A1DO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | N1 | sing | 1.34Å | 1.33Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.33Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C1 | C4 | sing | 1.50Å | 1.53Å | |
| C5 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.4° | 118.6° |
| O1 | C1 | C4 | 120.8° | 118.7° |
| C1 | N1 | C2 | 127.6° | 122.9° |
| N1 | C1 | C4 | 117.8° | 122.8° |
| C1 | N1 | H1 | 116.2° | 118.6° |
| N1 | C2 | C3 | 110.5° | 110.0° |
| C2 | N1 | H1 | 116.2° | 118.6° |
| N1 | C2 | H2 | 109.2° | 109.3° |
| N1 | C2 | H3 | 109.2° | 109.4° |
| C2 | C3 | N2 | 111.8° | 108.7° |
| C3 | C2 | H2 | 109.2° | 109.4° |
| C3 | C2 | H3 | 109.2° | 109.4° |
| C2 | C3 | H4 | 108.9° | 109.6° |
| C2 | C3 | H5 | 108.9° | 109.5° |
| C3 | N2 | C4 | 111.6° | 110.3° |
| N2 | C3 | H4 | 108.9° | 109.7° |
| N2 | C3 | H5 | 108.9° | 109.6° |
| C3 | N2 | H6 | 108.9° | 111.0° |
| N2 | C4 | C5 | 109.2° | 109.5° |
| N2 | C4 | C1 | 109.3° | 110.1° |
| C4 | N2 | H6 | 108.9° | 111.0° |
| N2 | C4 | H7 | 108.1° | 109.2° |
| C4 | C5 | C6 | 126.3° | 125.2° |
| C5 | C4 | C1 | 114.9° | 109.4° |
| C4 | C5 | S1 | 122.1° | 125.2° |
| C5 | C4 | H7 | 107.6° | 109.3° |
| C5 | C6 | C7 | 110.4° | 115.0° |
| C6 | C5 | S1 | 111.6° | 109.6° |
| C5 | C6 | H8 | 124.8° | 122.6° |
| C6 | C7 | C8 | 112.8° | 114.9° |
| C7 | C6 | H8 | 124.8° | 122.5° |
| C6 | C7 | H9 | 123.6° | 122.6° |
| C7 | C8 | S1 | 112.4° | 109.6° |
| C8 | C7 | H9 | 123.6° | 122.5° |
| C7 | C8 | H10 | 123.8° | 125.2° |
| C8 | S1 | C5 | 92.2° | 91.0° |
| S1 | C8 | H10 | 123.8° | 125.2° |
| C1 | C4 | H7 | 107.5° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.3° |
| H4 | C3 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C4 | 178.7° | 179.8° |
| O1 | C1 | N1 | C2 | 161.2° | 178.3° |
| O1 | C1 | C4 | N2 | 166.5° | 163.0° |
| O1 | C1 | C4 | C5 | 43.3° | 42.7° |
| O1 | C1 | N1 | H1 | 18.8° | 1.6° |
| O1 | C1 | C4 | H7 | 76.4° | 77.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 9.1° | 18.2° |
| N1 | C1 | C4 | N2 | 14.8° | 16.8° |
| N1 | C1 | C4 | C5 | 138.0° | 137.1° |
| C1 | N1 | C2 | H2 | 111.1° | 138.3° |
| C1 | N1 | C2 | H3 | 129.3° | 102.0° |
| N1 | C1 | C4 | H7 | 102.3° | 103.2° |
| N1 | C2 | C3 | H2 | 120.2° | 120.1° |
| N1 | C2 | C3 | H3 | 120.2° | 120.2° |
| N1 | C2 | C3 | N2 | 31.0° | 50.3° |
| C2 | N1 | C1 | C4 | 17.5° | 1.5° |
| N1 | C2 | H2 | H3 | 119.5° | 119.7° |
| N1 | C2 | C3 | H4 | 89.3° | 69.5° |
| N1 | C2 | C3 | H5 | 151.3° | 170.1° |
| C2 | C3 | N2 | H4 | 120.3° | 119.8° |
| C2 | C3 | N2 | H5 | 120.4° | 119.7° |
| C2 | C3 | N2 | C4 | 64.0° | 68.9° |
| C3 | C2 | N1 | H1 | 170.9° | 161.8° |
| C3 | C2 | H2 | H3 | 119.5° | 119.7° |
| C2 | C3 | H4 | H5 | 119.0° | 120.3° |
| C2 | C3 | N2 | H6 | 175.6° | 167.7° |
| C3 | N2 | C4 | H6 | 120.3° | 123.5° |
| C3 | N2 | C4 | C5 | 179.5° | 170.2° |
| C3 | N2 | C4 | C1 | 54.0° | 50.0° |
| N2 | C3 | C2 | H2 | 151.2° | 170.5° |
| N2 | C3 | C2 | H3 | 89.2° | 69.9° |
| N2 | C3 | H4 | H5 | 118.9° | 120.5° |
| C3 | N2 | C4 | H7 | 62.7° | 70.2° |
| N2 | C4 | C5 | C1 | 123.2° | 120.7° |
| N2 | C4 | C5 | H7 | 117.2° | 119.6° |
| N2 | C4 | C5 | C6 | 34.6° | 139.3° |
| N2 | C4 | C1 | H7 | 117.1° | 120.0° |
| N2 | C4 | C5 | S1 | 146.4° | 40.4° |
| C4 | N2 | C3 | H4 | 56.3° | 50.9° |
| C4 | N2 | C3 | H5 | 175.6° | 171.4° |
| C4 | C5 | C6 | S1 | 179.1° | 179.8° |
| C4 | C5 | C6 | C7 | 170.0° | 180.0° |
| C4 | C5 | S1 | C8 | 173.4° | 179.9° |
| C5 | C4 | C1 | H7 | 119.7° | 119.7° |
| C5 | C4 | N2 | H6 | 59.2° | 66.3° |
| C4 | C5 | C6 | H8 | 10.0° | 0.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 8.9° | 0.1° |
| C6 | C5 | S1 | C8 | 5.7° | 0.3° |
| C6 | C5 | C4 | C1 | 157.8° | 100.0° |
| C6 | C5 | C4 | H7 | 82.6° | 19.8° |
| C5 | C6 | C7 | H9 | 171.1° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | S1 | 4.7° | 0.3° |
| C7 | C6 | C5 | S1 | 9.1° | 0.2° |
| C6 | C7 | C8 | H10 | 175.3° | 180.0° |
| C7 | C8 | S1 | H10 | 180.0° | 179.8° |
| C7 | C8 | S1 | C5 | 0.5° | 0.3° |
| C8 | C7 | C6 | H8 | 171.1° | 179.9° |
| S1 | C8 | C7 | H9 | 175.3° | 179.8° |
| C1 | C4 | C5 | S1 | 23.2° | 80.3° |
| C4 | C1 | N1 | H1 | 162.5° | 178.6° |
| C1 | C4 | N2 | H6 | 174.3° | 173.5° |
| S1 | C5 | C4 | H7 | 96.4° | 160.0° |
| S1 | C5 | C6 | H8 | 170.9° | 179.8° |
| C5 | S1 | C8 | H10 | 179.5° | 179.9° |
| H1 | N1 | C2 | H2 | 68.9° | 41.7° |
| H1 | N1 | C2 | H3 | 50.7° | 78.0° |
| H2 | C2 | C3 | H4 | 30.8° | 50.6° |
| H2 | C2 | C3 | H5 | 88.5° | 69.8° |
| H3 | C2 | C3 | H4 | 150.5° | 170.3° |
| H3 | C2 | C3 | H5 | 31.2° | 49.9° |
| H4 | C3 | N2 | H6 | 64.0° | 72.6° |
| H5 | C3 | N2 | H6 | 55.3° | 47.9° |
| H6 | N2 | C4 | H7 | 57.6° | 53.4° |
| H8 | C6 | C7 | H9 | 8.8° | 0.0° |
| H9 | C7 | C8 | H10 | 4.7° | 0.1° |
