A1CUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| C1 | S1 | doub | 1.71Å | 1.67Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S1 | 121.6° | 120.0° |
| N1 | C1 | C2 | 117.2° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| S1 | C1 | C2 | 121.2° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | C7 | 120.3° | 120.1° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | C7 | 119.0° | 119.8° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.3° |
| C5 | C4 | H4 | 119.7° | 119.9° |
| C4 | C5 | H5 | 120.5° | 119.8° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C5 | C6 | N2 | 120.1° | 120.0° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C6 | C7 | C2 | 120.0° | 119.8° |
| C7 | C6 | N2 | 118.8° | 119.9° |
| C6 | C7 | H6 | 120.0° | 120.1° |
| C2 | C7 | H6 | 120.0° | 120.1° |
| C6 | N2 | C8 | 126.0° | 125.6° |
| C6 | N2 | C11 | 125.5° | 125.7° |
| N2 | C8 | C9 | 108.4° | 108.2° |
| C8 | N2 | C11 | 108.5° | 108.7° |
| N2 | C8 | H7 | 125.8° | 125.9° |
| C8 | C9 | C10 | 107.3° | 107.4° |
| C9 | C8 | H7 | 125.8° | 125.8° |
| C8 | C9 | H8 | 126.4° | 126.3° |
| C9 | C10 | C11 | 107.9° | 107.5° |
| C10 | C9 | H8 | 126.3° | 126.2° |
| C9 | C10 | H9 | 126.1° | 126.2° |
| C10 | C11 | N2 | 108.0° | 108.2° |
| C11 | C10 | H9 | 126.1° | 126.3° |
| C10 | C11 | H10 | 126.0° | 125.9° |
| N2 | C11 | H10 | 126.0° | 125.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S1 | C2 | 178.7° | 180.0° |
| N1 | C1 | C2 | C3 | 152.3° | 35.0° |
| N1 | C1 | C2 | C7 | 28.9° | 144.5° |
| C1 | N1 | H1 | H2 | 180.0° | 180.0° |
| S1 | C1 | C2 | C3 | 28.9° | 145.0° |
| S1 | C1 | C2 | C7 | 149.8° | 35.5° |
| S1 | C1 | N1 | H1 | 0.0° | 0.0° |
| S1 | C1 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 178.7° | 179.5° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C7 | C6 | 179.8° | 179.7° |
| C2 | C1 | N1 | H1 | 178.7° | 180.0° |
| C2 | C1 | N1 | H2 | 1.3° | 0.0° |
| C1 | C2 | C7 | H6 | 0.2° | 0.2° |
| C1 | C2 | C3 | H3 | 0.6° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C3 | C2 | C7 | C6 | 1.0° | 0.2° |
| C2 | C3 | C4 | H4 | 179.3° | 179.7° |
| C3 | C2 | C7 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.1° | 0.2° |
| C4 | C3 | C2 | C7 | 0.7° | 0.5° |
| C3 | C4 | C5 | H5 | 178.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.5° | 0.1° |
| C4 | C5 | C6 | N2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C5 | C6 | C7 | N2 | 178.2° | 179.9° |
| C5 | C6 | C7 | C2 | 1.5° | 0.1° |
| C5 | C6 | N2 | C8 | 141.0° | 0.0° |
| C5 | C6 | N2 | C11 | 41.0° | 180.0° |
| C6 | C5 | C4 | H4 | 178.9° | 180.0° |
| C5 | C6 | C7 | H6 | 178.5° | 180.0° |
| C6 | C7 | C2 | H6 | 180.0° | 179.9° |
| C7 | C6 | N2 | C8 | 40.7° | 179.9° |
| C7 | C6 | N2 | C11 | 137.2° | 0.1° |
| C7 | C6 | C5 | H5 | 178.5° | 180.0° |
| C2 | C7 | C6 | N2 | 179.7° | 180.0° |
| C7 | C2 | C3 | H3 | 179.3° | 179.9° |
| C6 | N2 | C8 | C11 | 178.3° | 180.0° |
| C6 | N2 | C8 | C9 | 179.2° | 180.0° |
| C6 | N2 | C11 | C10 | 179.3° | 179.7° |
| N2 | C6 | C5 | H5 | 0.3° | 0.1° |
| N2 | C6 | C7 | H6 | 0.3° | 0.1° |
| C6 | N2 | C8 | H7 | 0.8° | 0.2° |
| C6 | N2 | C11 | H10 | 0.8° | 0.1° |
| N2 | C8 | C9 | H7 | 180.0° | 179.8° |
| N2 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | N2 | C11 | C10 | 1.0° | 0.3° |
| N2 | C8 | C9 | H8 | 179.4° | 179.7° |
| C8 | N2 | C11 | H10 | 179.0° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.4° |
| C9 | C8 | N2 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.6° |
| C9 | C10 | C11 | N2 | 0.7° | 0.4° |
| C10 | C9 | C8 | H7 | 179.4° | 180.0° |
| C9 | C10 | C11 | H10 | 179.4° | 179.9° |
| C10 | C11 | N2 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H8 | 179.9° | 179.6° |
| C11 | N2 | C8 | H7 | 179.0° | 179.8° |
| N2 | C11 | C10 | H9 | 179.3° | 180.0° |
| H4 | C4 | C5 | H5 | 1.1° | 0.1° |
| H4 | C4 | C3 | H3 | 0.7° | 0.2° |
| H7 | C8 | C9 | H8 | 0.6° | 0.0° |
| H8 | C9 | C10 | H9 | 0.1° | 0.0° |
| H9 | C10 | C11 | H10 | 0.7° | 0.3° |
