# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 05:07:06 2022
#   Inital geometry file: a 411 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)benzoyl]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)c1ccccc1OCCNC(=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
 J31  J31  '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)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid'  ligand  184  90  .  2022-05-27  2022-05-27
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J31
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
 J31  O23  O  O      0  -0.489  -28.4848  -10.9777   -6.4185
 J31  C21  C  C      0   0.460  -29.3073  -10.2324   -6.9332
 J31  N3   N  NH1    0  -0.573  -30.1762  -10.6943   -7.8591
 J31  C20  C  CH2    0  -0.329  -31.1233   -9.9460   -8.6479
 J31  C19  C  CH2    0  -0.239  -30.6288   -9.6133  -10.0439
 J31  O8   O  O2     0  -0.478  -29.5417   -8.7032  -10.0159
 J31  C18  C  CR6    0   0.308  -28.2668   -9.1200   -9.9000
 J31  C17  C  CR16   0  -0.340  -27.8352  -10.4382  -10.0436
 J31  C16  C  CR16   0  -0.293  -26.4959  -10.7587   -9.8688
 J31  C15  C  CR16   0  -0.239  -25.5640   -9.7809   -9.5521
 J31  C14  C  CR16   0  -0.328  -25.9967   -8.4693   -9.4049
 J31  C13  C  CR6    0   0.015  -27.3344   -8.1263   -9.5856
 J31  C    C  C      0   0.442  -27.7398   -6.6850   -9.4678
 J31  N    N  NH1    0  -0.491  -27.3980   -6.1135   -8.3023
 J31  C1   C  CH2    0  -0.269  -27.4784   -4.6973   -8.0239
 J31  C2   C  CH2    0  -0.446  -28.8327   -4.2178   -7.5141
 J31  C3   C  CH2    0  -0.431  -28.7098   -2.7904   -6.9833
 J31  C4   C  CH2    0  -0.416  -29.9992   -2.0392   -6.6464
 J31  C5   C  CH1    0  -0.199  -30.7391   -2.5126   -5.3901
 J31  N1   N  NH1    0  -0.592  -31.2386   -3.8702   -5.4752
 J31  C7   C  C      0   0.716  -32.2387   -4.2441   -6.3111
 J31  O7   O  O      0  -0.526  -32.8629   -3.4360   -6.9971
 J31  N2   N  NH1    0  -0.713  -32.5459   -5.5723   -6.2847
 J31  C8   C  CH1    0  -0.154  -33.3361   -6.2183   -7.3169
 J31  C12  C  C      0   0.397  -33.7556   -7.6156   -6.8058
 J31  O6   O  O      0  -0.625  -32.9419   -8.2002   -6.0545
 J31  O5   O  OC    -1  -0.610  -34.8442   -8.0632   -7.2103
 J31  C9   C  CH2    0  -0.356  -32.5574   -6.3196   -8.6426
 J31  C10  C  CH2    0  -0.542  -33.3700   -6.8350   -9.8257
 J31  C11  C  C      0   0.439  -32.6822   -6.6854  -11.1961
 J31  O4   O  O      0  -0.517  -31.9635   -5.6817  -11.3678
 J31  O3   O  OC    -1  -0.716  -32.9441   -7.5619  -12.0498
 J31  C6   C  C      0   0.380  -31.8302   -1.5209   -4.8777
 J31  O2   O  O      0  -0.612  -31.7200   -0.3323   -5.2408
 J31  O1   O  OC    -1  -0.648  -32.6833   -1.9877   -4.1015
 J31  O    O  O      0  -0.595  -28.3054   -6.0907  -10.3687
 J31  C22  C  CH2    0  -0.586  -29.4413   -8.7894   -6.5059
 J31  C23  C  CH2    0  -0.209  -28.3771   -8.3994   -5.5016
 J31  O9   O  O2     0  -0.510  -28.6099   -7.0653   -5.1264
 J31  C24  C  CH2    0  -0.165  -27.6819   -6.6034   -4.1884
 J31  C25  C  CH2    0  -0.198  -28.0751   -5.1849   -3.8291
 J31  O10  O  O2     0  -0.441  -27.1655   -4.6748   -2.8893
 J31  C26  C  CH2    0  -0.170  -27.5084   -3.3774   -2.4699
 J31  C27  C  CH2    0  -0.166  -26.4972   -2.9186   -1.4375
 J31  O11  O  O2     0  -0.439  -26.9139   -1.6595   -0.9756
 J31  C28  C  CH2    0  -0.152  -26.0889   -1.1379    0.0321
 J31  C29  C  CH2    0  -0.152  -26.6941    0.1801    0.4758
 J31  O12  O  O2     0  -0.471  -25.9153    0.6919    1.5284
 J31  C30  C  CH2    0  -0.181  -26.4025    1.9088    2.0343
 J31  C31  C  CH2    0  -0.181  -25.5126    2.3416    3.1836
 J31  O13  O  O2     0  -0.505  -26.0354    3.5465    3.6811
 J31  C32  C  CH2    0  -0.197  -25.3126    4.0729    4.7630
 J31  C33  C  CH2    0  -0.150  -25.9713    5.3844    5.1442
 J31  O14  O  O2     0  -0.407  -25.2892    5.9324    6.2452
 J31  C34  C  CH2    0  -0.215  -25.7894    7.1918    6.6161
 J31  C35  C  CH2    0  -0.162  -24.9581    7.7341    7.7654
 J31  O15  O  O2     0  -0.473  -25.4613    9.0112    8.0677
 J31  C36  C  CH2    0  -0.201  -24.7280    9.7050    9.0445
 J31  C37  C  CH2    0  -0.151  -25.3066   11.1052    9.1251
 J31  O16  O  O2     0  -0.369  -24.5689   11.8446   10.0657
 J31  C38  C  CH2    0  -0.188  -24.9319   13.2008   10.0944
 J31  C39  C  CH2    0  -0.162  -24.0264   13.9152   11.0783
 J31  O17  O  O2     0  -0.454  -24.3468   15.2819   11.0295
 J31  C40  C  CH2    0  -0.193  -23.5450   16.0733   11.8675
 J31  C41  C  CH2    0  -0.141  -23.8627   17.5254   11.5684
 J31  O18  O  O2     0  -0.520  -23.0734   18.3251   12.4124
 J31  C42  C  CH2    0  -0.140  -23.1545   19.6903   12.0992
 J31  C43  C  CH2    0  -0.130  -22.2670   20.4532   13.0642
 J31  O19  O  O2     0  -0.509  -22.2860   21.8008   12.6706
 J31  C44  C  CH2    0  -0.162  -21.5318   22.6404   13.5063
 J31  C45  C  CH2    0  -0.148  -21.4889   24.0057   12.8485
 J31  O20  O  O2     0  -0.485  -20.8027   24.8879   13.7002
 J31  C46  C  CH2    0  -0.153  -20.5797   26.1367   13.1001
 J31  C47  C  CH2    0  -0.357  -19.9357   27.0655   14.1182
 J31  N4   N  NH1    0  -0.633  -19.5849   28.3304   13.5138
 J31  C48  C  C      0   0.556  -20.4572   29.3358   13.3128
 J31  O22  O  O      0  -0.462  -21.6211   29.2931   13.6901
 J31  C49  C  CH2    0  -0.545  -19.8827   30.5543   12.6205
 J31  C50  C  CH2    0  -0.381  -20.6775   30.9231   11.3704
 J31  C51  C  CH2    0  -0.364  -20.1020   32.1441   10.6615
 J31  C52  C  CH2    0  -0.420  -20.8682   32.4902    9.3895
 J31  C53  C  CR15   0  -0.389  -20.2628   33.6422    8.6081
 J31  C56  C  C      0  -0.018  -20.9469   33.9279    7.2667
 J31  C55  C  C      0  -0.077  -20.6191   35.3890    6.8375
 J31  C54  C  CH2    0  -0.559  -19.8590   36.0821    7.9745
 J31  S    S  S2     0   0.005  -20.3351   35.2319    9.5016
 J31  N6   N  NR15   0  -0.633  -22.3829   33.9381    7.3602
 J31  C57  C  CR5    0   0.639  -22.9447   35.1045    6.9348
 J31  O21  O  O      0  -0.511  -24.1376   35.3459    6.8554
 J31  N5   N  NR15   0  -0.671  -21.9269   35.9370    6.5935
 J31  H31  H  HNH1   0   0.417  -30.0531  -11.6658   -8.1084
 J31  H29  H  HCH2   0   0.285  -32.0362  -10.5361   -8.7544
 J31  H30  H  HCH2   0   0.300  -31.4090   -9.0351   -8.1211
 J31  H27  H  HCH2   0   0.247  -30.3930  -10.5200  -10.6081
 J31  H28  H  HCH2   0   0.236  -31.4223   -9.0977  -10.5844
 J31  H26  H  HCR6   0   0.295  -28.5295  -11.2349  -10.2679
 J31  H25  H  HCR6   0   0.238  -26.1868  -11.7927   -9.9756
 J31  H24  H  HCR6   0   0.255  -24.5223  -10.0339   -9.4088
 J31  H23  H  HCR6   0   0.279  -25.2799   -7.6927   -9.1684
 J31  H5   H  HNH1   0   0.412  -27.0168   -6.7135   -7.5747
 J31  H6   H  HCH2   0   0.245  -26.7137   -4.4896   -7.2735
 J31  H7   H  HCH2   0   0.238  -27.1979   -4.1420   -8.9217
 J31  H8   H  HCH2   0   0.243  -29.5707   -4.2654   -8.3218
 J31  H9   H  HCH2   0   0.223  -29.1794   -4.9004   -6.7433
 J31  H10  H  HCH2   0   0.175  -28.0563   -2.7945   -6.1012
 J31  H11  H  HCH2   0   0.231  -28.1741   -2.2014   -7.7369
 J31  H12  H  HCH2   0   0.242  -29.7360   -0.9920   -6.4920
 J31  H13  H  HCH2   0   0.217  -30.6689   -2.0554   -7.5058
 J31  H    H  HCH1   0   0.249  -29.9928   -2.5504   -4.5839
 J31  H15  H  HNH1   0   0.389  -30.7485   -4.5818   -4.9660
 J31  H16  H  HNH1   0   0.308  -31.9472   -6.2076   -5.7767
 J31  H1   H  HCH1   0   0.193  -34.2385   -5.6270   -7.4926
 J31  H17  H  HCH2   0   0.238  -32.1743   -5.3268   -8.8891
 J31  H18  H  HCH2   0   0.214  -31.6783   -6.9538   -8.4837
 J31  H19  H  HCH2   0   0.165  -33.6596   -7.8765   -9.6762
 J31  H20  H  HCH2   0   0.127  -34.3128   -6.2751   -9.8729
 J31  H32  H  HCH2   0   0.281  -29.3763   -8.1269   -7.3719
 J31  H33  H  HCH2   0   0.287  -30.4377   -8.6260   -6.0858
 J31  H34  H  HCH2   0   0.284  -28.4214   -9.0509   -4.6217
 J31  H35  H  HCH2   0   0.230  -27.3786   -8.5129   -5.9425
 J31  H36  H  HCH2   0   0.154  -27.6912   -7.2311   -3.2861
 J31  H37  H  HCH2   0   0.210  -26.6610   -6.6283   -4.5928
 J31  H38  H  HCH2   0   0.163  -28.0878   -4.5595   -4.7300
 J31  H39  H  HCH2   0   0.237  -29.0963   -5.1811   -3.4218
 J31  H40  H  HCH2   0   0.203  -27.5265   -2.6726   -3.3164
 J31  H41  H  HCH2   0   0.217  -28.5140   -3.3674   -2.0251
 J31  H42  H  HCH2   0   0.156  -26.4586   -3.6374   -0.6076
 J31  H43  H  HCH2   0   0.166  -25.4914   -2.8722   -1.8793
 J31  H44  H  HCH2   0   0.157  -26.0423   -1.8258    0.8881
 J31  H45  H  HCH2   0   0.221  -25.0609   -0.9875   -0.3280
 J31  H46  H  HCH2   0   0.178  -26.7391    0.8818   -0.3694
 J31  H47  H  HCH2   0   0.200  -27.7289    0.0117    0.8057
 J31  H48  H  HCH2   0   0.208  -26.4203    2.6888    1.2594
 J31  H49  H  HCH2   0   0.232  -27.4342    1.7928    2.3929
 J31  H50  H  HCH2   0   0.190  -25.5096    1.5678    3.9640
 J31  H51  H  HCH2   0   0.235  -24.4769    2.4653    2.8368
 J31  H52  H  HCH2   0   0.221  -25.3341    3.3818    5.6168
 J31  H53  H  HCH2   0   0.216  -24.2588    4.2412    4.4986
 J31  H54  H  HCH2   0   0.144  -25.9555    6.0687    4.2843
 J31  H55  H  HCH2   0   0.130  -27.0280    5.2088    5.3902
 J31  H56  H  HCH2   0   0.282  -25.7539    7.8928    5.7701
 J31  H57  H  HCH2   0   0.174  -26.8426    7.1157    6.9191
 J31  H58  H  HCH2   0   0.200  -25.0299    7.0657    8.6347
 J31  H59  H  HCH2   0   0.188  -23.9006    7.7812    7.4708
 J31  H60  H  HCH2   0   0.228  -24.7995    9.2049   10.0198
 J31  H61  H  HCH2   0   0.266  -23.6629    9.7580    8.7785
 J31  H62  H  HCH2   0   0.063  -25.2620   11.5719    8.1309
 J31  H63  H  HCH2   0   0.229  -26.3679   11.0595    9.4088
 J31  H64  H  HCH2   0   0.184  -24.8308   13.6546    9.0981
 J31  H65  H  HCH2   0   0.219  -25.9830   13.3192   10.3944
 J31  H66  H  HCH2   0   0.218  -24.1757   13.5091   12.0880
 J31  H67  H  HCH2   0   0.133  -22.9761   13.7435   10.8053
 J31  H68  H  HCH2   0   0.284  -23.7420   15.8510   12.9254
 J31  H69  H  HCH2   0   0.192  -22.4791   15.8836   11.6861
 J31  H70  H  HCH2   0   0.264  -23.6492   17.7330   10.5095
 J31  H71  H  HCH2   0   0.191  -24.9328   17.7204   11.7266
 J31  H72  H  HCH2   0   0.209  -22.8263   19.8726   11.0662
 J31  H73  H  HCH2   0   0.159  -24.1900   20.0512   12.1757
 J31  H74  H  HCH2   0   0.231  -22.6373   20.3304   14.0913
 J31  H75  H  HCH2   0   0.138  -21.2466   20.0473   13.0330
 J31  H76  H  HCH2   0   0.204  -21.9804   22.7101   14.5071
 J31  H77  H  HCH2   0   0.199  -20.5109   22.2557   13.6336
 J31  H78  H  HCH2   0   0.230  -20.9829   23.9224   11.8759
 J31  H79  H  HCH2   0   0.148  -22.5114   24.3596   12.6524
 J31  H80  H  HCH2   0   0.235  -19.9216   26.0334   12.2254
 J31  H81  H  HCH2   0   0.236  -21.5227   26.5750   12.7435
 J31  H82  H  HCH2   0   0.265  -20.6100   27.2284   14.9589
 J31  H83  H  HCH2   0   0.259  -19.0240   26.6132   14.5102
 J31  H84  H  HNH1   0   0.417  -18.6590   28.4161   13.1311
 J31  H85  H  HCH2   0   0.275  -19.9079   31.3894   13.3278
 J31  H86  H  HCH2   0   0.213  -18.8319   30.4029   12.3596
 J31  H87  H  HCH2   0   0.214  -20.6804   30.0725   10.6813
 J31  H88  H  HCH2   0   0.153  -21.7194   31.1117   11.6390
 J31  H89  H  HCH2   0   0.213  -20.1080   32.9976   11.3474
 J31  H90  H  HCH2   0   0.135  -19.0513   31.9625   10.4121
 J31  H91  H  HCH2   0   0.267  -20.8828   31.6115    8.7352
 J31  H92  H  HCH2   0   0.196  -21.9102   32.7148    9.6319
 J31  H2   H  HCR5   0   0.308  -19.2090   33.4230    8.4051
 J31  H4   H  H      0   0.232  -20.6028   33.1997    6.5268
 J31  H3   H  H      0   0.285  -20.0104   35.4160    5.9310
 J31  H94  H  HCH2   0   0.244  -18.7836   35.9826    7.8207
 J31  H93  H  HCH2   0   0.308  -20.0962   37.1434    8.0397
 J31  H96  H  HNR5   0   0.401  -22.9204   33.0874    7.3629
 J31  H95  H  HNR5   0   0.399  -22.0812   36.9186    6.4344

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
 J31  O23  C21  double    1.223  0.020  1.223
 J31  C21  N3   single    1.351  0.020  1.351
 J31  C21  C22  single    1.511  0.020  1.511
 J31  N3   C20  single    1.442  0.020  1.442
 J31  C20  C19  single    1.518  0.020  1.518
 J31  C19  O8   single    1.418  0.020  1.418
 J31  O8   C18  single    1.346  0.020  1.346
 J31  C18  C17  aromatic  1.394  0.020  1.394
 J31  C18  C13  aromatic  1.398  0.020  1.398
 J31  C17  C16  aromatic  1.388  0.020  1.388
 J31  C16  C15  aromatic  1.387  0.020  1.387
 J31  C15  C14  aromatic  1.389  0.020  1.389
 J31  C14  C13  aromatic  1.393  0.020  1.393
 J31  C13  C    single    1.502  0.020  1.502
 J31  C    N    single    1.342  0.020  1.342
 J31  C    O    double    1.219  0.020  1.219
 J31  N    C1   single    1.446  0.020  1.446
 J31  C1   C2   single    1.524  0.020  1.524
 J31  C2   C3   single    1.528  0.020  1.528
 J31  C3   C4   single    1.530  0.020  1.530
 J31  C4   C5   single    1.533  0.020  1.533
 J31  C5   N1   single    1.449  0.020  1.449
 J31  C5   C6   single    1.561  0.020  1.561
 J31  N1   C7   single    1.356  0.020  1.356
 J31  C7   O7   double    1.230  0.020  1.230
 J31  C7   N2   single    1.363  0.020  1.363
 J31  N2   C8   single    1.452  0.020  1.452
 J31  C8   C12  single    1.546  0.020  1.546
 J31  C8   C9   single    1.541  0.020  1.541
 J31  C12  O6   deloc     1.252  0.020  1.252
 J31  C12  O5   deloc     1.245  0.020  1.245
 J31  C9   C10  single    1.525  0.020  1.525
 J31  C10  C11  single    1.541  0.020  1.541
 J31  C11  O4   deloc     1.246  0.020  1.246
 J31  C11  O3   deloc     1.251  0.020  1.251
 J31  C6   O2   deloc     1.248  0.020  1.248
 J31  C6   O1   deloc     1.244  0.020  1.244
 J31  C22  C23  single    1.514  0.020  1.514
 J31  C23  O9   single    1.405  0.020  1.405
 J31  O9   C24  single    1.398  0.020  1.398
 J31  C24  C25  single    1.515  0.020  1.515
 J31  C25  O10  single    1.404  0.020  1.404
 J31  O10  C26  single    1.406  0.020  1.406
 J31  C26  C27  single    1.516  0.020  1.516
 J31  C27  O11  single    1.404  0.020  1.404
 J31  O11  C28  single    1.403  0.020  1.403
 J31  C28  C29  single    1.517  0.020  1.517
 J31  C29  O12  single    1.406  0.020  1.406
 J31  O12  C30  single    1.405  0.020  1.405
 J31  C30  C31  single    1.517  0.020  1.517
 J31  C31  O13  single    1.404  0.020  1.404
 J31  O13  C32  single    1.404  0.020  1.404
 J31  C32  C33  single    1.516  0.020  1.516
 J31  C33  O14  single    1.406  0.020  1.406
 J31  O14  C34  single    1.405  0.020  1.405
 J31  C34  C35  single    1.519  0.020  1.519
 J31  C35  O15  single    1.406  0.020  1.406
 J31  O15  C36  single    1.405  0.020  1.405
 J31  C36  C37  single    1.517  0.020  1.517
 J31  C37  O16  single    1.406  0.020  1.406
 J31  O16  C38  single    1.404  0.020  1.404
 J31  C38  C39  single    1.516  0.020  1.516
 J31  C39  O17  single    1.405  0.020  1.405
 J31  O17  C40  single    1.404  0.020  1.404
 J31  C40  C41  single    1.516  0.020  1.516
 J31  C41  O18  single    1.405  0.020  1.405
 J31  O18  C42  single    1.403  0.020  1.403
 J31  C42  C43  single    1.517  0.020  1.517
 J31  C43  O19  single    1.404  0.020  1.404
 J31  O19  C44  single    1.404  0.020  1.404
 J31  C44  C45  single    1.516  0.020  1.516
 J31  C45  O20  single    1.405  0.020  1.405
 J31  O20  C46  single    1.403  0.020  1.403
 J31  C46  C47  single    1.521  0.020  1.521
 J31  C47  N4   single    1.445  0.020  1.445
 J31  N4   C48  single    1.346  0.020  1.346
 J31  C48  O22  double    1.224  0.020  1.224
 J31  C48  C49  single    1.515  0.020  1.515
 J31  C49  C50  single    1.527  0.020  1.527
 J31  C50  C51  single    1.525  0.020  1.525
 J31  C51  C52  single    1.525  0.020  1.525
 J31  C52  C53  single    1.518  0.020  1.518
 J31  C53  C56  single    1.533  0.020  1.533
 J31  C53  S    single    1.825  0.020  1.825
 J31  C56  C55  single    1.558  0.020  1.558
 J31  C56  N6   single    1.439  0.020  1.439
 J31  C55  C54  single    1.533  0.020  1.533
 J31  C55  N5   single    1.439  0.020  1.439
 J31  C54  S    single    1.811  0.020  1.811
 J31  N6   C57  single    1.363  0.020  1.363
 J31  C57  O21  double    1.220  0.020  1.220
 J31  C57  N5   single    1.358  0.020  1.358
 J31  N3   H31  single    0.860  0.020  1.020
 J31  C20  H29  single    0.970  0.020  1.090
 J31  C20  H30  single    0.970  0.020  1.090
 J31  C19  H27  single    0.970  0.020  1.090
 J31  C19  H28  single    0.970  0.020  1.090
 J31  C17  H26  single    0.930  0.020  1.080
 J31  C16  H25  single    0.930  0.020  1.080
 J31  C15  H24  single    0.930  0.020  1.080
 J31  C14  H23  single    0.930  0.020  1.080
 J31  N    H5   single    0.860  0.020  1.020
 J31  C1   H6   single    0.970  0.020  1.090
 J31  C1   H7   single    0.970  0.020  1.090
 J31  C2   H8   single    0.970  0.020  1.090
 J31  C2   H9   single    0.970  0.020  1.090
 J31  C3   H10  single    0.970  0.020  1.090
 J31  C3   H11  single    0.970  0.020  1.090
 J31  C4   H12  single    0.970  0.020  1.090
 J31  C4   H13  single    0.970  0.020  1.090
 J31  C5   H    single    0.970  0.020  1.090
 J31  N1   H15  single    0.860  0.020  1.020
 J31  N2   H16  single    0.890  0.020  1.040
 J31  C8   H1   single    0.970  0.020  1.090
 J31  C9   H17  single    0.970  0.020  1.090
 J31  C9   H18  single    0.970  0.020  1.090
 J31  C10  H19  single    0.970  0.020  1.090
 J31  C10  H20  single    0.970  0.020  1.090
 J31  C22  H32  single    0.970  0.020  1.090
 J31  C22  H33  single    0.970  0.020  1.090
 J31  C23  H34  single    0.970  0.020  1.090
 J31  C23  H35  single    0.970  0.020  1.090
 J31  C24  H36  single    0.970  0.020  1.090
 J31  C24  H37  single    0.970  0.020  1.090
 J31  C25  H38  single    0.970  0.020  1.090
 J31  C25  H39  single    0.970  0.020  1.090
 J31  C26  H40  single    0.970  0.020  1.090
 J31  C26  H41  single    0.970  0.020  1.090
 J31  C27  H42  single    0.970  0.020  1.090
 J31  C27  H43  single    0.970  0.020  1.090
 J31  C28  H44  single    0.970  0.020  1.090
 J31  C28  H45  single    0.970  0.020  1.090
 J31  C29  H46  single    0.970  0.020  1.090
 J31  C29  H47  single    0.970  0.020  1.090
 J31  C30  H48  single    0.970  0.020  1.090
 J31  C30  H49  single    0.970  0.020  1.090
 J31  C31  H50  single    0.970  0.020  1.090
 J31  C31  H51  single    0.970  0.020  1.090
 J31  C32  H52  single    0.970  0.020  1.090
 J31  C32  H53  single    0.970  0.020  1.090
 J31  C33  H54  single    0.970  0.020  1.090
 J31  C33  H55  single    0.970  0.020  1.090
 J31  C34  H56  single    0.970  0.020  1.090
 J31  C34  H57  single    0.970  0.020  1.090
 J31  C35  H58  single    0.970  0.020  1.090
 J31  C35  H59  single    0.970  0.020  1.090
 J31  C36  H60  single    0.970  0.020  1.090
 J31  C36  H61  single    0.970  0.020  1.090
 J31  C37  H62  single    0.970  0.020  1.090
 J31  C37  H63  single    0.970  0.020  1.090
 J31  C38  H64  single    0.970  0.020  1.090
 J31  C38  H65  single    0.970  0.020  1.090
 J31  C39  H66  single    0.970  0.020  1.090
 J31  C39  H67  single    0.970  0.020  1.090
 J31  C40  H68  single    0.970  0.020  1.090
 J31  C40  H69  single    0.970  0.020  1.090
 J31  C41  H70  single    0.970  0.020  1.090
 J31  C41  H71  single    0.970  0.020  1.090
 J31  C42  H72  single    0.970  0.020  1.090
 J31  C42  H73  single    0.970  0.020  1.090
 J31  C43  H74  single    0.970  0.020  1.090
 J31  C43  H75  single    0.970  0.020  1.090
 J31  C44  H76  single    0.970  0.020  1.090
 J31  C44  H77  single    0.970  0.020  1.090
 J31  C45  H78  single    0.970  0.020  1.090
 J31  C45  H79  single    0.970  0.020  1.090
 J31  C46  H80  single    0.970  0.020  1.090
 J31  C46  H81  single    0.970  0.020  1.090
 J31  C47  H82  single    0.970  0.020  1.090
 J31  C47  H83  single    0.970  0.020  1.090
 J31  N4   H84  single    0.860  0.020  1.020
 J31  C49  H85  single    0.970  0.020  1.090
 J31  C49  H86  single    0.970  0.020  1.090
 J31  C50  H87  single    0.970  0.020  1.090
 J31  C50  H88  single    0.970  0.020  1.090
 J31  C51  H89  single    0.970  0.020  1.090
 J31  C51  H90  single    0.970  0.020  1.090
 J31  C52  H91  single    0.970  0.020  1.090
 J31  C52  H92  single    0.970  0.020  1.090
 J31  C53  H2   single    0.970  0.020  1.090
 J31  C56  H4   single    0.970  0.020  1.090
 J31  C55  H3   single    0.970  0.020  1.090
 J31  C54  H94  single    0.970  0.020  1.090
 J31  C54  H93  single    0.970  0.020  1.090
 J31  N6   H96  single    0.890  0.020  1.040
 J31  N5   H95  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
 J31  C22  C21  N3   117.60  3.000
 J31  C22  C21  O23  121.49  3.000
 J31  N3   C21  O23  120.82  3.000
 J31  H31  N3   C20  116.36  3.000
 J31  H31  N3   C21  114.79  3.000
 J31  C20  N3   C21  128.30  3.000
 J31  H30  C20  H29  106.23  3.000
 J31  H30  C20  C19  110.29  3.000
 J31  H29  C20  C19  107.52  3.000
 J31  H30  C20  N3   109.96  3.000
 J31  H29  C20  N3   108.78  3.000
 J31  C19  C20  N3   113.76  3.000
 J31  H28  C19  H27  107.06  3.000
 J31  H28  C19  O8   105.33  3.000
 J31  H27  C19  O8   112.15  3.000
 J31  H28  C19  C20  108.82  3.000
 J31  H27  C19  C20  111.29  3.000
 J31  O8   C19  C20  111.85  3.000
 J31  C18  O8   C19  121.94  3.000
 J31  C13  C18  C17  119.25  3.000
 J31  C13  C18  O8   115.51  3.000
 J31  C17  C18  O8   125.23  3.000
 J31  H26  C17  C16  118.42  3.000
 J31  H26  C17  C18  121.31  3.000
 J31  C16  C17  C18  120.25  3.000
 J31  H25  C16  C15  120.20  3.000
 J31  H25  C16  C17  118.86  3.000
 J31  C15  C16  C17  120.94  3.000
 J31  H24  C15  C14  120.46  3.000
 J31  H24  C15  C16  120.82  3.000
 J31  C14  C15  C16  118.72  3.000
 J31  H23  C14  C13  119.17  3.000
 J31  H23  C14  C15  119.61  3.000
 J31  C13  C14  C15  121.20  3.000
 J31  C    C13  C14  119.04  3.000
 J31  C    C13  C18  121.31  3.000
 J31  C14  C13  C18  119.64  3.000
 J31  O    C    N    123.54  3.000
 J31  O    C    C13  122.37  3.000
 J31  N    C    C13  114.08  3.000
 J31  H5   N    C1   117.45  3.000
 J31  H5   N    C    117.73  3.000
 J31  C1   N    C    124.76  3.000
 J31  H7   C1   H6   106.77  3.000
 J31  H7   C1   C2   110.06  3.000
 J31  H6   C1   C2   109.43  3.000
 J31  H7   C1   N    108.99  3.000
 J31  H6   C1   N    106.26  3.000
 J31  C2   C1   N    114.96  3.000
 J31  H9   C2   H8   106.31  3.000
 J31  H9   C2   C3   111.48  3.000
 J31  H8   C2   C3   110.56  3.000
 J31  H9   C2   C1   108.85  3.000
 J31  H8   C2   C1   109.78  3.000
 J31  C3   C2   C1   109.79  3.000
 J31  H11  C3   H10  105.27  3.000
 J31  H11  C3   C4   107.43  3.000
 J31  H10  C3   C4   109.06  3.000
 J31  H11  C3   C2   107.60  3.000
 J31  H10  C3   C2   108.88  3.000
 J31  C4   C3   C2   117.87  3.000
 J31  H13  C4   H12  105.91  3.000
 J31  H13  C4   C5   110.19  3.000
 J31  H12  C4   C5   107.28  3.000
 J31  H13  C4   C3   109.70  3.000
 J31  H12  C4   C3   107.41  3.000
 J31  C5   C4   C3   115.83  3.000
 J31  H    C5   C6   104.81  3.000
 J31  H    C5   N1   104.18  3.000
 J31  C6   C5   N1   111.93  3.000
 J31  H    C5   C4   106.50  3.000
 J31  C6   C5   C4   114.22  3.000
 J31  N1   C5   C4   114.05  3.000
 J31  H15  N1   C7   118.54  3.000
 J31  H15  N1   C5   117.80  3.000
 J31  C7   N1   C5   123.28  3.000
 J31  N2   C7   O7   122.44  3.000
 J31  N2   C7   N1   115.01  3.000
 J31  O7   C7   N1   122.47  3.000
 J31  H16  N2   C8   113.60  3.000
 J31  H16  N2   C7   119.27  3.000
 J31  C8   N2   C7   122.85  3.000
 J31  H1   C8   C9   108.33  3.000
 J31  H1   C8   C12  108.54  3.000
 J31  C9   C8   C12  111.23  3.000
 J31  H1   C8   N2   108.85  3.000
 J31  C9   C8   N2   111.47  3.000
 J31  C12  C8   N2   108.36  3.000
 J31  O5   C12  O6   126.55  3.000
 J31  O5   C12  C8   117.07  3.000
 J31  O6   C12  C8   116.35  3.000
 J31  H18  C9   H17  106.11  3.000
 J31  H18  C9   C10  110.15  3.000
 J31  H17  C9   C10  108.60  3.000
 J31  H18  C9   C8   108.59  3.000
 J31  H17  C9   C8   108.16  3.000
 J31  C10  C9   C8   114.86  3.000
 J31  H20  C10  H19  105.36  3.000
 J31  H20  C10  C11  107.20  3.000
 J31  H19  C10  C11  109.45  3.000
 J31  H20  C10  C9   108.58  3.000
 J31  H19  C10  C9   110.96  3.000
 J31  C11  C10  C9   114.79  3.000
 J31  O3   C11  O4   126.22  3.000
 J31  O3   C11  C10  116.45  3.000
 J31  O4   C11  C10  117.27  3.000
 J31  O1   C6   O2   126.83  3.000
 J31  O1   C6   C5   116.47  3.000
 J31  O2   C6   C5   116.61  3.000
 J31  H33  C22  H32  105.56  3.000
 J31  H33  C22  C23  110.30  3.000
 J31  H32  C22  C23  109.14  3.000
 J31  H33  C22  C21  109.40  3.000
 J31  H32  C22  C21  110.47  3.000
 J31  C23  C22  C21  111.79  3.000
 J31  H35  C23  H34  107.33  3.000
 J31  H35  C23  O9   110.87  3.000
 J31  H34  C23  O9   110.08  3.000
 J31  H35  C23  C22  110.26  3.000
 J31  H34  C23  C22  110.55  3.000
 J31  O9   C23  C22  107.77  3.000
 J31  C24  O9   C23  112.51  3.000
 J31  H37  C24  H36  107.29  3.000
 J31  H37  C24  C25  110.47  3.000
 J31  H36  C24  C25  109.74  3.000
 J31  H37  C24  O9   111.26  3.000
 J31  H36  C24  O9   110.88  3.000
 J31  C25  C24  O9   107.23  3.000
 J31  H39  C25  H38  106.95  3.000
 J31  H39  C25  O10  110.65  3.000
 J31  H38  C25  O10  110.49  3.000
 J31  H39  C25  C24  109.40  3.000
 J31  H38  C25  C24  110.00  3.000
 J31  O10  C25  C24  109.32  3.000
 J31  C26  O10  C25  112.15  3.000
 J31  H41  C26  H40  106.86  3.000
 J31  H41  C26  C27  109.37  3.000
 J31  H40  C26  C27  109.91  3.000
 J31  H41  C26  O10  110.61  3.000
 J31  H40  C26  O10  111.42  3.000
 J31  C27  C26  O10  108.64  3.000
 J31  H43  C27  H42  107.40  3.000
 J31  H43  C27  O11  111.45  3.000
 J31  H42  C27  O11  110.40  3.000
 J31  H43  C27  C26  110.45  3.000
 J31  H42  C27  C26  109.87  3.000
 J31  O11  C27  C26  107.30  3.000
 J31  C28  O11  C27  113.28  3.000
 J31  H45  C28  H44  107.52  3.000
 J31  H45  C28  C29  110.49  3.000
 J31  H44  C28  C29  109.45  3.000
 J31  H45  C28  O11  111.43  3.000
 J31  H44  C28  O11  110.59  3.000
 J31  C29  C28  O11  107.37  3.000
 J31  H47  C29  H46  106.86  3.000
 J31  H47  C29  O12  110.65  3.000
 J31  H46  C29  O12  111.46  3.000
 J31  H47  C29  C28  109.29  3.000
 J31  H46  C29  C28  110.25  3.000
 J31  O12  C29  C28  108.32  3.000
 J31  C30  O12  C29  113.13  3.000
 J31  H49  C30  H48  106.84  3.000
 J31  H49  C30  C31  109.50  3.000
 J31  H48  C30  C31  109.95  3.000
 J31  H49  C30  O12  110.59  3.000
 J31  H48  C30  O12  111.49  3.000
 J31  C31  C30  O12  108.45  3.000
 J31  H51  C31  H50  107.50  3.000
 J31  H51  C31  O13  111.46  3.000
 J31  H50  C31  O13  110.71  3.000
 J31  H51  C31  C30  110.23  3.000
 J31  H50  C31  C30  109.80  3.000
 J31  O13  C31  C30  107.14  3.000
 J31  C32  O13  C31  113.77  3.000
 J31  H53  C32  H52  107.57  3.000
 J31  H53  C32  C33  110.15  3.000
 J31  H52  C32  C33  109.89  3.000
 J31  H53  C32  O13  111.45  3.000
 J31  H52  C32  O13  110.67  3.000
 J31  C33  C32  O13  107.12  3.000
 J31  H55  C33  H54  106.77  3.000
 J31  H55  C33  O14  110.69  3.000
 J31  H54  C33  O14  111.28  3.000
 J31  H55  C33  C32  109.62  3.000
 J31  H54  C33  C32  109.61  3.000
 J31  O14  C33  C32  108.85  3.000
 J31  C34  O14  C33  112.54  3.000
 J31  H57  C34  H56  106.70  3.000
 J31  H57  C34  C35  109.93  3.000
 J31  H56  C34  C35  109.70  3.000
 J31  H57  C34  O14  110.61  3.000
 J31  H56  C34  O14  110.91  3.000
 J31  C35  C34  O14  108.97  3.000
 J31  H59  C35  H58  107.52  3.000
 J31  H59  C35  O15  111.30  3.000
 J31  H58  C35  O15  111.05  3.000
 J31  H59  C35  C34  109.83  3.000
 J31  H58  C35  C34  110.23  3.000
 J31  O15  C35  C34  106.93  3.000
 J31  C36  O15  C35  114.29  3.000
 J31  H61  C36  H60  107.46  3.000
 J31  H61  C36  C37  109.75  3.000
 J31  H60  C36  C37  110.38  3.000
 J31  H61  C36  O15  111.19  3.000
 J31  H60  C36  O15  111.01  3.000
 J31  C37  C36  O15  107.08  3.000
 J31  H63  C37  H62  106.86  3.000
 J31  H63  C37  O16  110.84  3.000
 J31  H62  C37  O16  111.14  3.000
 J31  H63  C37  C36  110.09  3.000
 J31  H62  C37  C36  109.17  3.000
 J31  O16  C37  C36  108.72  3.000
 J31  C38  O16  C37  112.71  3.000
 J31  H65  C38  H64  106.90  3.000
 J31  H65  C38  C39  110.07  3.000
 J31  H64  C38  C39  109.80  3.000
 J31  H65  C38  O16  110.90  3.000
 J31  H64  C38  O16  110.87  3.000
 J31  C39  C38  O16  108.30  3.000
 J31  H67  C39  H66  107.49  3.000
 J31  H67  C39  O17  111.20  3.000
 J31  H66  C39  O17  111.14  3.000
 J31  H67  C39  C38  109.64  3.000
 J31  H66  C39  C38  109.94  3.000
 J31  O17  C39  C38  107.44  3.000
 J31  C40  O17  C39  113.42  3.000
 J31  H69  C40  H68  107.35  3.000
 J31  H69  C40  C41  109.65  3.000
 J31  H68  C40  C41  110.26  3.000
 J31  H69  C40  O17  111.00  3.000
 J31  H68  C40  O17  110.99  3.000
 J31  C41  C40  O17  107.60  3.000
 J31  H71  C41  H70  107.10  3.000
 J31  H71  C41  O18  111.06  3.000
 J31  H70  C41  O18  111.21  3.000
 J31  H71  C41  C40  110.21  3.000
 J31  H70  C41  C40  109.27  3.000
 J31  O18  C41  C40  107.99  3.000
 J31  C42  O18  C41  112.78  3.000
 J31  H73  C42  H72  106.99  3.000
 J31  H73  C42  C43  109.98  3.000
 J31  H72  C42  C43  109.87  3.000
 J31  H73  C42  O18  111.00  3.000
 J31  H72  C42  O18  110.73  3.000
 J31  C43  C42  O18  108.27  3.000
 J31  H75  C43  H74  107.35  3.000
 J31  H75  C43  O19  111.06  3.000
 J31  H74  C43  O19  111.39  3.000
 J31  H75  C43  C42  109.85  3.000
 J31  H74  C43  C42  109.96  3.000
 J31  O19  C43  C42  107.25  3.000
 J31  C44  O19  C43  113.56  3.000
 J31  H77  C44  H76  107.22  3.000
 J31  H77  C44  C45  109.84  3.000
 J31  H76  C44  C45  110.47  3.000
 J31  H77  C44  O19  111.02  3.000
 J31  H76  C44  O19  111.14  3.000
 J31  C45  C44  O19  107.18  3.000
 J31  H79  C45  H78  107.13  3.000
 J31  H79  C45  O20  111.11  3.000
 J31  H78  C45  O20  111.04  3.000
 J31  H79  C45  C44  109.93  3.000
 J31  H78  C45  C44  109.19  3.000
 J31  O20  C45  C44  108.43  3.000
 J31  C46  O20  C45  112.16  3.000
 J31  H81  C46  H80  107.03  3.000
 J31  H81  C46  C47  109.68  3.000
 J31  H80  C46  C47  109.66  3.000
 J31  H81  C46  O20  110.93  3.000
 J31  H80  C46  O20  110.59  3.000
 J31  C47  C46  O20  108.93  3.000
 J31  H83  C47  H82  107.57  3.000
 J31  H83  C47  N4   108.09  3.000
 J31  H82  C47  N4   110.00  3.000
 J31  H83  C47  C46  109.95  3.000
 J31  H82  C47  C46  110.21  3.000
 J31  N4   C47  C46  110.93  3.000
 J31  H84  N4   C48  118.44  3.000
 J31  H84  N4   C47  117.21  3.000
 J31  C48  N4   C47  123.98  3.000
 J31  C49  C48  O22  121.98  3.000
 J31  C49  C48  N4   115.04  3.000
 J31  O22  C48  N4   122.95  3.000
 J31  H86  C49  H85  106.38  3.000
 J31  H86  C49  C50  109.79  3.000
 J31  H85  C49  C50  109.44  3.000
 J31  H86  C49  C48  111.24  3.000
 J31  H85  C49  C48  108.04  3.000
 J31  C50  C49  C48  111.78  3.000
 J31  H88  C50  H87  106.64  3.000
 J31  H88  C50  C51  109.64  3.000
 J31  H87  C50  C51  109.30  3.000
 J31  H88  C50  C49  109.69  3.000
 J31  H87  C50  C49  109.22  3.000
 J31  C51  C50  C49  112.19  3.000
 J31  H90  C51  H89  106.09  3.000
 J31  H90  C51  C52  109.26  3.000
 J31  H89  C51  C52  110.05  3.000
 J31  H90  C51  C50  109.59  3.000
 J31  H89  C51  C50  109.33  3.000
 J31  C52  C51  C50  112.34  3.000
 J31  H92  C52  H91  106.52  3.000
 J31  H92  C52  C53  109.78  3.000
 J31  H91  C52  C53  107.85  3.000
 J31  H92  C52  C51  109.92  3.000
 J31  H91  C52  C51  108.83  3.000
 J31  C53  C52  C51  113.66  3.000
 J31  H2   C53  S    107.64  3.000
 J31  H2   C53  C56  107.73  3.000
 J31  S    C53  C56  104.39  3.000
 J31  H2   C53  C52  109.10  3.000
 J31  S    C53  C52  113.15  3.000
 J31  C56  C53  C52  114.46  3.000
 J31  H4   C56  N6   111.26  3.000
 J31  H4   C56  C55  111.83  3.000
 J31  N6   C56  C55  102.78  3.000
 J31  H4   C56  C53  109.13  3.000
 J31  N6   C56  C53  112.95  3.000
 J31  C55  C56  C53  108.79  3.000
 J31  H3   C55  N5   110.88  3.000
 J31  H3   C55  C54  109.15  3.000
 J31  N5   C55  C54  113.84  3.000
 J31  H3   C55  C56  111.66  3.000
 J31  N5   C55  C56  102.28  3.000
 J31  C54  C55  C56  108.90  3.000
 J31  H93  C54  H94  108.17  3.000
 J31  H93  C54  S    110.46  3.000
 J31  H94  C54  S    109.58  3.000
 J31  H93  C54  C55  112.13  3.000
 J31  H94  C54  C55  110.05  3.000
 J31  S    C54  C55  106.42  3.000
 J31  C54  S    C53   89.18  3.000
 J31  H96  N6   C57  120.28  3.000
 J31  H96  N6   C56  121.82  3.000
 J31  C57  N6   C56  113.40  3.000
 J31  N5   C57  O21  126.52  3.000
 J31  N5   C57  N6   107.10  3.000
 J31  O21  C57  N6   126.37  3.000
 J31  H95  N5   C57  121.51  3.000
 J31  H95  N5   C55  122.52  3.000
 J31  C57  N5   C55  113.89  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
 J31  CONST_01  C15  C16  C17  C18     0.00   0.0  0
 J31  CONST_02  C15  C14  C13  C18     0.00   0.0  0
 J31  CONST_03  C14  C13  C18  C17     0.00   0.0  0
 J31  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 J31  CONST_05  C13  C18  C17  C16     0.00   0.0  0
 J31  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 J31  CONST_07  N5   C57  N6   C56     0.00   0.0  0
 J31  CONST_08  N6   C57  N5   C55     0.00   0.0  0
 J31  CONST_09  C16  C17  C18  O8    180.00   0.0  0
 J31  CONST_10  C14  C13  C18  O8    180.00   0.0  0
 J31  CONST_11  C    C13  C18  C17   180.00   0.0  0
 J31  CONST_12  C    C13  C14  C15   180.00   0.0  0
 J31  CONST_13  O21  C57  N6   C56   180.00   0.0  0
 J31  CONST_14  O21  C57  N5   C55   180.00   0.0  0
 J31  CONST_15  H25  C16  C17  C18   180.00   0.0  0
 J31  CONST_16  H23  C14  C13  C18   180.00   0.0  0
 J31  CONST_17  H24  C15  C16  C17   180.00   0.0  0
 J31  CONST_18  H26  C17  C16  C15   180.00   0.0  0
 J31  CONST_19  H95  N5   C57  N6    180.00   0.0  0
 J31  CONST_21  C1   N    C    C13   180.00   0.0  0
 J31  CONST_22  H5   N    C    C13     0.00   0.0  0
 J31  CONST_23  C20  N3   C21  O23   180.00   0.0  0
 J31  CONST_24  C22  C21  N3   C20     0.00   0.0  0
 J31  CONST_25  O    C    N    C1      0.00   0.0  0
 J31  CONST_26  O7   C7   N1   C5      0.00   0.0  0
 J31  CONST_28  O22  C48  N4   C47     0.00   0.0  0
 J31  CONST_29  C49  C48  N4   C47   180.00   0.0  0
 J31  CONST_30  N2   C7   N1   C5    180.00   0.0  0
 J31  CONST_32  H31  N3   C21  O23     0.00   0.0  0
 J31  CONST_33  H15  N1   C7   O7    180.00   0.0  0
 J31  CONST_34  H16  N2   C7   O7    180.00   0.0  0
 J31  CONST_35  H84  N4   C48  O22   180.00   0.0  0
 J31  Var_01    C55  C54  S    C53    40.15  30.0  1
 J31  Var_02    C17  C18  O8   C19    12.56  30.0  2
 J31  Var_03    N    C    C13  C18   125.73  30.0  2
 J31  Var_04    C53  C52  C51  C50  -175.98  30.0  3
 J31  Var_05    H27  C19  O8   C18   -38.42  30.0  2
 J31  Var_06    C23  C22  C21  O23     5.22  30.0  3
 J31  Var_07    C19  C20  N3   C21    97.69  30.0  3
 J31  Var_08    O9   C23  C22  C21  -177.82  30.0  3
 J31  Var_09    O8   C19  C20  N3    -67.05  30.0  3
 J31  Var_10    C2   C1   N    C      86.72  30.0  3
 J31  Var_11    C3   C2   C1   N     168.14  30.0  3
 J31  Var_12    C4   C3   C2   C1    169.78  30.0  3
 J31  Var_13    C5   C4   C3   C2     71.97  30.0  3
 J31  Var_14    C11  C10  C9   C8    168.89  30.0  3
 J31  Var_15    O4   C11  C10  C9    -34.53  30.0  3
 J31  Var_16    C25  C24  O9   C23  -177.74  30.0  3
 J31  Var_17    O10  C25  C24  O9   -179.80  30.0  3
 J31  Var_18    C27  C26  O10  C25   178.70  30.0  3
 J31  Var_19    O11  C27  C26  O10  -176.25  30.0  3
 J31  Var_20    C29  C28  O11  C27  -177.29  30.0  3
 J31  Var_21    O12  C29  C28  O11   177.40  30.0  3
 J31  Var_22    C31  C30  O12  C29   178.38  30.0  3
 J31  Var_23    O13  C31  C30  O12  -179.08  30.0  3
 J31  Var_24    C33  C32  O13  C31   178.02  30.0  3
 J31  Var_25    O14  C33  C32  O13   178.88  30.0  3
 J31  Var_26    C35  C34  O14  C33  -177.44  30.0  3
 J31  Var_27    O15  C35  C34  O14   177.84  30.0  3
 J31  Var_28    C37  C36  O15  C35   173.52  30.0  3
 J31  Var_29    O16  C37  C36  O15  -178.18  30.0  3
 J31  Var_30    C39  C38  O16  C37  -176.80  30.0  3
 J31  Var_31    O17  C39  C38  O16   176.29  30.0  3
 J31  Var_32    C41  C40  O17  C39   172.07  30.0  3
 J31  Var_33    O18  C41  C40  O17   179.44  30.0  3
 J31  Var_34    C43  C42  O18  C41  -179.87  30.0  3
 J31  Var_35    O19  C43  C42  O18   175.72  30.0  3
 J31  Var_36    C45  C44  O19  C43   172.14  30.0  3
 J31  Var_37    O20  C45  C44  O19   176.75  30.0  3
 J31  Var_38    C47  C46  O20  C45   175.53  30.0  3
 J31  Var_39    N4   C47  C46  O20   175.23  30.0  3
 J31  Var_40    C48  N4   C47  C46    81.24  30.0  3
 J31  Var_41    C50  C49  C48  N4    125.04  30.0  3
 J31  Var_42    C51  C50  C49  C48  -179.67  30.0  3
 J31  Var_43    C52  C51  C50  C49   178.28  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
 J31  chir_01  C5   C4   N1   C6   positiv
 J31  chir_02  C8   N2   C12  C9   positiv
 J31  chir_03  C53  C52  C56  S    negativ
 J31  chir_04  C56  N6   C55  C53  negativ
 J31  chir_05  C55  N5   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
 J31  plan-1  O8   0.020
 J31  plan-1  C18  0.020
 J31  plan-1  C17  0.020
 J31  plan-1  C16  0.020
 J31  plan-1  C15  0.020
 J31  plan-1  C14  0.020
 J31  plan-1  C13  0.020
 J31  plan-1  C    0.020
 J31  plan-1  H26  0.020
 J31  plan-1  H25  0.020
 J31  plan-1  H24  0.020
 J31  plan-1  H23  0.020
 J31  plan-2  C56  0.020
 J31  plan-2  C55  0.020
 J31  plan-2  N6   0.020
 J31  plan-2  C57  0.020
 J31  plan-2  O21  0.020
 J31  plan-2  N5   0.020
 J31  plan-2  H96  0.020
 J31  plan-2  H95  0.020
 J31  plan-3  C8   0.020
 J31  plan-3  C12  0.020
 J31  plan-3  O6   0.020
 J31  plan-3  O5   0.020
 J31  plan-4  C10  0.020
 J31  plan-4  C11  0.020
 J31  plan-4  O4   0.020
 J31  plan-4  O3   0.020
 J31  plan-5  C5   0.020
 J31  plan-5  C6   0.020
 J31  plan-5  O2   0.020
 J31  plan-5  O1   0.020
 J31  plan-6  O23  0.020
 J31  plan-6  C21  0.020
 J31  plan-6  N3   0.020
 J31  plan-6  C20  0.020
 J31  plan-6  C22  0.020
 J31  plan-6  H31  0.020
 J31  plan-7  C13  0.020
 J31  plan-7  C    0.020
 J31  plan-7  N    0.020
 J31  plan-7  C1   0.020
 J31  plan-7  O    0.020
 J31  plan-7  H5   0.020
 J31  plan-8  C5   0.020
 J31  plan-8  N1   0.020
 J31  plan-8  C7   0.020
 J31  plan-8  O7   0.020
 J31  plan-8  N2   0.020
 J31  plan-8  C8   0.020
 J31  plan-8  H15  0.020
 J31  plan-8  H16  0.020
 J31  plan-9  C47  0.020
 J31  plan-9  N4   0.020
 J31  plan-9  C48  0.020
 J31  plan-9  O22  0.020
 J31  plan-9  C49  0.020
 J31  plan-9  H84  0.020

