# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 05:36:17 2020
#   Inital geometry file: a 384 line input string
#   Ligand name: N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(C)(C)C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 JU1  JU1  N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide  ligand  184  71  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JU1
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
 JU1  C1    C  CH1   0   0.257    6.1765   -3.9557   1.0884
 JU1  C2    C  CH2   0  -0.162    2.5314   -4.0310   0.7024
 JU1  C3    C  CH1   0  -0.010    3.9564   -3.7564   0.2774
 JU1  C4    C  CH1   0  -0.001    4.3023   -4.3633  -1.0779
 JU1  C5    C  CH1   0   0.041    5.7622   -4.0352  -1.3848
 JU1  C6    C  CH1   0  -0.026    6.6474   -4.5370  -0.2490
 JU1  CBT   C  CH3   0  -0.662   16.6952   16.4806  -1.6580
 JU1  CBS   C  CH2   0  -0.418   16.6301   14.9618  -1.7388
 JU1  CBR   C  CH2   0  -0.406   15.3015   14.3995  -1.2476
 JU1  CBQ   C  CH2   0  -0.411   15.2218   12.8804  -1.3271
 JU1  CBP   C  CH2   0  -0.411   13.8955   12.3197  -0.8284
 JU1  CBO   C  CH2   0  -0.411   13.8142   10.8009  -0.9128
 JU1  CBN   C  CH2   0  -0.411   12.4921   10.2379  -0.4056
 JU1  CBM   C  CH2   0  -0.411   12.4110    8.7196  -0.4984
 JU1  CBL   C  CH2   0  -0.412   11.0987    8.1502   0.0264
 JU1  CBK   C  CH2   0  -0.411   11.0181    6.6329  -0.0823
 JU1  CBJ   C  CH2   0  -0.412    9.7285    6.0511   0.4833
 JU1  CBI   C  CH2   0  -0.413    9.6447    4.5366   0.3420
 JU1  CBG   C  CH2   0  -0.453    8.3196    2.4260   0.7877
 JU1  CAQ   C  CH1   0   0.014    7.1956    1.7616   1.5792
 JU1  OAR   O  OH1   0  -0.655    5.9437    2.3434   1.2986
 JU1  CAP   C  CH1   0   0.036    7.2024    0.2303   1.3939
 JU1  OAS   O  OH1   0  -0.658    8.4360   -0.2901   1.8310
 JU1  CAN   C  CH1   0  -0.179    6.0204   -0.4666   2.1008
 JU1  O1    O  O2    0  -0.494    6.4276   -2.5897   1.0907
 JU1  O5    O  OH1   0  -0.669    7.9773   -4.1888  -0.5445
 JU1  O3    O  OH1   0  -0.670    6.1216   -4.6069  -2.6165
 JU1  O2    O  O2    0  -0.500    4.8207   -4.2497   1.2881
 JU1  O6    O  OH1   0  -0.657    2.2574   -3.2586   1.8484
 JU1  O4    O  O2    0  -0.497    4.0652   -5.7500  -1.0266
 JU1  CAT   C  CH2   0  -0.210    3.5749   -6.3370  -2.2166
 JU1  CAU   C  CR6   0   0.063    3.0919   -7.7174  -1.8861
 JU1  CAV   C  CR16  0  -0.275    1.8627   -7.9122  -1.2590
 JU1  CAW   C  CR16  0  -0.300    1.4268   -9.1833  -0.9288
 JU1  CAX   C  CR6   0   0.188    2.2008  -10.3162  -1.2033
 JU1  CBA   C  CT    0  -0.171    1.6812  -11.6996  -0.8279
 JU1  CBD   C  CH3   0  -0.666    2.6656  -12.8092  -1.1972
 JU1  CBB   C  CH3   0  -0.631    1.4374  -11.7577   0.6859
 JU1  CBC   C  CH3   0  -0.630    0.3611  -11.9591  -1.5660
 JU1  CAY   C  CR16  0  -0.326    3.4288  -10.1120  -1.8252
 JU1  CAZ   C  CR16  0  -0.280    3.8666   -8.8345  -2.1598
 JU1  NAO   N  NH1   0  -0.634    4.7984   -0.2847   1.3511
 JU1  CBE   C  C     0   0.587    3.6120    0.0182   1.9067
 JU1  OBF   O  O     0  -0.509    3.4732    0.2175   3.1057
 JU1  CBU   C  CH2   0  -0.588    2.4599    0.1055   0.9261
 JU1  CBV   C  CH2   0  -0.410    1.1003    0.1795   1.5991
 JU1  CBW   C  CH2   0  -0.416   -0.0506    0.2017   0.6016
 JU1  CBX   C  CH2   0  -0.412   -1.4058    0.3131   1.2887
 JU1  CBY   C  CH2   0  -0.412   -2.5862    0.3299   0.3258
 JU1  CBZ   C  CH2   0  -0.412   -3.9252    0.4639   1.0404
 JU1  CCA   C  CH2   0  -0.412   -5.1236    0.4844   0.0997
 JU1  CCB   C  CH2   0  -0.412   -6.4505    0.6298   0.8345
 JU1  CCC   C  CH2   0  -0.412   -7.6610    0.6543  -0.0906
 JU1  CCD   C  CH2   0  -0.412   -8.9795    0.8043   0.6580
 JU1  CCE   C  CH2   0  -0.412  -10.1978    0.8315  -0.2567
 JU1  CCF   C  CH2   0  -0.412  -11.5111    0.9821   0.5010
 JU1  CCG   C  CH2   0  -0.412  -12.7342    1.0102  -0.4072
 JU1  CCH   C  CH2   0  -0.412  -14.0446    1.1592   0.3557
 JU1  CCI   C  CH2   0  -0.412  -15.2702    1.1870  -0.5493
 JU1  CCJ   C  CH2   0  -0.412  -16.5795    1.3331   0.2159
 JU1  CCK   C  CH2   0  -0.412  -17.8059    1.3591  -0.6883
 JU1  CCL   C  CH2   0  -0.412  -19.1157    1.5007   0.0769
 JU1  CCM   C  CH2   0  -0.412  -20.3414    1.5237  -0.8282
 JU1  CCN   C  CH2   0  -0.412  -21.6528    1.6591  -0.0647
 JU1  CCO   C  CH2   0  -0.411  -22.8768    1.6786  -0.9721
 JU1  CCP   C  CH2   0  -0.412  -24.1907    1.8051  -0.2113
 JU1  CCQ   C  CH2   0  -0.406  -25.4122    1.8225  -1.1220
 JU1  CCR   C  CH2   0  -0.419  -26.7302    1.9374  -0.3659
 JU1  CCS   C  CH3   0  -0.662  -27.9398    1.9508  -1.2907
 JU1  H1    H  HCH1  0   0.226    6.6996   -4.4502   1.9193
 JU1  H2    H  HCH2  0   0.199    1.8738   -3.7615  -0.1345
 JU1  H3    H  HCH2  0   0.206    2.3933   -5.1023   0.8910
 JU1  H4    H  HCH1  0   0.222    4.0654   -2.6698   0.1784
 JU1  H5    H  HCH1  0   0.241    3.6653   -3.8874  -1.8380
 JU1  H6    H  HCH1  0   0.212    5.8423   -2.9380  -1.4324
 JU1  H7    H  HCH1  0   0.232    6.5331   -5.6264  -0.1819
 JU1  H8    H  HCH3  0   0.215   16.5564   16.8282  -0.6323
 JU1  H9    H  HCH3  0   0.225   17.6551   16.8619  -2.0082
 JU1  H10   H  HCH3  0   0.215   15.9147   16.9397  -2.2679
 JU1  H11   H  HCH2  0   0.209   16.7982   14.6435  -2.7725
 JU1  H12   H  HCH2  0   0.210   17.4454   14.5262  -1.1527
 JU1  H13   H  HCH2  0   0.205   15.1357   14.7186  -0.2123
 JU1  H14   H  HCH2  0   0.205   14.4844   14.8374  -1.8320
 JU1  H15   H  HCH2  0   0.205   15.3831   12.5627  -2.3635
 JU1  H16   H  HCH2  0   0.206   16.0417   12.4425  -0.7466
 JU1  H17   H  HCH2  0   0.205   13.7366   12.6345   0.2093
 JU1  H18   H  HCH2  0   0.206   13.0750   12.7600  -1.4059
 JU1  H19   H  HCH2  0   0.205   13.9673   10.4871  -1.9516
 JU1  H20   H  HCH2  0   0.206   14.6385   10.3606  -0.3406
 JU1  H21   H  HCH2  0   0.205   12.3425   10.5467   0.6353
 JU1  H22   H  HCH2  0   0.206   11.6664   10.6813  -0.9732
 JU1  H23   H  HCH2  0   0.205   12.5486    8.4128  -1.5415
 JU1  H24   H  HCH2  0   0.206   13.2448    8.2768   0.0580
 JU1  H25   H  HCH2  0   0.205   10.9684    8.4473   1.0733
 JU1  H26   H  HCH2  0   0.206   10.2620    8.5989  -0.5205
 JU1  H27   H  HCH2  0   0.206   11.1199    6.3398  -1.1335
 JU1  H28   H  HCH2  0   0.206   11.8726    6.1861   0.4383
 JU1  H29   H  HCH2  0   0.206    9.6440    6.3237   1.5415
 JU1  H30   H  HCH2  0   0.207    8.8691    6.5116  -0.0163
 JU1  H31   H  HCH2  0   0.207    9.6672    4.2713  -0.7211
 JU1  H32   H  HCH2  0   0.207   10.5380    4.0815   0.7845
 JU1  H33   H  HCH2  0   0.208    8.4204    4.1578   2.0642
 JU1  H34   H  HCH2  0   0.212    7.5103    4.4203   0.5916
 JU1  H35   H  HCH2  0   0.216    8.1890    2.2045  -0.2794
 JU1  H36   H  HCH2  0   0.225    9.2715    1.9738   1.0760
 JU1  H37   H  HCH1  0   0.218    7.3626    1.9555   2.6481
 JU1  H38   H  HOH1  0   0.439    5.7644    2.2448   0.3575
 JU1  H39   H  HCH1  0   0.228    7.1516   -0.0009   0.3225
 JU1  H40   H  HOH1  0   0.445    8.5806   -0.0188   2.7447
 JU1  H41   H  HCH1  0   0.259    5.8744   -0.0105   3.0840
 JU1  H42   H  HCH2  0   0.215    7.1200   -2.1188   2.9863
 JU1  H43   H  HCH2  0   0.228    5.3737   -2.3415   2.8655
 JU1  H44   H  HOH1  0   0.458    8.5662   -4.7922  -0.0823
 JU1  H45   H  HOH1  0   0.449    7.0712   -4.4888  -2.7294
 JU1  H46   H  HOH1  0   0.454    1.3309   -3.3782   2.0738
 JU1  H47   H  HCH2  0   0.213    2.7466   -5.7389  -2.6184
 JU1  H48   H  HCH2  0   0.222    4.3479   -6.3858  -2.9882
 JU1  H49   H  HCR6  0   0.242    1.2319   -7.0589  -1.0365
 JU1  H50   H  HCR6  0   0.245    0.4585   -9.2881  -0.4532
 JU1  H51   H  HCH3  0   0.230    2.8556  -12.8497  -2.2715
 JU1  H52   H  HCH3  0   0.230    3.6246  -12.6946  -0.6879
 JU1  H53   H  HCH3  0   0.237    2.2561  -13.7761  -0.9004
 JU1  H54   H  HCH3  0   0.227    1.0740  -12.7473   0.9701
 JU1  H55   H  HCH3  0   0.228    2.3568  -11.5655   1.2414
 JU1  H56   H  HCH3  0   0.228    0.6932  -11.0293   1.0098
 JU1  H57   H  HCH3  0   0.228   -0.3979  -11.2162  -1.3177
 JU1  H58   H  HCH3  0   0.228    0.5051  -11.9399  -2.6477
 JU1  H59   H  HCH3  0   0.227   -0.0400  -12.9395  -1.2991
 JU1  H60   H  HCR6  0   0.249    4.0689  -10.9509  -2.0631
 JU1  H61   H  HCR6  0   0.246    4.8277   -8.7158  -2.6473
 JU1  H62   H  HNH1  0   0.392    4.8277   -0.4689   0.3612
 JU1  H63   H  HCH2  0   0.261    2.6150    0.9832   0.2888
 JU1  H64   H  HCH2  0   0.252    2.4979   -0.7584   0.2555
 JU1  H65   H  HCH2  0   0.218    0.9790   -0.6779   2.2656
 JU1  H66   H  HCH2  0   0.216    1.0467    1.0703   2.2303
 JU1  H67   H  HCH2  0   0.209    0.0764    1.0403  -0.0920
 JU1  H68   H  HCH2  0   0.208   -0.0221   -0.7067  -0.0109
 JU1  H69   H  HCH2  0   0.207   -1.5248   -0.5204   1.9900
 JU1  H70   H  HCH2  0   0.207   -1.4258    1.2238   1.8981
 JU1  H71   H  HCH2  0   0.206   -2.4668    1.1572  -0.3825
 JU1  H72   H  HCH2  0   0.207   -2.5810   -0.5869  -0.2745
 JU1  H73   H  HCH2  0   0.206   -4.0398   -0.3615   1.7520
 JU1  H74   H  HCH2  0   0.206   -3.9233    1.3808   1.6410
 JU1  H75   H  HCH2  0   0.206   -5.0108    1.3075  -0.6147
 JU1  H76   H  HCH2  0   0.206   -5.1347   -0.4351  -0.4965
 JU1  H77   H  HCH2  0   0.206   -6.5602   -0.1927   1.5501
 JU1  H78   H  HCH2  0   0.206   -6.4345    1.5486   1.4319
 JU1  H79   H  HCH2  0   0.206   -7.5535    1.4763  -0.8072
 JU1  H80   H  HCH2  0   0.206   -7.6823   -0.2655  -0.6862
 JU1  H81   H  HCH2  0   0.206   -9.0848   -0.0176   1.3751
 JU1  H82   H  HCH2  0   0.206   -8.9551    1.7235   1.2546
 JU1  H83   H  HCH2  0   0.206  -10.0947    1.6538  -0.9734
 JU1  H84   H  HCH2  0   0.206  -10.2247   -0.0878  -0.8529
 JU1  H85   H  HCH2  0   0.206  -11.6126    0.1597   1.2181
 JU1  H86   H  HCH2  0   0.206  -11.4826    1.9009   1.0979
 JU1  H87   H  HCH2  0   0.206  -12.6346    1.8334  -1.1235
 JU1  H88   H  HCH2  0   0.206  -12.7635    0.0917  -1.0046
 JU1  H89   H  HCH2  0   0.206  -14.1432    0.3359   1.0722
 JU1  H90   H  HCH2  0   0.206  -14.0148    2.0774   0.9533
 JU1  H91   H  HCH2  0   0.206  -15.1731    2.0112  -1.2648
 JU1  H92   H  HCH2  0   0.206  -15.2995    0.2693  -1.1479
 JU1  H93   H  HCH2  0   0.206  -16.6758    0.5091   0.9318
 JU1  H94   H  HCH2  0   0.206  -16.5508    2.2510   0.8141
 JU1  H95   H  HCH2  0   0.206  -17.7110    2.1845  -1.4028
 JU1  H96   H  HCH2  0   0.206  -17.8330    0.4422  -1.2881
 JU1  H97   H  HCH2  0   0.206  -19.2098    0.6758   0.7920
 JU1  H98   H  HCH2  0   0.206  -19.0900    2.4182   0.6759
 JU1  H99   H  HCH2  0   0.206  -20.2488    2.3504  -1.5415
 JU1  H100  H  HCH2  0   0.206  -20.3644    0.6075  -1.4294
 JU1  H101  H  HCH2  0   0.206  -21.7448    0.8327   0.6490
 JU1  H102  H  HCH2  0   0.206  -21.6316    2.5758   0.5358
 JU1  H103  H  HCH2  0   0.206  -22.7868    2.5078  -1.6829
 JU1  H104  H  HCH2  0   0.206  -22.8941    0.7641  -1.5760
 JU1  H105  H  HCH2  0   0.206  -24.2806    0.9753   0.4988
 JU1  H106  H  HCH2  0   0.206  -24.1753    2.7194   0.3930
 JU1  H107  H  HCH2  0   0.206  -25.3255    2.6559  -1.8284
 JU1  H108  H  HCH2  0   0.205  -25.4232    0.9112  -1.7311
 JU1  H109  H  HCH2  0   0.210  -26.8163    1.1044   0.3391
 JU1  H110  H  HCH2  0   0.210  -26.7216    2.8477   0.2419
 JU1  H111  H  HCH3  0   0.225  -28.8741    2.0262  -0.7330
 JU1  H112  H  HCH3  0   0.216  -27.8969    2.7955  -1.9806
 JU1  H113  H  HCH3  0   0.215  -27.9858    1.0390  -1.8894
 JU1  CAM   C  CH2   0  -0.129    6.2517   -1.9524   2.3399
 JU1  CBH   C  CH2   0  -0.410    8.4045    3.9345   0.9913

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
 JU1  CBT  CBS   single    1.522  0.020  1.522
 JU1  CBS  CBR   single    1.524  0.020  1.524
 JU1  CBQ  CBR   single    1.523  0.020  1.523
 JU1  CBQ  CBP   single    1.524  0.020  1.524
 JU1  CBO  CBP   single    1.523  0.020  1.523
 JU1  CBO  CBN   single    1.524  0.020  1.524
 JU1  CBN  CBM   single    1.523  0.020  1.523
 JU1  CBM  CBL   single    1.524  0.020  1.524
 JU1  CBL  CBK   single    1.523  0.020  1.523
 JU1  CBK  CBJ   single    1.524  0.020  1.524
 JU1  CBJ  CBI   single    1.523  0.020  1.523
 JU1  OAR  CAQ   single    1.409  0.020  1.409
 JU1  CBI  CBH   single    1.524  0.020  1.524
 JU1  CBH  CBG   single    1.525  0.020  1.525
 JU1  CAQ  CBG   single    1.527  0.020  1.527
 JU1  CAQ  CAP   single    1.543  0.020  1.543
 JU1  CBD  CBA   single    1.529  0.020  1.529
 JU1  CAP  OAS   single    1.408  0.020  1.408
 JU1  CAP  CAN   single    1.543  0.020  1.543
 JU1  CCA  CCB   single    1.524  0.020  1.524
 JU1  CCA  CBZ   single    1.524  0.020  1.524
 JU1  CBY  CBZ   single    1.524  0.020  1.524
 JU1  CBY  CBX   single    1.523  0.020  1.523
 JU1  O5   C6    single    1.406  0.020  1.406
 JU1  CCB  CCC   single    1.524  0.020  1.524
 JU1  O3   C5    single    1.405  0.020  1.405
 JU1  CBW  CBX   single    1.523  0.020  1.523
 JU1  CBW  CBV   single    1.523  0.020  1.523
 JU1  NAO  CAN   single    1.445  0.020  1.445
 JU1  NAO  CBE   single    1.345  0.020  1.345
 JU1  CBA  CBC   single    1.535  0.020  1.535
 JU1  CBA  CBB   single    1.534  0.020  1.534
 JU1  CBA  CAX   single    1.525  0.020  1.525
 JU1  CAN  CAM   single    1.523  0.020  1.523
 JU1  C5   C6    single    1.525  0.020  1.525
 JU1  C5   C4    single    1.528  0.020  1.528
 JU1  CCS  CCR   single    1.523  0.020  1.523
 JU1  C6   C1    single    1.532  0.020  1.532
 JU1  O1   CAM   single    1.413  0.020  1.413
 JU1  O1   C1    single    1.389  0.020  1.389
 JU1  CCD  CCC   single    1.524  0.020  1.524
 JU1  CCD  CCE   single    1.524  0.020  1.524
 JU1  CAY  CAX   aromatic  1.392  0.020  1.392
 JU1  CAY  CAZ   aromatic  1.391  0.020  1.391
 JU1  CAX  CAW   aromatic  1.399  0.020  1.399
 JU1  CBU  CBE   single    1.515  0.020  1.515
 JU1  CBU  CBV   single    1.519  0.020  1.519
 JU1  CBE  OBF   double    1.223  0.020  1.223
 JU1  CCR  CCQ   single    1.524  0.020  1.524
 JU1  C1   O2    single    1.402  0.020  1.402
 JU1  CAZ  CAU   aromatic  1.387  0.020  1.387
 JU1  C4   O4    single    1.408  0.020  1.408
 JU1  C4   C3    single    1.525  0.020  1.525
 JU1  CAW  CAV   aromatic  1.384  0.020  1.384
 JU1  CCE  CCF   single    1.524  0.020  1.524
 JU1  O4   CAT   single    1.415  0.020  1.415
 JU1  CAU  CAV   aromatic  1.394  0.020  1.394
 JU1  CAU  CAT   single    1.499  0.020  1.499
 JU1  C3   O2    single    1.418  0.020  1.418
 JU1  C3   C2    single    1.512  0.020  1.512
 JU1  CCQ  CCP   single    1.524  0.020  1.524
 JU1  CCF  CCG   single    1.524  0.020  1.524
 JU1  CCP  CCO   single    1.524  0.020  1.524
 JU1  C2   O6    single    1.409  0.020  1.409
 JU1  CCG  CCH   single    1.524  0.020  1.524
 JU1  CCO  CCN   single    1.524  0.020  1.524
 JU1  CCH  CCI   single    1.524  0.020  1.524
 JU1  CCN  CCM   single    1.524  0.020  1.524
 JU1  CCM  CCL   single    1.524  0.020  1.524
 JU1  CCJ  CCI   single    1.524  0.020  1.524
 JU1  CCJ  CCK   single    1.524  0.020  1.524
 JU1  CCK  CCL   single    1.524  0.020  1.524
 JU1  C1   H1    single    0.970  0.020  1.090
 JU1  C2   H2    single    0.970  0.020  1.090
 JU1  C2   H3    single    0.970  0.020  1.090
 JU1  C3   H4    single    0.970  0.020  1.090
 JU1  C4   H5    single    0.970  0.020  1.090
 JU1  C5   H6    single    0.970  0.020  1.090
 JU1  C6   H7    single    0.970  0.020  1.090
 JU1  CBT  H8    single    0.970  0.020  1.090
 JU1  CBT  H9    single    0.970  0.020  1.090
 JU1  CBT  H10   single    0.970  0.020  1.090
 JU1  CBS  H11   single    0.970  0.020  1.090
 JU1  CBS  H12   single    0.970  0.020  1.090
 JU1  CBR  H13   single    0.970  0.020  1.090
 JU1  CBR  H14   single    0.970  0.020  1.090
 JU1  CBQ  H15   single    0.970  0.020  1.090
 JU1  CBQ  H16   single    0.970  0.020  1.090
 JU1  CBP  H17   single    0.970  0.020  1.090
 JU1  CBP  H18   single    0.970  0.020  1.090
 JU1  CBO  H19   single    0.970  0.020  1.090
 JU1  CBO  H20   single    0.970  0.020  1.090
 JU1  CBN  H21   single    0.970  0.020  1.090
 JU1  CBN  H22   single    0.970  0.020  1.090
 JU1  CBM  H23   single    0.970  0.020  1.090
 JU1  CBM  H24   single    0.970  0.020  1.090
 JU1  CBL  H25   single    0.970  0.020  1.090
 JU1  CBL  H26   single    0.970  0.020  1.090
 JU1  CBK  H27   single    0.970  0.020  1.090
 JU1  CBK  H28   single    0.970  0.020  1.090
 JU1  CBJ  H29   single    0.970  0.020  1.090
 JU1  CBJ  H30   single    0.970  0.020  1.090
 JU1  CBI  H31   single    0.970  0.020  1.090
 JU1  CBI  H32   single    0.970  0.020  1.090
 JU1  CBH  H33   single    0.970  0.020  1.090
 JU1  CBH  H34   single    0.970  0.020  1.090
 JU1  CBG  H35   single    0.970  0.020  1.090
 JU1  CBG  H36   single    0.970  0.020  1.090
 JU1  CAQ  H37   single    0.970  0.020  1.090
 JU1  OAR  H38   single    0.850  0.020  0.980
 JU1  CAP  H39   single    0.970  0.020  1.090
 JU1  OAS  H40   single    0.850  0.020  0.980
 JU1  CAN  H41   single    0.970  0.020  1.090
 JU1  CAM  H42   single    0.970  0.020  1.090
 JU1  CAM  H43   single    0.970  0.020  1.090
 JU1  O5   H44   single    0.850  0.020  0.980
 JU1  O3   H45   single    0.850  0.020  0.980
 JU1  O6   H46   single    0.850  0.020  0.980
 JU1  CAT  H47   single    0.970  0.020  1.090
 JU1  CAT  H48   single    0.970  0.020  1.090
 JU1  CAV  H49   single    0.930  0.020  1.080
 JU1  CAW  H50   single    0.930  0.020  1.080
 JU1  CBD  H51   single    0.970  0.020  1.090
 JU1  CBD  H52   single    0.970  0.020  1.090
 JU1  CBD  H53   single    0.970  0.020  1.090
 JU1  CBB  H54   single    0.970  0.020  1.090
 JU1  CBB  H55   single    0.970  0.020  1.090
 JU1  CBB  H56   single    0.970  0.020  1.090
 JU1  CBC  H57   single    0.970  0.020  1.090
 JU1  CBC  H58   single    0.970  0.020  1.090
 JU1  CBC  H59   single    0.970  0.020  1.090
 JU1  CAY  H60   single    0.930  0.020  1.080
 JU1  CAZ  H61   single    0.930  0.020  1.080
 JU1  NAO  H62   single    0.860  0.020  1.020
 JU1  CBU  H63   single    0.970  0.020  1.090
 JU1  CBU  H64   single    0.970  0.020  1.090
 JU1  CBV  H65   single    0.970  0.020  1.090
 JU1  CBV  H66   single    0.970  0.020  1.090
 JU1  CBW  H67   single    0.970  0.020  1.090
 JU1  CBW  H68   single    0.970  0.020  1.090
 JU1  CBX  H69   single    0.970  0.020  1.090
 JU1  CBX  H70   single    0.970  0.020  1.090
 JU1  CBY  H71   single    0.970  0.020  1.090
 JU1  CBY  H72   single    0.970  0.020  1.090
 JU1  CBZ  H73   single    0.970  0.020  1.090
 JU1  CBZ  H74   single    0.970  0.020  1.090
 JU1  CCA  H75   single    0.970  0.020  1.090
 JU1  CCA  H76   single    0.970  0.020  1.090
 JU1  CCB  H77   single    0.970  0.020  1.090
 JU1  CCB  H78   single    0.970  0.020  1.090
 JU1  CCC  H79   single    0.970  0.020  1.090
 JU1  CCC  H80   single    0.970  0.020  1.090
 JU1  CCD  H81   single    0.970  0.020  1.090
 JU1  CCD  H82   single    0.970  0.020  1.090
 JU1  CCE  H83   single    0.970  0.020  1.090
 JU1  CCE  H84   single    0.970  0.020  1.090
 JU1  CCF  H85   single    0.970  0.020  1.090
 JU1  CCF  H86   single    0.970  0.020  1.090
 JU1  CCG  H87   single    0.970  0.020  1.090
 JU1  CCG  H88   single    0.970  0.020  1.090
 JU1  CCH  H89   single    0.970  0.020  1.090
 JU1  CCH  H90   single    0.970  0.020  1.090
 JU1  CCI  H91   single    0.970  0.020  1.090
 JU1  CCI  H92   single    0.970  0.020  1.090
 JU1  CCJ  H93   single    0.970  0.020  1.090
 JU1  CCJ  H94   single    0.970  0.020  1.090
 JU1  CCK  H95   single    0.970  0.020  1.090
 JU1  CCK  H96   single    0.970  0.020  1.090
 JU1  CCL  H97   single    0.970  0.020  1.090
 JU1  CCL  H98   single    0.970  0.020  1.090
 JU1  CCM  H99   single    0.970  0.020  1.090
 JU1  CCM  H100  single    0.970  0.020  1.090
 JU1  CCN  H101  single    0.970  0.020  1.090
 JU1  CCN  H102  single    0.970  0.020  1.090
 JU1  CCO  H103  single    0.970  0.020  1.090
 JU1  CCO  H104  single    0.970  0.020  1.090
 JU1  CCP  H105  single    0.970  0.020  1.090
 JU1  CCP  H106  single    0.970  0.020  1.090
 JU1  CCQ  H107  single    0.970  0.020  1.090
 JU1  CCQ  H108  single    0.970  0.020  1.090
 JU1  CCR  H109  single    0.970  0.020  1.090
 JU1  CCR  H110  single    0.970  0.020  1.090
 JU1  CCS  H111  single    0.970  0.020  1.090
 JU1  CCS  H112  single    0.970  0.020  1.090
 JU1  CCS  H113  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
 JU1  H1    C1   O2    104.96  3.000
 JU1  H1    C1   O1    110.80  3.000
 JU1  O2    C1   O1    112.39  3.000
 JU1  H1    C1   C6    110.04  3.000
 JU1  O2    C1   C6    110.00  3.000
 JU1  O1    C1   C6    108.61  3.000
 JU1  H3    C2   H2    107.18  3.000
 JU1  H3    C2   O6    111.79  3.000
 JU1  H2    C2   O6    111.65  3.000
 JU1  H3    C2   C3    110.15  3.000
 JU1  H2    C2   C3    107.80  3.000
 JU1  O6    C2   C3    108.20  3.000
 JU1  H4    C3   O2    110.39  3.000
 JU1  H4    C3   C4    106.95  3.000
 JU1  O2    C3   C4    110.90  3.000
 JU1  H4    C3   C2    107.40  3.000
 JU1  O2    C3   C2    108.11  3.000
 JU1  C4    C3   C2    113.04  3.000
 JU1  H5    C4   O4    110.73  3.000
 JU1  H5    C4   C5    108.76  3.000
 JU1  O4    C4   C5    112.33  3.000
 JU1  H5    C4   C3    108.10  3.000
 JU1  O4    C4   C3    108.75  3.000
 JU1  C5    C4   C3    108.05  3.000
 JU1  H6    C5   O3    110.43  3.000
 JU1  H6    C5   C6    108.53  3.000
 JU1  O3    C5   C6    111.76  3.000
 JU1  H6    C5   C4    106.99  3.000
 JU1  C6    C5   C4    109.54  3.000
 JU1  O3    C5   C4    109.47  3.000
 JU1  H7    C6   O5    110.93  3.000
 JU1  H7    C6   C5    108.16  3.000
 JU1  O5    C6   C5    108.12  3.000
 JU1  H7    C6   C1    106.93  3.000
 JU1  C5    C6   C1    110.29  3.000
 JU1  O5    C6   C1    112.34  3.000
 JU1  H10   CBT  H9    107.63  3.000
 JU1  H10   CBT  H8    107.46  3.000
 JU1  H9    CBT  H8    107.59  3.000
 JU1  H10   CBT  CBS   111.06  3.000
 JU1  H9    CBT  CBS   111.68  3.000
 JU1  H8    CBT  CBS   111.22  3.000
 JU1  H12   CBS  H11   106.00  3.000
 JU1  H12   CBS  CBR   109.26  3.000
 JU1  H11   CBS  CBR   109.33  3.000
 JU1  H12   CBS  CBT   109.68  3.000
 JU1  H11   CBS  CBT   109.49  3.000
 JU1  CBR   CBS  CBT   112.85  3.000
 JU1  H14   CBR  H13   105.94  3.000
 JU1  H14   CBR  CBQ   109.37  3.000
 JU1  H13   CBR  CBQ   109.37  3.000
 JU1  H14   CBR  CBS   109.31  3.000
 JU1  H13   CBR  CBS   109.21  3.000
 JU1  CBQ   CBR  CBS   113.37  3.000
 JU1  H16   CBQ  H15   105.96  3.000
 JU1  H16   CBQ  CBP   109.32  3.000
 JU1  H15   CBQ  CBP   109.32  3.000
 JU1  H16   CBQ  CBR   109.37  3.000
 JU1  H15   CBQ  CBR   109.32  3.000
 JU1  CBP   CBQ  CBR   113.29  3.000
 JU1  H18   CBP  H17   105.96  3.000
 JU1  H18   CBP  CBO   109.36  3.000
 JU1  H17   CBP  CBO   109.34  3.000
 JU1  H18   CBP  CBQ   109.35  3.000
 JU1  H17   CBP  CBQ   109.29  3.000
 JU1  CBO   CBP  CBQ   113.28  3.000
 JU1  H20   CBO  H19   105.95  3.000
 JU1  H20   CBO  CBN   109.29  3.000
 JU1  H19   CBO  CBN   109.32  3.000
 JU1  H20   CBO  CBP   109.36  3.000
 JU1  H19   CBO  CBP   109.31  3.000
 JU1  CBN   CBO  CBP   113.35  3.000
 JU1  H22   CBN  H21   105.97  3.000
 JU1  H22   CBN  CBM   109.37  3.000
 JU1  H21   CBN  CBM   109.36  3.000
 JU1  H22   CBN  CBO   109.38  3.000
 JU1  H21   CBN  CBO   109.29  3.000
 JU1  CBM   CBN  CBO   113.22  3.000
 JU1  H24   CBM  H23   105.93  3.000
 JU1  H24   CBM  CBL   109.24  3.000
 JU1  H23   CBM  CBL   109.35  3.000
 JU1  H24   CBM  CBN   109.34  3.000
 JU1  H23   CBM  CBN   109.29  3.000
 JU1  CBL   CBM  CBN   113.41  3.000
 JU1  H26   CBL  H25   105.96  3.000
 JU1  H26   CBL  CBK   109.39  3.000
 JU1  H25   CBL  CBK   109.38  3.000
 JU1  H26   CBL  CBM   109.43  3.000
 JU1  H25   CBL  CBM   109.27  3.000
 JU1  CBK   CBL  CBM   113.15  3.000
 JU1  H28   CBK  H27   105.92  3.000
 JU1  H28   CBK  CBJ   109.14  3.000
 JU1  H27   CBK  CBJ   109.42  3.000
 JU1  H28   CBK  CBL   109.33  3.000
 JU1  H27   CBK  CBL   109.26  3.000
 JU1  CBJ   CBK  CBL   113.49  3.000
 JU1  H30   CBJ  H29   105.98  3.000
 JU1  H30   CBJ  CBI   109.41  3.000
 JU1  H29   CBJ  CBI   109.42  3.000
 JU1  H30   CBJ  CBK   109.53  3.000
 JU1  H29   CBJ  CBK   109.19  3.000
 JU1  CBI   CBJ  CBK   113.06  3.000
 JU1  H32   CBI  H31   105.93  3.000
 JU1  H32   CBI  CBH   109.10  3.000
 JU1  H31   CBI  CBH   109.54  3.000
 JU1  H32   CBI  CBJ   109.31  3.000
 JU1  H31   CBI  CBJ   109.23  3.000
 JU1  CBH   CBI  CBJ   113.46  3.000
 JU1  H36   CBG  H35   106.06  3.000
 JU1  H36   CBG  CAQ   108.94  3.000
 JU1  H35   CBG  CAQ   109.18  3.000
 JU1  H36   CBG  CBH   109.01  3.000
 JU1  H35   CBG  CBH   109.64  3.000
 JU1  CAQ   CBG  CBH   113.72  3.000
 JU1  H37   CAQ  CAP   106.94  3.000
 JU1  H37   CAQ  OAR   104.82  3.000
 JU1  CAP   CAQ  OAR   112.95  3.000
 JU1  H37   CAQ  CBG   108.39  3.000
 JU1  CAP   CAQ  CBG   111.50  3.000
 JU1  OAR   CAQ  CBG   111.79  3.000
 JU1  H38   OAR  CAQ   108.53  3.000
 JU1  H39   CAP  CAN   108.46  3.000
 JU1  H39   CAP  OAS   105.41  3.000
 JU1  CAN   CAP  OAS   111.21  3.000
 JU1  H39   CAP  CAQ   109.04  3.000
 JU1  CAN   CAP  CAQ   112.95  3.000
 JU1  OAS   CAP  CAQ   109.47  3.000
 JU1  H40   OAS  CAP   108.76  3.000
 JU1  H41   CAN  NAO   107.52  3.000
 JU1  H41   CAN  CAM   106.62  3.000
 JU1  NAO   CAN  CAM   109.43  3.000
 JU1  H41   CAN  CAP   109.01  3.000
 JU1  CAM   CAN  CAP   113.34  3.000
 JU1  NAO   CAN  CAP   110.68  3.000
 JU1  CAM   O1   C1    114.99  3.000
 JU1  H44   O5   C6    108.83  3.000
 JU1  H45   O3   C5    107.76  3.000
 JU1  C3    O2   C1    114.52  3.000
 JU1  H46   O6   C2    108.06  3.000
 JU1  CAT   O4   C4    115.88  3.000
 JU1  H48   CAT  H47   107.42  3.000
 JU1  H48   CAT  CAU   110.01  3.000
 JU1  H47   CAT  CAU   109.83  3.000
 JU1  H48   CAT  O4    111.54  3.000
 JU1  H47   CAT  O4    110.08  3.000
 JU1  CAU   CAT  O4    107.96  3.000
 JU1  CAZ   CAU  CAV   117.97  3.000
 JU1  CAV   CAU  CAT   120.80  3.000
 JU1  CAZ   CAU  CAT   121.21  3.000
 JU1  H49   CAV  CAW   119.39  3.000
 JU1  H49   CAV  CAU   119.70  3.000
 JU1  CAW   CAV  CAU   120.90  3.000
 JU1  H50   CAW  CAX   120.13  3.000
 JU1  H50   CAW  CAV   118.36  3.000
 JU1  CAX   CAW  CAV   121.51  3.000
 JU1  CAY   CAX  CBA   122.95  3.000
 JU1  CAY   CAX  CAW   117.20  3.000
 JU1  CBA   CAX  CAW   119.86  3.000
 JU1  CBC   CBA  CBB   109.35  3.000
 JU1  CBB   CBA  CBD   108.25  3.000
 JU1  CBC   CBA  CBD   108.36  3.000
 JU1  CBB   CBA  CAX   109.36  3.000
 JU1  CBC   CBA  CAX   109.16  3.000
 JU1  CBD   CBA  CAX   112.32  3.000
 JU1  H53   CBD  H52   107.20  3.000
 JU1  H53   CBD  H51   107.47  3.000
 JU1  H52   CBD  H51   108.06  3.000
 JU1  H53   CBD  CBA   109.62  3.000
 JU1  H52   CBD  CBA   112.13  3.000
 JU1  H51   CBD  CBA   112.13  3.000
 JU1  H56   CBB  H55   107.83  3.000
 JU1  H56   CBB  H54   107.52  3.000
 JU1  H55   CBB  H54   107.91  3.000
 JU1  H56   CBB  CBA   112.10  3.000
 JU1  H55   CBB  CBA   111.20  3.000
 JU1  H54   CBB  CBA   110.12  3.000
 JU1  H59   CBC  H58   107.84  3.000
 JU1  H59   CBC  H57   107.47  3.000
 JU1  H58   CBC  H57   107.78  3.000
 JU1  H59   CBC  CBA   110.50  3.000
 JU1  H58   CBC  CBA   111.11  3.000
 JU1  H57   CBC  CBA   111.96  3.000
 JU1  H60   CAY  CAZ   118.23  3.000
 JU1  H60   CAY  CAX   120.45  3.000
 JU1  CAZ   CAY  CAX   121.33  3.000
 JU1  H61   CAZ  CAY   119.19  3.000
 JU1  H61   CAZ  CAU   119.72  3.000
 JU1  CAY   CAZ  CAU   121.09  3.000
 JU1  H62   NAO  CBE   118.23  3.000
 JU1  H62   NAO  CAN   117.52  3.000
 JU1  CBE   NAO  CAN   124.06  3.000
 JU1  CBU   CBE  OBF   122.59  3.000
 JU1  OBF   CBE  NAO   122.80  3.000
 JU1  CBU   CBE  NAO   114.61  3.000
 JU1  H64   CBU  H63   105.73  3.000
 JU1  H64   CBU  CBV   109.94  3.000
 JU1  H63   CBU  CBV   110.21  3.000
 JU1  H64   CBU  CBE   108.94  3.000
 JU1  H63   CBU  CBE   108.35  3.000
 JU1  CBV   CBU  CBE   113.37  3.000
 JU1  H66   CBV  H65   106.37  3.000
 JU1  H66   CBV  CBW   109.22  3.000
 JU1  H65   CBV  CBW   109.09  3.000
 JU1  H66   CBV  CBU   109.84  3.000
 JU1  H65   CBV  CBU   109.35  3.000
 JU1  CBW   CBV  CBU   112.76  3.000
 JU1  H68   CBW  H67   106.12  3.000
 JU1  H68   CBW  CBX   109.62  3.000
 JU1  H67   CBW  CBX   109.43  3.000
 JU1  H68   CBW  CBV   109.53  3.000
 JU1  H67   CBW  CBV   109.77  3.000
 JU1  CBX   CBW  CBV   112.20  3.000
 JU1  H70   CBX  H69   105.91  3.000
 JU1  H70   CBX  CBY   109.16  3.000
 JU1  H69   CBX  CBY   109.19  3.000
 JU1  H70   CBX  CBW   109.13  3.000
 JU1  H69   CBX  CBW   109.25  3.000
 JU1  CBY   CBX  CBW   113.89  3.000
 JU1  H72   CBY  H71   106.08  3.000
 JU1  H72   CBY  CBZ   109.56  3.000
 JU1  H71   CBY  CBZ   109.42  3.000
 JU1  H72   CBY  CBX   109.47  3.000
 JU1  H71   CBY  CBX   109.42  3.000
 JU1  CBZ   CBY  CBX   112.68  3.000
 JU1  H74   CBZ  H73   105.93  3.000
 JU1  H74   CBZ  CCA   109.17  3.000
 JU1  H73   CBZ  CCA   109.20  3.000
 JU1  H74   CBZ  CBY   109.21  3.000
 JU1  H73   CBZ  CBY   109.28  3.000
 JU1  CCA   CBZ  CBY   113.76  3.000
 JU1  H76   CCA  H75   106.05  3.000
 JU1  H76   CCA  CCB   109.49  3.000
 JU1  H75   CCA  CCB   109.42  3.000
 JU1  H76   CCA  CBZ   109.42  3.000
 JU1  H75   CCA  CBZ   109.37  3.000
 JU1  CCB   CCA  CBZ   112.86  3.000
 JU1  H78   CCB  H77   105.95  3.000
 JU1  H78   CCB  CCC   109.21  3.000
 JU1  H77   CCB  CCC   109.21  3.000
 JU1  H78   CCB  CCA   109.27  3.000
 JU1  H77   CCB  CCA   109.30  3.000
 JU1  CCC   CCB  CCA   113.61  3.000
 JU1  H80   CCC  H79   106.03  3.000
 JU1  H80   CCC  CCD   109.44  3.000
 JU1  H79   CCC  CCD   109.41  3.000
 JU1  H80   CCC  CCB   109.38  3.000
 JU1  H79   CCC  CCB   109.34  3.000
 JU1  CCD   CCC  CCB   113.00  3.000
 JU1  H82   CCD  H81   105.96  3.000
 JU1  H82   CCD  CCE   109.24  3.000
 JU1  H81   CCD  CCE   109.23  3.000
 JU1  H82   CCD  CCC   109.32  3.000
 JU1  H81   CCD  CCC   109.32  3.000
 JU1  CCE   CCD  CCC   113.50  3.000
 JU1  H84   CCE  H83   106.02  3.000
 JU1  H84   CCE  CCF   109.41  3.000
 JU1  H83   CCE  CCF   109.40  3.000
 JU1  H84   CCE  CCD   109.35  3.000
 JU1  H83   CCE  CCD   109.32  3.000
 JU1  CCF   CCE  CCD   113.10  3.000
 JU1  H86   CCF  H85   105.97  3.000
 JU1  H86   CCF  CCG   109.27  3.000
 JU1  H85   CCF  CCG   109.24  3.000
 JU1  H86   CCF  CCE   109.35  3.000
 JU1  H85   CCF  CCE   109.33  3.000
 JU1  CCG   CCF  CCE   113.41  3.000
 JU1  H88   CCG  H87   106.00  3.000
 JU1  H88   CCG  CCH   109.39  3.000
 JU1  H87   CCG  CCH   109.40  3.000
 JU1  H88   CCG  CCF   109.32  3.000
 JU1  H87   CCG  CCF   109.30  3.000
 JU1  CCH   CCG  CCF   113.19  3.000
 JU1  H90   CCH  H89   105.98  3.000
 JU1  H90   CCH  CCI   109.29  3.000
 JU1  H89   CCH  CCI   109.25  3.000
 JU1  H90   CCH  CCG   109.37  3.000
 JU1  H89   CCH  CCG   109.35  3.000
 JU1  CCI   CCH  CCG   113.34  3.000
 JU1  H92   CCI  H91   105.99  3.000
 JU1  H92   CCI  CCJ   109.37  3.000
 JU1  H91   CCI  CCJ   109.39  3.000
 JU1  H92   CCI  CCH   109.30  3.000
 JU1  H91   CCI  CCH   109.28  3.000
 JU1  CCJ   CCI  CCH   113.25  3.000
 JU1  H94   CCJ  H93   105.99  3.000
 JU1  H94   CCJ  CCK   109.31  3.000
 JU1  H93   CCJ  CCK   109.26  3.000
 JU1  H94   CCJ  CCI   109.38  3.000
 JU1  H93   CCJ  CCI   109.36  3.000
 JU1  CCK   CCJ  CCI   113.28  3.000
 JU1  H96   CCK  H95   105.99  3.000
 JU1  H96   CCK  CCL   109.35  3.000
 JU1  H95   CCK  CCL   109.38  3.000
 JU1  H96   CCK  CCJ   109.29  3.000
 JU1  H95   CCK  CCJ   109.28  3.000
 JU1  CCL   CCK  CCJ   113.30  3.000
 JU1  H98   CCL  H97   105.99  3.000
 JU1  H98   CCL  CCM   109.32  3.000
 JU1  H97   CCL  CCM   109.27  3.000
 JU1  H98   CCL  CCK   109.40  3.000
 JU1  H97   CCL  CCK   109.37  3.000
 JU1  CCM   CCL  CCK   113.24  3.000
 JU1  H100  CCM  H99   105.98  3.000
 JU1  H100  CCM  CCN   109.34  3.000
 JU1  H99   CCM  CCN   109.38  3.000
 JU1  H100  CCM  CCL   109.28  3.000
 JU1  H99   CCM  CCL   109.27  3.000
 JU1  CCN   CCM  CCL   113.33  3.000
 JU1  H102  CCN  H101  106.00  3.000
 JU1  H102  CCN  CCO   109.33  3.000
 JU1  H101  CCN  CCO   109.27  3.000
 JU1  H102  CCN  CCM   109.41  3.000
 JU1  H101  CCN  CCM   109.37  3.000
 JU1  CCO   CCN  CCM   113.21  3.000
 JU1  H104  CCO  H103  105.98  3.000
 JU1  H104  CCO  CCP   109.32  3.000
 JU1  H103  CCO  CCP   109.39  3.000
 JU1  H104  CCO  CCN   109.27  3.000
 JU1  H103  CCO  CCN   109.27  3.000
 JU1  CCP   CCO  CCN   113.35  3.000
 JU1  H106  CCP  H105  106.00  3.000
 JU1  H106  CCP  CCQ   109.35  3.000
 JU1  H105  CCP  CCQ   109.28  3.000
 JU1  H106  CCP  CCO   109.41  3.000
 JU1  H105  CCP  CCO   109.36  3.000
 JU1  CCQ   CCP  CCO   113.19  3.000
 JU1  H108  CCQ  H107  105.96  3.000
 JU1  H108  CCQ  CCR   109.25  3.000
 JU1  H107  CCQ  CCR   109.32  3.000
 JU1  H108  CCQ  CCP   109.31  3.000
 JU1  H107  CCQ  CCP   109.31  3.000
 JU1  CCR   CCQ  CCP   113.43  3.000
 JU1  H110  CCR  H109  106.02  3.000
 JU1  H110  CCR  CCS   109.64  3.000
 JU1  H109  CCR  CCS   109.60  3.000
 JU1  H110  CCR  CCQ   109.35  3.000
 JU1  H109  CCR  CCQ   109.28  3.000
 JU1  CCS   CCR  CCQ   112.73  3.000
 JU1  H113  CCS  H112  107.54  3.000
 JU1  H113  CCS  H111  107.58  3.000
 JU1  H112  CCS  H111  107.67  3.000
 JU1  H113  CCS  CCR   111.04  3.000
 JU1  H112  CCS  CCR   111.07  3.000
 JU1  H111  CCS  CCR   111.75  3.000
 JU1  H43   CAM  H42   107.37  3.000
 JU1  H43   CAM  O1    111.34  3.000
 JU1  H42   CAM  O1    110.76  3.000
 JU1  H43   CAM  CAN   107.48  3.000
 JU1  H42   CAM  CAN   111.18  3.000
 JU1  O1    CAM  CAN   108.67  3.000
 JU1  H34   CBH  H33   106.21  3.000
 JU1  H34   CBH  CBG   110.19  3.000
 JU1  H33   CBH  CBG   109.46  3.000
 JU1  H34   CBH  CBI   109.53  3.000
 JU1  H33   CBH  CBI   108.95  3.000
 JU1  CBG   CBH  CBI   112.30  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
 JU1  CONST_01  CAX   CAY  CAZ  CAU     0.00   0.0  0
 JU1  CONST_02  CAX   CAW  CAV  CAU     0.00   0.0  0
 JU1  CONST_03  CAY   CAX  CAW  CAV     0.00   0.0  0
 JU1  CONST_04  CAY   CAZ  CAU  CAV     0.00   0.0  0
 JU1  CONST_05  CAZ   CAY  CAX  CAW     0.00   0.0  0
 JU1  CONST_06  CAZ   CAU  CAV  CAW     0.00   0.0  0
 JU1  CONST_07  CAY   CAZ  CAU  CAT   180.00   0.0  0
 JU1  CONST_08  CAW   CAV  CAU  CAT   180.00   0.0  0
 JU1  CONST_09  CBA   CAX  CAW  CAV   180.00   0.0  0
 JU1  CONST_10  CAZ   CAY  CAX  CBA   180.00   0.0  0
 JU1  CONST_11  H60   CAY  CAZ  CAU   180.00   0.0  0
 JU1  CONST_12  H50   CAW  CAV  CAU   180.00   0.0  0
 JU1  CONST_13  H61   CAZ  CAU  CAV   180.00   0.0  0
 JU1  CONST_14  H49   CAV  CAW  CAX   180.00   0.0  0
 JU1  CONST_15  CBU   CBE  NAO  CAN   180.00   0.0  0
 JU1  CONST_16  OBF   CBE  NAO  CAN     0.00   0.0  0
 JU1  CONST_17  H62   NAO  CBE  OBF   180.00   0.0  0
 JU1  Var_01    CAU   CAT  O4   C4   -167.20  30.0  3
 JU1  Var_02    CAZ   CAU  CAT  O4   -100.41  30.0  2
 JU1  Var_03    CBD   CBA  CAX  CAW  -179.66  30.0  2
 JU1  Var_04    CAN   CAM  O1   C1   -158.11  30.0  3
 JU1  Var_05    H51   CBD  CBA  CAX   -61.34  30.0  3
 JU1  Var_06    H57   CBC  CBA  CAX   -59.27  30.0  3
 JU1  Var_07    H54   CBB  CBA  CAX  -179.44  30.0  3
 JU1  Var_08    CBQ   CBR  CBS  CBT   179.83  30.0  3
 JU1  Var_09    CBP   CBQ  CBR  CBS   179.69  30.0  1
 JU1  Var_10    CBO   CBP  CBQ  CBR   179.79  30.0  3
 JU1  Var_11    CBN   CBO  CBP  CBQ   179.61  30.0  1
 JU1  Var_12    CBM   CBN  CBO  CBP   179.69  30.0  3
 JU1  Var_13    CBL   CBM  CBN  CBO   179.17  30.0  3
 JU1  Var_14    CBK   CBL  CBM  CBN   179.41  30.0  3
 JU1  Var_15    CBJ   CBK  CBL  CBM   178.05  30.0  3
 JU1  Var_16    CBI   CBJ  CBK  CBL   178.74  30.0  3
 JU1  Var_17    CBH   CBI  CBJ  CBK   175.96  30.0  3
 JU1  Var_18    CBG   CBH  CBI  CBJ   177.78  30.0  3
 JU1  Var_19    CAQ   CBG  CBH  CBI   172.23  30.0  3
 JU1  Var_20    CBV   CBU  CBE  NAO   168.81  30.0  2
 JU1  Var_21    CBW   CBV  CBU  CBE  -177.34  30.0  3
 JU1  Var_22    CBX   CBW  CBV  CBU  -178.49  30.0  2
 JU1  Var_23    CBY   CBX  CBW  CBV  -179.64  30.0  3
 JU1  Var_24    CBZ   CBY  CBX  CBW  -179.10  30.0  1
 JU1  Var_25    CCA   CBZ  CBY  CBX   179.95  30.0  3
 JU1  Var_26    CCB   CCA  CBZ  CBY  -179.56  30.0  1
 JU1  Var_27    CCC   CCB  CCA  CBZ   179.92  30.0  3
 JU1  Var_28    CCD   CCC  CCB  CCA  -179.82  30.0  3
 JU1  Var_29    CCE   CCD  CCC  CCB   179.95  30.0  1
 JU1  Var_30    CCF   CCE  CCD  CCC  -179.98  30.0  3
 JU1  Var_31    CCG   CCF  CCE  CCD   179.99  30.0  3
 JU1  Var_32    CCH   CCG  CCF  CCE   179.93  30.0  3
 JU1  Var_33    CCI   CCH  CCG  CCF  -179.97  30.0  3
 JU1  Var_34    CCJ   CCI  CCH  CCG   179.88  30.0  3
 JU1  Var_35    CCK   CCJ  CCI  CCH  -179.92  30.0  1
 JU1  Var_36    CCL   CCK  CCJ  CCI   179.82  30.0  3
 JU1  Var_37    CCM   CCL  CCK  CCJ  -179.88  30.0  3
 JU1  Var_38    CCN   CCM  CCL  CCK   179.75  30.0  1
 JU1  Var_39    CCO   CCN  CCM  CCL  -179.87  30.0  1
 JU1  Var_40    CCP   CCO  CCN  CCM   179.64  30.0  1
 JU1  Var_41    CCQ   CCP  CCO  CCN  -179.93  30.0  1
 JU1  Var_42    CCR   CCQ  CCP  CCO   179.53  30.0  1
 JU1  Var_43    CCS   CCR  CCQ  CCP  -179.90  30.0  1
 JU1  Var_44    H8    CBT  CBS  CBR    59.44  30.0  3
 JU1  Var_45    H111  CCS  CCR  CCQ   179.59  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
 JU1  chir_01  C1   C6   O1   O2   negativ
 JU1  chir_02  C3   O2   C4   C2   negativ
 JU1  chir_03  C4   O4   C5   C3   positiv
 JU1  chir_04  C5   O3   C4   C6   negativ
 JU1  chir_05  C6   O5   C5   C1   positiv
 JU1  chir_06  CAQ  OAR  CBG  CAP  positiv
 JU1  chir_07  CAP  OAS  CAQ  CAN  positiv
 JU1  chir_08  CAN  NAO  CAP  CAM  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
 JU1  plan-1  CAT  0.020
 JU1  plan-1  CAU  0.020
 JU1  plan-1  CAV  0.020
 JU1  plan-1  CAW  0.020
 JU1  plan-1  CAX  0.020
 JU1  plan-1  CBA  0.020
 JU1  plan-1  CAY  0.020
 JU1  plan-1  CAZ  0.020
 JU1  plan-1  H49  0.020
 JU1  plan-1  H50  0.020
 JU1  plan-1  H60  0.020
 JU1  plan-1  H61  0.020
 JU1  plan-2  CAN  0.020
 JU1  plan-2  NAO  0.020
 JU1  plan-2  CBE  0.020
 JU1  plan-2  OBF  0.020
 JU1  plan-2  CBU  0.020
 JU1  plan-2  H62  0.020

