# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 18:35:55 2020
#   Inital geometry file: a 360 line input string
#   Ligand name: N-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)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(Cl)c(Cl)c2)[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
 JU4  JU4  N-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide  ligand  172  69  .  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_JU4
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
 JU4  C4    C   CH1   0  -0.007   -3.9477   -4.3946   0.9527
 JU4  C5    C   CH1   0   0.035   -5.4187   -4.1173   1.2561
 JU4  C6    C   CH1   0  -0.025   -6.2797   -4.5949   0.0921
 JU4  O2    O   O2    0  -0.498   -4.4436   -4.1840  -1.4090
 JU4  C2    C   CH2   0  -0.160   -2.1700   -3.9063  -0.7898
 JU4  CBT   C   CH3   0  -0.662  -16.8110   16.2508   1.7293
 JU4  CBS   C   CH2   0  -0.418  -16.7316   14.7323   1.8031
 JU4  CBR   C   CH2   0  -0.406  -15.3949   14.1853   1.3165
 JU4  CBQ   C   CH2   0  -0.411  -15.3012   12.6666   1.3871
 JU4  CBP   C   CH2   0  -0.411  -13.9658   12.1227   0.8939
 JU4  CBO   C   CH2   0  -0.411  -13.8686   10.6043   0.9673
 JU4  CBN   C   CH2   0  -0.411  -12.5351   10.0614   0.4682
 JU4  CBM   C   CH2   0  -0.411  -12.4357    8.5433   0.5456
 JU4  CBL   C   CH2   0  -0.411  -11.1071    7.9993   0.0349
 JU4  CBK   C   CH2   0  -0.411  -11.0059    6.4818   0.1194
 JU4  CBJ   C   CH2   0  -0.412   -9.6906    5.9334  -0.4198
 JU4  CBI   C   CH2   0  -0.413   -9.5862    4.4171  -0.3198
 JU4  CBG   C   CH2   0  -0.450   -8.2033    2.3456  -0.7868
 JU4  CAQ   C   CH1   0   0.013   -7.0238    1.7418  -1.5459
 JU4  OAR   O   OH1   0  -0.655   -5.8035    2.3366  -1.1670
 JU4  CAP   C   CH1   0   0.040   -6.9977    0.2041  -1.4302
 JU4  OAS   O   OH1   0  -0.659   -8.2128   -0.3292  -1.9033
 JU4  CAN   C   CH1   0  -0.185   -5.7942   -0.4368  -2.1543
 JU4  CAM   C   CH2   0  -0.128   -5.9728   -1.9249  -2.4198
 JU4  O1    O   O2    0  -0.495   -6.1146   -2.5938  -1.1816
 JU4  C1    C   CH1   0   0.257   -5.8123   -3.9489  -1.2173
 JU4  O5    O   OH1   0  -0.669   -7.6203   -4.2928   0.3877
 JU4  O3    O   OH1   0  -0.667   -5.7740   -4.7428   2.4622
 JU4  C3    C   CH1   0  -0.015   -3.6085   -3.7097  -0.3662
 JU4  O6    O   OH1   0  -0.655   -1.9081   -3.0452  -1.8722
 JU4  O4    O   O2    0  -0.499   -3.6573   -5.7662   0.8216
 JU4  CAT   C   CH2   0  -0.201   -3.4115   -6.4850   2.0086
 JU4  CAU   C   CR6   0   0.092   -2.4461   -7.5979   1.7080
 JU4  CAV   C   CR16  0  -0.255   -1.2373   -7.3209   1.0776
 JU4  CAW   C   CR6   0   0.025   -0.3322   -8.3343   0.8155
 JU4  CL1   CL  CL    0  -0.099    1.1568   -7.9556   0.0343
 JU4  CAX   C   CR6   0  -0.018   -0.6246   -9.6457   1.1804
 JU4  CL2   CL  CL    0  -0.098    0.4912  -10.9175   0.8589
 JU4  CAY   C   CR16  0  -0.198   -1.8267   -9.9291   1.8068
 JU4  CAZ   C   CR16  0  -0.311   -2.7310   -8.9095   2.0630
 JU4  NAO   N   NH1   0  -0.633   -4.5712   -0.2319  -1.4141
 JU4  CBE   C   C     0   0.587   -3.4419    0.2736  -1.9395
 JU4  OBF   O   O     0  -0.508   -3.3543    0.6377  -3.1042
 JU4  CBU   C   CH2   0  -0.586   -2.2833    0.3704  -0.9693
 JU4  CBV   C   CH2   0  -0.409   -0.9316    0.4693  -1.6575
 JU4  CBW   C   CH2   0  -0.416    0.2280    0.5002  -0.6704
 JU4  CBX   C   CH2   0  -0.412    1.5765    0.6401  -1.3652
 JU4  CBY   C   CH2   0  -0.412    2.7608    0.6668  -0.4072
 JU4  CBZ   C   CH2   0  -0.412    4.0960    0.8273  -1.1235
 JU4  CCA   C   CH2   0  -0.412    5.2943    0.8605  -0.1831
 JU4  CCB   C   CH2   0  -0.412    6.6197    1.0297  -0.9153
 JU4  CCC   C   CH2   0  -0.412    7.8273    1.0686   0.0130
 JU4  CCD   C   CH2   0  -0.412    9.1462    1.2406  -0.7303
 JU4  CCE   C   CH2   0  -0.412   10.3599    1.2826   0.1899
 JU4  CCF   C   CH2   0  -0.412   11.6748    1.4543  -0.5604
 JU4  CCG   C   CH2   0  -0.412   12.8921    1.4969   0.3551
 JU4  CCH   C   CH2   0  -0.412   14.2051    1.6660  -0.3991
 JU4  CCI   C   CH2   0  -0.412   15.4242    1.7071   0.5141
 JU4  CCJ   C   CH2   0  -0.412   16.7370    1.8720  -0.2415
 JU4  CCK   C   CH2   0  -0.412   17.9564    1.9098   0.6715
 JU4  CCL   C   CH2   0  -0.412   19.2701    2.0690  -0.0836
 JU4  CCM   C   CH2   0  -0.412   20.4887    2.1025   0.8306
 JU4  CCN   C   CH2   0  -0.412   21.8043    2.2540   0.0773
 JU4  CCO   C   CH2   0  -0.411   23.0212    2.2831   0.9940
 JU4  CCP   C   CH2   0  -0.411   24.3395    2.4247   0.2435
 JU4  CCQ   C   CH2   0  -0.406   25.5539    2.4502   1.1634
 JU4  CCR   C   CH2   0  -0.419   26.8764    2.5799   0.4176
 JU4  CCS   C   CH3   0  -0.662   28.0790    2.6013   1.3514
 JU4  H1    H   HCH1  0   0.247   -3.3310   -3.9477   1.7471
 JU4  H2    H   HCH1  0   0.215   -5.5247   -3.0248   1.3455
 JU4  H3    H   HCH1  0   0.233   -6.1372   -5.6775  -0.0194
 JU4  H4    H   HCH2  0   0.201   -1.5310   -3.6774   0.0735
 JU4  H5    H   HCH2  0   0.203   -1.9974   -4.9559  -1.0557
 JU4  H6    H   HCH3  0   0.215  -16.6693   16.6045   0.7060
 JU4  H7    H   HCH3  0   0.225  -17.7766   16.6210   2.0754
 JU4  H8    H   HCH3  0   0.215  -16.0387   16.7145   2.3460
 JU4  H9    H   HCH2  0   0.209  -16.9023   14.4073   2.8343
 JU4  H10   H   HCH2  0   0.209  -17.5395   14.2918   1.2104
 JU4  H11   H   HCH2  0   0.205  -15.2259   14.5122   0.2842
 JU4  H12   H   HCH2  0   0.205  -14.5854   14.6271   1.9085
 JU4  H13   H   HCH2  0   0.205  -15.4662   12.3406   2.4203
 JU4  H14   H   HCH2  0   0.206  -16.1127   12.2245   0.7983
 JU4  H15   H   HCH2  0   0.205  -13.8027   12.4469  -0.1402
 JU4  H16   H   HCH2  0   0.206  -13.1540   12.5670   1.4805
 JU4  H17   H   HCH2  0   0.205  -14.0278   10.2804   2.0021
 JU4  H18   H   HCH2  0   0.206  -14.6826   10.1596   0.3838
 JU4  H19   H   HCH2  0   0.205  -12.3783   10.3829  -0.5677
 JU4  H20   H   HCH2  0   0.206  -11.7207   10.5085   1.0491
 JU4  H21   H   HCH2  0   0.205  -12.5848    8.2226   1.5828
 JU4  H22   H   HCH2  0   0.206  -13.2548    8.0961  -0.0287
 JU4  H23   H   HCH2  0   0.205  -10.9625    8.3153  -1.0046
 JU4  H24   H   HCH2  0   0.206  -10.2864    8.4503   0.6038
 JU4  H25   H   HCH2  0   0.206  -11.1315    6.1678   1.1619
 JU4  H26   H   HCH2  0   0.206  -11.8381    6.0313  -0.4330
 JU4  H27   H   HCH2  0   0.205   -9.5753    6.2371  -1.4666
 JU4  H28   H   HCH2  0   0.207   -8.8549    6.3918   0.1204
 JU4  H29   H   HCH2  0   0.207   -9.6548    4.1183   0.7325
 JU4  H30   H   HCH2  0   0.206  -10.4481    3.9603  -0.8189
 JU4  H31   H   HCH2  0   0.207   -8.2645    4.1325  -1.9870
 JU4  H32   H   HCH2  0   0.212   -7.4407    4.3408  -0.4569
 JU4  H33   H   HCH2  0   0.215   -8.1272    2.0768   0.2748
 JU4  H34   H   HCH2  0   0.225   -9.1300    1.8937  -1.1476
 JU4  H35   H   HCH1  0   0.218   -7.1379    1.9866  -2.6111
 JU4  H36   H   HOH1  0   0.439   -5.6595    2.1671  -0.2299
 JU4  H37   H   HCH1  0   0.227   -6.9511   -0.0699  -0.3688
 JU4  H38   H   HOH1  0   0.445   -8.3487   -0.0354  -2.8114
 JU4  H39   H   HCH1  0   0.261   -5.6686    0.0421  -3.1290
 JU4  H40   H   HCH2  0   0.216   -6.8399   -2.1123  -3.0618
 JU4  H41   H   HCH2  0   0.228   -5.0846   -2.2718  -2.9569
 JU4  H42   H   HCH1  0   0.228   -6.3057   -4.4351  -2.0707
 JU4  H43   H   HOH1  0   0.459   -8.1898   -4.8907  -0.1051
 JU4  H44   H   HOH1  0   0.450   -6.7269   -4.6526   2.5730
 JU4  H45   H   HCH1  0   0.225   -3.7565   -2.6341  -0.2112
 JU4  H46   H   HOH1  0   0.454   -0.9777   -3.1254  -2.0989
 JU4  H47   H   HCH2  0   0.226   -2.9759   -5.8299   2.7738
 JU4  H48   H   HCH2  0   0.235   -4.3322   -6.8987   2.4285
 JU4  H49   H   HCR6  0   0.276   -0.9866   -6.3065   0.7966
 JU4  H50   H   HCR6  0   0.289   -2.0600  -10.9477   2.0846
 JU4  H51   H   HCR6  0   0.270   -3.6700   -9.1495   2.5452
 JU4  H52   H   HNH1  0   0.392   -4.5572   -0.5322  -0.4530
 JU4  H53   H   HCH2  0   0.261   -2.4449    1.2490  -0.3343
 JU4  H54   H   HCH2  0   0.248   -2.2978   -0.4924  -0.2977
 JU4  H55   H   HCH2  0   0.218   -0.8050   -0.3814  -2.3320
 JU4  H56   H   HCH2  0   0.216   -0.8989    1.3655  -2.2818
 JU4  H57   H   HCH2  0   0.208    0.0930    1.3300   0.0324
 JU4  H58   H   HCH2  0   0.208    0.2188   -0.4144  -0.0668
 JU4  H59   H   HCH2  0   0.207    1.7050   -0.1849  -2.0748
 JU4  H60   H   HCH2  0   0.207    1.5786    1.5569  -1.9659
 JU4  H61   H   HCH2  0   0.206    2.6312    1.4862   0.3086
 JU4  H62   H   HCH2  0   0.206    2.7713   -0.2549   0.1854
 JU4  H63   H   HCH2  0   0.206    4.2226    0.0086  -1.8407
 JU4  H64   H   HCH2  0   0.206    4.0788    1.7482  -1.7178
 JU4  H65   H   HCH2  0   0.206    5.1690    1.6777   0.5360
 JU4  H66   H   HCH2  0   0.206    5.3186   -0.0620   0.4081
 JU4  H67   H   HCH2  0   0.206    6.7431    0.2121  -1.6343
 JU4  H68   H   HCH2  0   0.206    6.5908    1.9509  -1.5086
 JU4  H69   H   HCH2  0   0.206    7.7058    1.8863   0.7321
 JU4  H70   H   HCH2  0   0.206    7.8600    0.1471   0.6053
 JU4  H71   H   HCH2  0   0.206    9.2662    0.4226  -1.4495
 JU4  H72   H   HCH2  0   0.206    9.1108    2.1613  -1.3240
 JU4  H73   H   HCH2  0   0.206   10.2416    2.1013   0.9085
 JU4  H74   H   HCH2  0   0.206   10.3969    0.3622   0.7837
 JU4  H75   H   HCH2  0   0.206   11.7917    0.6356  -1.2793
 JU4  H76   H   HCH2  0   0.206   11.6366    2.3745  -1.1547
 JU4  H77   H   HCH2  0   0.206   12.7770    2.3167   1.0729
 JU4  H78   H   HCH2  0   0.206   12.9303    0.5774   0.9502
 JU4  H79   H   HCH2  0   0.206   14.3191    0.8465  -1.1176
 JU4  H80   H   HCH2  0   0.206   14.1671    2.5858  -0.9940
 JU4  H81   H   HCH2  0   0.206   15.3119    2.5279   1.2313
 JU4  H82   H   HCH2  0   0.206   15.4611    0.7881   1.1103
 JU4  H83   H   HCH2  0   0.206   16.8482    1.0517  -0.9595
 JU4  H84   H   HCH2  0   0.206   16.7012    2.7916  -0.8368
 JU4  H85   H   HCH2  0   0.206   17.8469    2.7318   1.3878
 JU4  H86   H   HCH2  0   0.206   17.9898    0.9914   1.2687
 JU4  H87   H   HCH2  0   0.206   19.3785    1.2476  -0.8008
 JU4  H88   H   HCH2  0   0.206   19.2385    2.9881  -0.6798
 JU4  H89   H   HCH2  0   0.206   20.3821    2.9261   1.5455
 JU4  H90   H   HCH2  0   0.206   20.5169    1.1849   1.4294
 JU4  H91   H   HCH2  0   0.206   21.9100    1.4308  -0.6381
 JU4  H92   H   HCH2  0   0.206   21.7782    3.1723  -0.5205
 JU4  H93   H   HCH2  0   0.206   22.9178    3.1093   1.7063
 JU4  H94   H   HCH2  0   0.206   23.0428    1.3671   1.5954
 JU4  H95   H   HCH2  0   0.206   24.4424    1.5982  -0.4687
 JU4  H96   H   HCH2  0   0.206   24.3201    3.3409  -0.3577
 JU4  H97   H   HCH2  0   0.206   25.4543    3.2802   1.8720
 JU4  H98   H   HCH2  0   0.205   25.5687    1.5368   1.7693
 JU4  H99   H   HCH2  0   0.210   26.9754    1.7503  -0.2896
 JU4  H100  H   HCH2  0   0.210   26.8640    3.4923  -0.1871
 JU4  H101  H   HCH3  0   0.225   29.0166    2.6866   0.8009
 JU4  H102  H   HCH3  0   0.216   28.0234    3.4434   2.0435
 JU4  H103  H   HCH3  0   0.215   28.1287    1.6881   1.9477
 JU4  CBH   C   CH2   0  -0.410   -8.3036    3.8605  -0.9258

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
 JU4  CBS  CBT   single    1.522  0.020  1.522
 JU4  CBS  CBR   single    1.524  0.020  1.524
 JU4  CBQ  CBR   single    1.523  0.020  1.523
 JU4  CBQ  CBP   single    1.524  0.020  1.524
 JU4  CBO  CBP   single    1.523  0.020  1.523
 JU4  CBO  CBN   single    1.524  0.020  1.524
 JU4  CBN  CBM   single    1.523  0.020  1.523
 JU4  CBM  CBL   single    1.524  0.020  1.524
 JU4  CBL  CBK   single    1.523  0.020  1.523
 JU4  CBK  CBJ   single    1.524  0.020  1.524
 JU4  CBJ  CBI   single    1.523  0.020  1.523
 JU4  OAR  CAQ   single    1.409  0.020  1.409
 JU4  CBI  CBH   single    1.524  0.020  1.524
 JU4  CBH  CBG   single    1.525  0.020  1.525
 JU4  CAQ  CBG   single    1.527  0.020  1.527
 JU4  CAQ  CAP   single    1.542  0.020  1.542
 JU4  CAP  OAS   single    1.409  0.020  1.409
 JU4  CAP  CAN   single    1.544  0.020  1.544
 JU4  CCA  CCB   single    1.524  0.020  1.524
 JU4  CCA  CBZ   single    1.524  0.020  1.524
 JU4  O5   C6    single    1.406  0.020  1.406
 JU4  CBY  CBZ   single    1.524  0.020  1.524
 JU4  CBY  CBX   single    1.523  0.020  1.523
 JU4  CCB  CCC   single    1.524  0.020  1.524
 JU4  O3   C5    single    1.404  0.020  1.404
 JU4  CBW  CBX   single    1.523  0.020  1.523
 JU4  CBW  CBV   single    1.523  0.020  1.523
 JU4  NAO  CAN   single    1.444  0.020  1.444
 JU4  NAO  CBE   single    1.344  0.020  1.344
 JU4  CL2  CAX   single    1.722  0.020  1.722
 JU4  CCS  CCR   single    1.523  0.020  1.523
 JU4  CAN  CAM   single    1.522  0.020  1.522
 JU4  C5   C6    single    1.525  0.020  1.525
 JU4  C5   C4    single    1.527  0.020  1.527
 JU4  C6   C1    single    1.533  0.020  1.533
 JU4  CCC  CCD   single    1.524  0.020  1.524
 JU4  O1   CAM   single    1.414  0.020  1.414
 JU4  O1   C1    single    1.389  0.020  1.389
 JU4  CBU  CBE   single    1.514  0.020  1.514
 JU4  CBU  CBV   single    1.520  0.020  1.520
 JU4  CCD  CCE   single    1.524  0.020  1.524
 JU4  CAY  CAX   aromatic  1.385  0.020  1.385
 JU4  CAY  CAZ   aromatic  1.387  0.020  1.387
 JU4  CAX  CAW   aromatic  1.392  0.020  1.392
 JU4  CBE  OBF   double    1.223  0.020  1.223
 JU4  CCR  CCQ   single    1.524  0.020  1.524
 JU4  C1   O2    single    1.402  0.020  1.402
 JU4  C4   O4    single    1.408  0.020  1.408
 JU4  C4   C3    single    1.524  0.020  1.524
 JU4  CAZ  CAU   aromatic  1.388  0.020  1.388
 JU4  CAW  CL1   single    1.724  0.020  1.724
 JU4  CAW  CAV   aromatic  1.384  0.020  1.384
 JU4  CCE  CCF   single    1.524  0.020  1.524
 JU4  O4   CAT   single    1.409  0.020  1.409
 JU4  CAU  CAV   aromatic  1.391  0.020  1.391
 JU4  CAU  CAT   single    1.504  0.020  1.504
 JU4  C3   O2    single    1.418  0.020  1.418
 JU4  C3   C2    single    1.512  0.020  1.512
 JU4  CCQ  CCP   single    1.524  0.020  1.524
 JU4  CCF  CCG   single    1.524  0.020  1.524
 JU4  CCP  CCO   single    1.524  0.020  1.524
 JU4  C2   O6    single    1.408  0.020  1.408
 JU4  CCG  CCH   single    1.524  0.020  1.524
 JU4  CCO  CCN   single    1.524  0.020  1.524
 JU4  CCH  CCI   single    1.524  0.020  1.524
 JU4  CCN  CCM   single    1.524  0.020  1.524
 JU4  CCM  CCL   single    1.524  0.020  1.524
 JU4  CCJ  CCI   single    1.524  0.020  1.524
 JU4  CCJ  CCK   single    1.524  0.020  1.524
 JU4  CCK  CCL   single    1.524  0.020  1.524
 JU4  C4   H1    single    0.970  0.020  1.090
 JU4  C5   H2    single    0.970  0.020  1.090
 JU4  C6   H3    single    0.970  0.020  1.090
 JU4  C2   H4    single    0.970  0.020  1.090
 JU4  C2   H5    single    0.970  0.020  1.090
 JU4  CBT  H6    single    0.970  0.020  1.090
 JU4  CBT  H7    single    0.970  0.020  1.090
 JU4  CBT  H8    single    0.970  0.020  1.090
 JU4  CBS  H9    single    0.970  0.020  1.090
 JU4  CBS  H10   single    0.970  0.020  1.090
 JU4  CBR  H11   single    0.970  0.020  1.090
 JU4  CBR  H12   single    0.970  0.020  1.090
 JU4  CBQ  H13   single    0.970  0.020  1.090
 JU4  CBQ  H14   single    0.970  0.020  1.090
 JU4  CBP  H15   single    0.970  0.020  1.090
 JU4  CBP  H16   single    0.970  0.020  1.090
 JU4  CBO  H17   single    0.970  0.020  1.090
 JU4  CBO  H18   single    0.970  0.020  1.090
 JU4  CBN  H19   single    0.970  0.020  1.090
 JU4  CBN  H20   single    0.970  0.020  1.090
 JU4  CBM  H21   single    0.970  0.020  1.090
 JU4  CBM  H22   single    0.970  0.020  1.090
 JU4  CBL  H23   single    0.970  0.020  1.090
 JU4  CBL  H24   single    0.970  0.020  1.090
 JU4  CBK  H25   single    0.970  0.020  1.090
 JU4  CBK  H26   single    0.970  0.020  1.090
 JU4  CBJ  H27   single    0.970  0.020  1.090
 JU4  CBJ  H28   single    0.970  0.020  1.090
 JU4  CBI  H29   single    0.970  0.020  1.090
 JU4  CBI  H30   single    0.970  0.020  1.090
 JU4  CBH  H31   single    0.970  0.020  1.090
 JU4  CBH  H32   single    0.970  0.020  1.090
 JU4  CBG  H33   single    0.970  0.020  1.090
 JU4  CBG  H34   single    0.970  0.020  1.090
 JU4  CAQ  H35   single    0.970  0.020  1.090
 JU4  OAR  H36   single    0.850  0.020  0.980
 JU4  CAP  H37   single    0.970  0.020  1.090
 JU4  OAS  H38   single    0.850  0.020  0.980
 JU4  CAN  H39   single    0.970  0.020  1.090
 JU4  CAM  H40   single    0.970  0.020  1.090
 JU4  CAM  H41   single    0.970  0.020  1.090
 JU4  C1   H42   single    0.970  0.020  1.090
 JU4  O5   H43   single    0.850  0.020  0.980
 JU4  O3   H44   single    0.850  0.020  0.980
 JU4  C3   H45   single    0.970  0.020  1.090
 JU4  O6   H46   single    0.850  0.020  0.980
 JU4  CAT  H47   single    0.970  0.020  1.090
 JU4  CAT  H48   single    0.970  0.020  1.090
 JU4  CAV  H49   single    0.930  0.020  1.080
 JU4  CAY  H50   single    0.930  0.020  1.080
 JU4  CAZ  H51   single    0.930  0.020  1.080
 JU4  NAO  H52   single    0.860  0.020  1.020
 JU4  CBU  H53   single    0.970  0.020  1.090
 JU4  CBU  H54   single    0.970  0.020  1.090
 JU4  CBV  H55   single    0.970  0.020  1.090
 JU4  CBV  H56   single    0.970  0.020  1.090
 JU4  CBW  H57   single    0.970  0.020  1.090
 JU4  CBW  H58   single    0.970  0.020  1.090
 JU4  CBX  H59   single    0.970  0.020  1.090
 JU4  CBX  H60   single    0.970  0.020  1.090
 JU4  CBY  H61   single    0.970  0.020  1.090
 JU4  CBY  H62   single    0.970  0.020  1.090
 JU4  CBZ  H63   single    0.970  0.020  1.090
 JU4  CBZ  H64   single    0.970  0.020  1.090
 JU4  CCA  H65   single    0.970  0.020  1.090
 JU4  CCA  H66   single    0.970  0.020  1.090
 JU4  CCB  H67   single    0.970  0.020  1.090
 JU4  CCB  H68   single    0.970  0.020  1.090
 JU4  CCC  H69   single    0.970  0.020  1.090
 JU4  CCC  H70   single    0.970  0.020  1.090
 JU4  CCD  H71   single    0.970  0.020  1.090
 JU4  CCD  H72   single    0.970  0.020  1.090
 JU4  CCE  H73   single    0.970  0.020  1.090
 JU4  CCE  H74   single    0.970  0.020  1.090
 JU4  CCF  H75   single    0.970  0.020  1.090
 JU4  CCF  H76   single    0.970  0.020  1.090
 JU4  CCG  H77   single    0.970  0.020  1.090
 JU4  CCG  H78   single    0.970  0.020  1.090
 JU4  CCH  H79   single    0.970  0.020  1.090
 JU4  CCH  H80   single    0.970  0.020  1.090
 JU4  CCI  H81   single    0.970  0.020  1.090
 JU4  CCI  H82   single    0.970  0.020  1.090
 JU4  CCJ  H83   single    0.970  0.020  1.090
 JU4  CCJ  H84   single    0.970  0.020  1.090
 JU4  CCK  H85   single    0.970  0.020  1.090
 JU4  CCK  H86   single    0.970  0.020  1.090
 JU4  CCL  H87   single    0.970  0.020  1.090
 JU4  CCL  H88   single    0.970  0.020  1.090
 JU4  CCM  H89   single    0.970  0.020  1.090
 JU4  CCM  H90   single    0.970  0.020  1.090
 JU4  CCN  H91   single    0.970  0.020  1.090
 JU4  CCN  H92   single    0.970  0.020  1.090
 JU4  CCO  H93   single    0.970  0.020  1.090
 JU4  CCO  H94   single    0.970  0.020  1.090
 JU4  CCP  H95   single    0.970  0.020  1.090
 JU4  CCP  H96   single    0.970  0.020  1.090
 JU4  CCQ  H97   single    0.970  0.020  1.090
 JU4  CCQ  H98   single    0.970  0.020  1.090
 JU4  CCR  H99   single    0.970  0.020  1.090
 JU4  CCR  H100  single    0.970  0.020  1.090
 JU4  CCS  H101  single    0.970  0.020  1.090
 JU4  CCS  H102  single    0.970  0.020  1.090
 JU4  CCS  H103  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
 JU4  H1    C4   O4    110.32  3.000
 JU4  H1    C4   C3    108.51  3.000
 JU4  O4    C4   C3    108.14  3.000
 JU4  H1    C4   C5    108.81  3.000
 JU4  C3    C4   C5    107.73  3.000
 JU4  O4    C4   C5    113.20  3.000
 JU4  H2    C5   O3    110.36  3.000
 JU4  H2    C5   C6    108.57  3.000
 JU4  O3    C5   C6    111.92  3.000
 JU4  H2    C5   C4    106.79  3.000
 JU4  C6    C5   C4    109.59  3.000
 JU4  O3    C5   C4    109.48  3.000
 JU4  H3    C6   O5    110.92  3.000
 JU4  H3    C6   C1    106.82  3.000
 JU4  O5    C6   C1    112.32  3.000
 JU4  H3    C6   C5    108.25  3.000
 JU4  C1    C6   C5    110.36  3.000
 JU4  O5    C6   C5    108.10  3.000
 JU4  C3    O2   C1    114.73  3.000
 JU4  H5    C2   H4    107.37  3.000
 JU4  H5    C2   O6    111.70  3.000
 JU4  H4    C2   O6    111.64  3.000
 JU4  H5    C2   C3    110.01  3.000
 JU4  H4    C2   C3    107.83  3.000
 JU4  O6    C2   C3    108.23  3.000
 JU4  H8    CBT  H7    107.63  3.000
 JU4  H8    CBT  H6    107.46  3.000
 JU4  H7    CBT  H6    107.60  3.000
 JU4  H8    CBT  CBS   111.06  3.000
 JU4  H7    CBT  CBS   111.68  3.000
 JU4  H6    CBT  CBS   111.21  3.000
 JU4  H10   CBS  H9    106.00  3.000
 JU4  H10   CBS  CBR   109.27  3.000
 JU4  H9    CBS  CBR   109.33  3.000
 JU4  H10   CBS  CBT   109.67  3.000
 JU4  H9    CBS  CBT   109.50  3.000
 JU4  CBR   CBS  CBT   112.84  3.000
 JU4  H12   CBR  H11   105.94  3.000
 JU4  H12   CBR  CBQ   109.36  3.000
 JU4  H11   CBR  CBQ   109.36  3.000
 JU4  H12   CBR  CBS   109.31  3.000
 JU4  H11   CBR  CBS   109.20  3.000
 JU4  CBQ   CBR  CBS   113.39  3.000
 JU4  H14   CBQ  H13   105.97  3.000
 JU4  H14   CBQ  CBP   109.34  3.000
 JU4  H13   CBQ  CBP   109.33  3.000
 JU4  H14   CBQ  CBR   109.37  3.000
 JU4  H13   CBQ  CBR   109.33  3.000
 JU4  CBP   CBQ  CBR   113.25  3.000
 JU4  H16   CBP  H15   105.96  3.000
 JU4  H16   CBP  CBO   109.33  3.000
 JU4  H15   CBP  CBO   109.32  3.000
 JU4  H16   CBP  CBQ   109.34  3.000
 JU4  H15   CBP  CBQ   109.29  3.000
 JU4  CBO   CBP  CBQ   113.33  3.000
 JU4  H18   CBO  H17   105.96  3.000
 JU4  H18   CBO  CBN   109.33  3.000
 JU4  H17   CBO  CBN   109.33  3.000
 JU4  H18   CBO  CBP   109.36  3.000
 JU4  H17   CBO  CBP   109.32  3.000
 JU4  CBN   CBO  CBP   113.28  3.000
 JU4  H20   CBN  H19   105.96  3.000
 JU4  H20   CBN  CBM   109.34  3.000
 JU4  H19   CBN  CBM   109.33  3.000
 JU4  H20   CBN  CBO   109.36  3.000
 JU4  H19   CBN  CBO   109.29  3.000
 JU4  CBM   CBN  CBO   113.30  3.000
 JU4  H22   CBM  H21   105.95  3.000
 JU4  H22   CBM  CBL   109.29  3.000
 JU4  H21   CBM  CBL   109.35  3.000
 JU4  H22   CBM  CBN   109.35  3.000
 JU4  H21   CBM  CBN   109.32  3.000
 JU4  CBL   CBM  CBN   113.31  3.000
 JU4  H24   CBL  H23   105.96  3.000
 JU4  H24   CBL  CBK   109.36  3.000
 JU4  H23   CBL  CBK   109.33  3.000
 JU4  H24   CBL  CBM   109.40  3.000
 JU4  H23   CBL  CBM   109.27  3.000
 JU4  CBK   CBL  CBM   113.27  3.000
 JU4  H26   CBK  H25   105.94  3.000
 JU4  H26   CBK  CBJ   109.22  3.000
 JU4  H25   CBK  CBJ   109.42  3.000
 JU4  H26   CBK  CBL   109.34  3.000
 JU4  H25   CBK  CBL   109.31  3.000
 JU4  CBJ   CBK  CBL   113.35  3.000
 JU4  H28   CBJ  H27   105.95  3.000
 JU4  H28   CBJ  CBI   109.38  3.000
 JU4  H27   CBJ  CBI   109.35  3.000
 JU4  H28   CBJ  CBK   109.48  3.000
 JU4  H27   CBJ  CBK   109.21  3.000
 JU4  CBI   CBJ  CBK   113.22  3.000
 JU4  H30   CBI  H29   105.93  3.000
 JU4  H30   CBI  CBH   109.19  3.000
 JU4  H29   CBI  CBH   109.57  3.000
 JU4  H30   CBI  CBJ   109.34  3.000
 JU4  H29   CBI  CBJ   109.28  3.000
 JU4  CBH   CBI  CBJ   113.28  3.000
 JU4  H34   CBG  H33   106.08  3.000
 JU4  H34   CBG  CAQ   109.11  3.000
 JU4  H33   CBG  CAQ   109.29  3.000
 JU4  H34   CBG  CBH   108.98  3.000
 JU4  H33   CBG  CBH   109.64  3.000
 JU4  CAQ   CBG  CBH   113.48  3.000
 JU4  H35   CAQ  CAP   107.25  3.000
 JU4  H35   CAQ  OAR   104.86  3.000
 JU4  CAP   CAQ  OAR   112.70  3.000
 JU4  H35   CAQ  CBG   108.27  3.000
 JU4  CAP   CAQ  CBG   111.72  3.000
 JU4  OAR   CAQ  CBG   111.60  3.000
 JU4  H36   OAR  CAQ   108.47  3.000
 JU4  H37   CAP  CAN   108.48  3.000
 JU4  H37   CAP  OAS   105.48  3.000
 JU4  CAN   CAP  OAS   110.96  3.000
 JU4  H37   CAP  CAQ   108.80  3.000
 JU4  CAN   CAP  CAQ   113.08  3.000
 JU4  OAS   CAP  CAQ   109.73  3.000
 JU4  H38   OAS  CAP   108.82  3.000
 JU4  H39   CAN  NAO   107.31  3.000
 JU4  H39   CAN  CAM   106.63  3.000
 JU4  NAO   CAN  CAM   109.11  3.000
 JU4  H39   CAN  CAP   109.02  3.000
 JU4  CAM   CAN  CAP   113.34  3.000
 JU4  NAO   CAN  CAP   111.15  3.000
 JU4  H41   CAM  H40   107.50  3.000
 JU4  H41   CAM  O1    111.16  3.000
 JU4  H40   CAM  O1    110.66  3.000
 JU4  H41   CAM  CAN   107.47  3.000
 JU4  H40   CAM  CAN   111.25  3.000
 JU4  O1    CAM  CAN   108.75  3.000
 JU4  C1    O1   CAM   114.66  3.000
 JU4  H42   C1   O1    110.72  3.000
 JU4  H42   C1   O2    104.94  3.000
 JU4  O1    C1   O2    112.31  3.000
 JU4  H42   C1   C6    109.87  3.000
 JU4  O2    C1   C6    110.11  3.000
 JU4  O1    C1   C6    108.84  3.000
 JU4  H43   O5   C6    108.87  3.000
 JU4  H44   O3   C5    107.90  3.000
 JU4  H45   C3   C2    107.18  3.000
 JU4  H45   C3   O2    110.65  3.000
 JU4  C2    C3   O2    108.10  3.000
 JU4  H45   C3   C4    106.76  3.000
 JU4  C2    C3   C4    113.30  3.000
 JU4  O2    C3   C4    110.79  3.000
 JU4  H46   O6   C2    108.09  3.000
 JU4  CAT   O4   C4    117.02  3.000
 JU4  H48   CAT  H47   107.00  3.000
 JU4  H48   CAT  CAU   109.72  3.000
 JU4  H47   CAT  CAU   109.05  3.000
 JU4  H48   CAT  O4    111.69  3.000
 JU4  H47   CAT  O4    110.61  3.000
 JU4  CAU   CAT  O4    108.73  3.000
 JU4  CAZ   CAU  CAV   118.84  3.000
 JU4  CAV   CAU  CAT   120.07  3.000
 JU4  CAZ   CAU  CAT   121.09  3.000
 JU4  H49   CAV  CAW   119.06  3.000
 JU4  H49   CAV  CAU   120.38  3.000
 JU4  CAW   CAV  CAU   120.56  3.000
 JU4  CAX   CAW  CL1   120.48  3.000
 JU4  CL1   CAW  CAV   119.34  3.000
 JU4  CAX   CAW  CAV   120.18  3.000
 JU4  CAY   CAX  CL2   119.72  3.000
 JU4  CAY   CAX  CAW   119.58  3.000
 JU4  CL2   CAX  CAW   120.70  3.000
 JU4  H50   CAY  CAZ   120.29  3.000
 JU4  H50   CAY  CAX   119.76  3.000
 JU4  CAZ   CAY  CAX   119.94  3.000
 JU4  H51   CAZ  CAY   119.01  3.000
 JU4  H51   CAZ  CAU   120.09  3.000
 JU4  CAY   CAZ  CAU   120.90  3.000
 JU4  H52   NAO  CBE   118.26  3.000
 JU4  H52   NAO  CAN   117.30  3.000
 JU4  CBE   NAO  CAN   124.36  3.000
 JU4  CBU   CBE  OBF   122.42  3.000
 JU4  OBF   CBE  NAO   122.97  3.000
 JU4  CBU   CBE  NAO   114.61  3.000
 JU4  H54   CBU  H53   105.94  3.000
 JU4  H54   CBU  CBV   109.95  3.000
 JU4  H53   CBU  CBV   109.96  3.000
 JU4  H54   CBU  CBE   109.45  3.000
 JU4  H53   CBU  CBE   108.03  3.000
 JU4  CBV   CBU  CBE   113.23  3.000
 JU4  H56   CBV  H55   106.39  3.000
 JU4  H56   CBV  CBW   109.32  3.000
 JU4  H55   CBV  CBW   109.12  3.000
 JU4  H56   CBV  CBU   109.79  3.000
 JU4  H55   CBV  CBU   109.38  3.000
 JU4  CBW   CBV  CBU   112.64  3.000
 JU4  H58   CBW  H57   106.13  3.000
 JU4  H58   CBW  CBX   109.59  3.000
 JU4  H57   CBW  CBX   109.39  3.000
 JU4  H58   CBW  CBV   109.49  3.000
 JU4  H57   CBW  CBV   109.71  3.000
 JU4  CBX   CBW  CBV   112.35  3.000
 JU4  H60   CBX  H59   105.94  3.000
 JU4  H60   CBX  CBY   109.18  3.000
 JU4  H59   CBX  CBY   109.23  3.000
 JU4  H60   CBX  CBW   109.18  3.000
 JU4  H59   CBX  CBW   109.27  3.000
 JU4  CBY   CBX  CBW   113.76  3.000
 JU4  H62   CBY  H61   106.07  3.000
 JU4  H62   CBY  CBZ   109.54  3.000
 JU4  H61   CBY  CBZ   109.39  3.000
 JU4  H62   CBY  CBX   109.44  3.000
 JU4  H61   CBY  CBX   109.39  3.000
 JU4  CBZ   CBY  CBX   112.79  3.000
 JU4  H64   CBZ  H63   105.95  3.000
 JU4  H64   CBZ  CCA   109.19  3.000
 JU4  H63   CBZ  CCA   109.23  3.000
 JU4  H64   CBZ  CBY   109.25  3.000
 JU4  H63   CBZ  CBY   109.28  3.000
 JU4  CCA   CBZ  CBY   113.66  3.000
 JU4  H66   CCA  H65   106.04  3.000
 JU4  H66   CCA  CCB   109.48  3.000
 JU4  H65   CCA  CCB   109.39  3.000
 JU4  H66   CCA  CBZ   109.40  3.000
 JU4  H65   CCA  CBZ   109.35  3.000
 JU4  CCB   CCA  CBZ   112.95  3.000
 JU4  H68   CCB  H67   105.96  3.000
 JU4  H68   CCB  CCC   109.22  3.000
 JU4  H67   CCB  CCC   109.24  3.000
 JU4  H68   CCB  CCA   109.30  3.000
 JU4  H67   CCB  CCA   109.30  3.000
 JU4  CCC   CCB  CCA   113.55  3.000
 JU4  H70   CCC  H69   106.02  3.000
 JU4  H70   CCC  CCD   109.43  3.000
 JU4  H69   CCC  CCD   109.39  3.000
 JU4  H70   CCC  CCB   109.36  3.000
 JU4  H69   CCC  CCB   109.33  3.000
 JU4  CCD   CCC  CCB   113.06  3.000
 JU4  H72   CCD  H71   105.97  3.000
 JU4  H72   CCD  CCE   109.25  3.000
 JU4  H71   CCD  CCE   109.25  3.000
 JU4  H72   CCD  CCC   109.34  3.000
 JU4  H71   CCD  CCC   109.31  3.000
 JU4  CCE   CCD  CCC   113.45  3.000
 JU4  H74   CCE  H73   106.01  3.000
 JU4  H74   CCE  CCF   109.41  3.000
 JU4  H73   CCE  CCF   109.38  3.000
 JU4  H74   CCE  CCD   109.33  3.000
 JU4  H73   CCE  CCD   109.31  3.000
 JU4  CCF   CCE  CCD   113.15  3.000
 JU4  H76   CCF  H75   105.98  3.000
 JU4  H76   CCF  CCG   109.28  3.000
 JU4  H75   CCF  CCG   109.26  3.000
 JU4  H76   CCF  CCE   109.36  3.000
 JU4  H75   CCF  CCE   109.33  3.000
 JU4  CCG   CCF  CCE   113.38  3.000
 JU4  H78   CCG  H77   106.00  3.000
 JU4  H78   CCG  CCH   109.38  3.000
 JU4  H77   CCG  CCH   109.38  3.000
 JU4  H78   CCG  CCF   109.31  3.000
 JU4  H77   CCG  CCF   109.30  3.000
 JU4  CCH   CCG  CCF   113.22  3.000
 JU4  H80   CCH  H79   105.98  3.000
 JU4  H80   CCH  CCI   109.30  3.000
 JU4  H79   CCH  CCI   109.26  3.000
 JU4  H80   CCH  CCG   109.38  3.000
 JU4  H79   CCH  CCG   109.34  3.000
 JU4  CCI   CCH  CCG   113.32  3.000
 JU4  H82   CCI  H81   105.99  3.000
 JU4  H82   CCI  CCJ   109.36  3.000
 JU4  H81   CCI  CCJ   109.38  3.000
 JU4  H82   CCI  CCH   109.29  3.000
 JU4  H81   CCI  CCH   109.29  3.000
 JU4  CCJ   CCI  CCH   113.27  3.000
 JU4  H84   CCJ  H83   105.99  3.000
 JU4  H84   CCJ  CCK   109.31  3.000
 JU4  H83   CCJ  CCK   109.26  3.000
 JU4  H84   CCJ  CCI   109.40  3.000
 JU4  H83   CCJ  CCI   109.35  3.000
 JU4  CCK   CCJ  CCI   113.27  3.000
 JU4  H86   CCK  H85   105.99  3.000
 JU4  H86   CCK  CCL   109.35  3.000
 JU4  H85   CCK  CCL   109.37  3.000
 JU4  H86   CCK  CCJ   109.27  3.000
 JU4  H85   CCK  CCJ   109.29  3.000
 JU4  CCL   CCK  CCJ   113.31  3.000
 JU4  H88   CCL  H87   106.00  3.000
 JU4  H88   CCL  CCM   109.33  3.000
 JU4  H87   CCL  CCM   109.27  3.000
 JU4  H88   CCL  CCK   109.41  3.000
 JU4  H87   CCL  CCK   109.35  3.000
 JU4  CCM   CCL  CCK   113.23  3.000
 JU4  H90   CCM  H89   105.98  3.000
 JU4  H90   CCM  CCN   109.34  3.000
 JU4  H89   CCM  CCN   109.38  3.000
 JU4  H90   CCM  CCL   109.27  3.000
 JU4  H89   CCM  CCL   109.28  3.000
 JU4  CCN   CCM  CCL   113.34  3.000
 JU4  H92   CCN  H91   106.00  3.000
 JU4  H92   CCN  CCO   109.33  3.000
 JU4  H91   CCN  CCO   109.27  3.000
 JU4  H92   CCN  CCM   109.42  3.000
 JU4  H91   CCN  CCM   109.36  3.000
 JU4  CCO   CCN  CCM   113.21  3.000
 JU4  H94   CCO  H93   105.98  3.000
 JU4  H94   CCO  CCP   109.32  3.000
 JU4  H93   CCO  CCP   109.38  3.000
 JU4  H94   CCO  CCN   109.26  3.000
 JU4  H93   CCO  CCN   109.28  3.000
 JU4  CCP   CCO  CCN   113.36  3.000
 JU4  H96   CCP  H95   106.00  3.000
 JU4  H96   CCP  CCQ   109.35  3.000
 JU4  H95   CCP  CCQ   109.28  3.000
 JU4  H96   CCP  CCO   109.42  3.000
 JU4  H95   CCP  CCO   109.35  3.000
 JU4  CCQ   CCP  CCO   113.19  3.000
 JU4  H98   CCQ  H97   105.96  3.000
 JU4  H98   CCQ  CCR   109.25  3.000
 JU4  H97   CCQ  CCR   109.32  3.000
 JU4  H98   CCQ  CCP   109.30  3.000
 JU4  H97   CCQ  CCP   109.31  3.000
 JU4  CCR   CCQ  CCP   113.43  3.000
 JU4  H100  CCR  H99   106.01  3.000
 JU4  H100  CCR  CCS   109.63  3.000
 JU4  H99   CCR  CCS   109.60  3.000
 JU4  H100  CCR  CCQ   109.36  3.000
 JU4  H99   CCR  CCQ   109.28  3.000
 JU4  CCS   CCR  CCQ   112.73  3.000
 JU4  H103  CCS  H102  107.54  3.000
 JU4  H103  CCS  H101  107.58  3.000
 JU4  H102  CCS  H101  107.67  3.000
 JU4  H103  CCS  CCR   111.05  3.000
 JU4  H102  CCS  CCR   111.07  3.000
 JU4  H101  CCS  CCR   111.74  3.000
 JU4  H32   CBH  H31   106.15  3.000
 JU4  H32   CBH  CBG   110.21  3.000
 JU4  H31   CBH  CBG   109.42  3.000
 JU4  H32   CBH  CBI   109.47  3.000
 JU4  H31   CBH  CBI   108.93  3.000
 JU4  CBG   CBH  CBI   112.46  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
 JU4  CONST_01  CAX   CAY  CAZ  CAU     0.00   0.0  0
 JU4  CONST_02  CAX   CAW  CAV  CAU     0.00   0.0  0
 JU4  CONST_03  CAY   CAX  CAW  CAV     0.00   0.0  0
 JU4  CONST_04  CAY   CAZ  CAU  CAV     0.00   0.0  0
 JU4  CONST_05  CAZ   CAY  CAX  CAW     0.00   0.0  0
 JU4  CONST_06  CAZ   CAU  CAV  CAW     0.00   0.0  0
 JU4  CONST_07  CAY   CAZ  CAU  CAT   180.00   0.0  0
 JU4  CONST_08  CAW   CAV  CAU  CAT   180.00   0.0  0
 JU4  CONST_09  CL1   CAW  CAV  CAU   180.00   0.0  0
 JU4  CONST_10  CL2   CAX  CAW  CAV   180.00   0.0  0
 JU4  CONST_11  CAY   CAX  CAW  CL1   180.00   0.0  0
 JU4  CONST_12  CAZ   CAY  CAX  CL2   180.00   0.0  0
 JU4  CONST_13  H50   CAY  CAZ  CAU   180.00   0.0  0
 JU4  CONST_14  H51   CAZ  CAU  CAV   180.00   0.0  0
 JU4  CONST_15  H49   CAV  CAW  CAX   180.00   0.0  0
 JU4  CONST_16  CBU   CBE  NAO  CAN   180.00   0.0  0
 JU4  CONST_17  OBF   CBE  NAO  CAN     0.00   0.0  0
 JU4  CONST_18  H52   NAO  CBE  OBF   180.00   0.0  0
 JU4  Var_01    CAU   CAT  O4   C4   -149.39  30.0  3
 JU4  Var_02    CAZ   CAU  CAT  O4   -127.67  30.0  2
 JU4  Var_03    H40   CAM  O1   C1     79.37  30.0  3
 JU4  Var_04    CBQ   CBR  CBS  CBT   179.91  30.0  3
 JU4  Var_05    CBP   CBQ  CBR  CBS   179.74  30.0  1
 JU4  Var_06    CBO   CBP  CBQ  CBR   179.84  30.0  3
 JU4  Var_07    CBN   CBO  CBP  CBQ   179.75  30.0  1
 JU4  Var_08    CBM   CBN  CBO  CBP   179.82  30.0  3
 JU4  Var_09    CBL   CBM  CBN  CBO   179.48  30.0  3
 JU4  Var_10    CBK   CBL  CBM  CBN   179.70  30.0  3
 JU4  Var_11    CBJ   CBK  CBL  CBM   178.70  30.0  3
 JU4  Var_12    CBI   CBJ  CBK  CBL   179.37  30.0  3
 JU4  Var_13    CBH   CBI  CBJ  CBK   176.94  30.0  3
 JU4  Var_14    CBG   CBH  CBI  CBJ   178.67  30.0  3
 JU4  Var_15    CAQ   CBG  CBH  CBI   172.30  30.0  3
 JU4  Var_16    CBV   CBU  CBE  NAO   159.84  30.0  2
 JU4  Var_17    CBW   CBV  CBU  CBE  -177.31  30.0  3
 JU4  Var_18    CBX   CBW  CBV  CBU  -178.34  30.0  1
 JU4  Var_19    CBY   CBX  CBW  CBV  -179.69  30.0  3
 JU4  Var_20    CBZ   CBY  CBX  CBW  -179.18  30.0  1
 JU4  Var_21    CCA   CBZ  CBY  CBX   179.83  30.0  3
 JU4  Var_22    CCB   CCA  CBZ  CBY  -179.66  30.0  1
 JU4  Var_23    CCC   CCB  CCA  CBZ   179.84  30.0  3
 JU4  Var_24    CCD   CCC  CCB  CCA  -179.90  30.0  3
 JU4  Var_25    CCE   CCD  CCC  CCB   179.92  30.0  3
 JU4  Var_26    CCF   CCE  CCD  CCC   179.98  30.0  3
 JU4  Var_27    CCG   CCF  CCE  CCD  -180.00  30.0  3
 JU4  Var_28    CCH   CCG  CCF  CCE   179.89  30.0  3
 JU4  Var_29    CCI   CCH  CCG  CCF  -179.92  30.0  3
 JU4  Var_30    CCJ   CCI  CCH  CCG   179.83  30.0  3
 JU4  Var_31    CCK   CCJ  CCI  CCH  -179.87  30.0  1
 JU4  Var_32    CCL   CCK  CCJ  CCI   179.76  30.0  3
 JU4  Var_33    CCM   CCL  CCK  CCJ  -179.83  30.0  3
 JU4  Var_34    CCN   CCM  CCL  CCK   179.69  30.0  1
 JU4  Var_35    CCO   CCN  CCM  CCL  -179.83  30.0  1
 JU4  Var_36    CCP   CCO  CCN  CCM   179.59  30.0  1
 JU4  Var_37    CCQ   CCP  CCO  CCN  -179.87  30.0  1
 JU4  Var_38    CCR   CCQ  CCP  CCO   179.52  30.0  1
 JU4  Var_39    CCS   CCR  CCQ  CCP  -179.90  30.0  1
 JU4  Var_40    H6    CBT  CBS  CBR    59.41  30.0  3
 JU4  Var_41    H101  CCS  CCR  CCQ   179.55  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
 JU4  chir_01  C4   C5   O4   C3   negativ
 JU4  chir_02  C5   O3   C4   C6   negativ
 JU4  chir_03  C6   O5   C5   C1   positiv
 JU4  chir_04  CAQ  OAR  CBG  CAP  positiv
 JU4  chir_05  CAP  OAS  CAQ  CAN  positiv
 JU4  chir_06  CAN  NAO  CAP  CAM  positiv
 JU4  chir_07  C1   O1   O2   C6   negativ
 JU4  chir_08  C3   O2   C4   C2   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
 JU4  plan-1  CAT  0.020
 JU4  plan-1  CAU  0.020
 JU4  plan-1  CAV  0.020
 JU4  plan-1  CAW  0.020
 JU4  plan-1  CL1  0.020
 JU4  plan-1  CAX  0.020
 JU4  plan-1  CL2  0.020
 JU4  plan-1  CAY  0.020
 JU4  plan-1  CAZ  0.020
 JU4  plan-1  H49  0.020
 JU4  plan-1  H50  0.020
 JU4  plan-1  H51  0.020
 JU4  plan-2  CAN  0.020
 JU4  plan-2  NAO  0.020
 JU4  plan-2  CBE  0.020
 JU4  plan-2  OBF  0.020
 JU4  plan-2  CBU  0.020
 JU4  plan-2  H52  0.020

