NAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | N2 | sing | 1.47Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.51Å | 1.44Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | O7 | doub | 1.21Å | 1.27Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| 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 | 107.8° | 109.4° |
| C2 | C1 | O5 | 110.3° | 109.8° |
| C2 | C1 | H1 | 108.7° | 109.4° |
| C1 | C2 | C3 | 110.0° | 109.1° |
| C1 | C2 | N2 | 109.1° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.6° |
| O1 | C1 | O5 | 105.3° | 109.4° |
| O1 | C1 | H1 | 113.5° | 109.4° |
| C1 | O1 | HO1 | 107.8° | 106.8° |
| O5 | C1 | H1 | 111.2° | 109.4° |
| C1 | O5 | C5 | 105.5° | 107.6° |
| C3 | C2 | N2 | 111.7° | 109.5° |
| C3 | C2 | H2 | 107.5° | 109.6° |
| C2 | C3 | C4 | 108.6° | 108.6° |
| C2 | C3 | O3 | 111.7° | 109.7° |
| C2 | C3 | H3 | 108.1° | 109.8° |
| N2 | C2 | H2 | 108.4° | 109.5° |
| C2 | N2 | C7 | 127.2° | 120.0° |
| C2 | N2 | HN2 | 119.4° | 120.0° |
| C4 | C3 | O3 | 107.9° | 109.6° |
| C4 | C3 | H3 | 111.9° | 109.5° |
| C3 | C4 | C5 | 104.9° | 109.1° |
| C3 | C4 | O4 | 104.6° | 109.6° |
| C3 | C4 | H4 | 115.6° | 109.5° |
| O3 | C3 | H3 | 108.7° | 109.6° |
| C3 | O3 | HO3 | 111.7° | 106.8° |
| C5 | C4 | O4 | 110.3° | 109.6° |
| C5 | C4 | H4 | 110.4° | 109.5° |
| C4 | C5 | C6 | 116.9° | 109.4° |
| C4 | C5 | O5 | 108.8° | 109.9° |
| C4 | C5 | H5 | 103.6° | 109.5° |
| O4 | C4 | H4 | 110.7° | 109.6° |
| C4 | O4 | HO4 | 104.7° | 106.8° |
| C6 | C5 | O5 | 105.4° | 109.4° |
| C6 | C5 | H5 | 107.1° | 109.3° |
| C5 | C6 | O6 | 109.7° | 109.6° |
| C5 | C6 | H61 | 112.1° | 109.5° |
| C5 | C6 | H62 | 112.1° | 109.4° |
| O5 | C5 | H5 | 115.5° | 109.3° |
| O6 | C6 | H61 | 112.2° | 109.4° |
| O6 | C6 | H62 | 112.2° | 109.4° |
| C6 | O6 | HO6 | 109.6° | 106.8° |
| H61 | C6 | H62 | 98.2° | 109.5° |
| C8 | C7 | N2 | 117.3° | 120.0° |
| C8 | C7 | O7 | 119.8° | 120.0° |
| C7 | C8 | H81 | 117.3° | 109.5° |
| C7 | C8 | H82 | 109.4° | 109.5° |
| C7 | C8 | H83 | 109.4° | 109.4° |
| N2 | C7 | O7 | 123.0° | 120.0° |
| C7 | N2 | HN2 | 113.3° | 120.0° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.4° | 109.4° |
| H82 | C8 | H83 | 100.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 117.7° | 120.3° |
| C2 | C1 | O1 | H1 | 120.5° | 119.8° |
| C2 | C1 | O5 | H1 | 120.6° | 120.1° |
| C1 | C2 | C3 | N2 | 121.3° | 119.9° |
| C1 | C2 | C3 | H2 | 119.9° | 120.0° |
| C1 | C2 | N2 | H2 | 120.0° | 120.2° |
| C1 | C2 | C3 | C4 | 52.1° | 53.6° |
| C1 | C2 | C3 | O3 | 66.7° | 66.1° |
| C1 | C2 | C3 | H3 | 173.7° | 173.4° |
| C2 | C1 | O5 | C5 | 66.9° | 67.5° |
| C1 | C2 | N2 | C7 | 140.4° | 90.2° |
| C1 | C2 | N2 | HN2 | 39.6° | 89.8° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C1 | O5 | H1 | 123.3° | 119.9° |
| O1 | C1 | C2 | C3 | 171.5° | 178.7° |
| O1 | C1 | C2 | N2 | 65.6° | 58.8° |
| O1 | C1 | C2 | H2 | 53.3° | 61.3° |
| O1 | C1 | O5 | C5 | 177.1° | 172.4° |
| O5 | C1 | C2 | C3 | 57.1° | 61.2° |
| O5 | C1 | C2 | N2 | 179.9° | 178.9° |
| O5 | C1 | C2 | H2 | 61.2° | 58.7° |
| C1 | O5 | C5 | C4 | 74.3° | 67.5° |
| C1 | O5 | C5 | C6 | 159.6° | 172.3° |
| C1 | O5 | C5 | H5 | 41.6° | 52.6° |
| O5 | C1 | O1 | HO1 | 62.3° | 59.7° |
| H1 | C1 | C2 | C3 | 65.0° | 58.9° |
| H1 | C1 | C2 | N2 | 57.8° | 61.0° |
| H1 | C1 | C2 | H2 | 176.7° | 178.8° |
| H1 | C1 | O5 | C5 | 53.8° | 52.5° |
| H1 | C1 | O1 | HO1 | 59.5° | 60.2° |
| C3 | C2 | N2 | H2 | 118.2° | 120.2° |
| C2 | C3 | C4 | O3 | 121.2° | 119.8° |
| C2 | C3 | C4 | H3 | 119.2° | 119.9° |
| C2 | C3 | O3 | H3 | 119.2° | 120.6° |
| C2 | C3 | C4 | C5 | 56.3° | 53.6° |
| C2 | C3 | C4 | O4 | 172.4° | 173.5° |
| C2 | C3 | C4 | H4 | 65.6° | 66.3° |
| C3 | C2 | N2 | C7 | 97.7° | 150.2° |
| C3 | C2 | N2 | HN2 | 82.2° | 29.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 179.2° |
| N2 | C2 | C3 | C4 | 173.5° | 173.5° |
| N2 | C2 | C3 | O3 | 54.6° | 53.8° |
| N2 | C2 | C3 | H3 | 64.9° | 66.7° |
| C2 | N2 | C7 | C8 | 1.5° | 180.0° |
| C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
| C2 | N2 | C7 | O7 | 178.3° | 0.0° |
| H2 | C2 | C3 | C4 | 67.8° | 66.4° |
| H2 | C2 | C3 | O3 | 173.4° | 173.9° |
| H2 | C2 | C3 | H3 | 53.8° | 53.4° |
| H2 | C2 | N2 | C7 | 20.5° | 30.0° |
| H2 | C2 | N2 | HN2 | 159.6° | 150.0° |
| C4 | C3 | O3 | H3 | 121.6° | 120.2° |
| C3 | C4 | C5 | O4 | 112.1° | 120.0° |
| C3 | C4 | C5 | H4 | 125.2° | 119.8° |
| C3 | C4 | O4 | H4 | 125.1° | 120.1° |
| C3 | C4 | C5 | C6 | 171.5° | 178.7° |
| C3 | C4 | C5 | O5 | 69.4° | 61.2° |
| C3 | C4 | C5 | H5 | 54.0° | 58.9° |
| C4 | C3 | O3 | HO3 | 60.7° | 60.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.7° |
| O3 | C3 | C4 | C5 | 64.9° | 66.2° |
| O3 | C3 | C4 | O4 | 51.2° | 53.7° |
| O3 | C3 | C4 | H4 | 173.2° | 174.0° |
| H3 | C3 | C4 | C5 | 175.6° | 173.5° |
| H3 | C3 | C4 | O4 | 68.4° | 66.6° |
| H3 | C3 | C4 | H4 | 53.7° | 53.7° |
| H3 | C3 | O3 | HO3 | 60.8° | 60.2° |
| C5 | C4 | O4 | H4 | 122.5° | 120.2° |
| C4 | C5 | C6 | O5 | 120.9° | 120.4° |
| C4 | C5 | C6 | H5 | 115.6° | 119.9° |
| C4 | C5 | O5 | H5 | 115.9° | 120.1° |
| C4 | C5 | C6 | O6 | 64.5° | 179.7° |
| C4 | C5 | C6 | H61 | 170.2° | 59.7° |
| C4 | C5 | C6 | H62 | 60.8° | 60.3° |
| C5 | C4 | O4 | HO4 | 67.6° | 60.0° |
| O4 | C4 | C5 | C6 | 59.4° | 58.7° |
| O4 | C4 | C5 | O5 | 178.5° | 178.8° |
| O4 | C4 | C5 | H5 | 58.2° | 61.1° |
| H4 | C4 | C5 | C6 | 63.3° | 61.5° |
| H4 | C4 | C5 | O5 | 55.8° | 58.6° |
| H4 | C4 | C5 | H5 | 179.2° | 178.7° |
| H4 | C4 | O4 | HO4 | 54.9° | 60.2° |
| C6 | C5 | O5 | H5 | 118.0° | 119.7° |
| C5 | C6 | O6 | H61 | 125.3° | 120.1° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 118.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| O5 | C5 | C6 | O6 | 56.4° | 59.9° |
| O5 | C5 | C6 | H61 | 68.9° | 179.9° |
| O5 | C5 | C6 | H62 | 178.3° | 60.1° |
| H5 | C5 | C6 | O6 | 179.9° | 59.8° |
| H5 | C5 | C6 | H61 | 54.6° | 60.2° |
| H5 | C5 | C6 | H62 | 54.8° | 179.8° |
| O6 | C6 | H61 | H62 | 118.1° | 119.9° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.7° | 59.9° |
| C8 | C7 | N2 | O7 | 179.7° | 180.0° |
| C7 | C8 | H81 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H83 | 125.2° | 120.0° |
| C7 | C8 | H82 | H83 | 115.1° | 120.0° |
| C8 | C7 | N2 | HN2 | 178.5° | 0.0° |
| N2 | C7 | C8 | H81 | 180.0° | 180.0° |
| N2 | C7 | C8 | H82 | 54.7° | 60.0° |
| N2 | C7 | C8 | H83 | 54.7° | 60.0° |
| O7 | C7 | C8 | H81 | 0.3° | 0.0° |
| O7 | C7 | C8 | H82 | 125.1° | 120.0° |
| O7 | C7 | C8 | H83 | 125.5° | 120.0° |
| O7 | C7 | N2 | HN2 | 1.8° | 180.0° |
| H81 | C8 | H82 | H83 | 115.2° | 120.0° |
