A1BLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| F22 | C21 | sing | 1.35Å | 1.36Å | |
| C24 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C14 | sing | 1.50Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.46Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.22Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.45Å | |
| C17 | C25 | sing | 1.53Å | 1.48Å | |
| C25 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | doub | 1.35Å | 1.36Å | |
| C13 | C7 | sing | 1.51Å | 1.51Å | |
| C12 | N11 | sing | 1.37Å | 1.37Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N11 | C9 | sing | 1.34Å | 1.36Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | O3 | sing | 1.43Å | 1.42Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.37Å | |
| C4 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | N28 | sing | 1.48Å | 1.49Å | |
| C31 | O32 | sing | 1.36Å | 1.36Å | |
| O30 | N28 | doub | 1.22Å | 1.21Å | |
| N28 | O29 | sing | 1.22Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C21 | 118.0° | 120.0° |
| C23 | C24 | C18 | 121.0° | 120.1° |
| C23 | C24 | H7 | 119.5° | 119.9° |
| C24 | C23 | H18 | 121.0° | 120.1° |
| C23 | C21 | F22 | 119.0° | 120.0° |
| C23 | C21 | C20 | 122.8° | 119.9° |
| C21 | C23 | H18 | 121.0° | 120.0° |
| F22 | C21 | C20 | 118.1° | 120.1° |
| C24 | C18 | C17 | 124.1° | 120.0° |
| C24 | C18 | C19 | 118.4° | 120.0° |
| C18 | C24 | H7 | 119.5° | 120.0° |
| C21 | C20 | C19 | 118.3° | 120.0° |
| C21 | C20 | H6 | 120.9° | 120.0° |
| C14 | C16 | C17 | 112.4° | 108.9° |
| C16 | C14 | O15 | 120.2° | 119.5° |
| C16 | C14 | C13 | 119.2° | 121.0° |
| C14 | C16 | H15 | 108.8° | 109.5° |
| C14 | C16 | H16 | 108.8° | 109.6° |
| C16 | C17 | C18 | 115.8° | 109.8° |
| C16 | C17 | C25 | 110.4° | 108.6° |
| C16 | C17 | H5 | 105.5° | 109.6° |
| C17 | C16 | H15 | 108.7° | 109.6° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C17 | C18 | C19 | 117.0° | 120.0° |
| C18 | C17 | C25 | 113.8° | 109.6° |
| C18 | C17 | H5 | 105.0° | 109.6° |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C18 | C19 | H17 | 119.3° | 119.9° |
| O15 | C14 | C13 | 120.6° | 119.5° |
| C19 | C20 | H6 | 120.9° | 120.0° |
| C20 | C19 | H17 | 119.3° | 120.0° |
| C14 | C13 | C12 | 120.0° | 121.4° |
| C14 | C13 | C7 | 118.9° | 118.7° |
| C17 | C25 | C12 | 107.8° | 109.6° |
| C25 | C17 | H5 | 105.3° | 109.6° |
| C17 | C25 | H19 | 109.9° | 109.4° |
| C17 | C25 | H20 | 109.9° | 109.5° |
| C25 | C12 | C13 | 118.2° | 120.8° |
| C25 | C12 | N11 | 115.8° | 118.7° |
| C12 | C25 | H19 | 109.9° | 109.5° |
| C12 | C25 | H20 | 109.9° | 109.4° |
| C12 | C13 | C7 | 121.1° | 119.9° |
| C13 | C12 | N11 | 120.6° | 120.5° |
| C13 | C7 | C8 | 111.5° | 109.4° |
| C13 | C7 | C6 | 116.0° | 109.5° |
| C13 | C7 | H2 | 105.0° | 109.5° |
| C12 | N11 | C9 | 123.8° | 121.2° |
| C12 | N11 | H14 | 118.1° | 119.4° |
| C8 | C7 | C6 | 113.5° | 109.5° |
| C7 | C8 | C9 | 113.7° | 109.1° |
| C8 | C7 | H2 | 104.7° | 109.5° |
| C7 | C8 | H3 | 108.4° | 109.5° |
| C7 | C8 | H4 | 108.4° | 109.5° |
| C7 | C6 | C5 | 117.0° | 119.9° |
| C7 | C6 | C26 | 123.7° | 119.9° |
| C6 | C7 | H2 | 104.9° | 109.5° |
| N11 | C9 | C8 | 115.3° | 120.1° |
| N11 | C9 | O10 | 120.8° | 120.0° |
| C9 | N11 | H14 | 118.1° | 119.5° |
| C8 | C9 | O10 | 123.9° | 119.9° |
| C9 | C8 | H3 | 108.4° | 109.5° |
| C9 | C8 | H4 | 108.4° | 109.5° |
| C5 | C6 | C26 | 119.2° | 120.2° |
| C6 | C5 | C4 | 121.5° | 120.0° |
| C6 | C5 | H1 | 119.2° | 120.0° |
| C6 | C26 | C27 | 119.1° | 120.1° |
| C6 | C26 | H8 | 120.4° | 119.9° |
| C5 | C4 | O3 | 124.6° | 120.1° |
| C5 | C4 | C31 | 120.8° | 119.9° |
| C4 | C5 | H1 | 119.2° | 120.0° |
| C1 | C2 | O3 | 106.3° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 110.2° | 109.4° |
| C1 | C2 | H13 | 110.2° | 109.5° |
| C2 | O3 | C4 | 120.7° | 117.0° |
| O3 | C2 | H12 | 110.2° | 109.4° |
| O3 | C2 | H13 | 110.3° | 109.5° |
| C26 | C27 | C31 | 122.0° | 120.0° |
| C26 | C27 | N28 | 117.9° | 120.0° |
| C27 | C26 | H8 | 120.5° | 119.9° |
| O3 | C4 | C31 | 114.6° | 120.0° |
| C4 | C31 | C27 | 117.3° | 119.8° |
| C4 | C31 | O32 | 118.9° | 120.1° |
| C31 | C27 | N28 | 119.9° | 120.0° |
| C27 | C31 | O32 | 123.6° | 120.1° |
| C27 | N28 | O30 | 118.7° | 120.0° |
| C27 | N28 | O29 | 118.7° | 120.0° |
| C31 | O32 | H21 | 109.5° | 114.0° |
| O30 | N28 | O29 | 122.6° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.6° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.7° |
| H19 | C25 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C21 | H18 | 180.0° | 179.9° |
| C24 | C23 | C21 | F22 | 177.6° | 180.0° |
| C23 | C24 | C18 | H7 | 180.0° | 179.5° |
| C24 | C23 | C21 | C20 | 0.2° | 0.1° |
| C23 | C24 | C18 | C17 | 171.4° | 179.5° |
| C23 | C24 | C18 | C19 | 0.5° | 0.5° |
| C23 | C21 | F22 | C20 | 177.9° | 179.9° |
| C21 | C23 | C24 | C18 | 0.3° | 0.2° |
| C23 | C21 | C20 | C19 | 0.2° | 0.0° |
| C23 | C21 | C20 | H6 | 179.8° | 179.7° |
| C21 | C23 | C24 | H7 | 179.7° | 179.7° |
| F22 | C21 | C20 | C19 | 177.6° | 179.9° |
| F22 | C21 | C20 | H6 | 2.4° | 0.2° |
| F22 | C21 | C23 | H18 | 2.4° | 0.1° |
| C24 | C18 | C17 | C16 | 74.6° | 120.8° |
| C24 | C18 | C17 | C19 | 172.0° | 180.0° |
| C24 | C18 | C19 | C20 | 0.5° | 0.5° |
| C24 | C18 | C17 | C25 | 54.9° | 120.0° |
| C24 | C18 | C17 | H5 | 169.5° | 0.4° |
| C24 | C18 | C19 | H17 | 179.5° | 179.5° |
| C18 | C24 | C23 | H18 | 179.7° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.3° |
| C21 | C20 | C19 | H6 | 180.0° | 179.7° |
| C21 | C20 | C19 | H17 | 179.6° | 179.7° |
| C20 | C21 | C23 | H18 | 179.8° | 179.8° |
| C14 | C16 | C17 | H15 | 120.5° | 119.8° |
| C14 | C16 | C17 | H16 | 120.4° | 119.8° |
| C14 | C16 | C17 | C18 | 178.6° | 176.5° |
| C16 | C14 | O15 | C13 | 179.8° | 180.0° |
| C14 | C16 | C17 | C25 | 50.2° | 56.6° |
| C16 | C14 | C13 | C12 | 1.9° | 0.6° |
| C16 | C14 | C13 | C7 | 178.7° | 179.2° |
| C14 | C16 | C17 | H5 | 63.0° | 63.1° |
| C14 | C16 | H15 | H16 | 118.7° | 120.3° |
| C16 | C17 | C18 | C25 | 129.5° | 119.2° |
| C16 | C17 | C18 | H5 | 115.9° | 120.4° |
| C16 | C17 | C18 | C19 | 113.3° | 59.2° |
| C17 | C16 | C14 | O15 | 163.6° | 151.8° |
| C17 | C16 | C14 | C13 | 16.6° | 28.2° |
| C16 | C17 | C25 | H5 | 113.4° | 119.7° |
| C16 | C17 | C25 | C12 | 64.9° | 58.2° |
| C17 | C16 | H15 | H16 | 118.6° | 120.3° |
| C16 | C17 | C25 | H19 | 54.8° | 61.9° |
| C16 | C17 | C25 | H20 | 175.4° | 178.3° |
| C17 | C18 | C19 | C20 | 172.0° | 179.5° |
| C18 | C17 | C25 | H5 | 114.4° | 120.3° |
| C18 | C17 | C25 | C12 | 163.0° | 178.2° |
| C17 | C18 | C24 | H7 | 8.6° | 0.0° |
| C18 | C17 | C16 | H15 | 60.9° | 63.7° |
| C18 | C17 | C16 | H16 | 58.2° | 56.6° |
| C17 | C18 | C19 | H17 | 8.0° | 0.5° |
| C18 | C17 | C25 | H19 | 77.3° | 58.0° |
| C18 | C17 | C25 | H20 | 43.2° | 61.8° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C25 | 117.1° | 60.0° |
| C19 | C18 | C17 | H5 | 2.6° | 179.6° |
| C18 | C19 | C20 | H6 | 179.6° | 180.0° |
| C19 | C18 | C24 | H7 | 179.5° | 180.0° |
| O15 | C14 | C13 | C12 | 177.9° | 179.4° |
| O15 | C14 | C13 | C7 | 1.5° | 0.8° |
| O15 | C14 | C16 | H15 | 76.0° | 31.9° |
| O15 | C14 | C16 | H16 | 43.1° | 88.4° |
| C14 | C13 | C12 | C25 | 14.2° | 0.6° |
| C14 | C13 | C12 | C7 | 179.4° | 179.8° |
| C14 | C13 | C12 | N11 | 166.9° | 179.7° |
| C14 | C13 | C7 | C8 | 155.7° | 145.5° |
| C14 | C13 | C7 | C6 | 72.2° | 94.6° |
| C14 | C13 | C7 | H2 | 42.9° | 25.5° |
| C13 | C14 | C16 | H15 | 103.8° | 148.1° |
| C13 | C14 | C16 | H16 | 137.1° | 91.6° |
| C17 | C25 | C12 | H19 | 119.7° | 120.0° |
| C17 | C25 | C12 | H20 | 119.7° | 120.0° |
| C17 | C25 | C12 | C13 | 46.9° | 30.7° |
| C17 | C25 | C12 | N11 | 159.1° | 149.5° |
| C25 | C17 | C16 | H15 | 70.2° | 176.4° |
| C25 | C17 | C16 | H16 | 170.7° | 63.2° |
| C17 | C25 | H19 | H20 | 120.8° | 119.9° |
| C25 | C12 | C13 | N11 | 152.8° | 179.8° |
| C25 | C12 | C13 | C7 | 165.2° | 179.6° |
| C25 | C12 | N11 | C9 | 169.0° | 159.5° |
| C12 | C25 | C17 | H5 | 48.5° | 61.5° |
| C25 | C12 | N11 | H14 | 11.0° | 20.6° |
| C12 | C25 | H19 | H20 | 120.8° | 119.9° |
| C12 | C13 | C7 | C8 | 23.7° | 34.7° |
| C12 | C13 | C7 | C6 | 108.3° | 85.3° |
| C13 | C12 | N11 | C9 | 15.6° | 20.2° |
| C12 | C13 | C7 | H2 | 136.5° | 154.6° |
| C13 | C12 | N11 | H14 | 164.4° | 159.7° |
| C13 | C12 | C25 | H19 | 72.8° | 89.3° |
| C13 | C12 | C25 | H20 | 166.6° | 150.7° |
| C7 | C13 | C12 | N11 | 12.5° | 0.2° |
| C13 | C7 | C8 | C6 | 133.2° | 120.0° |
| C13 | C7 | C8 | H2 | 113.0° | 120.0° |
| C13 | C7 | C6 | H2 | 115.2° | 120.1° |
| C13 | C7 | C8 | C9 | 36.4° | 48.3° |
| C13 | C7 | C6 | C5 | 152.1° | 120.1° |
| C13 | C7 | C6 | C26 | 31.4° | 59.8° |
| C13 | C7 | C8 | H3 | 157.0° | 168.2° |
| C13 | C7 | C8 | H4 | 84.2° | 71.6° |
| C12 | N11 | C9 | H14 | 180.0° | 179.9° |
| C12 | N11 | C9 | C8 | 30.1° | 1.2° |
| C12 | N11 | C9 | O10 | 149.1° | 178.7° |
| N11 | C12 | C25 | H19 | 81.2° | 90.4° |
| N11 | C12 | C25 | H20 | 39.4° | 29.5° |
| C8 | C7 | C6 | H2 | 113.7° | 120.0° |
| C7 | C8 | C9 | N11 | 40.3° | 33.7° |
| C7 | C8 | C9 | H3 | 120.6° | 119.9° |
| C7 | C8 | C9 | H4 | 120.6° | 119.9° |
| C8 | C7 | C6 | C5 | 76.8° | 120.0° |
| C8 | C7 | C6 | C26 | 99.7° | 60.1° |
| C7 | C8 | C9 | O10 | 138.9° | 146.3° |
| C7 | C8 | H3 | H4 | 118.1° | 120.2° |
| C6 | C7 | C8 | C9 | 96.8° | 71.6° |
| C7 | C6 | C5 | C26 | 176.7° | 179.9° |
| C7 | C6 | C5 | C4 | 176.5° | 180.0° |
| C7 | C6 | C26 | C27 | 176.1° | 180.0° |
| C7 | C6 | C5 | H1 | 3.5° | 0.0° |
| C6 | C7 | C8 | H3 | 23.8° | 48.2° |
| C6 | C7 | C8 | H4 | 142.6° | 168.5° |
| C7 | C6 | C26 | H8 | 3.9° | 0.1° |
| N11 | C9 | C8 | O10 | 179.2° | 179.9° |
| N11 | C9 | C8 | H3 | 160.9° | 153.6° |
| N11 | C9 | C8 | H4 | 80.3° | 86.1° |
| C9 | C8 | C7 | H2 | 149.3° | 168.3° |
| C9 | C8 | H3 | H4 | 118.1° | 120.2° |
| C8 | C9 | N11 | H14 | 149.9° | 178.7° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C26 | C27 | 0.4° | 0.1° |
| C6 | C5 | C4 | O3 | 178.1° | 179.9° |
| C6 | C5 | C4 | C31 | 0.1° | 0.3° |
| C5 | C6 | C7 | H2 | 36.9° | 0.0° |
| C5 | C6 | C26 | H8 | 179.6° | 180.0° |
| C26 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C26 | C27 | H8 | 180.0° | 179.9° |
| C6 | C26 | C27 | C31 | 0.4° | 0.2° |
| C6 | C26 | C27 | N28 | 176.0° | 179.9° |
| C26 | C6 | C5 | H1 | 179.9° | 180.0° |
| C26 | C6 | C7 | H2 | 146.6° | 179.9° |
| O10 | C9 | C8 | H3 | 18.3° | 26.5° |
| O10 | C9 | C8 | H4 | 100.5° | 93.8° |
| O10 | C9 | N11 | H14 | 30.9° | 1.4° |
| C5 | C4 | O3 | C2 | 14.7° | 0.4° |
| C5 | C4 | O3 | C31 | 178.2° | 179.7° |
| C5 | C4 | C31 | C27 | 0.0° | 0.5° |
| C5 | C4 | C31 | O32 | 176.8° | 179.7° |
| C1 | C2 | O3 | H12 | 119.5° | 119.9° |
| C1 | C2 | O3 | H13 | 119.5° | 120.0° |
| C1 | C2 | O3 | C4 | 174.3° | 180.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 121.5° | 120.0° |
| C2 | O3 | C4 | C31 | 163.6° | 180.0° |
| O3 | C2 | C1 | H9 | 180.0° | 179.9° |
| O3 | C2 | C1 | H10 | 60.0° | 60.0° |
| O3 | C2 | C1 | H11 | 60.0° | 60.0° |
| O3 | C2 | H12 | H13 | 121.5° | 120.0° |
| C26 | C27 | C31 | C4 | 0.2° | 0.5° |
| C26 | C27 | C31 | N28 | 175.6° | 179.8° |
| C26 | C27 | C31 | O32 | 176.4° | 179.8° |
| C26 | C27 | N28 | O30 | 5.1° | 180.0° |
| C26 | C27 | N28 | O29 | 171.8° | 0.0° |
| O3 | C4 | C31 | C27 | 178.3° | 179.8° |
| O3 | C4 | C31 | O32 | 1.5° | 0.0° |
| O3 | C4 | C5 | H1 | 1.9° | 0.0° |
| C4 | O3 | C2 | H12 | 66.2° | 60.1° |
| C4 | O3 | C2 | H13 | 54.8° | 60.0° |
| C4 | C31 | C27 | O32 | 176.6° | 179.8° |
| C4 | C31 | C27 | N28 | 175.7° | 179.8° |
| C31 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C31 | O32 | H21 | 174.1° | 90.0° |
| C31 | C27 | N28 | O30 | 179.2° | 0.2° |
| C31 | C27 | N28 | O29 | 4.0° | 179.8° |
| C31 | C27 | C26 | H8 | 179.6° | 179.7° |
| C27 | C31 | O32 | H21 | 2.4° | 90.2° |
| N28 | C27 | C31 | O32 | 0.8° | 0.0° |
| C27 | N28 | O30 | O29 | 176.7° | 180.0° |
| N28 | C27 | C26 | H8 | 4.0° | 0.0° |
| H2 | C7 | C8 | H3 | 90.0° | 71.8° |
| H2 | C7 | C8 | H4 | 28.7° | 48.4° |
| H5 | C17 | C16 | H15 | 176.5° | 56.7° |
| H5 | C17 | C16 | H16 | 57.4° | 177.0° |
| H5 | C17 | C25 | H19 | 168.3° | 178.4° |
| H5 | C17 | C25 | H20 | 71.2° | 58.5° |
| H6 | C20 | C19 | H17 | 0.4° | 0.0° |
| H7 | C24 | C23 | H18 | 0.3° | 0.4° |
| H9 | C1 | H10 | H11 | 119.9° | 120.0° |
| H9 | C1 | C2 | H12 | 60.5° | 60.0° |
| H9 | C1 | C2 | H13 | 60.5° | 60.0° |
| H10 | C1 | C2 | H12 | 59.5° | 60.0° |
| H10 | C1 | C2 | H13 | 179.5° | 180.0° |
| H11 | C1 | C2 | H12 | 179.5° | 179.9° |
| H11 | C1 | C2 | H13 | 59.5° | 60.0° |
