# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 23:43:05 2020
#   Inital geometry file: a 346 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-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](OCC=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
 JTG  JTG  N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide  ligand  166  63  .  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_JTG
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
 JTG  C6    C  CH1   0  -0.022    5.4945    5.8205   0.9588
 JTG  C5    C  CH1   0   0.042    4.9237    4.8619   1.9982
 JTG  C4    C  CH1   0  -0.008    3.4063    4.7931   1.8432
 JTG  C3    C  CH1   0  -0.011    3.0774    4.4030   0.4050
 JTG  C1    C  CH1   0   0.255    5.0563    5.3936  -0.4463
 JTG  CBT   C  CH3   0  -0.662   19.4614  -12.3577   1.8854
 JTG  CBS   C  CH2   0  -0.419   19.2015  -10.8773   1.6434
 JTG  CBR   C  CH2   0  -0.406   17.7319  -10.5670   1.3861
 JTG  CBQ   C  CH2   0  -0.411   17.4598   -9.0873   1.1477
 JTG  CBP   C  CH2   0  -0.411   15.9894   -8.7769   0.8962
 JTG  CBO   C  CH2   0  -0.411   15.7179   -7.2964   0.6621
 JTG  CBN   C  CH2   0  -0.412   14.2472   -6.9832   0.4158
 JTG  CBM   C  CH2   0  -0.411   13.9783   -5.5015   0.1862
 JTG  CBL   C  CH2   0  -0.412   12.5075   -5.1826  -0.0519
 JTG  CBK   C  CH2   0  -0.411   12.2445   -3.6991  -0.2770
 JTG  CBJ   C  CH2   0  -0.412   10.7732   -3.3699  -0.4984
 JTG  CBI   C  CH2   0  -0.412   10.5215   -1.8843  -0.7209
 JTG  CBG   C  CH2   0  -0.452    8.8339   -0.0459  -1.1263
 JTG  CAQ   C  CH1   0  -0.001    7.3697    0.3435  -1.3101
 JTG  OAR   O  OH1   0  -0.664    6.5839   -0.0971  -0.2143
 JTG  CAP   C  CH1   0   0.031    7.1886    1.8656  -1.4973
 JTG  OAS   O  OH1   0  -0.658    8.2182    2.4531  -2.2590
 JTG  CAN   C  CH1   0  -0.157    5.8369    2.2602  -2.1265
 JTG  O1    O  O2    0  -0.494    5.6702    4.1839  -0.7369
 JTG  O5    O  OH1   0  -0.671    6.8939    5.8377   1.0978
 JTG  O3    O  OH1   0  -0.670    5.2355    5.2651   3.3072
 JTG  O2    O  O2    0  -0.501    3.6587    5.3151  -0.5135
 JTG  C2    C  CH2   0  -0.161    1.5870    4.3658   0.1468
 JTG  O6    O  OH1   0  -0.656    1.3708    3.8301  -1.1373
 JTG  O4    O  O2    0  -0.503    2.8063    6.0352   2.1345
 JTG  CAT   C  CH2   0  -0.189    2.1934    6.1241   3.4044
 JTG  CAU   C  C1    0  -0.208    1.7023    7.5214   3.5914
 JTG  CAX   C  C2    0  -0.522    0.4445    7.8357   3.8732
 JTG  NAO   N  NH1   0  -0.642    4.7213    1.5719  -1.5179
 JTG  CBE   C  C     0   0.577    3.5735    1.3086  -2.1700
 JTG  OBF   O  O     0  -0.507    3.4089    1.5857  -3.3503
 JTG  CBU   C  CH2   0  -0.585    2.5080    0.6434  -1.3228
 JTG  CBV   C  CH2   0  -0.409    1.1816    0.4551  -2.0401
 JTG  CBW   C  CH2   0  -0.418    0.0565    0.0780  -1.0847
 JTG  CBX   C  CH2   0  -0.412   -1.2797   -0.1049  -1.7943
 JTG  CBY   C  CH2   0  -0.412   -2.4572   -0.2643  -0.8414
 JTG  CBZ   C  CH2   0  -0.412   -3.7919   -0.4277  -1.5582
 JTG  CCA   C  CH2   0  -0.412   -4.9818   -0.4889  -0.6086
 JTG  CCB   C  CH2   0  -0.412   -6.3180   -0.6393  -1.3249
 JTG  CCC   C  CH2   0  -0.412   -7.5095   -0.6652  -0.3754
 JTG  CCD   C  CH2   0  -0.412   -8.8475   -0.8063  -1.0903
 JTG  CCE   C  CH2   0  -0.412  -10.0385   -0.8201  -0.1399
 JTG  CCF   C  CH2   0  -0.412  -11.3777   -0.9548  -0.8537
 JTG  CCG   C  CH2   0  -0.412  -12.5682   -0.9643   0.0974
 JTG  CCH   C  CH2   0  -0.412  -13.9082   -1.0944  -0.6160
 JTG  CCI   C  CH2   0  -0.412  -15.0984   -1.1024   0.3355
 JTG  CCJ   C  CH2   0  -0.412  -16.4387   -1.2288  -0.3777
 JTG  CCK   C  CH2   0  -0.412  -17.6288   -1.2361   0.5740
 JTG  CCL   C  CH2   0  -0.412  -18.9695   -1.3588  -0.1392
 JTG  CCM   C  CH2   0  -0.412  -20.1594   -1.3658   0.8127
 JTG  CCN   C  CH2   0  -0.412  -21.5006   -1.4838   0.0996
 JTG  CCO   C  CH2   0  -0.411  -22.6900   -1.4906   1.0520
 JTG  CCP   C  CH2   0  -0.411  -24.0321   -1.6021   0.3394
 JTG  CCQ   C  CH2   0  -0.406  -25.2203   -1.6091   1.2932
 JTG  CCR   C  CH2   0  -0.419  -26.5650   -1.7121   0.5834
 JTG  CCS   C  CH3   0  -0.663  -27.7421   -1.7174   1.5492
 JTG  H1    H  HCH1  0   0.230    5.0708    6.8158   1.1439
 JTG  H2    H  HCH1  0   0.213    5.3163    3.8528   1.8020
 JTG  H3    H  HCH1  0   0.246    3.0155    4.0051   2.5024
 JTG  H4    H  HCH1  0   0.230    3.4726    3.3929   0.2364
 JTG  H5    H  HCH1  0   0.228    5.3329    6.1629  -1.1813
 JTG  H6    H  HCH3  0   0.215   19.1620  -12.9570   1.0233
 JTG  H7    H  HCH3  0   0.225   20.5171  -12.5550   2.0749
 JTG  H8    H  HCH3  0   0.215   18.8971  -12.7201   2.7467
 JTG  H9    H  HCH2  0   0.209   19.5460  -10.2983   2.5059
 JTG  H10   H  HCH2  0   0.210   19.7979  -10.5341   0.7922
 JTG  H11   H  HCH2  0   0.205   17.3861  -11.1448   0.5216
 JTG  H12   H  HCH2  0   0.205   17.1349  -10.9131   2.2374
 JTG  H13   H  HCH2  0   0.206   17.8086   -8.5102   2.0115
 JTG  H14   H  HCH2  0   0.206   18.0547   -8.7418   0.2948
 JTG  H15   H  HCH2  0   0.206   15.6405   -9.3520   0.0312
 JTG  H16   H  HCH2  0   0.206   15.3947   -9.1241   1.7485
 JTG  H17   H  HCH2  0   0.206   16.0699   -6.7217   1.5261
 JTG  H18   H  HCH2  0   0.206   16.3106   -6.9496  -0.1917
 JTG  H19   H  HCH2  0   0.206   13.8946   -7.5556  -0.4494
 JTG  H20   H  HCH2  0   0.206   13.6545   -7.3312   1.2692
 JTG  H21   H  HCH2  0   0.206   14.3362   -4.9296   1.0497
 JTG  H22   H  HCH2  0   0.206   14.5680   -5.1545  -0.6698
 JTG  H23   H  HCH2  0   0.206   12.1480   -5.7520  -0.9163
 JTG  H24   H  HCH2  0   0.206   11.9181   -5.5296   0.8042
 JTG  H25   H  HCH2  0   0.206   12.6145   -3.1305   0.5835
 JTG  H26   H  HCH2  0   0.206   12.8273   -3.3546  -1.1386
 JTG  H27   H  HCH2  0   0.207   10.3991   -3.9369  -1.3582
 JTG  H28   H  HCH2  0   0.206   10.1915   -3.7114   0.3650
 JTG  H29   H  HCH2  0   0.207   10.9175   -1.3186   0.1302
 JTG  H30   H  HCH2  0   0.207   11.0883   -1.5476  -1.5959
 JTG  H31   H  HCH2  0   0.210    8.6480   -2.0964  -1.7595
 JTG  H32   H  HCH2  0   0.212    8.4893   -1.8790  -0.0293
 JTG  H33   H  HCH2  0   0.215    9.2529    0.5160  -0.2811
 JTG  H34   H  HCH2  0   0.229    9.4047    0.2631  -2.0037
 JTG  H35   H  HCH1  0   0.227    6.9729   -0.1839  -2.1864
 JTG  H36   H  HOH1  0   0.445    7.0120    0.1987   0.5972
 JTG  H37   H  HCH1  0   0.235    7.2767    2.3162  -0.5026
 JTG  H38   H  HOH1  0   0.446    8.1728    2.1103  -3.1587
 JTG  H39   H  HCH1  0   0.251    5.8753    1.9671  -3.1822
 JTG  H40   H  HCH2  0   0.218    6.3831    4.2849  -2.6777
 JTG  H41   H  HCH2  0   0.230    4.6455    3.9924  -2.5336
 JTG  H42   H  HOH1  0   0.458    7.2328    6.6554   0.7217
 JTG  H43   H  HOH1  0   0.449    6.1907    5.3765   3.3625
 JTG  H44   H  HCH2  0   0.199    1.1267    3.7451   0.9270
 JTG  H45   H  HCH2  0   0.205    1.1659    5.3733   0.2440
 JTG  H46   H  HOH1  0   0.453    0.4225    3.7621  -1.2763
 JTG  H47   H  HCH2  0   0.210    1.3594    5.4151   3.4883
 JTG  H48   H  HCH2  0   0.220    2.9071    5.8815   4.1997
 JTG  H49   H  H     0   0.249    2.4500    8.3050   3.5107
 JTG  H51   H  H     0   0.243    0.1383    8.8611   4.0331
 JTG  H52   H  H     0   0.240   -0.3279    7.0800   3.9575
 JTG  H54   H  HNH1  0   0.392    4.8164    1.2660  -0.5636
 JTG  H55   H  HCH2  0   0.259    2.8906   -0.3171  -0.9623
 JTG  H56   H  HCH2  0   0.258    2.3556    1.2571  -0.4305
 JTG  H57   H  HCH2  0   0.219    0.9095    1.3832  -2.5464
 JTG  H58   H  HCH2  0   0.216    1.2787   -0.3054  -2.8200
 JTG  H59   H  HCH2  0   0.210    0.3119   -0.8373  -0.5401
 JTG  H60   H  HCH2  0   0.207   -0.0421    0.8651  -0.3283
 JTG  H61   H  HCH2  0   0.205   -1.4613    0.7612  -2.4409
 JTG  H62   H  HCH2  0   0.209   -1.2242   -0.9713  -2.4625
 JTG  H63   H  HCH2  0   0.207   -2.2893   -1.1247  -0.1841
 JTG  H64   H  HCH2  0   0.206   -2.5054    0.6117  -0.1845
 JTG  H65   H  HCH2  0   0.205   -3.9312    0.4065  -2.2552
 JTG  H66   H  HCH2  0   0.207   -3.7681   -1.3340  -2.1738
 JTG  H67   H  HCH2  0   0.206   -4.8484   -1.3217   0.0909
 JTG  H68   H  HCH2  0   0.206   -4.9997    0.4197   0.0041
 JTG  H69   H  HCH2  0   0.206   -6.4418    0.1845  -2.0369
 JTG  H70   H  HCH2  0   0.206   -6.3098   -1.5572  -1.9236
 JTG  H71   H  HCH2  0   0.206   -7.3887   -1.4899   0.3359
 JTG  H72   H  HCH2  0   0.206   -7.5135    0.2523   0.2241
 JTG  H73   H  HCH2  0   0.206   -8.9650    0.0156  -1.8053
 JTG  H74   H  HCH2  0   0.206   -8.8472   -1.7267  -1.6853
 JTG  H75   H  HCH2  0   0.206   -9.9228   -1.6434   0.5739
 JTG  H76   H  HCH2  0   0.206  -10.0360    0.0993   0.4568
 JTG  H77   H  HCH2  0   0.206  -11.4923   -0.1321  -1.5684
 JTG  H78   H  HCH2  0   0.206  -11.3817   -1.8750  -1.4491
 JTG  H79   H  HCH2  0   0.206  -12.4550   -1.7882   0.8108
 JTG  H80   H  HCH2  0   0.206  -12.5623   -0.0451   0.6943
 JTG  H81   H  HCH2  0   0.206  -14.0210   -0.2705  -1.3296
 JTG  H82   H  HCH2  0   0.206  -13.9148   -2.0138  -1.2127
 JTG  H83   H  HCH2  0   0.206  -14.9867   -1.9274   1.0479
 JTG  H84   H  HCH2  0   0.206  -15.0903   -0.1839   0.9335
 JTG  H85   H  HCH2  0   0.206  -16.5502   -0.4036  -1.0899
 JTG  H86   H  HCH2  0   0.206  -16.4472   -2.1472  -0.9759
 JTG  H87   H  HCH2  0   0.206  -17.5185   -2.0626   1.2850
 JTG  H88   H  HCH2  0   0.206  -17.6189   -0.3187   1.1736
 JTG  H89   H  HCH2  0   0.206  -19.0796   -0.5320  -0.8499
 JTG  H90   H  HCH2  0   0.206  -18.9797   -2.2760  -0.7391
 JTG  H91   H  HCH2  0   0.206  -20.0507   -2.1941   1.5218
 JTG  H92   H  HCH2  0   0.206  -20.1474   -0.4498   1.4144
 JTG  H93   H  HCH2  0   0.206  -21.6091   -0.6549  -0.6089
 JTG  H94   H  HCH2  0   0.206  -21.5130   -2.3994  -0.5027
 JTG  H95   H  HCH2  0   0.206  -22.5833   -2.3217   1.7582
 JTG  H96   H  HCH2  0   0.206  -22.6750   -0.5768   1.6569
 JTG  H97   H  HCH2  0   0.206  -24.1387   -0.7702  -0.3657
 JTG  H98   H  HCH2  0   0.206  -24.0477   -2.5153  -0.2664
 JTG  H99   H  HCH2  0   0.205  -25.1165   -2.4438   1.9957
 JTG  H100  H  HCH2  0   0.205  -25.2019   -0.6982   1.9026
 JTG  H101  H  HCH2  0   0.210  -26.6683   -0.8775  -0.1173
 JTG  H102  H  HCH2  0   0.210  -26.5846   -2.6216  -0.0255
 JTG  H103  H  HCH3  0   0.216  -27.6823   -2.5635   2.2360
 JTG  H104  H  HCH3  0   0.215  -27.7604   -0.8063   2.1503
 JTG  H105  H  HCH3  0   0.225  -28.6953   -1.7846   1.0235
 JTG  CAM   C  CH2   0  -0.142    5.6179    3.7693  -2.0861
 JTG  CBH   C  CH2   0  -0.410    9.0484   -1.5390  -0.9052

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
 JTG  CBT  CBS   single  1.522  0.020  1.522
 JTG  CBR  CBQ   single  1.523  0.020  1.523
 JTG  CBR  CBS   single  1.524  0.020  1.524
 JTG  CBQ  CBP   single  1.524  0.020  1.524
 JTG  CBO  CBP   single  1.523  0.020  1.523
 JTG  CBO  CBN   single  1.524  0.020  1.524
 JTG  CBN  CBM   single  1.523  0.020  1.523
 JTG  CBM  CBL   single  1.524  0.020  1.524
 JTG  CBL  CBK   single  1.523  0.020  1.523
 JTG  CBK  CBJ   single  1.524  0.020  1.524
 JTG  CBJ  CBI   single  1.523  0.020  1.523
 JTG  OAR  CAQ   single  1.419  0.020  1.419
 JTG  CBI  CBH   single  1.524  0.020  1.524
 JTG  CBH  CBG   single  1.525  0.020  1.525
 JTG  CAQ  CBG   single  1.526  0.020  1.526
 JTG  CAQ  CAP   single  1.544  0.020  1.544
 JTG  CCA  CCB   single  1.524  0.020  1.524
 JTG  CCA  CBZ   single  1.524  0.020  1.524
 JTG  CAP  OAS   single  1.409  0.020  1.409
 JTG  CAP  CAN   single  1.542  0.020  1.542
 JTG  CBY  CBZ   single  1.524  0.020  1.524
 JTG  CBY  CBX   single  1.523  0.020  1.523
 JTG  O5   C6    single  1.406  0.020  1.406
 JTG  CCB  CCC   single  1.524  0.020  1.524
 JTG  O3   C5    single  1.405  0.020  1.405
 JTG  CBW  CBX   single  1.524  0.020  1.524
 JTG  CBW  CBV   single  1.523  0.020  1.523
 JTG  NAO  CAN   single  1.445  0.020  1.445
 JTG  NAO  CBE   single  1.346  0.020  1.346
 JTG  CCS  CCR   single  1.523  0.020  1.523
 JTG  CAN  CAM   single  1.525  0.020  1.525
 JTG  C5   C6    single  1.525  0.020  1.525
 JTG  C5   C4    single  1.527  0.020  1.527
 JTG  C6   C1    single  1.533  0.020  1.533
 JTG  O1   CAM   single  1.412  0.020  1.412
 JTG  O1   C1    single  1.387  0.020  1.387
 JTG  CCD  CCC   single  1.524  0.020  1.524
 JTG  CCD  CCE   single  1.524  0.020  1.524
 JTG  CBU  CBV   single  1.520  0.020  1.520
 JTG  CBU  CBE   single  1.515  0.020  1.515
 JTG  CBE  OBF   double  1.224  0.020  1.224
 JTG  CCR  CCQ   single  1.524  0.020  1.524
 JTG  C1   O2    single  1.401  0.020  1.401
 JTG  C4   O4    single  1.410  0.020  1.410
 JTG  C4   C3    single  1.526  0.020  1.526
 JTG  CAX  CAU   double  1.327  0.020  1.327
 JTG  CCE  CCF   single  1.524  0.020  1.524
 JTG  CAU  CAT   single  1.493  0.020  1.493
 JTG  O4   CAT   single  1.413  0.020  1.413
 JTG  C3   O2    single  1.419  0.020  1.419
 JTG  C3   C2    single  1.513  0.020  1.513
 JTG  CCQ  CCP   single  1.524  0.020  1.524
 JTG  CCF  CCG   single  1.524  0.020  1.524
 JTG  CCP  CCO   single  1.524  0.020  1.524
 JTG  C2   O6    single  1.408  0.020  1.408
 JTG  CCG  CCH   single  1.524  0.020  1.524
 JTG  CCO  CCN   single  1.524  0.020  1.524
 JTG  CCH  CCI   single  1.524  0.020  1.524
 JTG  CCN  CCM   single  1.524  0.020  1.524
 JTG  CCM  CCL   single  1.524  0.020  1.524
 JTG  CCJ  CCI   single  1.524  0.020  1.524
 JTG  CCJ  CCK   single  1.524  0.020  1.524
 JTG  CCK  CCL   single  1.524  0.020  1.524
 JTG  C6   H1    single  0.970  0.020  1.090
 JTG  C5   H2    single  0.970  0.020  1.090
 JTG  C4   H3    single  0.970  0.020  1.090
 JTG  C3   H4    single  0.970  0.020  1.090
 JTG  C1   H5    single  0.970  0.020  1.090
 JTG  CBT  H6    single  0.970  0.020  1.090
 JTG  CBT  H7    single  0.970  0.020  1.090
 JTG  CBT  H8    single  0.970  0.020  1.090
 JTG  CBS  H9    single  0.970  0.020  1.090
 JTG  CBS  H10   single  0.970  0.020  1.090
 JTG  CBR  H11   single  0.970  0.020  1.090
 JTG  CBR  H12   single  0.970  0.020  1.090
 JTG  CBQ  H13   single  0.970  0.020  1.090
 JTG  CBQ  H14   single  0.970  0.020  1.090
 JTG  CBP  H15   single  0.970  0.020  1.090
 JTG  CBP  H16   single  0.970  0.020  1.090
 JTG  CBO  H17   single  0.970  0.020  1.090
 JTG  CBO  H18   single  0.970  0.020  1.090
 JTG  CBN  H19   single  0.970  0.020  1.090
 JTG  CBN  H20   single  0.970  0.020  1.090
 JTG  CBM  H21   single  0.970  0.020  1.090
 JTG  CBM  H22   single  0.970  0.020  1.090
 JTG  CBL  H23   single  0.970  0.020  1.090
 JTG  CBL  H24   single  0.970  0.020  1.090
 JTG  CBK  H25   single  0.970  0.020  1.090
 JTG  CBK  H26   single  0.970  0.020  1.090
 JTG  CBJ  H27   single  0.970  0.020  1.090
 JTG  CBJ  H28   single  0.970  0.020  1.090
 JTG  CBI  H29   single  0.970  0.020  1.090
 JTG  CBI  H30   single  0.970  0.020  1.090
 JTG  CBH  H31   single  0.970  0.020  1.090
 JTG  CBH  H32   single  0.970  0.020  1.090
 JTG  CBG  H33   single  0.970  0.020  1.090
 JTG  CBG  H34   single  0.970  0.020  1.090
 JTG  CAQ  H35   single  0.970  0.020  1.090
 JTG  OAR  H36   single  0.850  0.020  0.980
 JTG  CAP  H37   single  0.970  0.020  1.090
 JTG  OAS  H38   single  0.850  0.020  0.980
 JTG  CAN  H39   single  0.970  0.020  1.090
 JTG  CAM  H40   single  0.970  0.020  1.090
 JTG  CAM  H41   single  0.970  0.020  1.090
 JTG  O5   H42   single  0.850  0.020  0.980
 JTG  O3   H43   single  0.850  0.020  0.980
 JTG  C2   H44   single  0.970  0.020  1.090
 JTG  C2   H45   single  0.970  0.020  1.090
 JTG  O6   H46   single  0.850  0.020  0.980
 JTG  CAT  H47   single  0.970  0.020  1.090
 JTG  CAT  H48   single  0.970  0.020  1.090
 JTG  CAU  H49   single  0.930  0.020  1.080
 JTG  CAX  H51   single  0.930  0.020  1.080
 JTG  CAX  H52   single  0.930  0.020  1.080
 JTG  NAO  H54   single  0.860  0.020  1.020
 JTG  CBU  H55   single  0.970  0.020  1.090
 JTG  CBU  H56   single  0.970  0.020  1.090
 JTG  CBV  H57   single  0.970  0.020  1.090
 JTG  CBV  H58   single  0.970  0.020  1.090
 JTG  CBW  H59   single  0.970  0.020  1.090
 JTG  CBW  H60   single  0.970  0.020  1.090
 JTG  CBX  H61   single  0.970  0.020  1.090
 JTG  CBX  H62   single  0.970  0.020  1.090
 JTG  CBY  H63   single  0.970  0.020  1.090
 JTG  CBY  H64   single  0.970  0.020  1.090
 JTG  CBZ  H65   single  0.970  0.020  1.090
 JTG  CBZ  H66   single  0.970  0.020  1.090
 JTG  CCA  H67   single  0.970  0.020  1.090
 JTG  CCA  H68   single  0.970  0.020  1.090
 JTG  CCB  H69   single  0.970  0.020  1.090
 JTG  CCB  H70   single  0.970  0.020  1.090
 JTG  CCC  H71   single  0.970  0.020  1.090
 JTG  CCC  H72   single  0.970  0.020  1.090
 JTG  CCD  H73   single  0.970  0.020  1.090
 JTG  CCD  H74   single  0.970  0.020  1.090
 JTG  CCE  H75   single  0.970  0.020  1.090
 JTG  CCE  H76   single  0.970  0.020  1.090
 JTG  CCF  H77   single  0.970  0.020  1.090
 JTG  CCF  H78   single  0.970  0.020  1.090
 JTG  CCG  H79   single  0.970  0.020  1.090
 JTG  CCG  H80   single  0.970  0.020  1.090
 JTG  CCH  H81   single  0.970  0.020  1.090
 JTG  CCH  H82   single  0.970  0.020  1.090
 JTG  CCI  H83   single  0.970  0.020  1.090
 JTG  CCI  H84   single  0.970  0.020  1.090
 JTG  CCJ  H85   single  0.970  0.020  1.090
 JTG  CCJ  H86   single  0.970  0.020  1.090
 JTG  CCK  H87   single  0.970  0.020  1.090
 JTG  CCK  H88   single  0.970  0.020  1.090
 JTG  CCL  H89   single  0.970  0.020  1.090
 JTG  CCL  H90   single  0.970  0.020  1.090
 JTG  CCM  H91   single  0.970  0.020  1.090
 JTG  CCM  H92   single  0.970  0.020  1.090
 JTG  CCN  H93   single  0.970  0.020  1.090
 JTG  CCN  H94   single  0.970  0.020  1.090
 JTG  CCO  H95   single  0.970  0.020  1.090
 JTG  CCO  H96   single  0.970  0.020  1.090
 JTG  CCP  H97   single  0.970  0.020  1.090
 JTG  CCP  H98   single  0.970  0.020  1.090
 JTG  CCQ  H99   single  0.970  0.020  1.090
 JTG  CCQ  H100  single  0.970  0.020  1.090
 JTG  CCR  H101  single  0.970  0.020  1.090
 JTG  CCR  H102  single  0.970  0.020  1.090
 JTG  CCS  H103  single  0.970  0.020  1.090
 JTG  CCS  H104  single  0.970  0.020  1.090
 JTG  CCS  H105  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
 JTG  H1    C6   O5    110.88  3.000
 JTG  H1    C6   C1    107.27  3.000
 JTG  O5    C6   C1    112.24  3.000
 JTG  H1    C6   C5    108.10  3.000
 JTG  C1    C6   C5    110.05  3.000
 JTG  O5    C6   C5    108.23  3.000
 JTG  H2    C5   O3    110.50  3.000
 JTG  H2    C5   C4    107.16  3.000
 JTG  O3    C5   C4    109.16  3.000
 JTG  H2    C5   C6    108.75  3.000
 JTG  C4    C5   C6    109.33  3.000
 JTG  O3    C5   C6    111.82  3.000
 JTG  H3    C4   O4    110.88  3.000
 JTG  H3    C4   C3    107.77  3.000
 JTG  O4    C4   C3    109.16  3.000
 JTG  H3    C4   C5    108.95  3.000
 JTG  C3    C4   C5    108.75  3.000
 JTG  O4    C4   C5    111.24  3.000
 JTG  H4    C3   C2    107.81  3.000
 JTG  H4    C3   O2    110.15  3.000
 JTG  C2    C3   O2    107.99  3.000
 JTG  H4    C3   C4    107.60  3.000
 JTG  C2    C3   C4    112.30  3.000
 JTG  O2    C3   C4    110.94  3.000
 JTG  H5    C1   O2    104.96  3.000
 JTG  H5    C1   O1    111.02  3.000
 JTG  O2    C1   O1    112.48  3.000
 JTG  H5    C1   C6    110.25  3.000
 JTG  O2    C1   C6    110.17  3.000
 JTG  O1    C1   C6    107.96  3.000
 JTG  H8    CBT  H7    107.65  3.000
 JTG  H8    CBT  H6    107.41  3.000
 JTG  H7    CBT  H6    107.66  3.000
 JTG  H8    CBT  CBS   111.10  3.000
 JTG  H7    CBT  CBS   111.64  3.000
 JTG  H6    CBT  CBS   111.19  3.000
 JTG  H10   CBS  H9    105.99  3.000
 JTG  H10   CBS  CBR   109.29  3.000
 JTG  H9    CBS  CBR   109.20  3.000
 JTG  H10   CBS  CBT   109.60  3.000
 JTG  H9    CBS  CBT   109.60  3.000
 JTG  CBR   CBS  CBT   112.92  3.000
 JTG  H12   CBR  H11   105.93  3.000
 JTG  H12   CBR  CBQ   109.33  3.000
 JTG  H11   CBR  CBQ   109.41  3.000
 JTG  H12   CBR  CBS   109.26  3.000
 JTG  H11   CBR  CBS   109.28  3.000
 JTG  CBQ   CBR  CBS   113.36  3.000
 JTG  H14   CBQ  H13   105.94  3.000
 JTG  H14   CBQ  CBP   109.34  3.000
 JTG  H13   CBQ  CBP   109.27  3.000
 JTG  H14   CBQ  CBR   109.34  3.000
 JTG  H13   CBQ  CBR   109.35  3.000
 JTG  CBP   CBQ  CBR   113.33  3.000
 JTG  H16   CBP  H15   105.95  3.000
 JTG  H16   CBP  CBO   109.31  3.000
 JTG  H15   CBP  CBO   109.39  3.000
 JTG  H16   CBP  CBQ   109.32  3.000
 JTG  H15   CBP  CBQ   109.31  3.000
 JTG  CBO   CBP  CBQ   113.29  3.000
 JTG  H18   CBO  H17   105.94  3.000
 JTG  H18   CBO  CBN   109.34  3.000
 JTG  H17   CBO  CBN   109.25  3.000
 JTG  H18   CBO  CBP   109.32  3.000
 JTG  H17   CBO  CBP   109.35  3.000
 JTG  CBN   CBO  CBP   113.37  3.000
 JTG  H20   CBN  H19   105.96  3.000
 JTG  H20   CBN  CBM   109.32  3.000
 JTG  H19   CBN  CBM   109.41  3.000
 JTG  H20   CBN  CBO   109.33  3.000
 JTG  H19   CBN  CBO   109.32  3.000
 JTG  CBM   CBN  CBO   113.24  3.000
 JTG  H22   CBM  H21   105.94  3.000
 JTG  H22   CBM  CBL   109.34  3.000
 JTG  H21   CBM  CBL   109.22  3.000
 JTG  H22   CBM  CBN   109.31  3.000
 JTG  H21   CBM  CBN   109.34  3.000
 JTG  CBL   CBM  CBN   113.42  3.000
 JTG  H24   CBL  H23   105.98  3.000
 JTG  H24   CBL  CBK   109.33  3.000
 JTG  H23   CBL  CBK   109.44  3.000
 JTG  H24   CBL  CBM   109.32  3.000
 JTG  H23   CBL  CBM   109.34  3.000
 JTG  CBK   CBL  CBM   113.18  3.000
 JTG  H26   CBK  H25   105.94  3.000
 JTG  H26   CBK  CBJ   109.35  3.000
 JTG  H25   CBK  CBJ   109.15  3.000
 JTG  H26   CBK  CBL   109.31  3.000
 JTG  H25   CBK  CBL   109.33  3.000
 JTG  CBJ   CBK  CBL   113.49  3.000
 JTG  H28   CBJ  H27   106.01  3.000
 JTG  H28   CBJ  CBI   109.35  3.000
 JTG  H27   CBJ  CBI   109.49  3.000
 JTG  H28   CBJ  CBK   109.32  3.000
 JTG  H27   CBJ  CBK   109.38  3.000
 JTG  CBI   CBJ  CBK   113.05  3.000
 JTG  H30   CBI  H29   105.94  3.000
 JTG  H30   CBI  CBH   109.50  3.000
 JTG  H29   CBI  CBH   109.04  3.000
 JTG  H30   CBI  CBJ   109.32  3.000
 JTG  H29   CBI  CBJ   109.29  3.000
 JTG  CBH   CBI  CBJ   113.47  3.000
 JTG  H34   CBG  H33   105.92  3.000
 JTG  H34   CBG  CAQ   109.43  3.000
 JTG  H33   CBG  CAQ   109.16  3.000
 JTG  H34   CBG  CBH   108.69  3.000
 JTG  H33   CBG  CBH   109.63  3.000
 JTG  CAQ   CBG  CBH   113.72  3.000
 JTG  H35   CAQ  CAP   109.55  3.000
 JTG  H35   CAQ  OAR   105.50  3.000
 JTG  CAP   CAQ  OAR   109.56  3.000
 JTG  H35   CAQ  CBG   108.70  3.000
 JTG  CAP   CAQ  CBG   112.25  3.000
 JTG  OAR   CAQ  CBG   111.05  3.000
 JTG  H36   OAR  CAQ   107.99  3.000
 JTG  H37   CAP  CAN   109.61  3.000
 JTG  H37   CAP  OAS   105.10  3.000
 JTG  CAN   CAP  OAS   108.25  3.000
 JTG  H37   CAP  CAQ   106.62  3.000
 JTG  CAN   CAP  CAQ   113.86  3.000
 JTG  OAS   CAP  CAQ   113.01  3.000
 JTG  H38   OAS  CAP   108.78  3.000
 JTG  H39   CAN  NAO   107.77  3.000
 JTG  H39   CAN  CAM   107.16  3.000
 JTG  NAO   CAN  CAM   110.43  3.000
 JTG  H39   CAN  CAP   107.08  3.000
 JTG  CAM   CAN  CAP   111.60  3.000
 JTG  NAO   CAN  CAP   112.51  3.000
 JTG  CAM   O1   C1    116.08  3.000
 JTG  H42   O5   C6    108.81  3.000
 JTG  H43   O3   C5    107.87  3.000
 JTG  C1    O2   C3    114.43  3.000
 JTG  H45   C2   H44   107.19  3.000
 JTG  H45   C2   O6    111.81  3.000
 JTG  H44   C2   O6    111.63  3.000
 JTG  H45   C2   C3    109.91  3.000
 JTG  H44   C2   C3    107.79  3.000
 JTG  O6    C2   C3    108.43  3.000
 JTG  H46   O6   C2    108.08  3.000
 JTG  CAT   O4   C4    115.20  3.000
 JTG  H48   CAT  H47   107.24  3.000
 JTG  H48   CAT  CAU   109.30  3.000
 JTG  H47   CAT  CAU   110.18  3.000
 JTG  H48   CAT  O4    110.85  3.000
 JTG  H47   CAT  O4    110.95  3.000
 JTG  CAU   CAT  O4    108.31  3.000
 JTG  H49   CAU  CAX   119.84  3.000
 JTG  H49   CAU  CAT   116.08  3.000
 JTG  CAX   CAU  CAT   124.07  3.000
 JTG  H52   CAX  H51   116.59  3.000
 JTG  H52   CAX  CAU   121.80  3.000
 JTG  H51   CAX  CAU   121.61  3.000
 JTG  H54   NAO  CBE   118.71  3.000
 JTG  H54   NAO  CAN   118.10  3.000
 JTG  CBE   NAO  CAN   123.19  3.000
 JTG  CBU   CBE  OBF   122.98  3.000
 JTG  OBF   CBE  NAO   122.52  3.000
 JTG  CBU   CBE  NAO   114.50  3.000
 JTG  H56   CBU  H55   105.80  3.000
 JTG  H56   CBU  CBV   109.45  3.000
 JTG  H55   CBU  CBV   110.59  3.000
 JTG  H56   CBU  CBE   107.93  3.000
 JTG  H55   CBU  CBE   108.87  3.000
 JTG  CBV   CBU  CBE   113.85  3.000
 JTG  H58   CBV  H57   106.41  3.000
 JTG  H58   CBV  CBW   109.92  3.000
 JTG  H57   CBV  CBW   108.50  3.000
 JTG  H58   CBV  CBU   110.20  3.000
 JTG  H57   CBV  CBU   109.33  3.000
 JTG  CBW   CBV  CBU   112.29  3.000
 JTG  H60   CBW  H59   106.14  3.000
 JTG  H60   CBW  CBX   109.18  3.000
 JTG  H59   CBW  CBX   109.62  3.000
 JTG  H60   CBW  CBV   108.75  3.000
 JTG  H59   CBW  CBV   110.27  3.000
 JTG  CBX   CBW  CBV   112.66  3.000
 JTG  H62   CBX  H61   105.87  3.000
 JTG  H62   CBX  CBY   109.76  3.000
 JTG  H61   CBX  CBY   108.89  3.000
 JTG  H62   CBX  CBW   109.54  3.000
 JTG  H61   CBX  CBW   108.97  3.000
 JTG  CBY   CBX  CBW   113.52  3.000
 JTG  H64   CBY  H63   105.95  3.000
 JTG  H64   CBY  CBZ   109.21  3.000
 JTG  H63   CBY  CBZ   109.40  3.000
 JTG  H64   CBY  CBX   108.99  3.000
 JTG  H63   CBY  CBX   109.82  3.000
 JTG  CBZ   CBY  CBX   113.21  3.000
 JTG  H66   CBZ  H65   105.97  3.000
 JTG  H66   CBZ  CCA   109.50  3.000
 JTG  H65   CBZ  CCA   109.13  3.000
 JTG  H66   CBZ  CBY   109.50  3.000
 JTG  H65   CBZ  CBY   109.20  3.000
 JTG  CCA   CBZ  CBY   113.28  3.000
 JTG  H68   CCA  H67   105.98  3.000
 JTG  H68   CCA  CCB   109.29  3.000
 JTG  H67   CCA  CCB   109.38  3.000
 JTG  H68   CCA  CBZ   109.14  3.000
 JTG  H67   CCA  CBZ   109.47  3.000
 JTG  CCB   CCA  CBZ   113.32  3.000
 JTG  H70   CCB  H69   106.00  3.000
 JTG  H70   CCB  CCC   109.39  3.000
 JTG  H69   CCB  CCC   109.23  3.000
 JTG  H70   CCB  CCA   109.45  3.000
 JTG  H69   CCB  CCA   109.29  3.000
 JTG  CCC   CCB  CCA   113.23  3.000
 JTG  H72   CCC  H71   105.99  3.000
 JTG  H72   CCC  CCD   109.33  3.000
 JTG  H71   CCC  CCD   109.37  3.000
 JTG  H72   CCC  CCB   109.24  3.000
 JTG  H71   CCC  CCB   109.34  3.000
 JTG  CCD   CCC  CCB   113.32  3.000
 JTG  H74   CCD  H73   106.00  3.000
 JTG  H74   CCD  CCE   109.34  3.000
 JTG  H73   CCD  CCE   109.26  3.000
 JTG  H74   CCD  CCC   109.41  3.000
 JTG  H73   CCD  CCC   109.33  3.000
 JTG  CCE   CCD  CCC   113.24  3.000
 JTG  H76   CCE  H75   105.99  3.000
 JTG  H76   CCE  CCF   109.34  3.000
 JTG  H75   CCE  CCF   109.36  3.000
 JTG  H76   CCE  CCD   109.28  3.000
 JTG  H75   CCE  CCD   109.30  3.000
 JTG  CCF   CCE  CCD   113.30  3.000
 JTG  H78   CCF  H77   106.00  3.000
 JTG  H78   CCF  CCG   109.33  3.000
 JTG  H77   CCF  CCG   109.27  3.000
 JTG  H78   CCF  CCE   109.39  3.000
 JTG  H77   CCF  CCE   109.34  3.000
 JTG  CCG   CCF  CCE   113.26  3.000
 JTG  H80   CCG  H79   105.99  3.000
 JTG  H80   CCG  CCH   109.35  3.000
 JTG  H79   CCG  CCH   109.36  3.000
 JTG  H80   CCG  CCF   109.30  3.000
 JTG  H79   CCG  CCF   109.29  3.000
 JTG  CCH   CCG  CCF   113.29  3.000
 JTG  H82   CCH  H81   106.00  3.000
 JTG  H82   CCH  CCI   109.32  3.000
 JTG  H81   CCH  CCI   109.28  3.000
 JTG  H82   CCH  CCG   109.38  3.000
 JTG  H81   CCH  CCG   109.34  3.000
 JTG  CCI   CCH  CCG   113.27  3.000
 JTG  H84   CCI  H83   105.99  3.000
 JTG  H84   CCI  CCJ   109.36  3.000
 JTG  H83   CCI  CCJ   109.36  3.000
 JTG  H84   CCI  CCH   109.30  3.000
 JTG  H83   CCI  CCH   109.28  3.000
 JTG  CCJ   CCI  CCH   113.28  3.000
 JTG  H86   CCJ  H85   105.99  3.000
 JTG  H86   CCJ  CCK   109.32  3.000
 JTG  H85   CCJ  CCK   109.28  3.000
 JTG  H86   CCJ  CCI   109.38  3.000
 JTG  H85   CCJ  CCI   109.35  3.000
 JTG  CCK   CCJ  CCI   113.27  3.000
 JTG  H88   CCK  H87   105.99  3.000
 JTG  H88   CCK  CCL   109.36  3.000
 JTG  H87   CCK  CCL   109.36  3.000
 JTG  H88   CCK  CCJ   109.31  3.000
 JTG  H87   CCK  CCJ   109.28  3.000
 JTG  CCL   CCK  CCJ   113.28  3.000
 JTG  H90   CCL  H89   105.99  3.000
 JTG  H90   CCL  CCM   109.32  3.000
 JTG  H89   CCL  CCM   109.28  3.000
 JTG  H90   CCL  CCK   109.38  3.000
 JTG  H89   CCL  CCK   109.35  3.000
 JTG  CCM   CCL  CCK   113.27  3.000
 JTG  H92   CCM  H91   105.99  3.000
 JTG  H92   CCM  CCN   109.35  3.000
 JTG  H91   CCM  CCN   109.37  3.000
 JTG  H92   CCM  CCL   109.31  3.000
 JTG  H91   CCM  CCL   109.28  3.000
 JTG  CCN   CCM  CCL   113.29  3.000
 JTG  H94   CCN  H93   105.99  3.000
 JTG  H94   CCN  CCO   109.32  3.000
 JTG  H93   CCN  CCO   109.28  3.000
 JTG  H94   CCN  CCM   109.39  3.000
 JTG  H93   CCN  CCM   109.34  3.000
 JTG  CCO   CCN  CCM   113.26  3.000
 JTG  H96   CCO  H95   105.98  3.000
 JTG  H96   CCO  CCP   109.34  3.000
 JTG  H95   CCO  CCP   109.37  3.000
 JTG  H96   CCO  CCN   109.30  3.000
 JTG  H95   CCO  CCN   109.28  3.000
 JTG  CCP   CCO  CCN   113.30  3.000
 JTG  H98   CCP  H97   105.99  3.000
 JTG  H98   CCP  CCQ   109.34  3.000
 JTG  H97   CCP  CCQ   109.29  3.000
 JTG  H98   CCP  CCO   109.39  3.000
 JTG  H97   CCP  CCO   109.34  3.000
 JTG  CCQ   CCP  CCO   113.24  3.000
 JTG  H100  CCQ  H99   105.96  3.000
 JTG  H100  CCQ  CCR   109.27  3.000
 JTG  H99   CCQ  CCR   109.31  3.000
 JTG  H100  CCQ  CCP   109.34  3.000
 JTG  H99   CCQ  CCP   109.32  3.000
 JTG  CCR   CCQ  CCP   113.38  3.000
 JTG  H102  CCR  H101  106.01  3.000
 JTG  H102  CCR  CCS   109.64  3.000
 JTG  H101  CCR  CCS   109.61  3.000
 JTG  H102  CCR  CCQ   109.33  3.000
 JTG  H101  CCR  CCQ   109.26  3.000
 JTG  CCS   CCR  CCQ   112.76  3.000
 JTG  H105  CCS  H104  107.59  3.000
 JTG  H105  CCS  H103  107.67  3.000
 JTG  H104  CCS  H103  107.54  3.000
 JTG  H105  CCS  CCR   111.72  3.000
 JTG  H104  CCS  CCR   111.06  3.000
 JTG  H103  CCS  CCR   111.07  3.000
 JTG  H41   CAM  H40   107.69  3.000
 JTG  H41   CAM  O1    111.34  3.000
 JTG  H40   CAM  O1    110.59  3.000
 JTG  H41   CAM  CAN   108.59  3.000
 JTG  H40   CAM  CAN   110.54  3.000
 JTG  O1    CAM  CAN   108.08  3.000
 JTG  H32   CBH  H31   106.24  3.000
 JTG  H32   CBH  CBG   110.41  3.000
 JTG  H31   CBH  CBG   109.49  3.000
 JTG  H32   CBH  CBI   109.08  3.000
 JTG  H31   CBH  CBI   109.40  3.000
 JTG  CBG   CBH  CBI   112.04  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
 JTG  CONST_01  CBU   CBE  NAO  CAN   180.00   0.0  0
 JTG  CONST_02  OBF   CBE  NAO  CAN     0.00   0.0  0
 JTG  CONST_03  H54   NAO  CBE  OBF   180.00   0.0  0
 JTG  Var_01    CAU   CAT  O4   C4    175.83  30.0  3
 JTG  Var_02    CAN   CAM  O1   C1   -158.65  30.0  3
 JTG  Var_03    CBQ   CBR  CBS  CBT   179.79  30.0  1
 JTG  Var_04    CBP   CBQ  CBR  CBS  -179.76  30.0  3
 JTG  Var_05    CBO   CBP  CBQ  CBR   179.82  30.0  3
 JTG  Var_06    CBN   CBO  CBP  CBQ  -179.77  30.0  1
 JTG  Var_07    CBM   CBN  CBO  CBP   179.83  30.0  3
 JTG  Var_08    CBL   CBM  CBN  CBO  -179.64  30.0  3
 JTG  Var_09    CBK   CBL  CBM  CBN   179.84  30.0  3
 JTG  Var_10    CBJ   CBK  CBL  CBM  -179.27  30.0  3
 JTG  Var_11    CBI   CBJ  CBK  CBL   179.93  30.0  3
 JTG  Var_12    CBH   CBI  CBJ  CBK  -178.41  30.0  3
 JTG  Var_13    CBG   CBH  CBI  CBJ  -179.95  30.0  3
 JTG  Var_14    CAQ   CBG  CBH  CBI  -179.77  30.0  3
 JTG  Var_15    CAX   CAU  CAT  O4    124.12  30.0  2
 JTG  Var_16    CBV   CBU  CBE  NAO   175.31  30.0  2
 JTG  Var_17    CBW   CBV  CBU  CBE  -167.24  30.0  3
 JTG  Var_18    CBX   CBW  CBV  CBU   179.66  30.0  2
 JTG  Var_19    CBY   CBX  CBW  CBV  -170.88  30.0  3
 JTG  Var_20    CBZ   CBY  CBX  CBW   179.22  30.0  1
 JTG  Var_21    CCA   CBZ  CBY  CBX  -175.95  30.0  3
 JTG  Var_22    CCB   CCA  CBZ  CBY   179.47  30.0  1
 JTG  Var_23    CCC   CCB  CCA  CBZ  -178.56  30.0  3
 JTG  Var_24    CCD   CCC  CCB  CCA   179.62  30.0  3
 JTG  Var_25    CCE   CCD  CCC  CCB  -179.51  30.0  1
 JTG  Var_26    CCF   CCE  CCD  CCC   179.74  30.0  3
 JTG  Var_27    CCG   CCF  CCE  CCD  -179.83  30.0  3
 JTG  Var_28    CCH   CCG  CCF  CCE   179.81  30.0  3
 JTG  Var_29    CCI   CCH  CCG  CCF  -179.94  30.0  3
 JTG  Var_30    CCJ   CCI  CCH  CCG   179.85  30.0  3
 JTG  Var_31    CCK   CCJ  CCI  CCH  -179.98  30.0  1
 JTG  Var_32    CCL   CCK  CCJ  CCI   179.85  30.0  3
 JTG  Var_33    CCM   CCL  CCK  CCJ  -179.99  30.0  3
 JTG  Var_34    CCN   CCM  CCL  CCK   179.81  30.0  1
 JTG  Var_35    CCO   CCN  CCM  CCL  -180.00  30.0  1
 JTG  Var_36    CCP   CCO  CCN  CCM   179.73  30.0  1
 JTG  Var_37    CCQ   CCP  CCO  CCN   179.99  30.0  1
 JTG  Var_38    CCR   CCQ  CCP  CCO   179.66  30.0  1
 JTG  Var_39    CCS   CCR  CCQ  CCP  -179.98  30.0  1
 JTG  Var_40    H51   CAX  CAU  CAT   177.93   0.0  2
 JTG  Var_41    H6    CBT  CBS  CBR    60.20  30.0  3
 JTG  Var_42    H103  CCS  CCR  CCQ   -60.16  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
 JTG  chir_01  C6   O5   C5   C1   positiv
 JTG  chir_02  C5   O3   C6   C4   positiv
 JTG  chir_03  C4   O4   C3   C5   negativ
 JTG  chir_04  C3   O2   C4   C2   negativ
 JTG  chir_05  C1   O2   O1   C6   positiv
 JTG  chir_06  CAQ  OAR  CBG  CAP  positiv
 JTG  chir_07  CAP  OAS  CAQ  CAN  positiv
 JTG  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
 JTG  plan-1  CAN  0.020
 JTG  plan-1  NAO  0.020
 JTG  plan-1  CBE  0.020
 JTG  plan-1  OBF  0.020
 JTG  plan-1  CBU  0.020
 JTG  plan-1  H54  0.020
 JTG  plan-2  CAT  0.020
 JTG  plan-2  CAU  0.020
 JTG  plan-2  CAX  0.020
 JTG  plan-2  H49  0.020
 JTG  plan-2  H51  0.020
 JTG  plan-2  H52  0.020

