DIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.29Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.54Å | 1.57Å | |
| C2 | N5 | sing | 1.49Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | N5 | sing | 1.49Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.35Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.5° | 109.5° |
| O1 | C1 | H11 | 108.3° | 109.5° |
| O1 | C1 | H12 | 108.2° | 109.4° |
| C1 | O1 | HO1 | 120.5° | 106.8° |
| C2 | C1 | H11 | 108.2° | 109.6° |
| C2 | C1 | H12 | 108.2° | 109.4° |
| C1 | C2 | C3 | 109.8° | 110.4° |
| C1 | C2 | N5 | 119.2° | 110.4° |
| C1 | C2 | H2 | 100.0° | 110.3° |
| H11 | C1 | H12 | 101.7° | 109.4° |
| C3 | C2 | N5 | 99.4° | 104.7° |
| C3 | C2 | H2 | 119.5° | 110.4° |
| C2 | C3 | O3 | 111.8° | 110.4° |
| C2 | C3 | C4 | 103.7° | 105.0° |
| C2 | C3 | H3 | 113.3° | 110.5° |
| N5 | C2 | H2 | 110.2° | 110.5° |
| C2 | N5 | C5 | 107.3° | 104.2° |
| C2 | N5 | HN5 | 113.1° | 106.7° |
| O3 | C3 | C4 | 113.7° | 110.4° |
| O3 | C3 | H3 | 103.3° | 110.3° |
| C3 | O3 | HO3 | 111.8° | 106.8° |
| C4 | C3 | H3 | 111.3° | 110.3° |
| C3 | C4 | O4 | 112.6° | 110.4° |
| C3 | C4 | C5 | 106.8° | 105.1° |
| C3 | C4 | H4 | 112.5° | 110.3° |
| O4 | C4 | C5 | 117.5° | 110.4° |
| O4 | C4 | H4 | 100.4° | 110.3° |
| C4 | O4 | HO4 | 112.7° | 106.8° |
| C5 | C4 | H4 | 107.0° | 110.3° |
| C4 | C5 | C6 | 113.6° | 110.6° |
| C4 | C5 | N5 | 103.2° | 104.6° |
| C4 | C5 | H5 | 111.6° | 110.3° |
| C6 | C5 | N5 | 111.1° | 110.4° |
| C6 | C5 | H5 | 103.7° | 110.4° |
| C5 | C6 | O6 | 118.5° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.4° |
| C5 | C6 | H62 | 109.0° | 109.4° |
| N5 | C5 | H5 | 114.0° | 110.4° |
| C5 | N5 | HN5 | 113.0° | 106.7° |
| O6 | C6 | H61 | 108.9° | 109.5° |
| O6 | C6 | H62 | 108.9° | 109.5° |
| C6 | O6 | HO6 | 118.5° | 106.8° |
| H61 | C6 | H62 | 101.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.3° | 120.1° |
| O1 | C1 | C2 | H12 | 125.2° | 119.9° |
| O1 | C1 | H11 | H12 | 113.9° | 119.9° |
| O1 | C1 | C2 | C3 | 172.4° | 178.3° |
| O1 | C1 | C2 | N5 | 58.8° | 63.0° |
| O1 | C1 | C2 | H2 | 61.1° | 59.4° |
| C2 | C1 | H11 | H12 | 113.9° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N5 | 125.8° | 118.8° |
| C1 | C2 | C3 | H2 | 114.5° | 122.2° |
| C1 | C2 | N5 | H2 | 114.6° | 122.3° |
| C1 | C2 | C3 | O3 | 37.1° | 23.7° |
| C1 | C2 | C3 | C4 | 160.0° | 142.7° |
| C1 | C2 | C3 | H3 | 79.1° | 98.5° |
| C1 | C2 | N5 | C5 | 164.1° | 158.2° |
| C1 | C2 | N5 | HN5 | 70.6° | 89.1° |
| H11 | C1 | O1 | HO1 | 54.8° | 59.9° |
| H11 | C1 | C2 | C3 | 62.3° | 61.7° |
| H11 | C1 | C2 | N5 | 175.9° | 176.9° |
| H11 | C1 | C2 | H2 | 64.2° | 60.7° |
| H12 | C1 | O1 | HO1 | 54.8° | 60.1° |
| H12 | C1 | C2 | C3 | 47.2° | 58.3° |
| H12 | C1 | C2 | N5 | 66.4° | 56.9° |
| H12 | C1 | C2 | H2 | 173.7° | 179.3° |
| C3 | C2 | N5 | H2 | 126.3° | 118.9° |
| C2 | C3 | O3 | C4 | 117.1° | 115.6° |
| C2 | C3 | O3 | H3 | 122.1° | 122.3° |
| C2 | C3 | C4 | H3 | 122.2° | 119.0° |
| C2 | C3 | O3 | HO3 | 179.9° | 177.0° |
| C2 | C3 | C4 | O4 | 117.6° | 119.0° |
| C2 | C3 | C4 | C5 | 12.8° | 0.0° |
| C2 | C3 | C4 | H4 | 129.9° | 118.9° |
| C3 | C2 | N5 | C5 | 45.1° | 39.5° |
| C3 | C2 | N5 | HN5 | 170.3° | 152.1° |
| N5 | C2 | C3 | O3 | 88.8° | 95.1° |
| N5 | C2 | C3 | C4 | 34.2° | 23.8° |
| N5 | C2 | C3 | H3 | 155.1° | 142.6° |
| C2 | N5 | C5 | C4 | 37.9° | 39.4° |
| C2 | N5 | C5 | C6 | 160.0° | 158.4° |
| C2 | N5 | C5 | HN5 | 125.3° | 112.7° |
| C2 | N5 | C5 | H5 | 83.3° | 79.3° |
| H2 | C2 | C3 | O3 | 151.5° | 146.0° |
| H2 | C2 | C3 | C4 | 85.5° | 95.1° |
| H2 | C2 | C3 | H3 | 35.4° | 23.7° |
| H2 | C2 | N5 | C5 | 81.3° | 79.4° |
| H2 | C2 | N5 | HN5 | 44.0° | 33.2° |
| O3 | C3 | C4 | H3 | 116.2° | 122.1° |
| O3 | C3 | C4 | O4 | 120.8° | 122.0° |
| O3 | C3 | C4 | C5 | 108.9° | 119.0° |
| O3 | C3 | C4 | H4 | 8.2° | 0.1° |
| C4 | C3 | O3 | HO3 | 62.9° | 61.4° |
| C3 | C4 | O4 | C5 | 124.7° | 115.7° |
| C3 | C4 | O4 | H4 | 119.8° | 122.2° |
| C3 | C4 | C5 | H4 | 120.6° | 118.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 64.3° |
| C3 | C4 | C5 | C6 | 134.0° | 142.7° |
| C3 | C4 | C5 | N5 | 13.6° | 23.8° |
| C3 | C4 | C5 | H5 | 109.2° | 94.9° |
| H3 | C3 | O3 | HO3 | 57.9° | 60.7° |
| H3 | C3 | C4 | O4 | 4.6° | 0.0° |
| H3 | C3 | C4 | C5 | 135.0° | 119.0° |
| H3 | C3 | C4 | H4 | 107.9° | 122.2° |
| O4 | C4 | C5 | H4 | 111.8° | 122.1° |
| O4 | C4 | C5 | C6 | 98.4° | 98.3° |
| O4 | C4 | C5 | N5 | 141.2° | 142.9° |
| O4 | C4 | C5 | H5 | 18.4° | 24.2° |
| C5 | C4 | O4 | HO4 | 55.2° | 180.0° |
| C4 | C5 | C6 | N5 | 115.8° | 115.3° |
| C4 | C5 | C6 | H5 | 121.3° | 122.4° |
| C4 | C5 | N5 | H5 | 121.2° | 118.7° |
| C4 | C5 | C6 | O6 | 88.2° | 176.7° |
| C4 | C5 | C6 | H61 | 146.5° | 63.3° |
| C4 | C5 | C6 | H62 | 37.1° | 56.7° |
| C4 | C5 | N5 | HN5 | 163.2° | 152.1° |
| H4 | C4 | O4 | HO4 | 60.2° | 57.9° |
| H4 | C4 | C5 | C6 | 13.3° | 23.8° |
| H4 | C4 | C5 | N5 | 107.0° | 95.0° |
| H4 | C4 | C5 | H5 | 130.1° | 146.3° |
| C6 | C5 | N5 | H5 | 116.7° | 122.3° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 114.7° | 119.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | N5 | HN5 | 74.7° | 88.9° |
| N5 | C5 | C6 | O6 | 27.6° | 61.4° |
| N5 | C5 | C6 | H61 | 97.6° | 178.6° |
| N5 | C5 | C6 | H62 | 152.9° | 58.6° |
| H5 | C5 | C6 | O6 | 150.5° | 60.9° |
| H5 | C5 | C6 | H61 | 25.3° | 59.1° |
| H5 | C5 | C6 | H62 | 84.2° | 179.1° |
| H5 | C5 | N5 | HN5 | 42.0° | 33.4° |
| O6 | C6 | H61 | H62 | 114.6° | 120.1° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
