A1CI8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | |
| C2 | S4 | sing | 1.76Å | 1.76Å | |
| S4 | C5 | sing | 1.81Å | 1.83Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.50Å | 1.50Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| C13 | N3 | sing | 1.33Å | 1.37Å | |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 123.2° | 119.4° |
| O1 | C2 | S4 | 116.5° | 119.4° |
| N3 | C2 | S4 | 120.3° | 121.2° |
| C2 | N3 | C13 | 125.9° | 125.9° |
| C2 | N3 | H3 | 117.0° | 117.0° |
| C2 | S4 | C5 | 98.8° | 99.2° |
| S4 | C5 | C6 | 108.0° | 109.7° |
| S4 | C5 | C12 | 109.6° | 108.4° |
| S4 | C5 | H5 | 105.6° | 109.7° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C6 | C5 | C12 | 115.4° | 109.7° |
| C5 | C6 | C11 | 122.5° | 120.0° |
| C6 | C5 | H5 | 109.0° | 109.7° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C7 | C6 | C11 | 118.3° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C7 | H7 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C5 | C12 | C13 | 112.2° | 110.2° |
| C12 | C5 | H5 | 108.9° | 109.6° |
| C5 | C12 | H12A | 108.8° | 109.4° |
| C5 | C12 | H12B | 108.8° | 109.3° |
| C12 | C13 | O14 | 123.4° | 117.6° |
| C12 | C13 | N3 | 115.9° | 124.8° |
| C13 | C12 | H12A | 108.8° | 109.4° |
| C13 | C12 | H12B | 108.8° | 109.3° |
| O14 | C13 | N3 | 120.7° | 117.7° |
| C13 | N3 | H3 | 117.0° | 117.1° |
| C6 | C11 | H11 | 119.7° | 120.0° |
| H12A | C12 | H12B | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | S4 | 179.5° | 180.0° |
| O1 | C2 | S4 | C5 | 176.4° | 152.9° |
| O1 | C2 | N3 | C13 | 141.2° | 178.5° |
| O1 | C2 | N3 | H3 | 38.8° | 1.4° |
| N3 | C2 | S4 | C5 | 4.0° | 27.1° |
| C2 | N3 | C13 | C12 | 20.1° | 1.0° |
| C2 | N3 | C13 | O14 | 161.3° | 179.0° |
| C2 | N3 | C13 | H3 | 180.0° | 179.9° |
| C2 | S4 | C5 | C6 | 169.2° | 174.0° |
| C2 | S4 | C5 | C12 | 42.8° | 54.2° |
| S4 | C2 | N3 | C13 | 39.2° | 1.5° |
| C2 | S4 | C5 | H5 | 74.3° | 65.5° |
| S4 | C2 | N3 | H3 | 140.8° | 178.6° |
| S4 | C5 | C6 | C12 | 123.0° | 119.0° |
| S4 | C5 | C6 | H5 | 114.3° | 120.6° |
| S4 | C5 | C6 | C7 | 147.0° | 121.1° |
| S4 | C5 | C12 | H5 | 115.1° | 119.8° |
| S4 | C5 | C12 | C13 | 66.0° | 59.5° |
| S4 | C5 | C6 | C11 | 31.5° | 58.9° |
| S4 | C5 | C12 | H12A | 173.6° | 179.8° |
| S4 | C5 | C12 | H12B | 54.4° | 60.7° |
| C5 | C6 | C7 | C11 | 178.5° | 180.0° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| C5 | C6 | C11 | C10 | 178.5° | 179.7° |
| C6 | C5 | C12 | H5 | 122.8° | 120.5° |
| C6 | C5 | C12 | C13 | 171.9° | 179.3° |
| C5 | C6 | C7 | H7 | 1.4° | 0.0° |
| C5 | C6 | C11 | H11 | 1.5° | 0.2° |
| C6 | C5 | C12 | H12A | 51.5° | 60.4° |
| C6 | C5 | C12 | H12B | 67.7° | 59.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 0.0° | 0.3° |
| C7 | C6 | C5 | C12 | 90.1° | 120.0° |
| C6 | C7 | C8 | H8 | 179.9° | 179.8° |
| C7 | C6 | C5 | H5 | 32.7° | 0.5° |
| C7 | C6 | C11 | H11 | 180.0° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C6 | C11 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | C6 | 0.0° | 0.5° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.5° |
| C11 | C10 | C9 | H9 | 179.9° | 179.5° |
| C5 | C12 | C13 | H12A | 120.4° | 120.3° |
| C5 | C12 | C13 | H12B | 120.4° | 120.2° |
| C5 | C12 | C13 | O14 | 142.8° | 146.8° |
| C5 | C12 | C13 | N3 | 35.8° | 33.2° |
| C12 | C5 | C6 | C11 | 91.5° | 60.0° |
| C5 | C12 | H12A | H12B | 118.8° | 119.5° |
| C12 | C13 | O14 | N3 | 178.5° | 180.0° |
| C13 | C12 | C5 | H5 | 49.1° | 60.3° |
| C13 | C12 | H12A | H12B | 118.7° | 119.6° |
| C12 | C13 | N3 | H3 | 159.9° | 179.1° |
| O14 | C13 | C12 | H12A | 22.3° | 26.5° |
| O14 | C13 | C12 | H12B | 96.8° | 93.1° |
| O14 | C13 | N3 | H3 | 18.7° | 0.9° |
| N3 | C13 | C12 | H12A | 156.2° | 153.5° |
| N3 | C13 | C12 | H12B | 84.6° | 86.9° |
| C11 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C6 | C5 | H5 | 145.8° | 179.5° |
| H8 | C8 | C7 | H7 | 0.1° | 0.2° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.5° |
| H5 | C5 | C12 | H12A | 71.4° | 60.0° |
| H5 | C5 | C12 | H12B | 169.5° | 179.6° |
