQ  negativ
 48G  chir_07  C1   O5   O1   C2   positiv
 48G  chir_08  C2   O2   C1   C3   negativ

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
 48G  plan-1  NCS   0.020
 48G  plan-1  CCR   0.020
 48G  plan-1  CCI   0.020
 48G  plan-1  CCJ   0.020
 48G  plan-1  CCK   0.020
 48G  plan-1  CCL   0.020
 48G  plan-1  CCM   0.020
 48G  plan-1  CCN   0.020
 48G  plan-1  CCO   0.020
 48G  plan-1  CCP   0.020
 48G  plan-1  CCQ   0.020
 48G  plan-1  H100  0.020
 48G  plan-1  H101  0.020
 48G  plan-1  H102  0.020
 48G  plan-1  H103  0.020
 48G  plan-1  H104  0.020
 48G  plan-1  H105  0.020
 48G  plan-1  H106  0.020
 48G  plan-2  CCH   0.020
 48G  plan-2  NCS   0.020
 48G  plan-2  CCR   0.020
 48G  plan-2  H99   0.020
 48G  plan-3  CAB   0.020
 48G  plan-3  OBA   0.020
 48G  plan-3  NBG   0.020
 48G  plan-3  CBE   0.020
 48G  plan-3  H57   0.020
 48G  plan-3  CAA   0.020
 48G  plan-4  O6    0.020
 48G  plan-4  CCH   0.020
 48G  plan-4  OCT   0.020
 48G  plan-4  NCS   0.020

