A1LX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C09 | sing | 1.51Å | 1.53Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C09 | O08 | sing | 1.43Å | 1.39Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| N12 | C11 | sing | 1.47Å | 1.44Å | |
| C05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.39Å | |
| C07 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H4 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C06 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.3° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H9 | 120.0° | 120.0° |
| C17 | C16 | H20 | 119.8° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C16 | C15 | H8 | 120.1° | 120.0° |
| C15 | C16 | H20 | 119.9° | 119.9° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | H9 | 120.0° | 120.0° |
| C17 | C18 | H21 | 120.3° | 120.0° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C15 | C14 | C09 | 119.4° | 120.0° |
| C14 | C15 | H8 | 120.1° | 119.9° |
| C18 | C19 | C14 | 120.7° | 120.0° |
| C19 | C18 | H21 | 120.3° | 120.0° |
| C18 | C19 | H22 | 119.7° | 120.0° |
| C19 | C14 | C09 | 120.9° | 120.0° |
| C14 | C19 | H22 | 119.7° | 120.0° |
| C14 | C09 | C10 | 108.7° | 109.5° |
| C14 | C09 | O08 | 110.8° | 109.5° |
| C14 | C09 | H17 | 109.1° | 109.4° |
| C13 | N12 | C11 | 108.1° | 111.0° |
| C13 | N12 | H4 | 109.8° | 111.0° |
| N12 | C13 | H5 | 109.5° | 109.5° |
| N12 | C13 | H6 | 109.5° | 109.5° |
| N12 | C13 | H7 | 109.5° | 109.5° |
| C09 | C10 | C11 | 111.1° | 109.5° |
| C10 | C09 | O08 | 108.2° | 109.5° |
| C09 | C10 | H1 | 109.0° | 109.5° |
| C09 | C10 | H2 | 109.1° | 109.4° |
| C10 | C09 | H17 | 109.1° | 109.5° |
| C10 | C11 | N12 | 108.5° | 109.5° |
| C11 | C10 | H1 | 109.1° | 109.5° |
| C11 | C10 | H2 | 109.1° | 109.5° |
| C10 | C11 | H18 | 109.7° | 109.4° |
| C10 | C11 | H19 | 109.7° | 109.4° |
| C09 | O08 | C07 | 114.6° | 117.0° |
| O08 | C09 | H17 | 110.9° | 109.4° |
| C05 | C06 | C07 | 120.3° | 119.9° |
| C06 | C05 | C04 | 119.6° | 120.1° |
| C06 | C05 | H15 | 120.2° | 119.9° |
| C05 | C06 | H16 | 119.9° | 120.1° |
| C06 | C07 | O08 | 119.5° | 120.1° |
| C06 | C07 | C02 | 120.2° | 119.9° |
| C07 | C06 | H16 | 119.9° | 120.0° |
| C11 | N12 | H4 | 109.8° | 111.0° |
| N12 | C11 | H18 | 109.7° | 109.5° |
| N12 | C11 | H19 | 109.7° | 109.5° |
| C05 | C04 | C03 | 120.2° | 120.1° |
| C05 | C04 | H14 | 119.9° | 120.0° |
| C04 | C05 | H15 | 120.2° | 120.0° |
| O08 | C07 | C02 | 120.4° | 120.1° |
| C07 | C02 | C03 | 119.4° | 119.9° |
| C07 | C02 | C01 | 121.1° | 120.0° |
| C04 | C03 | C02 | 120.3° | 120.1° |
| C04 | C03 | H13 | 119.8° | 119.9° |
| C03 | C04 | H14 | 119.9° | 119.9° |
| C03 | C02 | C01 | 119.4° | 120.0° |
| C02 | C03 | H13 | 119.8° | 120.0° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.4° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.4° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H20 | 180.0° | 179.9° |
| C16 | C17 | C18 | H9 | 180.0° | 179.2° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.8° |
| C17 | C16 | C15 | H8 | 180.0° | 179.7° |
| C16 | C17 | C18 | H21 | 179.7° | 179.2° |
| C15 | C16 | C17 | C18 | 0.1° | 0.6° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 0.1° | 0.2° |
| C16 | C15 | C14 | C09 | 179.9° | 179.7° |
| C15 | C16 | C17 | H9 | 179.8° | 179.8° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.4° | 0.6° |
| C18 | C17 | C16 | H20 | 179.9° | 179.5° |
| C17 | C18 | C19 | H22 | 179.6° | 179.5° |
| C15 | C14 | C19 | C18 | 0.3° | 0.1° |
| C15 | C14 | C19 | C09 | 180.0° | 179.9° |
| C15 | C14 | C09 | C10 | 86.8° | 100.0° |
| C15 | C14 | C09 | O08 | 154.4° | 140.0° |
| C15 | C14 | C09 | H17 | 32.0° | 20.1° |
| C14 | C15 | C16 | H20 | 180.0° | 180.0° |
| C15 | C14 | C19 | H22 | 179.7° | 180.0° |
| C18 | C19 | C14 | H22 | 180.0° | 179.9° |
| C18 | C19 | C14 | C09 | 179.7° | 180.0° |
| C19 | C18 | C17 | H9 | 179.7° | 180.0° |
| C19 | C14 | C09 | C10 | 93.1° | 79.9° |
| C19 | C14 | C09 | O08 | 25.6° | 40.1° |
| C19 | C14 | C15 | H8 | 179.9° | 179.9° |
| C19 | C14 | C09 | H17 | 148.0° | 160.0° |
| C14 | C19 | C18 | H21 | 179.6° | 179.4° |
| C14 | C09 | C10 | O08 | 120.4° | 120.0° |
| C14 | C09 | C10 | H17 | 118.9° | 120.0° |
| C14 | C09 | C10 | C11 | 115.6° | 175.0° |
| C14 | C09 | O08 | H17 | 121.3° | 119.9° |
| C14 | C09 | O08 | C07 | 88.7° | 84.4° |
| C14 | C09 | C10 | H1 | 124.2° | 55.0° |
| C14 | C09 | C10 | H2 | 4.7° | 65.0° |
| C09 | C14 | C15 | H8 | 0.1° | 0.0° |
| C09 | C14 | C19 | H22 | 0.3° | 0.1° |
| C13 | N12 | C11 | C10 | 36.2° | 180.0° |
| C13 | N12 | C11 | H4 | 119.8° | 124.0° |
| N12 | C13 | H5 | H6 | 120.0° | 120.1° |
| N12 | C13 | H5 | H7 | 120.0° | 120.0° |
| N12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C13 | N12 | C11 | H18 | 156.0° | 60.1° |
| C13 | N12 | C11 | H19 | 83.6° | 60.0° |
| C09 | C10 | C11 | H1 | 120.2° | 120.0° |
| C09 | C10 | C11 | H2 | 120.2° | 120.0° |
| C10 | C09 | O08 | H17 | 119.6° | 120.0° |
| C09 | C10 | C11 | N12 | 137.6° | 180.0° |
| C10 | C09 | O08 | C07 | 152.3° | 155.5° |
| C09 | C10 | H1 | H2 | 119.3° | 119.9° |
| C09 | C10 | C11 | H18 | 17.8° | 60.0° |
| C09 | C10 | C11 | H19 | 102.5° | 60.0° |
| C11 | C10 | C09 | O08 | 4.8° | 65.0° |
| C10 | C11 | N12 | H18 | 119.8° | 120.0° |
| C10 | C11 | N12 | H19 | 119.9° | 120.0° |
| C11 | C10 | H1 | H2 | 119.3° | 120.0° |
| C10 | C11 | N12 | H4 | 156.0° | 56.0° |
| C11 | C10 | C09 | H17 | 125.6° | 55.0° |
| C10 | C11 | H18 | H19 | 120.5° | 119.9° |
| C09 | O08 | C07 | C06 | 35.4° | 5.4° |
| C09 | O08 | C07 | C02 | 144.2° | 174.1° |
| O08 | C09 | C10 | H1 | 115.4° | 175.0° |
| O08 | C09 | C10 | H2 | 125.0° | 55.0° |
| C05 | C06 | C07 | H16 | 180.0° | 179.7° |
| C06 | C05 | C04 | H15 | 180.0° | 180.0° |
| C05 | C06 | C07 | O08 | 179.6° | 180.0° |
| C05 | C06 | C07 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H14 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.3° |
| C06 | C07 | O08 | C02 | 179.6° | 179.5° |
| C06 | C07 | C02 | C03 | 0.2° | 0.5° |
| C06 | C07 | C02 | C01 | 179.8° | 179.8° |
| C07 | C06 | C05 | H15 | 179.8° | 179.8° |
| N12 | C11 | C10 | H1 | 102.1° | 60.0° |
| N12 | C11 | C10 | H2 | 17.4° | 60.0° |
| C11 | N12 | C13 | H5 | 180.0° | 59.9° |
| C11 | N12 | C13 | H6 | 60.0° | 180.0° |
| C11 | N12 | C13 | H7 | 60.0° | 60.0° |
| N12 | C11 | H18 | H19 | 120.5° | 120.1° |
| C05 | C04 | C03 | H14 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H13 | 179.9° | 180.0° |
| C04 | C05 | C06 | H16 | 179.8° | 180.0° |
| O08 | C07 | C02 | C03 | 179.8° | 180.0° |
| O08 | C07 | C02 | C01 | 0.3° | 0.3° |
| O08 | C07 | C06 | H16 | 0.3° | 0.3° |
| C07 | O08 | C09 | H17 | 32.6° | 35.5° |
| C07 | C02 | C03 | C04 | 0.2° | 0.3° |
| C07 | C02 | C03 | C01 | 179.9° | 179.7° |
| C07 | C02 | C01 | H10 | 90.1° | 90.3° |
| C07 | C02 | C01 | H11 | 149.9° | 29.7° |
| C07 | C02 | C01 | H12 | 30.0° | 149.7° |
| C07 | C02 | C03 | H13 | 179.8° | 179.7° |
| C02 | C07 | C06 | H16 | 179.9° | 179.7° |
| C04 | C03 | C02 | H13 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | C04 | C05 | H15 | 179.7° | 180.0° |
| C03 | C02 | C01 | H10 | 90.0° | 90.0° |
| C03 | C02 | C01 | H11 | 30.0° | 150.0° |
| C03 | C02 | C01 | H12 | 149.9° | 30.0° |
| C02 | C03 | C04 | H14 | 180.0° | 180.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C01 | C02 | C03 | H13 | 0.1° | 0.0° |
| H1 | C10 | C09 | H17 | 5.3° | 65.1° |
| H1 | C10 | C11 | H18 | 138.0° | 180.0° |
| H1 | C10 | C11 | H19 | 17.7° | 60.0° |
| H2 | C10 | C09 | H17 | 114.2° | 175.0° |
| H2 | C10 | C11 | H18 | 102.4° | 60.0° |
| H2 | C10 | C11 | H19 | 137.3° | 180.0° |
| H4 | N12 | C13 | H5 | 60.2° | 176.1° |
| H4 | N12 | C13 | H6 | 59.8° | 56.0° |
| H4 | N12 | C13 | H7 | 179.8° | 64.0° |
| H4 | N12 | C11 | H18 | 84.1° | 63.9° |
| H4 | N12 | C11 | H19 | 36.2° | 176.0° |
| H5 | C13 | H6 | H7 | 120.0° | 119.9° |
| H8 | C15 | C16 | H20 | 0.0° | 0.2° |
| H9 | C17 | C16 | H20 | 0.1° | 0.3° |
| H9 | C17 | C18 | H21 | 0.3° | 0.0° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H13 | C03 | C04 | H14 | 0.1° | 0.0° |
| H14 | C04 | C05 | H15 | 0.3° | 0.0° |
| H15 | C05 | C06 | H16 | 0.2° | 0.0° |
| H21 | C18 | C19 | H22 | 0.4° | 0.5° |
