# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:30:00 2022
#   Inital geometry file: a 237 line input string
#   Ligand name: N~1~,N~1'~-[(3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diylbis(1H-1,2,3-triazole-1,4-diylmethanediyl)]bis{N~4~-[(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)CCC(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)CCC(=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
 QTY  QTY  'N~1~,N~1'~-[(3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diylbis(1H-1,2,3-triazole-1,4-diylmethanediyl)]bis{N~4~-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide} (non-preferred name)'  ligand  106  58  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QTY
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
 QTY  C1    C  CH1   0   0.222  63.3942  24.7212   8.4329
 QTY  N1    N  NH1   0  -0.679  63.9075  26.0028   8.7807
 QTY  C2    C  CH1   0   0.003  63.1367  23.8706   9.6739
 QTY  N2    N  NH1   0  -0.628  64.5488  29.4737   5.0719
 QTY  O2    O  OH1   0  -0.666  64.3606  23.6900  10.3358
 QTY  C3    C  CH1   0   0.002  62.5384  22.5411   9.2241
 QTY  N3    N  NR5   0  -0.262  63.1391  26.1611   2.7042
 QTY  O3    O  OH1   0  -0.667  62.3107  21.7700  10.3765
 QTY  C4    C  CH1   0  -0.024  61.2778  22.7658   8.3906
 QTY  N4    N  N     0  -0.105  63.4689  26.8400   1.6204
 QTY  O4    O  OH1   0  -0.667  60.2752  23.3001   9.2215
 QTY  C5    C  CH1   0  -0.011  61.6353  23.7009   7.2296
 QTY  N5    N  N     0  -0.301  63.6570  28.0677   1.9652
 QTY  O5    O  O2    0  -0.487  62.1963  24.9042   7.7132
 QTY  C6    C  CH2   0  -0.159  60.4288  24.0519   6.3861
 QTY  N6    N  NR5   0  -0.262  64.0188  22.3951  -1.1045
 QTY  O6    O  OH1   0  -0.658  60.8455  24.7957   5.2638
 QTY  C7    C  C     0   0.569  64.7163  26.7153   7.9631
 QTY  N7    N  N     0  -0.103  65.2555  22.7298  -0.7818
 QTY  O7    O  O     0  -0.483  65.1529  26.2730   6.9135
 QTY  C8    C  CH2   0  -0.577  65.0778  28.0982   8.4591
 QTY  N8    N  N     0  -0.298  66.0267  22.3712  -1.7503
 QTY  C9    C  CH2   0  -0.572  65.3769  29.0353   7.3025
 QTY  N9    N  NH1   0  -0.628  65.9737  19.8008  -3.9806
 QTY  C10   C  C     0   0.572  64.2305  29.0702   6.3136
 QTY  N10   N  NH1   0  -0.670  64.1578  14.5541  -5.0940
 QTY  O10   O  O     0  -0.497  63.0896  28.7696   6.6373
 QTY  C11   C  CH2   0  -0.401  63.5849  29.5090   3.9957
 QTY  C12   C  CR5   0   0.158  63.4370  28.1989   3.2903
 QTY  C13   C  CR15  0  -0.060  63.0949  26.9625   3.7819
 QTY  C14   C  CH1   0  -0.156  62.8191  24.7482   2.6287
 QTY  C15   C  CH2   0  -0.188  61.4356  24.5134   2.0390
 QTY  O15   O  O2    0  -0.477  61.6203  24.5184   0.6359
 QTY  C16   C  CH1   0   0.009  62.9235  24.0950   0.3061
 QTY  C17   C  CH1   0  -0.163  62.9182  22.6450  -0.1956
 QTY  C18   C  CH2   0  -0.185  63.0499  21.8561   1.1004
 QTY  C19   C  CH1   0   0.001  63.7196  24.0216   1.6218
 QTY  O19   O  O2    0  -0.478  63.8373  22.6573   1.9594
 QTY  C20   C  CR15  0  -0.057  63.9774  21.8085  -2.3114
 QTY  C21   C  CR5   0   0.155  65.2873  21.7946  -2.7217
 QTY  C22   C  CH2   0  -0.402  65.8895  21.2459  -3.9735
 QTY  O22   O  O     0  -0.492  63.8287  19.4717  -4.5821
 QTY  C23   C  C     0   0.577  64.9209  19.0181  -4.2728
 QTY  C24   C  CH2   0  -0.577  65.2002  17.5287  -4.2260
 QTY  C25   C  CH2   0  -0.562  63.9285  16.7085  -4.0243
 QTY  O25   O  O     0  -0.476  64.6361  14.7208  -2.8895
 QTY  C26   C  C     0   0.531  64.2691  15.2374  -3.9310
 QTY  C27   C  CH1   0   0.233  64.5154  13.1819  -5.2298
 QTY  O27   O  OH1   0  -0.666  62.3783  12.5879  -6.0544
 QTY  C28   C  CH1   0  -0.007  63.7430  12.5356  -6.3797
 QTY  O28   O  OH1   0  -0.666  63.5257  10.5508  -7.6412
 QTY  C29   C  CH1   0   0.006  64.2269  11.0990  -6.5538
 QTY  O29   O  OH1   0  -0.667  66.0848  11.6404  -7.9525
 QTY  C30   C  CH1   0  -0.010  66.3743  11.7678  -5.5294
 QTY  O30   O  O2    0  -0.486  65.9014  13.0977  -5.4602
 QTY  C31   C  CH1   0  -0.024  65.7446  11.0455  -6.7235
 QTY  C32   C  CH2   0  -0.165  67.8854  11.8010  -5.5977
 QTY  HN10  H  HNH1  0   0.406  63.9015  15.0629  -5.9267
 QTY  H13   H  HCR5  0   0.302  62.8301  26.6075   4.7632
 QTY  H14   H  HCH1  0   0.310  62.9197  24.3416   3.6319
 QTY  H16   H  HCH1  0   0.282  63.3500  24.7829  -0.4256
 QTY  H17   H  HCH1  0   0.313  62.0021  22.4104  -0.7350
 QTY  H19   H  HCH1  0   0.281  64.7160  24.4610   1.5566
 QTY  H11   H  HCH2  0   0.279  63.9029  30.2594   3.2726
 QTY  H11A  H  HCH2  0   0.266  62.6260  29.8391   4.3945
 QTY  H20   H  HCR5  0   0.311  63.0659  21.4590  -2.7643
 QTY  H27   H  HCH1  0   0.222  64.2594  12.6601  -4.2970
 QTY  HO27  H  HOH1  0   0.451  61.8927  12.1117  -6.7363
 QTY  H28   H  HCH1  0   0.221  63.9543  13.0993  -7.3020
 QTY  HO28  H  HOH1  0   0.456  63.5795   9.5913  -7.5942
 QTY  H29   H  HCH1  0   0.222  63.9907  10.5601  -5.6236
 QTY  HO29  H  HOH1  0   0.456  66.9357  11.2992  -8.2411
 QTY  H22   H  HCH2  0   0.266  65.3229  21.5761  -4.8438
 QTY  H32   H  HCH2  0   0.203  68.2350  10.7757  -5.7801
 QTY  H22A  H  HCH2  0   0.280  66.9002  21.6371  -4.0822
 QTY  H32A  H  HCH2  0   0.201  68.2017  12.4078  -6.4555
 QTY  H30   H  HCH1  0   0.219  66.0838  11.2157  -4.6196
 QTY  H31   H  HCH1  0   0.234  66.0593   9.9924  -6.6895
 QTY  HO31  H  HOH1  0   0.454  69.3415  12.3853  -4.4648
 QTY  H24   H  HCH2  0   0.272  65.9234  17.3093  -3.4375
 QTY  H24A  H  HCH2  0   0.286  65.6797  17.2477  -5.1690
 QTY  H15   H  HCH2  0   0.263  60.7183  25.2914   2.3025
 QTY  H25   H  HCH2  0   0.270  63.4399  17.0003  -3.0940
 QTY  H15A  H  HCH2  0   0.236  61.0408  23.5554   2.3951
 QTY  H25A  H  HCH2  0   0.262  63.2289  16.8979  -4.8390
 QTY  H6    H  HCH2  0   0.205  59.9376  23.1155   6.0901
 QTY  H6A   H  HCH2  0   0.207  59.7123  24.6176   6.9924
 QTY  H18   H  HCH2  0   0.265  63.5382  20.8902   0.9651
 QTY  H8    H  HCH2  0   0.262  64.2846  28.5007   9.0897
 QTY  H18A  H  HCH2  0   0.239  62.0537  21.6727   1.5179
 QTY  H8A   H  HCH2  0   0.289  65.9634  28.0132   9.0950
 QTY  H9    H  HCH2  0   0.264  66.3025  28.7508   6.8005
 QTY  H9A   H  HCH2  0   0.288  65.5350  30.0467   7.6868
 QTY  H1    H  HCH1  0   0.224  64.1366  24.2107   7.8049
 QTY  H2    H  HCH1  0   0.219  62.4108  24.3948  10.3156
 QTY  H3    H  HCH1  0   0.224  63.2758  22.0551   8.5671
 QTY  H4    H  HCH1  0   0.237  60.9687  21.8007   7.9651
 QTY  H5    H  HCH1  0   0.221  62.3659  23.1735   6.5928
 QTY  HN1   H  HNH1  0   0.402  63.5245  26.4600   9.5947
 QTY  HN2   H  HNH1  0   0.403  65.5180  29.6168   4.8369
 QTY  HN9   H  HNH1  0   0.404  66.8261  19.3781  -3.6501
 QTY  HO2   H  HOH1  0   0.450  64.2217  23.0400  11.0333
 QTY  HO3   H  HOH1  0   0.456  62.2551  20.8431  10.1246
 QTY  HO4   H  HOH1  0   0.457  59.4141  23.0512   8.8746
 QTY  HO6   H  HOH1  0   0.461  60.0669  25.1713   4.8430
 QTY  O31   O  OH1   0  -0.664  68.3860  12.3142  -4.3871

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
 QTY  O5    C1    single    1.409  0.020  1.409
 QTY  N1    C1    single    1.424  0.020  1.424
 QTY  C1    H1    single    0.970  0.020  1.090
 QTY  C1    C2    single    1.526  0.020  1.526
 QTY  C7    N1    single    1.353  0.020  1.353
 QTY  N1    HN1   single    0.860  0.020  1.020
 QTY  C2    H2    single    0.970  0.020  1.090
 QTY  C2    C3    single    1.526  0.020  1.526
 QTY  C2    O2    single    1.403  0.020  1.403
 QTY  C11   N2    single    1.445  0.020  1.445
 QTY  HN2   N2    single    0.860  0.020  1.020
 QTY  N2    C10   single    1.344  0.020  1.344
 QTY  HO2   O2    single    0.850  0.020  0.980
 QTY  C4    C3    single    1.528  0.020  1.528
 QTY  C3    H3    single    0.970  0.020  1.090
 QTY  C3    O3    single    1.405  0.020  1.405
 QTY  N4    N3    aromatic  1.321  0.020  1.321
 QTY  C14   N3    single    1.451  0.020  1.451
 QTY  N3    C13   aromatic  1.344  0.020  1.344
 QTY  O3    HO3   single    0.850  0.020  0.980
 QTY  C5    C4    single    1.533  0.020  1.533
 QTY  C4    O4    single    1.408  0.020  1.408
 QTY  C4    H4    single    0.970  0.020  1.090
 QTY  N4    N5    aromatic  1.289  0.020  1.289
 QTY  O4    HO4   single    0.850  0.020  0.980
 QTY  C6    C5    single    1.513  0.020  1.513
 QTY  O5    C5    single    1.413  0.020  1.413
 QTY  H5    C5    single    0.970  0.020  1.090
 QTY  N5    C12   aromatic  1.350  0.020  1.350
 QTY  O6    C6    single    1.409  0.020  1.409
 QTY  H6    C6    single    0.970  0.020  1.090
 QTY  C6    H6A   single    0.970  0.020  1.090
 QTY  C20   N6    aromatic  1.343  0.020  1.343
 QTY  N6    N7    aromatic  1.321  0.020  1.321
 QTY  N6    C17   single    1.449  0.020  1.449
 QTY  O6    HO6   single    0.850  0.020  0.980
 QTY  O7    C7    double    1.220  0.020  1.220
 QTY  C8    C7    single    1.513  0.020  1.513
 QTY  N8    N7    aromatic  1.289  0.020  1.289
 QTY  C9    C8    single    1.518  0.020  1.518
 QTY  C8    H8    single    0.970  0.020  1.090
 QTY  C8    H8A   single    0.970  0.020  1.090
 QTY  C21   N8    aromatic  1.350  0.020  1.350
 QTY  C10   C9    single    1.514  0.020  1.514
 QTY  H9A   C9    single    0.970  0.020  1.090
 QTY  H9    C9    single    0.970  0.020  1.090
 QTY  C23   N9    single    1.344  0.020  1.344
 QTY  C22   N9    single    1.448  0.020  1.448
 QTY  N9    HN9   single    0.860  0.020  1.020
 QTY  C10   O10   double    1.223  0.020  1.223
 QTY  C27   N10   single    1.425  0.020  1.425
 QTY  HN10  N10   single    0.860  0.020  1.020
 QTY  N10   C26   single    1.353  0.020  1.353
 QTY  H11A  C11   single    0.970  0.020  1.090
 QTY  C12   C11   single    1.495  0.020  1.495
 QTY  C11   H11   single    0.970  0.020  1.090
 QTY  C12   C13   aromatic  1.374  0.020  1.374
 QTY  C13   H13   single    0.930  0.020  1.080
 QTY  C19   C14   single    1.534  0.020  1.534
 QTY  C15   C14   single    1.522  0.020  1.522
 QTY  C14   H14   single    0.970  0.020  1.090
 QTY  O15   C15   single    1.415  0.020  1.415
 QTY  C15   H15A  single    0.970  0.020  1.090
 QTY  C15   H15   single    0.970  0.020  1.090
 QTY  C16   O15   single    1.409  0.020  1.409
 QTY  H16   C16   single    0.970  0.020  1.090
 QTY  C17   C16   single    1.534  0.020  1.534
 QTY  C16   C19   single    1.540  0.020  1.540
 QTY  H17   C17   single    0.970  0.020  1.090
 QTY  C17   C18   single    1.523  0.020  1.523
 QTY  H18A  C18   single    0.970  0.020  1.090
 QTY  C18   H18   single    0.970  0.020  1.090
 QTY  C18   O19   single    1.414  0.020  1.414
 QTY  H19   C19   single    0.970  0.020  1.090
 QTY  C19   O19   single    1.410  0.020  1.410
 QTY  C21   C20   aromatic  1.373  0.020  1.373
 QTY  H20   C20   single    0.930  0.020  1.080
 QTY  C22   C21   single    1.494  0.020  1.494
 QTY  H22A  C22   single    0.970  0.020  1.090
 QTY  H22   C22   single    0.970  0.020  1.090
 QTY  O22   C23   double    1.222  0.020  1.222
 QTY  C24   C23   single    1.516  0.020  1.516
 QTY  H24A  C24   single    0.970  0.020  1.090
 QTY  C25   C24   single    1.527  0.020  1.527
 QTY  C24   H24   single    0.970  0.020  1.090
 QTY  H25   C25   single    0.970  0.020  1.090
 QTY  C26   C25   single    1.513  0.020  1.513
 QTY  C25   H25A  single    0.970  0.020  1.090
 QTY  C26   O25   double    1.219  0.020  1.219
 QTY  C28   C27   single    1.529  0.020  1.529
 QTY  C27   O30   single    1.407  0.020  1.407
 QTY  C27   H27   single    0.970  0.020  1.090
 QTY  O27   HO27  single    0.850  0.020  0.980
 QTY  O27   C28   single    1.404  0.020  1.404
 QTY  H28   C28   single    0.970  0.020  1.090
 QTY  C29   C28   single    1.526  0.020  1.526
 QTY  HO28  O28   single    0.850  0.020  0.980
 QTY  O28   C29   single    1.405  0.020  1.405
 QTY  C29   H29   single    0.970  0.020  1.090
 QTY  C29   C31   single    1.528  0.020  1.528
 QTY  O29   HO29  single    0.850  0.020  0.980
 QTY  O29   C31   single    1.407  0.020  1.407
 QTY  C31   C30   single    1.531  0.020  1.531
 QTY  C30   O30   single    1.413  0.020  1.413
 QTY  C30   C32   single    1.513  0.020  1.513
 QTY  C30   H30   single    0.970  0.020  1.090
 QTY  H31   C31   single    0.970  0.020  1.090
 QTY  C32   O31   single    1.407  0.020  1.407
 QTY  HO31  O31   single    0.850  0.020  0.980
 QTY  H32   C32   single    0.970  0.020  1.090
 QTY  C32   H32A  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
 QTY  H1    C1   O5   110.06  3.000
 QTY  H1    C1   C2   108.66  3.000
 QTY  O5    C1   C2   110.13  3.000
 QTY  C2    C1   N1   111.33  3.000
 QTY  H1    C1   N1   108.32  3.000
 QTY  O5    C1   N1   108.32  3.000
 QTY  HN1   N1   C7   118.41  3.000
 QTY  HN1   N1   C1   117.91  3.000
 QTY  C7    N1   C1   122.82  3.000
 QTY  H2    C2   C3   109.15  3.000
 QTY  C3    C2   O2   111.65  3.000
 QTY  H2    C2   O2   111.17  3.000
 QTY  O2    C2   C1   107.95  3.000
 QTY  C3    C2   C1   108.18  3.000
 QTY  H2    C2   C1   108.64  3.000
 QTY  HN2   N2   C11  117.68  3.000
 QTY  HN2   N2   C10  119.08  3.000
 QTY  C11   N2   C10  122.51  3.000
 QTY  HO2   O2   C2   107.62  3.000
 QTY  H3    C3   C4   106.98  3.000
 QTY  H3    C3   O3   110.84  3.000
 QTY  C4    C3   O3   113.23  3.000
 QTY  O3    C3   C2   107.45  3.000
 QTY  H3    C3   C2   107.34  3.000
 QTY  C4    C3   C2   110.87  3.000
 QTY  C14   N3   C13  127.98  3.000
 QTY  C13   N3   N4   111.08  3.000
 QTY  C14   N3   N4   120.87  3.000
 QTY  HO3   O3   C3   108.86  3.000
 QTY  H4    C4   C5   107.93  3.000
 QTY  H4    C4   O4   111.19  3.000
 QTY  C5    C4   O4   112.44  3.000
 QTY  H4    C4   C3   108.31  3.000
 QTY  O4    C4   C3   108.76  3.000
 QTY  C5    C4   C3   108.09  3.000
 QTY  N5    N4   N3   107.85  3.000
 QTY  HO4   O4   C4   109.08  3.000
 QTY  H5    C5   C6   108.48  3.000
 QTY  H5    C5   O5   109.98  3.000
 QTY  C6    C5   O5   108.04  3.000
 QTY  H5    C5   C4   107.46  3.000
 QTY  O5    C5   C4   110.66  3.000
 QTY  C6    C5   C4   112.19  3.000
 QTY  C12   N5   N4   109.36  3.000
 QTY  C5    O5   C1   113.68  3.000
 QTY  H6A   C6   H6   107.27  3.000
 QTY  H6A   C6   O6   111.19  3.000
 QTY  H6    C6   O6   111.57  3.000
 QTY  H6A   C6   C5   109.43  3.000
 QTY  H6    C6   C5   108.00  3.000
 QTY  O6    C6   C5   109.30  3.000
 QTY  C20   N6   C17  128.00  3.000
 QTY  C17   N6   N7   120.93  3.000
 QTY  C20   N6   N7   111.05  3.000
 QTY  HO6   O6   C6   108.38  3.000
 QTY  C8    C7   O7   121.87  3.000
 QTY  C8    C7   N1   115.22  3.000
 QTY  O7    C7   N1   122.89  3.000
 QTY  N8    N7   N6   107.82  3.000
 QTY  H8A   C8   H8   106.35  3.000
 QTY  H8A   C8   C9   109.35  3.000
 QTY  H8    C8   C9   110.86  3.000
 QTY  H8A   C8   C7   108.25  3.000
 QTY  H8    C8   C7   110.68  3.000
 QTY  C9    C8   C7   111.19  3.000
 QTY  C21   N8   N7   109.37  3.000
 QTY  H9A   C9   H9   106.28  3.000
 QTY  H9    C9   C10  110.36  3.000
 QTY  H9A   C9   C10  108.52  3.000
 QTY  H9    C9   C8   110.90  3.000
 QTY  H9A   C9   C8   109.37  3.000
 QTY  C10   C9   C8   111.25  3.000
 QTY  HN9   N9   C23  119.33  3.000
 QTY  HN9   N9   C22  117.81  3.000
 QTY  C23   N9   C22  122.47  3.000
 QTY  O10   C10  C9   121.84  3.000
 QTY  O10   C10  N2   122.63  3.000
 QTY  C9    C10  N2   115.53  3.000
 QTY  HN10  N10  C27  118.09  3.000
 QTY  HN10  N10  C26  118.39  3.000
 QTY  C27   N10  C26  123.20  3.000
 QTY  H11A  C11  H11  106.92  3.000
 QTY  H11   C11  C12  108.62  3.000
 QTY  H11A  C11  C12  110.55  3.000
 QTY  H11   C11  N2   108.45  3.000
 QTY  C12   C11  N2   113.32  3.000
 QTY  H11A  C11  N2   108.77  3.000
 QTY  C13   C12  C11  130.12  3.000
 QTY  C13   C12  N5   107.72  3.000
 QTY  C11   C12  N5   122.16  3.000
 QTY  H13   C13  C12  133.17  3.000
 QTY  H13   C13  N3   122.85  3.000
 QTY  C12   C13  N3   103.98  3.000
 QTY  H14   C14  C19  111.98  3.000
 QTY  H14   C14  C15  112.58  3.000
 QTY  C19   C14  C15  101.90  3.000
 QTY  H14   C14  N3   107.21  3.000
 QTY  C15   C14  N3   111.77  3.000
 QTY  C19   C14  N3   111.47  3.000
 QTY  H15A  C15  H15  107.95  3.000
 QTY  H15   C15  O15  108.84  3.000
 QTY  H15A  C15  O15  111.86  3.000
 QTY  H15   C15  C14  113.22  3.000
 QTY  H15A  C15  C14  109.66  3.000
 QTY  O15   C15  C14  105.36  3.000
 QTY  C16   O15  C15  110.59  3.000
 QTY  H16   C16  C19  113.64  3.000
 QTY  C19   C16  C17  103.66  3.000
 QTY  H16   C16  C17  112.21  3.000
 QTY  C19   C16  O15  107.00  3.000
 QTY  C17   C16  O15  110.93  3.000
 QTY  H16   C16  O15  109.21  3.000
 QTY  H17   C17  C18  112.51  3.000
 QTY  C18   C17  C16  102.18  3.000
 QTY  H17   C17  C16  111.63  3.000
 QTY  C18   C17  N6   112.25  3.000
 QTY  H17   C17  N6   106.93  3.000
 QTY  C16   C17  N6   111.43  3.000
 QTY  H18A  C18  H18  107.82  3.000
 QTY  H18   C18  O19  109.14  3.000
 QTY  H18A  C18  O19  111.70  3.000
 QTY  O19   C18  C17  105.76  3.000
 QTY  H18   C18  C17  113.07  3.000
 QTY  H18A  C18  C17  109.41  3.000
 QTY  H19   C19  O19  109.13  3.000
 QTY  O19   C19  C16  107.09  3.000
 QTY  H19   C19  C16  113.71  3.000
 QTY  O19   C19  C14  110.49  3.000
 QTY  H19   C19  C14  112.62  3.000
 QTY  C16   C19  C14  103.58  3.000
 QTY  C19   O19  C18  110.87  3.000
 QTY  H20   C20  C21  132.78  3.000
 QTY  H20   C20  N6   123.12  3.000
 QTY  C21   C20  N6   104.10  3.000
 QTY  C22   C21  C20  129.72  3.000
 QTY  C22   C21  N8   122.62  3.000
 QTY  C20   C21  N8   107.65  3.000
 QTY  H22A  C22  H22  107.10  3.000
 QTY  H22   C22  C21  110.39  3.000
 QTY  H22A  C22  C21  109.02  3.000
 QTY  H22   C22  N9   109.19  3.000
 QTY  H22A  C22  N9   107.70  3.000
 QTY  C21   C22  N9   113.22  3.000
 QTY  C24   C23  O22  122.47  3.000
 QTY  C24   C23  N9   114.90  3.000
 QTY  O22   C23  N9   122.60  3.000
 QTY  H24A  C24  H24  106.27  3.000
 QTY  H24   C24  C25  110.38  3.000
 QTY  H24A  C24  C25  109.93  3.000
 QTY  H24   C24  C23  109.98  3.000
 QTY  C25   C24  C23  112.24  3.000
 QTY  H24A  C24  C23  107.83  3.000
 QTY  H25A  C25  H25  107.66  3.000
 QTY  H25A  C25  C26  111.06  3.000
 QTY  H25   C25  C26  107.97  3.000
 QTY  H25A  C25  C24  110.02  3.000
 QTY  C26   C25  C24  110.07  3.000
 QTY  H25   C25  C24  110.01  3.000
 QTY  O25   C26  C25  122.17  3.000
 QTY  O25   C26  N10  123.02  3.000
 QTY  C25   C26  N10  114.80  3.000
 QTY  H27   C27  O30  109.87  3.000
 QTY  H27   C27  C28  108.66  3.000
 QTY  O30   C27  C28  110.44  3.000
 QTY  H27   C27  N10  108.54  3.000
 QTY  O30   C27  N10  108.69  3.000
 QTY  C28   C27  N10  110.62  3.000
 QTY  HO27  O27  C28  107.92  3.000
 QTY  H28   C28  C29  108.99  3.000
 QTY  C29   C28  O27  111.70  3.000
 QTY  H28   C28  O27  111.19  3.000
 QTY  C29   C28  C27  108.88  3.000
 QTY  H28   C28  C27  108.46  3.000
 QTY  O27   C28  C27  107.53  3.000
 QTY  HO28  O28  C29  108.86  3.000
 QTY  H29   C29  C31  106.85  3.000
 QTY  C31   C29  O28  113.33  3.000
 QTY  H29   C29  O28  110.85  3.000
 QTY  C31   C29  C28  111.14  3.000
 QTY  H29   C29  C28  107.24  3.000
 QTY  O28   C29  C28  107.30  3.000
 QTY  HO29  O29  C31  109.04  3.000
 QTY  H30   C30  C32  108.13  3.000
 QTY  H30   C30  C31  107.38  3.000
 QTY  C32   C30  C31  112.71  3.000
 QTY  H30   C30  O30  110.03  3.000
 QTY  C32   C30  O30  108.41  3.000
 QTY  C31   C30  O30  110.15  3.000
 QTY  C30   O30  C27  113.19  3.000
 QTY  H31   C31  C30  108.06  3.000
 QTY  H31   C31  O29  111.26  3.000
 QTY  C30   C31  O29  112.47  3.000
 QTY  H31   C31  C29  108.32  3.000
 QTY  C30   C31  C29  107.78  3.000
 QTY  O29   C31  C29  108.80  3.000
 QTY  H32A  C32  H32  107.13  3.000
 QTY  H32A  C32  O31  111.62  3.000
 QTY  H32   C32  O31  111.72  3.000
 QTY  H32A  C32  C30  109.59  3.000
 QTY  H32   C32  C30  107.75  3.000
 QTY  O31   C32  C30  108.94  3.000
 QTY  HO31  O31  C32  108.13  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
 QTY  CONST_01  C12   N5   N4   N3      0.00   0.0  0
 QTY  CONST_02  N5    C12  C13  N3      0.00   0.0  0
 QTY  CONST_03  C12   C13  N3   N4      0.00   0.0  0
 QTY  CONST_04  C13   C12  N5   N4      0.00   0.0  0
 QTY  CONST_05  C13   N3   N4   N5      0.00   0.0  0
 QTY  CONST_06  N8    C21  C20  N6      0.00   0.0  0
 QTY  CONST_07  C21   N8   N7   N6      0.00   0.0  0
 QTY  CONST_08  C21   C20  N6   N7      0.00   0.0  0
 QTY  CONST_09  C20   C21  N8   N7      0.00   0.0  0
 QTY  CONST_10  C20   N6   N7   N8      0.00   0.0  0
 QTY  CONST_11  C14   N3   N4   N5    180.00   0.0  0
 QTY  CONST_12  C17   N6   N7   N8    180.00   0.0  0
 QTY  CONST_13  C14   N3   C13  C12   180.00   0.0  0
 QTY  CONST_14  C21   C20  N6   C17   180.00   0.0  0
 QTY  CONST_15  C11   C12  C13  N3    180.00   0.0  0
 QTY  CONST_16  C11   C12  N5   N4    180.00   0.0  0
 QTY  CONST_17  C22   C21  C20  N6    180.00   0.0  0
 QTY  CONST_18  C22   C21  N8   N7    180.00   0.0  0
 QTY  CONST_19  H13   C13  N3   N4    180.00   0.0  0
 QTY  CONST_20  H20   C20  N6   N7    180.00   0.0  0
 QTY  CONST_21  O7    C7   N1   C1      0.00   0.0  0
 QTY  CONST_22  C8    C7   N1   C1    180.00   0.0  0
 QTY  CONST_23  C27   N10  C26  C25   180.00   0.0  0
 QTY  CONST_24  C27   N10  C26  O25     0.00   0.0  0
 QTY  CONST_25  C11   N2   C10  C9    180.00   0.0  0
 QTY  CONST_26  C11   N2   C10  O10     0.00   0.0  0
 QTY  CONST_27  O22   C23  N9   C22     0.00   0.0  0
 QTY  CONST_28  C24   C23  N9   C22   180.00   0.0  0
 QTY  CONST_29  HN1   N1   C7   O7    180.00   0.0  0
 QTY  CONST_30  HN2   N2   C10  C9      0.00   0.0  0
 QTY  CONST_31  HN9   N9   C23  O22   180.00   0.0  0
 QTY  CONST_32  HN10  N10  C26  C25     0.00   0.0  0
 QTY  Var_01    H15A  C15  O15  C16   -91.03  30.0  1
 QTY  Var_02    H18A  C18  O19  C19   -93.01  30.0  1
 QTY  Var_03    N5    C12  C11  N2   -121.77  30.0  1
 QTY  Var_04    N9    C22  C21  N8    103.87  30.0  2
 QTY  Var_05    C12   C11  N2   C10   -85.31  30.0  1
 QTY  Var_06    C23   N9   C22  C21    80.24  30.0  3
 QTY  Var_07    C9    C8   C7   N1   -152.64  30.0  1
 QTY  Var_08    C8    C9   C10  N2   -157.97  30.0  3
 QTY  Var_09    C10   C9   C8   C7     54.47  30.0  1
 QTY  Var_10    C25   C24  C23  N9    157.80  30.0  2
 QTY  Var_11    C24   C25  C26  N10   -95.54  30.0  3
 QTY  Var_12    C26   C25  C24  C23  -177.80  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QTY  chir_01  C1   O5   N1   C2   negativ
 QTY  chir_02  C2   O2   C1   C3   negativ
 QTY  chir_03  C3   O3   C2   C4   positiv
 QTY  chir_04  C4   O4   C5   C3   negativ
 QTY  chir_05  C5   O5   C4   C6   negativ
 QTY  chir_06  C14  N3   C19  C15  positiv
 QTY  chir_07  C16  O15  C17  C19  positiv
 QTY  chir_08  C17  N6   C16  C18  positiv
 QTY  chir_09  C19  O19  C14  C16  positiv
 QTY  chir_10  C27  N10  C28  O30  negativ
 QTY  chir_11  C28  O27  C27  C29  negativ
 QTY  chir_12  C29  O28  C28  C31  positiv
 QTY  chir_13  C30  O30  C31  C32  negativ
 QTY  chir_14  C31  O29  C30  C29  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
 QTY  plan-1  N3    0.020
 QTY  plan-1  N4    0.020
 QTY  plan-1  N5    0.020
 QTY  plan-1  C11   0.020
 QTY  plan-1  C12   0.020
 QTY  plan-1  C13   0.020
 QTY  plan-1  C14   0.020
 QTY  plan-1  H13   0.020
 QTY  plan-2  N6    0.020
 QTY  plan-2  N7    0.020
 QTY  plan-2  N8    0.020
 QTY  plan-2  C17   0.020
 QTY  plan-2  C20   0.020
 QTY  plan-2  C21   0.020
 QTY  plan-2  C22   0.020
 QTY  plan-2  H20   0.020
 QTY  plan-3  C1    0.020
 QTY  plan-3  N1    0.020
 QTY  plan-3  C7    0.020
 QTY  plan-3  O7    0.020
 QTY  plan-3  C8    0.020
 QTY  plan-3  HN1   0.020
 QTY  plan-4  N2    0.020
 QTY  plan-4  C9    0.020
 QTY  plan-4  C10   0.020
 QTY  plan-4  O10   0.020
 QTY  plan-4  C11   0.020
 QTY  plan-4  HN2   0.020
 QTY  plan-5  N9    0.020
 QTY  plan-5  C22   0.020
 QTY  plan-5  O22   0.020
 QTY  plan-5  C23   0.020
 QTY  plan-5  C24   0.020
 QTY  plan-5  HN9   0.020
 QTY  plan-6  N10   0.020
 QTY  plan-6  C25   0.020
 QTY  plan-6  O25   0.020
 QTY  plan-6  C26   0.020
 QTY  plan-6  C27   0.020
 QTY  plan-6  HN10  0.020

