A1CL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.25Å | |
| C2 | C3 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.40Å | 1.44Å | |
| N6 | C7 | sing | 1.34Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C7 | O11 | doub | 1.21Å | 1.22Å | |
| C5 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O15 | doub | 1.22Å | 1.25Å | |
| C14 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | N6 | sing | 1.47Å | 1.48Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 115.9° | 120.0° |
| O1 | C2 | O15 | 126.2° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C3 | C2 | O15 | 117.9° | 120.0° |
| C2 | C3 | C14 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C4 | C3 | C14 | 119.7° | 119.8° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | N6 | 120.3° | 120.0° |
| C4 | C5 | C12 | 119.3° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C5 | N6 | C7 | 125.9° | 124.4° |
| N6 | C5 | C12 | 120.4° | 120.0° |
| C5 | N6 | C10 | 120.5° | 124.3° |
| N6 | C7 | C8 | 107.9° | 110.1° |
| N6 | C7 | O11 | 125.5° | 124.9° |
| C7 | N6 | C10 | 113.6° | 111.3° |
| C7 | C8 | C9 | 105.3° | 104.2° |
| C8 | C7 | O11 | 126.6° | 125.0° |
| C7 | C8 | H8A | 110.5° | 110.5° |
| C7 | C8 | H8B | 110.5° | 110.5° |
| C8 | C9 | C10 | 107.2° | 101.8° |
| C9 | C8 | H8A | 110.5° | 110.5° |
| C9 | C8 | H8B | 110.5° | 110.5° |
| C8 | C9 | H9A | 110.0° | 111.0° |
| C8 | C9 | H9B | 110.0° | 111.0° |
| C9 | C10 | N6 | 104.2° | 105.5° |
| C9 | C10 | H10A | 110.8° | 110.3° |
| C9 | C10 | H10B | 110.8° | 110.3° |
| C10 | C9 | H9A | 110.0° | 111.0° |
| C10 | C9 | H9B | 110.1° | 110.9° |
| C5 | C12 | C13 | 120.3° | 120.3° |
| C5 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | C14 | 119.5° | 120.2° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | H13 | 120.3° | 119.9° |
| C13 | C14 | C3 | 121.2° | 120.0° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C13 | C14 | H14 | 119.4° | 120.0° |
| C3 | C14 | H14 | 119.4° | 120.0° |
| N6 | C10 | H10A | 110.8° | 110.2° |
| N6 | C10 | H10B | 110.8° | 110.3° |
| H10A | C10 | H10B | 109.5° | 110.2° |
| H8A | C8 | H8B | 109.5° | 110.5° |
| H9A | C9 | H9B | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O15 | 178.6° | 180.0° |
| O1 | C2 | C3 | C4 | 168.0° | 180.0° |
| O1 | C2 | C3 | C14 | 1.8° | 0.0° |
| C2 | C3 | C4 | C14 | 169.9° | 180.0° |
| C2 | C3 | C4 | C5 | 168.9° | 179.7° |
| C2 | C3 | C14 | C13 | 168.9° | 180.0° |
| C2 | C3 | C14 | H14 | 11.1° | 0.0° |
| C2 | C3 | C4 | H4 | 11.1° | 0.0° |
| C3 | C2 | O1 | H1 | 178.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | N6 | 176.8° | 180.0° |
| C3 | C4 | C5 | C12 | 0.7° | 0.5° |
| C4 | C3 | C14 | C13 | 0.9° | 0.0° |
| C4 | C3 | C2 | O15 | 10.6° | 0.0° |
| C4 | C3 | C14 | H14 | 179.1° | 180.0° |
| C4 | C5 | N6 | C12 | 177.5° | 179.5° |
| C4 | C5 | N6 | C7 | 17.1° | 5.6° |
| C4 | C5 | C12 | C13 | 0.3° | 0.5° |
| C5 | C4 | C3 | C14 | 1.0° | 0.3° |
| C4 | C5 | N6 | C10 | 163.4° | 174.3° |
| C4 | C5 | C12 | H12 | 179.7° | 179.7° |
| C5 | N6 | C7 | C10 | 179.6° | 179.9° |
| C5 | N6 | C7 | C8 | 165.6° | 179.6° |
| C5 | N6 | C10 | C9 | 170.3° | 163.0° |
| C5 | N6 | C7 | O11 | 14.0° | 0.4° |
| N6 | C5 | C12 | C13 | 177.2° | 180.0° |
| C5 | N6 | C10 | H10A | 51.1° | 44.0° |
| C5 | N6 | C10 | H10B | 70.5° | 77.9° |
| N6 | C5 | C12 | H12 | 2.8° | 0.3° |
| N6 | C5 | C4 | H4 | 3.2° | 0.3° |
| N6 | C7 | C8 | O11 | 179.6° | 180.0° |
| N6 | C7 | C8 | C9 | 12.5° | 16.2° |
| C7 | N6 | C10 | C9 | 9.3° | 17.0° |
| C7 | N6 | C5 | C12 | 165.4° | 173.8° |
| C7 | N6 | C10 | H10A | 128.4° | 136.0° |
| C7 | N6 | C10 | H10B | 109.9° | 102.1° |
| N6 | C7 | C8 | H8A | 106.8° | 134.9° |
| N6 | C7 | C8 | H8B | 131.9° | 102.5° |
| C7 | C8 | C9 | H8A | 119.3° | 118.7° |
| C7 | C8 | C9 | H8B | 119.4° | 118.7° |
| C7 | C8 | C9 | C10 | 6.8° | 24.8° |
| C8 | C7 | N6 | C10 | 14.0° | 0.4° |
| C7 | C8 | H8A | H8B | 121.9° | 122.6° |
| C7 | C8 | C9 | H9A | 126.5° | 142.9° |
| C7 | C8 | C9 | H9B | 112.8° | 93.3° |
| C8 | C9 | C10 | H9A | 119.7° | 118.2° |
| C8 | C9 | C10 | H9B | 119.6° | 118.1° |
| C9 | C8 | C7 | O11 | 167.9° | 163.8° |
| C8 | C9 | C10 | N6 | 0.7° | 25.4° |
| C8 | C9 | C10 | H10A | 119.8° | 144.4° |
| C8 | C9 | C10 | H10B | 118.5° | 93.6° |
| C9 | C8 | H8A | H8B | 121.9° | 122.6° |
| C8 | C9 | H9A | H9B | 121.0° | 123.8° |
| C9 | C10 | N6 | H10A | 119.2° | 119.0° |
| C9 | C10 | N6 | H10B | 119.2° | 119.1° |
| C9 | C10 | H10A | H10B | 122.4° | 122.0° |
| C10 | C9 | C8 | H8A | 112.5° | 143.5° |
| C10 | C9 | C8 | H8B | 126.2° | 93.9° |
| C10 | C9 | H9A | H9B | 121.1° | 123.8° |
| O11 | C7 | N6 | C10 | 166.4° | 179.6° |
| O11 | C7 | C8 | H8A | 72.8° | 45.1° |
| O11 | C7 | C8 | H8B | 48.5° | 77.5° |
| C5 | C12 | C13 | H12 | 180.0° | 179.7° |
| C5 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C5 | N6 | C10 | 14.1° | 6.2° |
| C5 | C12 | C13 | H13 | 179.8° | 179.7° |
| C12 | C5 | C4 | H4 | 179.3° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C3 | 0.5° | 0.0° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C13 | C14 | C3 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| O15 | C2 | C3 | C14 | 179.6° | 180.0° |
| O15 | C2 | O1 | H1 | 0.0° | 0.1° |
| C3 | C14 | C13 | H13 | 179.5° | 180.0° |
| C14 | C3 | C4 | H4 | 179.0° | 180.0° |
| N6 | C10 | H10A | H10B | 122.4° | 121.9° |
| N6 | C10 | C9 | H9A | 119.0° | 143.6° |
| N6 | C10 | C9 | H9B | 120.3° | 92.7° |
| H10A | C10 | C9 | H9A | 0.2° | 97.5° |
| H10A | C10 | C9 | H9B | 120.5° | 26.3° |
| H10B | C10 | C9 | H9A | 121.8° | 24.5° |
| H10B | C10 | C9 | H9B | 1.1° | 148.2° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H8A | C8 | C9 | H9A | 7.2° | 98.4° |
| H8A | C8 | C9 | H9B | 127.8° | 25.4° |
| H8B | C8 | C9 | H9A | 114.1° | 24.2° |
| H8B | C8 | C9 | H9B | 6.5° | 148.0° |
