# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 19 03:03:32 2022
#   Inital geometry file: a 398 line input string
#   Ligand name: N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}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](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[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
 J37  J37  'N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid'  ligand  179  87  .  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_J37
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
 J37  BR   BR  BR     0   0.001  -20.2241   40.7581  -17.5004
 J37  C54  C   C      0  -0.127  -20.4061   39.6024  -16.0152
 J37  C53  C   C1     0  -0.207  -20.2859   38.2338  -16.1934
 J37  C52  C   C1     0  -0.362  -20.4161   37.3919  -15.0965
 J37  C55  C   C1     0  -0.254  -20.6531   40.1363  -14.7589
 J37  C56  C   C1     0  -0.255  -20.7769   39.2779  -13.6774
 J37  C51  C   C      0   0.160  -20.6628   37.8981  -13.8269
 J37  C50  C   CH2    0  -0.315  -20.8435   37.0221  -12.6102
 J37  N2   N   NT     0  -0.531  -20.3438   35.6698  -12.7371
 J37  C11  C   CH2    0  -0.307  -21.3177   34.5908  -12.7086
 J37  C10  C   CH2    0  -0.434  -22.1770   34.4876  -13.9654
 J37  C9   C   CH2    0  -0.416  -23.0300   33.2188  -13.9311
 J37  C8   C   CH2    0  -0.443  -22.2507   31.9838  -14.3863
 J37  C1   C   CH1    0  -0.191  -22.7992   30.6711  -13.8306
 J37  N    N   NH1    0  -0.630  -22.7520   30.6431  -12.3834
 J37  C2   C   C      0   0.728  -21.5862   30.4800  -11.7076
 J37  O6   O   O      0  -0.462  -20.4907   30.5103  -12.2717
 J37  N1   N   NH1    0  -0.775  -21.7121   30.2933  -10.3687
 J37  C3   C   CH1    0  -0.080  -20.5987   30.4182   -9.4500
 J37  C7   C   C      0   0.366  -21.0017   29.7759   -8.1035
 J37  O5   O   O      0  -0.633  -22.1962   29.9111   -7.7661
 J37  O4   O   OC    -1  -0.650  -20.1019   29.2054   -7.4563
 J37  C4   C   CH2    0  -0.463  -20.1986   31.8904   -9.2578
 J37  C5   C   CH2    0  -0.510  -18.9375   32.1121   -8.4372
 J37  C6   C   C      0   0.307  -18.4169   33.5630   -8.4214
 J37  O3   O   O      0  -0.353  -18.6563   34.2744   -9.4227
 J37  O2   O   OC    -1  -0.835  -17.7652   33.9071   -7.4145
 J37  C    C   C      0   0.436  -22.1942   29.3865  -14.4732
 J37  O1   O   OC    -1  -0.740  -21.7079   29.5083  -15.6148
 J37  O    O   O      0  -0.631  -22.3145   28.3350  -13.8188
 J37  C12  C   C      0   0.535  -19.0007   35.4989  -12.7739
 J37  O21  O   O      0  -0.346  -18.2470   36.4632  -12.7387
 J37  C13  C   CH2    0  -0.629  -18.4641   34.0875  -12.8730
 J37  C14  C   CH2    0  -0.137  -16.9446   34.0604  -12.9813
 J37  O7   O   O2     0  -0.519  -16.4536   32.7387  -13.0184
 J37  C15  C   CH2    0  -0.219  -16.3713   32.1044  -11.7603
 J37  C16  C   CH2    0  -0.169  -16.8044   30.6612  -11.9318
 J37  O8   O   O2     0  -0.548  -16.6814   30.0138  -10.6892
 J37  C17  C   CH2    0  -0.160  -17.0775   28.6672  -10.7329
 J37  C18  C   CH2    0  -0.154  -17.0247   28.1171   -9.3212
 J37  O9   O   O2     0  -0.461  -17.3763   26.7576   -9.3815
 J37  C19  C   CH2    0  -0.174  -17.4283   26.1432   -8.1201
 J37  C20  C   CH2    0  -0.176  -17.7666   24.6820   -8.3413
 J37  O10  O   O2     0  -0.450  -17.7749   24.0362   -7.0939
 J37  C21  C   CH2    0  -0.175  -18.0162   22.6574   -7.2050
 J37  C22  C   CH2    0  -0.131  -17.8811   22.0339   -5.8292
 J37  O11  O   O2     0  -0.528  -18.0862   20.6528   -5.9781
 J37  C23  C   CH2    0  -0.165  -17.8887   19.9187   -4.7979
 J37  C24  C   CH2    0  -0.181  -18.0287   18.4506   -5.1521
 J37  O12  O   O2     0  -0.502  -17.8204   17.6958   -3.9865
 J37  C25  C   CH2    0  -0.202  -17.8707   16.3118   -4.2190
 J37  C26  C   CH2    0  -0.172  -17.6310   15.6060   -2.8993
 J37  O13  O   O2     0  -0.502  -17.6361   14.2235   -3.1468
 J37  C27  C   CH2    0  -0.220  -17.4164   13.4565   -1.9911
 J37  C28  C   CH2    0  -0.154  -17.3537   12.0004   -2.4084
 J37  O14  O   O2     0  -0.447  -17.1337   11.2298   -1.2550
 J37  C29  C   CH2    0  -0.169  -16.9731    9.8630   -1.5341
 J37  C30  C   CH2    0  -0.200  -16.7427    9.1407   -0.2215
 J37  O15  O   O2     0  -0.533  -16.5283    7.7841   -0.5139
 J37  C31  C   CH2    0  -0.177  -16.2854    7.0040    0.6284
 J37  C32  C   CH2    0  -0.187  -15.9775    5.5942    0.1634
 J37  O16  O   O2     0  -0.555  -15.7299    4.8058    1.2990
 J37  C33  C   CH2    0  -0.165  -15.3773    3.4857    0.9761
 J37  C34  C   CH2    0  -0.107  -15.1304    2.7359    2.2703
 J37  O17  O   O2     0  -0.524  -14.7490    1.4263    1.9371
 J37  C35  C   CH2    0  -0.136  -14.5011    0.6223    3.0615
 J37  C36  C   CH2    0  -0.195  -14.0631   -0.7417    2.5654
 J37  O18  O   O2     0  -0.547  -13.8285   -1.5559    3.6854
 J37  C37  C   CH2    0  -0.154  -13.3907   -2.8445    3.3398
 J37  C38  C   CH2    0  -0.325  -13.2102   -3.6462    4.6206
 J37  N3   N   NH1    0  -0.639  -12.6970   -4.9683    4.3540
 J37  C39  C   C      0   0.557  -13.4722   -6.0117    4.0049
 J37  O20  O   O      0  -0.442  -14.6873   -5.9219    3.8916
 J37  C40  C   CH2    0  -0.587  -12.7380   -7.3190    3.8011
 J37  C41  C   CH2    0  -0.416  -13.2082   -8.0842    2.5692
 J37  C42  C   CH2    0  -0.446  -12.4802   -9.4127    2.4179
 J37  C43  C   CH2    0  -0.421  -12.9067  -10.1930    1.1813
 J37  C44  C   CH2    0  -0.397  -12.1880  -11.5322    1.0735
 J37  C45  C   CR15   0  -0.378  -12.4859  -12.2927   -0.2051
 J37  C48  C   C      0  -0.117  -11.7083  -13.6075   -0.3556
 J37  C47  C   C      0  -0.038  -12.4648  -14.5227   -1.3643
 J37  C46  C   CH2    0  -0.575  -13.7907  -13.8530   -1.7435
 J37  S    S   S2     0   0.038  -14.2374  -12.7777   -0.3562
 J37  N5   N   NR15   0  -0.623  -11.7030  -14.3999    0.8471
 J37  C49  C   CR5    0   0.611  -12.2171  -15.6498    0.6783
 J37  O19  O   O      0  -0.631  -12.2866  -16.5238    1.5268
 J37  N4   N   NR15   0  -0.551  -12.6259  -15.7409   -0.6141
 J37  H92  H   H      0   0.266  -20.0913   37.8129  -17.1710
 J37  H91  H   H      0   0.236  -20.3108   36.3261  -15.2499
 J37  H93  H   H      0   0.257  -20.7449   41.2044  -14.6129
 J37  H94  H   H      0   0.259  -20.9613   39.6988  -12.6957
 J37  H89  H   HCH2   0   0.252  -20.3835   37.5154  -11.7501
 J37  H90  H   HCH2   0   0.264  -21.9098   36.9543  -12.3846
 J37  H20  H   HCH2   0   0.261  -20.8064   33.6477  -12.5313
 J37  H21  H   HCH2   0   0.239  -21.9705   34.7411  -11.8432
 J37  H18  H   HCH2   0   0.227  -22.8105   35.3753  -14.0477
 J37  H19  H   HCH2   0   0.216  -21.5369   34.4782  -14.8527
 J37  H16  H   HCH2   0   0.172  -23.4092   33.0775  -12.9136
 J37  H17  H   HCH2   0   0.254  -23.9117   33.3451  -14.5642
 J37  H14  H   HCH2   0   0.190  -22.2669   31.9395  -15.4755
 J37  H15  H   HCH2   0   0.251  -21.1993   32.0764  -14.1074
 J37  H    H   HCH1   0   0.295  -23.8685   30.6385  -14.0764
 J37  H6   H   HNH1   0   0.393  -23.6148   30.4903  -11.8899
 J37  H7   H   HNH1   0   0.347  -22.6162   30.3881   -9.9306
 J37  H1   H   HCH1   0   0.266  -19.7445   29.8741   -9.8588
 J37  H8   H   HCH2   0   0.199  -20.0549   32.3340  -10.2448
 J37  H9   H   HCH2   0   0.199  -21.0434   32.4217   -8.8051
 J37  H10  H   HCH2   0   0.246  -19.0758   31.7712   -7.4098
 J37  H11  H   HCH2   0   0.177  -18.1360   31.4841   -8.8478
 J37  H22  H   HCH2   0   0.292  -18.7764   33.5375  -11.9814
 J37  H23  H   HCH2   0   0.201  -18.9061   33.5724  -13.7311
 J37  H24  H   HCH2   0   0.253  -16.6225   34.5381  -13.9081
 J37  H25  H   HCH2   0   0.194  -16.4947   34.6212  -12.1549
 J37  H26  H   HCH2   0   0.261  -15.3430   32.1489  -11.3791
 J37  H27  H   HCH2   0   0.238  -17.0133   32.5897  -11.0162
 J37  H28  H   HCH2   0   0.247  -17.8416   30.6299  -12.2875
 J37  H29  H   HCH2   0   0.229  -16.1808   30.1696  -12.6925
 J37  H30  H   HCH2   0   0.165  -18.0972   28.5694  -11.1309
 J37  H31  H   HCH2   0   0.248  -16.4156   28.0845  -11.3896
 J37  H32  H   HCH2   0   0.216  -16.0144   28.2447   -8.9069
 J37  H33  H   HCH2   0   0.199  -17.7170   28.6728   -8.6744
 J37  H34  H   HCH2   0   0.181  -16.4643   26.2254   -7.5983
 J37  H35  H   HCH2   0   0.203  -18.1856   26.6184   -7.4809
 J37  H36  H   HCH2   0   0.171  -18.7424   24.5932   -8.8392
 J37  H37  H   HCH2   0   0.166  -17.0197   24.2299   -9.0092
 J37  H38  H   HCH2   0   0.230  -19.0200   22.4635   -7.6083
 J37  H39  H   HCH2   0   0.222  -17.2956   22.1871   -7.8889
 J37  H40  H   HCH2   0   0.237  -16.8817   22.2429   -5.4229
 J37  H41  H   HCH2   0   0.170  -18.6124   22.4725   -5.1361
 J37  H42  H   HCH2   0   0.167  -16.8907   20.1069   -4.3781
 J37  H43  H   HCH2   0   0.211  -18.6225   20.1960   -4.0283
 J37  H44  H   HCH2   0   0.234  -19.0262   18.2590   -5.5720
 J37  H45  H   HCH2   0   0.249  -17.2949   18.1882   -5.9272
 J37  H46  H   HCH2   0   0.218  -18.8458   16.0161   -4.6310
 J37  H47  H   HCH2   0   0.177  -17.1058   16.0082   -4.9475
 J37  H48  H   HCH2   0   0.246  -16.6694   15.9254   -2.4734
 J37  H49  H   HCH2   0   0.201  -18.4124   15.8808   -2.1771
 J37  H50  H   HCH2   0   0.220  -16.4755   13.7428   -1.5008
 J37  H51  H   HCH2   0   0.259  -18.2228   13.6062   -1.2594
 J37  H52  H   HCH2   0   0.231  -18.2905   11.7093   -2.9039
 J37  H53  H   HCH2   0   0.164  -16.5429   11.8585   -3.1367
 J37  H54  H   HCH2   0   0.129  -17.8619    9.4553   -2.0359
 J37  H55  H   HCH2   0   0.261  -16.1179    9.6980   -2.2044
 J37  H56  H   HCH2   0   0.215  -15.8742    9.5734    0.2949
 J37  H57  H   HCH2   0   0.256  -17.6111    9.2707    0.4393
 J37  H58  H   HCH2   0   0.246  -15.4364    7.4004    1.2026
 J37  H59  H   HCH2   0   0.182  -17.1576    7.0007    1.2970
 J37  H60  H   HCH2   0   0.273  -16.8225    5.1956   -0.4154
 J37  H61  H   HCH2   0   0.233  -15.1044    5.6071   -0.5040
 J37  H62  H   HCH2   0   0.256  -16.1763    2.9924    0.4048
 J37  H63  H   HCH2   0   0.164  -14.4720    3.4619    0.3533
 J37  H64  H   HCH2   0   0.126  -14.3449    3.2394    2.8512
 J37  H65  H   HCH2   0   0.221  -16.0412    2.7382    2.8854
 J37  H66  H   HCH2   0   0.196  -13.7164    1.0604    3.6942
 J37  H67  H   HCH2   0   0.196  -15.4025    0.5241    3.6826
 J37  H68  H   HCH2   0   0.254  -14.8415   -1.1746    1.9214
 J37  H69  H   HCH2   0   0.240  -13.1553   -0.6422    1.9538
 J37  H70  H   HCH2   0   0.261  -14.1184   -3.3453    2.6871
 J37  H71  H   HCH2   0   0.163  -12.4388   -2.8040    2.7918
 J37  H72  H   HCH2   0   0.273  -12.5053   -3.1382    5.2796
 J37  H73  H   HCH2   0   0.240  -14.1593   -3.7214    5.1525
 J37  H74  H   HNH1   0   0.397  -11.6991   -5.0962    4.3817
 J37  H75  H   HCH2   0   0.248  -11.6591   -7.1543    3.7451
 J37  H76  H   HCH2   0   0.279  -12.9064   -7.9307    4.6940
 J37  H77  H   HCH2   0   0.248  -14.2842   -8.2615    2.6331
 J37  H78  H   HCH2   0   0.170  -13.0455   -7.4755    1.6744
 J37  H79  H   HCH2   0   0.190  -11.4003   -9.2349    2.3762
 J37  H80  H   HCH2   0   0.222  -12.6526  -10.0244    3.3101
 J37  H81  H   HCH2   0   0.238  -13.9897  -10.3512    1.2088
 J37  H82  H   HCH2   0   0.256  -12.7066   -9.5972    0.2847
 J37  H83  H   HCH2   0   0.252  -11.1065  -11.3608    1.1149
 J37  H84  H   HCH2   0   0.207  -12.4368  -12.1536    1.9379
 J37  H2   H   HCR5   0   0.237  -12.2420  -11.6606   -1.0661
 J37  H4   H   H      0   0.258  -10.6906  -13.3878   -0.6906
 J37  H3   H   H      0   0.300  -11.8786  -14.6970   -2.2694
 J37  H86  H   HCH2   0   0.277  -13.6635  -13.2523   -2.6456
 J37  H85  H   HCH2   0   0.268  -14.5800  -14.5805   -1.9306
 J37  H88  H   HNR5   0   0.395  -11.0777  -14.2061    1.6110
 J37  H87  H   HNR5   0   0.431  -13.2121  -16.4962   -0.9283

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
 J37  BR   C54  single    1.891  0.020  1.891
 J37  C54  C53  aromatic  1.385  0.020  1.385
 J37  C54  C55  aromatic  1.387  0.020  1.387
 J37  C53  C52  aromatic  1.389  0.020  1.389
 J37  C52  C51  aromatic  1.389  0.020  1.389
 J37  C55  C56  aromatic  1.386  0.020  1.386
 J37  C56  C51  aromatic  1.392  0.020  1.392
 J37  C51  C50  single    1.510  0.020  1.510
 J37  C50  N2   single    1.447  0.020  1.447
 J37  N2   C11  single    1.454  0.020  1.454
 J37  N2   C12  single    1.354  0.020  1.354
 J37  C11  C10  single    1.526  0.020  1.526
 J37  C10  C9   single    1.529  0.020  1.529
 J37  C9   C8   single    1.530  0.020  1.530
 J37  C8   C1   single    1.527  0.020  1.527
 J37  C1   N    single    1.448  0.020  1.448
 J37  C1   C    single    1.559  0.020  1.559
 J37  N    C2   single    1.357  0.020  1.357
 J37  C2   O6   double    1.233  0.020  1.233
 J37  C2   N1   single    1.358  0.020  1.358
 J37  N1   C3   single    1.449  0.020  1.449
 J37  C3   C7   single    1.545  0.020  1.545
 J37  C3   C4   single    1.538  0.020  1.538
 J37  C7   O5   deloc     1.249  0.020  1.249
 J37  C7   O4   deloc     1.247  0.020  1.247
 J37  C4   C5   single    1.521  0.020  1.521
 J37  C5   C6   single    1.542  0.020  1.542
 J37  C6   O3   deloc     1.251  0.020  1.251
 J37  C6   O2   deloc     1.248  0.020  1.248
 J37  C    O1   deloc     1.247  0.020  1.247
 J37  C    O    deloc     1.244  0.020  1.244
 J37  C12  O21  double    1.224  0.020  1.224
 J37  C12  C13  single    1.513  0.020  1.513
 J37  C13  C14  single    1.524  0.020  1.524
 J37  C14  O7   single    1.410  0.020  1.410
 J37  O7   C15  single    1.411  0.020  1.411
 J37  C15  C16  single    1.516  0.020  1.516
 J37  C16  O8   single    1.407  0.020  1.407
 J37  O8   C17  single    1.404  0.020  1.404
 J37  C17  C18  single    1.516  0.020  1.516
 J37  C18  O9   single    1.406  0.020  1.406
 J37  O9   C19  single    1.404  0.020  1.404
 J37  C19  C20  single    1.516  0.020  1.516
 J37  C20  O10  single    1.405  0.020  1.405
 J37  O10  C21  single    1.404  0.020  1.404
 J37  C21  C22  single    1.517  0.020  1.517
 J37  C22  O11  single    1.404  0.020  1.404
 J37  O11  C23  single    1.404  0.020  1.404
 J37  C23  C24  single    1.517  0.020  1.517
 J37  C24  O12  single    1.404  0.020  1.404
 J37  O12  C25  single    1.404  0.020  1.404
 J37  C25  C26  single    1.516  0.020  1.516
 J37  C26  O13  single    1.405  0.020  1.405
 J37  O13  C27  single    1.404  0.020  1.404
 J37  C27  C28  single    1.516  0.020  1.516
 J37  C28  O14  single    1.404  0.020  1.404
 J37  O14  C29  single    1.404  0.020  1.404
 J37  C29  C30  single    1.516  0.020  1.516
 J37  C30  O15  single    1.404  0.020  1.404
 J37  O15  C31  single    1.404  0.020  1.404
 J37  C31  C32  single    1.516  0.020  1.516
 J37  C32  O16  single    1.405  0.020  1.405
 J37  O16  C33  single    1.404  0.020  1.404
 J37  C33  C34  single    1.516  0.020  1.516
 J37  C34  O17  single    1.404  0.020  1.404
 J37  O17  C35  single    1.404  0.020  1.404
 J37  C35  C36  single    1.516  0.020  1.516
 J37  C36  O18  single    1.404  0.020  1.404
 J37  O18  C37  single    1.404  0.020  1.404
 J37  C37  C38  single    1.522  0.020  1.522
 J37  C38  N3   single    1.443  0.020  1.443
 J37  N3   C39  single    1.346  0.020  1.346
 J37  C39  O20  double    1.224  0.020  1.224
 J37  C39  C40  single    1.513  0.020  1.513
 J37  C40  C41  single    1.525  0.020  1.525
 J37  C41  C42  single    1.522  0.020  1.522
 J37  C42  C43  single    1.523  0.020  1.523
 J37  C43  C44  single    1.524  0.020  1.524
 J37  C44  C45  single    1.517  0.020  1.517
 J37  C45  C48  single    1.535  0.020  1.535
 J37  C45  S    single    1.824  0.020  1.824
 J37  C48  C47  single    1.558  0.020  1.558
 J37  C48  N5   single    1.440  0.020  1.440
 J37  C47  C46  single    1.533  0.020  1.533
 J37  C47  N4   single    1.440  0.020  1.440
 J37  C46  S    single    1.811  0.020  1.811
 J37  N5   C49  single    1.362  0.020  1.362
 J37  C49  O19  double    1.220  0.020  1.220
 J37  C49  N4   single    1.359  0.020  1.359
 J37  C53  H92  single    0.930  0.020  1.080
 J37  C52  H91  single    0.930  0.020  1.080
 J37  C55  H93  single    0.930  0.020  1.080
 J37  C56  H94  single    0.930  0.020  1.080
 J37  C50  H89  single    0.970  0.020  1.090
 J37  C50  H90  single    0.970  0.020  1.090
 J37  C11  H20  single    0.970  0.020  1.090
 J37  C11  H21  single    0.970  0.020  1.090
 J37  C10  H18  single    0.970  0.020  1.090
 J37  C10  H19  single    0.970  0.020  1.090
 J37  C9   H16  single    0.970  0.020  1.090
 J37  C9   H17  single    0.970  0.020  1.090
 J37  C8   H14  single    0.970  0.020  1.090
 J37  C8   H15  single    0.970  0.020  1.090
 J37  C1   H    single    0.970  0.020  1.090
 J37  N    H6   single    0.860  0.020  1.020
 J37  N1   H7   single    0.890  0.020  1.040
 J37  C3   H1   single    0.970  0.020  1.090
 J37  C4   H8   single    0.970  0.020  1.090
 J37  C4   H9   single    0.970  0.020  1.090
 J37  C5   H10  single    0.970  0.020  1.090
 J37  C5   H11  single    0.970  0.020  1.090
 J37  C13  H22  single    0.970  0.020  1.090
 J37  C13  H23  single    0.970  0.020  1.090
 J37  C14  H24  single    0.970  0.020  1.090
 J37  C14  H25  single    0.970  0.020  1.090
 J37  C15  H26  single    0.970  0.020  1.090
 J37  C15  H27  single    0.970  0.020  1.090
 J37  C16  H28  single    0.970  0.020  1.090
 J37  C16  H29  single    0.970  0.020  1.090
 J37  C17  H30  single    0.970  0.020  1.090
 J37  C17  H31  single    0.970  0.020  1.090
 J37  C18  H32  single    0.970  0.020  1.090
 J37  C18  H33  single    0.970  0.020  1.090
 J37  C19  H34  single    0.970  0.020  1.090
 J37  C19  H35  single    0.970  0.020  1.090
 J37  C20  H36  single    0.970  0.020  1.090
 J37  C20  H37  single    0.970  0.020  1.090
 J37  C21  H38  single    0.970  0.020  1.090
 J37  C21  H39  single    0.970  0.020  1.090
 J37  C22  H40  single    0.970  0.020  1.090
 J37  C22  H41  single    0.970  0.020  1.090
 J37  C23  H42  single    0.970  0.020  1.090
 J37  C23  H43  single    0.970  0.020  1.090
 J37  C24  H44  single    0.970  0.020  1.090
 J37  C24  H45  single    0.970  0.020  1.090
 J37  C25  H46  single    0.970  0.020  1.090
 J37  C25  H47  single    0.970  0.020  1.090
 J37  C26  H48  single    0.970  0.020  1.090
 J37  C26  H49  single    0.970  0.020  1.090
 J37  C27  H50  single    0.970  0.020  1.090
 J37  C27  H51  single    0.970  0.020  1.090
 J37  C28  H52  single    0.970  0.020  1.090
 J37  C28  H53  single    0.970  0.020  1.090
 J37  C29  H54  single    0.970  0.020  1.090
 J37  C29  H55  single    0.970  0.020  1.090
 J37  C30  H56  single    0.970  0.020  1.090
 J37  C30  H57  single    0.970  0.020  1.090
 J37  C31  H58  single    0.970  0.020  1.090
 J37  C31  H59  single    0.970  0.020  1.090
 J37  C32  H60  single    0.970  0.020  1.090
 J37  C32  H61  single    0.970  0.020  1.090
 J37  C33  H62  single    0.970  0.020  1.090
 J37  C33  H63  single    0.970  0.020  1.090
 J37  C34  H64  single    0.970  0.020  1.090
 J37  C34  H65  single    0.970  0.020  1.090
 J37  C35  H66  single    0.970  0.020  1.090
 J37  C35  H67  single    0.970  0.020  1.090
 J37  C36  H68  single    0.970  0.020  1.090
 J37  C36  H69  single    0.970  0.020  1.090
 J37  C37  H70  single    0.970  0.020  1.090
 J37  C37  H71  single    0.970  0.020  1.090
 J37  C38  H72  single    0.970  0.020  1.090
 J37  C38  H73  single    0.970  0.020  1.090
 J37  N3   H74  single    0.860  0.020  1.020
 J37  C40  H75  single    0.970  0.020  1.090
 J37  C40  H76  single    0.970  0.020  1.090
 J37  C41  H77  single    0.970  0.020  1.090
 J37  C41  H78  single    0.970  0.020  1.090
 J37  C42  H79  single    0.970  0.020  1.090
 J37  C42  H80  single    0.970  0.020  1.090
 J37  C43  H81  single    0.970  0.020  1.090
 J37  C43  H82  single    0.970  0.020  1.090
 J37  C44  H83  single    0.970  0.020  1.090
 J37  C44  H84  single    0.970  0.020  1.090
 J37  C45  H2   single    0.970  0.020  1.090
 J37  C48  H4   single    0.970  0.020  1.090
 J37  C47  H3   single    0.970  0.020  1.090
 J37  C46  H86  single    0.970  0.020  1.090
 J37  C46  H85  single    0.970  0.020  1.090
 J37  N5   H88  single    0.890  0.020  1.040
 J37  N4   H87  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
 J37  C55  C54  C53  120.81  3.000
 J37  C55  C54  BR   119.56  3.000
 J37  C53  C54  BR   119.64  3.000
 J37  H92  C53  C52  119.64  3.000
 J37  H92  C53  C54  121.07  3.000
 J37  C52  C53  C54  119.28  3.000
 J37  H91  C52  C51  120.39  3.000
 J37  H91  C52  C53  118.43  3.000
 J37  C51  C52  C53  121.18  3.000
 J37  H93  C55  C56  119.90  3.000
 J37  H93  C55  C54  121.15  3.000
 J37  C56  C55  C54  118.95  3.000
 J37  H94  C56  C51  119.73  3.000
 J37  H94  C56  C55  118.77  3.000
 J37  C51  C56  C55  121.50  3.000
 J37  C50  C51  C56  118.59  3.000
 J37  C50  C51  C52  123.12  3.000
 J37  C56  C51  C52  118.28  3.000
 J37  H90  C50  H89  106.04  3.000
 J37  H90  C50  N2   107.29  3.000
 J37  H89  C50  N2   110.21  3.000
 J37  H90  C50  C51  108.62  3.000
 J37  H89  C50  C51  108.78  3.000
 J37  N2   C50  C51  115.48  3.000
 J37  C12  N2   C11  124.83  3.000
 J37  C12  N2   C50  117.56  3.000
 J37  C11  N2   C50  117.42  3.000
 J37  H21  C11  H20  105.71  3.000
 J37  H21  C11  C10  108.94  3.000
 J37  H20  C11  C10  109.90  3.000
 J37  H21  C11  N2   108.26  3.000
 J37  H20  C11  N2   109.39  3.000
 J37  C10  C11  N2   114.29  3.000
 J37  H19  C10  H18  106.54  3.000
 J37  H19  C10  C9   109.72  3.000
 J37  H18  C10  C9   110.61  3.000
 J37  H19  C10  C11  109.82  3.000
 J37  H18  C10  C11  109.47  3.000
 J37  C9   C10  C11  110.60  3.000
 J37  H17  C9   H16  105.89  3.000
 J37  H17  C9   C8   109.39  3.000
 J37  H16  C9   C8   110.41  3.000
 J37  H17  C9   C10  109.95  3.000
 J37  H16  C9   C10  108.73  3.000
 J37  C8   C9   C10  112.28  3.000
 J37  H15  C8   H14  105.84  3.000
 J37  H15  C8   C1   109.02  3.000
 J37  H14  C8   C1   108.86  3.000
 J37  H15  C8   C9   110.25  3.000
 J37  H14  C8   C9   108.82  3.000
 J37  C1   C8   C9   113.74  3.000
 J37  H    C1   C    105.15  3.000
 J37  H    C1   N    104.77  3.000
 J37  C    C1   N    112.54  3.000
 J37  H    C1   C8   107.10  3.000
 J37  C    C1   C8   114.77  3.000
 J37  N    C1   C8   111.62  3.000
 J37  H6   N    C2   118.32  3.000
 J37  H6   N    C1   117.73  3.000
 J37  C2   N    C1   121.86  3.000
 J37  N1   C2   O6   122.48  3.000
 J37  N1   C2   N    115.33  3.000
 J37  O6   C2   N    122.18  3.000
 J37  H7   N1   C3   113.90  3.000
 J37  H7   N1   C2   119.89  3.000
 J37  C3   N1   C2   122.83  3.000
 J37  H1   C3   C4   108.68  3.000
 J37  H1   C3   C7   108.85  3.000
 J37  C4   C3   C7   110.91  3.000
 J37  H1   C3   N1   108.71  3.000
 J37  C4   C3   N1   111.21  3.000
 J37  C7   C3   N1   108.44  3.000
 J37  O4   C7   O5   126.86  3.000
 J37  O4   C7   C3   117.02  3.000
 J37  O5   C7   C3   116.10  3.000
 J37  H9   C4   H8   106.14  3.000
 J37  H9   C4   C5   110.22  3.000
 J37  H8   C4   C5   108.63  3.000
 J37  H9   C4   C3   108.37  3.000
 J37  H8   C4   C3   108.08  3.000
 J37  C5   C4   C3   115.01  3.000
 J37  H11  C5   H10  105.42  3.000
 J37  H11  C5   C6   107.20  3.000
 J37  H10  C5   C6   109.09  3.000
 J37  H11  C5   C4   108.68  3.000
 J37  H10  C5   C4   110.94  3.000
 J37  C6   C5   C4   115.01  3.000
 J37  O2   C6   O3   126.07  3.000
 J37  O2   C6   C5   116.37  3.000
 J37  O3   C6   C5   117.53  3.000
 J37  O    C    O1   127.00  3.000
 J37  O    C    C1   116.24  3.000
 J37  O1   C    C1   116.64  3.000
 J37  C13  C12  O21  121.21  3.000
 J37  C13  C12  N2   118.11  3.000
 J37  O21  C12  N2   120.68  3.000
 J37  H23  C13  H22  106.70  3.000
 J37  H23  C13  C14  109.80  3.000
 J37  H22  C13  C14  109.51  3.000
 J37  H23  C13  C12  110.32  3.000
 J37  H22  C13  C12  108.34  3.000
 J37  C14  C13  C12  112.02  3.000
 J37  H25  C14  H24  107.18  3.000
 J37  H25  C14  O7   110.89  3.000
 J37  H24  C14  O7   106.57  3.000
 J37  H25  C14  C13  110.29  3.000
 J37  H24  C14  C13  110.30  3.000
 J37  O7   C14  C13  111.45  3.000
 J37  C15  O7   C14  114.71  3.000
 J37  H27  C15  H26  107.15  3.000
 J37  H27  C15  C16  109.33  3.000
 J37  H26  C15  C16  110.21  3.000
 J37  H27  C15  O7   111.84  3.000
 J37  H26  C15  O7   110.24  3.000
 J37  C16  C15  O7   108.08  3.000
 J37  H29  C16  H28  107.41  3.000
 J37  H29  C16  O8   110.84  3.000
 J37  H28  C16  O8   110.85  3.000
 J37  H29  C16  C15  109.98  3.000
 J37  H28  C16  C15  109.50  3.000
 J37  O8   C16  C15  108.25  3.000
 J37  C17  O8   C16  112.90  3.000
 J37  H31  C17  H30  107.17  3.000
 J37  H31  C17  C18  110.05  3.000
 J37  H30  C17  C18  109.71  3.000
 J37  H31  C17  O8   110.92  3.000
 J37  H30  C17  O8   111.00  3.000
 J37  C18  C17  O8   108.00  3.000
 J37  H33  C18  H32  107.37  3.000
 J37  H33  C18  O9   110.92  3.000
 J37  H32  C18  O9   111.00  3.000
 J37  H33  C18  C17  110.05  3.000
 J37  H32  C18  C17  109.93  3.000
 J37  O9   C18  C17  107.59  3.000
 J37  C19  O9   C18  113.20  3.000
 J37  H35  C19  H34  107.21  3.000
 J37  H35  C19  C20  110.35  3.000
 J37  H34  C19  C20  109.69  3.000
 J37  H35  C19  O9   111.03  3.000
 J37  H34  C19  O9   111.18  3.000
 J37  C20  C19  O9   107.39  3.000
 J37  H37  C20  H36  107.14  3.000
 J37  H37  C20  O10  110.77  3.000
 J37  H36  C20  O10  111.09  3.000
 J37  H37  C20  C19  109.47  3.000
 J37  H36  C20  C19  110.00  3.000
 J37  O10  C20  C19  108.35  3.000
 J37  C21  O10  C20  112.47  3.000
 J37  H39  C21  H38  107.16  3.000
 J37  H39  C21  C22  109.28  3.000
 J37  H38  C21  C22  109.98  3.000
 J37  H39  C21  O10  110.90  3.000
 J37  H38  C21  O10  111.05  3.000
 J37  C22  C21  O10  108.46  3.000
 J37  H41  C22  H40  107.22  3.000
 J37  H41  C22  O11  111.25  3.000
 J37  H40  C22  O11  111.05  3.000
 J37  H41  C22  C21  110.41  3.000
 J37  H40  C22  C21  109.77  3.000
 J37  O11  C22  C21  107.17  3.000
 J37  C23  O11  C22  113.86  3.000
 J37  H43  C23  H42  107.20  3.000
 J37  H43  C23  C24  110.25  3.000
 J37  H42  C23  C24  109.81  3.000
 J37  H43  C23  O11  111.28  3.000
 J37  H42  C23  O11  111.06  3.000
 J37  C24  C23  O11  107.26  3.000
 J37  H45  C24  H44  107.15  3.000
 J37  H45  C24  O12  110.97  3.000
 J37  H44  C24  O12  110.98  3.000
 J37  H45  C24  C23  109.52  3.000
 J37  H44  C24  C23  109.98  3.000
 J37  O12  C24  C23  108.22  3.000
 J37  C25  O12  C24  112.77  3.000
 J37  H47  C25  H46  107.14  3.000
 J37  H47  C25  C26  109.78  3.000
 J37  H46  C25  C26  109.96  3.000
 J37  H47  C25  O12  110.91  3.000
 J37  H46  C25  O12  111.04  3.000
 J37  C26  C25  O12  108.01  3.000
 J37  H49  C26  H48  107.15  3.000
 J37  H49  C26  O13  111.06  3.000
 J37  H48  C26  O13  110.94  3.000
 J37  H49  C26  C25  110.08  3.000
 J37  H48  C26  C25  109.90  3.000
 J37  O13  C26  C25  107.72  3.000
 J37  C27  O13  C26  113.08  3.000
 J37  H51  C27  H50  107.20  3.000
 J37  H51  C27  C28  110.15  3.000
 J37  H50  C27  C28  109.73  3.000
 J37  H51  C27  O13  111.02  3.000
 J37  H50  C27  O13  111.02  3.000
 J37  C28  C27  O13  107.73  3.000
 J37  H53  C28  H52  107.21  3.000
 J37  H53  C28  O14  110.96  3.000
 J37  H52  C28  O14  111.00  3.000
 J37  H53  C28  C27  109.70  3.000
 J37  H52  C28  C27  110.07  3.000
 J37  O14  C28  C27  107.90  3.000
 J37  C29  O14  C28  112.88  3.000
 J37  H55  C29  H54  107.16  3.000
 J37  H55  C29  C30  109.78  3.000
 J37  H54  C29  C30  109.97  3.000
 J37  H55  C29  O14  110.87  3.000
 J37  H54  C29  O14  111.06  3.000
 J37  C30  C29  O14  108.01  3.000
 J37  H57  C30  H56  107.18  3.000
 J37  H57  C30  O15  111.11  3.000
 J37  H56  C30  O15  110.95  3.000
 J37  H57  C30  C29  110.13  3.000
 J37  H56  C30  C29  109.83  3.000
 J37  O15  C30  C29  107.65  3.000
 J37  C31  O15  C30  113.18  3.000
 J37  H59  C31  H58  107.23  3.000
 J37  H59  C31  C32  110.18  3.000
 J37  H58  C31  C32  109.81  3.000
 J37  H59  C31  O15  111.05  3.000
 J37  H58  C31  O15  111.00  3.000
 J37  C32  C31  O15  107.59  3.000
 J37  H61  C32  H60  107.17  3.000
 J37  H61  C32  O16  110.95  3.000
 J37  H60  C32  O16  110.96  3.000
 J37  H61  C32  C31  109.68  3.000
 J37  H60  C32  C31  110.04  3.000
 J37  O16  C32  C31  108.05  3.000
 J37  C33  O16  C32  112.71  3.000
 J37  H63  C33  H62  107.13  3.000
 J37  H63  C33  C34  109.81  3.000
 J37  H62  C33  C34  109.89  3.000
 J37  H63  C33  O16  110.95  3.000
 J37  H62  C33  O16  111.03  3.000
 J37  C34  C33  O16  108.03  3.000
 J37  H65  C34  H64  107.19  3.000
 J37  H65  C34  O17  111.09  3.000
 J37  H64  C34  O17  111.01  3.000
 J37  H65  C34  C33  109.99  3.000
 J37  H64  C34  C33  109.94  3.000
 J37  O17  C34  C33  107.63  3.000
 J37  C35  O17  C34  113.07  3.000
 J37  H67  C35  H66  107.21  3.000
 J37  H67  C35  C36  109.97  3.000
 J37  H66  C35  C36  109.92  3.000
 J37  H67  C35  O17  111.03  3.000
 J37  H66  C35  O17  111.02  3.000
 J37  C36  C35  O17  107.70  3.000
 J37  H69  C36  H68  107.14  3.000
 J37  H69  C36  O18  111.00  3.000
 J37  H68  C36  O18  110.93  3.000
 J37  H69  C36  C35  109.83  3.000
 J37  H68  C36  C35  109.96  3.000
 J37  O18  C36  C35  107.99  3.000
 J37  C37  O18  C36  112.82  3.000
 J37  H71  C37  H70  107.12  3.000
 J37  H71  C37  C38  109.65  3.000
 J37  H70  C37  C38  109.79  3.000
 J37  H71  C37  O18  111.03  3.000
 J37  H70  C37  O18  110.98  3.000
 J37  C38  C37  O18  108.26  3.000
 J37  H73  C38  H72  107.45  3.000
 J37  H73  C38  N3   109.65  3.000
 J37  H72  C38  N3   107.98  3.000
 J37  H73  C38  C37  110.10  3.000
 J37  H72  C38  C37  109.87  3.000
 J37  N3   C38  C37  111.67  3.000
 J37  H74  N3   C39  118.66  3.000
 J37  H74  N3   C38  117.64  3.000
 J37  C39  N3   C38  123.60  3.000
 J37  C40  C39  O20  122.20  3.000
 J37  C40  C39  N3   115.16  3.000
 J37  O20  C39  N3   122.62  3.000
 J37  H76  C40  H75  106.13  3.000
 J37  H76  C40  C41  109.32  3.000
 J37  H75  C40  C41  109.80  3.000
 J37  H76  C40  C39  107.34  3.000
 J37  H75  C40  C39  110.84  3.000
 J37  C41  C40  C39  113.12  3.000
 J37  H78  C41  H77  106.54  3.000
 J37  H78  C41  C42  109.45  3.000
 J37  H77  C41  C42  109.59  3.000
 J37  H78  C41  C40  109.61  3.000
 J37  H77  C41  C40  109.76  3.000
 J37  C42  C41  C40  111.76  3.000
 J37  H80  C42  H79  106.07  3.000
 J37  H80  C42  C43  109.34  3.000
 J37  H79  C42  C43  109.17  3.000
 J37  H80  C42  C41  109.33  3.000
 J37  H79  C42  C41  109.49  3.000
 J37  C43  C42  C41  113.19  3.000
 J37  H82  C43  H81  106.26  3.000
 J37  H82  C43  C44  109.52  3.000
 J37  H81  C43  C44  109.96  3.000
 J37  H82  C43  C42  109.56  3.000
 J37  H81  C43  C42  109.31  3.000
 J37  C44  C43  C42  112.06  3.000
 J37  H84  C44  H83  106.48  3.000
 J37  H84  C44  C45  109.68  3.000
 J37  H83  C44  C45  107.69  3.000
 J37  H84  C44  C43  109.65  3.000
 J37  H83  C44  C43  108.99  3.000
 J37  C45  C44  C43  114.05  3.000
 J37  H2   C45  S    107.59  3.000
 J37  H2   C45  C48  107.72  3.000
 J37  S    C45  C48  104.51  3.000
 J37  H2   C45  C44  109.23  3.000
 J37  S    C45  C44  113.06  3.000
 J37  C48  C45  C44  114.36  3.000
 J37  H4   C48  N5   111.27  3.000
 J37  H4   C48  C47  111.81  3.000
 J37  N5   C48  C47  102.67  3.000
 J37  H4   C48  C45  109.23  3.000
 J37  N5   C48  C45  113.04  3.000
 J37  C47  C48  C45  108.71  3.000
 J37  H3   C47  N4   110.90  3.000
 J37  H3   C47  C46  109.20  3.000
 J37  N4   C47  C46  113.69  3.000
 J37  H3   C47  C48  111.69  3.000
 J37  N4   C47  C48  102.35  3.000
 J37  C46  C47  C48  108.87  3.000
 J37  H85  C46  H86  108.06  3.000
 J37  H85  C46  S    110.44  3.000
 J37  H86  C46  S    109.58  3.000
 J37  H85  C46  C47  112.17  3.000
 J37  H86  C46  C47  110.13  3.000
 J37  S    C46  C47  106.45  3.000
 J37  C46  S    C45   89.11  3.000
 J37  H88  N5   C49  120.37  3.000
 J37  H88  N5   C48  122.03  3.000
 J37  C49  N5   C48  113.58  3.000
 J37  N4   C49  O19  126.61  3.000
 J37  N4   C49  N5   107.04  3.000
 J37  O19  C49  N5   126.35  3.000
 J37  H87  N4   C49  121.51  3.000
 J37  H87  N4   C47  122.51  3.000
 J37  C49  N4   C47  113.91  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
 J37  CONST_01  C51  C52  C53  C54     0.00   0.0  0
 J37  CONST_02  C51  C56  C55  C54     0.00   0.0  0
 J37  CONST_03  C56  C55  C54  C53     0.00   0.0  0
 J37  CONST_04  C56  C51  C52  C53     0.00   0.0  0
 J37  CONST_05  C55  C54  C53  C52     0.00   0.0  0
 J37  CONST_06  C55  C56  C51  C52     0.00   0.0  0
 J37  CONST_07  N4   C49  N5   C48     0.00   0.0  0
 J37  CONST_08  N5   C49  N4   C47     0.00   0.0  0
 J37  CONST_09  C52  C53  C54  BR    180.00   0.0  0
 J37  CONST_10  C56  C55  C54  BR    180.00   0.0  0
 J37  CONST_11  C50  C51  C52  C53   180.00   0.0  0
 J37  CONST_12  C50  C51  C56  C55   180.00   0.0  0
 J37  CONST_13  O19  C49  N5   C48   180.00   0.0  0
 J37  CONST_14  O19  C49  N4   C47   180.00   0.0  0
 J37  CONST_15  H91  C52  C53  C54   180.00   0.0  0
 J37  CONST_16  H94  C56  C55  C54   180.00   0.0  0
 J37  CONST_17  H93  C55  C54  C53   180.00   0.0  0
 J37  CONST_18  H92  C53  C54  C55   180.00   0.0  0
 J37  CONST_19  H87  N4   C49  N5    180.00   0.0  0
 J37  CONST_21  O21  C12  N2   C50     0.00   0.0  0
 J37  CONST_22  C13  C12  N2   C50   180.00   0.0  0
 J37  CONST_23  O21  C12  N2   C11   180.00   0.0  0
 J37  CONST_24  C13  C12  N2   C11     0.00   0.0  0
 J37  CONST_25  O6   C2   N    C1      0.00   0.0  0
 J37  CONST_26  C3   N1   C2   O6      0.00   0.0  0
 J37  CONST_27  O20  C39  N3   C38     0.00   0.0  0
 J37  CONST_28  C40  C39  N3   C38   180.00   0.0  0
 J37  CONST_29  N1   C2   N    C1    180.00   0.0  0
 J37  CONST_31  H6   N    C2   O6    180.00   0.0  0
 J37  CONST_32  H7   N1   C2   O6    180.00   0.0  0
 J37  CONST_33  H74  N3   C39  O20   180.00   0.0  0
 J37  Var_01    C47  C46  S    C45    40.38  30.0  1
 J37  Var_02    N2   C50  C51  C52    18.51  30.0  2
 J37  Var_03    C11  N2   C50  C51  -114.19  30.0  3
 J37  Var_04    C45  C44  C43  C42  -174.83  30.0  3
 J37  Var_05    C10  C11  N2   C50    72.12  30.0  3
 J37  Var_06    C9   C10  C11  N2    172.13  30.0  3
 J37  Var_07    C14  C13  C12  N2    176.88  30.0  3
 J37  Var_08    C8   C9   C10  C11   -82.00  30.0  3
 J37  Var_09    C1   C8   C9   C10   155.20  30.0  3
 J37  Var_10    C6   C5   C4   C3    171.18  30.0  3
 J37  Var_11    O3   C6   C5   C4    -28.99  30.0  3
 J37  Var_12    O7   C14  C13  C12   177.61  30.0  3
 J37  Var_13    C16  C15  O7   C14   140.42  30.0  3
 J37  Var_14    O8   C16  C15  O7    178.07  30.0  3
 J37  Var_15    C18  C17  O8   C16  -174.79  30.0  3
 J37  Var_16    O9   C18  C17  O8   -177.94  30.0  3
 J37  Var_17    C20  C19  O9   C18  -177.99  30.0  3
 J37  Var_18    O10  C20  C19  O9    177.84  30.0  3
 J37  Var_19    C22  C21  O10  C20   174.93  30.0  3
 J37  Var_20    O11  C22  C21  O10  -178.21  30.0  3
 J37  Var_21    C24  C23  O11  C22  -175.20  30.0  3
 J37  Var_22    O12  C24  C23  O11   179.38  30.0  3
 J37  Var_23    C26  C25  O12  C24   179.88  30.0  3
 J37  Var_24    O13  C26  C25  O12  -177.98  30.0  3
 J37  Var_25    C28  C27  O13  C26  -176.28  30.0  3
 J37  Var_26    O14  C28  C27  O13   179.99  30.0  3
 J37  Var_27    C30  C29  O14  C28   179.95  30.0  3
 J37  Var_28    O15  C30  C29  O14  -177.61  30.0  3
 J37  Var_29    C32  C31  O15  C30  -176.12  30.0  3
 J37  Var_30    O16  C32  C31  O15   179.87  30.0  3
 J37  Var_31    C34  C33  O16  C32   179.79  30.0  3
 J37  Var_32    O17  C34  C33  O16  -178.68  30.0  3
 J37  Var_33    C36  C35  O17  C34  -178.39  30.0  3
 J37  Var_34    O18  C36  C35  O17  -179.32  30.0  3
 J37  Var_35    C38  C37  O18  C36  -178.31  30.0  3
 J37  Var_36    N3   C38  C37  O18  -177.18  30.0  3
 J37  Var_37    C39  N3   C38  C37   -83.87  30.0  3
 J37  Var_38    C41  C40  C39  N3   -137.06  30.0  3
 J37  Var_39    C42  C41  C40  C39  -178.24  30.0  3
 J37  Var_40    C43  C42  C41  C40  -178.91  30.0  3
 J37  Var_41    C44  C43  C42  C41  -178.59  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 J37  chir_01  C1   C8   N    C    positiv
 J37  chir_02  C3   N1   C7   C4   positiv
 J37  chir_03  C45  C44  C48  S    negativ
 J37  chir_04  C48  N5   C47  C45  negativ
 J37  chir_05  C47  N4   C48  C46  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
 J37  plan-1  BR   0.020
 J37  plan-1  C54  0.020
 J37  plan-1  C53  0.020
 J37  plan-1  C52  0.020
 J37  plan-1  C55  0.020
 J37  plan-1  C56  0.020
 J37  plan-1  C51  0.020
 J37  plan-1  C50  0.020
 J37  plan-1  H92  0.020
 J37  plan-1  H91  0.020
 J37  plan-1  H93  0.020
 J37  plan-1  H94  0.020
 J37  plan-2  C48  0.020
 J37  plan-2  C47  0.020
 J37  plan-2  N5   0.020
 J37  plan-2  C49  0.020
 J37  plan-2  O19  0.020
 J37  plan-2  N4   0.020
 J37  plan-2  H88  0.020
 J37  plan-2  H87  0.020
 J37  plan-3  C3   0.020
 J37  plan-3  C7   0.020
 J37  plan-3  O5   0.020
 J37  plan-3  O4   0.020
 J37  plan-4  C5   0.020
 J37  plan-4  C6   0.020
 J37  plan-4  O3   0.020
 J37  plan-4  O2   0.020
 J37  plan-5  C1   0.020
 J37  plan-5  C    0.020
 J37  plan-5  O1   0.020
 J37  plan-5  O    0.020
 J37  plan-6  C1   0.020
 J37  plan-6  N    0.020
 J37  plan-6  C2   0.020
 J37  plan-6  O6   0.020
 J37  plan-6  N1   0.020
 J37  plan-6  C3   0.020
 J37  plan-6  H6   0.020
 J37  plan-6  H7   0.020
 J37  plan-7  C50  0.020
 J37  plan-7  N2   0.020
 J37  plan-7  C11  0.020
 J37  plan-7  C12  0.020
 J37  plan-7  O21  0.020
 J37  plan-7  C13  0.020
 J37  plan-8  C38  0.020
 J37  plan-8  N3   0.020
 J37  plan-8  C39  0.020
 J37  plan-8  O20  0.020
 J37  plan-8  C40  0.020
 J37  plan-8  H74  0.020

