KF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | N8 | sing | 1.39Å | 1.39Å | |
| C5 | C9 | sing | 1.48Å | 1.52Å | |
| C9 | O10 | doub | 1.22Å | 1.25Å | |
| C7 | C11 | sing | 1.53Å | 1.51Å | |
| C7 | C12 | sing | 1.53Å | 1.50Å | |
| C7 | C13 | sing | 1.53Å | 1.51Å | |
| N8 | C14 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | N20 | sing | 1.35Å | 1.37Å | |
| N20 | C21 | sing | 1.40Å | 1.41Å | |
| C21 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | O27 | sing | 1.36Å | 1.41Å | |
| O27 | C28 | sing | 1.43Å | 1.41Å | |
| C28 | F29 | sing | 1.40Å | 1.37Å | |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C28 | F31 | sing | 1.40Å | 1.37Å | |
| C1 | H32 | sing | 1.08Å | 1.08Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C12 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H42 | sing | 1.09Å | 1.10Å | |
| C13 | H41 | sing | 1.09Å | 1.10Å | |
| C15 | H43 | sing | 1.08Å | 1.08Å | |
| C17 | H44 | sing | 1.08Å | 1.08Å | |
| C19 | H45 | sing | 1.08Å | 1.08Å | |
| N20 | H46 | sing | 0.97Å | 1.00Å | |
| C22 | H47 | sing | 1.08Å | 1.08Å | |
| C24 | H48 | sing | 1.08Å | 1.08Å | |
| C25 | H49 | sing | 1.08Å | 1.08Å | |
| C26 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 117.4° | 121.2° |
| N2 | C1 | C6 | 123.5° | 119.0° |
| N2 | C1 | H32 | 118.3° | 120.5° |
| N2 | C3 | N4 | 124.4° | 122.2° |
| N2 | C3 | C7 | 118.8° | 119.0° |
| C3 | N4 | C5 | 118.0° | 120.8° |
| N4 | C3 | C7 | 116.8° | 118.9° |
| N4 | C5 | C6 | 122.2° | 118.7° |
| N4 | C5 | C9 | 119.2° | 120.6° |
| C1 | C6 | C5 | 114.6° | 118.1° |
| C1 | C6 | N8 | 125.3° | 121.0° |
| C6 | C1 | H32 | 118.3° | 120.5° |
| C5 | C6 | N8 | 120.0° | 121.0° |
| C6 | C5 | C9 | 118.6° | 120.7° |
| C3 | C7 | C11 | 107.9° | 109.4° |
| C3 | C7 | C12 | 104.7° | 109.5° |
| C3 | C7 | C13 | 108.7° | 109.4° |
| C6 | N8 | C14 | 126.7° | 120.0° |
| C6 | N8 | H33 | 116.6° | 120.0° |
| C5 | C9 | O10 | 121.3° | 120.0° |
| C5 | C9 | N20 | 114.0° | 120.0° |
| O10 | C9 | N20 | 124.7° | 120.0° |
| C11 | C7 | C12 | 113.6° | 109.5° |
| C11 | C7 | C13 | 110.8° | 109.5° |
| C7 | C11 | H34 | 109.5° | 109.5° |
| C7 | C11 | H35 | 109.5° | 109.4° |
| C7 | C11 | H36 | 109.5° | 109.4° |
| C12 | C7 | C13 | 110.7° | 109.5° |
| C7 | C12 | H37 | 109.5° | 109.5° |
| C7 | C12 | H38 | 109.4° | 109.5° |
| C7 | C12 | H39 | 109.5° | 109.5° |
| C7 | C13 | H40 | 109.5° | 109.5° |
| C7 | C13 | H42 | 109.4° | 109.4° |
| C7 | C13 | H41 | 109.5° | 109.4° |
| N8 | C14 | C15 | 119.6° | 120.9° |
| N8 | C14 | C19 | 125.3° | 120.9° |
| C14 | N8 | H33 | 116.7° | 120.0° |
| C14 | C15 | N16 | 123.7° | 119.1° |
| C15 | C14 | C19 | 115.1° | 118.2° |
| C14 | C15 | H43 | 118.1° | 120.5° |
| C15 | N16 | C17 | 116.3° | 120.9° |
| N16 | C15 | H43 | 118.2° | 120.5° |
| N16 | C17 | N18 | 125.8° | 121.9° |
| N16 | C17 | H44 | 117.1° | 119.0° |
| C17 | N18 | C19 | 117.3° | 120.9° |
| N18 | C17 | H44 | 117.1° | 119.1° |
| C14 | C19 | N18 | 121.8° | 119.0° |
| C14 | C19 | H45 | 119.1° | 120.5° |
| N18 | C19 | H45 | 119.1° | 120.5° |
| C9 | N20 | C21 | 130.8° | 120.1° |
| C9 | N20 | H46 | 114.6° | 120.0° |
| N20 | C21 | C22 | 120.3° | 120.0° |
| N20 | C21 | C26 | 121.1° | 120.1° |
| C21 | N20 | H46 | 114.6° | 120.0° |
| C21 | C22 | C23 | 119.2° | 119.9° |
| C22 | C21 | C26 | 118.5° | 119.9° |
| C21 | C22 | H47 | 120.4° | 120.1° |
| C22 | C23 | C24 | 122.6° | 120.0° |
| C22 | C23 | O27 | 115.9° | 120.0° |
| C23 | C22 | H47 | 120.4° | 120.1° |
| C23 | C24 | C25 | 117.7° | 120.1° |
| C24 | C23 | O27 | 121.5° | 120.0° |
| C23 | C24 | H48 | 121.1° | 120.0° |
| C24 | C25 | C26 | 121.2° | 120.1° |
| C25 | C24 | H48 | 121.2° | 119.9° |
| C24 | C25 | H49 | 119.4° | 119.9° |
| C21 | C26 | C25 | 120.8° | 120.0° |
| C21 | C26 | H50 | 119.6° | 120.0° |
| C26 | C25 | H49 | 119.4° | 119.9° |
| C25 | C26 | H50 | 119.6° | 120.0° |
| C23 | O27 | C28 | 116.6° | 117.0° |
| O27 | C28 | F29 | 113.2° | 109.5° |
| O27 | C28 | F30 | 103.6° | 109.5° |
| O27 | C28 | F31 | 112.6° | 109.4° |
| F29 | C28 | F30 | 108.2° | 109.5° |
| F29 | C28 | F31 | 109.2° | 109.5° |
| F30 | C28 | F31 | 109.8° | 109.4° |
| H34 | C11 | H35 | 109.5° | 109.5° |
| H34 | C11 | H36 | 109.5° | 109.5° |
| H35 | C11 | H36 | 109.5° | 109.5° |
| H37 | C12 | H38 | 109.5° | 109.5° |
| H37 | C12 | H39 | 109.5° | 109.4° |
| H38 | C12 | H39 | 109.5° | 109.5° |
| H40 | C13 | H42 | 109.5° | 109.5° |
| H40 | C13 | H41 | 109.5° | 109.5° |
| H42 | C13 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | N4 | 0.1° | 0.0° |
| N2 | C1 | C6 | H32 | 180.0° | 179.7° |
| N2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | N2 | C3 | C7 | 179.8° | 180.0° |
| N2 | C1 | C6 | N8 | 179.9° | 180.0° |
| N2 | C3 | N4 | C7 | 179.6° | 180.0° |
| N2 | C3 | N4 | C5 | 0.6° | 0.0° |
| C3 | N2 | C1 | C6 | 0.2° | 0.0° |
| N2 | C3 | C7 | C11 | 74.8° | 0.0° |
| N2 | C3 | C7 | C12 | 46.5° | 120.0° |
| N2 | C3 | C7 | C13 | 164.9° | 120.0° |
| C3 | N2 | C1 | H32 | 179.8° | 179.7° |
| C3 | N4 | C5 | C6 | 1.2° | 0.1° |
| C3 | N4 | C5 | C9 | 178.2° | 180.0° |
| N4 | C3 | C7 | C11 | 104.8° | 180.0° |
| N4 | C3 | C7 | C12 | 133.8° | 60.0° |
| N4 | C3 | C7 | C13 | 15.5° | 60.0° |
| N4 | C5 | C6 | C1 | 1.1° | 0.1° |
| N4 | C5 | C6 | C9 | 177.0° | 180.0° |
| C5 | N4 | C3 | C7 | 179.1° | 180.0° |
| N4 | C5 | C6 | N8 | 179.3° | 179.9° |
| N4 | C5 | C9 | O10 | 162.2° | 175.5° |
| N4 | C5 | C9 | N20 | 18.8° | 4.6° |
| C1 | C6 | C5 | N8 | 179.5° | 180.0° |
| C1 | C6 | C5 | C9 | 178.2° | 180.0° |
| C1 | C6 | N8 | C14 | 26.2° | 103.6° |
| C1 | C6 | N8 | H33 | 153.8° | 76.4° |
| C6 | C5 | C9 | O10 | 20.6° | 4.5° |
| C5 | C6 | N8 | C14 | 153.3° | 76.4° |
| C6 | C5 | C9 | N20 | 158.4° | 175.5° |
| C5 | C6 | C1 | H32 | 179.6° | 179.8° |
| C5 | C6 | N8 | H33 | 26.7° | 103.6° |
| C3 | C7 | C11 | C12 | 115.6° | 120.0° |
| C3 | C7 | C11 | C13 | 118.9° | 119.9° |
| C3 | C7 | C12 | C13 | 117.0° | 120.0° |
| C3 | C7 | C11 | H34 | 180.0° | 60.0° |
| C3 | C7 | C11 | H35 | 60.0° | 179.9° |
| C3 | C7 | C11 | H36 | 60.0° | 60.0° |
| C3 | C7 | C12 | H37 | 180.0° | 60.0° |
| C3 | C7 | C12 | H38 | 60.0° | 180.0° |
| C3 | C7 | C12 | H39 | 60.0° | 60.0° |
| C3 | C7 | C13 | H40 | 180.0° | 60.0° |
| C3 | C7 | C13 | H42 | 60.0° | 180.0° |
| C3 | C7 | C13 | H41 | 60.0° | 60.0° |
| N8 | C6 | C5 | C9 | 2.3° | 0.0° |
| C6 | N8 | C14 | H33 | 180.0° | 180.0° |
| C6 | N8 | C14 | C15 | 172.5° | 174.6° |
| C6 | N8 | C14 | C19 | 7.7° | 5.2° |
| N8 | C6 | C1 | H32 | 0.1° | 0.2° |
| C5 | C9 | O10 | N20 | 178.9° | 179.9° |
| C5 | C9 | N20 | C21 | 175.8° | 176.0° |
| C5 | C9 | N20 | H46 | 4.2° | 4.0° |
| O10 | C9 | N20 | C21 | 3.2° | 4.1° |
| O10 | C9 | N20 | H46 | 176.8° | 176.0° |
| C11 | C7 | C12 | C13 | 125.5° | 120.0° |
| C7 | C11 | H34 | H35 | 120.0° | 120.0° |
| C7 | C11 | H34 | H36 | 120.0° | 120.0° |
| C7 | C11 | H35 | H36 | 120.0° | 119.9° |
| C11 | C7 | C12 | H37 | 62.5° | 180.0° |
| C11 | C7 | C12 | H38 | 57.5° | 60.0° |
| C11 | C7 | C12 | H39 | 177.5° | 60.0° |
| C11 | C7 | C13 | H40 | 61.6° | 60.0° |
| C11 | C7 | C13 | H42 | 178.4° | 60.0° |
| C11 | C7 | C13 | H41 | 58.4° | 180.0° |
| C12 | C7 | C11 | H34 | 64.4° | 60.0° |
| C12 | C7 | C11 | H35 | 175.6° | 60.1° |
| C12 | C7 | C11 | H36 | 55.6° | 180.0° |
| C7 | C12 | H37 | H38 | 120.0° | 120.0° |
| C7 | C12 | H37 | H39 | 120.0° | 120.0° |
| C7 | C12 | H38 | H39 | 120.0° | 120.0° |
| C12 | C7 | C13 | H40 | 65.5° | 180.0° |
| C12 | C7 | C13 | H42 | 54.5° | 60.0° |
| C12 | C7 | C13 | H41 | 174.5° | 60.0° |
| C13 | C7 | C11 | H34 | 61.1° | 180.0° |
| C13 | C7 | C11 | H35 | 59.0° | 60.0° |
| C13 | C7 | C11 | H36 | 178.9° | 59.9° |
| C13 | C7 | C12 | H37 | 63.0° | 60.0° |
| C13 | C7 | C12 | H38 | 177.0° | 60.0° |
| C13 | C7 | C12 | H39 | 57.0° | 180.0° |
| C7 | C13 | H40 | H42 | 120.0° | 119.9° |
| C7 | C13 | H40 | H41 | 120.0° | 120.0° |
| C7 | C13 | H42 | H41 | 120.0° | 120.0° |
| N8 | C14 | C15 | C19 | 179.9° | 179.7° |
| N8 | C14 | C15 | N16 | 179.8° | 180.0° |
| N8 | C14 | C19 | N18 | 179.6° | 179.8° |
| N8 | C14 | C15 | H43 | 0.2° | 0.0° |
| N8 | C14 | C19 | H45 | 0.4° | 0.0° |
| C14 | C15 | N16 | H43 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | N18 | 0.5° | 0.5° |
| C15 | C14 | N8 | H33 | 7.5° | 5.4° |
| C15 | C14 | C19 | H45 | 179.5° | 179.8° |
| C15 | N16 | C17 | N18 | 0.3° | 0.0° |
| N16 | C15 | C14 | C19 | 0.3° | 0.3° |
| C15 | N16 | C17 | H44 | 179.7° | 180.0° |
| N16 | C17 | N18 | H44 | 180.0° | 179.9° |
| N16 | C17 | N18 | C19 | 0.1° | 0.3° |
| C17 | N16 | C15 | H43 | 179.9° | 180.0° |
| C17 | N18 | C19 | C14 | 0.3° | 0.5° |
| C17 | N18 | C19 | H45 | 179.7° | 179.7° |
| C14 | C19 | N18 | H45 | 180.0° | 179.7° |
| C19 | C14 | N8 | H33 | 172.3° | 174.9° |
| C19 | C14 | C15 | H43 | 179.7° | 179.8° |
| C19 | N18 | C17 | H44 | 179.9° | 179.8° |
| C9 | N20 | C21 | H46 | 180.0° | 180.0° |
| C9 | N20 | C21 | C22 | 164.4° | 35.3° |
| C9 | N20 | C21 | C26 | 12.1° | 145.0° |
| N20 | C21 | C22 | C26 | 176.6° | 179.8° |
| N20 | C21 | C22 | C23 | 177.7° | 180.0° |
| N20 | C21 | C26 | C25 | 178.7° | 179.8° |
| N20 | C21 | C22 | H47 | 2.3° | 0.0° |
| N20 | C21 | C26 | H50 | 1.3° | 0.0° |
| C21 | C22 | C23 | H47 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | C25 | 2.1° | 0.5° |
| C21 | C22 | C23 | O27 | 179.9° | 180.0° |
| C22 | C21 | N20 | H46 | 15.6° | 144.8° |
| C22 | C21 | C26 | H50 | 177.9° | 179.8° |
| C22 | C23 | C24 | O27 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C23 | C22 | C21 | C26 | 1.1° | 0.2° |
| C22 | C23 | O27 | C28 | 53.0° | 180.0° |
| C22 | C23 | C24 | H48 | 179.6° | 180.0° |
| C23 | C24 | C25 | H48 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.3° |
| C24 | C23 | O27 | C28 | 127.2° | 0.0° |
| C24 | C23 | C22 | H47 | 179.9° | 180.0° |
| C23 | C24 | C25 | H49 | 179.3° | 180.0° |
| C24 | C25 | C26 | C21 | 1.9° | 0.5° |
| C24 | C25 | C26 | H49 | 180.0° | 179.7° |
| C25 | C24 | C23 | O27 | 179.9° | 180.0° |
| C24 | C25 | C26 | H50 | 178.1° | 179.7° |
| C21 | C26 | C25 | H50 | 180.0° | 179.8° |
| C26 | C21 | N20 | H46 | 167.9° | 35.0° |
| C26 | C21 | C22 | H47 | 178.9° | 179.8° |
| C21 | C26 | C25 | H49 | 178.1° | 179.7° |
| C26 | C25 | C24 | H48 | 179.4° | 179.8° |
| C23 | O27 | C28 | F29 | 58.9° | 59.9° |
| C23 | O27 | C28 | F30 | 58.1° | 180.0° |
| C23 | O27 | C28 | F31 | 176.6° | 60.0° |
| O27 | C23 | C22 | H47 | 0.1° | 0.0° |
| O27 | C23 | C24 | H48 | 0.1° | 0.0° |
| O27 | C28 | F29 | F30 | 114.2° | 120.1° |
| O27 | C28 | F29 | F31 | 126.3° | 120.0° |
| O27 | C28 | F30 | F31 | 120.5° | 119.9° |
| F29 | C28 | F30 | F31 | 119.1° | 120.0° |
| H34 | C11 | H35 | H36 | 120.0° | 120.1° |
| H37 | C12 | H38 | H39 | 120.0° | 120.0° |
| H40 | C13 | H42 | H41 | 120.0° | 120.1° |
| H48 | C24 | C25 | H49 | 0.7° | 0.0° |
| H49 | C25 | C26 | H50 | 1.9° | 0.0° |
