# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 09:41:44 2020
#   Inital geometry file: a 291 line input string
#   Ligand name: (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "OC[C@H]1O[C@@H](OCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[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
 4J9  4J9  '(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] (non-preferred name)'  ligand  136  76  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4J9
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
 4J9  C14   C  CH1   0  -0.160   -9.0175   2.2534  -1.0071
 4J9  C6    C  CH1   0   0.018   -7.8166   1.7066  -1.7971
 4J9  C11   C  CR5   0   0.141   -5.0121   3.2853  -0.0985
 4J9  C7    C  CH1   0   0.044   -8.6820   2.3831   0.4756
 4J9  C8    C  CH2   0  -0.148   -8.0795   1.7096  -3.2889
 4J9  C10   C  CH1   0  -0.041   -6.2961   2.5433  -0.2021
 4J9  N1    N  N     0  -0.084   -3.6976   4.9862  -0.0830
 4J9  C3    C  CR15  0  -0.089   -3.7567   2.8040   0.1618
 4J9  C2    C  CH1   0   0.004   -7.4022   3.1912   0.6373
 4J9  N4    N  NR5   0  -0.272   -2.9794   3.8991   0.1605
 4J9  O5    O  OH1   0  -0.659   -9.7797   2.9786   1.1073
 4J9  O9    O  O2    0  -0.487   -6.6929   2.5197  -1.5578
 4J9  N12   N  N     0  -0.309   -4.9205   4.6264  -0.2390
 4J9  N13   N  NR5   0  -0.264  -10.1869   1.4162  -1.1804
 4J9  C15   C  CR15  0  -0.099  -10.3568   0.1321  -0.8111
 4J9  C16   C  CR5   0   0.110  -11.6356  -0.1563  -1.2068
 4J9  N17   N  N     0  -0.320  -12.1547   0.9484  -1.7806
 4J9  N18   N  N     0  -0.092  -11.2745   1.8891  -1.7612
 4J9  C19   C  CH2   0  -0.190  -12.3957  -1.4280  -1.0644
 4J9  O20   O  O2    0  -0.503  -11.5545  -2.3407  -0.3961
 4J9  O21   O  O2    0  -0.493  -12.9781  -3.7778   0.6056
 4J9  C22   C  CH1   0   0.303  -11.9901  -3.6505  -0.3792
 4J9  C23   C  CH1   0  -0.004  -12.4125  -6.0871   1.0654
 4J9  C24   C  CH1   0  -0.018  -13.5028  -5.0883   0.6934
 4J9  O25   O  OH1   0  -0.671  -11.9704  -5.8127   2.3715
 4J9  O26   O  OH1   0  -0.673  -10.2563  -6.8621   0.4521
 4J9  C27   C  CH1   0  -0.027  -10.7941  -4.5439  -0.0586
 4J9  C28   C  CH1   0   0.005  -11.2777  -5.9841   0.0494
 4J9  C29   C  CH2   0  -0.155  -14.6442  -5.0814   1.6876
 4J9  O30   O  OH1   0  -0.668   -9.8266  -4.4957  -1.0782
 4J9  O31   O  OH1   0  -0.670  -15.6946  -4.3088   1.1568
 4J9  O32   O  OH1   0  -0.665   -7.0737   3.1976   2.0026
 4J9  O33   O  OH1   0  -0.666   -6.9861   1.1066  -3.9331
 4J9  C59   C  CH1   0  -0.159   -1.5505   4.0015   0.3737
 4J9  C61   C  CH1   0   0.036   -1.1615   3.3001   1.6710
 4J9  C62   C  CH1   0   0.008   -0.7650   3.4254  -0.8160
 4J9  C63   C  CR5   0   0.133    4.5429   2.4631   0.6423
 4J9  C64   C  CH1   0  -0.030    0.3519   3.3652   1.8475
 4J9  N65   N  NR5   0  -0.326    2.4413   2.8515   0.6662
 4J9  N66   N  N     0  -0.294    4.3199   3.7566   0.9759
 4J9  N67   N  N     0  -0.092    3.0577   3.9801   0.9915
 4J9  C68   C  CH1   0   0.228    1.0049   2.7937   0.5868
 4J9  C69   C  CR15  0  -0.072    3.3291   1.8684   0.4357
 4J9  O70   O  O2    0  -0.473    0.6176   3.5188  -0.5419
 4J9  C71   C  CH2   0  -0.149   -1.0308   4.1923  -2.0942
 4J9  O72   O  OH1   0  -0.653   -1.8426   3.9282   2.7164
 4J9  O73   O  OH1   0  -0.660    0.6896   2.6045   2.9739
 4J9  O74   O  OH1   0  -0.664   -0.3414   3.5605  -3.1408
 4J9  O85   O  O2    0  -0.487    6.5166   1.9858   1.8139
 4J9  C86   C  CH1   0  -0.032    5.9089   1.8853   0.5437
 4J9  O88   O  OH1   0  -0.658    9.0465   2.7093  -1.3381
 4J9  O89   O  OH1   0  -0.666    6.2280   2.4770  -1.7857
 4J9  N90   N  NR5   0  -0.263   10.0377   1.3844   0.9188
 4J9  C92   C  CH1   0  -0.159    8.7363   2.0204   0.8999
 4J9  C93   C  CH1   0   0.016    7.7691   1.3486   1.8881
 4J9  C94   C  CH2   0  -0.149    8.2610   1.4600   3.3163
 4J9  C95   C  CH1   0   0.005    6.7669   2.6151  -0.4963
 4J9  C96   C  CH1   0   0.043    8.1628   2.0052  -0.5128
 4J9  N97   N  N     0  -0.092   11.1060   2.0560   1.3078
 4J9  N98   N  N     0  -0.320   12.1210   1.2666   1.2297
 4J9  C99   C  CR5   0   0.113   11.7114   0.0601   0.7872
 4J9  CA0   C  CR15  0  -0.100   10.3589   0.1213   0.5791
 4J9  CA1   C  CH2   0  -0.191   12.6429  -1.0841   0.5948
 4J9  OA2   O  O2    0  -0.502   11.9310  -2.0958  -0.0818
 4J9  OA3   O  O2    0  -0.494   13.5861  -3.2838  -1.0497
 4J9  CA4   C  CH1   0  -0.018   14.3014  -4.4995  -1.1398
 4J9  CA5   C  CH1   0  -0.001   13.3896  -5.6340  -1.5913
 4J9  CA6   C  CH1   0   0.002   12.2009  -5.7274  -0.6369
 4J9  CA7   C  CH1   0  -0.028   11.5092  -4.3751  -0.5152
 4J9  CA8   C  CH1   0   0.303   12.5471  -3.3303  -0.1113
 4J9  OA9   O  OH1   0  -0.668   10.4980  -4.5018   0.4546
 4J9  OB0   O  OH1   0  -0.673   11.3376  -6.7254  -1.1213
 4J9  OB1   O  OH1   0  -0.671   12.9786  -5.3894  -2.9133
 4J9  H42   H  HCH1  0   0.303   -9.2892   3.2366  -1.4015
 4J9  H37   H  HCH1  0   0.233   -7.6134   0.6738  -1.4676
 4J9  H38   H  HCH1  0   0.226   -8.4892   1.3758   0.8812
 4J9  H39   H  HCH2  0   0.211   -9.0124   1.1699  -3.4876
 4J9  H40   H  HCH2  0   0.209   -8.2329   2.7465  -3.6177
 4J9  H41   H  HCH1  0   0.247   -6.1314   1.5185   0.1643
 4J9  H35   H  HCR5  0   0.329   -3.3940   1.8063   0.3434
 4J9  H34   H  HCH1  0   0.237   -7.5773   4.2079   0.2598
 4J9  H36   H  HOH1  0   0.458   -9.6010   3.0140   2.0530
 4J9  H43   H  HCR5  0   0.319   -9.5966  -0.4479  -0.3168
 4J9  H45   H  HCH2  0   0.245  -13.3238  -1.2518  -0.5099
 4J9  H44   H  HCH2  0   0.241  -12.6799  -1.8135  -2.0518
 4J9  H46   H  HCH1  0   0.189  -12.4035  -3.9362  -1.3657
 4J9  H47   H  HCH1  0   0.236  -12.8457  -7.0962   0.9960
 4J9  H48   H  HCH1  0   0.230  -13.9043  -5.4007  -0.2849
 4J9  H49   H  HOH1  0   0.453  -11.2268  -6.3944   2.5620
 4J9  H50   H  HOH1  0   0.456   -9.4851  -6.7125  -0.1053
 4J9  H51   H  HCH1  0   0.227  -10.3775  -4.2298   0.9086
 4J9  H52   H  HCH1  0   0.214  -11.6838  -6.2791  -0.9314
 4J9  H53   H  HCH2  0   0.203  -14.9502  -6.1222   1.8551
 4J9  H54   H  HCH2  0   0.208  -14.2967  -4.6881   2.6493
 4J9  H55   H  HOH1  0   0.456   -9.3901  -3.6385  -1.0499
 4J9  H56   H  HOH1  0   0.457  -16.4051  -4.2881   1.8038
 4J9  H57   H  HOH1  0   0.462   -6.5198   3.9627   2.1847
 4J9  H58   H  HOH1  0   0.460   -7.1709   1.0869  -4.8762
 4J9  H60   H  HCH1  0   0.313   -1.3360   5.0702   0.4643
 4J9  H75   H  HCH1  0   0.234   -1.4419   2.2371   1.5959
 4J9  H76   H  HCH1  0   0.248   -1.0487   2.3706  -0.9594
 4J9  H77   H  HCH1  0   0.262    0.6456   4.4164   1.9569
 4J9  H78   H  HCH1  0   0.266    0.7412   1.7322   0.4886
 4J9  H79   H  HCR5  0   0.324    3.0443   0.8688   0.1549
 4J9  H80   H  HCH2  0   0.213   -2.1116   4.2105  -2.2732
 4J9  H81   H  HCH2  0   0.213   -0.7123   5.2339  -1.9532
 4J9  H82   H  HOH1  0   0.461   -1.6886   3.4273   3.5244
 4J9  H83   H  HOH1  0   0.467    1.4668   2.9842   3.3945
 4J9  H84   H  HOH1  0   0.462   -0.5211   4.0455  -3.9513
 4J9  H87   H  HCH1  0   0.249    5.8201   0.8304   0.2423
 4J9  H114  H  HOH1  0   0.458    8.7161   2.6635  -2.2417
 4J9  H115  H  HOH1  0   0.463    5.5799   3.1720  -1.9331
 4J9  H116  H  HOH1  0   0.460    7.7301   0.7735   5.0424
 4J9  H117  H  HCH1  0   0.304    8.9064   3.0549   1.2113
 4J9  H118  H  HCH1  0   0.233    7.6645   0.2835   1.6219
 4J9  H119  H  HCH2  0   0.208    8.3146   2.5232   3.5883
 4J9  H120  H  HCH2  0   0.211    9.2816   1.0648   3.3718
 4J9  H121  H  HCH1  0   0.239    6.8529   3.6703  -0.2034
 4J9  H122  H  HCH1  0   0.224    8.0647   0.9570  -0.8403
 4J9  H123  H  HCR5  0   0.317    9.6391  -0.6000   0.2320
 4J9  H125  H  HCH2  0   0.245   13.5234  -0.7593   0.0308
 4J9  H124  H  HCH2  0   0.240   13.0010  -1.4490   1.5664
 4J9  H126  H  HCH1  0   0.230   14.6973  -4.7795  -0.1496
 4J9  H127  H  HCH1  0   0.235   13.9635  -6.5702  -1.5208
 4J9  H128  H  HCH1  0   0.216   12.5935  -5.9973   0.3566
 4J9  H129  H  HCH1  0   0.227   11.0954  -4.0913  -1.4928
 4J9  H130  H  HCH1  0   0.189   12.9549  -3.5863   0.8858
 4J9  H131  H  HOH1  0   0.456    9.9208  -3.7340   0.4022
 4J9  H132  H  HOH1  0   0.456   10.5301  -6.7162  -0.5961
 4J9  H133  H  HOH1  0   0.453   12.3220  -6.0542  -3.1472
 4J9  H134  H  HOH1  0   0.457   17.0798  -3.2168  -2.1034
 4J9  O91   O  OH1   0  -0.666    7.3832   0.7432   4.1463
 4J9  CB3   C  CH2   0  -0.155   15.4755  -4.2966  -2.0740
 4J9  OB2   O  OH1   0  -0.670   16.3732  -3.3919  -1.4759
 4J9  H135  H  HCH2  0   0.202   15.9403  -5.2761  -2.2470
 4J9  H136  H  HCH2  0   0.209   15.1191  -3.9321  -3.0437

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
 4J9  O74  C71   single    1.404  0.020  1.404
 4J9  C71  C62   single    1.514  0.020  1.514
 4J9  O33  C8    single    1.405  0.020  1.405
 4J9  C94  O91   single    1.405  0.020  1.405
 4J9  C94  C93   single    1.515  0.020  1.515
 4J9  C8   C6    single    1.515  0.020  1.515
 4J9  C62  O70   single    1.413  0.020  1.413
 4J9  C62  C59   single    1.538  0.020  1.538
 4J9  O70  C68   single    1.396  0.020  1.396
 4J9  N1   N12   aromatic  1.284  0.020  1.284
 4J9  N1   N4    aromatic  1.325  0.020  1.325
 4J9  N12  C11   aromatic  1.352  0.020  1.352
 4J9  O9   C6    single    1.407  0.020  1.407
 4J9  O9   C10   single    1.413  0.020  1.413
 4J9  O85  C93   single    1.407  0.020  1.407
 4J9  O85  C86   single    1.412  0.020  1.412
 4J9  C6   C14   single    1.538  0.020  1.538
 4J9  C93  C92   single    1.537  0.020  1.537
 4J9  N4   C59   single    1.448  0.020  1.448
 4J9  N4   C3    aromatic  1.343  0.020  1.343
 4J9  C59  C61   single    1.525  0.020  1.525
 4J9  N67  N66   aromatic  1.282  0.020  1.282
 4J9  N67  N65   aromatic  1.326  0.020  1.326
 4J9  N66  C63   aromatic  1.354  0.020  1.354
 4J9  C11  C3    aromatic  1.369  0.020  1.369
 4J9  C11  C10   single    1.487  0.020  1.487
 4J9  N65  C68   single    1.440  0.020  1.440
 4J9  N65  C69   aromatic  1.345  0.020  1.345
 4J9  C68  C64   single    1.530  0.020  1.530
 4J9  C63  C69   aromatic  1.367  0.020  1.367
 4J9  C63  C86   single    1.486  0.020  1.486
 4J9  C10  C2    single    1.532  0.020  1.532
 4J9  C86  C95   single    1.533  0.020  1.533
 4J9  C14  N13   single    1.449  0.020  1.449
 4J9  C14  C7    single    1.526  0.020  1.526
 4J9  C92  N90   single    1.449  0.020  1.449
 4J9  C92  C96   single    1.525  0.020  1.525
 4J9  N97  N90   aromatic  1.320  0.020  1.320
 4J9  N97  N98   aromatic  1.288  0.020  1.288
 4J9  N18  N13   aromatic  1.320  0.020  1.320
 4J9  N18  N17   aromatic  1.288  0.020  1.288
 4J9  C61  C64   single    1.525  0.020  1.525
 4J9  C61  O72   single    1.397  0.020  1.397
 4J9  C64  O73   single    1.401  0.020  1.401
 4J9  N90  CA0   aromatic  1.347  0.020  1.347
 4J9  N13  C15   aromatic  1.347  0.020  1.347
 4J9  N98  C99   aromatic  1.349  0.020  1.349
 4J9  N17  C16   aromatic  1.349  0.020  1.349
 4J9  C2   C7    single    1.522  0.020  1.522
 4J9  C2   O32   single    1.404  0.020  1.404
 4J9  C15  C16   aromatic  1.369  0.020  1.369
 4J9  C95  C96   single    1.523  0.020  1.523
 4J9  C95  O89   single    1.404  0.020  1.404
 4J9  CA0  C99   aromatic  1.370  0.020  1.370
 4J9  C7   O5    single    1.399  0.020  1.399
 4J9  C99  CA1   single    1.488  0.020  1.488
 4J9  C16  C19   single    1.488  0.020  1.488
 4J9  C96  O88   single    1.399  0.020  1.399
 4J9  CA1  OA2   single    1.410  0.020  1.410
 4J9  C19  O20   single    1.410  0.020  1.410
 4J9  OA2  CA8   single    1.380  0.020  1.380
 4J9  O30  C27   single    1.406  0.020  1.406
 4J9  O20  C22   single    1.380  0.020  1.380
 4J9  OA9  CA7   single    1.407  0.020  1.407
 4J9  C22  C27   single    1.527  0.020  1.527
 4J9  C22  O21   single    1.401  0.020  1.401
 4J9  CA8  CA7   single    1.527  0.020  1.527
 4J9  CA8  OA3   single    1.401  0.020  1.401
 4J9  C27  C28   single    1.523  0.020  1.523
 4J9  CA7  CA6   single    1.524  0.020  1.524
 4J9  O21  C24   single    1.414  0.020  1.414
 4J9  OA3  CA4   single    1.413  0.020  1.413
 4J9  C28  O26   single    1.406  0.020  1.406
 4J9  C28  C23   single    1.527  0.020  1.527
 4J9  CA6  OB0   single    1.406  0.020  1.406
 4J9  CA6  CA5   single    1.527  0.020  1.527
 4J9  CA4  CA5   single    1.524  0.020  1.524
 4J9  CA4  CB3   single    1.514  0.020  1.514
 4J9  C24  C23   single    1.525  0.020  1.525
 4J9  C24  C29   single    1.514  0.020  1.514
 4J9  C23  O25   single    1.406  0.020  1.406
 4J9  CA5  OB1   single    1.406  0.020  1.406
 4J9  OB2  CB3   single    1.408  0.020  1.408
 4J9  O31  C29   single    1.408  0.020  1.408
 4J9  C14  H42   single    0.970  0.020  1.090
 4J9  C6   H37   single    0.970  0.020  1.090
 4J9  C7   H38   single    0.970  0.020  1.090
 4J9  C8   H39   single    0.970  0.020  1.090
 4J9  C8   H40   single    0.970  0.020  1.090
 4J9  C10  H41   single    0.970  0.020  1.090
 4J9  C3   H35   single    0.930  0.020  1.080
 4J9  C2   H34   single    0.970  0.020  1.090
 4J9  O5   H36   single    0.850  0.020  0.980
 4J9  C15  H43   single    0.930  0.020  1.080
 4J9  C19  H45   single    0.970  0.020  1.090
 4J9  C19  H44   single    0.970  0.020  1.090
 4J9  C22  H46   single    0.970  0.020  1.090
 4J9  C23  H47   single    0.970  0.020  1.090
 4J9  C24  H48   single    0.970  0.020  1.090
 4J9  O25  H49   single    0.850  0.020  0.980
 4J9  O26  H50   single    0.850  0.020  0.980
 4J9  C27  H51   single    0.970  0.020  1.090
 4J9  C28  H52   single    0.970  0.020  1.090
 4J9  C29  H53   single    0.970  0.020  1.090
 4J9  C29  H54   single    0.970  0.020  1.090
 4J9  O30  H55   single    0.850  0.020  0.980
 4J9  O31  H56   single    0.850  0.020  0.980
 4J9  O32  H57   single    0.850  0.020  0.980
 4J9  O33  H58   single    0.850  0.020  0.980
 4J9  C59  H60   single    0.970  0.020  1.090
 4J9  C61  H75   single    0.970  0.020  1.090
 4J9  C62  H76   single    0.970  0.020  1.090
 4J9  C64  H77   single    0.970  0.020  1.090
 4J9  C68  H78   single    0.970  0.020  1.090
 4J9  C69  H79   single    0.930  0.020  1.080
 4J9  C71  H80   single    0.970  0.020  1.090
 4J9  C71  H81   single    0.970  0.020  1.090
 4J9  O72  H82   single    0.850  0.020  0.980
 4J9  O73  H83   single    0.850  0.020  0.980
 4J9  O74  H84   single    0.850  0.020  0.980
 4J9  C86  H87   single    0.970  0.020  1.090
 4J9  O88  H114  single    0.850  0.020  0.980
 4J9  O89  H115  single    0.850  0.020  0.980
 4J9  O91  H116  single    0.850  0.020  0.980
 4J9  C92  H117  single    0.970  0.020  1.090
 4J9  C93  H118  single    0.970  0.020  1.090
 4J9  C94  H119  single    0.970  0.020  1.090
 4J9  C94  H120  single    0.970  0.020  1.090
 4J9  C95  H121  single    0.970  0.020  1.090
 4J9  C96  H122  single    0.970  0.020  1.090
 4J9  CA0  H123  single    0.930  0.020  1.080
 4J9  CA1  H125  single    0.970  0.020  1.090
 4J9  CA1  H124  single    0.970  0.020  1.090
 4J9  CA4  H126  single    0.970  0.020  1.090
 4J9  CA5  H127  single    0.970  0.020  1.090
 4J9  CA6  H128  single    0.970  0.020  1.090
 4J9  CA7  H129  single    0.970  0.020  1.090
 4J9  CA8  H130  single    0.970  0.020  1.090
 4J9  OA9  H131  single    0.850  0.020  0.980
 4J9  OB0  H132  single    0.850  0.020  0.980
 4J9  OB1  H133  single    0.850  0.020  0.980
 4J9  OB2  H134  single    0.850  0.020  0.980
 4J9  CB3  H135  single    0.970  0.020  1.090
 4J9  CB3  H136  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
 4J9  H42   C14  N13   106.01  3.000
 4J9  H42   C14  C7    109.19  3.000
 4J9  N13   C14  C7    110.05  3.000
 4J9  H42   C14  C6    109.18  3.000
 4J9  C7    C14  C6    110.96  3.000
 4J9  N13   C14  C6    111.31  3.000
 4J9  H37   C6   O9    110.07  3.000
 4J9  H37   C6   C8    109.15  3.000
 4J9  O9    C6   C8    107.75  3.000
 4J9  H37   C6   C14   108.86  3.000
 4J9  O9    C6   C14   109.31  3.000
 4J9  C8    C6   C14   111.69  3.000
 4J9  N12   C11  C3    107.84  3.000
 4J9  C3    C11  C10   129.02  3.000
 4J9  N12   C11  C10   123.13  3.000
 4J9  H38   C7   O5    111.08  3.000
 4J9  H38   C7   C2    107.39  3.000
 4J9  O5    C7   C2    112.68  3.000
 4J9  H38   C7   C14   108.55  3.000
 4J9  O5    C7   C14   107.60  3.000
 4J9  C2    C7   C14   109.46  3.000
 4J9  H40   C8   H39   106.96  3.000
 4J9  H40   C8   O33   112.12  3.000
 4J9  H39   C8   O33   111.59  3.000
 4J9  H40   C8   C6    108.71  3.000
 4J9  H39   C8   C6    108.99  3.000
 4J9  O33   C8   C6    108.40  3.000
 4J9  H41   C10  O9    110.24  3.000
 4J9  H41   C10  C2    108.63  3.000
 4J9  O9    C10  C2    109.27  3.000
 4J9  H41   C10  C11   108.20  3.000
 4J9  C2    C10  C11   111.98  3.000
 4J9  O9    C10  C11   108.53  3.000
 4J9  N12   N1   N4    107.97  3.000
 4J9  H35   C3   N4    124.10  3.000
 4J9  H35   C3   C11   131.79  3.000
 4J9  N4    C3   C11   104.11  3.000
 4J9  H34   C2   O32   111.54  3.000
 4J9  H34   C2   C10   108.55  3.000
 4J9  O32   C2   C10   111.45  3.000
 4J9  H34   C2   C7    108.71  3.000
 4J9  O32   C2   C7    107.60  3.000
 4J9  C10   C2   C7    108.92  3.000
 4J9  C59   N4   C3    128.95  3.000
 4J9  C3    N4   N1    110.82  3.000
 4J9  C59   N4   N1    120.24  3.000
 4J9  H36   O5   C7    108.26  3.000
 4J9  C10   O9   C6    113.39  3.000
 4J9  N1    N12  C11   109.26  3.000
 4J9  N18   N13  C15   110.99  3.000
 4J9  C15   N13  C14   128.32  3.000
 4J9  N18   N13  C14   120.70  3.000
 4J9  H43   C15  C16   132.74  3.000
 4J9  H43   C15  N13   123.41  3.000
 4J9  C16   C15  N13   103.85  3.000
 4J9  C19   C16  N17   122.95  3.000
 4J9  C19   C16  C15   129.00  3.000
 4J9  N17   C16  C15   108.05  3.000
 4J9  N18   N17  C16   109.19  3.000
 4J9  N17   N18  N13   107.93  3.000
 4J9  H44   C19  H45   107.01  3.000
 4J9  H44   C19  O20   110.71  3.000
 4J9  H45   C19  O20   111.69  3.000
 4J9  H44   C19  C16   110.26  3.000
 4J9  H45   C19  C16   110.11  3.000
 4J9  O20   C19  C16   107.09  3.000
 4J9  C22   O20  C19   115.58  3.000
 4J9  C24   O21  C22   112.92  3.000
 4J9  H46   C22  C27   109.18  3.000
 4J9  H46   C22  O21   109.86  3.000
 4J9  C27   C22  O21   110.59  3.000
 4J9  H46   C22  O20   110.59  3.000
 4J9  O21   C22  O20   108.50  3.000
 4J9  C27   C22  O20   108.09  3.000
 4J9  H47   C23  C28   108.21  3.000
 4J9  H47   C23  O25   111.18  3.000
 4J9  C28   C23  O25   111.80  3.000
 4J9  H47   C23  C24   107.69  3.000
 4J9  O25   C23  C24   108.89  3.000
 4J9  C28   C23  C24   108.96  3.000
 4J9  H48   C24  C29   108.02  3.000
 4J9  H48   C24  C23   106.93  3.000
 4J9  C29   C24  C23   112.45  3.000
 4J9  H48   C24  O21   110.03  3.000
 4J9  C29   C24  O21   108.44  3.000
 4J9  C23   C24  O21   110.91  3.000
 4J9  H49   O25  C23   107.98  3.000
 4J9  H50   O26  C28   108.61  3.000
 4J9  H51   C27  O30   111.56  3.000
 4J9  H51   C27  C28   109.16  3.000
 4J9  O30   C27  C28   107.60  3.000
 4J9  H51   C27  C22   108.33  3.000
 4J9  C28   C27  C22   108.63  3.000
 4J9  O30   C27  C22   111.51  3.000
 4J9  H52   C28  C27   107.88  3.000
 4J9  H52   C28  O26   110.83  3.000
 4J9  C27   C28  O26   112.34  3.000
 4J9  H52   C28  C23   107.48  3.000
 4J9  O26   C28  C23   107.90  3.000
 4J9  C27   C28  C23   110.31  3.000
 4J9  H54   C29  H53   107.15  3.000
 4J9  H54   C29  O31   111.76  3.000
 4J9  H53   C29  O31   111.71  3.000
 4J9  H54   C29  C24   109.81  3.000
 4J9  H53   C29  C24   107.82  3.000
 4J9  O31   C29  C24   108.51  3.000
 4J9  H55   O30  C27   108.74  3.000
 4J9  H56   O31  C29   108.04  3.000
 4J9  H57   O32  C2    108.80  3.000
 4J9  H58   O33  C8    108.00  3.000
 4J9  H60   C59  C62   109.27  3.000
 4J9  H60   C59  C61   109.20  3.000
 4J9  C62   C59  C61   110.82  3.000
 4J9  H60   C59  N4    105.95  3.000
 4J9  C61   C59  N4    110.14  3.000
 4J9  C62   C59  N4    111.32  3.000
 4J9  H75   C61  O72   111.14  3.000
 4J9  H75   C61  C64   107.55  3.000
 4J9  O72   C61  C64   112.21  3.000
 4J9  H75   C61  C59   108.71  3.000
 4J9  O72   C61  C59   107.78  3.000
 4J9  C64   C61  C59   109.38  3.000
 4J9  H76   C62  C71   109.26  3.000
 4J9  H76   C62  O70   109.91  3.000
 4J9  C71   C62  O70   107.58  3.000
 4J9  H76   C62  C59   109.15  3.000
 4J9  O70   C62  C59   108.97  3.000
 4J9  C71   C62  C59   111.94  3.000
 4J9  C86   C63  C69   129.54  3.000
 4J9  C86   C63  N66   122.61  3.000
 4J9  C69   C63  N66   107.85  3.000
 4J9  H77   C64  O73   112.07  3.000
 4J9  H77   C64  C68   109.01  3.000
 4J9  O73   C64  C68   110.90  3.000
 4J9  H77   C64  C61   108.55  3.000
 4J9  O73   C64  C61   108.01  3.000
 4J9  C68   C64  C61   108.19  3.000
 4J9  C69   N65  C68   128.31  3.000
 4J9  C69   N65  N67   110.94  3.000
 4J9  C68   N65  N67   120.75  3.000
 4J9  N67   N66  C63   109.36  3.000
 4J9  N66   N67  N65   107.84  3.000
 4J9  H78   C68  O70   111.29  3.000
 4J9  H78   C68  N65   106.46  3.000
 4J9  O70   C68  N65   107.48  3.000
 4J9  H78   C68  C64   109.40  3.000
 4J9  N65   C68  C64   111.42  3.000
 4J9  O70   C68  C64   110.71  3.000
 4J9  H79   C69  N65   123.29  3.000
 4J9  H79   C69  C63   132.69  3.000
 4J9  N65   C69  C63   104.01  3.000
 4J9  C68   O70  C62   113.20  3.000
 4J9  H81   C71  H80   106.94  3.000
 4J9  H81   C71  O74   112.34  3.000
 4J9  H80   C71  O74   111.72  3.000
 4J9  H81   C71  C62   108.73  3.000
 4J9  H80   C71  C62   108.63  3.000
 4J9  O74   C71  C62   108.38  3.000
 4J9  H82   O72  C61   108.42  3.000
 4J9  H83   O73  C64   109.40  3.000
 4J9  H84   O74  C71   108.04  3.000
 4J9  C93   O85  C86   113.48  3.000
 4J9  H87   C86  C95   108.39  3.000
 4J9  H87   C86  O85   110.45  3.000
 4J9  C95   C86  O85   109.61  3.000
 4J9  H87   C86  C63   108.46  3.000
 4J9  C95   C86  C63   111.98  3.000
 4J9  O85   C86  C63   107.96  3.000
 4J9  H114  O88  C96   108.23  3.000
 4J9  H115  O89  C95   109.17  3.000
 4J9  CA0   N90  N97   111.00  3.000
 4J9  CA0   N90  C92   128.51  3.000
 4J9  N97   N90  C92   120.49  3.000
 4J9  H117  C92  C96   109.37  3.000
 4J9  H117  C92  C93   109.15  3.000
 4J9  C96   C92  C93   110.77  3.000
 4J9  H117  C92  N90   105.77  3.000
 4J9  C96   C92  N90   110.22  3.000
 4J9  C93   C92  N90   111.41  3.000
 4J9  H118  C93  C94   109.24  3.000
 4J9  H118  C93  C92   109.05  3.000
 4J9  C94   C93  C92   111.70  3.000
 4J9  H118  C93  O85   109.89  3.000
 4J9  C92   C93  O85   109.16  3.000
 4J9  C94   C93  O85   107.79  3.000
 4J9  H120  C94  H119  106.92  3.000
 4J9  H120  C94  C93   108.89  3.000
 4J9  H119  C94  C93   108.69  3.000
 4J9  H120  C94  O91   111.60  3.000
 4J9  H119  C94  O91   112.21  3.000
 4J9  C93   C94  O91   108.46  3.000
 4J9  H121  C95  C96   108.40  3.000
 4J9  H121  C95  O89   111.68  3.000
 4J9  C96   C95  O89   107.60  3.000
 4J9  H121  C95  C86   108.67  3.000
 4J9  O89   C95  C86   111.18  3.000
 4J9  C96   C95  C86   109.24  3.000
 4J9  H122  C96  C95   107.59  3.000
 4J9  H122  C96  C92   108.55  3.000
 4J9  C95   C96  C92   109.31  3.000
 4J9  H122  C96  O88   111.06  3.000
 4J9  C95   C96  O88   112.56  3.000
 4J9  C92   C96  O88   107.70  3.000
 4J9  N98   N97  N90   107.94  3.000
 4J9  C99   N98  N97   109.19  3.000
 4J9  CA1   C99  CA0   129.26  3.000
 4J9  CA1   C99  N98   122.70  3.000
 4J9  CA0   C99  N98   108.04  3.000
 4J9  H123  CA0  C99   132.78  3.000
 4J9  H123  CA0  N90   123.39  3.000
 4J9  C99   CA0  N90   103.83  3.000
 4J9  H124  CA1  H125  106.98  3.000
 4J9  H124  CA1  OA2   110.54  3.000
 4J9  H125  CA1  OA2   111.82  3.000
 4J9  H124  CA1  C99   110.20  3.000
 4J9  H125  CA1  C99   110.00  3.000
 4J9  OA2   CA1  C99   107.32  3.000
 4J9  CA8   OA2  CA1   115.26  3.000
 4J9  CA8   OA3  CA4   112.93  3.000
 4J9  H126  CA4  CB3   108.04  3.000
 4J9  H126  CA4  CA5   106.97  3.000
 4J9  CB3   CA4  CA5   112.39  3.000
 4J9  H126  CA4  OA3   110.05  3.000
 4J9  CB3   CA4  OA3   108.45  3.000
 4J9  CA5   CA4  OA3   110.88  3.000
 4J9  H127  CA5  OB1   111.15  3.000
 4J9  H127  CA5  CA6   108.30  3.000
 4J9  OB1   CA5  CA6   111.76  3.000
 4J9  H127  CA5  CA4   107.60  3.000
 4J9  OB1   CA5  CA4   108.90  3.000
 4J9  CA6   CA5  CA4   109.03  3.000
 4J9  H128  CA6  OB0   110.83  3.000
 4J9  H128  CA6  CA7   107.88  3.000
 4J9  OB0   CA6  CA7   112.26  3.000
 4J9  H128  CA6  CA5   107.52  3.000
 4J9  OB0   CA6  CA5   107.83  3.000
 4J9  CA7   CA6  CA5   110.42  3.000
 4J9  H129  CA7  OA9   111.46  3.000
 4J9  H129  CA7  CA8   108.33  3.000
 4J9  OA9   CA7  CA8   111.58  3.000
 4J9  H129  CA7  CA6   109.21  3.000
 4J9  CA8   CA7  CA6   108.65  3.000
 4J9  OA9   CA7  CA6   107.54  3.000
 4J9  H130  CA8  CA7   109.28  3.000
 4J9  H130  CA8  OA3   109.74  3.000
 4J9  CA7   CA8  OA3   110.47  3.000
 4J9  H130  CA8  OA2   110.61  3.000
 4J9  OA3   CA8  OA2   108.41  3.000
 4J9  CA7   CA8  OA2   108.32  3.000
 4J9  H131  OA9  CA7   108.77  3.000
 4J9  H132  OB0  CA6   108.68  3.000
 4J9  H133  OB1  CA5   107.91  3.000
 4J9  H116  O91  C94   108.01  3.000
 4J9  H136  CB3  H135  107.16  3.000
 4J9  H136  CB3  OB2   111.70  3.000
 4J9  H135  CB3  OB2   111.73  3.000
 4J9  H136  CB3  CA4   109.78  3.000
 4J9  H135  CB3  CA4   107.81  3.000
 4J9  OB2   CB3  CA4   108.57  3.000
 4J9  H134  OB2  CB3   107.97  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
 4J9  CONST_01  N4    N1   N12  C11     0.00   0.0  0
 4J9  CONST_02  N1    N4   C3   C11     0.00   0.0  0
 4J9  CONST_03  C3    C11  N12  N1      0.00   0.0  0
 4J9  CONST_04  N12   N1   N4   C3      0.00   0.0  0
 4J9  CONST_05  N12   C11  C3   N4      0.00   0.0  0
 4J9  CONST_06  C16   N17  N18  N13     0.00   0.0  0
 4J9  CONST_07  N17   C16  C15  N13     0.00   0.0  0
 4J9  CONST_08  N17   N18  N13  C15     0.00   0.0  0
 4J9  CONST_09  N18   N17  C16  C15     0.00   0.0  0
 4J9  CONST_10  N18   N13  C15  C16     0.00   0.0  0
 4J9  CONST_11  N65   N67  N66  C63     0.00   0.0  0
 4J9  CONST_12  N67   N65  C69  C63     0.00   0.0  0
 4J9  CONST_13  N66   C63  C69  N65     0.00   0.0  0
 4J9  CONST_14  C69   N65  N67  N66     0.00   0.0  0
 4J9  CONST_15  C69   C63  N66  N67     0.00   0.0  0
 4J9  CONST_16  C99   N98  N97  N90     0.00   0.0  0
 4J9  CONST_17  N98   C99  CA0  N90     0.00   0.0  0
 4J9  CONST_18  C99   CA0  N90  N97     0.00   0.0  0
 4J9  CONST_19  CA0   C99  N98  N97     0.00   0.0  0
 4J9  CONST_20  CA0   N90  N97  N98     0.00   0.0  0
 4J9  CONST_21  N17   N18  N13  C14   180.00   0.0  0
 4J9  CONST_22  C16   C15  N13  C14   180.00   0.0  0
 4J9  CONST_23  C59   N4   C3   C11   180.00   0.0  0
 4J9  CONST_24  N1    N12  C11  C10   180.00   0.0  0
 4J9  CONST_25  N4    C3   C11  C10   180.00   0.0  0
 4J9  CONST_26  C59   N4   N1   N12   180.00   0.0  0
 4J9  CONST_27  C68   N65  C69  C63   180.00   0.0  0
 4J9  CONST_28  C86   C63  C69  N65   180.00   0.0  0
 4J9  CONST_29  C68   N65  N67  N66   180.00   0.0  0
 4J9  CONST_30  C86   C63  N66  N67   180.00   0.0  0
 4J9  CONST_31  N98   N97  N90  C92   180.00   0.0  0
 4J9  CONST_32  C99   CA0  N90  C92   180.00   0.0  0
 4J9  CONST_33  C19   C16  C15  N13   180.00   0.0  0
 4J9  CONST_34  C19   C16  N17  N18   180.00   0.0  0
 4J9  CONST_35  CA1   C99  CA0  N90   180.00   0.0  0
 4J9  CONST_36  CA1   C99  N98  N97   180.00   0.0  0
 4J9  CONST_37  H43   C15  N13  C14     0.00   0.0  0
 4J9  CONST_38  H35   C3   C11  C10     0.00   0.0  0
 4J9  CONST_39  H79   C69  C63  N66   180.00   0.0  0
 4J9  CONST_40  H123  CA0  N90  C92     0.00   0.0  0
 4J9  Var_01    O20   C19  C16  C15     1.13  30.0  2
 4J9  Var_02    OA2   CA1  C99  N98  -170.24  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
 4J9  chir_01  C14  C6   N13  C7   negativ
 4J9  chir_02  C6   O9   C14  C8   negativ
 4J9  chir_03  C7   O5   C14  C2   negativ
 4J9  chir_04  C10  O9   C2   C11  positiv
 4J9  chir_05  C2   O32  C10  C7   negativ
 4J9  chir_06  C22  O20  C27  O21  negativ
 4J9  chir_07  C23  O25  C24  C28  negativ
 4J9  chir_08  C24  O21  C23  C29  negativ
 4J9  chir_09  C27  O30  C22  C28  negativ
 4J9  chir_10  C28  O26  C27  C23  positiv
 4J9  chir_11  C59  C62  N4   C61  negativ
 4J9  chir_12  C61  O72  C64  C59  positiv
 4J9  chir_13  C62  O70  C59  C71  negativ
 4J9  chir_14  C64  O73  C61  C68  positiv
 4J9  chir_15  C68  O70  N65  C64  negativ
 4J9  chir_16  C86  O85  C63  C95  negativ
 4J9  chir_17  C92  N90  C96  C93  negativ
 4J9  chir_18  C93  O85  C92  C94  negativ
 4J9  chir_19  C95  O89  C96  C86  positiv
 4J9  chir_20  C96  O88  C95  C92  positiv
 4J9  chir_21  CA4  OA3  CA5  CB3  negativ
 4J9  chir_22  CA5  OB1  CA4  CA6  negativ
 4J9  chir_23  CA6  OB0  CA7  CA5  positiv
 4J9  chir_24  CA7  OA9  CA6  CA8  positiv
 4J9  chir_25  CA8  OA3  OA2  CA7  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
 4J9  plan-1  C11   0.020
 4J9  plan-1  C10   0.020
 4J9  plan-1  N1    0.020
 4J9  plan-1  C3    0.020
 4J9  plan-1  N4    0.020
 4J9  plan-1  N12   0.020
 4J9  plan-1  C59   0.020
 4J9  plan-1  H35   0.020
 4J9  plan-2  C14   0.020
 4J9  plan-2  N13   0.020
 4J9  plan-2  C15   0.020
 4J9  plan-2  C16   0.020
 4J9  plan-2  N17   0.020
 4J9  plan-2  N18   0.020
 4J9  plan-2  C19   0.020
 4J9  plan-2  H43   0.020
 4J9  plan-3  C63   0.020
 4J9  plan-3  N65   0.020
 4J9  plan-3  N66   0.020
 4J9  plan-3  N67   0.020
 4J9  plan-3  C68   0.020
 4J9  plan-3  C69   0.020
 4J9  plan-3  C86   0.020
 4J9  plan-3  H79   0.020
 4J9  plan-4  N90   0.020
 4J9  plan-4  C92   0.020
 4J9  plan-4  N97   0.020
 4J9  plan-4  N98   0.020
 4J9  plan-4  C99   0.020
 4J9  plan-4  CA0   0.020
 4J9  plan-4  CA1   0.020
 4J9  plan-4  H123  0.020

