# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 15:36:53 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
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
 JB6  JB6  "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol"
  ligand  85  51  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JB6
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
 JB6  N46  N  NH2   0  -0.816  -11.0366   3.8998   2.8952
 JB6  C43  C  CR6   0   0.457  -11.1396   3.1229   1.8157
 JB6  N44  N  N     0  -0.473  -12.3134   3.0363   1.1800
 JB6  C47  C  CR16  0   0.039  -12.4174   2.2503   0.1114
 JB6  N41  N  N     0  -0.459  -11.4848   1.5028  -0.4530
 JB6  C38  C  CR56  0   0.487  -10.3224   1.6021   0.1899
 JB6  C39  C  CR56  0  -0.002  -10.0612   2.3713   1.3127
 JB6  N40  N  N     0  -0.451   -8.7571   2.2286   1.7057
 JB6  C37  C  CR15  0   0.101   -8.2479   1.3976   0.8429
 JB6  N36  N  NR5   0  -0.536   -9.1433   0.9833  -0.1045
 JB6  C32  C  CH1   0   0.173   -8.9402   0.0537  -1.2123
 JB6  O33  O  O2    0  -0.499   -7.7169  -0.5941  -1.0486
 JB6  C31  C  CH1   0  -0.043   -8.8767   0.7874  -2.5501
 JB6  O35  O  OH1   0  -0.664   -9.2649  -0.1171  -3.5466
 JB6  C30  C  CH1   0  -0.030   -7.3787   1.0953  -2.6400
 JB6  O34  O  OH1   0  -0.657   -6.9122   1.2631  -3.9483
 JB6  C29  C  CH1   0   0.034   -6.7648  -0.1601  -2.0235
 JB6  C28  C  CH2   0  -0.496   -5.4081   0.0636  -1.3882
 JB6  C4   C  CH2   0  -0.157   -4.8444  -1.2066  -0.7884
 JB6  O10  O  O2    0  -0.564   -3.5095  -0.9233  -0.3345
 JB6  P6   P  P     0   1.237   -2.7941  -1.9000   0.6972
 JB6  S8   S  S2    0  -0.370   -2.5020  -3.7288  -0.2535
 JB6  O9   O  O     0  -0.679   -3.4693  -2.1597   1.9842
 JB6  O4   O  O2    0  -0.557   -1.3987  -1.1336   0.7383
 JB6  C2   C  CH2   0  -0.200   -0.3451  -1.5896   1.5916
 JB6  C1   C  CH1   0  -0.039    0.9215  -1.7443   0.7643
 JB6  O1   O  OH1   0  -0.646    0.7736  -2.6731  -0.2741
 JB6  C3   C  CH2   0  -0.188    2.0735  -2.0847   1.6953
 JB6  O5   O  O2    0  -0.557    3.2540  -2.2139   0.8985
 JB6  P7   P  P     0   1.245    4.6812  -2.2467   1.6019
 JB6  S13  S  S2    0  -0.362    5.1342  -0.3040   2.1952
 JB6  O12  O  O     0  -0.677    4.8565  -3.1373   2.7652
 JB6  O14  O  O2    0  -0.559    5.5254  -2.5480   0.2879
 JB6  C5   C  CH2   0  -0.171    6.9430  -2.7295   0.3525
 JB6  C6   C  CH1   0  -0.031    7.5296  -2.1838  -0.9307
 JB6  O11  O  O2    0  -0.486    7.2880  -0.7795  -1.0180
 JB6  C7   C  CH1   0  -0.039    9.0420  -2.3663  -1.0071
 JB6  O15  O  OH1   0  -0.665    9.4003  -2.4954  -2.3572
 JB6  C8   C  CH1   0  -0.052    9.5353  -1.0363  -0.4316
 JB6  O17  O  OH1   0  -0.651   10.8149  -0.6567  -0.8344
 JB6  C9   C  CH1   0   0.213    8.5009  -0.0712  -1.0061
 JB6  N18  N  NR5   0  -0.546    8.3469   1.1471  -0.2615
 JB6  C19  C  CR15  0   0.112    8.1736   1.2994   1.0902
 JB6  N22  N  N     0  -0.445    7.9986   2.5334   1.4525
 JB6  C21  C  CR56  0  -0.010    8.0518   3.2457   0.2809
 JB6  C20  C  CR56  0   0.494    8.2609   2.4028  -0.7973
 JB6  N25  N  N     0  -0.458    8.3594   2.7593  -2.0745
 JB6  C26  C  CR16  0   0.047    8.2351   4.0667  -2.2274
 JB6  N24  N  N     0  -0.474    8.0371   4.9926  -1.2936
 JB6  C23  C  CR6   0   0.461    7.9392   4.6175  -0.0130
 JB6  N27  N  NH2   0  -0.816    7.7320   5.5422   0.9250
 JB6  H1   H  HNH2  0   0.411  -10.1534   4.0322   3.3555
 JB6  H2   H  HNH2  0   0.403  -11.8108   4.4754   3.1780
 JB6  H3   H  HCR6  0   0.252  -13.3972   2.2240  -0.3536
 JB6  H4   H  HCR5  0   0.296   -7.2282   1.0478   0.8584
 JB6  H5   H  HCH1  0   0.286   -9.7621  -0.6666  -1.1858
 JB6  H6   H  HCH1  0   0.262   -9.4991   1.6902  -2.5529
 JB6  H7   H  HOH1  0   0.452   -8.8031   0.1236  -4.3593
 JB6  H8   H  HCH1  0   0.246   -7.1468   1.9685  -2.0166
 JB6  H9   H  HOH1  0   0.470   -7.0371   2.1810  -4.2097
 JB6  H10  H  HCH1  0   0.248   -6.6773  -0.9347  -2.7963
 JB6  H11  H  HCH2  0   0.267   -4.7382   0.4250  -2.1732
 JB6  H12  H  HCH2  0   0.248   -5.4667   0.8455  -0.6261
 JB6  H13  H  HCH2  0   0.246   -5.4596  -1.5495   0.0461
 JB6  H14  H  HCH2  0   0.244   -4.8038  -2.0044  -1.5345
 JB6  H15  H  HSH1  0   0.265   -1.8891  -3.2507  -1.3448
 JB6  H16  H  HCH2  0   0.268   -0.2047  -0.8490   2.3798
 JB6  H17  H  HCH2  0   0.245   -0.6029  -2.5386   2.0735
 JB6  H18  H  HCH1  0   0.262    1.1412  -0.7859   0.2843
 JB6  H19  H  HOH1  0   0.447    0.5714  -3.5398   0.0969
 JB6  H20  H  HCH2  0   0.249    2.1925  -1.2904   2.4387
 JB6  H21  H  HCH2  0   0.255    1.8866  -3.0222   2.2260
 JB6  H22  H  HSH1  0   0.262    4.9932   0.2715   0.9929
 JB6  H23  H  HCH2  0   0.236    7.3686  -2.2234   1.2252
 JB6  H24  H  HCH2  0   0.269    7.1599  -3.7950   0.4409
 JB6  H25  H  HCH1  0   0.276    7.0469  -2.6822  -1.7773
 JB6  H26  H  HCH1  0   0.260    9.3859  -3.2229  -0.4124
 JB6  H27  H  HOH1  0   0.452   10.3420  -2.3032  -2.4370
 JB6  H28  H  HCH1  0   0.252    9.4511  -1.0769   0.6615
 JB6  H29  H  HOH1  0   0.472   11.4599  -1.0465  -0.2360
 JB6  H30  H  HCH1  0   0.262    8.7926   0.2284  -2.0182
 JB6  H31  H  HCR5  0   0.292    8.1883   0.4592   1.7672
 JB6  H32  H  HCR6  0   0.253    8.3038   4.4371  -3.2446
 JB6  H33  H  HNH2  0   0.404    7.7120   6.5167   0.6784
 JB6  H34  H  HNH2  0   0.412    7.7168   5.2981   1.8995

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
 JB6  C26  N25  aromatic  1.322  0.020  1.322
 JB6  C26  N24  aromatic  1.330  0.020  1.330
 JB6  N25  C20  aromatic  1.330  0.020  1.330
 JB6  N24  C23  aromatic  1.338  0.020  1.338
 JB6  O15  C7   single    1.403  0.020  1.403
 JB6  C20  C21  aromatic  1.385  0.020  1.385
 JB6  C20  N18  aromatic  1.368  0.020  1.368
 JB6  C23  C21  aromatic  1.407  0.020  1.407
 JB6  C23  N27  single    1.333  0.020  1.333
 JB6  O17  C8   single    1.394  0.020  1.394
 JB6  C9   N18  single    1.436  0.020  1.436
 JB6  C9   O11  single    1.405  0.020  1.405
 JB6  C9   C8   single    1.527  0.020  1.527
 JB6  C21  N22  aromatic  1.372  0.020  1.372
 JB6  N18  C19  aromatic  1.371  0.020  1.371
 JB6  O11  C6   single    1.428  0.020  1.428
 JB6  C8   C7   single    1.531  0.020  1.531
 JB6  C7   C6   single    1.525  0.020  1.525
 JB6  C6   C5   single    1.513  0.020  1.513
 JB6  N22  C19  aromatic  1.298  0.020  1.298
 JB6  C5   O14  single    1.431  0.020  1.431
 JB6  O14  P7   single    1.591  0.020  1.591
 JB6  S13  P7   single    2.081  0.020  2.081
 JB6  O5   P7   single    1.591  0.020  1.591
 JB6  O5   C3   single    1.430  0.020  1.430
 JB6  P7   O12  double    1.476  0.020  1.476
 JB6  N46  C43  single    1.334  0.020  1.334
 JB6  O1   C1   single    1.401  0.020  1.401
 JB6  C3   C1   single    1.520  0.020  1.520
 JB6  C43  C39  aromatic  1.407  0.020  1.407
 JB6  C43  N44  aromatic  1.338  0.020  1.338
 JB6  N40  C39  aromatic  1.369  0.020  1.369
 JB6  N40  C37  aromatic  1.302  0.020  1.302
 JB6  C1   C2   single    1.521  0.020  1.521
 JB6  C39  C38  aromatic  1.386  0.020  1.386
 JB6  N44  C47  aromatic  1.331  0.020  1.331
 JB6  C2   O4   single    1.430  0.020  1.430
 JB6  C37  N36  aromatic  1.368  0.020  1.368
 JB6  C38  N36  aromatic  1.364  0.020  1.364
 JB6  C38  N41  aromatic  1.332  0.020  1.332
 JB6  C47  N41  aromatic  1.322  0.020  1.322
 JB6  N36  C32  single    1.460  0.020  1.460
 JB6  O4   P6   single    1.593  0.020  1.593
 JB6  O9   P6   double    1.476  0.020  1.476
 JB6  P6   O10  single    1.591  0.020  1.591
 JB6  P6   S8   single    2.082  0.020  2.082
 JB6  O35  C31  single    1.401  0.020  1.401
 JB6  O10  C4   single    1.438  0.020  1.438
 JB6  C31  C32  single    1.527  0.020  1.527
 JB6  C31  C30  single    1.532  0.020  1.532
 JB6  C32  O33  single    1.394  0.020  1.394
 JB6  O33  C29  single    1.430  0.020  1.430
 JB6  C4   C28  single    1.514  0.020  1.514
 JB6  C30  C29  single    1.527  0.020  1.527
 JB6  C30  O34  single    1.399  0.020  1.399
 JB6  C29  C28  single    1.515  0.020  1.515
 JB6  N46  H1   single    0.860  0.020  1.020
 JB6  N46  H2   single    0.860  0.020  1.020
 JB6  C47  H3   single    0.930  0.020  1.080
 JB6  C37  H4   single    0.930  0.020  1.080
 JB6  C32  H5   single    0.970  0.020  1.090
 JB6  C31  H6   single    0.970  0.020  1.090
 JB6  O35  H7   single    0.850  0.020  0.980
 JB6  C30  H8   single    0.970  0.020  1.090
 JB6  O34  H9   single    0.850  0.020  0.980
 JB6  C29  H10  single    0.970  0.020  1.090
 JB6  C28  H11  single    0.970  0.020  1.090
 JB6  C28  H12  single    0.970  0.020  1.090
 JB6  C4   H13  single    0.970  0.020  1.090
 JB6  C4   H14  single    0.970  0.020  1.090
 JB6  S8   H15  single    1.200  0.020  1.300
 JB6  C2   H16  single    0.970  0.020  1.090
 JB6  C2   H17  single    0.970  0.020  1.090
 JB6  C1   H18  single    0.970  0.020  1.090
 JB6  O1   H19  single    0.850  0.020  0.980
 JB6  C3   H20  single    0.970  0.020  1.090
 JB6  C3   H21  single    0.970  0.020  1.090
 JB6  S13  H22  single    1.200  0.020  1.300
 JB6  C5   H23  single    0.970  0.020  1.090
 JB6  C5   H24  single    0.970  0.020  1.090
 JB6  C6   H25  single    0.970  0.020  1.090
 JB6  C7   H26  single    0.970  0.020  1.090
 JB6  O15  H27  single    0.850  0.020  0.980
 JB6  C8   H28  single    0.970  0.020  1.090
 JB6  O17  H29  single    0.850  0.020  0.980
 JB6  C9   H30  single    0.970  0.020  1.090
 JB6  C19  H31  single    0.930  0.020  1.080
 JB6  C26  H32  single    0.930  0.020  1.080
 JB6  N27  H33  single    0.860  0.020  1.020
 JB6  N27  H34  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
 JB6  H2   N46  H1   118.20  3.000
 JB6  H2   N46  C43  120.12  3.000
 JB6  H1   N46  C43  121.02  3.000
 JB6  C39  C43  N44  117.90  3.000
 JB6  N44  C43  N46  119.34  3.000
 JB6  C39  C43  N46  122.76  3.000
 JB6  C47  N44  C43  119.24  3.000
 JB6  H3   C47  N41  116.14  3.000
 JB6  H3   C47  N44  115.41  3.000
 JB6  N41  C47  N44  128.45  3.000
 JB6  C38  N41  C47  111.56  3.000
 JB6  N36  C38  C39  105.29  3.000
 JB6  N36  C38  N41  128.06  3.000
 JB6  C39  C38  N41  126.65  3.000
 JB6  N40  C39  C38  110.74  3.000
 JB6  C38  C39  C43  116.20  3.000
 JB6  N40  C39  C43  133.06  3.000
 JB6  C37  N40  C39  104.41  3.000
 JB6  H4   C37  N36  122.06  3.000
 JB6  H4   C37  N40  124.58  3.000
 JB6  N36  C37  N40  113.35  3.000
 JB6  C32  N36  C37  128.84  3.000
 JB6  C32  N36  C38  124.95  3.000
 JB6  C37  N36  C38  106.20  3.000
 JB6  H5   C32  C31  111.66  3.000
 JB6  H5   C32  O33  110.53  3.000
 JB6  C31  C32  O33  106.84  3.000
 JB6  H5   C32  N36  107.24  3.000
 JB6  O33  C32  N36  109.20  3.000
 JB6  C31  C32  N36  111.38  3.000
 JB6  C29  O33  C32  111.29  3.000
 JB6  H6   C31  C30  112.92  3.000
 JB6  H6   C31  O35  111.87  3.000
 JB6  C30  C31  O35  111.04  3.000
 JB6  H6   C31  C32  111.98  3.000
 JB6  C30  C31  C32  100.87  3.000
 JB6  O35  C31  C32  107.55  3.000
 JB6  H7   O35  C31  107.78  3.000
 JB6  H8   C30  C29  109.86  3.000
 JB6  H8   C30  O34  111.42  3.000
 JB6  C29  C30  O34  110.00  3.000
 JB6  H8   C30  C31  109.45  3.000
 JB6  O34  C30  C31  113.89  3.000
 JB6  C29  C30  C31  101.78  3.000
 JB6  H9   O34  C30  108.97  3.000
 JB6  H10  C29  C28  109.15  3.000
 JB6  H10  C29  C30  109.14  3.000
 JB6  C28  C29  C30  114.07  3.000
 JB6  H10  C29  O33  108.59  3.000
 JB6  C28  C29  O33  110.80  3.000
 JB6  C30  C29  O33  104.90  3.000
 JB6  H12  C28  H11  107.27  3.000
 JB6  H12  C28  C4   110.11  3.000
 JB6  H11  C28  C4   109.49  3.000
 JB6  H12  C28  C29  110.49  3.000
 JB6  H11  C28  C29  107.25  3.000
 JB6  C4   C28  C29  112.08  3.000
 JB6  H14  C4   H13  108.26  3.000
 JB6  H14  C4   O10  108.95  3.000
 JB6  H13  C4   O10  110.10  3.000
 JB6  H14  C4   C28  110.84  3.000
 JB6  H13  C4   C28  110.89  3.000
 JB6  O10  C4   C28  107.78  3.000
 JB6  P6   O10  C4   120.08  3.000
 JB6  O4   P6   O9   117.57  3.000
 JB6  O9   P6   S8   107.92  3.000
 JB6  O4   P6   S8   108.16  3.000
 JB6  S8   P6   O10  107.84  3.000
 JB6  O9   P6   O10  117.88  3.000
 JB6  O4   P6   O10   96.62  3.000
 JB6  H15  S8   P6    97.04  3.000
 JB6  C2   O4   P6   120.49  3.000
 JB6  H17  C2   H16  107.50  3.000
 JB6  H17  C2   C1   110.32  3.000
 JB6  H16  C2   C1   110.79  3.000
 JB6  H17  C2   O4   111.43  3.000
 JB6  H16  C2   O4   108.03  3.000
 JB6  C1   C2   O4   108.75  3.000
 JB6  H18  C1   C3   108.22  3.000
 JB6  H18  C1   O1   106.07  3.000
 JB6  C3   C1   O1   112.68  3.000
 JB6  H18  C1   C2   108.47  3.000
 JB6  C3   C1   C2   108.72  3.000
 JB6  O1   C1   C2   112.50  3.000
 JB6  H19  O1   C1   109.44  3.000
 JB6  H21  C3   H20  108.13  3.000
 JB6  H21  C3   O5   109.51  3.000
 JB6  H20  C3   O5   110.75  3.000
 JB6  H21  C3   C1   111.09  3.000
 JB6  H20  C3   C1   109.63  3.000
 JB6  O5   C3   C1   107.73  3.000
 JB6  P7   O5   C3   119.72  3.000
 JB6  O14  P7   O12  118.29  3.000
 JB6  O12  P7   S13  108.23  3.000
 JB6  O14  P7   S13  107.26  3.000
 JB6  O12  P7   O5   117.87  3.000
 JB6  S13  P7   O5   107.57  3.000
 JB6  O14  P7   O5    96.59  3.000
 JB6  H22  S13  P7    97.02  3.000
 JB6  C5   O14  P7   120.84  3.000
 JB6  H24  C5   H23  108.04  3.000
 JB6  H24  C5   C6   110.12  3.000
 JB6  H23  C5   C6   111.02  3.000
 JB6  H24  C5   O14  108.94  3.000
 JB6  H23  C5   O14  111.25  3.000
 JB6  C6   C5   O14  107.47  3.000
 JB6  H25  C6   C7   110.12  3.000
 JB6  H25  C6   O11  109.02  3.000
 JB6  C7   C6   O11  106.40  3.000
 JB6  H25  C6   C5   108.71  3.000
 JB6  C7   C6   C5   112.57  3.000
 JB6  O11  C6   C5   109.95  3.000
 JB6  C9   O11  C6   110.45  3.000
 JB6  H26  C7   C8   111.91  3.000
 JB6  H26  C7   O15  111.68  3.000
 JB6  C8   C7   O15  111.07  3.000
 JB6  H26  C7   C6   112.14  3.000
 JB6  C8   C7   C6   101.35  3.000
 JB6  O15  C7   C6   108.21  3.000
 JB6  H27  O15  C7   108.10  3.000
 JB6  H28  C8   C9   110.25  3.000
 JB6  H28  C8   O17  111.62  3.000
 JB6  C9   C8   O17  109.94  3.000
 JB6  H28  C8   C7   108.52  3.000
 JB6  C9   C8   C7   100.92  3.000
 JB6  O17  C8   C7   115.07  3.000
 JB6  H29  O17  C8   108.98  3.000
 JB6  H30  C9   N18  105.99  3.000
 JB6  H30  C9   C8   109.89  3.000
 JB6  N18  C9   C8   114.45  3.000
 JB6  H30  C9   O11  111.11  3.000
 JB6  C8   C9   O11  105.63  3.000
 JB6  N18  C9   O11  109.85  3.000
 JB6  C20  N18  C19  106.04  3.000
 JB6  C19  N18  C9   128.23  3.000
 JB6  C20  N18  C9   125.62  3.000
 JB6  H31  C19  N22  124.53  3.000
 JB6  H31  C19  N18  122.03  3.000
 JB6  N22  C19  N18  113.44  3.000
 JB6  C21  N22  C19  104.48  3.000
 JB6  C23  C21  C20  116.29  3.000
 JB6  C23  C21  N22  132.94  3.000
 JB6  C20  C21  N22  110.78  3.000
 JB6  N25  C20  C21  126.58  3.000
 JB6  C21  C20  N18  105.27  3.000
 JB6  N25  C20  N18  128.15  3.000
 JB6  C26  N25  C20  111.67  3.000
 JB6  H32  C26  N24  115.48  3.000
 JB6  H32  C26  N25  116.12  3.000
 JB6  N24  C26  N25  128.41  3.000
 JB6  C23  N24  C26  119.19  3.000
 JB6  N27  C23  N24  119.35  3.000
 JB6  N27  C23  C21  122.79  3.000
 JB6  N24  C23  C21  117.86  3.000
 JB6  H34  N27  H33  118.23  3.000
 JB6  H34  N27  C23  121.08  3.000
 JB6  H33  N27  C23  120.18  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
 JB6  CONST_01  C37  N40  C39  C43   180.00   0.0  0
 JB6  CONST_02  N36  C38  C39  C43   180.00   0.0  0
 JB6  CONST_03  N41  C38  C39  C43     0.00   0.0  0
 JB6  CONST_04  N41  C47  N44  C43     0.00   0.0  0
 JB6  CONST_05  N40  C39  C43  N44   180.00   0.0  0
 JB6  CONST_06  C38  C39  C43  N44     0.00   0.0  0
 JB6  CONST_07  C38  N41  C47  N44     0.00   0.0  0
 JB6  CONST_08  C39  C43  N44  C47     0.00   0.0  0
 JB6  CONST_09  C39  C38  N41  C47     0.00   0.0  0
 JB6  CONST_10  N36  C38  N41  C47   180.00   0.0  0
 JB6  CONST_11  N40  C39  C38  N41   180.00   0.0  0
 JB6  CONST_12  C37  N36  C38  N41   180.00   0.0  0
 JB6  CONST_13  C37  N40  C39  C38     0.00   0.0  0
 JB6  CONST_14  N40  C37  N36  C38     0.00   0.0  0
 JB6  CONST_15  N36  C37  N40  C39     0.00   0.0  0
 JB6  CONST_16  C37  N36  C38  C39     0.00   0.0  0
 JB6  CONST_17  N36  C38  C39  N40     0.00   0.0  0
 JB6  CONST_18  C26  N25  C20  N18   180.00   0.0  0
 JB6  CONST_19  C23  C21  C20  N18   180.00   0.0  0
 JB6  CONST_20  N22  C21  C20  N18     0.00   0.0  0
 JB6  CONST_21  C21  N22  C19  N18     0.00   0.0  0
 JB6  CONST_22  N25  C20  N18  C19   180.00   0.0  0
 JB6  CONST_23  C21  C20  N18  C19     0.00   0.0  0
 JB6  CONST_24  C20  C21  N22  C19     0.00   0.0  0
 JB6  CONST_25  C23  C21  N22  C19   180.00   0.0  0
 JB6  CONST_26  N25  C20  C21  N22   180.00   0.0  0
 JB6  CONST_27  N24  C23  C21  N22   180.00   0.0  0
 JB6  CONST_28  C20  N18  C19  N22     0.00   0.0  0
 JB6  CONST_29  C26  N25  C20  C21     0.00   0.0  0
 JB6  CONST_30  C26  N24  C23  C21     0.00   0.0  0
 JB6  CONST_31  N24  C26  N25  C20     0.00   0.0  0
 JB6  CONST_32  N24  C23  C21  C20     0.00   0.0  0
 JB6  CONST_33  C23  N24  C26  N25     0.00   0.0  0
 JB6  CONST_34  C23  C21  C20  N25     0.00   0.0  0
 JB6  CONST_35  C32  N36  C38  N41     0.00   0.0  0
 JB6  CONST_36  C32  N36  C38  C39   180.00   0.0  0
 JB6  CONST_37  C32  N36  C37  N40   180.00   0.0  0
 JB6  CONST_38  N25  C20  N18  C9      0.00   0.0  0
 JB6  CONST_39  C21  C20  N18  C9    180.00   0.0  0
 JB6  CONST_40  N22  C19  N18  C9    180.00   0.0  0
 JB6  CONST_41  N40  C39  C43  N46     0.00   0.0  0
 JB6  CONST_42  C38  C39  C43  N46   180.00   0.0  0
 JB6  CONST_43  C47  N44  C43  N46   180.00   0.0  0
 JB6  CONST_44  N27  C23  C21  N22     0.00   0.0  0
 JB6  CONST_45  N27  C23  C21  C20   180.00   0.0  0
 JB6  CONST_46  N27  C23  N24  C26   180.00   0.0  0
 JB6  CONST_47  H3   C47  N44  C43   180.00   0.0  0
 JB6  CONST_48  H4   C37  N36  C38   180.00   0.0  0
 JB6  CONST_49  H31  C19  N18  C9      0.00   0.0  0
 JB6  CONST_50  H32  C26  N25  C20   180.00   0.0  0
 JB6  CONST_51  H1   N46  C43  N44   180.00   0.0  0
 JB6  CONST_52  H2   N46  C43  N44     0.00   0.0  0
 JB6  CONST_53  H33  N27  C23  C21   180.00   0.0  0
 JB6  CONST_54  H34  N27  C23  C21     0.00   0.0  0
 JB6  Var_01    O10  C4   C28  C29   174.32  30.0  2
 JB6  Var_02    C6   C5   O14  P7   -146.67  30.0  1
 JB6  Var_03    O4   P6   O10  C4    177.11  30.0  2
 JB6  Var_04    C1   C2   O4   P6    128.12  30.0  2
 JB6  Var_05    O14  P7   O5   C3    174.44  30.0  3
 JB6  Var_06    H20  C3   O5   P7     46.55  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JB6  chir_01  C32  N36  C31  O33  negativ
 JB6  chir_02  C31  O35  C30  C32  positiv
 JB6  chir_03  C30  O34  C29  C31  positiv
 JB6  chir_04  C29  O33  C28  C30  positiv
 JB6  chir_06  C1   O1   C3   C2   positiv
 JB6  chir_08  C6   O11  C7   C5   negativ
 JB6  chir_09  C7   O15  C6   C8   positiv
 JB6  chir_10  C8   O17  C7   C9   positiv
 JB6  chir_11  C9   O11  N18  C8   negativ
 JB6  chir_12  P6   O9   O10  S8   both
 JB6  chir_13  P7   S13  O5   O12  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 JB6  plan-1  N46  0.020
 JB6  plan-1  C43  0.020
 JB6  plan-1  H1   0.020
 JB6  plan-1  H2   0.020
 JB6  plan-2  N46  0.020
 JB6  plan-2  C43  0.020
 JB6  plan-2  N44  0.020
 JB6  plan-2  C47  0.020
 JB6  plan-2  N41  0.020
 JB6  plan-2  C38  0.020
 JB6  plan-2  C39  0.020
 JB6  plan-2  N40  0.020
 JB6  plan-2  C37  0.020
 JB6  plan-2  N36  0.020
 JB6  plan-2  C32  0.020
 JB6  plan-2  H3   0.020
 JB6  plan-2  H4   0.020
 JB6  plan-3  C9   0.020
 JB6  plan-3  N18  0.020
 JB6  plan-3  C19  0.020
 JB6  plan-3  N22  0.020
 JB6  plan-3  C21  0.020
 JB6  plan-3  C20  0.020
 JB6  plan-3  N25  0.020
 JB6  plan-3  C26  0.020
 JB6  plan-3  N24  0.020
 JB6  plan-3  C23  0.020
 JB6  plan-3  N27  0.020
 JB6  plan-3  H31  0.020
 JB6  plan-3  H32  0.020
 JB6  plan-4  C23  0.020
 JB6  plan-4  N27  0.020
 JB6  plan-4  H33  0.020
 JB6  plan-4  H34  0.020

