# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 22:41:46 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5CCCc6ccccc56)ncnc34
#
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
 TND  TND  2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]adenosine  ligand  73  41  .  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_TND
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
 TND  C5'   C  CH2   0  -0.167  -5.2347   1.2046   2.2385
 TND  C4'   C  CH1   0  -0.059  -4.6419  -0.1034   2.7269
 TND  O4'   O  O2    0  -0.492  -4.1520  -0.8916   1.6364
 TND  C3'   C  CH1   0   0.016  -3.4329   0.1059   3.6370
 TND  O3'   O  OH1   0  -0.668  -3.1559  -1.0151   4.4304
 TND  C2'   C  CH1   0  -0.170  -2.3206   0.2161   2.5949
 TND  N2'   N  NH1   0  -0.653  -0.9861  -0.0364   3.0440
 TND  C1'   C  CH1   0   0.242  -2.7681  -0.8124   1.5454
 TND  N9A   N  NR5   0  -0.537  -2.3923  -0.4302   0.1975
 TND  C8A   C  CR15  0   0.102  -3.1314   0.2807  -0.7086
 TND  N7A   N  N     0  -0.453  -2.4873   0.5243  -1.8134
 TND  C5A   C  CR56  0  -0.023  -1.2571  -0.0472  -1.6266
 TND  C6A   C  CR6   0   0.532  -0.1047  -0.1250  -2.4346
 TND  N6A   N  NH1   0  -0.659  -0.0686   0.4200  -3.6545
 TND  N1A   N  N     0  -0.489   0.9595  -0.7647  -1.9403
 TND  C2A   C  CR16  0   0.053   0.8930  -1.2982  -0.7231
 TND  N3A   N  N     0  -0.467  -0.1220  -1.2909   0.1222
 TND  C4A   C  CR56  0   0.497  -1.1763  -0.6472  -0.3809
 TND  C1    C  CH1   0  -0.136   1.0722   0.4325  -4.5455
 TND  C9    C  CR6   0   0.078   0.8207  -0.4237  -5.7769
 TND  C8    C  CR16  0  -0.291   0.1806  -1.6552  -5.6324
 TND  C7    C  CR16  0  -0.260  -0.0464  -2.4802  -6.7210
 TND  C6    C  CR16  0  -0.257   0.3715  -2.0789  -7.9843
 TND  C2    C  CH2   0  -0.442   1.4516   1.8674  -4.8963
 TND  C10   C  CR6   0   0.068   1.2523  -0.0235  -7.0441
 TND  C5    C  CR16  0  -0.302   1.0157  -0.8629  -8.1340
 TND  C3    C  CH2   0  -0.456   2.5130   1.8844  -5.9837
 TND  C4    C  CH2   0  -0.498   1.9518   1.2929  -7.2674
 TND  C7B   C  C     0   0.539  -0.2148   0.9186   3.5946
 TND  O7B   O  O     0  -0.480  -0.6310   2.0395   3.8448
 TND  C6B   C  CR6   0  -0.015   1.1982   0.5193   3.8768
 TND  C5B   C  CR16  0  -0.436   1.8522  -0.4091   3.0762
 TND  C4B   C  CR6   0   0.439   3.1793  -0.7308   3.3512
 TND  O2M   O  O2    0  -0.470   3.7509  -1.6221   2.5242
 TND  C2M   C  CH3   0  -0.441   5.1072  -1.9714   2.7237
 TND  C3B   C  CR16  0  -0.529   3.8431  -0.1370   4.4239
 TND  C1B   C  CR16  0  -0.407   1.8496   1.1360   4.9352
 TND  C2B   C  CR6   0   0.440   3.1701   0.7956   5.2137
 TND  O1M   O  O2    0  -0.472   3.7306   1.4158   6.2659
 TND  C1M   C  CH3   0  -0.441   5.0738   1.1244   6.6003
 TND  O5'   O  OH1   0  -0.665  -6.2210   0.9143   1.2802
 TND  H5'1  H  HCH2  0   0.228  -5.6465   1.7305   3.1095
 TND  H5'2  H  HCH2  0   0.205  -4.4506   1.8523   1.8230
 TND  H4'   H  HCH1  0   0.270  -5.4217  -0.6869   3.2250
 TND  H3'   H  HCH1  0   0.259  -3.5217   1.0215   4.2335
 TND  HO3'  H  HOH1  0   0.461  -3.8602  -1.1191   5.0783
 TND  H2'   H  HCH1  0   0.298  -2.3549   1.2155   2.1542
 TND  HN2'  H  HNH1  0   0.410  -0.6335  -0.9787   2.9898
 TND  H1'   H  HCH1  0   0.272  -2.3113  -1.7921   1.7303
 TND  H8A   H  HCR5  0   0.296  -4.1490   0.5774  -0.5031
 TND  H6A   H  HNH1  0   0.400  -0.9129   0.8665  -3.9800
 TND  H2A   H  HCR6  0   0.249   1.7935  -1.7999  -0.3840
 TND  H1    H  HCH1  0   0.276   1.9002  -0.0152  -3.9916
 TND  H8    H  HCR6  0   0.248  -0.1447  -1.9783  -4.6510
 TND  H7    H  HCR6  0   0.252  -0.5460  -3.4307  -6.5841
 TND  H6    H  HCR6  0   0.251   0.2005  -2.7122  -8.8453
 TND  H21   H  HCH2  0   0.228   0.5650   2.4099  -5.2430
 TND  H22   H  HCH2  0   0.249   1.8011   2.3717  -3.9934
 TND  H5    H  HCR6  0   0.246   1.3468  -0.5494  -9.1177
 TND  H31   H  HCH2  0   0.245   2.8589   2.9037  -6.1622
 TND  H32   H  HCH2  0   0.228   3.3856   1.3105  -5.6567
 TND  H41   H  HCH2  0   0.245   1.2419   1.9997  -7.7105
 TND  H42   H  HCH2  0   0.250   2.7429   1.1624  -8.0091
 TND  H5B   H  HCR6  0   0.279   1.3671  -0.8592   2.2182
 TND  H2M1  H  HCH3  0   0.263   5.3603  -2.6814   1.9404
 TND  H2M2  H  HCH3  0   0.231   5.7674  -1.1045   2.6403
 TND  H2M3  H  HCH3  0   0.231   5.2681  -2.4480   3.6939
 TND  H3B   H  HCR6  0   0.308   4.8702  -0.3945   4.6390
 TND  H1B   H  HCR6  0   0.262   1.3401   1.8650   5.5516
 TND  H1M1  H  HCH3  0   0.264   5.3128   1.7323   7.4692
 TND  H1M2  H  HCH3  0   0.231   5.2112   0.0714   6.8588
 TND  H1M3  H  HCH3  0   0.231   5.7608   1.3844   5.7912
 TND  HO5'  H  HOH1  0   0.461  -6.5957   1.7459   0.9758

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
 TND  C5'  C4'   single    1.517  0.020  1.517
 TND  C5'  O5'   single    1.406  0.020  1.406
 TND  C5'  H5'1  single    0.970  0.020  1.090
 TND  C5'  H5'2  single    0.970  0.020  1.090
 TND  C4'  O4'   single    1.432  0.020  1.432
 TND  C4'  C3'   single    1.528  0.020  1.528
 TND  C4'  H4'   single    0.970  0.020  1.090
 TND  O4'  C1'   single    1.389  0.020  1.389
 TND  C3'  O3'   single    1.401  0.020  1.401
 TND  C3'  C2'   single    1.528  0.020  1.528
 TND  C3'  H3'   single    0.970  0.020  1.090
 TND  O3'  HO3'  single    0.850  0.020  0.980
 TND  C2'  N2'   single    1.430  0.020  1.430
 TND  C2'  C1'   single    1.536  0.020  1.536
 TND  C2'  H2'   single    0.970  0.020  1.090
 TND  N2'  C7B   single    1.345  0.020  1.345
 TND  N2'  HN2'  single    0.860  0.020  1.020
 TND  C1'  N9A   single    1.451  0.020  1.451
 TND  C1'  H1'   single    0.970  0.020  1.090
 TND  N9A  C8A   aromatic  1.368  0.020  1.368
 TND  N9A  C4A   aromatic  1.364  0.020  1.364
 TND  C8A  N7A   aromatic  1.302  0.020  1.302
 TND  C8A  H8A   single    0.930  0.020  1.080
 TND  N7A  C5A   aromatic  1.369  0.020  1.369
 TND  C5A  C6A   aromatic  1.410  0.020  1.410
 TND  C5A  C4A   aromatic  1.385  0.020  1.385
 TND  C6A  N6A   single    1.337  0.020  1.337
 TND  C6A  N1A   aromatic  1.336  0.020  1.336
 TND  N6A  C1    single    1.448  0.020  1.448
 TND  N6A  H6A   single    0.860  0.020  1.020
 TND  N1A  C2A   aromatic  1.331  0.020  1.331
 TND  C2A  N3A   aromatic  1.321  0.020  1.321
 TND  C2A  H2A   single    0.930  0.020  1.080
 TND  N3A  C4A   aromatic  1.334  0.020  1.334
 TND  C1   C9    single    1.521  0.020  1.521
 TND  C1   C2    single    1.525  0.020  1.525
 TND  C1   H1    single    0.970  0.020  1.090
 TND  C9   C8    aromatic  1.395  0.020  1.395
 TND  C9   C10   aromatic  1.397  0.020  1.397
 TND  C8   C7    aromatic  1.385  0.020  1.385
 TND  C8   H8    single    0.930  0.020  1.080
 TND  C7   C6    aromatic  1.390  0.020  1.390
 TND  C7   H7    single    0.930  0.020  1.080
 TND  C6   C5    aromatic  1.384  0.020  1.384
 TND  C6   H6    single    0.930  0.020  1.080
 TND  C2   C3    single    1.520  0.020  1.520
 TND  C2   H21   single    0.970  0.020  1.090
 TND  C2   H22   single    0.970  0.020  1.090
 TND  C10  C5    aromatic  1.396  0.020  1.396
 TND  C10  C4    single    1.507  0.020  1.507
 TND  C5   H5    single    0.930  0.020  1.080
 TND  C3   C4    single    1.521  0.020  1.521
 TND  C3   H31   single    0.970  0.020  1.090
 TND  C3   H32   single    0.970  0.020  1.090
 TND  C4   H41   single    0.970  0.020  1.090
 TND  C4   H42   single    0.970  0.020  1.090
 TND  C7B  O7B   double    1.222  0.020  1.222
 TND  C7B  C6B   single    1.495  0.020  1.495
 TND  C6B  C5B   aromatic  1.389  0.020  1.389
 TND  C6B  C1B   aromatic  1.387  0.020  1.387
 TND  C5B  C4B   aromatic  1.393  0.020  1.393
 TND  C5B  H5B   single    0.930  0.020  1.080
 TND  C4B  O2M   single    1.344  0.020  1.344
 TND  C4B  C3B   aromatic  1.394  0.020  1.394
 TND  O2M  C2M   single    1.415  0.020  1.415
 TND  C2M  H2M1  single    0.970  0.020  1.090
 TND  C2M  H2M2  single    0.970  0.020  1.090
 TND  C2M  H2M3  single    0.970  0.020  1.090
 TND  C3B  C2B   aromatic  1.395  0.020  1.395
 TND  C3B  H3B   single    0.930  0.020  1.080
 TND  C1B  C2B   aromatic  1.392  0.020  1.392
 TND  C1B  H1B   single    0.930  0.020  1.080
 TND  C2B  O1M   single    1.344  0.020  1.344
 TND  O1M  C1M   single    1.415  0.020  1.415
 TND  C1M  H1M1  single    0.970  0.020  1.090
 TND  C1M  H1M2  single    0.970  0.020  1.090
 TND  C1M  H1M3  single    0.970  0.020  1.090
 TND  O5'  HO5'  single    0.850  0.020  0.980

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
 TND  H5'2  C5'  H5'1  106.58  3.000
 TND  H5'2  C5'  O5'   111.40  3.000
 TND  H5'1  C5'  O5'   112.13  3.000
 TND  H5'2  C5'  C4'   110.56  3.000
 TND  H5'1  C5'  C4'   107.72  3.000
 TND  O5'   C5'  C4'   108.40  3.000
 TND  H4'   C4'  C3'   111.47  3.000
 TND  H4'   C4'  O4'   107.28  3.000
 TND  C3'   C4'  O4'   104.97  3.000
 TND  H4'   C4'  C5'   109.15  3.000
 TND  C3'   C4'  C5'   112.51  3.000
 TND  O4'   C4'  C5'   111.30  3.000
 TND  C1'   O4'  C4'   111.06  3.000
 TND  H3'   C3'  C2'   111.70  3.000
 TND  H3'   C3'  O3'   112.09  3.000
 TND  C2'   C3'  O3'   107.45  3.000
 TND  H3'   C3'  C4'   111.99  3.000
 TND  C2'   C3'  C4'   100.35  3.000
 TND  O3'   C3'  C4'   112.59  3.000
 TND  HO3'  O3'  C3'   108.84  3.000
 TND  H2'   C2'  C1'   109.13  3.000
 TND  H2'   C2'  N2'   108.50  3.000
 TND  C1'   C2'  N2'   111.60  3.000
 TND  H2'   C2'  C3'   108.55  3.000
 TND  C1'   C2'  C3'   101.86  3.000
 TND  N2'   C2'  C3'   116.88  3.000
 TND  HN2'  N2'  C7B   119.03  3.000
 TND  HN2'  N2'  C2'   118.34  3.000
 TND  C7B   N2'  C2'   122.54  3.000
 TND  H1'   C1'  N9A   106.51  3.000
 TND  H1'   C1'  C2'   111.20  3.000
 TND  N9A   C1'  C2'   112.52  3.000
 TND  H1'   C1'  O4'   110.67  3.000
 TND  N9A   C1'  O4'   109.51  3.000
 TND  C2'   C1'  O4'   106.48  3.000
 TND  C4A   N9A  C8A   106.46  3.000
 TND  C4A   N9A  C1'   125.67  3.000
 TND  C8A   N9A  C1'   127.75  3.000
 TND  H8A   C8A  N7A   125.19  3.000
 TND  H8A   C8A  N9A   121.72  3.000
 TND  N7A   C8A  N9A   113.07  3.000
 TND  C5A   N7A  C8A   104.51  3.000
 TND  C4A   C5A  C6A   116.36  3.000
 TND  C4A   C5A  N7A   110.85  3.000
 TND  C6A   C5A  N7A   132.79  3.000
 TND  N1A   C6A  N6A   120.75  3.000
 TND  N1A   C6A  C5A   117.73  3.000
 TND  N6A   C6A  C5A   121.52  3.000
 TND  H6A   N6A  C1    117.20  3.000
 TND  H6A   N6A  C6A   116.89  3.000
 TND  C1    N6A  C6A   125.92  3.000
 TND  C2A   N1A  C6A   119.37  3.000
 TND  H2A   C2A  N3A   116.12  3.000
 TND  H2A   C2A  N1A   115.45  3.000
 TND  N3A   C2A  N1A   128.43  3.000
 TND  C4A   N3A  C2A   111.64  3.000
 TND  N3A   C4A  C5A   126.47  3.000
 TND  N3A   C4A  N9A   128.43  3.000
 TND  C5A   C4A  N9A   105.10  3.000
 TND  H1    C1   C2    108.28  3.000
 TND  H1    C1   C9    107.78  3.000
 TND  C2    C1   C9    112.62  3.000
 TND  H1    C1   N6A   106.36  3.000
 TND  C2    C1   N6A   110.23  3.000
 TND  C9    C1   N6A   111.30  3.000
 TND  C10   C9   C8    119.23  3.000
 TND  C10   C9   C1    121.47  3.000
 TND  C8    C9   C1    119.27  3.000
 TND  H8    C8   C7    119.04  3.000
 TND  H8    C8   C9    119.65  3.000
 TND  C7    C8   C9    121.31  3.000
 TND  H7    C7   C6    120.48  3.000
 TND  H7    C7   C8    119.97  3.000
 TND  C6    C7   C8    119.55  3.000
 TND  H6    C6   C5    120.10  3.000
 TND  H6    C6   C7    120.43  3.000
 TND  C5    C6   C7    119.47  3.000
 TND  H22   C2   H21   106.98  3.000
 TND  H22   C2   C3    111.29  3.000
 TND  H21   C2   C3    109.47  3.000
 TND  H22   C2   C1    108.91  3.000
 TND  H21   C2   C1    109.71  3.000
 TND  C3    C2   C1    110.42  3.000
 TND  C4    C10  C5    119.22  3.000
 TND  C4    C10  C9    121.86  3.000
 TND  C5    C10  C9    118.92  3.000
 TND  H5    C5   C10   118.86  3.000
 TND  H5    C5   C6    119.62  3.000
 TND  C10   C5   C6    121.51  3.000
 TND  H32   C3   H31   106.62  3.000
 TND  H32   C3   C4    110.03  3.000
 TND  H31   C3   C4    110.01  3.000
 TND  H32   C3   C2    109.71  3.000
 TND  H31   C3   C2    110.42  3.000
 TND  C4    C3   C2    110.00  3.000
 TND  H42   C4   H41   105.77  3.000
 TND  H42   C4   C3    110.64  3.000
 TND  H41   C4   C3    109.25  3.000
 TND  H42   C4   C10   109.41  3.000
 TND  H41   C4   C10   108.82  3.000
 TND  C3    C4   C10   112.70  3.000
 TND  C6B   C7B  O7B   121.89  3.000
 TND  C6B   C7B  N2'   115.43  3.000
 TND  O7B   C7B  N2'   122.68  3.000
 TND  C1B   C6B  C5B   121.04  3.000
 TND  C1B   C6B  C7B   117.97  3.000
 TND  C5B   C6B  C7B   120.96  3.000
 TND  H5B   C5B  C4B   119.14  3.000
 TND  H5B   C5B  C6B   121.54  3.000
 TND  C4B   C5B  C6B   119.27  3.000
 TND  C3B   C4B  O2M   123.61  3.000
 TND  C3B   C4B  C5B   120.48  3.000
 TND  O2M   C4B  C5B   115.91  3.000
 TND  C2M   O2M  C4B   119.01  3.000
 TND  H2M3  C2M  H2M2  108.95  3.000
 TND  H2M3  C2M  H2M1  108.70  3.000
 TND  H2M2  C2M  H2M1  108.81  3.000
 TND  H2M3  C2M  O2M   111.96  3.000
 TND  H2M2  C2M  O2M   111.88  3.000
 TND  H2M1  C2M  O2M   106.43  3.000
 TND  H3B   C3B  C2B   120.34  3.000
 TND  H3B   C3B  C4B   120.29  3.000
 TND  C2B   C3B  C4B   119.38  3.000
 TND  H1B   C1B  C2B   119.83  3.000
 TND  H1B   C1B  C6B   120.86  3.000
 TND  C2B   C1B  C6B   119.30  3.000
 TND  O1M   C2B  C1B   116.07  3.000
 TND  O1M   C2B  C3B   123.41  3.000
 TND  C1B   C2B  C3B   120.52  3.000
 TND  C1M   O1M  C2B   119.08  3.000
 TND  H1M3  C1M  H1M2  108.99  3.000
 TND  H1M3  C1M  H1M1  108.70  3.000
 TND  H1M2  C1M  H1M1  108.79  3.000
 TND  H1M3  C1M  O1M   111.90  3.000
 TND  H1M2  C1M  O1M   111.95  3.000
 TND  H1M1  C1M  O1M   106.41  3.000
 TND  HO5'  O5'  C5'   108.10  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
 TND  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 TND  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 TND  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 TND  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 TND  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 TND  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 TND  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 TND  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 TND  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 TND  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 TND  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 TND  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 TND  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 TND  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 TND  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 TND  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 TND  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 TND  CONST_18  C6    C7   C8   C9      0.00   0.0  0
 TND  CONST_19  C6    C5   C10  C9      0.00   0.0  0
 TND  CONST_20  C5    C10  C9   C8      0.00   0.0  0
 TND  CONST_21  C5    C6   C7   C8      0.00   0.0  0
 TND  CONST_22  C10   C9   C8   C7      0.00   0.0  0
 TND  CONST_23  C10   C5   C6   C7      0.00   0.0  0
 TND  CONST_24  C3B   C4B  C5B  C6B     0.00   0.0  0
 TND  CONST_25  C3B   C2B  C1B  C6B     0.00   0.0  0
 TND  CONST_26  C2B   C1B  C6B  C5B     0.00   0.0  0
 TND  CONST_27  C2B   C3B  C4B  C5B     0.00   0.0  0
 TND  CONST_28  C1B   C6B  C5B  C4B     0.00   0.0  0
 TND  CONST_29  C1B   C2B  C3B  C4B     0.00   0.0  0
 TND  CONST_30  N7A   C8A  N9A  C1'   180.00   0.0  0
 TND  CONST_31  C5A   C4A  N9A  C1'   180.00   0.0  0
 TND  CONST_32  N3A   C4A  N9A  C1'     0.00   0.0  0
 TND  CONST_33  N6A   C6A  C5A  N7A     0.00   0.0  0
 TND  CONST_34  C4A   C5A  C6A  N6A   180.00   0.0  0
 TND  CONST_35  C2A   N1A  C6A  N6A   180.00   0.0  0
 TND  CONST_36  C4B   C5B  C6B  C7B   180.00   0.0  0
 TND  CONST_37  C2B   C1B  C6B  C7B   180.00   0.0  0
 TND  CONST_38  O2M   C4B  C5B  C6B   180.00   0.0  0
 TND  CONST_39  O1M   C2B  C1B  C6B   180.00   0.0  0
 TND  CONST_40  O1M   C2B  C3B  C4B   180.00   0.0  0
 TND  CONST_41  C2B   C3B  C4B  O2M   180.00   0.0  0
 TND  CONST_42  C1    N6A  C6A  C5A   180.00   0.0  0
 TND  CONST_43  C1    N6A  C6A  N1A     0.00   0.0  0
 TND  CONST_44  H8A   C8A  N9A  C1'     0.00   0.0  0
 TND  CONST_45  H2A   C2A  N1A  C6A   180.00   0.0  0
 TND  CONST_46  H8    C8   C9   C1      0.00   0.0  0
 TND  CONST_47  H7    C7   C8   C9    180.00   0.0  0
 TND  CONST_48  H5    C5   C10  C9    180.00   0.0  0
 TND  CONST_49  H6    C6   C7   C8    180.00   0.0  0
 TND  CONST_50  H1B   C1B  C6B  C5B   180.00   0.0  0
 TND  CONST_51  H3B   C3B  C4B  C5B   180.00   0.0  0
 TND  CONST_52  H5B   C5B  C4B  C3B   180.00   0.0  0
 TND  CONST_53  C6B   C7B  N2'  C2'   180.00   0.0  0
 TND  CONST_54  H6A   N6A  C6A  C5A     0.00   0.0  0
 TND  CONST_55  O7B   C7B  N2'  C2'     0.00   0.0  0
 TND  CONST_56  HN2'  N2'  C7B  C6B     0.00   0.0  0
 TND  Var_01    C4    C3   C2   C1     64.23  30.0  1
 TND  Var_02    C3    C4   C10  C9     18.32  30.0  1
 TND  Var_03    C10   C4   C3   C2    -48.73  30.0  1
 TND  Var_04    C5B   C6B  C7B  N2'    31.37  30.0  2
 TND  Var_05    C3B   C4B  O2M  C2M    -1.16  30.0  2
 TND  Var_06    H2M1  C2M  O2M  C4B  -178.97  30.0  3
 TND  Var_07    H1M1  C1M  O1M  C2B   179.92  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
 TND  chir_01  C4'  C5'  O4'  C3'  negativ
 TND  chir_02  C3'  O3'  C4'  C2'  positiv
 TND  chir_03  C2'  N2'  C3'  C1'  positiv
 TND  chir_04  C1'  O4'  N9A  C2'  negativ
 TND  chir_05  C1   N6A  C9   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
 TND  plan-1  C7B   0.020
 TND  plan-1  C6B   0.020
 TND  plan-1  C5B   0.020
 TND  plan-1  C4B   0.020
 TND  plan-1  O2M   0.020
 TND  plan-1  C3B   0.020
 TND  plan-1  C1B   0.020
 TND  plan-1  C2B   0.020
 TND  plan-1  O1M   0.020
 TND  plan-1  H5B   0.020
 TND  plan-1  H3B   0.020
 TND  plan-1  H1B   0.020
 TND  plan-2  C1    0.020
 TND  plan-2  C9    0.020
 TND  plan-2  C8    0.020
 TND  plan-2  C7    0.020
 TND  plan-2  C6    0.020
 TND  plan-2  C10   0.020
 TND  plan-2  C5    0.020
 TND  plan-2  C4    0.020
 TND  plan-2  H8    0.020
 TND  plan-2  H7    0.020
 TND  plan-2  H6    0.020
 TND  plan-2  H5    0.020
 TND  plan-3  C1'   0.020
 TND  plan-3  N9A   0.020
 TND  plan-3  C8A   0.020
 TND  plan-3  N7A   0.020
 TND  plan-3  C5A   0.020
 TND  plan-3  C6A   0.020
 TND  plan-3  N6A   0.020
 TND  plan-3  N1A   0.020
 TND  plan-3  C2A   0.020
 TND  plan-3  N3A   0.020
 TND  plan-3  C4A   0.020
 TND  plan-3  H8A   0.020
 TND  plan-3  H2A   0.020
 TND  plan-4  C2'   0.020
 TND  plan-4  N2'   0.020
 TND  plan-4  C7B   0.020
 TND  plan-4  O7B   0.020
 TND  plan-4  C6B   0.020
 TND  plan-4  HN2'  0.020
 TND  plan-5  C6A   0.020
 TND  plan-5  N6A   0.020
 TND  plan-5  C1    0.020
 TND  plan-5  H6A   0.020

