# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 20:39:22 2020
#   Inital geometry file: a 315 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-diylpropane-3,1-diyloxy})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](OCCCc2cn(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(CCCO[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
 4J0  4J0  '(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-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] (non-preferred name)'  ligand  148  80  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4J0
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
 4J0  O63  O  OH1   0  -0.671   16.4392   2.2915   2.6901
 4J0  C62  C  CH1   0  -0.024   17.1220   2.9023   1.6223
 4J0  C59  C  CH1   0   0.003   17.8931   4.0857   2.1907
 4J0  O58  O  OH1   0  -0.674   18.8856   3.6847   3.1032
 4J0  C55  C  CH1   0  -0.002   18.5724   4.8667   1.0690
 4J0  O57  O  OH1   0  -0.671   19.5915   4.1191   0.4533
 4J0  C56  C  CH1   0  -0.016   17.5275   5.2376   0.0219
 4J0  C60  C  CH2   0  -0.154   18.1311   5.9678  -1.1589
 4J0  O61  O  OH1   0  -0.670   17.0857   6.4636  -1.9612
 4J0  O54  O  O2    0  -0.495   16.8598   4.0878  -0.4556
 4J0  C52  C  CH1   0   0.295   16.1567   3.4062   0.5506
 4J0  O53  O  O2    0  -0.501   15.5281   2.3166  -0.0077
 4J0  C51  C  CH2   0  -0.141   14.3747   2.6011  -0.7820
 4J0  C64  C  CH2   0  -0.460   13.5567   1.3330  -0.9140
 4J0  C65  C  CH2   0  -0.514   12.3165   1.5571  -1.7799
 4J0  C40  C  CR5   0   0.172   11.4861   0.3267  -1.8957
 4J0  C39  C  CR15  0  -0.111   10.2696   0.0404  -1.3318
 4J0  N43  N  N     0  -0.319   11.8797  -0.7660  -2.5884
 4J0  N44  N  N     0  -0.098   10.9864  -1.6874  -2.4809
 4J0  N33  N  NR5   0  -0.263   10.0082  -1.2203  -1.7244
 4J0  C35  C  CH1   0  -0.155    8.8428  -2.0349  -1.4481
 4J0  C24  C  CH1   0   0.018    7.5915  -1.4806  -2.1506
 4J0  O27  O  O2    0  -0.487    6.4820  -2.2844  -1.8266
 4J0  C26  C  CH2   0  -0.150    7.7426  -1.4900  -3.6581
 4J0  O50  O  OH1   0  -0.666    6.6067  -0.8854  -4.2225
 4J0  C25  C  CH1   0   0.042    8.6155  -2.1407   0.0561
 4J0  O21  O  OH1   0  -0.658    9.7509  -2.7335   0.6189
 4J0  C15  C  CH1   0   0.005    7.3465  -2.9399   0.3183
 4J0  O49  O  OH1   0  -0.665    7.1176  -2.9289   1.7042
 4J0  C28  C  CH1   0  -0.041    6.1850  -2.2967  -0.4453
 4J0  C30  C  CR5   0   0.142    4.9101  -3.0350  -0.2448
 4J0  C17  C  CR15  0  -0.089    3.6722  -2.5461   0.0776
 4J0  N32  N  N     0  -0.310    4.8094  -4.3785  -0.3511
 4J0  N9   N  N     0  -0.084    3.5971  -4.7327  -0.1179
 4J0  N20  N  NR5   0  -0.272    2.8949  -3.6392   0.1437
 4J0  C4   C  CH1   0  -0.159    1.4782  -3.7337   0.4296
 4J0  C7   C  CH1   0   0.007    0.6372  -3.1720  -0.7287
 4J0  O31  O  O2    0  -0.473   -0.7311  -3.2614  -0.3891
 4J0  C47  C  CH2   0  -0.149    0.8429  -3.9518  -2.0101
 4J0  O48  O  OH1   0  -0.664    0.1001  -3.3332  -3.0279
 4J0  C6   C  CH1   0   0.038    1.1527  -3.0099   1.7320
 4J0  O45  O  OH1   0  -0.652    1.8876  -3.6155   2.7534
 4J0  C12  C  CH1   0  -0.030   -0.3504  -3.0789   1.9828
 4J0  O46  O  OH1   0  -0.660   -0.6390  -2.3059   3.1147
 4J0  C22  C  CH1   0   0.226   -1.0652  -2.5242   0.7486
 4J0  N13  N  NR5   0  -0.325   -2.4959  -2.5827   0.8971
 4J0  C29  C  CR15  0  -0.072   -3.3900  -1.5910   0.7393
 4J0  N18  N  N     0  -0.093   -3.0990  -3.7168   1.2266
 4J0  N16  N  N     0  -0.292   -4.3599  -3.4899   1.2817
 4J0  C8   C  CR5   0   0.124   -4.5937  -2.1872   0.9951
 4J0  C2   C  CH1   0  -0.027   -5.9593  -1.6011   0.9617
 4J0  C34  C  CH1   0   0.007   -6.8052  -2.1848  -0.1775
 4J0  O5   O  OH1   0  -0.665   -6.2509  -1.8786  -1.4303
 4J0  C36  C  CH1   0   0.039   -8.1995  -1.5726  -0.1296
 4J0  O3   O  OH1   0  -0.658   -9.0756  -2.1532  -1.0532
 4J0  O1   O  O2    0  -0.487   -6.5816  -1.8645   2.1995
 4J0  C19  C  CH1   0   0.015   -7.8346  -1.2396   2.3388
 4J0  C23  C  CH2   0  -0.149   -8.3414  -1.5276   3.7366
 4J0  O11  O  OH1   0  -0.666   -7.4481  -0.9561   4.6578
 4J0  C14  C  CH1   0  -0.156   -8.7888  -1.7808   1.2617
 4J0  N10  N  NR5   0  -0.262  -10.0959  -1.1675   1.3562
 4J0  C42  C  CR15  0  -0.115  -10.4389   0.1207   1.1703
 4J0  N37  N  N     0  -0.097  -11.1475  -1.8870   1.7076
 4J0  N38  N  N     0  -0.319  -12.1670  -1.1021   1.7538
 4J0  C41  C  CR5   0   0.176  -11.7846   0.1546   1.4316
 4J0  C80  C  CH2   0  -0.515  -12.7340   1.2997   1.3816
 4J0  C79  C  CH2   0  -0.465  -13.6973   1.2194   0.1971
 4J0  C69  C  CH2   0  -0.143  -14.6761   2.3745   0.2256
 4J0  O67  O  O2    0  -0.501  -15.5575   2.2596  -0.8789
 4J0  C75  C  CH1   0   0.297  -16.3771   3.3471  -1.0846
 4J0  O68  O  O2    0  -0.494  -17.3827   3.3440  -0.1054
 4J0  C66  C  CH1   0  -0.017  -18.2574   4.4476  -0.2137
 4J0  C78  C  CH2   0  -0.155  -19.2063   4.4290   0.9658
 4J0  O74  O  OH1   0  -0.670  -18.4672   4.6644   2.1408
 4J0  C70  C  CH1   0  -0.000  -18.9925   4.4284  -1.5493
 4J0  O73  O  OH1   0  -0.672  -19.8463   3.3120  -1.5846
 4J0  C71  C  CH1   0   0.002  -17.9655   4.3919  -2.6776
 4J0  O77  O  OH1   0  -0.674  -18.6650   4.2959  -3.8938
 4J0  C72  C  CH1   0  -0.024  -16.9966   3.2329  -2.4764
 4J0  O76  O  OH1   0  -0.671  -16.0221   3.3143  -3.4878
 4J0  H63  H  HOH1  0   0.456   16.0881   1.4478   2.3886
 4J0  H62  H  HCH1  0   0.223   17.8278   2.2076   1.1457
 4J0  H59  H  HCH1  0   0.214   17.1711   4.7631   2.6739
 4J0  H58  H  HOH1  0   0.456   18.4825   3.1017   3.7551
 4J0  H55  H  HCH1  0   0.234   18.9670   5.8030   1.4916
 4J0  H57  H  HOH1  0   0.453   20.1926   3.8148   1.1415
 4J0  H56  H  HCH1  0   0.227   16.8099   5.9152   0.5133
 4J0  H60  H  HCH2  0   0.201   18.7615   6.7773  -0.7678
 4J0  H7P  H  HCH2  0   0.208   18.7848   5.2899  -1.7186
 4J0  H61  H  HOH1  0   0.456   17.4760   6.8785  -2.7354
 4J0  H52  H  HCH1  0   0.182   15.4174   4.0893   1.0148
 4J0  H51  H  HCH2  0   0.207   13.7789   3.3844  -0.2959
 4J0  H7O  H  HCH2  0   0.213   14.6575   2.9750  -1.7723
 4J0  H7Q  H  HCH2  0   0.238   14.1691   0.5435  -1.3568
 4J0  H64  H  HCH2  0   0.235   13.2534   0.9890   0.0781
 4J0  H7R  H  HCH2  0   0.251   11.7067   2.3582  -1.3569
 4J0  H65  H  HCH2  0   0.252   12.6201   1.8880  -2.7767
 4J0  H39  H  HCR5  0   0.318    9.6116   0.6224  -0.7090
 4J0  H35  H  HCH1  0   0.302    9.0677  -3.0276  -1.8480
 4J0  H24  H  HCH1  0   0.233    7.4213  -0.4459  -1.8088
 4J0  H7M  H  HCH2  0   0.210    8.6602  -0.9558  -3.9290
 4J0  H26  H  HCH2  0   0.208    7.8672  -2.5289  -3.9933
 4J0  H50  H  HOH1  0   0.460    6.7189  -0.8759  -5.1772
 4J0  H25  H  HCH1  0   0.223    8.4541  -1.1273   0.4597
 4J0  H21  H  HOH1  0   0.457    9.6314  -2.7660   1.5739
 4J0  H15  H  HCH1  0   0.237    7.4914  -3.9617  -0.0578
 4J0  H49  H  HOH1  0   0.461    6.5787  -3.6910   1.9366
 4J0  H28  H  HCH1  0   0.247    6.0489  -1.2684  -0.0772
 4J0  H17  H  HCR5  0   0.328    3.3219  -1.5443   0.2603
 4J0  H4   H  HCH1  0   0.313    1.2659  -4.8001   0.5472
 4J0  H7   H  HCH1  0   0.248    0.9141  -2.1190  -0.8960
 4J0  H7N  H  HCH2  0   0.213    1.9135  -3.9675  -2.2422
 4J0  H47  H  HCH2  0   0.212    0.5359  -4.9931  -1.8437
 4J0  H48  H  HOH1  0   0.462    0.2505  -3.8200  -3.8432
 4J0  H6   H  HCH1  0   0.233    1.4231  -1.9468   1.6228
 4J0  H45  H  HOH1  0   0.461    1.7554  -3.1106   3.5628
 4J0  H12  H  HCH1  0   0.262   -0.6348  -4.1297   2.1183
 4J0  H46  H  HOH1  0   0.467   -1.3796  -2.6969   3.5875
 4J0  H22  H  HCH1  0   0.267   -0.8098  -1.4632   0.6264
 4J0  H29  H  HCR5  0   0.325   -3.1172  -0.5849   0.4702
 4J0  H2   H  HCH1  0   0.248   -5.8659  -0.5163   0.7991
 4J0  H34  H  HCH1  0   0.236   -6.8946  -3.2699  -0.0275
 4J0  H53  H  HOH1  0   0.463   -5.5668  -2.5220  -1.6378
 4J0  H36  H  HCH1  0   0.227   -8.0940  -0.4894  -0.3077
 4J0  H3   H  HOH1  0   0.458   -8.7463  -1.9709  -1.9395
 4J0  H19  H  HCH1  0   0.234   -7.7277  -0.1497   2.2089
 4J0  H7L  H  HCH2  0   0.210   -9.3500  -1.1116   3.8415
 4J0  H23  H  HCH2  0   0.208   -8.4291  -2.6154   3.8638
 4J0  H11  H  HOH1  0   0.460   -7.7906  -1.1138   5.5421
 4J0  H14  H  HCH1  0   0.301   -8.9496  -2.8495   1.4308
 4J0  H42  H  HCR5  0   0.317   -9.7380   0.8867   0.8837
 4J0  H81  H  HCH2  0   0.252  -13.3066   1.3312   2.3130
 4J0  H80  H  HCH2  0   0.253  -12.1658   2.2312   1.3355
 4J0  H8A  H  HCH2  0   0.237  -13.1326   1.2326  -0.7386
 4J0  H8B  H  HCH2  0   0.239  -14.2433   0.2733   0.2329
 4J0  H69  H  HCH2  0   0.213  -15.2334   2.3671   1.1689
 4J0  H7S  H  HCH2  0   0.207  -14.1347   3.3288   0.1766
 4J0  H75  H  HCH1  0   0.180  -15.7992   4.2910  -1.0198
 4J0  H66  H  HCH1  0   0.227  -17.6837   5.3888  -0.1798
 4J0  H78  H  HCH2  0   0.201  -19.9630   5.2067   0.8000
 4J0  H79  H  HCH2  0   0.208  -19.7319   3.4683   1.0021
 4J0  H74  H  HOH1  0   0.457  -19.0629   4.5744   2.8897
 4J0  H70  H  HCH1  0   0.234  -19.5622   5.3666  -1.6306
 4J0  H73  H  HOH1  0   0.452  -20.2153   3.2471  -2.4721
 4J0  H71  H  HCH1  0   0.214  -17.3890   5.3299  -2.6304
 4J0  H77  H  HOH1  0   0.456  -18.0313   4.1360  -4.6015
 4J0  H72  H  HCH1  0   0.224  -17.5532   2.2867  -2.5292
 4J0  H76  H  HOH1  0   0.457  -15.5251   2.4905  -3.5032

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
 4J0  O50  C26  single    1.405  0.020  1.405
 4J0  C26  C24  single    1.515  0.020  1.515
 4J0  O61  C60  single    1.408  0.020  1.408
 4J0  N43  N44  aromatic  1.288  0.020  1.288
 4J0  N43  C40  aromatic  1.352  0.020  1.352
 4J0  N44  N33  aromatic  1.322  0.020  1.322
 4J0  O48  C47  single    1.404  0.020  1.404
 4J0  C64  C51  single    1.515  0.020  1.515
 4J0  C64  C65  single    1.529  0.020  1.529
 4J0  C47  C7   single    1.514  0.020  1.514
 4J0  C51  O53  single    1.418  0.020  1.418
 4J0  C24  O27  single    1.408  0.020  1.408
 4J0  C24  C35  single    1.538  0.020  1.538
 4J0  C60  C56  single    1.514  0.020  1.514
 4J0  O27  C28  single    1.413  0.020  1.413
 4J0  N33  C35  single    1.448  0.020  1.448
 4J0  N33  C39  aromatic  1.346  0.020  1.346
 4J0  C40  C65  single    1.489  0.020  1.489
 4J0  C40  C39  aromatic  1.371  0.020  1.371
 4J0  O54  C56  single    1.413  0.020  1.413
 4J0  O54  C52  single    1.404  0.020  1.404
 4J0  C35  C25  single    1.525  0.020  1.525
 4J0  C23  O11  single    1.405  0.020  1.405
 4J0  C23  C19  single    1.515  0.020  1.515
 4J0  C56  C55  single    1.525  0.020  1.525
 4J0  C7   O31  single    1.413  0.020  1.413
 4J0  C7   C4   single    1.538  0.020  1.538
 4J0  O53  C52  single    1.376  0.020  1.376
 4J0  O31  C22  single    1.396  0.020  1.396
 4J0  C52  C62  single    1.528  0.020  1.528
 4J0  O77  C71  single    1.406  0.020  1.406
 4J0  O76  C72  single    1.407  0.020  1.407
 4J0  C28  C30  single    1.487  0.020  1.487
 4J0  C28  C15  single    1.532  0.020  1.532
 4J0  C30  C17  aromatic  1.369  0.020  1.369
 4J0  C30  N32  aromatic  1.352  0.020  1.352
 4J0  C17  N20  aromatic  1.343  0.020  1.343
 4J0  O1   C19  single    1.407  0.020  1.407
 4J0  O1   C2   single    1.410  0.020  1.410
 4J0  N32  N9   aromatic  1.284  0.020  1.284
 4J0  N20  C4   single    1.448  0.020  1.448
 4J0  N20  N9   aromatic  1.326  0.020  1.326
 4J0  C4   C6   single    1.525  0.020  1.525
 4J0  C25  C15  single    1.522  0.020  1.522
 4J0  C25  O21  single    1.399  0.020  1.399
 4J0  C19  C14  single    1.537  0.020  1.537
 4J0  N18  N16  aromatic  1.282  0.020  1.282
 4J0  N18  N13  aromatic  1.326  0.020  1.326
 4J0  C22  N13  single    1.440  0.020  1.440
 4J0  C22  C12  single    1.530  0.020  1.530
 4J0  C15  O49  single    1.405  0.020  1.405
 4J0  C72  C71  single    1.524  0.020  1.524
 4J0  C72  C75  single    1.528  0.020  1.528
 4J0  N16  C8   aromatic  1.354  0.020  1.354
 4J0  C55  O57  single    1.406  0.020  1.406
 4J0  C55  C59  single    1.526  0.020  1.526
 4J0  N13  C29  aromatic  1.345  0.020  1.345
 4J0  C71  C70  single    1.526  0.020  1.526
 4J0  C80  C41  single    1.488  0.020  1.488
 4J0  C80  C79  single    1.529  0.020  1.529
 4J0  C8   C29  aromatic  1.367  0.020  1.367
 4J0  C8   C2   single    1.486  0.020  1.486
 4J0  C42  C41  aromatic  1.371  0.020  1.371
 4J0  C42  N10  aromatic  1.346  0.020  1.346
 4J0  C62  C59  single    1.523  0.020  1.523
 4J0  C62  O63  single    1.407  0.020  1.407
 4J0  C14  N10  single    1.447  0.020  1.447
 4J0  C14  C36  single    1.525  0.020  1.525
 4J0  O73  C70  single    1.406  0.020  1.406
 4J0  C41  N38  aromatic  1.353  0.020  1.353
 4J0  C2   C34  single    1.534  0.020  1.534
 4J0  C59  O58  single    1.407  0.020  1.407
 4J0  N10  N37  aromatic  1.322  0.020  1.322
 4J0  O67  C75  single    1.377  0.020  1.377
 4J0  O67  C69  single    1.418  0.020  1.418
 4J0  C6   C12  single    1.525  0.020  1.525
 4J0  C6   O45  single    1.396  0.020  1.396
 4J0  C12  O46  single    1.401  0.020  1.401
 4J0  C75  O68  single    1.404  0.020  1.404
 4J0  N38  N37  aromatic  1.287  0.020  1.287
 4J0  C70  C66  single    1.525  0.020  1.525
 4J0  C79  C69  single    1.514  0.020  1.514
 4J0  C34  C36  single    1.524  0.020  1.524
 4J0  C34  O5   single    1.404  0.020  1.404
 4J0  C36  O3   single    1.399  0.020  1.399
 4J0  O68  C66  single    1.412  0.020  1.412
 4J0  C66  C78  single    1.514  0.020  1.514
 4J0  C78  O74  single    1.408  0.020  1.408
 4J0  O63  H63  single    0.850  0.020  0.980
 4J0  C62  H62  single    0.970  0.020  1.090
 4J0  C59  H59  single    0.970  0.020  1.090
 4J0  O58  H58  single    0.850  0.020  0.980
 4J0  C55  H55  single    0.970  0.020  1.090
 4J0  O57  H57  single    0.850  0.020  0.980
 4J0  C56  H56  single    0.970  0.020  1.090
 4J0  C60  H60  single    0.970  0.020  1.090
 4J0  C60  H7P  single    0.970  0.020  1.090
 4J0  O61  H61  single    0.850  0.020  0.980
 4J0  C52  H52  single    0.970  0.020  1.090
 4J0  C51  H51  single    0.970  0.020  1.090
 4J0  C51  H7O  single    0.970  0.020  1.090
 4J0  C64  H7Q  single    0.970  0.020  1.090
 4J0  C64  H64  single    0.970  0.020  1.090
 4J0  C65  H7R  single    0.970  0.020  1.090
 4J0  C65  H65  single    0.970  0.020  1.090
 4J0  C39  H39  single    0.930  0.020  1.080
 4J0  C35  H35  single    0.970  0.020  1.090
 4J0  C24  H24  single    0.970  0.020  1.090
 4J0  C26  H7M  single    0.970  0.020  1.090
 4J0  C26  H26  single    0.970  0.020  1.090
 4J0  O50  H50  single    0.850  0.020  0.980
 4J0  C25  H25  single    0.970  0.020  1.090
 4J0  O21  H21  single    0.850  0.020  0.980
 4J0  C15  H15  single    0.970  0.020  1.090
 4J0  O49  H49  single    0.850  0.020  0.980
 4J0  C28  H28  single    0.970  0.020  1.090
 4J0  C17  H17  single    0.930  0.020  1.080
 4J0  C4   H4   single    0.970  0.020  1.090
 4J0  C7   H7   single    0.970  0.020  1.090
 4J0  C47  H7N  single    0.970  0.020  1.090
 4J0  C47  H47  single    0.970  0.020  1.090
 4J0  O48  H48  single    0.850  0.020  0.980
 4J0  C6   H6   single    0.970  0.020  1.090
 4J0  O45  H45  single    0.850  0.020  0.980
 4J0  C12  H12  single    0.970  0.020  1.090
 4J0  O46  H46  single    0.850  0.020  0.980
 4J0  C22  H22  single    0.970  0.020  1.090
 4J0  C29  H29  single    0.930  0.020  1.080
 4J0  C2   H2   single    0.970  0.020  1.090
 4J0  C34  H34  single    0.970  0.020  1.090
 4J0  O5   H53  single    0.850  0.020  0.980
 4J0  C36  H36  single    0.970  0.020  1.090
 4J0  O3   H3   single    0.850  0.020  0.980
 4J0  C19  H19  single    0.970  0.020  1.090
 4J0  C23  H7L  single    0.970  0.020  1.090
 4J0  C23  H23  single    0.970  0.020  1.090
 4J0  O11  H11  single    0.850  0.020  0.980
 4J0  C14  H14  single    0.970  0.020  1.090
 4J0  C42  H42  single    0.930  0.020  1.080
 4J0  C80  H81  single    0.970  0.020  1.090
 4J0  C80  H80  single    0.970  0.020  1.090
 4J0  C79  H8A  single    0.970  0.020  1.090
 4J0  C79  H8B  single    0.970  0.020  1.090
 4J0  C69  H69  single    0.970  0.020  1.090
 4J0  C69  H7S  single    0.970  0.020  1.090
 4J0  C75  H75  single    0.970  0.020  1.090
 4J0  C66  H66  single    0.970  0.020  1.090
 4J0  C78  H78  single    0.970  0.020  1.090
 4J0  C78  H79  single    0.970  0.020  1.090
 4J0  O74  H74  single    0.850  0.020  0.980
 4J0  C70  H70  single    0.970  0.020  1.090
 4J0  O73  H73  single    0.850  0.020  0.980
 4J0  C71  H71  single    0.970  0.020  1.090
 4J0  O77  H77  single    0.850  0.020  0.980
 4J0  C72  H72  single    0.970  0.020  1.090
 4J0  O76  H76  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
 4J0  H63  O63  C62  108.65  3.000
 4J0  H62  C62  C52  108.06  3.000
 4J0  H62  C62  C59  109.14  3.000
 4J0  C52  C62  C59  109.00  3.000
 4J0  H62  C62  O63  111.48  3.000
 4J0  C59  C62  O63  107.45  3.000
 4J0  C52  C62  O63  111.65  3.000
 4J0  H59  C59  C55  107.42  3.000
 4J0  H59  C59  O58  110.68  3.000
 4J0  C55  C59  O58  107.97  3.000
 4J0  H59  C59  C62  108.04  3.000
 4J0  O58  C59  C62  112.21  3.000
 4J0  C55  C59  C62  110.41  3.000
 4J0  H58  O58  C59  108.45  3.000
 4J0  H55  C55  C56  107.61  3.000
 4J0  H55  C55  O57  111.15  3.000
 4J0  C56  C55  O57  108.99  3.000
 4J0  H55  C55  C59  108.22  3.000
 4J0  O57  C55  C59  111.86  3.000
 4J0  C56  C55  C59  108.91  3.000
 4J0  H57  O57  C55  107.91  3.000
 4J0  H56  C56  O54  110.08  3.000
 4J0  H56  C56  C60  108.10  3.000
 4J0  O54  C56  C60  108.50  3.000
 4J0  H56  C56  C55  106.82  3.000
 4J0  O54  C56  C55  110.98  3.000
 4J0  C60  C56  C55  112.31  3.000
 4J0  H7P  C60  H60  107.19  3.000
 4J0  H7P  C60  O61  111.71  3.000
 4J0  H60  C60  O61  111.69  3.000
 4J0  H7P  C60  C56  109.75  3.000
 4J0  H60  C60  C56  107.86  3.000
 4J0  O61  C60  C56  108.56  3.000
 4J0  H61  O61  C60  108.03  3.000
 4J0  C52  O54  C56  112.93  3.000
 4J0  H52  C52  O53  110.68  3.000
 4J0  H52  C52  O54  109.57  3.000
 4J0  O53  C52  O54  108.81  3.000
 4J0  H52  C52  C62  109.32  3.000
 4J0  O53  C52  C62  108.18  3.000
 4J0  O54  C52  C62  110.27  3.000
 4J0  C51  O53  C52  115.74  3.000
 4J0  H7O  C51  H51  107.27  3.000
 4J0  H7O  C51  C64  110.26  3.000
 4J0  H51  C51  C64  110.05  3.000
 4J0  H7O  C51  O53  110.61  3.000
 4J0  H51  C51  O53  110.05  3.000
 4J0  C64  C51  O53  108.59  3.000
 4J0  H64  C64  H7Q  107.21  3.000
 4J0  H64  C64  C65  109.58  3.000
 4J0  H7Q  C64  C65  109.32  3.000
 4J0  H64  C64  C51  109.53  3.000
 4J0  H7Q  C64  C51  109.72  3.000
 4J0  C65  C64  C51  111.39  3.000
 4J0  H65  C65  H7R  106.63  3.000
 4J0  H65  C65  C40  109.52  3.000
 4J0  H7R  C65  C40  108.96  3.000
 4J0  H65  C65  C64  109.60  3.000
 4J0  H7R  C65  C64  109.94  3.000
 4J0  C40  C65  C64  112.04  3.000
 4J0  N43  C40  C39  107.47  3.000
 4J0  C39  C40  C65  129.46  3.000
 4J0  N43  C40  C65  123.04  3.000
 4J0  H39  C39  N33  123.80  3.000
 4J0  H39  C39  C40  131.85  3.000
 4J0  N33  C39  C40  104.36  3.000
 4J0  N44  N43  C40  109.48  3.000
 4J0  N33  N44  N43  107.96  3.000
 4J0  C35  N33  N44  120.39  3.000
 4J0  C35  N33  C39  128.85  3.000
 4J0  N44  N33  C39  110.74  3.000
 4J0  H35  C35  C25  109.17  3.000
 4J0  H35  C35  C24  109.11  3.000
 4J0  C25  C35  C24  110.74  3.000
 4J0  H35  C35  N33  105.98  3.000
 4J0  C25  C35  N33  110.31  3.000
 4J0  C24  C35  N33  111.39  3.000
 4J0  H24  C24  C26  109.25  3.000
 4J0  H24  C24  O27  110.05  3.000
 4J0  C26  C24  O27  107.70  3.000
 4J0  H24  C24  C35  108.78  3.000
 4J0  O27  C24  C35  109.28  3.000
 4J0  C26  C24  C35  111.77  3.000
 4J0  C28  O27  C24  113.30  3.000
 4J0  H26  C26  H7M  106.89  3.000
 4J0  H26  C26  O50  112.08  3.000
 4J0  H7M  C26  O50  111.58  3.000
 4J0  H26  C26  C24  108.71  3.000
 4J0  H7M  C26  C24  109.06  3.000
 4J0  O50  C26  C24  108.44  3.000
 4J0  H50  O50  C26  107.98  3.000
 4J0  H25  C25  C15  107.30  3.000
 4J0  H25  C25  O21  111.16  3.000
 4J0  C15  C25  O21  112.63  3.000
 4J0  H25  C25  C35  108.61  3.000
 4J0  O21  C25  C35  107.77  3.000
 4J0  C15  C25  C35  109.31  3.000
 4J0  H21  O21  C25  108.21  3.000
 4J0  H15  C15  C28  108.67  3.000
 4J0  H15  C15  O49  111.51  3.000
 4J0  C28  C15  O49  111.41  3.000
 4J0  H15  C15  C25  108.62  3.000
 4J0  O49  C15  C25  107.56  3.000
 4J0  C28  C15  C25  109.02  3.000
 4J0  H49  O49  C15  108.87  3.000
 4J0  H28  C28  C30  108.23  3.000
 4J0  H28  C28  C15  108.62  3.000
 4J0  C30  C28  C15  112.00  3.000
 4J0  H28  C28  O27  110.17  3.000
 4J0  C15  C28  O27  109.37  3.000
 4J0  C30  C28  O27  108.44  3.000
 4J0  N32  C30  C17  107.82  3.000
 4J0  N32  C30  C28  123.15  3.000
 4J0  C17  C30  C28  129.02  3.000
 4J0  H17  C17  N20  124.10  3.000
 4J0  H17  C17  C30  131.76  3.000
 4J0  N20  C17  C30  104.13  3.000
 4J0  N9   N32  C30  109.28  3.000
 4J0  N20  N9   N32  107.96  3.000
 4J0  C4   N20  N9   120.22  3.000
 4J0  N9   N20  C17  110.81  3.000
 4J0  C4   N20  C17  128.97  3.000
 4J0  H4   C4   C6   109.24  3.000
 4J0  H4   C4   C7   109.33  3.000
 4J0  C6   C4   C7   110.68  3.000
 4J0  H4   C4   N20  105.94  3.000
 4J0  C6   C4   N20  110.27  3.000
 4J0  C7   C4   N20  111.25  3.000
 4J0  H7   C7   C47  109.25  3.000
 4J0  H7   C7   O31  109.90  3.000
 4J0  C47  C7   O31  107.61  3.000
 4J0  H7   C7   C4   109.03  3.000
 4J0  O31  C7   C4   109.00  3.000
 4J0  C47  C7   C4   112.03  3.000
 4J0  C22  O31  C7   113.22  3.000
 4J0  H47  C47  H7N  106.95  3.000
 4J0  H47  C47  O48  112.32  3.000
 4J0  H7N  C47  O48  111.70  3.000
 4J0  H47  C47  C7   108.79  3.000
 4J0  H7N  C47  C7   108.63  3.000
 4J0  O48  C47  C7   108.35  3.000
 4J0  H48  O48  C47  108.00  3.000
 4J0  H6   C6   C12  107.55  3.000
 4J0  H6   C6   O45  111.20  3.000
 4J0  C12  C6   O45  112.25  3.000
 4J0  H6   C6   C4   108.71  3.000
 4J0  O45  C6   C4   107.85  3.000
 4J0  C12  C6   C4   109.22  3.000
 4J0  H45  O45  C6   108.37  3.000
 4J0  H12  C12  C22  109.01  3.000
 4J0  H12  C12  O46  112.05  3.000
 4J0  C22  C12  O46  110.82  3.000
 4J0  H12  C12  C6   108.61  3.000
 4J0  O46  C12  C6   108.11  3.000
 4J0  C22  C12  C6   108.14  3.000
 4J0  H46  O46  C12  109.37  3.000
 4J0  H22  C22  N13  106.37  3.000
 4J0  H22  C22  C12  109.35  3.000
 4J0  N13  C22  C12  111.48  3.000
 4J0  H22  C22  O31  111.33  3.000
 4J0  C12  C22  O31  110.73  3.000
 4J0  N13  C22  O31  107.48  3.000
 4J0  N18  N13  C29  110.95  3.000
 4J0  C29  N13  C22  128.22  3.000
 4J0  N18  N13  C22  120.82  3.000
 4J0  H29  C29  C8   132.63  3.000
 4J0  H29  C29  N13  123.38  3.000
 4J0  C8   C29  N13  103.99  3.000
 4J0  N16  N18  N13  107.85  3.000
 4J0  C8   N16  N18  109.33  3.000
 4J0  C2   C8   N16  122.87  3.000
 4J0  C2   C8   C29  129.24  3.000
 4J0  N16  C8   C29  107.88  3.000
 4J0  H2   C2   O1   110.56  3.000
 4J0  H2   C2   C34  108.18  3.000
 4J0  O1   C2   C34  109.71  3.000
 4J0  H2   C2   C8   108.30  3.000
 4J0  C34  C2   C8   111.92  3.000
 4J0  O1   C2   C8   108.18  3.000
 4J0  H34  C34  C36  108.55  3.000
 4J0  H34  C34  O5   111.67  3.000
 4J0  C36  C34  O5   107.56  3.000
 4J0  H34  C34  C2   108.61  3.000
 4J0  O5   C34  C2   111.22  3.000
 4J0  C36  C34  C2   109.17  3.000
 4J0  H53  O5   C34  109.12  3.000
 4J0  H36  C36  C14  108.56  3.000
 4J0  H36  C36  O3   111.16  3.000
 4J0  C14  C36  O3   107.67  3.000
 4J0  H36  C36  C34  107.58  3.000
 4J0  O3   C36  C34  112.67  3.000
 4J0  C14  C36  C34  109.11  3.000
 4J0  H3   O3   C36  108.35  3.000
 4J0  C19  O1   C2   113.39  3.000
 4J0  H19  C19  C14  108.99  3.000
 4J0  H19  C19  C23  109.22  3.000
 4J0  C14  C19  C23  111.84  3.000
 4J0  H19  C19  O1   109.94  3.000
 4J0  C14  C19  O1   109.08  3.000
 4J0  C23  C19  O1   107.76  3.000
 4J0  H23  C23  H7L  106.94  3.000
 4J0  H23  C23  O11  112.19  3.000
 4J0  H7L  C23  O11  111.60  3.000
 4J0  H23  C23  C19  108.77  3.000
 4J0  H7L  C23  C19  108.91  3.000
 4J0  O11  C23  C19  108.36  3.000
 4J0  H11  O11  C23  108.05  3.000
 4J0  H14  C14  N10  105.74  3.000
 4J0  H14  C14  C19  109.08  3.000
 4J0  N10  C14  C19  111.45  3.000
 4J0  H14  C14  C36  109.35  3.000
 4J0  N10  C14  C36  110.53  3.000
 4J0  C19  C14  C36  110.56  3.000
 4J0  N37  N10  C42  110.79  3.000
 4J0  N37  N10  C14  120.35  3.000
 4J0  C42  N10  C14  128.82  3.000
 4J0  H42  C42  C41  132.20  3.000
 4J0  H42  C42  N10  123.47  3.000
 4J0  C41  C42  N10  104.33  3.000
 4J0  N38  N37  N10  107.92  3.000
 4J0  C41  N38  N37  109.52  3.000
 4J0  C80  C41  N38  122.86  3.000
 4J0  N38  C41  C42  107.45  3.000
 4J0  C80  C41  C42  129.69  3.000
 4J0  H80  C80  H81  106.49  3.000
 4J0  H80  C80  C79  109.87  3.000
 4J0  H81  C80  C79  109.35  3.000
 4J0  H80  C80  C41  109.02  3.000
 4J0  H81  C80  C41  109.12  3.000
 4J0  C79  C80  C41  112.80  3.000
 4J0  H8B  C79  H8A  107.25  3.000
 4J0  H8B  C79  C69  109.68  3.000
 4J0  H8A  C79  C69  109.93  3.000
 4J0  H8B  C79  C80  109.57  3.000
 4J0  H8A  C79  C80  109.70  3.000
 4J0  C69  C79  C80  110.65  3.000
 4J0  H7S  C69  H69  107.16  3.000
 4J0  H7S  C69  O67  110.01  3.000
 4J0  H69  C69  O67  110.73  3.000
 4J0  H7S  C69  C79  110.08  3.000
 4J0  H69  C69  C79  109.87  3.000
 4J0  O67  C69  C79  108.99  3.000
 4J0  C75  O67  C69  114.99  3.000
 4J0  H75  C75  C72  109.16  3.000
 4J0  H75  C75  O68  109.54  3.000
 4J0  C72  C75  O68  110.17  3.000
 4J0  H75  C75  O67  110.69  3.000
 4J0  O68  C75  O67  108.69  3.000
 4J0  C72  C75  O67  108.57  3.000
 4J0  C66  O68  C75  112.87  3.000
 4J0  H66  C66  C70  106.77  3.000
 4J0  H66  C66  C78  108.21  3.000
 4J0  C70  C66  C78  112.34  3.000
 4J0  H66  C66  O68  110.02  3.000
 4J0  C78  C66  O68  108.60  3.000
 4J0  C70  C66  O68  110.85  3.000
 4J0  H79  C78  H78  107.19  3.000
 4J0  H79  C78  O74  111.77  3.000
 4J0  H78  C78  O74  111.69  3.000
 4J0  H79  C78  C66  109.71  3.000
 4J0  H78  C78  C66  107.80  3.000
 4J0  O74  C78  C66  108.61  3.000
 4J0  H74  O74  C78  108.01  3.000
 4J0  H70  C70  C71  108.30  3.000
 4J0  H70  C70  O73  111.14  3.000
 4J0  C71  C70  O73  111.79  3.000
 4J0  H70  C70  C66  107.67  3.000
 4J0  O73  C70  C66  108.95  3.000
 4J0  C71  C70  C66  108.87  3.000
 4J0  H73  O73  C70  108.01  3.000
 4J0  H71  C71  C72  108.00  3.000
 4J0  H71  C71  O77  110.81  3.000
 4J0  C72  C71  O77  112.24  3.000
 4J0  H71  C71  C70  107.46  3.000
 4J0  C72  C71  C70  110.39  3.000
 4J0  O77  C71  C70  107.84  3.000
 4J0  H77  O77  C71  108.63  3.000
 4J0  H72  C72  O76  111.48  3.000
 4J0  H72  C72  C71  109.05  3.000
 4J0  O76  C72  C71  107.54  3.000
 4J0  H72  C72  C75  108.27  3.000
 4J0  C71  C72  C75  108.74  3.000
 4J0  O76  C72  C75  111.70  3.000
 4J0  H76  O76  C72  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
 4J0  CONST_01  N33  N44  N43  C40     0.00   0.0  0
 4J0  CONST_02  N44  N33  C39  C40     0.00   0.0  0
 4J0  CONST_03  N43  N44  N33  C39     0.00   0.0  0
 4J0  CONST_04  N44  N43  C40  C39     0.00   0.0  0
 4J0  CONST_05  N33  C39  C40  N43     0.00   0.0  0
 4J0  CONST_06  N9   N20  C17  C30     0.00   0.0  0
 4J0  CONST_07  N20  N9   N32  C30     0.00   0.0  0
 4J0  CONST_08  N9   N32  C30  C17     0.00   0.0  0
 4J0  CONST_09  N32  N9   N20  C17     0.00   0.0  0
 4J0  CONST_10  N20  C17  C30  N32     0.00   0.0  0
 4J0  CONST_11  C8   N16  N18  N13     0.00   0.0  0
 4J0  CONST_12  N16  C8   C29  N13     0.00   0.0  0
 4J0  CONST_13  N16  N18  N13  C29     0.00   0.0  0
 4J0  CONST_14  N18  N16  C8   C29     0.00   0.0  0
 4J0  CONST_15  C8   C29  N13  N18     0.00   0.0  0
 4J0  CONST_16  N38  C41  C42  N10     0.00   0.0  0
 4J0  CONST_17  C41  N38  N37  N10     0.00   0.0  0
 4J0  CONST_18  N37  N38  C41  C42     0.00   0.0  0
 4J0  CONST_19  N38  N37  N10  C42     0.00   0.0  0
 4J0  CONST_20  C41  C42  N10  N37     0.00   0.0  0
 4J0  CONST_21  C35  N33  C39  C40   180.00   0.0  0
 4J0  CONST_22  C35  N33  N44  N43   180.00   0.0  0
 4J0  CONST_23  N20  C17  C30  C28   180.00   0.0  0
 4J0  CONST_24  N9   N32  C30  C28   180.00   0.0  0
 4J0  CONST_25  C4   N20  C17  C30   180.00   0.0  0
 4J0  CONST_26  C4   N20  N9   N32   180.00   0.0  0
 4J0  CONST_27  N16  N18  N13  C22   180.00   0.0  0
 4J0  CONST_28  C8   C29  N13  C22   180.00   0.0  0
 4J0  CONST_29  C2   C8   C29  N13   180.00   0.0  0
 4J0  CONST_30  C2   C8   N16  N18   180.00   0.0  0
 4J0  CONST_31  C41  C42  N10  C14   180.00   0.0  0
 4J0  CONST_32  N38  N37  N10  C14   180.00   0.0  0
 4J0  CONST_33  N44  N43  C40  C65   180.00   0.0  0
 4J0  CONST_34  N33  C39  C40  C65   180.00   0.0  0
 4J0  CONST_35  C80  C41  C42  N10   180.00   0.0  0
 4J0  CONST_36  C80  C41  N38  N37   180.00   0.0  0
 4J0  CONST_37  H39  C39  C40  N43   180.00   0.0  0
 4J0  CONST_38  H17  C17  C30  C28     0.00   0.0  0
 4J0  CONST_39  H29  C29  N13  C22     0.00   0.0  0
 4J0  CONST_40  H42  C42  N10  C14     0.00   0.0  0
 4J0  Var_01    N43  C40  C65  C64   -69.74  30.0  1
 4J0  Var_02    C79  C80  C41  C42   108.24  30.0  1
 4J0  Var_03    C64  C51  O53  C52  -160.80  30.0  1
 4J0  Var_04    C40  C65  C64  C51  -178.79  30.0  3
 4J0  Var_05    C69  C79  C80  C41   177.65  30.0  3
 4J0  Var_06    H69  C69  O67  C75    67.95  30.0  3
 4J0  Var_07    C65  C64  C51  O53  -178.10  30.0  1
 4J0  Var_08    O67  C69  C79  C80  -179.52  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
 4J0  chir_01  C62  C52  C59  O63  negativ
 4J0  chir_02  C59  O58  C62  C55  positiv
 4J0  chir_03  C55  O57  C56  C59  negativ
 4J0  chir_04  C56  O54  C55  C60  negativ
 4J0  chir_05  C52  O54  O53  C62  negativ
 4J0  chir_06  C35  C24  N33  C25  negativ
 4J0  chir_07  C24  O27  C35  C26  negativ
 4J0  chir_08  C25  O21  C35  C15  negativ
 4J0  chir_09  C15  O49  C25  C28  positiv
 4J0  chir_10  C28  O27  C30  C15  negativ
 4J0  chir_11  C4   N20  C7   C6   positiv
 4J0  chir_12  C7   O31  C4   C47  negativ
 4J0  chir_13  C6   O45  C12  C4   positiv
 4J0  chir_14  C12  O46  C6   C22  positiv
 4J0  chir_15  C22  O31  N13  C12  negativ
 4J0  chir_16  C2   O1   C8   C34  negativ
 4J0  chir_17  C34  O5   C2   C36  negativ
 4J0  chir_18  C36  O3   C34  C14  positiv
 4J0  chir_19  C19  O1   C14  C23  negativ
 4J0  chir_20  C14  N10  C36  C19  negativ
 4J0  chir_21  C75  C72  O67  O68  positiv
 4J0  chir_22  C66  O68  C78  C70  positiv
 4J0  chir_23  C70  O73  C66  C71  negativ
 4J0  chir_24  C71  O77  C72  C70  positiv
 4J0  chir_25  C72  O76  C75  C71  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
 4J0  plan-1  C65  0.020
 4J0  plan-1  C40  0.020
 4J0  plan-1  C39  0.020
 4J0  plan-1  N43  0.020
 4J0  plan-1  N44  0.020
 4J0  plan-1  N33  0.020
 4J0  plan-1  C35  0.020
 4J0  plan-1  H39  0.020
 4J0  plan-2  C28  0.020
 4J0  plan-2  C30  0.020
 4J0  plan-2  C17  0.020
 4J0  plan-2  N32  0.020
 4J0  plan-2  N9   0.020
 4J0  plan-2  N20  0.020
 4J0  plan-2  C4   0.020
 4J0  plan-2  H17  0.020
 4J0  plan-3  C22  0.020
 4J0  plan-3  N13  0.020
 4J0  plan-3  C29  0.020
 4J0  plan-3  N18  0.020
 4J0  plan-3  N16  0.020
 4J0  plan-3  C8   0.020
 4J0  plan-3  C2   0.020
 4J0  plan-3  H29  0.020
 4J0  plan-4  C14  0.020
 4J0  plan-4  N10  0.020
 4J0  plan-4  C42  0.020
 4J0  plan-4  N37  0.020
 4J0  plan-4  N38  0.020
 4J0  plan-4  C41  0.020
 4J0  plan-4  C80  0.020
 4J0  plan-4  H42  0.020

