4O3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.34Å | |
| C3 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| O1 | C16 | doub | 1.22Å | 1.27Å | |
| C15 | N1 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.52Å | 1.52Å | |
| N | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C16 | N1 | sing | 1.33Å | 1.32Å | |
| C16 | N2 | sing | 1.34Å | 1.35Å | |
| N1 | C18 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | doub | 1.35Å | 1.46Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.47Å | Aromatic |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.52Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C13 | C8 | sing | 1.45Å | 1.46Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.48Å | |
| C17 | O | doub | 1.21Å | 1.28Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C3 | 119.5° | 120.0° |
| F | C | C1 | 119.5° | 120.0° |
| C | C3 | C4 | 120.2° | 120.0° |
| C3 | C | C1 | 121.0° | 120.0° |
| C | C3 | H16 | 119.9° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C3 | C4 | H15 | 120.6° | 120.0° |
| C4 | C3 | H16 | 119.9° | 120.0° |
| C | C1 | C2 | 119.3° | 120.0° |
| C | C1 | H14 | 120.4° | 120.0° |
| C4 | C5 | C2 | 121.5° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C5 | C4 | H15 | 120.6° | 119.9° |
| C1 | C2 | C5 | 119.3° | 120.0° |
| C1 | C2 | H13 | 120.3° | 119.9° |
| C2 | C1 | H14 | 120.4° | 120.0° |
| C2 | C5 | C6 | 119.4° | 120.0° |
| C5 | C2 | H13 | 120.4° | 120.1° |
| C5 | C6 | N | 113.1° | 109.4° |
| C5 | C6 | H11 | 108.5° | 109.5° |
| C5 | C6 | H12 | 108.6° | 109.5° |
| C6 | N | C14 | 124.3° | 125.1° |
| C6 | N | C7 | 122.8° | 125.1° |
| N | C6 | H11 | 108.6° | 109.5° |
| N | C6 | H12 | 108.5° | 109.5° |
| O1 | C16 | N1 | 122.6° | 123.9° |
| O1 | C16 | N2 | 124.2° | 123.9° |
| N1 | C15 | C14 | 107.3° | 106.2° |
| C15 | N1 | C16 | 131.2° | 129.5° |
| C15 | N1 | C18 | 116.2° | 123.2° |
| N1 | C15 | H1 | 110.0° | 110.1° |
| N1 | C15 | H2 | 110.0° | 110.1° |
| C15 | C14 | N | 128.8° | 126.2° |
| C15 | C14 | C13 | 123.7° | 123.7° |
| C14 | C15 | H1 | 110.0° | 110.1° |
| C14 | C15 | H2 | 110.0° | 110.1° |
| C14 | N | C7 | 112.8° | 109.7° |
| N | C14 | C13 | 107.5° | 110.1° |
| N | C7 | C12 | 135.1° | 132.2° |
| N | C7 | C8 | 108.0° | 107.3° |
| N1 | C16 | N2 | 113.2° | 112.2° |
| C16 | N1 | C18 | 112.5° | 107.3° |
| C16 | N2 | C17 | 101.0° | 111.7° |
| C16 | N2 | H3 | 129.5° | 124.2° |
| N1 | C18 | C17 | 92.7° | 102.9° |
| N1 | C18 | C19 | 120.4° | 107.9° |
| N1 | C18 | H4 | 109.6° | 112.7° |
| C14 | C13 | C8 | 106.8° | 106.7° |
| C14 | C13 | C19 | 125.4° | 125.9° |
| C12 | C7 | C8 | 116.8° | 120.6° |
| C7 | C12 | C11 | 120.0° | 116.9° |
| C7 | C12 | H10 | 120.0° | 121.6° |
| C7 | C8 | C13 | 104.7° | 106.2° |
| C7 | C8 | C9 | 122.3° | 121.3° |
| N2 | C17 | C18 | 120.5° | 105.8° |
| N2 | C17 | O | 121.2° | 127.1° |
| C17 | N2 | H3 | 129.5° | 124.1° |
| C12 | C11 | C10 | 121.4° | 122.3° |
| C12 | C11 | H9 | 119.3° | 118.9° |
| C11 | C12 | H10 | 120.0° | 121.5° |
| C17 | C18 | C19 | 113.9° | 109.6° |
| C18 | C17 | O | 118.3° | 127.1° |
| C17 | C18 | H4 | 110.0° | 111.7° |
| C18 | C19 | C13 | 105.6° | 109.4° |
| C19 | C18 | H4 | 109.3° | 111.6° |
| C18 | C19 | H5 | 110.4° | 109.5° |
| C18 | C19 | H6 | 110.4° | 109.5° |
| C8 | C13 | C19 | 127.8° | 127.4° |
| C13 | C8 | C9 | 132.9° | 132.5° |
| C13 | C19 | H5 | 110.4° | 109.5° |
| C13 | C19 | H6 | 110.4° | 109.5° |
| C8 | C9 | C10 | 118.0° | 116.8° |
| C8 | C9 | H7 | 121.0° | 121.6° |
| C11 | C10 | C9 | 121.4° | 122.1° |
| C11 | C10 | H8 | 119.3° | 119.0° |
| C10 | C11 | H9 | 119.3° | 118.9° |
| C10 | C9 | H7 | 121.0° | 121.6° |
| C9 | C10 | H8 | 119.3° | 118.9° |
| H1 | C15 | H2 | 109.5° | 110.2° |
| H5 | C19 | H6 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C3 | C1 | 179.2° | 179.2° |
| F | C | C3 | C4 | 179.7° | 180.0° |
| F | C | C1 | C2 | 179.6° | 179.7° |
| F | C | C1 | H14 | 0.4° | 0.4° |
| F | C | C3 | H16 | 0.3° | 0.8° |
| C | C3 | C4 | H16 | 180.0° | 179.2° |
| C | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C | C1 | C2 | 0.4° | 0.5° |
| C3 | C | C1 | H14 | 179.6° | 179.6° |
| C | C3 | C4 | H15 | 179.5° | 179.5° |
| C4 | C3 | C | C1 | 0.5° | 0.8° |
| C3 | C4 | C5 | H15 | 180.0° | 180.0° |
| C3 | C4 | C5 | C2 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 179.4° | 179.7° |
| C | C1 | C2 | H14 | 180.0° | 179.9° |
| C | C1 | C2 | C5 | 0.3° | 0.0° |
| C | C1 | C2 | H13 | 179.7° | 180.0° |
| C1 | C | C3 | H16 | 179.5° | 180.0° |
| C4 | C5 | C2 | C1 | 0.3° | 0.3° |
| C4 | C5 | C2 | C6 | 179.8° | 179.7° |
| C4 | C5 | C6 | N | 94.4° | 90.3° |
| C4 | C5 | C6 | H11 | 145.1° | 149.8° |
| C4 | C5 | C6 | H12 | 26.2° | 29.7° |
| C4 | C5 | C2 | H13 | 179.7° | 179.7° |
| C5 | C4 | C3 | H16 | 179.5° | 179.7° |
| C1 | C2 | C5 | H13 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 179.5° | 180.0° |
| C2 | C5 | C6 | N | 85.8° | 90.0° |
| C2 | C5 | C6 | H11 | 34.7° | 29.9° |
| C2 | C5 | C6 | H12 | 153.6° | 150.0° |
| C5 | C2 | C1 | H14 | 179.6° | 179.9° |
| C2 | C5 | C4 | H15 | 179.6° | 179.9° |
| C5 | C6 | N | H11 | 120.5° | 120.0° |
| C5 | C6 | N | H12 | 120.5° | 120.0° |
| C5 | C6 | N | C14 | 90.8° | 90.1° |
| C5 | C6 | N | C7 | 92.1° | 90.0° |
| C5 | C6 | H11 | H12 | 118.3° | 120.0° |
| C6 | C5 | C2 | H13 | 0.5° | 0.1° |
| C6 | C5 | C4 | H15 | 0.6° | 0.3° |
| C6 | N | C14 | C15 | 3.0° | 0.3° |
| C6 | N | C14 | C7 | 177.4° | 180.0° |
| C6 | N | C14 | C13 | 178.3° | 179.7° |
| C6 | N | C7 | C12 | 2.3° | 0.1° |
| C6 | N | C7 | C8 | 178.2° | 179.9° |
| N | C6 | H11 | H12 | 118.3° | 120.0° |
| O1 | C16 | N1 | C15 | 0.5° | 3.8° |
| O1 | C16 | N1 | N2 | 179.9° | 179.9° |
| O1 | C16 | N1 | C18 | 176.6° | 176.7° |
| O1 | C16 | N2 | C17 | 179.2° | 178.5° |
| O1 | C16 | N2 | H3 | 0.8° | 1.5° |
| N1 | C15 | C14 | H1 | 119.7° | 119.2° |
| N1 | C15 | C14 | H2 | 119.7° | 119.1° |
| N1 | C15 | C14 | N | 164.0° | 172.2° |
| C15 | N1 | C16 | C18 | 177.1° | 179.6° |
| C15 | N1 | C16 | N2 | 179.7° | 176.1° |
| N1 | C15 | C14 | C13 | 17.6° | 7.8° |
| C15 | N1 | C18 | C17 | 178.6° | 175.9° |
| C15 | N1 | C18 | C19 | 58.8° | 60.1° |
| N1 | C15 | H1 | H2 | 121.0° | 121.6° |
| C15 | N1 | C18 | H4 | 69.1° | 63.6° |
| C15 | C14 | N | C13 | 178.7° | 180.0° |
| C15 | C14 | N | C7 | 179.6° | 179.7° |
| C14 | C15 | N1 | C16 | 140.3° | 139.7° |
| C14 | C15 | N1 | C18 | 42.7° | 39.8° |
| C15 | C14 | C13 | C8 | 179.4° | 179.7° |
| C15 | C14 | C13 | C19 | 1.7° | 0.7° |
| C14 | C15 | H1 | H2 | 121.0° | 121.6° |
| C14 | N | C7 | C12 | 179.7° | 179.9° |
| C14 | N | C7 | C8 | 0.8° | 0.2° |
| N | C14 | C13 | C8 | 0.6° | 0.3° |
| N | C14 | C13 | C19 | 179.6° | 179.3° |
| N | C14 | C15 | H1 | 76.4° | 68.6° |
| N | C14 | C15 | H2 | 44.3° | 53.1° |
| C14 | N | C6 | H11 | 148.7° | 150.0° |
| C14 | N | C6 | H12 | 29.8° | 29.9° |
| C7 | N | C14 | C13 | 0.9° | 0.3° |
| N | C7 | C12 | C8 | 179.5° | 180.0° |
| N | C7 | C12 | C11 | 178.8° | 180.0° |
| N | C7 | C8 | C13 | 0.3° | 0.0° |
| N | C7 | C8 | C9 | 179.5° | 180.0° |
| N | C7 | C12 | H10 | 1.2° | 0.1° |
| C7 | N | C6 | H11 | 28.4° | 30.0° |
| C7 | N | C6 | H12 | 147.4° | 150.0° |
| N1 | C16 | N2 | C17 | 0.6° | 1.6° |
| C16 | N1 | C18 | C17 | 3.8° | 3.7° |
| C16 | N1 | C18 | C19 | 123.6° | 119.5° |
| C16 | N1 | C15 | H1 | 100.0° | 101.1° |
| C16 | N1 | C15 | H2 | 20.6° | 20.6° |
| N1 | C16 | N2 | H3 | 179.4° | 178.4° |
| C16 | N1 | C18 | H4 | 108.5° | 116.9° |
| N2 | C16 | N1 | C18 | 3.2° | 3.4° |
| C16 | N2 | C17 | H3 | 180.0° | 180.0° |
| C16 | N2 | C17 | C18 | 2.3° | 0.9° |
| C16 | N2 | C17 | O | 178.1° | 179.2° |
| N1 | C18 | C17 | N2 | 3.8° | 2.7° |
| N1 | C18 | C17 | C19 | 125.0° | 114.6° |
| N1 | C18 | C17 | H4 | 112.0° | 121.1° |
| N1 | C18 | C19 | H4 | 128.1° | 124.3° |
| N1 | C18 | C19 | C13 | 36.2° | 42.8° |
| N1 | C18 | C17 | O | 179.7° | 177.3° |
| C18 | N1 | C15 | H1 | 77.0° | 79.4° |
| C18 | N1 | C15 | H2 | 162.3° | 158.9° |
| N1 | C18 | C19 | H5 | 83.2° | 77.1° |
| N1 | C18 | C19 | H6 | 155.6° | 162.8° |
| C14 | C13 | C8 | C7 | 0.2° | 0.2° |
| C14 | C13 | C19 | C18 | 9.3° | 19.5° |
| C14 | C13 | C8 | C19 | 178.9° | 179.6° |
| C14 | C13 | C8 | C9 | 180.0° | 179.9° |
| C13 | C14 | C15 | H1 | 102.1° | 111.4° |
| C13 | C14 | C15 | H2 | 137.2° | 126.9° |
| C14 | C13 | C19 | H5 | 110.1° | 100.5° |
| C14 | C13 | C19 | H6 | 128.7° | 139.5° |
| C7 | C12 | C11 | H10 | 180.0° | 179.9° |
| C12 | C7 | C8 | C13 | 180.0° | 179.9° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.1° |
| C7 | C12 | C11 | H9 | 179.8° | 180.0° |
| C8 | C7 | C12 | C11 | 0.7° | 0.0° |
| C7 | C8 | C13 | C9 | 179.8° | 179.9° |
| C7 | C8 | C13 | C19 | 179.1° | 179.4° |
| C7 | C8 | C9 | C10 | 0.9° | 0.1° |
| C7 | C8 | C9 | H7 | 179.1° | 179.9° |
| C8 | C7 | C12 | H10 | 179.3° | 180.0° |
| N2 | C17 | C18 | O | 175.9° | 180.0° |
| N2 | C17 | C18 | C19 | 128.8° | 117.4° |
| N2 | C17 | C18 | H4 | 108.2° | 118.4° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C11 | C10 | H8 | 179.2° | 179.9° |
| C17 | C18 | C19 | H4 | 123.4° | 124.3° |
| C17 | C18 | C19 | C13 | 144.7° | 154.2° |
| C18 | C17 | N2 | H3 | 177.6° | 179.1° |
| C17 | C18 | C19 | H5 | 25.3° | 34.3° |
| C17 | C18 | C19 | H6 | 95.9° | 85.8° |
| C18 | C19 | C13 | C8 | 171.9° | 160.9° |
| C18 | C19 | C13 | H5 | 119.4° | 120.0° |
| C18 | C19 | C13 | H6 | 119.4° | 120.0° |
| C19 | C18 | C17 | O | 55.3° | 62.7° |
| C18 | C19 | H5 | H6 | 121.8° | 120.0° |
| C13 | C8 | C9 | C10 | 178.9° | 179.9° |
| C8 | C13 | C19 | H5 | 68.7° | 79.1° |
| C8 | C13 | C19 | H6 | 52.5° | 41.0° |
| C13 | C8 | C9 | H7 | 1.1° | 0.1° |
| C19 | C13 | C8 | C9 | 1.1° | 0.5° |
| C13 | C19 | C18 | H4 | 91.9° | 81.5° |
| C13 | C19 | H5 | H6 | 121.8° | 120.1° |
| O | C17 | N2 | H3 | 1.9° | 0.8° |
| O | C17 | C18 | H4 | 67.7° | 61.6° |
| C8 | C9 | C10 | C11 | 1.3° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H8 | 178.7° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | H7 | 178.7° | 180.0° |
| C10 | C11 | C12 | H10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H9 | 179.2° | 179.9° |
| H4 | C18 | C19 | H5 | 148.7° | 158.6° |
| H4 | C18 | C19 | H6 | 27.5° | 38.5° |
| H7 | C9 | C10 | H8 | 1.4° | 0.0° |
| H8 | C10 | C11 | H9 | 0.8° | 0.0° |
| H9 | C11 | C12 | H10 | 0.2° | 0.1° |
| H13 | C2 | C1 | H14 | 0.3° | 0.1° |
| H15 | C4 | C3 | H16 | 0.5° | 0.3° |
