A1LU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.39Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.49Å | |
| C13 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | F2 | sing | 1.35Å | 1.37Å | |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.35Å | |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | F1 | sing | 1.35Å | 1.37Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 109.5° | 109.3° |
| C1 | C2 | O1 | 111.6° | 109.3° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | N1 | C4 | 113.5° | 110.7° |
| C1 | N1 | C5 | 122.8° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C2 | O1 | C3 | 110.3° | 113.7° |
| O1 | C2 | H3 | 109.0° | 109.5° |
| O1 | C2 | H4 | 109.0° | 109.5° |
| O1 | C3 | C4 | 112.0° | 109.3° |
| O1 | C3 | H5 | 108.9° | 109.5° |
| O1 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | N1 | 109.7° | 109.2° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C3 | C4 | H8 | 109.4° | 109.5° |
| C4 | N1 | C5 | 123.7° | 111.0° |
| N1 | C4 | H7 | 109.4° | 109.4° |
| N1 | C4 | H8 | 109.4° | 109.5° |
| N1 | C5 | C6 | 120.5° | 119.9° |
| N1 | C5 | C10 | 121.6° | 119.9° |
| C6 | C5 | C10 | 117.9° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | H9 | 119.7° | 120.0° |
| C5 | C10 | C9 | 120.5° | 120.0° |
| C5 | C10 | H12 | 119.7° | 120.0° |
| C6 | C7 | C8 | 121.5° | 120.0° |
| C7 | C6 | H9 | 119.7° | 120.0° |
| C6 | C7 | H10 | 119.3° | 120.0° |
| C7 | C8 | C9 | 118.0° | 119.9° |
| C7 | C8 | C11 | 120.6° | 120.0° |
| C8 | C7 | H10 | 119.2° | 120.1° |
| C9 | C8 | C11 | 121.4° | 120.0° |
| C8 | C9 | C10 | 121.4° | 120.0° |
| C8 | C9 | H11 | 119.3° | 120.1° |
| C8 | C11 | C12 | 124.4° | 120.9° |
| C8 | C11 | C15 | 118.1° | 121.0° |
| C9 | C10 | H12 | 119.7° | 120.0° |
| C10 | C9 | H11 | 119.3° | 120.0° |
| C12 | C11 | C15 | 117.5° | 118.1° |
| C11 | C12 | C13 | 118.6° | 118.7° |
| C11 | C12 | C16 | 121.8° | 120.7° |
| C11 | C15 | C14 | 119.0° | 119.2° |
| C11 | C15 | H15 | 120.5° | 120.4° |
| C13 | C12 | C16 | 119.6° | 120.6° |
| C12 | C13 | N2 | 123.4° | 120.7° |
| C12 | C13 | H13 | 118.3° | 119.6° |
| C12 | C16 | C17 | 122.1° | 120.1° |
| C12 | C16 | C21 | 119.4° | 120.1° |
| C13 | N2 | C14 | 117.3° | 122.1° |
| N2 | C13 | H13 | 118.3° | 119.7° |
| N2 | C14 | C15 | 124.3° | 121.1° |
| N2 | C14 | H14 | 117.9° | 119.4° |
| C15 | C14 | H14 | 117.9° | 119.5° |
| C14 | C15 | H15 | 120.5° | 120.4° |
| C17 | C16 | C21 | 118.4° | 119.9° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H16 | 120.0° | 120.1° |
| C16 | C21 | C20 | 120.3° | 120.0° |
| C16 | C21 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 122.0° | 120.0° |
| C17 | C18 | F2 | 118.7° | 120.0° |
| C18 | C17 | H16 | 119.9° | 119.9° |
| C19 | C18 | F2 | 119.3° | 120.0° |
| C18 | C19 | C20 | 117.2° | 120.1° |
| C18 | C19 | O2 | 122.8° | 120.0° |
| C20 | C19 | O2 | 119.9° | 119.9° |
| C19 | C20 | C21 | 121.9° | 120.1° |
| C19 | C20 | F1 | 119.2° | 120.0° |
| C19 | O2 | H18 | 109.5° | 114.0° |
| C21 | C20 | F1 | 118.9° | 119.9° |
| C20 | C21 | H17 | 119.9° | 120.0° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H2 | 120.0° | 120.0° |
| C2 | C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | C2 | O1 | H3 | 120.3° | 119.9° |
| C1 | C2 | O1 | H4 | 120.3° | 119.9° |
| C1 | C2 | O1 | C3 | 60.0° | 58.7° |
| C2 | C1 | N1 | C4 | 52.4° | 58.6° |
| C2 | C1 | N1 | C5 | 128.2° | 177.6° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C1 | C2 | H3 | H4 | 119.0° | 120.1° |
| N1 | C1 | C2 | O1 | 55.9° | 56.9° |
| C1 | N1 | C4 | C3 | 51.7° | 58.6° |
| C1 | N1 | C4 | C5 | 179.3° | 123.8° |
| C1 | N1 | C5 | C6 | 2.5° | 180.0° |
| C1 | N1 | C5 | C10 | 177.7° | 0.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.1° |
| N1 | C1 | C2 | H3 | 176.3° | 63.1° |
| N1 | C1 | C2 | H4 | 64.4° | 176.8° |
| C1 | N1 | C4 | H7 | 68.4° | 178.5° |
| C1 | N1 | C4 | H8 | 171.7° | 61.3° |
| C2 | O1 | C3 | C4 | 59.4° | 58.7° |
| O1 | C2 | C1 | H2 | 175.9° | 63.1° |
| O1 | C2 | C1 | H1 | 64.1° | 176.8° |
| O1 | C2 | H3 | H4 | 119.1° | 120.1° |
| C2 | O1 | C3 | H5 | 179.8° | 61.3° |
| C2 | O1 | C3 | H6 | 61.0° | 178.6° |
| O1 | C3 | C4 | H5 | 120.4° | 120.0° |
| O1 | C3 | C4 | H6 | 120.3° | 120.0° |
| O1 | C3 | C4 | N1 | 54.5° | 56.9° |
| C3 | O1 | C2 | H3 | 179.7° | 61.3° |
| C3 | O1 | C2 | H4 | 60.3° | 178.6° |
| O1 | C3 | H5 | H6 | 118.8° | 120.1° |
| O1 | C3 | C4 | H7 | 65.5° | 176.7° |
| O1 | C3 | C4 | H8 | 174.6° | 63.1° |
| C3 | C4 | N1 | H7 | 120.0° | 119.9° |
| C3 | C4 | N1 | H8 | 120.0° | 120.0° |
| C3 | C4 | N1 | C5 | 129.0° | 177.6° |
| C4 | C3 | H5 | H6 | 118.8° | 120.1° |
| C3 | C4 | H7 | H8 | 119.9° | 120.2° |
| C4 | N1 | C5 | C6 | 176.8° | 56.4° |
| C4 | N1 | C5 | C10 | 3.0° | 123.6° |
| C4 | N1 | C1 | H2 | 172.4° | 61.3° |
| C4 | N1 | C1 | H1 | 67.6° | 178.6° |
| N1 | C4 | C3 | H5 | 174.9° | 63.1° |
| N1 | C4 | C3 | H6 | 65.8° | 176.8° |
| N1 | C4 | H7 | H8 | 119.9° | 120.1° |
| N1 | C5 | C6 | C10 | 179.8° | 180.0° |
| N1 | C5 | C6 | C7 | 179.9° | 180.0° |
| N1 | C5 | C10 | C9 | 179.8° | 179.7° |
| N1 | C5 | C10 | H12 | 0.1° | 0.0° |
| C5 | N1 | C1 | H2 | 8.2° | 62.4° |
| C5 | N1 | C1 | H1 | 111.8° | 57.7° |
| C5 | N1 | C4 | H7 | 111.0° | 57.7° |
| C5 | N1 | C4 | H8 | 8.9° | 62.4° |
| N1 | C5 | C6 | H9 | 0.1° | 0.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.3° |
| C6 | C5 | C10 | H12 | 179.9° | 180.0° |
| C5 | C6 | C7 | H10 | 179.7° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | C9 | C8 | 0.5° | 0.6° |
| C5 | C10 | C9 | H12 | 180.0° | 179.7° |
| C10 | C5 | C6 | H9 | 179.9° | 180.0° |
| C5 | C10 | C9 | H11 | 179.5° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.3° |
| C6 | C7 | C8 | C11 | 179.7° | 180.0° |
| C7 | C8 | C9 | C11 | 178.8° | 179.7° |
| C7 | C8 | C9 | C10 | 0.9° | 0.6° |
| C7 | C8 | C11 | C12 | 50.8° | 130.0° |
| C7 | C8 | C11 | C15 | 127.7° | 50.0° |
| C8 | C7 | C6 | H9 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 179.1° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.4° |
| C9 | C8 | C11 | C12 | 130.4° | 49.7° |
| C9 | C8 | C11 | C15 | 51.1° | 130.3° |
| C8 | C9 | C10 | H12 | 179.6° | 179.7° |
| C9 | C8 | C7 | H10 | 179.2° | 179.8° |
| C11 | C8 | C9 | C10 | 179.7° | 179.7° |
| C8 | C11 | C12 | C15 | 178.6° | 180.0° |
| C8 | C11 | C12 | C13 | 179.3° | 180.0° |
| C8 | C11 | C12 | C16 | 2.1° | 0.2° |
| C8 | C11 | C15 | C14 | 179.3° | 179.5° |
| C11 | C8 | C7 | H10 | 0.3° | 0.0° |
| C11 | C8 | C9 | H11 | 0.3° | 0.3° |
| C8 | C11 | C15 | H15 | 0.7° | 0.3° |
| C11 | C12 | C13 | C16 | 178.6° | 179.8° |
| C11 | C12 | C13 | N2 | 0.5° | 0.2° |
| C12 | C11 | C15 | C14 | 0.6° | 0.5° |
| C11 | C12 | C16 | C17 | 127.9° | 130.2° |
| C11 | C12 | C16 | C21 | 53.3° | 49.7° |
| C11 | C12 | C13 | H13 | 179.5° | 179.8° |
| C12 | C11 | C15 | H15 | 179.4° | 179.8° |
| C15 | C11 | C12 | C13 | 0.8° | 0.0° |
| C15 | C11 | C12 | C16 | 179.3° | 179.7° |
| C11 | C15 | C14 | N2 | 0.3° | 0.8° |
| C11 | C15 | C14 | H15 | 180.0° | 179.3° |
| C11 | C15 | C14 | H14 | 179.7° | 180.0° |
| C12 | C13 | N2 | H13 | 180.0° | 180.0° |
| C12 | C13 | N2 | C14 | 0.1° | 0.0° |
| C13 | C12 | C16 | C17 | 53.6° | 50.0° |
| C13 | C12 | C16 | C21 | 125.3° | 130.1° |
| C16 | C12 | C13 | N2 | 179.1° | 180.0° |
| C12 | C16 | C17 | C21 | 178.8° | 179.9° |
| C12 | C16 | C17 | C18 | 180.0° | 179.9° |
| C12 | C16 | C21 | C20 | 179.9° | 179.4° |
| C12 | C16 | C17 | H16 | 0.0° | 0.4° |
| C12 | C16 | C21 | H17 | 0.1° | 0.5° |
| C16 | C12 | C13 | H13 | 0.9° | 0.0° |
| C13 | N2 | C14 | C15 | 0.0° | 0.5° |
| C13 | N2 | C14 | H14 | 180.0° | 179.8° |
| N2 | C14 | C15 | H14 | 180.0° | 179.3° |
| C14 | N2 | C13 | H13 | 179.9° | 180.0° |
| N2 | C14 | C15 | H15 | 179.7° | 180.0° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.7° | 0.3° |
| C16 | C17 | C18 | F2 | 179.4° | 179.7° |
| C17 | C16 | C21 | C20 | 1.0° | 0.5° |
| C17 | C16 | C21 | H17 | 179.0° | 179.6° |
| C21 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.4° | 0.7° |
| C16 | C21 | C20 | H17 | 180.0° | 179.9° |
| C16 | C21 | C20 | F1 | 179.5° | 180.0° |
| C21 | C16 | C17 | H16 | 178.9° | 179.7° |
| C17 | C18 | C19 | F2 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | O2 | 179.8° | 180.0° |
| C18 | C19 | C20 | O2 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.5° |
| C18 | C19 | C20 | F1 | 180.0° | 179.7° |
| C19 | C18 | C17 | H16 | 179.3° | 180.0° |
| C18 | C19 | O2 | H18 | 180.0° | 90.0° |
| F2 | C18 | C19 | C20 | 180.0° | 180.0° |
| F2 | C18 | C19 | O2 | 0.1° | 0.1° |
| F2 | C18 | C17 | H16 | 0.6° | 0.0° |
| C19 | C20 | C21 | F1 | 179.9° | 179.3° |
| C19 | C20 | C21 | H17 | 179.6° | 179.3° |
| C20 | C19 | O2 | H18 | 0.2° | 89.9° |
| O2 | C19 | C20 | C21 | 179.9° | 179.4° |
| O2 | C19 | C20 | F1 | 0.2° | 0.2° |
| F1 | C20 | C21 | H17 | 0.5° | 0.1° |
| H14 | C14 | C15 | H15 | 0.3° | 0.7° |
| H12 | C10 | C9 | H11 | 0.4° | 0.3° |
| H2 | C1 | C2 | H3 | 63.7° | 177.0° |
| H2 | C1 | C2 | H4 | 55.6° | 56.8° |
| H1 | C1 | C2 | H3 | 56.2° | 56.9° |
| H1 | C1 | C2 | H4 | 175.6° | 63.3° |
| H5 | C3 | C4 | H7 | 54.9° | 56.8° |
| H5 | C3 | C4 | H8 | 65.0° | 177.0° |
| H6 | C3 | C4 | H7 | 174.1° | 63.3° |
| H6 | C3 | C4 | H8 | 54.2° | 56.9° |
| H9 | C6 | C7 | H10 | 0.3° | 0.0° |
