# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 02:49:50 2022
#   Inital geometry file: a 415 line input string
#   Ligand name: N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O
#
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
 J34  J34  'N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid'  ligand  186  91  .  2022-05-27  2022-05-27
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J34
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
 J34  O23  O  O      0  -0.660  -25.4330  -12.2228   3.5331
 J34  C12  C  C      0   0.630  -26.1418  -11.2627   3.8009
 J34  N2   N  NH1    0  -0.615  -25.6501  -10.1301   4.3739
 J34  C11  C  CH2    0  -0.292  -26.1079   -8.7711   4.1205
 J34  C10  C  CH2    0  -0.418  -25.7062   -8.2210   2.7558
 J34  C9   C  CH2    0  -0.399  -26.2662   -6.8119   2.5185
 J34  C8   C  CH2    0  -0.430  -27.7502   -6.8096   2.1555
 J34  C1   C  CH1    0  -0.181  -28.3559   -5.4150   2.1106
 J34  N    N  NH1    0  -0.652  -28.2071   -4.7476   3.3805
 J34  C2   C  C      0   0.712  -28.7544   -5.2312   4.5308
 J34  O6   O  O      0  -0.601  -29.5981   -6.1244   4.5445
 J34  N1   N  NH1    0  -0.587  -28.3288   -4.6021   5.6569
 J34  C3   C  CH1    0  -0.112  -28.4879   -5.1344   6.9984
 J34  C7   C  C      0   0.406  -28.1670   -4.0053   8.0055
 J34  O5   O  O      0  -0.636  -27.2322   -3.2401   7.6859
 J34  O4   O  OC    -1  -0.654  -28.7642   -4.0405   9.0964
 J34  C4   C  CH2    0  -0.505  -27.5594   -6.3356   7.2353
 J34  C5   C  CH2    0  -0.494  -27.7247   -7.0208   8.5811
 J34  C6   C  C      0   0.408  -26.8996   -8.3140   8.7617
 J34  O3   O  O      0  -0.661  -27.2948   -9.1028   9.6457
 J34  O2   O  OC    -1  -0.717  -25.8471   -8.4306   8.0989
 J34  C    C  C      0   0.368  -29.8116   -5.3420   1.5421
 J34  O1   O  OC    -1  -0.571  -30.1650   -6.2792   0.7943
 J34  O    O  O      0  -0.620  -30.4991   -4.3589   1.8603
 J34  N3   N  NH1    0  -0.680  -27.4930  -11.3197   3.5428
 J34  C13  C  CR6    0   0.242  -28.5557  -10.7851   4.2661
 J34  C18  C  CR6    0   0.242  -29.7885  -10.6456   3.6083
 J34  C17  C  CR16   0  -0.273  -30.8905  -10.1567   4.2836
 J34  C16  C  CR16   0  -0.261  -30.7861   -9.7957   5.6175
 J34  C15  C  CR16   0  -0.266  -29.5731   -9.9435   6.2755
 J34  C14  C  CR16   0  -0.249  -28.4687  -10.4479   5.6115
 J34  O7   O  O2     0  -0.524  -29.8972  -11.0428   2.3073
 J34  C19  C  CH2    0  -0.183  -29.5674  -10.0257   1.3679
 J34  C20  C  CH2    0  -0.308  -29.5856  -10.6415  -0.0218
 J34  N4   N  NH1    0  -0.623  -29.3341   -9.6365  -1.0267
 J34  C21  C  C      0   0.512  -28.0937   -9.2128  -1.3246
 J34  O22  O  O      0  -0.416  -27.0891   -9.6900  -0.8120
 J34  C22  C  CH2    0  -0.616  -28.0022   -8.0930  -2.3364
 J34  C23  C  CH2    0  -0.137  -27.7669   -6.7891  -1.5868
 J34  O8   O  O2     0  -0.460  -27.5590   -5.7353  -2.4934
 J34  C24  C  CH2    0  -0.179  -27.3708   -4.5203  -1.8100
 J34  C25  C  CH2    0  -0.176  -27.1292   -3.4116  -2.8138
 J34  O9   O  O2     0  -0.385  -26.9293   -2.2424  -2.0652
 J34  C26  C  CH2    0  -0.200  -26.6904   -1.0946  -2.8342
 J34  C27  C  CH2    0  -0.188  -26.5036    0.0444  -1.8534
 J34  O10  O  O2     0  -0.508  -26.2739    1.2237  -2.5754
 J34  C28  C  CH2    0  -0.203  -26.0892    2.3209  -1.7211
 J34  C29  C  CH2    0  -0.169  -25.8375    3.5539  -2.5625
 J34  O11  O  O2     0  -0.511  -25.6713    4.6192  -1.6673
 J34  C30  C  CH2    0  -0.129  -25.4026    5.8514  -2.2821
 J34  C31  C  CH2    0  -0.157  -25.2795    6.8778  -1.1732
 J34  O12  O  O2     0  -0.532  -24.9959    8.1267  -1.7501
 J34  C32  C  CH2    0  -0.164  -24.8743    9.1392  -0.7840
 J34  C33  C  CH2    0  -0.172  -24.5119   10.4295  -1.4896
 J34  O13  O  O2     0  -0.466  -24.4192   11.4207  -0.5041
 J34  C34  C  CH2    0  -0.153  -24.0145   12.6682  -0.9985
 J34  C35  C  CH2    0  -0.200  -23.9929   13.6287   0.1735
 J34  O14  O  O2     0  -0.494  -23.5489   14.8799  -0.2874
 J34  C36  C  CH2    0  -0.156  -23.5355   15.8465   0.7335
 J34  C37  C  CH2    0  -0.155  -22.9755   17.1392   0.1720
 J34  O15  O  O2     0  -0.499  -23.0090   18.0834   1.2086
 J34  C38  C  CH2    0  -0.166  -22.4889   19.3380   0.8600
 J34  C39  C  CH2    0  -0.181  -22.6549   20.2322   2.0725
 J34  O16  O  O2     0  -0.552  -22.1255   21.4965   1.7719
 J34  C40  C  CH2    0  -0.176  -22.2881   22.3955   2.8382
 J34  C41  C  CH2    0  -0.151  -21.6552   23.7194   2.4579
 J34  O17  O  O2     0  -0.422  -21.8667   24.5931   3.5337
 J34  C42  C  CH2    0  -0.156  -21.3047   25.8667   3.3557
 J34  C43  C  CH2    0  -0.166  -21.6543   26.6800   4.5871
 J34  O18  O  O2     0  -0.465  -21.0739   27.9518   4.4607
 J34  C44  C  CH2    0  -0.138  -21.3752   28.7856   5.5492
 J34  C45  C  CH2    0  -0.175  -20.6444   30.0990   5.3562
 J34  O19  O  O2     0  -0.508  -20.9774   30.9259   6.4397
 J34  C46  C  CH2    0  -0.172  -20.3240   32.1670   6.4123
 J34  C47  C  CH2    0  -0.371  -20.7995   32.9718   7.6129
 J34  N5   N  NH1    0  -0.547  -20.1306   34.2465   7.7019
 J34  C48  C  C      0   0.567  -20.5284   35.3442   7.0361
 J34  O21  O  O      0  -0.527  -21.5102   35.3503   6.3097
 J34  C49  C  CH2    0  -0.535  -19.6919   36.5846   7.2725
 J34  C50  C  CH2    0  -0.396  -19.4564   37.3945   6.0032
 J34  C51  C  CH2    0  -0.454  -18.6225   38.6408   6.2667
 J34  C52  C  CH2    0  -0.396  -18.3704   39.4364   4.9928
 J34  C53  C  CR15   0  -0.411  -17.4578   40.6325   5.1887
 J34  C56  C  C      0  -0.034  -17.0992   41.3814   3.8992
 J34  C55  C  C      0  -0.059  -16.6286   42.8170   4.2742
 J34  C54  C  CH2    0  -0.558  -16.8468   43.0323   5.7777
 J34  S    S  S2     0  -0.008  -18.1806   41.9099   6.2700
 J34  N7   N  NR15   0  -0.611  -18.2382   41.6333   3.0523
 J34  C57  C  CR5    0   0.648  -18.4190   42.9529   2.7644
 J34  O20  O  O      0  -0.531  -19.2708   43.4229   2.0284
 J34  N6   N  NR15   0  -0.673  -17.4651   43.6422   3.4420
 J34  H22  H  HNH1   0   0.414  -24.6570  -10.2020   4.5410
 J34  H20  H  HCH2   0   0.204  -27.1824   -8.7039   4.2521
 J34  H21  H  HCH2   0   0.264  -25.6800   -8.1461   4.9035
 J34  H18  H  HCH2   0   0.277  -24.6151   -8.2060   2.6936
 J34  H19  H  HCH2   0   0.225  -26.0542   -8.8976   1.9678
 J34  H16  H  HCH2   0   0.211  -26.0820   -6.2056   3.4142
 J34  H17  H  HCH2   0   0.136  -25.7043   -6.3267   1.7150
 J34  H14  H  HCH2   0   0.189  -27.8663   -7.2666   1.1789
 J34  H15  H  HCH2   0   0.254  -28.3346   -7.4347   2.8572
 J34  H    H  HCH1   0   0.217  -27.7463   -4.8175   1.4142
 J34  H6   H  HNH1   0   0.359  -27.4063   -4.1457   3.4719
 J34  H7   H  HNH1   0   0.383  -27.5751   -3.9337   5.5921
 J34  H1   H  HCH1   0   0.272  -29.5230   -5.4524   7.1364
 J34  H8   H  HCH2   0   0.243  -27.7425   -7.0648   6.4465
 J34  H9   H  HCH2   0   0.233  -26.5272   -6.0060   7.0985
 J34  H10  H  HCH2   0   0.231  -27.4417   -6.3299   9.3857
 J34  H11  H  HCH2   0   0.256  -28.7812   -7.2462   8.7559
 J34  H23  H  HNH1   0   0.421  -27.7400  -12.0894   2.9370
 J34  H27  H  HCR6   0   0.234  -31.8295  -10.0535   3.7533
 J34  H26  H  HCR6   0   0.244  -31.6500   -9.4101   6.1406
 J34  H25  H  HCR6   0   0.270  -29.4844   -9.6937   7.3236
 J34  H24  H  HCR6   0   0.161  -27.5309  -10.5608   6.1406
 J34  H28  H  HCH2   0   0.239  -30.2806   -9.2027   1.4326
 J34  H29  H  HCH2   0   0.256  -28.5781   -9.6155   1.5791
 J34  H30  H  HCH2   0   0.209  -28.8296  -11.4240  -0.0934
 J34  H31  H  HCH2   0   0.274  -30.5559  -11.0947  -0.2261
 J34  H32  H  HNH1   0   0.376  -30.1249   -9.1512  -1.4217
 J34  H33  H  HCH2   0   0.313  -27.1639   -8.3053  -3.0009
 J34  H34  H  HCH2   0   0.254  -28.9077   -8.0179  -2.9410
 J34  H35  H  HCH2   0   0.224  -28.6404   -6.5848  -0.9501
 J34  H36  H  HCH2   0   0.125  -26.9007   -6.8966  -0.9182
 J34  H37  H  HCH2   0   0.189  -28.2508   -4.2873  -1.1931
 J34  H38  H  HCH2   0   0.267  -26.5140   -4.5902  -1.1239
 J34  H39  H  HCH2   0   0.126  -26.2534   -3.6525  -3.4316
 J34  H40  H  HCH2   0   0.210  -27.9929   -3.3150  -3.4858
 J34  H41  H  HCH2   0   0.202  -25.7997   -1.2156  -3.4661
 J34  H42  H  HCH2   0   0.226  -27.5376   -0.8814  -3.5014
 J34  H43  H  HCH2   0   0.228  -27.4052    0.1331  -1.2318
 J34  H44  H  HCH2   0   0.205  -25.6643   -0.1749  -1.1799
 J34  H45  H  HCH2   0   0.286  -26.9769    2.4708  -1.0912
 J34  H46  H  HCH2   0   0.238  -25.2393    2.1541  -1.0458
 J34  H47  H  HCH2   0   0.249  -24.9464    3.4064  -3.1884
 J34  H48  H  HCH2   0   0.199  -26.6869    3.7281  -3.2383
 J34  H49  H  HCH2   0   0.175  -24.4787    5.8083  -2.8760
 J34  H50  H  HCH2   0   0.163  -26.2129    6.1357  -2.9686
 J34  H51  H  HCH2   0   0.259  -26.2224    6.9111  -0.6087
 J34  H52  H  HCH2   0   0.171  -24.4871    6.5764  -0.4745
 J34  H53  H  HCH2   0   0.203  -25.8186    9.2623  -0.2346
 J34  H54  H  HCH2   0   0.199  -24.0961    8.8901  -0.0495
 J34  H55  H  HCH2   0   0.236  -23.5641   10.3053  -2.0301
 J34  H56  H  HCH2   0   0.178  -25.2776   10.6832  -2.2349
 J34  H57  H  HCH2   0   0.192  -23.0239   12.6069  -1.4687
 J34  H58  H  HCH2   0   0.267  -24.7091   13.0293  -1.7688
 J34  H59  H  HCH2   0   0.210  -25.0046   13.7043   0.5989
 J34  H60  H  HCH2   0   0.231  -23.3314   13.2389   0.9608
 J34  H61  H  HCH2   0   0.204  -24.5531   16.0148   1.1156
 J34  H62  H  HCH2   0   0.166  -22.9191   15.5144   1.5818
 J34  H63  H  HCH2   0   0.162  -21.9537   16.9763  -0.1955
 J34  H64  H  HCH2   0   0.169  -23.5776   17.4730  -0.6843
 J34  H65  H  HCH2   0   0.241  -21.4304   19.2669   0.5755
 J34  H66  H  HCH2   0   0.222  -23.0271   19.7650   0.0026
 J34  H67  H  HCH2   0   0.278  -23.7216   20.3066   2.3274
 J34  H68  H  HCH2   0   0.192  -22.1436   19.7872   2.9376
 J34  H69  H  HCH2   0   0.248  -23.3548   22.5398   3.0611
 J34  H70  H  HCH2   0   0.227  -21.8167   22.0100   3.7531
 J34  H71  H  HCH2   0   0.205  -20.5844   23.5785   2.2573
 J34  H72  H  HCH2   0   0.183  -22.1138   24.1053   1.5368
 J34  H73  H  HCH2   0   0.159  -20.2141   25.8063   3.2343
 J34  H74  H  HCH2   0   0.144  -21.7071   26.3559   2.4576
 J34  H75  H  HCH2   0   0.262  -22.7468   26.7535   4.6817
 J34  H76  H  HCH2   0   0.193  -21.2869   26.1704   5.4885
 J34  H77  H  HCH2   0   0.139  -22.4581   28.9603   5.6186
 J34  H78  H  HCH2   0   0.208  -21.0636   28.3239   6.4964
 J34  H79  H  HCH2   0   0.230  -19.5618   29.9171   5.3097
 J34  H80  H  HCH2   0   0.198  -20.9412   30.5572   4.4025
 J34  H81  H  HCH2   0   0.208  -19.2334   32.0397   6.4537
 J34  H82  H  HCH2   0   0.223  -20.5531   32.7098   5.4857
 J34  H83  H  HCH2   0   0.244  -21.8779   33.1268   7.5541
 J34  H84  H  HCH2   0   0.271  -20.5987   32.4211   8.5322
 J34  H85  H  HNH1   0   0.410  -19.2881   34.2935   8.2496
 J34  H86  H  HCH2   0   0.235  -20.2212   37.1988   8.0081
 J34  H87  H  HCH2   0   0.159  -18.7350   36.3223   7.7300
 J34  H88  H  HCH2   0   0.215  -18.9487   36.7707   5.2614
 J34  H89  H  HCH2   0   0.239  -20.4140   37.6821   5.5636
 J34  H90  H  HCH2   0   0.244  -19.1310   39.2635   7.0094
 J34  H91  H  HCH2   0   0.229  -17.6637   38.3563   6.7116
 J34  H92  H  HCH2   0   0.249  -17.9043   38.7772   4.2523
 J34  H93  H  HCH2   0   0.259  -19.3223   39.7626   4.5652
 J34  H2   H  HCR5   0   0.243  -16.5213   40.3017   5.6513
 J34  H4   H  H      0   0.275  -16.3221   40.8259   3.3655
 J34  H3   H  H      0   0.310  -15.5727   42.9692   4.0389
 J34  H95  H  HCH2   0   0.271  -15.9378   42.7834   6.3278
 J34  H94  H  HCH2   0   0.294  -17.1125   44.0630   6.0108
 J34  H97  H  HNR5   0   0.343  -18.6076   40.9269   2.4374
 J34  H96  H  HNR5   0   0.380  -17.5103   44.6421   3.5424

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
 J34  O23  C12  double    1.223  0.020  1.223
 J34  C12  N2   single    1.361  0.020  1.361
 J34  C12  N3   single    1.377  0.020  1.377
 J34  N2   C11  single    1.456  0.020  1.456
 J34  C11  C10  single    1.525  0.020  1.525
 J34  C10  C9   single    1.535  0.020  1.535
 J34  C9   C8   single    1.528  0.020  1.528
 J34  C8   C1   single    1.521  0.020  1.521
 J34  C1   N    single    1.442  0.020  1.442
 J34  C1   C    single    1.564  0.020  1.564
 J34  N    C2   single    1.363  0.020  1.363
 J34  C2   O6   double    1.229  0.020  1.229
 J34  C2   N1   single    1.358  0.020  1.358
 J34  N1   C3   single    1.452  0.020  1.452
 J34  C3   C7   single    1.547  0.020  1.547
 J34  C3   C4   single    1.537  0.020  1.537
 J34  C7   O5   deloc     1.250  0.020  1.250
 J34  C7   O4   deloc     1.244  0.020  1.244
 J34  C4   C5   single    1.519  0.020  1.519
 J34  C5   C6   single    1.545  0.020  1.545
 J34  C6   O3   deloc     1.249  0.020  1.249
 J34  C6   O2   deloc     1.249  0.020  1.249
 J34  C    O1   deloc     1.250  0.020  1.250
 J34  C    O    deloc     1.241  0.020  1.241
 J34  N3   C13  single    1.392  0.020  1.392
 J34  C13  C18  aromatic  1.404  0.020  1.404
 J34  C13  C14  aromatic  1.390  0.020  1.390
 J34  C18  C17  aromatic  1.382  0.020  1.382
 J34  C18  O7   single    1.365  0.020  1.365
 J34  C17  C16  aromatic  1.386  0.020  1.386
 J34  C16  C15  aromatic  1.388  0.020  1.388
 J34  C15  C14  aromatic  1.384  0.020  1.384
 J34  O7   C19  single    1.423  0.020  1.423
 J34  C19  C20  single    1.520  0.020  1.520
 J34  C20  N4   single    1.443  0.020  1.443
 J34  N4   C21  single    1.344  0.020  1.344
 J34  C21  O22  double    1.225  0.020  1.225
 J34  C21  C22  single    1.512  0.020  1.512
 J34  C22  C23  single    1.522  0.020  1.522
 J34  C23  O8   single    1.406  0.020  1.406
 J34  O8   C24  single    1.407  0.020  1.407
 J34  C24  C25  single    1.515  0.020  1.515
 J34  C25  O9   single    1.403  0.020  1.403
 J34  O9   C26  single    1.402  0.020  1.402
 J34  C26  C27  single    1.515  0.020  1.515
 J34  C27  O10  single    1.402  0.020  1.402
 J34  O10  C28  single    1.403  0.020  1.403
 J34  C28  C29  single    1.514  0.020  1.514
 J34  C29  O11  single    1.401  0.020  1.401
 J34  O11  C30  single    1.403  0.020  1.403
 J34  C30  C31  single    1.516  0.020  1.516
 J34  C31  O12  single    1.405  0.020  1.405
 J34  O12  C32  single    1.405  0.020  1.405
 J34  C32  C33  single    1.515  0.020  1.515
 J34  C33  O13  single    1.401  0.020  1.401
 J34  O13  C34  single    1.402  0.020  1.402
 J34  C34  C35  single    1.515  0.020  1.515
 J34  C35  O14  single    1.405  0.020  1.405
 J34  O14  C36  single    1.406  0.020  1.406
 J34  C36  C37  single    1.517  0.020  1.517
 J34  C37  O15  single    1.403  0.020  1.403
 J34  O15  C38  single    1.402  0.020  1.402
 J34  C38  C39  single    1.516  0.020  1.516
 J34  C39  O16  single    1.403  0.020  1.403
 J34  O16  C40  single    1.404  0.020  1.404
 J34  C40  C41  single    1.516  0.020  1.516
 J34  C41  O17  single    1.402  0.020  1.402
 J34  O17  C42  single    1.403  0.020  1.403
 J34  C42  C43  single    1.517  0.020  1.517
 J34  C43  O18  single    1.404  0.020  1.404
 J34  O18  C44  single    1.404  0.020  1.404
 J34  C44  C45  single    1.515  0.020  1.515
 J34  C45  O19  single    1.403  0.020  1.403
 J34  O19  C46  single    1.403  0.020  1.403
 J34  C46  C47  single    1.522  0.020  1.522
 J34  C47  N5   single    1.442  0.020  1.442
 J34  N5   C48  single    1.344  0.020  1.344
 J34  C48  O21  double    1.221  0.020  1.221
 J34  C48  C49  single    1.515  0.020  1.515
 J34  C49  C50  single    1.524  0.020  1.524
 J34  C50  C51  single    1.523  0.020  1.523
 J34  C51  C52  single    1.523  0.020  1.523
 J34  C52  C53  single    1.517  0.020  1.517
 J34  C53  C56  single    1.534  0.020  1.534
 J34  C53  S    single    1.823  0.020  1.823
 J34  C56  C55  single    1.557  0.020  1.557
 J34  C56  N7   single    1.442  0.020  1.442
 J34  C55  C54  single    1.534  0.020  1.534
 J34  C55  N6   single    1.440  0.020  1.440
 J34  C54  S    single    1.811  0.020  1.811
 J34  N7   C57  single    1.363  0.020  1.363
 J34  C57  O20  double    1.220  0.020  1.220
 J34  C57  N6   single    1.358  0.020  1.358
 J34  N2   H22  single    0.890  0.020  1.040
 J34  C11  H20  single    0.970  0.020  1.090
 J34  C11  H21  single    0.970  0.020  1.090
 J34  C10  H18  single    0.970  0.020  1.090
 J34  C10  H19  single    0.970  0.020  1.090
 J34  C9   H16  single    0.970  0.020  1.090
 J34  C9   H17  single    0.970  0.020  1.090
 J34  C8   H14  single    0.970  0.020  1.090
 J34  C8   H15  single    0.970  0.020  1.090
 J34  C1   H    single    0.970  0.020  1.090
 J34  N    H6   single    0.890  0.020  1.040
 J34  N1   H7   single    0.890  0.020  1.040
 J34  C3   H1   single    0.970  0.020  1.090
 J34  C4   H8   single    0.970  0.020  1.090
 J34  C4   H9   single    0.970  0.020  1.090
 J34  C5   H10  single    0.970  0.020  1.090
 J34  C5   H11  single    0.970  0.020  1.090
 J34  N3   H23  single    0.890  0.020  1.040
 J34  C17  H27  single    0.930  0.020  1.080
 J34  C16  H26  single    0.930  0.020  1.080
 J34  C15  H25  single    0.930  0.020  1.080
 J34  C14  H24  single    0.930  0.020  1.080
 J34  C19  H28  single    0.970  0.020  1.090
 J34  C19  H29  single    0.970  0.020  1.090
 J34  C20  H30  single    0.970  0.020  1.090
 J34  C20  H31  single    0.970  0.020  1.090
 J34  N4   H32  single    0.860  0.020  1.020
 J34  C22  H33  single    0.970  0.020  1.090
 J34  C22  H34  single    0.970  0.020  1.090
 J34  C23  H35  single    0.970  0.020  1.090
 J34  C23  H36  single    0.970  0.020  1.090
 J34  C24  H37  single    0.970  0.020  1.090
 J34  C24  H38  single    0.970  0.020  1.090
 J34  C25  H39  single    0.970  0.020  1.090
 J34  C25  H40  single    0.970  0.020  1.090
 J34  C26  H41  single    0.970  0.020  1.090
 J34  C26  H42  single    0.970  0.020  1.090
 J34  C27  H43  single    0.970  0.020  1.090
 J34  C27  H44  single    0.970  0.020  1.090
 J34  C28  H45  single    0.970  0.020  1.090
 J34  C28  H46  single    0.970  0.020  1.090
 J34  C29  H47  single    0.970  0.020  1.090
 J34  C29  H48  single    0.970  0.020  1.090
 J34  C30  H49  single    0.970  0.020  1.090
 J34  C30  H50  single    0.970  0.020  1.090
 J34  C31  H51  single    0.970  0.020  1.090
 J34  C31  H52  single    0.970  0.020  1.090
 J34  C32  H53  single    0.970  0.020  1.090
 J34  C32  H54  single    0.970  0.020  1.090
 J34  C33  H55  single    0.970  0.020  1.090
 J34  C33  H56  single    0.970  0.020  1.090
 J34  C34  H57  single    0.970  0.020  1.090
 J34  C34  H58  single    0.970  0.020  1.090
 J34  C35  H59  single    0.970  0.020  1.090
 J34  C35  H60  single    0.970  0.020  1.090
 J34  C36  H61  single    0.970  0.020  1.090
 J34  C36  H62  single    0.970  0.020  1.090
 J34  C37  H63  single    0.970  0.020  1.090
 J34  C37  H64  single    0.970  0.020  1.090
 J34  C38  H65  single    0.970  0.020  1.090
 J34  C38  H66  single    0.970  0.020  1.090
 J34  C39  H67  single    0.970  0.020  1.090
 J34  C39  H68  single    0.970  0.020  1.090
 J34  C40  H69  single    0.970  0.020  1.090
 J34  C40  H70  single    0.970  0.020  1.090
 J34  C41  H71  single    0.970  0.020  1.090
 J34  C41  H72  single    0.970  0.020  1.090
 J34  C42  H73  single    0.970  0.020  1.090
 J34  C42  H74  single    0.970  0.020  1.090
 J34  C43  H75  single    0.970  0.020  1.090
 J34  C43  H76  single    0.970  0.020  1.090
 J34  C44  H77  single    0.970  0.020  1.090
 J34  C44  H78  single    0.970  0.020  1.090
 J34  C45  H79  single    0.970  0.020  1.090
 J34  C45  H80  single    0.970  0.020  1.090
 J34  C46  H81  single    0.970  0.020  1.090
 J34  C46  H82  single    0.970  0.020  1.090
 J34  C47  H83  single    0.970  0.020  1.090
 J34  C47  H84  single    0.970  0.020  1.090
 J34  N5   H85  single    0.860  0.020  1.020
 J34  C49  H86  single    0.970  0.020  1.090
 J34  C49  H87  single    0.970  0.020  1.090
 J34  C50  H88  single    0.970  0.020  1.090
 J34  C50  H89  single    0.970  0.020  1.090
 J34  C51  H90  single    0.970  0.020  1.090
 J34  C51  H91  single    0.970  0.020  1.090
 J34  C52  H92  single    0.970  0.020  1.090
 J34  C52  H93  single    0.970  0.020  1.090
 J34  C53  H2   single    0.970  0.020  1.090
 J34  C56  H4   single    0.970  0.020  1.090
 J34  C55  H3   single    0.970  0.020  1.090
 J34  C54  H95  single    0.970  0.020  1.090
 J34  C54  H94  single    0.970  0.020  1.090
 J34  N7   H97  single    0.890  0.020  1.040
 J34  N6   H96  single    0.860  0.020  1.020

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
 J34  N3   C12  N2   117.89  3.000
 J34  N3   C12  O23  119.68  3.000
 J34  N2   C12  O23  122.41  3.000
 J34  H22  N2   C11  113.85  3.000
 J34  H22  N2   C12  111.45  3.000
 J34  C11  N2   C12  126.14  3.000
 J34  H21  C11  H20  105.45  3.000
 J34  H21  C11  C10  109.44  3.000
 J34  H20  C11  C10  110.31  3.000
 J34  H21  C11  N2   106.68  3.000
 J34  H20  C11  N2   110.37  3.000
 J34  C10  C11  N2   114.17  3.000
 J34  H19  C10  H18  106.54  3.000
 J34  H19  C10  C9   109.87  3.000
 J34  H18  C10  C9   110.05  3.000
 J34  H19  C10  C11  109.71  3.000
 J34  H18  C10  C11  108.59  3.000
 J34  C9   C10  C11  111.93  3.000
 J34  H17  C9   H16  105.56  3.000
 J34  H17  C9   C8   108.89  3.000
 J34  H16  C9   C8   110.87  3.000
 J34  H17  C9   C10  109.48  3.000
 J34  H16  C9   C10  108.65  3.000
 J34  C8   C9   C10  113.11  3.000
 J34  H15  C8   H14  106.05  3.000
 J34  H15  C8   C1   109.05  3.000
 J34  H14  C8   C1   108.49  3.000
 J34  H15  C8   C9   111.19  3.000
 J34  H14  C8   C9   108.50  3.000
 J34  C1   C8   C9   113.28  3.000
 J34  H    C1   C    105.07  3.000
 J34  H    C1   N    104.39  3.000
 J34  C    C1   N    113.23  3.000
 J34  H    C1   C8   107.19  3.000
 J34  C    C1   C8   115.09  3.000
 J34  N    C1   C8   110.93  3.000
 J34  H6   N    C2   117.10  3.000
 J34  H6   N    C1   116.04  3.000
 J34  C2   N    C1   122.52  3.000
 J34  N1   C2   O6   122.86  3.000
 J34  N1   C2   N    114.18  3.000
 J34  O6   C2   N    122.90  3.000
 J34  H7   N1   C3   112.57  3.000
 J34  H7   N1   C2   119.17  3.000
 J34  C3   N1   C2   124.18  3.000
 J34  H1   C3   C4   109.01  3.000
 J34  H1   C3   C7   109.09  3.000
 J34  C4   C3   C7   110.18  3.000
 J34  H1   C3   N1   109.12  3.000
 J34  C4   C3   N1   111.28  3.000
 J34  C7   C3   N1   108.13  3.000
 J34  O4   C7   O5   126.91  3.000
 J34  O4   C7   C3   116.79  3.000
 J34  O5   C7   C3   115.83  3.000
 J34  H9   C4   H8   105.67  3.000
 J34  H9   C4   C5   110.48  3.000
 J34  H8   C4   C5   108.73  3.000
 J34  H9   C4   C3   108.41  3.000
 J34  H8   C4   C3   108.05  3.000
 J34  C5   C4   C3   115.05  3.000
 J34  H11  C5   H10  105.16  3.000
 J34  H11  C5   C6   108.94  3.000
 J34  H10  C5   C6   107.67  3.000
 J34  H11  C5   C4   109.84  3.000
 J34  H10  C5   C4   109.72  3.000
 J34  C6   C5   C4   115.03  3.000
 J34  O2   C6   O3   125.67  3.000
 J34  O2   C6   C5   117.78  3.000
 J34  O3   C6   C5   116.27  3.000
 J34  O    C    O1   126.21  3.000
 J34  O    C    C1   117.34  3.000
 J34  O1   C    C1   116.45  3.000
 J34  H23  N3   C13  114.68  3.000
 J34  H23  N3   C12  112.57  3.000
 J34  C13  N3   C12  129.48  3.000
 J34  C14  C13  C18  118.96  3.000
 J34  C14  C13  N3   123.26  3.000
 J34  C18  C13  N3   117.71  3.000
 J34  O7   C18  C17  120.35  3.000
 J34  O7   C18  C13  119.18  3.000
 J34  C17  C18  C13  120.43  3.000
 J34  H27  C17  C16  120.78  3.000
 J34  H27  C17  C18  119.06  3.000
 J34  C16  C17  C18  120.16  3.000
 J34  H26  C16  C15  120.46  3.000
 J34  H26  C16  C17  119.90  3.000
 J34  C15  C16  C17  119.63  3.000
 J34  H25  C15  C14  118.94  3.000
 J34  H25  C15  C16  120.45  3.000
 J34  C14  C15  C16  120.59  3.000
 J34  H24  C14  C15  119.66  3.000
 J34  H24  C14  C13  120.13  3.000
 J34  C15  C14  C13  120.20  3.000
 J34  C19  O7   C18  113.75  3.000
 J34  H29  C19  H28  107.31  3.000
 J34  H29  C19  C20  109.87  3.000
 J34  H28  C19  C20  110.60  3.000
 J34  H29  C19  O7   110.54  3.000
 J34  H28  C19  O7   110.40  3.000
 J34  C20  C19  O7   108.12  3.000
 J34  H31  C20  H30  107.85  3.000
 J34  H31  C20  N4   108.31  3.000
 J34  H30  C20  N4   109.46  3.000
 J34  H31  C20  C19  110.51  3.000
 J34  H30  C20  C19  110.02  3.000
 J34  N4   C20  C19  110.63  3.000
 J34  H32  N4   C21  119.03  3.000
 J34  H32  N4   C20  118.11  3.000
 J34  C21  N4   C20  122.31  3.000
 J34  C22  C21  O22  121.27  3.000
 J34  C22  C21  N4   115.95  3.000
 J34  O22  C21  N4   122.78  3.000
 J34  H34  C22  H33  108.28  3.000
 J34  H34  C22  C23  110.01  3.000
 J34  H33  C22  C23  110.37  3.000
 J34  H34  C22  C21  111.80  3.000
 J34  H33  C22  C21  108.06  3.000
 J34  C23  C22  C21  108.31  3.000
 J34  H36  C23  H35  106.97  3.000
 J34  H36  C23  O8   110.43  3.000
 J34  H35  C23  O8   110.58  3.000
 J34  H36  C23  C22  109.72  3.000
 J34  H35  C23  C22  108.75  3.000
 J34  O8   C23  C22  110.33  3.000
 J34  C24  O8   C23  110.73  3.000
 J34  H38  C24  H37  106.67  3.000
 J34  H38  C24  C25  109.61  3.000
 J34  H37  C24  C25  110.14  3.000
 J34  H38  C24  O8   110.64  3.000
 J34  H37  C24  O8   110.40  3.000
 J34  C25  C24  O8   109.36  3.000
 J34  H40  C25  H39  107.58  3.000
 J34  H40  C25  O9   111.42  3.000
 J34  H39  C25  O9   111.67  3.000
 J34  H40  C25  C24  110.14  3.000
 J34  H39  C25  C24  109.83  3.000
 J34  O9   C25  C24  106.21  3.000
 J34  C26  O9   C25  114.46  3.000
 J34  H42  C26  H41  107.28  3.000
 J34  H42  C26  C27  110.02  3.000
 J34  H41  C26  C27  110.81  3.000
 J34  H42  C26  O9   111.12  3.000
 J34  H41  C26  O9   111.31  3.000
 J34  C27  C26  O9   106.34  3.000
 J34  H44  C27  H43  107.24  3.000
 J34  H44  C27  O10  111.02  3.000
 J34  H43  C27  O10  110.97  3.000
 J34  H44  C27  C26  109.95  3.000
 J34  H43  C27  C26  109.02  3.000
 J34  O10  C27  C26  108.62  3.000
 J34  C28  O10  C27  111.46  3.000
 J34  H46  C28  H45  107.06  3.000
 J34  H46  C28  C29  109.68  3.000
 J34  H45  C28  C29  109.99  3.000
 J34  H46  C28  O10  110.95  3.000
 J34  H45  C28  O10  110.46  3.000
 J34  C29  C28  O10  108.69  3.000
 J34  H48  C29  H47  107.33  3.000
 J34  H48  C29  O11  111.33  3.000
 J34  H47  C29  O11  111.70  3.000
 J34  H48  C29  C28  110.02  3.000
 J34  H47  C29  C28  110.00  3.000
 J34  O11  C29  C28  106.49  3.000
 J34  C30  O11  C29  114.23  3.000
 J34  H50  C30  H49  106.99  3.000
 J34  H50  C30  C31  109.97  3.000
 J34  H49  C30  C31  110.70  3.000
 J34  H50  C30  O11  111.07  3.000
 J34  H49  C30  O11  111.31  3.000
 J34  C31  C30  O11  106.83  3.000
 J34  H52  C31  H51  107.48  3.000
 J34  H52  C31  O12  111.07  3.000
 J34  H51  C31  O12  110.92  3.000
 J34  H52  C31  C30  109.75  3.000
 J34  H51  C31  C30  109.05  3.000
 J34  O12  C31  C30  108.54  3.000
 J34  C32  O12  C31  112.08  3.000
 J34  H54  C32  H53  107.43  3.000
 J34  H54  C32  C33  109.58  3.000
 J34  H53  C32  C33  110.05  3.000
 J34  H54  C32  O12  110.96  3.000
 J34  H53  C32  O12  110.49  3.000
 J34  C33  C32  O12  108.32  3.000
 J34  H56  C33  H55  107.09  3.000
 J34  H56  C33  O13  111.10  3.000
 J34  H55  C33  O13  111.67  3.000
 J34  H56  C33  C32  110.25  3.000
 J34  H55  C33  C32  109.84  3.000
 J34  O13  C33  C32  106.91  3.000
 J34  C34  O13  C33  113.63  3.000
 J34  H58  C34  H57  106.77  3.000
 J34  H58  C34  C35  110.06  3.000
 J34  H57  C34  C35  110.71  3.000
 J34  H58  C34  O13  110.94  3.000
 J34  H57  C34  O13  111.21  3.000
 J34  C35  C34  O13  107.19  3.000
 J34  H60  C35  H59  107.50  3.000
 J34  H60  C35  O14  111.12  3.000
 J34  H59  C35  O14  110.86  3.000
 J34  H60  C35  C34  109.73  3.000
 J34  H59  C35  C34  109.24  3.000
 J34  O14  C35  C34  108.37  3.000
 J34  C36  O14  C35  112.15  3.000
 J34  H62  C36  H61  107.26  3.000
 J34  H62  C36  C37  109.63  3.000
 J34  H61  C36  C37  109.86  3.000
 J34  H62  C36  O14  110.97  3.000
 J34  H61  C36  O14  110.40  3.000
 J34  C37  C36  O14  108.71  3.000
 J34  H64  C37  H63  107.10  3.000
 J34  H64  C37  O15  111.00  3.000
 J34  H63  C37  O15  111.69  3.000
 J34  H64  C37  C36  110.19  3.000
 J34  H63  C37  C36  109.94  3.000
 J34  O15  C37  C36  106.94  3.000
 J34  C38  O15  C37  114.19  3.000
 J34  H66  C38  H65  107.17  3.000
 J34  H66  C38  C39  109.96  3.000
 J34  H65  C38  C39  110.55  3.000
 J34  H66  C38  O15  111.10  3.000
 J34  H65  C38  O15  111.34  3.000
 J34  C39  C38  O15  106.76  3.000
 J34  H68  C39  H67  107.23  3.000
 J34  H68  C39  O16  110.97  3.000
 J34  H67  C39  O16  110.78  3.000
 J34  H68  C39  C38  109.87  3.000
 J34  H67  C39  C38  109.37  3.000
 J34  O16  C39  C38  108.60  3.000
 J34  C40  O16  C39  111.75  3.000
 J34  H70  C40  H69  107.06  3.000
 J34  H70  C40  C41  109.64  3.000
 J34  H69  C40  C41  109.96  3.000
 J34  H70  C40  O16  110.98  3.000
 J34  H69  C40  O16  110.51  3.000
 J34  C41  C40  O16  108.68  3.000
 J34  H72  C41  H71  107.38  3.000
 J34  H72  C41  O17  111.18  3.000
 J34  H71  C41  O17  111.54  3.000
 J34  H72  C41  C40  110.04  3.000
 J34  H71  C41  C40  109.92  3.000
 J34  O17  C41  C40  106.79  3.000
 J34  C42  O17  C41  114.07  3.000
 J34  H74  C42  H73  107.32  3.000
 J34  H74  C42  C43  109.90  3.000
 J34  H73  C42  C43  110.36  3.000
 J34  H74  C42  O17  111.15  3.000
 J34  H73  C42  O17  111.20  3.000
 J34  C43  C42  O17  106.94  3.000
 J34  H76  C43  H75  107.02  3.000
 J34  H76  C43  O18  110.85  3.000
 J34  H75  C43  O18  110.99  3.000
 J34  H76  C43  C42  109.89  3.000
 J34  H75  C43  C42  109.57  3.000
 J34  O18  C43  C42  108.51  3.000
 J34  C44  O18  C43  112.30  3.000
 J34  H78  C44  H77  106.96  3.000
 J34  H78  C44  C45  109.71  3.000
 J34  H77  C44  C45  110.20  3.000
 J34  H78  C44  O18  110.98  3.000
 J34  H77  C44  O18  110.78  3.000
 J34  C45  C44  O18  108.21  3.000
 J34  H80  C45  H79  107.36  3.000
 J34  H80  C45  O19  111.13  3.000
 J34  H79  C45  O19  111.35  3.000
 J34  H80  C45  C44  109.98  3.000
 J34  H79  C45  C44  109.70  3.000
 J34  O19  C45  C44  107.34  3.000
 J34  C46  O19  C45  113.31  3.000
 J34  H82  C46  H81  107.22  3.000
 J34  H82  C46  C47  109.83  3.000
 J34  H81  C46  C47  109.98  3.000
 J34  H82  C46  O19  110.90  3.000
 J34  H81  C46  O19  111.04  3.000
 J34  C47  C46  O19  107.88  3.000
 J34  H84  C47  H83  107.41  3.000
 J34  H84  C47  N5   108.00  3.000
 J34  H83  C47  N5   109.65  3.000
 J34  H84  C47  C46  109.91  3.000
 J34  H83  C47  C46  109.96  3.000
 J34  N5   C47  C46  111.79  3.000
 J34  H85  N5   C48  118.65  3.000
 J34  H85  N5   C47  117.60  3.000
 J34  C48  N5   C47  123.64  3.000
 J34  C49  C48  O21  122.19  3.000
 J34  C49  C48  N5   115.34  3.000
 J34  O21  C48  N5   122.46  3.000
 J34  H87  C49  H86  106.07  3.000
 J34  H87  C49  C50  109.93  3.000
 J34  H86  C49  C50  109.65  3.000
 J34  H87  C49  C48  110.64  3.000
 J34  H86  C49  C48  107.30  3.000
 J34  C50  C49  C48  112.99  3.000
 J34  H89  C50  H88  106.51  3.000
 J34  H89  C50  C51  109.53  3.000
 J34  H88  C50  C51  109.26  3.000
 J34  H89  C50  C49  109.85  3.000
 J34  H88  C50  C49  109.48  3.000
 J34  C51  C50  C49  112.05  3.000
 J34  H91  C51  H90  106.20  3.000
 J34  H91  C51  C52  109.32  3.000
 J34  H90  C51  C52  110.32  3.000
 J34  H91  C51  C50  109.71  3.000
 J34  H90  C51  C50  109.19  3.000
 J34  C52  C51  C50  111.93  3.000
 J34  H93  C52  H92  106.59  3.000
 J34  H93  C52  C53  109.82  3.000
 J34  H92  C52  C53  107.80  3.000
 J34  H93  C52  C51  109.82  3.000
 J34  H92  C52  C51  108.75  3.000
 J34  C53  C52  C51  113.79  3.000
 J34  H2   C53  S    107.46  3.000
 J34  H2   C53  C56  107.61  3.000
 J34  S    C53  C56  104.43  3.000
 J34  H2   C53  C52  109.31  3.000
 J34  S    C53  C52  112.98  3.000
 J34  C56  C53  C52  114.65  3.000
 J34  H4   C56  N7   111.30  3.000
 J34  H4   C56  C55  111.78  3.000
 J34  N7   C56  C55  102.67  3.000
 J34  H4   C56  C53  109.16  3.000
 J34  N7   C56  C53  113.24  3.000
 J34  C55  C56  C53  108.57  3.000
 J34  H3   C55  N6   110.93  3.000
 J34  H3   C55  C54  109.20  3.000
 J34  N6   C55  C54  113.79  3.000
 J34  H3   C55  C56  111.64  3.000
 J34  N6   C55  C56  102.33  3.000
 J34  C54  C55  C56  108.81  3.000
 J34  H94  C54  H95  108.12  3.000
 J34  H94  C54  S    110.39  3.000
 J34  H95  C54  S    109.58  3.000
 J34  H94  C54  C55  112.15  3.000
 J34  H95  C54  C55  110.09  3.000
 J34  S    C54  C55  106.50  3.000
 J34  C54  S    C53   88.91  3.000
 J34  H97  N7   C57  120.12  3.000
 J34  H97  N7   C56  121.74  3.000
 J34  C57  N7   C56  113.46  3.000
 J34  N6   C57  O20  126.58  3.000
 J34  N6   C57  N7   107.03  3.000
 J34  O20  C57  N7   126.38  3.000
 J34  H96  N6   C57  121.52  3.000
 J34  H96  N6   C55  122.55  3.000
 J34  C57  N6   C55  113.93  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
 J34  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 J34  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 J34  CONST_03  C15  C14  C13  C18     0.00   0.0  0
 J34  CONST_04  C15  C16  C17  C18     0.00   0.0  0
 J34  CONST_05  C14  C13  C18  C17     0.00   0.0  0
 J34  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 J34  CONST_07  N6   C57  N7   C56     0.00   0.0  0
 J34  CONST_08  N7   C57  N6   C55     0.00   0.0  0
 J34  CONST_09  C17  C18  C13  N3    180.00   0.0  0
 J34  CONST_10  C15  C14  C13  N3    180.00   0.0  0
 J34  CONST_11  O7   C18  C17  C16   180.00   0.0  0
 J34  CONST_12  O7   C18  C13  C14   180.00   0.0  0
 J34  CONST_13  O20  C57  N7   C56   180.00   0.0  0
 J34  CONST_14  O20  C57  N6   C55   180.00   0.0  0
 J34  CONST_15  H27  C17  C18  C13   180.00   0.0  0
 J34  CONST_16  H25  C15  C14  C13   180.00   0.0  0
 J34  CONST_17  H24  C14  C13  C18   180.00   0.0  0
 J34  CONST_18  H26  C16  C17  C18   180.00   0.0  0
 J34  CONST_19  H96  N6   C57  N7    180.00   0.0  0
 J34  CONST_27  O6   C2   N    C1      0.00   0.0  0
 J34  CONST_29  O22  C21  N4   C20     0.00   0.0  0
 J34  CONST_30  C22  C21  N4   C20   180.00   0.0  0
 J34  CONST_31  O21  C48  N5   C47     0.00   0.0  0
 J34  CONST_32  C49  C48  N5   C47   180.00   0.0  0
 J34  CONST_34  N1   C2   N    C1    180.00   0.0  0
 J34  CONST_36  H22  N2   C12  O23     0.00   0.0  0
 J34  CONST_37  H6   N    C2   O6    180.00   0.0  0
 J34  CONST_38  H7   N1   C2   O6    180.00   0.0  0
 J34  CONST_39  H32  N4   C21  O22   180.00   0.0  0
 J34  CONST_40  H85  N5   C48  O21   180.00   0.0  0
 J34  Var_01    C55  C54  S    C53    40.36  30.0  1
 J34  Var_02    C20  C19  O7   C18   174.02  30.0  3
 J34  Var_03    C53  C52  C51  C50  -175.74  30.0  3
 J34  Var_04    C10  C11  N2   C12   -72.39  30.0  3
 J34  Var_05    C9   C10  C11  N2    177.49  30.0  3
 J34  Var_06    C8   C9   C10  C11   -77.19  30.0  3
 J34  Var_07    C1   C8   C9   C10   171.92  30.0  3
 J34  Var_08    C6   C5   C4   C3    173.87  30.0  3
 J34  Var_09    O3   C6   C5   C4   -159.10  30.0  3
 J34  Var_10    N4   C20  C19  O7    176.65  30.0  3
 J34  Var_11    C21  N4   C20  C19    80.94  30.0  3
 J34  Var_12    C23  C22  C21  N4    101.21  30.0  3
 J34  Var_13    O8   C23  C22  C21   174.90  30.0  3
 J34  Var_14    C25  C24  O8   C23   179.15  30.0  3
 J34  Var_15    O9   C25  C24  O8   -179.05  30.0  3
 J34  Var_16    C27  C26  O9   C25   179.97  30.0  3
 J34  Var_17    O10  C27  C26  O9   -179.42  30.0  3
 J34  Var_18    C29  C28  O10  C27   179.61  30.0  3
 J34  Var_19    O11  C29  C28  O10   179.52  30.0  3
 J34  Var_20    C31  C30  O11  C29   179.01  30.0  3
 J34  Var_21    O12  C31  C30  O11   179.41  30.0  3
 J34  Var_22    C33  C32  O12  C31   177.61  30.0  3
 J34  Var_23    O13  C33  C32  O12   179.08  30.0  3
 J34  Var_24    C35  C34  O13  C33   178.78  30.0  3
 J34  Var_25    O14  C35  C34  O13   178.17  30.0  3
 J34  Var_26    C37  C36  O14  C35   176.96  30.0  3
 J34  Var_27    O15  C37  C36  O14   178.60  30.0  3
 J34  Var_28    C39  C38  O15  C37   177.89  30.0  3
 J34  Var_29    O16  C39  C38  O15   179.07  30.0  3
 J34  Var_30    C41  C40  O16  C39   178.20  30.0  3
 J34  Var_31    O17  C41  C40  O16   178.67  30.0  3
 J34  Var_32    C43  C42  O17  C41   178.72  30.0  3
 J34  Var_33    O18  C43  C42  O17   178.33  30.0  3
 J34  Var_34    C45  C44  O18  C43   176.91  30.0  3
 J34  Var_35    O19  C45  C44  O18   178.93  30.0  3
 J34  Var_36    C47  C46  O19  C45   178.51  30.0  3
 J34  Var_37    N5   C47  C46  O19   177.32  30.0  3
 J34  Var_38    C48  N5   C47  C46    84.66  30.0  3
 J34  Var_39    C50  C49  C48  N5    139.61  30.0  3
 J34  Var_40    C51  C50  C49  C48   179.58  30.0  3
 J34  Var_41    C52  C51  C50  C49   179.11  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
 J34  chir_01  C1   C8   N    C    positiv
 J34  chir_02  C3   N1   C7   C4   positiv
 J34  chir_03  C53  C52  C56  S    negativ
 J34  chir_04  C56  N7   C55  C53  negativ
 J34  chir_05  C55  N6   C56  C54  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
 J34  plan-1  N3   0.020
 J34  plan-1  C13  0.020
 J34  plan-1  C18  0.020
 J34  plan-1  C17  0.020
 J34  plan-1  C16  0.020
 J34  plan-1  C15  0.020
 J34  plan-1  C14  0.020
 J34  plan-1  O7   0.020
 J34  plan-1  H27  0.020
 J34  plan-1  H26  0.020
 J34  plan-1  H25  0.020
 J34  plan-1  H24  0.020
 J34  plan-2  C56  0.020
 J34  plan-2  C55  0.020
 J34  plan-2  N7   0.020
 J34  plan-2  C57  0.020
 J34  plan-2  O20  0.020
 J34  plan-2  N6   0.020
 J34  plan-2  H97  0.020
 J34  plan-2  H96  0.020
 J34  plan-3  C3   0.020
 J34  plan-3  C7   0.020
 J34  plan-3  O5   0.020
 J34  plan-3  O4   0.020
 J34  plan-4  C5   0.020
 J34  plan-4  C6   0.020
 J34  plan-4  O3   0.020
 J34  plan-4  O2   0.020
 J34  plan-5  C1   0.020
 J34  plan-5  C    0.020
 J34  plan-5  O1   0.020
 J34  plan-5  O    0.020
 J34  plan-6  O23  0.020
 J34  plan-6  C12  0.020
 J34  plan-6  N2   0.020
 J34  plan-6  C11  0.020
 J34  plan-6  N3   0.020
 J34  plan-6  C13  0.020
 J34  plan-6  H22  0.020
 J34  plan-6  H23  0.020
 J34  plan-7  C1   0.020
 J34  plan-7  N    0.020
 J34  plan-7  C2   0.020
 J34  plan-7  O6   0.020
 J34  plan-7  N1   0.020
 J34  plan-7  C3   0.020
 J34  plan-7  H6   0.020
 J34  plan-7  H7   0.020
 J34  plan-8  C20  0.020
 J34  plan-8  N4   0.020
 J34  plan-8  C21  0.020
 J34  plan-8  O22  0.020
 J34  plan-8  C22  0.020
 J34  plan-8  H32  0.020
 J34  plan-9  C47  0.020
 J34  plan-9  N5   0.020
 J34  plan-9  C48  0.020
 J34  plan-9  O21  0.020
 J34  plan-9  C49  0.020
 J34  plan-9  H85  0.020

