A1CLY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.35Å | |
| C7 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.35Å | Aromatic |
| C14 | S15 | sing | 1.71Å | 1.69Å | Aromatic |
| C10 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| S15 | C11 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 123.8° | 120.0° |
| O1 | C2 | C11 | 120.5° | 120.0° |
| C2 | N3 | C4 | 127.3° | 120.0° |
| N3 | C2 | C11 | 115.7° | 120.0° |
| C2 | N3 | H3 | 116.3° | 120.0° |
| N3 | C4 | C5 | 122.1° | 120.1° |
| N3 | C4 | C10 | 117.9° | 120.0° |
| C4 | N3 | H3 | 116.4° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | C10 | 119.9° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 118.9° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.0° |
| C6 | C7 | F8 | 118.9° | 120.0° |
| C6 | C7 | C9 | 122.5° | 120.1° |
| C7 | C6 | H6 | 120.6° | 120.0° |
| F8 | C7 | C9 | 118.6° | 119.9° |
| C7 | C9 | C10 | 118.7° | 120.0° |
| C7 | C9 | H9 | 120.7° | 120.0° |
| C9 | C10 | C4 | 120.1° | 119.9° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C9 | H9 | 120.7° | 120.0° |
| C2 | C11 | C12 | 133.0° | 125.4° |
| C2 | C11 | S15 | 115.9° | 125.4° |
| C11 | C12 | C13 | 111.9° | 113.3° |
| C12 | C11 | S15 | 111.0° | 109.1° |
| C11 | C12 | H12 | 124.0° | 123.4° |
| C12 | C13 | C14 | 112.7° | 115.1° |
| C13 | C12 | H12 | 124.1° | 123.3° |
| C12 | C13 | H13 | 123.7° | 122.5° |
| C13 | C14 | S15 | 112.4° | 110.9° |
| C13 | C14 | H14 | 123.8° | 124.5° |
| C14 | C13 | H13 | 123.7° | 122.4° |
| C14 | S15 | C11 | 92.0° | 91.6° |
| S15 | C14 | H14 | 123.8° | 124.5° |
| C4 | C10 | H10 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C11 | 179.8° | 180.0° |
| O1 | C2 | N3 | C4 | 0.9° | 5.3° |
| O1 | C2 | C11 | C12 | 152.8° | 0.0° |
| O1 | C2 | C11 | S15 | 29.7° | 179.4° |
| O1 | C2 | N3 | H3 | 179.1° | 174.6° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 106.2° | 146.6° |
| N3 | C2 | C11 | C12 | 27.1° | 180.0° |
| C2 | N3 | C4 | C10 | 69.3° | 33.3° |
| N3 | C2 | C11 | S15 | 150.5° | 0.6° |
| N3 | C4 | C5 | C10 | 175.4° | 179.9° |
| N3 | C4 | C5 | C6 | 175.3° | 180.0° |
| N3 | C4 | C10 | C9 | 175.5° | 179.8° |
| C4 | N3 | C2 | C11 | 179.3° | 174.7° |
| N3 | C4 | C10 | H10 | 4.5° | 0.1° |
| N3 | C4 | C5 | H5 | 4.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C10 | C9 | 0.1° | 0.3° |
| C5 | C4 | C10 | H10 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | N3 | H3 | 73.8° | 33.3° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | F8 | 178.8° | 179.9° |
| C5 | C6 | C7 | C9 | 0.1° | 0.3° |
| C6 | C5 | C4 | C10 | 0.1° | 0.1° |
| C6 | C7 | F8 | C9 | 178.8° | 179.7° |
| C6 | C7 | C9 | C10 | 0.1° | 0.6° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| F8 | C7 | C9 | C10 | 178.9° | 179.7° |
| F8 | C7 | C6 | H6 | 1.2° | 0.0° |
| F8 | C7 | C9 | H9 | 1.2° | 0.3° |
| C7 | C9 | C10 | H9 | 180.0° | 179.5° |
| C7 | C9 | C10 | C4 | 0.1° | 0.5° |
| C7 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C7 | C6 | H6 | 179.9° | 179.7° |
| C9 | C10 | C4 | H10 | 180.0° | 179.7° |
| C2 | C11 | C12 | S15 | 177.6° | 179.5° |
| C2 | C11 | C12 | C13 | 177.6° | 179.9° |
| C2 | C11 | S15 | C14 | 178.1° | 179.9° |
| C2 | C11 | C12 | H12 | 2.3° | 0.3° |
| C11 | C2 | N3 | H3 | 0.7° | 5.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C11 | S15 | C14 | 0.0° | 0.4° |
| C11 | C12 | C13 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | S15 | 0.0° | 0.0° |
| C13 | C12 | C11 | S15 | 0.0° | 0.5° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C13 | C14 | S15 | H14 | 180.0° | 179.7° |
| C13 | C14 | S15 | C11 | 0.0° | 0.3° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| S15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C10 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C4 | N3 | H3 | 110.7° | 146.8° |
| C11 | S15 | C14 | H14 | 180.0° | 180.0° |
| S15 | C11 | C12 | H12 | 180.0° | 179.8° |
| H14 | C14 | C13 | H13 | 0.1° | 0.4° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| H10 | C10 | C9 | H9 | 0.1° | 0.3° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
