KXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H7 | 118.2° | 119.5° |
| N | C4 | C5 | 123.3° | 120.7° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C2 | C3 | H7 | 118.2° | 119.5° |
| C3 | C2 | H8 | 120.2° | 120.4° |
| C4 | C5 | C1 | 118.8° | 119.0° |
| C4 | C5 | N1 | 121.2° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.6° |
| C2 | C1 | C5 | 117.3° | 118.4° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H8 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.9° | 120.5° |
| C5 | C1 | C | 122.1° | 120.8° |
| C5 | N1 | C6 | 125.4° | 120.0° |
| C5 | N1 | H1 | 117.3° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| N1 | C6 | O | 124.1° | 120.0° |
| N1 | C6 | C7 | 114.0° | 120.0° |
| C6 | N1 | H1 | 117.3° | 120.0° |
| O | C6 | C7 | 121.9° | 120.0° |
| C6 | C7 | C8 | 110.9° | 109.5° |
| C6 | C7 | H3 | 109.1° | 109.5° |
| C6 | C7 | H4 | 109.1° | 109.5° |
| C10 | C9 | C8 | 120.8° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C10 | C9 | H14 | 119.6° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | C13 | 118.9° | 120.0° |
| C8 | C9 | H14 | 119.6° | 119.9° |
| C7 | C8 | C13 | 120.2° | 120.0° |
| C8 | C7 | H3 | 109.1° | 109.5° |
| C8 | C7 | H4 | 109.1° | 109.5° |
| C10 | C11 | C12 | 119.3° | 119.9° |
| C11 | C10 | H5 | 119.9° | 119.9° |
| C10 | C11 | H13 | 120.4° | 120.0° |
| C8 | C13 | C12 | 120.4° | 120.0° |
| C8 | C13 | H6 | 119.8° | 120.1° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | O1 | 120.9° | 120.0° |
| C12 | C11 | H13 | 120.3° | 120.1° |
| C13 | C12 | O1 | 118.7° | 120.1° |
| C12 | C13 | H6 | 119.8° | 120.0° |
| C12 | O1 | H12 | 109.5° | 114.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | N | C4 | C5 | 0.4° | 0.0° |
| N | C3 | C2 | C1 | 0.7° | 0.3° |
| C3 | N | C4 | H2 | 179.6° | 179.7° |
| N | C3 | C2 | H8 | 179.3° | 179.9° |
| C4 | N | C3 | C2 | 1.1° | 0.0° |
| N | C4 | C5 | H2 | 180.0° | 179.6° |
| N | C4 | C5 | C1 | 0.6° | 0.3° |
| N | C4 | C5 | N1 | 179.7° | 179.7° |
| C4 | N | C3 | H7 | 179.0° | 180.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.8° |
| C3 | C2 | C1 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C | 177.4° | 180.0° |
| C4 | C5 | C1 | C2 | 0.9° | 0.5° |
| C4 | C5 | C1 | N1 | 179.1° | 180.0° |
| C4 | C5 | C1 | C | 176.7° | 180.0° |
| C4 | C5 | N1 | C6 | 67.5° | 24.8° |
| C4 | C5 | N1 | H1 | 112.5° | 155.0° |
| C2 | C1 | C5 | C | 177.7° | 179.5° |
| C2 | C1 | C5 | N1 | 180.0° | 179.5° |
| C1 | C2 | C3 | H7 | 179.3° | 179.7° |
| C2 | C1 | C | H9 | 91.2° | 89.5° |
| C2 | C1 | C | H10 | 148.8° | 30.5° |
| C2 | C1 | C | H11 | 28.8° | 150.6° |
| C1 | C5 | N1 | C6 | 111.6° | 155.2° |
| C1 | C5 | N1 | H1 | 68.4° | 25.1° |
| C1 | C5 | C4 | H2 | 179.4° | 179.9° |
| C5 | C1 | C2 | H8 | 179.7° | 179.7° |
| C5 | C1 | C | H9 | 91.2° | 90.0° |
| C5 | C1 | C | H10 | 28.8° | 150.0° |
| C5 | C1 | C | H11 | 148.8° | 30.0° |
| N1 | C5 | C1 | C | 2.4° | 0.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.8° |
| C5 | N1 | C6 | O | 8.8° | 5.6° |
| C5 | N1 | C6 | C7 | 171.5° | 174.4° |
| N1 | C5 | C4 | H2 | 0.3° | 0.1° |
| C | C1 | C2 | H8 | 2.6° | 0.2° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| N1 | C6 | O | C7 | 179.7° | 180.0° |
| N1 | C6 | C7 | C8 | 178.1° | 180.0° |
| N1 | C6 | C7 | H3 | 57.9° | 60.0° |
| N1 | C6 | C7 | H4 | 61.7° | 60.0° |
| O | C6 | C7 | C8 | 1.7° | 0.0° |
| O | C6 | N1 | H1 | 171.2° | 174.6° |
| O | C6 | C7 | H3 | 121.9° | 120.0° |
| O | C6 | C7 | H4 | 118.5° | 120.0° |
| C6 | C7 | C8 | C9 | 88.7° | 90.2° |
| C6 | C7 | C8 | H3 | 120.2° | 120.0° |
| C6 | C7 | C8 | H4 | 120.2° | 120.0° |
| C6 | C7 | C8 | C13 | 90.0° | 89.9° |
| C7 | C6 | N1 | H1 | 8.5° | 5.4° |
| C6 | C7 | H3 | H4 | 119.4° | 120.0° |
| C10 | C9 | C8 | H14 | 180.0° | 179.6° |
| C10 | C9 | C8 | C7 | 177.5° | 179.8° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | C13 | 1.1° | 0.4° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C9 | C10 | C11 | H13 | 179.5° | 180.0° |
| C9 | C8 | C7 | C13 | 178.7° | 179.8° |
| C8 | C9 | C10 | C11 | 0.7° | 0.4° |
| C9 | C8 | C13 | C12 | 0.3° | 0.1° |
| C9 | C8 | C7 | H3 | 151.1° | 149.8° |
| C9 | C8 | C7 | H4 | 31.5° | 29.8° |
| C8 | C9 | C10 | H5 | 179.2° | 179.7° |
| C9 | C8 | C13 | H6 | 179.8° | 179.8° |
| C7 | C8 | C13 | C12 | 178.4° | 179.9° |
| C8 | C7 | H3 | H4 | 119.3° | 120.0° |
| C7 | C8 | C13 | H6 | 1.5° | 0.0° |
| C7 | C8 | C9 | H14 | 2.5° | 0.2° |
| C10 | C11 | C12 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | O1 | 177.3° | 180.0° |
| C11 | C10 | C9 | H14 | 179.2° | 180.0° |
| C8 | C13 | C12 | C11 | 1.0° | 0.1° |
| C8 | C13 | C12 | H6 | 180.0° | 179.9° |
| C8 | C13 | C12 | O1 | 177.7° | 180.0° |
| C13 | C8 | C7 | H3 | 30.2° | 30.0° |
| C13 | C8 | C7 | H4 | 149.8° | 150.1° |
| C13 | C8 | C9 | H14 | 178.8° | 180.0° |
| C11 | C12 | C13 | O1 | 178.7° | 180.0° |
| C12 | C11 | C10 | H5 | 179.5° | 180.0° |
| C11 | C12 | C13 | H6 | 179.0° | 180.0° |
| C11 | C12 | O1 | H12 | 180.0° | 90.0° |
| C13 | C12 | O1 | H12 | 1.3° | 90.0° |
| C13 | C12 | C11 | H13 | 178.6° | 179.7° |
| O1 | C12 | C13 | H6 | 2.3° | 0.0° |
| O1 | C12 | C11 | H13 | 2.7° | 0.3° |
| H5 | C10 | C11 | H13 | 0.5° | 0.2° |
| H5 | C10 | C9 | H14 | 0.8° | 0.1° |
| H7 | C3 | C2 | H8 | 0.7° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
