A1L54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.41Å | 1.41Å | |
| C1 | O2 | sing | 1.34Å | 1.37Å | |
| C2 | C3 | doub | 1.36Å | 1.34Å | |
| F1 | C4 | sing | 1.40Å | 1.34Å | |
| O2 | C16 | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | sing | 1.46Å | 1.44Å | |
| C4 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | F3 | sing | 1.40Å | 1.33Å | |
| C16 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.52Å | 1.51Å | |
| C15 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | N1 | sing | 1.38Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C11 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C10 | sing | 1.45Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 126.2° | 118.6° |
| O1 | C1 | O2 | 115.9° | 118.6° |
| C2 | C1 | O2 | 117.9° | 122.9° |
| C1 | C2 | C3 | 122.4° | 119.6° |
| C1 | C2 | H12 | 118.8° | 120.2° |
| C1 | O2 | C16 | 121.8° | 120.3° |
| C2 | C3 | C4 | 120.0° | 121.1° |
| C2 | C3 | C5 | 119.4° | 117.8° |
| C3 | C2 | H12 | 118.8° | 120.2° |
| F1 | C4 | C3 | 112.5° | 109.5° |
| F1 | C4 | F2 | 106.6° | 109.5° |
| F1 | C4 | F3 | 106.5° | 109.4° |
| O2 | C16 | C5 | 120.1° | 120.4° |
| O2 | C16 | C14 | 117.3° | 120.8° |
| C4 | C3 | C5 | 120.6° | 121.1° |
| C3 | C4 | F2 | 112.3° | 109.5° |
| C3 | C4 | F3 | 112.1° | 109.4° |
| C3 | C5 | C16 | 118.4° | 119.0° |
| C3 | C5 | C6 | 123.8° | 121.0° |
| F2 | C4 | F3 | 106.4° | 109.5° |
| C5 | C16 | C14 | 122.6° | 118.8° |
| C16 | C5 | C6 | 117.8° | 120.0° |
| C16 | C14 | C13 | 120.5° | 122.4° |
| C16 | C14 | C15 | 119.1° | 120.8° |
| C5 | C6 | C7 | 121.6° | 120.2° |
| C5 | C6 | H1 | 119.2° | 119.9° |
| C14 | C13 | C12 | 110.1° | 108.7° |
| C13 | C14 | C15 | 120.4° | 116.7° |
| C14 | C13 | H6 | 109.3° | 109.5° |
| C14 | C13 | H7 | 109.3° | 109.6° |
| C13 | C12 | C11 | 110.5° | 112.3° |
| C12 | C13 | H6 | 109.3° | 109.6° |
| C12 | C13 | H7 | 109.3° | 109.6° |
| C13 | C12 | H10 | 109.2° | 108.9° |
| C13 | C12 | H11 | 109.2° | 108.9° |
| C14 | C15 | C7 | 119.5° | 119.7° |
| C14 | C15 | N1 | 120.4° | 115.7° |
| C6 | C7 | C15 | 119.3° | 120.5° |
| C6 | C7 | C8 | 121.0° | 119.3° |
| C7 | C6 | H1 | 119.2° | 119.9° |
| C12 | C11 | N1 | 111.8° | 113.3° |
| C12 | C11 | H8 | 108.9° | 108.8° |
| C12 | C11 | H9 | 108.9° | 108.6° |
| C11 | C12 | H10 | 109.2° | 108.9° |
| C11 | C12 | H11 | 109.2° | 108.9° |
| C7 | C15 | N1 | 120.1° | 124.6° |
| C15 | C7 | C8 | 119.6° | 120.3° |
| C15 | N1 | C11 | 122.6° | 112.7° |
| C15 | N1 | C10 | 122.2° | 115.9° |
| C7 | C8 | C9 | 110.3° | 107.9° |
| C7 | C8 | H2 | 109.2° | 109.8° |
| C7 | C8 | H3 | 109.3° | 109.8° |
| C11 | N1 | C10 | 115.2° | 113.0° |
| N1 | C11 | H8 | 108.9° | 108.7° |
| N1 | C11 | H9 | 108.9° | 108.7° |
| N1 | C10 | C9 | 111.5° | 111.6° |
| N1 | C10 | H4 | 109.0° | 109.1° |
| N1 | C10 | H5 | 109.0° | 109.0° |
| C8 | C9 | C10 | 109.6° | 108.4° |
| C9 | C8 | H2 | 109.3° | 109.8° |
| C9 | C8 | H3 | 109.2° | 109.8° |
| C8 | C9 | H13 | 109.5° | 109.6° |
| C8 | C9 | H14 | 109.4° | 109.6° |
| C9 | C10 | H4 | 108.9° | 109.1° |
| C9 | C10 | H5 | 109.0° | 109.1° |
| C10 | C9 | H13 | 109.4° | 109.7° |
| C10 | C9 | H14 | 109.5° | 109.7° |
| H2 | C8 | H3 | 109.5° | 109.8° |
| H4 | C10 | H5 | 109.5° | 109.0° |
| H6 | C13 | H7 | 109.5° | 109.8° |
| H8 | C11 | H9 | 109.5° | 108.7° |
| H10 | C12 | H11 | 109.5° | 108.8° |
| H13 | C9 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 179.3° | 180.0° |
| O1 | C1 | C2 | C3 | 179.5° | 179.8° |
| O1 | C1 | O2 | C16 | 179.8° | 180.0° |
| O1 | C1 | C2 | H12 | 0.5° | 0.2° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C2 | C1 | O2 | C16 | 0.4° | 0.0° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 0.1° | 0.0° |
| O2 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | O2 | C16 | C5 | 0.4° | 0.2° |
| C1 | O2 | C16 | C14 | 179.9° | 179.9° |
| O2 | C1 | C2 | H12 | 179.8° | 179.8° |
| C2 | C3 | C4 | F1 | 20.1° | 120.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | F2 | 100.2° | 0.1° |
| C2 | C3 | C4 | F3 | 140.1° | 120.1° |
| C2 | C3 | C5 | C16 | 0.0° | 0.2° |
| C2 | C3 | C5 | C6 | 180.0° | 179.8° |
| F1 | C4 | C3 | F2 | 120.3° | 120.1° |
| F1 | C4 | C3 | F3 | 120.0° | 119.9° |
| F1 | C4 | C3 | C5 | 159.9° | 60.0° |
| F1 | C4 | F2 | F3 | 113.4° | 120.0° |
| O2 | C16 | C5 | C3 | 0.2° | 0.3° |
| O2 | C16 | C5 | C14 | 179.7° | 179.9° |
| O2 | C16 | C5 | C6 | 179.8° | 179.7° |
| O2 | C16 | C14 | C13 | 0.1° | 0.2° |
| O2 | C16 | C14 | C15 | 179.9° | 179.7° |
| C3 | C4 | F2 | F3 | 123.0° | 120.0° |
| C4 | C3 | C5 | C16 | 180.0° | 179.8° |
| C4 | C3 | C5 | C6 | 0.0° | 0.2° |
| C4 | C3 | C2 | H12 | 0.0° | 0.0° |
| C5 | C3 | C4 | F2 | 79.8° | 179.9° |
| C5 | C3 | C4 | F3 | 39.9° | 59.9° |
| C3 | C5 | C16 | C6 | 180.0° | 180.0° |
| C3 | C5 | C16 | C14 | 179.9° | 179.8° |
| C3 | C5 | C6 | C7 | 179.9° | 179.6° |
| C3 | C5 | C6 | H1 | 0.1° | 0.5° |
| C5 | C3 | C2 | H12 | 179.9° | 179.9° |
| C5 | C16 | C14 | C13 | 179.9° | 179.7° |
| C5 | C16 | C14 | C15 | 0.2° | 0.4° |
| C16 | C5 | C6 | C7 | 0.1° | 0.4° |
| C16 | C5 | C6 | H1 | 179.9° | 179.5° |
| C14 | C16 | C5 | C6 | 0.1° | 0.2° |
| C16 | C14 | C13 | C15 | 180.0° | 179.9° |
| C16 | C14 | C13 | C12 | 152.4° | 133.0° |
| C16 | C14 | C15 | C7 | 0.2° | 0.9° |
| C16 | C14 | C15 | N1 | 179.9° | 179.1° |
| C16 | C14 | C13 | H6 | 87.5° | 13.3° |
| C16 | C14 | C13 | H7 | 32.3° | 107.2° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C15 | 0.2° | 0.1° |
| C5 | C6 | C7 | C8 | 179.5° | 179.7° |
| C14 | C13 | C12 | H6 | 120.1° | 119.7° |
| C14 | C13 | C12 | H7 | 120.1° | 119.7° |
| C14 | C13 | C12 | C11 | 52.9° | 44.1° |
| C13 | C14 | C15 | C7 | 179.8° | 179.2° |
| C13 | C14 | C15 | N1 | 0.0° | 0.8° |
| C14 | C13 | H6 | H7 | 119.7° | 120.4° |
| C14 | C13 | C12 | H10 | 173.0° | 164.8° |
| C14 | C13 | C12 | H11 | 67.3° | 76.7° |
| C12 | C13 | C14 | C15 | 27.6° | 47.1° |
| C13 | C12 | C11 | H10 | 120.2° | 120.7° |
| C13 | C12 | C11 | H11 | 120.2° | 120.7° |
| C13 | C12 | C11 | N1 | 52.4° | 1.6° |
| C12 | C13 | H6 | H7 | 119.7° | 120.5° |
| C13 | C12 | C11 | H8 | 67.9° | 119.4° |
| C13 | C12 | C11 | H9 | 172.7° | 122.4° |
| C13 | C12 | H10 | H11 | 119.5° | 118.6° |
| C14 | C15 | C7 | C6 | 0.2° | 0.8° |
| C14 | C15 | C7 | N1 | 179.9° | 180.0° |
| C14 | C15 | C7 | C8 | 179.6° | 179.0° |
| C14 | C15 | N1 | C11 | 1.4° | 52.1° |
| C14 | C15 | N1 | C10 | 179.2° | 175.5° |
| C15 | C14 | C13 | H6 | 92.4° | 166.8° |
| C15 | C14 | C13 | H7 | 147.7° | 72.7° |
| C6 | C7 | C15 | C8 | 179.4° | 179.8° |
| C6 | C7 | C15 | N1 | 180.0° | 179.2° |
| C6 | C7 | C8 | C9 | 152.6° | 154.5° |
| C6 | C7 | C8 | H2 | 32.5° | 34.9° |
| C6 | C7 | C8 | H3 | 87.3° | 85.9° |
| C12 | C11 | N1 | C15 | 25.5° | 51.6° |
| C12 | C11 | N1 | H8 | 120.4° | 121.0° |
| C12 | C11 | N1 | H9 | 120.3° | 120.8° |
| C12 | C11 | N1 | C10 | 153.9° | 174.6° |
| C11 | C12 | C13 | H6 | 67.2° | 163.7° |
| C11 | C12 | C13 | H7 | 173.0° | 75.7° |
| C12 | C11 | H8 | H9 | 119.0° | 118.1° |
| C11 | C12 | H10 | H11 | 119.5° | 118.6° |
| C7 | C15 | N1 | C11 | 178.4° | 127.9° |
| C7 | C15 | N1 | C10 | 0.9° | 4.5° |
| C15 | C7 | C8 | C9 | 28.1° | 25.3° |
| C15 | C7 | C6 | H1 | 179.9° | 180.0° |
| C15 | C7 | C8 | H2 | 148.2° | 144.9° |
| C15 | C7 | C8 | H3 | 92.1° | 94.3° |
| N1 | C15 | C7 | C8 | 0.6° | 1.0° |
| C15 | N1 | C11 | C10 | 179.4° | 133.8° |
| C15 | N1 | C10 | C9 | 29.1° | 36.6° |
| C15 | N1 | C10 | H4 | 91.1° | 84.0° |
| C15 | N1 | C10 | H5 | 149.4° | 157.2° |
| C15 | N1 | C11 | H8 | 94.8° | 69.4° |
| C15 | N1 | C11 | H9 | 145.9° | 172.4° |
| C7 | C8 | C9 | H2 | 120.1° | 119.6° |
| C7 | C8 | C9 | H3 | 120.2° | 119.6° |
| C7 | C8 | C9 | C10 | 54.6° | 54.9° |
| C8 | C7 | C6 | H1 | 0.5° | 0.2° |
| C7 | C8 | H2 | H3 | 119.6° | 120.8° |
| C7 | C8 | C9 | H13 | 65.4° | 64.8° |
| C7 | C8 | C9 | H14 | 174.6° | 174.6° |
| C11 | N1 | C10 | C9 | 150.3° | 95.6° |
| C11 | N1 | C10 | H4 | 89.4° | 143.8° |
| C11 | N1 | C10 | H5 | 30.0° | 24.9° |
| N1 | C11 | H8 | H9 | 118.9° | 118.1° |
| N1 | C11 | C12 | H10 | 172.6° | 119.2° |
| N1 | C11 | C12 | H11 | 67.8° | 122.3° |
| N1 | C10 | C9 | C8 | 55.6° | 63.1° |
| N1 | C10 | C9 | H4 | 120.3° | 120.6° |
| N1 | C10 | C9 | H5 | 120.3° | 120.5° |
| N1 | C10 | H4 | H5 | 119.1° | 118.9° |
| C10 | N1 | C11 | H8 | 85.7° | 64.4° |
| C10 | N1 | C11 | H9 | 33.6° | 53.8° |
| N1 | C10 | C9 | H13 | 64.4° | 56.6° |
| N1 | C10 | C9 | H14 | 175.6° | 177.2° |
| C8 | C9 | C10 | H13 | 120.0° | 119.7° |
| C8 | C9 | C10 | H14 | 120.0° | 119.7° |
| C9 | C8 | H2 | H3 | 119.6° | 120.8° |
| C8 | C9 | C10 | H4 | 64.7° | 57.5° |
| C8 | C9 | C10 | H5 | 175.9° | 176.4° |
| C8 | C9 | H13 | H14 | 119.9° | 120.5° |
| C10 | C9 | C8 | H2 | 174.7° | 174.5° |
| C10 | C9 | C8 | H3 | 65.6° | 64.7° |
| C9 | C10 | H4 | H5 | 119.1° | 119.0° |
| C10 | C9 | H13 | H14 | 120.0° | 120.6° |
| H2 | C8 | C9 | H13 | 54.7° | 54.8° |
| H2 | C8 | C9 | H14 | 65.3° | 65.8° |
| H3 | C8 | C9 | H13 | 174.4° | 175.6° |
| H3 | C8 | C9 | H14 | 54.5° | 55.0° |
| H4 | C10 | C9 | H13 | 175.3° | 177.2° |
| H4 | C10 | C9 | H14 | 55.3° | 62.2° |
| H5 | C10 | C9 | H13 | 55.9° | 63.9° |
| H5 | C10 | C9 | H14 | 64.1° | 56.7° |
| H6 | C13 | C12 | H10 | 52.9° | 75.5° |
| H6 | C13 | C12 | H11 | 172.6° | 43.0° |
| H7 | C13 | C12 | H10 | 66.9° | 45.1° |
| H7 | C13 | C12 | H11 | 52.8° | 163.6° |
| H8 | C11 | C12 | H10 | 52.2° | 119.9° |
| H8 | C11 | C12 | H11 | 171.9° | 1.3° |
| H9 | C11 | C12 | H10 | 67.1° | 1.7° |
| H9 | C11 | C12 | H11 | 52.6° | 116.8° |
