# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 13:52:18 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[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
 TAD  TAD  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)'  ligand  68  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TAD
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
 TAD  PA    P  P      0   1.246   0.5002  -1.8086   0.1717
 TAD  O1A   O  O      0  -0.835  -0.4705  -2.4936   1.1019
 TAD  O2A   O  OP    -1  -0.773   0.7082  -2.3535  -1.2171
 TAD  O5B   O  O2     0  -0.593   2.0165  -1.8304   0.8639
 TAD  C5B   C  CH2    0  -0.077   2.2667  -2.2857   2.1681
 TAD  C4B   C  CH1    0  -0.024   2.6740  -1.1514   3.0927
 TAD  O4B   O  O2     0  -0.502   1.5988  -0.2183   3.2827
 TAD  C3B   C  CH1    0  -0.013   3.0368  -1.6538   4.4853
 TAD  O3B   O  OH1    0  -0.654   3.9720  -0.7778   5.0631
 TAD  C2B   C  CH1    0  -0.035   1.6858  -1.5505   5.1928
 TAD  O2B   O  OH1    0  -0.627   1.7485  -1.4653   6.5845
 TAD  C1B   C  CH1    0   0.214   1.1541  -0.2433   4.6063
 TAD  N9A   N  NR5    0  -0.564  -0.2841  -0.1366   4.6508
 TAD  C8A   C  CR15   0   0.132  -1.2058  -0.7650   3.8517
 TAD  N7A   N  N      0  -0.488  -2.4312  -0.5726   4.2462
 TAD  C5A   C  CR56   0  -0.009  -2.3192   0.2168   5.3598
 TAD  C6A   C  CR6    0   0.525  -3.2658   0.7703   6.2392
 TAD  N6A   N  NH2    0  -0.812  -4.5821   0.5883   6.0885
 TAD  N1A   N  N      0  -0.446  -2.8208   1.5214   7.2522
 TAD  C2A   C  CR16   0   0.097  -1.5105   1.7168   7.3844
 TAD  N3A   N  N      0  -0.523  -0.5307   1.2506   6.6311
 TAD  C4A   C  CR56   0   0.420  -0.9900   0.5028   5.6294
 TAD  C3    C  CH2    0  -0.979   0.1783  -0.0156   0.1240
 TAD  PN    P  P      0   1.269  -1.5735   0.3883  -0.2210
 TAD  O1N   O  O      0  -0.792  -2.3012   0.5855   1.0795
 TAD  O2N   O  OP    -1  -0.781  -2.1456  -0.5271  -1.2698
 TAD  O5D   O  O2     0  -0.607  -1.3768   1.9114  -0.8839
 TAD  C5D   C  CH2    0  -0.171  -1.9365   2.2757  -2.1182
 TAD  C4D   C  CH1    0   0.017  -0.9347   3.1019  -2.9079
 TAD  O4D   O  O2     0  -0.524   0.2427   2.3414  -3.1904
 TAD  C3D   C  CH1    0  -0.057  -1.4747   3.5393  -4.2636
 TAD  O3D   O  OH1    0  -0.663  -0.7888   4.6993  -4.6619
 TAD  C2D   C  CH1    0   0.010  -1.0991   2.3393  -5.1280
 TAD  O2D   O  OH1    0  -0.667  -1.0880   2.6569  -6.4864
 TAD  C1D   C  CH1    0  -0.046   0.2822   1.9795  -4.5505
 TAD  C2N   C  CR5    0   0.050   0.5634   0.5218  -4.6620
 TAD  N3N   N  N      0  -0.305   0.7661  -0.0923  -5.7842
 TAD  C4N   C  CR5    0   0.102   0.9152  -1.4343  -5.5655
 TAD  C5N   C  CR15   0  -0.500   0.8270  -1.8250  -4.2635
 TAD  S1N   S  S2     0   0.224   0.5336  -0.4760  -3.2632
 TAD  C6N   C  C      0   0.497   1.1582  -2.3660  -6.6945
 TAD  O6N   O  O      0  -0.540   1.3105  -3.5666  -6.5079
 TAD  N6N   N  NH2    0  -0.731   1.2093  -1.7808  -7.8974
 TAD  H51A  H  HCH2   0   0.108   1.4080  -2.8268   2.5780
 TAD  H52A  H  HCH2   0   0.183   3.1031  -2.9927   2.1309
 TAD  H4B   H  HCH1   0   0.212   3.5154  -0.6129   2.6451
 TAD  H3B   H  HCH1   0   0.262   3.4119  -2.6853   4.4618
 TAD  HO3A  H  HOH1   0   0.451   3.9423  -0.9030   6.0190
 TAD  H2B   H  HCH1   0   0.193   1.0444  -2.3790   4.8650
 TAD  HO2A  H  HOH1   0   0.479   1.7886  -2.3555   6.9475
 TAD  H1B   H  HCH1   0   0.265   1.5384   0.6088   5.1795
 TAD  H8A   H  HCR5   0   0.304  -0.9170  -1.3279   2.9708
 TAD  H61A  H  HNH2   0   0.403  -5.2153   0.9042   6.8029
 TAD  H62A  H  HNH2   0   0.412  -4.9308  -0.0644   5.4086
 TAD  H2A   H  HCR6   0   0.256  -1.2149   2.3399   8.2222
 TAD  H31   H  HCH2   0   0.203   0.8257   0.4373  -0.6284
 TAD  H32   H  HCH2   0   0.281   0.4452   0.4177   1.0884
 TAD  H51N  H  HCH2   0   0.264  -2.8344   2.8882  -1.9652
 TAD  H52N  H  HCH2   0   0.208  -2.2448   1.3941  -2.6885
 TAD  H4D   H  HCH1   0   0.230  -0.6425   3.9740  -2.3139
 TAD  H3D   H  HCH1   0   0.258  -2.5605   3.6999  -4.2407
 TAD  HO3N  H  HOH1   0   0.451  -0.9534   4.8439  -5.5999
 TAD  H2D   H  HCH1   0   0.256  -1.8042   1.5236  -4.9184
 TAD  HO2N  H  HOH1   0   0.457  -0.8074   1.8792  -6.9817
 TAD  H1D   H  HCH1   0   0.232   1.0568   2.5419  -5.0881
 TAD  H5N   H  HCR5   0   0.316   0.9201  -2.8185  -3.8582
 TAD  H61N  H  HNH2   0   0.405   1.3865  -2.3264  -8.7243
 TAD  H62N  H  HNH2   0   0.446   1.0950  -0.7858  -7.9944

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
 TAD  PA   O1A   deloc     1.509  0.020  1.509
 TAD  PA   O2A   deloc     1.506  0.020  1.506
 TAD  PA   O5B   single    1.667  0.020  1.667
 TAD  PA   C3    single    1.822  0.020  1.822
 TAD  O5B  C5B   single    1.404  0.020  1.404
 TAD  C5B  C4B   single    1.519  0.020  1.519
 TAD  C5B  H51A  single    0.970  0.020  1.090
 TAD  C5B  H52A  single    0.970  0.020  1.090
 TAD  C4B  O4B   single    1.436  0.020  1.436
 TAD  C4B  C3B   single    1.524  0.020  1.524
 TAD  C4B  H4B   single    0.970  0.020  1.090
 TAD  O4B  C1B   single    1.397  0.020  1.397
 TAD  C3B  O3B   single    1.406  0.020  1.406
 TAD  C3B  C2B   single    1.529  0.020  1.529
 TAD  C3B  H3B   single    0.970  0.020  1.090
 TAD  O3B  HO3A  single    0.850  0.020  0.980
 TAD  C2B  O2B   single    1.396  0.020  1.396
 TAD  C2B  C1B   single    1.528  0.020  1.528
 TAD  C2B  H2B   single    0.970  0.020  1.090
 TAD  O2B  HO2A  single    0.850  0.020  0.980
 TAD  C1B  N9A   single    1.443  0.020  1.443
 TAD  C1B  H1B   single    0.970  0.020  1.090
 TAD  N9A  C8A   aromatic  1.372  0.020  1.372
 TAD  N9A  C4A   aromatic  1.366  0.020  1.366
 TAD  C8A  N7A   aromatic  1.302  0.020  1.302
 TAD  C8A  H8A   single    0.930  0.020  1.080
 TAD  N7A  C5A   aromatic  1.370  0.020  1.370
 TAD  C5A  C6A   aromatic  1.406  0.020  1.406
 TAD  C5A  C4A   aromatic  1.386  0.020  1.386
 TAD  C6A  N6A   single    1.337  0.020  1.337
 TAD  C6A  N1A   aromatic  1.337  0.020  1.337
 TAD  N6A  H61A  single    0.860  0.020  1.020
 TAD  N6A  H62A  single    0.860  0.020  1.020
 TAD  N1A  C2A   aromatic  1.331  0.020  1.331
 TAD  C2A  N3A   aromatic  1.321  0.020  1.321
 TAD  C2A  H2A   single    0.930  0.020  1.080
 TAD  N3A  C4A   aromatic  1.332  0.020  1.332
 TAD  C3   PN    single    1.831  0.020  1.831
 TAD  C3   H31   single    0.970  0.020  1.090
 TAD  C3   H32   single    0.970  0.020  1.090
 TAD  PN   O1N   deloc     1.503  0.020  1.503
 TAD  PN   O2N   deloc     1.505  0.020  1.505
 TAD  PN   O5D   single    1.673  0.020  1.673
 TAD  O5D  C5D   single    1.403  0.020  1.403
 TAD  C5D  C4D   single    1.520  0.020  1.520
 TAD  C5D  H51N  single    0.970  0.020  1.090
 TAD  C5D  H52N  single    0.970  0.020  1.090
 TAD  C4D  O4D   single    1.430  0.020  1.430
 TAD  C4D  C3D   single    1.523  0.020  1.523
 TAD  C4D  H4D   single    0.970  0.020  1.090
 TAD  O4D  C1D   single    1.408  0.020  1.408
 TAD  C3D  O3D   single    1.405  0.020  1.405
 TAD  C3D  C2D   single    1.526  0.020  1.526
 TAD  C3D  H3D   single    0.970  0.020  1.090
 TAD  O3D  HO3N  single    0.850  0.020  0.980
 TAD  C2D  O2D   single    1.395  0.020  1.395
 TAD  C2D  C1D   single    1.540  0.020  1.540
 TAD  C2D  H2D   single    0.970  0.020  1.090
 TAD  O2D  HO2N  single    0.850  0.020  0.980
 TAD  C1D  C2N   single    1.489  0.020  1.489
 TAD  C1D  H1D   single    0.970  0.020  1.090
 TAD  C2N  N3N   aromatic  1.295  0.020  1.295
 TAD  C2N  S1N   aromatic  1.718  0.020  1.718
 TAD  N3N  C4N   aromatic  1.368  0.020  1.368
 TAD  C4N  C5N   aromatic  1.362  0.020  1.362
 TAD  C4N  C6N   single    1.484  0.020  1.484
 TAD  C5N  S1N   aromatic  1.705  0.020  1.705
 TAD  C5N  H5N   single    0.930  0.020  1.080
 TAD  C6N  O6N   double    1.225  0.020  1.225
 TAD  C6N  N6N   single    1.339  0.020  1.339
 TAD  N6N  H61N  single    0.860  0.020  1.020
 TAD  N6N  H62N  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
 TAD  C3    PA   O5B   100.63  3.000
 TAD  C3    PA   O2A   110.87  3.000
 TAD  O5B   PA   O2A   104.63  3.000
 TAD  C3    PA   O1A   110.44  3.000
 TAD  O5B   PA   O1A   108.86  3.000
 TAD  O2A   PA   O1A   119.54  3.000
 TAD  C5B   O5B  PA    123.51  3.000
 TAD  H52A  C5B  H51A  107.01  3.000
 TAD  H52A  C5B  C4B   107.33  3.000
 TAD  H51A  C5B  C4B   110.58  3.000
 TAD  H52A  C5B  O5B   108.28  3.000
 TAD  H51A  C5B  O5B   111.61  3.000
 TAD  C4B   C5B  O5B   111.78  3.000
 TAD  H4B   C4B  C3B   110.65  3.000
 TAD  H4B   C4B  O4B   108.05  3.000
 TAD  C3B   C4B  O4B   105.75  3.000
 TAD  H4B   C4B  C5B   108.94  3.000
 TAD  C3B   C4B  C5B   111.95  3.000
 TAD  O4B   C4B  C5B   111.40  3.000
 TAD  C1B   O4B  C4B   110.62  3.000
 TAD  H3B   C3B  C2B   112.05  3.000
 TAD  H3B   C3B  O3B   111.54  3.000
 TAD  C2B   C3B  O3B   110.83  3.000
 TAD  H3B   C3B  C4B   111.80  3.000
 TAD  C2B   C3B  C4B   100.97  3.000
 TAD  O3B   C3B  C4B   109.18  3.000
 TAD  HO3A  O3B  C3B   107.82  3.000
 TAD  H2B   C2B  C1B   109.12  3.000
 TAD  H2B   C2B  O2B   111.72  3.000
 TAD  C1B   C2B  O2B   110.24  3.000
 TAD  H2B   C2B  C3B   109.10  3.000
 TAD  C1B   C2B  C3B   100.82  3.000
 TAD  O2B   C2B  C3B   115.21  3.000
 TAD  HO2A  O2B  C2B   108.76  3.000
 TAD  H1B   C1B  N9A   106.01  3.000
 TAD  H1B   C1B  C2B   110.01  3.000
 TAD  N9A   C1B  C2B   113.47  3.000
 TAD  H1B   C1B  O4B   111.71  3.000
 TAD  N9A   C1B  O4B   110.20  3.000
 TAD  C2B   C1B  O4B   105.56  3.000
 TAD  C4A   N9A  C8A   106.53  3.000
 TAD  C4A   N9A  C1B   124.89  3.000
 TAD  C8A   N9A  C1B   128.15  3.000
 TAD  H8A   C8A  N7A   125.00  3.000
 TAD  H8A   C8A  N9A   122.13  3.000
 TAD  N7A   C8A  N9A   112.84  3.000
 TAD  C5A   N7A  C8A   104.76  3.000
 TAD  C4A   C5A  C6A   116.29  3.000
 TAD  C4A   C5A  N7A   110.82  3.000
 TAD  C6A   C5A  N7A   132.89  3.000
 TAD  N1A   C6A  N6A   119.30  3.000
 TAD  N1A   C6A  C5A   118.10  3.000
 TAD  N6A   C6A  C5A   122.60  3.000
 TAD  H62A  N6A  H61A  117.79  3.000
 TAD  H62A  N6A  C6A   120.41  3.000
 TAD  H61A  N6A  C6A   119.80  3.000
 TAD  C2A   N1A  C6A   119.02  3.000
 TAD  H2A   C2A  N3A   116.16  3.000
 TAD  H2A   C2A  N1A   115.41  3.000
 TAD  N3A   C2A  N1A   128.44  3.000
 TAD  C4A   N3A  C2A   111.79  3.000
 TAD  N3A   C4A  C5A   126.36  3.000
 TAD  N3A   C4A  N9A   128.58  3.000
 TAD  C5A   C4A  N9A   105.06  3.000
 TAD  H32   C3   H31   107.44  3.000
 TAD  H32   C3   PN    108.25  3.000
 TAD  H31   C3   PN    110.26  3.000
 TAD  H32   C3   PA    108.94  3.000
 TAD  H31   C3   PA    108.77  3.000
 TAD  PN    C3   PA    113.02  3.000
 TAD  O5D   PN   O2N   108.80  3.000
 TAD  O5D   PN   O1N   106.28  3.000
 TAD  O2N   PN   O1N   119.91  3.000
 TAD  O5D   PN   C3     99.38  3.000
 TAD  O2N   PN   C3    111.15  3.000
 TAD  O1N   PN   C3    109.22  3.000
 TAD  C5D   O5D  PN    122.55  3.000
 TAD  H52N  C5D  H51N  106.96  3.000
 TAD  H52N  C5D  C4D   110.67  3.000
 TAD  H51N  C5D  C4D   107.96  3.000
 TAD  H52N  C5D  O5D   111.19  3.000
 TAD  H51N  C5D  O5D   110.39  3.000
 TAD  C4D   C5D  O5D   109.58  3.000
 TAD  H4D   C4D  C3D   110.41  3.000
 TAD  H4D   C4D  O4D   108.13  3.000
 TAD  C3D   C4D  O4D   105.59  3.000
 TAD  H4D   C4D  C5D   109.08  3.000
 TAD  C3D   C4D  C5D   112.63  3.000
 TAD  O4D   C4D  C5D   110.87  3.000
 TAD  C1D   O4D  C4D   110.53  3.000
 TAD  H3D   C3D  C2D   111.74  3.000
 TAD  H3D   C3D  O3D   111.58  3.000
 TAD  C2D   C3D  O3D   111.62  3.000
 TAD  H3D   C3D  C4D   111.96  3.000
 TAD  C2D   C3D  C4D   101.01  3.000
 TAD  O3D   C3D  C4D   108.43  3.000
 TAD  HO3N  O3D  C3D   108.45  3.000
 TAD  H2D   C2D  C1D   109.31  3.000
 TAD  H2D   C2D  O2D   111.10  3.000
 TAD  C1D   C2D  O2D   114.29  3.000
 TAD  H2D   C2D  C3D   108.53  3.000
 TAD  C1D   C2D  C3D   101.08  3.000
 TAD  O2D   C2D  C3D   111.99  3.000
 TAD  HO2N  O2D  C2D   108.60  3.000
 TAD  H1D   C1D  C2N   109.37  3.000
 TAD  H1D   C1D  C2D   109.24  3.000
 TAD  C2N   C1D  C2D   111.72  3.000
 TAD  H1D   C1D  O4D   111.17  3.000
 TAD  C2N   C1D  O4D   109.23  3.000
 TAD  C2D   C1D  O4D   106.09  3.000
 TAD  S1N   C2N  N3N   115.64  3.000
 TAD  S1N   C2N  C1D   120.28  3.000
 TAD  N3N   C2N  C1D   123.97  3.000
 TAD  C4N   N3N  C2N   110.10  3.000
 TAD  C6N   C4N  C5N   123.90  3.000
 TAD  C6N   C4N  N3N   120.82  3.000
 TAD  C5N   C4N  N3N   115.28  3.000
 TAD  H5N   C5N  S1N   121.60  3.000
 TAD  H5N   C5N  C4N   128.21  3.000
 TAD  S1N   C5N  C4N   110.18  3.000
 TAD  C5N   S1N  C2N    88.79  3.000
 TAD  N6N   C6N  O6N   124.11  3.000
 TAD  N6N   C6N  C4N   114.55  3.000
 TAD  O6N   C6N  C4N   121.34  3.000
 TAD  H62N  N6N  H61N  118.48  3.000
 TAD  H62N  N6N  C6N   120.97  3.000
 TAD  H61N  N6N  C6N   120.53  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
 TAD  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 TAD  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 TAD  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 TAD  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 TAD  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 TAD  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 TAD  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 TAD  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 TAD  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 TAD  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 TAD  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 TAD  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 TAD  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 TAD  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 TAD  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 TAD  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 TAD  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 TAD  CONST_18  C5N   C4N  N3N  C2N     0.00   0.0  0
 TAD  CONST_19  C4N   C5N  S1N  C2N     0.00   0.0  0
 TAD  CONST_20  C5N   S1N  C2N  N3N     0.00   0.0  0
 TAD  CONST_21  S1N   C5N  C4N  N3N     0.00   0.0  0
 TAD  CONST_22  S1N   C2N  N3N  C4N     0.00   0.0  0
 TAD  CONST_23  N7A   C8A  N9A  C1B   180.00   0.0  0
 TAD  CONST_24  C5A   C4A  N9A  C1B   180.00   0.0  0
 TAD  CONST_25  N3A   C4A  N9A  C1B     0.00   0.0  0
 TAD  CONST_26  C4N   N3N  C2N  C1D   180.00   0.0  0
 TAD  CONST_27  C5N   S1N  C2N  C1D   180.00   0.0  0
 TAD  CONST_28  N6A   C6A  C5A  N7A     0.00   0.0  0
 TAD  CONST_29  C4A   C5A  C6A  N6A   180.00   0.0  0
 TAD  CONST_30  C2A   N1A  C6A  N6A   180.00   0.0  0
 TAD  CONST_31  C6N   C4N  N3N  C2N   180.00   0.0  0
 TAD  CONST_32  C6N   C4N  C5N  S1N   180.00   0.0  0
 TAD  CONST_33  H8A   C8A  N9A  C1B     0.00   0.0  0
 TAD  CONST_34  H2A   C2A  N1A  C6A   180.00   0.0  0
 TAD  CONST_35  H5N   C5N  S1N  C2N   180.00   0.0  0
 TAD  CONST_36  H61A  N6A  C6A  C5A   180.00   0.0  0
 TAD  CONST_37  H62A  N6A  C6A  C5A     0.00   0.0  0
 TAD  CONST_38  H61N  N6N  C6N  C4N   180.00   0.0  0
 TAD  CONST_39  H62N  N6N  C6N  C4N     0.00   0.0  0
 TAD  Var_01    O6N   C6N  C4N  N3N   179.03  30.0  2
 TAD  Var_02    C4B   C5B  O5B  PA   -111.36  30.0  3
 TAD  Var_03    C4D   C5D  O5D  PN   -138.86  30.0  3
 TAD  Var_04    O1N   PN   C3   PA     94.17  30.0  3
 TAD  Var_05    PN    C3   PA   O1A   -51.59  30.0  3
 TAD  Var_06    C3    PA   O5B  C5B   109.46  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
 TAD  chir_02  C4B  C5B  O4B  C3B  negativ
 TAD  chir_03  C3B  O3B  C4B  C2B  positiv
 TAD  chir_04  C2B  O2B  C3B  C1B  positiv
 TAD  chir_05  C1B  O4B  N9A  C2B  negativ
 TAD  chir_07  C4D  C5D  O4D  C3D  negativ
 TAD  chir_08  C3D  O3D  C4D  C2D  positiv
 TAD  chir_09  C2D  O2D  C3D  C1D  positiv
 TAD  chir_10  C1D  O4D  C2D  C2N  positiv

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
 TAD  plan-1  C6A   0.020
 TAD  plan-1  N6A   0.020
 TAD  plan-1  H61A  0.020
 TAD  plan-1  H62A  0.020
 TAD  plan-2  C1D   0.020
 TAD  plan-2  C2N   0.020
 TAD  plan-2  N3N   0.020
 TAD  plan-2  C4N   0.020
 TAD  plan-2  C5N   0.020
 TAD  plan-2  S1N   0.020
 TAD  plan-2  C6N   0.020
 TAD  plan-2  H5N   0.020
 TAD  plan-3  C1B   0.020
 TAD  plan-3  N9A   0.020
 TAD  plan-3  C8A   0.020
 TAD  plan-3  N7A   0.020
 TAD  plan-3  C5A   0.020
 TAD  plan-3  C6A   0.020
 TAD  plan-3  N6A   0.020
 TAD  plan-3  N1A   0.020
 TAD  plan-3  C2A   0.020
 TAD  plan-3  N3A   0.020
 TAD  plan-3  C4A   0.020
 TAD  plan-3  H8A   0.020
 TAD  plan-3  H2A   0.020
 TAD  plan-4  C4N   0.020
 TAD  plan-4  C6N   0.020
 TAD  plan-4  O6N   0.020
 TAD  plan-4  N6N   0.020
 TAD  plan-4  H61N  0.020
 TAD  plan-4  H62N  0.020

