A1CLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.24Å | |
| O1 | C | sing | 1.35Å | 1.27Å | |
| C1 | C | sing | 1.42Å | 1.47Å | |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.74Å | Aromatic |
| S | C6 | sing | 1.71Å | 1.73Å | Aromatic |
| C6 | N | doub | 1.28Å | 1.29Å | Aromatic |
| C5 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| N | C7 | sing | 1.34Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | C1 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H | sing | 0.97Å | 0.95Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 119.7° | 119.9° |
| O | C | C1 | 117.3° | 120.0° |
| O1 | C | C1 | 120.1° | 120.0° |
| C | O1 | H | 109.5° | 114.1° |
| C | C1 | C2 | 125.3° | 124.8° |
| C | C1 | C12 | 123.0° | 124.8° |
| C1 | C2 | C3 | 130.7° | 124.8° |
| C1 | C2 | C10 | 110.6° | 110.4° |
| C2 | C1 | C12 | 110.9° | 110.4° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | C9 | 119.5° | 120.2° |
| C3 | C2 | C10 | 118.4° | 124.8° |
| C3 | C4 | C5 | 118.8° | 119.8° |
| C4 | C3 | C9 | 119.6° | 119.7° |
| C3 | C4 | H1 | 120.6° | 120.1° |
| C4 | C5 | S | 128.8° | 131.6° |
| C4 | C5 | C7 | 121.8° | 120.4° |
| C5 | C4 | H1 | 120.6° | 120.1° |
| C5 | S | C6 | 88.7° | 90.8° |
| S | C5 | C7 | 109.4° | 108.0° |
| S | C6 | N | 117.1° | 111.5° |
| S | C6 | H2 | 121.5° | 124.2° |
| C6 | N | C7 | 109.9° | 117.9° |
| N | C6 | H2 | 121.4° | 124.3° |
| C5 | C7 | N | 114.9° | 111.8° |
| C5 | C7 | C8 | 119.0° | 118.8° |
| N | C7 | C8 | 126.1° | 129.4° |
| C7 | C8 | C9 | 119.6° | 120.6° |
| C7 | C8 | H3 | 120.2° | 119.7° |
| C8 | C9 | C3 | 121.2° | 120.6° |
| C9 | C8 | H3 | 120.2° | 119.7° |
| C8 | C9 | H4 | 119.4° | 119.6° |
| C3 | C9 | H4 | 119.4° | 119.8° |
| C2 | C10 | C11 | 104.2° | 105.0° |
| C2 | C10 | H5 | 110.8° | 110.4° |
| C2 | C10 | H6 | 110.8° | 110.5° |
| C10 | C11 | C12 | 105.8° | 102.0° |
| C11 | C10 | H5 | 110.8° | 110.3° |
| C11 | C10 | H6 | 110.8° | 110.4° |
| C10 | C11 | H7 | 110.4° | 110.9° |
| C10 | C11 | H8 | 110.4° | 111.0° |
| C11 | C12 | C1 | 103.4° | 104.9° |
| C11 | C12 | H10 | 111.0° | 110.4° |
| C11 | C12 | H9 | 111.0° | 110.5° |
| C12 | C11 | H7 | 110.4° | 110.9° |
| C12 | C11 | H8 | 110.4° | 110.9° |
| C1 | C12 | H10 | 111.0° | 110.3° |
| C1 | C12 | H9 | 111.0° | 110.3° |
| H5 | C10 | H6 | 109.5° | 110.3° |
| H10 | C12 | H9 | 109.5° | 110.3° |
| H7 | C11 | H8 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 159.9° | 179.9° |
| O | C | C1 | C2 | 79.0° | 0.0° |
| O | C | C1 | C12 | 111.9° | 180.0° |
| O | C | O1 | H | 0.0° | 0.0° |
| O1 | C | C1 | C2 | 120.7° | 179.9° |
| O1 | C | C1 | C12 | 48.5° | 0.0° |
| C | C1 | C2 | C12 | 170.3° | 180.0° |
| C | C1 | C2 | C3 | 8.2° | 0.1° |
| C | C1 | C2 | C10 | 177.8° | 180.0° |
| C | C1 | C12 | C11 | 168.0° | 163.2° |
| C1 | C | O1 | H | 159.9° | 180.0° |
| C | C1 | C12 | H10 | 49.0° | 77.9° |
| C | C1 | C12 | H9 | 73.0° | 44.3° |
| C1 | C2 | C3 | C10 | 173.7° | 179.9° |
| C1 | C2 | C3 | C4 | 30.3° | 65.1° |
| C1 | C2 | C3 | C9 | 147.4° | 114.5° |
| C1 | C2 | C10 | C11 | 2.7° | 16.7° |
| C2 | C1 | C12 | C11 | 21.5° | 16.8° |
| C1 | C2 | C10 | H5 | 121.8° | 102.1° |
| C1 | C2 | C10 | H6 | 116.5° | 135.7° |
| C2 | C1 | C12 | H10 | 140.5° | 102.1° |
| C2 | C1 | C12 | H9 | 97.6° | 135.8° |
| C2 | C3 | C4 | C9 | 177.7° | 179.6° |
| C2 | C3 | C4 | C5 | 176.6° | 180.0° |
| C2 | C3 | C9 | C8 | 176.1° | 180.0° |
| C3 | C2 | C10 | C11 | 177.6° | 163.2° |
| C3 | C2 | C1 | C12 | 162.1° | 180.0° |
| C2 | C3 | C4 | H1 | 3.4° | 0.2° |
| C3 | C2 | C10 | H5 | 63.3° | 78.0° |
| C3 | C2 | C10 | H6 | 58.4° | 44.2° |
| C2 | C3 | C9 | H4 | 3.9° | 0.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | S | 178.6° | 179.7° |
| C3 | C4 | C5 | C7 | 0.1° | 0.2° |
| C4 | C3 | C9 | C8 | 1.6° | 0.4° |
| C4 | C3 | C2 | C10 | 143.4° | 115.0° |
| C4 | C3 | C9 | H4 | 178.4° | 179.7° |
| C4 | C5 | S | C7 | 178.7° | 180.0° |
| C4 | C5 | S | C6 | 178.2° | 180.0° |
| C4 | C5 | C7 | N | 178.3° | 180.0° |
| C4 | C5 | C7 | C8 | 0.8° | 0.1° |
| C5 | C4 | C3 | C9 | 1.1° | 0.5° |
| C5 | S | C6 | N | 0.4° | 0.0° |
| S | C5 | C7 | N | 0.5° | 0.0° |
| S | C5 | C7 | C8 | 179.6° | 180.0° |
| S | C5 | C4 | H1 | 1.4° | 0.0° |
| C5 | S | C6 | H2 | 179.6° | 180.0° |
| S | C6 | N | H2 | 180.0° | 180.0° |
| C6 | S | C5 | C7 | 0.5° | 0.0° |
| S | C6 | N | C7 | 0.1° | 0.1° |
| C6 | N | C7 | C5 | 0.3° | 0.1° |
| C6 | N | C7 | C8 | 179.3° | 180.0° |
| C5 | C7 | N | C8 | 179.0° | 179.9° |
| C5 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C5 | C4 | H1 | 179.9° | 179.9° |
| C5 | C7 | C8 | H3 | 179.6° | 180.0° |
| N | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | N | C6 | H2 | 179.9° | 180.0° |
| N | C7 | C8 | H3 | 1.4° | 0.1° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C3 | 0.9° | 0.2° |
| C7 | C8 | C9 | H4 | 179.1° | 180.0° |
| C8 | C9 | C3 | H4 | 180.0° | 179.8° |
| C9 | C3 | C2 | C10 | 39.0° | 65.4° |
| C9 | C3 | C4 | H1 | 178.9° | 179.8° |
| C3 | C9 | C8 | H3 | 179.2° | 179.7° |
| C2 | C10 | C11 | H5 | 119.2° | 118.9° |
| C2 | C10 | C11 | H6 | 119.2° | 119.0° |
| C2 | C10 | C11 | C12 | 15.7° | 25.4° |
| C10 | C2 | C1 | C12 | 12.0° | 0.1° |
| C2 | C10 | H5 | H6 | 122.4° | 122.3° |
| C2 | C10 | C11 | H7 | 103.8° | 92.8° |
| C2 | C10 | C11 | H8 | 135.1° | 143.6° |
| C10 | C11 | C12 | H7 | 119.5° | 118.2° |
| C10 | C11 | C12 | H8 | 119.4° | 118.3° |
| C10 | C11 | C12 | C1 | 22.0° | 25.4° |
| C11 | C10 | H5 | H6 | 122.5° | 122.1° |
| C10 | C11 | C12 | H10 | 141.0° | 93.4° |
| C10 | C11 | C12 | H9 | 97.0° | 144.3° |
| C10 | C11 | H7 | H8 | 121.7° | 123.7° |
| C11 | C12 | C1 | H10 | 119.0° | 118.9° |
| C11 | C12 | C1 | H9 | 119.0° | 119.0° |
| C12 | C11 | C10 | H5 | 134.8° | 93.5° |
| C12 | C11 | C10 | H6 | 103.5° | 144.5° |
| C11 | C12 | H10 | H9 | 122.9° | 122.4° |
| C12 | C11 | H7 | H8 | 121.7° | 123.7° |
| C1 | C12 | H10 | H9 | 122.8° | 122.2° |
| C1 | C12 | C11 | H7 | 97.5° | 92.7° |
| C1 | C12 | C11 | H8 | 141.4° | 143.7° |
| H3 | C8 | C9 | H4 | 0.8° | 0.1° |
| H5 | C10 | C11 | H7 | 15.4° | 148.4° |
| H5 | C10 | C11 | H8 | 105.7° | 24.8° |
| H6 | C10 | C11 | H7 | 137.0° | 26.3° |
| H6 | C10 | C11 | H8 | 15.9° | 97.3° |
| H10 | C12 | C11 | H7 | 21.5° | 148.4° |
| H10 | C12 | C11 | H8 | 99.6° | 24.9° |
| H9 | C12 | C11 | H7 | 143.5° | 26.1° |
| H9 | C12 | C11 | H8 | 22.4° | 97.4° |
