# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Oct  7 01:02:23 2022
#   Inital geometry file: a 248 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-methyl]-5,6-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H](O)C4=CCCN(C4)[C@@H]5O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]3O
#
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
 ADJ  ADJ  "NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIATE"  ligand  110  66  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ADJ
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
 ADJ  PB    P  P     0   1.492  18.3598  53.7094  36.1872
 ADJ  O1B   O  O     0  -0.665  18.9055  52.7650  35.2069
 ADJ  O2B   O  OH1   0  -0.730  19.0997  55.1140  36.1603
 ADJ  PA    P  P     0   1.479  16.0290  54.4872  34.6254
 ADJ  O1A   O  O     0  -0.671  15.8934  53.4325  33.6129
 ADJ  O2A   O  OH1   0  -0.711  14.6314  54.9968  35.1655
 ADJ  O3A   O  O2    0  -0.695  16.7808  54.0583  35.9980
 ADJ  O5'   O  O2    0  -0.593  16.8889  55.7642  34.2223
 ADJ  C5'   C  CH2   0  -0.186  17.1694  56.1303  32.8668
 ADJ  C4'   C  CH1   0  -0.009  15.9557  56.6755  32.1578
 ADJ  O4'   O  O2    0  -0.491  15.4273  57.7887  32.8650
 ADJ  C1'   C  CH1   0   0.182  14.9723  58.7706  31.9809
 ADJ  N9    N  NR5   0  -0.536  15.7563  59.9815  32.1750
 ADJ  C4    C  CR56  0   0.485  15.3884  61.2170  31.7307
 ADJ  N3    N  N     0  -0.458  14.2930  61.5488  31.0494
 ADJ  C2    C  CR16  0   0.040  14.2608  62.8436  30.7852
 ADJ  N1    N  N     0  -0.471  15.1524  63.7760  31.1095
 ADJ  C6    C  CR6   0   0.458  16.2476  63.4248  31.7934
 ADJ  N6    N  NH2   0  -0.816  17.1415  64.3592  32.1185
 ADJ  C5    C  CR56  0  -0.001  16.4023  62.0688  32.1379
 ADJ  N7    N  N     0  -0.449  17.3706  61.3787  32.8185
 ADJ  C8    C  CR15  0   0.101  16.9513  60.1468  32.8203
 ADJ  C2'   C  CH1   0  -0.050  15.1240  58.2084  30.5671
 ADJ  O2'   O  OH1   0  -0.657  13.9337  57.5443  30.2493
 ADJ  C3'   C  CH1   0  -0.031  16.2729  57.2116  30.7642
 ADJ  O3'   O  OH1   0  -0.650  16.2917  56.1721  29.8307
 ADJ  N1N   N  NT    0  -0.460  18.4831  55.3050  42.8528
 ADJ  C6N   C  CH2   0  -0.311  17.1733  54.6770  42.8775
 ADJ  C5N   C  CH2   0  -0.457  16.6600  54.6862  44.3054
 ADJ  C4N   C  C1    0  -0.316  16.8112  56.0425  44.9195
 ADJ  C3N   C  C     0  -0.034  17.5759  57.0068  44.3807
 ADJ  C2N   C  CH2   0  -0.299  18.3819  56.7259  43.1368
 ADJ  C7N   C  CH1   0   0.115  17.8180  58.3013  45.0227
 ADJ  O7N   O  OH1   0  -0.702  17.9118  59.3157  43.8973
 ADJ  O5R   O  O2    0  -0.562  18.3765  53.1406  37.6639
 ADJ  C5R   C  CH2   0  -0.247  18.0162  53.8949  38.8315
 ADJ  C4R   C  CR15  0   0.013  19.2428  54.5343  39.4690
 ADJ  O4R   O  O     0  -0.512  18.7673  55.3826  40.4985
 ADJ  C1R   C  CR15  0   0.195  19.3375  55.0178  41.7599
 ADJ  C2R   C  CR15  0  -0.024  19.7331  53.5494  41.5737
 ADJ  O2R   O  OH1   0  -0.653  20.6527  53.0764  42.5107
 ADJ  C3R   C  CR15  0  -0.047  20.2000  53.5307  40.1131
 ADJ  O3R   O  OH1   0  -0.670  21.5154  54.0197  39.9861
 ADJ  O1P   O  O     0  -0.748  15.4902  59.5613  43.7541
 ADJ  O2P   O  O2    0  -0.589  16.6866  58.7134  45.8271
 ADJ  O3P   O  OH1   0  -0.736  14.9233  60.3242  46.2196
 ADJ  O5S   O  O2    0  -0.583  14.1010  58.1496  45.4063
 ADJ  C5S   C  CH2   0  -0.205  13.7861  57.0300  44.5726
 ADJ  C4S   C  CH1   0   0.013  12.4317  57.1574  43.9157
 ADJ  O4S   O  O2    0  -0.489  11.3816  57.3341  44.8697
 ADJ  C1S   C  CH1   0   0.174  10.5378  58.3766  44.4856
 ADJ  N9X   N  NR5   0  -0.545  10.9371  59.5860  45.2223
 ADJ  C4X   C  CR56  0   0.504  10.7379  60.9037  44.8905
 ADJ  N3X   N  N     0  -0.461   9.9698  61.4174  43.9317
 ADJ  C2X   C  CR16  0   0.044  10.0221  62.7380  43.9099
 ADJ  N1X   N  N     0  -0.469  10.7217  63.5510  44.6950
 ADJ  C6X   C  CR6   0   0.469  11.4890  63.0254  45.6558
 ADJ  N6X   N  NH2   0  -0.816  12.1998  63.8328  46.4422
 ADJ  C5X   C  CR56  0   0.024  11.5064  61.6248  45.7885
 ADJ  N7X   N  N     0  -0.525  12.1434  60.7819  46.6655
 ADJ  C8X   C  CR15  0   0.137  11.7565  59.5877  46.3070
 ADJ  C2S   C  CH1   0  -0.075  10.7600  58.5474  42.9789
 ADJ  O2S   O  OH1   0  -0.665  10.1264  57.5054  42.2862
 ADJ  C3S   C  CH1   0  -0.021  12.2656  58.2959  42.8988
 ADJ  O3S   O  OH1   0  -0.651  12.7572  58.0024  41.6301
 ADJ  HOB   H  HOH1  0   0.505  18.6615  55.8773  36.5630
 ADJ  HOA   H  HOH1  0   0.505  14.6463  55.7331  35.7948
 ADJ  H5'1  H  HCH2  0   0.263  17.5553  55.2748  32.3091
 ADJ  H5'2  H  HCH2  0   0.267  17.9572  56.8806  32.9299
 ADJ  H4'   H  HCH1  0   0.255  15.1897  55.8929  32.0763
 ADJ  H1'   H  HCH1  0   0.282  13.9298  59.0273  32.1904
 ADJ  H2    H  HCR6  0   0.250  13.3971  63.1974  30.2322
 ADJ  HN61  H  HNH2  0   0.403  16.9909  65.3188  31.8585
 ADJ  HN62  H  HNH2  0   0.411  17.9683  64.1291  32.6411
 ADJ  H8    H  HCR5  0   0.300  17.4696  59.3234  33.2857
 ADJ  H2'   H  HCH1  0   0.263  15.3655  58.9919  29.8386
 ADJ  HO'2  H  HOH1  0   0.451  14.1386  56.8593  29.6007
 ADJ  H3'   H  HCH1  0   0.253  17.2252  57.7583  30.7843
 ADJ  HO'3  H  HOH1  0   0.469  16.7884  56.4545  29.0555
 ADJ  H6N   H  HCH2  0   0.241  17.2352  53.6516  42.5155
 ADJ  HC6N  H  HCH2  0   0.209  16.4593  55.2017  42.2249
 ADJ  H5N   H  HCH2  0   0.227  15.6073  54.3862  44.3150
 ADJ  HC5N  H  HCH2  0   0.226  17.1907  53.9287  44.8944
 ADJ  H4N   H  H     0   0.225  16.2891  56.2180  45.8536
 ADJ  H2N   H  HCH2  0   0.215  17.9386  57.2761  42.2920
 ADJ  HC2N  H  HCH2  0   0.245  19.3924  57.1244  43.2669
 ADJ  H7N   H  HCH1  0   0.522  18.4064  60.0976  44.1854
 ADJ  HON7  H  HOH1  0   0.511  16.9457  59.5740  43.5907
 ADJ  H5R1  H  HCH2  0   0.267  17.5434  53.1875  39.5139
 ADJ  H5R2  H  HCH2  0   0.266  17.2789  54.6668  38.5957
 ADJ  H4R   H  HCR5  0   0.244  19.7822  55.1244  38.7198
 ADJ  H1R   H  HCR5  0   0.225  20.2549  55.6059  41.9147
 ADJ  H2R   H  HCR5  0   0.251  18.8527  52.9063  41.6563
 ADJ  HOR2  H  HOH1  0   0.443  21.4296  53.6473  42.5034
 ADJ  H3R   H  HCR5  0   0.253  20.1055  52.5346  39.6668
 ADJ  HOR3  H  HOH1  0   0.456  22.1299  53.3119  40.2046
 ADJ  HOP   H  HOH1  0   0.504  13.9759  60.5379  46.3931
 ADJ  H5S1  H  HCH2  0   0.270  13.8127  56.1471  45.2117
 ADJ  H5S2  H  HCH2  0   0.257  14.5316  56.8849  43.7875
 ADJ  H4S   H  HCH1  0   0.257  12.2776  56.1985  43.4029
 ADJ  H1S   H  HCH1  0   0.294   9.5060  58.1276  44.7414
 ADJ  H2X   H  HCR6  0   0.254   9.4154  63.2261  43.1547
 ADJ  HX61  H  HNH2  0   0.405  12.1462  64.8302  46.3254
 ADJ  HX62  H  HNH2  0   0.413  12.7761  63.4692  47.1809
 ADJ  H8X   H  HCR5  0   0.312  12.0508  58.6807  46.8058
 ADJ  H2S   H  HCH1  0   0.286  10.4647  59.5294  42.6052
 ADJ  HOS2  H  HOH1  0   0.468   9.2157  57.7545  42.0998
 ADJ  H3S   H  HCH1  0   0.269  12.7914  59.1940  43.2329
 ADJ  HOS3  H  HOH1  0   0.447  12.1960  57.3235  41.2364
 ADJ  P1    P  P     0   1.476  15.2941  59.1813  45.2010

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
 ADJ  PB   O1B   double    1.466  0.020  1.466
 ADJ  PB   O2B   single    1.588  0.020  1.588
 ADJ  PB   O3A   single    1.628  0.020  1.628
 ADJ  PB   O5R   single    1.583  0.020  1.583
 ADJ  O2B  HOB   single    0.850  0.020  0.980
 ADJ  PA   O1A   double    1.468  0.020  1.468
 ADJ  PA   O2A   single    1.583  0.020  1.583
 ADJ  PA   O3A   single    1.623  0.020  1.623
 ADJ  PA   O5'   single    1.591  0.020  1.591
 ADJ  O2A  HOA   single    0.850  0.020  0.980
 ADJ  O5'  C5'   single    1.432  0.020  1.432
 ADJ  C5'  C4'   single    1.508  0.020  1.508
 ADJ  C5'  H5'1  single    0.970  0.020  1.090
 ADJ  C5'  H5'2  single    0.970  0.020  1.090
 ADJ  C4'  O4'   single    1.421  0.020  1.421
 ADJ  C4'  C3'   single    1.526  0.020  1.526
 ADJ  C4'  H4'   single    0.970  0.020  1.090
 ADJ  O4'  C1'   single    1.397  0.020  1.397
 ADJ  C1'  N9    single    1.456  0.020  1.456
 ADJ  C1'  C2'   single    1.529  0.020  1.529
 ADJ  C1'  H1'   single    0.970  0.020  1.090
 ADJ  N9   C4    aromatic  1.363  0.020  1.363
 ADJ  N9   C8    aromatic  1.368  0.020  1.368
 ADJ  C4   N3    aromatic  1.332  0.020  1.332
 ADJ  C4   C5    aromatic  1.385  0.020  1.385
 ADJ  N3   C2    aromatic  1.322  0.020  1.322
 ADJ  C2   N1    aromatic  1.330  0.020  1.330
 ADJ  C2   H2    single    0.930  0.020  1.080
 ADJ  N1   C6    aromatic  1.338  0.020  1.338
 ADJ  C6   N6    single    1.333  0.020  1.333
 ADJ  C6   C5    aromatic  1.408  0.020  1.408
 ADJ  N6   HN61  single    0.860  0.020  1.020
 ADJ  N6   HN62  single    0.860  0.020  1.020
 ADJ  C5   N7    aromatic  1.370  0.020  1.370
 ADJ  N7   C8    aromatic  1.301  0.020  1.301
 ADJ  C8   H8    single    0.930  0.020  1.080
 ADJ  C2'  O2'   single    1.400  0.020  1.400
 ADJ  C2'  C3'   single    1.534  0.020  1.534
 ADJ  C2'  H2'   single    0.970  0.020  1.090
 ADJ  O2'  HO'2  single    0.850  0.020  0.980
 ADJ  C3'  O3'   single    1.397  0.020  1.397
 ADJ  C3'  H3'   single    0.970  0.020  1.090
 ADJ  O3'  HO'3  single    0.850  0.020  0.980
 ADJ  N1N  C6N   single    1.453  0.020  1.453
 ADJ  N1N  C2N   single    1.452  0.020  1.452
 ADJ  N1N  C1R   single    1.417  0.020  1.417
 ADJ  C6N  C5N   single    1.517  0.020  1.517
 ADJ  C6N  H6N   single    0.970  0.020  1.090
 ADJ  C6N  HC6N  single    0.970  0.020  1.090
 ADJ  C5N  C4N   single    1.497  0.020  1.497
 ADJ  C5N  H5N   single    0.970  0.020  1.090
 ADJ  C5N  HC5N  single    0.970  0.020  1.090
 ADJ  C4N  C3N   double    1.343  0.020  1.343
 ADJ  C4N  H4N   single    0.930  0.020  1.080
 ADJ  C3N  C2N   single    1.509  0.020  1.509
 ADJ  C3N  C7N   single    1.465  0.020  1.465
 ADJ  C2N  H2N   single    0.970  0.020  1.090
 ADJ  C2N  HC2N  single    0.970  0.020  1.090
 ADJ  C7N  O7N   single    1.518  0.020  1.518
 ADJ  C7N  O2P   single    1.448  0.020  1.448
 ADJ  C7N  H7N   single    0.970  0.020  1.090
 ADJ  O7N  HON7  single    0.850  0.020  0.980
 ADJ  O5R  C5R   single    1.436  0.020  1.436
 ADJ  C5R  C4R   single    1.523  0.020  1.523
 ADJ  C5R  H5R1  single    0.970  0.020  1.090
 ADJ  C5R  H5R2  single    0.970  0.020  1.090
 ADJ  C4R  O4R   single    1.416  0.020  1.416
 ADJ  C4R  C3R   single    1.529  0.020  1.529
 ADJ  C4R  H4R   single    0.970  0.020  1.090
 ADJ  O4R  C1R   single    1.432  0.020  1.432
 ADJ  C1R  C2R   single    1.532  0.020  1.532
 ADJ  C1R  H1R   single    0.970  0.020  1.090
 ADJ  C2R  O2R   single    1.395  0.020  1.395
 ADJ  C2R  C3R   single    1.534  0.020  1.534
 ADJ  C2R  H2R   single    0.970  0.020  1.090
 ADJ  O2R  HOR2  single    0.850  0.020  0.980
 ADJ  C3R  O3R   single    1.409  0.020  1.409
 ADJ  C3R  H3R   single    0.970  0.020  1.090
 ADJ  O3R  HOR3  single    0.850  0.020  0.980
 ADJ  P1   O1P   double    1.509  0.020  1.509
 ADJ  P1   O2P   single    1.597  0.020  1.597
 ADJ  P1   O3P   single    1.575  0.020  1.575
 ADJ  P1   O5S   single    1.591  0.020  1.591
 ADJ  O3P  HOP   single    0.850  0.020  0.980
 ADJ  O5S  C5S   single    1.431  0.020  1.431
 ADJ  C5S  C4S   single    1.511  0.020  1.511
 ADJ  C5S  H5S1  single    0.970  0.020  1.090
 ADJ  C5S  H5S2  single    0.970  0.020  1.090
 ADJ  C4S  O4S   single    1.430  0.020  1.430
 ADJ  C4S  C3S   single    1.535  0.020  1.535
 ADJ  C4S  H4S   single    0.970  0.020  1.090
 ADJ  O4S  C1S   single    1.395  0.020  1.395
 ADJ  C1S  N9X   single    1.471  0.020  1.471
 ADJ  C1S  C2S   single    1.532  0.020  1.532
 ADJ  C1S  H1S   single    0.970  0.020  1.090
 ADJ  N9X  C4X   aromatic  1.373  0.020  1.373
 ADJ  N9X  C8X   aromatic  1.359  0.020  1.359
 ADJ  C4X  N3X   aromatic  1.332  0.020  1.332
 ADJ  C4X  C5X   aromatic  1.385  0.020  1.385
 ADJ  N3X  C2X   aromatic  1.322  0.020  1.322
 ADJ  C2X  N1X   aromatic  1.329  0.020  1.329
 ADJ  C2X  H2X   single    0.930  0.020  1.080
 ADJ  N1X  C6X   aromatic  1.337  0.020  1.337
 ADJ  C6X  N6X   single    1.333  0.020  1.333
 ADJ  C6X  C5X   aromatic  1.407  0.020  1.407
 ADJ  N6X  HX61  single    0.860  0.020  1.020
 ADJ  N6X  HX62  single    0.860  0.020  1.020
 ADJ  C5X  N7X   aromatic  1.373  0.020  1.373
 ADJ  N7X  C8X   aromatic  1.305  0.020  1.305
 ADJ  C8X  H8X   single    0.930  0.020  1.080
 ADJ  C2S  O2S   single    1.403  0.020  1.403
 ADJ  C2S  C3S   single    1.529  0.020  1.529
 ADJ  C2S  H2S   single    0.970  0.020  1.090
 ADJ  O2S  HOS2  single    0.850  0.020  0.980
 ADJ  C3S  O3S   single    1.392  0.020  1.392
 ADJ  C3S  H3S   single    0.970  0.020  1.090
 ADJ  O3S  HOS3  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
 ADJ  O5R   PB   O3A   101.28  3.000
 ADJ  O5R   PB   O2B   109.20  3.000
 ADJ  O3A   PB   O2B   105.09  3.000
 ADJ  O5R   PB   O1B   112.86  3.000
 ADJ  O3A   PB   O1B   114.91  3.000
 ADJ  O2B   PB   O1B   112.64  3.000
 ADJ  HOB   O2B  PB    118.66  3.000
 ADJ  O5'   PA   O3A   100.14  3.000
 ADJ  O5'   PA   O2A   107.77  3.000
 ADJ  O3A   PA   O2A   101.87  3.000
 ADJ  O5'   PA   O1A   116.85  3.000
 ADJ  O3A   PA   O1A   115.87  3.000
 ADJ  O2A   PA   O1A   112.65  3.000
 ADJ  HOA   O2A  PA    116.93  3.000
 ADJ  PA    O3A  PB    127.18  3.000
 ADJ  C5'   O5'  PA    123.42  3.000
 ADJ  H5'2  C5'  H5'1  108.27  3.000
 ADJ  H5'2  C5'  C4'   111.11  3.000
 ADJ  H5'1  C5'  C4'   109.13  3.000
 ADJ  H5'2  C5'  O5'   105.23  3.000
 ADJ  H5'1  C5'  O5'   110.64  3.000
 ADJ  C4'   C5'  O5'   112.33  3.000
 ADJ  H4'   C4'  C3'   109.11  3.000
 ADJ  H4'   C4'  O4'   109.63  3.000
 ADJ  C3'   C4'  O4'   104.86  3.000
 ADJ  H4'   C4'  C5'   109.80  3.000
 ADJ  C3'   C4'  C5'   112.90  3.000
 ADJ  O4'   C4'  C5'   110.41  3.000
 ADJ  C1'   O4'  C4'   110.90  3.000
 ADJ  H1'   C1'  C2'   110.97  3.000
 ADJ  H1'   C1'  N9    107.01  3.000
 ADJ  C2'   C1'  N9    112.07  3.000
 ADJ  H1'   C1'  O4'   110.74  3.000
 ADJ  C2'   C1'  O4'   107.11  3.000
 ADJ  N9    C1'  O4'   108.96  3.000
 ADJ  C8    N9   C4    106.26  3.000
 ADJ  C8    N9   C1'   129.33  3.000
 ADJ  C4    N9   C1'   124.41  3.000
 ADJ  C5    C4   N3    126.80  3.000
 ADJ  C5    C4   N9    105.30  3.000
 ADJ  N3    C4   N9    127.90  3.000
 ADJ  C2    N3   C4    111.49  3.000
 ADJ  H2    C2   N1    115.42  3.000
 ADJ  H2    C2   N3    116.15  3.000
 ADJ  N1    C2   N3    128.43  3.000
 ADJ  C6    N1   C2    119.29  3.000
 ADJ  C5    C6   N6    122.80  3.000
 ADJ  C5    C6   N1    117.90  3.000
 ADJ  N6    C6   N1    119.30  3.000
 ADJ  HN62  N6   HN61  118.44  3.000
 ADJ  HN62  N6   C6    121.20  3.000
 ADJ  HN61  N6   C6    120.35  3.000
 ADJ  N7    C5   C6    133.19  3.000
 ADJ  N7    C5   C4    110.71  3.000
 ADJ  C6    C5   C4    116.10  3.000
 ADJ  C8    N7   C5    104.46  3.000
 ADJ  H8    C8   N7    124.64  3.000
 ADJ  H8    C8   N9    122.08  3.000
 ADJ  N7    C8   N9    113.27  3.000
 ADJ  H2'   C2'  C3'   112.63  3.000
 ADJ  H2'   C2'  O2'   112.05  3.000
 ADJ  C3'   C2'  O2'   110.97  3.000
 ADJ  H2'   C2'  C1'   111.92  3.000
 ADJ  C3'   C2'  C1'   101.21  3.000
 ADJ  O2'   C2'  C1'   107.46  3.000
 ADJ  HO'2  O2'  C2'   107.98  3.000
 ADJ  H3'   C3'  O3'   111.77  3.000
 ADJ  H3'   C3'  C2'   109.17  3.000
 ADJ  O3'   C3'  C2'   114.06  3.000
 ADJ  H3'   C3'  C4'   109.77  3.000
 ADJ  O3'   C3'  C4'   110.58  3.000
 ADJ  C2'   C3'  C4'   100.95  3.000
 ADJ  HO'3  O3'  C3'   109.07  3.000
 ADJ  C1R   N1N  C2N   113.03  3.000
 ADJ  C1R   N1N  C6N   117.98  3.000
 ADJ  C2N   N1N  C6N   110.90  3.000
 ADJ  HC6N  C6N  H6N   106.77  3.000
 ADJ  HC6N  C6N  C5N   109.62  3.000
 ADJ  H6N   C6N  C5N   109.74  3.000
 ADJ  HC6N  C6N  N1N   111.64  3.000
 ADJ  H6N   C6N  N1N   110.49  3.000
 ADJ  C5N   C6N  N1N   108.56  3.000
 ADJ  HC5N  C5N  H5N   105.75  3.000
 ADJ  HC5N  C5N  C4N   110.90  3.000
 ADJ  H5N   C5N  C4N   109.99  3.000
 ADJ  HC5N  C5N  C6N   109.73  3.000
 ADJ  H5N   C5N  C6N   109.38  3.000
 ADJ  C4N   C5N  C6N   110.94  3.000
 ADJ  H4N   C4N  C3N   120.22  3.000
 ADJ  H4N   C4N  C5N   116.84  3.000
 ADJ  C3N   C4N  C5N   122.92  3.000
 ADJ  C7N   C3N  C2N   115.95  3.000
 ADJ  C7N   C3N  C4N   123.54  3.000
 ADJ  C2N   C3N  C4N   120.07  3.000
 ADJ  HC2N  C2N  H2N   106.32  3.000
 ADJ  HC2N  C2N  C3N   109.13  3.000
 ADJ  H2N   C2N  C3N   108.93  3.000
 ADJ  HC2N  C2N  N1N   108.37  3.000
 ADJ  H2N   C2N  N1N   111.52  3.000
 ADJ  C3N   C2N  N1N   112.37  3.000
 ADJ  H7N   C7N  O2P   101.54  3.000
 ADJ  H7N   C7N  O7N    26.04  3.000
 ADJ  O2P   C7N  O7N   105.66  3.000
 ADJ  H7N   C7N  C3N   129.59  3.000
 ADJ  O2P   C7N  C3N   111.45  3.000
 ADJ  O7N   C7N  C3N   106.01  3.000
 ADJ  HON7  O7N  C7N   108.98  3.000
 ADJ  C5R   O5R  PB    124.56  3.000
 ADJ  H5R2  C5R  H5R1  107.49  3.000
 ADJ  H5R2  C5R  C4R   109.69  3.000
 ADJ  H5R1  C5R  C4R   111.07  3.000
 ADJ  H5R2  C5R  O5R   111.39  3.000
 ADJ  H5R1  C5R  O5R   106.07  3.000
 ADJ  C4R   C5R  O5R   111.03  3.000
 ADJ  H4R   C4R  C3R   109.47  3.000
 ADJ  H4R   C4R  O4R   109.87  3.000
 ADJ  C3R   C4R  O4R   107.28  3.000
 ADJ  H4R   C4R  C5R   109.66  3.000
 ADJ  C3R   C4R  C5R   113.88  3.000
 ADJ  O4R   C4R  C5R   106.58  3.000
 ADJ  C1R   O4R  C4R   110.75  3.000
 ADJ  H1R   C1R  C2R   108.30  3.000
 ADJ  H1R   C1R  O4R   108.65  3.000
 ADJ  C2R   C1R  O4R   103.88  3.000
 ADJ  H1R   C1R  N1N   106.61  3.000
 ADJ  C2R   C1R  N1N   116.34  3.000
 ADJ  O4R   C1R  N1N   112.82  3.000
 ADJ  H2R   C2R  C3R   108.06  3.000
 ADJ  H2R   C2R  O2R   106.29  3.000
 ADJ  C3R   C2R  O2R   115.77  3.000
 ADJ  H2R   C2R  C1R   110.28  3.000
 ADJ  C3R   C2R  C1R   101.89  3.000
 ADJ  O2R   C2R  C1R   114.42  3.000
 ADJ  HOR2  O2R  C2R   108.98  3.000
 ADJ  H3R   C3R  O3R   111.06  3.000
 ADJ  H3R   C3R  C2R   111.89  3.000
 ADJ  O3R   C3R  C2R   111.46  3.000
 ADJ  H3R   C3R  C4R   111.79  3.000
 ADJ  O3R   C3R  C4R   108.58  3.000
 ADJ  C2R   C3R  C4R   101.69  3.000
 ADJ  HOR3  O3R  C3R   108.68  3.000
 ADJ  P1    O2P  C7N   123.16  3.000
 ADJ  HOP   O3P  P1    119.80  3.000
 ADJ  C5S   O5S  P1    126.68  3.000
 ADJ  H5S2  C5S  H5S1  107.28  3.000
 ADJ  H5S2  C5S  C4S   108.09  3.000
 ADJ  H5S1  C5S  C4S   110.19  3.000
 ADJ  H5S2  C5S  O5S   111.87  3.000
 ADJ  H5S1  C5S  O5S   106.66  3.000
 ADJ  C4S   C5S  O5S   112.62  3.000
 ADJ  H4S   C4S  C3S   108.84  3.000
 ADJ  H4S   C4S  O4S   108.45  3.000
 ADJ  C3S   C4S  O4S   105.71  3.000
 ADJ  H4S   C4S  C5S   104.79  3.000
 ADJ  C3S   C4S  C5S   116.58  3.000
 ADJ  O4S   C4S  C5S   112.26  3.000
 ADJ  C1S   O4S  C4S   110.66  3.000
 ADJ  H1S   C1S  C2S   113.13  3.000
 ADJ  H1S   C1S  N9X   109.06  3.000
 ADJ  C2S   C1S  N9X   111.18  3.000
 ADJ  H1S   C1S  O4S   109.67  3.000
 ADJ  C2S   C1S  O4S   105.44  3.000
 ADJ  N9X   C1S  O4S   108.19  3.000
 ADJ  C8X   N9X  C4X   106.20  3.000
 ADJ  C8X   N9X  C1S   124.34  3.000
 ADJ  C4X   N9X  C1S   128.93  3.000
 ADJ  C5X   C4X  N3X   125.89  3.000
 ADJ  C5X   C4X  N9X   105.22  3.000
 ADJ  N3X   C4X  N9X   128.89  3.000
 ADJ  C2X   N3X  C4X   111.99  3.000
 ADJ  H2X   C2X  N1X   115.50  3.000
 ADJ  H2X   C2X  N3X   116.03  3.000
 ADJ  N1X   C2X  N3X   128.47  3.000
 ADJ  C6X   N1X  C2X   119.08  3.000
 ADJ  C5X   C6X  N6X   122.75  3.000
 ADJ  C5X   C6X  N1X   117.79  3.000
 ADJ  N6X   C6X  N1X   119.47  3.000
 ADJ  HX62  N6X  HX61  118.34  3.000
 ADJ  HX62  N6X  C6X   121.36  3.000
 ADJ  HX61  N6X  C6X   120.27  3.000
 ADJ  N7X   C5X  C6X   132.62  3.000
 ADJ  N7X   C5X  C4X   110.61  3.000
 ADJ  C6X   C5X  C4X   116.77  3.000
 ADJ  C8X   N7X  C5X   104.40  3.000
 ADJ  H8X   C8X  N7X   124.24  3.000
 ADJ  H8X   C8X  N9X   122.25  3.000
 ADJ  N7X   C8X  N9X   113.51  3.000
 ADJ  H2S   C2S  C3S   113.37  3.000
 ADJ  H2S   C2S  O2S   112.15  3.000
 ADJ  C3S   C2S  O2S   107.27  3.000
 ADJ  H2S   C2S  C1S   113.44  3.000
 ADJ  C3S   C2S  C1S   100.14  3.000
 ADJ  O2S   C2S  C1S   109.71  3.000
 ADJ  HOS2  O2S  C2S   109.33  3.000
 ADJ  H3S   C3S  O3S   106.37  3.000
 ADJ  H3S   C3S  C2S   108.82  3.000
 ADJ  O3S   C3S  C2S   115.49  3.000
 ADJ  H3S   C3S  C4S   110.78  3.000
 ADJ  O3S   C3S  C4S   114.15  3.000
 ADJ  C2S   C3S  C4S   101.18  3.000
 ADJ  HOS3  O3S  C3S   108.35  3.000
 ADJ  O5S   P1   O3P   102.15  3.000
 ADJ  O5S   P1   O2P   114.42  3.000
 ADJ  O3P   P1   O2P    99.46  3.000
 ADJ  O5S   P1   O1P   112.62  3.000
 ADJ  O3P   P1   O1P   117.90  3.000
 ADJ  O2P   P1   O1P   109.66  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
 ADJ  CONST_01  C2    N3   C4   N9    180.00   0.0  0
 ADJ  CONST_02  C6    C5   C4   N9    180.00   0.0  0
 ADJ  CONST_03  N7    C5   C4   N9      0.00   0.0  0
 ADJ  CONST_04  C5    N7   C8   N9      0.00   0.0  0
 ADJ  CONST_05  N7    C8   N9   C4      0.00   0.0  0
 ADJ  CONST_06  N1    C2   N3   C4      0.00   0.0  0
 ADJ  CONST_07  N1    C6   C5   C4      0.00   0.0  0
 ADJ  CONST_08  C8    N7   C5   C4      0.00   0.0  0
 ADJ  CONST_09  C8    N9   C4   N3    180.00   0.0  0
 ADJ  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 ADJ  CONST_11  N7    C5   C4   N3    180.00   0.0  0
 ADJ  CONST_12  C6    N1   C2   N3      0.00   0.0  0
 ADJ  CONST_13  C5    C4   N3   C2      0.00   0.0  0
 ADJ  CONST_14  C5    C6   N1   C2      0.00   0.0  0
 ADJ  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 ADJ  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 ADJ  CONST_17  C8    N9   C4   C5      0.00   0.0  0
 ADJ  CONST_18  C2X   N3X  C4X  N9X   180.00   0.0  0
 ADJ  CONST_19  C6X   C5X  C4X  N9X   180.00   0.0  0
 ADJ  CONST_20  N7X   C5X  C4X  N9X     0.00   0.0  0
 ADJ  CONST_21  C5X   N7X  C8X  N9X     0.00   0.0  0
 ADJ  CONST_22  N7X   C8X  N9X  C4X     0.00   0.0  0
 ADJ  CONST_23  N1X   C2X  N3X  C4X     0.00   0.0  0
 ADJ  CONST_24  N1X   C6X  C5X  C4X     0.00   0.0  0
 ADJ  CONST_25  C8X   N7X  C5X  C4X     0.00   0.0  0
 ADJ  CONST_26  C8X   N9X  C4X  N3X   180.00   0.0  0
 ADJ  CONST_27  C6X   C5X  C4X  N3X     0.00   0.0  0
 ADJ  CONST_28  N7X   C5X  C4X  N3X   180.00   0.0  0
 ADJ  CONST_29  C6X   N1X  C2X  N3X     0.00   0.0  0
 ADJ  CONST_30  C5X   C4X  N3X  C2X     0.00   0.0  0
 ADJ  CONST_31  C5X   C6X  N1X  C2X     0.00   0.0  0
 ADJ  CONST_32  N7X   C5X  C6X  N1X   180.00   0.0  0
 ADJ  CONST_33  C8X   N7X  C5X  C6X   180.00   0.0  0
 ADJ  CONST_34  C8X   N9X  C4X  C5X     0.00   0.0  0
 ADJ  CONST_35  N3    C4   N9   C1'     0.00   0.0  0
 ADJ  CONST_36  C5    C4   N9   C1'   180.00   0.0  0
 ADJ  CONST_37  N7    C8   N9   C1'   180.00   0.0  0
 ADJ  CONST_38  N3X   C4X  N9X  C1S     0.00   0.0  0
 ADJ  CONST_39  C5X   C4X  N9X  C1S   180.00   0.0  0
 ADJ  CONST_40  N7X   C8X  N9X  C1S   180.00   0.0  0
 ADJ  CONST_41  N6    C6   C5   C4    180.00   0.0  0
 ADJ  CONST_42  N6    C6   N1   C2    180.00   0.0  0
 ADJ  CONST_43  N7    C5   C6   N6      0.00   0.0  0
 ADJ  CONST_44  N6X   C6X  C5X  C4X   180.00   0.0  0
 ADJ  CONST_45  N6X   C6X  N1X  C2X   180.00   0.0  0
 ADJ  CONST_46  N7X   C5X  C6X  N6X     0.00   0.0  0
 ADJ  CONST_47  H8    C8   N9   C1'     0.00   0.0  0
 ADJ  CONST_48  H8    C8   N9   C4    180.00   0.0  0
 ADJ  CONST_49  H2    C2   N3   C4    180.00   0.0  0
 ADJ  CONST_50  H2    C2   N1   C6    180.00   0.0  0
 ADJ  CONST_51  H8    C8   N7   C5    180.00   0.0  0
 ADJ  CONST_52  H8X   C8X  N9X  C1S     0.00   0.0  0
 ADJ  CONST_53  H8X   C8X  N9X  C4X   180.00   0.0  0
 ADJ  CONST_54  H2X   C2X  N3X  C4X   180.00   0.0  0
 ADJ  CONST_55  H2X   C2X  N1X  C6X   180.00   0.0  0
 ADJ  CONST_56  H8X   C8X  N7X  C5X   180.00   0.0  0
 ADJ  CONST_57  HN61  N6   C6   N1      0.00   0.0  0
 ADJ  CONST_58  HN62  N6   C6   N1    180.00   0.0  0
 ADJ  CONST_59  HN61  N6   C6   C5    180.00   0.0  0
 ADJ  CONST_60  HN62  N6   C6   C5      0.00   0.0  0
 ADJ  CONST_61  HX61  N6X  C6X  N1X     0.00   0.0  0
 ADJ  CONST_62  HX62  N6X  C6X  N1X   180.00   0.0  0
 ADJ  CONST_63  HX61  N6X  C6X  C5X   180.00   0.0  0
 ADJ  CONST_64  HX62  N6X  C6X  C5X     0.00   0.0  0
 ADJ  Var_01    C4N   C5N  C6N  N1N    48.24  30.0  1
 ADJ  Var_02    C4N   C3N  C2N  N1N   -14.49  30.0  1
 ADJ  Var_03    C3N   C2N  N1N  C6N    50.37  30.0  1
 ADJ  Var_04    C3N   C4N  C5N  C6N   -14.25  30.0  1
 ADJ  Var_05    C2N   N1N  C6N  C5N   -68.33  30.0  1
 ADJ  Var_06    C1R   N1N  C6N  C5N   159.06  30.0  1
 ADJ  Var_07    C2N   C3N  C4N  C5N    -2.92  30.0  1
 ADJ  Var_08    C1R   N1N  C2N  C3N  -174.55  30.0  1
 ADJ  Var_09    C7N   C3N  C2N  N1N   158.18  30.0  1
 ADJ  Var_10    C7N   C3N  C4N  C5N  -175.01  30.0  1
 ADJ  Var_11    H5N   C5N  C6N  N1N   169.75  30.0  1
 ADJ  Var_12    HC5N  C5N  C6N  N1N   -74.66  30.0  1
 ADJ  Var_13    H2N   C2N  N1N  C6N   -72.26  30.0  1
 ADJ  Var_14    HC2N  C2N  N1N  C6N   171.04  30.0  1
 ADJ  Var_15    H4N   C4N  C5N  C6N   167.33  30.0  1
 ADJ  Var_16    H6N   C6N  C5N  C4N   169.09  30.0  1
 ADJ  Var_17    HC6N  C6N  C5N  C4N   -73.95  30.0  1
 ADJ  Var_18    H2N   C2N  C3N  C4N   109.60  30.0  1
 ADJ  Var_19    HC2N  C2N  C3N  C4N  -134.72  30.0  1
 ADJ  Var_20    H5N   C5N  C4N  C3N  -135.41  30.0  1
 ADJ  Var_21    HC5N  C5N  C4N  C3N   107.97  30.0  1
 ADJ  Var_22    H6N   C6N  N1N  C2N   171.29  30.0  1
 ADJ  Var_23    HC6N  C6N  N1N  C2N    52.62  30.0  1
 ADJ  Var_24    H4N   C4N  C3N  C2N   175.44  30.0  1
 ADJ  Var_25    H6N   C6N  N1N  C1R    38.67  30.0  1
 ADJ  Var_26    HC6N  C6N  N1N  C1R   -80.00  30.0  1
 ADJ  Var_27    H2N   C2N  N1N  C1R    62.81  30.0  1
 ADJ  Var_28    HC2N  C2N  N1N  C1R   -53.88  30.0  1
 ADJ  Var_29    H4N   C4N  C3N  C7N     3.35  30.0  1
 ADJ  Var_30    H2N   C2N  C3N  C7N   -77.73  30.0  1
 ADJ  Var_31    HC2N  C2N  C3N  C7N    37.95  30.0  1
 ADJ  Var_32    C4R   C5R  O5R  PB    -93.32  30.0  3
 ADJ  Var_33    C4'   C5'  O5'  PA     72.28  30.0  3
 ADJ  Var_34    C4S   C5S  O5S  P1   -116.64  30.0  3
 ADJ  Var_35    O1A   PA   O3A  PB     69.78  30.0  2
 ADJ  Var_36    O2A   PA   O3A  PB   -167.60  30.0  2
 ADJ  Var_37    O5'   PA   O3A  PB    -56.84  30.0  2
 ADJ  Var_38    PA    O3A  PB   O1B   -48.66  30.0  3
 ADJ  Var_39    C5R   O5R  PB   O1B   174.08  30.0  3
 ADJ  Var_40    PA    O3A  PB   O2B    75.73  30.0  3
 ADJ  Var_41    C5R   O5R  PB   O2B    47.98  30.0  3
 ADJ  Var_42    O5R   PB   O3A  PA   -170.62  30.0  1
 ADJ  Var_43    C5'   O5'  PA   O1A    19.98  30.0  3
 ADJ  Var_44    C5'   O5'  PA   O2A  -108.00  30.0  3
 ADJ  Var_45    C5R   O5R  PB   O3A   -62.54  30.0  3
 ADJ  Var_46    C5'   O5'  PA   O3A   145.94  30.0  3
 ADJ  Var_47    O1P   P1   O2P  C7N   -18.74  30.0  2
 ADJ  Var_48    O3P   P1   O2P  C7N  -143.03  30.0  2
 ADJ  Var_49    O5S   P1   O2P  C7N   108.91  30.0  2
 ADJ  Var_50    C5S   O5S  P1   O1P    40.51  30.0  3
 ADJ  Var_51    C5S   O5S  P1   O2P   -85.61  30.0  3
 ADJ  Var_52    C5S   O5S  P1   O3P   167.98  30.0  3
 ADJ  Var_53    H5R1  C5R  O5R  PB    145.91  30.0  3
 ADJ  Var_54    H5R2  C5R  O5R  PB     29.25  30.0  3
 ADJ  Var_55    H5'1  C5'  O5'  PA    -49.95  30.0  3
 ADJ  Var_56    H5'2  C5'  O5'  PA   -166.69  30.0  3
 ADJ  Var_57    H5S1  C5S  O5S  P1    122.37  30.0  3
 ADJ  Var_58    H5S2  C5S  O5S  P1      5.36  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
 ADJ  chir_03  C4'  C5'  O4'  C3'  negativ
 ADJ  chir_04  C1'  O4'  N9   C2'  negativ
 ADJ  chir_05  C2'  O2'  C1'  C3'  negativ
 ADJ  chir_06  C3'  O3'  C4'  C2'  positiv
 ADJ  chir_07  C7N  C3N  O7N  O2P  negativ
 ADJ  chir_08  C4R  O4R  C5R  C3R  positiv
 ADJ  chir_09  C1R  O4R  N1N  C2R  negativ
 ADJ  chir_10  C2R  O2R  C1R  C3R  negativ
 ADJ  chir_11  C3R  O3R  C4R  C2R  positiv
 ADJ  chir_13  C4S  C5S  O4S  C3S  negativ
 ADJ  chir_14  C1S  O4S  N9X  C2S  negativ
 ADJ  chir_15  C2S  O2S  C1S  C3S  negativ
 ADJ  chir_16  C3S  O3S  C4S  C2S  positiv
 ADJ  chir_17  PB   O2B  O3A  O5R  both
 ADJ  chir_18  PA   O2A  O3A  O5'  both
 ADJ  chir_19  P1   O2P  O3P  O5S  both

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
 ADJ  plan-1  C6X   0.020
 ADJ  plan-1  N6X   0.020
 ADJ  plan-1  HX61  0.020
 ADJ  plan-1  HX62  0.020
 ADJ  plan-2  C6    0.020
 ADJ  plan-2  N6    0.020
 ADJ  plan-2  HN61  0.020
 ADJ  plan-2  HN62  0.020
 ADJ  plan-3  C1'   0.020
 ADJ  plan-3  N9    0.020
 ADJ  plan-3  C4    0.020
 ADJ  plan-3  N3    0.020
 ADJ  plan-3  C2    0.020
 ADJ  plan-3  N1    0.020
 ADJ  plan-3  C6    0.020
 ADJ  plan-3  N6    0.020
 ADJ  plan-3  C5    0.020
 ADJ  plan-3  N7    0.020
 ADJ  plan-3  C8    0.020
 ADJ  plan-3  H2    0.020
 ADJ  plan-3  H8    0.020
 ADJ  plan-4  C1S   0.020
 ADJ  plan-4  N9X   0.020
 ADJ  plan-4  C4X   0.020
 ADJ  plan-4  N3X   0.020
 ADJ  plan-4  C2X   0.020
 ADJ  plan-4  N1X   0.020
 ADJ  plan-4  C6X   0.020
 ADJ  plan-4  N6X   0.020
 ADJ  plan-4  C5X   0.020
 ADJ  plan-4  N7X   0.020
 ADJ  plan-4  C8X   0.020
 ADJ  plan-4  H2X   0.020
 ADJ  plan-4  H8X   0.020

