AIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.42Å | 1.38Å | |
| C4 | N3 | sing | 1.35Å | 1.40Å | |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | |
| C5 | N5 | sing | 1.40Å | 1.34Å | |
| C6 | N1 | sing | 1.38Å | 1.40Å | |
| C6 | N1' | sing | 1.36Å | 1.33Å | |
| N1 | C2 | sing | 1.35Å | 1.40Å | |
| N3 | C2 | sing | 1.34Å | 1.40Å | |
| O2 | C2 | doub | 1.22Å | 1.22Å | |
| O1P | P | sing | 1.61Å | 1.61Å | |
| P | O3P | sing | 1.61Å | 1.61Å | |
| P | O2P | doub | 1.48Å | 1.48Å | |
| P | O5' | sing | 1.61Å | 1.62Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C4' | O4' | sing | 1.43Å | 1.43Å | |
| C4' | C3' | sing | 1.53Å | 1.54Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.53Å | 1.53Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.51Å | 1.53Å | |
| C1' | N1' | doub | 1.30Å | 1.31Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | HO4' | sing | 0.97Å | 0.95Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | H1' | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 120.6° | 119.6° |
| C5 | C4 | O4 | 120.2° | 120.2° |
| C4 | C5 | C6 | 119.1° | 118.8° |
| C4 | C5 | N5 | 119.6° | 120.6° |
| N3 | C4 | O4 | 119.2° | 120.2° |
| C4 | N3 | C2 | 119.9° | 120.9° |
| C4 | N3 | HN3 | 120.1° | 119.6° |
| C6 | C5 | N5 | 121.2° | 120.6° |
| C5 | C6 | N1 | 121.8° | 119.1° |
| C5 | C6 | N1' | 120.6° | 120.5° |
| C5 | N5 | HN5 | 109.5° | 120.0° |
| C5 | N5 | HN5A | 109.5° | 120.0° |
| N1 | C6 | N1' | 116.9° | 120.4° |
| C6 | N1 | C2 | 118.6° | 120.4° |
| C6 | N1 | HN1 | 120.7° | 119.8° |
| C6 | N1' | C1' | 120.2° | 120.0° |
| N1 | C2 | N3 | 119.9° | 121.3° |
| N1 | C2 | O2 | 119.8° | 119.3° |
| C2 | N1 | HN1 | 120.7° | 119.8° |
| N3 | C2 | O2 | 120.1° | 119.4° |
| C2 | N3 | HN3 | 120.0° | 119.5° |
| O1P | P | O3P | 105.3° | 109.5° |
| O1P | P | O2P | 112.2° | 109.5° |
| O1P | P | O5' | 106.4° | 109.5° |
| P | O1P | HO1P | 109.5° | 114.0° |
| O3P | P | O2P | 111.4° | 109.5° |
| O3P | P | O5' | 109.6° | 109.5° |
| P | O3P | HO3P | 109.5° | 114.0° |
| O2P | P | O5' | 111.7° | 109.4° |
| P | O5' | C5' | 121.5° | 123.0° |
| O5' | C5' | C4' | 111.9° | 109.5° |
| O5' | C5' | H5' | 108.7° | 109.5° |
| O5' | C5' | H5'A | 108.1° | 109.5° |
| C5' | C4' | O4' | 108.5° | 109.5° |
| C5' | C4' | C3' | 113.2° | 109.5° |
| C4' | C5' | H5' | 108.7° | 109.5° |
| C4' | C5' | H5'A | 108.1° | 109.5° |
| C5' | C4' | H4' | 108.1° | 109.4° |
| O4' | C4' | C3' | 110.9° | 109.5° |
| O4' | C4' | H4' | 110.5° | 109.5° |
| C4' | O4' | HO4' | 109.5° | 114.0° |
| C4' | C3' | O3' | 110.3° | 109.5° |
| C4' | C3' | C2' | 112.2° | 109.5° |
| C3' | C4' | H4' | 105.6° | 109.5° |
| C4' | C3' | H3' | 106.1° | 109.5° |
| O3' | C3' | C2' | 106.5° | 109.5° |
| O3' | C3' | H3' | 111.9° | 109.5° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C3' | C2' | O2' | 110.7° | 109.5° |
| C3' | C2' | C1' | 111.5° | 109.5° |
| C2' | C3' | H3' | 109.9° | 109.4° |
| C3' | C2' | H2' | 106.4° | 109.5° |
| O2' | C2' | C1' | 106.6° | 109.5° |
| O2' | C2' | H2' | 111.2° | 109.4° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C2' | C1' | N1' | 118.2° | 120.0° |
| C1' | C2' | H2' | 110.5° | 109.5° |
| C2' | C1' | H1' | 120.8° | 120.0° |
| N1' | C1' | H1' | 120.9° | 120.0° |
| HN5 | N5 | HN5A | 109.5° | 120.0° |
| H5' | C5' | H5'A | 111.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | O4 | 178.9° | 179.7° |
| C4 | C5 | C6 | N5 | 176.8° | 180.0° |
| C4 | C5 | C6 | N1 | 1.1° | 0.0° |
| C4 | C5 | C6 | N1' | 169.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.9° | 179.9° |
| C4 | C5 | N5 | HN5 | 95.7° | 5.1° |
| C4 | C5 | N5 | HN5A | 144.3° | 175.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | C5 | N5 | 177.4° | 180.0° |
| C4 | N3 | C2 | N1 | 0.0° | 0.0° |
| C4 | N3 | C2 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C2 | O2 | 175.6° | 179.9° |
| O4 | C4 | C5 | C6 | 178.4° | 179.7° |
| O4 | C4 | C5 | N5 | 1.5° | 0.3° |
| O4 | C4 | N3 | C2 | 179.0° | 179.7° |
| O4 | C4 | N3 | HN3 | 1.0° | 0.2° |
| C5 | C6 | N1 | N1' | 171.0° | 179.9° |
| C5 | C6 | N1 | C2 | 1.2° | 0.0° |
| C5 | C6 | N1' | C1' | 178.6° | 174.6° |
| C5 | C6 | N1 | HN1 | 178.8° | 180.0° |
| C6 | C5 | N5 | HN5 | 81.2° | 175.0° |
| C6 | C5 | N5 | HN5A | 38.9° | 5.0° |
| N5 | C5 | C6 | N1 | 178.0° | 180.0° |
| N5 | C5 | C6 | N1' | 7.3° | 0.1° |
| C5 | N5 | HN5 | HN5A | 120.0° | 180.0° |
| C6 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.0° |
| C6 | N1 | C2 | O2 | 175.0° | 179.9° |
| N1 | C6 | N1' | C1' | 7.5° | 5.4° |
| N1' | C6 | N1 | C2 | 169.8° | 179.9° |
| C6 | N1' | C1' | C2' | 179.3° | 174.7° |
| N1' | C6 | N1 | HN1 | 10.2° | 0.1° |
| C6 | N1' | C1' | H1' | 0.7° | 5.2° |
| N1 | C2 | N3 | O2 | 175.6° | 179.9° |
| N1 | C2 | N3 | HN3 | 180.0° | 179.9° |
| N3 | C2 | N1 | HN1 | 179.4° | 180.0° |
| O2 | C2 | N1 | HN1 | 5.0° | 0.1° |
| O2 | C2 | N3 | HN3 | 4.4° | 0.1° |
| O1P | P | O3P | O2P | 121.8° | 120.0° |
| O1P | P | O3P | O5' | 114.1° | 120.1° |
| O1P | P | O2P | O5' | 119.4° | 120.0° |
| O1P | P | O5' | C5' | 104.0° | 175.0° |
| O1P | P | O3P | HO3P | 47.6° | 60.0° |
| O3P | P | O2P | O5' | 122.9° | 120.0° |
| O3P | P | O5' | C5' | 142.7° | 64.9° |
| O3P | P | O1P | HO1P | 136.6° | 59.9° |
| O2P | P | O5' | C5' | 18.8° | 55.0° |
| O2P | P | O1P | HO1P | 102.1° | 60.1° |
| O2P | P | O3P | HO3P | 74.2° | 180.0° |
| P | O5' | C5' | C4' | 175.4° | 180.0° |
| O5' | P | O1P | HO1P | 20.4° | 180.0° |
| O5' | P | O3P | HO3P | 161.7° | 60.0° |
| P | O5' | C5' | H5' | 55.4° | 59.9° |
| P | O5' | C5' | H5'A | 65.6° | 60.0° |
| O5' | C5' | C4' | H5' | 120.0° | 120.1° |
| O5' | C5' | C4' | H5'A | 119.0° | 120.0° |
| O5' | C5' | C4' | O4' | 60.1° | 65.0° |
| O5' | C5' | C4' | C3' | 176.4° | 175.0° |
| O5' | C5' | H5' | H5'A | 119.0° | 120.0° |
| O5' | C5' | C4' | H4' | 59.8° | 55.0° |
| C5' | C4' | O4' | C3' | 124.9° | 120.0° |
| C5' | C4' | O4' | H4' | 118.4° | 120.0° |
| C5' | C4' | C3' | H4' | 118.0° | 120.0° |
| C5' | C4' | C3' | O3' | 71.1° | 60.0° |
| C5' | C4' | C3' | C2' | 170.4° | 180.0° |
| C4' | C5' | H5' | H5'A | 119.0° | 119.9° |
| C5' | C4' | O4' | HO4' | 158.6° | 60.0° |
| C5' | C4' | C3' | H3' | 50.3° | 60.0° |
| O4' | C4' | C3' | H4' | 119.7° | 120.0° |
| O4' | C4' | C3' | O3' | 166.7° | 180.0° |
| O4' | C4' | C3' | C2' | 48.1° | 60.0° |
| O4' | C4' | C5' | H5' | 59.9° | 55.1° |
| O4' | C4' | C5' | H5'A | 179.1° | 175.0° |
| O4' | C4' | C3' | H3' | 72.0° | 60.0° |
| C4' | C3' | O3' | C2' | 122.0° | 120.0° |
| C4' | C3' | O3' | H3' | 117.9° | 120.0° |
| C4' | C3' | C2' | H3' | 117.9° | 120.0° |
| C4' | C3' | C2' | O2' | 171.7° | 55.0° |
| C4' | C3' | C2' | C1' | 69.8° | 175.0° |
| C3' | C4' | C5' | H5' | 63.7° | 64.9° |
| C3' | C4' | C5' | H5'A | 57.4° | 54.9° |
| C3' | C4' | O4' | HO4' | 33.7° | 60.0° |
| C4' | C3' | O3' | HO3' | 44.4° | 60.0° |
| C4' | C3' | C2' | H2' | 50.7° | 64.9° |
| O3' | C3' | C2' | H3' | 121.4° | 120.0° |
| O3' | C3' | C2' | O2' | 50.9° | 65.0° |
| O3' | C3' | C2' | C1' | 169.4° | 55.0° |
| O3' | C3' | C4' | H4' | 46.9° | 60.0° |
| O3' | C3' | C2' | H2' | 70.1° | 175.0° |
| C3' | C2' | O2' | C1' | 121.4° | 120.1° |
| C3' | C2' | O2' | H2' | 118.1° | 120.0° |
| C3' | C2' | C1' | H2' | 118.1° | 120.0° |
| C3' | C2' | C1' | N1' | 86.9° | 120.0° |
| C2' | C3' | C4' | H4' | 71.6° | 60.0° |
| C2' | C3' | O3' | HO3' | 166.4° | 60.0° |
| C3' | C2' | O2' | HO2' | 1.6° | 60.0° |
| C3' | C2' | C1' | H1' | 93.1° | 60.0° |
| O2' | C2' | C1' | H2' | 121.0° | 119.9° |
| O2' | C2' | C1' | N1' | 34.0° | 0.1° |
| O2' | C2' | C3' | H3' | 70.5° | 175.0° |
| O2' | C2' | C1' | H1' | 146.0° | 180.0° |
| C2' | C1' | N1' | H1' | 180.0° | 179.9° |
| C1' | C2' | C3' | H3' | 48.0° | 65.0° |
| C1' | C2' | O2' | HO2' | 119.8° | 60.1° |
| N1' | C1' | C2' | H2' | 155.1° | 120.0° |
| H5' | C5' | C4' | H4' | 179.8° | 175.1° |
| H5'A | C5' | C4' | H4' | 59.2° | 65.1° |
| H4' | C4' | O4' | HO4' | 83.0° | 180.0° |
| H4' | C4' | C3' | H3' | 168.3° | 180.0° |
| H3' | C3' | O3' | HO3' | 73.4° | 180.0° |
| H3' | C3' | C2' | H2' | 168.5° | 55.1° |
| H2' | C2' | O2' | HO2' | 119.6° | 179.9° |
| H2' | C2' | C1' | H1' | 25.0° | 60.1° |
