NIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| N1 | H1N1 | sing | 0.97Å | 1.02Å | |
| N1 | H1N2 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.53Å | 1.38Å | |
| C4 | N9 | sing | 1.47Å | 1.37Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C5 | C4N | sing | 1.51Å | 1.41Å | |
| C5 | H55 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | doub | 1.21Å | 1.21Å | |
| C8 | N9 | sing | 1.47Å | 1.39Å | |
| C8 | C5N | sing | 1.50Å | 1.34Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| N9 | C1' | sing | 1.47Å | 1.42Å | |
| C1' | C2' | sing | 1.55Å | 1.45Å | |
| C1' | O4' | sing | 1.44Å | 1.38Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.55Å | 1.54Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HB | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.54Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| C4N | C5N | doub | 1.30Å | 1.41Å | |
| C4N | H4N | sing | 1.08Å | 1.10Å | |
| O3' | HA | sing | 0.97Å | 0.95Å | |
| C4' | O4' | sing | 1.43Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.49Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| C5N | H5N | sing | 1.08Å | 1.10Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C5' | H5'3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | H1N1 | 114.8° | 120.0° |
| C6 | N1 | H1N2 | 122.3° | 120.0° |
| N1 | C6 | C5 | 114.8° | 120.0° |
| N1 | C6 | O6 | 122.3° | 120.0° |
| H1N1 | N1 | H1N2 | 122.8° | 120.0° |
| C5 | C4 | N9 | 121.3° | 108.7° |
| C5 | C4 | H4 | 108.0° | 109.6° |
| C5 | C4 | H41 | 108.0° | 109.7° |
| C4 | C5 | C6 | 121.8° | 109.6° |
| C4 | C5 | C4N | 120.7° | 109.4° |
| C4 | C5 | H55 | 30.1° | 109.5° |
| N9 | C4 | H4 | 108.0° | 109.5° |
| N9 | C4 | H41 | 107.9° | 109.6° |
| C4 | N9 | C8 | 121.1° | 106.6° |
| C4 | N9 | C1' | 111.4° | 106.7° |
| H4 | C4 | H41 | 101.9° | 109.7° |
| C6 | C5 | C4N | 117.4° | 109.5° |
| C6 | C5 | H55 | 105.7° | 109.5° |
| C5 | C6 | O6 | 122.8° | 120.0° |
| C4N | C5 | H55 | 129.8° | 109.4° |
| C5 | C4N | C5N | 112.9° | 121.9° |
| C5 | C4N | H4N | 123.5° | 119.1° |
| N9 | C8 | C5N | 114.9° | 110.6° |
| N9 | C8 | H8 | 110.2° | 109.3° |
| N9 | C8 | H81 | 110.2° | 109.2° |
| C8 | N9 | C1' | 127.5° | 106.7° |
| C5N | C8 | H8 | 110.3° | 109.2° |
| C5N | C8 | H81 | 110.3° | 109.3° |
| C8 | C5N | C4N | 129.0° | 123.0° |
| C8 | C5N | H5N | 115.5° | 118.5° |
| H8 | C8 | H81 | 100.0° | 109.2° |
| N9 | C1' | C2' | 138.7° | 110.4° |
| N9 | C1' | O4' | 110.8° | 110.3° |
| N9 | C1' | H1' | 91.2° | 110.2° |
| C2' | C1' | O4' | 110.3° | 105.1° |
| C2' | C1' | H1' | 91.2° | 110.3° |
| C1' | C2' | O2' | 115.4° | 111.2° |
| C1' | C2' | C3' | 104.6° | 101.0° |
| C1' | C2' | H2' | 107.0° | 111.1° |
| O4' | C1' | H1' | 91.2° | 110.3° |
| C1' | O4' | C4' | 109.1° | 110.0° |
| O2' | C2' | C3' | 115.2° | 111.1° |
| O2' | C2' | H2' | 107.1° | 111.0° |
| C2' | O2' | HB | 115.2° | 106.8° |
| C3' | C2' | H2' | 107.1° | 111.2° |
| C2' | C3' | O3' | 110.1° | 110.8° |
| C2' | C3' | C4' | 104.0° | 102.2° |
| C2' | C3' | H3' | 112.4° | 110.8° |
| O3' | C3' | C4' | 105.0° | 111.2° |
| O3' | C3' | H3' | 112.4° | 110.8° |
| C3' | O3' | HA | 105.0° | 106.8° |
| C4' | C3' | H3' | 112.4° | 110.8° |
| C3' | C4' | O4' | 103.1° | 107.6° |
| C3' | C4' | C5' | 122.3° | 109.8° |
| C3' | C4' | H4' | 107.1° | 109.8° |
| C5N | C4N | H4N | 123.5° | 119.0° |
| C4N | C5N | H5N | 115.5° | 118.5° |
| O4' | C4' | C5' | 109.3° | 109.9° |
| O4' | C4' | H4' | 107.1° | 109.8° |
| C5' | C4' | H4' | 107.1° | 109.8° |
| C4' | C5' | H5'1 | 109.3° | 109.5° |
| C4' | C5' | H5'2 | 112.3° | 109.5° |
| C4' | C5' | H5'3 | 112.3° | 109.5° |
| H5'1 | C5' | H5'2 | 112.2° | 109.5° |
| H5'1 | C5' | H5'3 | 112.3° | 109.4° |
| H5'2 | C5' | H5'3 | 98.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | H1N1 | H1N2 | 177.8° | 180.0° |
| N1 | C6 | C5 | C4 | 39.4° | 179.9° |
| N1 | C6 | C5 | O6 | 177.8° | 180.0° |
| N1 | C6 | C5 | C4N | 139.3° | 59.9° |
| N1 | C6 | C5 | H55 | 67.3° | 60.0° |
| H1N1 | N1 | C6 | C5 | 180.0° | 0.0° |
| H1N1 | N1 | C6 | O6 | 2.2° | 180.0° |
| H1N2 | N1 | C6 | C5 | 2.2° | 180.0° |
| H1N2 | N1 | C6 | O6 | 180.0° | 0.0° |
| C5 | C4 | N9 | H4 | 125.2° | 119.7° |
| C5 | C4 | N9 | H41 | 125.3° | 119.9° |
| C5 | C4 | H4 | H41 | 113.6° | 120.4° |
| C4 | C5 | C6 | C4N | 178.7° | 120.0° |
| C4 | C5 | C6 | H55 | 27.9° | 120.1° |
| C4 | C5 | C4N | H55 | 35.4° | 119.9° |
| C4 | C5 | C6 | O6 | 138.4° | 0.1° |
| C5 | C4 | N9 | C8 | 2.2° | 72.1° |
| C5 | C4 | N9 | C1' | 177.4° | 174.2° |
| C4 | C5 | C4N | C5N | 0.1° | 15.1° |
| C4 | C5 | C4N | H4N | 179.8° | 164.8° |
| N9 | C4 | H4 | H41 | 113.6° | 120.4° |
| N9 | C4 | C5 | C6 | 179.2° | 170.6° |
| N9 | C4 | C5 | C4N | 2.1° | 50.5° |
| N9 | C4 | C5 | H55 | 115.1° | 69.4° |
| C4 | N9 | C8 | C1' | 179.6° | 113.8° |
| C4 | N9 | C8 | C5N | 0.1° | 54.9° |
| C4 | N9 | C8 | H8 | 125.4° | 175.1° |
| C4 | N9 | C8 | H81 | 125.2° | 65.4° |
| C4 | N9 | C1' | C2' | 161.5° | 179.4° |
| C4 | N9 | C1' | O4' | 13.5° | 63.6° |
| C4 | N9 | C1' | H1' | 105.3° | 58.5° |
| H4 | C4 | C5 | C6 | 55.6° | 50.9° |
| H4 | C4 | C5 | C4N | 123.1° | 69.2° |
| H4 | C4 | C5 | H55 | 119.6° | 170.9° |
| H4 | C4 | N9 | C8 | 123.0° | 47.6° |
| H4 | C4 | N9 | C1' | 57.4° | 66.1° |
| H41 | C4 | C5 | C6 | 53.9° | 69.6° |
| H41 | C4 | C5 | C4N | 127.4° | 170.4° |
| H41 | C4 | C5 | H55 | 10.1° | 50.5° |
| H41 | C4 | N9 | C8 | 127.5° | 168.0° |
| H41 | C4 | N9 | C1' | 52.1° | 54.3° |
| C6 | C5 | C4N | H55 | 145.9° | 120.0° |
| C6 | C5 | C4N | C5N | 178.6° | 135.2° |
| C6 | C5 | C4N | H4N | 1.4° | 44.8° |
| C4N | C5 | C6 | O6 | 42.9° | 120.0° |
| C5 | C4N | C5N | C8 | 2.8° | 0.1° |
| C5 | C4N | C5N | H4N | 180.0° | 179.9° |
| C5 | C4N | C5N | H5N | 177.2° | 179.9° |
| H55 | C5 | C6 | O6 | 110.5° | 120.0° |
| H55 | C5 | C4N | C5N | 35.6° | 104.8° |
| H55 | C5 | C4N | H4N | 144.4° | 75.2° |
| N9 | C8 | C5N | H8 | 125.3° | 120.3° |
| N9 | C8 | C5N | H81 | 125.2° | 120.2° |
| N9 | C8 | H8 | H81 | 116.0° | 119.4° |
| C8 | N9 | C1' | C2' | 18.1° | 66.9° |
| C8 | N9 | C1' | O4' | 166.9° | 177.3° |
| C8 | N9 | C1' | H1' | 75.1° | 55.2° |
| N9 | C8 | C5N | C4N | 2.7° | 20.3° |
| N9 | C8 | C5N | H5N | 177.3° | 159.8° |
| C5N | C8 | H8 | H81 | 116.1° | 119.5° |
| C5N | C8 | N9 | C1' | 179.6° | 168.6° |
| C8 | C5N | C4N | H5N | 180.0° | 179.9° |
| C8 | C5N | C4N | H4N | 177.2° | 179.8° |
| H8 | C8 | N9 | C1' | 55.1° | 71.1° |
| H8 | C8 | C5N | C4N | 128.0° | 140.6° |
| H8 | C8 | C5N | H5N | 52.0° | 39.5° |
| H81 | C8 | N9 | C1' | 54.4° | 48.4° |
| H81 | C8 | C5N | C4N | 122.5° | 100.0° |
| H81 | C8 | C5N | H5N | 57.5° | 79.9° |
| N9 | C1' | C2' | O4' | 175.0° | 118.9° |
| N9 | C1' | C2' | H1' | 93.2° | 122.1° |
| N9 | C1' | O4' | H1' | 91.8° | 122.0° |
| N9 | C1' | C2' | O2' | 53.0° | 37.4° |
| N9 | C1' | C2' | C3' | 179.4° | 155.3° |
| N9 | C1' | C2' | H2' | 66.0° | 86.7° |
| N9 | C1' | O4' | C4' | 160.0° | 143.5° |
| C2' | C1' | O4' | H1' | 91.7° | 118.9° |
| C1' | C2' | O2' | C3' | 122.1° | 111.6° |
| C1' | C2' | O2' | H2' | 119.0° | 124.2° |
| C1' | C2' | C3' | H2' | 113.3° | 117.9° |
| C1' | C2' | O2' | HB | 57.9° | 180.0° |
| C1' | C2' | C3' | O3' | 99.2° | 152.6° |
| C1' | C2' | C3' | C4' | 12.8° | 34.0° |
| C1' | C2' | C3' | H3' | 134.7° | 84.0° |
| C2' | C1' | O4' | C4' | 23.6° | 24.5° |
| O4' | C1' | C2' | O2' | 122.0° | 81.5° |
| O4' | C1' | C2' | C3' | 5.6° | 36.4° |
| O4' | C1' | C2' | H2' | 119.0° | 154.4° |
| C1' | O4' | C4' | C3' | 30.7° | 1.8° |
| C1' | O4' | C4' | C5' | 100.9° | 117.8° |
| C1' | O4' | C4' | H4' | 143.4° | 121.3° |
| H1' | C1' | C2' | O2' | 146.2° | 159.5° |
| H1' | C1' | C2' | C3' | 86.2° | 82.5° |
| H1' | C1' | C2' | H2' | 27.2° | 35.4° |
| H1' | C1' | O4' | C4' | 68.2° | 94.5° |
| O2' | C2' | C3' | H2' | 118.9° | 124.1° |
| O2' | C2' | C3' | O3' | 28.5° | 34.6° |
| O2' | C2' | C3' | C4' | 140.6° | 83.9° |
| O2' | C2' | C3' | H3' | 97.6° | 158.0° |
| C3' | C2' | O2' | HB | 180.0° | 68.4° |
| C2' | C3' | O3' | C4' | 111.4° | 112.9° |
| C2' | C3' | O3' | H3' | 126.1° | 123.4° |
| C2' | C3' | C4' | H3' | 121.8° | 118.1° |
| C2' | C3' | O3' | HA | 68.6° | 180.0° |
| C2' | C3' | C4' | O4' | 25.7° | 21.2° |
| C2' | C3' | C4' | C5' | 97.6° | 140.8° |
| C2' | C3' | C4' | H4' | 138.5° | 98.3° |
| H2' | C2' | O2' | HB | 61.1° | 55.8° |
| H2' | C2' | C3' | O3' | 147.5° | 89.5° |
| H2' | C2' | C3' | C4' | 100.5° | 152.0° |
| H2' | C2' | C3' | H3' | 21.3° | 33.9° |
| O3' | C3' | C4' | H3' | 122.5° | 123.6° |
| O3' | C3' | C4' | O4' | 90.0° | 139.5° |
| O3' | C3' | C4' | C5' | 146.7° | 100.9° |
| O3' | C3' | C4' | H4' | 22.8° | 20.0° |
| C4' | C3' | O3' | HA | 180.0° | 67.1° |
| C3' | C4' | O4' | C5' | 131.6° | 119.6° |
| C3' | C4' | O4' | H4' | 112.8° | 119.5° |
| C3' | C4' | C5' | H4' | 123.9° | 120.9° |
| C3' | C4' | C5' | H5'1 | 59.6° | 179.8° |
| C3' | C4' | C5' | H5'2 | 175.1° | 60.1° |
| C3' | C4' | C5' | H5'3 | 65.6° | 59.8° |
| H3' | C3' | O3' | HA | 57.5° | 56.6° |
| H3' | C3' | C4' | O4' | 147.5° | 96.9° |
| H3' | C3' | C4' | C5' | 24.2° | 22.7° |
| H3' | C3' | C4' | H4' | 99.7° | 143.6° |
| H4N | C4N | C5N | H5N | 2.8° | 0.1° |
| O4' | C4' | C5' | H4' | 115.7° | 120.9° |
| O4' | C4' | C5' | H5'1 | 180.0° | 61.6° |
| O4' | C4' | C5' | H5'2 | 54.8° | 178.4° |
| O4' | C4' | C5' | H5'3 | 54.7° | 58.4° |
| C4' | C5' | H5'1 | H5'2 | 125.3° | 120.1° |
| C4' | C5' | H5'1 | H5'3 | 125.3° | 120.0° |
| C4' | C5' | H5'2 | H5'3 | 118.2° | 120.0° |
| H4' | C4' | C5' | H5'1 | 64.3° | 59.3° |
| H4' | C4' | C5' | H5'2 | 60.9° | 60.7° |
| H4' | C4' | C5' | H5'3 | 170.4° | 179.3° |
| H5'1 | C5' | H5'2 | H5'3 | 118.2° | 120.0° |
