# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 21:38:20 2020
#   Inital geometry file: a 366 line input string
#   Ligand name: N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-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(F)(F)F)[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
 JUD  JUD  N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide  ligand  175  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_JUD
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
 JUD  C1    C  CH1   0   0.257    5.9963   -3.7785   1.2875
 JUD  C5    C  CH1   0   0.034    5.5672   -3.9698  -1.1768
 JUD  C4    C  CH1   0  -0.006    4.1085   -4.2841  -0.8496
 JUD  C3    C  CH1   0  -0.016    3.7723   -3.6073   0.4742
 JUD  C2    C  CH2   0  -0.160    2.3486   -3.8455   0.9248
 JUD  C6    C  CH1   0  -0.025    6.4600   -4.4190  -0.0255
 JUD  O4    O  O2    0  -0.499    3.8550   -5.6626  -0.7160
 JUD  O1    O  O2    0  -0.495    6.2560   -2.4148   1.2358
 JUD  O3    O  OH1   0  -0.668    5.9200   -4.5915  -2.3858
 JUD  CBT   C  CH3   0  -0.662   16.4510   16.6605  -1.8453
 JUD  CBS   C  CH2   0  -0.418   16.3867   15.1416  -1.9244
 JUD  CBR   C  CH2   0  -0.406   15.0593   14.5790  -1.4301
 JUD  CBQ   C  CH2   0  -0.411   14.9810   13.0597  -1.5060
 JUD  CBP   C  CH2   0  -0.411   13.6562   12.4989  -1.0035
 JUD  CBO   C  CH2   0  -0.411   13.5770   10.9797  -1.0815
 JUD  CBN   C  CH2   0  -0.411   12.2564   10.4170  -0.5702
 JUD  CBM   C  CH2   0  -0.411   12.1787    8.8979  -0.6519
 JUD  CBL   C  CH2   0  -0.412   10.8668    8.3299  -0.1244
 JUD  CBK   C  CH2   0  -0.411   10.7927    6.8109  -0.2130
 JUD  CBJ   C  CH2   0  -0.412    9.5011    6.2326   0.3517
 JUD  CBI   C  CH2   0  -0.413    9.4314    4.7142   0.2491
 JUD  CBG   C  CH2   0  -0.450    8.1274    2.6029   0.7548
 JUD  CAQ   C  CH1   0   0.013    6.9903    1.9607   1.5459
 JUD  OAR   O  OH1   0  -0.655    5.7396    2.5072   1.1949
 JUD  CAP   C  CH1   0   0.038    7.0204    0.4224   1.4384
 JUD  OAS   O  OH1   0  -0.658    8.2613   -0.0612   1.8968
 JUD  CAN   C  CH1   0  -0.182    5.8516   -0.2591   2.1817
 JUD  CAM   C  CH2   0  -0.129    6.0959   -1.7347   2.4656
 JUD  O5    O  OH1   0  -0.669    7.7870   -4.0832  -0.3453
 JUD  O2    O  O2    0  -0.498    4.6393   -4.0552   1.5029
 JUD  O6    O  OH1   0  -0.655    2.0878   -3.0013   2.0209
 JUD  CAT   C  CH2   0  -0.206    3.5948   -6.3842  -1.8993
 JUD  CAU   C  CR6   0   0.099    2.6326   -7.4955  -1.5837
 JUD  CAV   C  CR16  0  -0.278    1.4052   -7.2169  -0.9837
 JUD  CAW   C  CR16  0  -0.256    0.5051   -8.2295  -0.7098
 JUD  CAX   C  CR6   0  -0.209    0.8213   -9.5475  -1.0331
 JUD  CBA   C  CT    0   1.050   -0.1491  -10.6329  -0.6935
 JUD  FBS   F  F     0  -0.304    0.1041  -11.7730  -1.3439
 JUD  FBT   F  F     0  -0.315   -0.1294  -10.9222   0.6176
 JUD  FBR   F  F     0  -0.312   -1.4102  -10.2869  -0.9858
 JUD  CAY   C  CR16  0  -0.264    2.0414   -9.8387  -1.6244
 JUD  CAZ   C  CR16  0  -0.298    2.9385   -8.8130  -1.8939
 JUD  NAO   N  NH1   0  -0.633    4.6170   -0.1121   1.4466
 JUD  CBE   C  C     0   0.587    3.4542    0.2897   1.9888
 JUD  OBF   O  O     0  -0.508    3.3410    0.5962   3.1676
 JUD  CBU   C  CH2   0  -0.588    2.2948    0.3502   1.0158
 JUD  CBV   C  CH2   0  -0.409    0.9384    0.4210   1.6965
 JUD  CBW   C  CH2   0  -0.416   -0.2161    0.4346   0.7029
 JUD  CBX   C  CH2   0  -0.412   -1.5712    0.5394   1.3911
 JUD  CBY   C  CH2   0  -0.412   -2.7505    0.5504   0.4268
 JUD  CBZ   C  CH2   0  -0.412   -4.0924    0.6773   1.1373
 JUD  CCA   C  CH2   0  -0.412   -5.2867    0.6923   0.1913
 JUD  CCB   C  CH2   0  -0.412   -6.6183    0.8310   0.9187
 JUD  CCC   C  CH2   0  -0.412   -7.8230    0.8489  -0.0141
 JUD  CCD   C  CH2   0  -0.412   -9.1475    0.9929   0.7251
 JUD  CCE   C  CH2   0  -0.412  -10.3591    1.0123  -0.1988
 JUD  CCF   C  CH2   0  -0.412  -11.6789    1.1578   0.5483
 JUD  CCG   C  CH2   0  -0.412  -12.8949    1.1777  -0.3698
 JUD  CCH   C  CH2   0  -0.412  -14.2121    1.3225   0.3821
 JUD  CCI   C  CH2   0  -0.412  -15.4304    1.3420  -0.5330
 JUD  CCJ   C  CH2   0  -0.412  -16.7465    1.4846   0.2212
 JUD  CCK   C  CH2   0  -0.412  -17.9656    1.5032  -0.6928
 JUD  CCL   C  CH2   0  -0.412  -19.2819    1.6420   0.0617
 JUD  CCM   C  CH2   0  -0.412  -20.5007    1.6595  -0.8529
 JUD  CCN   C  CH2   0  -0.412  -21.8181    1.7927  -0.0995
 JUD  CCO   C  CH2   0  -0.411  -23.0355    1.8089  -1.0160
 JUD  CCP   C  CH2   0  -0.411  -24.3550    1.9340  -0.2647
 JUD  CCQ   C  CH2   0  -0.406  -25.5700    1.9493  -1.1842
 JUD  CCR   C  CH2   0  -0.419  -26.8934    2.0637  -0.4373
 JUD  CCS   C  CH3   0  -0.662  -28.0966    2.0769  -1.3704
 JUD  H1    H  HCH1  0   0.227    6.5183   -4.2427   2.1362
 JUD  H2    H  HCH1  0   0.215    5.6434   -2.8753  -1.2719
 JUD  H3    H  HCH1  0   0.246    3.4698   -3.8525  -1.6349
 JUD  H4    H  HCH1  0   0.225    3.8867   -2.5284   0.3161
 JUD  H5    H  HCH2  0   0.200    1.6862   -3.6249   0.0769
 JUD  H6    H  HCH2  0   0.204    2.2064   -4.9015   1.1829
 JUD  H7    H  HCH1  0   0.233    6.3476   -5.5042   0.0936
 JUD  H8    H  HOH1  0   0.450    6.8692   -4.4806  -2.5088
 JUD  H9    H  HCH3  0   0.215   16.3138   17.0090  -0.8196
 JUD  H10   H  HCH3  0   0.225   17.4100   17.0421  -2.1975
 JUD  H11   H  HCH3  0   0.215   15.6691   17.1184  -2.4542
 JUD  H12   H  HCH2  0   0.209   16.5532   14.8223  -2.9580
 JUD  H13   H  HCH2  0   0.209   17.2033   14.7070  -1.3393
 JUD  H14   H  HCH2  0   0.205   14.8946   14.9003  -0.3953
 JUD  H15   H  HCH2  0   0.205   14.2410   15.0148  -2.0144
 JUD  H16   H  HCH2  0   0.205   15.1407   12.7397  -2.5419
 JUD  H17   H  HCH2  0   0.206   15.8023   12.6239  -0.9260
 JUD  H18   H  HCH2  0   0.205   13.4982   12.8176   0.0331
 JUD  H19   H  HCH2  0   0.206   12.8343   12.9358  -1.5817
 JUD  H20   H  HCH2  0   0.205   13.7292   10.6616  -2.1192
 JUD  H21   H  HCH2  0   0.206   14.4026   10.5430  -0.5085
 JUD  H22   H  HCH2  0   0.205   12.1064   10.7327   0.4685
 JUD  H23   H  HCH2  0   0.206   11.4295   10.8547  -1.1406
 JUD  H24   H  HCH2  0   0.206   12.3183    8.5833  -1.6924
 JUD  H25   H  HCH2  0   0.206   13.0127    8.4612  -0.0910
 JUD  H26   H  HCH2  0   0.205   10.7319    8.6397   0.9182
 JUD  H27   H  HCH2  0   0.206   10.0303    8.7685  -0.6797
 JUD  H28   H  HCH2  0   0.206   10.9031    6.5033  -1.2591
 JUD  H29   H  HCH2  0   0.206   11.6450    6.3749   0.3202
 JUD  H30   H  HCH2  0   0.205    9.4018    6.5305   1.4018
 JUD  H31   H  HCH2  0   0.207    8.6440    6.6736  -0.1689
 JUD  H32   H  HCH2  0   0.207    9.4770    4.4203  -0.8057
 JUD  H33   H  HCH2  0   0.206   10.3194    4.2788   0.7211
 JUD  H34   H  HCH2  0   0.207    8.1661    4.3916   1.9528
 JUD  H35   H  HCH2  0   0.212    7.2931    4.5738   0.4467
 JUD  H36   H  HCH2  0   0.215    8.0308    2.3304  -0.3042
 JUD  H37   H  HCH2  0   0.225    9.0777    2.1813   1.0902
 JUD  H38   H  HCH1  0   0.219    7.1214    2.2155   2.6068
 JUD  H39   H  HOH1  0   0.439    5.5827    2.3351   0.2604
 JUD  H40   H  HCH1  0   0.227    6.9701    0.1401   0.3792
 JUD  H41   H  HOH1  0   0.445    8.4015    0.2479   2.7991
 JUD  H42   H  HCH1  0   0.260    5.7155    0.2274   3.1516
 JUD  H43   H  HCH2  0   0.228    5.2285   -2.1112   3.0165
 JUD  H44   H  HCH2  0   0.216    6.9757   -1.8752   3.1023
 JUD  H45   H  HOH1  0   0.459    8.3801   -4.6649   0.1390
 JUD  H46   H  HOH1  0   0.454    1.1624   -3.1011   2.2601
 JUD  H47   H  HCH2  0   0.225    3.1490   -5.7305  -2.6597
 JUD  H48   H  HCH2  0   0.231    4.5122   -6.7957  -2.3291
 JUD  H49   H  HCR6  0   0.260    1.1403   -6.1969  -0.7362
 JUD  H50   H  HCR6  0   0.274   -0.4427   -7.9811  -0.2501
 JUD  H51   H  HCR6  0   0.272    2.3142  -10.8542  -1.8763
 JUD  H52   H  HCR6  0   0.265    3.8900   -9.0528  -2.3519
 JUD  H53   H  HNH1  0   0.391    4.6234   -0.3720   0.4737
 JUD  H54   H  HCH2  0   0.262    2.4380    1.2252   0.3716
 JUD  H55   H  HCH2  0   0.250    2.3353   -0.5189   0.3527
 JUD  H56   H  HCH2  0   0.218    0.8242   -0.4341   2.3674
 JUD  H57   H  HCH2  0   0.216    0.8851    1.3140   2.3241
 JUD  H58   H  HCH2  0   0.208   -0.0948    1.2729   0.0079
 JUD  H59   H  HCH2  0   0.208   -0.1842   -0.4742   0.0913
 JUD  H60   H  HCH2  0   0.207   -1.6864   -0.2948   2.0922
 JUD  H61   H  HCH2  0   0.207   -1.5957    1.4500   2.0005
 JUD  H62   H  HCH2  0   0.206   -2.6338    1.3785  -0.2812
 JUD  H63   H  HCH2  0   0.206   -2.7393   -0.3660  -0.1741
 JUD  H64   H  HCH2  0   0.206   -4.2055   -0.1493   1.8479
 JUD  H65   H  HCH2  0   0.206   -4.0972    1.5937   1.7385
 JUD  H66   H  HCH2  0   0.206   -5.1742    1.5161  -0.5224
 JUD  H67   H  HCH2  0   0.206   -5.2903   -0.2270  -0.4053
 JUD  H68   H  HCH2  0   0.206   -6.7280    0.0081   1.6339
 JUD  H69   H  HCH2  0   0.206   -6.6105    1.7501   1.5159
 JUD  H70   H  HCH2  0   0.206   -7.7148    1.6709  -0.7305
 JUD  H71   H  HCH2  0   0.206   -7.8357   -0.0714  -0.6092
 JUD  H72   H  HCH2  0   0.206   -9.2536    0.1713   1.4424
 JUD  H73   H  HCH2  0   0.206   -9.1322    1.9129   1.3206
 JUD  H74   H  HCH2  0   0.206  -10.2545    1.8339  -0.9162
 JUD  H75   H  HCH2  0   0.206  -10.3768    0.0919  -0.7935
 JUD  H76   H  HCH2  0   0.206  -11.7819    0.3365   1.2664
 JUD  H77   H  HCH2  0   0.206  -11.6598    2.0781   1.1433
 JUD  H78   H  HCH2  0   0.206  -12.7934    1.9996  -1.0874
 JUD  H79   H  HCH2  0   0.206  -12.9149    0.2576  -0.9650
 JUD  H80   H  HCH2  0   0.206  -14.3125    0.5007   1.1000
 JUD  H81   H  HCH2  0   0.206  -14.1915    2.2425   0.9773
 JUD  H82   H  HCH2  0   0.206  -15.3312    2.1646  -1.2501
 JUD  H83   H  HCH2  0   0.206  -15.4507    0.4224  -1.1290
 JUD  H84   H  HCH2  0   0.206  -16.8450    0.6620   0.9385
 JUD  H85   H  HCH2  0   0.206  -16.7264    2.4041   0.8172
 JUD  H86   H  HCH2  0   0.206  -17.8684    2.3270  -1.4088
 JUD  H87   H  HCH2  0   0.206  -17.9845    0.5845  -1.2902
 JUD  H88   H  HCH2  0   0.206  -19.3789    0.8182   0.7777
 JUD  H89   H  HCH2  0   0.206  -19.2638    2.5608   0.6591
 JUD  H90   H  HCH2  0   0.206  -20.4051    2.4851  -1.5670
 JUD  H91   H  HCH2  0   0.206  -20.5164    0.7421  -1.4524
 JUD  H92   H  HCH2  0   0.206  -21.9137    0.9667   0.6142
 JUD  H93   H  HCH2  0   0.206  -21.8034    2.7099   0.5003
 JUD  H94   H  HCH2  0   0.206  -22.9418    2.6375  -1.7269
 JUD  H95   H  HCH2  0   0.206  -23.0466    0.8937  -1.6189
 JUD  H96   H  HCH2  0   0.206  -24.4489    1.1045   0.4451
 JUD  H97   H  HCH2  0   0.206  -24.3451    2.8487   0.3390
 JUD  H98   H  HCH2  0   0.206  -25.4792    2.7822  -1.8906
 JUD  H99   H  HCH2  0   0.205  -25.5759    1.0375  -1.7925
 JUD  H100  H  HCH2  0   0.210  -26.9840    1.2307   0.2671
 JUD  H101  H  HCH2  0   0.210  -26.8893    2.9741   0.1706
 JUD  H102  H  HCH3  0   0.216  -28.0492    2.9216  -2.0599
 JUD  H103  H  HCH3  0   0.215  -28.1381    1.1651  -1.9695
 JUD  H104  H  HCH3  0   0.225  -29.0347    2.1518  -0.8191
 JUD  CBH   C  CH2   0  -0.410    8.1834    4.1205   0.8908

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
 JUD  CBT  CBS   single    1.522  0.020  1.522
 JUD  CBR  CBS   single    1.524  0.020  1.524
 JUD  CBR  CBQ   single    1.523  0.020  1.523
 JUD  CBQ  CBP   single    1.524  0.020  1.524
 JUD  CBP  CBO   single    1.523  0.020  1.523
 JUD  CBO  CBN   single    1.524  0.020  1.524
 JUD  CBN  CBM   single    1.523  0.020  1.523
 JUD  CBM  CBL   single    1.524  0.020  1.524
 JUD  CBL  CBK   single    1.523  0.020  1.523
 JUD  CBK  CBJ   single    1.524  0.020  1.524
 JUD  CBJ  CBI   single    1.523  0.020  1.523
 JUD  OAR  CAQ   single    1.409  0.020  1.409
 JUD  CBI  CBH   single    1.524  0.020  1.524
 JUD  CBH  CBG   single    1.525  0.020  1.525
 JUD  CAQ  CBG   single    1.527  0.020  1.527
 JUD  CAQ  CAP   single    1.542  0.020  1.542
 JUD  CAP  OAS   single    1.409  0.020  1.409
 JUD  CAP  CAN   single    1.544  0.020  1.544
 JUD  CCA  CCB   single    1.524  0.020  1.524
 JUD  CCA  CBZ   single    1.524  0.020  1.524
 JUD  FBR  CBA   single    1.340  0.020  1.340
 JUD  CBY  CBZ   single    1.524  0.020  1.524
 JUD  CBY  CBX   single    1.523  0.020  1.523
 JUD  O5   C6    single    1.406  0.020  1.406
 JUD  FBS  CBA   single    1.337  0.020  1.337
 JUD  CCB  CCC   single    1.524  0.020  1.524
 JUD  O3   C5    single    1.404  0.020  1.404
 JUD  CBW  CBX   single    1.523  0.020  1.523
 JUD  CBW  CBV   single    1.523  0.020  1.523
 JUD  NAO  CAN   single    1.444  0.020  1.444
 JUD  NAO  CBE   single    1.344  0.020  1.344
 JUD  CBA  CAX   single    1.495  0.020  1.495
 JUD  CBA  FBT   single    1.343  0.020  1.343
 JUD  CAN  CAM   single    1.522  0.020  1.522
 JUD  C5   C6    single    1.525  0.020  1.525
 JUD  C5   C4    single    1.528  0.020  1.528
 JUD  CCC  CCD   single    1.524  0.020  1.524
 JUD  CCS  CCR   single    1.523  0.020  1.523
 JUD  O1   CAM   single    1.414  0.020  1.414
 JUD  O1   C1    single    1.389  0.020  1.389
 JUD  CCD  CCE   single    1.524  0.020  1.524
 JUD  C6   C1    single    1.533  0.020  1.533
 JUD  CBU  CBE   single    1.515  0.020  1.515
 JUD  CBU  CBV   single    1.519  0.020  1.519
 JUD  CAX  CAY   aromatic  1.387  0.020  1.387
 JUD  CAX  CAW   aromatic  1.393  0.020  1.393
 JUD  CAY  CAZ   aromatic  1.389  0.020  1.389
 JUD  CBE  OBF   double    1.223  0.020  1.223
 JUD  CCR  CCQ   single    1.524  0.020  1.524
 JUD  C1   O2    single    1.402  0.020  1.402
 JUD  CAW  CAV   aromatic  1.382  0.020  1.382
 JUD  CCE  CCF   single    1.524  0.020  1.524
 JUD  C4   C3    single    1.524  0.020  1.524
 JUD  C4   O4    single    1.408  0.020  1.408
 JUD  CAZ  CAU   aromatic  1.388  0.020  1.388
 JUD  CAV  CAU   aromatic  1.394  0.020  1.394
 JUD  CAU  CAT   single    1.503  0.020  1.503
 JUD  C3   O2    single    1.418  0.020  1.418
 JUD  C3   C2    single    1.512  0.020  1.512
 JUD  O4   CAT   single    1.410  0.020  1.410
 JUD  CCQ  CCP   single    1.524  0.020  1.524
 JUD  CCF  CCG   single    1.524  0.020  1.524
 JUD  CCP  CCO   single    1.524  0.020  1.524
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 JUD  H97   CCP  CCQ   109.34  3.000
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 JUD  H99   CCQ  CCR   109.25  3.000
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 JUD  H34   CBH  CBI   108.94  3.000
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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
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 JUD  CONST_05  CAZ   CAY  CAX  CAW     0.00   0.0  0
 JUD  CONST_06  CAZ   CAU  CAV  CAW     0.00   0.0  0
 JUD  CONST_07  CAY   CAZ  CAU  CAT   180.00   0.0  0
 JUD  CONST_08  CAW   CAV  CAU  CAT   180.00   0.0  0
 JUD  CONST_09  CBA   CAX  CAW  CAV   180.00   0.0  0
 JUD  CONST_10  CAZ   CAY  CAX  CBA   180.00   0.0  0
 JUD  CONST_11  H51   CAY  CAZ  CAU   180.00   0.0  0
 JUD  CONST_12  H50   CAW  CAV  CAU   180.00   0.0  0
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 JUD  CONST_14  H49   CAV  CAW  CAX   180.00   0.0  0
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 JUD  Var_01    CAU   CAT  O4   C4   -147.71  30.0  3
 JUD  Var_02    CAZ   CAU  CAT  O4   -125.17  30.0  2
 JUD  Var_03    FBR   CBA  CAX  CAW    43.36  30.0  3
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 JUD  Var_06    CBP   CBQ  CBR  CBS   179.65  30.0  3
 JUD  Var_07    CBO   CBP  CBQ  CBR   179.90  30.0  3
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 JUD  Var_16    CAQ   CBG  CBH  CBI   172.26  30.0  3
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 JUD  Var_20    CBY   CBX  CBW  CBV  -179.78  30.0  3
 JUD  Var_21    CBZ   CBY  CBX  CBW  -179.12  30.0  1
 JUD  Var_22    CCA   CBZ  CBY  CBX   179.92  30.0  3
 JUD  Var_23    CCB   CCA  CBZ  CBY  -179.54  30.0  1
 JUD  Var_24    CCC   CCB  CCA  CBZ   179.95  30.0  3
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 JUD  Var_26    CCE   CCD  CCC  CCB   179.98  30.0  3
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 JUD  Var_28    CCG   CCF  CCE  CCD  -179.99  30.0  3
 JUD  Var_29    CCH   CCG  CCF  CCE   179.96  30.0  3
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 JUD  Var_33    CCL   CCK  CCJ  CCI   179.85  30.0  3
 JUD  Var_34    CCM   CCL  CCK  CCJ  -179.95  30.0  3
 JUD  Var_35    CCN   CCM  CCL  CCK   179.77  30.0  1
 JUD  Var_36    CCO   CCN  CCM  CCL  -179.96  30.0  3
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 JUD  Var_38    CCQ   CCP  CCO  CCN  -179.98  30.0  1
 JUD  Var_39    CCR   CCQ  CCP  CCO   179.56  30.0  1
 JUD  Var_40    CCS   CCR  CCQ  CCP  -179.97  30.0  1
 JUD  Var_41    H9    CBT  CBS  CBR    59.44  30.0  3
 JUD  Var_42    H102  CCS  CCR  CCQ   -60.17  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
 JUD  chir_01  C1   O1   C6   O2   positiv
 JUD  chir_02  C5   O3   C6   C4   positiv
 JUD  chir_03  C4   O4   C3   C5   negativ
 JUD  chir_04  C3   O2   C4   C2   negativ
 JUD  chir_05  C6   O5   C5   C1   positiv
 JUD  chir_06  CAQ  OAR  CBG  CAP  positiv
 JUD  chir_07  CAP  OAS  CAQ  CAN  positiv
 JUD  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
 JUD  plan-1  CAT  0.020
 JUD  plan-1  CAU  0.020
 JUD  plan-1  CAV  0.020
 JUD  plan-1  CAW  0.020
 JUD  plan-1  CAX  0.020
 JUD  plan-1  CBA  0.020
 JUD  plan-1  CAY  0.020
 JUD  plan-1  CAZ  0.020
 JUD  plan-1  H49  0.020
 JUD  plan-1  H50  0.020
 JUD  plan-1  H51  0.020
 JUD  plan-1  H52  0.020
 JUD  plan-2  CAN  0.020
 JUD  plan-2  NAO  0.020
 JUD  plan-2  CBE  0.020
 JUD  plan-2  OBF  0.020
 JUD  plan-2  CBU  0.020
 JUD  plan-2  H53  0.020

