A1D8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | N9 | sing | 1.34Å | 1.35Å | |
| N9 | C6 | sing | 1.39Å | 1.39Å | |
| C8 | O10 | doub | 1.22Å | 1.23Å | |
| C7 | C11 | doub | 1.36Å | 1.35Å | |
| C2 | O12 | sing | 1.36Å | 1.37Å | |
| C11 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.38Å | |
| C15 | O20 | sing | 1.36Å | 1.37Å | |
| O19 | C21 | sing | 1.43Å | 1.36Å | |
| C21 | F22 | sing | 1.40Å | 1.34Å | |
| C21 | F23 | sing | 1.40Å | 1.35Å | |
| O20 | C24 | sing | 1.43Å | 1.46Å | |
| C24 | C25 | sing | 1.54Å | 1.52Å | |
| C25 | C26 | sing | 1.54Å | 1.52Å | |
| C26 | C27 | sing | 1.55Å | 1.52Å | |
| C27 | C28 | sing | 1.55Å | 1.52Å | |
| C28 | C24 | sing | 1.54Å | 1.52Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| O12 | H6 | sing | 0.97Å | 0.95Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.8° | 120.5° |
| C2 | C1 | C6 | 118.4° | 120.1° |
| C1 | C2 | O12 | 119.4° | 119.8° |
| C2 | C1 | H1 | 120.8° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | O12 | 119.8° | 119.7° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.8° |
| C3 | C4 | H3 | 119.8° | 120.1° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.4° |
| C4 | C5 | C7 | 135.0° | 133.1° |
| C5 | C4 | H3 | 119.7° | 120.1° |
| C5 | C6 | C1 | 121.7° | 119.1° |
| C6 | C5 | C7 | 106.6° | 106.4° |
| C5 | C6 | N9 | 109.6° | 109.2° |
| C1 | C6 | N9 | 128.7° | 131.7° |
| C6 | C1 | H1 | 120.8° | 119.9° |
| C5 | C7 | C8 | 105.6° | 105.0° |
| C5 | C7 | C11 | 122.7° | 127.5° |
| C7 | C8 | N9 | 106.9° | 108.0° |
| C7 | C8 | O10 | 127.7° | 126.0° |
| C8 | C7 | C11 | 131.7° | 127.5° |
| C8 | N9 | C6 | 111.3° | 111.4° |
| N9 | C8 | O10 | 125.4° | 126.0° |
| C8 | N9 | H4 | 124.4° | 124.3° |
| C6 | N9 | H4 | 124.3° | 124.3° |
| C7 | C11 | C13 | 133.1° | 120.0° |
| C7 | C11 | H5 | 113.5° | 120.1° |
| C2 | O12 | H6 | 109.5° | 114.0° |
| C11 | C13 | C14 | 124.4° | 120.1° |
| C11 | C13 | C18 | 116.9° | 120.1° |
| C13 | C11 | H5 | 113.4° | 119.9° |
| C13 | C14 | C15 | 120.6° | 119.8° |
| C14 | C13 | C18 | 118.7° | 119.8° |
| C13 | C14 | H7 | 119.7° | 120.1° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | O20 | 124.1° | 119.9° |
| C15 | C14 | H7 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.8° | 120.3° |
| C15 | C16 | O19 | 116.0° | 119.8° |
| C16 | C15 | O20 | 116.1° | 120.1° |
| C16 | C17 | C18 | 119.7° | 120.2° |
| C17 | C16 | O19 | 124.2° | 119.9° |
| C16 | C17 | H8 | 120.1° | 119.9° |
| C17 | C18 | C13 | 121.4° | 119.9° |
| C18 | C17 | H8 | 120.1° | 119.9° |
| C17 | C18 | H9 | 119.3° | 120.0° |
| C13 | C18 | H9 | 119.3° | 120.0° |
| C16 | O19 | C21 | 121.3° | 117.0° |
| C15 | O20 | C24 | 118.6° | 117.1° |
| O19 | C21 | F22 | 112.3° | 109.5° |
| O19 | C21 | F23 | 112.0° | 109.5° |
| O19 | C21 | H10 | 106.8° | 109.5° |
| F22 | C21 | F23 | 111.2° | 109.5° |
| F22 | C21 | H10 | 107.1° | 109.5° |
| F23 | C21 | H10 | 107.1° | 109.5° |
| O20 | C24 | C25 | 112.2° | 110.0° |
| O20 | C24 | C28 | 110.1° | 110.0° |
| O20 | C24 | H11 | 109.9° | 110.0° |
| C24 | C25 | C26 | 106.1° | 106.6° |
| C25 | C24 | C28 | 106.2° | 106.6° |
| C25 | C24 | H11 | 109.1° | 110.0° |
| C24 | C25 | H12 | 110.3° | 110.0° |
| C24 | C25 | H13 | 110.3° | 110.0° |
| C25 | C26 | C27 | 107.4° | 104.2° |
| C26 | C25 | H12 | 110.3° | 110.1° |
| C26 | C25 | H13 | 110.3° | 110.1° |
| C25 | C26 | H14 | 110.0° | 110.5° |
| C25 | C26 | H15 | 110.0° | 110.5° |
| C26 | C27 | C28 | 107.5° | 102.8° |
| C27 | C26 | H14 | 110.0° | 110.5° |
| C27 | C26 | H15 | 110.0° | 110.5° |
| C26 | C27 | H16 | 109.9° | 110.8° |
| C26 | C27 | H17 | 110.0° | 110.7° |
| C27 | C28 | C24 | 105.7° | 104.2° |
| C28 | C27 | H16 | 110.0° | 110.8° |
| C28 | C27 | H17 | 109.9° | 110.7° |
| C27 | C28 | H18 | 110.4° | 110.5° |
| C27 | C28 | H19 | 110.4° | 110.5° |
| C28 | C24 | H11 | 109.1° | 110.1° |
| C24 | C28 | H18 | 110.4° | 110.5° |
| C24 | C28 | H19 | 110.4° | 110.4° |
| H12 | C25 | H13 | 109.5° | 110.1° |
| H14 | C26 | H15 | 109.5° | 110.6° |
| H16 | C27 | H17 | 109.5° | 110.8° |
| H18 | C28 | H19 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O12 | 179.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H1 | 180.0° | 179.5° |
| C2 | C1 | C6 | N9 | 179.5° | 179.5° |
| C1 | C2 | C3 | H2 | 179.9° | 179.5° |
| C1 | C2 | O12 | H6 | 180.0° | 89.4° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C2 | O12 | H6 | 1.0° | 90.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | C7 | 179.5° | 179.8° |
| C4 | C3 | C2 | O12 | 179.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C7 | C8 | 179.6° | 180.0° |
| C4 | C5 | C6 | N9 | 179.6° | 180.0° |
| C4 | C5 | C7 | C11 | 1.3° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | N9 | 179.6° | 180.0° |
| C6 | C5 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | N9 | C8 | 0.0° | 0.0° |
| C6 | C5 | C7 | C11 | 179.2° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| C5 | C6 | N9 | H4 | 179.9° | 180.0° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C1 | C6 | N9 | C8 | 179.7° | 179.9° |
| C6 | C1 | C2 | O12 | 179.0° | 179.7° |
| C1 | C6 | N9 | H4 | 0.3° | 0.0° |
| C5 | C7 | C8 | C11 | 179.1° | 179.9° |
| C5 | C7 | C8 | N9 | 0.0° | 0.1° |
| C7 | C5 | C6 | N9 | 0.0° | 0.0° |
| C5 | C7 | C8 | O10 | 179.9° | 180.0° |
| C5 | C7 | C11 | C13 | 176.3° | 171.6° |
| C7 | C5 | C4 | H3 | 0.5° | 0.0° |
| C5 | C7 | C11 | H5 | 3.8° | 8.4° |
| C7 | C8 | N9 | O10 | 179.9° | 179.9° |
| C7 | C8 | N9 | C6 | 0.0° | 0.0° |
| C8 | C7 | C11 | C13 | 4.8° | 8.6° |
| C7 | C8 | N9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C11 | H5 | 175.2° | 171.5° |
| C8 | N9 | C6 | H4 | 180.0° | 180.0° |
| N9 | C8 | C7 | C11 | 179.1° | 179.9° |
| C6 | N9 | C8 | O10 | 179.9° | 180.0° |
| N9 | C6 | C1 | H1 | 0.5° | 0.0° |
| O10 | C8 | C7 | C11 | 1.0° | 0.1° |
| O10 | C8 | N9 | H4 | 0.1° | 0.0° |
| C7 | C11 | C13 | H5 | 180.0° | 179.9° |
| C7 | C11 | C13 | C14 | 11.1° | 143.3° |
| C7 | C11 | C13 | C18 | 170.9° | 37.0° |
| O12 | C2 | C3 | H2 | 1.0° | 0.0° |
| O12 | C2 | C1 | H1 | 1.0° | 0.2° |
| C11 | C13 | C14 | C18 | 178.0° | 179.7° |
| C11 | C13 | C14 | C15 | 177.8° | 180.0° |
| C11 | C13 | C18 | C17 | 178.0° | 179.7° |
| C11 | C13 | C14 | H7 | 2.2° | 0.0° |
| C11 | C13 | C18 | H9 | 2.0° | 0.2° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C13 | C14 | C15 | O20 | 179.9° | 180.0° |
| C14 | C13 | C11 | H5 | 168.9° | 36.8° |
| C14 | C13 | C18 | H9 | 179.9° | 180.0° |
| C14 | C15 | C16 | O20 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C13 | C18 | 0.2° | 0.3° |
| C14 | C15 | C16 | O19 | 179.9° | 180.0° |
| C14 | C15 | O20 | C24 | 13.8° | 5.3° |
| C15 | C16 | C17 | O19 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.4° |
| C15 | C16 | O19 | C21 | 177.5° | 180.0° |
| C16 | C15 | O20 | C24 | 166.2° | 174.7° |
| C16 | C15 | C14 | H7 | 179.9° | 180.0° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | H8 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.1° | 0.6° |
| C17 | C16 | C15 | O20 | 180.0° | 179.9° |
| C17 | C16 | O19 | C21 | 2.4° | 0.1° |
| C16 | C17 | C18 | H9 | 179.9° | 179.9° |
| C17 | C18 | C13 | H9 | 180.0° | 179.5° |
| C18 | C17 | C16 | O19 | 179.9° | 179.7° |
| C18 | C13 | C11 | H5 | 9.1° | 142.9° |
| C18 | C13 | C14 | H7 | 179.9° | 179.7° |
| C13 | C18 | C17 | H8 | 179.9° | 179.7° |
| O19 | C16 | C15 | O20 | 0.1° | 0.0° |
| C16 | O19 | C21 | F22 | 62.1° | 60.0° |
| C16 | O19 | C21 | F23 | 63.9° | 60.0° |
| O19 | C16 | C17 | H8 | 0.1° | 0.0° |
| C16 | O19 | C21 | H10 | 179.2° | 180.0° |
| C15 | O20 | C24 | C25 | 87.2° | 155.4° |
| C15 | O20 | C24 | C28 | 154.7° | 87.5° |
| O20 | C15 | C14 | H7 | 0.1° | 0.0° |
| C15 | O20 | C24 | H11 | 34.4° | 33.9° |
| O19 | C21 | F22 | F23 | 126.4° | 120.0° |
| O19 | C21 | F22 | H10 | 116.9° | 120.0° |
| O19 | C21 | F23 | H10 | 116.8° | 120.0° |
| F22 | C21 | F23 | H10 | 116.7° | 120.0° |
| O20 | C24 | C25 | C28 | 120.4° | 119.3° |
| O20 | C24 | C25 | H11 | 122.1° | 121.4° |
| O20 | C24 | C25 | C26 | 95.2° | 119.3° |
| O20 | C24 | C28 | C27 | 95.2° | 142.9° |
| O20 | C24 | C28 | H11 | 120.8° | 121.4° |
| O20 | C24 | C25 | H12 | 145.3° | 121.4° |
| O20 | C24 | C25 | H13 | 24.2° | 0.0° |
| O20 | C24 | C28 | H18 | 145.5° | 24.2° |
| O20 | C24 | C28 | H19 | 24.2° | 98.4° |
| C24 | C25 | C26 | H12 | 119.5° | 119.2° |
| C24 | C25 | C26 | H13 | 119.5° | 119.3° |
| C24 | C25 | C26 | C27 | 14.0° | 23.6° |
| C25 | C24 | C28 | C27 | 26.6° | 23.6° |
| C25 | C24 | C28 | H11 | 117.5° | 119.3° |
| C24 | C25 | H12 | H13 | 121.5° | 121.4° |
| C24 | C25 | C26 | H14 | 133.7° | 142.3° |
| C24 | C25 | C26 | H15 | 105.7° | 95.0° |
| C25 | C24 | C28 | H18 | 92.8° | 95.1° |
| C25 | C24 | C28 | H19 | 145.9° | 142.3° |
| C25 | C26 | C27 | H14 | 119.7° | 118.7° |
| C25 | C26 | C27 | H15 | 119.7° | 118.6° |
| C25 | C26 | C27 | C28 | 2.4° | 37.9° |
| C26 | C25 | C24 | C28 | 25.2° | 0.0° |
| C26 | C25 | C24 | H11 | 142.7° | 119.3° |
| C26 | C25 | H12 | H13 | 121.6° | 121.5° |
| C25 | C26 | H14 | H15 | 120.9° | 122.6° |
| C25 | C26 | C27 | H16 | 122.1° | 80.4° |
| C25 | C26 | C27 | H17 | 117.3° | 156.2° |
| C26 | C27 | C28 | H16 | 119.7° | 118.3° |
| C26 | C27 | C28 | H17 | 119.7° | 118.3° |
| C26 | C27 | C28 | C24 | 17.8° | 38.0° |
| C27 | C26 | C25 | H12 | 105.4° | 95.7° |
| C27 | C26 | C25 | H13 | 133.5° | 142.9° |
| C27 | C26 | H14 | H15 | 121.0° | 122.6° |
| C26 | C27 | H16 | H17 | 120.9° | 123.3° |
| C26 | C27 | C28 | H18 | 101.5° | 80.7° |
| C26 | C27 | C28 | H19 | 137.3° | 156.6° |
| C27 | C28 | C24 | H18 | 119.4° | 118.7° |
| C27 | C28 | C24 | H19 | 119.4° | 118.7° |
| C27 | C28 | C24 | H11 | 144.0° | 95.7° |
| C28 | C27 | C26 | H14 | 117.3° | 156.6° |
| C28 | C27 | C26 | H15 | 122.0° | 80.7° |
| C28 | C27 | H16 | H17 | 120.9° | 123.3° |
| C27 | C28 | H18 | H19 | 121.7° | 122.7° |
| C28 | C24 | C25 | H12 | 94.3° | 119.3° |
| C28 | C24 | C25 | H13 | 144.6° | 119.3° |
| C24 | C28 | C27 | H16 | 137.5° | 80.4° |
| C24 | C28 | C27 | H17 | 101.9° | 156.3° |
| C24 | C28 | H18 | H19 | 121.8° | 122.6° |
| H3 | C4 | C3 | H2 | 0.0° | 0.3° |
| H8 | C17 | C18 | H9 | 0.1° | 0.3° |
| H11 | C24 | C25 | H12 | 23.2° | 0.0° |
| H11 | C24 | C25 | H13 | 97.8° | 121.4° |
| H11 | C24 | C28 | H18 | 24.7° | 145.6° |
| H11 | C24 | C28 | H19 | 96.6° | 23.0° |
| H12 | C25 | C26 | H14 | 14.2° | 23.0° |
| H12 | C25 | C26 | H15 | 134.9° | 145.7° |
| H13 | C25 | C26 | H14 | 106.8° | 98.4° |
| H13 | C25 | C26 | H15 | 13.8° | 24.3° |
| H14 | C26 | C27 | H16 | 2.4° | 38.3° |
| H14 | C26 | C27 | H17 | 123.0° | 85.1° |
| H15 | C26 | C27 | H16 | 118.2° | 160.9° |
| H15 | C26 | C27 | H17 | 2.4° | 37.6° |
| H16 | C27 | C28 | H18 | 18.1° | 160.9° |
| H16 | C27 | C28 | H19 | 103.1° | 38.2° |
| H17 | C27 | C28 | H18 | 138.8° | 37.6° |
| H17 | C27 | C28 | H19 | 17.5° | 85.1° |
