A1D8P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | sing | 1.36Å | 1.36Å | |
| C26 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.35Å | 1.39Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| O3 | C2 | sing | 1.34Å | 1.37Å | |
| C24 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.45Å | |
| C2 | C6 | sing | 1.47Å | 1.48Å | |
| C2 | O1 | doub | 1.22Å | 1.20Å | |
| C6 | C7 | doub | 1.36Å | 1.34Å | |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| C19 | C18 | sing | 1.55Å | 1.52Å | |
| C23 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O17 | sing | 1.43Å | 1.46Å | |
| C18 | C22 | sing | 1.54Å | 1.54Å | |
| C16 | O17 | sing | 1.36Å | 1.37Å | |
| C16 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.38Å | |
| O12 | C13 | sing | 1.43Å | 1.37Å | |
| F14 | C13 | sing | 1.40Å | 1.35Å | |
| C13 | F15 | sing | 1.40Å | 1.35Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| O27 | H17 | sing | 0.97Å | 0.95Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | C28 | 118.4° | 119.8° |
| O27 | C26 | C25 | 121.2° | 119.7° |
| C26 | O27 | H17 | 109.5° | 114.0° |
| C28 | C26 | C25 | 120.5° | 120.5° |
| C26 | C28 | C4 | 118.1° | 120.1° |
| C26 | C28 | H18 | 121.0° | 119.9° |
| C26 | C25 | C24 | 120.1° | 119.9° |
| C26 | C25 | H16 | 119.9° | 120.0° |
| C28 | C4 | O3 | 125.3° | 131.2° |
| C28 | C4 | C5 | 123.0° | 119.0° |
| C4 | C28 | H18 | 120.9° | 120.0° |
| C25 | C24 | C5 | 120.3° | 119.8° |
| C25 | C24 | H15 | 119.9° | 120.1° |
| C24 | C25 | H16 | 119.9° | 120.0° |
| O3 | C4 | C5 | 111.6° | 109.7° |
| C4 | O3 | C2 | 108.0° | 112.1° |
| C4 | C5 | C24 | 118.0° | 120.6° |
| C4 | C5 | C6 | 106.6° | 106.2° |
| O3 | C2 | C6 | 108.7° | 107.7° |
| O3 | C2 | O1 | 120.6° | 126.2° |
| C24 | C5 | C6 | 135.3° | 133.2° |
| C5 | C24 | H15 | 119.9° | 120.1° |
| C5 | C6 | C2 | 105.0° | 104.3° |
| C5 | C6 | C7 | 119.3° | 127.8° |
| C6 | C2 | O1 | 130.8° | 126.1° |
| C2 | C6 | C7 | 135.6° | 127.9° |
| C6 | C7 | C8 | 131.9° | 120.0° |
| C6 | C7 | H1 | 114.0° | 120.0° |
| C7 | C8 | C23 | 123.1° | 120.1° |
| C7 | C8 | C9 | 118.0° | 120.1° |
| C8 | C7 | H1 | 114.1° | 120.0° |
| C23 | C8 | C9 | 118.7° | 119.8° |
| C8 | C23 | C16 | 120.6° | 119.9° |
| C8 | C23 | H14 | 119.7° | 120.1° |
| C8 | C9 | C10 | 121.4° | 119.9° |
| C8 | C9 | H2 | 119.3° | 120.0° |
| C20 | C19 | C18 | 103.8° | 102.8° |
| C19 | C20 | C21 | 106.5° | 104.2° |
| C20 | C19 | H6 | 110.9° | 110.8° |
| C20 | C19 | H7 | 110.8° | 110.7° |
| C19 | C20 | H8 | 110.2° | 110.5° |
| C19 | C20 | H9 | 110.2° | 110.5° |
| C19 | C18 | O17 | 111.4° | 110.5° |
| C19 | C18 | C22 | 105.4° | 104.2° |
| C19 | C18 | H5 | 110.8° | 110.6° |
| C18 | C19 | H6 | 110.9° | 110.8° |
| C18 | C19 | H7 | 110.9° | 110.8° |
| C23 | C16 | O17 | 123.8° | 120.0° |
| C23 | C16 | C11 | 119.9° | 120.0° |
| C16 | C23 | H14 | 119.7° | 120.1° |
| C20 | C21 | C22 | 107.3° | 106.6° |
| C21 | C20 | H8 | 110.2° | 110.5° |
| C21 | C20 | H9 | 110.2° | 110.5° |
| C20 | C21 | H10 | 110.0° | 110.1° |
| C20 | C21 | H11 | 110.0° | 110.0° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C10 | C9 | H2 | 119.3° | 120.0° |
| C9 | C10 | H3 | 120.2° | 119.9° |
| O17 | C18 | C22 | 106.4° | 110.5° |
| C18 | O17 | C16 | 118.6° | 116.9° |
| O17 | C18 | H5 | 111.8° | 110.5° |
| C18 | C22 | C21 | 105.5° | 106.6° |
| C22 | C18 | H5 | 110.6° | 110.5° |
| C18 | C22 | H12 | 110.4° | 110.0° |
| C18 | C22 | H13 | 110.4° | 110.0° |
| O17 | C16 | C11 | 116.2° | 119.9° |
| C16 | C11 | C10 | 119.7° | 120.2° |
| C16 | C11 | O12 | 116.6° | 119.9° |
| C22 | C21 | H10 | 110.0° | 110.0° |
| C22 | C21 | H11 | 110.0° | 110.0° |
| C21 | C22 | H12 | 110.5° | 110.0° |
| C21 | C22 | H13 | 110.5° | 110.1° |
| C10 | C11 | O12 | 123.6° | 119.9° |
| C11 | C10 | H3 | 120.2° | 119.9° |
| C11 | O12 | C13 | 120.9° | 117.0° |
| O12 | C13 | F14 | 110.9° | 109.5° |
| O12 | C13 | F15 | 112.4° | 109.5° |
| O12 | C13 | H4 | 107.9° | 109.5° |
| F14 | C13 | F15 | 109.4° | 109.5° |
| F14 | C13 | H4 | 108.1° | 109.4° |
| F15 | C13 | H4 | 108.1° | 109.4° |
| H6 | C19 | H7 | 109.4° | 110.8° |
| H8 | C20 | H9 | 109.4° | 110.5° |
| H10 | C21 | H11 | 109.5° | 110.0° |
| H12 | C22 | H13 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | C28 | C25 | 179.8° | 179.5° |
| O27 | C26 | C28 | C4 | 179.9° | 180.0° |
| O27 | C26 | C25 | C24 | 179.7° | 179.9° |
| O27 | C26 | C25 | H16 | 0.3° | 0.1° |
| O27 | C26 | C28 | H18 | 0.0° | 0.6° |
| C26 | C28 | C4 | H18 | 180.0° | 179.4° |
| C28 | C26 | C25 | C24 | 0.1° | 0.4° |
| C26 | C28 | C4 | O3 | 176.8° | 179.8° |
| C26 | C28 | C4 | C5 | 0.5° | 0.2° |
| C28 | C26 | C25 | H16 | 179.9° | 179.6° |
| C28 | C26 | O27 | H17 | 180.0° | 90.0° |
| C25 | C26 | C28 | C4 | 0.2° | 0.5° |
| C26 | C25 | C24 | H16 | 180.0° | 179.9° |
| C26 | C25 | C24 | C5 | 0.0° | 0.0° |
| C26 | C25 | C24 | H15 | 179.9° | 179.9° |
| C25 | C26 | O27 | H17 | 0.2° | 90.5° |
| C25 | C26 | C28 | H18 | 179.8° | 180.0° |
| C28 | C4 | O3 | C5 | 177.5° | 179.9° |
| C28 | C4 | O3 | C2 | 177.3° | 180.0° |
| C28 | C4 | C5 | C24 | 0.6° | 0.2° |
| C28 | C4 | C5 | C6 | 177.4° | 180.0° |
| C25 | C24 | C5 | C4 | 0.3° | 0.3° |
| C25 | C24 | C5 | H15 | 180.0° | 180.0° |
| C25 | C24 | C5 | C6 | 176.0° | 180.0° |
| O3 | C4 | C5 | C24 | 177.0° | 179.8° |
| O3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | O3 | C2 | C6 | 0.2° | 0.0° |
| C4 | O3 | C2 | O1 | 178.4° | 180.0° |
| O3 | C4 | C28 | H18 | 3.2° | 0.4° |
| C5 | C4 | O3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C24 | C6 | 175.7° | 179.7° |
| C4 | C5 | C6 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 176.9° | 180.0° |
| C4 | C5 | C24 | H15 | 179.7° | 179.7° |
| C5 | C4 | C28 | H18 | 179.5° | 179.7° |
| O3 | C2 | C6 | C5 | 0.1° | 0.0° |
| O3 | C2 | C6 | O1 | 178.4° | 180.0° |
| O3 | C2 | C6 | C7 | 176.0° | 180.0° |
| C24 | C5 | C6 | C2 | 176.1° | 179.7° |
| C24 | C5 | C6 | C7 | 7.1° | 0.2° |
| C5 | C24 | C25 | H16 | 180.0° | 180.0° |
| C5 | C6 | C2 | C7 | 176.0° | 179.9° |
| C5 | C6 | C2 | O1 | 178.3° | 180.0° |
| C5 | C6 | C7 | C8 | 172.9° | 171.0° |
| C5 | C6 | C7 | H1 | 7.1° | 9.0° |
| C6 | C5 | C24 | H15 | 4.0° | 0.1° |
| C2 | C6 | C7 | C8 | 11.5° | 9.0° |
| C2 | C6 | C7 | H1 | 168.5° | 171.0° |
| O1 | C2 | C6 | C7 | 5.7° | 0.1° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C23 | 5.9° | 139.6° |
| C6 | C7 | C8 | C9 | 178.4° | 40.6° |
| C7 | C8 | C23 | C9 | 175.6° | 179.8° |
| C7 | C8 | C23 | C16 | 175.3° | 179.8° |
| C7 | C8 | C9 | C10 | 175.6° | 180.0° |
| C7 | C8 | C9 | H2 | 4.4° | 0.1° |
| C7 | C8 | C23 | H14 | 4.7° | 0.1° |
| C8 | C23 | C16 | H14 | 180.0° | 179.9° |
| C23 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C23 | C16 | O17 | 177.3° | 179.8° |
| C8 | C23 | C16 | C11 | 0.1° | 0.4° |
| C23 | C8 | C7 | H1 | 174.1° | 40.4° |
| C23 | C8 | C9 | H2 | 179.8° | 179.7° |
| C9 | C8 | C23 | C16 | 0.3° | 0.4° |
| C8 | C9 | C10 | H2 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | H1 | 1.6° | 139.4° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| C9 | C8 | C23 | H14 | 179.7° | 179.7° |
| C20 | C19 | C18 | H6 | 119.1° | 118.4° |
| C20 | C19 | C18 | H7 | 119.1° | 118.3° |
| C19 | C20 | C21 | H8 | 119.5° | 118.7° |
| C19 | C20 | C21 | H9 | 119.6° | 118.7° |
| C20 | C19 | C18 | O17 | 80.7° | 156.6° |
| C20 | C19 | C18 | C22 | 34.3° | 37.9° |
| C19 | C20 | C21 | C22 | 14.8° | 23.6° |
| C20 | C19 | C18 | H5 | 154.1° | 80.8° |
| C20 | C19 | H6 | H7 | 122.6° | 123.3° |
| C19 | C20 | H8 | H9 | 121.4° | 122.6° |
| C19 | C20 | C21 | H10 | 104.9° | 142.9° |
| C19 | C20 | C21 | H11 | 134.5° | 95.7° |
| C18 | C19 | C20 | C21 | 30.3° | 37.9° |
| C19 | C18 | O17 | C22 | 114.4° | 114.7° |
| C19 | C18 | O17 | H5 | 124.7° | 122.7° |
| C19 | C18 | C22 | H5 | 119.9° | 118.8° |
| C19 | C18 | O17 | C16 | 84.6° | 91.8° |
| C19 | C18 | C22 | C21 | 25.3° | 23.6° |
| C18 | C19 | H6 | H7 | 122.6° | 123.3° |
| C18 | C19 | C20 | H8 | 149.8° | 80.7° |
| C18 | C19 | C20 | H9 | 89.3° | 156.6° |
| C19 | C18 | C22 | H12 | 144.7° | 95.7° |
| C19 | C18 | C22 | H13 | 94.1° | 142.9° |
| C23 | C16 | O17 | C18 | 22.2° | 5.8° |
| C23 | C16 | O17 | C11 | 177.5° | 179.8° |
| C23 | C16 | C11 | C10 | 0.1° | 0.2° |
| C23 | C16 | C11 | O12 | 177.2° | 179.8° |
| C20 | C21 | C22 | C18 | 6.5° | 0.0° |
| C20 | C21 | C22 | H10 | 119.7° | 119.3° |
| C20 | C21 | C22 | H11 | 119.6° | 119.3° |
| C21 | C20 | C19 | H6 | 149.4° | 156.3° |
| C21 | C20 | C19 | H7 | 88.8° | 80.4° |
| C21 | C20 | H8 | H9 | 121.4° | 122.6° |
| C20 | C21 | H10 | H11 | 121.0° | 121.4° |
| C20 | C21 | C22 | H12 | 125.8° | 119.2° |
| C20 | C21 | C22 | H13 | 112.9° | 119.3° |
| C9 | C10 | C11 | C16 | 0.1° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | O12 | 176.9° | 180.0° |
| O17 | C18 | C22 | H5 | 121.7° | 122.6° |
| C18 | O17 | C16 | C11 | 160.3° | 174.0° |
| O17 | C18 | C22 | C21 | 93.1° | 142.3° |
| O17 | C18 | C19 | H6 | 38.4° | 85.1° |
| O17 | C18 | C19 | H7 | 160.2° | 38.3° |
| O17 | C18 | C22 | H12 | 26.2° | 23.0° |
| O17 | C18 | C22 | H13 | 147.5° | 98.4° |
| C22 | C18 | O17 | C16 | 161.0° | 153.5° |
| C18 | C22 | C21 | H12 | 119.4° | 119.3° |
| C18 | C22 | C21 | H13 | 119.3° | 119.3° |
| C22 | C18 | C19 | H6 | 153.4° | 156.3° |
| C22 | C18 | C19 | H7 | 84.8° | 80.4° |
| C18 | C22 | C21 | H10 | 126.2° | 119.3° |
| C18 | C22 | C21 | H11 | 113.2° | 119.3° |
| C18 | C22 | H12 | H13 | 121.8° | 121.4° |
| O17 | C16 | C11 | C10 | 177.7° | 180.0° |
| O17 | C16 | C11 | O12 | 0.5° | 0.0° |
| C16 | O17 | C18 | H5 | 40.1° | 30.9° |
| O17 | C16 | C23 | H14 | 2.7° | 0.1° |
| C16 | C11 | C10 | O12 | 177.0° | 180.0° |
| C16 | C11 | O12 | C13 | 173.6° | 180.0° |
| C16 | C11 | C10 | H3 | 179.9° | 180.0° |
| C11 | C16 | C23 | H14 | 179.9° | 179.7° |
| C21 | C22 | C18 | H5 | 145.2° | 95.2° |
| C22 | C21 | C20 | H8 | 134.4° | 95.1° |
| C22 | C21 | C20 | H9 | 104.7° | 142.3° |
| C22 | C21 | H10 | H11 | 121.0° | 121.4° |
| C21 | C22 | H12 | H13 | 121.9° | 121.4° |
| C10 | C11 | O12 | C13 | 9.3° | 0.0° |
| C11 | C10 | C9 | H2 | 180.0° | 180.0° |
| C11 | O12 | C13 | F14 | 67.3° | 60.0° |
| C11 | O12 | C13 | F15 | 55.5° | 60.0° |
| O12 | C11 | C10 | H3 | 3.1° | 0.0° |
| C11 | O12 | C13 | H4 | 174.5° | 180.0° |
| O12 | C13 | F14 | F15 | 124.5° | 120.0° |
| O12 | C13 | F14 | H4 | 118.1° | 120.0° |
| O12 | C13 | F15 | H4 | 118.9° | 120.0° |
| F14 | C13 | F15 | H4 | 117.5° | 119.9° |
| H2 | C9 | C10 | H3 | 0.0° | 0.0° |
| H5 | C18 | C19 | H6 | 86.8° | 37.5° |
| H5 | C18 | C19 | H7 | 35.0° | 160.9° |
| H5 | C18 | C22 | H12 | 95.5° | 145.5° |
| H5 | C18 | C22 | H13 | 25.8° | 24.1° |
| H6 | C19 | C20 | H8 | 91.1° | 37.6° |
| H6 | C19 | C20 | H9 | 29.8° | 85.0° |
| H7 | C19 | C20 | H8 | 30.7° | 160.9° |
| H7 | C19 | C20 | H9 | 151.6° | 38.3° |
| H8 | C20 | C21 | H10 | 14.7° | 24.2° |
| H8 | C20 | C21 | H11 | 106.0° | 145.6° |
| H9 | C20 | C21 | H10 | 135.6° | 98.4° |
| H9 | C20 | C21 | H11 | 15.0° | 23.0° |
| H10 | C21 | C22 | H12 | 114.5° | 121.4° |
| H10 | C21 | C22 | H13 | 6.8° | 0.0° |
| H11 | C21 | C22 | H12 | 6.2° | 0.0° |
| H11 | C21 | C22 | H13 | 127.5° | 121.4° |
| H15 | C24 | C25 | H16 | 0.0° | 0.0° |
