NGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | N2 | sing | 1.46Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | O7 | doub | 1.21Å | 1.25Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 103.3° | 109.5° |
| C2 | C1 | O5 | 110.3° | 109.4° |
| C2 | C1 | H1 | 114.3° | 109.5° |
| C1 | C2 | C3 | 109.1° | 109.1° |
| C1 | C2 | N2 | 106.6° | 109.6° |
| C1 | C2 | H2 | 115.4° | 109.6° |
| O1 | C1 | O5 | 113.4° | 109.5° |
| O1 | C1 | H1 | 111.3° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O5 | C1 | H1 | 104.5° | 109.4° |
| C1 | O5 | C5 | 111.7° | 114.1° |
| C3 | C2 | N2 | 118.7° | 109.5° |
| C3 | C2 | H2 | 102.4° | 109.5° |
| C2 | C3 | C4 | 112.4° | 109.1° |
| C2 | C3 | O3 | 109.5° | 109.5° |
| C2 | C3 | H3 | 106.7° | 109.5° |
| N2 | C2 | H2 | 105.0° | 109.6° |
| C2 | N2 | C7 | 119.7° | 120.0° |
| C2 | N2 | HN2 | 120.1° | 120.0° |
| C4 | C3 | O3 | 106.9° | 109.6° |
| C4 | C3 | H3 | 109.3° | 109.6° |
| C3 | C4 | C5 | 106.8° | 109.1° |
| C3 | C4 | O4 | 108.2° | 109.5° |
| C3 | C4 | H4 | 113.2° | 109.6° |
| O3 | C3 | H3 | 112.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 112.7° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.5° |
| C4 | C5 | C6 | 116.0° | 109.5° |
| C4 | C5 | O5 | 109.8° | 109.4° |
| C4 | C5 | H5 | 106.5° | 109.5° |
| O4 | C4 | H4 | 107.4° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 114.5° | 109.5° |
| C6 | C5 | H5 | 100.8° | 109.5° |
| C5 | C6 | O6 | 107.9° | 109.5° |
| C5 | C6 | H61 | 110.0° | 109.5° |
| C5 | C6 | H62 | 110.0° | 109.5° |
| O5 | C5 | H5 | 108.3° | 109.4° |
| O6 | C6 | H61 | 110.0° | 109.4° |
| O6 | C6 | H62 | 110.0° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 108.9° | 109.5° |
| C8 | C7 | N2 | 114.1° | 120.0° |
| C8 | C7 | O7 | 128.4° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.4° | 109.4° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| N2 | C7 | O7 | 117.5° | 120.0° |
| C7 | N2 | HN2 | 120.2° | 120.0° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 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 | O1 | O5 | 119.4° | 120.0° |
| C2 | C1 | O1 | H1 | 123.1° | 120.1° |
| C2 | C1 | O5 | H1 | 123.3° | 120.0° |
| C1 | C2 | C3 | N2 | 122.3° | 120.0° |
| C1 | C2 | C3 | H2 | 122.7° | 119.9° |
| C1 | C2 | N2 | H2 | 123.0° | 120.2° |
| C1 | C2 | C3 | C4 | 53.3° | 57.0° |
| C1 | C2 | C3 | O3 | 171.9° | 176.9° |
| C1 | C2 | C3 | H3 | 66.5° | 62.9° |
| C2 | C1 | O5 | C5 | 61.6° | 61.1° |
| C1 | C2 | N2 | C7 | 128.7° | 85.0° |
| C1 | C2 | N2 | HN2 | 51.3° | 94.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C1 | O5 | H1 | 121.4° | 120.0° |
| O1 | C1 | C2 | C3 | 175.9° | 177.5° |
| O1 | C1 | C2 | N2 | 54.8° | 62.5° |
| O1 | C1 | C2 | H2 | 61.4° | 57.7° |
| O1 | C1 | O5 | C5 | 176.9° | 178.9° |
| O5 | C1 | C2 | C3 | 54.4° | 57.6° |
| O5 | C1 | C2 | N2 | 176.3° | 177.5° |
| O5 | C1 | C2 | H2 | 60.1° | 62.3° |
| C1 | O5 | C5 | C4 | 65.6° | 61.1° |
| C1 | O5 | C5 | C6 | 161.9° | 178.9° |
| C1 | O5 | C5 | H5 | 50.3° | 58.9° |
| O5 | C1 | O1 | HO1 | 60.6° | 60.1° |
| H1 | C1 | C2 | C3 | 62.9° | 62.4° |
| H1 | C1 | C2 | N2 | 66.3° | 57.6° |
| H1 | C1 | C2 | H2 | 177.5° | 177.8° |
| H1 | C1 | O5 | C5 | 61.7° | 58.9° |
| H1 | C1 | O1 | HO1 | 56.8° | 59.9° |
| C3 | C2 | N2 | H2 | 113.6° | 120.1° |
| C2 | C3 | C4 | O3 | 120.1° | 119.9° |
| C2 | C3 | C4 | H3 | 118.2° | 119.9° |
| C2 | C3 | O3 | H3 | 118.3° | 120.2° |
| C2 | C3 | C4 | C5 | 56.0° | 57.0° |
| C2 | C3 | C4 | O4 | 65.6° | 62.9° |
| C2 | C3 | C4 | H4 | 175.6° | 176.8° |
| C3 | C2 | N2 | C7 | 107.8° | 155.3° |
| C3 | C2 | N2 | HN2 | 72.2° | 24.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| N2 | C2 | C3 | C4 | 175.6° | 176.9° |
| N2 | C2 | C3 | O3 | 65.8° | 63.2° |
| N2 | C2 | C3 | H3 | 55.8° | 57.1° |
| C2 | N2 | C7 | C8 | 176.6° | 180.0° |
| C2 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C2 | N2 | C7 | O7 | 2.2° | 0.1° |
| H2 | C2 | C3 | C4 | 69.4° | 62.9° |
| H2 | C2 | C3 | O3 | 49.2° | 57.0° |
| H2 | C2 | C3 | H3 | 170.8° | 177.2° |
| H2 | C2 | N2 | C7 | 5.7° | 35.3° |
| H2 | C2 | N2 | HN2 | 174.2° | 144.8° |
| C4 | C3 | O3 | H3 | 119.8° | 120.2° |
| C3 | C4 | C5 | O4 | 118.7° | 119.9° |
| C3 | C4 | C5 | H4 | 122.4° | 119.9° |
| C3 | C4 | O4 | H4 | 122.5° | 120.2° |
| C3 | C4 | C5 | C6 | 168.2° | 177.6° |
| C3 | C4 | C5 | O5 | 60.0° | 57.6° |
| C3 | C4 | C5 | H5 | 57.0° | 62.4° |
| C4 | C3 | O3 | HO3 | 58.1° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
| O3 | C3 | C4 | C5 | 176.1° | 176.8° |
| O3 | C3 | C4 | O4 | 54.6° | 56.9° |
| O3 | C3 | C4 | H4 | 64.3° | 63.3° |
| H3 | C3 | C4 | C5 | 62.2° | 62.9° |
| H3 | C3 | C4 | O4 | 176.2° | 177.2° |
| H3 | C3 | C4 | H4 | 57.4° | 57.0° |
| H3 | C3 | O3 | HO3 | 61.7° | 59.8° |
| C5 | C4 | O4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | O5 | 129.5° | 120.0° |
| C4 | C5 | C6 | H5 | 114.5° | 120.0° |
| C4 | C5 | O5 | H5 | 115.9° | 120.0° |
| C4 | C5 | C6 | O6 | 156.4° | 175.0° |
| C4 | C5 | C6 | H61 | 36.4° | 55.0° |
| C4 | C5 | C6 | H62 | 83.6° | 65.0° |
| C5 | C4 | O4 | HO4 | 62.1° | 60.3° |
| O4 | C4 | C5 | C6 | 73.1° | 57.7° |
| O4 | C4 | C5 | O5 | 58.6° | 62.3° |
| O4 | C4 | C5 | H5 | 175.7° | 177.7° |
| H4 | C4 | C5 | C6 | 45.8° | 62.5° |
| H4 | C4 | C5 | O5 | 177.5° | 177.5° |
| H4 | C4 | C5 | H5 | 65.4° | 57.5° |
| H4 | C4 | O4 | HO4 | 57.6° | 59.9° |
| C6 | C5 | O5 | H5 | 111.5° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.1° |
| C5 | C6 | H61 | H62 | 120.6° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 74.1° | 65.1° |
| O5 | C5 | C6 | H61 | 165.9° | 175.0° |
| O5 | C5 | C6 | H62 | 46.0° | 55.0° |
| H5 | C5 | C6 | O6 | 41.9° | 54.9° |
| H5 | C5 | C6 | H61 | 78.1° | 65.0° |
| H5 | C5 | C6 | H62 | 161.9° | 175.0° |
| O6 | C6 | H61 | H62 | 120.6° | 119.9° |
| H61 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 59.9° |
| C8 | C7 | N2 | O7 | 178.9° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C7 | N2 | HN2 | 3.3° | 0.1° |
| N2 | C7 | C8 | H81 | 178.7° | 60.0° |
| N2 | C7 | C8 | H82 | 61.3° | 180.0° |
| N2 | C7 | C8 | H83 | 58.7° | 60.0° |
| O7 | C7 | C8 | H81 | 0.0° | 120.0° |
| O7 | C7 | C8 | H82 | 120.0° | 0.0° |
| O7 | C7 | C8 | H83 | 120.0° | 120.0° |
| O7 | C7 | N2 | HN2 | 177.8° | 180.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
