A1DON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.33Å | 1.37Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | |
| C2 | N2 | sing | 1.37Å | 1.36Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N3 | sing | 1.38Å | 1.38Å | |
| C1 | N3 | sing | 1.35Å | 1.38Å | |
| C4 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.2° | 118.6° |
| O1 | C1 | N3 | 118.0° | 118.5° |
| C1 | N1 | C2 | 119.9° | 121.8° |
| N1 | C1 | N3 | 121.9° | 122.9° |
| N1 | C2 | N2 | 118.5° | 120.8° |
| N1 | C2 | C8 | 120.4° | 118.4° |
| C2 | N2 | C3 | 123.9° | 120.0° |
| N2 | C2 | C8 | 121.2° | 120.8° |
| C2 | N2 | H1 | 118.0° | 120.0° |
| N2 | C3 | C4 | 112.7° | 109.5° |
| C3 | N2 | H1 | 118.1° | 120.0° |
| N2 | C3 | H2 | 108.7° | 109.5° |
| N2 | C3 | H3 | 108.6° | 109.4° |
| C3 | C4 | C5 | 127.0° | 125.2° |
| C3 | C4 | S1 | 122.2° | 125.2° |
| C4 | C3 | H2 | 108.6° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.4° |
| C4 | C5 | C6 | 110.3° | 114.9° |
| C5 | C4 | S1 | 110.8° | 109.6° |
| C4 | C5 | H4 | 124.9° | 122.6° |
| C5 | C6 | C7 | 114.4° | 114.9° |
| C6 | C5 | H4 | 124.8° | 122.6° |
| C5 | C6 | H5 | 122.8° | 122.5° |
| C6 | C7 | S1 | 111.8° | 109.6° |
| C7 | C6 | H5 | 122.8° | 122.5° |
| C6 | C7 | H6 | 124.1° | 125.2° |
| C7 | S1 | C4 | 92.5° | 91.0° |
| S1 | C7 | H6 | 124.1° | 125.2° |
| C2 | C8 | C9 | 123.9° | 121.9° |
| C2 | C8 | C13 | 118.0° | 118.2° |
| C8 | C9 | C10 | 120.7° | 119.5° |
| C9 | C8 | C13 | 118.1° | 120.0° |
| C8 | C9 | H7 | 119.7° | 120.3° |
| C9 | C10 | C11 | 120.5° | 120.5° |
| C10 | C9 | H7 | 119.6° | 120.2° |
| C9 | C10 | H8 | 119.7° | 119.8° |
| C10 | C11 | C12 | 120.6° | 120.7° |
| C11 | C10 | H8 | 119.7° | 119.8° |
| C10 | C11 | H9 | 119.7° | 119.6° |
| C11 | C12 | C13 | 119.6° | 119.7° |
| C12 | C11 | H9 | 119.7° | 119.6° |
| C11 | C12 | H10 | 120.2° | 120.1° |
| C12 | C13 | N3 | 120.8° | 121.8° |
| C12 | C13 | C8 | 120.5° | 119.7° |
| C13 | C12 | H10 | 120.2° | 120.2° |
| C13 | N3 | C1 | 121.1° | 120.2° |
| N3 | C13 | C8 | 118.7° | 118.5° |
| C13 | N3 | H11 | 119.4° | 119.9° |
| C1 | N3 | H11 | 119.4° | 119.9° |
| H2 | C3 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N3 | 179.5° | 179.7° |
| O1 | C1 | N1 | C2 | 179.9° | 179.9° |
| O1 | C1 | N3 | C13 | 179.8° | 179.8° |
| O1 | C1 | N3 | H11 | 0.2° | 0.0° |
| C1 | N1 | C2 | N2 | 179.9° | 180.0° |
| C1 | N1 | C2 | C8 | 0.4° | 0.0° |
| N1 | C1 | N3 | C13 | 0.6° | 0.5° |
| N1 | C1 | N3 | H11 | 179.4° | 179.7° |
| N1 | C2 | N2 | C8 | 179.7° | 180.0° |
| N1 | C2 | N2 | C3 | 3.5° | 0.0° |
| N1 | C2 | C8 | C9 | 179.9° | 180.0° |
| C2 | N1 | C1 | N3 | 0.6° | 0.2° |
| N1 | C2 | C8 | C13 | 0.2° | 0.0° |
| N1 | C2 | N2 | H1 | 176.5° | 180.0° |
| C2 | N2 | C3 | H1 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 103.5° | 180.0° |
| N2 | C2 | C8 | C9 | 0.4° | 0.0° |
| N2 | C2 | C8 | C13 | 180.0° | 180.0° |
| C2 | N2 | C3 | H2 | 136.0° | 60.0° |
| C2 | N2 | C3 | H3 | 17.0° | 60.0° |
| N2 | C3 | C4 | H2 | 120.5° | 120.1° |
| N2 | C3 | C4 | H3 | 120.5° | 119.9° |
| N2 | C3 | C4 | C5 | 89.2° | 90.1° |
| C3 | N2 | C2 | C8 | 176.2° | 180.0° |
| N2 | C3 | C4 | S1 | 91.2° | 90.3° |
| N2 | C3 | H2 | H3 | 118.5° | 120.0° |
| C3 | C4 | C5 | S1 | 179.6° | 179.7° |
| C3 | C4 | C5 | C6 | 177.2° | 180.0° |
| C3 | C4 | S1 | C7 | 178.7° | 180.0° |
| C4 | C3 | N2 | H1 | 76.5° | 0.1° |
| C4 | C3 | H2 | H3 | 118.5° | 120.0° |
| C3 | C4 | C5 | H4 | 2.8° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 3.2° | 0.0° |
| C5 | C4 | S1 | C7 | 1.0° | 0.3° |
| C5 | C4 | C3 | H2 | 150.3° | 30.0° |
| C5 | C4 | C3 | H3 | 31.2° | 150.0° |
| C4 | C5 | C6 | H5 | 176.8° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | S1 | 2.5° | 0.2° |
| C6 | C5 | C4 | S1 | 2.5° | 0.3° |
| C5 | C6 | C7 | H6 | 177.5° | 179.9° |
| C6 | C7 | S1 | H6 | 180.0° | 179.9° |
| C6 | C7 | S1 | C4 | 0.9° | 0.3° |
| C7 | C6 | C5 | H4 | 176.8° | 180.0° |
| S1 | C7 | C6 | H5 | 177.5° | 179.8° |
| C2 | C8 | C9 | C13 | 179.6° | 180.0° |
| C2 | C8 | C9 | C10 | 178.9° | 180.0° |
| C2 | C8 | C13 | C12 | 179.8° | 180.0° |
| C2 | C8 | C13 | N3 | 0.3° | 0.3° |
| C8 | C2 | N2 | H1 | 3.8° | 0.0° |
| C2 | C8 | C9 | H7 | 1.1° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.4° | 0.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C9 | C8 | C13 | N3 | 179.9° | 179.7° |
| C8 | C9 | C10 | H8 | 178.7° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.0° | 0.1° |
| C10 | C9 | C8 | C13 | 0.7° | 0.0° |
| C9 | C10 | C11 | H9 | 179.0° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C9 | H7 | 178.6° | 180.0° |
| C10 | C11 | C12 | H10 | 179.9° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | N3 | 179.6° | 179.7° |
| C11 | C12 | C13 | C8 | 0.5° | 0.1° |
| C12 | C11 | C10 | H8 | 179.0° | 179.9° |
| C12 | C13 | N3 | C8 | 179.9° | 179.7° |
| C12 | C13 | N3 | C1 | 179.7° | 179.8° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| C12 | C13 | N3 | H11 | 0.3° | 0.0° |
| C13 | N3 | C1 | H11 | 180.0° | 179.8° |
| N3 | C13 | C12 | H10 | 0.4° | 0.3° |
| C1 | N3 | C13 | C8 | 0.5° | 0.5° |
| S1 | C4 | C3 | H2 | 29.3° | 149.7° |
| S1 | C4 | C3 | H3 | 148.4° | 29.7° |
| S1 | C4 | C5 | H4 | 177.5° | 179.8° |
| C4 | S1 | C7 | H6 | 179.1° | 179.8° |
| C13 | C8 | C9 | H7 | 179.3° | 180.0° |
| C8 | C13 | C12 | H10 | 179.5° | 180.0° |
| C8 | C13 | N3 | H11 | 179.5° | 179.7° |
| H1 | N2 | C3 | H2 | 44.0° | 120.0° |
| H1 | N2 | C3 | H3 | 163.1° | 120.0° |
| H4 | C5 | C6 | H5 | 3.3° | 0.0° |
| H5 | C6 | C7 | H6 | 2.5° | 0.0° |
| H7 | C9 | C10 | H8 | 1.3° | 0.0° |
| H8 | C10 | C11 | H9 | 1.0° | 0.0° |
| H9 | C11 | C12 | H10 | 0.1° | 0.0° |
