# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 23:46:27 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(2S)-3-oxopentan-2-yl]pyridin-1-ium-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] phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)[C@@H](C)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
#
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
 NAQ  NAQ  '[(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(2S)-3-oxopentan-2-yl]pyridin-1-ium-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] phosphate'  ligand  84  50  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NAQ
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
 NAQ  PA    P  P      0   1.403   0.0124   0.1214   1.6455
 NAQ  O1A   O  O      0  -0.783  -1.1453  -0.1574   2.5554
 NAQ  O2A   O  OP    -1  -0.762   1.2810   0.6882   2.2105
 NAQ  O5'   O  O2     0  -0.615  -0.4814   1.0487   0.3826
 NAQ  C5'   C  CH2    0  -0.158  -1.1362   2.2561   0.6864
 NAQ  C4'   C  CH1    0  -0.044  -2.0872   2.6205  -0.4406
 NAQ  O4'   O  O2     0  -0.482  -2.9580   1.5329  -0.7596
 NAQ  C3'   C  CH1    0  -0.028  -2.9975   3.7710  -0.0346
 NAQ  O3'   O  OH1    0  -0.670  -3.4219   4.4558  -1.1841
 NAQ  C2'   C  CH1    0  -0.056  -4.1598   3.0035   0.6045
 NAQ  O2'   O  OH1    0  -0.652  -5.3758   3.6900   0.6246
 NAQ  C1'   C  CH1    0   0.227  -4.2570   1.7894  -0.3222
 NAQ  N9A   N  NR5    0  -0.546  -4.7894   0.6095   0.3180
 NAQ  C8A   C  CR15   0   0.098  -4.1439  -0.2395   1.1802
 NAQ  N7A   N  N      0  -0.468  -4.9196  -1.1786   1.6399
 NAQ  C5A   C  CR56   0  -0.013  -6.1359  -0.9440   1.0529
 NAQ  C6A   C  CR6    0   0.446  -7.3766  -1.6001   1.1279
 NAQ  N6A   N  NH2    0  -0.819  -7.5722  -2.6873   1.8798
 NAQ  N1A   N  N      0  -0.475  -8.3898  -1.1154   0.4010
 NAQ  C2A   C  CR16   0   0.038  -8.1838  -0.0429  -0.3597
 NAQ  N3A   N  N      0  -0.455  -7.0740   0.6584  -0.5083
 NAQ  C4A   C  CR56   0   0.481  -6.0762   0.1642   0.2226
 NAQ  OPP   O  O2     0  -0.750   0.4191  -1.2055   0.7881
 NAQ  PN    P  P      0   1.365  -0.5868  -2.4606   0.3827
 NAQ  O1N   O  O      0  -0.758  -1.8023  -1.9453  -0.3055
 NAQ  O2N   O  OP    -1  -0.793  -0.6371  -3.4215   1.5254
 NAQ  O5B   O  O2     0  -0.620   0.3692  -3.0863  -0.8076
 NAQ  C5B   C  CH2    0  -0.157   1.4508  -3.9222  -0.4748
 NAQ  C4B   C  CH1    0  -0.060   2.3045  -4.0973  -1.7151
 NAQ  O4B   O  O2     0  -0.481   2.7820  -2.8248  -2.1994
 NAQ  C3B   C  CH1    0  -0.027   3.5583  -4.9206  -1.4652
 NAQ  O3B   O  OH1    0  -0.662   3.9600  -5.5024  -2.6749
 NAQ  C2B   C  CH1    0  -0.037   4.5421  -3.8328  -1.0244
 NAQ  O2B   O  OH1    0  -0.648   5.8898  -4.1247  -1.2150
 NAQ  C1B   C  CH1    0   0.194   4.1241  -2.6762  -1.9403
 NAQ  N1N   N  N      1  -0.461   4.3789  -1.3731  -1.2682
 NAQ  C2N   C  C1     0   0.089   5.6018  -0.8397  -1.3813
 NAQ  C3N   C  C      0  -0.192   5.9424   0.3057  -0.7006
 NAQ  C7N   C  C      0   0.473   7.2847   0.9257  -0.9641
 NAQ  O7N   O  O      0  -0.450   7.3567   2.1061  -1.2627
 NAQ  N7N   N  NH2    0  -0.785   8.3241   0.0942  -0.8806
 NAQ  C4N   C  C      0   0.363   5.0045   0.9141   0.1439
 NAQ  C5N   C  C1     0  -0.468   3.7455   0.3309   0.2259
 NAQ  C6N   C  C1     0   0.064   3.4514  -0.8016  -0.4938
 NAQ  C5P   C  CH3    0  -0.673   4.5223   2.2804   2.2239
 NAQ  C4P   C  CH1    0  -0.491   5.3321   2.1519   0.9270
 NAQ  C3P   C  C      0   0.453   5.0642   3.3878   0.0664
 NAQ  OP    O  O      0  -0.387   4.2037   3.3765  -0.7800
 NAQ  C2P   C  CH2    0  -0.563   5.8792   4.6053   0.3996
 NAQ  C1P   C  CH3    0  -0.662   5.4248   5.8741  -0.2985
 NAQ  H5'1  H  HCH2   0   0.208  -1.6871   2.1817   1.6307
 NAQ  H5'2  H  HCH2   0   0.226  -0.4177   3.0767   0.7998
 NAQ  H4'   H  HCH1   0   0.260  -1.5138   2.8656  -1.3393
 NAQ  H3'   H  HCH1   0   0.249  -2.5075   4.4451   0.6811
 NAQ  HO'3  H  HOH1   0   0.448  -4.2598   4.8865  -0.9768
 NAQ  H2'   H  HCH1   0   0.251  -3.8691   2.6736   1.6094
 NAQ  HO'2  H  HOH1   0   0.469  -5.4039   4.2480   1.4084
 NAQ  H1'   H  HCH1   0   0.254  -4.9310   2.0123  -1.1576
 NAQ  H8A   H  HCR5   0   0.329  -3.0933  -0.1388   1.4174
 NAQ  H6A1  H  HNH2   0   0.408  -6.8534  -3.0201   2.4976
 NAQ  H6A2  H  HNH2   0   0.401  -8.4914  -3.0855   1.9641
 NAQ  H2A   H  HCR6   0   0.248  -9.0434   0.2957  -0.9288
 NAQ  H5A1  H  HCH2   0   0.243   1.1089  -4.9123  -0.1555
 NAQ  H5A2  H  HCH2   0   0.208   2.0480  -3.5126   0.3508
 NAQ  H4B   H  HCH1   0   0.279   1.6970  -4.5373  -2.5097
 NAQ  H3B   H  HCH1   0   0.264   3.4057  -5.6676  -0.6760
 NAQ  HOA3  H  HOH1   0   0.454   4.8704  -5.8042  -2.5768
 NAQ  H2B   H  HCH1   0   0.269   4.3278  -3.5652   0.0179
 NAQ  HOB2  H  HOH1   0   0.476   6.2511  -4.4981  -0.4051
 NAQ  H1B   H  HCH1   0   0.296   4.7200  -2.6527  -2.8582
 NAQ  H2N   H  H      0   0.354   6.2873  -1.3423  -2.0488
 NAQ  H7N1  H  HNH2   0   0.422   8.2411  -0.8339  -0.5001
 NAQ  H7N2  H  HNH2   0   0.419   9.2567   0.4352  -1.0562
 NAQ  H5N   H  H      0   0.350   2.9670   0.7223   0.8706
 NAQ  H6N   H  H      0   0.360   2.4722  -1.2526  -0.4607
 NAQ  H5P1  H  HCH3   0   0.263   4.6259   1.3797   2.8278
 NAQ  H5P2  H  HCH3   0   0.261   4.8973   3.1160   2.8124
 NAQ  H5P3  H  HCH3   0   0.249   3.4614   2.4454   2.0439
 NAQ  H4P   H  HCH1   0   0.298   6.3885   2.1417   1.2034
 NAQ  H2P1  H  HCH2   0   0.279   6.9178   4.3711   0.1469
 NAQ  H2P2  H  HCH2   0   0.265   5.8776   4.7341   1.4861
 NAQ  H1P1  H  HCH3   0   0.237   6.0563   6.7100   0.0002
 NAQ  H1P2  H  HCH3   0   0.231   5.4882   5.7812  -1.3821
 NAQ  H1P3  H  HCH3   0   0.230   4.3961   6.1261  -0.0425

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
 NAQ  PA   O1A   deloc     1.499  0.020  1.499
 NAQ  PA   O2A   deloc     1.500  0.020  1.500
 NAQ  PA   O5'   single    1.643  0.020  1.643
 NAQ  PA   OPP   single    1.631  0.020  1.631
 NAQ  O5'  C5'   single    1.407  0.020  1.407
 NAQ  C5'  C4'   single    1.519  0.020  1.519
 NAQ  C5'  H5'1  single    0.970  0.020  1.090
 NAQ  C5'  H5'2  single    0.970  0.020  1.090
 NAQ  C4'  O4'   single    1.429  0.020  1.429
 NAQ  C4'  C3'   single    1.522  0.020  1.522
 NAQ  C4'  H4'   single    0.970  0.020  1.090
 NAQ  O4'  C1'   single    1.394  0.020  1.394
 NAQ  C3'  O3'   single    1.404  0.020  1.404
 NAQ  C3'  C2'   single    1.532  0.020  1.532
 NAQ  C3'  H3'   single    0.970  0.020  1.090
 NAQ  O3'  HO'3  single    0.850  0.020  0.980
 NAQ  C2'  O2'   single    1.397  0.020  1.397
 NAQ  C2'  C1'   single    1.530  0.020  1.530
 NAQ  C2'  H2'   single    0.970  0.020  1.090
 NAQ  O2'  HO'2  single    0.850  0.020  0.980
 NAQ  C1'  N9A   single    1.444  0.020  1.444
 NAQ  C1'  H1'   single    0.970  0.020  1.090
 NAQ  N9A  C8A   aromatic  1.371  0.020  1.371
 NAQ  N9A  C4A   aromatic  1.365  0.020  1.365
 NAQ  C8A  N7A   aromatic  1.302  0.020  1.302
 NAQ  C8A  H8A   single    0.930  0.020  1.080
 NAQ  N7A  C5A   aromatic  1.371  0.020  1.371
 NAQ  C5A  C6A   aromatic  1.406  0.020  1.406
 NAQ  C5A  C4A   aromatic  1.386  0.020  1.386
 NAQ  C6A  N6A   single    1.336  0.020  1.336
 NAQ  C6A  N1A   aromatic  1.338  0.020  1.338
 NAQ  N6A  H6A1  single    0.860  0.020  1.020
 NAQ  N6A  H6A2  single    0.860  0.020  1.020
 NAQ  N1A  C2A   aromatic  1.331  0.020  1.331
 NAQ  C2A  N3A   aromatic  1.321  0.020  1.321
 NAQ  C2A  H2A   single    0.930  0.020  1.080
 NAQ  N3A  C4A   aromatic  1.332  0.020  1.332
 NAQ  OPP  PN    single    1.659  0.020  1.659
 NAQ  PN   O1N   deloc     1.489  0.020  1.489
 NAQ  PN   O2N   deloc     1.494  0.020  1.494
 NAQ  PN   O5B   single    1.650  0.020  1.650
 NAQ  O5B  C5B   single    1.407  0.020  1.407
 NAQ  C5B  C4B   single    1.516  0.020  1.516
 NAQ  C5B  H5A1  single    0.970  0.020  1.090
 NAQ  C5B  H5A2  single    0.970  0.020  1.090
 NAQ  C4B  O4B   single    1.443  0.020  1.443
 NAQ  C4B  C3B   single    1.521  0.020  1.521
 NAQ  C4B  H4B   single    0.970  0.020  1.090
 NAQ  O4B  C1B   single    1.375  0.020  1.375
 NAQ  C3B  O3B   single    1.401  0.020  1.401
 NAQ  C3B  C2B   single    1.531  0.020  1.531
 NAQ  C3B  H3B   single    0.970  0.020  1.090
 NAQ  O3B  HOA3  single    0.850  0.020  0.980
 NAQ  C2B  O2B   single    1.392  0.020  1.392
 NAQ  C2B  C1B   single    1.533  0.020  1.533
 NAQ  C2B  H2B   single    0.970  0.020  1.090
 NAQ  O2B  HOB2  single    0.850  0.020  0.980
 NAQ  C1B  N1N   single    1.488  0.020  1.488
 NAQ  C1B  H1B   single    0.970  0.020  1.090
 NAQ  N1N  C2N   aromatic  1.339  0.020  1.339
 NAQ  N1N  C6N   aromatic  1.337  0.020  1.337
 NAQ  C2N  C3N   aromatic  1.375  0.020  1.375
 NAQ  C2N  H2N   single    0.930  0.020  1.080
 NAQ  C3N  C7N   single    1.502  0.020  1.502
 NAQ  C3N  C4N   aromatic  1.401  0.020  1.401
 NAQ  C7N  O7N   double    1.220  0.020  1.220
 NAQ  C7N  N7N   single    1.334  0.020  1.334
 NAQ  N7N  H7N1  single    0.860  0.020  1.020
 NAQ  N7N  H7N2  single    0.860  0.020  1.020
 NAQ  C4N  C5N   aromatic  1.390  0.020  1.390
 NAQ  C4N  C4P   single    1.501  0.020  1.501
 NAQ  C5N  C6N   aromatic  1.374  0.020  1.374
 NAQ  C5N  H5N   single    0.930  0.020  1.080
 NAQ  C6N  H6N   single    0.930  0.020  1.080
 NAQ  C5P  C4P   single    1.534  0.020  1.534
 NAQ  C5P  H5P1  single    0.970  0.020  1.090
 NAQ  C5P  H5P2  single    0.970  0.020  1.090
 NAQ  C5P  H5P3  single    0.970  0.020  1.090
 NAQ  C4P  C3P   single    1.530  0.020  1.530
 NAQ  C4P  H4P   single    0.970  0.020  1.090
 NAQ  C3P  OP    double    1.207  0.020  1.207
 NAQ  C3P  C2P   single    1.502  0.020  1.502
 NAQ  C2P  C1P   single    1.518  0.020  1.518
 NAQ  C2P  H2P1  single    0.970  0.020  1.090
 NAQ  C2P  H2P2  single    0.970  0.020  1.090
 NAQ  C1P  H1P1  single    0.970  0.020  1.090
 NAQ  C1P  H1P2  single    0.970  0.020  1.090
 NAQ  C1P  H1P3  single    0.970  0.020  1.090

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
 NAQ  OPP   PA   O5'    97.47  3.000
 NAQ  OPP   PA   O2A   107.13  3.000
 NAQ  O5'   PA   O2A   109.30  3.000
 NAQ  OPP   PA   O1A   111.13  3.000
 NAQ  O5'   PA   O1A   109.84  3.000
 NAQ  O2A   PA   O1A   119.67  3.000
 NAQ  C5'   O5'  PA    117.29  3.000
 NAQ  H5'2  C5'  H5'1  106.92  3.000
 NAQ  H5'2  C5'  C4'   107.91  3.000
 NAQ  H5'1  C5'  C4'   109.93  3.000
 NAQ  H5'2  C5'  O5'   111.08  3.000
 NAQ  H5'1  C5'  O5'   111.21  3.000
 NAQ  C4'   C5'  O5'   109.70  3.000
 NAQ  H4'   C4'  C3'   111.30  3.000
 NAQ  H4'   C4'  O4'   107.85  3.000
 NAQ  C3'   C4'  O4'   105.68  3.000
 NAQ  H4'   C4'  C5'   109.58  3.000
 NAQ  C3'   C4'  C5'   110.97  3.000
 NAQ  O4'   C4'  C5'   111.38  3.000
 NAQ  C1'   O4'  C4'   110.95  3.000
 NAQ  H3'   C3'  C2'   111.96  3.000
 NAQ  H3'   C3'  O3'   111.65  3.000
 NAQ  C2'   C3'  O3'   110.89  3.000
 NAQ  H3'   C3'  C4'   111.77  3.000
 NAQ  C2'   C3'  C4'   100.74  3.000
 NAQ  O3'   C3'  C4'   109.33  3.000
 NAQ  HO'3  O3'  C3'   107.72  3.000
 NAQ  H2'   C2'  C1'   109.45  3.000
 NAQ  H2'   C2'  O2'   111.43  3.000
 NAQ  C1'   C2'  O2'   110.09  3.000
 NAQ  H2'   C2'  C3'   109.37  3.000
 NAQ  C1'   C2'  C3'   101.13  3.000
 NAQ  O2'   C2'  C3'   114.85  3.000
 NAQ  HO'2  O2'  C2'   108.79  3.000
 NAQ  H1'   C1'  N9A   106.10  3.000
 NAQ  H1'   C1'  C2'   109.82  3.000
 NAQ  N9A   C1'  C2'   113.78  3.000
 NAQ  H1'   C1'  O4'   111.78  3.000
 NAQ  N9A   C1'  O4'   109.40  3.000
 NAQ  C2'   C1'  O4'   106.06  3.000
 NAQ  C4A   N9A  C8A   106.60  3.000
 NAQ  C4A   N9A  C1'   125.67  3.000
 NAQ  C8A   N9A  C1'   127.66  3.000
 NAQ  H8A   C8A  N7A   124.64  3.000
 NAQ  H8A   C8A  N9A   122.51  3.000
 NAQ  N7A   C8A  N9A   112.83  3.000
 NAQ  C5A   N7A  C8A   104.72  3.000
 NAQ  C4A   C5A  C6A   116.31  3.000
 NAQ  C4A   C5A  N7A   110.80  3.000
 NAQ  C6A   C5A  N7A   132.89  3.000
 NAQ  N1A   C6A  N6A   119.32  3.000
 NAQ  N1A   C6A  C5A   118.06  3.000
 NAQ  N6A   C6A  C5A   122.62  3.000
 NAQ  H6A2  N6A  H6A1  118.13  3.000
 NAQ  H6A2  N6A  C6A   120.22  3.000
 NAQ  H6A1  N6A  C6A   120.72  3.000
 NAQ  C2A   N1A  C6A   119.03  3.000
 NAQ  H2A   C2A  N3A   116.16  3.000
 NAQ  H2A   C2A  N1A   115.38  3.000
 NAQ  N3A   C2A  N1A   128.46  3.000
 NAQ  C4A   N3A  C2A   111.76  3.000
 NAQ  N3A   C4A  C5A   126.38  3.000
 NAQ  N3A   C4A  N9A   128.58  3.000
 NAQ  C5A   C4A  N9A   105.04  3.000
 NAQ  PN    OPP  PA    126.35  3.000
 NAQ  O5B   PN   O2N   109.11  3.000
 NAQ  O5B   PN   O1N   105.71  3.000
 NAQ  O2N   PN   O1N   123.28  3.000
 NAQ  O5B   PN   OPP    96.42  3.000
 NAQ  O2N   PN   OPP   108.67  3.000
 NAQ  O1N   PN   OPP   110.26  3.000
 NAQ  C5B   O5B  PN    120.01  3.000
 NAQ  H5A2  C5B  H5A1  106.73  3.000
 NAQ  H5A2  C5B  C4B   110.61  3.000
 NAQ  H5A1  C5B  C4B   108.06  3.000
 NAQ  H5A2  C5B  O5B   111.98  3.000
 NAQ  H5A1  C5B  O5B   111.47  3.000
 NAQ  C4B   C5B  O5B   107.94  3.000
 NAQ  H4B   C4B  C3B   111.10  3.000
 NAQ  H4B   C4B  O4B   107.16  3.000
 NAQ  C3B   C4B  O4B   105.05  3.000
 NAQ  H4B   C4B  C5B   109.18  3.000
 NAQ  C3B   C4B  C5B   113.10  3.000
 NAQ  O4B   C4B  C5B   111.05  3.000
 NAQ  C1B   O4B  C4B   110.80  3.000
 NAQ  H3B   C3B  C2B   111.46  3.000
 NAQ  H3B   C3B  O3B   112.22  3.000
 NAQ  C2B   C3B  O3B   111.06  3.000
 NAQ  H3B   C3B  C4B   111.84  3.000
 NAQ  C2B   C3B  C4B   101.10  3.000
 NAQ  O3B   C3B  C4B   108.62  3.000
 NAQ  HOA3  O3B  C3B   108.22  3.000
 NAQ  H2B   C2B  C1B   109.28  3.000
 NAQ  H2B   C2B  O2B   111.73  3.000
 NAQ  C1B   C2B  O2B   109.90  3.000
 NAQ  H2B   C2B  C3B   108.73  3.000
 NAQ  C1B   C2B  C3B   100.88  3.000
 NAQ  O2B   C2B  C3B   115.69  3.000
 NAQ  HOB2  O2B  C2B   109.25  3.000
 NAQ  H1B   C1B  N1N   105.47  3.000
 NAQ  H1B   C1B  C2B   111.63  3.000
 NAQ  N1N   C1B  C2B   110.12  3.000
 NAQ  H1B   C1B  O4B   112.07  3.000
 NAQ  N1N   C1B  O4B   110.29  3.000
 NAQ  C2B   C1B  O4B   107.29  3.000
 NAQ  C6N   N1N  C2N   120.82  3.000
 NAQ  C6N   N1N  C1B   121.15  3.000
 NAQ  C2N   N1N  C1B   117.84  3.000
 NAQ  H2N   C2N  C3N   122.40  3.000
 NAQ  H2N   C2N  N1N   116.50  3.000
 NAQ  C3N   C2N  N1N   121.08  3.000
 NAQ  C4N   C3N  C7N   121.65  3.000
 NAQ  C4N   C3N  C2N   119.61  3.000
 NAQ  C7N   C3N  C2N   118.58  3.000
 NAQ  N7N   C7N  O7N   124.94  3.000
 NAQ  N7N   C7N  C3N   115.35  3.000
 NAQ  O7N   C7N  C3N   119.69  3.000
 NAQ  H7N2  N7N  H7N1  117.00  3.000
 NAQ  H7N2  N7N  C7N   119.93  3.000
 NAQ  H7N1  N7N  C7N   122.30  3.000
 NAQ  C4P   C4N  C5N   120.86  3.000
 NAQ  C4P   C4N  C3N   121.77  3.000
 NAQ  C5N   C4N  C3N   117.37  3.000
 NAQ  H5N   C5N  C6N   117.10  3.000
 NAQ  H5N   C5N  C4N   122.29  3.000
 NAQ  C6N   C5N  C4N   120.59  3.000
 NAQ  H6N   C6N  C5N   121.54  3.000
 NAQ  H6N   C6N  N1N   117.97  3.000
 NAQ  C5N   C6N  N1N   120.50  3.000
 NAQ  H5P3  C5P  H5P2  107.99  3.000
 NAQ  H5P3  C5P  H5P1  108.04  3.000
 NAQ  H5P2  C5P  H5P1  107.58  3.000
 NAQ  H5P3  C5P  C4P   112.79  3.000
 NAQ  H5P2  C5P  C4P   109.84  3.000
 NAQ  H5P1  C5P  C4P   110.43  3.000
 NAQ  H4P   C4P  C3P   108.62  3.000
 NAQ  H4P   C4P  C5P   107.30  3.000
 NAQ  C3P   C4P  C5P   108.39  3.000
 NAQ  H4P   C4P  C4N   109.60  3.000
 NAQ  C3P   C4P  C4N   109.55  3.000
 NAQ  C5P   C4P  C4N   113.26  3.000
 NAQ  C2P   C3P  OP    123.35  3.000
 NAQ  C2P   C3P  C4P   115.78  3.000
 NAQ  OP    C3P  C4P   120.78  3.000
 NAQ  H2P2  C2P  H2P1  104.83  3.000
 NAQ  H2P2  C2P  C1P   110.97  3.000
 NAQ  H2P1  C2P  C1P   110.91  3.000
 NAQ  H2P2  C2P  C3P   108.35  3.000
 NAQ  H2P1  C2P  C3P   106.87  3.000
 NAQ  C1P   C2P  C3P   114.39  3.000
 NAQ  H1P3  C1P  H1P2  107.96  3.000
 NAQ  H1P3  C1P  H1P1  107.78  3.000
 NAQ  H1P2  C1P  H1P1  107.73  3.000
 NAQ  H1P3  C1P  C2P   111.59  3.000
 NAQ  H1P2  C1P  C2P   111.64  3.000
 NAQ  H1P1  C1P  C2P   109.99  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
 NAQ  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NAQ  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NAQ  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NAQ  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NAQ  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NAQ  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NAQ  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NAQ  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NAQ  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NAQ  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NAQ  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NAQ  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NAQ  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NAQ  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NAQ  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NAQ  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NAQ  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NAQ  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NAQ  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NAQ  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NAQ  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NAQ  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NAQ  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NAQ  CONST_24  N7A   C8A  N9A  C1'   180.00   0.0  0
 NAQ  CONST_25  C5A   C4A  N9A  C1'   180.00   0.0  0
 NAQ  CONST_26  N3A   C4A  N9A  C1'     0.00   0.0  0
 NAQ  CONST_27  C3N   C2N  N1N  C1B   180.00   0.0  0
 NAQ  CONST_28  C5N   C6N  N1N  C1B   180.00   0.0  0
 NAQ  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 NAQ  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 NAQ  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 NAQ  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NAQ  CONST_33  C4P   C4N  C3N  C2N   180.00   0.0  0
 NAQ  CONST_34  C5N   C4N  C3N  C7N   180.00   0.0  0
 NAQ  CONST_35  C4P   C4N  C5N  C6N   180.00   0.0  0
 NAQ  CONST_36  H8A   C8A  N9A  C1'     0.00   0.0  0
 NAQ  CONST_37  H2A   C2A  N1A  C6A   180.00   0.0  0
 NAQ  CONST_38  H2N   C2N  N1N  C1B     0.00   0.0  0
 NAQ  CONST_39  H6N   C6N  N1N  C1B     0.00   0.0  0
 NAQ  CONST_40  H5N   C5N  C6N  N1N   180.00   0.0  0
 NAQ  CONST_41  H6A1  N6A  C6A  C5A     0.00   0.0  0
 NAQ  CONST_42  H6A2  N6A  C6A  C5A   180.00   0.0  0
 NAQ  CONST_43  H7N1  N7N  C7N  C3N     0.00   0.0  0
 NAQ  CONST_44  H7N2  N7N  C7N  C3N   180.00   0.0  0
 NAQ  Var_01    O7N   C7N  C3N  C2N   127.32  30.0  2
 NAQ  Var_02    C4'   C5'  O5'  PA   -152.10  30.0  3
 NAQ  Var_03    C4B   C5B  O5B  PN   -168.17  30.0  3
 NAQ  Var_04    O1N   PN   OPP  PA     53.70  30.0  3
 NAQ  Var_05    OPP   PA   O5'  C5'   170.10  30.0  1
 NAQ  Var_06    C1P   C2P  C3P  C4P  -169.75  30.0  3
 NAQ  Var_07    H1P1  C1P  C2P  C3P   179.47  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
 NAQ  chir_02  C4'  C5'  O4'  C3'  negativ
 NAQ  chir_03  C3'  O3'  C4'  C2'  positiv
 NAQ  chir_04  C2'  O2'  C3'  C1'  positiv
 NAQ  chir_05  C1'  O4'  N9A  C2'  negativ
 NAQ  chir_06  C4B  C5B  O4B  C3B  negativ
 NAQ  chir_07  C3B  O3B  C4B  C2B  positiv
 NAQ  chir_08  C2B  O2B  C3B  C1B  positiv
 NAQ  chir_09  C1B  O4B  N1N  C2B  negativ
 NAQ  chir_10  C4P  C4N  C5P  C3P  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
 NAQ  plan-1  C6A   0.020
 NAQ  plan-1  N6A   0.020
 NAQ  plan-1  H6A1  0.020
 NAQ  plan-1  H6A2  0.020
 NAQ  plan-2  C1B   0.020
 NAQ  plan-2  N1N   0.020
 NAQ  plan-2  C2N   0.020
 NAQ  plan-2  C3N   0.020
 NAQ  plan-2  C7N   0.020
 NAQ  plan-2  C4N   0.020
 NAQ  plan-2  C5N   0.020
 NAQ  plan-2  C6N   0.020
 NAQ  plan-2  C4P   0.020
 NAQ  plan-2  H2N   0.020
 NAQ  plan-2  H5N   0.020
 NAQ  plan-2  H6N   0.020
 NAQ  plan-3  C1'   0.020
 NAQ  plan-3  N9A   0.020
 NAQ  plan-3  C8A   0.020
 NAQ  plan-3  N7A   0.020
 NAQ  plan-3  C5A   0.020
 NAQ  plan-3  C6A   0.020
 NAQ  plan-3  N6A   0.020
 NAQ  plan-3  N1A   0.020
 NAQ  plan-3  C2A   0.020
 NAQ  plan-3  N3A   0.020
 NAQ  plan-3  C4A   0.020
 NAQ  plan-3  H8A   0.020
 NAQ  plan-3  H2A   0.020
 NAQ  plan-4  C3N   0.020
 NAQ  plan-4  C7N   0.020
 NAQ  plan-4  O7N   0.020
 NAQ  plan-4  N7N   0.020
 NAQ  plan-4  H7N1  0.020
 NAQ  plan-4  H7N2  0.020
 NAQ  plan-5  C4P   0.020
 NAQ  plan-5  C3P   0.020
 NAQ  plan-5  OP    0.020
 NAQ  plan-5  C2P   0.020

