A1CT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | doub | 1.71Å | 1.66Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | N1 | 124.8° | 120.0° |
| S1 | C1 | C8 | 120.6° | 120.0° |
| C1 | N1 | C2 | 125.5° | 120.0° |
| N1 | C1 | C8 | 114.6° | 120.0° |
| C1 | N1 | H1 | 117.2° | 120.0° |
| N1 | C2 | C3 | 115.9° | 109.5° |
| N1 | C2 | H2 | 107.8° | 109.5° |
| N1 | C2 | H3 | 107.8° | 109.4° |
| C2 | N1 | H1 | 117.3° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.4° |
| C2 | C3 | C7 | 120.6° | 120.4° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C3 | C2 | H3 | 107.8° | 109.5° |
| C3 | C4 | C5 | 120.2° | 118.4° |
| C4 | C3 | C7 | 116.8° | 119.2° |
| C3 | C4 | H4 | 119.9° | 120.8° |
| C4 | C5 | C6 | 118.5° | 119.1° |
| C5 | C4 | H4 | 119.9° | 120.8° |
| C4 | C5 | H5 | 120.7° | 120.5° |
| C5 | C6 | N2 | 123.0° | 120.8° |
| C6 | C5 | H5 | 120.8° | 120.4° |
| C5 | C6 | H6 | 118.5° | 119.6° |
| C6 | N2 | C7 | 117.1° | 121.7° |
| N2 | C6 | H6 | 118.5° | 119.6° |
| N2 | C7 | C3 | 124.3° | 120.8° |
| N2 | C7 | H7 | 117.9° | 119.6° |
| C3 | C7 | H7 | 117.9° | 119.6° |
| C1 | C8 | C9 | 120.2° | 120.1° |
| C1 | C8 | C13 | 120.5° | 120.1° |
| C8 | C9 | C10 | 120.2° | 119.8° |
| C9 | C8 | C13 | 119.4° | 119.7° |
| C8 | C9 | H8 | 119.9° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C10 | C9 | H8 | 119.9° | 120.1° |
| C9 | C10 | H9 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.3° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C10 | C11 | H10 | 120.1° | 119.8° |
| C11 | C12 | C13 | 120.6° | 120.2° |
| C12 | C11 | H10 | 120.1° | 119.8° |
| C11 | C12 | H11 | 119.7° | 119.9° |
| C12 | C13 | C8 | 119.9° | 119.8° |
| C13 | C12 | H11 | 119.7° | 119.9° |
| C12 | C13 | H12 | 120.1° | 120.1° |
| C8 | C13 | H12 | 120.1° | 120.1° |
| H2 | C2 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | N1 | C8 | 178.0° | 180.0° |
| S1 | C1 | N1 | C2 | 3.4° | 0.0° |
| S1 | C1 | C8 | C9 | 79.2° | 35.0° |
| S1 | C1 | C8 | C13 | 101.4° | 144.8° |
| S1 | C1 | N1 | H1 | 176.6° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 79.4° | 180.0° |
| N1 | C1 | C8 | C9 | 98.9° | 145.0° |
| N1 | C1 | C8 | C13 | 80.5° | 35.3° |
| C1 | N1 | C2 | H2 | 41.6° | 60.0° |
| C1 | N1 | C2 | H3 | 159.7° | 60.0° |
| N1 | C2 | C3 | H2 | 120.9° | 120.0° |
| N1 | C2 | C3 | H3 | 120.9° | 120.0° |
| N1 | C2 | C3 | C4 | 26.1° | 90.0° |
| N1 | C2 | C3 | C7 | 154.3° | 90.1° |
| C2 | N1 | C1 | C8 | 174.6° | 180.0° |
| N1 | C2 | H2 | H3 | 117.1° | 119.9° |
| C2 | C3 | C4 | C7 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C7 | N2 | 179.9° | 179.5° |
| C2 | C3 | C4 | H4 | 0.0° | 0.1° |
| C2 | C3 | C7 | H7 | 0.1° | 0.1° |
| C3 | C2 | H2 | H3 | 117.1° | 120.1° |
| C3 | C2 | N1 | H1 | 100.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C7 | N2 | 0.3° | 0.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C3 | C7 | H7 | 179.7° | 180.0° |
| C4 | C3 | C2 | H2 | 94.8° | 149.9° |
| C4 | C3 | C2 | H3 | 147.0° | 29.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C6 | N2 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 0.2° | 0.6° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C6 | N2 | C7 | C3 | 0.1° | 0.9° |
| N2 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | N2 | C7 | H7 | 180.0° | 179.7° |
| N2 | C7 | C3 | H7 | 180.0° | 179.4° |
| C7 | N2 | C6 | H6 | 179.8° | 179.4° |
| C7 | C3 | C4 | H4 | 179.6° | 179.7° |
| C7 | C3 | C2 | H2 | 84.8° | 29.9° |
| C7 | C3 | C2 | H3 | 33.4° | 150.0° |
| C1 | C8 | C9 | C13 | 179.4° | 179.7° |
| C1 | C8 | C9 | C10 | 179.6° | 179.7° |
| C1 | C8 | C13 | C12 | 179.7° | 179.7° |
| C1 | C8 | C9 | H8 | 0.4° | 0.3° |
| C1 | C8 | C13 | H12 | 0.3° | 0.3° |
| C8 | C1 | N1 | H1 | 5.4° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C9 | C8 | C13 | H12 | 179.7° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C13 | 0.2° | 0.1° |
| C9 | C10 | C11 | H10 | 179.8° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 179.9° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H9 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 179.8° | 180.0° |
| C12 | C13 | C8 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C13 | C8 | C9 | H8 | 179.8° | 180.0° |
| C8 | C13 | C12 | H11 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H8 | C9 | C10 | H9 | 0.1° | 0.0° |
| H9 | C10 | C11 | H10 | 0.2° | 0.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.0° |
| H2 | C2 | N1 | H1 | 138.4° | 120.0° |
| H3 | C2 | N1 | H1 | 20.3° | 120.0° |
| H11 | C12 | C13 | H12 | 0.2° | 0.0° |
