# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 12:31:34 2020
#   Inital geometry file: a 348 line input string
#   Ligand name: N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-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](OCC2CC2)[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
 JTD  JTD  N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide  ligand  169  64  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JTD
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
 JTD  C1    C  CH1   0   0.255    5.2671  -5.5560   0.7270
 JTD  C2    C  CH2   0  -0.161    1.8127  -4.5550   0.0127
 JTD  C3    C  CH1   0  -0.011    3.3112  -4.5809  -0.1928
 JTD  C4    C  CH1   0  -0.006    3.6895  -4.9748  -1.6184
 JTD  C5    C  CH1   0   0.043    5.2121  -5.0317  -1.7218
 JTD  C6    C  CH1   0  -0.025    5.7517  -5.9856  -0.6619
 JTD  CBT   C  CH3   0  -0.663   17.8506  13.3125  -2.5079
 JTD  CBS   C  CH2   0  -0.418   17.8242  11.8165  -2.2265
 JTD  CBR   C  CH2   0  -0.406   16.4511  11.3201  -1.7911
 JTD  CBQ   C  CH2   0  -0.411   16.4085   9.8235  -1.5079
 JTD  CBP   C  CH2   0  -0.411   15.0315   9.3357  -1.0758
 JTD  CBO   C  CH2   0  -0.412   14.9740   7.8379  -0.8017
 JTD  CBN   C  CH2   0  -0.411   13.5887   7.3624  -0.3826
 JTD  CBM   C  CH2   0  -0.412   13.5079   5.8630  -0.1247
 JTD  CBL   C  CH2   0  -0.411   12.1087   5.4038   0.2663
 JTD  CBK   C  CH2   0  -0.412   11.9978   3.9029   0.5014
 JTD  CBJ   C  CH2   0  -0.412   10.5781   3.4605   0.8352
 JTD  CBI   C  CH2   0  -0.413   10.4374   1.9593   1.0488
 JTD  CBG   C  CH2   0  -0.451    8.8542   0.0261   1.4931
 JTD  CAQ   C  CH1   0  -0.003    7.4050  -0.4336   1.6289
 JTD  OAR   O  OH1   0  -0.664    6.6466  -0.0540   0.4907
 JTD  CAP   C  CH1   0   0.031    7.2860  -1.9585   1.8410
 JTD  OAS   O  OH1   0  -0.658    8.3010  -2.4815   2.6663
 JTD  CAN   C  CH1   0  -0.154    5.9223  -2.4013   2.4110
 JTD  O1    O  O2    0  -0.494    5.8648  -4.3411   1.0323
 JTD  O5    O  OH1   0  -0.672    7.1557  -6.0001  -0.7533
 JTD  O3    O  OH1   0  -0.669    5.5752  -5.4337  -3.0181
 JTD  O2    O  O2    0  -0.501    3.8679  -5.4851   0.7493
 JTD  O6    O  OH1   0  -0.655    1.5442  -4.0187   1.2869
 JTD  O4    O  O2    0  -0.499    3.1059  -6.2180  -1.9243
 JTD  CAT   C  CH2   0  -0.133    2.5733  -6.3363  -3.2270
 JTD  CAU   C  CH1   0  -0.291    1.8884  -7.6622  -3.3442
 JTD  CAV   C  CH2   0  -0.479    2.7042  -8.8873  -3.6167
 JTD  CAW   C  CH2   0  -0.496    1.8203  -8.3222  -4.6867
 JTD  NAO   N  NH1   0  -0.643    4.8107  -1.7564   1.7505
 JTD  CBE   C  C     0   0.578    3.6403  -1.4933   2.3609
 JTD  OBF   O  O     0  -0.507    3.4322  -1.7697   3.5344
 JTD  CBU   C  CH2   0  -0.585    2.6085  -0.8234   1.4762
 JTD  CBV   C  CH2   0  -0.408    1.2628  -0.6188   2.1506
 JTD  CBW   C  CH2   0  -0.417    0.1858  -0.1644   1.1732
 JTD  CBX   C  CH2   0  -0.411   -1.1663   0.0305   1.8479
 JTD  CBY   C  CH2   0  -0.412   -2.3015   0.3301   0.8776
 JTD  CBZ   C  CH2   0  -0.412   -3.6469   0.5018   1.5734
 JTD  CCA   C  CH2   0  -0.412   -4.8199   0.6196   0.6085
 JTD  CCB   C  CH2   0  -0.412   -6.1621   0.7809   1.3116
 JTD  CCC   C  CH2   0  -0.412   -7.3440   0.8262   0.3510
 JTD  CCD   C  CH2   0  -0.412   -8.6867   0.9779   1.0549
 JTD  CCE   C  CH2   0  -0.412   -9.8705   0.9982   0.0956
 JTD  CCF   C  CH2   0  -0.412  -11.2137   1.1430   0.7999
 JTD  CCG   C  CH2   0  -0.412  -12.3982   1.1549  -0.1587
 JTD  CCH   C  CH2   0  -0.412  -13.7416   1.2951   0.5463
 JTD  CCI   C  CH2   0  -0.412  -14.9266   1.3047  -0.4116
 JTD  CCJ   C  CH2   0  -0.412  -16.2699   1.4407   0.2945
 JTD  CCK   C  CH2   0  -0.412  -17.4555   1.4498  -0.6627
 JTD  CCL   C  CH2   0  -0.412  -18.7986   1.5821   0.0443
 JTD  CCM   C  CH2   0  -0.412  -19.9847   1.5916  -0.9124
 JTD  CCN   C  CH2   0  -0.412  -21.3279   1.7179  -0.2045
 JTD  CCO   C  CH2   0  -0.411  -22.5140   1.7281  -1.1610
 JTD  CCP   C  CH2   0  -0.411  -23.8578   1.8483  -0.4530
 JTD  CCQ   C  CH2   0  -0.406  -25.0431   1.8595  -1.4104
 JTD  CCR   C  CH2   0  -0.419  -26.3891   1.9733  -0.7050
 JTD  CCS   C  CH3   0  -0.662  -27.5635   1.9826  -1.6742
 JTD  H1    H  HCH1  0   0.227    5.5249  -6.3210   1.4733
 JTD  H2    H  HCH2  0   0.198    1.3762  -3.9409  -0.7862
 JTD  H3    H  HCH2  0   0.204    1.4032  -5.5660  -0.0972
 JTD  H4    H  HCH1  0   0.231    3.6934  -3.5677  -0.0149
 JTD  H5    H  HCH1  0   0.239    3.3160  -4.1903  -2.2928
 JTD  H6    H  HCH1  0   0.210    5.5906  -4.0194  -1.5134
 JTD  H7    H  HCH1  0   0.232    5.3362  -6.9820  -0.8590
 JTD  H8    H  HCH3  0   0.215   17.5692  13.8848  -1.6216
 JTD  H9    H  HCH3  0   0.226   18.8423  13.6468  -2.8149
 JTD  H10   H  HCH3  0   0.215   17.1514  13.5779  -3.3033
 JTD  H11   H  HCH2  0   0.210   18.1401  11.2681  -3.1193
 JTD  H12   H  HCH2  0   0.209   18.5576  11.5778  -1.4499
 JTD  H13   H  HCH2  0   0.205   16.1355  11.8687  -0.8965
 JTD  H14   H  HCH2  0   0.205   15.7162  11.5620  -2.5671
 JTD  H15   H  HCH2  0   0.206   16.7232   9.2750  -2.4027
 JTD  H16   H  HCH2  0   0.206   17.1416   9.5799  -0.7308
 JTD  H17   H  HCH2  0   0.206   14.7192   9.8815  -0.1785
 JTD  H18   H  HCH2  0   0.205   14.2993   9.5876  -1.8512
 JTD  H19   H  HCH2  0   0.206   15.2887   7.2920  -1.6982
 JTD  H20   H  HCH2  0   0.206   15.6998   7.5818  -0.0218
 JTD  H21   H  HCH2  0   0.206   13.2771   7.9036   0.5178
 JTD  H22   H  HCH2  0   0.205   12.8651   7.6320  -1.1603
 JTD  H23   H  HCH2  0   0.206   13.8283   5.3219  -1.0220
 JTD  H24   H  HCH2  0   0.206   14.2179   5.5885   0.6633
 JTD  H25   H  HCH2  0   0.207   11.7909   5.9381   1.1686
 JTD  H26   H  HCH2  0   0.205   11.4033   5.6963  -0.5197
 JTD  H27   H  HCH2  0   0.206   12.3403   3.3681  -0.3916
 JTD  H28   H  HCH2  0   0.206   12.6755   3.6067   1.3097
 JTD  H29   H  HCH2  0   0.207   10.2335   3.9907   1.7299
 JTD  H30   H  HCH2  0   0.205    9.9088   3.7720   0.0252
 JTD  H31   H  HCH2  0   0.207   10.8316   1.4286   0.1747
 JTD  H32   H  HCH2  0   0.208   11.0575   1.6481   1.8966
 JTD  H33   H  HCH2  0   0.211    8.5910   2.0589   2.1513
 JTD  H34   H  HCH2  0   0.212    8.3917   1.8489   0.4253
 JTD  H35   H  HCH2  0   0.214    9.3232  -0.5116   0.6580
 JTD  H36   H  HCH2  0   0.230    9.4141  -0.2585   2.3854
 JTD  H37   H  HCH1  0   0.227    6.9465   0.0910   2.4765
 JTD  H38   H  HOH1  0   0.446    7.1264  -0.3400  -0.2950
 JTD  H39   H  HCH1  0   0.235    7.4469  -2.4245   0.8625
 JTD  H40   H  HOH1  0   0.446    8.1950  -2.1234   3.5549
 JTD  H41   H  HCH1  0   0.251    5.9016  -2.1000   3.4651
 JTD  H42   H  HCH2  0   0.217    6.5272  -4.3991   2.9929
 JTD  H43   H  HCH2  0   0.229    4.7842  -4.1708   2.7995
 JTD  H44   H  HOH1  0   0.458    7.4811  -6.8296  -0.3917
 JTD  H45   H  HOH1  0   0.448    6.5311  -5.5512  -3.0317
 JTD  H46   H  HOH1  0   0.453    0.5907  -3.9589   1.3897
 JTD  H47   H  HCH2  0   0.204    1.8545  -5.5267  -3.4167
 JTD  H48   H  HCH2  0   0.202    3.3585  -6.2561  -3.9864
 JTD  H49   H  HCH1  0   0.253    1.0242  -7.7866  -2.6992
 JTD  H50   H  HCH2  0   0.243    3.7756  -8.7657  -3.7233
 JTD  H51   H  HCH2  0   0.249    2.4071  -9.8150  -3.1446
 JTD  H52   H  HCH2  0   0.252    0.9170  -8.8592  -4.9453
 JTD  H53   H  HCH2  0   0.245    2.2919  -7.8220  -5.5241
 JTD  H54   H  HNH1  0   0.393    4.9431  -1.4394   0.8042
 JTD  H55   H  HCH2  0   0.257    3.0118   0.1334   1.1282
 JTD  H56   H  HCH2  0   0.259    2.4800  -1.4366   0.5798
 JTD  H57   H  HCH2  0   0.219    0.9439  -1.5552   2.6135
 JTD  H58   H  HCH2  0   0.215    1.3559   0.1098   2.9609
 JTD  H59   H  HCH2  0   0.209    0.4910   0.7662   0.6827
 JTD  H60   H  HCH2  0   0.207    0.0886  -0.9118   0.3778
 JTD  H61   H  HCH2  0   0.205   -1.4157  -0.8756   2.4113
 JTD  H62   H  HCH2  0   0.209   -1.0912   0.8337   2.5894
 JTD  H63   H  HCH2  0   0.207   -2.0707   1.2323   0.3010
 JTD  H64   H  HCH2  0   0.205   -2.3742  -0.4850   0.1484
 JTD  H65   H  HCH2  0   0.205   -3.8172  -0.3523   2.2387
 JTD  H66   H  HCH2  0   0.208   -3.6130   1.3846   2.2215
 JTD  H67   H  HCH2  0   0.206   -4.6594   1.4672  -0.0671
 JTD  H68   H  HCH2  0   0.205   -4.8500  -0.2719  -0.0283
 JTD  H69   H  HCH2  0   0.205   -6.3023  -0.0468   2.0160
 JTD  H70   H  HCH2  0   0.207   -6.1495   1.6939   1.9177
 JTD  H71   H  HCH2  0   0.206   -7.2084   1.6531  -0.3551
 JTD  H72   H  HCH2  0   0.206   -7.3526  -0.0882  -0.2532
 JTD  H73   H  HCH2  0   0.206   -8.8153   0.1578   1.7701
 JTD  H74   H  HCH2  0   0.206   -8.6846   1.8990   1.6489
 JTD  H75   H  HCH2  0   0.206   -9.7446   1.8194  -0.6188
 JTD  H76   H  HCH2  0   0.206   -9.8697   0.0776  -0.4992
 JTD  H77   H  HCH2  0   0.206  -11.3372   0.3237   1.5170
 JTD  H78   H  HCH2  0   0.206  -11.2167   2.0654   1.3918
 JTD  H79   H  HCH2  0   0.206  -12.2766   1.9753  -0.8748
 JTD  H80   H  HCH2  0   0.206  -12.3936   0.2332  -0.7517
 JTD  H81   H  HCH2  0   0.206  -13.8623   0.4750   1.2630
 JTD  H82   H  HCH2  0   0.206  -13.7468   2.2171   1.1389
 JTD  H83   H  HCH2  0   0.206  -14.8075   2.1261  -1.1269
 JTD  H84   H  HCH2  0   0.206  -14.9199   0.3836  -1.0055
 JTD  H85   H  HCH2  0   0.206  -16.3886   0.6190   1.0096
 JTD  H86   H  HCH2  0   0.206  -16.2766   2.3615   0.8888
 JTD  H87   H  HCH2  0   0.206  -17.3383   2.2729  -1.3765
 JTD  H88   H  HCH2  0   0.206  -17.4475   0.5299  -1.2585
 JTD  H89   H  HCH2  0   0.206  -18.9158   0.7585   0.7575
 JTD  H90   H  HCH2  0   0.206  -18.8066   2.5015   0.6408
 JTD  H91   H  HCH2  0   0.206  -19.8697   2.4175  -1.6233
 JTD  H92   H  HCH2  0   0.206  -19.9746   0.6739  -1.5114
 JTD  H93   H  HCH2  0   0.206  -21.4428   0.8913   0.5056
 JTD  H94   H  HCH2  0   0.206  -21.3380   2.6350   0.3956
 JTD  H95   H  HCH2  0   0.206  -22.4010   2.5568  -1.8689
 JTD  H96   H  HCH2  0   0.206  -22.5016   0.8126  -1.7635
 JTD  H97   H  HCH2  0   0.206  -23.9710   1.0185   0.2536
 JTD  H98   H  HCH2  0   0.206  -23.8704   2.7629   0.1508
 JTD  H99   H  HCH2  0   0.205  -24.9320   2.6913  -2.1152
 JTD  H100  H  HCH2  0   0.205  -25.0284   0.9466  -2.0170
 JTD  H101  H  HCH2  0   0.210  -26.4997   1.1420  -0.0016
 JTD  H102  H  HCH2  0   0.210  -26.4048   2.8851  -0.0994
 JTD  H103  H  HCH3  0   0.225  -28.5177   2.0574  -1.1514
 JTD  H104  H  HCH3  0   0.216  -27.4965   2.8258  -2.3638
 JTD  H105  H  HCH3  0   0.215  -27.5859   1.0694  -2.2722
 JTD  CAM   C  CH2   0  -0.142    5.7600  -3.9172   2.3755
 JTD  CBH   C  CH2   0  -0.411    8.9931   1.5291   1.2805

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
 JTD  CBS  CBT   single  1.523  0.020  1.523
 JTD  CBS  CBR   single  1.524  0.020  1.524
 JTD  CBQ  CBR   single  1.524  0.020  1.524
 JTD  CBQ  CBP   single  1.523  0.020  1.523
 JTD  CBO  CBP   single  1.524  0.020  1.524
 JTD  CBO  CBN   single  1.523  0.020  1.523
 JTD  CBN  CBM   single  1.524  0.020  1.524
 JTD  CBM  CBL   single  1.524  0.020  1.524
 JTD  CBL  CBK   single  1.523  0.020  1.523
 JTD  CBK  CBJ   single  1.524  0.020  1.524
 JTD  CBJ  CBI   single  1.523  0.020  1.523
 JTD  OAR  CAQ   single  1.419  0.020  1.419
 JTD  CBI  CBH   single  1.525  0.020  1.525
 JTD  CBH  CBG   single  1.524  0.020  1.524
 JTD  CAQ  CBG   single  1.526  0.020  1.526
 JTD  CAQ  CAP   single  1.544  0.020  1.544
 JTD  CAP  OAS   single  1.409  0.020  1.409
 JTD  CAP  CAN   single  1.543  0.020  1.543
 JTD  CCA  CCB   single  1.524  0.020  1.524
 JTD  CCA  CBZ   single  1.523  0.020  1.523
 JTD  O5   C6    single  1.407  0.020  1.407
 JTD  CBY  CBZ   single  1.524  0.020  1.524
 JTD  CBY  CBX   single  1.523  0.020  1.523
 JTD  O3   C5    single  1.405  0.020  1.405
 JTD  CCB  CCC   single  1.524  0.020  1.524
 JTD  CBW  CBX   single  1.524  0.020  1.524
 JTD  CBW  CBV   single  1.524  0.020  1.524
 JTD  CCC  CCD   single  1.524  0.020  1.524
 JTD  NAO  CAN   single  1.445  0.020  1.445
 JTD  NAO  CBE   single  1.346  0.020  1.346
 JTD  C5   C6    single  1.525  0.020  1.525
 JTD  C5   C4    single  1.527  0.020  1.527
 JTD  CAN  CAM   single  1.525  0.020  1.525
 JTD  C6   C1    single  1.532  0.020  1.532
 JTD  CCS  CCR   single  1.523  0.020  1.523
 JTD  O1   CAM   single  1.412  0.020  1.412
 JTD  O1   C1    single  1.388  0.020  1.388
 JTD  CBU  CBE   single  1.515  0.020  1.515
 JTD  CBU  CBV   single  1.519  0.020  1.519
 JTD  CCD  CCE   single  1.524  0.020  1.524
 JTD  CBE  OBF   double  1.223  0.020  1.223
 JTD  C1   O2    single  1.401  0.020  1.401
 JTD  CAV  CAU   single  1.497  0.020  1.497
 JTD  CAV  CAW   single  1.499  0.020  1.499
 JTD  CCR  CCQ   single  1.524  0.020  1.524
 JTD  C4   O4    single  1.407  0.020  1.407
 JTD  C4   C3    single  1.527  0.020  1.527
 JTD  CCE  CCF   single  1.524  0.020  1.524
 JTD  CAU  CAW   single  1.498  0.020  1.498
 JTD  CAU  CAT   single  1.497  0.020  1.497
 JTD  O4   CAT   single  1.412  0.020  1.412
 JTD  C3   O2    single  1.420  0.020  1.420
 JTD  C3   C2    single  1.513  0.020  1.513
 JTD  CCQ  CCP   single  1.524  0.020  1.524
 JTD  CCF  CCG   single  1.524  0.020  1.524
 JTD  CCP  CCO   single  1.524  0.020  1.524
 JTD  O6   C2    single  1.408  0.020  1.408
 JTD  CCG  CCH   single  1.524  0.020  1.524
 JTD  CCO  CCN   single  1.524  0.020  1.524
 JTD  CCN  CCM   single  1.524  0.020  1.524
 JTD  CCH  CCI   single  1.524  0.020  1.524
 JTD  CCJ  CCI   single  1.524  0.020  1.524
 JTD  CCJ  CCK   single  1.524  0.020  1.524
 JTD  CCM  CCL   single  1.524  0.020  1.524
 JTD  CCK  CCL   single  1.524  0.020  1.524
 JTD  C1   H1    single  0.970  0.020  1.090
 JTD  C2   H2    single  0.970  0.020  1.090
 JTD  C2   H3    single  0.970  0.020  1.090
 JTD  C3   H4    single  0.970  0.020  1.090
 JTD  C4   H5    single  0.970  0.020  1.090
 JTD  C5   H6    single  0.970  0.020  1.090
 JTD  C6   H7    single  0.970  0.020  1.090
 JTD  CBT  H8    single  0.970  0.020  1.090
 JTD  CBT  H9    single  0.970  0.020  1.090
 JTD  CBT  H10   single  0.970  0.020  1.090
 JTD  CBS  H11   single  0.970  0.020  1.090
 JTD  CBS  H12   single  0.970  0.020  1.090
 JTD  CBR  H13   single  0.970  0.020  1.090
 JTD  CBR  H14   single  0.970  0.020  1.090
 JTD  CBQ  H15   single  0.970  0.020  1.090
 JTD  CBQ  H16   single  0.970  0.020  1.090
 JTD  CBP  H17   single  0.970  0.020  1.090
 JTD  CBP  H18   single  0.970  0.020  1.090
 JTD  CBO  H19   single  0.970  0.020  1.090
 JTD  CBO  H20   single  0.970  0.020  1.090
 JTD  CBN  H21   single  0.970  0.020  1.090
 JTD  CBN  H22   single  0.970  0.020  1.090
 JTD  CBM  H23   single  0.970  0.020  1.090
 JTD  CBM  H24   single  0.970  0.020  1.090
 JTD  CBL  H25   single  0.970  0.020  1.090
 JTD  CBL  H26   single  0.970  0.020  1.090
 JTD  CBK  H27   single  0.970  0.020  1.090
 JTD  CBK  H28   single  0.970  0.020  1.090
 JTD  CBJ  H29   single  0.970  0.020  1.090
 JTD  CBJ  H30   single  0.970  0.020  1.090
 JTD  CBI  H31   single  0.970  0.020  1.090
 JTD  CBI  H32   single  0.970  0.020  1.090
 JTD  CBH  H33   single  0.970  0.020  1.090
 JTD  CBH  H34   single  0.970  0.020  1.090
 JTD  CBG  H35   single  0.970  0.020  1.090
 JTD  CBG  H36   single  0.970  0.020  1.090
 JTD  CAQ  H37   single  0.970  0.020  1.090
 JTD  OAR  H38   single  0.850  0.020  0.980
 JTD  CAP  H39   single  0.970  0.020  1.090
 JTD  OAS  H40   single  0.850  0.020  0.980
 JTD  CAN  H41   single  0.970  0.020  1.090
 JTD  CAM  H42   single  0.970  0.020  1.090
 JTD  CAM  H43   single  0.970  0.020  1.090
 JTD  O5   H44   single  0.850  0.020  0.980
 JTD  O3   H45   single  0.850  0.020  0.980
 JTD  O6   H46   single  0.850  0.020  0.980
 JTD  CAT  H47   single  0.970  0.020  1.090
 JTD  CAT  H48   single  0.970  0.020  1.090
 JTD  CAU  H49   single  0.970  0.020  1.090
 JTD  CAV  H50   single  0.970  0.020  1.090
 JTD  CAV  H51   single  0.970  0.020  1.090
 JTD  CAW  H52   single  0.970  0.020  1.090
 JTD  CAW  H53   single  0.970  0.020  1.090
 JTD  NAO  H54   single  0.860  0.020  1.020
 JTD  CBU  H55   single  0.970  0.020  1.090
 JTD  CBU  H56   single  0.970  0.020  1.090
 JTD  CBV  H57   single  0.970  0.020  1.090
 JTD  CBV  H58   single  0.970  0.020  1.090
 JTD  CBW  H59   single  0.970  0.020  1.090
 JTD  CBW  H60   single  0.970  0.020  1.090
 JTD  CBX  H61   single  0.970  0.020  1.090
 JTD  CBX  H62   single  0.970  0.020  1.090
 JTD  CBY  H63   single  0.970  0.020  1.090
 JTD  CBY  H64   single  0.970  0.020  1.090
 JTD  CBZ  H65   single  0.970  0.020  1.090
 JTD  CBZ  H66   single  0.970  0.020  1.090
 JTD  CCA  H67   single  0.970  0.020  1.090
 JTD  CCA  H68   single  0.970  0.020  1.090
 JTD  CCB  H69   single  0.970  0.020  1.090
 JTD  CCB  H70   single  0.970  0.020  1.090
 JTD  CCC  H71   single  0.970  0.020  1.090
 JTD  CCC  H72   single  0.970  0.020  1.090
 JTD  CCD  H73   single  0.970  0.020  1.090
 JTD  CCD  H74   single  0.970  0.020  1.090
 JTD  CCE  H75   single  0.970  0.020  1.090
 JTD  CCE  H76   single  0.970  0.020  1.090
 JTD  CCF  H77   single  0.970  0.020  1.090
 JTD  CCF  H78   single  0.970  0.020  1.090
 JTD  CCG  H79   single  0.970  0.020  1.090
 JTD  CCG  H80   single  0.970  0.020  1.090
 JTD  CCH  H81   single  0.970  0.020  1.090
 JTD  CCH  H82   single  0.970  0.020  1.090
 JTD  CCI  H83   single  0.970  0.020  1.090
 JTD  CCI  H84   single  0.970  0.020  1.090
 JTD  CCJ  H85   single  0.970  0.020  1.090
 JTD  CCJ  H86   single  0.970  0.020  1.090
 JTD  CCK  H87   single  0.970  0.020  1.090
 JTD  CCK  H88   single  0.970  0.020  1.090
 JTD  CCL  H89   single  0.970  0.020  1.090
 JTD  CCL  H90   single  0.970  0.020  1.090
 JTD  CCM  H91   single  0.970  0.020  1.090
 JTD  CCM  H92   single  0.970  0.020  1.090
 JTD  CCN  H93   single  0.970  0.020  1.090
 JTD  CCN  H94   single  0.970  0.020  1.090
 JTD  CCO  H95   single  0.970  0.020  1.090
 JTD  CCO  H96   single  0.970  0.020  1.090
 JTD  CCP  H97   single  0.970  0.020  1.090
 JTD  CCP  H98   single  0.970  0.020  1.090
 JTD  CCQ  H99   single  0.970  0.020  1.090
 JTD  CCQ  H100  single  0.970  0.020  1.090
 JTD  CCR  H101  single  0.970  0.020  1.090
 JTD  CCR  H102  single  0.970  0.020  1.090
 JTD  CCS  H103  single  0.970  0.020  1.090
 JTD  CCS  H104  single  0.970  0.020  1.090
 JTD  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
 JTD  H1    C1   O2    104.98  3.000
 JTD  H1    C1   O1    111.02  3.000
 JTD  O2    C1   O1    112.47  3.000
 JTD  H1    C1   C6    110.24  3.000
 JTD  O2    C1   C6    110.15  3.000
 JTD  O1    C1   C6    107.97  3.000
 JTD  H3    C2   H2    107.12  3.000
 JTD  H3    C2   O6    111.76  3.000
 JTD  H2    C2   O6    111.69  3.000
 JTD  H3    C2   C3    109.91  3.000
 JTD  H2    C2   C3    107.72  3.000
 JTD  O6    C2   C3    108.56  3.000
 JTD  H4    C3   O2    110.12  3.000
 JTD  H4    C3   C4    107.66  3.000
 JTD  O2    C3   C4    110.99  3.000
 JTD  H4    C3   C2    107.89  3.000
 JTD  O2    C3   C2    108.01  3.000
 JTD  C4    C3   C2    112.13  3.000
 JTD  H5    C4   O4    110.86  3.000
 JTD  H5    C4   C5    108.88  3.000
 JTD  O4    C4   C5    111.46  3.000
 JTD  H5    C4   C3    107.72  3.000
 JTD  O4    C4   C3    109.16  3.000
 JTD  C5    C4   C3    108.66  3.000
 JTD  H6    C5   O3    110.43  3.000
 JTD  H6    C5   C6    108.79  3.000
 JTD  O3    C5   C6    111.77  3.000
 JTD  H6    C5   C4    107.20  3.000
 JTD  C6    C5   C4    109.21  3.000
 JTD  O3    C5   C4    109.32  3.000
 JTD  H7    C6   O5    110.91  3.000
 JTD  H7    C6   C5    108.01  3.000
 JTD  O5    C6   C5    108.33  3.000
 JTD  H7    C6   C1    107.31  3.000
 JTD  C5    C6   C1    110.04  3.000
 JTD  O5    C6   C1    112.17  3.000
 JTD  H10   CBT  H9    107.63  3.000
 JTD  H10   CBT  H8    107.39  3.000
 JTD  H9    CBT  H8    107.59  3.000
 JTD  H10   CBT  CBS   111.25  3.000
 JTD  H9    CBT  CBS   111.65  3.000
 JTD  H8    CBT  CBS   111.13  3.000
 JTD  H12   CBS  H11   106.03  3.000
 JTD  H12   CBS  CBR   109.28  3.000
 JTD  H11   CBS  CBR   109.27  3.000
 JTD  H12   CBS  CBT   109.50  3.000
 JTD  H11   CBS  CBT   109.67  3.000
 JTD  CBR   CBS  CBT   112.87  3.000
 JTD  H14   CBR  H13   105.93  3.000
 JTD  H14   CBR  CBQ   109.25  3.000
 JTD  H13   CBR  CBQ   109.38  3.000
 JTD  H14   CBR  CBS   109.27  3.000
 JTD  H13   CBR  CBS   109.25  3.000
 JTD  CBQ   CBR  CBS   113.47  3.000
 JTD  H16   CBQ  H15   106.00  3.000
 JTD  H16   CBQ  CBP   109.42  3.000
 JTD  H15   CBQ  CBP   109.33  3.000
 JTD  H16   CBQ  CBR   109.36  3.000
 JTD  H15   CBQ  CBR   109.38  3.000
 JTD  CBP   CBQ  CBR   113.11  3.000
 JTD  H18   CBP  H17   105.93  3.000
 JTD  H18   CBP  CBO   109.15  3.000
 JTD  H17   CBP  CBO   109.37  3.000
 JTD  H18   CBP  CBQ   109.25  3.000
 JTD  H17   CBP  CBQ   109.29  3.000
 JTD  CBO   CBP  CBQ   113.57  3.000
 JTD  H20   CBO  H19   106.00  3.000
 JTD  H20   CBO  CBN   109.49  3.000
 JTD  H19   CBO  CBN   109.31  3.000
 JTD  H20   CBO  CBP   109.44  3.000
 JTD  H19   CBO  CBP   109.37  3.000
 JTD  CBN   CBO  CBP   112.99  3.000
 JTD  H22   CBN  H21   105.90  3.000
 JTD  H22   CBN  CBM   109.10  3.000
 JTD  H21   CBN  CBM   109.38  3.000
 JTD  H22   CBN  CBO   109.17  3.000
 JTD  H21   CBN  CBO   109.30  3.000
 JTD  CBM   CBN  CBO   113.70  3.000
 JTD  H24   CBM  H23   106.01  3.000
 JTD  H24   CBM  CBL   109.57  3.000
 JTD  H23   CBM  CBL   109.26  3.000
 JTD  H24   CBM  CBN   109.51  3.000
 JTD  H23   CBM  CBN   109.38  3.000
 JTD  CBL   CBM  CBN   112.88  3.000
 JTD  H26   CBL  H25   105.88  3.000
 JTD  H26   CBL  CBK   109.08  3.000
 JTD  H25   CBL  CBK   109.41  3.000
 JTD  H26   CBL  CBM   109.06  3.000
 JTD  H25   CBL  CBM   109.31  3.000
 JTD  CBK   CBL  CBM   113.79  3.000
 JTD  H28   CBK  H27   106.02  3.000
 JTD  H28   CBK  CBJ   109.64  3.000
 JTD  H27   CBK  CBJ   109.14  3.000
 JTD  H28   CBK  CBL   109.59  3.000
 JTD  H27   CBK  CBL   109.42  3.000
 JTD  CBJ   CBK  CBL   112.81  3.000
 JTD  H30   CBJ  H29   105.90  3.000
 JTD  H30   CBJ  CBI   109.11  3.000
 JTD  H29   CBJ  CBI   109.48  3.000
 JTD  H30   CBJ  CBK   108.93  3.000
 JTD  H29   CBJ  CBK   109.35  3.000
 JTD  CBI   CBJ  CBK   113.76  3.000
 JTD  H32   CBI  H31   106.03  3.000
 JTD  H32   CBI  CBH   109.78  3.000
 JTD  H31   CBI  CBH   108.98  3.000
 JTD  H32   CBI  CBJ   109.65  3.000
 JTD  H31   CBI  CBJ   109.41  3.000
 JTD  CBH   CBI  CBJ   112.77  3.000
 JTD  H36   CBG  H35   105.96  3.000
 JTD  H36   CBG  CAQ   109.63  3.000
 JTD  H35   CBG  CAQ   109.00  3.000
 JTD  H36   CBG  CBH   108.93  3.000
 JTD  H35   CBG  CBH   109.74  3.000
 JTD  CAQ   CBG  CBH   113.32  3.000
 JTD  H37   CAQ  CAP   109.50  3.000
 JTD  H37   CAQ  OAR   105.56  3.000
 JTD  CAP   CAQ  OAR   109.46  3.000
 JTD  H37   CAQ  CBG   108.75  3.000
 JTD  CAP   CAQ  CBG   112.51  3.000
 JTD  OAR   CAQ  CBG   110.82  3.000
 JTD  H38   OAR  CAQ   107.95  3.000
 JTD  H39   CAP  CAN   109.73  3.000
 JTD  H39   CAP  OAS   105.04  3.000
 JTD  CAN   CAP  OAS   108.29  3.000
 JTD  H39   CAP  CAQ   106.62  3.000
 JTD  CAN   CAP  CAQ   113.72  3.000
 JTD  OAS   CAP  CAQ   113.05  3.000
 JTD  H40   OAS  CAP   108.84  3.000
 JTD  H41   CAN  NAO   107.59  3.000
 JTD  H41   CAN  CAM   107.06  3.000
 JTD  NAO   CAN  CAM   110.56  3.000
 JTD  H41   CAN  CAP   107.04  3.000
 JTD  CAM   CAN  CAP   111.76  3.000
 JTD  NAO   CAN  CAP   112.52  3.000
 JTD  CAM   O1   C1    116.10  3.000
 JTD  H44   O5   C6    108.79  3.000
 JTD  H45   O3   C5    107.72  3.000
 JTD  C3    O2   C1    114.41  3.000
 JTD  H46   O6   C2    108.04  3.000
 JTD  CAT   O4   C4    115.53  3.000
 JTD  H48   CAT  H47   107.17  3.000
 JTD  H48   CAT  CAU   109.79  3.000
 JTD  H47   CAT  CAU   109.86  3.000
 JTD  H48   CAT  O4    111.29  3.000
 JTD  H47   CAT  O4    110.12  3.000
 JTD  CAU   CAT  O4    108.60  3.000
 JTD  H49   CAU  CAW   116.49  3.000
 JTD  H49   CAU  CAV   116.63  3.000
 JTD  CAW   CAU  CAV    60.06  3.000
 JTD  H49   CAU  CAT   114.79  3.000
 JTD  CAW   CAU  CAT   118.77  3.000
 JTD  CAV   CAU  CAT   119.32  3.000
 JTD  H51   CAV  H50   114.24  3.000
 JTD  H51   CAV  CAW   118.21  3.000
 JTD  H50   CAV  CAW   118.07  3.000
 JTD  H51   CAV  CAU   118.19  3.000
 JTD  H50   CAV  CAU   117.71  3.000
 JTD  CAW   CAV  CAU    59.99  3.000
 JTD  H53   CAW  H52   114.07  3.000
 JTD  H53   CAW  CAV   117.99  3.000
 JTD  H52   CAW  CAV   118.41  3.000
 JTD  H53   CAW  CAU   118.01  3.000
 JTD  H52   CAW  CAU   118.08  3.000
 JTD  CAV   CAW  CAU    59.95  3.000
 JTD  H54   NAO  CBE   118.62  3.000
 JTD  H54   NAO  CAN   117.97  3.000
 JTD  CBE   NAO  CAN   123.29  3.000
 JTD  CBU   CBE  OBF   122.96  3.000
 JTD  OBF   CBE  NAO   122.60  3.000
 JTD  CBU   CBE  NAO   114.44  3.000
 JTD  H56   CBU  H55   105.83  3.000
 JTD  H56   CBU  CBV   109.60  3.000
 JTD  H55   CBU  CBV   110.46  3.000
 JTD  H56   CBU  CBE   108.10  3.000
 JTD  H55   CBU  CBE   108.72  3.000
 JTD  CBV   CBU  CBE   113.80  3.000
 JTD  H58   CBV  H57   106.38  3.000
 JTD  H58   CBV  CBW   109.68  3.000
 JTD  H57   CBV  CBW   108.73  3.000
 JTD  H58   CBV  CBU   110.08  3.000
 JTD  H57   CBV  CBU   109.35  3.000
 JTD  CBW   CBV  CBU   112.43  3.000
 JTD  H60   CBW  H59   106.21  3.000
 JTD  H60   CBW  CBX   109.26  3.000
 JTD  H59   CBW  CBX   109.69  3.000
 JTD  H60   CBW  CBV   108.96  3.000
 JTD  H59   CBW  CBV   110.11  3.000
 JTD  CBX   CBW  CBV   112.42  3.000
 JTD  H62   CBX  H61   105.89  3.000
 JTD  H62   CBX  CBY   109.76  3.000
 JTD  H61   CBX  CBY   108.69  3.000
 JTD  H62   CBX  CBW   109.43  3.000
 JTD  H61   CBX  CBW   108.90  3.000
 JTD  CBY   CBX  CBW   113.86  3.000
 JTD  H64   CBY  H63   106.04  3.000
 JTD  H64   CBY  CBZ   109.20  3.000
 JTD  H63   CBY  CBZ   109.48  3.000
 JTD  H64   CBY  CBX   109.09  3.000
 JTD  H63   CBY  CBX   109.89  3.000
 JTD  CBZ   CBY  CBX   112.90  3.000
 JTD  H66   CBZ  H65   105.88  3.000
 JTD  H66   CBZ  CCA   109.64  3.000
 JTD  H65   CBZ  CCA   108.97  3.000
 JTD  H66   CBZ  CBY   109.48  3.000
 JTD  H65   CBZ  CBY   109.05  3.000
 JTD  CCA   CBZ  CBY   113.53  3.000
 JTD  H68   CCA  H67   105.96  3.000
 JTD  H68   CCA  CCB   109.26  3.000
 JTD  H67   CCA  CCB   109.37  3.000
 JTD  H68   CCA  CBZ   109.05  3.000
 JTD  H67   CCA  CBZ   109.73  3.000
 JTD  CCB   CCA  CBZ   113.22  3.000
 JTD  H70   CCB  H69   105.97  3.000
 JTD  H70   CCB  CCC   109.44  3.000
 JTD  H69   CCB  CCC   109.18  3.000
 JTD  H70   CCB  CCA   109.46  3.000
 JTD  H69   CCB  CCA   109.23  3.000
 JTD  CCC   CCB  CCA   113.30  3.000
 JTD  H72   CCC  H71   105.98  3.000
 JTD  H72   CCC  CCD   109.32  3.000
 JTD  H71   CCC  CCD   109.37  3.000
 JTD  H72   CCC  CCB   109.19  3.000
 JTD  H71   CCC  CCB   109.44  3.000
 JTD  CCD   CCC  CCB   113.28  3.000
 JTD  H74   CCD  H73   105.99  3.000
 JTD  H74   CCD  CCE   109.36  3.000
 JTD  H73   CCD  CCE   109.25  3.000
 JTD  H74   CCD  CCC   109.42  3.000
 JTD  H73   CCD  CCC   109.30  3.000
 JTD  CCE   CCD  CCC   113.27  3.000
 JTD  H76   CCE  H75   106.00  3.000
 JTD  H76   CCE  CCF   109.34  3.000
 JTD  H75   CCE  CCF   109.36  3.000
 JTD  H76   CCE  CCD   109.27  3.000
 JTD  H75   CCE  CCD   109.34  3.000
 JTD  CCF   CCE  CCD   113.28  3.000
 JTD  H78   CCF  H77   105.99  3.000
 JTD  H78   CCF  CCG   109.33  3.000
 JTD  H77   CCF  CCG   109.27  3.000
 JTD  H78   CCF  CCE   109.39  3.000
 JTD  H77   CCF  CCE   109.32  3.000
 JTD  CCG   CCF  CCE   113.28  3.000
 JTD  H80   CCG  H79   106.00  3.000
 JTD  H80   CCG  CCH   109.35  3.000
 JTD  H79   CCG  CCH   109.36  3.000
 JTD  H80   CCG  CCF   109.30  3.000
 JTD  H79   CCG  CCF   109.31  3.000
 JTD  CCH   CCG  CCF   113.27  3.000
 JTD  H82   CCH  H81   105.99  3.000
 JTD  H82   CCH  CCI   109.32  3.000
 JTD  H81   CCH  CCI   109.28  3.000
 JTD  H82   CCH  CCG   109.38  3.000
 JTD  H81   CCH  CCG   109.33  3.000
 JTD  CCI   CCH  CCG   113.29  3.000
 JTD  H84   CCI  H83   106.00  3.000
 JTD  H84   CCI  CCJ   109.36  3.000
 JTD  H83   CCI  CCJ   109.36  3.000
 JTD  H84   CCI  CCH   109.31  3.000
 JTD  H83   CCI  CCH   109.30  3.000
 JTD  CCJ   CCI  CCH   113.26  3.000
 JTD  H86   CCJ  H85   105.99  3.000
 JTD  H86   CCJ  CCK   109.32  3.000
 JTD  H85   CCJ  CCK   109.28  3.000
 JTD  H86   CCJ  CCI   109.37  3.000
 JTD  H85   CCJ  CCI   109.33  3.000
 JTD  CCK   CCJ  CCI   113.29  3.000
 JTD  H88   CCK  H87   106.00  3.000
 JTD  H88   CCK  CCL   109.36  3.000
 JTD  H87   CCK  CCL   109.36  3.000
 JTD  H88   CCK  CCJ   109.31  3.000
 JTD  H87   CCK  CCJ   109.30  3.000
 JTD  CCL   CCK  CCJ   113.26  3.000
 JTD  H90   CCL  H89   105.99  3.000
 JTD  H90   CCL  CCM   109.32  3.000
 JTD  H89   CCL  CCM   109.28  3.000
 JTD  H90   CCL  CCK   109.37  3.000
 JTD  H89   CCL  CCK   109.33  3.000
 JTD  CCM   CCL  CCK   113.29  3.000
 JTD  H92   CCM  H91   105.99  3.000
 JTD  H92   CCM  CCN   109.36  3.000
 JTD  H91   CCM  CCN   109.36  3.000
 JTD  H92   CCM  CCL   109.31  3.000
 JTD  H91   CCM  CCL   109.29  3.000
 JTD  CCN   CCM  CCL   113.27  3.000
 JTD  H94   CCN  H93   105.99  3.000
 JTD  H94   CCN  CCO   109.32  3.000
 JTD  H93   CCN  CCO   109.28  3.000
 JTD  H94   CCN  CCM   109.38  3.000
 JTD  H93   CCN  CCM   109.33  3.000
 JTD  CCO   CCN  CCM   113.28  3.000
 JTD  H96   CCO  H95   105.99  3.000
 JTD  H96   CCO  CCP   109.35  3.000
 JTD  H95   CCO  CCP   109.36  3.000
 JTD  H96   CCO  CCN   109.31  3.000
 JTD  H95   CCO  CCN   109.29  3.000
 JTD  CCP   CCO  CCN   113.29  3.000
 JTD  H98   CCP  H97   105.99  3.000
 JTD  H98   CCP  CCQ   109.34  3.000
 JTD  H97   CCP  CCQ   109.29  3.000
 JTD  H98   CCP  CCO   109.38  3.000
 JTD  H97   CCP  CCO   109.33  3.000
 JTD  CCQ   CCP  CCO   113.24  3.000
 JTD  H100  CCQ  H99   105.96  3.000
 JTD  H100  CCQ  CCR   109.28  3.000
 JTD  H99   CCQ  CCR   109.30  3.000
 JTD  H100  CCQ  CCP   109.34  3.000
 JTD  H99   CCQ  CCP   109.32  3.000
 JTD  CCR   CCQ  CCP   113.38  3.000
 JTD  H102  CCR  H101  106.00  3.000
 JTD  H102  CCR  CCS   109.64  3.000
 JTD  H101  CCR  CCS   109.62  3.000
 JTD  H102  CCR  CCQ   109.32  3.000
 JTD  H101  CCR  CCQ   109.27  3.000
 JTD  CCS   CCR  CCQ   112.77  3.000
 JTD  H105  CCS  H104  107.54  3.000
 JTD  H105  CCS  H103  107.58  3.000
 JTD  H104  CCS  H103  107.67  3.000
 JTD  H105  CCS  CCR   111.07  3.000
 JTD  H104  CCS  CCR   111.07  3.000
 JTD  H103  CCS  CCR   111.72  3.000
 JTD  H43   CAM  H42   107.71  3.000
 JTD  H43   CAM  O1    111.42  3.000
 JTD  H42   CAM  O1    110.59  3.000
 JTD  H43   CAM  CAN   108.45  3.000
 JTD  H42   CAM  CAN   110.44  3.000
 JTD  O1    CAM  CAN   108.21  3.000
 JTD  H34   CBH  H33   106.16  3.000
 JTD  H34   CBH  CBG   110.33  3.000
 JTD  H33   CBH  CBG   109.42  3.000
 JTD  H34   CBH  CBI   108.64  3.000
 JTD  H33   CBH  CBI   109.39  3.000
 JTD  CBG   CBH  CBI   112.69  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
 JTD  CONST_01  CBU   CBE  NAO  CAN   180.00   0.0  0
 JTD  CONST_02  OBF   CBE  NAO  CAN     0.00   0.0  0
 JTD  CONST_03  H54   NAO  CBE  OBF   180.00   0.0  0
 JTD  Var_01    CAW   CAV  CAU  CAT  -108.27  30.0  1
 JTD  Var_02    H52   CAW  CAV  CAU  -107.78  30.0  1
 JTD  Var_03    CAU   CAT  O4   C4   -174.97  30.0  3
 JTD  Var_04    CAV   CAU  CAT  O4    -81.28  30.0  1
 JTD  Var_05    CAN   CAM  O1   C1   -156.71  30.0  3
 JTD  Var_06    CBQ   CBR  CBS  CBT   179.91  30.0  3
 JTD  Var_07    CBP   CBQ  CBR  CBS  -179.89  30.0  2
 JTD  Var_08    CBO   CBP  CBQ  CBR   179.49  30.0  3
 JTD  Var_09    CBN   CBO  CBP  CBQ  -179.49  30.0  1
 JTD  Var_10    CBM   CBN  CBO  CBP   179.13  30.0  3
 JTD  Var_11    CBL   CBM  CBN  CBO  -178.87  30.0  3
 JTD  Var_12    CBK   CBL  CBM  CBN   178.81  30.0  3
 JTD  Var_13    CBJ   CBK  CBL  CBM  -177.65  30.0  3
 JTD  Var_14    CBI   CBJ  CBK  CBL   178.91  30.0  3
 JTD  Var_15    CBH   CBI  CBJ  CBK  -175.81  30.0  3
 JTD  Var_16    CBG   CBH  CBI  CBJ   179.96  30.0  3
 JTD  Var_17    CAQ   CBG  CBH  CBI  -175.96  30.0  3
 JTD  Var_18    CBV   CBU  CBE  NAO   176.07  30.0  2
 JTD  Var_19    CBW   CBV  CBU  CBE  -170.32  30.0  3
 JTD  Var_20    CBX   CBW  CBV  CBU   179.56  30.0  2
 JTD  Var_21    CBY   CBX  CBW  CBV  -173.41  30.0  3
 JTD  Var_22    CBZ   CBY  CBX  CBW   179.20  30.0  2
 JTD  Var_23    CCA   CBZ  CBY  CBX  -172.42  30.0  3
 JTD  Var_24    CCB   CCA  CBZ  CBY   179.58  30.0  1
 JTD  Var_25    CCC   CCB  CCA  CBZ  -177.01  30.0  3
 JTD  Var_26    CCD   CCC  CCB  CCA   179.61  30.0  3
 JTD  Var_27    CCE   CCD  CCC  CCB  -178.97  30.0  3
 JTD  Var_28    CCF   CCE  CCD  CCC   179.72  30.0  3
 JTD  Var_29    CCG   CCF  CCE  CCD  -179.66  30.0  3
 JTD  Var_30    CCH   CCG  CCF  CCE   179.81  30.0  3
 JTD  Var_31    CCI   CCH  CCG  CCF  -179.90  30.0  3
 JTD  Var_32    CCJ   CCI  CCH  CCG   179.83  30.0  3
 JTD  Var_33    CCK   CCJ  CCI  CCH  -179.98  30.0  2
 JTD  Var_34    CCL   CCK  CCJ  CCI   179.84  30.0  3
 JTD  Var_35    CCM   CCL  CCK  CCJ   179.99  30.0  3
 JTD  Var_36    CCN   CCM  CCL  CCK   179.75  30.0  1
 JTD  Var_37    CCO   CCN  CCM  CCL   179.97  30.0  1
 JTD  Var_38    CCP   CCO  CCN  CCM   179.75  30.0  2
 JTD  Var_39    CCQ   CCP  CCO  CCN   179.96  30.0  1
 JTD  Var_40    CCR   CCQ  CCP  CCO   179.74  30.0  2
 JTD  Var_41    CCS   CCR  CCQ  CCP  -179.97  30.0  1
 JTD  Var_42    H8    CBT  CBS  CBR    59.70  30.0  3
 JTD  Var_43    H103  CCS  CCR  CCQ   179.60  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
 JTD  chir_01  C1   C6   O1   O2   negativ
 JTD  chir_02  C3   O2   C4   C2   negativ
 JTD  chir_03  C4   O4   C5   C3   positiv
 JTD  chir_04  C5   O3   C4   C6   negativ
 JTD  chir_05  C6   O5   C5   C1   positiv
 JTD  chir_06  CAQ  OAR  CBG  CAP  positiv
 JTD  chir_07  CAP  OAS  CAQ  CAN  positiv
 JTD  chir_08  CAN  NAO  CAP  CAM  positiv
 JTD  chir_09  CAU  CAV  CAW  CAT  both

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
 JTD  plan-1  CAN  0.020
 JTD  plan-1  NAO  0.020
 JTD  plan-1  CBE  0.020
 JTD  plan-1  OBF  0.020
 JTD  plan-1  CBU  0.020
 JTD  plan-1  H54  0.020

