PF6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | C6 | sing | 1.35Å | 1.30Å | Aromatic |
| C2 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | O18 | sing | 1.43Å | 1.43Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| N22 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C24 | sing | 1.42Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
| C30 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.36Å | 1.35Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C28 | sing | 1.36Å | 1.36Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C25 | C23 | doub | 1.37Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | N22 | sing | 1.34Å | 1.33Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O18 | C15 | sing | 1.36Å | 1.38Å | |
| C12 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | C1 | sing | 1.48Å | 1.47Å | Aromatic |
| N4 | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.53Å | |
| N4 | N9 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C10 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N19 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C7 | C3 | 120.7° | 119.9° |
| C11 | C7 | H7 | 119.7° | 120.0° |
| C7 | C11 | C15 | 122.5° | 120.0° |
| C7 | C11 | H11 | 118.7° | 119.9° |
| C3 | C7 | H7 | 119.7° | 120.0° |
| C7 | C3 | C8 | 118.9° | 119.9° |
| C7 | C3 | C1 | 119.5° | 120.0° |
| N9 | C6 | C2 | 110.0° | 108.0° |
| N9 | C6 | H6 | 125.0° | 126.0° |
| C6 | N9 | N4 | 108.0° | 108.1° |
| C6 | N9 | HN9 | 126.0° | 126.0° |
| C2 | C6 | H6 | 125.0° | 126.1° |
| C6 | C2 | C1 | 106.1° | 107.9° |
| C6 | C2 | C5 | 124.2° | 126.0° |
| C10 | C13 | C16 | 121.5° | 119.2° |
| C10 | C13 | H13 | 119.2° | 120.4° |
| C13 | C10 | C5 | 118.6° | 120.8° |
| C13 | C10 | C14 | 117.2° | 118.4° |
| C16 | C13 | H13 | 119.2° | 120.5° |
| C13 | C16 | N19 | 119.9° | 120.7° |
| C13 | C16 | H16 | 120.1° | 119.6° |
| C21 | C20 | O18 | 110.5° | 109.5° |
| C21 | C20 | H20 | 109.1° | 109.5° |
| C21 | C20 | H20A | 108.9° | 109.5° |
| C20 | C21 | N22 | 117.1° | 119.1° |
| C20 | C21 | C23 | 121.3° | 119.1° |
| O18 | C20 | H20 | 109.1° | 109.4° |
| O18 | C20 | H20A | 108.9° | 109.5° |
| C20 | O18 | C15 | 115.3° | 117.0° |
| H20 | C20 | H20A | 110.3° | 109.4° |
| N22 | C21 | C23 | 121.7° | 121.8° |
| C21 | N22 | C24 | 122.3° | 121.3° |
| C21 | C23 | C25 | 119.4° | 119.9° |
| C21 | C23 | H23 | 120.3° | 120.1° |
| C12 | C8 | C3 | 120.0° | 119.9° |
| C12 | C8 | H8 | 120.0° | 120.1° |
| C8 | C12 | C15 | 120.3° | 120.1° |
| C8 | C12 | H12 | 119.9° | 119.9° |
| C3 | C8 | H8 | 120.0° | 120.1° |
| C8 | C3 | C1 | 121.6° | 120.0° |
| N19 | C16 | H16 | 120.0° | 119.7° |
| C16 | N19 | C17 | 120.9° | 121.8° |
| C28 | C26 | C24 | 118.1° | 119.6° |
| C28 | C26 | C25 | 122.5° | 121.4° |
| C26 | C28 | C30 | 120.0° | 119.6° |
| C26 | C28 | H28 | 120.0° | 120.1° |
| C24 | C26 | C25 | 119.4° | 118.9° |
| C26 | C24 | C27 | 120.3° | 119.1° |
| C26 | C24 | N22 | 119.3° | 119.9° |
| C26 | C25 | C23 | 118.0° | 118.2° |
| C26 | C25 | H25 | 121.0° | 120.9° |
| C30 | C29 | C27 | 120.1° | 121.0° |
| C30 | C29 | H29 | 119.9° | 119.5° |
| C29 | C30 | C28 | 121.7° | 120.9° |
| C29 | C30 | H30 | 119.2° | 119.6° |
| C27 | C29 | H29 | 119.9° | 119.5° |
| C29 | C27 | C24 | 119.7° | 119.8° |
| C29 | C27 | H27 | 120.2° | 120.1° |
| C28 | C30 | H30 | 119.1° | 119.6° |
| C30 | C28 | H28 | 120.0° | 120.2° |
| C23 | C25 | H25 | 121.0° | 121.0° |
| C25 | C23 | H23 | 120.3° | 120.0° |
| C27 | C24 | N22 | 120.4° | 121.1° |
| C24 | C27 | H27 | 120.2° | 120.1° |
| O18 | C15 | C12 | 127.9° | 119.9° |
| O18 | C15 | C11 | 114.5° | 119.9° |
| C12 | C15 | C11 | 117.6° | 120.2° |
| C15 | C12 | H12 | 119.8° | 120.0° |
| C15 | C11 | H11 | 118.7° | 120.0° |
| C3 | C1 | N4 | 122.0° | 126.0° |
| C3 | C1 | C2 | 130.0° | 126.1° |
| N4 | C1 | C2 | 107.8° | 107.9° |
| C1 | N4 | N9 | 108.1° | 108.1° |
| C1 | C2 | C5 | 129.7° | 126.1° |
| C2 | C5 | C10 | 117.2° | 109.5° |
| C2 | C5 | H5 | 107.0° | 109.4° |
| C2 | C5 | H5A | 105.2° | 109.5° |
| N4 | N9 | HN9 | 126.0° | 125.9° |
| C10 | C5 | H5 | 107.0° | 109.5° |
| C10 | C5 | H5A | 105.1° | 109.5° |
| C5 | C10 | C14 | 124.2° | 120.8° |
| H5 | C5 | H5A | 115.8° | 109.5° |
| C10 | C14 | C17 | 118.4° | 119.2° |
| C10 | C14 | H14 | 120.8° | 120.4° |
| N19 | C17 | C14 | 122.0° | 120.7° |
| N19 | C17 | H17 | 119.0° | 119.6° |
| C14 | C17 | H17 | 119.0° | 119.6° |
| C17 | C14 | H14 | 120.8° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C7 | C3 | H7 | 180.0° | 179.7° |
| C11 | C7 | C3 | C8 | 0.9° | 0.3° |
| C7 | C11 | C15 | O18 | 179.9° | 180.0° |
| C7 | C11 | C15 | C12 | 1.3° | 0.1° |
| C7 | C11 | C15 | H11 | 180.0° | 179.9° |
| C11 | C7 | C3 | C1 | 177.6° | 179.7° |
| C7 | C3 | C8 | C12 | 1.1° | 0.0° |
| C7 | C3 | C8 | C1 | 176.6° | 180.0° |
| C7 | C3 | C8 | H8 | 178.9° | 180.0° |
| C3 | C7 | C11 | C15 | 1.0° | 0.3° |
| C3 | C7 | C11 | H11 | 178.9° | 179.8° |
| C7 | C3 | C1 | N4 | 146.0° | 137.2° |
| C7 | C3 | C1 | C2 | 28.9° | 43.0° |
| H7 | C7 | C3 | C8 | 179.1° | 179.9° |
| H7 | C7 | C11 | C15 | 179.0° | 180.0° |
| H7 | C7 | C11 | H11 | 1.0° | 0.1° |
| H7 | C7 | C3 | C1 | 2.4° | 0.0° |
| N9 | C6 | C2 | H6 | 180.0° | 179.8° |
| C6 | N9 | N4 | C1 | 2.1° | 0.2° |
| N9 | C6 | C2 | C1 | 0.8° | 0.3° |
| N9 | C6 | C2 | C5 | 179.4° | 179.8° |
| C6 | N9 | N4 | HN9 | 180.0° | 180.0° |
| C6 | C2 | C1 | C3 | 177.5° | 180.0° |
| C6 | C2 | C1 | N4 | 2.1° | 0.2° |
| C6 | C2 | C1 | C5 | 178.5° | 180.0° |
| C2 | C6 | N9 | N4 | 0.8° | 0.3° |
| C6 | C2 | C5 | C10 | 87.8° | 98.2° |
| C6 | C2 | C5 | H5 | 32.2° | 141.8° |
| C6 | C2 | C5 | H5A | 155.8° | 21.9° |
| C2 | C6 | N9 | HN9 | 179.2° | 179.7° |
| H6 | C6 | C2 | C1 | 179.2° | 180.0° |
| H6 | C6 | C2 | C5 | 0.6° | 0.0° |
| H6 | C6 | N9 | N4 | 179.2° | 180.0° |
| H6 | C6 | N9 | HN9 | 0.8° | 0.0° |
| C10 | C13 | C16 | H13 | 180.0° | 179.7° |
| C10 | C13 | C16 | N19 | 2.6° | 0.2° |
| C10 | C13 | C16 | H16 | 177.4° | 179.8° |
| C13 | C10 | C5 | C2 | 175.2° | 95.1° |
| C13 | C10 | C5 | C14 | 178.6° | 180.0° |
| C13 | C10 | C5 | H5 | 64.8° | 24.8° |
| C13 | C10 | C5 | H5A | 58.8° | 144.8° |
| C13 | C10 | C14 | C17 | 1.5° | 0.5° |
| C13 | C10 | C14 | H14 | 178.5° | 180.0° |
| C13 | C16 | N19 | H16 | 180.0° | 180.0° |
| C16 | C13 | C10 | C5 | 178.8° | 180.0° |
| C16 | C13 | C10 | C14 | 2.5° | 0.0° |
| C13 | C16 | N19 | C17 | 1.6° | 0.0° |
| H13 | C13 | C16 | N19 | 177.4° | 180.0° |
| H13 | C13 | C16 | H16 | 2.6° | 0.0° |
| H13 | C13 | C10 | C5 | 1.2° | 0.3° |
| H13 | C13 | C10 | C14 | 177.5° | 179.7° |
| C21 | C20 | O18 | H20 | 120.0° | 120.0° |
| C21 | C20 | O18 | H20A | 119.6° | 120.1° |
| C21 | C20 | H20 | H20A | 119.6° | 120.0° |
| C20 | C21 | N22 | C23 | 179.1° | 179.7° |
| C20 | C21 | C23 | C25 | 179.9° | 180.0° |
| C20 | C21 | C23 | H23 | 0.1° | 0.1° |
| C20 | C21 | N22 | C24 | 179.9° | 179.9° |
| C21 | C20 | O18 | C15 | 171.8° | 180.0° |
| O18 | C20 | H20 | H20A | 119.6° | 119.9° |
| O18 | C20 | C21 | N22 | 115.2° | 179.8° |
| O18 | C20 | C21 | C23 | 65.7° | 0.0° |
| C20 | O18 | C15 | C12 | 11.0° | 0.1° |
| C20 | O18 | C15 | C11 | 170.3° | 180.0° |
| H20 | C20 | C21 | N22 | 4.7° | 60.3° |
| H20 | C20 | C21 | C23 | 174.3° | 120.0° |
| H20 | C20 | O18 | C15 | 51.8° | 60.0° |
| H20A | C20 | C21 | N22 | 125.2° | 59.7° |
| H20A | C20 | C21 | C23 | 53.9° | 120.0° |
| H20A | C20 | O18 | C15 | 68.6° | 59.9° |
| C21 | N22 | C24 | C26 | 1.5° | 0.1° |
| N22 | C21 | C23 | C25 | 0.9° | 0.2° |
| N22 | C21 | C23 | H23 | 179.1° | 179.8° |
| C21 | N22 | C24 | C27 | 179.9° | 179.8° |
| C21 | C23 | C25 | C26 | 1.2° | 0.0° |
| C21 | C23 | C25 | H23 | 180.0° | 180.0° |
| C21 | C23 | C25 | H25 | 178.8° | 179.8° |
| C23 | C21 | N22 | C24 | 1.0° | 0.2° |
| C12 | C8 | C3 | H8 | 180.0° | 180.0° |
| C8 | C12 | C15 | O18 | 179.9° | 179.7° |
| C8 | C12 | C15 | H12 | 180.0° | 179.8° |
| C8 | C12 | C15 | C11 | 1.5° | 0.2° |
| C12 | C8 | C3 | C1 | 177.7° | 179.9° |
| C3 | C8 | C12 | C15 | 1.4° | 0.2° |
| C3 | C8 | C12 | H12 | 178.6° | 180.0° |
| C8 | C3 | C1 | N4 | 30.5° | 42.9° |
| C8 | C3 | C1 | C2 | 154.6° | 136.9° |
| H8 | C8 | C12 | C15 | 178.6° | 179.8° |
| H8 | C8 | C12 | H12 | 1.4° | 0.0° |
| H8 | C8 | C3 | C1 | 2.3° | 0.1° |
| C16 | N19 | C17 | C14 | 0.6° | 0.6° |
| C16 | N19 | C17 | H17 | 179.4° | 180.0° |
| H16 | C16 | N19 | C17 | 178.4° | 180.0° |
| C28 | C26 | C24 | C25 | 179.0° | 179.7° |
| C26 | C28 | C30 | C29 | 0.9° | 0.5° |
| C26 | C28 | C30 | H28 | 180.0° | 179.5° |
| C26 | C28 | C30 | H30 | 179.1° | 179.7° |
| C28 | C26 | C25 | C23 | 179.4° | 180.0° |
| C28 | C26 | C25 | H25 | 0.6° | 0.3° |
| C28 | C26 | C24 | C27 | 0.5° | 0.3° |
| C28 | C26 | C24 | N22 | 179.2° | 180.0° |
| C26 | C24 | C27 | C29 | 0.6° | 0.0° |
| C24 | C26 | C28 | C30 | 0.2° | 0.5° |
| C24 | C26 | C28 | H28 | 179.8° | 180.0° |
| C24 | C26 | C25 | C23 | 1.7° | 0.3° |
| C24 | C26 | C25 | H25 | 178.3° | 180.0° |
| C26 | C24 | C27 | N22 | 178.6° | 179.7° |
| C26 | C24 | C27 | H27 | 179.4° | 179.9° |
| C25 | C26 | C28 | C30 | 178.7° | 179.8° |
| C25 | C26 | C28 | H28 | 1.2° | 0.3° |
| C26 | C25 | C23 | H25 | 180.0° | 179.7° |
| C26 | C25 | C23 | H23 | 178.8° | 179.9° |
| C25 | C26 | C24 | C27 | 179.5° | 180.0° |
| C25 | C26 | C24 | N22 | 1.8° | 0.3° |
| C30 | C29 | C27 | H29 | 180.0° | 180.0° |
| C29 | C30 | C28 | H30 | 180.0° | 179.8° |
| C29 | C30 | C28 | H28 | 179.1° | 180.0° |
| C30 | C29 | C27 | C24 | 0.0° | 0.0° |
| C30 | C29 | C27 | H27 | 180.0° | 179.9° |
| C27 | C29 | C30 | C28 | 0.8° | 0.2° |
| C27 | C29 | C30 | H30 | 179.2° | 180.0° |
| C29 | C27 | C24 | H27 | 180.0° | 179.9° |
| C29 | C27 | C24 | N22 | 179.3° | 179.7° |
| H29 | C29 | C30 | C28 | 179.2° | 179.8° |
| H29 | C29 | C30 | H30 | 0.9° | 0.0° |
| H29 | C29 | C27 | C24 | 180.0° | 180.0° |
| H29 | C29 | C27 | H27 | 0.0° | 0.0° |
| H30 | C30 | C28 | H28 | 0.9° | 0.2° |
| H25 | C25 | C23 | H23 | 1.2° | 0.2° |
| N22 | C24 | C27 | H27 | 0.7° | 0.2° |
| O18 | C15 | C12 | C11 | 178.6° | 179.9° |
| O18 | C15 | C12 | H12 | 0.1° | 0.1° |
| O18 | C15 | C11 | H11 | 0.1° | 0.1° |
| C12 | C15 | C11 | H11 | 178.7° | 180.0° |
| C11 | C15 | C12 | H12 | 178.5° | 180.0° |
| C3 | C1 | N4 | C2 | 175.9° | 179.8° |
| C3 | C1 | C2 | C5 | 4.0° | 0.0° |
| C3 | C1 | N4 | N9 | 178.4° | 179.8° |
| N4 | C1 | C2 | C5 | 179.5° | 179.9° |
| C1 | N4 | N9 | HN9 | 177.9° | 179.8° |
| C2 | C1 | N4 | N9 | 2.5° | 0.0° |
| C1 | C2 | C5 | C10 | 93.9° | 81.8° |
| C1 | C2 | C5 | H5 | 146.0° | 38.2° |
| C1 | C2 | C5 | H5A | 22.4° | 158.1° |
| C2 | C5 | C10 | H5 | 120.0° | 120.0° |
| C2 | C5 | C10 | H5A | 116.4° | 120.0° |
| C2 | C5 | H5 | H5A | 116.8° | 120.0° |
| C2 | C5 | C10 | C14 | 6.2° | 84.9° |
| C10 | C5 | H5 | H5A | 116.8° | 120.0° |
| C5 | C10 | C14 | C17 | 179.9° | 179.5° |
| C5 | C10 | C14 | H14 | 0.1° | 0.0° |
| H5 | C5 | C10 | C14 | 113.8° | 155.1° |
| H5A | C5 | C10 | C14 | 122.6° | 35.2° |
| C10 | C14 | C17 | N19 | 0.5° | 0.8° |
| C10 | C14 | C17 | H14 | 180.0° | 179.5° |
| C10 | C14 | C17 | H17 | 179.4° | 179.7° |
| N19 | C17 | C14 | H17 | 180.0° | 179.5° |
| N19 | C17 | C14 | H14 | 179.5° | 179.7° |
| H17 | C17 | C14 | H14 | 0.5° | 0.3° |
