# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 11:40:13 2020
#   Inital geometry file: a 360 line input string
#   Ligand name: N-{(2S,3S,4R)-1-[(4-O-benzyl-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](OCc2ccccc2)[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
 JTV  JTV  N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide  ligand  172  67  .  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_JTV
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
 JTV  C3    C  CH1   0  -0.013   -3.1798    3.8282   0.2569
 JTV  C4    C  CH1   0  -0.007   -3.4739    4.3877  -1.1309
 JTV  C5    C  CH1   0   0.035   -4.9823    4.3346  -1.3618
 JTV  C6    C  CH1   0  -0.022   -5.6929    5.0860  -0.2425
 JTV  C1    C  CH1   0   0.254   -5.2809    4.5181   1.1206
 JTV  C2    C  CH2   0  -0.159   -1.7067    3.8692   0.5996
 JTV  CBT   C  CH3   0  -0.662  -19.2098  -13.4519  -2.4072
 JTV  CBS   C  CH2   0  -0.419  -18.6173  -12.0860  -2.7251
 JTV  CBR   C  CH2   0  -0.406  -17.5163  -11.6788  -1.7536
 JTV  CBQ   C  CH2   0  -0.411  -16.9143  -10.3135  -2.0611
 JTV  CBP   C  CH2   0  -0.411  -15.8180   -9.9035  -1.0860
 JTV  CBO   C  CH2   0  -0.411  -15.2185   -8.5376  -1.3964
 JTV  CBN   C  CH2   0  -0.412  -14.1244   -8.1204  -0.4218
 JTV  CBM   C  CH2   0  -0.411  -13.5302   -6.7539  -0.7386
 JTV  CBL   C  CH2   0  -0.412  -12.4368   -6.3263   0.2322
 JTV  CBK   C  CH2   0  -0.411  -11.8517   -4.9580  -0.0942
 JTV  CBJ   C  CH2   0  -0.412  -10.7573   -4.5162   0.8693
 JTV  CBI   C  CH2   0  -0.413  -10.1884   -3.1444   0.5303
 JTV  CBG   C  CH2   0  -0.452   -8.5580   -1.3041   1.1204
 JTV  CAQ   C  CH1   0   0.020   -7.4585   -0.7948   2.0481
 JTV  OAR   O  OH1   0  -0.655   -6.3326   -1.6415   2.0363
 JTV  CAP   C  CH1   0   0.033   -7.1249    0.6810   1.7420
 JTV  OAS   O  OH1   0  -0.657   -8.2413    1.4819   2.0511
 JTV  CAN   C  CH1   0  -0.184   -5.8512    1.1815   2.4536
 JTV  O1    O  O2    0  -0.495   -5.7977    3.2344   1.2395
 JTV  O5    O  OH1   0  -0.669   -7.0782    4.9940  -0.4616
 JTV  O3    O  OH1   0  -0.668   -5.2770    4.8711  -2.6261
 JTV  O2    O  O2    0  -0.498   -3.8860    4.5448   1.2564
 JTV  O6    O  OH1   0  -0.656   -1.5060    3.1322   1.7825
 JTV  O4    O  O2    0  -0.499   -2.9563    5.6948  -1.1961
 JTV  CAT   C  CH2   0  -0.212   -2.5711    6.1676  -2.4714
 JTV  CAU   C  CR6   0   0.096   -1.4541    7.1562  -2.2909
 JTV  CAV   C  CR16  0  -0.288   -0.2262    6.7423  -1.7758
 JTV  CAW   C  CR16  0  -0.242    0.8049    7.6501  -1.5906
 JTV  CAX   C  CR16  0  -0.267    0.6221    8.9898  -1.9178
 JTV  CAY   C  CR16  0  -0.240   -0.5951    9.4111  -2.4321
 JTV  CAZ   C  CR16  0  -0.311   -1.6271    8.4968  -2.6135
 JTV  NAO   N  NH1   0  -0.638   -4.6752    0.6879   1.7738
 JTV  CBE   C  C     0   0.578   -3.6052    0.1534   2.3912
 JTV  OBF   O  O     0  -0.504   -3.5595   -0.0388   3.5978
 JTV  CBU   C  CH2   0  -0.584   -2.4621   -0.2074   1.4665
 JTV  CBV   C  CH2   0  -0.407   -1.1151   -0.2902   2.1696
 JTV  CBW   C  CH2   0  -0.420    0.0410   -0.3507   1.1801
 JTV  CBX   C  CH2   0  -0.412    1.4006   -0.4412   1.8606
 JTV  CBY   C  CH2   0  -0.412    2.5658   -0.4517   0.8792
 JTV  CBZ   C  CH2   0  -0.412    3.9249   -0.5377   1.5623
 JTV  CCA   C  CH2   0  -0.412    5.0934   -0.5397   0.5844
 JTV  CCB   C  CH2   0  -0.412    6.4509   -0.6236   1.2711
 JTV  CCC   C  CH2   0  -0.412    7.6220   -0.6245   0.2963
 JTV  CCD   C  CH2   0  -0.412    8.9777   -0.7084   0.9864
 JTV  CCE   C  CH2   0  -0.412   10.1512   -0.7094   0.0144
 JTV  CCF   C  CH2   0  -0.412   11.5053   -0.7946   0.7077
 JTV  CCG   C  CH2   0  -0.412   12.6809   -0.7961  -0.2617
 JTV  CCH   C  CH2   0  -0.412   14.0334   -0.8834   0.4344
 JTV  CCI   C  CH2   0  -0.412   15.2111   -0.8850  -0.5325
 JTV  CCJ   C  CH2   0  -0.412   16.5621   -0.9746   0.1662
 JTV  CCK   C  CH2   0  -0.412   17.7415   -0.9766  -0.7986
 JTV  CCL   C  CH2   0  -0.412   19.0913   -1.0675  -0.0977
 JTV  CCM   C  CH2   0  -0.412   20.2721   -1.0701  -1.0607
 JTV  CCN   C  CH2   0  -0.412   21.6210   -1.1609  -0.3581
 JTV  CCO   C  CH2   0  -0.411   22.8027   -1.1642  -1.3200
 JTV  CCP   C  CH2   0  -0.412   24.1514   -1.2523  -0.6165
 JTV  CCQ   C  CH2   0  -0.406   25.3330   -1.2562  -1.5784
 JTV  CCR   C  CH2   0  -0.419   26.6832   -1.3390  -0.8765
 JTV  CCS   C  CH3   0  -0.663   27.8543   -1.3416  -1.8495
 JTV  H1    H  HCH1  0   0.223   -3.4867    2.7748   0.2517
 JTV  H2    H  HCH1  0   0.245   -2.9788    3.7422  -1.8718
 JTV  H3    H  HCH1  0   0.214   -5.2781    3.2750  -1.3165
 JTV  H4    H  HCH1  0   0.230   -5.3611    6.1319  -0.2679
 JTV  H5    H  HCH1  0   0.228   -5.6569    5.1660   1.9251
 JTV  H6    H  HCH2  0   0.199   -1.1542    3.4371  -0.2453
 JTV  H7    H  HCH2  0   0.206   -1.3751    4.9085   0.7067
 JTV  H8    H  HCH3  0   0.216  -18.4482  -14.2325  -2.4543
 JTV  H9    H  HCH3  0   0.215  -19.6370  -13.4707  -1.4027
 JTV  H10   H  HCH3  0   0.225  -20.0017  -13.7209  -3.1074
 JTV  H11   H  HCH2  0   0.209  -18.2181  -12.0870  -3.7443
 JTV  H12   H  HCH2  0   0.210  -19.4093  -11.3307  -2.7119
 JTV  H13   H  HCH2  0   0.205  -17.9161  -11.6772  -0.7332
 JTV  H14   H  HCH2  0   0.206  -16.7245  -12.4364  -1.7656
 JTV  H15   H  HCH2  0   0.206  -16.5113  -10.3167  -3.0802
 JTV  H16   H  HCH2  0   0.206  -17.7079   -9.5579  -2.0531
 JTV  H17   H  HCH2  0   0.206  -16.2211   -9.8991  -0.0669
 JTV  H18   H  HCH2  0   0.206  -15.0240  -10.6585  -1.0930
 JTV  H19   H  HCH2  0   0.206  -14.8143   -8.5432  -2.4150
 JTV  H20   H  HCH2  0   0.206  -16.0140   -7.7840  -1.3923
 JTV  H21   H  HCH2  0   0.206  -14.5282   -8.1131   0.5970
 JTV  H22   H  HCH2  0   0.206  -13.3278   -8.8728  -0.4252
 JTV  H23   H  HCH2  0   0.206  -13.1268   -6.7628  -1.7576
 JTV  H24   H  HCH2  0   0.206  -14.3287   -6.0034  -0.7377
 JTV  H25   H  HCH2  0   0.206  -12.8388   -6.3156   1.2516
 JTV  H26   H  HCH2  0   0.206  -11.6359   -7.0742   0.2312
 JTV  H27   H  HCH2  0   0.206  -11.4520   -4.9705  -1.1145
 JTV  H28   H  HCH2  0   0.206  -12.6549   -4.2127  -0.0950
 JTV  H29   H  HCH2  0   0.206  -11.1542   -4.5030   1.8906
 JTV  H30   H  HCH2  0   0.207   -9.9496   -5.2565   0.8681
 JTV  H31   H  HCH2  0   0.207   -9.7968   -3.1595  -0.4932
 JTV  H32   H  HCH2  0   0.207  -10.9993   -2.4075   0.5305
 JTV  H33   H  HCH2  0   0.208   -9.4792   -2.6679   2.5057
 JTV  H34   H  HCH2  0   0.213   -8.2755   -3.4149   1.4754
 JTV  H35   H  HCH2  0   0.216   -8.1739   -1.3159   0.0920
 JTV  H36   H  HCH2  0   0.227   -9.3849   -0.5896   1.1244
 JTV  H37   H  HCH1  0   0.217   -7.8237   -0.8316   3.0843
 JTV  H38   H  HOH1  0   0.440   -5.9753   -1.6669   1.1422
 JTV  H39   H  HCH1  0   0.226   -6.9761    0.7944   0.6611
 JTV  H40   H  HOH1  0   0.445   -8.4871    1.3272   2.9702
 JTV  H41   H  HCH1  0   0.264   -5.8305    0.7983   3.4768
 JTV  H42   H  HCH2  0   0.215   -6.5997    3.1035   3.1443
 JTV  H43   H  HCH2  0   0.226   -4.8415    2.9533   3.0609
 JTV  H44   H  HOH1  0   0.458   -7.5153    5.7119   0.0057
 JTV  H45   H  HOH1  0   0.450   -6.2352    4.8979  -2.7215
 JTV  H46   H  HOH1  0   0.454   -0.5642    3.1230   1.9729
 JTV  H47   H  HCH2  0   0.216   -2.2314    5.3332  -3.0980
 JTV  H48   H  HCH2  0   0.225   -3.4092    6.6392  -2.9918
 JTV  H49   H  HCR6  0   0.246   -0.0706    5.6993  -1.5254
 JTV  H50   H  HCR6  0   0.256    1.7537    7.3136  -1.1928
 JTV  H51   H  HCR6  0   0.256    1.4263    9.6995  -1.7728
 JTV  H52   H  HCR6  0   0.256   -0.7466   10.4519  -2.6876
 JTV  H53   H  HCR6  0   0.252   -2.5778    8.8339  -3.0097
 JTV  H54   H  HNH1  0   0.393   -4.6047    0.8831   0.7878
 JTV  H55   H  HCH2  0   0.264   -2.6985   -1.1661   0.9920
 JTV  H56   H  HCH2  0   0.246   -2.4074    0.5232   0.6550
 JTV  H57   H  HCH2  0   0.219   -0.9844    0.5819   2.8139
 JTV  H58   H  HCH2  0   0.217   -1.0861   -1.1647   2.8245
 JTV  H59   H  HCH2  0   0.209   -0.0876   -1.2057   0.5068
 JTV  H60   H  HCH2  0   0.209    0.0117    0.5421   0.5451
 JTV  H61   H  HCH2  0   0.206    1.5168    0.4032   2.5495
 JTV  H62   H  HCH2  0   0.208    1.4388   -1.3438   2.4808
 JTV  H63   H  HCH2  0   0.207    2.4519   -1.2948   0.1886
 JTV  H64   H  HCH2  0   0.206    2.5261    0.4524   0.2610
 JTV  H65   H  HCH2  0   0.206    4.0357    0.3032   2.2562
 JTV  H66   H  HCH2  0   0.206    3.9656   -1.4435   2.1778
 JTV  H67   H  HCH2  0   0.206    4.9843   -1.3810  -0.1092
 JTV  H68   H  HCH2  0   0.206    5.0527    0.3661  -0.0313
 JTV  H69   H  HCH2  0   0.206    6.5588    0.2173   1.9653
 JTV  H70   H  HCH2  0   0.206    6.4911   -1.5295   1.8867
 JTV  H71   H  HCH2  0   0.206    7.5149   -1.4656  -0.3979
 JTV  H72   H  HCH2  0   0.206    7.5825    0.2815  -0.3191
 JTV  H73   H  HCH2  0   0.206    9.0841    0.1326   1.6809
 JTV  H74   H  HCH2  0   0.206    9.0164   -1.6143   1.6020
 JTV  H75   H  HCH2  0   0.206   10.0452   -1.5501  -0.6805
 JTV  H76   H  HCH2  0   0.206   10.1138    0.1969  -0.6006
 JTV  H77   H  HCH2  0   0.206   11.6107    0.0458   1.4029
 JTV  H78   H  HCH2  0   0.206   11.5418   -1.7010   1.3228
 JTV  H79   H  HCH2  0   0.206   12.5755   -1.6359  -0.9576
 JTV  H80   H  HCH2  0   0.206   12.6459    0.1109  -0.8760
 JTV  H81   H  HCH2  0   0.206   14.1382   -0.0439   1.1308
 JTV  H82   H  HCH2  0   0.206   14.0677   -1.7905   1.0486
 JTV  H83   H  HCH2  0   0.206   15.1062   -1.7240  -1.2296
 JTV  H84   H  HCH2  0   0.206   15.1783    0.0227  -1.1458
 JTV  H85   H  HCH2  0   0.206   16.6665   -0.1357   0.8635
 JTV  H86   H  HCH2  0   0.206   16.5942   -1.8823   0.7796
 JTV  H87   H  HCH2  0   0.206   17.6372   -1.8151  -1.4963
 JTV  H88   H  HCH2  0   0.206   17.7105   -0.0685  -1.4114
 JTV  H89   H  HCH2  0   0.206   19.1953   -0.2290   0.6001
 JTV  H90   H  HCH2  0   0.206   19.1217   -1.9755   0.5154
 JTV  H91   H  HCH2  0   0.206   20.1686   -1.9088  -1.7583
 JTV  H92   H  HCH2  0   0.206   20.2421   -0.1622  -1.6739
 JTV  H93   H  HCH2  0   0.206   21.7243   -0.3219   0.3392
 JTV  H94   H  HCH2  0   0.206   21.6506   -2.0685   0.2556
 JTV  H95   H  HCH2  0   0.206   22.7004   -2.0041  -2.0163
 JTV  H96   H  HCH2  0   0.206   22.7723   -0.2574  -1.9348
 JTV  H97   H  HCH2  0   0.206   24.2534   -0.4116   0.0790
 JTV  H98   H  HCH2  0   0.206   24.1817   -2.1585  -0.0008
 JTV  H99   H  HCH2  0   0.205   25.2330   -2.0985  -2.2723
 JTV  H100  H  HCH2  0   0.205   25.3012   -0.3514  -2.1963
 JTV  H101  H  HCH2  0   0.210   26.7826   -0.4970  -0.1841
 JTV  H102  H  HCH2  0   0.210   26.7156   -2.2426  -0.2594
 JTV  H103  H  HCH3  0   0.216   27.7981   -2.1939  -2.5290
 JTV  H104  H  HCH3  0   0.215   27.8608   -0.4354  -2.4582
 JTV  H105  H  HCH3  0   0.225   28.8112   -1.3960  -1.3291
 JTV  CAM   C  CH2   0  -0.126   -5.7747    2.6998   2.5476
 JTV  CBH   C  CH2   0  -0.414   -9.0901   -2.6852   1.4814

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
 JTV  CBT  CBS   single    1.522  0.020  1.522
 JTV  CBQ  CBR   single    1.523  0.020  1.523
 JTV  CBQ  CBP   single    1.523  0.020  1.523
 JTV  CBR  CBS   single    1.524  0.020  1.524
 JTV  CBO  CBP   single    1.524  0.020  1.524
 JTV  CBO  CBN   single    1.523  0.020  1.523
 JTV  CBN  CBM   single    1.524  0.020  1.524
 JTV  CBM  CBL   single    1.523  0.020  1.523
 JTV  CBL  CBK   single    1.523  0.020  1.523
 JTV  CBK  CBJ   single    1.523  0.020  1.523
 JTV  CBJ  CBI   single    1.523  0.020  1.523
 JTV  OAR  CAQ   single    1.409  0.020  1.409
 JTV  CBI  CBH   single    1.524  0.020  1.524
 JTV  CBH  CBG   single    1.523  0.020  1.523
 JTV  CAQ  CBG   single    1.526  0.020  1.526
 JTV  CAQ  CAP   single    1.544  0.020  1.544
 JTV  CAP  OAS   single    1.408  0.020  1.408
 JTV  CAP  CAN   single    1.542  0.020  1.542
 JTV  CCA  CCB   single    1.524  0.020  1.524
 JTV  CCA  CBZ   single    1.524  0.020  1.524
 JTV  CBY  CBZ   single    1.524  0.020  1.524
 JTV  CBY  CBX   single    1.524  0.020  1.524
 JTV  O5   C6    single    1.405  0.020  1.405
 JTV  CCB  CCC   single    1.524  0.020  1.524
 JTV  O3   C5    single    1.405  0.020  1.405
 JTV  CBW  CBX   single    1.523  0.020  1.523
 JTV  CBW  CBV   single    1.523  0.020  1.523
 JTV  NAO  CAN   single    1.445  0.020  1.445
 JTV  NAO  CBE   single    1.346  0.020  1.346
 JTV  CAN  CAM   single    1.523  0.020  1.523
 JTV  CCS  CCR   single    1.523  0.020  1.523
 JTV  C5   C6    single    1.524  0.020  1.524
 JTV  C5   C4    single    1.527  0.020  1.527
 JTV  CCC  CCD   single    1.524  0.020  1.524
 JTV  O1   CAM   single    1.413  0.020  1.413
 JTV  O1   C1    single    1.389  0.020  1.389
 JTV  C6   C1    single    1.533  0.020  1.533
 JTV  CCD  CCE   single    1.524  0.020  1.524
 JTV  CBU  CBV   single    1.522  0.020  1.522
 JTV  CBU  CBE   single    1.514  0.020  1.514
 JTV  CBE  OBF   double    1.223  0.020  1.223
 JTV  CAX  CAY   aromatic  1.387  0.020  1.387
 JTV  CAX  CAW   aromatic  1.391  0.020  1.391
 JTV  CCR  CCQ   single    1.524  0.020  1.524
 JTV  CAY  CAZ   aromatic  1.391  0.020  1.391
 JTV  C1   O2    single    1.402  0.020  1.402
 JTV  CAW  CAV   aromatic  1.386  0.020  1.386
 JTV  C4   O4    single    1.407  0.020  1.407
 JTV  C4   C3    single    1.525  0.020  1.525
 JTV  CAZ  CAU   aromatic  1.390  0.020  1.390
 JTV  CCE  CCF   single    1.524  0.020  1.524
 JTV  CAV  CAU   aromatic  1.394  0.020  1.394
 JTV  O4   CAT   single    1.414  0.020  1.414
 JTV  CAU  CAT   single    1.503  0.020  1.503
 JTV  CCQ  CCP   single    1.524  0.020  1.524
 JTV  C3   O2    single    1.418  0.020  1.418
 JTV  C3   C2    single    1.513  0.020  1.513
 JTV  CCF  CCG   single    1.524  0.020  1.524
 JTV  CCP  CCO   single    1.524  0.020  1.524
 JTV  C2   O6    single    1.408  0.020  1.408
 JTV  CCG  CCH   single    1.524  0.020  1.524
 JTV  CCO  CCN   single    1.524  0.020  1.524
 JTV  CCH  CCI   single    1.524  0.020  1.524
 JTV  CCN  CCM   single    1.524  0.020  1.524
 JTV  CCM  CCL   single    1.524  0.020  1.524
 JTV  CCI  CCJ   single    1.524  0.020  1.524
 JTV  CCJ  CCK   single    1.524  0.020  1.524
 JTV  CCK  CCL   single    1.524  0.020  1.524
 JTV  C3   H1    single    0.970  0.020  1.090
 JTV  C4   H2    single    0.970  0.020  1.090
 JTV  C5   H3    single    0.970  0.020  1.090
 JTV  C6   H4    single    0.970  0.020  1.090
 JTV  C1   H5    single    0.970  0.020  1.090
 JTV  C2   H6    single    0.970  0.020  1.090
 JTV  C2   H7    single    0.970  0.020  1.090
 JTV  CBT  H8    single    0.970  0.020  1.090
 JTV  CBT  H9    single    0.970  0.020  1.090
 JTV  CBT  H10   single    0.970  0.020  1.090
 JTV  CBS  H11   single    0.970  0.020  1.090
 JTV  CBS  H12   single    0.970  0.020  1.090
 JTV  CBR  H13   single    0.970  0.020  1.090
 JTV  CBR  H14   single    0.970  0.020  1.090
 JTV  CBQ  H15   single    0.970  0.020  1.090
 JTV  CBQ  H16   single    0.970  0.020  1.090
 JTV  CBP  H17   single    0.970  0.020  1.090
 JTV  CBP  H18   single    0.970  0.020  1.090
 JTV  CBO  H19   single    0.970  0.020  1.090
 JTV  CBO  H20   single    0.970  0.020  1.090
 JTV  CBN  H21   single    0.970  0.020  1.090
 JTV  CBN  H22   single    0.970  0.020  1.090
 JTV  CBM  H23   single    0.970  0.020  1.090
 JTV  CBM  H24   single    0.970  0.020  1.090
 JTV  CBL  H25   single    0.970  0.020  1.090
 JTV  CBL  H26   single    0.970  0.020  1.090
 JTV  CBK  H27   single    0.970  0.020  1.090
 JTV  CBK  H28   single    0.970  0.020  1.090
 JTV  CBJ  H29   single    0.970  0.020  1.090
 JTV  CBJ  H30   single    0.970  0.020  1.090
 JTV  CBI  H31   single    0.970  0.020  1.090
 JTV  CBI  H32   single    0.970  0.020  1.090
 JTV  CBH  H33   single    0.970  0.020  1.090
 JTV  CBH  H34   single    0.970  0.020  1.090
 JTV  CBG  H35   single    0.970  0.020  1.090
 JTV  CBG  H36   single    0.970  0.020  1.090
 JTV  CAQ  H37   single    0.970  0.020  1.090
 JTV  OAR  H38   single    0.850  0.020  0.980
 JTV  CAP  H39   single    0.970  0.020  1.090
 JTV  OAS  H40   single    0.850  0.020  0.980
 JTV  CAN  H41   single    0.970  0.020  1.090
 JTV  CAM  H42   single    0.970  0.020  1.090
 JTV  CAM  H43   single    0.970  0.020  1.090
 JTV  O5   H44   single    0.850  0.020  0.980
 JTV  O3   H45   single    0.850  0.020  0.980
 JTV  O6   H46   single    0.850  0.020  0.980
 JTV  CAT  H47   single    0.970  0.020  1.090
 JTV  CAT  H48   single    0.970  0.020  1.090
 JTV  CAV  H49   single    0.930  0.020  1.080
 JTV  CAW  H50   single    0.930  0.020  1.080
 JTV  CAX  H51   single    0.930  0.020  1.080
 JTV  CAY  H52   single    0.930  0.020  1.080
 JTV  CAZ  H53   single    0.930  0.020  1.080
 JTV  NAO  H54   single    0.860  0.020  1.020
 JTV  CBU  H55   single    0.970  0.020  1.090
 JTV  CBU  H56   single    0.970  0.020  1.090
 JTV  CBV  H57   single    0.970  0.020  1.090
 JTV  CBV  H58   single    0.970  0.020  1.090
 JTV  CBW  H59   single    0.970  0.020  1.090
 JTV  CBW  H60   single    0.970  0.020  1.090
 JTV  CBX  H61   single    0.970  0.020  1.090
 JTV  CBX  H62   single    0.970  0.020  1.090
 JTV  CBY  H63   single    0.970  0.020  1.090
 JTV  CBY  H64   single    0.970  0.020  1.090
 JTV  CBZ  H65   single    0.970  0.020  1.090
 JTV  CBZ  H66   single    0.970  0.020  1.090
 JTV  CCA  H67   single    0.970  0.020  1.090
 JTV  CCA  H68   single    0.970  0.020  1.090
 JTV  CCB  H69   single    0.970  0.020  1.090
 JTV  CCB  H70   single    0.970  0.020  1.090
 JTV  CCC  H71   single    0.970  0.020  1.090
 JTV  CCC  H72   single    0.970  0.020  1.090
 JTV  CCD  H73   single    0.970  0.020  1.090
 JTV  CCD  H74   single    0.970  0.020  1.090
 JTV  CCE  H75   single    0.970  0.020  1.090
 JTV  CCE  H76   single    0.970  0.020  1.090
 JTV  CCF  H77   single    0.970  0.020  1.090
 JTV  CCF  H78   single    0.970  0.020  1.090
 JTV  CCG  H79   single    0.970  0.020  1.090
 JTV  CCG  H80   single    0.970  0.020  1.090
 JTV  CCH  H81   single    0.970  0.020  1.090
 JTV  CCH  H82   single    0.970  0.020  1.090
 JTV  CCI  H83   single    0.970  0.020  1.090
 JTV  CCI  H84   single    0.970  0.020  1.090
 JTV  CCJ  H85   single    0.970  0.020  1.090
 JTV  CCJ  H86   single    0.970  0.020  1.090
 JTV  CCK  H87   single    0.970  0.020  1.090
 JTV  CCK  H88   single    0.970  0.020  1.090
 JTV  CCL  H89   single    0.970  0.020  1.090
 JTV  CCL  H90   single    0.970  0.020  1.090
 JTV  CCM  H91   single    0.970  0.020  1.090
 JTV  CCM  H92   single    0.970  0.020  1.090
 JTV  CCN  H93   single    0.970  0.020  1.090
 JTV  CCN  H94   single    0.970  0.020  1.090
 JTV  CCO  H95   single    0.970  0.020  1.090
 JTV  CCO  H96   single    0.970  0.020  1.090
 JTV  CCP  H97   single    0.970  0.020  1.090
 JTV  CCP  H98   single    0.970  0.020  1.090
 JTV  CCQ  H99   single    0.970  0.020  1.090
 JTV  CCQ  H100  single    0.970  0.020  1.090
 JTV  CCR  H101  single    0.970  0.020  1.090
 JTV  CCR  H102  single    0.970  0.020  1.090
 JTV  CCS  H103  single    0.970  0.020  1.090
 JTV  CCS  H104  single    0.970  0.020  1.090
 JTV  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
 JTV  H1    C3   O2    110.44  3.000
 JTV  H1    C3   C2    107.42  3.000
 JTV  O2    C3   C2    108.15  3.000
 JTV  H1    C3   C4    107.09  3.000
 JTV  C2    C3   C4    112.58  3.000
 JTV  O2    C3   C4    111.10  3.000
 JTV  H2    C4   O4    110.38  3.000
 JTV  H2    C4   C5    108.80  3.000
 JTV  O4    C4   C5    112.87  3.000
 JTV  H2    C4   C3    108.11  3.000
 JTV  O4    C4   C3    108.18  3.000
 JTV  C5    C4   C3    108.38  3.000
 JTV  H3    C5   O3    110.38  3.000
 JTV  H3    C5   C6    108.60  3.000
 JTV  O3    C5   C6    112.02  3.000
 JTV  H3    C5   C4    107.02  3.000
 JTV  C6    C5   C4    109.42  3.000
 JTV  O3    C5   C4    109.27  3.000
 JTV  H4    C6   O5    110.90  3.000
 JTV  H4    C6   C1    107.00  3.000
 JTV  O5    C6   C1    112.29  3.000
 JTV  H4    C6   C5    108.17  3.000
 JTV  C1    C6   C5    110.19  3.000
 JTV  O5    C6   C5    108.23  3.000
 JTV  H5    C1   O2    104.96  3.000
 JTV  H5    C1   O1    110.79  3.000
 JTV  O2    C1   O1    112.31  3.000
 JTV  H5    C1   C6    109.90  3.000
 JTV  O2    C1   C6    110.27  3.000
 JTV  O1    C1   C6    108.57  3.000
 JTV  H7    C2   H6    107.22  3.000
 JTV  H7    C2   O6    111.78  3.000
 JTV  H6    C2   O6    111.63  3.000
 JTV  H7    C2   C3    110.02  3.000
 JTV  H6    C2   C3    107.75  3.000
 JTV  O6    C2   C3    108.35  3.000
 JTV  H10   CBT  H9    107.60  3.000
 JTV  H10   CBT  H8    107.61  3.000
 JTV  H9    CBT  H8    107.48  3.000
 JTV  H10   CBT  CBS   111.70  3.000
 JTV  H9    CBT  CBS   111.09  3.000
 JTV  H8    CBT  CBS   111.16  3.000
 JTV  H12   CBS  H11   106.01  3.000
 JTV  H12   CBS  CBR   109.31  3.000
 JTV  H11   CBS  CBR   109.29  3.000
 JTV  H12   CBS  CBT   109.58  3.000
 JTV  H11   CBS  CBT   109.60  3.000
 JTV  CBR   CBS  CBT   112.82  3.000
 JTV  H14   CBR  H13   105.95  3.000
 JTV  H14   CBR  CBQ   109.38  3.000
 JTV  H13   CBR  CBQ   109.32  3.000
 JTV  H14   CBR  CBS   109.29  3.000
 JTV  H13   CBR  CBS   109.29  3.000
 JTV  CBQ   CBR  CBS   113.35  3.000
 JTV  H16   CBQ  H15   105.96  3.000
 JTV  H16   CBQ  CBP   109.32  3.000
 JTV  H15   CBQ  CBP   109.35  3.000
 JTV  H16   CBQ  CBR   109.29  3.000
 JTV  H15   CBQ  CBR   109.30  3.000
 JTV  CBP   CBQ  CBR   113.35  3.000
 JTV  H18   CBP  H17   105.98  3.000
 JTV  H18   CBP  CBO   109.35  3.000
 JTV  H17   CBP  CBO   109.31  3.000
 JTV  H18   CBP  CBQ   109.38  3.000
 JTV  H17   CBP  CBQ   109.36  3.000
 JTV  CBO   CBP  CBQ   113.21  3.000
 JTV  H20   CBO  H19   105.95  3.000
 JTV  H20   CBO  CBN   109.31  3.000
 JTV  H19   CBO  CBN   109.33  3.000
 JTV  H20   CBO  CBP   109.28  3.000
 JTV  H19   CBO  CBP   109.26  3.000
 JTV  CBN   CBO  CBP   113.44  3.000
 JTV  H22   CBN  H21   105.99  3.000
 JTV  H22   CBN  CBM   109.37  3.000
 JTV  H21   CBN  CBM   109.33  3.000
 JTV  H22   CBN  CBO   109.40  3.000
 JTV  H21   CBN  CBO   109.38  3.000
 JTV  CBM   CBN  CBO   113.12  3.000
 JTV  H24   CBM  H23   105.94  3.000
 JTV  H24   CBM  CBL   109.28  3.000
 JTV  H23   CBM  CBL   109.31  3.000
 JTV  H24   CBM  CBN   109.26  3.000
 JTV  H23   CBM  CBN   109.24  3.000
 JTV  CBL   CBM  CBN   113.52  3.000
 JTV  H26   CBL  H25   106.00  3.000
 JTV  H26   CBL  CBK   109.40  3.000
 JTV  H25   CBL  CBK   109.35  3.000
 JTV  H26   CBL  CBM   109.41  3.000
 JTV  H25   CBL  CBM   109.41  3.000
 JTV  CBK   CBL  CBM   113.03  3.000
 JTV  H28   CBK  H27   105.92  3.000
 JTV  H28   CBK  CBJ   109.26  3.000
 JTV  H27   CBK  CBJ   109.28  3.000
 JTV  H28   CBK  CBL   109.24  3.000
 JTV  H27   CBK  CBL   109.23  3.000
 JTV  CBJ   CBK  CBL   113.63  3.000
 JTV  H30   CBJ  H29   106.03  3.000
 JTV  H30   CBJ  CBI   109.44  3.000
 JTV  H29   CBJ  CBI   109.38  3.000
 JTV  H30   CBJ  CBK   109.44  3.000
 JTV  H29   CBJ  CBK   109.44  3.000
 JTV  CBI   CBJ  CBK   112.88  3.000
 JTV  H32   CBI  H31   105.90  3.000
 JTV  H32   CBI  CBH   109.31  3.000
 JTV  H31   CBI  CBH   109.24  3.000
 JTV  H32   CBI  CBJ   109.22  3.000
 JTV  H31   CBI  CBJ   109.20  3.000
 JTV  CBH   CBI  CBJ   113.68  3.000
 JTV  H36   CBG  H35   105.97  3.000
 JTV  H36   CBG  CAQ   108.95  3.000
 JTV  H35   CBG  CAQ   108.72  3.000
 JTV  H36   CBG  CBH   109.12  3.000
 JTV  H35   CBG  CBH   109.54  3.000
 JTV  CAQ   CBG  CBH   114.21  3.000
 JTV  H37   CAQ  CAP   106.90  3.000
 JTV  H37   CAQ  OAR   104.67  3.000
 JTV  CAP   CAQ  OAR   113.59  3.000
 JTV  H37   CAQ  CBG   108.81  3.000
 JTV  CAP   CAQ  CBG   110.75  3.000
 JTV  OAR   CAQ  CBG   111.72  3.000
 JTV  H38   OAR  CAQ   108.67  3.000
 JTV  H39   CAP  CAN   108.00  3.000
 JTV  H39   CAP  OAS   105.37  3.000
 JTV  CAN   CAP  OAS   111.64  3.000
 JTV  H39   CAP  CAQ   108.88  3.000
 JTV  CAN   CAP  CAQ   113.40  3.000
 JTV  OAS   CAP  CAQ   109.20  3.000
 JTV  H40   OAS  CAP   108.67  3.000
 JTV  H41   CAN  NAO   107.77  3.000
 JTV  H41   CAN  CAM   106.91  3.000
 JTV  NAO   CAN  CAM   109.18  3.000
 JTV  H41   CAN  CAP   109.50  3.000
 JTV  CAM   CAN  CAP   113.17  3.000
 JTV  NAO   CAN  CAP   110.13  3.000
 JTV  CAM   O1   C1    115.01  3.000
 JTV  H44   O5   C6    108.87  3.000
 JTV  H45   O3   C5    107.96  3.000
 JTV  C1    O2   C3    114.69  3.000
 JTV  H46   O6   C2    108.13  3.000
 JTV  CAT   O4   C4    116.91  3.000
 JTV  H48   CAT  H47   107.07  3.000
 JTV  H48   CAT  CAU   110.07  3.000
 JTV  H47   CAT  CAU   109.80  3.000
 JTV  H48   CAT  O4    111.39  3.000
 JTV  H47   CAT  O4    110.19  3.000
 JTV  CAU   CAT  O4    108.32  3.000
 JTV  CAZ   CAU  CAV   118.80  3.000
 JTV  CAV   CAU  CAT   120.25  3.000
 JTV  CAZ   CAU  CAT   120.94  3.000
 JTV  H49   CAV  CAW   119.51  3.000
 JTV  H49   CAV  CAU   119.83  3.000
 JTV  CAW   CAV  CAU   120.66  3.000
 JTV  H50   CAW  CAX   120.06  3.000
 JTV  H50   CAW  CAV   119.84  3.000
 JTV  CAX   CAW  CAV   120.10  3.000
 JTV  H51   CAX  CAY   120.17  3.000
 JTV  H51   CAX  CAW   120.15  3.000
 JTV  CAY   CAX  CAW   119.68  3.000
 JTV  H52   CAY  CAZ   119.84  3.000
 JTV  H52   CAY  CAX   120.17  3.000
 JTV  CAZ   CAY  CAX   120.00  3.000
 JTV  H53   CAZ  CAY   119.62  3.000
 JTV  H53   CAZ  CAU   119.62  3.000
 JTV  CAY   CAZ  CAU   120.76  3.000
 JTV  H54   NAO  CBE   118.05  3.000
 JTV  H54   NAO  CAN   116.81  3.000
 JTV  CBE   NAO  CAN   124.52  3.000
 JTV  CBU   CBE  OBF   122.48  3.000
 JTV  OBF   CBE  NAO   123.01  3.000
 JTV  CBU   CBE  NAO   114.50  3.000
 JTV  H56   CBU  H55   105.91  3.000
 JTV  H56   CBU  CBV   109.57  3.000
 JTV  H55   CBU  CBV   110.09  3.000
 JTV  H56   CBU  CBE   109.38  3.000
 JTV  H55   CBU  CBE   108.08  3.000
 JTV  CBV   CBU  CBE   113.53  3.000
 JTV  H58   CBV  H57   106.39  3.000
 JTV  H58   CBV  CBW   109.72  3.000
 JTV  H57   CBV  CBW   108.92  3.000
 JTV  H58   CBV  CBU   110.12  3.000
 JTV  H57   CBV  CBU   109.57  3.000
 JTV  CBW   CBV  CBU   111.96  3.000
 JTV  H60   CBW  H59   106.05  3.000
 JTV  H60   CBW  CBX   109.33  3.000
 JTV  H59   CBW  CBX   109.45  3.000
 JTV  H60   CBW  CBV   108.89  3.000
 JTV  H59   CBW  CBV   109.94  3.000
 JTV  CBX   CBW  CBV   112.93  3.000
 JTV  H62   CBX  H61   105.98  3.000
 JTV  H62   CBX  CBY   109.40  3.000
 JTV  H61   CBX  CBY   109.22  3.000
 JTV  H62   CBX  CBW   109.44  3.000
 JTV  H61   CBX  CBW   109.25  3.000
 JTV  CBY   CBX  CBW   113.28  3.000
 JTV  H64   CBY  H63   105.99  3.000
 JTV  H64   CBY  CBZ   109.38  3.000
 JTV  H63   CBY  CBZ   109.39  3.000
 JTV  H64   CBY  CBX   109.26  3.000
 JTV  H63   CBY  CBX   109.38  3.000
 JTV  CBZ   CBY  CBX   113.19  3.000
 JTV  H66   CBZ  H65   105.96  3.000
 JTV  H66   CBZ  CCA   109.32  3.000
 JTV  H65   CBZ  CCA   109.26  3.000
 JTV  H66   CBZ  CBY   109.36  3.000
 JTV  H65   CBZ  CBY   109.32  3.000
 JTV  CCA   CBZ  CBY   113.35  3.000
 JTV  H68   CCA  H67   105.98  3.000
 JTV  H68   CCA  CCB   109.38  3.000
 JTV  H67   CCA  CCB   109.37  3.000
 JTV  H68   CCA  CBZ   109.33  3.000
 JTV  H67   CCA  CBZ   109.33  3.000
 JTV  CCB   CCA  CBZ   113.20  3.000
 JTV  H70   CCB  H69   105.96  3.000
 JTV  H70   CCB  CCC   109.31  3.000
 JTV  H69   CCB  CCC   109.27  3.000
 JTV  H70   CCB  CCA   109.35  3.000
 JTV  H69   CCB  CCA   109.33  3.000
 JTV  CCC   CCB  CCA   113.35  3.000
 JTV  H72   CCC  H71   105.98  3.000
 JTV  H72   CCC  CCD   109.38  3.000
 JTV  H71   CCC  CCD   109.37  3.000
 JTV  H72   CCC  CCB   109.34  3.000
 JTV  H71   CCC  CCB   109.31  3.000
 JTV  CCD   CCC  CCB   113.21  3.000
 JTV  H74   CCD  H73   105.96  3.000
 JTV  H74   CCD  CCE   109.30  3.000
 JTV  H73   CCD  CCE   109.28  3.000
 JTV  H74   CCD  CCC   109.34  3.000
 JTV  H73   CCD  CCC   109.34  3.000
 JTV  CCE   CCD  CCC   113.35  3.000
 JTV  H76   CCE  H75   105.98  3.000
 JTV  H76   CCE  CCF   109.38  3.000
 JTV  H75   CCE  CCF   109.37  3.000
 JTV  H76   CCE  CCD   109.34  3.000
 JTV  H75   CCE  CCD   109.30  3.000
 JTV  CCF   CCE  CCD   113.22  3.000
 JTV  H78   CCF  H77   105.96  3.000
 JTV  H78   CCF  CCG   109.30  3.000
 JTV  H77   CCF  CCG   109.28  3.000
 JTV  H78   CCF  CCE   109.34  3.000
 JTV  H77   CCF  CCE   109.35  3.000
 JTV  CCG   CCF  CCE   113.35  3.000
 JTV  H80   CCG  H79   105.98  3.000
 JTV  H80   CCG  CCH   109.38  3.000
 JTV  H79   CCG  CCH   109.36  3.000
 JTV  H80   CCG  CCF   109.34  3.000
 JTV  H79   CCG  CCF   109.30  3.000
 JTV  CCH   CCG  CCF   113.22  3.000
 JTV  H82   CCH  H81   105.96  3.000
 JTV  H82   CCH  CCI   109.30  3.000
 JTV  H81   CCH  CCI   109.28  3.000
 JTV  H82   CCH  CCG   109.34  3.000
 JTV  H81   CCH  CCG   109.35  3.000
 JTV  CCI   CCH  CCG   113.34  3.000
 JTV  H84   CCI  H83   105.98  3.000
 JTV  H84   CCI  CCJ   109.38  3.000
 JTV  H83   CCI  CCJ   109.36  3.000
 JTV  H84   CCI  CCH   109.34  3.000
 JTV  H83   CCI  CCH   109.30  3.000
 JTV  CCJ   CCI  CCH   113.23  3.000
 JTV  H86   CCJ  H85   105.97  3.000
 JTV  H86   CCJ  CCK   109.30  3.000
 JTV  H85   CCJ  CCK   109.28  3.000
 JTV  H86   CCJ  CCI   109.35  3.000
 JTV  H85   CCJ  CCI   109.35  3.000
 JTV  CCK   CCJ  CCI   113.33  3.000
 JTV  H88   CCK  H87   105.98  3.000
 JTV  H88   CCK  CCL   109.38  3.000
 JTV  H87   CCK  CCL   109.36  3.000
 JTV  H88   CCK  CCJ   109.33  3.000
 JTV  H87   CCK  CCJ   109.30  3.000
 JTV  CCL   CCK  CCJ   113.24  3.000
 JTV  H90   CCL  H89   105.97  3.000
 JTV  H90   CCL  CCM   109.31  3.000
 JTV  H89   CCL  CCM   109.28  3.000
 JTV  H90   CCL  CCK   109.35  3.000
 JTV  H89   CCL  CCK   109.35  3.000
 JTV  CCM   CCL  CCK   113.32  3.000
 JTV  H92   CCM  H91   105.98  3.000
 JTV  H92   CCM  CCN   109.37  3.000
 JTV  H91   CCM  CCN   109.37  3.000
 JTV  H92   CCM  CCL   109.33  3.000
 JTV  H91   CCM  CCL   109.29  3.000
 JTV  CCN   CCM  CCL   113.25  3.000
 JTV  H94   CCN  H93   105.97  3.000
 JTV  H94   CCN  CCO   109.31  3.000
 JTV  H93   CCN  CCO   109.28  3.000
 JTV  H94   CCN  CCM   109.36  3.000
 JTV  H93   CCN  CCM   109.35  3.000
 JTV  CCO   CCN  CCM   113.30  3.000
 JTV  H96   CCO  H95   105.97  3.000
 JTV  H96   CCO  CCP   109.36  3.000
 JTV  H95   CCO  CCP   109.37  3.000
 JTV  H96   CCO  CCN   109.32  3.000
 JTV  H95   CCO  CCN   109.29  3.000
 JTV  CCP   CCO  CCN   113.27  3.000
 JTV  H98   CCP  H97   105.97  3.000
 JTV  H98   CCP  CCQ   109.33  3.000
 JTV  H97   CCP  CCQ   109.29  3.000
 JTV  H98   CCP  CCO   109.37  3.000
 JTV  H97   CCP  CCO   109.34  3.000
 JTV  CCQ   CCP  CCO   113.27  3.000
 JTV  H100  CCQ  H99   105.95  3.000
 JTV  H100  CCQ  CCR   109.28  3.000
 JTV  H99   CCQ  CCR   109.31  3.000
 JTV  H100  CCQ  CCP   109.35  3.000
 JTV  H99   CCQ  CCP   109.33  3.000
 JTV  CCR   CCQ  CCP   113.36  3.000
 JTV  H102  CCR  H101  106.00  3.000
 JTV  H102  CCR  CCS   109.64  3.000
 JTV  H101  CCR  CCS   109.62  3.000
 JTV  H102  CCR  CCQ   109.31  3.000
 JTV  H101  CCR  CCQ   109.26  3.000
 JTV  CCS   CCR  CCQ   112.79  3.000
 JTV  H105  CCS  H104  107.59  3.000
 JTV  H105  CCS  H103  107.66  3.000
 JTV  H104  CCS  H103  107.54  3.000
 JTV  H105  CCS  CCR   111.71  3.000
 JTV  H104  CCS  CCR   111.07  3.000
 JTV  H103  CCS  CCR   111.07  3.000
 JTV  H43   CAM  H42   107.53  3.000
 JTV  H43   CAM  O1    111.12  3.000
 JTV  H42   CAM  O1    110.64  3.000
 JTV  H43   CAM  CAN   107.61  3.000
 JTV  H42   CAM  CAN   111.30  3.000
 JTV  O1    CAM  CAN   108.61  3.000
 JTV  H34   CBH  H33   106.27  3.000
 JTV  H34   CBH  CBG   110.09  3.000
 JTV  H33   CBH  CBG   109.34  3.000
 JTV  H34   CBH  CBI   109.41  3.000
 JTV  H33   CBH  CBI   109.41  3.000
 JTV  CBG   CBH  CBI   112.15  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
 JTV  CONST_01  CAX   CAY  CAZ  CAU     0.00   0.0  0
 JTV  CONST_02  CAX   CAW  CAV  CAU     0.00   0.0  0
 JTV  CONST_03  CAY   CAX  CAW  CAV     0.00   0.0  0
 JTV  CONST_04  CAY   CAZ  CAU  CAV     0.00   0.0  0
 JTV  CONST_05  CAZ   CAY  CAX  CAW     0.00   0.0  0
 JTV  CONST_06  CAZ   CAU  CAV  CAW     0.00   0.0  0
 JTV  CONST_07  CAY   CAZ  CAU  CAT   180.00   0.0  0
 JTV  CONST_08  CAW   CAV  CAU  CAT   180.00   0.0  0
 JTV  CONST_09  H52   CAY  CAZ  CAU   180.00   0.0  0
 JTV  CONST_10  H50   CAW  CAV  CAU   180.00   0.0  0
 JTV  CONST_11  H51   CAX  CAW  CAV   180.00   0.0  0
 JTV  CONST_12  H53   CAZ  CAU  CAV   180.00   0.0  0
 JTV  CONST_13  H49   CAV  CAW  CAX   180.00   0.0  0
 JTV  CONST_14  CBU   CBE  NAO  CAN   180.00   0.0  0
 JTV  CONST_15  OBF   CBE  NAO  CAN     0.00   0.0  0
 JTV  CONST_16  H54   NAO  CBE  OBF   180.00   0.0  0
 JTV  Var_01    CAU   CAT  O4   C4   -150.48  30.0  3
 JTV  Var_02    CAZ   CAU  CAT  O4   -114.42  30.0  3
 JTV  Var_03    CAN   CAM  O1   C1   -158.63  30.0  3
 JTV  Var_04    CBQ   CBR  CBS  CBT   179.98  30.0  2
 JTV  Var_05    CBP   CBQ  CBR  CBS   179.73  30.0  1
 JTV  Var_06    CBO   CBP  CBQ  CBR  -179.99  30.0  3
 JTV  Var_07    CBN   CBO  CBP  CBQ   179.83  30.0  1
 JTV  Var_08    CBM   CBN  CBO  CBP  -179.99  30.0  3
 JTV  Var_09    CBL   CBM  CBN  CBO   179.88  30.0  3
 JTV  Var_10    CBK   CBL  CBM  CBN  -179.94  30.0  3
 JTV  Var_11    CBJ   CBK  CBL  CBM   179.95  30.0  3
 JTV  Var_12    CBI   CBJ  CBK  CBL  -179.78  30.0  3
 JTV  Var_13    CBH   CBI  CBJ  CBK  -179.90  30.0  3
 JTV  Var_14    CBG   CBH  CBI  CBJ  -179.33  30.0  3
 JTV  Var_15    CAQ   CBG  CBH  CBI   179.74  30.0  3
 JTV  Var_16    CBV   CBU  CBE  NAO   157.66  30.0  1
 JTV  Var_17    CBW   CBV  CBU  CBE  -167.51  30.0  3
 JTV  Var_18    CBX   CBW  CBV  CBU  -179.71  30.0  1
 JTV  Var_19    CBY   CBX  CBW  CBV  -177.93  30.0  3
 JTV  Var_20    CBZ   CBY  CBX  CBW   179.81  30.0  1
 JTV  Var_21    CCA   CBZ  CBY  CBX  -179.64  30.0  3
 JTV  Var_22    CCB   CCA  CBZ  CBY   179.91  30.0  1
 JTV  Var_23    CCC   CCB  CCA  CBZ  -179.94  30.0  3
 JTV  Var_24    CCD   CCC  CCB  CCA   179.99  30.0  3
 JTV  Var_25    CCE   CCD  CCC  CCB  -180.00  30.0  3
 JTV  Var_26    CCF   CCE  CCD  CCC  -179.95  30.0  3
 JTV  Var_27    CCG   CCF  CCE  CCD   180.00  30.0  3
 JTV  Var_28    CCH   CCG  CCF  CCE  -179.91  30.0  3
 JTV  Var_29    CCI   CCH  CCG  CCF  -180.00  30.0  3
 JTV  Var_30    CCJ   CCI  CCH  CCG  -179.91  30.0  3
 JTV  Var_31    CCK   CCJ  CCI  CCH   179.99  30.0  3
 JTV  Var_32    CCL   CCK  CCJ  CCI  -179.94  30.0  3
 JTV  Var_33    CCM   CCL  CCK  CCJ   179.98  30.0  3
 JTV  Var_34    CCN   CCM  CCL  CCK   179.99  30.0  1
 JTV  Var_35    CCO   CCN  CCM  CCL   179.97  30.0  1
 JTV  Var_36    CCP   CCO  CCN  CCM   179.89  30.0  2
 JTV  Var_37    CCQ   CCP  CCO  CCN   179.97  30.0  1
 JTV  Var_38    CCR   CCQ  CCP  CCO   179.79  30.0  1
 JTV  Var_39    CCS   CCR  CCQ  CCP  -179.98  30.0  2
 JTV  Var_40    H8    CBT  CBS  CBR   -60.32  30.0  3
 JTV  Var_41    H103  CCS  CCR  CCQ   -60.08  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
 JTV  chir_01  C3   C4   O2   C2   positiv
 JTV  chir_02  C4   O4   C5   C3   positiv
 JTV  chir_03  C5   O3   C4   C6   negativ
 JTV  chir_04  C6   O5   C5   C1   positiv
 JTV  chir_05  C1   O1   O2   C6   negativ
 JTV  chir_06  CAQ  OAR  CBG  CAP  positiv
 JTV  chir_07  CAP  OAS  CAQ  CAN  positiv
 JTV  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
 JTV  plan-1  CAT  0.020
 JTV  plan-1  CAU  0.020
 JTV  plan-1  CAV  0.020
 JTV  plan-1  CAW  0.020
 JTV  plan-1  CAX  0.020
 JTV  plan-1  CAY  0.020
 JTV  plan-1  CAZ  0.020
 JTV  plan-1  H49  0.020
 JTV  plan-1  H50  0.020
 JTV  plan-1  H51  0.020
 JTV  plan-1  H52  0.020
 JTV  plan-1  H53  0.020
 JTV  plan-2  CAN  0.020
 JTV  plan-2  NAO  0.020
 JTV  plan-2  CBE  0.020
 JTV  plan-2  OBF  0.020
 JTV  plan-2  CBU  0.020
 JTV  plan-2  H54  0.020

