A1LX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.29Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N02 | C03 | sing | 1.47Å | 1.39Å | |
| N02 | C07 | sing | 1.47Å | 1.38Å | |
| C18 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C04 | sing | 1.51Å | 1.56Å | |
| C03 | C04 | sing | 1.53Å | 1.58Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.33Å | Aromatic |
| C06 | C08 | sing | 1.39Å | 1.44Å | Aromatic |
| C05 | C11 | sing | 1.39Å | 1.44Å | Aromatic |
| N12 | C08 | sing | 1.40Å | 1.41Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H4 | 120.1° | 120.1° |
| C15 | C16 | H17 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H5 | 120.0° | 120.0° |
| C17 | C16 | H17 | 119.9° | 119.9° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H4 | 120.1° | 119.9° |
| C15 | C14 | H16 | 120.0° | 120.0° |
| C01 | N02 | C03 | 109.5° | 111.0° |
| C01 | N02 | C07 | 110.4° | 111.0° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.4° | 109.5° |
| C17 | C18 | C13 | 119.9° | 120.0° |
| C18 | C17 | H5 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C14 | C13 | C18 | 120.0° | 120.0° |
| C14 | C13 | C04 | 119.7° | 120.0° |
| C13 | C14 | H16 | 119.9° | 120.0° |
| C03 | N02 | C07 | 113.1° | 110.2° |
| N02 | C03 | C04 | 111.4° | 108.5° |
| N02 | C03 | H9 | 109.0° | 109.6° |
| N02 | C03 | H10 | 109.0° | 109.8° |
| N02 | C07 | C06 | 114.0° | 110.5° |
| N02 | C07 | H12 | 108.3° | 109.3° |
| N02 | C07 | H13 | 108.3° | 109.1° |
| C18 | C13 | C04 | 120.3° | 120.0° |
| C13 | C18 | H18 | 120.0° | 120.0° |
| C13 | C04 | C03 | 106.9° | 109.4° |
| C13 | C04 | C05 | 108.1° | 109.4° |
| C13 | C04 | H11 | 109.8° | 109.4° |
| C03 | C04 | C05 | 112.2° | 110.0° |
| C04 | C03 | H9 | 109.0° | 109.6° |
| C04 | C03 | H10 | 109.0° | 109.6° |
| C03 | C04 | H11 | 109.6° | 109.4° |
| C07 | C06 | C05 | 120.8° | 121.9° |
| C07 | C06 | C08 | 119.5° | 118.4° |
| C06 | C07 | H12 | 108.3° | 109.4° |
| C06 | C07 | H13 | 108.3° | 109.3° |
| C04 | C05 | C06 | 120.3° | 121.6° |
| C04 | C05 | C11 | 119.7° | 118.4° |
| C05 | C04 | H11 | 110.2° | 109.4° |
| C05 | C06 | C08 | 119.7° | 119.7° |
| C06 | C05 | C11 | 120.0° | 119.9° |
| C06 | C08 | N12 | 119.7° | 119.9° |
| C06 | C08 | C09 | 120.2° | 120.2° |
| C05 | C11 | C10 | 120.3° | 120.5° |
| C05 | C11 | H15 | 119.9° | 119.8° |
| N12 | C08 | C09 | 120.0° | 119.9° |
| C08 | N12 | H2 | 109.5° | 120.0° |
| C08 | N12 | H3 | 109.5° | 120.0° |
| C08 | C09 | C10 | 119.9° | 119.8° |
| C08 | C09 | H14 | 120.1° | 120.1° |
| C11 | C10 | C09 | 119.9° | 119.9° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H15 | 119.8° | 119.7° |
| C09 | C10 | H1 | 120.1° | 120.1° |
| C10 | C09 | H14 | 120.1° | 120.1° |
| H2 | N12 | H3 | 109.5° | 120.0° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H9 | C03 | H10 | 109.5° | 109.6° |
| H12 | C07 | H13 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H5 | 179.9° | 179.7° |
| C16 | C15 | C14 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.0° | 0.0° |
| C17 | C16 | C15 | H4 | 179.9° | 179.7° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.0° | 0.2° |
| C15 | C14 | C13 | C04 | 179.8° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C01 | N02 | C03 | C07 | 123.5° | 123.4° |
| C01 | N02 | C03 | C04 | 175.3° | 52.2° |
| C01 | N02 | C07 | C06 | 178.4° | 70.9° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H8 | 120.0° | 120.1° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | N02 | C03 | H9 | 64.4° | 171.9° |
| C01 | N02 | C03 | H10 | 55.0° | 67.6° |
| C01 | N02 | C07 | H12 | 61.0° | 49.5° |
| C01 | N02 | C07 | H13 | 57.7° | 168.9° |
| C17 | C18 | C13 | C14 | 0.0° | 0.2° |
| C17 | C18 | C13 | H18 | 180.0° | 180.0° |
| C17 | C18 | C13 | C04 | 179.9° | 180.0° |
| C18 | C17 | C16 | H17 | 179.9° | 180.0° |
| C14 | C13 | C18 | C04 | 179.9° | 179.8° |
| C14 | C13 | C04 | C03 | 76.5° | 120.0° |
| C14 | C13 | C04 | C05 | 44.4° | 119.5° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C04 | H11 | 164.7° | 0.3° |
| C14 | C13 | C18 | H18 | 180.0° | 179.7° |
| N02 | C03 | C04 | C13 | 83.1° | 170.5° |
| N02 | C03 | C04 | H9 | 120.3° | 119.7° |
| N02 | C03 | C04 | H10 | 120.3° | 119.9° |
| C03 | N02 | C07 | C06 | 55.3° | 52.5° |
| N02 | C03 | C04 | C05 | 35.2° | 50.4° |
| C03 | N02 | C01 | H6 | 180.0° | 60.0° |
| C03 | N02 | C01 | H7 | 60.0° | 180.0° |
| C03 | N02 | C01 | H8 | 60.0° | 60.0° |
| N02 | C03 | H9 | H10 | 119.1° | 120.6° |
| N02 | C03 | C04 | H11 | 157.9° | 69.7° |
| C03 | N02 | C07 | H12 | 176.0° | 172.9° |
| C03 | N02 | C07 | H13 | 65.4° | 67.7° |
| C07 | N02 | C03 | C04 | 61.2° | 71.2° |
| N02 | C07 | C06 | H12 | 120.6° | 120.3° |
| N02 | C07 | C06 | H13 | 120.7° | 120.1° |
| N02 | C07 | C06 | C05 | 23.4° | 17.6° |
| N02 | C07 | C06 | C08 | 156.7° | 162.9° |
| C07 | N02 | C01 | H6 | 54.9° | 63.0° |
| C07 | N02 | C01 | H7 | 174.8° | 57.1° |
| C07 | N02 | C01 | H8 | 65.1° | 177.0° |
| C07 | N02 | C03 | H9 | 59.1° | 48.5° |
| C07 | N02 | C03 | H10 | 178.5° | 169.0° |
| N02 | C07 | H12 | H13 | 118.0° | 119.3° |
| C18 | C13 | C04 | C03 | 103.3° | 59.7° |
| C18 | C13 | C04 | C05 | 135.7° | 60.8° |
| C13 | C18 | C17 | H5 | 180.0° | 180.0° |
| C18 | C13 | C04 | H11 | 15.4° | 179.5° |
| C18 | C13 | C14 | H16 | 179.9° | 179.7° |
| C13 | C04 | C03 | C05 | 118.3° | 120.1° |
| C13 | C04 | C03 | H11 | 118.9° | 119.8° |
| C13 | C04 | C05 | H11 | 120.0° | 119.8° |
| C13 | C04 | C05 | C06 | 111.6° | 137.1° |
| C13 | C04 | C05 | C11 | 68.6° | 43.0° |
| C13 | C04 | C03 | H9 | 156.6° | 50.8° |
| C13 | C04 | C03 | H10 | 37.2° | 69.6° |
| C04 | C13 | C14 | H16 | 0.2° | 0.0° |
| C04 | C13 | C18 | H18 | 0.1° | 0.0° |
| C03 | C04 | C05 | H11 | 122.4° | 120.1° |
| C03 | C04 | C05 | C06 | 6.0° | 17.0° |
| C03 | C04 | C05 | C11 | 173.8° | 163.1° |
| C04 | C03 | H9 | H10 | 119.1° | 120.4° |
| C07 | C06 | C05 | C04 | 0.1° | 0.5° |
| C07 | C06 | C05 | C08 | 179.9° | 179.5° |
| C07 | C06 | C05 | C11 | 179.7° | 179.5° |
| C07 | C06 | C08 | N12 | 0.1° | 0.6° |
| C07 | C06 | C08 | C09 | 179.9° | 179.6° |
| C06 | C07 | H12 | H13 | 117.9° | 119.6° |
| C04 | C05 | C06 | C11 | 179.8° | 179.9° |
| C04 | C05 | C06 | C08 | 180.0° | 179.9° |
| C04 | C05 | C11 | C10 | 179.9° | 179.8° |
| C05 | C04 | C03 | H9 | 85.1° | 69.3° |
| C05 | C04 | C03 | H10 | 155.5° | 170.3° |
| C04 | C05 | C11 | H15 | 0.1° | 0.2° |
| C05 | C06 | C08 | N12 | 180.0° | 179.9° |
| C05 | C06 | C08 | C09 | 0.0° | 0.0° |
| C06 | C05 | C11 | C10 | 0.3° | 0.1° |
| C06 | C05 | C04 | H11 | 128.4° | 103.1° |
| C05 | C06 | C07 | H12 | 144.0° | 137.9° |
| C05 | C06 | C07 | H13 | 97.3° | 102.5° |
| C06 | C05 | C11 | H15 | 179.7° | 179.9° |
| C08 | C06 | C05 | C11 | 0.2° | 0.0° |
| C06 | C08 | N12 | C09 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.0° | 0.1° |
| C06 | C08 | N12 | H2 | 180.0° | 0.0° |
| C06 | C08 | N12 | H3 | 60.0° | 180.0° |
| C08 | C06 | C07 | H12 | 36.1° | 42.5° |
| C08 | C06 | C07 | H13 | 82.6° | 77.0° |
| C06 | C08 | C09 | H14 | 180.0° | 180.0° |
| C05 | C11 | C10 | H15 | 180.0° | 180.0° |
| C05 | C11 | C10 | C09 | 0.3° | 0.2° |
| C05 | C11 | C10 | H1 | 179.7° | 180.0° |
| C11 | C05 | C04 | H11 | 51.4° | 76.8° |
| N12 | C08 | C09 | C10 | 180.0° | 179.7° |
| C08 | N12 | H2 | H3 | 120.0° | 180.0° |
| N12 | C08 | C09 | H14 | 0.0° | 0.2° |
| C08 | C09 | C10 | C11 | 0.2° | 0.2° |
| C08 | C09 | C10 | H14 | 180.0° | 179.9° |
| C08 | C09 | C10 | H1 | 179.8° | 180.0° |
| C09 | C08 | N12 | H2 | 0.0° | 179.8° |
| C09 | C08 | N12 | H3 | 120.0° | 0.2° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H14 | 179.8° | 179.9° |
| C09 | C10 | C11 | H15 | 179.7° | 179.8° |
| H1 | C10 | C09 | H14 | 0.2° | 0.1° |
| H1 | C10 | C11 | H15 | 0.3° | 0.0° |
| H4 | C15 | C14 | H16 | 0.1° | 0.1° |
| H4 | C15 | C16 | H17 | 0.1° | 0.0° |
| H5 | C17 | C16 | H17 | 0.1° | 0.0° |
| H5 | C17 | C18 | H18 | 0.0° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C03 | C04 | H11 | 37.6° | 170.6° |
| H10 | C03 | C04 | H11 | 81.8° | 50.2° |
