# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 05:24:57 2020
#   Inital geometry file: a 360 line input string
#   Ligand name: N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-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](OCc2ccc(Cl)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
 JTM  JTM  N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide  ligand  172  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_JTM
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
 JTM  C1    C   CH1   0   0.256    5.8087   -4.3956   1.2121
 JTM  C2    C   CH2   0  -0.160    2.1758   -4.2816   0.7163
 JTM  C3    C   CH1   0  -0.015    3.6264   -4.1091   0.3241
 JTM  C4    C   CH1   0  -0.006    3.9758   -4.7953  -0.9918
 JTM  C5    C   CH1   0   0.035    5.4570   -4.5466  -1.2695
 JTM  C6    C   CH1   0  -0.025    6.2868   -5.0452  -0.0917
 JTM  CBT   C   CH3   0  -0.662   17.0616   15.6574  -1.7888
 JTM  CBS   C   CH2   0  -0.418   16.9774   14.1388  -1.8557
 JTM  CBR   C   CH2   0  -0.406   15.6405   13.5981  -1.3628
 JTM  CBQ   C   CH2   0  -0.411   15.5413   12.0794  -1.4258
 JTM  CBP   C   CH2   0  -0.411   14.2053   11.5432  -0.9259
 JTM  CBO   C   CH2   0  -0.411   14.1007   10.0250  -0.9914
 JTM  CBN   C   CH2   0  -0.411   12.7663    9.4920  -0.4841
 JTM  CBM   C   CH2   0  -0.411   12.6556    7.9744  -0.5544
 JTM  CBL   C   CH2   0  -0.411   11.3261    7.4437  -0.0325
 JTM  CBK   C   CH2   0  -0.411   11.2071    5.9272  -0.1137
 JTM  CBJ   C   CH2   0  -0.411    9.8916    5.3967   0.4425
 JTM  CBI   C   CH2   0  -0.413    9.7587    3.8828   0.3383
 JTM  CBG   C   CH2   0  -0.451    8.3338    1.8396   0.8145
 JTM  CAQ   C   CH1   0   0.015    7.1522    1.2595   1.5891
 JTM  OAR   O   OH1   0  -0.655    5.9431    1.8964   1.2452
 JTM  CAP   C   CH1   0   0.039    7.0800   -0.2751   1.4526
 JTM  OAS   O   OH1   0  -0.659    8.2804   -0.8484   1.9158
 JTM  CAN   C   CH1   0  -0.184    5.8596   -0.8888   2.1713
 JTM  O1    O   O2    0  -0.494    6.1363   -3.0465   1.1876
 JTM  O5    O   OH1   0  -0.669    7.6385   -4.7689  -0.3610
 JTM  O3    O   OH1   0  -0.667    5.8191   -5.1777  -2.4709
 JTM  O2    O   O2    0  -0.499    4.4324   -4.6061   1.3797
 JTM  O6    O   OH1   0  -0.656    1.9066   -3.4265   1.8020
 JTM  O4    O   O2    0  -0.498    3.6576   -6.1608  -0.8719
 JTM  CAT   C   CH2   0  -0.206    3.3862   -6.8632  -2.0655
 JTM  CAU   C   CR6   0   0.102    2.4201   -7.9724  -1.7578
 JTM  CAV   C   CR16  0  -0.295    1.1813   -7.6910  -1.1847
 JTM  CAW   C   CR16  0  -0.197    0.2767   -8.7010  -0.9039
 JTM  CAX   C   CR6   0  -0.054    0.6182  -10.0137  -1.1995
 JTM  CL    CL  CL    0  -0.131   -0.5078  -11.2852  -0.8485
 JTM  CAY   C   CR16  0  -0.195    1.8419  -10.3231  -1.7669
 JTM  CAZ   C   CR16  0  -0.317    2.7364   -9.2952  -2.0384
 JTM  NAO   N   NH1   0  -0.634    4.6446   -0.6470   1.4286
 JTM  CBE   C   C     0   0.587    3.5163   -0.1512   1.9656
 JTM  OBF   O   O     0  -0.508    3.4264    0.1744   3.1414
 JTM  CBU   C   CH2   0  -0.586    2.3623   -0.0134   0.9948
 JTM  CBV   C   CH2   0  -0.409    1.0112    0.1003   1.6820
 JTM  CBW   C   CH2   0  -0.416   -0.1470    0.1434   0.6938
 JTM  CBX   C   CH2   0  -0.412   -1.4949    0.2965   1.3871
 JTM  CBY   C   CH2   0  -0.412   -2.6780    0.3303   0.4279
 JTM  CBZ   C   CH2   0  -0.412   -4.0129    0.5013   1.1423
 JTM  CCA   C   CH2   0  -0.412   -5.2096    0.5411   0.2002
 JTM  CCB   C   CH2   0  -0.411   -6.5351    0.7195   0.9302
 JTM  CCC   C   CH2   0  -0.412   -7.7409    0.7651  -0.0002
 JTM  CCD   C   CH2   0  -0.412   -9.0601    0.9452   0.7405
 JTM  CCE   C   CH2   0  -0.412  -10.2717    0.9939  -0.1822
 JTM  CCF   C   CH2   0  -0.412  -11.5873    1.1721   0.5654
 JTM  CCG   C   CH2   0  -0.412  -12.8024    1.2207  -0.3528
 JTM  CCH   C   CH2   0  -0.412  -14.1164    1.3948   0.3984
 JTM  CCI   C   CH2   0  -0.412  -15.3332    1.4405  -0.5176
 JTM  CCJ   C   CH2   0  -0.412  -16.6473    1.6089   0.2349
 JTM  CCK   C   CH2   0  -0.412  -17.8645    1.6492  -0.6808
 JTM  CCL   C   CH2   0  -0.412  -19.1796    1.8102   0.0712
 JTM  CCM   C   CH2   0  -0.412  -20.3963    1.8437  -0.8456
 JTM  CCN   C   CH2   0  -0.412  -21.7134    1.9961  -0.0952
 JTM  CCO   C   CH2   0  -0.411  -22.9286    2.0224  -1.0141
 JTM  CCP   C   CH2   0  -0.411  -24.2484    2.1641  -0.2662
 JTM  CCQ   C   CH2   0  -0.406  -25.4614    2.1845  -1.1882
 JTM  CCR   C   CH2   0  -0.419  -26.7853    2.3142  -0.4448
 JTM  CCS   C   CH3   0  -0.662  -27.9865    2.3294  -1.3804
 JTM  H1    H   HCH1  0   0.227    6.2786   -4.8945   2.0715
 JTM  H2    H   HCH2  0   0.199    1.5606   -4.0309  -0.1581
 JTM  H3    H   HCH2  0   0.204    1.9758   -5.3303   0.9654
 JTM  H4    H   HCH1  0   0.224    3.7991   -3.0358   0.1787
 JTM  H5    H   HCH1  0   0.244    3.3814   -4.3321  -1.7940
 JTM  H6    H   HCH1  0   0.215    5.5879   -3.4564  -1.3548
 JTM  H7    H   HCH1  0   0.232    6.1208   -6.1251   0.0122
 JTM  H8    H   HCH3  0   0.215   16.9242   16.0160  -0.7666
 JTM  H9    H   HCH3  0   0.225   18.0273   16.0232  -2.1395
 JTM  H10   H   HCH3  0   0.215   16.2888   16.1208  -2.4052
 JTM  H11   H   HCH2  0   0.209   17.1440   13.8087  -2.8859
 JTM  H12   H   HCH2  0   0.209   17.7857   13.6986  -1.2635
 JTM  H13   H   HCH2  0   0.205   15.4753   13.9304  -0.3315
 JTM  H14   H   HCH2  0   0.205   14.8307   14.0398  -1.9546
 JTM  H15   H   HCH2  0   0.205   15.7021   11.7479  -2.4579
 JTM  H16   H   HCH2  0   0.206   16.3530   11.6375  -0.8371
 JTM  H17   H   HCH2  0   0.205   14.0467   11.8732   0.1071
 JTM  H18   H   HCH2  0   0.206   13.3936   11.9882  -1.5122
 JTM  H19   H   HCH2  0   0.205   14.2542    9.6950  -2.0251
 JTM  H20   H   HCH2  0   0.206   14.9146    9.5793  -0.4087
 JTM  H21   H   HCH2  0   0.205   12.6161    9.8189   0.5511
 JTM  H22   H   HCH2  0   0.206   11.9521    9.9420  -1.0631
 JTM  H23   H   HCH2  0   0.205   12.7956    7.6482  -1.5913
 JTM  H24   H   HCH2  0   0.206   13.4750    7.5236   0.0166
 JTM  H25   H   HCH2  0   0.205   11.1929    7.7628   1.0075
 JTM  H26   H   HCH2  0   0.206   10.5054    7.9022  -0.5954
 JTM  H27   H   HCH2  0   0.206   11.3165    5.6106  -1.1572
 JTM  H28   H   HCH2  0   0.206   12.0405    5.4679   0.4295
 JTM  H29   H   HCH2  0   0.205    9.7971    5.6980   1.4920
 JTM  H30   H   HCH2  0   0.207    9.0554    5.8707  -0.0830
 JTM  H31   H   HCH2  0   0.207    9.7995    3.5879  -0.7164
 JTM  H32   H   HCH2  0   0.206   10.6221    3.4079   0.8175
 JTM  H33   H   HCH2  0   0.207    8.4717    3.6089   2.0336
 JTM  H34   H   HCH2  0   0.212    7.6163    3.8563   0.5267
 JTM  H35   H   HCH2  0   0.215    8.2286    1.5861  -0.2483
 JTM  H36   H   HCH2  0   0.225    9.2541    1.3569   1.1512
 JTM  H37   H   HCH1  0   0.218    7.2947    1.4832   2.6556
 JTM  H38   H   HOH1  0   0.439    5.7767    1.7501   0.3079
 JTM  H39   H   HCH1  0   0.227    7.0227   -0.5351   0.3883
 JTM  H40   H   HOH1  0   0.445    8.4275   -0.5672   2.8261
 JTM  H41   H   HCH1  0   0.261    5.7441   -0.4121   3.1483
 JTM  H42   H   HCH2  0   0.215    6.8552   -2.5956   3.0774
 JTM  H43   H   HCH2  0   0.227    5.0975   -2.7110   2.9548
 JTM  H44   H   HOH1  0   0.458    8.1869   -5.3735   0.1474
 JTM  H45   H   HOH1  0   0.450    6.7740   -5.0973  -2.5716
 JTM  H46   H   HOH1  0   0.454    0.9702   -3.4923   2.0078
 JTM  H47   H   HCH2  0   0.220    2.9430   -6.1922  -2.8126
 JTM  H48   H   HCH2  0   0.230    4.2984   -7.2743  -2.5067
 JTM  H49   H   HCR6  0   0.259    0.9072   -6.6682  -0.9579
 JTM  H50   H   HCR6  0   0.279   -0.6825   -8.4678  -0.4619
 JTM  H51   H   HCR6  0   0.280    2.1042  -11.3484  -1.9894
 JTM  H52   H   HCR6  0   0.264    3.6971   -9.5401  -2.4748
 JTM  H53   H   HNH1  0   0.392    4.6304   -0.9260   0.4609
 JTM  H54   H   HCH2  0   0.261    2.5420    0.8719   0.3744
 JTM  H55   H   HCH2  0   0.248    2.3612   -0.8654   0.3096
 JTM  H56   H   HCH2  0   0.218    0.8742   -0.7495   2.3557
 JTM  H57   H   HCH2  0   0.217    0.9879    0.9962   2.3073
 JTM  H58   H   HCH2  0   0.208   -0.0035    0.9713  -0.0094
 JTM  H59   H   HCH2  0   0.208   -0.1458   -0.7719   0.0911
 JTM  H60   H   HCH2  0   0.207   -1.6306   -0.5258   2.0985
 JTM  H61   H   HCH2  0   0.207   -1.4901    1.2146   1.9856
 JTM  H62   H   HCH2  0   0.206   -2.5419    1.1475  -0.2892
 JTM  H63   H   HCH2  0   0.206   -2.6944   -0.5924  -0.1632
 JTM  H64   H   HCH2  0   0.206   -4.1459   -0.3155   1.8605
 JTM  H65   H   HCH2  0   0.206   -3.9902    1.4228   1.7352
 JTM  H66   H   HCH2  0   0.206   -5.0783    1.3566  -0.5197
 JTM  H67   H   HCH2  0   0.206   -5.2390   -0.3820  -0.3899
 JTM  H68   H   HCH2  0   0.206   -6.6647   -0.0966   1.6498
 JTM  H69   H   HCH2  0   0.206   -6.5014    1.6411   1.5226
 JTM  H70   H   HCH2  0   0.206   -7.6133    1.5816  -0.7196
 JTM  H71   H   HCH2  0   0.206   -7.7780   -0.1566  -0.5921
 JTM  H72   H   HCH2  0   0.206   -9.1862    0.1282   1.4598
 JTM  H73   H   HCH2  0   0.206   -9.0205    1.8659   1.3339
 JTM  H74   H   HCH2  0   0.206  -10.1479    1.8121  -0.9003
 JTM  H75   H   HCH2  0   0.206  -10.3123    0.0738  -0.7763
 JTM  H76   H   HCH2  0   0.206  -11.7097    0.3538   1.2839
 JTM  H77   H   HCH2  0   0.206  -11.5459    2.0919   1.1599
 JTM  H78   H   HCH2  0   0.206  -12.6821    2.0406  -1.0697
 JTM  H79   H   HCH2  0   0.206  -12.8431    0.3019  -0.9488
 JTM  H80   H   HCH2  0   0.206  -14.2351    0.5756   1.1165
 JTM  H81   H   HCH2  0   0.206  -14.0763    2.3144   0.9935
 JTM  H82   H   HCH2  0   0.206  -15.2167    2.2616  -1.2338
 JTM  H83   H   HCH2  0   0.206  -15.3715    0.5223  -1.1147
 JTM  H84   H   HCH2  0   0.206  -16.7619    0.7890   0.9528
 JTM  H85   H   HCH2  0   0.206  -16.6108    2.5285   0.8301
 JTM  H86   H   HCH2  0   0.206  -17.7520    2.4712  -1.3966
 JTM  H87   H   HCH2  0   0.206  -17.8980    0.7311  -1.2786
 JTM  H88   H   HCH2  0   0.206  -19.2902    0.9896   0.7889
 JTM  H89   H   HCH2  0   0.206  -19.1486    2.7300   0.6665
 JTM  H90   H   HCH2  0   0.206  -20.2880    2.6668  -1.5608
 JTM  H91   H   HCH2  0   0.206  -20.4236    0.9258  -1.4439
 JTM  H92   H   HCH2  0   0.206  -21.8199    1.1743   0.6218
 JTM  H93   H   HCH2  0   0.206  -21.6891    2.9156   0.5007
 JTM  H94   H   HCH2  0   0.206  -22.8248    2.8473  -1.7279
 JTM  H95   H   HCH2  0   0.206  -22.9483    1.1052  -1.6139
 JTM  H96   H   HCH2  0   0.206  -24.3510    1.3398   0.4484
 JTM  H97   H   HCH2  0   0.206  -24.2316    3.0823   0.3320
 JTM  H98   H   HCH2  0   0.206  -25.3622    3.0123  -1.8994
 JTM  H99   H   HCH2  0   0.205  -25.4736    1.2691  -1.7911
 JTM  H100  H   HCH2  0   0.210  -26.8834    1.4872   0.2655
 JTM  H101  H   HCH2  0   0.210  -26.7757    3.2290   0.1563
 JTM  H102  H   HCH3  0   0.225  -28.9251    2.4149  -0.8315
 JTM  H103  H   HCH3  0   0.216  -27.9318    3.1688  -2.0758
 JTM  H104  H   HCH3  0   0.215  -28.0335    1.4137  -1.9732
 JTM  CAM   C   CH2   0  -0.127    5.9993   -2.3827   2.4284
 JTM  CBH   C   CH2   0  -0.409    8.4781    3.3492   0.9688

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
 JTM  CBT  CBS   single    1.522  0.020  1.522
 JTM  CBR  CBQ   single    1.523  0.020  1.523
 JTM  CBR  CBS   single    1.524  0.020  1.524
 JTM  CBQ  CBP   single    1.524  0.020  1.524
 JTM  CBO  CBP   single    1.523  0.020  1.523
 JTM  CBO  CBN   single    1.524  0.020  1.524
 JTM  CBN  CBM   single    1.523  0.020  1.523
 JTM  CBM  CBL   single    1.524  0.020  1.524
 JTM  CBL  CBK   single    1.523  0.020  1.523
 JTM  CBK  CBJ   single    1.524  0.020  1.524
 JTM  CBJ  CBI   single    1.523  0.020  1.523
 JTM  OAR  CAQ   single    1.409  0.020  1.409
 JTM  CBI  CBH   single    1.524  0.020  1.524
 JTM  CBH  CBG   single    1.524  0.020  1.524
 JTM  CAQ  CBG   single    1.527  0.020  1.527
 JTM  CAQ  CAP   single    1.542  0.020  1.542
 JTM  CCA  CCB   single    1.524  0.020  1.524
 JTM  CCA  CBZ   single    1.524  0.020  1.524
 JTM  CAP  OAS   single    1.409  0.020  1.409
 JTM  CAP  CAN   single    1.544  0.020  1.544
 JTM  O5   C6    single    1.406  0.020  1.406
 JTM  CBY  CBZ   single    1.524  0.020  1.524
 JTM  CBY  CBX   single    1.523  0.020  1.523
 JTM  CCB  CCC   single    1.524  0.020  1.524
 JTM  O3   C5    single    1.405  0.020  1.405
 JTM  CBW  CBX   single    1.523  0.020  1.523
 JTM  CBW  CBV   single    1.523  0.020  1.523
 JTM  NAO  CAN   single    1.444  0.020  1.444
 JTM  NAO  CBE   single    1.344  0.020  1.344
 JTM  C5   C6    single    1.525  0.020  1.525
 JTM  C5   C4    single    1.527  0.020  1.527
 JTM  CCS  CCR   single    1.523  0.020  1.523
 JTM  CAN  CAM   single    1.522  0.020  1.522
 JTM  CL   CAX   single    1.734  0.020  1.734
 JTM  C6   C1    single    1.533  0.020  1.533
 JTM  O1   CAM   single    1.414  0.020  1.414
 JTM  O1   C1    single    1.389  0.020  1.389
 JTM  CCD  CCC   single    1.524  0.020  1.524
 JTM  CCD  CCE   single    1.524  0.020  1.524
 JTM  CBU  CBV   single    1.520  0.020  1.520
 JTM  CBU  CBE   single    1.514  0.020  1.514
 JTM  CAY  CAX   aromatic  1.384  0.020  1.384
 JTM  CAY  CAZ   aromatic  1.389  0.020  1.389
 JTM  CCR  CCQ   single    1.524  0.020  1.524
 JTM  CBE  OBF   double    1.223  0.020  1.223
 JTM  CAX  CAW   aromatic  1.388  0.020  1.388
 JTM  C1   O2    single    1.402  0.020  1.402
 JTM  C4   O4    single    1.407  0.020  1.407
 JTM  C4   C3    single    1.525  0.020  1.525
 JTM  CAZ  CAU   aromatic  1.389  0.020  1.389
 JTM  CCE  CCF   single    1.524  0.020  1.524
 JTM  CAW  CAV   aromatic  1.385  0.020  1.385
 JTM  O4   CAT   single    1.411  0.020  1.411
 JTM  CAU  CAV   aromatic  1.394  0.020  1.394
 JTM  CAU  CAT   single    1.503  0.020  1.503
 JTM  C3   O2    single    1.418  0.020  1.418
 JTM  C3   C2    single    1.513  0.020  1.513
 JTM  CCQ  CCP   single    1.524  0.020  1.524
 JTM  CCF  CCG   single    1.524  0.020  1.524
 JTM  CCP  CCO   single    1.524  0.020  1.524
 JTM  C2   O6    single    1.408  0.020  1.408
 JTM  CCG  CCH   single    1.524  0.020  1.524
 JTM  CCO  CCN   single    1.524  0.020  1.524
 JTM  CCH  CCI   single    1.524  0.020  1.524
 JTM  CCN  CCM   single    1.524  0.020  1.524
 JTM  CCM  CCL   single    1.524  0.020  1.524
 JTM  CCI  CCJ   single    1.524  0.020  1.524
 JTM  CCJ  CCK   single    1.524  0.020  1.524
 JTM  CCK  CCL   single    1.524  0.020  1.524
 JTM  C1   H1    single    0.970  0.020  1.090
 JTM  C2   H2    single    0.970  0.020  1.090
 JTM  C2   H3    single    0.970  0.020  1.090
 JTM  C3   H4    single    0.970  0.020  1.090
 JTM  C4   H5    single    0.970  0.020  1.090
 JTM  C5   H6    single    0.970  0.020  1.090
 JTM  C6   H7    single    0.970  0.020  1.090
 JTM  CBT  H8    single    0.970  0.020  1.090
 JTM  CBT  H9    single    0.970  0.020  1.090
 JTM  CBT  H10   single    0.970  0.020  1.090
 JTM  CBS  H11   single    0.970  0.020  1.090
 JTM  CBS  H12   single    0.970  0.020  1.090
 JTM  CBR  H13   single    0.970  0.020  1.090
 JTM  CBR  H14   single    0.970  0.020  1.090
 JTM  CBQ  H15   single    0.970  0.020  1.090
 JTM  CBQ  H16   single    0.970  0.020  1.090
 JTM  CBP  H17   single    0.970  0.020  1.090
 JTM  CBP  H18   single    0.970  0.020  1.090
 JTM  CBO  H19   single    0.970  0.020  1.090
 JTM  CBO  H20   single    0.970  0.020  1.090
 JTM  CBN  H21   single    0.970  0.020  1.090
 JTM  CBN  H22   single    0.970  0.020  1.090
 JTM  CBM  H23   single    0.970  0.020  1.090
 JTM  CBM  H24   single    0.970  0.020  1.090
 JTM  CBL  H25   single    0.970  0.020  1.090
 JTM  CBL  H26   single    0.970  0.020  1.090
 JTM  CBK  H27   single    0.970  0.020  1.090
 JTM  CBK  H28   single    0.970  0.020  1.090
 JTM  CBJ  H29   single    0.970  0.020  1.090
 JTM  CBJ  H30   single    0.970  0.020  1.090
 JTM  CBI  H31   single    0.970  0.020  1.090
 JTM  CBI  H32   single    0.970  0.020  1.090
 JTM  CBH  H33   single    0.970  0.020  1.090
 JTM  CBH  H34   single    0.970  0.020  1.090
 JTM  CBG  H35   single    0.970  0.020  1.090
 JTM  CBG  H36   single    0.970  0.020  1.090
 JTM  CAQ  H37   single    0.970  0.020  1.090
 JTM  OAR  H38   single    0.850  0.020  0.980
 JTM  CAP  H39   single    0.970  0.020  1.090
 JTM  OAS  H40   single    0.850  0.020  0.980
 JTM  CAN  H41   single    0.970  0.020  1.090
 JTM  CAM  H42   single    0.970  0.020  1.090
 JTM  CAM  H43   single    0.970  0.020  1.090
 JTM  O5   H44   single    0.850  0.020  0.980
 JTM  O3   H45   single    0.850  0.020  0.980
 JTM  O6   H46   single    0.850  0.020  0.980
 JTM  CAT  H47   single    0.970  0.020  1.090
 JTM  CAT  H48   single    0.970  0.020  1.090
 JTM  CAV  H49   single    0.930  0.020  1.080
 JTM  CAW  H50   single    0.930  0.020  1.080
 JTM  CAY  H51   single    0.930  0.020  1.080
 JTM  CAZ  H52   single    0.930  0.020  1.080
 JTM  NAO  H53   single    0.860  0.020  1.020
 JTM  CBU  H54   single    0.970  0.020  1.090
 JTM  CBU  H55   single    0.970  0.020  1.090
 JTM  CBV  H56   single    0.970  0.020  1.090
 JTM  CBV  H57   single    0.970  0.020  1.090
 JTM  CBW  H58   single    0.970  0.020  1.090
 JTM  CBW  H59   single    0.970  0.020  1.090
 JTM  CBX  H60   single    0.970  0.020  1.090
 JTM  CBX  H61   single    0.970  0.020  1.090
 JTM  CBY  H62   single    0.970  0.020  1.090
 JTM  CBY  H63   single    0.970  0.020  1.090
 JTM  CBZ  H64   single    0.970  0.020  1.090
 JTM  CBZ  H65   single    0.970  0.020  1.090
 JTM  CCA  H66   single    0.970  0.020  1.090
 JTM  CCA  H67   single    0.970  0.020  1.090
 JTM  CCB  H68   single    0.970  0.020  1.090
 JTM  CCB  H69   single    0.970  0.020  1.090
 JTM  CCC  H70   single    0.970  0.020  1.090
 JTM  CCC  H71   single    0.970  0.020  1.090
 JTM  CCD  H72   single    0.970  0.020  1.090
 JTM  CCD  H73   single    0.970  0.020  1.090
 JTM  CCE  H74   single    0.970  0.020  1.090
 JTM  CCE  H75   single    0.970  0.020  1.090
 JTM  CCF  H76   single    0.970  0.020  1.090
 JTM  CCF  H77   single    0.970  0.020  1.090
 JTM  CCG  H78   single    0.970  0.020  1.090
 JTM  CCG  H79   single    0.970  0.020  1.090
 JTM  CCH  H80   single    0.970  0.020  1.090
 JTM  CCH  H81   single    0.970  0.020  1.090
 JTM  CCI  H82   single    0.970  0.020  1.090
 JTM  CCI  H83   single    0.970  0.020  1.090
 JTM  CCJ  H84   single    0.970  0.020  1.090
 JTM  CCJ  H85   single    0.970  0.020  1.090
 JTM  CCK  H86   single    0.970  0.020  1.090
 JTM  CCK  H87   single    0.970  0.020  1.090
 JTM  CCL  H88   single    0.970  0.020  1.090
 JTM  CCL  H89   single    0.970  0.020  1.090
 JTM  CCM  H90   single    0.970  0.020  1.090
 JTM  CCM  H91   single    0.970  0.020  1.090
 JTM  CCN  H92   single    0.970  0.020  1.090
 JTM  CCN  H93   single    0.970  0.020  1.090
 JTM  CCO  H94   single    0.970  0.020  1.090
 JTM  CCO  H95   single    0.970  0.020  1.090
 JTM  CCP  H96   single    0.970  0.020  1.090
 JTM  CCP  H97   single    0.970  0.020  1.090
 JTM  CCQ  H98   single    0.970  0.020  1.090
 JTM  CCQ  H99   single    0.970  0.020  1.090
 JTM  CCR  H100  single    0.970  0.020  1.090
 JTM  CCR  H101  single    0.970  0.020  1.090
 JTM  CCS  H102  single    0.970  0.020  1.090
 JTM  CCS  H103  single    0.970  0.020  1.090
 JTM  CCS  H104  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
 JTM  H1    C1   O2    104.95  3.000
 JTM  H1    C1   O1    110.73  3.000
 JTM  O2    C1   O1    112.30  3.000
 JTM  H1    C1   C6    109.83  3.000
 JTM  O2    C1   C6    110.13  3.000
 JTM  O1    C1   C6    108.85  3.000
 JTM  H3    C2   H2    107.29  3.000
 JTM  H3    C2   O6    111.77  3.000
 JTM  H2    C2   O6    111.61  3.000
 JTM  H3    C2   C3    110.06  3.000
 JTM  H2    C2   C3    107.74  3.000
 JTM  O6    C2   C3    108.30  3.000
 JTM  H4    C3   O2    110.62  3.000
 JTM  H4    C3   C4    106.85  3.000
 JTM  O2    C3   C4    110.76  3.000
 JTM  H4    C3   C2    107.28  3.000
 JTM  O2    C3   C2    108.19  3.000
 JTM  C4    C3   C2    113.10  3.000
 JTM  H5    C4   O4    110.38  3.000
 JTM  H5    C4   C5    108.82  3.000
 JTM  O4    C4   C5    113.13  3.000
 JTM  H5    C4   C3    108.42  3.000
 JTM  O4    C4   C3    108.14  3.000
 JTM  C5    C4   C3    107.82  3.000
 JTM  H6    C5   O3    110.36  3.000
 JTM  H6    C5   C6    108.59  3.000
 JTM  O3    C5   C6    111.93  3.000
 JTM  H6    C5   C4    106.89  3.000
 JTM  C6    C5   C4    109.52  3.000
 JTM  O3    C5   C4    109.41  3.000
 JTM  H7    C6   O5    110.92  3.000
 JTM  H7    C6   C5    108.22  3.000
 JTM  O5    C6   C5    108.13  3.000
 JTM  H7    C6   C1    106.81  3.000
 JTM  C5    C6   C1    110.40  3.000
 JTM  O5    C6   C1    112.30  3.000
 JTM  H10   CBT  H9    107.63  3.000
 JTM  H10   CBT  H8    107.47  3.000
 JTM  H9    CBT  H8    107.60  3.000
 JTM  H10   CBT  CBS   111.06  3.000
 JTM  H9    CBT  CBS   111.68  3.000
 JTM  H8    CBT  CBS   111.21  3.000
 JTM  H12   CBS  H11   106.00  3.000
 JTM  H12   CBS  CBR   109.28  3.000
 JTM  H11   CBS  CBR   109.33  3.000
 JTM  H12   CBS  CBT   109.67  3.000
 JTM  H11   CBS  CBT   109.50  3.000
 JTM  CBR   CBS  CBT   112.84  3.000
 JTM  H14   CBR  H13   105.94  3.000
 JTM  H14   CBR  CBQ   109.35  3.000
 JTM  H13   CBR  CBQ   109.35  3.000
 JTM  H14   CBR  CBS   109.30  3.000
 JTM  H13   CBR  CBS   109.21  3.000
 JTM  CBQ   CBR  CBS   113.42  3.000
 JTM  H16   CBQ  H15   105.97  3.000
 JTM  H16   CBQ  CBP   109.34  3.000
 JTM  H15   CBQ  CBP   109.34  3.000
 JTM  H16   CBQ  CBR   109.37  3.000
 JTM  H15   CBQ  CBR   109.33  3.000
 JTM  CBP   CBQ  CBR   113.23  3.000
 JTM  H18   CBP  H17   105.95  3.000
 JTM  H18   CBP  CBO   109.32  3.000
 JTM  H17   CBP  CBO   109.31  3.000
 JTM  H18   CBP  CBQ   109.33  3.000
 JTM  H17   CBP  CBQ   109.28  3.000
 JTM  CBO   CBP  CBQ   113.38  3.000
 JTM  H20   CBO  H19   105.97  3.000
 JTM  H20   CBO  CBN   109.34  3.000
 JTM  H19   CBO  CBN   109.35  3.000
 JTM  H20   CBO  CBP   109.36  3.000
 JTM  H19   CBO  CBP   109.33  3.000
 JTM  CBN   CBO  CBP   113.23  3.000
 JTM  H22   CBN  H21   105.95  3.000
 JTM  H22   CBN  CBM   109.32  3.000
 JTM  H21   CBN  CBM   109.31  3.000
 JTM  H22   CBN  CBO   109.34  3.000
 JTM  H21   CBN  CBO   109.28  3.000
 JTM  CBM   CBN  CBO   113.37  3.000
 JTM  H24   CBM  H23   105.97  3.000
 JTM  H24   CBM  CBL   109.31  3.000
 JTM  H23   CBM  CBL   109.38  3.000
 JTM  H24   CBM  CBN   109.36  3.000
 JTM  H23   CBM  CBN   109.32  3.000
 JTM  CBL   CBM  CBN   113.24  3.000
 JTM  H26   CBL  H25   105.94  3.000
 JTM  H26   CBL  CBK   109.31  3.000
 JTM  H25   CBL  CBK   109.33  3.000
 JTM  H26   CBL  CBM   109.38  3.000
 JTM  H25   CBL  CBM   109.25  3.000
 JTM  CBK   CBL  CBM   113.37  3.000
 JTM  H28   CBK  H27   105.96  3.000
 JTM  H28   CBK  CBJ   109.25  3.000
 JTM  H27   CBK  CBJ   109.46  3.000
 JTM  H28   CBK  CBL   109.36  3.000
 JTM  H27   CBK  CBL   109.31  3.000
 JTM  CBJ   CBK  CBL   113.24  3.000
 JTM  H30   CBJ  H29   105.93  3.000
 JTM  H30   CBJ  CBI   109.31  3.000
 JTM  H29   CBJ  CBI   109.35  3.000
 JTM  H30   CBJ  CBK   109.46  3.000
 JTM  H29   CBJ  CBK   109.17  3.000
 JTM  CBI   CBJ  CBK   113.36  3.000
 JTM  H32   CBI  H31   105.96  3.000
 JTM  H32   CBI  CBH   109.24  3.000
 JTM  H31   CBI  CBH   109.59  3.000
 JTM  H32   CBI  CBJ   109.39  3.000
 JTM  H31   CBI  CBJ   109.27  3.000
 JTM  CBH   CBI  CBJ   113.14  3.000
 JTM  H36   CBG  H35   106.09  3.000
 JTM  H36   CBG  CAQ   109.13  3.000
 JTM  H35   CBG  CAQ   109.22  3.000
 JTM  H36   CBG  CBH   109.06  3.000
 JTM  H35   CBG  CBH   109.62  3.000
 JTM  CAQ   CBG  CBH   113.45  3.000
 JTM  H37   CAQ  CAP   107.13  3.000
 JTM  H37   CAQ  OAR   104.84  3.000
 JTM  CAP   CAQ  OAR   112.82  3.000
 JTM  H37   CAQ  CBG   108.33  3.000
 JTM  CAP   CAQ  CBG   111.67  3.000
 JTM  OAR   CAQ  CBG   111.62  3.000
 JTM  H38   OAR  CAQ   108.49  3.000
 JTM  H39   CAP  CAN   108.43  3.000
 JTM  H39   CAP  OAS   105.49  3.000
 JTM  CAN   CAP  OAS   111.03  3.000
 JTM  H39   CAP  CAQ   108.91  3.000
 JTM  CAN   CAP  CAQ   113.04  3.000
 JTM  OAS   CAP  CAQ   109.63  3.000
 JTM  H40   OAS  CAP   108.77  3.000
 JTM  H41   CAN  NAO   107.32  3.000
 JTM  H41   CAN  CAM   106.66  3.000
 JTM  NAO   CAN  CAM   109.16  3.000
 JTM  H41   CAN  CAP   109.04  3.000
 JTM  CAM   CAN  CAP   113.34  3.000
 JTM  NAO   CAN  CAP   111.04  3.000
 JTM  CAM   O1   C1    114.70  3.000
 JTM  H44   O5   C6    108.88  3.000
 JTM  H45   O3   C5    107.90  3.000
 JTM  C3    O2   C1    114.60  3.000
 JTM  H46   O6   C2    108.05  3.000
 JTM  CAT   O4   C4    117.03  3.000
 JTM  H48   CAT  H47   106.98  3.000
 JTM  H48   CAT  CAU   109.97  3.000
 JTM  H47   CAT  CAU   109.33  3.000
 JTM  H48   CAT  O4    111.59  3.000
 JTM  H47   CAT  O4    110.42  3.000
 JTM  CAU   CAT  O4    108.53  3.000
 JTM  CAZ   CAU  CAV   118.55  3.000
 JTM  CAV   CAU  CAT   120.44  3.000
 JTM  CAZ   CAU  CAT   121.01  3.000
 JTM  H49   CAV  CAW   118.76  3.000
 JTM  H49   CAV  CAU   120.12  3.000
 JTM  CAW   CAV  CAU   121.11  3.000
 JTM  H50   CAW  CAX   120.60  3.000
 JTM  H50   CAW  CAV   120.33  3.000
 JTM  CAX   CAW  CAV   119.07  3.000
 JTM  CAY   CAX  CL    119.55  3.000
 JTM  CAY   CAX  CAW   121.08  3.000
 JTM  CL    CAX  CAW   119.37  3.000
 JTM  H51   CAY  CAZ   120.33  3.000
 JTM  H51   CAY  CAX   120.71  3.000
 JTM  CAZ   CAY  CAX   118.95  3.000
 JTM  H52   CAZ  CAY   118.85  3.000
 JTM  H52   CAZ  CAU   119.92  3.000
 JTM  CAY   CAZ  CAU   121.23  3.000
 JTM  H53   NAO  CBE   118.30  3.000
 JTM  H53   NAO  CAN   117.36  3.000
 JTM  CBE   NAO  CAN   124.21  3.000
 JTM  CBU   CBE  OBF   122.41  3.000
 JTM  OBF   CBE  NAO   122.94  3.000
 JTM  CBU   CBE  NAO   114.65  3.000
 JTM  H55   CBU  H54   105.96  3.000
 JTM  H55   CBU  CBV   109.92  3.000
 JTM  H54   CBU  CBV   109.95  3.000
 JTM  H55   CBU  CBE   109.37  3.000
 JTM  H54   CBU  CBE   108.15  3.000
 JTM  CBV   CBU  CBE   113.22  3.000
 JTM  H57   CBV  H56   106.38  3.000
 JTM  H57   CBV  CBW   109.38  3.000
 JTM  H56   CBV  CBW   109.06  3.000
 JTM  H57   CBV  CBU   109.81  3.000
 JTM  H56   CBV  CBU   109.39  3.000
 JTM  CBW   CBV  CBU   112.63  3.000
 JTM  H59   CBW  H58   106.14  3.000
 JTM  H59   CBW  CBX   109.58  3.000
 JTM  H58   CBW  CBX   109.39  3.000
 JTM  H59   CBW  CBV   109.41  3.000
 JTM  H58   CBW  CBV   109.77  3.000
 JTM  CBX   CBW  CBV   112.36  3.000
 JTM  H61   CBX  H60   105.94  3.000
 JTM  H61   CBX  CBY   109.19  3.000
 JTM  H60   CBX  CBY   109.22  3.000
 JTM  H61   CBX  CBW   109.20  3.000
 JTM  H60   CBX  CBW   109.25  3.000
 JTM  CBY   CBX  CBW   113.75  3.000
 JTM  H63   CBY  H62   106.07  3.000
 JTM  H63   CBY  CBZ   109.53  3.000
 JTM  H62   CBY  CBZ   109.39  3.000
 JTM  H63   CBY  CBX   109.42  3.000
 JTM  H62   CBY  CBX   109.41  3.000
 JTM  CBZ   CBY  CBX   112.81  3.000
 JTM  H65   CBZ  H64   105.95  3.000
 JTM  H65   CBZ  CCA   109.19  3.000
 JTM  H64   CBZ  CCA   109.24  3.000
 JTM  H65   CBZ  CBY   109.26  3.000
 JTM  H64   CBZ  CBY   109.27  3.000
 JTM  CCA   CBZ  CBY   113.65  3.000
 JTM  H67   CCA  H66   106.04  3.000
 JTM  H67   CCA  CCB   109.47  3.000
 JTM  H66   CCA  CCB   109.39  3.000
 JTM  H67   CCA  CBZ   109.39  3.000
 JTM  H66   CCA  CBZ   109.36  3.000
 JTM  CCB   CCA  CBZ   112.96  3.000
 JTM  H69   CCB  H68   105.96  3.000
 JTM  H69   CCB  CCC   109.22  3.000
 JTM  H68   CCB  CCC   109.25  3.000
 JTM  H69   CCB  CCA   109.31  3.000
 JTM  H68   CCB  CCA   109.29  3.000
 JTM  CCC   CCB  CCA   113.54  3.000
 JTM  H71   CCC  H70   106.02  3.000
 JTM  H71   CCC  CCD   109.43  3.000
 JTM  H70   CCC  CCD   109.38  3.000
 JTM  H71   CCC  CCB   109.35  3.000
 JTM  H70   CCC  CCB   109.34  3.000
 JTM  CCD   CCC  CCB   113.07  3.000
 JTM  H73   CCD  H72   105.97  3.000
 JTM  H73   CCD  CCE   109.25  3.000
 JTM  H72   CCD  CCE   109.25  3.000
 JTM  H73   CCD  CCC   109.34  3.000
 JTM  H72   CCD  CCC   109.30  3.000
 JTM  CCE   CCD  CCC   113.44  3.000
 JTM  H75   CCE  H74   106.01  3.000
 JTM  H75   CCE  CCF   109.40  3.000
 JTM  H74   CCE  CCF   109.38  3.000
 JTM  H75   CCE  CCD   109.33  3.000
 JTM  H74   CCE  CCD   109.32  3.000
 JTM  CCF   CCE  CCD   113.16  3.000
 JTM  H77   CCF  H76   105.98  3.000
 JTM  H77   CCF  CCG   109.28  3.000
 JTM  H76   CCF  CCG   109.26  3.000
 JTM  H77   CCF  CCE   109.37  3.000
 JTM  H76   CCF  CCE   109.32  3.000
 JTM  CCG   CCF  CCE   113.37  3.000
 JTM  H79   CCG  H78   106.00  3.000
 JTM  H79   CCG  CCH   109.38  3.000
 JTM  H78   CCG  CCH   109.38  3.000
 JTM  H79   CCG  CCF   109.30  3.000
 JTM  H78   CCG  CCF   109.31  3.000
 JTM  CCH   CCG  CCF   113.22  3.000
 JTM  H81   CCH  H80   105.99  3.000
 JTM  H81   CCH  CCI   109.30  3.000
 JTM  H80   CCH  CCI   109.26  3.000
 JTM  H81   CCH  CCG   109.39  3.000
 JTM  H80   CCH  CCG   109.33  3.000
 JTM  CCI   CCH  CCG   113.31  3.000
 JTM  H83   CCI  H82   105.99  3.000
 JTM  H83   CCI  CCJ   109.36  3.000
 JTM  H82   CCI  CCJ   109.37  3.000
 JTM  H83   CCI  CCH   109.29  3.000
 JTM  H82   CCI  CCH   109.30  3.000
 JTM  CCJ   CCI  CCH   113.27  3.000
 JTM  H85   CCJ  H84   105.99  3.000
 JTM  H85   CCJ  CCK   109.32  3.000
 JTM  H84   CCJ  CCK   109.26  3.000
 JTM  H85   CCJ  CCI   109.40  3.000
 JTM  H84   CCJ  CCI   109.34  3.000
 JTM  CCK   CCJ  CCI   113.27  3.000
 JTM  H87   CCK  H86   105.98  3.000
 JTM  H87   CCK  CCL   109.35  3.000
 JTM  H86   CCK  CCL   109.37  3.000
 JTM  H87   CCK  CCJ   109.27  3.000
 JTM  H86   CCK  CCJ   109.29  3.000
 JTM  CCL   CCK  CCJ   113.31  3.000
 JTM  H89   CCL  H88   106.00  3.000
 JTM  H89   CCL  CCM   109.33  3.000
 JTM  H88   CCL  CCM   109.27  3.000
 JTM  H89   CCL  CCK   109.41  3.000
 JTM  H88   CCL  CCK   109.34  3.000
 JTM  CCM   CCL  CCK   113.24  3.000
 JTM  H91   CCM  H90   105.98  3.000
 JTM  H91   CCM  CCN   109.33  3.000
 JTM  H90   CCM  CCN   109.38  3.000
 JTM  H91   CCM  CCL   109.26  3.000
 JTM  H90   CCM  CCL   109.29  3.000
 JTM  CCN   CCM  CCL   113.33  3.000
 JTM  H93   CCN  H92   106.00  3.000
 JTM  H93   CCN  CCO   109.34  3.000
 JTM  H92   CCN  CCO   109.27  3.000
 JTM  H93   CCN  CCM   109.42  3.000
 JTM  H92   CCN  CCM   109.35  3.000
 JTM  CCO   CCN  CCM   113.21  3.000
 JTM  H95   CCO  H94   105.98  3.000
 JTM  H95   CCO  CCP   109.32  3.000
 JTM  H94   CCO  CCP   109.38  3.000
 JTM  H95   CCO  CCN   109.26  3.000
 JTM  H94   CCO  CCN   109.28  3.000
 JTM  CCP   CCO  CCN   113.35  3.000
 JTM  H97   CCP  H96   106.00  3.000
 JTM  H97   CCP  CCQ   109.35  3.000
 JTM  H96   CCP  CCQ   109.28  3.000
 JTM  H97   CCP  CCO   109.42  3.000
 JTM  H96   CCP  CCO   109.34  3.000
 JTM  CCQ   CCP  CCO   113.19  3.000
 JTM  H99   CCQ  H98   105.96  3.000
 JTM  H99   CCQ  CCR   109.25  3.000
 JTM  H98   CCQ  CCR   109.32  3.000
 JTM  H99   CCQ  CCP   109.30  3.000
 JTM  H98   CCQ  CCP   109.31  3.000
 JTM  CCR   CCQ  CCP   113.42  3.000
 JTM  H101  CCR  H100  106.01  3.000
 JTM  H101  CCR  CCS   109.63  3.000
 JTM  H100  CCR  CCS   109.60  3.000
 JTM  H101  CCR  CCQ   109.36  3.000
 JTM  H100  CCR  CCQ   109.27  3.000
 JTM  CCS   CCR  CCQ   112.74  3.000
 JTM  H104  CCS  H103  107.54  3.000
 JTM  H104  CCS  H102  107.58  3.000
 JTM  H103  CCS  H102  107.67  3.000
 JTM  H104  CCS  CCR   111.05  3.000
 JTM  H103  CCS  CCR   111.07  3.000
 JTM  H102  CCS  CCR   111.74  3.000
 JTM  H43   CAM  H42   107.50  3.000
 JTM  H43   CAM  O1    111.17  3.000
 JTM  H42   CAM  O1    110.67  3.000
 JTM  H43   CAM  CAN   107.45  3.000
 JTM  H42   CAM  CAN   111.26  3.000
 JTM  O1    CAM  CAN   108.75  3.000
 JTM  H34   CBH  H33   106.16  3.000
 JTM  H34   CBH  CBG   110.11  3.000
 JTM  H33   CBH  CBG   109.42  3.000
 JTM  H34   CBH  CBI   109.43  3.000
 JTM  H33   CBH  CBI   108.89  3.000
 JTM  CBG   CBH  CBI   112.61  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
 JTM  CONST_01  CAX   CAY  CAZ  CAU     0.00   0.0  0
 JTM  CONST_02  CAX   CAW  CAV  CAU     0.00   0.0  0
 JTM  CONST_03  CAY   CAX  CAW  CAV     0.00   0.0  0
 JTM  CONST_04  CAY   CAZ  CAU  CAV     0.00   0.0  0
 JTM  CONST_05  CAZ   CAY  CAX  CAW     0.00   0.0  0
 JTM  CONST_06  CAZ   CAU  CAV  CAW     0.00   0.0  0
 JTM  CONST_07  CAY   CAZ  CAU  CAT   180.00   0.0  0
 JTM  CONST_08  CAW   CAV  CAU  CAT   180.00   0.0  0
 JTM  CONST_09  CL    CAX  CAW  CAV   180.00   0.0  0
 JTM  CONST_10  CAZ   CAY  CAX  CL    180.00   0.0  0
 JTM  CONST_11  H51   CAY  CAZ  CAU   180.00   0.0  0
 JTM  CONST_12  H50   CAW  CAV  CAU   180.00   0.0  0
 JTM  CONST_13  H52   CAZ  CAU  CAV   180.00   0.0  0
 JTM  CONST_14  H49   CAV  CAW  CAX   180.00   0.0  0
 JTM  CONST_15  CBU   CBE  NAO  CAN   180.00   0.0  0
 JTM  CONST_16  OBF   CBE  NAO  CAN     0.00   0.0  0
 JTM  CONST_17  H53   NAO  CBE  OBF   180.00   0.0  0
 JTM  Var_01    CAU   CAT  O4   C4   -150.43  30.0  3
 JTM  Var_02    CAZ   CAU  CAT  O4   -122.57  30.0  2
 JTM  Var_03    CAN   CAM  O1   C1   -158.51  30.0  3
 JTM  Var_04    CBQ   CBR  CBS  CBT   179.92  30.0  1
 JTM  Var_05    CBP   CBQ  CBR  CBS   179.73  30.0  3
 JTM  Var_06    CBO   CBP  CBQ  CBR   179.82  30.0  3
 JTM  Var_07    CBN   CBO  CBP  CBQ   179.71  30.0  1
 JTM  Var_08    CBM   CBN  CBO  CBP   179.72  30.0  3
 JTM  Var_09    CBL   CBM  CBN  CBO   179.38  30.0  3
 JTM  Var_10    CBK   CBL  CBM  CBN   179.45  30.0  3
 JTM  Var_11    CBJ   CBK  CBL  CBM   178.49  30.0  3
 JTM  Var_12    CBI   CBJ  CBK  CBL   178.90  30.0  3
 JTM  Var_13    CBH   CBI  CBJ  CBK   176.65  30.0  3
 JTM  Var_14    CBG   CBH  CBI  CBJ   177.98  30.0  3
 JTM  Var_15    CAQ   CBG  CBH  CBI   172.67  30.0  3
 JTM  Var_16    CBV   CBU  CBE  NAO   161.00  30.0  2
 JTM  Var_17    CBW   CBV  CBU  CBE  -176.12  30.0  3
 JTM  Var_18    CBX   CBW  CBV  CBU  -178.40  30.0  2
 JTM  Var_19    CBY   CBX  CBW  CBV  -179.47  30.0  3
 JTM  Var_20    CBZ   CBY  CBX  CBW  -179.29  30.0  1
 JTM  Var_21    CCA   CBZ  CBY  CBX   179.86  30.0  3
 JTM  Var_22    CCB   CCA  CBZ  CBY  -179.71  30.0  1
 JTM  Var_23    CCC   CCB  CCA  CBZ   179.84  30.0  3
 JTM  Var_24    CCD   CCC  CCB  CCA  -179.94  30.0  3
 JTM  Var_25    CCE   CCD  CCC  CCB   179.92  30.0  1
 JTM  Var_26    CCF   CCE  CCD  CCC   179.92  30.0  3
 JTM  Var_27    CCG   CCF  CCE  CCD  -179.97  30.0  3
 JTM  Var_28    CCH   CCG  CCF  CCE   179.83  30.0  3
 JTM  Var_29    CCI   CCH  CCG  CCF  -179.87  30.0  3
 JTM  Var_30    CCJ   CCI  CCH  CCG   179.76  30.0  3
 JTM  Var_31    CCK   CCJ  CCI  CCH  -179.78  30.0  3
 JTM  Var_32    CCL   CCK  CCJ  CCI   179.70  30.0  3
 JTM  Var_33    CCM   CCL  CCK  CCJ  -179.73  30.0  3
 JTM  Var_34    CCN   CCM  CCL  CCK   179.64  30.0  1
 JTM  Var_35    CCO   CCN  CCM  CCL  -179.72  30.0  1
 JTM  Var_36    CCP   CCO  CCN  CCM   179.57  30.0  1
 JTM  Var_37    CCQ   CCP  CCO  CCN  -179.77  30.0  1
 JTM  Var_38    CCR   CCQ  CCP  CCO   179.51  30.0  1
 JTM  Var_39    CCS   CCR  CCQ  CCP  -179.85  30.0  1
 JTM  Var_40    H8    CBT  CBS  CBR    59.43  30.0  3
 JTM  Var_41    H102  CCS  CCR  CCQ   179.55  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
 JTM  chir_01  C1   C6   O1   O2   negativ
 JTM  chir_02  C3   O2   C4   C2   negativ
 JTM  chir_03  C4   O4   C5   C3   positiv
 JTM  chir_04  C5   O3   C4   C6   negativ
 JTM  chir_05  C6   O5   C5   C1   positiv
 JTM  chir_06  CAQ  OAR  CBG  CAP  positiv
 JTM  chir_07  CAP  OAS  CAQ  CAN  positiv
 JTM  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
 JTM  plan-1  CAT  0.020
 JTM  plan-1  CAU  0.020
 JTM  plan-1  CAV  0.020
 JTM  plan-1  CAW  0.020
 JTM  plan-1  CAX  0.020
 JTM  plan-1  CL   0.020
 JTM  plan-1  CAY  0.020
 JTM  plan-1  CAZ  0.020
 JTM  plan-1  H49  0.020
 JTM  plan-1  H50  0.020
 JTM  plan-1  H51  0.020
 JTM  plan-1  H52  0.020
 JTM  plan-2  CAN  0.020
 JTM  plan-2  NAO  0.020
 JTM  plan-2  CBE  0.020
 JTM  plan-2  OBF  0.020
 JTM  plan-2  CBU  0.020
 JTM  plan-2  H53  0.020

