JKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.34Å | |
| C2 | F3 | sing | 1.40Å | 1.34Å | |
| C2 | F4 | sing | 1.40Å | 1.36Å | |
| C2 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | |
| C5 | C10 | doub | 1.36Å | 1.40Å | |
| C6 | C7 | doub | 1.35Å | 1.39Å | |
| C6 | C20 | sing | 1.51Å | 1.53Å | |
| C7 | N8 | sing | 1.36Å | 1.34Å | |
| C7 | C14 | sing | 1.52Å | 1.52Å | |
| N8 | C9 | sing | 1.34Å | 1.36Å | |
| C9 | C10 | sing | 1.41Å | 1.40Å | |
| C9 | O12 | doub | 1.22Å | 1.39Å | |
| C14 | C17 | sing | 1.54Å | 1.54Å | |
| C17 | C20 | sing | 1.54Å | 1.56Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F3 | 103.6° | 109.5° |
| F1 | C2 | F4 | 110.0° | 109.4° |
| F1 | C2 | C5 | 111.8° | 109.4° |
| F3 | C2 | F4 | 109.3° | 109.5° |
| F3 | C2 | C5 | 109.9° | 109.5° |
| F4 | C2 | C5 | 111.9° | 109.5° |
| C2 | C5 | C6 | 122.8° | 120.2° |
| C2 | C5 | C10 | 118.7° | 120.2° |
| C6 | C5 | C10 | 118.4° | 119.6° |
| C5 | C6 | C7 | 119.1° | 119.9° |
| C5 | C6 | C20 | 131.4° | 129.9° |
| C5 | C10 | C9 | 119.7° | 119.2° |
| C5 | C10 | H10 | 120.1° | 120.4° |
| C7 | C6 | C20 | 109.5° | 110.2° |
| C6 | C7 | N8 | 121.9° | 120.3° |
| C6 | C7 | C14 | 112.3° | 110.1° |
| C6 | C20 | C17 | 102.4° | 105.0° |
| C6 | C20 | H20 | 111.9° | 110.3° |
| C6 | C20 | H20A | 111.9° | 110.3° |
| N8 | C7 | C14 | 125.8° | 129.6° |
| C7 | N8 | C9 | 120.2° | 121.2° |
| C7 | N8 | HN8 | 119.9° | 119.4° |
| C7 | C14 | C17 | 101.6° | 105.1° |
| C7 | C14 | H14 | 112.2° | 110.3° |
| C7 | C14 | H14A | 112.2° | 110.4° |
| N8 | C9 | C10 | 120.6° | 120.0° |
| N8 | C9 | O12 | 120.3° | 120.0° |
| C9 | N8 | HN8 | 119.9° | 119.4° |
| C10 | C9 | O12 | 119.1° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.4° |
| C14 | C17 | C20 | 106.0° | 102.0° |
| C17 | C14 | H14 | 112.2° | 110.3° |
| C17 | C14 | H14A | 112.2° | 110.3° |
| C14 | C17 | H17 | 110.6° | 111.0° |
| C14 | C17 | H17A | 110.6° | 110.9° |
| C20 | C17 | H17 | 110.6° | 110.9° |
| C20 | C17 | H17A | 110.6° | 110.9° |
| C17 | C20 | H20 | 111.9° | 110.3° |
| C17 | C20 | H20A | 111.9° | 110.4° |
| H14 | C14 | H14A | 106.6° | 110.4° |
| H17 | C17 | H17A | 108.3° | 110.9° |
| H20 | C20 | H20A | 106.9° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F3 | F4 | 117.3° | 120.0° |
| F1 | C2 | F3 | C5 | 119.6° | 120.0° |
| F1 | C2 | F4 | C5 | 124.9° | 119.9° |
| F1 | C2 | C5 | C6 | 59.5° | 180.0° |
| F1 | C2 | C5 | C10 | 121.1° | 0.2° |
| F3 | C2 | F4 | C5 | 121.9° | 120.0° |
| F3 | C2 | C5 | C6 | 54.9° | 60.0° |
| F3 | C2 | C5 | C10 | 124.5° | 120.3° |
| F4 | C2 | C5 | C6 | 176.5° | 60.0° |
| F4 | C2 | C5 | C10 | 2.9° | 119.7° |
| C2 | C5 | C6 | C10 | 179.4° | 179.7° |
| C2 | C5 | C6 | C7 | 179.9° | 180.0° |
| C2 | C5 | C6 | C20 | 0.4° | 0.0° |
| C2 | C5 | C10 | C9 | 179.9° | 179.7° |
| C2 | C5 | C10 | H10 | 0.1° | 0.0° |
| C5 | C6 | C7 | C20 | 179.8° | 180.0° |
| C5 | C6 | C7 | N8 | 0.0° | 0.0° |
| C5 | C6 | C7 | C14 | 179.6° | 179.9° |
| C6 | C5 | C10 | C9 | 0.5° | 0.5° |
| C5 | C6 | C20 | C17 | 163.1° | 163.0° |
| C6 | C5 | C10 | H10 | 179.5° | 179.7° |
| C5 | C6 | C20 | H20 | 43.0° | 78.1° |
| C5 | C6 | C20 | H20A | 76.9° | 44.1° |
| C10 | C5 | C6 | C7 | 0.5° | 0.3° |
| C10 | C5 | C6 | C20 | 179.8° | 179.7° |
| C5 | C10 | C9 | N8 | 0.0° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C5 | C10 | C9 | O12 | 179.8° | 179.7° |
| C6 | C7 | N8 | C14 | 179.6° | 180.0° |
| C6 | C7 | N8 | C9 | 0.6° | 0.1° |
| C6 | C7 | C14 | C17 | 17.7° | 17.1° |
| C7 | C6 | C20 | C17 | 16.7° | 17.1° |
| C6 | C7 | N8 | HN8 | 179.4° | 179.9° |
| C6 | C7 | C14 | H14 | 102.3° | 135.9° |
| C6 | C7 | C14 | H14A | 137.7° | 101.8° |
| C7 | C6 | C20 | H20 | 136.7° | 101.8° |
| C7 | C6 | C20 | H20A | 103.3° | 136.0° |
| C20 | C6 | C7 | N8 | 179.7° | 180.0° |
| C20 | C6 | C7 | C14 | 0.6° | 0.0° |
| C6 | C20 | C17 | C14 | 27.3° | 26.0° |
| C6 | C20 | C17 | H20 | 120.0° | 118.9° |
| C6 | C20 | C17 | H20A | 120.0° | 118.8° |
| C6 | C20 | C17 | H17 | 147.3° | 92.2° |
| C6 | C20 | C17 | H17A | 92.7° | 144.1° |
| C6 | C20 | H20 | H20A | 122.8° | 122.1° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 0.5° | 0.3° |
| C7 | N8 | C9 | O12 | 179.3° | 179.9° |
| N8 | C7 | C14 | C17 | 162.6° | 162.9° |
| N8 | C7 | C14 | H14 | 77.4° | 44.1° |
| N8 | C7 | C14 | H14A | 42.6° | 78.2° |
| C14 | C7 | N8 | C9 | 179.1° | 179.9° |
| C7 | C14 | C17 | H14 | 120.0° | 118.8° |
| C7 | C14 | C17 | H14A | 120.0° | 118.9° |
| C7 | C14 | C17 | C20 | 27.3° | 26.0° |
| C14 | C7 | N8 | HN8 | 1.0° | 0.1° |
| C7 | C14 | H14 | H14A | 123.2° | 122.2° |
| C7 | C14 | C17 | H17 | 147.3° | 92.1° |
| C7 | C14 | C17 | H17A | 92.7° | 144.1° |
| N8 | C9 | C10 | O12 | 179.8° | 179.8° |
| N8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C10 | C9 | N8 | HN8 | 179.4° | 179.7° |
| O12 | C9 | N8 | HN8 | 0.7° | 0.1° |
| O12 | C9 | C10 | H10 | 0.2° | 0.1° |
| C14 | C17 | C20 | H17 | 120.0° | 118.2° |
| C14 | C17 | C20 | H17A | 120.0° | 118.1° |
| C17 | C14 | H14 | H14A | 123.2° | 122.2° |
| C14 | C17 | H17 | H17A | 121.4° | 123.7° |
| C14 | C17 | C20 | H20 | 147.3° | 92.9° |
| C14 | C17 | C20 | H20A | 92.6° | 144.8° |
| C20 | C17 | C14 | H14 | 92.7° | 144.8° |
| C20 | C17 | C14 | H14A | 147.3° | 92.9° |
| C20 | C17 | H17 | H17A | 121.4° | 123.7° |
| C17 | C20 | H20 | H20A | 122.9° | 122.3° |
| H14 | C14 | C17 | H17 | 27.3° | 26.7° |
| H14 | C14 | C17 | H17A | 147.3° | 97.0° |
| H14A | C14 | C17 | H17 | 92.7° | 148.9° |
| H14A | C14 | C17 | H17A | 27.3° | 25.2° |
| H17 | C17 | C20 | H20 | 92.6° | 148.9° |
| H17 | C17 | C20 | H20A | 27.4° | 26.6° |
| H17A | C17 | C20 | H20 | 27.4° | 25.2° |
| H17A | C17 | C20 | H20A | 147.4° | 97.1° |
