# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 19:43:52 2020
#   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  63  39  .  2021-08-04  2021-08-04  
;
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  -8.0699  -0.0191  -1.2589
 3XZ  N3   N  N      0  -0.459  -6.0758   1.2953  -1.2883
 3XZ  C4   C  CR56   0   0.485  -5.4675   0.2122  -0.8025
 3XZ  C5   C  CR56   0  -0.004  -6.0651  -1.0094  -0.5288
 3XZ  C6   C  CR6    0   0.446  -7.4466  -1.0989  -0.7763
 3XZ  C8   C  CR15   0   0.073  -4.0199  -1.2453  -0.0536
 3XZ  C15  C  CR5    0  -0.004   6.1256  -0.6280   1.1591
 3XZ  O3P  O  O      0  -0.779   1.2751  -2.8417   1.3779
 3XZ  P    P  P      0   1.394  -0.0284  -2.2065   0.9964
 3XZ  O1P  O  O2     0  -0.605   0.0036  -1.7878  -0.5851
 3XZ  O2P  O  OP    -1  -0.783  -1.3355  -2.9165   1.1847
 3XZ  O5'  O  O2     0  -0.604  -0.0604  -0.7822   1.8032
 3XZ  C4'  C  CH1    0   0.019  -1.5317   1.0315   1.0770
 3XZ  C3'  C  CH1    0   0.008  -2.7098   1.9022   1.5212
 3XZ  O3'  O  OH1    0  -0.663  -2.2408   2.9631   2.3075
 3XZ  C2'  C  CH2    0  -0.543  -3.3357   2.2979   0.1892
 3XZ  C1'  C  CH1    0   0.188  -3.0920   1.0552  -0.6502
 3XZ  O4'  O  O2     0  -0.483  -1.8879   0.5191  -0.2078
 3XZ  N9   N  NR5    0  -0.539  -4.1528   0.0499  -0.4773
 3XZ  N7   N  N      0  -0.459  -5.1437  -1.9067  -0.0619
 3XZ  C2   C  CR16   0   0.036  -7.3654   1.0875  -1.4844
 3XZ  N6   N  NH2    0  -0.817  -8.1449  -2.2189  -0.5659
 3XZ  C5A  C  CH2    0  -0.176   1.1903  -1.5336  -1.2965
 3XZ  C4A  C  CH1    0   0.017   1.5661  -0.0687  -1.3574
 3XZ  C3A  C  CH1    0   0.009   2.7508   0.1704  -2.2962
 3XZ  O3A  O  OH1    0  -0.663   2.2847   0.3960  -3.5983
 3XZ  C2A  C  CH2    0  -0.544   3.4466   1.3531  -1.6336
 3XZ  C1A  C  CH1    0   0.188   3.2101   1.0641  -0.1610
 3XZ  O4A  O  O2     0  -0.482   1.9738   0.4324  -0.0837
 3XZ  N19  N  NR5    0  -0.538   4.2377   0.1729   0.4000
 3XZ  C14  C  CR5    0   0.484   5.5681   0.4568   0.4986
 3XZ  N17  N  N      0  -0.460   5.1648  -1.5502   1.4737
 3XZ  C18  C  CR15   0   0.068   4.0565  -1.0366   1.0159
 3XZ  N13  N  N      0  -0.459   6.2198   1.5398   0.0726
 3XZ  C12  C  C1     0   0.035   7.5106   1.4750   0.3449
 3XZ  N11  N  N      0  -0.474   8.1794   0.5029   0.9612
 3XZ  C16  C  C      0   0.446   7.5127  -0.5755   1.3863
 3XZ  N16  N  NH2    0  -0.817   8.1814  -1.5599   1.9936
 3XZ  H1   H  HCR5   0   0.310  -3.0686  -1.6628   0.2470
 3XZ  H3   H  HCH2   0   0.211  -2.1104  -0.7420   2.1481
 3XZ  H4   H  HCH2   0   0.232  -1.1254   0.4025   3.0501
 3XZ  H5   H  HCH1   0   0.239  -0.6388   1.6569   0.9596
 3XZ  H6   H  HCH1   0   0.222  -3.4241   1.2867   2.0873
 3XZ  H7   H  HOH1   0   0.459  -2.9978   3.3985   2.7106
 3XZ  H8   H  HCH2   0   0.280  -4.3834   2.5854   0.2521
 3XZ  H9   H  HCH2   0   0.264  -2.7773   3.1299  -0.2466
 3XZ  H10  H  HCH1   0   0.278  -3.0265   1.2722  -1.7184
 3XZ  H11  H  HCR6   0   0.249  -7.9297   1.9258  -1.8794
 3XZ  H12  H  HNH2   0   0.401  -9.1460  -2.2097  -0.6589
 3XZ  H13  H  HNH2   0   0.408  -7.7244  -3.0016  -0.0964
 3XZ  H14  H  HCH2   0   0.211   2.0309  -2.1184  -0.9082
 3XZ  H15  H  HCH2   0   0.231   1.0234  -1.8616  -2.3274
 3XZ  H16  H  HCH1   0   0.238   0.7038   0.5175  -1.6972
 3XZ  H17  H  HCH1   0   0.223   3.4179  -0.7035  -2.2687
 3XZ  H18  H  HOH1   0   0.459   3.0332   0.3495  -4.2005
 3XZ  H19  H  HCH2   0   0.280   4.4969   1.4643  -1.8956
 3XZ  H20  H  HCH2   0   0.263   2.9286   2.2783  -1.8976
 3XZ  H21  H  HCH1   0   0.277   3.1996   1.9666   0.4534
 3XZ  H22  H  HCR5   0   0.316   3.0833  -1.5015   1.1112
 3XZ  H23  H  H      0   0.249   8.1091   2.3227   0.0278
 3XZ  H24  H  HNH2   0   0.409   7.6917  -2.3341   2.4062
 3XZ  H25  H  HNH2   0   0.401   9.1530  -1.4398   2.2227
 3XZ  C5'  C  CH2    0  -0.180  -1.2461  -0.0736   2.0715

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  1.331  0.020  1.331
 3XZ  C2   N3   aromatic  1.321  0.020  1.321
 3XZ  N1   C6   aromatic  1.337  0.020  1.337
 3XZ  N3   C4   aromatic  1.334  0.020  1.334
 3XZ  C6   N6   single    1.336  0.020  1.336
 3XZ  C6   C5   aromatic  1.406  0.020  1.406
 3XZ  C4   C5   aromatic  1.387  0.020  1.387
 3XZ  C4   N9   aromatic  1.364  0.020  1.364
 3XZ  C2'  C3'  single    1.524  0.020  1.524
 3XZ  C2'  C1'  single    1.519  0.020  1.519
 3XZ  C5   N7   aromatic  1.368  0.020  1.368
 3XZ  C3'  O3'  single    1.401  0.020  1.401
 3XZ  C3'  C4'  single    1.531  0.020  1.531
 3XZ  N9   C1'  single    1.472  0.020  1.472
 3XZ  N9   C8   aromatic  1.369  0.020  1.369
 3XZ  C5'  C4'  single    1.514  0.020  1.514
 3XZ  C5'  O5'  single    1.407  0.020  1.407
 3XZ  C1'  O4'  single    1.390  0.020  1.390
 3XZ  N7   C8   aromatic  1.304  0.020  1.304
 3XZ  C4'  O4'  single    1.428  0.020  1.428
 3XZ  O5'  P    single    1.637  0.020  1.637
 3XZ  O3P  P    deloc     1.499  0.020  1.499
 3XZ  P    O2P  deloc     1.499  0.020  1.499
 3XZ  P    O1P  single    1.636  0.020  1.636
 3XZ  O1P  C5A  single    1.407  0.020  1.407
 3XZ  C5A  C4A  single    1.514  0.020  1.514
 3XZ  C4A  O4A  single    1.428  0.020  1.428
 3XZ  C4A  C3A  single    1.530  0.020  1.530
 3XZ  O4A  C1A  single    1.391  0.020  1.391
 3XZ  N13  C12  aromatic  1.321  0.020  1.321
 3XZ  N13  C14  aromatic  1.334  0.020  1.334
 3XZ  O3A  C3A  single    1.401  0.020  1.401
 3XZ  C12  N11  aromatic  1.331  0.020  1.331
 3XZ  C3A  C2A  single    1.524  0.020  1.524
 3XZ  C1A  N19  single    1.471  0.020  1.471
 3XZ  C1A  C2A  single    1.519  0.020  1.519
 3XZ  C14  N19  aromatic  1.364  0.020  1.364
 3XZ  C14  C15  aromatic  1.387  0.020  1.387
 3XZ  N19  C18  aromatic  1.369  0.020  1.369
 3XZ  N11  C16  aromatic  1.337  0.020  1.337
 3XZ  C18  N17  aromatic  1.305  0.020  1.305
 3XZ  C15  C16  aromatic  1.407  0.020  1.407
 3XZ  C15  N17  aromatic  1.368  0.020  1.368
 3XZ  C16  N16  single    1.336  0.020  1.336
 3XZ  C8   H1   single    0.930  0.020  1.080
 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   119.07  3.000
 3XZ  C2   N3   C4   111.81  3.000
 3XZ  N9   C4   C5   105.27  3.000
 3XZ  N9   C4   N3   128.54  3.000
 3XZ  C5   C4   N3   126.19  3.000
 3XZ  N7   C5   C6   132.83  3.000
 3XZ  N7   C5   C4   110.78  3.000
 3XZ  C6   C5   C4   116.40  3.000
 3XZ  N6   C6   C5   122.61  3.000
 3XZ  C5   C6   N1   118.04  3.000
 3XZ  N6   C6   N1   119.34  3.000
 3XZ  H1   C8   N7   124.33  3.000
 3XZ  H1   C8   N9   122.45  3.000
 3XZ  N7   C8   N9   113.21  3.000
 3XZ  C16  C15  N17  132.88  3.000
 3XZ  N17  C15  C14  110.75  3.000
 3XZ  C16  C15  C14  116.37  3.000
 3XZ  O5'  P    O2P  109.45  3.000
 3XZ  O2P  P    O1P  105.05  3.000
 3XZ  O5'  P    O1P  104.72  3.000
 3XZ  O1P  P    O3P  109.71  3.000
 3XZ  O2P  P    O3P  121.69  3.000
 3XZ  O5'  P    O3P  105.08  3.000
 3XZ  C5A  O1P  P    123.47  3.000
 3XZ  C5'  O5'  P    123.26  3.000
 3XZ  H5   C4'  O4'  108.15  3.000
 3XZ  H5   C4'  C3'  109.48  3.000
 3XZ  O4'  C4'  C3'  105.85  3.000
 3XZ  H5   C4'  C5'  109.46  3.000
 3XZ  O4'  C4'  C5'  112.09  3.000
 3XZ  C3'  C4'  C5'  111.70  3.000
 3XZ  H6   C3'  C2'  109.18  3.000
 3XZ  H6   C3'  O3'  110.63  3.000
 3XZ  C2'  C3'  O3'  115.55  3.000
 3XZ  H6   C3'  C4'  109.33  3.000
 3XZ  O3'  C3'  C4'  109.62  3.000
 3XZ  C2'  C3'  C4'  102.13  3.000
 3XZ  H7   O3'  C3'  108.33  3.000
 3XZ  H9   C2'  H8   108.29  3.000
 3XZ  H9   C2'  C1'  108.69  3.000
 3XZ  H8   C2'  C1'  113.73  3.000
 3XZ  H9   C2'  C3'  109.66  3.000
 3XZ  H8   C2'  C3'  114.42  3.000
 3XZ  C1'  C2'  C3'  101.81  3.000
 3XZ  H10  C1'  N9   107.09  3.000
 3XZ  H10  C1'  O4'  109.63  3.000
 3XZ  N9   C1'  O4'  108.87  3.000
 3XZ  H10  C1'  C2'  112.81  3.000
 3XZ  O4'  C1'  C2'  106.17  3.000
 3XZ  N9   C1'  C2'  112.22  3.000
 3XZ  C1'  O4'  C4'  111.34  3.000
 3XZ  C1'  N9   C8   127.77  3.000
 3XZ  C8   N9   C4   106.26  3.000
 3XZ  C1'  N9   C4   125.84  3.000
 3XZ  C8   N7   C5   104.47  3.000
 3XZ  H11  C2   N3   116.12  3.000
 3XZ  H11  C2   N1   115.39  3.000
 3XZ  N3   C2   N1   128.49  3.000
 3XZ  H13  N6   H12  117.83  3.000
 3XZ  H13  N6   C6   120.51  3.000
 3XZ  H12  N6   C6   119.87  3.000
 3XZ  H15  C5A  H14  106.91  3.000
 3XZ  H15  C5A  C4A  106.86  3.000
 3XZ  H14  C5A  C4A  109.91  3.000
 3XZ  H15  C5A  O1P  107.07  3.000
 3XZ  H14  C5A  O1P  111.82  3.000
 3XZ  C4A  C5A  O1P  113.87  3.000
 3XZ  H16  C4A  O4A  108.25  3.000
 3XZ  H16  C4A  C3A  109.58  3.000
 3XZ  O4A  C4A  C3A  105.74  3.000
 3XZ  H16  C4A  C5A  109.55  3.000
 3XZ  C3A  C4A  C5A  111.60  3.000
 3XZ  O4A  C4A  C5A  112.00  3.000
 3XZ  H17  C3A  C2A  109.20  3.000
 3XZ  H17  C3A  O3A  110.67  3.000
 3XZ  C2A  C3A  O3A  115.53  3.000
 3XZ  H17  C3A  C4A  109.27  3.000
 3XZ  C2A  C3A  C4A  102.00  3.000
 3XZ  O3A  C3A  C4A  109.74  3.000
 3XZ  H18  O3A  C3A  108.37  3.000
 3XZ  H20  C2A  H19  108.23  3.000
 3XZ  H20  C2A  C1A  108.76  3.000
 3XZ  H19  C2A  C1A  113.77  3.000
 3XZ  H20  C2A  C3A  109.61  3.000
 3XZ  H19  C2A  C3A  114.54  3.000
 3XZ  C1A  C2A  C3A  101.70  3.000
 3XZ  H21  C1A  N19  107.03  3.000
 3XZ  H21  C1A  O4A  109.61  3.000
 3XZ  N19  C1A  O4A  108.94  3.000
 3XZ  H21  C1A  C2A  112.94  3.000
 3XZ  N19  C1A  C2A  112.09  3.000
 3XZ  O4A  C1A  C2A  106.18  3.000
 3XZ  C1A  O4A  C4A  111.32  3.000
 3XZ  C18  N19  C14  106.29  3.000
 3XZ  C18  N19  C1A  127.88  3.000
 3XZ  C14  N19  C1A  125.64  3.000
 3XZ  N13  C14  N19  128.50  3.000
 3XZ  N19  C14  C15  105.29  3.000
 3XZ  N13  C14  C15  126.21  3.000
 3XZ  C18  N17  C15  104.51  3.000
 3XZ  H22  C18  N17  124.32  3.000
 3XZ  H22  C18  N19  122.54  3.000
 3XZ  N17  C18  N19  113.15  3.000
 3XZ  C12  N13  C14  111.83  3.000
 3XZ  H23  C12  N11  115.39  3.000
 3XZ  H23  C12  N13  116.13  3.000
 3XZ  N11  C12  N13  128.48  3.000
 3XZ  C16  N11  C12  119.06  3.000
 3XZ  N16  C16  N11  119.29  3.000
 3XZ  N16  C16  C15  122.65  3.000
 3XZ  N11  C16  C15  118.06  3.000
 3XZ  H25  N16  H24  118.00  3.000
 3XZ  H25  N16  C16  119.95  3.000
 3XZ  H24  N16  C16  120.69  3.000
 3XZ  H4   C5'  H3   106.85  3.000
 3XZ  H4   C5'  C4'  106.89  3.000
 3XZ  H3   C5'  C4'  110.03  3.000
 3XZ  H4   C5'  O5'  107.24  3.000
 3XZ  H3   C5'  O5'  111.78  3.000
 3XZ  C4'  C5'  O5'  113.66  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    0.00   0.0  0
 3XZ  CONST_54  H25  N16  C16  C15  180.00   0.0  0
 3XZ  Var_01    C4'  C5'  O5'  P    -97.12  30.0  2
 3XZ  Var_02    C4A  C5A  O1P  P    -95.13  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

