# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 07:15:38 2020
#   Inital geometry file: a 366 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)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(C)cc2)[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
 JTJ  JTJ  N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide  ligand  175  68  .  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_JTJ
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
 JTJ  O1    O  O2    0  -0.495    5.8144    2.9120  -1.2105
 JTJ  C3    C  CH1   0  -0.012    3.2034    3.4522  -0.1749
 JTJ  O4    O  O2    0  -0.499    2.9889    5.2709   1.3375
 JTJ  C5    C  CH1   0   0.035    5.0309    3.9287   1.4272
 JTJ  C6    C  CH1   0  -0.021    5.7132    4.7213   0.3188
 JTJ  CBT   C  CH3   0  -0.662   19.3569  -13.6633   2.3192
 JTJ  CBS   C  CH2   0  -0.419   18.7627  -12.2972   2.6331
 JTJ  CBR   C  CH2   0  -0.406   17.6449  -11.9045   1.6749
 JTJ  CBQ   C  CH2   0  -0.411   17.0416  -10.5390   1.9782
 JTJ  CBP   C  CH2   0  -0.411   15.9284  -10.1435   1.0162
 JTJ  CBO   C  CH2   0  -0.412   15.3280   -8.7770   1.3219
 JTJ  CBN   C  CH2   0  -0.412   14.2172   -8.3743   0.3602
 JTJ  CBM   C  CH2   0  -0.412   13.6226   -7.0067   0.6719
 JTJ  CBL   C  CH2   0  -0.412   12.5133   -6.5930  -0.2868
 JTJ  CBK   C  CH2   0  -0.411   11.9279   -5.2237   0.0349
 JTJ  CBJ   C  CH2   0  -0.412   10.8195   -4.7939  -0.9178
 JTJ  CBI   C  CH2   0  -0.412   10.2493   -3.4219  -0.5816
 JTJ  CBG   C  CH2   0  -0.452    8.6034   -1.5930  -1.1597
 JTJ  CAQ   C  CH1   0   0.021    7.4979   -1.0859  -2.0817
 JTJ  OAR   O  OH1   0  -0.655    6.3791   -1.9417  -2.0751
 JTJ  CAP   C  CH1   0   0.033    7.1548    0.3849  -1.7613
 JTJ  OAS   O  OH1   0  -0.657    8.2657    1.1956  -2.0643
 JTJ  CAN   C  CH1   0  -0.184    5.8775    0.8864  -2.4654
 JTJ  CAM   C  CH2   0  -0.125    5.7889    2.4059  -2.5299
 JTJ  C1    C  CH1   0   0.254    5.2852    4.1859  -1.0525
 JTJ  O5    O  OH1   0  -0.669    7.1029    4.6403   0.5123
 JTJ  O3    O  OH1   0  -0.668    5.3422    4.4310   2.7017
 JTJ  O2    O  O2    0  -0.499    3.8879    4.2014  -1.1656
 JTJ  C2    C  CH2   0  -0.160    1.7237    3.4959  -0.4888
 JTJ  O6    O  OH1   0  -0.657    1.5025    2.7895  -1.6869
 JTJ  C4    C  CH1   0  -0.007    3.5183    3.9722   1.2239
 JTJ  CAT   C  CH2   0  -0.213    2.6149    5.6999   2.6320
 JTJ  CAU   C  CR6   0   0.079    1.4935    6.6891   2.4973
 JTJ  CAV   C  CR16  0  -0.275    0.2527    6.2885   2.0009
 JTJ  CAW   C  CR16  0  -0.281   -0.7820    7.1965   1.8606
 JTJ  CAX   C  CR6   0   0.087   -0.6150    8.5392   2.2088
 JTJ  CBA   C  CH3   0  -0.724   -1.7446    9.5152   2.0538
 JTJ  CAY   C  CR16  0  -0.291    0.6228    8.9350   2.7015
 JTJ  CAZ   C  CR16  0  -0.296    1.6637    8.0224   2.8409
 JTJ  NAO   N  NH1   0  -0.639    4.7045    0.3707  -1.7968
 JTJ  CBE   C  C     0   0.577    3.6399   -0.1610  -2.4254
 JTJ  OBF   O  O     0  -0.504    3.5980   -0.3337  -3.6353
 JTJ  CBU   C  CH2   0  -0.584    2.4965   -0.5417  -1.5091
 JTJ  CBV   C  CH2   0  -0.407    1.1521   -0.6258  -2.2172
 JTJ  CBW   C  CH2   0  -0.420   -0.0070   -0.6883  -1.2314
 JTJ  CBX   C  CH2   0  -0.412   -1.3654   -0.7713  -1.9153
 JTJ  CBY   C  CH2   0  -0.412   -2.5321   -0.7818  -0.9356
 JTJ  CBZ   C  CH2   0  -0.412   -3.8916   -0.8419  -1.6208
 JTJ  CCA   C  CH2   0  -0.412   -5.0602   -0.8442  -0.6430
 JTJ  CCB   C  CH2   0  -0.412   -6.4194   -0.8759  -1.3308
 JTJ  CCC   C  CH2   0  -0.412   -7.5898   -0.8775  -0.3552
 JTJ  CCD   C  CH2   0  -0.412   -8.9479   -0.8784  -1.0460
 JTJ  CCE   C  CH2   0  -0.412  -10.1205   -0.8792  -0.0729
 JTJ  CCF   C  CH2   0  -0.412  -11.4767   -0.8491  -0.7668
 JTJ  CCG   C  CH2   0  -0.412  -12.6518   -0.8508   0.2032
 JTJ  CCH   C  CH2   0  -0.412  -14.0056   -0.7935  -0.4936
 JTJ  CCI   C  CH2   0  -0.412  -15.1833   -0.7960   0.4732
 JTJ  CCJ   C  CH2   0  -0.412  -16.5346   -0.7168  -0.2263
 JTJ  CCK   C  CH2   0  -0.412  -17.7148   -0.7202   0.7375
 JTJ  CCL   C  CH2   0  -0.412  -19.0638   -0.6253   0.0356
 JTJ  CCM   C  CH2   0  -0.412  -20.2461   -0.6297   0.9968
 JTJ  CCN   C  CH2   0  -0.412  -21.5934   -0.5260   0.2929
 JTJ  CCO   C  CH2   0  -0.411  -22.7771   -0.5307   1.2523
 JTJ  CCP   C  CH2   0  -0.411  -24.1236   -0.4251   0.5470
 JTJ  CCQ   C  CH2   0  -0.406  -25.3077   -0.4300   1.5058
 JTJ  CCR   C  CH2   0  -0.419  -26.6555   -0.3278   0.8017
 JTJ  CCS   C  CH3   0  -0.662  -27.8295   -0.3348   1.7712
 JTJ  H1    H  HCH1  0   0.222    3.5156    2.4005  -0.2070
 JTJ  H2    H  HCH1  0   0.215    5.3375    2.8745   1.3456
 JTJ  H3    H  HCH1  0   0.230    5.3690    5.7617   0.3805
 JTJ  H4    H  HCH3  0   0.215   19.7688  -13.6897   1.3085
 JTJ  H5    H  HCH3  0   0.225   20.1606  -13.9219   3.0098
 JTJ  H6    H  HCH3  0   0.216   18.5999  -14.4470   2.3853
 JTJ  H7    H  HCH2  0   0.209   18.3792  -12.2902   3.6583
 JTJ  H8    H  HCH2  0   0.210   19.5507  -11.5383   2.6004
 JTJ  H9    H  HCH2  0   0.205   18.0289  -11.9113   0.6484
 JTJ  H10   H  HCH2  0   0.206   16.8569  -12.6654   1.7066
 JTJ  H11   H  HCH2  0   0.206   16.6544  -10.5338   3.0034
 JTJ  H12   H  HCH2  0   0.206   17.8314   -9.7799   1.9505
 JTJ  H13   H  HCH2  0   0.206   16.3155  -10.1480  -0.0090
 JTJ  H14   H  HCH2  0   0.206   15.1377  -10.9016   1.0434
 JTJ  H15   H  HCH2  0   0.206   14.9396   -8.7738   2.3467
 JTJ  H16   H  HCH2  0   0.206   16.1202   -8.0202   1.2979
 JTJ  H17   H  HCH2  0   0.206   14.6051   -8.3762  -0.6647
 JTJ  H18   H  HCH2  0   0.206   13.4236   -9.1294   0.3841
 JTJ  H19   H  HCH2  0   0.206   13.2346   -7.0066   1.6969
 JTJ  H20   H  HCH2  0   0.206   14.4183   -6.2534   0.6514
 JTJ  H21   H  HCH2  0   0.206   12.9000   -6.5910  -1.3121
 JTJ  H22   H  HCH2  0   0.206   11.7154   -7.3437  -0.2663
 JTJ  H23   H  HCH2  0   0.206   11.5418   -5.2283   1.0606
 JTJ  H24   H  HCH2  0   0.206   12.7286   -4.4759   0.0185
 JTJ  H25   H  HCH2  0   0.206   11.2031   -4.7870  -1.9443
 JTJ  H26   H  HCH2  0   0.207   10.0148   -5.5374  -0.9005
 JTJ  H27   H  HCH2  0   0.207    9.8687   -3.4320   0.4461
 JTJ  H28   H  HCH2  0   0.207   11.0578   -2.6824  -0.5948
 JTJ  H29   H  HCH2  0   0.208    9.5191   -2.9545  -2.5516
 JTJ  H30   H  HCH2  0   0.213    8.3294   -3.7058  -1.5082
 JTJ  H31   H  HCH2  0   0.215    8.2238   -1.6074  -0.1296
 JTJ  H32   H  HCH2  0   0.227    9.4272   -0.8749  -1.1666
 JTJ  H33   H  HCH1  0   0.217    7.8620   -1.1112  -3.1185
 JTJ  H34   H  HOH1  0   0.439    6.0204   -1.9733  -1.1817
 JTJ  H35   H  HCH1  0   0.226    7.0069    0.4871  -0.6791
 JTJ  H36   H  HOH1  0   0.445    8.5038    1.0603  -2.9885
 JTJ  H37   H  HCH1  0   0.264    5.8620    0.5213  -3.4953
 JTJ  H38   H  HCH2  0   0.226    4.8519    2.6637  -3.0341
 JTJ  H39   H  HCH2  0   0.216    6.6089    2.8271  -3.1213
 JTJ  H40   H  HCH1  0   0.228    5.6412    4.8586  -1.8456
 JTJ  H41   H  HOH1  0   0.458    7.5244    5.3722   0.0522
 JTJ  H42   H  HOH1  0   0.450    6.3016    4.4619   2.7824
 JTJ  H43   H  HCH2  0   0.200    1.1892    3.0389   0.3547
 JTJ  H44   H  HCH2  0   0.207    1.3861    4.5362  -0.5619
 JTJ  H45   H  HOH1  0   0.454    0.5564    2.7753  -1.8546
 JTJ  H46   H  HCH1  0   0.243    3.0435    3.2986   1.9531
 JTJ  H47   H  HCH2  0   0.213    2.2852    4.8430   3.2337
 JTJ  H48   H  HCH2  0   0.223    3.4569    6.1566   3.1593
 JTJ  H49   H  HCR6  0   0.242    0.0891    5.2517   1.7297
 JTJ  H50   H  HCR6  0   0.246   -1.7382    6.8588   1.4780
 JTJ  H51   H  HCH3  0   0.246   -2.0655    9.5880   1.0134
 JTJ  H52   H  HCH3  0   0.246   -2.6160    9.2072   2.6342
 JTJ  H53   H  HCH3  0   0.243   -1.4589   10.5127   2.3847
 JTJ  H54   H  HCR6  0   0.247    0.7832    9.9705   2.9775
 JTJ  H55   H  HCR6  0   0.249    2.6200    8.3609   3.2227
 JTJ  H56   H  HNH1  0   0.395    4.6314    0.5474  -0.8073
 JTJ  H57   H  HCH2  0   0.265    2.7386   -1.5029  -1.0429
 JTJ  H58   H  HCH2  0   0.246    2.4344    0.1818  -0.6920
 JTJ  H59   H  HCH2  0   0.218    1.0223    0.2472  -2.8608
 JTJ  H60   H  HCH2  0   0.217    1.1262   -1.4992  -2.8737
 JTJ  H61   H  HCH2  0   0.209    0.1178   -1.5460  -0.5609
 JTJ  H62   H  HCH2  0   0.208    0.0233    0.2022  -0.5933
 JTJ  H63   H  HCH2  0   0.206   -1.4771    0.0773  -2.5999
 JTJ  H64   H  HCH2  0   0.208   -1.4060   -1.6704  -2.5403
 JTJ  H65   H  HCH2  0   0.207   -2.4284   -1.6345  -0.2553
 JTJ  H66   H  HCH2  0   0.206   -2.4828    0.1141  -0.3063
 JTJ  H67   H  HCH2  0   0.206   -3.9917    0.0113  -2.3012
 JTJ  H68   H  HCH2  0   0.207   -3.9434   -1.7372  -2.2506
 JTJ  H69   H  HCH2  0   0.206   -4.9706   -1.7058   0.0281
 JTJ  H70   H  HCH2  0   0.206   -4.9986    0.0436  -0.0034
 JTJ  H71   H  HCH2  0   0.206   -6.5070   -0.0115  -1.9988
 JTJ  H72   H  HCH2  0   0.206   -6.4820   -1.7610  -1.9741
 JTJ  H73   H  HCH2  0   0.206   -7.5138   -1.7513   0.3018
 JTJ  H74   H  HCH2  0   0.206   -7.5167   -0.0014   0.2991
 JTJ  H75   H  HCH2  0   0.206   -9.0216   -0.0021  -1.7000
 JTJ  H76   H  HCH2  0   0.206   -9.0218   -1.7519  -1.7036
 JTJ  H77   H  HCH2  0   0.206  -10.0588   -1.7647   0.5697
 JTJ  H78   H  HCH2  0   0.206  -10.0363   -0.0150   0.5958
 JTJ  H79   H  HCH2  0   0.206  -11.5366    0.0392  -1.4058
 JTJ  H80   H  HCH2  0   0.206  -11.5608   -1.7101  -1.4395
 JTJ  H81   H  HCH2  0   0.206  -12.6027   -1.7471   0.8319
 JTJ  H82   H  HCH2  0   0.206  -12.5588    0.0015   0.8857
 JTJ  H83   H  HCH2  0   0.206  -14.0531    0.1052  -1.1191
 JTJ  H84   H  HCH2  0   0.206  -14.0981   -1.6430  -1.1795
 JTJ  H85   H  HCH2  0   0.206  -15.1448   -1.7009   1.0903
 JTJ  H86   H  HCH2  0   0.206  -15.0839    0.0464   1.1670
 JTJ  H87   H  HCH2  0   0.206  -16.5719    0.1898  -0.8409
 JTJ  H88   H  HCH2  0   0.206  -16.6334   -1.5571  -0.9227
 JTJ  H89   H  HCH2  0   0.206  -17.6841   -1.6313   1.3459
 JTJ  H90   H  HCH2  0   0.206  -17.6113    0.1148   1.4395
 JTJ  H91   H  HCH2  0   0.206  -19.0936    0.2869  -0.5712
 JTJ  H92   H  HCH2  0   0.206  -19.1666   -1.4588  -0.6684
 JTJ  H93   H  HCH2  0   0.206  -20.2201   -1.5444   1.5999
 JTJ  H94   H  HCH2  0   0.206  -20.1408    0.2008   1.7039
 JTJ  H95   H  HCH2  0   0.206  -21.6189    0.3892  -0.3096
 JTJ  H96   H  HCH2  0   0.206  -21.6981   -1.3558  -0.4151
 JTJ  H97   H  HCH2  0   0.206  -22.7527   -1.4464   1.8540
 JTJ  H98   H  HCH2  0   0.206  -22.6721    0.2985   1.9609
 JTJ  H99   H  HCH2  0   0.206  -24.1479    0.4906  -0.0547
 JTJ  H100  H  HCH2  0   0.206  -24.2282   -1.2544  -0.1616
 JTJ  H101  H  HCH2  0   0.205  -25.2828   -1.3448   2.1092
 JTJ  H102  H  HCH2  0   0.205  -25.2048    0.4004   2.2136
 JTJ  H103  H  HCH2  0   0.210  -26.6809    0.5861   0.1996
 JTJ  H104  H  HCH2  0   0.210  -26.7575   -1.1575   0.0950
 JTJ  H105  H  HCH3  0   0.215  -27.8432   -1.2512   2.3643
 JTJ  H106  H  HCH3  0   0.216  -27.7703    0.5055   2.4652
 JTJ  H107  H  HCH3  0   0.225  -28.7844   -0.2659   1.2488
 JTJ  CBH   C  CH2   0  -0.414    9.1396   -2.9716  -1.5236

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
 JTJ  CBS  CBT   single    1.522  0.020  1.522
 JTJ  CBS  CBR   single    1.524  0.020  1.524
 JTJ  CBQ  CBR   single    1.523  0.020  1.523
 JTJ  CBQ  CBP   single    1.523  0.020  1.523
 JTJ  CBO  CBP   single    1.524  0.020  1.524
 JTJ  CBO  CBN   single    1.523  0.020  1.523
 JTJ  CBN  CBM   single    1.524  0.020  1.524
 JTJ  CBM  CBL   single    1.523  0.020  1.523
 JTJ  CBL  CBK   single    1.523  0.020  1.523
 JTJ  CBK  CBJ   single    1.523  0.020  1.523
 JTJ  CBJ  CBI   single    1.523  0.020  1.523
 JTJ  OAR  CAQ   single    1.409  0.020  1.409
 JTJ  CBI  CBH   single    1.524  0.020  1.524
 JTJ  CBH  CBG   single    1.523  0.020  1.523
 JTJ  CAQ  CBG   single    1.526  0.020  1.526
 JTJ  CAQ  CAP   single    1.544  0.020  1.544
 JTJ  CAP  OAS   single    1.408  0.020  1.408
 JTJ  CAP  CAN   single    1.542  0.020  1.542
 JTJ  CBY  CBZ   single    1.524  0.020  1.524
 JTJ  CBY  CBX   single    1.524  0.020  1.524
 JTJ  CCB  CCA   single    1.524  0.020  1.524
 JTJ  CCB  CCC   single    1.524  0.020  1.524
 JTJ  O5   C6    single    1.405  0.020  1.405
 JTJ  CCA  CBZ   single    1.524  0.020  1.524
 JTJ  O3   C5    single    1.405  0.020  1.405
 JTJ  CBW  CBX   single    1.523  0.020  1.523
 JTJ  CBW  CBV   single    1.523  0.020  1.523
 JTJ  NAO  CAN   single    1.445  0.020  1.445
 JTJ  NAO  CBE   single    1.346  0.020  1.346
 JTJ  CBA  CAX   single    1.501  0.020  1.501
 JTJ  CAN  CAM   single    1.523  0.020  1.523
 JTJ  CCS  CCR   single    1.523  0.020  1.523
 JTJ  C5   C6    single    1.524  0.020  1.524
 JTJ  C5   C4    single    1.527  0.020  1.527
 JTJ  C6   C1    single    1.533  0.020  1.533
 JTJ  O1   CAM   single    1.413  0.020  1.413
 JTJ  O1   C1    single    1.388  0.020  1.388
 JTJ  CCD  CCC   single    1.524  0.020  1.524
 JTJ  CCD  CCE   single    1.524  0.020  1.524
 JTJ  CBU  CBE   single    1.514  0.020  1.514
 JTJ  CBU  CBV   single    1.522  0.020  1.522
 JTJ  CAX  CAY   aromatic  1.390  0.020  1.390
 JTJ  CAX  CAW   aromatic  1.397  0.020  1.397
 JTJ  CAY  CAZ   aromatic  1.391  0.020  1.391
 JTJ  CBE  OBF   double    1.223  0.020  1.223
 JTJ  CCR  CCQ   single    1.524  0.020  1.524
 JTJ  C1   O2    single    1.402  0.020  1.402
 JTJ  CCE  CCF   single    1.524  0.020  1.524
 JTJ  CAW  CAV   aromatic  1.384  0.020  1.384
 JTJ  CAZ  CAU   aromatic  1.387  0.020  1.387
 JTJ  C4   O4    single    1.407  0.020  1.407
 JTJ  C4   C3    single    1.525  0.020  1.525
 JTJ  CCQ  CCP   single    1.524  0.020  1.524
 JTJ  O4   CAT   single    1.414  0.020  1.414
 JTJ  CAU  CAV   aromatic  1.395  0.020  1.395
 JTJ  CAU  CAT   single    1.501  0.020  1.501
 JTJ  C3   O2    single    1.418  0.020  1.418
 JTJ  C3   C2    single    1.513  0.020  1.513
 JTJ  CCF  CCG   single    1.524  0.020  1.524
 JTJ  CCP  CCO   single    1.524  0.020  1.524
 JTJ  CCG  CCH   single    1.524  0.020  1.524
 JTJ  C2   O6    single    1.408  0.020  1.408
 JTJ  CCO  CCN   single    1.524  0.020  1.524
 JTJ  CCH  CCI   single    1.524  0.020  1.524
 JTJ  CCM  CCN   single    1.524  0.020  1.524
 JTJ  CCM  CCL   single    1.524  0.020  1.524
 JTJ  CCJ  CCI   single    1.524  0.020  1.524
 JTJ  CCJ  CCK   single    1.524  0.020  1.524
 JTJ  CCK  CCL   single    1.524  0.020  1.524
 JTJ  C3   H1    single    0.970  0.020  1.090
 JTJ  C5   H2    single    0.970  0.020  1.090
 JTJ  C6   H3    single    0.970  0.020  1.090
 JTJ  CBT  H4    single    0.970  0.020  1.090
 JTJ  CBT  H5    single    0.970  0.020  1.090
 JTJ  CBT  H6    single    0.970  0.020  1.090
 JTJ  CBS  H7    single    0.970  0.020  1.090
 JTJ  CBS  H8    single    0.970  0.020  1.090
 JTJ  CBR  H9    single    0.970  0.020  1.090
 JTJ  CBR  H10   single    0.970  0.020  1.090
 JTJ  CBQ  H11   single    0.970  0.020  1.090
 JTJ  CBQ  H12   single    0.970  0.020  1.090
 JTJ  CBP  H13   single    0.970  0.020  1.090
 JTJ  CBP  H14   single    0.970  0.020  1.090
 JTJ  CBO  H15   single    0.970  0.020  1.090
 JTJ  CBO  H16   single    0.970  0.020  1.090
 JTJ  CBN  H17   single    0.970  0.020  1.090
 JTJ  CBN  H18   single    0.970  0.020  1.090
 JTJ  CBM  H19   single    0.970  0.020  1.090
 JTJ  CBM  H20   single    0.970  0.020  1.090
 JTJ  CBL  H21   single    0.970  0.020  1.090
 JTJ  CBL  H22   single    0.970  0.020  1.090
 JTJ  CBK  H23   single    0.970  0.020  1.090
 JTJ  CBK  H24   single    0.970  0.020  1.090
 JTJ  CBJ  H25   single    0.970  0.020  1.090
 JTJ  CBJ  H26   single    0.970  0.020  1.090
 JTJ  CBI  H27   single    0.970  0.020  1.090
 JTJ  CBI  H28   single    0.970  0.020  1.090
 JTJ  CBH  H29   single    0.970  0.020  1.090
 JTJ  CBH  H30   single    0.970  0.020  1.090
 JTJ  CBG  H31   single    0.970  0.020  1.090
 JTJ  CBG  H32   single    0.970  0.020  1.090
 JTJ  CAQ  H33   single    0.970  0.020  1.090
 JTJ  OAR  H34   single    0.850  0.020  0.980
 JTJ  CAP  H35   single    0.970  0.020  1.090
 JTJ  OAS  H36   single    0.850  0.020  0.980
 JTJ  CAN  H37   single    0.970  0.020  1.090
 JTJ  CAM  H38   single    0.970  0.020  1.090
 JTJ  CAM  H39   single    0.970  0.020  1.090
 JTJ  C1   H40   single    0.970  0.020  1.090
 JTJ  O5   H41   single    0.850  0.020  0.980
 JTJ  O3   H42   single    0.850  0.020  0.980
 JTJ  C2   H43   single    0.970  0.020  1.090
 JTJ  C2   H44   single    0.970  0.020  1.090
 JTJ  O6   H45   single    0.850  0.020  0.980
 JTJ  C4   H46   single    0.970  0.020  1.090
 JTJ  CAT  H47   single    0.970  0.020  1.090
 JTJ  CAT  H48   single    0.970  0.020  1.090
 JTJ  CAV  H49   single    0.930  0.020  1.080
 JTJ  CAW  H50   single    0.930  0.020  1.080
 JTJ  CBA  H51   single    0.970  0.020  1.090
 JTJ  CBA  H52   single    0.970  0.020  1.090
 JTJ  CBA  H53   single    0.970  0.020  1.090
 JTJ  CAY  H54   single    0.930  0.020  1.080
 JTJ  CAZ  H55   single    0.930  0.020  1.080
 JTJ  NAO  H56   single    0.860  0.020  1.020
 JTJ  CBU  H57   single    0.970  0.020  1.090
 JTJ  CBU  H58   single    0.970  0.020  1.090
 JTJ  CBV  H59   single    0.970  0.020  1.090
 JTJ  CBV  H60   single    0.970  0.020  1.090
 JTJ  CBW  H61   single    0.970  0.020  1.090
 JTJ  CBW  H62   single    0.970  0.020  1.090
 JTJ  CBX  H63   single    0.970  0.020  1.090
 JTJ  CBX  H64   single    0.970  0.020  1.090
 JTJ  CBY  H65   single    0.970  0.020  1.090
 JTJ  CBY  H66   single    0.970  0.020  1.090
 JTJ  CBZ  H67   single    0.970  0.020  1.090
 JTJ  CBZ  H68   single    0.970  0.020  1.090
 JTJ  CCA  H69   single    0.970  0.020  1.090
 JTJ  CCA  H70   single    0.970  0.020  1.090
 JTJ  CCB  H71   single    0.970  0.020  1.090
 JTJ  CCB  H72   single    0.970  0.020  1.090
 JTJ  CCC  H73   single    0.970  0.020  1.090
 JTJ  CCC  H74   single    0.970  0.020  1.090
 JTJ  CCD  H75   single    0.970  0.020  1.090
 JTJ  CCD  H76   single    0.970  0.020  1.090
 JTJ  CCE  H77   single    0.970  0.020  1.090
 JTJ  CCE  H78   single    0.970  0.020  1.090
 JTJ  CCF  H79   single    0.970  0.020  1.090
 JTJ  CCF  H80   single    0.970  0.020  1.090
 JTJ  CCG  H81   single    0.970  0.020  1.090
 JTJ  CCG  H82   single    0.970  0.020  1.090
 JTJ  CCH  H83   single    0.970  0.020  1.090
 JTJ  CCH  H84   single    0.970  0.020  1.090
 JTJ  CCI  H85   single    0.970  0.020  1.090
 JTJ  CCI  H86   single    0.970  0.020  1.090
 JTJ  CCJ  H87   single    0.970  0.020  1.090
 JTJ  CCJ  H88   single    0.970  0.020  1.090
 JTJ  CCK  H89   single    0.970  0.020  1.090
 JTJ  CCK  H90   single    0.970  0.020  1.090
 JTJ  CCL  H91   single    0.970  0.020  1.090
 JTJ  CCL  H92   single    0.970  0.020  1.090
 JTJ  CCM  H93   single    0.970  0.020  1.090
 JTJ  CCM  H94   single    0.970  0.020  1.090
 JTJ  CCN  H95   single    0.970  0.020  1.090
 JTJ  CCN  H96   single    0.970  0.020  1.090
 JTJ  CCO  H97   single    0.970  0.020  1.090
 JTJ  CCO  H98   single    0.970  0.020  1.090
 JTJ  CCP  H99   single    0.970  0.020  1.090
 JTJ  CCP  H100  single    0.970  0.020  1.090
 JTJ  CCQ  H101  single    0.970  0.020  1.090
 JTJ  CCQ  H102  single    0.970  0.020  1.090
 JTJ  CCR  H103  single    0.970  0.020  1.090
 JTJ  CCR  H104  single    0.970  0.020  1.090
 JTJ  CCS  H105  single    0.970  0.020  1.090
 JTJ  CCS  H106  single    0.970  0.020  1.090
 JTJ  CCS  H107  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
 JTJ  C1    O1   CAM   115.34  3.000
 JTJ  H1    C3   C4    107.15  3.000
 JTJ  H1    C3   C2    107.44  3.000
 JTJ  C4    C3   C2    112.48  3.000
 JTJ  H1    C3   O2    110.40  3.000
 JTJ  C2    C3   O2    108.16  3.000
 JTJ  C4    C3   O2    111.16  3.000
 JTJ  CAT   O4   C4    116.96  3.000
 JTJ  H2    C5   C4    107.05  3.000
 JTJ  H2    C5   O3    110.36  3.000
 JTJ  C4    C5   O3    109.28  3.000
 JTJ  H2    C5   C6    108.63  3.000
 JTJ  C4    C5   C6    109.38  3.000
 JTJ  O3    C5   C6    112.01  3.000
 JTJ  H3    C6   O5    110.91  3.000
 JTJ  H3    C6   C1    107.08  3.000
 JTJ  O5    C6   C1    112.28  3.000
 JTJ  H3    C6   C5    108.16  3.000
 JTJ  C1    C6   C5    110.12  3.000
 JTJ  O5    C6   C5    108.22  3.000
 JTJ  H6    CBT  H5    107.61  3.000
 JTJ  H6    CBT  H4    107.48  3.000
 JTJ  H5    CBT  H4    107.60  3.000
 JTJ  H6    CBT  CBS   111.16  3.000
 JTJ  H5    CBT  CBS   111.70  3.000
 JTJ  H4    CBT  CBS   111.09  3.000
 JTJ  H8    CBS  H7    106.01  3.000
 JTJ  H8    CBS  CBR   109.31  3.000
 JTJ  H7    CBS  CBR   109.29  3.000
 JTJ  H8    CBS  CBT   109.57  3.000
 JTJ  H7    CBS  CBT   109.60  3.000
 JTJ  CBR   CBS  CBT   112.83  3.000
 JTJ  H10   CBR  H9    105.95  3.000
 JTJ  H10   CBR  CBQ   109.38  3.000
 JTJ  H9    CBR  CBQ   109.32  3.000
 JTJ  H10   CBR  CBS   109.29  3.000
 JTJ  H9    CBR  CBS   109.29  3.000
 JTJ  CBQ   CBR  CBS   113.35  3.000
 JTJ  H12   CBQ  H11   105.96  3.000
 JTJ  H12   CBQ  CBP   109.32  3.000
 JTJ  H11   CBQ  CBP   109.35  3.000
 JTJ  H12   CBQ  CBR   109.29  3.000
 JTJ  H11   CBQ  CBR   109.29  3.000
 JTJ  CBP   CBQ  CBR   113.35  3.000
 JTJ  H14   CBP  H13   105.98  3.000
 JTJ  H14   CBP  CBO   109.34  3.000
 JTJ  H13   CBP  CBO   109.31  3.000
 JTJ  H14   CBP  CBQ   109.39  3.000
 JTJ  H13   CBP  CBQ   109.36  3.000
 JTJ  CBO   CBP  CBQ   113.21  3.000
 JTJ  H16   CBO  H15   105.95  3.000
 JTJ  H16   CBO  CBN   109.31  3.000
 JTJ  H15   CBO  CBN   109.33  3.000
 JTJ  H16   CBO  CBP   109.28  3.000
 JTJ  H15   CBO  CBP   109.26  3.000
 JTJ  CBN   CBO  CBP   113.44  3.000
 JTJ  H18   CBN  H17   105.99  3.000
 JTJ  H18   CBN  CBM   109.36  3.000
 JTJ  H17   CBN  CBM   109.33  3.000
 JTJ  H18   CBN  CBO   109.40  3.000
 JTJ  H17   CBN  CBO   109.38  3.000
 JTJ  CBM   CBN  CBO   113.12  3.000
 JTJ  H20   CBM  H19   105.93  3.000
 JTJ  H20   CBM  CBL   109.29  3.000
 JTJ  H19   CBM  CBL   109.31  3.000
 JTJ  H20   CBM  CBN   109.26  3.000
 JTJ  H19   CBM  CBN   109.24  3.000
 JTJ  CBL   CBM  CBN   113.53  3.000
 JTJ  H22   CBL  H21   106.01  3.000
 JTJ  H22   CBL  CBK   109.39  3.000
 JTJ  H21   CBL  CBK   109.36  3.000
 JTJ  H22   CBL  CBM   109.42  3.000
 JTJ  H21   CBL  CBM   109.41  3.000
 JTJ  CBK   CBL  CBM   113.02  3.000
 JTJ  H24   CBK  H23   105.92  3.000
 JTJ  H24   CBK  CBJ   109.25  3.000
 JTJ  H23   CBK  CBJ   109.28  3.000
 JTJ  H24   CBK  CBL   109.23  3.000
 JTJ  H23   CBK  CBL   109.22  3.000
 JTJ  CBJ   CBK  CBL   113.65  3.000
 JTJ  H26   CBJ  H25   106.04  3.000
 JTJ  H26   CBJ  CBI   109.44  3.000
 JTJ  H25   CBJ  CBI   109.40  3.000
 JTJ  H26   CBJ  CBK   109.45  3.000
 JTJ  H25   CBJ  CBK   109.44  3.000
 JTJ  CBI   CBJ  CBK   112.85  3.000
 JTJ  H28   CBI  H27   105.89  3.000
 JTJ  H28   CBI  CBH   109.29  3.000
 JTJ  H27   CBI  CBH   109.24  3.000
 JTJ  H28   CBI  CBJ   109.21  3.000
 JTJ  H27   CBI  CBJ   109.19  3.000
 JTJ  CBH   CBI  CBJ   113.72  3.000
 JTJ  H32   CBG  H31   105.97  3.000
 JTJ  H32   CBG  CAQ   108.90  3.000
 JTJ  H31   CBG  CAQ   108.71  3.000
 JTJ  H32   CBG  CBH   109.13  3.000
 JTJ  H31   CBG  CBH   109.51  3.000
 JTJ  CAQ   CBG  CBH   114.29  3.000
 JTJ  H33   CAQ  CAP   106.94  3.000
 JTJ  H33   CAQ  OAR   104.69  3.000
 JTJ  CAP   CAQ  OAR   113.66  3.000
 JTJ  H33   CAQ  CBG   108.80  3.000
 JTJ  CAP   CAQ  CBG   110.62  3.000
 JTJ  OAR   CAQ  CBG   111.75  3.000
 JTJ  H34   OAR  CAQ   108.67  3.000
 JTJ  H35   CAP  CAN   107.97  3.000
 JTJ  H35   CAP  OAS   105.36  3.000
 JTJ  CAN   CAP  OAS   111.58  3.000
 JTJ  H35   CAP  CAQ   108.87  3.000
 JTJ  CAN   CAP  CAQ   113.52  3.000
 JTJ  OAS   CAP  CAQ   109.17  3.000
 JTJ  H36   OAS  CAP   108.68  3.000
 JTJ  H37   CAN  NAO   107.78  3.000
 JTJ  H37   CAN  CAM   107.01  3.000
 JTJ  NAO   CAN  CAM   109.16  3.000
 JTJ  H37   CAN  CAP   109.47  3.000
 JTJ  CAM   CAN  CAP   113.07  3.000
 JTJ  NAO   CAN  CAP   110.18  3.000
 JTJ  H39   CAM  H38   107.55  3.000
 JTJ  H39   CAM  CAN   111.28  3.000
 JTJ  H38   CAM  CAN   107.71  3.000
 JTJ  H39   CAM  O1    110.66  3.000
 JTJ  H38   CAM  O1    111.16  3.000
 JTJ  CAN   CAM  O1    108.46  3.000
 JTJ  H40   C1   O2    104.94  3.000
 JTJ  H40   C1   C6    109.95  3.000
 JTJ  O2    C1   C6    110.28  3.000
 JTJ  H40   C1   O1    110.85  3.000
 JTJ  O2    C1   O1    112.38  3.000
 JTJ  C6    C1   O1    108.41  3.000
 JTJ  H41   O5   C6    108.88  3.000
 JTJ  H42   O3   C5    107.95  3.000
 JTJ  C1    O2   C3    114.76  3.000
 JTJ  H44   C2   H43   107.23  3.000
 JTJ  H44   C2   O6    111.78  3.000
 JTJ  H43   C2   O6    111.61  3.000
 JTJ  H44   C2   C3    110.02  3.000
 JTJ  H43   C2   C3    107.73  3.000
 JTJ  O6    C2   C3    108.40  3.000
 JTJ  H45   O6   C2    108.09  3.000
 JTJ  H46   C4   C5    108.77  3.000
 JTJ  H46   C4   O4    110.44  3.000
 JTJ  C5    C4   O4    112.85  3.000
 JTJ  H46   C4   C3    108.05  3.000
 JTJ  O4    C4   C3    108.12  3.000
 JTJ  C5    C4   C3    108.48  3.000
 JTJ  H48   CAT  H47   107.04  3.000
 JTJ  H48   CAT  CAU   110.08  3.000
 JTJ  H47   CAT  CAU   109.82  3.000
 JTJ  H48   CAT  O4    111.38  3.000
 JTJ  H47   CAT  O4    110.15  3.000
 JTJ  CAU   CAT  O4    108.38  3.000
 JTJ  CAZ   CAU  CAV   118.24  3.000
 JTJ  CAV   CAU  CAT   120.47  3.000
 JTJ  CAZ   CAU  CAT   121.28  3.000
 JTJ  H49   CAV  CAW   119.30  3.000
 JTJ  H49   CAV  CAU   119.85  3.000
 JTJ  CAW   CAV  CAU   120.84  3.000
 JTJ  H50   CAW  CAX   119.53  3.000
 JTJ  H50   CAW  CAV   119.40  3.000
 JTJ  CAX   CAW  CAV   121.07  3.000
 JTJ  CAY   CAX  CBA   121.45  3.000
 JTJ  CAY   CAX  CAW   117.93  3.000
 JTJ  CBA   CAX  CAW   120.61  3.000
 JTJ  H53   CBA  H52   107.84  3.000
 JTJ  H53   CBA  H51   107.80  3.000
 JTJ  H52   CBA  H51   106.92  3.000
 JTJ  H53   CBA  CAX   111.51  3.000
 JTJ  H52   CBA  CAX   111.26  3.000
 JTJ  H51   CBA  CAX   111.30  3.000
 JTJ  H54   CAY  CAZ   119.38  3.000
 JTJ  H54   CAY  CAX   119.62  3.000
 JTJ  CAZ   CAY  CAX   121.00  3.000
 JTJ  H55   CAZ  CAY   119.37  3.000
 JTJ  H55   CAZ  CAU   119.72  3.000
 JTJ  CAY   CAZ  CAU   120.91  3.000
 JTJ  H56   NAO  CBE   118.07  3.000
 JTJ  H56   NAO  CAN   116.78  3.000
 JTJ  CBE   NAO  CAN   124.53  3.000
 JTJ  CBU   CBE  OBF   122.51  3.000
 JTJ  OBF   CBE  NAO   123.02  3.000
 JTJ  CBU   CBE  NAO   114.46  3.000
 JTJ  H58   CBU  H57   105.98  3.000
 JTJ  H58   CBU  CBV   109.53  3.000
 JTJ  H57   CBU  CBV   110.17  3.000
 JTJ  H58   CBU  CBE   109.20  3.000
 JTJ  H57   CBU  CBE   108.14  3.000
 JTJ  CBV   CBU  CBE   113.54  3.000
 JTJ  H60   CBV  H59   106.38  3.000
 JTJ  H60   CBV  CBW   109.75  3.000
 JTJ  H59   CBV  CBW   108.89  3.000
 JTJ  H60   CBV  CBU   110.16  3.000
 JTJ  H59   CBV  CBU   109.58  3.000
 JTJ  CBW   CBV  CBU   111.92  3.000
 JTJ  H62   CBW  H61   106.06  3.000
 JTJ  H62   CBW  CBX   109.29  3.000
 JTJ  H61   CBW  CBX   109.49  3.000
 JTJ  H62   CBW  CBV   108.82  3.000
 JTJ  H61   CBW  CBV   109.97  3.000
 JTJ  CBX   CBW  CBV   112.98  3.000
 JTJ  H64   CBX  H63   105.98  3.000
 JTJ  H64   CBX  CBY   109.44  3.000
 JTJ  H63   CBX  CBY   109.20  3.000
 JTJ  H64   CBX  CBW   109.51  3.000
 JTJ  H63   CBX  CBW   109.22  3.000
 JTJ  CBY   CBX  CBW   113.24  3.000
 JTJ  H66   CBY  H65   105.98  3.000
 JTJ  H66   CBY  CBZ   109.31  3.000
 JTJ  H65   CBY  CBZ   109.45  3.000
 JTJ  H66   CBY  CBX   109.22  3.000
 JTJ  H65   CBY  CBX   109.40  3.000
 JTJ  CBZ   CBY  CBX   113.23  3.000
 JTJ  H68   CBZ  H67   105.95  3.000
 JTJ  H68   CBZ  CCA   109.35  3.000
 JTJ  H67   CBZ  CCA   109.24  3.000
 JTJ  H68   CBZ  CBY   109.44  3.000
 JTJ  H67   CBZ  CBY   109.27  3.000
 JTJ  CCA   CBZ  CBY   113.32  3.000
 JTJ  H70   CCA  H69   105.96  3.000
 JTJ  H70   CCA  CCB   109.30  3.000
 JTJ  H69   CCA  CCB   109.45  3.000
 JTJ  H70   CCA  CBZ   109.27  3.000
 JTJ  H69   CCA  CBZ   109.36  3.000
 JTJ  CCB   CCA  CBZ   113.23  3.000
 JTJ  H72   CCB  H71   105.94  3.000
 JTJ  H72   CCB  CCC   109.34  3.000
 JTJ  H71   CCB  CCC   109.25  3.000
 JTJ  H72   CCB  CCA   109.43  3.000
 JTJ  H71   CCB  CCA   109.27  3.000
 JTJ  CCC   CCB  CCA   113.34  3.000
 JTJ  H74   CCC  H73   105.96  3.000
 JTJ  H74   CCC  CCD   109.30  3.000
 JTJ  H73   CCC  CCD   109.46  3.000
 JTJ  H74   CCC  CCB   109.28  3.000
 JTJ  H73   CCC  CCB   109.36  3.000
 JTJ  CCD   CCC  CCB   113.23  3.000
 JTJ  H76   CCD  H75   105.94  3.000
 JTJ  H76   CCD  CCE   109.33  3.000
 JTJ  H75   CCD  CCE   109.25  3.000
 JTJ  H76   CCD  CCC   109.43  3.000
 JTJ  H75   CCD  CCC   109.27  3.000
 JTJ  CCE   CCD  CCC   113.35  3.000
 JTJ  H78   CCE  H77   105.96  3.000
 JTJ  H78   CCE  CCF   109.31  3.000
 JTJ  H77   CCE  CCF   109.46  3.000
 JTJ  H78   CCE  CCD   109.28  3.000
 JTJ  H77   CCE  CCD   109.36  3.000
 JTJ  CCF   CCE  CCD   113.21  3.000
 JTJ  H80   CCF  H79   105.95  3.000
 JTJ  H80   CCF  CCG   109.31  3.000
 JTJ  H79   CCF  CCG   109.26  3.000
 JTJ  H80   CCF  CCE   109.41  3.000
 JTJ  H79   CCF  CCE   109.28  3.000
 JTJ  CCG   CCF  CCE   113.36  3.000
 JTJ  H82   CCG  H81   105.96  3.000
 JTJ  H82   CCG  CCH   109.33  3.000
 JTJ  H81   CCG  CCH   109.45  3.000
 JTJ  H82   CCG  CCF   109.28  3.000
 JTJ  H81   CCG  CCF   109.36  3.000
 JTJ  CCH   CCG  CCF   113.21  3.000
 JTJ  H84   CCH  H83   105.95  3.000
 JTJ  H84   CCH  CCI   109.30  3.000
 JTJ  H83   CCH  CCI   109.27  3.000
 JTJ  H84   CCH  CCG   109.39  3.000
 JTJ  H83   CCH  CCG   109.29  3.000
 JTJ  CCI   CCH  CCG   113.36  3.000
 JTJ  H86   CCI  H85   105.97  3.000
 JTJ  H86   CCI  CCJ   109.34  3.000
 JTJ  H85   CCI  CCJ   109.43  3.000
 JTJ  H86   CCI  CCH   109.28  3.000
 JTJ  H85   CCI  CCH   109.36  3.000
 JTJ  CCJ   CCI  CCH   113.21  3.000
 JTJ  H88   CCJ  H87   105.95  3.000
 JTJ  H88   CCJ  CCK   109.29  3.000
 JTJ  H87   CCJ  CCK   109.28  3.000
 JTJ  H88   CCJ  CCI   109.38  3.000
 JTJ  H87   CCJ  CCI   109.31  3.000
 JTJ  CCK   CCJ  CCI   113.35  3.000
 JTJ  H90   CCK  H89   105.97  3.000
 JTJ  H90   CCK  CCL   109.35  3.000
 JTJ  H89   CCK  CCL   109.41  3.000
 JTJ  H90   CCK  CCJ   109.29  3.000
 JTJ  H89   CCK  CCJ   109.35  3.000
 JTJ  CCL   CCK  CCJ   113.22  3.000
 JTJ  H92   CCL  H91   105.96  3.000
 JTJ  H92   CCL  CCM   109.29  3.000
 JTJ  H91   CCL  CCM   109.30  3.000
 JTJ  H92   CCL  CCK   109.37  3.000
 JTJ  H91   CCL  CCK   109.33  3.000
 JTJ  CCM   CCL  CCK   113.34  3.000
 JTJ  H94   CCM  H93   105.97  3.000
 JTJ  H94   CCM  CCN   109.36  3.000
 JTJ  H93   CCM  CCN   109.39  3.000
 JTJ  H94   CCM  CCL   109.29  3.000
 JTJ  H93   CCM  CCL   109.34  3.000
 JTJ  CCN   CCM  CCL   113.23  3.000
 JTJ  H96   CCN  H95   105.96  3.000
 JTJ  H96   CCN  CCO   109.28  3.000
 JTJ  H95   CCN  CCO   109.31  3.000
 JTJ  H96   CCN  CCM   109.36  3.000
 JTJ  H95   CCN  CCM   109.35  3.000
 JTJ  CCO   CCN  CCM   113.32  3.000
 JTJ  H98   CCO  H97   105.97  3.000
 JTJ  H98   CCO  CCP   109.37  3.000
 JTJ  H97   CCO  CCP   109.37  3.000
 JTJ  H98   CCO  CCN   109.29  3.000
 JTJ  H97   CCO  CCN   109.33  3.000
 JTJ  CCP   CCO  CCN   113.26  3.000
 JTJ  H100  CCP  H99   105.96  3.000
 JTJ  H100  CCP  CCQ   109.29  3.000
 JTJ  H99   CCP  CCQ   109.33  3.000
 JTJ  H100  CCP  CCO   109.34  3.000
 JTJ  H99   CCP  CCO   109.37  3.000
 JTJ  CCQ   CCP  CCO   113.29  3.000
 JTJ  H102  CCQ  H101  105.95  3.000
 JTJ  H102  CCQ  CCR   109.30  3.000
 JTJ  H101  CCQ  CCR   109.29  3.000
 JTJ  H102  CCQ  CCP   109.33  3.000
 JTJ  H101  CCQ  CCP   109.35  3.000
 JTJ  CCR   CCQ  CCP   113.35  3.000
 JTJ  H104  CCR  H103  105.99  3.000
 JTJ  H104  CCR  CCS   109.62  3.000
 JTJ  H103  CCR  CCS   109.64  3.000
 JTJ  H104  CCR  CCQ   109.26  3.000
 JTJ  H103  CCR  CCQ   109.31  3.000
 JTJ  CCS   CCR  CCQ   112.79  3.000
 JTJ  H107  CCS  H106  107.66  3.000
 JTJ  H107  CCS  H105  107.59  3.000
 JTJ  H106  CCS  H105  107.55  3.000
 JTJ  H107  CCS  CCR   111.71  3.000
 JTJ  H106  CCS  CCR   111.07  3.000
 JTJ  H105  CCS  CCR   111.07  3.000
 JTJ  H30   CBH  H29   106.27  3.000
 JTJ  H30   CBH  CBG   110.08  3.000
 JTJ  H29   CBH  CBG   109.38  3.000
 JTJ  H30   CBH  CBI   109.42  3.000
 JTJ  H29   CBH  CBI   109.41  3.000
 JTJ  CBG   CBH  CBI   112.09  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
 JTJ  CONST_01  CAX   CAY  CAZ  CAU     0.00   0.0  0
 JTJ  CONST_02  CAX   CAW  CAV  CAU     0.00   0.0  0
 JTJ  CONST_03  CAY   CAX  CAW  CAV     0.00   0.0  0
 JTJ  CONST_04  CAY   CAZ  CAU  CAV     0.00   0.0  0
 JTJ  CONST_05  CAZ   CAY  CAX  CAW     0.00   0.0  0
 JTJ  CONST_06  CAZ   CAU  CAV  CAW     0.00   0.0  0
 JTJ  CONST_07  CAY   CAZ  CAU  CAT   180.00   0.0  0
 JTJ  CONST_08  CAW   CAV  CAU  CAT   180.00   0.0  0
 JTJ  CONST_09  CBA   CAX  CAW  CAV   180.00   0.0  0
 JTJ  CONST_10  CAZ   CAY  CAX  CBA   180.00   0.0  0
 JTJ  CONST_11  H54   CAY  CAZ  CAU   180.00   0.0  0
 JTJ  CONST_12  H50   CAW  CAV  CAU   180.00   0.0  0
 JTJ  CONST_13  H55   CAZ  CAU  CAV   180.00   0.0  0
 JTJ  CONST_14  H49   CAV  CAW  CAX   180.00   0.0  0
 JTJ  CONST_15  CBU   CBE  NAO  CAN   180.00   0.0  0
 JTJ  CONST_16  OBF   CBE  NAO  CAN     0.00   0.0  0
 JTJ  CONST_17  H56   NAO  CBE  OBF   180.00   0.0  0
 JTJ  Var_01    CAZ   CAU  CAT  O4   -113.40  30.0  2
 JTJ  Var_02    CAU   CAT  O4   C4   -150.88  30.0  3
 JTJ  Var_03    H51   CBA  CAX  CAW   -60.60  30.0  2
 JTJ  Var_04    H38   CAM  O1   C1    -40.14  30.0  3
 JTJ  Var_05    CBQ   CBR  CBS  CBT   180.00  30.0  3
 JTJ  Var_06    CBP   CBQ  CBR  CBS   179.73  30.0  1
 JTJ  Var_07    CBO   CBP  CBQ  CBR  -179.96  30.0  3
 JTJ  Var_08    CBN   CBO  CBP  CBQ   179.81  30.0  1
 JTJ  Var_09    CBM   CBN  CBO  CBP  -179.97  30.0  3
 JTJ  Var_10    CBL   CBM  CBN  CBO   179.84  30.0  3
 JTJ  Var_11    CBK   CBL  CBM  CBN  -179.96  30.0  3
 JTJ  Var_12    CBJ   CBK  CBL  CBM   179.83  30.0  3
 JTJ  Var_13    CBI   CBJ  CBK  CBL  -179.88  30.0  3
 JTJ  Var_14    CBH   CBI  CBJ  CBK   179.94  30.0  3
 JTJ  Var_15    CBG   CBH  CBI  CBJ  -179.62  30.0  3
 JTJ  Var_16    CAQ   CBG  CBH  CBI   179.39  30.0  3
 JTJ  Var_17    CBV   CBU  CBE  NAO   157.80  30.0  2
 JTJ  Var_18    CBW   CBV  CBU  CBE  -166.75  30.0  3
 JTJ  Var_19    CBX   CBW  CBV  CBU   179.93  30.0  1
 JTJ  Var_20    CBY   CBX  CBW  CBV  -177.85  30.0  3
 JTJ  Var_21    CBZ   CBY  CBX  CBW   179.06  30.0  1
 JTJ  Var_22    CCA   CBZ  CBY  CBX  -179.66  30.0  3
 JTJ  Var_23    CCB   CCA  CBZ  CBY   178.84  30.0  1
 JTJ  Var_24    CCC   CCB  CCA  CBZ  -179.97  30.0  1
 JTJ  Var_25    CCD   CCC  CCB  CCA   178.74  30.0  3
 JTJ  Var_26    CCE   CCD  CCC  CCB  -179.97  30.0  1
 JTJ  Var_27    CCF   CCE  CCD  CCC   178.74  30.0  3
 JTJ  Var_28    CCG   CCF  CCE  CCD   179.96  30.0  3
 JTJ  Var_29    CCH   CCG  CCF  CCE   178.88  30.0  3
 JTJ  Var_30    CCI   CCH  CCG  CCF   179.95  30.0  3
 JTJ  Var_31    CCJ   CCI  CCH  CCG   179.11  30.0  3
 JTJ  Var_32    CCK   CCJ  CCI  CCH   179.96  30.0  1
 JTJ  Var_33    CCL   CCK  CCJ  CCI   179.36  30.0  3
 JTJ  Var_34    CCM   CCL  CCK  CCJ   179.95  30.0  3
 JTJ  Var_35    CCN   CCM  CCL  CCK   179.64  30.0  1
 JTJ  Var_36    CCO   CCN  CCM  CCL   179.98  30.0  3
 JTJ  Var_37    CCP   CCO  CCN  CCM   179.92  30.0  1
 JTJ  Var_38    CCQ   CCP  CCO  CCN   179.99  30.0  1
 JTJ  Var_39    CCR   CCQ  CCP  CCO  -179.86  30.0  1
 JTJ  Var_40    CCS   CCR  CCQ  CCP   179.96  30.0  1
 JTJ  Var_41    H4    CBT  CBS  CBR    59.33  30.0  3
 JTJ  Var_42    H105  CCS  CCR  CCQ   -59.59  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JTJ  chir_01  C3   C4   O2   C2   positiv
 JTJ  chir_02  C5   O3   C4   C6   negativ
 JTJ  chir_03  C6   O5   C5   C1   positiv
 JTJ  chir_04  CAQ  OAR  CBG  CAP  positiv
 JTJ  chir_05  CAP  OAS  CAQ  CAN  positiv
 JTJ  chir_06  CAN  NAO  CAP  CAM  positiv
 JTJ  chir_07  C1   O1   O2   C6   negativ
 JTJ  chir_08  C4   O4   C3   C5   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
 JTJ  plan-1  CAT  0.020
 JTJ  plan-1  CAU  0.020
 JTJ  plan-1  CAV  0.020
 JTJ  plan-1  CAW  0.020
 JTJ  plan-1  CAX  0.020
 JTJ  plan-1  CBA  0.020
 JTJ  plan-1  CAY  0.020
 JTJ  plan-1  CAZ  0.020
 JTJ  plan-1  H49  0.020
 JTJ  plan-1  H50  0.020
 JTJ  plan-1  H54  0.020
 JTJ  plan-1  H55  0.020
 JTJ  plan-2  CAN  0.020
 JTJ  plan-2  NAO  0.020
 JTJ  plan-2  CBE  0.020
 JTJ  plan-2  OBF  0.020
 JTJ  plan-2  CBU  0.020
 JTJ  plan-2  H56  0.020

