DFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N5 | sing | 1.46Å | 1.46Å | |
| C1 | H11 | sing | 1.10Å | 1.10Å | |
| C1 | H12 | sing | 1.10Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.42Å | 1.43Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N5 | sing | 1.47Å | 1.45Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 108.9° | 112.6° |
| C2 | C1 | H11 | 109.7° | 110.3° |
| C2 | C1 | H12 | 109.8° | 109.0° |
| C1 | C2 | C3 | 110.8° | 110.6° |
| C1 | C2 | O2 | 110.1° | 109.1° |
| C1 | C2 | H2 | 109.3° | 110.9° |
| N5 | C1 | H11 | 109.6° | 110.2° |
| N5 | C1 | H12 | 109.8° | 109.1° |
| C1 | N5 | C5 | 118.6° | 111.4° |
| C1 | N5 | HN5 | 106.5° | 109.4° |
| H11 | C1 | H12 | 109.0° | 105.4° |
| C3 | C2 | O2 | 112.6° | 108.4° |
| C3 | C2 | H2 | 106.7° | 110.7° |
| C2 | C3 | C4 | 110.9° | 110.9° |
| C2 | C3 | O3 | 109.4° | 110.2° |
| C2 | C3 | H3 | 108.8° | 109.8° |
| O2 | C2 | H2 | 107.3° | 107.0° |
| C2 | O2 | HO2 | 109.5° | 106.5° |
| C4 | C3 | O3 | 110.2° | 109.1° |
| C4 | C3 | H3 | 108.0° | 110.0° |
| C3 | C4 | C5 | 110.5° | 110.5° |
| C3 | C4 | O4 | 109.5° | 110.0° |
| C3 | C4 | H4 | 108.3° | 109.8° |
| O3 | C3 | H3 | 109.6° | 106.8° |
| C3 | O3 | HO3 | 109.5° | 106.6° |
| C5 | C4 | O4 | 108.2° | 109.4° |
| C5 | C4 | H4 | 109.6° | 110.6° |
| C4 | C5 | C6 | 111.6° | 111.8° |
| C4 | C5 | N5 | 108.6° | 111.1° |
| C4 | C5 | H5 | 109.5° | 109.1° |
| O4 | C4 | H4 | 110.6° | 106.5° |
| C4 | O4 | HO4 | 109.5° | 106.3° |
| C6 | C5 | N5 | 112.0° | 108.5° |
| C6 | C5 | H5 | 105.9° | 107.4° |
| C5 | C6 | H61 | 109.5° | 110.6° |
| C5 | C6 | H62 | 109.5° | 110.6° |
| C5 | C6 | H63 | 109.5° | 110.6° |
| N5 | C5 | H5 | 109.2° | 108.9° |
| C5 | N5 | HN5 | 106.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 108.4° |
| H61 | C6 | H63 | 109.5° | 108.3° |
| H62 | C6 | H63 | 109.5° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | H11 | 120.0° | 123.7° |
| C2 | C1 | N5 | H12 | 120.2° | 121.0° |
| C2 | C1 | H11 | H12 | 120.2° | 117.5° |
| C1 | C2 | C3 | O2 | 123.8° | 119.6° |
| C1 | C2 | C3 | H2 | 118.8° | 123.4° |
| C1 | C2 | O2 | H2 | 118.8° | 120.1° |
| C1 | C2 | C3 | C4 | 55.7° | 52.3° |
| C1 | C2 | C3 | O3 | 177.4° | 173.2° |
| C1 | C2 | C3 | H3 | 62.9° | 69.5° |
| C2 | C1 | N5 | C5 | 56.1° | 57.9° |
| C1 | C2 | O2 | HO2 | 120.8° | 26.1° |
| C2 | C1 | N5 | HN5 | 176.1° | 179.1° |
| N5 | C1 | H11 | H12 | 120.2° | 117.6° |
| N5 | C1 | C2 | C3 | 52.6° | 54.7° |
| N5 | C1 | C2 | O2 | 177.8° | 173.9° |
| N5 | C1 | C2 | H2 | 64.6° | 68.5° |
| C1 | N5 | C5 | C4 | 56.2° | 58.4° |
| C1 | N5 | C5 | C6 | 179.9° | 178.3° |
| C1 | N5 | C5 | HN5 | 120.0° | 121.1° |
| C1 | N5 | C5 | H5 | 63.1° | 61.7° |
| H11 | C1 | C2 | C3 | 67.3° | 68.9° |
| H11 | C1 | C2 | O2 | 57.8° | 50.3° |
| H11 | C1 | C2 | H2 | 175.4° | 167.9° |
| H11 | C1 | N5 | C5 | 63.9° | 65.7° |
| H11 | C1 | N5 | HN5 | 56.1° | 55.4° |
| H12 | C1 | C2 | C3 | 172.9° | 175.8° |
| H12 | C1 | C2 | O2 | 62.0° | 65.0° |
| H12 | C1 | C2 | H2 | 55.7° | 52.6° |
| H12 | C1 | N5 | C5 | 176.3° | 179.0° |
| H12 | C1 | N5 | HN5 | 63.7° | 59.9° |
| C3 | C2 | O2 | H2 | 117.0° | 119.4° |
| C2 | C3 | C4 | O3 | 121.3° | 121.5° |
| C2 | C3 | C4 | H3 | 119.1° | 121.7° |
| C2 | C3 | O3 | H3 | 119.2° | 119.2° |
| C2 | C3 | C4 | C5 | 55.9° | 53.5° |
| C2 | C3 | C4 | O4 | 63.2° | 67.3° |
| C2 | C3 | C4 | H4 | 176.1° | 175.8° |
| C2 | C3 | O3 | HO3 | 64.4° | 57.5° |
| C3 | C2 | O2 | HO2 | 115.1° | 94.4° |
| O2 | C2 | C3 | C4 | 179.5° | 171.9° |
| O2 | C2 | C3 | O3 | 58.8° | 67.2° |
| O2 | C2 | C3 | H3 | 60.9° | 50.1° |
| H2 | C2 | C3 | C4 | 63.1° | 71.1° |
| H2 | C2 | C3 | O3 | 58.6° | 49.8° |
| H2 | C2 | C3 | H3 | 178.3° | 167.1° |
| H2 | C2 | O2 | HO2 | 2.0° | 146.2° |
| C4 | C3 | O3 | H3 | 118.6° | 118.8° |
| C3 | C4 | C5 | O4 | 119.9° | 121.2° |
| C3 | C4 | C5 | H4 | 119.3° | 121.9° |
| C3 | C4 | O4 | H4 | 119.3° | 118.9° |
| C3 | C4 | C5 | C6 | 177.4° | 177.7° |
| C3 | C4 | C5 | N5 | 53.5° | 56.4° |
| C3 | C4 | C5 | H5 | 65.7° | 63.6° |
| C3 | C4 | O4 | HO4 | 148.3° | 41.4° |
| C4 | C3 | O3 | HO3 | 57.8° | 179.5° |
| O3 | C3 | C4 | C5 | 177.2° | 175.0° |
| O3 | C3 | C4 | O4 | 58.0° | 54.2° |
| O3 | C3 | C4 | H4 | 62.7° | 62.7° |
| H3 | C3 | C4 | C5 | 63.2° | 68.2° |
| H3 | C3 | C4 | O4 | 177.7° | 171.0° |
| H3 | C3 | C4 | H4 | 56.9° | 54.1° |
| H3 | C3 | O3 | HO3 | 176.4° | 61.7° |
| C5 | C4 | O4 | H4 | 120.1° | 119.6° |
| C4 | C5 | C6 | N5 | 122.0° | 122.8° |
| C4 | C5 | C6 | H5 | 119.1° | 119.6° |
| C4 | C5 | N5 | H5 | 119.3° | 120.1° |
| C4 | C5 | C6 | H61 | 123.1° | 118.1° |
| C4 | C5 | C6 | H62 | 116.9° | 2.0° |
| C4 | C5 | C6 | H63 | 3.1° | 122.0° |
| C5 | C4 | O4 | HO4 | 27.7° | 80.1° |
| C4 | C5 | N5 | HN5 | 176.2° | 179.5° |
| O4 | C4 | C5 | C6 | 57.4° | 56.5° |
| O4 | C4 | C5 | N5 | 66.5° | 64.8° |
| O4 | C4 | C5 | H5 | 174.4° | 175.2° |
| H4 | C4 | C5 | C6 | 63.3° | 60.4° |
| H4 | C4 | C5 | N5 | 172.8° | 178.2° |
| H4 | C4 | C5 | H5 | 53.7° | 58.2° |
| H4 | C4 | O4 | HO4 | 92.4° | 160.4° |
| C6 | C5 | N5 | H5 | 117.0° | 116.6° |
| C5 | C6 | H61 | H62 | 120.0° | 121.4° |
| C5 | C6 | H61 | H63 | 120.0° | 121.3° |
| C5 | C6 | H62 | H63 | 120.0° | 121.3° |
| C6 | C5 | N5 | HN5 | 60.1° | 57.2° |
| N5 | C5 | C6 | H61 | 114.9° | 4.8° |
| N5 | C5 | C6 | H62 | 5.1° | 124.8° |
| N5 | C5 | C6 | H63 | 125.1° | 115.2° |
| H5 | C5 | C6 | H61 | 4.0° | 122.3° |
| H5 | C5 | C6 | H62 | 124.0° | 117.7° |
| H5 | C5 | C6 | H63 | 116.0° | 2.4° |
| H5 | C5 | N5 | HN5 | 56.9° | 59.4° |
| H61 | C6 | H62 | H63 | 120.0° | 117.3° |
