NDG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | sing | 1.46Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 113.2° | 109.4° |
| C2 | C1 | O1 | 111.3° | 109.5° |
| C2 | C1 | H1 | 105.4° | 109.4° |
| C1 | C2 | C3 | 111.9° | 109.1° |
| C1 | C2 | N2 | 110.2° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| O5 | C1 | O1 | 108.9° | 109.5° |
| O5 | C1 | H1 | 108.0° | 109.5° |
| C1 | O5 | C5 | 115.6° | 114.1° |
| O1 | C1 | H1 | 110.0° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C3 | C2 | N2 | 109.8° | 109.5° |
| C3 | C2 | H2 | 107.8° | 109.5° |
| C2 | C3 | C4 | 111.7° | 109.0° |
| C2 | C3 | O3 | 109.3° | 109.5° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| N2 | C2 | H2 | 109.7° | 109.6° |
| C2 | N2 | C7 | 120.7° | 120.0° |
| C2 | N2 | HN2 | 119.6° | 120.1° |
| C4 | C3 | O3 | 109.4° | 109.6° |
| C4 | C3 | H3 | 107.9° | 109.6° |
| C3 | C4 | C5 | 111.4° | 109.2° |
| C3 | C4 | O4 | 109.9° | 109.5° |
| C3 | C4 | H4 | 107.9° | 109.5° |
| O3 | C3 | H3 | 110.4° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C5 | C4 | O4 | 109.6° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C4 | C5 | O5 | 111.6° | 109.4° |
| C4 | C5 | H5 | 104.0° | 109.5° |
| O4 | C4 | H4 | 109.7° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 107.6° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | O6 | 111.2° | 109.5° |
| C5 | C6 | H61 | 108.9° | 109.5° |
| C5 | C6 | H62 | 108.5° | 109.5° |
| O5 | C5 | H5 | 111.2° | 109.4° |
| O6 | C6 | H61 | 108.9° | 109.4° |
| O6 | C6 | H62 | 108.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 110.9° | 109.5° |
| C8 | C7 | O7 | 119.7° | 120.0° |
| C8 | C7 | N2 | 117.4° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| O7 | C7 | N2 | 122.8° | 120.0° |
| C7 | N2 | HN2 | 119.6° | 120.0° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | O1 | 124.3° | 120.0° |
| C2 | C1 | O5 | H1 | 116.3° | 119.9° |
| C2 | C1 | O1 | H1 | 116.4° | 120.0° |
| C1 | C2 | C3 | N2 | 122.7° | 119.9° |
| C1 | C2 | C3 | H2 | 117.9° | 119.9° |
| C1 | C2 | N2 | H2 | 118.0° | 120.2° |
| C1 | C2 | C3 | C4 | 27.1° | 57.0° |
| C1 | C2 | C3 | O3 | 148.3° | 176.9° |
| C1 | C2 | C3 | H3 | 91.5° | 62.9° |
| C2 | C1 | O5 | C5 | 24.7° | 61.2° |
| C1 | C2 | N2 | C7 | 180.0° | 85.1° |
| C1 | C2 | N2 | HN2 | 0.0° | 95.0° |
| C2 | C1 | O1 | HO1 | 138.8° | 180.0° |
| O5 | C1 | O1 | H1 | 118.1° | 120.0° |
| O5 | C1 | C2 | C3 | 57.3° | 57.6° |
| O5 | C1 | C2 | N2 | 179.7° | 177.5° |
| O5 | C1 | C2 | H2 | 60.9° | 62.3° |
| C1 | O5 | C5 | C4 | 33.4° | 61.1° |
| C1 | O5 | C5 | C6 | 92.7° | 178.8° |
| C1 | O5 | C5 | H5 | 149.0° | 58.8° |
| O5 | C1 | O1 | HO1 | 95.8° | 60.1° |
| O1 | C1 | C2 | C3 | 65.8° | 62.4° |
| O1 | C1 | C2 | N2 | 56.6° | 57.5° |
| O1 | C1 | C2 | H2 | 176.0° | 177.7° |
| O1 | C1 | O5 | C5 | 99.7° | 58.8° |
| H1 | C1 | C2 | C3 | 175.1° | 177.6° |
| H1 | C1 | C2 | N2 | 62.5° | 62.6° |
| H1 | C1 | C2 | H2 | 56.9° | 57.7° |
| H1 | C1 | O5 | C5 | 141.0° | 178.9° |
| H1 | C1 | O1 | HO1 | 22.4° | 60.0° |
| C3 | C2 | N2 | H2 | 118.3° | 120.2° |
| C2 | C3 | C4 | O3 | 121.2° | 119.8° |
| C2 | C3 | C4 | H3 | 118.7° | 119.9° |
| C2 | C3 | O3 | H3 | 118.7° | 120.2° |
| C2 | C3 | C4 | C5 | 28.7° | 57.0° |
| C2 | C3 | C4 | O4 | 93.0° | 176.9° |
| C2 | C3 | C4 | H4 | 147.4° | 63.0° |
| C3 | C2 | N2 | C7 | 56.3° | 155.3° |
| C2 | C3 | O3 | HO3 | 161.7° | 180.0° |
| C3 | C2 | N2 | HN2 | 123.7° | 24.7° |
| N2 | C2 | C3 | C4 | 149.8° | 176.9° |
| N2 | C2 | C3 | O3 | 89.0° | 63.2° |
| N2 | C2 | C3 | H3 | 31.2° | 57.0° |
| C2 | N2 | C7 | C8 | 99.3° | 180.0° |
| C2 | N2 | C7 | O7 | 80.9° | 0.0° |
| C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 90.8° | 62.9° |
| H2 | C2 | C3 | O3 | 30.4° | 57.0° |
| H2 | C2 | C3 | H3 | 150.6° | 177.2° |
| H2 | C2 | N2 | C7 | 62.0° | 35.1° |
| H2 | C2 | N2 | HN2 | 118.0° | 144.8° |
| C4 | C3 | O3 | H3 | 118.6° | 120.3° |
| C3 | C4 | C5 | O4 | 121.9° | 119.9° |
| C3 | C4 | C5 | H4 | 118.5° | 119.9° |
| C3 | C4 | O4 | H4 | 118.5° | 120.1° |
| C3 | C4 | C5 | C6 | 59.7° | 177.6° |
| C3 | C4 | C5 | O5 | 62.6° | 57.6° |
| C3 | C4 | C5 | H5 | 177.5° | 62.3° |
| C4 | C3 | O3 | HO3 | 39.0° | 60.4° |
| C3 | C4 | O4 | HO4 | 64.0° | 180.0° |
| O3 | C3 | C4 | C5 | 92.4° | 176.8° |
| O3 | C3 | C4 | O4 | 145.8° | 63.3° |
| O3 | C3 | C4 | H4 | 26.2° | 56.9° |
| H3 | C3 | C4 | C5 | 147.4° | 62.8° |
| H3 | C3 | C4 | O4 | 25.7° | 57.0° |
| H3 | C3 | C4 | H4 | 94.0° | 177.2° |
| H3 | C3 | O3 | HO3 | 79.6° | 59.9° |
| C5 | C4 | O4 | H4 | 118.7° | 120.2° |
| C4 | C5 | C6 | O5 | 124.5° | 120.0° |
| C4 | C5 | C6 | H5 | 115.3° | 120.1° |
| C4 | C5 | O5 | H5 | 115.5° | 120.0° |
| C4 | C5 | C6 | O6 | 155.6° | 175.0° |
| C4 | C5 | C6 | H61 | 35.6° | 55.1° |
| C4 | C5 | C6 | H62 | 85.1° | 65.0° |
| C5 | C4 | O4 | HO4 | 58.7° | 60.3° |
| O4 | C4 | C5 | C6 | 178.4° | 62.5° |
| O4 | C4 | C5 | O5 | 59.3° | 177.5° |
| O4 | C4 | C5 | H5 | 60.6° | 57.6° |
| H4 | C4 | C5 | C6 | 58.7° | 57.6° |
| H4 | C4 | C5 | O5 | 178.9° | 62.3° |
| H4 | C4 | C5 | H5 | 59.1° | 177.8° |
| H4 | C4 | O4 | HO4 | 177.4° | 59.9° |
| C6 | C5 | O5 | H5 | 118.4° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 119.2° | 120.1° |
| C5 | C6 | H61 | H62 | 119.3° | 120.1° |
| C5 | C6 | O6 | HO6 | 113.7° | 180.0° |
| O5 | C5 | C6 | O6 | 79.9° | 65.1° |
| O5 | C5 | C6 | H61 | 160.1° | 175.0° |
| O5 | C5 | C6 | H62 | 39.4° | 55.0° |
| H5 | C5 | C6 | O6 | 40.3° | 54.9° |
| H5 | C5 | C6 | H61 | 79.7° | 65.0° |
| H5 | C5 | C6 | H62 | 159.6° | 174.9° |
| O6 | C6 | H61 | H62 | 119.3° | 120.0° |
| H61 | C6 | O6 | HO6 | 6.2° | 60.1° |
| H62 | C6 | O6 | HO6 | 127.0° | 59.9° |
| C8 | C7 | O7 | N2 | 179.8° | 179.9° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.1° |
| C8 | C7 | N2 | HN2 | 80.7° | 0.1° |
| O7 | C7 | C8 | H81 | 106.0° | 90.0° |
| O7 | C7 | C8 | H82 | 14.0° | 150.0° |
| O7 | C7 | C8 | H83 | 134.0° | 29.9° |
| O7 | C7 | N2 | HN2 | 99.1° | 180.0° |
| N2 | C7 | C8 | H81 | 73.8° | 90.0° |
| N2 | C7 | C8 | H82 | 166.2° | 29.9° |
| N2 | C7 | C8 | H83 | 46.2° | 150.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
