# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 08:26:13 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
#
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
 TXD  TXD  '[(2R,3S,4R,5R)-5-(3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate'  ligand  73  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TXD
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
 TXD  O7N   O  O      0  -0.476  -5.1819  -0.1029   1.7682
 TXD  C7N   C  C      0   0.540  -5.0193   1.1053   1.8196
 TXD  N7N   N  NH2    0  -0.804  -5.8988   1.9823   1.3088
 TXD  C3N   C  CH1    0  -0.469  -3.7901   1.7472   2.4553
 TXD  C2N   C  CH2    0  -0.289  -2.8154   2.2276   1.3764
 TXD  C4N   C  C1     0  -0.193  -3.0910   0.7870   3.3649
 TXD  C5N   C  C1     0  -0.271  -1.9742   0.1712   2.9914
 TXD  C6N   C  CH2    0  -0.319  -1.3345   0.3479   1.6542
 TXD  N1N   N  NT     0  -0.444  -2.1861   1.0862   0.7458
 TXD  C1'A  C  CH1    0   0.181  -1.6007   1.3943  -0.5349
 TXD  O4'A  O  O2     0  -0.499  -1.0972   0.2082  -1.1119
 TXD  C2'A  C  CH1    0  -0.051  -0.4329   2.4067  -0.5804
 TXD  O2'A  O  OH1    0  -0.664  -0.8370   3.7395  -0.6986
 TXD  C3'A  C  CH1    0  -0.026   0.4001   1.8873  -1.7589
 TXD  O3'A  O  OH1    0  -0.671  -0.0902   2.3816  -2.9864
 TXD  C4'A  C  CH1    0  -0.084   0.2335   0.3836  -1.5895
 TXD  C5'A  C  CH2    0  -0.150   1.2815  -0.1683  -0.6354
 TXD  O5'A  O  O2     0  -0.614   0.9759  -1.5071  -0.3279
 TXD  PN    P  P      0   1.362   1.9889  -2.3502   0.6541
 TXD  O1N   O  O      0  -0.789   1.4430  -3.7397   0.6992
 TXD  O2N   O  OP    -1  -0.799   3.4071  -2.0810   0.2664
 TXD  O3    O  O2     0  -0.751   1.6351  -1.5711   2.0602
 TXD  PA    P  P      0   1.359   2.3255  -1.8273   3.5315
 TXD  O2P   O  OP    -1  -0.799   3.8023  -1.6154   3.4417
 TXD  O1P   O  O      0  -0.788   1.7481  -3.0555   4.1541
 TXD  O5'   O  O2     0  -0.615   1.6293  -0.5684   4.3244
 TXD  C5'   C  CH2    0  -0.157   1.9814   0.7566   3.9968
 TXD  C4'   C  CH1    0  -0.042   0.8684   1.6624   4.4546
 TXD  C3'   C  CH1    0  -0.003   1.0059   3.1263   4.0582
 TXD  O3'   O  OH1    0  -0.642   0.6387   3.2982   2.7252
 TXD  C2'   C  CH1    0  -0.063   0.0857   3.7879   5.0944
 TXD  O2'   O  OH1    0  -0.652  -1.2740   3.7010   4.7693
 TXD  C1'   C  CH1    0   0.163   0.4360   2.9552   6.3374
 TXD  O4'   O  O2     0  -0.494   0.7692   1.6783   5.8806
 TXD  N9A   N  NR5    0  -0.535   1.5777   3.5118   7.0567
 TXD  C4A   C  CR5    0   0.486   1.5482   4.6494   7.8080
 TXD  N3A   N  N      0  -0.458   0.5159   5.4628   8.0252
 TXD  C2A   C  C1     0   0.038   0.8513   6.4754   8.8056
 TXD  N1A   N  N      0  -0.474   2.0351   6.7426   9.3516
 TXD  C6A   C  C      0   0.457   3.0612   5.9151   9.1238
 TXD  N6A   N  NH2    0  -0.817   4.2464   6.1750   9.6785
 TXD  C5A   C  CR5    0  -0.001   2.8329   4.7913   8.3078
 TXD  N7A   N  N      0  -0.451   3.6346   3.7658   7.8821
 TXD  C8A   C  CR15   0   0.099   2.8547   3.0283   7.1457
 TXD  H7N1  H  HNH2   0   0.398  -6.7242   1.6621   0.8293
 TXD  H7N2  H  HNH2   0   0.406  -5.7638   2.9759   1.3810
 TXD  H2N1  H  HCH2   0   0.245  -3.3403   2.8144   0.6194
 TXD  H2N2  H  HCH2   0   0.227  -2.0901   2.9056   1.8503
 TXD  H6N1  H  HCH2   0   0.214  -0.3520   0.8242   1.8073
 TXD  H6N2  H  HCH2   0   0.265  -1.1137  -0.6349   1.2364
 TXD  H3N   H  HCH1   0   0.281  -4.1176   2.6250   3.0233
 TXD  H4N   H  H      0   0.257  -3.5203   0.5978   4.3421
 TXD  H5N   H  H      0   0.261  -1.4715  -0.5107   3.6685
 TXD  H1'A  H  HCH1   0   0.229  -2.4213   1.7884  -1.1565
 TXD  H2'A  H  HCH1   0   0.258   0.1577   2.3461   0.3375
 TXD  HO2A  H  HOH1   0   0.440  -1.1049   3.8886  -1.6135
 TXD  H3'A  H  HCH1   0   0.262   1.4458   2.1981  -1.6944
 TXD  HO3A  H  HOH1   0   0.459  -0.8708   1.8857  -3.2575
 TXD  H4'A  H  HCH1   0   0.257   0.3156  -0.1426  -2.5464
 TXD  H5'1  H  HCH2   0   0.205   1.3303   0.4437   0.2734
 TXD  H5'2  H  HCH2   0   0.229   2.2567  -0.0854  -1.1280
 TXD  H5'A  H  HCH2   0   0.220   2.9291   1.0480   4.4649
 TXD  H5'B  H  HCH2   0   0.225   2.0968   0.8961   2.9159
 TXD  H4'   H  HCH1   0   0.244  -0.0688   1.2711   4.0408
 TXD  H3'   H  HCH1   0   0.237   2.0362   3.4664   4.2383
 TXD  HO3'  H  HOH1   0   0.465   0.8405   4.2004   2.4578
 TXD  H2'   H  HCH1   0   0.283   0.3034   4.8466   5.2434
 TXD  HO2'  H  HOH1   0   0.450  -1.5028   2.8135   4.4659
 TXD  H1'   H  HCH1   0   0.287  -0.4024   2.9094   7.0377
 TXD  H2A   H  H      0   0.252   0.0627   7.1846   9.0335
 TXD  H6A1  H  HNH2   0   0.411   5.0498   5.6081   9.4719
 TXD  H6A2  H  HNH2   0   0.403   4.3837   7.0211  10.2039
 TXD  H8A   H  HCR5   0   0.299   3.1578   2.1173   6.6547

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
 TXD  O7N   C7N   double    1.220  0.020  1.220
 TXD  C7N   C3N   single    1.526  0.020  1.526
 TXD  C7N   N7N   single    1.343  0.020  1.343
 TXD  N7N   H7N1  single    0.860  0.020  1.020
 TXD  N7N   H7N2  single    0.860  0.020  1.020
 TXD  C3N   C4N   single    1.496  0.020  1.496
 TXD  C3N   C2N   single    1.531  0.020  1.531
 TXD  C3N   H3N   single    0.970  0.020  1.090
 TXD  C2N   N1N   single    1.448  0.020  1.448
 TXD  C2N   H2N1  single    0.970  0.020  1.090
 TXD  C2N   H2N2  single    0.970  0.020  1.090
 TXD  C4N   C5N   double    1.329  0.020  1.329
 TXD  C4N   H4N   single    0.930  0.020  1.080
 TXD  C5N   C6N   single    1.493  0.020  1.493
 TXD  C5N   H5N   single    0.930  0.020  1.080
 TXD  C6N   N1N   single    1.448  0.020  1.448
 TXD  C6N   H6N1  single    0.970  0.020  1.090
 TXD  C6N   H6N2  single    0.970  0.020  1.090
 TXD  N1N   C1'A  single    1.441  0.020  1.441
 TXD  C1'A  O4'A  single    1.412  0.020  1.412
 TXD  C1'A  C2'A  single    1.546  0.020  1.546
 TXD  C1'A  H1'A  single    0.970  0.020  1.090
 TXD  O4'A  C4'A  single    1.425  0.020  1.425
 TXD  C2'A  C3'A  single    1.534  0.020  1.534
 TXD  C2'A  O2'A  single    1.398  0.020  1.398
 TXD  C2'A  H2'A  single    0.970  0.020  1.090
 TXD  O2'A  HO2A  single    0.850  0.020  0.980
 TXD  C3'A  C4'A  single    1.522  0.020  1.522
 TXD  C3'A  O3'A  single    1.411  0.020  1.411
 TXD  C3'A  H3'A  single    0.970  0.020  1.090
 TXD  O3'A  HO3A  single    0.850  0.020  0.980
 TXD  C4'A  C5'A  single    1.521  0.020  1.521
 TXD  C4'A  H4'A  single    0.970  0.020  1.090
 TXD  C5'A  O5'A  single    1.407  0.020  1.407
 TXD  C5'A  H5'1  single    0.970  0.020  1.090
 TXD  C5'A  H5'2  single    0.970  0.020  1.090
 TXD  O5'A  PN    single    1.644  0.020  1.644
 TXD  PN    O1N   deloc     1.494  0.020  1.494
 TXD  PN    O2N   deloc     1.495  0.020  1.495
 TXD  PN    O3    single    1.646  0.020  1.646
 TXD  O3    PA    single    1.645  0.020  1.645
 TXD  PA    O1P   deloc     1.493  0.020  1.493
 TXD  PA    O5'   single    1.643  0.020  1.643
 TXD  PA    O2P   deloc     1.495  0.020  1.495
 TXD  O5'   C5'   single    1.410  0.020  1.410
 TXD  C5'   C4'   single    1.506  0.020  1.506
 TXD  C5'   H5'A  single    0.970  0.020  1.090
 TXD  C5'   H5'B  single    0.970  0.020  1.090
 TXD  C4'   O4'   single    1.429  0.020  1.429
 TXD  C4'   C3'   single    1.523  0.020  1.523
 TXD  C4'   H4'   single    0.970  0.020  1.090
 TXD  C3'   O3'   single    1.393  0.020  1.393
 TXD  C3'   C2'   single    1.536  0.020  1.536
 TXD  C3'   H3'   single    0.970  0.020  1.090
 TXD  O3'   HO3'  single    0.850  0.020  0.980
 TXD  C2'   C1'   single    1.537  0.020  1.537
 TXD  C2'   O2'   single    1.401  0.020  1.401
 TXD  C2'   H2'   single    0.970  0.020  1.090
 TXD  O2'   HO2'  single    0.850  0.020  0.980
 TXD  C1'   O4'   single    1.396  0.020  1.396
 TXD  C1'   N9A   single    1.460  0.020  1.460
 TXD  C1'   H1'   single    0.970  0.020  1.090
 TXD  N9A   C4A   aromatic  1.364  0.020  1.364
 TXD  N9A   C8A   aromatic  1.368  0.020  1.368
 TXD  C4A   N3A   aromatic  1.332  0.020  1.332
 TXD  C4A   C5A   aromatic  1.386  0.020  1.386
 TXD  N3A   C2A   aromatic  1.322  0.020  1.322
 TXD  C2A   N1A   aromatic  1.331  0.020  1.331
 TXD  C2A   H2A   single    0.930  0.020  1.080
 TXD  N1A   C6A   aromatic  1.338  0.020  1.338
 TXD  C6A   C5A   aromatic  1.407  0.020  1.407
 TXD  C6A   N6A   single    1.334  0.020  1.334
 TXD  N6A   H6A1  single    0.860  0.020  1.020
 TXD  N6A   H6A2  single    0.860  0.020  1.020
 TXD  C5A   N7A   aromatic  1.369  0.020  1.369
 TXD  N7A   C8A   aromatic  1.302  0.020  1.302
 TXD  C8A   H8A   single    0.930  0.020  1.080

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
 TXD  C3N   C7N   N7N   114.29  3.000
 TXD  N7N   C7N   O7N   122.91  3.000
 TXD  C3N   C7N   O7N   122.79  3.000
 TXD  H7N2  N7N   H7N1  117.30  3.000
 TXD  H7N2  N7N   C7N   122.02  3.000
 TXD  H7N1  N7N   C7N   120.68  3.000
 TXD  H3N   C3N   C4N   109.80  3.000
 TXD  H3N   C3N   C2N   107.71  3.000
 TXD  C4N   C3N   C2N   109.41  3.000
 TXD  H3N   C3N   C7N   108.20  3.000
 TXD  C2N   C3N   C7N   110.57  3.000
 TXD  C4N   C3N   C7N   111.09  3.000
 TXD  H2N2  C2N   H2N1  106.52  3.000
 TXD  H2N2  C2N   N1N   112.76  3.000
 TXD  H2N1  C2N   N1N   109.30  3.000
 TXD  H2N2  C2N   C3N   108.02  3.000
 TXD  H2N1  C2N   C3N   110.55  3.000
 TXD  N1N   C2N   C3N   109.64  3.000
 TXD  H4N   C4N   C5N   120.35  3.000
 TXD  H4N   C4N   C3N   118.36  3.000
 TXD  C5N   C4N   C3N   121.28  3.000
 TXD  H5N   C5N   C6N   115.78  3.000
 TXD  H5N   C5N   C4N   120.36  3.000
 TXD  C6N   C5N   C4N   123.85  3.000
 TXD  H6N2  C6N   H6N1  105.19  3.000
 TXD  H6N2  C6N   N1N   109.78  3.000
 TXD  H6N1  C6N   N1N   113.02  3.000
 TXD  H6N2  C6N   C5N   108.87  3.000
 TXD  H6N1  C6N   C5N   107.98  3.000
 TXD  N1N   C6N   C5N   111.74  3.000
 TXD  C1'A  N1N   C6N   115.32  3.000
 TXD  C1'A  N1N   C2N   113.26  3.000
 TXD  C6N   N1N   C2N   112.61  3.000
 TXD  H1'A  C1'A  C2'A  108.16  3.000
 TXD  H1'A  C1'A  O4'A  109.60  3.000
 TXD  C2'A  C1'A  O4'A  105.59  3.000
 TXD  H1'A  C1'A  N1N   105.97  3.000
 TXD  C2'A  C1'A  N1N   118.22  3.000
 TXD  O4'A  C1'A  N1N   109.17  3.000
 TXD  C4'A  O4'A  C1'A  111.51  3.000
 TXD  H2'A  C2'A  C3'A  109.45  3.000
 TXD  H2'A  C2'A  O2'A  106.26  3.000
 TXD  C3'A  C2'A  O2'A  114.51  3.000
 TXD  H2'A  C2'A  C1'A  110.31  3.000
 TXD  O2'A  C2'A  C1'A  114.11  3.000
 TXD  C3'A  C2'A  C1'A  102.19  3.000
 TXD  HO2A  O2'A  C2'A  107.93  3.000
 TXD  H3'A  C3'A  C4'A  112.28  3.000
 TXD  H3'A  C3'A  O3'A  106.51  3.000
 TXD  C4'A  C3'A  O3'A  113.87  3.000
 TXD  H3'A  C3'A  C2'A  112.21  3.000
 TXD  O3'A  C3'A  C2'A  111.17  3.000
 TXD  C4'A  C3'A  C2'A  100.92  3.000
 TXD  HO3A  O3'A  C3'A  110.24  3.000
 TXD  H4'A  C4'A  C5'A  108.79  3.000
 TXD  H4'A  C4'A  C3'A  111.66  3.000
 TXD  C5'A  C4'A  C3'A  110.66  3.000
 TXD  H4'A  C4'A  O4'A  107.68  3.000
 TXD  C5'A  C4'A  O4'A  112.87  3.000
 TXD  C3'A  C4'A  O4'A  105.14  3.000
 TXD  H5'2  C5'A  H5'1  106.90  3.000
 TXD  H5'2  C5'A  O5'A  111.31  3.000
 TXD  H5'1  C5'A  O5'A  111.07  3.000
 TXD  H5'2  C5'A  C4'A  107.68  3.000
 TXD  H5'1  C5'A  C4'A  110.36  3.000
 TXD  O5'A  C5'A  C4'A  109.43  3.000
 TXD  PN    O5'A  C5'A  119.00  3.000
 TXD  O3    PN    O2N   109.89  3.000
 TXD  O3    PN    O1N   109.63  3.000
 TXD  O2N   PN    O1N   121.48  3.000
 TXD  O3    PN    O5'A   97.76  3.000
 TXD  O2N   PN    O5'A  109.72  3.000
 TXD  O1N   PN    O5'A  105.67  3.000
 TXD  PA    O3    PN    126.87  3.000
 TXD  O5'   PA    O1P   105.38  3.000
 TXD  O5'   PA    O2P   109.83  3.000
 TXD  O1P   PA    O2P   121.58  3.000
 TXD  O2P   PA    O3    109.81  3.000
 TXD  O5'   PA    O3     97.73  3.000
 TXD  O1P   PA    O3    109.80  3.000
 TXD  C5'   O5'   PA    120.15  3.000
 TXD  H5'B  C5'   H5'A  107.23  3.000
 TXD  H5'B  C5'   C4'   107.52  3.000
 TXD  H5'A  C5'   C4'   110.44  3.000
 TXD  H5'B  C5'   O5'   112.03  3.000
 TXD  H5'A  C5'   O5'   111.50  3.000
 TXD  C4'   C5'   O5'   108.06  3.000
 TXD  H4'   C4'   O4'   108.73  3.000
 TXD  H4'   C4'   C3'   108.78  3.000
 TXD  O4'   C4'   C3'   104.79  3.000
 TXD  H4'   C4'   C5'   107.59  3.000
 TXD  C3'   C4'   C5'   115.61  3.000
 TXD  O4'   C4'   C5'   111.17  3.000
 TXD  H3'   C3'   C2'   108.52  3.000
 TXD  H3'   C3'   O3'   111.44  3.000
 TXD  C2'   C3'   O3'   115.75  3.000
 TXD  H3'   C3'   C4'   109.83  3.000
 TXD  C2'   C3'   C4'   100.63  3.000
 TXD  O3'   C3'   C4'   110.11  3.000
 TXD  HO3'  O3'   C3'   109.04  3.000
 TXD  H2'   C2'   C1'   111.70  3.000
 TXD  H2'   C2'   O2'   106.60  3.000
 TXD  C1'   C2'   O2'   112.05  3.000
 TXD  H2'   C2'   C3'   113.00  3.000
 TXD  O2'   C2'   C3'   113.48  3.000
 TXD  C1'   C2'   C3'   100.12  3.000
 TXD  HO2'  O2'   C2'   111.10  3.000
 TXD  H1'   C1'   N9A   107.47  3.000
 TXD  H1'   C1'   O4'   110.74  3.000
 TXD  N9A   C1'   O4'   108.86  3.000
 TXD  H1'   C1'   C2'   111.47  3.000
 TXD  N9A   C1'   C2'   111.73  3.000
 TXD  O4'   C1'   C2'   106.57  3.000
 TXD  C1'   O4'   C4'   110.68  3.000
 TXD  C8A   N9A   C4A   106.21  3.000
 TXD  C8A   N9A   C1'   128.85  3.000
 TXD  C4A   N9A   C1'   124.94  3.000
 TXD  C5A   C4A   N3A   126.66  3.000
 TXD  C5A   C4A   N9A   105.31  3.000
 TXD  N3A   C4A   N9A   128.03  3.000
 TXD  C2A   N3A   C4A   111.56  3.000
 TXD  H2A   C2A   N1A   115.42  3.000
 TXD  H2A   C2A   N3A   116.13  3.000
 TXD  N1A   C2A   N3A   128.45  3.000
 TXD  C6A   N1A   C2A   119.23  3.000
 TXD  C5A   C6A   N6A   122.73  3.000
 TXD  N6A   C6A   N1A   119.35  3.000
 TXD  C5A   C6A   N1A   117.92  3.000
 TXD  H6A2  N6A   H6A1  118.23  3.000
 TXD  H6A2  N6A   C6A   120.17  3.000
 TXD  H6A1  N6A   C6A   121.00  3.000
 TXD  N7A   C5A   C6A   133.09  3.000
 TXD  N7A   C5A   C4A   110.72  3.000
 TXD  C6A   C5A   C4A   116.18  3.000
 TXD  C8A   N7A   C5A   104.44  3.000
 TXD  H8A   C8A   N7A   124.60  3.000
 TXD  H8A   C8A   N9A   122.09  3.000
 TXD  N7A   C8A   N9A   113.31  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
 TXD  CONST_01  C2A   N3A   C4A   N9A    180.00   0.0  0
 TXD  CONST_02  C6A   C5A   C4A   N9A    180.00   0.0  0
 TXD  CONST_03  N7A   C5A   C4A   N9A      0.00   0.0  0
 TXD  CONST_04  C5A   N7A   C8A   N9A      0.00   0.0  0
 TXD  CONST_05  N7A   C8A   N9A   C4A      0.00   0.0  0
 TXD  CONST_06  N1A   C2A   N3A   C4A      0.00   0.0  0
 TXD  CONST_07  N1A   C6A   C5A   C4A      0.00   0.0  0
 TXD  CONST_08  C8A   N7A   C5A   C4A      0.00   0.0  0
 TXD  CONST_09  C8A   N9A   C4A   N3A    180.00   0.0  0
 TXD  CONST_10  C6A   C5A   C4A   N3A      0.00   0.0  0
 TXD  CONST_11  N7A   C5A   C4A   N3A    180.00   0.0  0
 TXD  CONST_12  C6A   N1A   C2A   N3A      0.00   0.0  0
 TXD  CONST_13  C5A   C4A   N3A   C2A      0.00   0.0  0
 TXD  CONST_14  C5A   C6A   N1A   C2A      0.00   0.0  0
 TXD  CONST_15  N7A   C5A   C6A   N1A    180.00   0.0  0
 TXD  CONST_16  C8A   N7A   C5A   C6A    180.00   0.0  0
 TXD  CONST_17  C8A   N9A   C4A   C5A      0.00   0.0  0
 TXD  CONST_18  N3A   C4A   N9A   C1'      0.00   0.0  0
 TXD  CONST_19  C5A   C4A   N9A   C1'    180.00   0.0  0
 TXD  CONST_20  N7A   C8A   N9A   C1'    180.00   0.0  0
 TXD  CONST_21  N6A   C6A   C5A   C4A    180.00   0.0  0
 TXD  CONST_22  N6A   C6A   N1A   C2A    180.00   0.0  0
 TXD  CONST_23  N7A   C5A   C6A   N6A      0.00   0.0  0
 TXD  CONST_24  H8A   C8A   N9A   C1'      0.00   0.0  0
 TXD  CONST_25  H2A   C2A   N3A   C4A    180.00   0.0  0
 TXD  CONST_26  H6A1  N6A   C6A   N1A    180.00   0.0  0
 TXD  CONST_27  H6A2  N6A   C6A   N1A      0.00   0.0  0
 TXD  CONST_28  H7N1  N7N   C7N   C3N    180.00   0.0  0
 TXD  CONST_29  H7N2  N7N   C7N   C3N      0.00   0.0  0
 TXD  Var_01    C6N   C5N   C4N   C3N     -1.22  30.0  1
 TXD  Var_02    C6N   N1N   C2N   C3N    -65.76  30.0  1
 TXD  Var_03    C5N   C6N   N1N   C2N     43.16  30.0  1
 TXD  Var_04    N1N   C6N   C5N   C4N     -9.57  30.0  1
 TXD  Var_05    C4'   C5'   O5'   PA     158.53  30.0  3
 TXD  Var_06    O1N   PN    O5'A  C5'A  -176.05  30.0  3
 TXD  Var_07    O1P   PA    O3    PN     -78.25  30.0  3
 TXD  Var_08    H5'1  C5'A  O5'A  PN     -59.80  30.0  1

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
 TXD  chir_01  C3N   C7N   C4N   C2N   negativ
 TXD  chir_02  C1'A  O4'A  N1N   C2'A  negativ
 TXD  chir_03  C2'A  O2'A  C1'A  C3'A  negativ
 TXD  chir_04  C3'A  O3'A  C4'A  C2'A  positiv
 TXD  chir_05  C4'A  O4'A  C3'A  C5'A  negativ
 TXD  chir_08  C4'   C5'   O4'   C3'   negativ
 TXD  chir_09  C3'   O3'   C4'   C2'   positiv
 TXD  chir_10  C2'   O2'   C3'   C1'   positiv
 TXD  chir_11  C1'   O4'   N9A   C2'   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
 TXD  plan-1  O7N   0.020
 TXD  plan-1  C7N   0.020
 TXD  plan-1  N7N   0.020
 TXD  plan-1  C3N   0.020
 TXD  plan-1  H7N1  0.020
 TXD  plan-1  H7N2  0.020
 TXD  plan-2  C6A   0.020
 TXD  plan-2  N6A   0.020
 TXD  plan-2  H6A1  0.020
 TXD  plan-2  H6A2  0.020
 TXD  plan-3  C1'   0.020
 TXD  plan-3  N9A   0.020
 TXD  plan-3  C4A   0.020
 TXD  plan-3  N3A   0.020
 TXD  plan-3  C2A   0.020
 TXD  plan-3  N1A   0.020
 TXD  plan-3  C6A   0.020
 TXD  plan-3  N6A   0.020
 TXD  plan-3  C5A   0.020
 TXD  plan-3  N7A   0.020
 TXD  plan-3  C8A   0.020
 TXD  plan-3  H2A   0.020
 TXD  plan-3  H8A   0.020

