A1C3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C2 | sing | 1.34Å | 1.42Å | Aromatic |
| N2 | C1 | doub | 1.29Å | 1.32Å | Aromatic |
| C2 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.32Å | |
| C1 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.4° | 120.8° |
| C7 | C6 | C5 | 120.4° | 121.1° |
| C6 | C7 | H3 | 119.8° | 119.6° |
| C7 | C6 | H7 | 119.8° | 119.5° |
| C7 | C8 | C3 | 120.7° | 119.5° |
| C8 | C7 | H3 | 119.8° | 119.6° |
| C7 | C8 | H4 | 119.7° | 120.2° |
| C6 | C5 | C4 | 121.2° | 119.5° |
| C6 | C5 | H6 | 119.4° | 120.3° |
| C5 | C6 | H7 | 119.8° | 119.4° |
| C8 | C3 | C4 | 119.1° | 119.8° |
| C8 | C3 | C2 | 122.9° | 120.7° |
| C3 | C8 | H4 | 119.7° | 120.3° |
| C5 | C4 | C3 | 118.3° | 119.2° |
| C5 | C4 | C9 | 121.6° | 121.1° |
| C4 | C5 | H6 | 119.4° | 120.2° |
| C4 | C3 | C2 | 118.1° | 119.4° |
| C3 | C4 | C9 | 120.1° | 119.7° |
| C3 | C2 | N2 | 126.5° | 129.2° |
| C3 | C2 | C11 | 119.1° | 117.6° |
| C4 | C9 | C10 | 121.5° | 120.5° |
| C4 | C9 | H5 | 119.2° | 119.8° |
| C2 | N2 | C1 | 110.8° | 117.9° |
| N2 | C2 | C11 | 114.4° | 113.2° |
| N2 | C1 | N1 | 122.8° | 125.0° |
| N2 | C1 | S1 | 114.6° | 110.1° |
| C2 | C11 | C10 | 122.1° | 120.8° |
| C2 | C11 | S1 | 108.5° | 108.3° |
| N1 | C1 | S1 | 122.6° | 124.9° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | S1 | C11 | 91.3° | 90.4° |
| C9 | C10 | C11 | 119.1° | 122.0° |
| C10 | C9 | H5 | 119.2° | 119.8° |
| C9 | C10 | H8 | 120.5° | 119.0° |
| C10 | C11 | S1 | 129.4° | 130.9° |
| C11 | C10 | H8 | 120.5° | 118.9° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.2° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C7 | C8 | C3 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.0° |
| C7 | C8 | C3 | C2 | 179.9° | 180.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | C9 | 179.9° | 179.9° |
| C5 | C6 | C7 | H3 | 179.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.0° |
| C8 | C3 | C4 | C2 | 180.0° | 180.0° |
| C8 | C3 | C4 | C9 | 179.9° | 180.0° |
| C8 | C3 | C2 | N2 | 0.0° | 0.0° |
| C8 | C3 | C2 | C11 | 180.0° | 180.0° |
| C3 | C8 | C7 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C9 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | C9 | C10 | 179.7° | 180.0° |
| C5 | C4 | C9 | H5 | 0.3° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C11 | 0.1° | 0.0° |
| C3 | C4 | C9 | C10 | 0.1° | 0.0° |
| C4 | C3 | C8 | H4 | 180.0° | 180.0° |
| C3 | C4 | C9 | H5 | 179.9° | 179.9° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C9 | 0.1° | 0.0° |
| C3 | C2 | N2 | C11 | 179.9° | 180.0° |
| C3 | C2 | N2 | C1 | 176.0° | 180.0° |
| C3 | C2 | C11 | C10 | 0.4° | 0.0° |
| C3 | C2 | C11 | S1 | 179.9° | 180.0° |
| C2 | C3 | C8 | H4 | 0.0° | 0.0° |
| C4 | C9 | C10 | H5 | 180.0° | 179.9° |
| C4 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C4 | C5 | H6 | 0.1° | 0.1° |
| C4 | C9 | C10 | H8 | 179.5° | 179.9° |
| C2 | N2 | C1 | N1 | 173.6° | 180.0° |
| C2 | N2 | C1 | S1 | 6.2° | 0.0° |
| N2 | C2 | C11 | C10 | 179.6° | 180.0° |
| N2 | C2 | C11 | S1 | 0.2° | 0.0° |
| C1 | N2 | C2 | C11 | 4.1° | 0.0° |
| N2 | C1 | N1 | S1 | 179.8° | 180.0° |
| N2 | C1 | S1 | C11 | 5.4° | 0.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 179.7° |
| C2 | C11 | S1 | C1 | 2.7° | 0.0° |
| C2 | C11 | C10 | C9 | 0.7° | 0.0° |
| C2 | C11 | C10 | S1 | 179.3° | 180.0° |
| C2 | C11 | C10 | H8 | 179.3° | 179.9° |
| N1 | C1 | S1 | C11 | 174.5° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C1 | S1 | C11 | C10 | 176.7° | 180.0° |
| S1 | C1 | N1 | H1 | 179.8° | 180.0° |
| S1 | C1 | N1 | H2 | 60.2° | 0.3° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | S1 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.5° | 179.9° |
| S1 | C11 | C10 | H8 | 0.0° | 0.1° |
| H3 | C7 | C8 | H4 | 0.0° | 0.2° |
| H3 | C7 | C6 | H7 | 0.1° | 0.1° |
| H5 | C9 | C10 | H8 | 0.5° | 0.0° |
| H6 | C5 | C6 | H7 | 0.0° | 0.2° |
