# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 02:46:34 2021
#   Inital geometry file: a 146 line input string
#   Ligand name: bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6c(N)ncnc56)O3
#
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
 3XZ  3XZ  'bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate (non-preferred name)'  ligand  64  39  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3XZ
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
 3XZ  N1   N  N     0  -0.474  37.8886  34.9335  49.1300
 3XZ  N3   N  N     0  -0.470  36.0871  34.1552  47.7697
 3XZ  C4   C  CR56  0   0.522  35.3282  35.0300  48.4278
 3XZ  C5   C  CR56  0   0.000  35.7546  35.8688  49.4445
 3XZ  C6   C  CR6   0   0.475  37.1098  35.7825  49.8053
 3XZ  C8   C  CR15  0   0.122  33.7023  36.2670  49.2041
 3XZ  C15  C  CR56  0  -0.007  31.5778  35.2190  54.0238
 3XZ  O3P  O  O     0  -0.691  34.2704  28.2914  48.4477
 3XZ  P    P  P     0   1.477  34.4088  29.7322  48.7317
 3XZ  O1P  O  O2    0  -0.582  34.0323  30.0768  50.2394
 3XZ  O2P  O  OH1   0  -0.740  35.8822  30.3220  48.5501
 3XZ  O5'  O  O2    0  -0.602  33.4399  30.6892  47.9097
 3XZ  C4'  C  CH1   0  -0.032  32.6519  32.5409  46.6748
 3XZ  C3'  C  CH1   0  -0.010  32.7553  33.4108  45.4140
 3XZ  O3'  O  OH1   0  -0.673  31.4894  33.8566  44.9871
 3XZ  C2'  C  CH2   0  -0.549  33.5315  34.6091  45.9228
 3XZ  C1'  C  CH1   0   0.229  33.0401  34.7335  47.3617
 3XZ  O4'  O  O2    0  -0.484  32.6917  33.4338  47.7786
 3XZ  N9   N  NR5   0  -0.541  33.9979  35.3136  48.2686
 3XZ  N7   N  N     0  -0.464  34.7212  36.6360  49.9185
 3XZ  C2   C  CR16  0   0.052  37.3419  34.1768  48.1852
 3XZ  N6   N  NH2   0  -0.825  37.6343  36.5161  50.7908
 3XZ  C5A  C  CH2   0  -0.213  33.5482  31.3440  50.7004
 3XZ  C4A  C  CR15  0  -0.023  34.6303  32.4138  50.6815
 3XZ  C3A  C  CR15  0  -0.001  35.7311  32.1896  51.7172
 3XZ  O3A  O  OH1   0  -0.652  36.9069  32.7791  51.2191
 3XZ  C2A  C  CH2   0  -0.562  35.1735  32.9425  52.9199
 3XZ  C1A  C  CR15  0   0.256  34.5102  34.1308  52.2392
 3XZ  O4A  O  O     0  -0.487  34.0154  33.6500  51.0175
 3XZ  N19  N  NR5   0  -0.543  33.4327  34.7465  52.9705
 3XZ  C14  C  CR56  0   0.494  32.3167  34.1652  53.5074
 3XZ  N17  N  N     0  -0.456  32.2071  36.4177  53.8033
 3XZ  C18  C  CR15  0   0.119  33.2935  36.0926  53.1706
 3XZ  N13  N  N     0  -0.454  31.9770  32.8771  53.5475
 3XZ  C12  C  CR16  0   0.041  30.8196  32.6902  54.1564
 3XZ  N11  N  N     0  -0.474  30.0121  33.5983  54.6983
 3XZ  C16  C  CR6   0   0.457  30.3624  34.8879  54.6506
 3XZ  N16  N  NH2   0  -0.817  29.5555  35.8066  55.1838
 3XZ  H1   H  HCR5  0   0.295  32.7005  36.6619  49.2933
 3XZ  H2   H  HOH1  0   0.500  36.4443  29.8142  47.9503
 3XZ  H3   H  HCH2  0   0.245  33.7773  30.8936  45.8809
 3XZ  H4   H  HCH2  0   0.254  34.7307  31.9878  46.9109
 3XZ  H5   H  HCH1  0   0.257  31.6919  32.0117  46.6868
 3XZ  H6   H  HCH1  0   0.250  33.2868  32.8901  44.6087
 3XZ  H7   H  HOH1  0   0.454  30.9744  33.0957  44.6998
 3XZ  H8   H  HCH2  0   0.285  34.6001  34.4016  45.8860
 3XZ  H9   H  HCH2  0   0.279  33.3392  35.5115  45.3438
 3XZ  H10  H  HCH1  0   0.254  32.1621  35.3849  47.4141
 3XZ  H11  H  HCR6  0   0.244  38.0185  33.4927  47.6846
 3XZ  H12  H  HNH2  0   0.400  38.6166  36.4632  50.9967
 3XZ  H13  H  HNH2  0   0.406  37.0861  37.2138  51.2616
 3XZ  H14  H  HCH2  0   0.258  32.7021  31.6731  50.0956
 3XZ  H15  H  HCH2  0   0.258  33.1890  31.1732  51.7155
 3XZ  H16  H  HCR5  0   0.273  35.0607  32.5052  49.6806
 3XZ  H17  H  HCR5  0   0.243  35.8751  31.1247  51.9352
 3XZ  H18  H  HOH1  0   0.448  37.5638  32.7918  51.9220
 3XZ  H19  H  HCH2  0   0.273  34.4441  32.3298  53.4503
 3XZ  H20  H  HCH2  0   0.277  35.9395  33.2454  53.6341
 3XZ  H21  H  HCR5  0   0.240  35.2415  34.9268  52.0705
 3XZ  H22  H  HCR5  0   0.290  34.0414  36.7837  52.8100
 3XZ  H23  H  HCR6  0   0.251  30.4789  31.6628  54.2271
 3XZ  H24  H  HNH2  0   0.403  28.7139  35.5298  55.6589
 3XZ  H25  H  HNH2  0   0.411  29.8165  36.7766  55.2034
 3XZ  C5'  C  CH2   0  -0.171  33.7564  31.5100  46.7828

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
 3XZ  C2   N1   aromatic  1.328  0.020  1.328
 3XZ  C2   N3   aromatic  1.322  0.020  1.322
 3XZ  N1   C6   aromatic  1.335  0.020  1.335
 3XZ  N3   C4   aromatic  1.332  0.020  1.332
 3XZ  C6   N6   single    1.336  0.020  1.336
 3XZ  C6   C5   aromatic  1.405  0.020  1.405
 3XZ  C4   C5   aromatic  1.385  0.020  1.385
 3XZ  C4   N9   aromatic  1.369  0.020  1.369
 3XZ  C2'  C3'  single    1.516  0.020  1.516
 3XZ  C2'  C1'  single    1.526  0.020  1.526
 3XZ  C5   N7   aromatic  1.372  0.020  1.372
 3XZ  C3'  O3'  single    1.408  0.020  1.408
 3XZ  C3'  C4'  single    1.535  0.020  1.535
 3XZ  N9   C1'  single    1.441  0.020  1.441
 3XZ  N9   C8   aromatic  1.368  0.020  1.368
 3XZ  C5'  C4'  single    1.515  0.020  1.515
 3XZ  C5'  O5'  single    1.430  0.020  1.430
 3XZ  C1'  O4'  single    1.409  0.020  1.409
 3XZ  N7   C8   aromatic  1.298  0.020  1.298
 3XZ  C4'  O4'  single    1.420  0.020  1.420
 3XZ  O5'  P    single    1.591  0.020  1.591
 3XZ  O3P  P    double    1.475  0.020  1.475
 3XZ  P    O2P  single    1.597  0.020  1.597
 3XZ  P    O1P  single    1.592  0.020  1.592
 3XZ  O1P  C5A  single    1.433  0.020  1.433
 3XZ  C5A  C4A  single    1.522  0.020  1.522
 3XZ  C4A  O4A  single    1.421  0.020  1.421
 3XZ  C4A  C3A  single    1.528  0.020  1.528
 3XZ  O4A  C1A  single    1.403  0.020  1.403
 3XZ  N13  C12  aromatic  1.321  0.020  1.321
 3XZ  N13  C14  aromatic  1.333  0.020  1.333
 3XZ  O3A  C3A  single    1.406  0.020  1.406
 3XZ  C12  N11  aromatic  1.331  0.020  1.331
 3XZ  C3A  C2A  single    1.525  0.020  1.525
 3XZ  C1A  N19  single    1.440  0.020  1.440
 3XZ  C1A  C2A  single    1.522  0.020  1.522
 3XZ  C14  N19  aromatic  1.368  0.020  1.368
 3XZ  C14  C15  aromatic  1.387  0.020  1.387
 3XZ  N19  C18  aromatic  1.368  0.020  1.368
 3XZ  N11  C16  aromatic  1.337  0.020  1.337
 3XZ  C18  N17  aromatic  1.298  0.020  1.298
 3XZ  C15  C16  aromatic  1.407  0.020  1.407
 3XZ  C15  N17  aromatic  1.372  0.020  1.372
 3XZ  C16  N16  single    1.334  0.020  1.334
 3XZ  C8   H1   single    0.930  0.020  1.080
 3XZ  O2P  H2   single    0.850  0.020  0.980
 3XZ  C5'  H3   single    0.970  0.020  1.090
 3XZ  C5'  H4   single    0.970  0.020  1.090
 3XZ  C4'  H5   single    0.970  0.020  1.090
 3XZ  C3'  H6   single    0.970  0.020  1.090
 3XZ  O3'  H7   single    0.850  0.020  0.980
 3XZ  C2'  H8   single    0.970  0.020  1.090
 3XZ  C2'  H9   single    0.970  0.020  1.090
 3XZ  C1'  H10  single    0.970  0.020  1.090
 3XZ  C2   H11  single    0.930  0.020  1.080
 3XZ  N6   H12  single    0.860  0.020  1.020
 3XZ  N6   H13  single    0.860  0.020  1.020
 3XZ  C5A  H14  single    0.970  0.020  1.090
 3XZ  C5A  H15  single    0.970  0.020  1.090
 3XZ  C4A  H16  single    0.970  0.020  1.090
 3XZ  C3A  H17  single    0.970  0.020  1.090
 3XZ  O3A  H18  single    0.850  0.020  0.980
 3XZ  C2A  H19  single    0.970  0.020  1.090
 3XZ  C2A  H20  single    0.970  0.020  1.090
 3XZ  C1A  H21  single    0.970  0.020  1.090
 3XZ  C18  H22  single    0.930  0.020  1.080
 3XZ  C12  H23  single    0.930  0.020  1.080
 3XZ  N16  H24  single    0.860  0.020  1.020
 3XZ  N16  H25  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
 3XZ  C2   N1   C6   118.81  3.000
 3XZ  C2   N3   C4   112.00  3.000
 3XZ  N9   C4   C5   105.01  3.000
 3XZ  N9   C4   N3   129.20  3.000
 3XZ  C5   C4   N3   125.80  3.000
 3XZ  N7   C5   C6   132.25  3.000
 3XZ  N7   C5   C4   111.13  3.000
 3XZ  C6   C5   C4   116.62  3.000
 3XZ  N6   C6   C5   122.30  3.000
 3XZ  C5   C6   N1   118.14  3.000
 3XZ  N6   C6   N1   119.55  3.000
 3XZ  H1   C8   N7   125.34  3.000
 3XZ  H1   C8   N9   120.76  3.000
 3XZ  N7   C8   N9   113.88  3.000
 3XZ  C16  C15  N17  132.35  3.000
 3XZ  N17  C15  C14  111.08  3.000
 3XZ  C16  C15  C14  116.57  3.000
 3XZ  O5'  P    O2P  106.32  3.000
 3XZ  O2P  P    O1P  104.23  3.000
 3XZ  O5'  P    O1P  102.42  3.000
 3XZ  O1P  P    O3P  111.82  3.000
 3XZ  O2P  P    O3P  115.17  3.000
 3XZ  O5'  P    O3P  115.53  3.000
 3XZ  C5A  O1P  P    125.19  3.000
 3XZ  H2   O2P  P    114.39  3.000
 3XZ  C5'  O5'  P    128.16  3.000
 3XZ  H5   C4'  O4'  108.64  3.000
 3XZ  H5   C4'  C3'  109.97  3.000
 3XZ  O4'  C4'  C3'  106.27  3.000
 3XZ  H5   C4'  C5'  108.01  3.000
 3XZ  O4'  C4'  C5'  110.61  3.000
 3XZ  C3'  C4'  C5'  113.27  3.000
 3XZ  H6   C3'  C2'  111.95  3.000
 3XZ  H6   C3'  O3'  111.31  3.000
 3XZ  C2'  C3'  O3'  108.16  3.000
 3XZ  H6   C3'  C4'  111.52  3.000
 3XZ  O3'  C3'  C4'  111.57  3.000
 3XZ  C2'  C3'  C4'  101.94  3.000
 3XZ  H7   O3'  C3'  108.72  3.000
 3XZ  H9   C2'  H8   108.25  3.000
 3XZ  H9   C2'  C1'  112.14  3.000
 3XZ  H8   C2'  C1'  111.31  3.000
 3XZ  H9   C2'  C3'  112.71  3.000
 3XZ  H8   C2'  C3'  109.90  3.000
 3XZ  C1'  C2'  C3'  102.48  3.000
 3XZ  H10  C1'  N9   105.27  3.000
 3XZ  H10  C1'  O4'  109.66  3.000
 3XZ  N9   C1'  O4'  110.46  3.000
 3XZ  H10  C1'  C2'  110.62  3.000
 3XZ  O4'  C1'  C2'  106.47  3.000
 3XZ  N9   C1'  C2'  114.35  3.000
 3XZ  C1'  O4'  C4'  110.91  3.000
 3XZ  C1'  N9   C8   124.56  3.000
 3XZ  C8   N9   C4   105.95  3.000
 3XZ  C1'  N9   C4   129.46  3.000
 3XZ  C8   N7   C5   104.02  3.000
 3XZ  H11  C2   N3   115.89  3.000
 3XZ  H11  C2   N1   115.52  3.000
 3XZ  N3   C2   N1   128.58  3.000
 3XZ  H13  N6   H12  118.29  3.000
 3XZ  H13  N6   C6   120.86  3.000
 3XZ  H12  N6   C6   120.39  3.000
 3XZ  H15  C5A  H14  107.94  3.000
 3XZ  H15  C5A  C4A  110.85  3.000
 3XZ  H14  C5A  C4A  109.42  3.000
 3XZ  H15  C5A  O1P  105.81  3.000
 3XZ  H14  C5A  O1P  110.52  3.000
 3XZ  C4A  C5A  O1P  112.18  3.000
 3XZ  H16  C4A  O4A  108.31  3.000
 3XZ  H16  C4A  C3A  110.44  3.000
 3XZ  O4A  C4A  C3A  106.21  3.000
 3XZ  H16  C4A  C5A  110.49  3.000
 3XZ  C3A  C4A  C5A  113.62  3.000
 3XZ  O4A  C4A  C5A  107.51  3.000
 3XZ  H17  C3A  C2A  111.77  3.000
 3XZ  H17  C3A  O3A  111.57  3.000
 3XZ  C2A  C3A  O3A  112.22  3.000
 3XZ  H17  C3A  C4A  111.83  3.000
 3XZ  C2A  C3A  C4A  101.47  3.000
 3XZ  O3A  C3A  C4A  107.50  3.000
 3XZ  H18  O3A  C3A  108.52  3.000
 3XZ  H20  C2A  H19  107.91  3.000
 3XZ  H20  C2A  C1A  112.48  3.000
 3XZ  H19  C2A  C1A  111.40  3.000
 3XZ  H20  C2A  C3A  113.39  3.000
 3XZ  H19  C2A  C3A  110.55  3.000
 3XZ  C1A  C2A  C3A  101.08  3.000
 3XZ  H21  C1A  N19  105.51  3.000
 3XZ  H21  C1A  O4A  110.53  3.000
 3XZ  N19  C1A  O4A  108.95  3.000
 3XZ  H21  C1A  C2A  110.23  3.000
 3XZ  N19  C1A  C2A  115.64  3.000
 3XZ  O4A  C1A  C2A  106.00  3.000
 3XZ  C1A  O4A  C4A  110.57  3.000
 3XZ  C18  N19  C14  106.12  3.000
 3XZ  C18  N19  C1A  124.82  3.000
 3XZ  C14  N19  C1A  128.89  3.000
 3XZ  N13  C14  N19  129.08  3.000
 3XZ  N19  C14  C15  104.94  3.000
 3XZ  N13  C14  C15  125.98  3.000
 3XZ  C18  N17  C15  104.09  3.000
 3XZ  H22  C18  N17  125.57  3.000
 3XZ  H22  C18  N19  120.67  3.000
 3XZ  N17  C18  N19  113.75  3.000
 3XZ  C12  N13  C14  111.96  3.000
 3XZ  H23  C12  N11  115.42  3.000
 3XZ  H23  C12  N13  116.06  3.000
 3XZ  N11  C12  N13  128.53  3.000
 3XZ  C16  N11  C12  118.99  3.000
 3XZ  N16  C16  N11  119.44  3.000
 3XZ  N16  C16  C15  122.58  3.000
 3XZ  N11  C16  C15  117.98  3.000
 3XZ  H25  N16  H24  118.30  3.000
 3XZ  H25  N16  C16  121.04  3.000
 3XZ  H24  N16  C16  120.38  3.000
 3XZ  H4   C5'  H3   109.05  3.000
 3XZ  H4   C5'  C4'  111.16  3.000
 3XZ  H3   C5'  C4'  109.82  3.000
 3XZ  H4   C5'  O5'  110.86  3.000
 3XZ  H3   C5'  O5'  109.33  3.000
 3XZ  C4'  C5'  O5'  106.59  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
 3XZ  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 3XZ  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 3XZ  CONST_03  N7   C5   C6   N1    180.00   0.0  0
 3XZ  CONST_04  C6   N1   C2   N3      0.00   0.0  0
 3XZ  CONST_05  C6   C5   C4   N3      0.00   0.0  0
 3XZ  CONST_06  N7   C5   C4   N3    180.00   0.0  0
 3XZ  CONST_07  C8   N9   C4   N3    180.00   0.0  0
 3XZ  CONST_08  C8   N7   C5   C4      0.00   0.0  0
 3XZ  CONST_09  N7   C8   N9   C4      0.00   0.0  0
 3XZ  CONST_10  C2   N1   C6   C5      0.00   0.0  0
 3XZ  CONST_11  C2   N3   C4   C5      0.00   0.0  0
 3XZ  CONST_12  C8   N9   C4   C5      0.00   0.0  0
 3XZ  CONST_13  N9   C8   N7   C5      0.00   0.0  0
 3XZ  CONST_14  N9   C4   C5   C6    180.00   0.0  0
 3XZ  CONST_15  C8   N7   C5   C6    180.00   0.0  0
 3XZ  CONST_16  C12  N13  C14  C15     0.00   0.0  0
 3XZ  CONST_17  C18  N19  C14  C15     0.00   0.0  0
 3XZ  CONST_18  C12  N11  C16  C15     0.00   0.0  0
 3XZ  CONST_19  N19  C18  N17  C15     0.00   0.0  0
 3XZ  CONST_20  C2   N3   C4   N9    180.00   0.0  0
 3XZ  CONST_21  N7   C5   C4   N9      0.00   0.0  0
 3XZ  CONST_22  C12  N13  C14  N19   180.00   0.0  0
 3XZ  CONST_23  C16  C15  C14  N19   180.00   0.0  0
 3XZ  CONST_24  N17  C15  C14  N19     0.00   0.0  0
 3XZ  CONST_25  N11  C12  N13  C14     0.00   0.0  0
 3XZ  CONST_26  N17  C18  N19  C14     0.00   0.0  0
 3XZ  CONST_27  N11  C16  C15  C14     0.00   0.0  0
 3XZ  CONST_28  C18  N17  C15  C14     0.00   0.0  0
 3XZ  CONST_29  N13  C14  C15  N17   180.00   0.0  0
 3XZ  CONST_30  N11  C16  C15  N17   180.00   0.0  0
 3XZ  CONST_31  N13  C14  N19  C18   180.00   0.0  0
 3XZ  CONST_32  C16  C15  N17  C18   180.00   0.0  0
 3XZ  CONST_33  C16  N11  C12  N13     0.00   0.0  0
 3XZ  CONST_34  C16  C15  C14  N13     0.00   0.0  0
 3XZ  CONST_35  C1'  N9   C4   N3      0.00   0.0  0
 3XZ  CONST_36  C1'  N9   C4   C5    180.00   0.0  0
 3XZ  CONST_37  C1A  N19  C14  C15   180.00   0.0  0
 3XZ  CONST_38  N7   C8   N9   C1'   180.00   0.0  0
 3XZ  CONST_39  N13  C14  N19  C1A     0.00   0.0  0
 3XZ  CONST_40  N17  C18  N19  C1A   180.00   0.0  0
 3XZ  CONST_41  N6   C6   C5   C4    180.00   0.0  0
 3XZ  CONST_42  N6   C6   C5   N7      0.00   0.0  0
 3XZ  CONST_43  N6   C6   N1   C2    180.00   0.0  0
 3XZ  CONST_44  N16  C16  C15  C14   180.00   0.0  0
 3XZ  CONST_45  N16  C16  C15  N17     0.00   0.0  0
 3XZ  CONST_46  N16  C16  N11  C12   180.00   0.0  0
 3XZ  CONST_47  H11  C2   N3   C4    180.00   0.0  0
 3XZ  CONST_48  H1   C8   N9   C4    180.00   0.0  0
 3XZ  CONST_49  H22  C18  N17  C15   180.00   0.0  0
 3XZ  CONST_50  H23  C12  N13  C14   180.00   0.0  0
 3XZ  CONST_51  H12  N6   C6   N1      0.00   0.0  0
 3XZ  CONST_52  H13  N6   C6   N1    180.00   0.0  0
 3XZ  CONST_53  H24  N16  C16  C15   180.00   0.0  0
 3XZ  CONST_54  H25  N16  C16  C15     0.00   0.0  0
 3XZ  Var_01    C4'  C5'  O5'  P    -161.37  30.0  1
 3XZ  Var_02    C4A  C5A  O1P  P     -71.08  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
 3XZ  chir_01  C4'  C3'  C5'  O4'  negativ
 3XZ  chir_02  C3'  O3'  C2'  C4'  negativ
 3XZ  chir_03  C1'  O4'  N9   C2'  negativ
 3XZ  chir_04  C4A  O4A  C5A  C3A  positiv
 3XZ  chir_05  C3A  O3A  C4A  C2A  positiv
 3XZ  chir_06  C1A  O4A  N19  C2A  negativ

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
 3XZ  plan-1  C6   0.020
 3XZ  plan-1  N6   0.020
 3XZ  plan-1  H12  0.020
 3XZ  plan-1  H13  0.020
 3XZ  plan-2  N1   0.020
 3XZ  plan-2  N3   0.020
 3XZ  plan-2  C4   0.020
 3XZ  plan-2  C5   0.020
 3XZ  plan-2  C6   0.020
 3XZ  plan-2  C8   0.020
 3XZ  plan-2  C1'  0.020
 3XZ  plan-2  N9   0.020
 3XZ  plan-2  N7   0.020
 3XZ  plan-2  C2   0.020
 3XZ  plan-2  N6   0.020
 3XZ  plan-2  H1   0.020
 3XZ  plan-2  H11  0.020
 3XZ  plan-3  C15  0.020
 3XZ  plan-3  C1A  0.020
 3XZ  plan-3  N19  0.020
 3XZ  plan-3  C14  0.020
 3XZ  plan-3  N17  0.020
 3XZ  plan-3  C18  0.020
 3XZ  plan-3  N13  0.020
 3XZ  plan-3  C12  0.020
 3XZ  plan-3  N11  0.020
 3XZ  plan-3  C16  0.020
 3XZ  plan-3  N16  0.020
 3XZ  plan-3  H22  0.020
 3XZ  plan-3  H23  0.020
 3XZ  plan-4  C16  0.020
 3XZ  plan-4  N16  0.020
 3XZ  plan-4  H24  0.020
 3XZ  plan-4  H25  0.020

