IRN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1' | N1 | sing | 1.47Å | 1.48Å | |
| O4' | C1' | sing | 1.44Å | 1.46Å | |
| C1' | C2' | sing | 1.55Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| O4' | C4' | sing | 1.44Å | 1.46Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| C4' | C3' | sing | 1.54Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O5' | C5' | sing | 1.43Å | 1.42Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å | |
| O5' | P | sing | 1.61Å | 1.61Å | |
| O7 | P | doub | 1.48Å | 1.61Å | |
| P | O6 | sing | 1.61Å | 1.61Å | |
| P | O8 | sing | 1.61Å | 1.49Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C4 | 108.2° | 106.9° |
| N1 | C5 | H5 | 125.9° | 126.6° |
| C5 | N1 | C2 | 108.1° | 107.2° |
| C5 | N1 | C1' | 125.6° | 126.4° |
| C4 | C5 | H5 | 125.9° | 126.5° |
| C5 | C4 | N3 | 107.8° | 108.0° |
| C5 | C4 | H4 | 126.1° | 126.0° |
| N3 | C4 | H4 | 126.1° | 126.0° |
| C4 | N3 | C2 | 108.2° | 109.3° |
| N3 | C2 | N1 | 107.8° | 108.7° |
| N3 | C2 | H2 | 126.1° | 125.7° |
| N1 | C2 | H2 | 126.1° | 125.6° |
| C2 | N1 | C1' | 126.3° | 126.4° |
| N1 | C1' | O4' | 110.5° | 110.6° |
| N1 | C1' | C2' | 112.7° | 110.6° |
| N1 | C1' | H1' | 105.1° | 110.5° |
| O4' | C1' | C2' | 104.5° | 103.5° |
| O4' | C1' | H1' | 113.2° | 110.8° |
| C1' | O4' | C4' | 107.6° | 106.9° |
| C2' | C1' | H1' | 111.0° | 110.7° |
| C1' | C2' | C3' | 99.4° | 102.1° |
| C1' | C2' | O2' | 110.4° | 110.9° |
| C1' | C2' | H2' | 114.9° | 110.9° |
| O4' | C4' | C3' | 105.6° | 107.3° |
| O4' | C4' | C5' | 110.3° | 109.9° |
| O4' | C4' | H4' | 112.2° | 109.9° |
| C3' | C2' | O2' | 108.4° | 110.9° |
| C3' | C2' | H2' | 116.7° | 110.9° |
| C2' | C3' | O3' | 107.6° | 110.5° |
| C2' | C3' | C4' | 101.6° | 104.2° |
| C2' | C3' | H3' | 115.2° | 110.5° |
| O2' | C2' | H2' | 106.8° | 110.8° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| O3' | C3' | C4' | 108.7° | 110.6° |
| O3' | C3' | H3' | 108.9° | 110.4° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C4' | C3' | H3' | 114.3° | 110.5° |
| C3' | C4' | C5' | 111.6° | 109.9° |
| C3' | C4' | H4' | 111.0° | 109.9° |
| C5' | C4' | H4' | 106.2° | 110.0° |
| C4' | C5' | O5' | 108.9° | 109.4° |
| C4' | C5' | H5' | 109.6° | 109.4° |
| C4' | C5' | H5'A | 109.8° | 109.5° |
| O5' | C5' | H5' | 109.7° | 109.5° |
| O5' | C5' | H5'A | 109.8° | 109.5° |
| C5' | O5' | P | 123.1° | 123.0° |
| H5' | C5' | H5'A | 109.0° | 109.5° |
| O5' | P | O7 | 100.4° | 109.5° |
| O5' | P | O6 | 108.3° | 109.5° |
| O5' | P | O8 | 113.6° | 109.5° |
| O7 | P | O6 | 109.1° | 109.5° |
| O7 | P | O8 | 112.4° | 109.5° |
| O6 | P | O8 | 112.4° | 109.5° |
| P | O6 | HO6 | 109.5° | 113.9° |
| P | O8 | HO8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C4 | H5 | 180.0° | 179.8° |
| N1 | C5 | C4 | N3 | 0.6° | 0.2° |
| N1 | C5 | C4 | H4 | 179.4° | 179.8° |
| C5 | N1 | C2 | N3 | 0.5° | 0.4° |
| C5 | N1 | C2 | C1' | 178.7° | 179.7° |
| C5 | N1 | C2 | H2 | 179.5° | 179.9° |
| C5 | N1 | C1' | O4' | 162.1° | 145.9° |
| C5 | N1 | C1' | C2' | 81.3° | 100.0° |
| C5 | N1 | C1' | H1' | 39.7° | 22.8° |
| C5 | C4 | N3 | H4 | 180.0° | 179.9° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| C4 | C5 | N1 | C2 | 0.7° | 0.3° |
| C4 | C5 | N1 | C1' | 179.5° | 179.9° |
| H5 | C5 | C4 | N3 | 179.4° | 179.9° |
| H5 | C5 | C4 | H4 | 0.6° | 0.0° |
| H5 | C5 | N1 | C2 | 179.3° | 179.9° |
| H5 | C5 | N1 | C1' | 0.6° | 0.2° |
| C4 | N3 | C2 | N1 | 0.2° | 0.3° |
| C4 | N3 | C2 | H2 | 179.8° | 179.9° |
| H4 | C4 | N3 | C2 | 179.7° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.8° |
| N3 | C2 | N1 | C1' | 179.3° | 179.9° |
| C2 | N1 | C1' | O4' | 19.4° | 34.4° |
| C2 | N1 | C1' | C2' | 97.2° | 79.7° |
| C2 | N1 | C1' | H1' | 141.8° | 157.5° |
| H2 | C2 | N1 | C1' | 0.7° | 0.1° |
| N1 | C1' | O4' | C2' | 121.5° | 118.4° |
| N1 | C1' | O4' | H1' | 117.5° | 122.9° |
| N1 | C1' | C2' | H1' | 117.6° | 122.8° |
| N1 | C1' | O4' | C4' | 143.9° | 158.6° |
| N1 | C1' | C2' | C3' | 161.7° | 155.6° |
| N1 | C1' | C2' | O2' | 84.5° | 86.3° |
| N1 | C1' | C2' | H2' | 36.4° | 37.3° |
| O4' | C1' | C2' | H1' | 122.4° | 118.8° |
| O4' | C1' | C2' | C3' | 41.7° | 37.1° |
| O4' | C1' | C2' | O2' | 155.5° | 155.2° |
| O4' | C1' | C2' | H2' | 83.7° | 81.1° |
| C1' | O4' | C4' | C3' | 6.0° | 26.6° |
| C1' | O4' | C4' | C5' | 114.7° | 146.0° |
| C1' | O4' | C4' | H4' | 127.0° | 92.9° |
| C2' | C1' | O4' | C4' | 22.4° | 40.1° |
| C1' | C2' | C3' | O2' | 115.3° | 118.2° |
| C1' | C2' | C3' | H2' | 124.1° | 118.2° |
| C1' | C2' | O2' | H2' | 125.5° | 123.7° |
| C1' | C2' | O2' | HO2' | 138.1° | 180.0° |
| C1' | C2' | C3' | O3' | 69.9° | 97.9° |
| C1' | C2' | C3' | C4' | 44.2° | 20.9° |
| C1' | C2' | C3' | H3' | 168.3° | 139.6° |
| H1' | C1' | O4' | C4' | 98.5° | 78.5° |
| H1' | C1' | C2' | C3' | 80.7° | 81.7° |
| H1' | C1' | C2' | O2' | 33.1° | 36.5° |
| H1' | C1' | C2' | H2' | 153.9° | 160.1° |
| O4' | C4' | C3' | C2' | 32.2° | 2.1° |
| O4' | C4' | C3' | O3' | 81.1° | 120.8° |
| O4' | C4' | C3' | C5' | 119.9° | 119.4° |
| O4' | C4' | C3' | H4' | 121.8° | 119.4° |
| O4' | C4' | C3' | H3' | 157.0° | 116.6° |
| O4' | C4' | C5' | H4' | 121.9° | 121.1° |
| O4' | C4' | C5' | O5' | 56.1° | 66.5° |
| O4' | C4' | C5' | H5' | 176.1° | 173.5° |
| O4' | C4' | C5' | H5'A | 64.1° | 53.5° |
| C3' | C2' | O2' | H2' | 126.6° | 123.6° |
| C3' | C2' | O2' | HO2' | 114.0° | 67.3° |
| C2' | C3' | O3' | C4' | 109.3° | 114.8° |
| C2' | C3' | O3' | H3' | 125.6° | 122.6° |
| C2' | C3' | C4' | H3' | 124.8° | 118.7° |
| C2' | C3' | O3' | HO3' | 76.7° | 61.5° |
| C2' | C3' | C4' | C5' | 87.6° | 121.5° |
| C2' | C3' | C4' | H4' | 154.1° | 117.4° |
| O2' | C2' | C3' | O3' | 45.4° | 20.3° |
| O2' | C2' | C3' | C4' | 159.5° | 139.0° |
| O2' | C2' | C3' | H3' | 76.3° | 102.3° |
| H2' | C2' | O2' | HO2' | 12.6° | 56.3° |
| H2' | C2' | C3' | O3' | 166.0° | 143.9° |
| H2' | C2' | C3' | C4' | 79.9° | 97.4° |
| H2' | C2' | C3' | H3' | 44.3° | 21.3° |
| O3' | C3' | C4' | H3' | 121.9° | 122.6° |
| O3' | C3' | C4' | C5' | 159.0° | 119.8° |
| O3' | C3' | C4' | H4' | 40.7° | 1.4° |
| C4' | C3' | O3' | HO3' | 173.9° | 176.3° |
| C3' | C4' | C5' | H4' | 121.1° | 121.1° |
| C3' | C4' | C5' | O5' | 173.1° | 175.8° |
| C3' | C4' | C5' | H5' | 66.9° | 55.7° |
| C3' | C4' | C5' | H5'A | 52.9° | 64.3° |
| H3' | C3' | O3' | HO3' | 48.8° | 61.1° |
| H3' | C3' | C4' | C5' | 37.1° | 2.7° |
| H3' | C3' | C4' | H4' | 81.2° | 123.9° |
| C4' | C5' | O5' | H5' | 120.0° | 120.0° |
| C4' | C5' | O5' | H5'A | 120.2° | 120.0° |
| C4' | C5' | H5' | H5'A | 120.2° | 120.0° |
| C4' | C5' | O5' | P | 165.6° | 180.0° |
| H4' | C4' | C5' | O5' | 65.8° | 54.6° |
| H4' | C4' | C5' | H5' | 54.2° | 65.4° |
| H4' | C4' | C5' | H5'A | 174.0° | 174.6° |
| O5' | C5' | H5' | H5'A | 120.2° | 120.0° |
| C5' | O5' | P | O7 | 170.8° | 55.0° |
| C5' | O5' | P | O6 | 56.6° | 65.0° |
| C5' | O5' | P | O8 | 69.0° | 175.0° |
| H5' | C5' | O5' | P | 74.4° | 60.0° |
| H5'A | C5' | O5' | P | 45.4° | 60.0° |
| O5' | P | O7 | O6 | 113.6° | 120.0° |
| O5' | P | O7 | O8 | 121.1° | 120.0° |
| O5' | P | O6 | O8 | 126.3° | 120.0° |
| O5' | P | O6 | HO6 | 62.7° | 60.0° |
| O5' | P | O8 | HO8 | 123.9° | 180.0° |
| O7 | P | O6 | O8 | 125.3° | 120.0° |
| O7 | P | O6 | HO6 | 45.7° | 180.0° |
| O7 | P | O8 | HO8 | 123.0° | 60.0° |
| O6 | P | O8 | HO8 | 0.5° | 60.0° |
| O8 | P | O6 | HO6 | 171.0° | 60.0° |
