DMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.60Å | |
| C4 | C5 | sing | 1.53Å | 1.58Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.59Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | N5 | sing | 1.47Å | 1.46Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| N5 | C5 | sing | 1.47Å | 1.56Å | |
| N5 | HN5 | sing | 1.01Å | 1.02Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 104.2° | 109.5° |
| O4 | C4 | C5 | 104.8° | 109.6° |
| O4 | C4 | H4 | 117.0° | 109.5° |
| C4 | O4 | HO4 | 104.2° | 106.9° |
| C3 | C4 | C5 | 113.1° | 109.2° |
| C3 | C4 | H4 | 109.1° | 109.5° |
| C4 | C3 | O3 | 114.4° | 109.7° |
| C4 | C3 | C2 | 110.0° | 108.9° |
| C4 | C3 | H3 | 105.4° | 109.6° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C4 | C5 | N5 | 103.6° | 109.8° |
| C4 | C5 | C6 | 113.6° | 109.4° |
| C4 | C5 | H5 | 111.3° | 109.4° |
| O3 | C3 | C2 | 108.5° | 109.5° |
| O3 | C3 | H3 | 106.9° | 109.5° |
| C3 | O3 | HO3 | 114.4° | 106.8° |
| C2 | C3 | H3 | 111.6° | 109.6° |
| C3 | C2 | O2 | 109.9° | 109.6° |
| C3 | C2 | C1 | 109.5° | 109.1° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| O2 | C2 | C1 | 111.2° | 109.5° |
| O2 | C2 | H2 | 108.0° | 109.6° |
| C2 | O2 | HO2 | 110.0° | 106.8° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C2 | C1 | N5 | 105.3° | 109.7° |
| C2 | C1 | H11 | 113.8° | 109.4° |
| C2 | C1 | H12 | 113.8° | 109.4° |
| N5 | C1 | H11 | 113.8° | 109.4° |
| N5 | C1 | H12 | 113.8° | 109.5° |
| C1 | N5 | C5 | 119.9° | 107.4° |
| C1 | N5 | HN5 | 108.4° | 106.7° |
| H11 | C1 | H12 | 96.6° | 109.4° |
| C5 | N5 | HN5 | 108.5° | 106.7° |
| N5 | C5 | C6 | 111.1° | 109.5° |
| N5 | C5 | H5 | 113.8° | 109.4° |
| C6 | C5 | H5 | 103.8° | 109.4° |
| C5 | C6 | O6 | 141.6° | 109.5° |
| C5 | C6 | H61 | 101.4° | 109.4° |
| C5 | C6 | H62 | 101.4° | 109.5° |
| O6 | C6 | H61 | 101.4° | 109.5° |
| O6 | C6 | H62 | 101.4° | 109.5° |
| C6 | O6 | HO6 | 141.6° | 106.8° |
| H61 | C6 | H62 | 106.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 113.3° | 120.1° |
| O4 | C4 | C3 | H4 | 125.7° | 120.0° |
| O4 | C4 | C5 | H4 | 125.8° | 120.1° |
| O4 | C4 | C3 | O3 | 179.2° | 64.4° |
| O4 | C4 | C3 | C2 | 58.4° | 175.7° |
| O4 | C4 | C3 | H3 | 62.0° | 55.8° |
| O4 | C4 | C5 | N5 | 61.7° | 178.6° |
| O4 | C4 | C5 | C6 | 177.7° | 58.5° |
| O4 | C4 | C5 | H5 | 61.0° | 61.3° |
| C3 | C4 | C5 | H4 | 121.3° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C4 | C3 | O3 | C2 | 123.2° | 119.5° |
| C4 | C3 | O3 | H3 | 116.3° | 120.3° |
| C4 | C3 | C2 | H3 | 116.6° | 119.8° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.4° |
| C4 | C3 | C2 | O2 | 179.0° | 64.3° |
| C4 | C3 | C2 | C1 | 56.5° | 55.6° |
| C4 | C3 | C2 | H2 | 62.4° | 175.5° |
| C3 | C4 | C5 | N5 | 51.2° | 61.4° |
| C3 | C4 | C5 | C6 | 69.4° | 178.5° |
| C3 | C4 | C5 | H5 | 173.9° | 58.6° |
| C5 | C4 | O4 | HO4 | 60.9° | 179.7° |
| C5 | C4 | C3 | O3 | 67.6° | 175.5° |
| C5 | C4 | C3 | C2 | 54.8° | 55.6° |
| C5 | C4 | C3 | H3 | 175.3° | 64.2° |
| C4 | C5 | N5 | C1 | 61.5° | 65.7° |
| C4 | C5 | N5 | C6 | 122.3° | 120.1° |
| C4 | C5 | N5 | H5 | 121.0° | 120.0° |
| C4 | C5 | N5 | HN5 | 63.7° | 179.7° |
| C4 | C5 | C6 | H5 | 121.0° | 119.8° |
| C4 | C5 | C6 | O6 | 168.9° | 179.8° |
| C4 | C5 | C6 | H61 | 43.6° | 60.2° |
| C4 | C5 | C6 | H62 | 65.9° | 59.8° |
| H4 | C4 | O4 | HO4 | 59.5° | 60.1° |
| H4 | C4 | C3 | O3 | 53.5° | 55.6° |
| H4 | C4 | C3 | C2 | 175.9° | 64.3° |
| H4 | C4 | C3 | H3 | 63.7° | 175.9° |
| H4 | C4 | C5 | N5 | 172.5° | 58.5° |
| H4 | C4 | C5 | C6 | 51.9° | 61.7° |
| H4 | C4 | C5 | H5 | 64.8° | 178.5° |
| O3 | C3 | C2 | H3 | 117.6° | 120.2° |
| O3 | C3 | C2 | O2 | 53.1° | 55.7° |
| O3 | C3 | C2 | C1 | 69.3° | 175.6° |
| O3 | C3 | C2 | H2 | 171.8° | 64.5° |
| C2 | C3 | O3 | HO3 | 56.8° | 59.9° |
| C3 | C2 | O2 | C1 | 121.5° | 119.7° |
| C3 | C2 | O2 | H2 | 119.7° | 120.2° |
| C3 | C2 | C1 | H2 | 119.7° | 119.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.8° |
| C3 | C2 | C1 | N5 | 58.7° | 61.4° |
| C3 | C2 | C1 | H11 | 66.6° | 58.7° |
| C3 | C2 | C1 | H12 | 175.9° | 178.5° |
| H3 | C3 | O3 | HO3 | 63.7° | 60.2° |
| H3 | C3 | C2 | O2 | 64.4° | 175.8° |
| H3 | C3 | C2 | C1 | 173.1° | 64.2° |
| H3 | C3 | C2 | H2 | 54.2° | 55.6° |
| O2 | C2 | C1 | H2 | 118.6° | 120.2° |
| O2 | C2 | C1 | N5 | 179.6° | 58.6° |
| O2 | C2 | C1 | H11 | 55.1° | 178.7° |
| O2 | C2 | C1 | H12 | 54.3° | 61.5° |
| C1 | C2 | O2 | HO2 | 58.5° | 60.1° |
| C2 | C1 | N5 | H11 | 125.2° | 120.1° |
| C2 | C1 | N5 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 119.6° | 119.8° |
| C2 | C1 | N5 | C5 | 66.0° | 65.7° |
| C2 | C1 | N5 | HN5 | 59.2° | 179.8° |
| H2 | C2 | O2 | HO2 | 60.3° | 60.1° |
| H2 | C2 | C1 | N5 | 61.0° | 178.7° |
| H2 | C2 | C1 | H11 | 173.7° | 61.2° |
| H2 | C2 | C1 | H12 | 64.3° | 58.6° |
| N5 | C1 | H11 | H12 | 119.7° | 119.9° |
| C1 | N5 | C5 | HN5 | 125.2° | 114.1° |
| C1 | N5 | C5 | C6 | 60.8° | 174.2° |
| C1 | N5 | C5 | H5 | 177.5° | 54.3° |
| H11 | C1 | N5 | C5 | 59.2° | 54.4° |
| H11 | C1 | N5 | HN5 | 175.5° | 59.7° |
| H12 | C1 | N5 | C5 | 168.7° | 174.3° |
| H12 | C1 | N5 | HN5 | 66.0° | 60.2° |
| N5 | C5 | C6 | H5 | 122.7° | 119.9° |
| N5 | C5 | C6 | O6 | 74.8° | 59.8° |
| N5 | C5 | C6 | H61 | 159.9° | 60.1° |
| N5 | C5 | C6 | H62 | 50.4° | 179.9° |
| HN5 | N5 | C5 | C6 | 174.0° | 60.1° |
| HN5 | N5 | C5 | H5 | 57.3° | 59.7° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 105.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | C6 | O6 | 47.9° | 60.0° |
| H5 | C5 | C6 | H61 | 77.4° | 180.0° |
| H5 | C5 | C6 | H62 | 173.1° | 60.0° |
| O6 | C6 | H61 | H62 | 105.6° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
