A1LX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C10 | C09 | sing | 1.52Å | 1.46Å | |
| C10 | C11 | sing | 1.37Å | 1.47Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.27Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.33Å | Aromatic |
| C15 | C06 | sing | 1.52Å | 1.43Å | |
| C15 | C14 | sing | 1.37Å | 1.47Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.46Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.44Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.34Å | Aromatic |
| C21 | C06 | sing | 1.52Å | 1.48Å | |
| C21 | C16 | sing | 1.39Å | 1.27Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | N02 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.55Å | 1.56Å | |
| C08 | C09 | sing | 1.55Å | 1.55Å | |
| C09 | C16 | sing | 1.52Å | 1.47Å | |
| C11 | C12 | doub | 1.39Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.33Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| N02 | H25 | sing | 1.01Å | 1.00Å | |
| C08 | C07 | sing | 1.53Å | 1.88Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C10 | C09 | 117.3° | 114.4° |
| C15 | C10 | C11 | 117.1° | 120.8° |
| C10 | C15 | C06 | 117.2° | 114.4° |
| C10 | C15 | C14 | 117.2° | 120.8° |
| C09 | C10 | C11 | 125.6° | 124.8° |
| C10 | C09 | C08 | 101.5° | 105.3° |
| C10 | C09 | C16 | 111.9° | 105.2° |
| C10 | C09 | H19 | 114.1° | 113.1° |
| C10 | C11 | C12 | 121.6° | 118.8° |
| C10 | C11 | H20 | 119.2° | 120.6° |
| C12 | C13 | C14 | 121.3° | 120.5° |
| C13 | C12 | C11 | 121.3° | 120.4° |
| C12 | C13 | H1 | 119.3° | 119.8° |
| C13 | C12 | H21 | 119.4° | 119.8° |
| C13 | C14 | C15 | 121.5° | 118.8° |
| C14 | C13 | H1 | 119.4° | 119.8° |
| C13 | C14 | H22 | 119.2° | 120.6° |
| C06 | C15 | C14 | 125.6° | 124.9° |
| C15 | C06 | C21 | 111.9° | 105.3° |
| C15 | C06 | C05 | 113.6° | 113.1° |
| C15 | C06 | C07 | 101.3° | 105.3° |
| C15 | C14 | H22 | 119.2° | 120.6° |
| C16 | C17 | C18 | 120.5° | 118.8° |
| C17 | C16 | C21 | 116.8° | 120.7° |
| C17 | C16 | C09 | 126.5° | 124.8° |
| C16 | C17 | H2 | 119.7° | 120.6° |
| C17 | C18 | C19 | 120.3° | 120.4° |
| C18 | C17 | H2 | 119.8° | 120.6° |
| C17 | C18 | H23 | 119.9° | 119.8° |
| C21 | C20 | C19 | 120.1° | 118.8° |
| C20 | C21 | C06 | 119.0° | 124.9° |
| C20 | C21 | C16 | 122.2° | 120.8° |
| C21 | C20 | H3 | 120.0° | 120.6° |
| C20 | C19 | C18 | 120.2° | 120.4° |
| C19 | C20 | H3 | 119.9° | 120.6° |
| C20 | C19 | H24 | 119.9° | 119.8° |
| C06 | C21 | C16 | 118.8° | 114.4° |
| C21 | C06 | C05 | 114.4° | 113.1° |
| C21 | C06 | C07 | 100.9° | 105.4° |
| C21 | C16 | C09 | 116.7° | 114.4° |
| C01 | N02 | C03 | 109.4° | 111.0° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.4° | 109.5° |
| N02 | C01 | H6 | 109.4° | 109.4° |
| C01 | N02 | H25 | 109.5° | 111.0° |
| C04 | C03 | N02 | 109.9° | 109.5° |
| C03 | C04 | C05 | 112.1° | 109.5° |
| C04 | C03 | H7 | 109.4° | 109.4° |
| C04 | C03 | H8 | 109.3° | 109.5° |
| C03 | C04 | H9 | 108.8° | 109.5° |
| C03 | C04 | H10 | 108.8° | 109.4° |
| N02 | C03 | H7 | 109.4° | 109.5° |
| N02 | C03 | H8 | 109.4° | 109.5° |
| C03 | N02 | H25 | 109.5° | 111.1° |
| C04 | C05 | C06 | 112.1° | 109.5° |
| C05 | C04 | H9 | 108.8° | 109.5° |
| C05 | C04 | H10 | 108.8° | 109.4° |
| C04 | C05 | H11 | 108.8° | 109.5° |
| C04 | C05 | H12 | 108.8° | 109.4° |
| C05 | C06 | C07 | 113.3° | 113.8° |
| C06 | C05 | H11 | 108.8° | 109.5° |
| C06 | C05 | H12 | 108.8° | 109.5° |
| C06 | C07 | H13 | 110.8° | 109.1° |
| C06 | C07 | H14 | 110.8° | 109.1° |
| C06 | C07 | C08 | 104.2° | 111.2° |
| C08 | C09 | C16 | 101.1° | 105.3° |
| C09 | C08 | H16 | 110.8° | 109.1° |
| C09 | C08 | H17 | 110.8° | 109.1° |
| C08 | C09 | H19 | 112.7° | 113.1° |
| C09 | C08 | C07 | 104.0° | 111.3° |
| C16 | C09 | H19 | 114.0° | 113.9° |
| C12 | C11 | H20 | 119.2° | 120.6° |
| C11 | C12 | H21 | 119.3° | 119.8° |
| C19 | C18 | H23 | 119.9° | 119.8° |
| C18 | C19 | H24 | 119.9° | 119.8° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.4° |
| H9 | C04 | H10 | 109.5° | 109.5° |
| H11 | C05 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.1° |
| H13 | C07 | C08 | 110.8° | 109.1° |
| H14 | C07 | C08 | 110.8° | 109.1° |
| H16 | C08 | H17 | 109.5° | 109.1° |
| H16 | C08 | C07 | 110.8° | 109.1° |
| H17 | C08 | C07 | 110.8° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C10 | C09 | C11 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.0° | 0.5° |
| C10 | C15 | C06 | C14 | 180.0° | 180.0° |
| C10 | C15 | C06 | C21 | 39.2° | 53.6° |
| C10 | C15 | C06 | C05 | 170.6° | 177.6° |
| C10 | C15 | C06 | C07 | 67.6° | 57.5° |
| C15 | C10 | C09 | C08 | 67.3° | 57.5° |
| C15 | C10 | C09 | C16 | 39.8° | 53.5° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | C09 | H19 | 171.2° | 178.5° |
| C15 | C10 | C11 | H20 | 180.0° | 180.0° |
| C10 | C15 | C14 | H22 | 180.0° | 180.0° |
| C09 | C10 | C15 | C06 | 0.0° | 0.0° |
| C09 | C10 | C15 | C14 | 180.0° | 180.0° |
| C10 | C09 | C16 | C17 | 140.6° | 126.4° |
| C10 | C09 | C16 | C21 | 39.5° | 53.6° |
| C10 | C09 | C08 | C16 | 115.4° | 110.9° |
| C10 | C09 | C08 | H19 | 122.5° | 124.0° |
| C10 | C09 | C16 | H19 | 131.4° | 124.5° |
| C09 | C10 | C11 | C12 | 180.0° | 179.7° |
| C10 | C09 | C08 | H16 | 62.4° | 176.0° |
| C10 | C09 | C08 | H17 | 175.8° | 64.9° |
| C09 | C10 | C11 | H20 | 0.0° | 0.3° |
| C10 | C09 | C08 | C07 | 56.7° | 55.5° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C06 | 180.0° | 179.7° |
| C11 | C10 | C15 | C14 | 0.0° | 0.3° |
| C11 | C10 | C09 | C08 | 112.6° | 122.8° |
| C11 | C10 | C09 | C16 | 140.3° | 126.1° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C11 | C10 | C09 | H19 | 8.9° | 1.2° |
| C10 | C11 | C12 | H21 | 180.0° | 179.8° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.4° |
| C13 | C12 | C11 | H21 | 180.0° | 179.8° |
| C13 | C12 | C11 | H20 | 180.0° | 180.0° |
| C12 | C13 | C14 | H22 | 180.0° | 180.0° |
| C13 | C14 | C15 | C06 | 180.0° | 179.5° |
| C13 | C14 | C15 | H22 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C14 | C13 | C12 | H21 | 180.0° | 180.0° |
| C15 | C06 | C21 | C20 | 140.2° | 126.3° |
| C15 | C06 | C21 | C05 | 131.0° | 124.0° |
| C15 | C06 | C21 | C07 | 107.0° | 111.1° |
| C15 | C06 | C21 | C16 | 39.9° | 53.6° |
| C15 | C06 | C05 | C04 | 113.2° | 173.8° |
| C15 | C06 | C05 | C07 | 114.9° | 120.2° |
| C15 | C06 | C05 | H11 | 7.2° | 53.7° |
| C15 | C06 | C05 | H12 | 126.5° | 66.3° |
| C15 | C06 | C07 | H13 | 178.1° | 176.0° |
| C15 | C06 | C07 | H14 | 60.2° | 64.8° |
| C06 | C15 | C14 | H22 | 0.0° | 0.0° |
| C15 | C06 | C07 | C08 | 59.0° | 55.6° |
| C14 | C15 | C06 | C21 | 140.9° | 126.4° |
| C14 | C15 | C06 | C05 | 9.4° | 2.4° |
| C14 | C15 | C06 | C07 | 112.4° | 122.5° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C16 | C17 | C18 | H2 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.0° | 0.1° |
| C17 | C16 | C21 | C06 | 179.9° | 180.0° |
| C17 | C16 | C21 | C09 | 179.9° | 180.0° |
| C17 | C16 | C09 | C08 | 112.0° | 122.6° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C09 | H19 | 9.2° | 1.9° |
| C16 | C17 | C18 | H23 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | C21 | 0.0° | 0.0° |
| C18 | C17 | C16 | C09 | 179.9° | 180.0° |
| C17 | C18 | C19 | H23 | 180.0° | 180.0° |
| C17 | C18 | C19 | H24 | 180.0° | 179.9° |
| C21 | C20 | C19 | H3 | 180.0° | 179.9° |
| C20 | C21 | C06 | C16 | 179.9° | 179.9° |
| C20 | C21 | C06 | C05 | 9.1° | 2.3° |
| C20 | C21 | C06 | C07 | 112.9° | 122.6° |
| C20 | C21 | C16 | C09 | 179.9° | 179.9° |
| C21 | C20 | C19 | C18 | 0.0° | 0.1° |
| C21 | C20 | C19 | H24 | 180.0° | 180.0° |
| C19 | C20 | C21 | C06 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.1° |
| C20 | C19 | C18 | H24 | 180.0° | 179.9° |
| C20 | C19 | C18 | H23 | 180.0° | 179.9° |
| C21 | C06 | C05 | C04 | 116.7° | 66.7° |
| C21 | C06 | C05 | C07 | 115.0° | 120.3° |
| C06 | C21 | C16 | C09 | 0.0° | 0.0° |
| C06 | C21 | C20 | H3 | 0.0° | 0.1° |
| C21 | C06 | C05 | H11 | 122.9° | 173.3° |
| C21 | C06 | C05 | H12 | 3.7° | 53.3° |
| C21 | C06 | C07 | H13 | 63.0° | 64.9° |
| C21 | C06 | C07 | H14 | 175.3° | 175.9° |
| C21 | C06 | C07 | C08 | 56.2° | 55.5° |
| C16 | C21 | C06 | C05 | 170.9° | 177.5° |
| C16 | C21 | C06 | C07 | 67.1° | 57.5° |
| C21 | C16 | C09 | C08 | 67.9° | 57.4° |
| C21 | C16 | C17 | H2 | 180.0° | 179.9° |
| C16 | C21 | C20 | H3 | 180.0° | 180.0° |
| C21 | C16 | C09 | H19 | 170.9° | 178.1° |
| C01 | N02 | C03 | C04 | 156.4° | 180.0° |
| C01 | N02 | C03 | H25 | 120.0° | 124.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | N02 | C03 | H7 | 83.5° | 60.0° |
| C01 | N02 | C03 | H8 | 36.3° | 60.0° |
| C04 | C03 | N02 | H7 | 120.1° | 120.0° |
| C04 | C03 | N02 | H8 | 120.0° | 120.0° |
| C03 | C04 | C05 | H9 | 120.4° | 120.0° |
| C03 | C04 | C05 | H10 | 120.4° | 119.9° |
| C03 | C04 | C05 | C06 | 141.5° | 174.7° |
| C04 | C03 | H7 | H8 | 119.8° | 120.0° |
| C03 | C04 | H9 | H10 | 118.8° | 119.9° |
| C03 | C04 | C05 | H11 | 21.1° | 65.3° |
| C03 | C04 | C05 | H12 | 98.2° | 54.7° |
| C04 | C03 | N02 | H25 | 83.6° | 56.0° |
| N02 | C03 | C04 | C05 | 139.2° | 180.0° |
| C03 | N02 | C01 | H4 | 180.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| N02 | C03 | H7 | H8 | 119.8° | 120.0° |
| N02 | C03 | C04 | H9 | 100.4° | 60.0° |
| N02 | C03 | C04 | H10 | 18.8° | 60.0° |
| C04 | C05 | C06 | H11 | 120.4° | 120.1° |
| C04 | C05 | C06 | H12 | 120.4° | 119.9° |
| C04 | C05 | C06 | C07 | 1.7° | 53.6° |
| C05 | C04 | C03 | H7 | 100.7° | 60.0° |
| C05 | C04 | C03 | H8 | 19.1° | 59.9° |
| C05 | C04 | H9 | H10 | 118.8° | 120.0° |
| C04 | C05 | H11 | H12 | 118.8° | 119.9° |
| C06 | C05 | C04 | H9 | 98.1° | 54.6° |
| C06 | C05 | C04 | H10 | 21.1° | 65.4° |
| C06 | C05 | H11 | H12 | 118.8° | 120.0° |
| C05 | C06 | C07 | H13 | 59.8° | 59.6° |
| C05 | C06 | C07 | H14 | 61.9° | 59.6° |
| C05 | C06 | C07 | C08 | 179.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.9° | 0.0° |
| C07 | C06 | C05 | H11 | 122.1° | 66.4° |
| C07 | C06 | C05 | H12 | 118.7° | 173.5° |
| C06 | C07 | H13 | H14 | 122.5° | 119.2° |
| C06 | C07 | H13 | C08 | 115.1° | 121.7° |
| C06 | C07 | H14 | C08 | 115.1° | 121.7° |
| C06 | C07 | C08 | H16 | 120.0° | 120.5° |
| C06 | C07 | C08 | H17 | 118.3° | 120.4° |
| C08 | C09 | C16 | H19 | 121.2° | 124.5° |
| C09 | C08 | C07 | H13 | 120.0° | 120.4° |
| C09 | C08 | C07 | H14 | 118.3° | 120.4° |
| C09 | C08 | H16 | H17 | 122.5° | 119.1° |
| C09 | C08 | H16 | C07 | 115.0° | 121.8° |
| C09 | C08 | H17 | C07 | 115.0° | 121.8° |
| C09 | C16 | C17 | H2 | 0.1° | 0.1° |
| C16 | C09 | C08 | H16 | 177.8° | 65.1° |
| C16 | C09 | C08 | H17 | 60.5° | 175.9° |
| C16 | C09 | C08 | C07 | 58.7° | 55.5° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C19 | C18 | C17 | H2 | 180.0° | 179.9° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| H1 | C13 | C12 | H21 | 0.0° | 0.2° |
| H1 | C13 | C14 | H22 | 0.0° | 0.2° |
| H2 | C17 | C18 | H23 | 0.0° | 0.1° |
| H3 | C20 | C19 | H24 | 0.0° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | N02 | H25 | 60.0° | 176.0° |
| H5 | C01 | N02 | H25 | 60.0° | 56.0° |
| H6 | C01 | N02 | H25 | 180.0° | 64.0° |
| H7 | C03 | C04 | H9 | 19.7° | 60.0° |
| H7 | C03 | C04 | H10 | 138.9° | 180.0° |
| H7 | C03 | N02 | H25 | 36.5° | 64.0° |
| H8 | C03 | C04 | H9 | 139.5° | 180.0° |
| H8 | C03 | C04 | H10 | 101.2° | 60.0° |
| H8 | C03 | N02 | H25 | 156.3° | 176.0° |
| H9 | C04 | C05 | H11 | 141.5° | 174.7° |
| H9 | C04 | C05 | H12 | 22.3° | 65.3° |
| H10 | C04 | C05 | H11 | 99.3° | 54.6° |
| H10 | C04 | C05 | H12 | 141.5° | 174.6° |
| H13 | C07 | H14 | C08 | 122.5° | 119.1° |
| H13 | C07 | C08 | H16 | 120.9° | 0.0° |
| H13 | C07 | C08 | H17 | 0.9° | 119.2° |
| H14 | C07 | C08 | H16 | 0.9° | 119.1° |
| H14 | C07 | C08 | H17 | 122.6° | 0.0° |
| H16 | C08 | H17 | C07 | 122.5° | 119.1° |
| H16 | C08 | C09 | H19 | 60.1° | 60.0° |
| H17 | C08 | C09 | H19 | 61.6° | 59.1° |
| H19 | C09 | C08 | C07 | 179.2° | 179.5° |
| H20 | C11 | C12 | H21 | 0.0° | 0.2° |
| H23 | C18 | C19 | H24 | 0.0° | 0.1° |
