8D5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C20 | sing | 1.40Å | 1.32Å | |
| F2 | C20 | sing | 1.40Å | 1.33Å | |
| F1 | C20 | sing | 1.40Å | 1.32Å | |
| C20 | O4 | sing | 1.43Å | 1.31Å | |
| O4 | C19 | sing | 1.36Å | 1.42Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.46Å | |
| O3 | C13 | sing | 1.34Å | 1.37Å | Aromatic |
| O3 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| C13 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | C12 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.36Å | 1.35Å | Aromatic |
| N2 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C4 | C1 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C20 | F2 | 106.2° | 109.5° |
| F3 | C20 | F1 | 107.9° | 109.5° |
| F3 | C20 | O4 | 112.1° | 109.5° |
| F2 | C20 | F1 | 109.5° | 109.5° |
| F2 | C20 | O4 | 109.8° | 109.5° |
| F1 | C20 | O4 | 111.2° | 109.5° |
| C20 | O4 | C19 | 118.1° | 117.0° |
| O4 | C19 | C18 | 116.6° | 119.9° |
| O4 | C19 | C21 | 123.1° | 119.9° |
| C18 | C19 | C21 | 120.3° | 120.1° |
| C19 | C18 | C17 | 120.1° | 120.2° |
| C19 | C18 | H3 | 120.0° | 119.9° |
| C19 | C21 | C15 | 119.3° | 119.7° |
| C19 | C21 | H4 | 120.3° | 120.1° |
| C18 | C17 | C16 | 120.4° | 120.2° |
| C18 | C17 | H2 | 119.8° | 119.9° |
| C17 | C18 | H3 | 120.0° | 119.9° |
| C21 | C15 | C16 | 120.1° | 119.8° |
| C21 | C15 | C13 | 120.3° | 120.1° |
| C15 | C21 | H4 | 120.3° | 120.1° |
| O2 | C5 | C6 | 118.2° | 120.0° |
| O2 | C5 | N1 | 121.1° | 120.0° |
| C8 | C7 | C6 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H15 | 119.9° | 120.1° |
| C7 | C8 | H16 | 119.9° | 120.0° |
| C7 | C6 | C5 | 119.6° | 120.0° |
| C7 | C6 | C11 | 119.0° | 120.0° |
| C6 | C7 | H15 | 119.8° | 120.0° |
| C8 | C9 | C12 | 121.9° | 120.1° |
| C8 | C9 | C10 | 119.2° | 120.0° |
| C9 | C8 | H16 | 119.9° | 120.0° |
| C17 | C16 | C15 | 119.8° | 119.9° |
| C17 | C16 | H1 | 120.1° | 120.1° |
| C16 | C17 | H2 | 119.8° | 119.9° |
| C16 | C15 | C13 | 119.6° | 120.1° |
| C15 | C16 | H1 | 120.1° | 120.0° |
| C15 | C13 | O3 | 119.5° | 125.6° |
| C15 | C13 | N2 | 127.0° | 125.6° |
| C13 | O3 | C12 | 104.4° | 107.6° |
| O3 | C13 | N2 | 113.4° | 108.8° |
| O3 | C12 | C9 | 118.2° | 126.5° |
| O3 | C12 | C14 | 107.6° | 107.0° |
| C13 | N2 | C14 | 105.0° | 108.9° |
| C6 | C5 | N1 | 120.1° | 120.0° |
| C5 | C6 | C11 | 120.9° | 120.0° |
| C5 | N1 | C4 | 122.8° | 125.6° |
| C5 | N1 | C3 | 127.0° | 125.7° |
| C12 | C9 | C10 | 118.7° | 120.0° |
| C9 | C12 | C14 | 134.2° | 126.6° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H6 | 119.7° | 120.0° |
| C6 | C11 | C10 | 120.4° | 120.0° |
| C6 | C11 | H7 | 119.8° | 120.0° |
| C12 | C14 | N2 | 109.6° | 107.7° |
| C12 | C14 | H8 | 125.2° | 126.1° |
| N2 | C14 | H8 | 125.2° | 126.2° |
| C11 | C10 | H6 | 119.7° | 120.0° |
| C10 | C11 | H7 | 119.8° | 120.0° |
| C4 | N1 | C3 | 110.1° | 108.7° |
| N1 | C4 | C1 | 103.8° | 107.2° |
| N1 | C4 | H13 | 110.9° | 109.9° |
| N1 | C4 | H14 | 110.9° | 110.0° |
| N1 | C3 | C2 | 101.8° | 104.8° |
| N1 | C3 | H11 | 111.4° | 110.3° |
| N1 | C3 | H12 | 111.4° | 110.4° |
| C4 | C1 | C2 | 102.1° | 102.9° |
| C4 | C1 | O1 | 109.0° | 110.7° |
| C4 | C1 | H5 | 111.4° | 110.9° |
| C1 | C4 | H13 | 110.9° | 109.9° |
| C1 | C4 | H14 | 110.9° | 109.9° |
| C3 | C2 | C1 | 101.2° | 101.6° |
| C3 | C2 | H9 | 111.5° | 111.0° |
| C3 | C2 | H10 | 111.5° | 111.0° |
| C2 | C3 | H11 | 111.4° | 110.4° |
| C2 | C3 | H12 | 111.4° | 110.4° |
| C2 | C1 | O1 | 109.1° | 110.8° |
| C2 | C1 | H5 | 111.6° | 110.7° |
| C1 | C2 | H9 | 111.5° | 111.1° |
| C1 | C2 | H10 | 111.5° | 111.0° |
| O1 | C1 | H5 | 113.1° | 110.6° |
| C1 | O1 | H17 | 109.5° | 114.1° |
| H9 | C2 | H10 | 109.4° | 110.8° |
| H11 | C3 | H12 | 109.4° | 110.3° |
| H13 | C4 | H14 | 109.4° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C20 | F2 | F1 | 116.3° | 120.0° |
| F3 | C20 | F2 | O4 | 121.4° | 120.0° |
| F3 | C20 | F1 | O4 | 123.4° | 120.0° |
| F3 | C20 | O4 | C19 | 174.5° | 180.0° |
| F2 | C20 | F1 | O4 | 121.5° | 120.0° |
| F2 | C20 | O4 | C19 | 67.8° | 60.0° |
| F1 | C20 | O4 | C19 | 53.6° | 60.0° |
| C20 | O4 | C19 | C18 | 103.6° | 0.0° |
| C20 | O4 | C19 | C21 | 79.7° | 179.7° |
| O4 | C19 | C18 | C21 | 176.7° | 179.7° |
| O4 | C19 | C18 | C17 | 178.9° | 180.0° |
| O4 | C19 | C21 | C15 | 179.0° | 179.7° |
| O4 | C19 | C18 | H3 | 1.1° | 0.0° |
| O4 | C19 | C21 | H4 | 1.1° | 0.3° |
| C19 | C18 | C17 | H3 | 180.0° | 180.0° |
| C18 | C19 | C21 | C15 | 2.5° | 0.6° |
| C19 | C18 | C17 | C16 | 1.2° | 0.1° |
| C19 | C18 | C17 | H2 | 178.8° | 180.0° |
| C18 | C19 | C21 | H4 | 177.6° | 180.0° |
| C21 | C19 | C18 | C17 | 2.2° | 0.3° |
| C19 | C21 | C15 | H4 | 180.0° | 179.4° |
| C19 | C21 | C15 | C16 | 1.8° | 0.6° |
| C19 | C21 | C15 | C13 | 179.2° | 179.7° |
| C21 | C19 | C18 | H3 | 177.8° | 179.7° |
| C18 | C17 | C16 | H2 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.6° | 0.1° |
| C18 | C17 | C16 | H1 | 179.4° | 180.0° |
| C21 | C15 | C16 | C17 | 0.9° | 0.3° |
| C21 | C15 | C16 | C13 | 177.4° | 179.7° |
| C21 | C15 | C13 | O3 | 1.0° | 179.5° |
| C21 | C15 | C13 | N2 | 178.6° | 0.3° |
| C21 | C15 | C16 | H1 | 179.1° | 179.7° |
| O2 | C5 | C6 | C7 | 33.2° | 155.3° |
| O2 | C5 | C6 | N1 | 171.8° | 179.9° |
| O2 | C5 | C6 | C11 | 139.5° | 24.7° |
| O2 | C5 | N1 | C4 | 7.3° | 5.7° |
| O2 | C5 | N1 | C3 | 169.9° | 174.2° |
| C8 | C7 | C6 | H15 | 180.0° | 179.7° |
| C7 | C8 | C9 | H16 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| C7 | C8 | C9 | C12 | 177.9° | 179.9° |
| C7 | C8 | C9 | C10 | 2.5° | 0.6° |
| C8 | C7 | C6 | C11 | 6.4° | 0.0° |
| C6 | C7 | C8 | C9 | 5.0° | 0.3° |
| C7 | C6 | C5 | C11 | 172.7° | 180.0° |
| C7 | C6 | C5 | N1 | 138.6° | 24.6° |
| C7 | C6 | C11 | C10 | 5.4° | 0.0° |
| C7 | C6 | C11 | H7 | 174.6° | 180.0° |
| C6 | C7 | C8 | H16 | 175.0° | 180.0° |
| C8 | C9 | C12 | O3 | 19.3° | 0.4° |
| C8 | C9 | C12 | C10 | 175.4° | 179.4° |
| C8 | C9 | C12 | C14 | 161.2° | 180.0° |
| C8 | C9 | C10 | C11 | 1.5° | 0.6° |
| C8 | C9 | C10 | H6 | 178.5° | 179.7° |
| C9 | C8 | C7 | H15 | 174.9° | 180.0° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C17 | C16 | C15 | C13 | 178.3° | 180.0° |
| C16 | C17 | C18 | H3 | 178.8° | 180.0° |
| C16 | C15 | C13 | O3 | 176.5° | 0.2° |
| C16 | C15 | C13 | N2 | 1.2° | 180.0° |
| C15 | C16 | C17 | H2 | 179.4° | 180.0° |
| C16 | C15 | C21 | H4 | 178.2° | 180.0° |
| C15 | C13 | O3 | N2 | 178.0° | 179.8° |
| C15 | C13 | O3 | C12 | 177.7° | 179.9° |
| C15 | C13 | N2 | C14 | 177.8° | 180.0° |
| C13 | C15 | C16 | H1 | 1.7° | 0.0° |
| C13 | C15 | C21 | H4 | 0.8° | 0.3° |
| C13 | O3 | C12 | C9 | 179.1° | 179.9° |
| C13 | O3 | C12 | C14 | 0.5° | 0.4° |
| O3 | C13 | N2 | C14 | 0.1° | 0.2° |
| C12 | O3 | C13 | N2 | 0.2° | 0.3° |
| O3 | C12 | C9 | C14 | 179.5° | 179.6° |
| O3 | C12 | C9 | C10 | 156.1° | 179.7° |
| O3 | C12 | C14 | N2 | 0.5° | 0.3° |
| O3 | C12 | C14 | H8 | 179.5° | 179.8° |
| C13 | N2 | C14 | C12 | 0.4° | 0.0° |
| C13 | N2 | C14 | H8 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 178.1° | 180.0° |
| C6 | C5 | N1 | C4 | 178.9° | 174.3° |
| C6 | C5 | N1 | C3 | 1.7° | 5.9° |
| C5 | C6 | C11 | H7 | 1.8° | 0.1° |
| C5 | C6 | C7 | H15 | 0.7° | 0.3° |
| N1 | C5 | C6 | C11 | 48.7° | 155.4° |
| C5 | N1 | C4 | C3 | 177.6° | 179.9° |
| C5 | N1 | C4 | C1 | 178.4° | 178.9° |
| C5 | N1 | C3 | C2 | 153.8° | 155.8° |
| C5 | N1 | C3 | H11 | 35.0° | 36.9° |
| C5 | N1 | C3 | H12 | 87.4° | 85.3° |
| C5 | N1 | C4 | H13 | 59.2° | 61.8° |
| C5 | N1 | C4 | H14 | 62.5° | 59.4° |
| C9 | C12 | C14 | N2 | 179.0° | 179.9° |
| C12 | C9 | C10 | C11 | 177.0° | 179.9° |
| C12 | C9 | C10 | H6 | 3.0° | 0.4° |
| C9 | C12 | C14 | H8 | 1.0° | 0.1° |
| C12 | C9 | C8 | H16 | 2.1° | 0.3° |
| C9 | C10 | C11 | C6 | 3.0° | 0.3° |
| C10 | C9 | C12 | C14 | 23.4° | 0.7° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | H7 | 177.0° | 179.7° |
| C10 | C9 | C8 | H16 | 177.5° | 179.7° |
| C6 | C11 | C10 | H7 | 180.0° | 180.0° |
| C6 | C11 | C10 | H6 | 177.0° | 180.0° |
| C11 | C6 | C7 | H15 | 173.5° | 179.7° |
| C12 | C14 | N2 | H8 | 180.0° | 179.9° |
| N1 | C4 | C1 | H13 | 119.1° | 119.4° |
| N1 | C4 | C1 | H14 | 119.1° | 119.6° |
| C4 | N1 | C3 | C2 | 23.6° | 24.1° |
| N1 | C4 | C1 | C2 | 30.1° | 22.2° |
| N1 | C4 | C1 | O1 | 85.2° | 140.6° |
| N1 | C4 | C1 | H5 | 149.3° | 96.2° |
| C4 | N1 | C3 | H11 | 142.4° | 143.0° |
| C4 | N1 | C3 | H12 | 95.1° | 94.8° |
| N1 | C4 | H13 | H14 | 122.6° | 121.2° |
| C3 | N1 | C4 | C1 | 4.1° | 1.0° |
| N1 | C3 | C2 | H11 | 118.8° | 118.9° |
| N1 | C3 | C2 | H12 | 118.8° | 118.9° |
| N1 | C3 | C2 | C1 | 41.6° | 37.0° |
| N1 | C3 | C2 | H9 | 77.0° | 81.1° |
| N1 | C3 | C2 | H10 | 160.3° | 155.1° |
| N1 | C3 | H11 | H12 | 123.6° | 122.3° |
| C3 | N1 | C4 | H13 | 123.2° | 118.4° |
| C3 | N1 | C4 | H14 | 115.0° | 120.5° |
| C4 | C1 | C2 | C3 | 44.6° | 35.5° |
| C4 | C1 | C2 | O1 | 115.3° | 118.4° |
| C4 | C1 | C2 | H5 | 119.1° | 118.5° |
| C4 | C1 | O1 | H5 | 124.5° | 123.3° |
| C4 | C1 | C2 | H9 | 74.1° | 82.6° |
| C4 | C1 | C2 | H10 | 163.3° | 153.6° |
| C1 | C4 | H13 | H14 | 122.6° | 121.0° |
| C4 | C1 | O1 | H17 | 180.0° | 66.4° |
| C3 | C2 | C1 | H9 | 118.7° | 118.1° |
| C3 | C2 | C1 | H10 | 118.7° | 118.1° |
| C3 | C2 | C1 | O1 | 70.6° | 153.9° |
| C3 | C2 | C1 | H5 | 163.8° | 83.0° |
| C3 | C2 | H9 | H10 | 123.8° | 123.8° |
| C2 | C3 | H11 | H12 | 123.6° | 122.3° |
| C2 | C1 | O1 | H5 | 124.7° | 123.2° |
| C1 | C2 | H9 | H10 | 123.8° | 123.9° |
| C1 | C2 | C3 | H11 | 160.4° | 155.9° |
| C1 | C2 | C3 | H12 | 77.1° | 81.9° |
| C2 | C1 | C4 | H13 | 149.2° | 141.6° |
| C2 | C1 | C4 | H14 | 89.0° | 97.4° |
| C2 | C1 | O1 | H17 | 69.3° | 180.0° |
| O1 | C1 | C2 | H9 | 170.7° | 35.8° |
| O1 | C1 | C2 | H10 | 48.0° | 88.0° |
| O1 | C1 | C4 | H13 | 33.9° | 100.0° |
| O1 | C1 | C4 | H14 | 155.7° | 21.0° |
| H1 | C16 | C17 | H2 | 0.6° | 0.0° |
| H2 | C17 | C18 | H3 | 1.3° | 0.0° |
| H5 | C1 | C2 | H9 | 45.1° | 158.9° |
| H5 | C1 | C2 | H10 | 77.6° | 35.1° |
| H5 | C1 | C4 | H13 | 91.6° | 23.2° |
| H5 | C1 | C4 | H14 | 30.2° | 144.2° |
| H5 | C1 | O1 | H17 | 55.5° | 56.9° |
| H6 | C10 | C11 | H7 | 3.0° | 0.0° |
| H9 | C2 | C3 | H11 | 41.7° | 37.7° |
| H9 | C2 | C3 | H12 | 164.2° | 160.0° |
| H10 | C2 | C3 | H11 | 80.9° | 86.0° |
| H10 | C2 | C3 | H12 | 41.5° | 36.2° |
| H15 | C7 | C8 | H16 | 5.1° | 0.3° |
