A1C3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C8 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.47Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.34Å | 1.42Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | C1 | doub | 1.29Å | 1.32Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.32Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.2° | 121.0° |
| C6 | C7 | C8 | 120.8° | 119.5° |
| C6 | C7 | H3 | 119.6° | 120.2° |
| C7 | C6 | H5 | 119.9° | 119.5° |
| C6 | C5 | C4 | 120.4° | 120.9° |
| C6 | C5 | H4 | 119.8° | 119.6° |
| C5 | C6 | H5 | 119.9° | 119.5° |
| C7 | C8 | C9 | 120.7° | 121.1° |
| C7 | C8 | C3 | 118.9° | 119.3° |
| C8 | C7 | H3 | 119.6° | 120.2° |
| C10 | C9 | C8 | 121.7° | 119.8° |
| C10 | C9 | C11 | 118.1° | 119.7° |
| C9 | C10 | H7 | 109.5° | 109.4° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.8° | 119.5° |
| C4 | C5 | H4 | 119.8° | 119.5° |
| C5 | C4 | H6 | 119.6° | 120.3° |
| C9 | C8 | C3 | 120.5° | 119.6° |
| C8 | C9 | C11 | 120.2° | 120.5° |
| C8 | C3 | C4 | 119.0° | 119.8° |
| C8 | C3 | C2 | 118.4° | 119.5° |
| C9 | C11 | C12 | 119.8° | 122.0° |
| C9 | C11 | H10 | 120.1° | 119.0° |
| C4 | C3 | C2 | 122.6° | 120.8° |
| C3 | C4 | H6 | 119.6° | 120.2° |
| C3 | C2 | C12 | 119.0° | 117.6° |
| C3 | C2 | N2 | 126.4° | 129.2° |
| C11 | C12 | C2 | 122.1° | 120.8° |
| C11 | C12 | S1 | 129.3° | 130.9° |
| C12 | C11 | H10 | 120.1° | 119.0° |
| C12 | C2 | N2 | 114.6° | 113.2° |
| C2 | C12 | S1 | 108.7° | 108.3° |
| C2 | N2 | C1 | 110.5° | 117.9° |
| C12 | S1 | C1 | 91.1° | 90.4° |
| N2 | C1 | S1 | 115.1° | 110.2° |
| N2 | C1 | N1 | 122.4° | 124.9° |
| S1 | C1 | N1 | 122.5° | 124.9° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.0° | 0.6° |
| C6 | C7 | C8 | C9 | 180.0° | 179.7° |
| C6 | C7 | C8 | C3 | 0.0° | 0.2° |
| C7 | C6 | C5 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.2° |
| C6 | C5 | C4 | C3 | 0.0° | 0.9° |
| C5 | C6 | C7 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | H6 | 180.0° | 179.1° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | C3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 179.9° | 180.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.1° |
| C7 | C8 | C3 | C2 | 179.9° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C11 | 180.0° | 179.9° |
| C10 | C9 | C8 | C3 | 180.0° | 180.0° |
| C10 | C9 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C10 | C9 | C11 | H10 | 0.0° | 0.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.6° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 180.0° | 179.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C9 | C8 | C3 | C4 | 180.0° | 180.0° |
| C9 | C8 | C3 | C2 | 0.0° | 0.0° |
| C8 | C9 | C11 | C12 | 0.0° | 0.1° |
| C9 | C8 | C7 | H3 | 0.0° | 0.1° |
| C8 | C9 | C10 | H7 | 90.0° | 90.0° |
| C8 | C9 | C10 | H8 | 150.0° | 150.0° |
| C8 | C9 | C10 | H9 | 30.0° | 30.0° |
| C8 | C9 | C11 | H10 | 180.0° | 180.0° |
| C3 | C8 | C9 | C11 | 0.0° | 0.1° |
| C8 | C3 | C4 | C2 | 180.0° | 179.9° |
| C8 | C3 | C2 | C12 | 0.0° | 0.0° |
| C8 | C3 | C2 | N2 | 179.9° | 180.0° |
| C3 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C3 | C4 | H6 | 180.0° | 179.4° |
| C9 | C11 | C12 | H10 | 180.0° | 179.9° |
| C9 | C11 | C12 | C2 | 0.0° | 0.0° |
| C9 | C11 | C12 | S1 | 180.0° | 180.0° |
| C11 | C9 | C10 | H7 | 90.0° | 90.0° |
| C11 | C9 | C10 | H8 | 30.0° | 30.0° |
| C11 | C9 | C10 | H9 | 150.0° | 150.0° |
| C4 | C3 | C2 | C12 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C2 | C12 | C11 | 0.0° | 0.0° |
| C3 | C2 | C12 | N2 | 179.9° | 180.0° |
| C3 | C2 | C12 | S1 | 180.0° | 180.0° |
| C3 | C2 | N2 | C1 | 179.4° | 180.0° |
| C2 | C3 | C4 | H6 | 0.1° | 0.6° |
| C11 | C12 | C2 | S1 | 180.0° | 180.0° |
| C11 | C12 | C2 | N2 | 180.0° | 180.0° |
| C11 | C12 | S1 | C1 | 179.5° | 180.0° |
| C12 | C2 | N2 | C1 | 0.6° | 0.0° |
| C2 | C12 | S1 | C1 | 0.4° | 0.0° |
| C2 | C12 | C11 | H10 | 180.0° | 180.0° |
| N2 | C2 | C12 | S1 | 0.0° | 0.0° |
| C2 | N2 | C1 | S1 | 0.9° | 0.0° |
| C2 | N2 | C1 | N1 | 179.2° | 180.0° |
| C12 | S1 | C1 | N2 | 0.8° | 0.0° |
| C12 | S1 | C1 | N1 | 179.3° | 180.0° |
| S1 | C12 | C11 | H10 | 0.0° | 0.0° |
| N2 | C1 | S1 | N1 | 179.9° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 179.7° |
| S1 | C1 | N1 | H1 | 179.9° | 180.0° |
| S1 | C1 | N1 | H2 | 59.9° | 0.3° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| H3 | C7 | C6 | H5 | 0.0° | 0.3° |
| H4 | C5 | C6 | H5 | 0.0° | 0.2° |
| H4 | C5 | C4 | H6 | 0.0° | 0.0° |
| H7 | C10 | H8 | H9 | 119.9° | 120.0° |
