A1CL0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.23Å | |
| O1 | C | sing | 1.35Å | 1.35Å | |
| C1 | C | sing | 1.46Å | 1.48Å | |
| C1 | C2 | doub | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N | sing | 1.34Å | 1.37Å | Aromatic |
| N | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C8 | doub | 1.42Å | 1.41Å | Aromatic |
| N1 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | 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 | 123.9° | 120.0° |
| O | C | C1 | 118.7° | 120.0° |
| O1 | C | C1 | 117.3° | 120.0° |
| C | O1 | H | 109.5° | 114.0° |
| C | C1 | C2 | 130.0° | 124.8° |
| C | C1 | C13 | 118.4° | 124.7° |
| C1 | C2 | C3 | 129.7° | 124.8° |
| C1 | C2 | C11 | 110.9° | 110.4° |
| C2 | C1 | C13 | 111.5° | 110.4° |
| C2 | C3 | C4 | 118.8° | 119.8° |
| C2 | C3 | C10 | 121.4° | 119.8° |
| C3 | C2 | C11 | 119.4° | 124.8° |
| C3 | C4 | C5 | 120.3° | 119.5° |
| C4 | C3 | C10 | 119.7° | 120.4° |
| C3 | C4 | H1 | 119.9° | 120.3° |
| C4 | C5 | N | 119.2° | 120.9° |
| C4 | C5 | C8 | 119.6° | 119.5° |
| C5 | C4 | H1 | 119.9° | 120.3° |
| C5 | N | C6 | 116.4° | 119.7° |
| N | C5 | C8 | 121.0° | 119.6° |
| N | C6 | C7 | 122.6° | 120.7° |
| N | C6 | H2 | 118.7° | 119.7° |
| C6 | C7 | N1 | 122.8° | 120.7° |
| C7 | C6 | H2 | 118.7° | 119.6° |
| C6 | C7 | H3 | 118.6° | 119.6° |
| C7 | N1 | C8 | 116.4° | 119.8° |
| N1 | C7 | H3 | 118.6° | 119.7° |
| C5 | C8 | N1 | 120.9° | 119.5° |
| C5 | C8 | C9 | 119.1° | 119.7° |
| N1 | C8 | C9 | 119.8° | 120.8° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C8 | C9 | H4 | 119.8° | 120.0° |
| C9 | C10 | C3 | 120.9° | 120.8° |
| C9 | C10 | H5 | 119.5° | 119.6° |
| C10 | C9 | H4 | 119.8° | 119.9° |
| C3 | C10 | H5 | 119.6° | 119.6° |
| C2 | C11 | C12 | 104.3° | 104.9° |
| C2 | C11 | H6 | 110.7° | 110.3° |
| C2 | C11 | H7 | 110.7° | 110.4° |
| C11 | C12 | C13 | 107.0° | 102.0° |
| C11 | C12 | H8 | 110.1° | 111.0° |
| C11 | C12 | H9 | 110.1° | 111.0° |
| C12 | C11 | H6 | 110.7° | 110.4° |
| C12 | C11 | H7 | 110.7° | 110.4° |
| C12 | C13 | C1 | 103.8° | 105.0° |
| C12 | C13 | H10 | 110.9° | 110.3° |
| C12 | C13 | H11 | 110.9° | 110.5° |
| C13 | C12 | H8 | 110.1° | 111.0° |
| C13 | C12 | H9 | 110.1° | 110.9° |
| C1 | C13 | H10 | 110.9° | 110.4° |
| C1 | C13 | H11 | 110.9° | 110.4° |
| H10 | C13 | H11 | 109.5° | 110.3° |
| H8 | C12 | H9 | 109.5° | 110.8° |
| H6 | C11 | H7 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 177.1° | 180.0° |
| O | C | C1 | C2 | 94.1° | 0.0° |
| O | C | C1 | C13 | 89.5° | 180.0° |
| O | C | O1 | H | 0.0° | 0.0° |
| O1 | C | C1 | C2 | 88.6° | 180.0° |
| O1 | C | C1 | C13 | 87.7° | 0.1° |
| C | C1 | C2 | C13 | 176.6° | 179.9° |
| C | C1 | C2 | C3 | 9.4° | 0.1° |
| C | C1 | C2 | C11 | 172.2° | 180.0° |
| C | C1 | C13 | C12 | 164.5° | 163.3° |
| C | C1 | C13 | H10 | 76.4° | 77.9° |
| C | C1 | C13 | H11 | 45.4° | 44.3° |
| C1 | C | O1 | H | 177.1° | 180.0° |
| C1 | C2 | C3 | C11 | 178.3° | 179.9° |
| C1 | C2 | C3 | C4 | 174.8° | 64.9° |
| C1 | C2 | C3 | C10 | 6.7° | 115.1° |
| C1 | C2 | C11 | C12 | 5.7° | 16.7° |
| C2 | C1 | C13 | C12 | 12.6° | 16.8° |
| C2 | C1 | C13 | H10 | 106.5° | 102.0° |
| C2 | C1 | C13 | H11 | 131.7° | 135.8° |
| C1 | C2 | C11 | H6 | 113.4° | 102.2° |
| C1 | C2 | C11 | H7 | 124.9° | 135.6° |
| C2 | C3 | C4 | C10 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 178.4° | 179.9° |
| C2 | C3 | C10 | C9 | 177.1° | 180.0° |
| C3 | C2 | C11 | C12 | 175.7° | 163.2° |
| C3 | C2 | C1 | C13 | 174.0° | 180.0° |
| C2 | C3 | C4 | H1 | 1.6° | 0.0° |
| C2 | C3 | C10 | H5 | 2.9° | 0.0° |
| C3 | C2 | C11 | H6 | 65.2° | 77.9° |
| C3 | C2 | C11 | H7 | 56.5° | 44.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | N | 174.2° | 179.9° |
| C3 | C4 | C5 | C8 | 0.8° | 0.1° |
| C4 | C3 | C10 | C9 | 1.4° | 0.0° |
| C4 | C3 | C2 | C11 | 3.5° | 115.0° |
| C4 | C3 | C10 | H5 | 178.6° | 180.0° |
| C4 | C5 | N | C8 | 175.0° | 179.9° |
| C4 | C5 | N | C6 | 174.6° | 180.0° |
| C4 | C5 | C8 | N1 | 175.1° | 180.0° |
| C4 | C5 | C8 | C9 | 0.5° | 0.1° |
| C5 | C4 | C3 | C10 | 0.1° | 0.1° |
| C5 | N | C6 | C7 | 0.3° | 0.0° |
| N | C5 | C8 | N1 | 0.1° | 0.1° |
| N | C5 | C8 | C9 | 174.5° | 180.0° |
| N | C5 | C4 | H1 | 5.8° | 0.1° |
| C5 | N | C6 | H2 | 179.6° | 180.0° |
| N | C6 | C7 | H2 | 180.0° | 179.9° |
| N | C6 | C7 | N1 | 0.3° | 0.1° |
| C6 | N | C5 | C8 | 0.4° | 0.1° |
| N | C6 | C7 | H3 | 179.7° | 180.0° |
| C6 | C7 | N1 | H3 | 180.0° | 179.9° |
| C6 | C7 | N1 | C8 | 0.9° | 0.1° |
| C7 | N1 | C8 | C5 | 0.8° | 0.1° |
| C7 | N1 | C8 | C9 | 173.8° | 180.0° |
| N1 | C7 | C6 | H2 | 179.7° | 180.0° |
| C5 | C8 | N1 | C9 | 174.5° | 179.9° |
| C5 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C5 | C4 | H1 | 179.2° | 180.0° |
| C5 | C8 | C9 | H4 | 179.3° | 180.0° |
| N1 | C8 | C9 | C10 | 173.9° | 179.9° |
| C8 | N1 | C7 | H3 | 179.1° | 180.0° |
| N1 | C8 | C9 | H4 | 6.1° | 0.1° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C3 | 1.7° | 0.0° |
| C8 | C9 | C10 | H5 | 178.3° | 180.0° |
| C9 | C10 | C3 | H5 | 180.0° | 180.0° |
| C10 | C3 | C2 | C11 | 175.0° | 65.0° |
| C10 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C10 | C9 | H4 | 178.3° | 180.0° |
| C2 | C11 | C12 | H6 | 119.2° | 118.8° |
| C2 | C11 | C12 | H7 | 119.2° | 119.0° |
| C2 | C11 | C12 | C13 | 13.3° | 25.4° |
| C11 | C2 | C1 | C13 | 4.4° | 0.1° |
| C2 | C11 | C12 | H8 | 132.9° | 143.6° |
| C2 | C11 | C12 | H9 | 106.3° | 92.8° |
| C2 | C11 | H6 | H7 | 122.4° | 122.3° |
| C11 | C12 | C13 | H8 | 119.6° | 118.2° |
| C11 | C12 | C13 | H9 | 119.6° | 118.2° |
| C11 | C12 | C13 | C1 | 15.6° | 25.4° |
| C11 | C12 | C13 | H10 | 103.5° | 93.5° |
| C11 | C12 | C13 | H11 | 134.7° | 144.4° |
| C11 | C12 | H8 | H9 | 121.1° | 123.7° |
| C12 | C11 | H6 | H7 | 122.4° | 122.2° |
| C12 | C13 | C1 | H10 | 119.1° | 118.8° |
| C12 | C13 | C1 | H11 | 119.1° | 119.0° |
| C12 | C13 | H10 | H11 | 122.6° | 122.3° |
| C13 | C12 | H8 | H9 | 121.1° | 123.7° |
| C13 | C12 | C11 | H6 | 105.9° | 93.5° |
| C13 | C12 | C11 | H7 | 132.4° | 144.3° |
| C1 | C13 | H10 | H11 | 122.6° | 122.2° |
| C1 | C13 | C12 | H8 | 135.2° | 143.6° |
| C1 | C13 | C12 | H9 | 104.1° | 92.8° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H5 | C10 | C9 | H4 | 1.7° | 0.0° |
| H10 | C13 | C12 | H8 | 16.1° | 24.8° |
| H10 | C13 | C12 | H9 | 136.9° | 148.4° |
| H11 | C13 | C12 | H8 | 105.7° | 97.4° |
| H11 | C13 | C12 | H9 | 15.0° | 26.2° |
| H8 | C12 | C11 | H6 | 13.7° | 24.7° |
| H8 | C12 | C11 | H7 | 107.9° | 97.4° |
| H9 | C12 | C11 | H6 | 134.5° | 148.4° |
| H9 | C12 | C11 | H7 | 12.8° | 26.2° |
