# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 18:16:45 2022
#   Inital geometry file: a 245 line input string
#   Ligand name: (2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)nn5)[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
 QSG  QSG  '(2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)'  ligand  110  62  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QSG
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
 QSG  N2    N  NH1   0  -0.616  67.5224  29.4591    6.2084
 QSG  N8    N  N     0  -0.305  78.7455  26.5891    1.3295
 QSG  N7    N  N     0  -0.092  78.1141  27.2036    2.2645
 QSG  N6    N  NR5   0  -0.273  76.9025  27.4973    1.8159
 QSG  N9    N  NH1   0  -0.618  79.2345  26.6084   -1.8435
 QSG  N5    N  N     0  -0.302  69.6362  28.7523    4.2618
 QSG  N4    N  N     0  -0.103  70.7717  28.2983    3.8553
 QSG  N3    N  NR5   0  -0.272  71.7092  28.7678    4.6588
 QSG  C21   C  CR5   0   0.163  77.9435  26.4746    0.2474
 QSG  C20   C  CR15  0  -0.075  76.7448  27.0647    0.5515
 QSG  C30   C  CH1   0  -0.005  83.4228  31.1785   -8.5084
 QSG  C29   C  CH1   0   0.033  82.0531  31.6640   -8.0498
 QSG  C31   C  CH1   0  -0.003  83.2786  29.7366   -9.0100
 QSG  C27   C  CH1   0   0.208  81.4533  29.3020   -7.6012
 QSG  C28   C  CH1   0  -0.035  81.4888  30.7153   -7.0010
 QSG  C32   C  CH2   0  -0.192  84.5973  29.0982   -9.4167
 QSG  C26   C  C     0   0.502  81.3484  28.1001   -5.4495
 QSG  C25   C  CH1   0  -0.084  80.4107  27.2713   -4.5705
 QSG  C24   C  CH1   0  -0.087  79.7950  28.2453   -3.5500
 QSG  C23   C  C     0   0.518  78.7531  27.5100   -2.7040
 QSG  C16   C  CH1   0   0.014  74.6401  27.4480    2.9015
 QSG  C19   C  CH1   0   0.021  73.6282  28.6027    3.0524
 QSG  C17   C  CH1   0  -0.159  75.9646  28.1771    2.6756
 QSG  C18   C  CH2   0  -0.165  75.4994  29.5336    2.1414
 QSG  C15   C  CH2   0  -0.159  73.3858  26.9315    4.7328
 QSG  C14   C  CH1   0  -0.157  73.0976  28.4128    4.4737
 QSG  C11   C  CH2   0  -0.367  68.7233  30.2434    6.0554
 QSG  C12   C  CR5   0   0.146  69.8284  29.5204    5.3551
 QSG  C13   C  CR15  0  -0.065  71.1718  29.5345    5.6245
 QSG  C4    C  CH1   0  -0.018  58.8987  27.9248    8.4437
 QSG  C3    C  CH1   0   0.035  59.4537  27.8709    9.8614
 QSG  C5    C  CH1   0  -0.007  59.8313  27.1139    7.5379
 QSG  C1    C  CH1   0   0.212  61.7170  27.5335    8.8797
 QSG  C2    C  CH1   0  -0.035  60.9011  28.3501    9.8874
 QSG  C6    C  CH2   0  -0.165  59.3856  27.1250    6.0920
 QSG  C7    C  C     0   0.518  64.1238  27.2217    8.5922
 QSG  C8    C  CH1   0  -0.090  65.4711  27.9456    8.5347
 QSG  C9    C  CH1   0  -0.085  66.0643  27.7543    7.1409
 QSG  C10   C  C     0   0.513  67.4196  28.4630    7.0919
 QSG  O31   O  O2    0  -0.490  82.7294  28.8951   -8.0146
 QSG  O28   O  OH1   0  -0.681  80.1885  31.1430   -6.6772
 QSG  O29   O  OH1   0  -0.665  82.1596  32.9809   -7.5788
 QSG  O32   O  OH1   0  -0.666  85.1949  29.9183  -10.3919
 QSG  O23   O  O     0  -0.473  77.5637  27.7434   -2.8544
 QSG  O24   O  OH1   0  -0.662  79.1965  29.3411   -4.1795
 QSG  O25   O  OH1   0  -0.656  79.3676  26.6501   -5.2712
 QSG  O18   O  O2    0  -0.478  74.3416  29.8089    2.8952
 QSG  O15   O  O2    0  -0.477  74.6273  26.7134    4.1040
 QSG  O5    O  O2    0  -0.485  61.1486  27.6223    7.5956
 QSG  O2    O  OH1   0  -0.664  61.3812  28.1652   11.1971
 QSG  O3    O  OH1   0  -0.663  58.6299  28.6242   10.7093
 QSG  O6    O  OH1   0  -0.664  60.1909  26.2329    5.3604
 QSG  O10   O  O     0  -0.489  68.3249  28.1122    7.8338
 QSG  O9    O  OH1   0  -0.661  65.1440  28.2350    6.1946
 QSG  O8    O  OH1   0  -0.659  65.3772  29.3219    8.7947
 QSG  HN2   H  HNH1  0   0.406  66.7165  29.6913    5.6513
 QSG  HN9   H  HNH1  0   0.413  80.2303  26.5357   -1.7067
 QSG  HC20  H  HCR5  0   0.321  75.8366  27.1901   -0.0143
 QSG  HC30  H  HCH1  0   0.240  83.7383  31.8017   -9.3546
 QSG  HC29  H  HCH1  0   0.209  81.3940  31.6187   -8.9332
 QSG  HC31  H  HCH1  0   0.218  82.6142  29.7580   -9.8897
 QSG  HC27  H  HCH1  0   0.236  80.7683  29.3246   -8.4621
 QSG  HC28  H  HCH1  0   0.235  82.1424  30.7281   -6.1231
 QSG  H32A  H  HCH2  0   0.203  85.2341  28.9811   -8.5306
 QSG  H32B  H  HCH2  0   0.220  84.3949  28.0905   -9.8005
 QSG  HC25  H  HCH1  0   0.270  81.0338  26.5472   -4.0329
 QSG  HC24  H  HCH1  0   0.288  80.5997  28.6100   -2.9040
 QSG  HC16  H  HCH1  0   0.272  74.3871  26.8027    2.0523
 QSG  HC19  H  HCH1  0   0.271  72.8225  28.5285    2.3151
 QSG  HC17  H  HCH1  0   0.313  76.4718  28.3102    3.6322
 QSG  H18B  H  HCH2  0   0.267  76.2303  30.3247    2.3053
 QSG  H18A  H  HCH2  0   0.232  75.2828  29.4781    1.0666
 QSG  H15B  H  HCH2  0   0.264  73.4769  26.6983    5.7930
 QSG  H15A  H  HCH2  0   0.229  72.5929  26.3072    4.3025
 QSG  HC14  H  HCH1  0   0.310  73.6777  29.0300    5.1612
 QSG  H11B  H  HCH2  0   0.281  68.4491  31.1345    5.4899
 QSG  H11A  H  HCH2  0   0.265  69.0797  30.5870    7.0280
 QSG  HC13  H  HCR5  0   0.313  71.7584  30.0097    6.3928
 QSG  HC4   H  HCH1  0   0.242  57.9146  27.4372    8.4408
 QSG  HC3   H  HCH1  0   0.214  59.4548  26.8087   10.1580
 QSG  HC5   H  HCH1  0   0.219  59.8130  26.0711    7.8969
 QSG  HC1   H  HCH1  0   0.223  61.7387  26.4872    9.2134
 QSG  HC2   H  HCH1  0   0.230  60.9374  29.4095    9.5947
 QSG  HC6A  H  HCH2  0   0.203  58.3264  26.8353    6.0636
 QSG  HC6B  H  HCH2  0   0.201  59.4526  28.1464    5.6974
 QSG  HC8   H  HCH1  0   0.279  66.1277  27.4413    9.2521
 QSG  HC9   H  HCH1  0   0.277  66.2620  26.6854    7.0060
 QSG  HO28  H  HOH1  0   0.450  79.9061  30.6949   -5.8702
 QSG  HO29  H  HOH1  0   0.447  81.2862  33.2588   -7.2836
 QSG  HO32  H  HOH1  0   0.460  86.0509  29.5447  -10.6186
 QSG  HO24  H  HOH1  0   0.452  78.2535  29.1439   -4.2741
 QSG  HO25  H  HOH1  0   0.470  79.6738  25.8026   -5.6101
 QSG  HO2   H  HOH1  0   0.457  62.1756  28.6945   11.3171
 QSG  HO3   H  HOH1  0   0.448  58.9919  28.5685   11.5997
 QSG  HO6   H  HOH1  0   0.454  59.9305  26.2842    4.4365
 QSG  HO9   H  HOH1  0   0.469  65.2088  27.7065    5.3931
 QSG  HO8   H  HOH1  0   0.469  65.4694  29.4710    9.7410
 QSG  O7    O  O     0  -0.478  64.0707  26.0117    8.4588
 QSG  N1    N  NH1   0  -0.673  63.0582  28.0126    8.8152
 QSG  C22   C  CH2   0  -0.400  78.3806  25.7913   -1.0050
 QSG  O4    O  OH1   0  -0.668  58.8041  29.2714    8.0435
 QSG  O26   O  O     0  -0.471  82.3853  28.5366   -4.9806
 QSG  N10   N  NH1   0  -0.675  80.9050  28.3334   -6.6966
 QSG  HN1   H  HNH1  0   0.405  63.2181  29.0106    8.8230
 QSG  H22B  H  HCH2  0   0.274  77.5112  25.4743   -1.5792
 QSG  H22A  H  HCH2  0   0.286  78.9421  24.8928   -0.7513
 QSG  HO4   H  HOH1  0   0.457  58.0992  29.3593    7.3961
 QSG  O30   O  OH1   0  -0.670  84.3270  31.2814   -7.4347
 QSG  HN10  H  HNH1  0   0.409  80.0362  27.8941   -6.9589
 QSG  HO30  H  HOH1  0   0.456  85.2218  31.2945   -7.7866

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
 QSG  N2   C11   single    1.442  0.020  1.442
 QSG  N2   C10   single    1.335  0.020  1.335
 QSG  N8   N7    aromatic  1.285  0.020  1.285
 QSG  N8   C21   aromatic  1.352  0.020  1.352
 QSG  N7   N6    aromatic  1.325  0.020  1.325
 QSG  N6   C20   aromatic  1.346  0.020  1.346
 QSG  N6   C17   single    1.443  0.020  1.443
 QSG  N10  C27   single    1.434  0.020  1.434
 QSG  N10  C26   single    1.344  0.020  1.344
 QSG  N9   C22   single    1.449  0.020  1.449
 QSG  N9   C23   single    1.336  0.020  1.336
 QSG  N5   N4    aromatic  1.289  0.020  1.289
 QSG  N5   C12   aromatic  1.350  0.020  1.350
 QSG  N4   N3    aromatic  1.321  0.020  1.321
 QSG  N3   C14   single    1.445  0.020  1.445
 QSG  N3   C13   aromatic  1.345  0.020  1.345
 QSG  N1   C1    single    1.426  0.020  1.426
 QSG  N1   C7    single    1.346  0.020  1.346
 QSG  C22  C21   single    1.492  0.020  1.492
 QSG  C21  C20   aromatic  1.370  0.020  1.370
 QSG  C30  C29   single    1.524  0.020  1.524
 QSG  C30  C31   single    1.533  0.020  1.533
 QSG  C30  O30   single    1.407  0.020  1.407
 QSG  C29  C28   single    1.523  0.020  1.523
 QSG  C29  O29   single    1.403  0.020  1.403
 QSG  C31  C32   single    1.521  0.020  1.521
 QSG  C31  O31   single    1.414  0.020  1.414
 QSG  C27  C28   single    1.536  0.020  1.536
 QSG  C27  O31   single    1.402  0.020  1.402
 QSG  C28  O28   single    1.407  0.020  1.407
 QSG  C32  O32   single    1.407  0.020  1.407
 QSG  C26  C25   single    1.529  0.020  1.529
 QSG  C26  O26   double    1.219  0.020  1.219
 QSG  C25  C24   single    1.539  0.020  1.539
 QSG  C25  O25   single    1.402  0.020  1.402
 QSG  C24  C23   single    1.530  0.020  1.530
 QSG  C24  O24   single    1.398  0.020  1.398
 QSG  C23  O23   double    1.221  0.020  1.221
 QSG  C16  C19   single    1.543  0.020  1.543
 QSG  C16  C17   single    1.529  0.020  1.529
 QSG  C16  O15   single    1.409  0.020  1.409
 QSG  C19  C14   single    1.529  0.020  1.529
 QSG  C19  O18   single    1.410  0.020  1.410
 QSG  C17  C18   single    1.530  0.020  1.530
 QSG  C18  O18   single    1.409  0.020  1.409
 QSG  C15  C14   single    1.531  0.020  1.531
 QSG  C15  O15   single    1.409  0.020  1.409
 QSG  C11  C12   single    1.495  0.020  1.495
 QSG  C12  C13   aromatic  1.370  0.020  1.370
 QSG  C4   C3    single    1.523  0.020  1.523
 QSG  C4   C5    single    1.532  0.020  1.532
 QSG  C4   O4    single    1.408  0.020  1.408
 QSG  C3   C2    single    1.525  0.020  1.525
 QSG  C3   O3    single    1.402  0.020  1.402
 QSG  C5   C6    single    1.513  0.020  1.513
 QSG  C5   O5    single    1.413  0.020  1.413
 QSG  C1   C2    single    1.532  0.020  1.532
 QSG  C1   O5    single    1.407  0.020  1.407
 QSG  C2   O2    single    1.407  0.020  1.407
 QSG  C6   O6    single    1.407  0.020  1.407
 QSG  C7   C8    single    1.531  0.020  1.531
 QSG  C7   O7    double    1.218  0.020  1.218
 QSG  C8   C9    single    1.527  0.020  1.527
 QSG  C8   O8    single    1.404  0.020  1.404
 QSG  C9   C10   single    1.530  0.020  1.530
 QSG  C9   O9    single    1.405  0.020  1.405
 QSG  C10  O10   double    1.222  0.020  1.222
 QSG  N2   HN2   single    0.860  0.020  1.020
 QSG  N10  HN10  single    0.860  0.020  1.020
 QSG  N9   HN9   single    0.860  0.020  1.020
 QSG  N1   HN1   single    0.860  0.020  1.020
 QSG  C22  H22B  single    0.970  0.020  1.090
 QSG  C22  H22A  single    0.970  0.020  1.090
 QSG  C20  HC20  single    0.930  0.020  1.080
 QSG  C30  HC30  single    0.970  0.020  1.090
 QSG  C29  HC29  single    0.970  0.020  1.090
 QSG  C31  HC31  single    0.970  0.020  1.090
 QSG  C27  HC27  single    0.970  0.020  1.090
 QSG  C28  HC28  single    0.970  0.020  1.090
 QSG  C32  H32A  single    0.970  0.020  1.090
 QSG  C32  H32B  single    0.970  0.020  1.090
 QSG  C25  HC25  single    0.970  0.020  1.090
 QSG  C24  HC24  single    0.970  0.020  1.090
 QSG  C16  HC16  single    0.970  0.020  1.090
 QSG  C19  HC19  single    0.970  0.020  1.090
 QSG  C17  HC17  single    0.970  0.020  1.090
 QSG  C18  H18B  single    0.970  0.020  1.090
 QSG  C18  H18A  single    0.970  0.020  1.090
 QSG  C15  H15B  single    0.970  0.020  1.090
 QSG  C15  H15A  single    0.970  0.020  1.090
 QSG  C14  HC14  single    0.970  0.020  1.090
 QSG  C11  H11B  single    0.970  0.020  1.090
 QSG  C11  H11A  single    0.970  0.020  1.090
 QSG  C13  HC13  single    0.930  0.020  1.080
 QSG  C4   HC4   single    0.970  0.020  1.090
 QSG  C3   HC3   single    0.970  0.020  1.090
 QSG  C5   HC5   single    0.970  0.020  1.090
 QSG  C1   HC1   single    0.970  0.020  1.090
 QSG  C2   HC2   single    0.970  0.020  1.090
 QSG  C6   HC6A  single    0.970  0.020  1.090
 QSG  C6   HC6B  single    0.970  0.020  1.090
 QSG  C8   HC8   single    0.970  0.020  1.090
 QSG  C9   HC9   single    0.970  0.020  1.090
 QSG  O28  HO28  single    0.850  0.020  0.980
 QSG  O29  HO29  single    0.850  0.020  0.980
 QSG  O30  HO30  single    0.850  0.020  0.980
 QSG  O32  HO32  single    0.850  0.020  0.980
 QSG  O24  HO24  single    0.850  0.020  0.980
 QSG  O25  HO25  single    0.850  0.020  0.980
 QSG  O2   HO2   single    0.850  0.020  0.980
 QSG  O3   HO3   single    0.850  0.020  0.980
 QSG  O4   HO4   single    0.850  0.020  0.980
 QSG  O6   HO6   single    0.850  0.020  0.980
 QSG  O9   HO9   single    0.850  0.020  0.980
 QSG  O8   HO8   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QSG  HN2   N2   C10   118.46  3.000
 QSG  HN2   N2   C11   118.83  3.000
 QSG  C10   N2   C11   122.67  3.000
 QSG  C21   N8   N7    109.37  3.000
 QSG  N6    N7   N8    108.00  3.000
 QSG  C17   N6   C20   129.44  3.000
 QSG  C17   N6   N7    119.82  3.000
 QSG  C20   N6   N7    110.74  3.000
 QSG  HN9   N9   C23   119.48  3.000
 QSG  HN9   N9   C22   117.58  3.000
 QSG  C23   N9   C22   122.74  3.000
 QSG  C12   N5   N4    109.30  3.000
 QSG  N3    N4   N5    107.96  3.000
 QSG  C13   N3   C14   128.02  3.000
 QSG  C13   N3   N4    110.84  3.000
 QSG  C14   N3   N4    121.11  3.000
 QSG  C20   C21  C22   129.77  3.000
 QSG  C20   C21  N8    107.75  3.000
 QSG  C22   C21  N8    122.48  3.000
 QSG  HC20  C20  C21   132.15  3.000
 QSG  HC20  C20  N6    123.70  3.000
 QSG  C21   C20  N6    104.15  3.000
 QSG  HC30  C30  O30   111.23  3.000
 QSG  HC30  C30  C31   107.99  3.000
 QSG  O30   C30  C31   112.25  3.000
 QSG  HC30  C30  C29   108.03  3.000
 QSG  O30   C30  C29   108.94  3.000
 QSG  C31   C30  C29   108.27  3.000
 QSG  HC29  C29  O29   110.66  3.000
 QSG  HC29  C29  C28   107.74  3.000
 QSG  O29   C29  C28   112.44  3.000
 QSG  HC29  C29  C30   106.44  3.000
 QSG  O29   C29  C30   109.38  3.000
 QSG  C28   C29  C30   109.99  3.000
 QSG  HC31  C31  O31   109.82  3.000
 QSG  HC31  C31  C32   108.51  3.000
 QSG  O31   C31  C32   105.97  3.000
 QSG  HC31  C31  C30   107.42  3.000
 QSG  O31   C31  C30   111.45  3.000
 QSG  C32   C31  C30   113.63  3.000
 QSG  HC27  C27  O31   109.99  3.000
 QSG  HC27  C27  C28   107.53  3.000
 QSG  O31   C27  C28   111.19  3.000
 QSG  HC27  C27  N10   105.62  3.000
 QSG  O31   C27  N10   109.75  3.000
 QSG  C28   C27  N10   112.57  3.000
 QSG  HC28  C28  O28   111.34  3.000
 QSG  HC28  C28  C27   109.75  3.000
 QSG  O28   C28  C27   110.39  3.000
 QSG  HC28  C28  C29   108.90  3.000
 QSG  O28   C28  C29   108.16  3.000
 QSG  C27   C28  C29   108.22  3.000
 QSG  H32B  C32  H32A  106.95  3.000
 QSG  H32B  C32  O32   111.79  3.000
 QSG  H32A  C32  O32   112.04  3.000
 QSG  H32B  C32  C31   108.62  3.000
 QSG  H32A  C32  C31   109.40  3.000
 QSG  O32   C32  C31   107.99  3.000
 QSG  O26   C26  C25   119.64  3.000
 QSG  O26   C26  N10   125.13  3.000
 QSG  C25   C26  N10   115.16  3.000
 QSG  HC25  C25  O25   112.05  3.000
 QSG  HC25  C25  C24   108.68  3.000
 QSG  O25   C25  C24   108.31  3.000
 QSG  HC25  C25  C26   106.94  3.000
 QSG  O25   C25  C26   114.15  3.000
 QSG  C24   C25  C26   106.46  3.000
 QSG  HC24  C24  O24   108.62  3.000
 QSG  HC24  C24  C23   109.53  3.000
 QSG  O24   C24  C23   109.51  3.000
 QSG  HC24  C24  C25   107.95  3.000
 QSG  O24   C24  C25   111.63  3.000
 QSG  C23   C24  C25   109.56  3.000
 QSG  O23   C23  C24   120.20  3.000
 QSG  O23   C23  N9    123.99  3.000
 QSG  C24   C23  N9    115.79  3.000
 QSG  HC16  C16  O15   110.62  3.000
 QSG  HC16  C16  C17   111.48  3.000
 QSG  O15   C16  C17   112.50  3.000
 QSG  HC16  C16  C19   111.40  3.000
 QSG  O15   C16  C19   107.50  3.000
 QSG  C17   C16  C19   103.04  3.000
 QSG  HC19  C19  O18   110.81  3.000
 QSG  HC19  C19  C14   111.23  3.000
 QSG  O18   C19  C14   112.67  3.000
 QSG  HC19  C19  C16   111.48  3.000
 QSG  O18   C19  C16   107.31  3.000
 QSG  C14   C19  C16   103.04  3.000
 QSG  HC17  C17  C18   109.83  3.000
 QSG  HC17  C17  C16   109.35  3.000
 QSG  C18   C17  C16   102.19  3.000
 QSG  HC17  C17  N6    106.12  3.000
 QSG  C18   C17  N6    114.04  3.000
 QSG  C16   C17  N6    115.26  3.000
 QSG  H18A  C18  H18B  108.44  3.000
 QSG  H18A  C18  O18   111.81  3.000
 QSG  H18B  C18  O18   109.21  3.000
 QSG  H18A  C18  C17   110.91  3.000
 QSG  H18B  C18  C17   112.78  3.000
 QSG  O18   C18  C17   103.66  3.000
 QSG  H15A  C15  H15B  108.68  3.000
 QSG  H15A  C15  O15   111.95  3.000
 QSG  H15B  C15  O15   109.12  3.000
 QSG  H15A  C15  C14   110.37  3.000
 QSG  H15B  C15  C14   112.81  3.000
 QSG  O15   C15  C14   103.90  3.000
 QSG  HC14  C14  C15   109.91  3.000
 QSG  HC14  C14  C19   109.33  3.000
 QSG  C15   C14  C19   102.25  3.000
 QSG  HC14  C14  N3    106.93  3.000
 QSG  C15   C14  N3    113.38  3.000
 QSG  C19   C14  N3    114.97  3.000
 QSG  H11A  C11  H11B  106.67  3.000
 QSG  H11A  C11  C12   109.17  3.000
 QSG  H11B  C11  C12   109.77  3.000
 QSG  H11A  C11  N2    110.40  3.000
 QSG  H11B  C11  N2    106.86  3.000
 QSG  C12   C11  N2    113.72  3.000
 QSG  C13   C12  C11   128.88  3.000
 QSG  C13   C12  N5    107.74  3.000
 QSG  C11   C12  N5    123.32  3.000
 QSG  HC13  C13  C12   132.75  3.000
 QSG  HC13  C13  N3    123.09  3.000
 QSG  C12   C13  N3    104.16  3.000
 QSG  HC4   C4   O4    111.32  3.000
 QSG  HC4   C4   C5    107.99  3.000
 QSG  O4    C4   C5    112.28  3.000
 QSG  HC4   C4   C3    108.24  3.000
 QSG  O4    C4   C3    108.84  3.000
 QSG  C5    C4   C3    108.04  3.000
 QSG  HC3   C3   O3    110.83  3.000
 QSG  HC3   C3   C2    107.28  3.000
 QSG  O3    C3   C2    112.24  3.000
 QSG  HC3   C3   C4    106.54  3.000
 QSG  O3    C3   C4    109.26  3.000
 QSG  C2    C3   C4    110.52  3.000
 QSG  HC5   C5   O5    110.02  3.000
 QSG  HC5   C5   C6    108.25  3.000
 QSG  O5    C5   C6    108.11  3.000
 QSG  HC5   C5   C4    107.33  3.000
 QSG  O5    C5   C4    110.66  3.000
 QSG  C6    C5   C4    112.44  3.000
 QSG  HC1   C1   O5    110.20  3.000
 QSG  HC1   C1   C2    108.57  3.000
 QSG  O5    C1   C2    110.58  3.000
 QSG  HC1   C1   N1    108.37  3.000
 QSG  O5    C1   N1    108.51  3.000
 QSG  C2    C1   N1    110.59  3.000
 QSG  HC2   C2   O2    111.29  3.000
 QSG  HC2   C2   C1    108.71  3.000
 QSG  O2    C2   C1    111.13  3.000
 QSG  HC2   C2   C3    109.24  3.000
 QSG  O2    C2   C3    107.36  3.000
 QSG  C1    C2   C3    109.07  3.000
 QSG  HC6B  C6   HC6A  107.17  3.000
 QSG  HC6B  C6   O6    111.62  3.000
 QSG  HC6A  C6   O6    111.79  3.000
 QSG  HC6B  C6   C5    109.42  3.000
 QSG  HC6A  C6   C5    107.86  3.000
 QSG  O6    C6   C5    108.88  3.000
 QSG  O7    C7   C8    120.26  3.000
 QSG  O7    C7   N1    124.56  3.000
 QSG  C8    C7   N1    115.17  3.000
 QSG  HC8   C8   O8    111.72  3.000
 QSG  HC8   C8   C9    107.90  3.000
 QSG  O8    C8   C9    108.54  3.000
 QSG  HC8   C8   C7    106.58  3.000
 QSG  O8    C8   C7    113.44  3.000
 QSG  C9    C8   C7    108.48  3.000
 QSG  HC9   C9   O9    111.66  3.000
 QSG  HC9   C9   C10   106.75  3.000
 QSG  O9    C9   C10   113.59  3.000
 QSG  HC9   C9   C8    107.75  3.000
 QSG  O9    C9   C8    108.51  3.000
 QSG  C10   C9   C8    108.38  3.000
 QSG  O10   C10  C9    120.25  3.000
 QSG  O10   C10  N2    123.97  3.000
 QSG  C9    C10  N2    115.78  3.000
 QSG  C27   O31  C31   112.85  3.000
 QSG  HO28  O28  C28   108.77  3.000
 QSG  HO29  O29  C29   107.76  3.000
 QSG  HO32  O32  C32   108.36  3.000
 QSG  HO24  O24  C24   107.54  3.000
 QSG  HO25  O25  C25   109.23  3.000
 QSG  C18   O18  C19   107.96  3.000
 QSG  C15   O15  C16   107.95  3.000
 QSG  C1    O5   C5    113.02  3.000
 QSG  HO2   O2   C2    109.00  3.000
 QSG  HO3   O3   C3    107.90  3.000
 QSG  HO6   O6   C6    108.12  3.000
 QSG  HO9   O9   C9    109.21  3.000
 QSG  HO8   O8   C8    109.12  3.000
 QSG  HN1   N1   C7    117.15  3.000
 QSG  HN1   N1   C1    118.70  3.000
 QSG  C7    N1   C1    123.71  3.000
 QSG  H22A  C22  H22B  107.11  3.000
 QSG  H22A  C22  C21   109.46  3.000
 QSG  H22B  C22  C21   109.99  3.000
 QSG  H22A  C22  N9    107.22  3.000
 QSG  H22B  C22  N9    109.24  3.000
 QSG  C21   C22  N9    113.59  3.000
 QSG  HO4   O4   C4    109.17  3.000
 QSG  HN10  N10  C26   116.75  3.000
 QSG  HN10  N10  C27   117.36  3.000
 QSG  C26   N10  C27   125.19  3.000
 QSG  HO30  O30  C30   108.64  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
 QSG  CONST_01  C20   N6   N7   N8     0.00   0.0  0
 QSG  CONST_02  N6    C20  C21  N8     0.00   0.0  0
 QSG  CONST_03  C20   C21  N8   N7     0.00   0.0  0
 QSG  CONST_04  C21   C20  N6   N7     0.00   0.0  0
 QSG  CONST_05  C21   N8   N7   N6     0.00   0.0  0
 QSG  CONST_06  C13   N3   N4   N5     0.00   0.0  0
 QSG  CONST_07  N3    C13  C12  N5     0.00   0.0  0
 QSG  CONST_08  C13   C12  N5   N4     0.00   0.0  0
 QSG  CONST_09  C12   C13  N3   N4     0.00   0.0  0
 QSG  CONST_10  C12   N5   N4   N3     0.00   0.0  0
 QSG  CONST_11  C17   N6   N7   N8   180.00   0.0  0
 QSG  CONST_12  C14   N3   N4   N5   180.00   0.0  0
 QSG  CONST_13  C17   N6   C20  C21  180.00   0.0  0
 QSG  CONST_14  C12   C13  N3   C14  180.00   0.0  0
 QSG  CONST_15  C22   C21  N8   N7   180.00   0.0  0
 QSG  CONST_16  C22   C21  C20  N6   180.00   0.0  0
 QSG  CONST_17  C11   C12  N5   N4   180.00   0.0  0
 QSG  CONST_18  C11   C12  C13  N3   180.00   0.0  0
 QSG  CONST_19  HC20  C20  C21  N8   180.00   0.0  0
 QSG  CONST_20  HC13  C13  C12  N5   180.00   0.0  0
 QSG  CONST_21  C25   C26  N10  C27  180.00   0.0  0
 QSG  CONST_22  O26   C26  N10  C27    0.00   0.0  0
 QSG  CONST_23  C8    C7   N1   C1   180.00   0.0  0
 QSG  CONST_24  O7    C7   N1   C1     0.00   0.0  0
 QSG  CONST_25  C24   C23  N9   C22  180.00   0.0  0
 QSG  CONST_26  O23   C23  N9   C22    0.00   0.0  0
 QSG  CONST_27  C9    C10  N2   C11  180.00   0.0  0
 QSG  CONST_28  O10   C10  N2   C11    0.00   0.0  0
 QSG  CONST_29  HN10  N10  C26  C25    0.00   0.0  0
 QSG  CONST_30  HN9   N9   C23  C24    0.00   0.0  0
 QSG  CONST_31  HN1   N1   C7   C8     0.00   0.0  0
 QSG  CONST_32  HN2   N2   C10  C9     0.00   0.0  0
 QSG  Var_01    C14   C15  O15  C16  -38.67  30.0  1
 QSG  Var_02    C17   C18  O18  C19  -39.21  30.0  1
 QSG  Var_03    N5    C12  C11  N2    42.62  30.0  2
 QSG  Var_04    N9    C22  C21  N8   -78.89  30.0  1
 QSG  Var_05    C23   N9   C22  C21  -83.27  30.0  2
 QSG  Var_06    C10   N2   C11  C12   74.11  30.0  2

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
 QSG  chir_01  C30  C29  C31  O30  positiv
 QSG  chir_02  C29  O29  C30  C28  negativ
 QSG  chir_03  C31  O31  C30  C32  negativ
 QSG  chir_04  C27  O31  N10  C28  negativ
 QSG  chir_05  C28  O28  C27  C29  negativ
 QSG  chir_06  C25  O25  C26  C24  negativ
 QSG  chir_07  C24  O24  C25  C23  positiv
 QSG  chir_08  C16  C19  C17  O15  negativ
 QSG  chir_09  C19  O18  C16  C14  negativ
 QSG  chir_10  C17  N6   C16  C18  positiv
 QSG  chir_11  C14  N3   C15  C19  negativ
 QSG  chir_12  C4   C3   C5   O4   positiv
 QSG  chir_13  C3   O3   C4   C2   negativ
 QSG  chir_14  C5   O5   C4   C6   negativ
 QSG  chir_15  C1   O5   N1   C2   negativ
 QSG  chir_16  C2   O2   C1   C3   negativ
 QSG  chir_17  C8   O8   C7   C9   negativ
 QSG  chir_18  C9   O9   C8   C10  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
 QSG  plan-1  N8    0.020
 QSG  plan-1  N7    0.020
 QSG  plan-1  N6    0.020
 QSG  plan-1  C21   0.020
 QSG  plan-1  C20   0.020
 QSG  plan-1  C17   0.020
 QSG  plan-1  HC20  0.020
 QSG  plan-1  C22   0.020
 QSG  plan-2  N5    0.020
 QSG  plan-2  N4    0.020
 QSG  plan-2  N3    0.020
 QSG  plan-2  C14   0.020
 QSG  plan-2  C11   0.020
 QSG  plan-2  C12   0.020
 QSG  plan-2  C13   0.020
 QSG  plan-2  HC13  0.020
 QSG  plan-3  C27   0.020
 QSG  plan-3  C26   0.020
 QSG  plan-3  C25   0.020
 QSG  plan-3  O26   0.020
 QSG  plan-3  N10   0.020
 QSG  plan-3  HN10  0.020
 QSG  plan-4  N9    0.020
 QSG  plan-4  C24   0.020
 QSG  plan-4  C23   0.020
 QSG  plan-4  O23   0.020
 QSG  plan-4  HN9   0.020
 QSG  plan-4  C22   0.020
 QSG  plan-5  C1    0.020
 QSG  plan-5  C7    0.020
 QSG  plan-5  C8    0.020
 QSG  plan-5  O7    0.020
 QSG  plan-5  N1    0.020
 QSG  plan-5  HN1   0.020
 QSG  plan-6  N2    0.020
 QSG  plan-6  C11   0.020
 QSG  plan-6  C9    0.020
 QSG  plan-6  C10   0.020
 QSG  plan-6  O10   0.020
 QSG  plan-6  HN2   0.020

