A92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C12 | sing | 1.35Å | 1.34Å | |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.48Å | 1.45Å | Aromatic |
| C8 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C8 | C14 | sing | 1.48Å | 1.46Å | |
| C9 | C19 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | N20 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N21 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | N20 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N21 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | N23 | sing | 1.35Å | 1.37Å | |
| C14 | O24 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | N22 | sing | 1.47Å | 1.48Å | |
| C19 | N22 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N23 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C12 | C6 | 117.0° | 120.1° |
| F | C12 | C7 | 121.9° | 120.1° |
| C3 | C1 | C5 | 122.2° | 120.8° |
| C1 | C3 | C8 | 121.2° | 120.3° |
| C3 | C1 | H1 | 118.9° | 119.6° |
| C1 | C3 | H3 | 119.4° | 119.9° |
| C1 | C5 | C11 | 116.7° | 120.1° |
| C5 | C1 | H1 | 118.9° | 119.6° |
| C1 | C5 | H5 | 121.7° | 120.0° |
| C4 | C2 | C7 | 120.6° | 119.8° |
| C2 | C4 | C9 | 120.3° | 120.2° |
| C4 | C2 | H2 | 119.7° | 120.1° |
| C2 | C4 | H4 | 119.8° | 119.9° |
| C2 | C7 | C12 | 118.5° | 119.7° |
| C2 | C7 | C13 | 120.0° | 120.1° |
| C7 | C2 | H2 | 119.7° | 120.1° |
| C3 | C8 | C10 | 116.6° | 119.5° |
| C3 | C8 | C14 | 119.7° | 120.2° |
| C8 | C3 | H3 | 119.4° | 119.8° |
| C4 | C9 | C6 | 119.5° | 120.3° |
| C4 | C9 | C19 | 121.9° | 119.8° |
| C9 | C4 | H4 | 119.9° | 119.9° |
| C5 | C11 | C10 | 120.8° | 119.6° |
| C5 | C11 | N21 | 128.9° | 133.3° |
| C11 | C5 | H5 | 121.7° | 119.9° |
| C9 | C6 | C12 | 120.0° | 120.1° |
| C6 | C9 | C19 | 118.7° | 119.8° |
| C9 | C6 | H6 | 120.0° | 119.9° |
| C6 | C12 | C7 | 121.2° | 119.8° |
| C12 | C6 | H6 | 120.0° | 120.0° |
| C12 | C7 | C13 | 121.5° | 120.2° |
| C7 | C13 | N20 | 123.3° | 125.1° |
| C7 | C13 | N21 | 127.0° | 125.2° |
| C10 | C8 | C14 | 123.7° | 120.3° |
| C8 | C10 | C11 | 122.5° | 119.8° |
| C8 | C10 | N20 | 132.9° | 133.9° |
| C8 | C14 | N23 | 113.2° | 120.0° |
| C8 | C14 | O24 | 119.8° | 120.0° |
| C9 | C19 | C17 | 108.5° | 109.5° |
| C9 | C19 | N22 | 114.5° | 109.5° |
| C9 | C19 | H19 | 105.4° | 109.5° |
| C11 | C10 | N20 | 104.6° | 106.3° |
| C10 | C11 | N21 | 110.3° | 107.1° |
| C10 | N20 | C13 | 108.8° | 107.3° |
| C10 | N20 | HN20 | 125.6° | 126.4° |
| C11 | N21 | C13 | 106.6° | 109.5° |
| N20 | C13 | N21 | 109.7° | 109.7° |
| C13 | N20 | HN20 | 125.6° | 126.3° |
| N23 | C14 | O24 | 127.0° | 120.0° |
| C14 | N23 | HN23 | 120.0° | 120.0° |
| C14 | N23 | HN2A | 120.0° | 120.0° |
| C16 | C15 | C17 | 109.8° | 109.1° |
| C15 | C16 | C18 | 110.5° | 109.3° |
| C16 | C15 | H15 | 109.4° | 109.6° |
| C16 | C15 | H15A | 109.4° | 109.5° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C15 | C16 | H16A | 109.1° | 109.5° |
| C15 | C17 | C19 | 108.7° | 109.3° |
| C17 | C15 | H15 | 109.4° | 109.5° |
| C17 | C15 | H15A | 109.4° | 109.5° |
| C15 | C17 | H17 | 109.7° | 109.5° |
| C15 | C17 | H17A | 109.7° | 109.5° |
| C16 | C18 | N22 | 107.8° | 109.6° |
| C18 | C16 | H16 | 109.1° | 109.5° |
| C18 | C16 | H16A | 109.1° | 109.5° |
| C16 | C18 | H18 | 110.0° | 109.5° |
| C16 | C18 | H18A | 110.0° | 109.4° |
| C17 | C19 | N22 | 105.3° | 109.5° |
| C19 | C17 | H17 | 109.7° | 109.5° |
| C19 | C17 | H17A | 109.7° | 109.6° |
| C17 | C19 | H19 | 114.6° | 109.5° |
| C18 | N22 | C19 | 110.1° | 111.2° |
| N22 | C18 | H18 | 110.0° | 109.5° |
| N22 | C18 | H18A | 110.0° | 109.5° |
| C18 | N22 | HN22 | 109.2° | 111.0° |
| N22 | C19 | H19 | 108.7° | 109.4° |
| C19 | N22 | HN22 | 109.3° | 111.0° |
| H15 | C15 | H15A | 109.6° | 109.6° |
| H16 | C16 | H16A | 109.8° | 109.5° |
| H17 | C17 | H17A | 109.2° | 109.5° |
| H18 | C18 | H18A | 108.9° | 109.4° |
| HN23 | N23 | HN2A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C12 | C7 | C2 | 179.2° | 180.0° |
| F | C12 | C6 | C9 | 179.7° | 180.0° |
| F | C12 | C6 | C7 | 179.9° | 180.0° |
| F | C12 | C7 | C13 | 1.1° | 0.1° |
| F | C12 | C6 | H6 | 0.3° | 0.0° |
| C3 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C3 | C8 | H3 | 180.0° | 179.9° |
| C3 | C1 | C5 | C11 | 0.7° | 0.0° |
| C1 | C3 | C8 | C10 | 0.4° | 0.1° |
| C1 | C3 | C8 | C14 | 179.4° | 180.0° |
| C3 | C1 | C5 | H5 | 179.3° | 180.0° |
| C5 | C1 | C3 | C8 | 1.2° | 0.1° |
| C1 | C5 | C11 | H5 | 180.0° | 180.0° |
| C1 | C5 | C11 | C10 | 0.5° | 0.1° |
| C1 | C5 | C11 | N21 | 179.2° | 180.0° |
| C5 | C1 | C3 | H3 | 178.8° | 180.0° |
| C4 | C2 | C7 | H2 | 180.0° | 179.8° |
| C2 | C4 | C9 | H4 | 180.0° | 180.0° |
| C2 | C4 | C9 | C6 | 0.1° | 0.0° |
| C4 | C2 | C7 | C12 | 0.8° | 0.0° |
| C4 | C2 | C7 | C13 | 178.9° | 179.9° |
| C2 | C4 | C9 | C19 | 178.9° | 180.0° |
| C7 | C2 | C4 | C9 | 0.4° | 0.0° |
| C2 | C7 | C12 | C6 | 0.7° | 0.0° |
| C2 | C7 | C12 | C13 | 179.7° | 179.9° |
| C2 | C7 | C13 | N20 | 27.9° | 180.0° |
| C2 | C7 | C13 | N21 | 151.9° | 0.1° |
| C7 | C2 | C4 | H4 | 179.6° | 180.0° |
| C3 | C8 | C10 | C14 | 179.0° | 180.0° |
| C3 | C8 | C10 | C11 | 0.8° | 0.0° |
| C3 | C8 | C10 | N20 | 179.9° | 180.0° |
| C3 | C8 | C14 | N23 | 177.8° | 0.1° |
| C3 | C8 | C14 | O24 | 3.0° | 180.0° |
| C8 | C3 | C1 | H1 | 178.8° | 179.8° |
| C4 | C9 | C6 | C19 | 179.1° | 179.9° |
| C4 | C9 | C6 | C12 | 0.2° | 0.1° |
| C4 | C9 | C19 | C17 | 81.6° | 100.0° |
| C4 | C9 | C19 | N22 | 35.8° | 140.0° |
| C9 | C4 | C2 | H2 | 179.6° | 179.8° |
| C4 | C9 | C6 | H6 | 179.8° | 180.0° |
| C4 | C9 | C19 | H19 | 155.2° | 20.0° |
| C5 | C11 | C10 | C8 | 1.3° | 0.1° |
| C5 | C11 | C10 | N21 | 178.9° | 179.9° |
| C5 | C11 | C10 | N20 | 179.2° | 179.9° |
| C5 | C11 | N21 | C13 | 178.5° | 179.9° |
| C11 | C5 | C1 | H1 | 179.3° | 179.7° |
| C9 | C6 | C12 | H6 | 180.0° | 180.0° |
| C9 | C6 | C12 | C7 | 0.2° | 0.1° |
| C6 | C9 | C19 | C17 | 97.5° | 79.9° |
| C6 | C9 | C19 | N22 | 145.2° | 40.1° |
| C6 | C9 | C4 | H4 | 179.9° | 179.9° |
| C6 | C9 | C19 | H19 | 25.8° | 160.0° |
| C6 | C12 | C7 | C13 | 179.0° | 180.0° |
| C12 | C6 | C9 | C19 | 178.9° | 180.0° |
| C12 | C7 | C13 | N20 | 152.5° | 0.1° |
| C12 | C7 | C13 | N21 | 27.8° | 180.0° |
| C12 | C7 | C2 | H2 | 179.3° | 179.8° |
| C7 | C12 | C6 | H6 | 179.8° | 180.0° |
| C7 | C13 | N20 | C10 | 179.2° | 179.9° |
| C7 | C13 | N21 | C11 | 179.4° | 179.9° |
| C7 | C13 | N20 | N21 | 179.8° | 179.9° |
| C13 | C7 | C2 | H2 | 1.1° | 0.2° |
| C7 | C13 | N20 | HN20 | 0.8° | 0.1° |
| C8 | C10 | C11 | N20 | 179.5° | 180.0° |
| C8 | C10 | C11 | N21 | 179.8° | 180.0° |
| C8 | C10 | N20 | C13 | 179.8° | 180.0° |
| C10 | C8 | C14 | N23 | 3.2° | 180.0° |
| C10 | C8 | C14 | O24 | 175.9° | 0.0° |
| C10 | C8 | C3 | H3 | 179.6° | 180.0° |
| C8 | C10 | N20 | HN20 | 0.2° | 0.0° |
| C14 | C8 | C10 | C11 | 178.2° | 180.0° |
| C14 | C8 | C10 | N20 | 1.2° | 0.0° |
| C8 | C14 | N23 | O24 | 179.1° | 179.9° |
| C14 | C8 | C3 | H3 | 0.6° | 0.0° |
| C8 | C14 | N23 | HN23 | 179.1° | 0.1° |
| C8 | C14 | N23 | HN2A | 0.9° | 180.0° |
| C9 | C19 | C17 | C15 | 172.2° | 179.2° |
| C9 | C19 | C17 | N22 | 123.1° | 120.0° |
| C9 | C19 | C17 | H19 | 117.6° | 120.0° |
| C9 | C19 | N22 | C18 | 172.6° | 178.2° |
| C9 | C19 | N22 | H19 | 117.6° | 120.0° |
| C19 | C9 | C4 | H4 | 1.1° | 0.0° |
| C19 | C9 | C6 | H6 | 1.1° | 0.1° |
| C9 | C19 | C17 | H17 | 52.2° | 60.9° |
| C9 | C19 | C17 | H17A | 67.8° | 59.2° |
| C9 | C19 | N22 | HN22 | 67.4° | 57.6° |
| C11 | C10 | N20 | C13 | 0.7° | 0.0° |
| C10 | C11 | N21 | C13 | 0.3° | 0.0° |
| C10 | C11 | C5 | H5 | 179.5° | 179.9° |
| C11 | C10 | N20 | HN20 | 179.3° | 180.0° |
| N20 | C10 | C11 | N21 | 0.3° | 0.0° |
| C10 | N20 | C13 | HN20 | 180.0° | 180.0° |
| C10 | N20 | C13 | N21 | 1.0° | 0.0° |
| C11 | N21 | C13 | N20 | 0.8° | 0.0° |
| N21 | C11 | C5 | H5 | 0.8° | 0.1° |
| N21 | C13 | N20 | HN20 | 179.0° | 180.0° |
| C14 | N23 | HN23 | HN2A | 180.0° | 180.0° |
| O24 | C14 | N23 | HN23 | 0.0° | 180.0° |
| O24 | C14 | N23 | HN2A | 180.0° | 0.0° |
| C16 | C15 | C17 | H15 | 120.0° | 120.0° |
| C16 | C15 | C17 | H15A | 120.0° | 119.8° |
| C15 | C16 | C18 | H16 | 120.0° | 120.0° |
| C15 | C16 | C18 | H16A | 120.0° | 119.9° |
| C16 | C15 | C17 | C19 | 59.8° | 57.7° |
| C15 | C16 | C18 | N22 | 56.5° | 59.2° |
| C16 | C15 | H15 | H15A | 119.9° | 120.2° |
| C15 | C16 | H16 | H16A | 119.6° | 120.1° |
| C16 | C15 | C17 | H17 | 179.8° | 177.6° |
| C16 | C15 | C17 | H17A | 60.2° | 62.3° |
| C15 | C16 | C18 | H18 | 176.5° | 179.3° |
| C15 | C16 | C18 | H18A | 63.5° | 60.8° |
| C17 | C15 | C16 | C18 | 55.4° | 57.7° |
| C15 | C17 | C19 | H17 | 120.0° | 119.9° |
| C15 | C17 | C19 | H17A | 120.0° | 120.0° |
| C15 | C17 | C19 | N22 | 64.8° | 59.2° |
| C17 | C15 | H15 | H15A | 119.9° | 120.1° |
| C17 | C15 | C16 | H16 | 64.6° | 62.3° |
| C17 | C15 | C16 | H16A | 175.4° | 177.6° |
| C15 | C17 | H17 | H17A | 120.3° | 120.1° |
| C15 | C17 | C19 | H19 | 54.6° | 60.7° |
| C16 | C18 | N22 | H18 | 120.0° | 120.0° |
| C16 | C18 | N22 | H18A | 120.0° | 120.0° |
| C16 | C18 | N22 | C19 | 64.3° | 61.7° |
| C18 | C16 | C15 | H15 | 64.6° | 62.3° |
| C18 | C16 | C15 | H15A | 175.4° | 177.5° |
| C18 | C16 | H16 | H16A | 119.5° | 120.1° |
| C16 | C18 | H18 | H18A | 120.7° | 119.9° |
| C16 | C18 | N22 | HN22 | 55.7° | 62.4° |
| C17 | C19 | N22 | C18 | 68.3° | 61.7° |
| C17 | C19 | N22 | H19 | 123.3° | 120.0° |
| C19 | C17 | C15 | H15 | 60.2° | 62.2° |
| C19 | C17 | C15 | H15A | 179.8° | 177.6° |
| C19 | C17 | H17 | H17A | 120.3° | 120.1° |
| C17 | C19 | N22 | HN22 | 51.7° | 62.4° |
| C18 | N22 | C19 | HN22 | 120.0° | 124.1° |
| N22 | C18 | C16 | H16 | 63.5° | 60.8° |
| N22 | C18 | C16 | H16A | 176.5° | 179.1° |
| N22 | C18 | H18 | H18A | 120.6° | 120.0° |
| C18 | N22 | C19 | H19 | 55.0° | 58.3° |
| N22 | C19 | C17 | H17 | 175.2° | 179.1° |
| N22 | C19 | C17 | H17A | 55.2° | 60.8° |
| C19 | N22 | C18 | H18 | 175.7° | 178.2° |
| C19 | N22 | C18 | H18A | 55.7° | 58.3° |
| H1 | C1 | C3 | H3 | 1.2° | 0.3° |
| H1 | C1 | C5 | H5 | 0.7° | 0.3° |
| H2 | C2 | C4 | H4 | 0.4° | 0.3° |
| H15 | C15 | C16 | H16 | 175.4° | 177.8° |
| H15 | C15 | C16 | H16A | 55.4° | 57.6° |
| H15 | C15 | C17 | H17 | 59.8° | 57.7° |
| H15 | C15 | C17 | H17A | 179.8° | 177.7° |
| H15A | C15 | C16 | H16 | 55.4° | 57.5° |
| H15A | C15 | C16 | H16A | 64.6° | 62.6° |
| H15A | C15 | C17 | H17 | 60.2° | 62.5° |
| H15A | C15 | C17 | H17A | 59.8° | 57.5° |
| H16 | C16 | C18 | H18 | 56.5° | 59.3° |
| H16 | C16 | C18 | H18A | 176.5° | 179.2° |
| H16A | C16 | C18 | H18 | 63.5° | 60.8° |
| H16A | C16 | C18 | H18A | 56.5° | 59.1° |
| H17 | C17 | C19 | H19 | 65.4° | 59.2° |
| H17A | C17 | C19 | H19 | 174.6° | 179.2° |
| H18 | C18 | N22 | HN22 | 64.3° | 57.7° |
| H18A | C18 | N22 | HN22 | 175.7° | 177.6° |
| H19 | C19 | N22 | HN22 | 175.0° | 177.6° |
