# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 19:10:01 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: (2S,5S)-2-amino-5-[3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-4-yl]-5-hydroxy-4-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)[C@@H](O)c1cc[n+](cc1C(N)=O)[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)C(O)=O
#
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
 NHO  NHO  '(2S,5S)-2-amino-5-[3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-4-yl]-5-hydroxy-4-oxo-pentanoic acid'  ligand  86  54  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NHO
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
 NHO  PA    P  P      0   1.344   0.2525  -0.2787  -4.1611
 NHO  O1A   O  OP    -1  -0.829  -0.8034   0.7782  -3.9267
 NHO  O2A   O  O      0  -0.736   0.3228  -0.9910  -5.4715
 NHO  O5'   O  O2     0  -0.659   1.7266   0.3513  -3.8506
 NHO  C5'   C  CH2    0  -0.175   1.9822   1.6986  -3.5494
 NHO  C4'   C  CH1    0  -0.082   1.3601   2.1767  -2.2351
 NHO  O4'   O  O2     0  -0.543   1.2676   1.1007  -1.3022
 NHO  C3'   C  CH1    0  -0.068   2.2324   3.2275  -1.5594
 NHO  O3'   O  OH1    0  -0.672   1.4289   4.0376  -0.7437
 NHO  C2'   C  CH1    0  -0.014   3.1529   2.3378  -0.7140
 NHO  O2'   O  OH1    0  -0.658   3.7245   2.9661   0.3946
 NHO  C1'   C  CH1    0   0.220   2.1749   1.2581  -0.2533
 NHO  N9A   N  NR5    0  -0.518   2.7801  -0.0138   0.0385
 NHO  C8A   C  CR15   0   0.109   3.3894  -0.8708  -0.8427
 NHO  N7A   N  N      0  -0.394   3.8478  -1.9441  -0.2756
 NHO  C5A   C  CR56   0  -0.055   3.5120  -1.8078   1.0451
 NHO  C6A   C  CR6    0   0.367   3.6594  -2.6511   2.1576
 NHO  N6A   N  NH2    0  -0.826   4.2686  -3.8411   2.0847
 NHO  N1A   N  N      0  -0.373   3.1733  -2.2348   3.3313
 NHO  C2A   C  CR16   0   0.009   2.5557  -1.0575   3.3927
 NHO  N3A   N  N      0  -0.395   2.3419  -0.1892   2.4194
 NHO  C4A   C  CR56   0   0.475   2.8382  -0.6178   1.2623
 NHO  OPP   O  O2     0  -0.762   0.1037  -1.3633  -2.9464
 NHO  PN    P  P      0   1.331   0.8719  -2.8243  -2.8557
 NHO  O1N   O  OP    -1  -0.972   2.2831  -2.6881  -3.3191
 NHO  O2N   O  O      0  -0.671  -0.0424  -3.8781  -3.3977
 NHO  O5B   O  O2     0  -0.526   0.9155  -2.9551  -1.2128
 NHO  C5B   C  CH2    0  -0.184  -0.0226  -3.7539  -0.5365
 NHO  C4B   C  CH1    0  -0.026   0.2509  -3.6728   0.9582
 NHO  O4B   O  O2     0  -0.442   0.1560  -2.3332   1.4698
 NHO  C3B   C  CH1    0  -0.074  -0.7802  -4.4342   1.7756
 NHO  O3B   O  OH1    0  -0.658  -0.2393  -4.7124   3.0350
 NHO  C2B   C  CH1    0  -0.049  -1.9095  -3.3939   1.8707
 NHO  O2B   O  OH1    0  -0.666  -2.7093  -3.4978   3.0104
 NHO  C1B   C  CH1    0   0.182  -1.1165  -2.0704   1.9003
 NHO  N1N   N  NR6    1  -0.431  -1.7655  -1.0668   0.9825
 NHO  C2N   C  CR16   0   0.054  -3.0305  -0.6983   1.2319
 NHO  C3N   C  CR6    0   0.022  -3.7200   0.1216   0.3652
 NHO  C7N   C  C      0   0.527  -5.1820   0.3530   0.6504
 NHO  O7N   O  O      0  -0.482  -6.0252  -0.1615  -0.0662
 NHO  N7N   N  NH2    0  -0.833  -5.4145   1.1108   1.7214
 NHO  C4N   C  CR6    0   0.133  -3.0665   0.6023  -0.7760
 NHO  C5N   C  CR16   0  -0.337  -1.7405   0.2501  -0.9536
 NHO  C6N   C  CR16   0   0.095  -1.1072  -0.5920  -0.0759
 NHO  O5R   O  OH1    0  -0.660  -3.3724   1.1460  -3.1002
 NHO  C5R   C  CH1    0  -0.188  -3.6517   1.5512  -1.8088
 NHO  C4R   C  C      0   0.378  -3.1216   2.9592  -1.4674
 NHO  O4R   O  O      0  -0.402  -2.3463   3.5126  -2.2086
 NHO  C3R   C  CH2    0  -0.510  -3.6067   3.5593  -0.1751
 NHO  C2R   C  CH1    0  -0.183  -2.4936   3.9737   0.8321
 NHO  N1R   N  NH2    0  -0.796  -1.3634   3.0790   0.9769
 NHO  C1R   C  C      0   0.429  -3.1702   4.1206   2.2162
 NHO  O1R   O  OC    -1  -0.753  -3.4393   5.2595   2.6147
 NHO  OR    O  O      0  -0.581  -3.4887   3.0413   2.7789
 NHO  H5'1  H  HCH2   0   0.258   3.0717   1.7827  -3.5016
 NHO  H5'2  H  HCH2   0   0.269   1.6520   2.3745  -4.3459
 NHO  H4'   H  HCH1   0   0.296   0.3531   2.5543  -2.4140
 NHO  H3'   H  HCH1   0   0.304   2.7977   3.8218  -2.2903
 NHO  H3    H  HOH1   0   0.439   1.9849   4.3985  -0.0416
 NHO  H2'   H  HCH1   0   0.249   3.9171   1.8908  -1.3620
 NHO  H2    H  HOH1   0   0.438   4.5278   3.4195   0.1172
 NHO  H1'   H  HCH1   0   0.275   1.6752   1.5770   0.6699
 NHO  H8A   H  HCR5   0   0.302   3.4218  -0.6687  -1.9026
 NHO  H6A1  H  HNH2   0   0.392   4.5591  -4.2160   1.1983
 NHO  H6A2  H  HNH2   0   0.374   4.2776  -4.4520   2.8835
 NHO  H2A   H  HCR6   0   0.233   2.1775  -0.7802   4.3712
 NHO  H5A1  H  HCH2   0   0.254   0.0600  -4.8071  -0.8254
 NHO  H5A2  H  HCH2   0   0.227  -1.0523  -3.4527  -0.7660
 NHO  H4B   H  HCH1   0   0.324   1.2679  -4.0128   1.1630
 NHO  H3B   H  HCH1   0   0.316  -1.1254  -5.3415   1.2635
 NHO  H4    H  HOH1   0   0.437  -0.9684  -4.8748   3.6456
 NHO  H2B   H  HCH1   0   0.287  -2.5124  -3.4466   0.9576
 NHO  H5    H  HOH1   0   0.463  -3.4376  -4.1015   2.8268
 NHO  H1B   H  HCH1   0   0.279  -1.1129  -1.6065   2.8896
 NHO  H2N   H  HCR6   0   0.304  -3.4886  -1.1057   2.1233
 NHO  H7N1  H  HNH2   0   0.387  -4.6798   1.7171   2.1113
 NHO  H7N2  H  HNH2   0   0.432  -6.3686   1.3281   1.9704
 NHO  H5N   H  HCR6   0   0.302  -1.1707   0.6181  -1.7907
 NHO  H6N   H  HCR6   0   0.377  -0.0846  -0.8998  -0.2191
 NHO  H5R   H  HCH1   0   0.339  -4.7394   1.5909  -1.7044
 NHO  H3R1  H  HCH2   0   0.292  -4.3076   2.8758   0.3005
 NHO  H3R2  H  HCH2   0   0.295  -4.1879   4.4505  -0.4328
 NHO  H2R   H  HCH1   0   0.245  -2.1014   4.9400   0.5135
 NHO  H1R1  H  HNH2   0   0.328  -1.6619   2.1760   1.3104
 NHO  H1R2  H  HNH2   0   0.351  -0.8447   2.9674   0.1171
 NHO  H1    H  HOH1   0   0.438  -2.4090   1.1010  -3.2954

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
 NHO  PA   O1A   deloc     1.512  0.020  1.512
 NHO  PA   O2A   deloc     1.493  0.020  1.493
 NHO  PA   O5'   single    1.633  0.020  1.633
 NHO  PA   OPP   single    1.635  0.020  1.635
 NHO  O5'  C5'   single    1.404  0.020  1.404
 NHO  C5'  C4'   single    1.531  0.020  1.531
 NHO  C5'  H5'1  single    0.970  0.020  1.090
 NHO  C5'  H5'2  single    0.970  0.020  1.090
 NHO  C4'  O4'   single    1.427  0.020  1.427
 NHO  C4'  C3'   single    1.524  0.020  1.524
 NHO  C4'  H4'   single    0.970  0.020  1.090
 NHO  O4'  C1'   single    1.396  0.020  1.396
 NHO  C3'  O3'   single    1.403  0.020  1.403
 NHO  C3'  C2'   single    1.534  0.020  1.534
 NHO  C3'  H3'   single    0.970  0.020  1.090
 NHO  O3'  H3    single    0.850  0.020  0.980
 NHO  C2'  O2'   single    1.397  0.020  1.397
 NHO  C2'  C1'   single    1.528  0.020  1.528
 NHO  C2'  H2'   single    0.970  0.020  1.090
 NHO  O2'  H2    single    0.850  0.020  0.980
 NHO  C1'  N9A   single    1.438  0.020  1.438
 NHO  C1'  H1'   single    0.970  0.020  1.090
 NHO  N9A  C8A   aromatic  1.372  0.020  1.372
 NHO  N9A  C4A   aromatic  1.366  0.020  1.366
 NHO  C8A  N7A   aromatic  1.298  0.020  1.298
 NHO  C8A  H8A   single    0.930  0.020  1.080
 NHO  N7A  C5A   aromatic  1.369  0.020  1.369
 NHO  C5A  C6A   aromatic  1.404  0.020  1.404
 NHO  C5A  C4A   aromatic  1.385  0.020  1.385
 NHO  C6A  N6A   single    1.339  0.020  1.339
 NHO  C6A  N1A   aromatic  1.337  0.020  1.337
 NHO  N6A  H6A1  single    0.860  0.020  1.020
 NHO  N6A  H6A2  single    0.860  0.020  1.020
 NHO  N1A  C2A   aromatic  1.331  0.020  1.331
 NHO  C2A  N3A   aromatic  1.322  0.020  1.322
 NHO  C2A  H2A   single    0.930  0.020  1.080
 NHO  N3A  C4A   aromatic  1.330  0.020  1.330
 NHO  OPP  PN    single    1.653  0.020  1.653
 NHO  PN   O1N   deloc     1.492  0.020  1.492
 NHO  PN   O2N   deloc     1.497  0.020  1.497
 NHO  PN   O5B   single    1.649  0.020  1.649
 NHO  O5B  C5B   single    1.406  0.020  1.406
 NHO  C5B  C4B   single    1.522  0.020  1.522
 NHO  C5B  H5A1  single    0.970  0.020  1.090
 NHO  C5B  H5A2  single    0.970  0.020  1.090
 NHO  C4B  O4B   single    1.437  0.020  1.437
 NHO  C4B  C3B   single    1.520  0.020  1.520
 NHO  C4B  H4B   single    0.970  0.020  1.090
 NHO  O4B  C1B   single    1.369  0.020  1.369
 NHO  C3B  O3B   single    1.399  0.020  1.399
 NHO  C3B  C2B   single    1.538  0.020  1.538
 NHO  C3B  H3B   single    0.970  0.020  1.090
 NHO  O3B  H4    single    0.850  0.020  0.980
 NHO  C2B  O2B   single    1.396  0.020  1.396
 NHO  C2B  C1B   single    1.543  0.020  1.543
 NHO  C2B  H2B   single    0.970  0.020  1.090
 NHO  O2B  H5    single    0.850  0.020  0.980
 NHO  C1B  N1N   single    1.507  0.020  1.507
 NHO  C1B  H1B   single    0.970  0.020  1.090
 NHO  N1N  C2N   aromatic  1.341  0.020  1.341
 NHO  N1N  C6N   aromatic  1.334  0.020  1.334
 NHO  C2N  C3N   aromatic  1.378  0.020  1.378
 NHO  C2N  H2N   single    0.930  0.020  1.080
 NHO  C3N  C7N   single    1.507  0.020  1.507
 NHO  C3N  C4N   aromatic  1.400  0.020  1.400
 NHO  C7N  O7N   double    1.220  0.020  1.220
 NHO  C7N  N7N   single    1.332  0.020  1.332
 NHO  N7N  H7N1  single    0.890  0.020  1.040
 NHO  N7N  H7N2  single    0.890  0.020  1.040
 NHO  C4N  C5N   aromatic  1.383  0.020  1.383
 NHO  C4N  C5R   single    1.520  0.020  1.520
 NHO  C5N  C6N   aromatic  1.371  0.020  1.371
 NHO  C5N  H5N   single    0.930  0.020  1.080
 NHO  C6N  H6N   single    0.930  0.020  1.080
 NHO  O5R  C5R   single    1.382  0.020  1.382
 NHO  O5R  H1    single    0.850  0.020  0.980
 NHO  C5R  C4R   single    1.543  0.020  1.543
 NHO  C5R  H5R   single    0.970  0.020  1.090
 NHO  C4R  O4R   double    1.207  0.020  1.207
 NHO  C4R  C3R   single    1.505  0.020  1.505
 NHO  C3R  C2R   single    1.557  0.020  1.557
 NHO  C3R  H3R1  single    0.970  0.020  1.090
 NHO  C3R  H3R2  single    0.970  0.020  1.090
 NHO  C2R  N1R   single    1.449  0.020  1.449
 NHO  C2R  C1R   single    1.548  0.020  1.548
 NHO  C2R  H2R   single    0.970  0.020  1.090
 NHO  N1R  H1R1  single    0.890  0.020  1.040
 NHO  N1R  H1R2  single    0.890  0.020  1.040
 NHO  C1R  O1R   deloc     1.236  0.020  1.236
 NHO  C1R  OR    deloc     1.258  0.020  1.258

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
 NHO  OPP   PA   O5'   101.35  3.000
 NHO  OPP   PA   O2A   109.86  3.000
 NHO  O5'   PA   O2A   107.96  3.000
 NHO  OPP   PA   O1A   106.55  3.000
 NHO  O5'   PA   O1A   109.35  3.000
 NHO  O2A   PA   O1A   120.15  3.000
 NHO  C5'   O5'  PA    125.12  3.000
 NHO  H5'2  C5'  H5'1  106.54  3.000
 NHO  H5'2  C5'  C4'   108.00  3.000
 NHO  H5'1  C5'  C4'   110.08  3.000
 NHO  H5'2  C5'  O5'   112.41  3.000
 NHO  H5'1  C5'  O5'   105.33  3.000
 NHO  C4'   C5'  O5'   114.20  3.000
 NHO  H4'   C4'  C3'   111.27  3.000
 NHO  H4'   C4'  O4'   107.97  3.000
 NHO  C3'   C4'  O4'   105.50  3.000
 NHO  H4'   C4'  C5'   110.04  3.000
 NHO  C3'   C4'  C5'   111.32  3.000
 NHO  O4'   C4'  C5'   110.62  3.000
 NHO  C1'   O4'  C4'   111.35  3.000
 NHO  H3'   C3'  C2'   111.82  3.000
 NHO  H3'   C3'  O3'   111.67  3.000
 NHO  C2'   C3'  O3'   110.99  3.000
 NHO  H3'   C3'  C4'   111.87  3.000
 NHO  C2'   C3'  C4'   100.83  3.000
 NHO  O3'   C3'  C4'   109.16  3.000
 NHO  H3    O3'  C3'   107.99  3.000
 NHO  H2'   C2'  C1'   109.63  3.000
 NHO  H2'   C2'  O2'   111.53  3.000
 NHO  C1'   C2'  O2'   109.91  3.000
 NHO  H2'   C2'  C3'   109.19  3.000
 NHO  C1'   C2'  C3'   101.07  3.000
 NHO  O2'   C2'  C3'   114.97  3.000
 NHO  H2    O2'  C2'   108.94  3.000
 NHO  H1'   C1'  N9A   106.14  3.000
 NHO  H1'   C1'  C2'   109.87  3.000
 NHO  N9A   C1'  C2'   114.63  3.000
 NHO  H1'   C1'  O4'   111.65  3.000
 NHO  N9A   C1'  O4'   109.04  3.000
 NHO  C2'   C1'  O4'   105.62  3.000
 NHO  C4A   N9A  C8A   106.28  3.000
 NHO  C4A   N9A  C1'   126.20  3.000
 NHO  C8A   N9A  C1'   127.51  3.000
 NHO  H8A   C8A  N7A   124.99  3.000
 NHO  H8A   C8A  N9A   121.80  3.000
 NHO  N7A   C8A  N9A   113.13  3.000
 NHO  C5A   N7A  C8A   104.63  3.000
 NHO  C4A   C5A  C6A   116.30  3.000
 NHO  C4A   C5A  N7A   110.86  3.000
 NHO  C6A   C5A  N7A   132.74  3.000
 NHO  N1A   C6A  N6A   119.34  3.000
 NHO  N1A   C6A  C5A   118.07  3.000
 NHO  N6A   C6A  C5A   122.59  3.000
 NHO  H6A2  N6A  H6A1  118.11  3.000
 NHO  H6A2  N6A  C6A   120.05  3.000
 NHO  H6A1  N6A  C6A   120.72  3.000
 NHO  C2A   N1A  C6A   118.99  3.000
 NHO  H2A   C2A  N3A   116.09  3.000
 NHO  H2A   C2A  N1A   115.44  3.000
 NHO  N3A   C2A  N1A   128.48  3.000
 NHO  C4A   N3A  C2A   111.63  3.000
 NHO  N3A   C4A  C5A   126.52  3.000
 NHO  N3A   C4A  N9A   128.39  3.000
 NHO  C5A   C4A  N9A   105.08  3.000
 NHO  PN    OPP  PA    125.78  3.000
 NHO  O5B   PN   O2N   108.74  3.000
 NHO  O5B   PN   O1N   106.97  3.000
 NHO  O2N   PN   O1N   121.98  3.000
 NHO  O5B   PN   OPP    97.88  3.000
 NHO  O2N   PN   OPP   108.57  3.000
 NHO  O1N   PN   OPP   109.99  3.000
 NHO  C5B   O5B  PN    120.46  3.000
 NHO  H5A2  C5B  H5A1  106.24  3.000
 NHO  H5A2  C5B  C4B   111.07  3.000
 NHO  H5A1  C5B  C4B   107.26  3.000
 NHO  H5A2  C5B  O5B   111.70  3.000
 NHO  H5A1  C5B  O5B   111.67  3.000
 NHO  C4B   C5B  O5B   108.81  3.000
 NHO  H4B   C4B  C3B   112.02  3.000
 NHO  H4B   C4B  O4B   106.56  3.000
 NHO  C3B   C4B  O4B   103.34  3.000
 NHO  H4B   C4B  C5B   109.58  3.000
 NHO  C3B   C4B  C5B   112.31  3.000
 NHO  O4B   C4B  C5B   112.80  3.000
 NHO  C1B   O4B  C4B   110.63  3.000
 NHO  H3B   C3B  C2B   110.91  3.000
 NHO  H3B   C3B  O3B   112.17  3.000
 NHO  C2B   C3B  O3B   111.27  3.000
 NHO  H3B   C3B  C4B   112.11  3.000
 NHO  C2B   C3B  C4B   101.10  3.000
 NHO  O3B   C3B  C4B   108.76  3.000
 NHO  H4    O3B  C3B   108.13  3.000
 NHO  H2B   C2B  C1B   109.88  3.000
 NHO  H2B   C2B  O2B   111.19  3.000
 NHO  C1B   C2B  O2B   110.03  3.000
 NHO  H2B   C2B  C3B   108.66  3.000
 NHO  C1B   C2B  C3B   101.77  3.000
 NHO  O2B   C2B  C3B   114.87  3.000
 NHO  H5    O2B  C2B   108.90  3.000
 NHO  H1B   C1B  N1N   105.67  3.000
 NHO  H1B   C1B  C2B   112.53  3.000
 NHO  N1N   C1B  C2B   109.77  3.000
 NHO  H1B   C1B  O4B   111.30  3.000
 NHO  N1N   C1B  O4B   109.67  3.000
 NHO  C2B   C1B  O4B   107.88  3.000
 NHO  C6N   N1N  C2N   121.02  3.000
 NHO  C6N   N1N  C1B   120.52  3.000
 NHO  C2N   N1N  C1B   118.42  3.000
 NHO  H2N   C2N  C3N   122.04  3.000
 NHO  H2N   C2N  N1N   116.70  3.000
 NHO  C3N   C2N  N1N   121.23  3.000
 NHO  C4N   C3N  C7N   123.65  3.000
 NHO  C4N   C3N  C2N   118.91  3.000
 NHO  C7N   C3N  C2N   117.23  3.000
 NHO  N7N   C7N  O7N   126.25  3.000
 NHO  N7N   C7N  C3N   114.12  3.000
 NHO  O7N   C7N  C3N   119.62  3.000
 NHO  H7N2  N7N  H7N1  117.03  3.000
 NHO  H7N2  N7N  C7N   119.04  3.000
 NHO  H7N1  N7N  C7N   121.00  3.000
 NHO  C5R   C4N  C5N   116.16  3.000
 NHO  C5R   C4N  C3N   126.05  3.000
 NHO  C5N   C4N  C3N   117.68  3.000
 NHO  H5N   C5N  C6N   117.57  3.000
 NHO  H5N   C5N  C4N   121.31  3.000
 NHO  C6N   C5N  C4N   121.12  3.000
 NHO  H6N   C6N  C5N   121.91  3.000
 NHO  H6N   C6N  N1N   118.17  3.000
 NHO  C5N   C6N  N1N   119.91  3.000
 NHO  H1    O5R  C5R   113.37  3.000
 NHO  H5R   C5R  C4R   106.71  3.000
 NHO  H5R   C5R  O5R   107.51  3.000
 NHO  C4R   C5R  O5R   113.89  3.000
 NHO  H5R   C5R  C4N   109.93  3.000
 NHO  C4R   C5R  C4N   106.69  3.000
 NHO  O5R   C5R  C4N   111.97  3.000
 NHO  C3R   C4R  O4R   123.47  3.000
 NHO  C3R   C4R  C5R   116.30  3.000
 NHO  O4R   C4R  C5R   120.22  3.000
 NHO  H3R2  C3R  H3R1  105.80  3.000
 NHO  H3R2  C3R  C2R   108.37  3.000
 NHO  H3R1  C3R  C2R   110.17  3.000
 NHO  H3R2  C3R  C4R   107.08  3.000
 NHO  H3R1  C3R  C4R   109.42  3.000
 NHO  C2R   C3R  C4R   115.53  3.000
 NHO  H2R   C2R  C1R   109.54  3.000
 NHO  H2R   C2R  N1R   107.21  3.000
 NHO  C1R   C2R  N1R   108.08  3.000
 NHO  H2R   C2R  C3R   107.69  3.000
 NHO  C1R   C2R  C3R   106.93  3.000
 NHO  N1R   C2R  C3R   117.25  3.000
 NHO  H1R2  N1R  H1R1  109.56  3.000
 NHO  H1R2  N1R  C2R   112.56  3.000
 NHO  H1R1  N1R  C2R   110.82  3.000
 NHO  OR    C1R  O1R   126.23  3.000
 NHO  OR    C1R  C2R   115.42  3.000
 NHO  O1R   C1R  C2R   118.09  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
 NHO  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NHO  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NHO  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NHO  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NHO  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NHO  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NHO  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NHO  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NHO  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NHO  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NHO  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NHO  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NHO  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NHO  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NHO  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NHO  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NHO  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NHO  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NHO  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NHO  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NHO  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NHO  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NHO  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NHO  CONST_24  N7A   C8A  N9A  C1'   180.00   0.0  0
 NHO  CONST_25  C5A   C4A  N9A  C1'   180.00   0.0  0
 NHO  CONST_26  N3A   C4A  N9A  C1'     0.00   0.0  0
 NHO  CONST_27  C3N   C2N  N1N  C1B   180.00   0.0  0
 NHO  CONST_28  C5N   C6N  N1N  C1B   180.00   0.0  0
 NHO  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 NHO  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 NHO  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 NHO  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NHO  CONST_33  C5R   C4N  C3N  C2N   180.00   0.0  0
 NHO  CONST_34  C5N   C4N  C3N  C7N   180.00   0.0  0
 NHO  CONST_35  C5R   C4N  C5N  C6N   180.00   0.0  0
 NHO  CONST_36  H8A   C8A  N9A  C1'     0.00   0.0  0
 NHO  CONST_37  H2A   C2A  N1A  C6A   180.00   0.0  0
 NHO  CONST_38  H2N   C2N  N1N  C1B     0.00   0.0  0
 NHO  CONST_39  H6N   C6N  N1N  C1B     0.00   0.0  0
 NHO  CONST_40  H5N   C5N  C6N  N1N   180.00   0.0  0
 NHO  CONST_41  H6A1  N6A  C6A  C5A     0.00   0.0  0
 NHO  CONST_42  H6A2  N6A  C6A  C5A   180.00   0.0  0
 NHO  CONST_44  H7N2  N7N  C7N  C3N   180.00   0.0  0
 NHO  Var_01    O7N   C7N  C3N  C2N  -107.94  30.0  2
 NHO  Var_02    C4'   C5'  O5'  PA     64.69  30.0  3
 NHO  Var_03    C4B   C5B  O5B  PN   -179.44  30.0  3
 NHO  Var_04    O1N   PN   OPP  PA     40.78  30.0  3
 NHO  Var_05    OPP   PA   O5'  C5'  -118.33  30.0  1
 NHO  Var_06    C2R   C3R  C4R  C5R   123.00  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
 NHO  chir_02  C4'  C5'  O4'  C3'  negativ
 NHO  chir_03  C3'  O3'  C4'  C2'  positiv
 NHO  chir_04  C2'  O2'  C3'  C1'  positiv
 NHO  chir_05  C1'  O4'  N9A  C2'  negativ
 NHO  chir_07  C4B  C5B  O4B  C3B  negativ
 NHO  chir_08  C3B  O3B  C4B  C2B  positiv
 NHO  chir_09  C2B  O2B  C3B  C1B  positiv
 NHO  chir_10  C1B  O4B  N1N  C2B  negativ
 NHO  chir_11  C5R  O5R  C4N  C4R  negativ
 NHO  chir_12  C2R  N1R  C3R  C1R  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
 NHO  plan-1  C6A   0.020
 NHO  plan-1  N6A   0.020
 NHO  plan-1  H6A1  0.020
 NHO  plan-1  H6A2  0.020
 NHO  plan-2  C1B   0.020
 NHO  plan-2  N1N   0.020
 NHO  plan-2  C2N   0.020
 NHO  plan-2  C3N   0.020
 NHO  plan-2  C7N   0.020
 NHO  plan-2  C4N   0.020
 NHO  plan-2  C5N   0.020
 NHO  plan-2  C6N   0.020
 NHO  plan-2  C5R   0.020
 NHO  plan-2  H2N   0.020
 NHO  plan-2  H5N   0.020
 NHO  plan-2  H6N   0.020
 NHO  plan-3  C1'   0.020
 NHO  plan-3  N9A   0.020
 NHO  plan-3  C8A   0.020
 NHO  plan-3  N7A   0.020
 NHO  plan-3  C5A   0.020
 NHO  plan-3  C6A   0.020
 NHO  plan-3  N6A   0.020
 NHO  plan-3  N1A   0.020
 NHO  plan-3  C2A   0.020
 NHO  plan-3  N3A   0.020
 NHO  plan-3  C4A   0.020
 NHO  plan-3  H8A   0.020
 NHO  plan-3  H2A   0.020
 NHO  plan-4  C3N   0.020
 NHO  plan-4  C7N   0.020
 NHO  plan-4  O7N   0.020
 NHO  plan-4  N7N   0.020
 NHO  plan-4  H7N1  0.020
 NHO  plan-4  H7N2  0.020
 NHO  plan-5  C5R   0.020
 NHO  plan-5  C4R   0.020
 NHO  plan-5  O4R   0.020
 NHO  plan-5  C3R   0.020
 NHO  plan-6  C2R   0.020
 NHO  plan-6  C1R   0.020
 NHO  plan-6  O1R   0.020
 NHO  plan-6  OR    0.020

