# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:29:55 2022
#   Inital geometry file: a 410 line input string
#   Ligand name: N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-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](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
#
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
 3GB  3GB  N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide  ligand  198  81  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3GB
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
 3GB  C     C  CH1   0   0.013    4.0208   -5.8026   2.0022
 3GB  N     N  NH1   0  -0.665    3.3752   -4.1134   0.3521
 3GB  O     O  OH1   0  -0.655    4.9396   -6.8235   2.2907
 3GB  C1    C  CH1   0   0.249    7.9923    6.8656   0.5676
 3GB  O1    O  O2    0  -0.501    8.0840    5.5206   0.2217
 3GB  C2    C  CH1   0  -0.022    6.5109    7.2564   0.5551
 3GB  O2    O  OH1   0  -0.665    5.7191    6.4282   1.3726
 3GB  C3    C  CH1   0   0.001    5.9733    7.1834  -0.8678
 3GB  O3    O  OH1   0  -0.679    4.6370    7.6232  -0.9435
 3GB  C4    C  CH1   0  -0.007    6.8104    8.0866  -1.7698
 3GB  O4    O  OH1   0  -0.676    6.6333    9.4433  -1.4351
 3GB  C5    C  CH1   0  -0.007    8.2835    7.7189  -1.6407
 3GB  O5    O  O2    0  -0.500    8.7136    7.7041  -0.2854
 3GB  C6    C  CH2   0  -0.163    9.1603    8.6991  -2.3937
 3GB  O6    O  OH1   0  -0.663   10.4779    8.2067  -2.4488
 3GB  CA    C  CH1   0  -0.155    4.2222   -5.2635   0.5660
 3GB  CB    C  CH2   0  -0.190    5.6765   -4.9117   0.2711
 3GB  CAL   C  CH1   0   0.289    8.5034    2.0911   0.0843
 3GB  CAM   C  CH1   0  -0.041    8.8446    3.0211  -1.0803
 3GB  CAN   C  CH1   0   0.037    9.8296    4.0764  -0.5855
 3GB  CAO   C  CH1   0  -0.018    9.2417    4.8129   0.6125
 3GB  CAP   C  CH1   0   0.004    8.8902    3.7684   1.6758
 3GB  CAQ   C  CH2   0  -0.167    8.2820    4.3758   2.9204
 3GB  OAR   O  OH1   0  -0.667    9.4644    2.3237  -2.1348
 3GB  OAS   O  OH1   0  -0.648   10.1761    4.9953  -1.5802
 3GB  OAU   O  O2    0  -0.468    7.9827    2.8217   1.1560
 3GB  OAV   O  OH1   0  -0.668    8.2426    3.3966   3.9300
 3GB  CAW   C  CH1   0  -0.037    5.8268   -1.5388   1.5479
 3GB  CAX   C  CH1   0   0.011    5.9921   -0.1713   0.8895
 3GB  CAY   C  CH1   0   0.018    7.4295   -0.0125   0.4065
 3GB  CAZ   C  CH1   0  -0.010    7.8124   -1.2023  -0.4899
 3GB  CBA   C  CH2   0  -0.167    9.2780   -1.1795  -0.8702
 3GB  CBB   C  CH1   0   0.298    6.2334   -2.6124   0.5455
 3GB  OBC   O  O2    0  -0.502    6.1199   -3.8616   1.1163
 3GB  OBE   O  OH1   0  -0.649    5.6847    0.8688   1.7726
 3GB  OBF   O  O2    0  -0.513    7.5485    1.1852  -0.3376
 3GB  OBG   O  O2    0  -0.491    7.5766   -2.4177   0.1913
 3GB  OBH   O  OH1   0  -0.669    9.5409   -2.2702  -1.7190
 3GB  CBI   C  CH3   0  -0.662   -9.8347  -18.0364  -1.1819
 3GB  CBJ   C  CH2   0  -0.419   -8.4695  -17.4374  -1.4908
 3GB  CBK   C  CH2   0  -0.406   -8.0816  -16.3227  -0.5270
 3GB  CBL   C  CH2   0  -0.411   -6.7170  -15.7144  -0.8245
 3GB  CBM   C  CH2   0  -0.411   -6.3275  -14.6043   0.1435
 3GB  CBN   C  CH2   0  -0.412   -4.9612  -13.9991  -0.1533
 3GB  CBO   C  CH2   0  -0.412   -4.5684  -12.8905   0.8150
 3GB  CBP   C  CH2   0  -0.412   -3.1982  -12.2931   0.5205
 3GB  CBQ   C  CH2   0  -0.412   -2.8021  -11.1838   1.4866
 3GB  CBR   C  CH2   0  -0.412   -1.4229  -10.6033   1.2003
 3GB  CBS   C  CH2   0  -0.414   -1.0251   -9.4894   2.1603
 3GB  CBT   C  CH2   0  -0.415    0.3740   -8.9481   1.8969
 3GB  CBU   C  CH2   0  -0.478    0.7665   -7.8134   2.8444
 3GB  CBW   C  C1    0  -0.253    2.5906   -6.2098   2.2261
 3GB  CCC   C  C     0   0.555    2.4053   -4.0234  -0.5777
 3GB  OCD   O  O     0  -0.497    2.1131   -4.9350  -1.3387
 3GB  CCE   C  CH2   0  -0.581    1.6981   -2.6857  -0.6144
 3GB  CCF   C  CH2   0  -0.413    0.1860   -2.8171  -0.7617
 3GB  CCG   C  CH2   0  -0.416   -0.5160   -1.4711  -0.6300
 3GB  CCH   C  CH2   0  -0.413   -2.0246   -1.5636  -0.8173
 3GB  CCI   C  CH2   0  -0.412   -2.7392   -0.2373  -0.5917
 3GB  CCJ   C  CH2   0  -0.412   -4.2453   -0.3218  -0.8039
 3GB  CCK   C  CH2   0  -0.412   -4.9686    0.9901  -0.5279
 3GB  CCL   C  CH2   0  -0.412   -6.4723    0.9082  -0.7587
 3GB  CCM   C  CH2   0  -0.412   -7.2026    2.2094  -0.4525
 3GB  CCN   C  CH2   0  -0.412   -8.7042    2.1284  -0.6969
 3GB  CCO   C  CH2   0  -0.412   -9.4400    3.4224  -0.3738
 3GB  CCP   C  CH2   0  -0.412  -10.9400    3.3410  -0.6278
 3GB  CCQ   C  CH2   0  -0.412  -11.6801    4.6305  -0.2967
 3GB  CCR   C  CH2   0  -0.412  -13.1789    4.5478  -0.5580
 3GB  CCS   C  CH2   0  -0.412  -13.9226    5.8346  -0.2247
 3GB  CCT   C  CH2   0  -0.412  -15.4202    5.7502  -0.4921
 3GB  CCU   C  CH2   0  -0.412  -16.1670    7.0356  -0.1600
 3GB  CCV   C  CH2   0  -0.412  -17.6634    6.9495  -0.4331
 3GB  CCW   C  CH2   0  -0.412  -18.4128    8.2341  -0.1036
 3GB  CCX   C  CH2   0  -0.412  -19.9081    8.1468  -0.3823
 3GB  CCY   C  CH2   0  -0.412  -20.6595    9.4308  -0.0552
 3GB  CCZ   C  CH2   0  -0.411  -22.1538    9.3430  -0.3394
 3GB  CDA   C  CH2   0  -0.406  -22.9065   10.6263  -0.0129
 3GB  CDB   C  CH2   0  -0.419  -24.4001   10.5406  -0.3023
 3GB  CDC   C  CH3   0  -0.662  -25.1422   11.8277   0.0292
 3GB  H     H  HCH1  0   0.239    4.2582   -4.9876   2.6974
 3GB  HN    H  HNH1  0   0.404    3.5579   -3.2988   0.9249
 3GB  HO    H  HOH1  0   0.448    4.7556   -7.5749   1.7150
 3GB  H1    H  HCH1  0   0.231    8.4162    7.0457   1.5650
 3GB  H2    H  HCH1  0   0.233    6.4539    8.2985   0.8919
 3GB  HO2   H  HOH1  0   0.462    5.7155    6.7865   2.2646
 3GB  H3    H  HCH1  0   0.221    6.0630    6.1505  -1.2334
 3GB  HO3   H  HOH1  0   0.453    4.1467    7.2227  -0.2170
 3GB  H4    H  HCH1  0   0.231    6.5180    7.9016  -2.8151
 3GB  HO4   H  HOH1  0   0.450    5.6861    9.6056  -1.3655
 3GB  H5    H  HCH1  0   0.241    8.4153    6.7256  -2.0822
 3GB  H6    H  HCH2  0   0.195    8.7348    8.8242  -3.3993
 3GB  H6A   H  HCH2  0   0.202    9.1190    9.6797  -1.9060
 3GB  HO6   H  HOH1  0   0.451   11.0267    8.8947  -2.8351
 3GB  HA    H  HCH1  0   0.267    3.9217   -6.0402  -0.1428
 3GB  HB    H  HCH2  0   0.245    6.3188   -5.7772   0.4360
 3GB  HBA   H  HCH2  0   0.242    5.7717   -4.6348  -0.7838
 3GB  HAL   H  HCH1  0   0.182    9.4274    1.5707   0.4044
 3GB  HAM   H  HCH1  0   0.235    7.9245    3.5169  -1.4177
 3GB  HAN   H  HCH1  0   0.211   10.7257    3.5491  -0.2159
 3GB  HAO   H  HCH1  0   0.254   10.0027    5.4880   1.0243
 3GB  HAP   H  HCH1  0   0.218    9.8335    3.2737   1.9641
 3GB  HAQ   H  HCH2  0   0.193    8.9004    5.2339   3.2192
 3GB  HAQA  H  HCH2  0   0.209    7.2847    4.7600   2.6833
 3GB  HOAR  H  HOH1  0   0.461    8.7865    1.8695  -2.6442
 3GB  HOAS  H  HOH1  0   0.448   10.5178    4.5047  -2.3351
 3GB  HOAV  H  HOH1  0   0.455    7.7289    3.7457   4.6632
 3GB  HAW   H  HCH1  0   0.250    6.4911   -1.5998   2.4196
 3GB  HAX   H  HCH1  0   0.209    5.3349   -0.1446   0.0029
 3GB  HAY   H  HCH1  0   0.242    8.0961    0.0017   1.2801
 3GB  HAZ   H  HCH1  0   0.228    7.2000   -1.1579  -1.4057
 3GB  HBAA  H  HCH2  0   0.207    9.5015   -0.2271  -1.3609
 3GB  HBAB  H  HCH2  0   0.198    9.8818   -1.2194   0.0476
 3GB  HBB   H  HCH1  0   0.189    5.5957   -2.5313  -0.3537
 3GB  HOBD  H  HOH1  0   0.472    4.4494   -2.0887   2.8118
 3GB  HOBE  H  HOH1  0   0.447    4.7837    0.7276   2.0831
 3GB  HOBH  H  HOH1  0   0.457   10.4436   -2.1854  -2.0379
 3GB  HBI   H  HCH3  0   0.215   -9.8616  -18.4534  -0.1732
 3GB  HBIA  H  HCH3  0   0.216  -10.6200  -17.2808  -1.2454
 3GB  HBIB  H  HCH3  0   0.225  -10.0905  -18.8372  -1.8767
 3GB  HBJ   H  HCH2  0   0.210   -7.7086  -18.2235  -1.4599
 3GB  HBJA  H  HCH2  0   0.209   -8.4616  -17.0495  -2.5143
 3GB  HBK   H  HCH2  0   0.206   -8.8445  -15.5365  -0.5568
 3GB  HBKA  H  HCH2  0   0.205   -8.0895  -16.7113   0.4978
 3GB  HBL   H  HCH2  0   0.206   -5.9558  -16.5022  -0.7982
 3GB  HBLA  H  HCH2  0   0.206   -6.7102  -15.3228  -1.8481
 3GB  HBM   H  HCH2  0   0.206   -7.0875  -13.8153   0.1166
 3GB  HBMA  H  HCH2  0   0.206   -6.3353  -14.9957   1.1670
 3GB  HBN   H  HCH2  0   0.206   -4.2022  -14.7891  -0.1275
 3GB  HBNA  H  HCH2  0   0.206   -4.9534  -13.6071  -1.1766
 3GB  HBO   H  HCH2  0   0.206   -5.3242  -12.0977   0.7862
 3GB  HBOA  H  HCH2  0   0.206   -4.5800  -13.2814   1.8388
 3GB  HBP   H  HCH2  0   0.206   -2.4435  -13.0871   0.5510
 3GB  HBPA  H  HCH2  0   0.206   -3.1851  -11.9042  -0.5040
 3GB  HBQ   H  HCH2  0   0.207   -3.5494  -10.3833   1.4478
 3GB  HBQA  H  HCH2  0   0.206   -2.8257  -11.5692   2.5121
 3GB  HBR   H  HCH2  0   0.207   -0.6772  -11.4051   1.2464
 3GB  HBRA  H  HCH2  0   0.207   -1.3947  -10.2243   0.1725
 3GB  HBS   H  HCH2  0   0.209   -1.7527   -8.6729   2.0934
 3GB  HBSA  H  HCH2  0   0.209   -1.0792   -9.8592   3.1903
 3GB  HBT   H  HCH2  0   0.214    1.0998   -9.7636   1.9877
 3GB  HBTA  H  HCH2  0   0.216    0.4442   -8.5927   0.8639
 3GB  HBU   H  HCH2  0   0.228    0.0986   -6.9600   2.6972
 3GB  HBUA  H  HCH2  0   0.226    0.6190   -8.1519   3.8763
 3GB  HBV   H  H     0   0.230    2.9289   -8.1661   2.8923
 3GB  HBW   H  H     0   0.240    1.8464   -5.4475   2.0143
 3GB  HCE   H  HCH2  0   0.241    1.9340   -2.0997   0.2773
 3GB  HCEA  H  HCH2  0   0.265    2.1005   -2.1215  -1.4623
 3GB  HCF   H  HCH2  0   0.224   -0.0527   -3.2665  -1.7283
 3GB  HCFA  H  HCH2  0   0.220   -0.2026   -3.4986   0.0016
 3GB  HCG   H  HCH2  0   0.211   -0.2988   -1.0494   0.3572
 3GB  HCGA  H  HCH2  0   0.212   -0.1008   -0.7659  -1.3583
 3GB  HCH   H  HCH2  0   0.209   -2.2418   -1.9303  -1.8265
 3GB  HCHA  H  HCH2  0   0.208   -2.4315   -2.3137  -0.1300
 3GB  HCI   H  HCH2  0   0.207   -2.5366    0.1135   0.4264
 3GB  HCIA  H  HCH2  0   0.207   -2.3202    0.5228  -1.2607
 3GB  HCJ   H  HCH2  0   0.207   -4.4471   -0.6411  -1.8325
 3GB  HCJA  H  HCH2  0   0.206   -4.6596   -1.1054  -0.1595
 3GB  HCK   H  HCH2  0   0.206   -4.7780    1.2989   0.5061
 3GB  HCL   H  HCH2  0   0.206   -6.6620    0.6191  -1.7984
 3GB  HCM   H  HCH2  0   0.206   -7.0209    2.4916   0.5906
 3GB  HCMA  H  HCH2  0   0.206   -6.7787    3.0168  -1.0603
 3GB  HCN   H  HCH2  0   0.206   -8.8850    1.8578  -1.7432
 3GB  HCNA  H  HCH2  0   0.206   -9.1260    1.3127  -0.0986
 3GB  HCO   H  HCH2  0   0.206   -9.2649    3.6887   0.6746
 3GB  HCOA  H  HCH2  0   0.206   -9.0150    4.2403  -0.9666
 3GB  HCP   H  HCH2  0   0.206  -11.1142    3.0804  -1.6778
 3GB  HCPA  H  HCH2  0   0.206  -11.3637    2.5187  -0.0401
 3GB  HCQ   H  HCH2  0   0.206  -11.5102    4.8884   0.7546
 3GB  HCQA  H  HCH2  0   0.206  -11.2544    5.4542  -0.8809
 3GB  HCR   H  HCH2  0   0.206  -13.3479    4.2918  -1.6100
 3GB  HCRA  H  HCH2  0   0.206  -13.6039    3.7221   0.0239
 3GB  HCS   H  HCH2  0   0.206  -13.7571    6.0890   0.8282
 3GB  HCSA  H  HCH2  0   0.206  -13.4961    6.6612  -0.8043
 3GB  HCT   H  HCH2  0   0.206  -15.5846    5.4958  -1.5452
 3GB  HCTA  H  HCH2  0   0.206  -15.8464    4.9231   0.0868
 3GB  HCU   H  HCH2  0   0.206  -16.0057    7.2889   0.8938
 3GB  HCUA  H  HCH2  0   0.206  -15.7394    7.8634  -0.7370
 3GB  HCV   H  HCH2  0   0.206  -17.8236    6.6952  -1.4869
 3GB  HCVA  H  HCH2  0   0.206  -18.0909    6.1218   0.1439
 3GB  HCW   H  HCH2  0   0.206  -18.2557    8.4873   0.9509
 3GB  HCWA  H  HCH2  0   0.206  -17.9839    9.0624  -0.6787
 3GB  HCX   H  HCH2  0   0.206  -20.0643    7.8926  -1.4367
 3GB  HCXA  H  HCH2  0   0.206  -20.3371    7.3186   0.1930
 3GB  HCY   H  HCH2  0   0.206  -20.5063    9.6837   0.9999
 3GB  HCYA  H  HCH2  0   0.206  -20.2289   10.2595  -0.6285
 3GB  HCZ   H  HCH2  0   0.206  -22.3063    9.0902  -1.3947
 3GB  HCZA  H  HCH2  0   0.206  -22.5844    8.5139   0.2335
 3GB  HDA   H  HCH2  0   0.205  -22.7575   10.8776   1.0433
 3GB  HDAA  H  HCH2  0   0.205  -22.4740   11.4566  -0.5828
 3GB  HDB   H  HCH2  0   0.210  -24.5487   10.2916  -1.3576
 3GB  HDBA  H  HCH2  0   0.210  -24.8309    9.7107   0.2668
 3GB  HDC   H  HCH3  0   0.215  -24.7439   12.6694  -0.5409
 3GB  HDCA  H  HCH3  0   0.225  -26.2061   11.7492  -0.1972
 3GB  HDCB  H  HCH3  0   0.215  -25.0474   12.0757   1.0883
 3GB  HCLA  H  HCH2  0   0.206   -6.8910    0.1045  -0.1425
 3GB  HCKA  H  HCH2  0   0.206   -4.5466    1.7796  -1.1599
 3GB  OBD   O  OH1   0  -0.669    4.4758   -1.6870   1.9385
 3GB  CBV   C  C1    0  -0.210    2.1921   -7.4005   2.6610

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
 3GB  C    O     single  1.403  0.020  1.403
 3GB  C    CA    single  1.547  0.020  1.547
 3GB  C    CBW   single  1.504  0.020  1.504
 3GB  N    CA    single  1.444  0.020  1.444
 3GB  N    CCC   single  1.347  0.020  1.347
 3GB  C1   O1    single  1.392  0.020  1.392
 3GB  C1   C2    single  1.532  0.020  1.532
 3GB  C1   O5    single  1.397  0.020  1.397
 3GB  O1   CAO   single  1.412  0.020  1.412
 3GB  C2   O2    single  1.408  0.020  1.408
 3GB  C2   C3    single  1.523  0.020  1.523
 3GB  C3   O3    single  1.409  0.020  1.409
 3GB  C3   C4    single  1.527  0.020  1.527
 3GB  C4   O4    single  1.409  0.020  1.409
 3GB  C4   C5    single  1.524  0.020  1.524
 3GB  C5   O5    single  1.422  0.020  1.422
 3GB  C5   C6    single  1.515  0.020  1.515
 3GB  C6   O6    single  1.408  0.020  1.408
 3GB  CA   CB    single  1.525  0.020  1.525
 3GB  CB   OBC   single  1.419  0.020  1.419
 3GB  CAL  CAM   single  1.529  0.020  1.529
 3GB  CAL  OAU   single  1.398  0.020  1.398
 3GB  CAL  OBF   single  1.382  0.020  1.382
 3GB  CAM  CAN   single  1.526  0.020  1.526
 3GB  CAM  OAR   single  1.408  0.020  1.408
 3GB  CAN  CAO   single  1.524  0.020  1.524
 3GB  CAN  OAS   single  1.398  0.020  1.398
 3GB  CAO  CAP   single  1.531  0.020  1.531
 3GB  CAP  CAQ   single  1.513  0.020  1.513
 3GB  CAP  OAU   single  1.411  0.020  1.411
 3GB  CAQ  OAV   single  1.407  0.020  1.407
 3GB  CAW  CAX   single  1.527  0.020  1.527
 3GB  CAW  CBB   single  1.524  0.020  1.524
 3GB  CAW  OBD   single  1.414  0.020  1.414
 3GB  CAX  CAY   single  1.525  0.020  1.525
 3GB  CAX  OBE   single  1.399  0.020  1.399
 3GB  CAY  CAZ   single  1.538  0.020  1.538
 3GB  CAY  OBF   single  1.415  0.020  1.415
 3GB  CAZ  CBA   single  1.514  0.020  1.514
 3GB  CAZ  OBG   single  1.413  0.020  1.413
 3GB  CBA  OBH   single  1.407  0.020  1.407
 3GB  CBB  OBC   single  1.378  0.020  1.378
 3GB  CBB  OBG   single  1.403  0.020  1.403
 3GB  CBI  CBJ   single  1.522  0.020  1.522
 3GB  CBJ  CBK   single  1.524  0.020  1.524
 3GB  CBK  CBL   single  1.523  0.020  1.523
 3GB  CBL  CBM   single  1.523  0.020  1.523
 3GB  CBM  CBN   single  1.524  0.020  1.524
 3GB  CBN  CBO   single  1.523  0.020  1.523
 3GB  CBO  CBP   single  1.524  0.020  1.524
 3GB  CBP  CBQ   single  1.523  0.020  1.523
 3GB  CBQ  CBR   single  1.524  0.020  1.524
 3GB  CBR  CBS   single  1.523  0.020  1.523
 3GB  CBS  CBT   single  1.523  0.020  1.523
 3GB  CBT  CBU   single  1.529  0.020  1.529
 3GB  CBU  CBV   single  1.496  0.020  1.496
 3GB  CBV  CBW   double  1.329  0.020  1.329
 3GB  CCC  OCD   double  1.223  0.020  1.223
 3GB  CCC  CCE   single  1.514  0.020  1.514
 3GB  CCE  CCF   single  1.525  0.020  1.525
 3GB  CCF  CCG   single  1.524  0.020  1.524
 3GB  CCG  CCH   single  1.523  0.020  1.523
 3GB  CCH  CCI   single  1.523  0.020  1.523
 3GB  CCI  CCJ   single  1.523  0.020  1.523
 3GB  CCJ  CCK   single  1.523  0.020  1.523
 3GB  CCK  CCL   single  1.523  0.020  1.523
 3GB  CCL  CCM   single  1.523  0.020  1.523
 3GB  CCM  CCN   single  1.524  0.020  1.524
 3GB  CCN  CCO   single  1.523  0.020  1.523
 3GB  CCO  CCP   single  1.524  0.020  1.524
 3GB  CCP  CCQ   single  1.523  0.020  1.523
 3GB  CCQ  CCR   single  1.524  0.020  1.524
 3GB  CCR  CCS   single  1.523  0.020  1.523
 3GB  CCS  CCT   single  1.524  0.020  1.524
 3GB  CCT  CCU   single  1.523  0.020  1.523
 3GB  CCU  CCV   single  1.524  0.020  1.524
 3GB  CCV  CCW   single  1.523  0.020  1.523
 3GB  CCW  CCX   single  1.524  0.020  1.524
 3GB  CCX  CCY   single  1.523  0.020  1.523
 3GB  CCY  CCZ   single  1.524  0.020  1.524
 3GB  CCZ  CDA   single  1.523  0.020  1.523
 3GB  CDA  CDB   single  1.524  0.020  1.524
 3GB  CDB  CDC   single  1.522  0.020  1.522
 3GB  C    H     single  0.970  0.020  1.090
 3GB  N    HN    single  0.860  0.020  1.020
 3GB  O    HO    single  0.850  0.020  0.980
 3GB  C1   H1    single  0.970  0.020  1.090
 3GB  C2   H2    single  0.970  0.020  1.090
 3GB  O2   HO2   single  0.850  0.020  0.980
 3GB  C3   H3    single  0.970  0.020  1.090
 3GB  O3   HO3   single  0.850  0.020  0.980
 3GB  C4   H4    single  0.970  0.020  1.090
 3GB  O4   HO4   single  0.850  0.020  0.980
 3GB  C5   H5    single  0.970  0.020  1.090
 3GB  C6   H6    single  0.970  0.020  1.090
 3GB  C6   H6A   single  0.970  0.020  1.090
 3GB  O6   HO6   single  0.850  0.020  0.980
 3GB  CA   HA    single  0.970  0.020  1.090
 3GB  CB   HB    single  0.970  0.020  1.090
 3GB  CB   HBA   single  0.970  0.020  1.090
 3GB  CAL  HAL   single  0.970  0.020  1.090
 3GB  CAM  HAM   single  0.970  0.020  1.090
 3GB  CAN  HAN   single  0.970  0.020  1.090
 3GB  CAO  HAO   single  0.970  0.020  1.090
 3GB  CAP  HAP   single  0.970  0.020  1.090
 3GB  CAQ  HAQ   single  0.970  0.020  1.090
 3GB  CAQ  HAQA  single  0.970  0.020  1.090
 3GB  OAR  HOAR  single  0.850  0.020  0.980
 3GB  OAS  HOAS  single  0.850  0.020  0.980
 3GB  OAV  HOAV  single  0.850  0.020  0.980
 3GB  CAW  HAW   single  0.970  0.020  1.090
 3GB  CAX  HAX   single  0.970  0.020  1.090
 3GB  CAY  HAY   single  0.970  0.020  1.090
 3GB  CAZ  HAZ   single  0.970  0.020  1.090
 3GB  CBA  HBAA  single  0.970  0.020  1.090
 3GB  CBA  HBAB  single  0.970  0.020  1.090
 3GB  CBB  HBB   single  0.970  0.020  1.090
 3GB  OBD  HOBD  single  0.850  0.020  0.980
 3GB  OBE  HOBE  single  0.850  0.020  0.980
 3GB  OBH  HOBH  single  0.850  0.020  0.980
 3GB  CBI  HBI   single  0.970  0.020  1.090
 3GB  CBI  HBIA  single  0.970  0.020  1.090
 3GB  CBI  HBIB  single  0.970  0.020  1.090
 3GB  CBJ  HBJ   single  0.970  0.020  1.090
 3GB  CBJ  HBJA  single  0.970  0.020  1.090
 3GB  CBK  HBK   single  0.970  0.020  1.090
 3GB  CBK  HBKA  single  0.970  0.020  1.090
 3GB  CBL  HBL   single  0.970  0.020  1.090
 3GB  CBL  HBLA  single  0.970  0.020  1.090
 3GB  CBM  HBM   single  0.970  0.020  1.090
 3GB  CBM  HBMA  single  0.970  0.020  1.090
 3GB  CBN  HBN   single  0.970  0.020  1.090
 3GB  CBN  HBNA  single  0.970  0.020  1.090
 3GB  CBO  HBO   single  0.970  0.020  1.090
 3GB  CBO  HBOA  single  0.970  0.020  1.090
 3GB  CBP  HBP   single  0.970  0.020  1.090
 3GB  CBP  HBPA  single  0.970  0.020  1.090
 3GB  CBQ  HBQ   single  0.970  0.020  1.090
 3GB  CBQ  HBQA  single  0.970  0.020  1.090
 3GB  CBR  HBR   single  0.970  0.020  1.090
 3GB  CBR  HBRA  single  0.970  0.020  1.090
 3GB  CBS  HBS   single  0.970  0.020  1.090
 3GB  CBS  HBSA  single  0.970  0.020  1.090
 3GB  CBT  HBT   single  0.970  0.020  1.090
 3GB  CBT  HBTA  single  0.970  0.020  1.090
 3GB  CBU  HBU   single  0.970  0.020  1.090
 3GB  CBU  HBUA  single  0.970  0.020  1.090
 3GB  CBV  HBV   single  0.930  0.020  1.080
 3GB  CBW  HBW   single  0.930  0.020  1.080
 3GB  CCE  HCE   single  0.970  0.020  1.090
 3GB  CCE  HCEA  single  0.970  0.020  1.090
 3GB  CCF  HCF   single  0.970  0.020  1.090
 3GB  CCF  HCFA  single  0.970  0.020  1.090
 3GB  CCG  HCG   single  0.970  0.020  1.090
 3GB  CCG  HCGA  single  0.970  0.020  1.090
 3GB  CCH  HCH   single  0.970  0.020  1.090
 3GB  CCH  HCHA  single  0.970  0.020  1.090
 3GB  CCI  HCI   single  0.970  0.020  1.090
 3GB  CCI  HCIA  single  0.970  0.020  1.090
 3GB  CCJ  HCJ   single  0.970  0.020  1.090
 3GB  CCJ  HCJA  single  0.970  0.020  1.090
 3GB  CCK  HCK   single  0.970  0.020  1.090
 3GB  CCL  HCL   single  0.970  0.020  1.090
 3GB  CCM  HCM   single  0.970  0.020  1.090
 3GB  CCM  HCMA  single  0.970  0.020  1.090
 3GB  CCN  HCN   single  0.970  0.020  1.090
 3GB  CCN  HCNA  single  0.970  0.020  1.090
 3GB  CCO  HCO   single  0.970  0.020  1.090
 3GB  CCO  HCOA  single  0.970  0.020  1.090
 3GB  CCP  HCP   single  0.970  0.020  1.090
 3GB  CCP  HCPA  single  0.970  0.020  1.090
 3GB  CCQ  HCQ   single  0.970  0.020  1.090
 3GB  CCQ  HCQA  single  0.970  0.020  1.090
 3GB  CCR  HCR   single  0.970  0.020  1.090
 3GB  CCR  HCRA  single  0.970  0.020  1.090
 3GB  CCS  HCS   single  0.970  0.020  1.090
 3GB  CCS  HCSA  single  0.970  0.020  1.090
 3GB  CCT  HCT   single  0.970  0.020  1.090
 3GB  CCT  HCTA  single  0.970  0.020  1.090
 3GB  CCU  HCU   single  0.970  0.020  1.090
 3GB  CCU  HCUA  single  0.970  0.020  1.090
 3GB  CCV  HCV   single  0.970  0.020  1.090
 3GB  CCV  HCVA  single  0.970  0.020  1.090
 3GB  CCW  HCW   single  0.970  0.020  1.090
 3GB  CCW  HCWA  single  0.970  0.020  1.090
 3GB  CCX  HCX   single  0.970  0.020  1.090
 3GB  CCX  HCXA  single  0.970  0.020  1.090
 3GB  CCY  HCY   single  0.970  0.020  1.090
 3GB  CCY  HCYA  single  0.970  0.020  1.090
 3GB  CCZ  HCZ   single  0.970  0.020  1.090
 3GB  CCZ  HCZA  single  0.970  0.020  1.090
 3GB  CDA  HDA   single  0.970  0.020  1.090
 3GB  CDA  HDAA  single  0.970  0.020  1.090
 3GB  CDB  HDB   single  0.970  0.020  1.090
 3GB  CDB  HDBA  single  0.970  0.020  1.090
 3GB  CDC  HDC   single  0.970  0.020  1.090
 3GB  CDC  HDCA  single  0.970  0.020  1.090
 3GB  CDC  HDCB  single  0.970  0.020  1.090
 3GB  CCL  HCLA  single  0.970  0.020  1.090
 3GB  CCK  HCKA  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
 3GB  H     C    CBW   108.22  3.000
 3GB  H     C    CA    107.52  3.000
 3GB  CBW   C    CA    110.88  3.000
 3GB  H     C    O     105.57  3.000
 3GB  CBW   C    O     113.27  3.000
 3GB  CA    C    O     111.04  3.000
 3GB  HN    N    CCC   117.83  3.000
 3GB  HN    N    CA    116.81  3.000
 3GB  CCC   N    CA    125.30  3.000
 3GB  HO    O    C     108.61  3.000
 3GB  H1    C1   O5    104.88  3.000
 3GB  H1    C1   C2    109.80  3.000
 3GB  O5    C1   C2    109.95  3.000
 3GB  H1    C1   O1    111.01  3.000
 3GB  O5    C1   O1    113.23  3.000
 3GB  C2    C1   O1    107.95  3.000
 3GB  CAO   O1   C1    118.01  3.000
 3GB  H2    C2   C3    108.31  3.000
 3GB  H2    C2   O2    110.58  3.000
 3GB  C3    C2   O2    108.41  3.000
 3GB  H2    C2   C1    106.87  3.000
 3GB  C3    C2   C1    109.68  3.000
 3GB  O2    C2   C1    112.90  3.000
 3GB  HO2   O2   C2    108.77  3.000
 3GB  H3    C3   C4    108.34  3.000
 3GB  H3    C3   O3    110.66  3.000
 3GB  C4    C3   O3    107.67  3.000
 3GB  H3    C3   C2    109.09  3.000
 3GB  C4    C3   C2    109.28  3.000
 3GB  O3    C3   C2    111.72  3.000
 3GB  HO3   O3   C3    108.20  3.000
 3GB  H4    C4   C5    107.26  3.000
 3GB  H4    C4   O4    110.74  3.000
 3GB  C5    C4   O4    109.50  3.000
 3GB  H4    C4   C3    108.42  3.000
 3GB  C5    C4   C3    109.71  3.000
 3GB  O4    C4   C3    111.13  3.000
 3GB  HO4   O4   C4    107.64  3.000
 3GB  H5    C5   C6    108.46  3.000
 3GB  H5    C5   O5    109.78  3.000
 3GB  C6    C5   O5    107.78  3.000
 3GB  H5    C5   C4    107.53  3.000
 3GB  C6    C5   C4    111.17  3.000
 3GB  O5    C5   C4    112.07  3.000
 3GB  C5    O5   C1    115.60  3.000
 3GB  H6A   C6   H6    106.90  3.000
 3GB  H6A   C6   O6    111.45  3.000
 3GB  H6    C6   O6    111.49  3.000
 3GB  H6A   C6   C5    109.62  3.000
 3GB  H6    C6   C5    107.71  3.000
 3GB  O6    C6   C5    109.56  3.000
 3GB  HO6   O6   C6    107.45  3.000
 3GB  HA    CA   CB    107.49  3.000
 3GB  HA    CA   N     107.97  3.000
 3GB  CB    CA   N     110.30  3.000
 3GB  HA    CA   C     108.57  3.000
 3GB  CB    CA   C     112.58  3.000
 3GB  N     CA   C     109.79  3.000
 3GB  HBA   CB   HB    107.18  3.000
 3GB  HBA   CB   OBC   111.07  3.000
 3GB  HB    CB   OBC   108.25  3.000
 3GB  HBA   CB   CA    109.12  3.000
 3GB  HB    CB   CA    110.45  3.000
 3GB  OBC   CB   CA    110.70  3.000
 3GB  HAL   CAL  OBF   110.88  3.000
 3GB  HAL   CAL  OAU   109.55  3.000
 3GB  OBF   CAL  OAU   108.61  3.000
 3GB  HAL   CAL  CAM   108.66  3.000
 3GB  OBF   CAL  CAM   108.69  3.000
 3GB  OAU   CAL  CAM   110.44  3.000
 3GB  HAM   CAM  OAR   111.24  3.000
 3GB  HAM   CAM  CAN   109.16  3.000
 3GB  OAR   CAM  CAN   107.53  3.000
 3GB  HAM   CAM  CAL   108.76  3.000
 3GB  OAR   CAM  CAL   111.56  3.000
 3GB  CAN   CAM  CAL   108.53  3.000
 3GB  HAN   CAN  OAS   110.56  3.000
 3GB  HAN   CAN  CAO   106.31  3.000
 3GB  OAS   CAN  CAO   109.71  3.000
 3GB  HAN   CAN  CAM   107.60  3.000
 3GB  OAS   CAN  CAM   112.58  3.000
 3GB  CAO   CAN  CAM   109.88  3.000
 3GB  HAO   CAO  CAP   108.55  3.000
 3GB  HAO   CAO  CAN   108.95  3.000
 3GB  CAP   CAO  CAN   107.74  3.000
 3GB  HAO   CAO  O1    111.35  3.000
 3GB  CAP   CAO  O1    110.23  3.000
 3GB  CAN   CAO  O1    109.93  3.000
 3GB  HAP   CAP  OAU   110.20  3.000
 3GB  HAP   CAP  CAQ   107.99  3.000
 3GB  OAU   CAP  CAQ   108.30  3.000
 3GB  HAP   CAP  CAO   106.92  3.000
 3GB  OAU   CAP  CAO   110.46  3.000
 3GB  CAQ   CAP  CAO   112.94  3.000
 3GB  HAQA  CAQ  HAQ   107.31  3.000
 3GB  HAQA  CAQ  OAV   111.97  3.000
 3GB  HAQ   CAQ  OAV   111.35  3.000
 3GB  HAQA  CAQ  CAP   109.21  3.000
 3GB  HAQ   CAQ  CAP   108.12  3.000
 3GB  OAV   CAQ  CAP   108.80  3.000
 3GB  HOAR  OAR  CAM   108.68  3.000
 3GB  HOAS  OAS  CAN   108.11  3.000
 3GB  CAP   OAU  CAL   113.18  3.000
 3GB  HOAV  OAV  CAQ   108.04  3.000
 3GB  HAW   CAW  OBD   110.68  3.000
 3GB  HAW   CAW  CBB   108.77  3.000
 3GB  OBD   CAW  CBB   111.27  3.000
 3GB  HAW   CAW  CAX   109.07  3.000
 3GB  OBD   CAW  CAX   108.44  3.000
 3GB  CBB   CAW  CAX   108.57  3.000
 3GB  HAX   CAX  OBE   111.00  3.000
 3GB  HAX   CAX  CAY   107.72  3.000
 3GB  OBE   CAX  CAY   109.26  3.000
 3GB  HAX   CAX  CAW   107.67  3.000
 3GB  OBE   CAX  CAW   111.71  3.000
 3GB  CAY   CAX  CAW   109.39  3.000
 3GB  HAY   CAY  OBF   110.86  3.000
 3GB  HAY   CAY  CAZ   108.80  3.000
 3GB  OBF   CAY  CAZ   109.11  3.000
 3GB  HAY   CAY  CAX   108.75  3.000
 3GB  OBF   CAY  CAX   109.51  3.000
 3GB  CAZ   CAY  CAX   109.80  3.000
 3GB  HAZ   CAZ  OBG   110.03  3.000
 3GB  HAZ   CAZ  CBA   109.17  3.000
 3GB  OBG   CAZ  CBA   107.19  3.000
 3GB  HAZ   CAZ  CAY   108.34  3.000
 3GB  OBG   CAZ  CAY   110.05  3.000
 3GB  CBA   CAZ  CAY   112.06  3.000
 3GB  HBAB  CBA  HBAA  107.08  3.000
 3GB  HBAB  CBA  OBH   111.90  3.000
 3GB  HBAA  CBA  OBH   111.47  3.000
 3GB  HBAB  CBA  CAZ   108.75  3.000
 3GB  HBAA  CBA  CAZ   108.87  3.000
 3GB  OBH   CBA  CAZ   108.70  3.000
 3GB  HBB   CBB  OBG   109.69  3.000
 3GB  HBB   CBB  OBC   110.85  3.000
 3GB  OBG   CBB  OBC   108.01  3.000
 3GB  HBB   CBB  CAW   109.24  3.000
 3GB  OBG   CBB  CAW   108.89  3.000
 3GB  OBC   CBB  CAW   110.13  3.000
 3GB  CBB   OBC  CB    116.73  3.000
 3GB  HOBE  OBE  CAX   107.47  3.000
 3GB  CAY   OBF  CAL   116.90  3.000
 3GB  CBB   OBG  CAZ   113.63  3.000
 3GB  HOBH  OBH  CBA   107.90  3.000
 3GB  HBIB  CBI  HBIA  107.60  3.000
 3GB  HBIB  CBI  HBI   107.60  3.000
 3GB  HBIA  CBI  HBI   107.48  3.000
 3GB  HBIB  CBI  CBJ   111.71  3.000
 3GB  HBIA  CBI  CBJ   111.16  3.000
 3GB  HBI   CBI  CBJ   111.09  3.000
 3GB  HBJA  CBJ  HBJ   106.01  3.000
 3GB  HBJA  CBJ  CBK   109.29  3.000
 3GB  HBJ   CBJ  CBK   109.31  3.000
 3GB  HBJA  CBJ  CBI   109.61  3.000
 3GB  HBJ   CBJ  CBI   109.58  3.000
 3GB  CBK   CBJ  CBI   112.81  3.000
 3GB  HBKA  CBK  HBK   105.95  3.000
 3GB  HBKA  CBK  CBL   109.31  3.000
 3GB  HBK   CBK  CBL   109.38  3.000
 3GB  HBKA  CBK  CBJ   109.28  3.000
 3GB  HBK   CBK  CBJ   109.29  3.000
 3GB  CBL   CBK  CBJ   113.37  3.000
 3GB  HBLA  CBL  HBL   105.97  3.000
 3GB  HBLA  CBL  CBM   109.36  3.000
 3GB  HBL   CBL  CBM   109.33  3.000
 3GB  HBLA  CBL  CBK   109.31  3.000
 3GB  HBL   CBL  CBK   109.30  3.000
 3GB  CBM   CBL  CBK   113.32  3.000
 3GB  HBMA  CBM  HBM   105.97  3.000
 3GB  HBMA  CBM  CBN   109.28  3.000
 3GB  HBM   CBM  CBN   109.34  3.000
 3GB  HBMA  CBM  CBL   109.35  3.000
 3GB  HBM   CBM  CBL   109.38  3.000
 3GB  CBN   CBM  CBL   113.26  3.000
 3GB  HBNA  CBN  HBN   105.96  3.000
 3GB  HBNA  CBN  CBO   109.35  3.000
 3GB  HBN   CBN  CBO   109.33  3.000
 3GB  HBNA  CBN  CBM   109.29  3.000
 3GB  HBN   CBN  CBM   109.28  3.000
 3GB  CBO   CBN  CBM   113.36  3.000
 3GB  HBOA  CBO  HBO   105.98  3.000
 3GB  HBOA  CBO  CBP   109.27  3.000
 3GB  HBO   CBO  CBP   109.36  3.000
 3GB  HBOA  CBO  CBN   109.36  3.000
 3GB  HBO   CBO  CBN   109.39  3.000
 3GB  CBP   CBO  CBN   113.23  3.000
 3GB  HBPA  CBP  HBP   105.96  3.000
 3GB  HBPA  CBP  CBQ   109.35  3.000
 3GB  HBP   CBP  CBQ   109.32  3.000
 3GB  HBPA  CBP  CBO   109.30  3.000
 3GB  HBP   CBP  CBO   109.26  3.000
 3GB  CBQ   CBP  CBO   113.38  3.000
 3GB  HBQA  CBQ  HBQ   105.99  3.000
 3GB  HBQA  CBQ  CBR   109.23  3.000
 3GB  HBQ   CBQ  CBR   109.42  3.000
 3GB  HBQA  CBQ  CBP   109.37  3.000
 3GB  HBQ   CBQ  CBP   109.40  3.000
 3GB  CBR   CBQ  CBP   113.18  3.000
 3GB  HBRA  CBR  HBR   105.97  3.000
 3GB  HBRA  CBR  CBS   109.36  3.000
 3GB  HBR   CBR  CBS   109.32  3.000
 3GB  HBRA  CBR  CBQ   109.35  3.000
 3GB  HBR   CBR  CBQ   109.23  3.000
 3GB  CBS   CBR  CBQ   113.36  3.000
 3GB  HBSA  CBS  HBS   106.03  3.000
 3GB  HBSA  CBS  CBT   109.14  3.000
 3GB  HBS   CBS  CBT   109.55  3.000
 3GB  HBSA  CBS  CBR   109.43  3.000
 3GB  HBS   CBS  CBR   109.45  3.000
 3GB  CBT   CBS  CBR   113.00  3.000
 3GB  HBTA  CBT  HBT   106.11  3.000
 3GB  HBTA  CBT  CBU   109.11  3.000
 3GB  HBT   CBT  CBU   109.32  3.000
 3GB  HBTA  CBT  CBS   109.73  3.000
 3GB  HBT   CBT  CBS   109.25  3.000
 3GB  CBU   CBT  CBS   113.09  3.000
 3GB  HBUA  CBU  HBU   106.59  3.000
 3GB  HBUA  CBU  CBV   109.21  3.000
 3GB  HBU   CBU  CBV   110.50  3.000
 3GB  HBUA  CBU  CBT   108.64  3.000
 3GB  HBU   CBU  CBT   109.80  3.000
 3GB  CBV   CBU  CBT   111.93  3.000
 3GB  HBW   CBW  CBV   119.15  3.000
 3GB  HBW   CBW  C     115.63  3.000
 3GB  CBV   CBW  C     125.21  3.000
 3GB  CCE   CCC  OCD   122.14  3.000
 3GB  CCE   CCC  N     114.35  3.000
 3GB  OCD   CCC  N     123.50  3.000
 3GB  HCEA  CCE  HCE   106.03  3.000
 3GB  HCEA  CCE  CCF   109.51  3.000
 3GB  HCE   CCE  CCF   109.82  3.000
 3GB  HCEA  CCE  CCC   107.61  3.000
 3GB  HCE   CCE  CCC   110.69  3.000
 3GB  CCF   CCE  CCC   112.93  3.000
 3GB  HCFA  CCF  HCF   106.46  3.000
 3GB  HCFA  CCF  CCG   109.03  3.000
 3GB  HCF   CCF  CCG   109.83  3.000
 3GB  HCFA  CCF  CCE   109.77  3.000
 3GB  HCF   CCF  CCE   109.72  3.000
 3GB  CCG   CCF  CCE   111.86  3.000
 3GB  HCGA  CCG  HCG   106.03  3.000
 3GB  HCGA  CCG  CCH   109.44  3.000
 3GB  HCG   CCG  CCH   109.31  3.000
 3GB  HCGA  CCG  CCF   109.66  3.000
 3GB  HCG   CCG  CCF   109.07  3.000
 3GB  CCH   CCG  CCF   113.08  3.000
 3GB  HCHA  CCH  HCH   105.97  3.000
 3GB  HCHA  CCH  CCI   109.20  3.000
 3GB  HCH   CCH  CCI   109.56  3.000
 3GB  HCHA  CCH  CCG   109.40  3.000
 3GB  HCH   CCH  CCG   109.27  3.000
 3GB  CCI   CCH  CCG   113.18  3.000
 3GB  HCIA  CCI  HCI   105.93  3.000
 3GB  HCIA  CCI  CCJ   109.36  3.000
 3GB  HCI   CCI  CCJ   109.27  3.000
 3GB  HCIA  CCI  CCH   109.52  3.000
 3GB  HCI   CCI  CCH   109.24  3.000
 3GB  CCJ   CCI  CCH   113.26  3.000
 3GB  HCJA  CCJ  HCJ   105.91  3.000
 3GB  HCJA  CCJ  CCK   109.25  3.000
 3GB  HCJ   CCJ  CCK   109.49  3.000
 3GB  HCJA  CCJ  CCI   109.36  3.000
 3GB  HCJ   CCJ  CCI   109.21  3.000
 3GB  CCK   CCJ  CCI   113.35  3.000
 3GB  HCKA  CCK  HCK   105.91  3.000
 3GB  HCKA  CCK  CCL   109.36  3.000
 3GB  HCK   CCK  CCL   109.26  3.000
 3GB  HCKA  CCK  CCJ   109.46  3.000
 3GB  HCK   CCK  CCJ   109.34  3.000
 3GB  CCL   CCK  CCJ   113.26  3.000
 3GB  HCLA  CCL  HCL   105.90  3.000
 3GB  HCLA  CCL  CCM   109.28  3.000
 3GB  HCL   CCL  CCM   109.45  3.000
 3GB  HCLA  CCL  CCK   109.35  3.000
 3GB  HCL   CCL  CCK   109.20  3.000
 3GB  CCM   CCL  CCK   113.38  3.000
 3GB  HCMA  CCM  HCM   105.91  3.000
 3GB  HCMA  CCM  CCN   109.36  3.000
 3GB  HCM   CCM  CCN   109.25  3.000
 3GB  HCMA  CCM  CCL   109.42  3.000
 3GB  HCM   CCM  CCL   109.38  3.000
 3GB  CCN   CCM  CCL   113.26  3.000
 3GB  HCNA  CCN  HCN   105.90  3.000
 3GB  HCNA  CCN  CCO   109.30  3.000
 3GB  HCN   CCN  CCO   109.43  3.000
 3GB  HCNA  CCN  CCM   109.35  3.000
 3GB  HCN   CCN  CCM   109.20  3.000
 3GB  CCO   CCN  CCM   113.38  3.000
 3GB  HCOA  CCO  HCO   105.92  3.000
 3GB  HCOA  CCO  CCP   109.36  3.000
 3GB  HCO   CCO  CCP   109.26  3.000
 3GB  HCOA  CCO  CCN   109.39  3.000
 3GB  HCO   CCO  CCN   109.40  3.000
 3GB  CCP   CCO  CCN   113.25  3.000
 3GB  HCPA  CCP  HCP   105.90  3.000
 3GB  HCPA  CCP  CCQ   109.32  3.000
 3GB  HCP   CCP  CCQ   109.41  3.000
 3GB  HCPA  CCP  CCO   109.35  3.000
 3GB  HCP   CCP  CCO   109.21  3.000
 3GB  CCQ   CCP  CCO   113.38  3.000
 3GB  HCQA  CCQ  HCQ   105.92  3.000
 3GB  HCQA  CCQ  CCR   109.36  3.000
 3GB  HCQ   CCQ  CCR   109.26  3.000
 3GB  HCQA  CCQ  CCP   109.37  3.000
 3GB  HCQ   CCQ  CCP   109.42  3.000
 3GB  CCR   CCQ  CCP   113.25  3.000
 3GB  HCRA  CCR  HCR   105.90  3.000
 3GB  HCRA  CCR  CCS   109.33  3.000
 3GB  HCR   CCR  CCS   109.39  3.000
 3GB  HCRA  CCR  CCQ   109.35  3.000
 3GB  HCR   CCR  CCQ   109.21  3.000
 3GB  CCS   CCR  CCQ   113.38  3.000
 3GB  HCSA  CCS  HCS   105.92  3.000
 3GB  HCSA  CCS  CCT   109.36  3.000
 3GB  HCS   CCS  CCT   109.27  3.000
 3GB  HCSA  CCS  CCR   109.36  3.000
 3GB  HCS   CCS  CCR   109.43  3.000
 3GB  CCT   CCS  CCR   113.25  3.000
 3GB  HCTA  CCT  HCT   105.90  3.000
 3GB  HCTA  CCT  CCU   109.33  3.000
 3GB  HCT   CCT  CCU   109.39  3.000
 3GB  HCTA  CCT  CCS   109.35  3.000
 3GB  HCT   CCT  CCS   109.21  3.000
 3GB  CCU   CCT  CCS   113.38  3.000
 3GB  HCUA  CCU  HCU   105.92  3.000
 3GB  HCUA  CCU  CCV   109.36  3.000
 3GB  HCU   CCU  CCV   109.27  3.000
 3GB  HCUA  CCU  CCT   109.35  3.000
 3GB  HCU   CCU  CCT   109.43  3.000
 3GB  CCV   CCU  CCT   113.25  3.000
 3GB  HCVA  CCV  HCV   105.90  3.000
 3GB  HCVA  CCV  CCW   109.34  3.000
 3GB  HCV   CCV  CCW   109.38  3.000
 3GB  HCVA  CCV  CCU   109.35  3.000
 3GB  HCV   CCV  CCU   109.21  3.000
 3GB  CCW   CCV  CCU   113.38  3.000
 3GB  HCWA  CCW  HCW   105.92  3.000
 3GB  HCWA  CCW  CCX   109.36  3.000
 3GB  HCW   CCW  CCX   109.27  3.000
 3GB  HCWA  CCW  CCV   109.35  3.000
 3GB  HCW   CCW  CCV   109.42  3.000
 3GB  CCX   CCW  CCV   113.26  3.000
 3GB  HCXA  CCX  HCX   105.91  3.000
 3GB  HCXA  CCX  CCY   109.34  3.000
 3GB  HCX   CCX  CCY   109.38  3.000
 3GB  HCXA  CCX  CCW   109.36  3.000
 3GB  HCX   CCX  CCW   109.22  3.000
 3GB  CCY   CCX  CCW   113.36  3.000
 3GB  HCYA  CCY  HCY   105.92  3.000
 3GB  HCYA  CCY  CCZ   109.35  3.000
 3GB  HCY   CCY  CCZ   109.27  3.000
 3GB  HCYA  CCY  CCX   109.35  3.000
 3GB  HCY   CCY  CCX   109.41  3.000
 3GB  CCZ   CCY  CCX   113.28  3.000
 3GB  HCZA  CCZ  HCZ   105.91  3.000
 3GB  HCZA  CCZ  CDA   109.34  3.000
 3GB  HCZ   CCZ  CDA   109.39  3.000
 3GB  HCZA  CCZ  CCY   109.35  3.000
 3GB  HCZ   CCZ  CCY   109.23  3.000
 3GB  CDA   CCZ  CCY   113.34  3.000
 3GB  HDAA  CDA  HDA   105.89  3.000
 3GB  HDAA  CDA  CDB   109.31  3.000
 3GB  HDA   CDA  CDB   109.22  3.000
 3GB  HDAA  CDA  CCZ   109.38  3.000
 3GB  HDA   CDA  CCZ   109.42  3.000
 3GB  CDB   CDA  CCZ   113.34  3.000
 3GB  HDBA  CDB  HDB   105.99  3.000
 3GB  HDBA  CDB  CDC   109.64  3.000
 3GB  HDB   CDB  CDC   109.64  3.000
 3GB  HDBA  CDB  CDA   109.25  3.000
 3GB  HDB   CDB  CDA   109.21  3.000
 3GB  CDC   CDB  CDA   112.89  3.000
 3GB  HDCB  CDC  HDCA  107.60  3.000
 3GB  HDCB  CDC  HDC   107.44  3.000
 3GB  HDCA  CDC  HDC   107.63  3.000
 3GB  HDCB  CDC  CDB   111.16  3.000
 3GB  HDCA  CDC  CDB   111.68  3.000
 3GB  HDC   CDC  CDB   111.12  3.000
 3GB  HOBD  OBD  CAW   108.71  3.000
 3GB  HBV   CBV  CBW   119.82  3.000
 3GB  HBV   CBV  CBU   115.18  3.000
 3GB  CBW   CBV  CBU   124.99  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
 3GB  CONST_01  OCD  CCC  N    CA      0.00   0.0  0
 3GB  CONST_02  CCE  CCC  N    CA    180.00   0.0  0
 3GB  CONST_03  HN   N    CCC  OCD   180.00   0.0  0
 3GB  Var_01    HB   CB   OBC  CBB   134.34  30.0  1
 3GB  Var_02    CBU  CBV  CBW  C    -178.13   0.0  2
 3GB  Var_03    CCF  CCE  CCC  N    -137.08  30.0  3
 3GB  Var_04    CBL  CBK  CBJ  CBI   179.99  30.0  3
 3GB  Var_05    CBM  CBL  CBK  CBJ  -179.74  30.0  3
 3GB  Var_06    CBN  CBM  CBL  CBK   179.86  30.0  3
 3GB  Var_07    CBO  CBN  CBM  CBL  -179.89  30.0  3
 3GB  Var_08    CBP  CBO  CBN  CBM   179.66  30.0  3
 3GB  Var_09    CBQ  CBP  CBO  CBN   179.98  30.0  3
 3GB  Var_10    CBR  CBQ  CBP  CBO   179.17  30.0  3
 3GB  Var_11    CBS  CBR  CBQ  CBP   179.75  30.0  3
 3GB  Var_12    CBT  CBS  CBR  CBQ   178.01  30.0  3
 3GB  Var_13    CBU  CBT  CBS  CBR   179.03  30.0  3
 3GB  Var_14    CBV  CBU  CBT  CBS   173.92  30.0  3
 3GB  Var_15    CBW  CBV  CBU  CBT   115.30  30.0  3
 3GB  Var_16    CCG  CCF  CCE  CCC   173.22  30.0  3
 3GB  Var_17    CCH  CCG  CCF  CCE   178.15  30.0  3
 3GB  Var_18    CCI  CCH  CCG  CCF   176.04  30.0  3
 3GB  Var_19    CCJ  CCI  CCH  CCG   178.93  30.0  3
 3GB  Var_20    CCK  CCJ  CCI  CCH   177.83  30.0  3
 3GB  Var_21    CCL  CCK  CCJ  CCI   179.23  30.0  3
 3GB  Var_22    CCM  CCL  CCK  CCJ   178.67  30.0  3
 3GB  Var_23    CCN  CCM  CCL  CCK   179.45  30.0  3
 3GB  Var_24    CCO  CCN  CCM  CCL   179.23  30.0  3
 3GB  Var_25    CCP  CCO  CCN  CCM   179.63  30.0  3
 3GB  Var_26    CCQ  CCP  CCO  CCN   179.61  30.0  3
 3GB  Var_27    CCR  CCQ  CCP  CCO   179.73  30.0  3
 3GB  Var_28    CCS  CCR  CCQ  CCP   179.86  30.0  3
 3GB  Var_29    CCT  CCS  CCR  CCQ   179.78  30.0  3
 3GB  Var_30    CCU  CCT  CCS  CCR  -180.00  30.0  3
 3GB  Var_31    CCV  CCU  CCT  CCS   179.80  30.0  3
 3GB  Var_32    CCW  CCV  CCU  CCT  -179.93  30.0  3
 3GB  Var_33    CCX  CCW  CCV  CCU   179.79  30.0  3
 3GB  Var_34    CCY  CCX  CCW  CCV  -179.93  30.0  3
 3GB  Var_35    CCZ  CCY  CCX  CCW   179.79  30.0  3
 3GB  Var_36    CDA  CCZ  CCY  CCX  -179.99  30.0  3
 3GB  Var_37    CDB  CDA  CCZ  CCY   179.77  30.0  3
 3GB  Var_38    CDC  CDB  CDA  CCZ   179.93  30.0  3
 3GB  Var_39    HBI  CBI  CBJ  CBK   -59.37  30.0  3
 3GB  Var_40    HDC  CDC  CDB  CDA    59.06  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
 3GB  chir_01  C    O    CA   CBW  negativ
 3GB  chir_02  C1   O1   C2   O5   positiv
 3GB  chir_03  C2   O2   C1   C3   negativ
 3GB  chir_04  C3   O3   C2   C4   positiv
 3GB  chir_05  C4   O4   C5   C3   negativ
 3GB  chir_06  C5   O5   C4   C6   negativ
 3GB  chir_07  CA   C    N    CB   negativ
 3GB  chir_08  CAL  CAM  OAU  OBF  negativ
 3GB  chir_09  CAM  OAR  CAL  CAN  negativ
 3GB  chir_10  CAN  OAS  CAM  CAO  positiv
 3GB  chir_11  CAO  O1   CAP  CAN  negativ
 3GB  chir_12  CAP  OAU  CAO  CAQ  negativ
 3GB  chir_13  CAW  CAX  CBB  OBD  positiv
 3GB  chir_14  CAX  OBE  CAW  CAY  positiv
 3GB  chir_15  CAY  OBF  CAZ  CAX  positiv
 3GB  chir_16  CAZ  OBG  CAY  CBA  negativ
 3GB  chir_17  CBB  OBC  OBG  CAW  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3GB  plan-1  N    0.020
 3GB  plan-1  CA   0.020
 3GB  plan-1  CCC  0.020
 3GB  plan-1  OCD  0.020
 3GB  plan-1  CCE  0.020
 3GB  plan-1  HN   0.020
 3GB  plan-2  C    0.020
 3GB  plan-2  CBU  0.020
 3GB  plan-2  CBW  0.020
 3GB  plan-2  HBV  0.020
 3GB  plan-2  HBW  0.020
 3GB  plan-2  CBV  0.020

