# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 20:54:44 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P@](S)(=O)OCC[C@@H](O[P](O)(S)=O)[C@@H](O)[C@@H](O)n4cnc5c(N)ncnc45)c2N1
#
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
 J2B  J2B  'O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name)'  ligand  73  46  .  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_J2B
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
 J2B  C02  C  CH1    0  -0.024   5.6292   1.6963  -2.5634
 J2B  C03  C  CH1    0  -0.051   4.8458   1.0307  -1.4376
 J2B  C08  C  CH2    0  -0.169   0.1737   1.2394   0.4246
 J2B  C09  C  CH2    0  -0.481  -1.0935   1.0556  -0.3793
 J2B  C11  C  CH1    0   0.165  -4.8921   0.4855   0.2062
 J2B  C13  C  CR56   0   0.488  -6.2974  -1.3831  -0.6939
 J2B  C15  C  CR16   0   0.041  -6.5441  -3.5050  -0.1882
 J2B  C17  C  CR6    0   0.456  -7.7803  -2.7270  -1.9667
 J2B  C19  C  CR56   0  -0.004  -7.1950  -1.4668  -1.7465
 J2B  C21  C  CR15   0   0.108  -6.5276   0.5360  -1.7130
 J2B  C22  C  CH1    0  -0.041  -3.5120   0.4498  -0.4848
 J2B  C24  C  CH1    0   0.028  -2.3452   0.8182   0.4531
 J2B  C31  C  CH1    0   0.214   5.0562  -0.4534  -1.7471
 J2B  C33  C  CR56   0   0.642   3.8515  -1.7894  -0.0084
 J2B  C35  C  CR6    0   0.670   1.6357  -2.3427   0.3509
 J2B  C38  C  CR6    0   0.417   3.1764  -2.8968   2.0419
 J2B  C40  C  CR56   0  -0.095   4.2019  -2.3228   1.2000
 J2B  C42  C  CR15   0   0.081   5.9766  -1.5215   0.3528
 J2B  C44  C  CH1    0  -0.049   6.8313   0.7584  -2.6285
 J2B  C45  C  CH2    0  -0.153   7.9363   1.1663  -1.6735
 J2B  N12  N  NR5    0  -0.512  -5.8863  -0.0847  -0.6767
 J2B  N14  N  N      0  -0.463  -5.9302  -2.3749   0.1158
 J2B  N16  N  N      0  -0.476  -7.4270  -3.7325  -1.1576
 J2B  N18  N  NH2    0  -0.818  -8.6580  -2.9529  -2.9455
 J2B  N20  N  N      0  -0.454  -7.3251  -0.2537  -2.3717
 J2B  N32  N  NR5    0  -0.527   4.9751  -1.2830  -0.5631
 J2B  N34  N  NR16   0  -0.744   2.5763  -1.7906  -0.4733
 J2B  N36  N  NH2    0  -0.830   0.3652  -2.3019  -0.0921
 J2B  N37  N  N      0  -0.532   1.9032  -2.8546   1.5182
 J2B  N41  N  N      0  -0.439   5.5463  -2.1477   1.4038
 J2B  O01  O  OH1    0  -0.658   4.9458   1.6304  -3.7832
 J2B  O04  O  O2     0  -0.581   3.4686   1.3514  -1.4378
 J2B  O07  O  O2     0  -0.565   1.2626   1.2547  -0.5280
 J2B  O10  O  OH1    0  -0.664  -5.3262   1.7715   0.5077
 J2B  O23  O  OH1    0  -0.644  -3.2830  -0.8055  -1.0671
 J2B  O25  O  O2     0  -0.642  -2.6944   1.9852   1.1896
 J2B  O28  O  O      0  -0.749  -1.0914   1.5720   3.1750
 J2B  O29  O  OP    -1  -0.743  -2.9282   3.4682   3.1717
 J2B  O30  O  O      0  -0.666   3.2764   1.0489   1.1547
 J2B  O39  O  O      0  -0.489   3.3903  -3.3877   3.1431
 J2B  O43  O  O2     0  -0.486   6.3273  -0.5448  -2.2934
 J2B  O46  O  OH1    0  -0.665   8.9144   0.1600  -1.6783
 J2B  P05  P  P      0   1.242   2.7143   1.6805  -0.0546
 J2B  P26  P  P      0   1.181  -2.4397   2.1053   2.8236
 J2B  S06  S  S2     0  -0.340   2.7382   3.7408   0.1851
 J2B  S27  S  S2     0  -0.478  -3.7591   0.6269   3.6293
 J2B  H1   H  HCH1   0   0.274   5.9230   2.7203  -2.3040
 J2B  H2   H  HCH1   0   0.287   5.3123   1.2772  -0.4789
 J2B  H3   H  HCH2   0   0.243   0.1651   2.1728   0.9885
 J2B  H4   H  HCH2   0   0.246   0.3232   0.4165   1.1235
 J2B  H5   H  HCH2   0   0.252  -1.2537   1.9250  -1.0235
 J2B  H6   H  HCH2   0   0.250  -0.9638   0.1927  -1.0355
 J2B  H7   H  HCH1   0   0.236  -4.8663  -0.1627   1.0941
 J2B  H8   H  HCR6   0   0.251  -6.2991  -4.3631   0.4286
 J2B  H9   H  HCR5   0   0.295  -6.3775   1.5825  -1.9284
 J2B  H10  H  HCH1   0   0.258  -3.5401   1.1687  -1.3129
 J2B  H11  H  HCH1   0   0.234  -2.1862  -0.0235   1.1415
 J2B  H12  H  HCH1   0   0.273   4.2930  -0.8081  -2.4507
 J2B  H13  H  HCR5   0   0.298   6.9982  -1.2328   0.1574
 J2B  H14  H  HCH1   0   0.279   7.2301   0.7087  -3.6451
 J2B  H15  H  HCH2   0   0.226   8.3303   2.1313  -2.0175
 J2B  H16  H  HCH2   0   0.202   7.5333   1.3334  -0.6651
 J2B  H17  H  HNH2   0   0.411  -8.9648  -2.2094  -3.5475
 J2B  H18  H  HNH2   0   0.403  -9.0889  -3.8558  -3.0442
 J2B  H19  H  HNR6   0   0.432   2.3256  -1.4336  -1.3836
 J2B  H20  H  HNH2   0   0.409   0.1718  -2.1840  -1.0729
 J2B  H21  H  HNH2   0   0.411  -0.3035  -2.8553   0.4170
 J2B  H22  H  HOH1   0   0.460   4.1687   2.1977  -3.7399
 J2B  H23  H  HOH1   0   0.466  -4.5533   2.2808   0.7902
 J2B  H24  H  HOH1   0   0.449  -3.2996  -1.4866  -0.3843
 J2B  H26  H  HOH1   0   0.462   9.6167   0.4198  -1.0752
 J2B  H27  H  HSH1   0   0.268   2.1884   4.0525  -0.9969
 J2B  H28  H  HSH1   0   0.224  -4.9169   1.2662   3.4197

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
 J2B  C02  C03  single    1.525  0.020  1.525
 J2B  C02  C44  single    1.526  0.020  1.526
 J2B  C02  O01  single    1.400  0.020  1.400
 J2B  C03  C31  single    1.531  0.020  1.531
 J2B  C03  O04  single    1.414  0.020  1.414
 J2B  C08  C09  single    1.512  0.020  1.512
 J2B  C08  O07  single    1.447  0.020  1.447
 J2B  C09  C24  single    1.522  0.020  1.522
 J2B  C11  C22  single    1.544  0.020  1.544
 J2B  C11  N12  single    1.447  0.020  1.447
 J2B  C11  O10  single    1.390  0.020  1.390
 J2B  C13  C19  aromatic  1.386  0.020  1.386
 J2B  C13  N12  aromatic  1.362  0.020  1.362
 J2B  C13  N14  aromatic  1.332  0.020  1.332
 J2B  C15  N14  aromatic  1.322  0.020  1.322
 J2B  C15  N16  aromatic  1.331  0.020  1.331
 J2B  C17  C19  aromatic  1.407  0.020  1.407
 J2B  C17  N16  aromatic  1.338  0.020  1.338
 J2B  C17  N18  single    1.334  0.020  1.334
 J2B  C19  N20  aromatic  1.371  0.020  1.371
 J2B  C21  N12  aromatic  1.368  0.020  1.368
 J2B  C21  N20  aromatic  1.301  0.020  1.301
 J2B  C22  C24  single    1.542  0.020  1.542
 J2B  C22  O23  single    1.403  0.020  1.403
 J2B  C24  O25  single    1.423  0.020  1.423
 J2B  C31  N32  single    1.448  0.020  1.448
 J2B  C31  O43  single    1.387  0.020  1.387
 J2B  C33  C40  aromatic  1.367  0.020  1.367
 J2B  C33  N32  aromatic  1.351  0.020  1.351
 J2B  C33  N34  single    1.357  0.020  1.357
 J2B  C35  N34  single    1.367  0.020  1.367
 J2B  C35  N36  single    1.346  0.020  1.346
 J2B  C35  N37  double    1.302  0.020  1.302
 J2B  C38  C40  single    1.446  0.020  1.446
 J2B  C38  N37  single    1.377  0.020  1.377
 J2B  C38  O39  double    1.224  0.020  1.224
 J2B  C40  N41  aromatic  1.371  0.020  1.371
 J2B  C42  N32  aromatic  1.378  0.020  1.378
 J2B  C42  N41  aromatic  1.297  0.020  1.297
 J2B  C44  C45  single    1.516  0.020  1.516
 J2B  C44  O43  single    1.437  0.020  1.437
 J2B  C45  O46  single    1.403  0.020  1.403
 J2B  O04  P05  single    1.610  0.020  1.610
 J2B  O07  P05  single    1.585  0.020  1.585
 J2B  O25  P26  single    1.658  0.020  1.658
 J2B  O28  P26  deloc     1.492  0.020  1.492
 J2B  O29  P26  deloc     1.489  0.020  1.489
 J2B  O30  P05  double    1.476  0.020  1.476
 J2B  P05  S06  single    2.074  0.020  2.074
 J2B  P26  S27  single    2.139  0.020  2.139
 J2B  C02  H1   single    0.970  0.020  1.090
 J2B  C03  H2   single    0.970  0.020  1.090
 J2B  C08  H3   single    0.970  0.020  1.090
 J2B  C08  H4   single    0.970  0.020  1.090
 J2B  C09  H5   single    0.970  0.020  1.090
 J2B  C09  H6   single    0.970  0.020  1.090
 J2B  C11  H7   single    0.970  0.020  1.090
 J2B  C15  H8   single    0.930  0.020  1.080
 J2B  C21  H9   single    0.930  0.020  1.080
 J2B  C22  H10  single    0.970  0.020  1.090
 J2B  C24  H11  single    0.970  0.020  1.090
 J2B  C31  H12  single    0.970  0.020  1.090
 J2B  C42  H13  single    0.930  0.020  1.080
 J2B  C44  H14  single    0.970  0.020  1.090
 J2B  C45  H15  single    0.970  0.020  1.090
 J2B  C45  H16  single    0.970  0.020  1.090
 J2B  N18  H17  single    0.860  0.020  1.020
 J2B  N18  H18  single    0.860  0.020  1.020
 J2B  N34  H19  single    0.860  0.020  1.020
 J2B  N36  H20  single    0.890  0.020  1.040
 J2B  N36  H21  single    0.890  0.020  1.040
 J2B  O01  H22  single    0.850  0.020  0.980
 J2B  O10  H23  single    0.850  0.020  0.980
 J2B  O23  H24  single    0.850  0.020  0.980
 J2B  O46  H26  single    0.850  0.020  0.980
 J2B  S06  H27  single    1.200  0.020  1.300
 J2B  S27  H28  single    1.200  0.020  1.300

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
 J2B  H1   C02  O01  112.39  3.000
 J2B  H1   C02  C44  111.90  3.000
 J2B  O01  C02  C44  108.57  3.000
 J2B  H1   C02  C03  111.76  3.000
 J2B  O01  C02  C03  111.84  3.000
 J2B  C44  C02  C03   99.67  3.000
 J2B  H2   C03  O04  111.36  3.000
 J2B  H2   C03  C31  109.69  3.000
 J2B  O04  C03  C31  110.72  3.000
 J2B  H2   C03  C02  109.24  3.000
 J2B  O04  C03  C02  113.66  3.000
 J2B  C31  C03  C02  101.73  3.000
 J2B  H4   C08  H3   108.41  3.000
 J2B  H4   C08  O07  109.08  3.000
 J2B  H3   C08  O07  109.72  3.000
 J2B  H4   C08  C09  111.35  3.000
 J2B  H3   C08  C09  111.86  3.000
 J2B  O07  C08  C09  106.38  3.000
 J2B  H6   C09  H5   106.95  3.000
 J2B  H6   C09  C24  107.65  3.000
 J2B  H5   C09  C24  109.00  3.000
 J2B  H6   C09  C08  108.43  3.000
 J2B  H5   C09  C08  109.83  3.000
 J2B  C24  C09  C08  114.68  3.000
 J2B  H7   C11  O10  112.17  3.000
 J2B  H7   C11  N12  106.05  3.000
 J2B  O10  C11  N12  106.40  3.000
 J2B  H7   C11  C22  109.08  3.000
 J2B  O10  C11  C22  113.43  3.000
 J2B  N12  C11  C22  109.39  3.000
 J2B  N14  C13  N12  128.24  3.000
 J2B  N14  C13  C19  126.53  3.000
 J2B  N12  C13  C19  105.23  3.000
 J2B  H8   C15  N16  115.39  3.000
 J2B  H8   C15  N14  116.15  3.000
 J2B  N16  C15  N14  128.46  3.000
 J2B  N18  C17  N16  119.36  3.000
 J2B  N18  C17  C19  122.70  3.000
 J2B  N16  C17  C19  117.94  3.000
 J2B  N20  C19  C17  132.98  3.000
 J2B  N20  C19  C13  110.75  3.000
 J2B  C17  C19  C13  116.26  3.000
 J2B  H9   C21  N20  124.95  3.000
 J2B  H9   C21  N12  121.75  3.000
 J2B  N20  C21  N12  113.30  3.000
 J2B  H10  C22  O23  106.10  3.000
 J2B  H10  C22  C24  108.79  3.000
 J2B  O23  C22  C24  110.05  3.000
 J2B  H10  C22  C11  107.44  3.000
 J2B  O23  C22  C11  110.64  3.000
 J2B  C24  C22  C11  113.50  3.000
 J2B  H11  C24  O25  109.84  3.000
 J2B  H11  C24  C22  107.91  3.000
 J2B  O25  C24  C22  108.97  3.000
 J2B  H11  C24  C09  110.06  3.000
 J2B  O25  C24  C09  110.91  3.000
 J2B  C22  C24  C09  109.09  3.000
 J2B  H12  C31  O43  111.33  3.000
 J2B  H12  C31  N32  107.47  3.000
 J2B  O43  C31  N32  109.62  3.000
 J2B  H12  C31  C03  110.34  3.000
 J2B  O43  C31  C03  105.64  3.000
 J2B  N32  C31  C03  112.49  3.000
 J2B  N34  C33  N32  129.86  3.000
 J2B  N34  C33  C40  122.92  3.000
 J2B  N32  C33  C40  107.21  3.000
 J2B  N37  C35  N36  120.05  3.000
 J2B  N37  C35  N34  123.90  3.000
 J2B  N36  C35  N34  116.02  3.000
 J2B  O39  C38  N37  121.04  3.000
 J2B  O39  C38  C40  123.99  3.000
 J2B  N37  C38  C40  114.97  3.000
 J2B  N41  C40  C38  131.28  3.000
 J2B  N41  C40  C33  109.46  3.000
 J2B  C38  C40  C33  119.21  3.000
 J2B  H13  C42  N41  126.15  3.000
 J2B  H13  C42  N32  121.41  3.000
 J2B  N41  C42  N32  112.40  3.000
 J2B  H14  C44  O43  107.67  3.000
 J2B  H14  C44  C45  109.39  3.000
 J2B  O43  C44  C45  110.65  3.000
 J2B  H14  C44  C02  110.79  3.000
 J2B  O43  C44  C02  105.74  3.000
 J2B  C45  C44  C02  112.45  3.000
 J2B  H16  C45  H15  106.60  3.000
 J2B  H16  C45  O46  111.58  3.000
 J2B  H15  C45  O46  112.29  3.000
 J2B  H16  C45  C44  110.58  3.000
 J2B  H15  C45  C44  107.50  3.000
 J2B  O46  C45  C44  108.23  3.000
 J2B  C21  N12  C13  106.35  3.000
 J2B  C21  N12  C11  127.28  3.000
 J2B  C13  N12  C11  126.22  3.000
 J2B  C15  N14  C13  111.64  3.000
 J2B  C17  N16  C15  119.16  3.000
 J2B  H18  N18  H17  118.35  3.000
 J2B  H18  N18  C17  120.40  3.000
 J2B  H17  N18  C17  121.02  3.000
 J2B  C21  N20  C19  104.36  3.000
 J2B  C42  N32  C33  105.46  3.000
 J2B  C42  N32  C31  127.01  3.000
 J2B  C33  N32  C31  126.64  3.000
 J2B  H19  N34  C35  121.05  3.000
 J2B  H19  N34  C33  122.81  3.000
 J2B  C35  N34  C33  116.12  3.000
 J2B  H21  N36  H20  115.44  3.000
 J2B  H21  N36  C35  116.36  3.000
 J2B  H20  N36  C35  120.37  3.000
 J2B  C38  N37  C35  122.87  3.000
 J2B  C42  N41  C40  105.46  3.000
 J2B  H22  O01  C02  109.09  3.000
 J2B  P05  O04  C03  120.18  3.000
 J2B  P05  O07  C08  119.69  3.000
 J2B  H23  O10  C11  107.50  3.000
 J2B  H24  O23  C22  109.59  3.000
 J2B  P26  O25  C24  122.11  3.000
 J2B  C44  O43  C31  110.71  3.000
 J2B  H26  O46  C45  108.25  3.000
 J2B  S06  P05  O30  109.03  3.000
 J2B  S06  P05  O07  108.17  3.000
 J2B  O30  P05  O07  118.60  3.000
 J2B  S06  P05  O04  107.27  3.000
 J2B  O30  P05  O04  115.99  3.000
 J2B  O07  P05  O04   96.75  3.000
 J2B  S27  P26  O29  110.01  3.000
 J2B  S27  P26  O28  102.81  3.000
 J2B  O29  P26  O28  124.65  3.000
 J2B  S27  P26  O25  103.08  3.000
 J2B  O29  P26  O25  104.26  3.000
 J2B  O28  P26  O25  110.19  3.000
 J2B  H27  S06  P05   97.14  3.000
 J2B  H28  S27  P26   98.30  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
 J2B  CONST_01  N16  C17  C19  C13     0.00   0.0  0
 J2B  CONST_02  C21  N20  C19  C13     0.00   0.0  0
 J2B  CONST_03  N20  C21  N12  C13     0.00   0.0  0
 J2B  CONST_04  N16  C15  N14  C13     0.00   0.0  0
 J2B  CONST_05  C19  C13  N14  C15     0.00   0.0  0
 J2B  CONST_06  N12  C13  N14  C15   180.00   0.0  0
 J2B  CONST_07  C19  C17  N16  C15     0.00   0.0  0
 J2B  CONST_08  N12  C13  C19  C17   180.00   0.0  0
 J2B  CONST_09  N14  C13  C19  C17     0.00   0.0  0
 J2B  CONST_10  C21  N20  C19  C17   180.00   0.0  0
 J2B  CONST_11  N14  C15  N16  C17     0.00   0.0  0
 J2B  CONST_12  C21  N12  C13  C19     0.00   0.0  0
 J2B  CONST_13  N12  C21  N20  C19     0.00   0.0  0
 J2B  CONST_14  N14  C13  N12  C21   180.00   0.0  0
 J2B  CONST_15  C42  N41  C40  C33     0.00   0.0  0
 J2B  CONST_16  N41  C42  N32  C33     0.00   0.0  0
 J2B  CONST_17  C42  N32  C33  C40     0.00   0.0  0
 J2B  CONST_18  N32  C42  N41  C40     0.00   0.0  0
 J2B  CONST_19  N20  C19  C13  N12     0.00   0.0  0
 J2B  CONST_20  N20  C19  C13  N14   180.00   0.0  0
 J2B  CONST_21  N20  C19  C17  N16   180.00   0.0  0
 J2B  CONST_22  N41  C40  C33  N32     0.00   0.0  0
 J2B  CONST_23  C40  C33  N32  C31   180.00   0.0  0
 J2B  CONST_24  N34  C33  N32  C31     0.00   0.0  0
 J2B  CONST_25  N41  C42  N32  C31   180.00   0.0  0
 J2B  CONST_26  N37  C35  N34  C33     0.00   0.0  0
 J2B  CONST_27  N34  C35  N37  C38     0.00   0.0  0
 J2B  CONST_28  C19  C13  N12  C11   180.00   0.0  0
 J2B  CONST_29  N14  C13  N12  C11     0.00   0.0  0
 J2B  CONST_30  N20  C21  N12  C11   180.00   0.0  0
 J2B  CONST_31  N18  C17  C19  C13   180.00   0.0  0
 J2B  CONST_32  N18  C17  N16  C15   180.00   0.0  0
 J2B  CONST_33  N20  C19  C17  N18     0.00   0.0  0
 J2B  CONST_34  N36  C35  N34  C33   180.00   0.0  0
 J2B  CONST_35  N36  C35  N37  C38   180.00   0.0  0
 J2B  CONST_36  H9   C21  N12  C13   180.00   0.0  0
 J2B  CONST_37  H8   C15  N14  C13   180.00   0.0  0
 J2B  CONST_38  H13  C42  N32  C31     0.00   0.0  0
 J2B  CONST_39  H19  N34  C35  N37   180.00   0.0  0
 J2B  CONST_40  H17  N18  C17  C19     0.00   0.0  0
 J2B  CONST_41  H18  N18  C17  C19   180.00   0.0  0
 J2B  CONST_43  H21  N36  C35  N34   180.00   0.0  0
 J2B  Var_01    O07  P05  O04  C03  -154.05  30.0  3
 J2B  Var_02    O04  P05  O07  C08   174.13  30.0  3
 J2B  Var_03    O07  C08  C09  C24   171.87  30.0  1
 J2B  Var_04    O28  P26  O25  C24    43.53  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
 J2B  chir_01  C02  C03  C44  O01  negativ
 J2B  chir_02  C03  O04  C31  C02  negativ
 J2B  chir_03  C11  C22  N12  O10  positiv
 J2B  chir_04  C22  O23  C11  C24  negativ
 J2B  chir_05  C24  O25  C22  C09  negativ
 J2B  chir_06  C31  C03  N32  O43  positiv
 J2B  chir_07  C44  O43  C45  C02  positiv
 J2B  chir_08  P05  O07  O30  S06  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
 J2B  plan-1  C11  0.020
 J2B  plan-1  C13  0.020
 J2B  plan-1  C15  0.020
 J2B  plan-1  C17  0.020
 J2B  plan-1  C19  0.020
 J2B  plan-1  C21  0.020
 J2B  plan-1  N12  0.020
 J2B  plan-1  N14  0.020
 J2B  plan-1  N16  0.020
 J2B  plan-1  N18  0.020
 J2B  plan-1  N20  0.020
 J2B  plan-1  H8   0.020
 J2B  plan-1  H9   0.020
 J2B  plan-2  C31  0.020
 J2B  plan-2  C33  0.020
 J2B  plan-2  C35  0.020
 J2B  plan-2  C38  0.020
 J2B  plan-2  C40  0.020
 J2B  plan-2  C42  0.020
 J2B  plan-2  N32  0.020
 J2B  plan-2  N34  0.020
 J2B  plan-2  N36  0.020
 J2B  plan-2  N37  0.020
 J2B  plan-2  N41  0.020
 J2B  plan-2  O39  0.020
 J2B  plan-2  H13  0.020
 J2B  plan-2  H19  0.020
 J2B  plan-2  H20  0.020
 J2B  plan-2  H21  0.020
 J2B  plan-3  C17  0.020
 J2B  plan-3  N18  0.020
 J2B  plan-3  H17  0.020
 J2B  plan-3  H18  0.020

