A1L6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N19 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| CL2 | C11 | sing | 1.74Å | 1.79Å | |
| C19 | N1 | sing | 1.46Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C20 | sing | 1.43Å | 1.43Å | |
| O20 | C8 | sing | 1.43Å | 1.44Å | |
| N19 | C6 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.34Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C5 | sing | 1.51Å | 1.48Å | |
| C13 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.80Å | |
| C21 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | CL4 | sing | 1.74Å | 1.80Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | CL8 | sing | 1.74Å | 1.80Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C11 | 120.4° | 120.0° |
| C9 | C10 | C1 | 120.2° | 120.0° |
| C10 | C9 | H6 | 119.8° | 119.9° |
| C9 | C10 | H7 | 119.9° | 120.0° |
| C9 | C11 | CL2 | 120.0° | 120.0° |
| C9 | C11 | C13 | 119.4° | 120.0° |
| C11 | C9 | H6 | 119.8° | 120.0° |
| C10 | C1 | C8 | 119.5° | 120.0° |
| C10 | C1 | C2 | 119.5° | 120.0° |
| C1 | C10 | H7 | 119.9° | 120.0° |
| N19 | C3 | N1 | 109.0° | 108.7° |
| C3 | N19 | C6 | 107.5° | 109.2° |
| N19 | C3 | H1 | 125.5° | 125.6° |
| C3 | N1 | C19 | 126.6° | 126.4° |
| C3 | N1 | C7 | 108.2° | 107.3° |
| N1 | C3 | H1 | 125.5° | 125.7° |
| CL2 | C11 | C13 | 120.5° | 120.0° |
| N1 | C19 | C20 | 110.2° | 109.5° |
| C19 | N1 | C7 | 125.2° | 126.4° |
| N1 | C19 | H11 | 109.3° | 109.5° |
| N1 | C19 | H12 | 109.3° | 109.5° |
| C19 | C20 | O20 | 111.5° | 109.5° |
| C19 | C20 | C5 | 113.2° | 109.5° |
| C20 | C19 | H11 | 109.2° | 109.5° |
| C20 | C19 | H12 | 109.3° | 109.5° |
| C19 | C20 | H13 | 108.6° | 109.5° |
| C11 | C13 | C2 | 120.3° | 120.0° |
| C11 | C13 | H8 | 119.8° | 120.0° |
| C20 | O20 | C8 | 110.2° | 114.0° |
| O20 | C20 | C5 | 104.6° | 109.4° |
| O20 | C20 | H13 | 109.8° | 109.5° |
| O20 | C8 | C1 | 111.4° | 109.5° |
| O20 | C8 | H4 | 109.0° | 109.4° |
| O20 | C8 | H5 | 109.0° | 109.5° |
| N19 | C6 | C7 | 107.4° | 108.0° |
| N19 | C6 | H2 | 126.3° | 126.0° |
| N1 | C7 | C6 | 107.9° | 106.8° |
| N1 | C7 | H3 | 126.1° | 126.6° |
| C8 | C1 | C2 | 121.1° | 120.0° |
| C1 | C8 | H4 | 109.0° | 109.5° |
| C1 | C8 | H5 | 109.0° | 109.5° |
| C1 | C2 | C13 | 120.2° | 120.0° |
| C1 | C2 | CL1 | 121.0° | 120.0° |
| C20 | C5 | C21 | 119.0° | 120.0° |
| C20 | C5 | C14 | 121.2° | 120.0° |
| C5 | C20 | H13 | 109.1° | 109.5° |
| C13 | C2 | CL1 | 118.9° | 120.0° |
| C2 | C13 | H8 | 119.9° | 120.0° |
| C7 | C6 | H2 | 126.3° | 126.0° |
| C6 | C7 | H3 | 126.1° | 126.6° |
| C5 | C21 | C17 | 120.4° | 120.1° |
| C21 | C5 | C14 | 119.8° | 120.0° |
| C5 | C21 | H14 | 119.8° | 120.0° |
| C21 | C17 | C16 | 119.3° | 120.0° |
| C21 | C17 | H10 | 120.3° | 120.0° |
| C17 | C21 | H14 | 119.8° | 119.9° |
| C5 | C14 | CL4 | 123.4° | 120.0° |
| C5 | C14 | C15 | 119.3° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | CL8 | 121.6° | 120.0° |
| C16 | C17 | H10 | 120.4° | 120.0° |
| CL4 | C14 | C15 | 117.2° | 120.0° |
| C14 | C15 | C16 | 121.0° | 120.0° |
| C14 | C15 | H9 | 119.5° | 120.0° |
| C15 | C16 | CL8 | 118.3° | 120.0° |
| C16 | C15 | H9 | 119.5° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C1 | H7 | 180.0° | 179.9° |
| C10 | C9 | C11 | CL2 | 179.7° | 180.0° |
| C10 | C9 | C11 | C13 | 0.2° | 0.2° |
| C9 | C10 | C1 | C8 | 179.8° | 180.0° |
| C9 | C10 | C1 | C2 | 0.6° | 0.3° |
| C11 | C9 | C10 | C1 | 0.4° | 0.1° |
| C9 | C11 | CL2 | C13 | 179.9° | 179.8° |
| C9 | C11 | C13 | C2 | 0.1° | 0.3° |
| C11 | C9 | C10 | H7 | 179.6° | 180.0° |
| C9 | C11 | C13 | H8 | 179.9° | 180.0° |
| C10 | C1 | C8 | O20 | 71.5° | 0.3° |
| C10 | C1 | C8 | C2 | 179.6° | 179.7° |
| C10 | C1 | C2 | C13 | 0.5° | 0.2° |
| C10 | C1 | C2 | CL1 | 179.8° | 179.7° |
| C10 | C1 | C8 | H4 | 168.2° | 120.3° |
| C10 | C1 | C8 | H5 | 48.7° | 119.7° |
| C1 | C10 | C9 | H6 | 179.6° | 179.9° |
| N19 | C3 | N1 | H1 | 180.0° | 179.8° |
| N19 | C3 | N1 | C19 | 179.7° | 180.0° |
| N19 | C3 | N1 | C7 | 0.0° | 0.0° |
| C3 | N19 | C6 | C7 | 0.0° | 0.0° |
| C3 | N19 | C6 | H2 | 180.0° | 180.0° |
| C3 | N1 | C19 | C7 | 179.6° | 180.0° |
| C3 | N1 | C19 | C20 | 98.3° | 90.0° |
| N1 | C3 | N19 | C6 | 0.0° | 0.0° |
| C3 | N1 | C7 | C6 | 0.0° | 0.0° |
| C3 | N1 | C7 | H3 | 180.0° | 180.0° |
| C3 | N1 | C19 | H11 | 21.8° | 30.0° |
| C3 | N1 | C19 | H12 | 141.6° | 150.0° |
| CL2 | C11 | C13 | C2 | 179.8° | 179.9° |
| CL2 | C11 | C9 | H6 | 0.3° | 0.0° |
| CL2 | C11 | C13 | H8 | 0.3° | 0.3° |
| N1 | C19 | C20 | H11 | 120.1° | 120.1° |
| N1 | C19 | C20 | H12 | 120.1° | 120.0° |
| N1 | C19 | C20 | O20 | 145.9° | 65.0° |
| N1 | C19 | C20 | C5 | 96.4° | 175.0° |
| C19 | N1 | C7 | C6 | 179.7° | 180.0° |
| C19 | N1 | C3 | H1 | 0.4° | 0.2° |
| C19 | N1 | C7 | H3 | 0.3° | 0.1° |
| N1 | C19 | H11 | H12 | 119.7° | 120.0° |
| N1 | C19 | C20 | H13 | 24.9° | 55.0° |
| C19 | C20 | O20 | C5 | 122.6° | 120.0° |
| C19 | C20 | O20 | H13 | 120.3° | 120.0° |
| C19 | C20 | O20 | C8 | 171.5° | 90.0° |
| C20 | C19 | N1 | C7 | 82.2° | 90.0° |
| C19 | C20 | C5 | H13 | 121.0° | 120.0° |
| C19 | C20 | C5 | C21 | 65.5° | 94.7° |
| C19 | C20 | C5 | C14 | 117.0° | 85.0° |
| C20 | C19 | H11 | H12 | 119.6° | 119.9° |
| C11 | C13 | C2 | C1 | 0.3° | 0.1° |
| C11 | C13 | C2 | H8 | 180.0° | 179.6° |
| C11 | C13 | C2 | CL1 | 179.9° | 180.0° |
| C13 | C11 | C9 | H6 | 179.8° | 179.7° |
| C20 | O20 | C8 | C1 | 149.4° | 180.0° |
| O20 | C20 | C5 | H13 | 117.5° | 120.0° |
| O20 | C20 | C5 | C21 | 56.0° | 25.3° |
| O20 | C20 | C5 | C14 | 121.5° | 155.0° |
| C20 | O20 | C8 | H4 | 29.1° | 60.0° |
| C20 | O20 | C8 | H5 | 90.3° | 60.0° |
| O20 | C20 | C19 | H11 | 25.8° | 174.9° |
| O20 | C20 | C19 | H12 | 93.9° | 55.0° |
| O20 | C8 | C1 | H4 | 120.3° | 120.0° |
| O20 | C8 | C1 | H5 | 120.3° | 120.1° |
| O20 | C8 | C1 | C2 | 108.9° | 180.0° |
| C8 | O20 | C20 | C5 | 65.9° | 150.0° |
| O20 | C8 | H4 | H5 | 119.1° | 120.0° |
| C8 | O20 | C20 | H13 | 51.1° | 30.0° |
| N19 | C6 | C7 | N1 | 0.0° | 0.0° |
| N19 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | N19 | C3 | H1 | 180.0° | 179.7° |
| N19 | C6 | C7 | H3 | 180.0° | 180.0° |
| N1 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | N1 | C3 | H1 | 180.0° | 179.8° |
| N1 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | N1 | C19 | H11 | 157.7° | 150.0° |
| C7 | N1 | C19 | H12 | 37.9° | 30.0° |
| C8 | C1 | C2 | C13 | 179.9° | 179.9° |
| C8 | C1 | C2 | CL1 | 0.3° | 0.0° |
| C1 | C8 | H4 | H5 | 119.1° | 120.0° |
| C8 | C1 | C10 | H7 | 0.1° | 0.1° |
| C1 | C2 | C13 | CL1 | 179.6° | 179.9° |
| C2 | C1 | C8 | H4 | 11.4° | 60.0° |
| C2 | C1 | C8 | H5 | 130.8° | 60.0° |
| C2 | C1 | C10 | H7 | 179.4° | 179.8° |
| C1 | C2 | C13 | H8 | 179.7° | 179.7° |
| C20 | C5 | C21 | C14 | 177.6° | 179.7° |
| C20 | C5 | C21 | C17 | 178.4° | 179.7° |
| C20 | C5 | C14 | CL4 | 2.4° | 0.0° |
| C20 | C5 | C14 | C15 | 178.2° | 180.0° |
| C5 | C20 | C19 | H11 | 143.4° | 55.0° |
| C5 | C20 | C19 | H12 | 23.7° | 65.0° |
| C20 | C5 | C21 | H14 | 1.6° | 0.4° |
| CL1 | C2 | C13 | H8 | 0.0° | 0.4° |
| C5 | C21 | C17 | H14 | 180.0° | 179.4° |
| C5 | C21 | C17 | C16 | 0.3° | 0.6° |
| C21 | C5 | C14 | CL4 | 179.9° | 179.6° |
| C21 | C5 | C14 | C15 | 0.7° | 0.3° |
| C5 | C21 | C17 | H10 | 179.7° | 179.6° |
| C21 | C5 | C20 | H13 | 173.5° | 145.3° |
| C17 | C21 | C5 | C14 | 0.8° | 0.6° |
| C21 | C17 | C16 | H10 | 180.0° | 179.8° |
| C21 | C17 | C16 | C15 | 0.4° | 0.2° |
| C21 | C17 | C16 | CL8 | 180.0° | 179.7° |
| C5 | C14 | CL4 | C15 | 179.4° | 179.9° |
| C5 | C14 | C15 | C16 | 0.0° | 0.0° |
| C5 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C5 | C20 | H13 | 4.0° | 35.0° |
| C14 | C5 | C21 | H14 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.1° |
| C17 | C16 | C15 | CL8 | 179.6° | 179.9° |
| C17 | C16 | C15 | H9 | 179.5° | 180.0° |
| C16 | C17 | C21 | H14 | 179.7° | 179.9° |
| CL4 | C14 | C15 | C16 | 179.4° | 180.0° |
| CL4 | C14 | C15 | H9 | 0.6° | 0.1° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | CL8 | 179.9° | 180.0° |
| C15 | C16 | C17 | H10 | 179.6° | 180.0° |
| CL8 | C16 | C15 | H9 | 0.1° | 0.0° |
| CL8 | C16 | C17 | H10 | 0.1° | 0.1° |
| H2 | C6 | C7 | H3 | 0.0° | 0.1° |
| H6 | C9 | C10 | H7 | 0.4° | 0.0° |
| H10 | C17 | C21 | H14 | 0.3° | 0.3° |
| H11 | C19 | C20 | H13 | 95.2° | 65.1° |
| H12 | C19 | C20 | H13 | 145.0° | 175.0° |
