A1L0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.49Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| O2 | C6 | doub | 1.22Å | 1.23Å | |
| C1 | C9 | sing | 1.51Å | 1.50Å | |
| C1 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | N3 | sing | 1.35Å | 1.34Å | |
| C4 | O1 | sing | 1.36Å | 1.36Å | |
| N3 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O4 | doub | 1.21Å | 1.25Å | |
| C8 | O3 | sing | 1.34Å | 1.25Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C18 | C17 | C16 | 120.9° | 119.9° |
| C17 | C18 | H7 | 119.8° | 119.9° |
| C18 | C17 | H10 | 119.6° | 120.1° |
| C18 | C19 | C20 | 119.8° | 120.3° |
| C19 | C18 | H7 | 119.8° | 119.9° |
| C18 | C19 | H11 | 120.1° | 119.9° |
| C17 | C16 | C13 | 121.2° | 120.1° |
| C17 | C16 | C21 | 117.9° | 119.8° |
| C16 | C17 | H10 | 119.6° | 120.1° |
| C15 | C14 | C13 | 121.1° | 119.8° |
| C14 | C15 | C10 | 121.2° | 120.1° |
| C14 | C15 | H6 | 119.4° | 120.0° |
| C15 | C14 | H9 | 119.5° | 120.1° |
| C14 | C13 | C16 | 121.2° | 120.1° |
| C14 | C13 | C12 | 117.6° | 119.8° |
| C13 | C14 | H9 | 119.4° | 120.1° |
| C15 | C10 | C5 | 120.8° | 119.9° |
| C15 | C10 | C11 | 117.8° | 120.2° |
| C10 | C15 | H6 | 119.4° | 119.9° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C20 | C19 | H11 | 120.1° | 119.9° |
| C19 | C20 | H16 | 119.9° | 119.9° |
| C13 | C16 | C21 | 120.9° | 120.1° |
| C16 | C13 | C12 | 121.2° | 120.1° |
| C16 | C21 | C20 | 121.1° | 119.9° |
| C16 | C21 | H17 | 119.5° | 120.1° |
| C13 | C12 | C11 | 121.1° | 119.9° |
| C13 | C12 | H8 | 119.5° | 120.1° |
| C5 | C10 | C11 | 121.5° | 119.9° |
| C10 | C5 | C2 | 116.7° | 109.5° |
| C10 | C5 | H2 | 107.6° | 109.4° |
| C10 | C5 | H3 | 107.6° | 109.5° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C10 | C11 | H5 | 119.4° | 119.9° |
| C5 | C2 | N2 | 117.7° | 118.9° |
| C5 | C2 | N1 | 117.5° | 119.0° |
| C2 | C5 | H2 | 107.7° | 109.4° |
| C2 | C5 | H3 | 107.6° | 109.5° |
| C21 | C20 | H16 | 120.0° | 119.9° |
| C20 | C21 | H17 | 119.4° | 120.1° |
| C12 | C11 | H5 | 119.4° | 119.9° |
| C11 | C12 | H8 | 119.4° | 120.1° |
| N2 | C2 | N1 | 124.7° | 122.1° |
| C2 | N2 | C3 | 116.4° | 120.8° |
| C2 | N1 | C1 | 118.2° | 121.2° |
| N2 | C3 | C6 | 115.3° | 120.6° |
| N2 | C3 | C4 | 121.3° | 118.8° |
| N1 | C1 | C9 | 117.6° | 120.5° |
| N1 | C1 | C4 | 120.7° | 119.0° |
| O2 | C6 | C3 | 118.8° | 120.0° |
| O2 | C6 | N3 | 124.5° | 120.0° |
| C9 | C1 | C4 | 121.6° | 120.5° |
| C1 | C9 | H13 | 109.5° | 109.5° |
| C1 | C9 | H14 | 109.5° | 109.5° |
| C1 | C9 | H15 | 109.5° | 109.5° |
| C1 | C4 | C3 | 118.6° | 118.1° |
| C1 | C4 | O1 | 117.0° | 120.9° |
| C6 | C3 | C4 | 123.4° | 120.6° |
| C3 | C6 | N3 | 116.7° | 120.0° |
| C3 | C4 | O1 | 124.4° | 121.0° |
| C6 | N3 | C7 | 121.4° | 119.9° |
| C6 | N3 | H19 | 119.3° | 120.0° |
| C4 | O1 | H12 | 109.5° | 114.0° |
| N3 | C7 | C8 | 115.8° | 109.4° |
| N3 | C7 | H1 | 107.9° | 109.5° |
| N3 | C7 | H18 | 107.9° | 109.5° |
| C7 | N3 | H19 | 119.3° | 120.0° |
| C7 | C8 | O4 | 118.4° | 120.0° |
| C7 | C8 | O3 | 116.2° | 120.0° |
| C8 | C7 | H1 | 107.9° | 109.4° |
| C8 | C7 | H18 | 107.9° | 109.5° |
| O4 | C8 | O3 | 125.4° | 120.0° |
| C8 | O3 | H4 | 109.5° | 117.0° |
| H1 | C7 | H18 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H7 | 180.0° | 179.8° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | C13 | 179.3° | 179.9° |
| C18 | C17 | C16 | C21 | 0.3° | 0.0° |
| C17 | C18 | C19 | H11 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | H16 | 179.9° | 180.0° |
| C17 | C16 | C13 | C14 | 45.0° | 180.0° |
| C17 | C16 | C13 | C21 | 179.0° | 180.0° |
| C17 | C16 | C13 | C12 | 135.9° | 0.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.0° |
| C16 | C17 | C18 | H7 | 179.9° | 179.7° |
| C17 | C16 | C21 | H17 | 179.5° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.7° |
| C14 | C15 | C10 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | C16 | 179.5° | 179.7° |
| C15 | C14 | C13 | C12 | 0.4° | 0.3° |
| C14 | C15 | C10 | C5 | 179.9° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C10 | 0.4° | 0.3° |
| C14 | C13 | C16 | C12 | 179.0° | 180.0° |
| C14 | C13 | C16 | C21 | 133.9° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H6 | 179.7° | 179.7° |
| C14 | C13 | C12 | H8 | 179.8° | 180.0° |
| C15 | C10 | C5 | C11 | 179.8° | 180.0° |
| C15 | C10 | C5 | C2 | 165.7° | 90.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C5 | H2 | 73.3° | 30.0° |
| C15 | C10 | C5 | H3 | 44.6° | 150.0° |
| C15 | C10 | C11 | H5 | 179.9° | 180.0° |
| C10 | C15 | C14 | H9 | 179.6° | 180.0° |
| C19 | C20 | C21 | C16 | 0.4° | 0.0° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C20 | C19 | C18 | H7 | 180.0° | 179.7° |
| C19 | C20 | C21 | H17 | 179.6° | 180.0° |
| C13 | C16 | C21 | C20 | 179.5° | 180.0° |
| C16 | C13 | C12 | C11 | 179.3° | 180.0° |
| C16 | C13 | C12 | H8 | 0.8° | 0.0° |
| C16 | C13 | C14 | H9 | 0.5° | 0.0° |
| C13 | C16 | C17 | H10 | 0.7° | 0.1° |
| C13 | C16 | C21 | H17 | 0.5° | 0.1° |
| C21 | C16 | C13 | C12 | 45.1° | NaN° |
| C16 | C21 | C20 | H17 | 180.0° | 180.0° |
| C21 | C16 | C17 | H10 | 179.7° | 180.0° |
| C16 | C21 | C20 | H16 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.2° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C13 | C14 | H9 | 179.6° | 180.0° |
| C10 | C5 | C2 | H2 | 121.0° | 119.9° |
| C10 | C5 | C2 | H3 | 121.0° | 120.0° |
| C5 | C10 | C11 | C12 | 179.7° | 179.8° |
| C10 | C5 | C2 | N2 | 117.2° | 90.0° |
| C10 | C5 | C2 | N1 | 63.6° | 90.2° |
| C10 | C5 | H2 | H3 | 116.7° | 120.0° |
| C5 | C10 | C11 | H5 | 0.3° | 0.0° |
| C5 | C10 | C15 | H6 | 0.1° | 0.0° |
| C11 | C10 | C5 | C2 | 14.5° | 90.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.8° |
| C11 | C10 | C5 | H2 | 106.5° | 150.0° |
| C11 | C10 | C5 | H3 | 135.5° | 30.0° |
| C11 | C10 | C15 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.9° | 179.8° |
| C5 | C2 | N2 | N1 | 179.2° | 179.8° |
| C5 | C2 | N2 | C3 | 179.8° | 180.0° |
| C5 | C2 | N1 | C1 | 179.7° | 179.8° |
| C2 | C5 | H2 | H3 | 116.7° | 120.0° |
| C21 | C20 | C19 | H11 | 179.9° | 180.0° |
| N2 | C2 | N1 | C1 | 0.5° | 0.1° |
| C2 | N2 | C3 | C6 | 179.1° | 179.8° |
| C2 | N2 | C3 | C4 | 0.7° | 0.1° |
| N2 | C2 | C5 | H2 | 121.8° | 150.1° |
| N2 | C2 | C5 | H3 | 3.8° | 30.0° |
| N1 | C2 | N2 | C3 | 0.6° | 0.2° |
| C2 | N1 | C1 | C9 | 179.7° | 180.0° |
| C2 | N1 | C1 | C4 | 0.3° | 0.3° |
| N1 | C2 | C5 | H2 | 57.5° | 29.8° |
| N1 | C2 | C5 | H3 | 175.4° | 149.8° |
| N2 | C3 | C6 | O2 | 8.5° | 180.0° |
| N2 | C3 | C4 | C1 | 0.5° | 0.1° |
| N2 | C3 | C6 | C4 | 178.4° | 179.9° |
| N2 | C3 | C6 | N3 | 171.3° | 0.0° |
| N2 | C3 | C4 | O1 | 179.8° | 180.0° |
| N1 | C1 | C9 | C4 | 180.0° | 179.7° |
| N1 | C1 | C4 | C3 | 0.3° | 0.3° |
| N1 | C1 | C4 | O1 | 179.9° | 179.8° |
| N1 | C1 | C9 | H13 | 0.0° | 90.2° |
| N1 | C1 | C9 | H14 | 120.0° | 29.8° |
| N1 | C1 | C9 | H15 | 120.0° | 149.7° |
| O2 | C6 | C3 | N3 | 179.8° | 180.0° |
| O2 | C6 | C3 | C4 | 169.9° | 0.0° |
| O2 | C6 | N3 | C7 | 5.7° | 0.0° |
| O2 | C6 | N3 | H19 | 174.3° | 180.0° |
| C9 | C1 | C4 | C3 | 179.7° | 180.0° |
| C9 | C1 | C4 | O1 | 0.0° | 0.1° |
| C1 | C9 | H13 | H14 | 120.0° | 120.0° |
| C1 | C9 | H13 | H15 | 120.0° | 120.1° |
| C1 | C9 | H14 | H15 | 120.0° | 120.0° |
| C1 | C4 | C3 | C6 | 178.9° | 180.0° |
| C1 | C4 | C3 | O1 | 179.7° | 179.9° |
| C1 | C4 | O1 | H12 | 180.0° | 90.0° |
| C4 | C1 | C9 | H13 | 180.0° | 90.0° |
| C4 | C1 | C9 | H14 | 60.0° | 150.0° |
| C4 | C1 | C9 | H15 | 60.0° | 30.0° |
| C6 | C3 | C4 | O1 | 1.4° | 0.1° |
| C3 | C6 | N3 | C7 | 174.1° | 180.0° |
| C3 | C6 | N3 | H19 | 5.9° | 0.0° |
| C4 | C3 | C6 | N3 | 10.3° | 180.0° |
| C3 | C4 | O1 | H12 | 0.3° | 90.1° |
| C6 | N3 | C7 | H19 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 176.5° | 180.0° |
| C6 | N3 | C7 | H1 | 62.6° | 60.1° |
| C6 | N3 | C7 | H18 | 55.6° | 60.0° |
| N3 | C7 | C8 | H1 | 120.9° | 120.0° |
| N3 | C7 | C8 | H18 | 120.9° | 120.0° |
| N3 | C7 | C8 | O4 | 4.0° | 0.1° |
| N3 | C7 | C8 | O3 | 175.6° | 180.0° |
| N3 | C7 | H1 | H18 | 117.1° | 120.1° |
| C7 | C8 | O4 | O3 | 179.6° | 179.9° |
| C8 | C7 | H1 | H18 | 117.1° | 120.0° |
| C7 | C8 | O3 | H4 | 179.6° | 180.0° |
| C8 | C7 | N3 | H19 | 3.5° | 0.1° |
| O4 | C8 | C7 | H1 | 124.9° | 120.0° |
| O4 | C8 | O3 | H4 | 0.0° | 0.1° |
| O4 | C8 | C7 | H18 | 116.9° | 120.0° |
| O3 | C8 | C7 | H1 | 54.7° | 60.0° |
| O3 | C8 | C7 | H18 | 63.5° | 60.0° |
| H1 | C7 | N3 | H19 | 117.4° | 120.0° |
| H5 | C11 | C12 | H8 | 0.1° | 0.0° |
| H6 | C15 | C14 | H9 | 0.3° | 0.0° |
| H7 | C18 | C17 | H10 | 0.1° | 0.3° |
| H7 | C18 | C19 | H11 | 0.0° | 0.2° |
| H11 | C19 | C20 | H16 | 0.1° | 0.0° |
| H13 | C9 | H14 | H15 | 120.0° | 119.9° |
| H16 | C20 | C21 | H17 | 0.3° | 0.0° |
| H18 | C7 | N3 | H19 | 124.4° | 120.0° |
