4O2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C20 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| O1 | C3 | doub | 1.21Å | 1.34Å | |
| C3 | O2 | sing | 1.34Å | 1.21Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C16 | N2 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.52Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | N1 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | sing | 1.52Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C15 | sing | 1.37Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.47Å | Aromatic |
| N1 | C | sing | 1.33Å | 1.35Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.42Å | 1.47Å | Aromatic |
| C4 | O3 | doub | 1.21Å | 1.29Å | |
| C4 | N | sing | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C | O | doub | 1.22Å | 1.28Å | |
| C | N | sing | 1.34Å | 1.37Å | |
| C9 | C6 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.45Å | 1.45Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C20 | C19 | 120.9° | 120.0° |
| F | C20 | C21 | 118.7° | 120.0° |
| C19 | C20 | C21 | 120.3° | 119.9° |
| C20 | C19 | C18 | 119.6° | 119.9° |
| C20 | C19 | H13 | 120.2° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C20 | C21 | H14 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C18 | C19 | H13 | 120.2° | 120.1° |
| C19 | C18 | H15 | 120.0° | 119.9° |
| C21 | C22 | C17 | 120.3° | 120.0° |
| C22 | C21 | H14 | 120.1° | 120.0° |
| C21 | C22 | H16 | 119.8° | 120.0° |
| C18 | C17 | C22 | 120.0° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.0° |
| C17 | C18 | H15 | 120.0° | 120.0° |
| C22 | C17 | C16 | 119.5° | 120.0° |
| C17 | C22 | H16 | 119.9° | 120.0° |
| C17 | C16 | N2 | 115.8° | 109.5° |
| C17 | C16 | H17 | 107.9° | 109.4° |
| C17 | C16 | H18 | 107.9° | 109.5° |
| O1 | C3 | O2 | 118.1° | 120.0° |
| O1 | C3 | C2 | 122.6° | 120.0° |
| O2 | C3 | C2 | 119.3° | 120.0° |
| C3 | O2 | H20 | 109.5° | 117.0° |
| C3 | C2 | C1 | 112.9° | 109.4° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C16 | N2 | C8 | 127.2° | 125.2° |
| C16 | N2 | C15 | 123.0° | 125.1° |
| N2 | C16 | H17 | 107.9° | 109.4° |
| N2 | C16 | H18 | 107.9° | 109.5° |
| C8 | C7 | N1 | 111.3° | 106.3° |
| C7 | C8 | N2 | 130.4° | 126.2° |
| C7 | C8 | C9 | 119.0° | 123.7° |
| C8 | C7 | H8 | 109.0° | 110.1° |
| C8 | C7 | H9 | 109.0° | 110.1° |
| C7 | N1 | C5 | 116.4° | 123.2° |
| C7 | N1 | C | 131.2° | 129.5° |
| N1 | C7 | H8 | 109.0° | 110.1° |
| N1 | C7 | H9 | 109.0° | 110.1° |
| N1 | C5 | C4 | 94.3° | 102.9° |
| N1 | C5 | C6 | 111.8° | 107.9° |
| C5 | N1 | C | 112.3° | 107.3° |
| N1 | C5 | H5 | 113.7° | 111.8° |
| C4 | C5 | C6 | 109.5° | 109.6° |
| C5 | C4 | O3 | 119.4° | 127.1° |
| C5 | C4 | N | 120.3° | 105.8° |
| C4 | C5 | H5 | 113.7° | 111.7° |
| C5 | C6 | C9 | 107.2° | 109.4° |
| C6 | C5 | H5 | 112.6° | 112.5° |
| C5 | C6 | H6 | 110.0° | 109.5° |
| C5 | C6 | H7 | 110.0° | 109.5° |
| C8 | N2 | C15 | 109.6° | 109.7° |
| N2 | C8 | C9 | 110.6° | 110.1° |
| N2 | C15 | C14 | 133.6° | 132.2° |
| N2 | C15 | C10 | 109.6° | 107.3° |
| C8 | C9 | C6 | 125.1° | 125.8° |
| C8 | C9 | C10 | 103.9° | 106.8° |
| N1 | C | O | 124.1° | 123.9° |
| N1 | C | N | 112.9° | 112.2° |
| C14 | C15 | C10 | 116.8° | 120.5° |
| C15 | C14 | C13 | 120.5° | 116.9° |
| C15 | C14 | H12 | 119.8° | 121.5° |
| C15 | C10 | C9 | 106.4° | 106.1° |
| C15 | C10 | C11 | 121.8° | 121.4° |
| O3 | C4 | N | 120.1° | 127.1° |
| C4 | N | C | 100.0° | 111.7° |
| C4 | N | C1 | 130.4° | 124.1° |
| C2 | C1 | N | 111.1° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.4° |
| O | C | N | 123.1° | 123.9° |
| C | N | C1 | 129.6° | 124.2° |
| C6 | C9 | C10 | 131.0° | 127.4° |
| C9 | C6 | H6 | 110.1° | 109.5° |
| C9 | C6 | H7 | 110.0° | 109.5° |
| C9 | C10 | C11 | 131.8° | 132.5° |
| C14 | C13 | C12 | 121.0° | 122.2° |
| C14 | C13 | H11 | 119.5° | 118.9° |
| C13 | C14 | H12 | 119.8° | 121.5° |
| N | C1 | H1 | 109.1° | 109.5° |
| N | C1 | H2 | 109.0° | 109.5° |
| C10 | C11 | C12 | 118.4° | 116.8° |
| C10 | C11 | H10 | 120.8° | 121.6° |
| C13 | C12 | C11 | 121.4° | 122.1° |
| C12 | C13 | H11 | 119.5° | 118.9° |
| C13 | C12 | H19 | 119.3° | 118.9° |
| C12 | C11 | H10 | 120.8° | 121.6° |
| C11 | C12 | H19 | 119.3° | 119.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 110.1° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C20 | C19 | C21 | 178.2° | 179.7° |
| F | C20 | C19 | C18 | 178.8° | 180.0° |
| F | C20 | C21 | C22 | 178.7° | 180.0° |
| F | C20 | C19 | H13 | 1.2° | 0.0° |
| F | C20 | C21 | H14 | 1.3° | 0.1° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.3° |
| C20 | C19 | C18 | C17 | 0.9° | 0.1° |
| C19 | C20 | C21 | H14 | 179.5° | 179.7° |
| C20 | C19 | C18 | H15 | 179.1° | 179.9° |
| C21 | C20 | C19 | C18 | 0.7° | 0.3° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 1.2° | 0.0° |
| C21 | C20 | C19 | H13 | 179.4° | 179.7° |
| C20 | C21 | C22 | H16 | 178.7° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 2.6° | 0.2° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C21 | C22 | C17 | C18 | 2.8° | 0.3° |
| C21 | C22 | C17 | H16 | 180.0° | 180.0° |
| C21 | C22 | C17 | C16 | 179.6° | 180.0° |
| C18 | C17 | C22 | C16 | 177.6° | 179.7° |
| C18 | C17 | C16 | N2 | 100.6° | 90.0° |
| C17 | C18 | C19 | H13 | 179.1° | 180.0° |
| C18 | C17 | C22 | H16 | 177.1° | 179.8° |
| C18 | C17 | C16 | H17 | 138.5° | 150.1° |
| C18 | C17 | C16 | H18 | 20.3° | 30.0° |
| C22 | C17 | C16 | N2 | 81.8° | 90.2° |
| C17 | C22 | C21 | H14 | 178.8° | 180.0° |
| C22 | C17 | C18 | H15 | 177.3° | 179.8° |
| C22 | C17 | C16 | H17 | 39.1° | 29.7° |
| C22 | C17 | C16 | H18 | 157.2° | 149.7° |
| C17 | C16 | N2 | H17 | 120.9° | 119.9° |
| C17 | C16 | N2 | H18 | 120.9° | 120.1° |
| C17 | C16 | N2 | C8 | 94.0° | 90.0° |
| C17 | C16 | N2 | C15 | 91.5° | 90.0° |
| C16 | C17 | C18 | H15 | 0.2° | 0.0° |
| C16 | C17 | C22 | H16 | 0.4° | 0.0° |
| C17 | C16 | H17 | H18 | 117.1° | 120.1° |
| O1 | C3 | O2 | C2 | 179.2° | 179.9° |
| O1 | C3 | C2 | C1 | 169.8° | 0.1° |
| O1 | C3 | C2 | H3 | 69.7° | 120.0° |
| O1 | C3 | C2 | H4 | 49.3° | 120.0° |
| O1 | C3 | O2 | H20 | 0.0° | 0.1° |
| O2 | C3 | C2 | C1 | 11.0° | 180.0° |
| O2 | C3 | C2 | H3 | 109.5° | 59.9° |
| O2 | C3 | C2 | H4 | 131.5° | 60.1° |
| C3 | C2 | C1 | H3 | 120.5° | 120.1° |
| C3 | C2 | C1 | H4 | 120.5° | 119.9° |
| C3 | C2 | C1 | N | 93.3° | 180.0° |
| C3 | C2 | C1 | H1 | 27.0° | 60.0° |
| C3 | C2 | C1 | H2 | 146.5° | 59.9° |
| C3 | C2 | H3 | H4 | 118.4° | 120.0° |
| C2 | C3 | O2 | H20 | 179.2° | 180.0° |
| C16 | N2 | C8 | C7 | 4.5° | 0.3° |
| C16 | N2 | C8 | C15 | 175.1° | 179.9° |
| C16 | N2 | C8 | C9 | 176.4° | 179.7° |
| C16 | N2 | C15 | C14 | 4.0° | 0.1° |
| C16 | N2 | C15 | C10 | 176.9° | 179.9° |
| N2 | C16 | H17 | H18 | 117.1° | 120.0° |
| C8 | C7 | N1 | H8 | 120.2° | 119.2° |
| C8 | C7 | N1 | H9 | 120.3° | 119.2° |
| C8 | C7 | N1 | C5 | 42.5° | 39.7° |
| C7 | C8 | N2 | C9 | 179.1° | 179.9° |
| C7 | C8 | N2 | C15 | 179.6° | 179.7° |
| C8 | C7 | N1 | C | 140.8° | 139.1° |
| C7 | C8 | C9 | C6 | 0.5° | 0.4° |
| C7 | C8 | C9 | C10 | 179.6° | 179.7° |
| C8 | C7 | H8 | H9 | 119.2° | 121.6° |
| C7 | N1 | C5 | C | 177.4° | 179.0° |
| C7 | N1 | C5 | C4 | 179.0° | 176.0° |
| C7 | N1 | C5 | C6 | 66.0° | 60.1° |
| N1 | C7 | C8 | N2 | 171.6° | 172.5° |
| N1 | C7 | C8 | C9 | 9.4° | 7.5° |
| C7 | N1 | C | O | 0.8° | 3.9° |
| C7 | N1 | C | N | 179.2° | 175.9° |
| C7 | N1 | C5 | H5 | 62.7° | 64.1° |
| N1 | C7 | H8 | H9 | 119.2° | 121.5° |
| N1 | C5 | C4 | C6 | 114.9° | 114.7° |
| N1 | C5 | C4 | H5 | 118.3° | 120.0° |
| N1 | C5 | C6 | H5 | 129.4° | 123.8° |
| N1 | C5 | C4 | O3 | 179.1° | 177.5° |
| N1 | C5 | C4 | N | 4.4° | 2.1° |
| C5 | N1 | C | O | 177.7° | 177.1° |
| C5 | N1 | C | N | 2.4° | 3.0° |
| N1 | C5 | C6 | C9 | 48.9° | 42.9° |
| N1 | C5 | C6 | H6 | 70.8° | 77.1° |
| N1 | C5 | C6 | H7 | 168.5° | 162.8° |
| C5 | N1 | C7 | H8 | 162.7° | 158.9° |
| C5 | N1 | C7 | H9 | 77.8° | 79.6° |
| C4 | C5 | C6 | H5 | 127.5° | 124.9° |
| C4 | C5 | N1 | C | 3.7° | 3.1° |
| C5 | C4 | O3 | N | 174.7° | 179.6° |
| C5 | C4 | N | C | 3.3° | 0.5° |
| C4 | C5 | C6 | C9 | 151.9° | 154.3° |
| C5 | C4 | N | C1 | 176.5° | 179.3° |
| C4 | C5 | C6 | H6 | 32.3° | 34.3° |
| C4 | C5 | C6 | H7 | 88.4° | 85.8° |
| C5 | C6 | C9 | C8 | 18.7° | 19.4° |
| C6 | C5 | N1 | C | 116.6° | 118.9° |
| C6 | C5 | C4 | O3 | 66.0° | 62.9° |
| C6 | C5 | C4 | N | 119.3° | 116.8° |
| C5 | C6 | C9 | H6 | 119.7° | 120.0° |
| C5 | C6 | C9 | H7 | 119.6° | 120.0° |
| C5 | C6 | C9 | C10 | 160.1° | 160.8° |
| C5 | C6 | H6 | H7 | 121.0° | 120.1° |
| C8 | N2 | C15 | C14 | 179.3° | 179.9° |
| C8 | N2 | C15 | C10 | 1.6° | 0.1° |
| N2 | C8 | C9 | C6 | 178.6° | 179.6° |
| N2 | C8 | C9 | C10 | 0.4° | 0.2° |
| N2 | C8 | C7 | H8 | 51.4° | 53.4° |
| N2 | C8 | C7 | H9 | 68.1° | 68.3° |
| C8 | N2 | C16 | H17 | 145.1° | 30.0° |
| C8 | N2 | C16 | H18 | 26.9° | 150.0° |
| C15 | N2 | C8 | C9 | 1.3° | 0.2° |
| N2 | C15 | C14 | C10 | 179.0° | 180.0° |
| N2 | C15 | C10 | C9 | 1.3° | 0.1° |
| N2 | C15 | C14 | C13 | 178.3° | 180.0° |
| N2 | C15 | C10 | C11 | 179.1° | 180.0° |
| N2 | C15 | C14 | H12 | 1.6° | 0.1° |
| C15 | N2 | C16 | H17 | 29.4° | 150.1° |
| C15 | N2 | C16 | H18 | 147.6° | 30.1° |
| C8 | C9 | C10 | C15 | 0.5° | 0.2° |
| C8 | C9 | C6 | C10 | 178.8° | 179.9° |
| C8 | C9 | C10 | C11 | 180.0° | 179.9° |
| C8 | C9 | C6 | H6 | 100.9° | 100.6° |
| C8 | C9 | C6 | H7 | 138.4° | 139.4° |
| C9 | C8 | C7 | H8 | 129.6° | 126.7° |
| C9 | C8 | C7 | H9 | 110.9° | 111.7° |
| N1 | C | N | C4 | 0.4° | 1.7° |
| N1 | C | O | N | 179.9° | 179.8° |
| N1 | C | N | C1 | 179.4° | 178.6° |
| C | N1 | C5 | H5 | 114.6° | 116.9° |
| C | N1 | C7 | H8 | 20.6° | 19.9° |
| C | N1 | C7 | H9 | 98.9° | 101.6° |
| C14 | C15 | C10 | C9 | 179.4° | 179.9° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.1° |
| C15 | C14 | C13 | H11 | 179.0° | 180.0° |
| C15 | C10 | C9 | C6 | 179.5° | 179.7° |
| C15 | C10 | C9 | C11 | 179.5° | 179.9° |
| C10 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C11 | H10 | 179.8° | 180.0° |
| C10 | C15 | C14 | H12 | 179.3° | 179.9° |
| O3 | C4 | N | C | 178.0° | 179.2° |
| O3 | C4 | N | C1 | 1.8° | 1.0° |
| O3 | C4 | C5 | H5 | 60.8° | 62.4° |
| C4 | N | C1 | C2 | 51.9° | 90.0° |
| C4 | N | C | O | 179.5° | 178.5° |
| C4 | N | C | C1 | 179.8° | 179.8° |
| C4 | N | C1 | H1 | 172.2° | 30.0° |
| C4 | N | C1 | H2 | 68.3° | 149.9° |
| N | C4 | C5 | H5 | 113.9° | 117.9° |
| C2 | C1 | N | C | 127.8° | 90.3° |
| C2 | C1 | N | H1 | 120.2° | 120.0° |
| C2 | C1 | N | H2 | 120.2° | 120.1° |
| C2 | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | H3 | H4 | 118.5° | 119.9° |
| O | C | N | C1 | 0.7° | 1.3° |
| C | N | C1 | H1 | 7.6° | 149.7° |
| C | N | C1 | H2 | 112.0° | 29.8° |
| C6 | C9 | C10 | C11 | 1.0° | 0.2° |
| C9 | C6 | C5 | H5 | 80.5° | 80.9° |
| C9 | C6 | H6 | H7 | 121.0° | 120.0° |
| C9 | C10 | C11 | C12 | 179.6° | 179.9° |
| C10 | C9 | C6 | H6 | 80.3° | 79.2° |
| C10 | C9 | C6 | H7 | 40.4° | 40.8° |
| C9 | C10 | C11 | H10 | 0.3° | 0.1° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.6° | 0.1° |
| C14 | C13 | C12 | H19 | 179.4° | 180.0° |
| N | C1 | H1 | H2 | 119.3° | 119.9° |
| N | C1 | C2 | H3 | 146.2° | 60.0° |
| N | C1 | C2 | H4 | 27.2° | 60.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | H19 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 179.0° | 180.0° |
| C11 | C12 | C13 | H11 | 179.4° | 180.0° |
| H1 | C1 | C2 | H3 | 93.5° | 60.0° |
| H1 | C1 | C2 | H4 | 147.5° | 180.0° |
| H2 | C1 | C2 | H3 | 26.0° | 180.0° |
| H2 | C1 | C2 | H4 | 93.0° | 60.0° |
| H5 | C5 | C6 | H6 | 159.8° | 159.1° |
| H5 | C5 | C6 | H7 | 39.1° | 39.1° |
| H10 | C11 | C12 | H19 | 0.0° | 0.1° |
| H11 | C13 | C14 | H12 | 0.9° | 0.1° |
| H11 | C13 | C12 | H19 | 0.6° | 0.1° |
| H13 | C19 | C18 | H15 | 1.0° | 0.0° |
| H14 | C21 | C22 | H16 | 1.3° | 0.0° |
