CK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F8B | C7B | sing | 1.40Å | 1.41Å | |
| C7B | F1B | sing | 1.40Å | 1.41Å | |
| C7B | F9B | sing | 1.40Å | 1.40Å | |
| C7B | C4B | sing | 1.51Å | 1.60Å | |
| C4B | C5B | sing | 1.38Å | 1.45Å | Aromatic |
| C4B | C3B | doub | 1.38Å | 1.46Å | Aromatic |
| C5B | C6B | doub | 1.38Å | 1.44Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | C1B | sing | 1.39Å | 1.50Å | Aromatic |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| C3B | C2B | sing | 1.38Å | 1.41Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C2B | C1B | doub | 1.39Å | 1.43Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C1B | N7 | sing | 1.40Å | 1.48Å | |
| N7 | C2 | sing | 1.38Å | 1.45Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C2 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.41Å | Aromatic |
| C4 | C5A | sing | 1.48Å | 1.44Å | Aromatic |
| C5A | S4A | sing | 1.79Å | 1.80Å | Aromatic |
| C5A | C1A | doub | 1.37Å | 1.42Å | Aromatic |
| S4A | C3A | sing | 1.74Å | 1.68Å | Aromatic |
| C1A | C6A | sing | 1.51Å | 1.55Å | |
| C1A | N2A | sing | 1.31Å | 1.41Å | Aromatic |
| C6A | H6A1 | sing | 1.09Å | 1.11Å | |
| C6A | H6A2 | sing | 1.09Å | 1.12Å | |
| C6A | H6A3 | sing | 1.09Å | 1.11Å | |
| N2A | C3A | doub | 1.31Å | 1.36Å | Aromatic |
| C3A | C7A | sing | 1.51Å | 1.50Å | |
| C7A | H7A1 | sing | 1.09Å | 1.11Å | |
| C7A | H7A2 | sing | 1.09Å | 1.11Å | |
| C7A | H7A3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F8B | C7B | F1B | 109.0° | 109.5° |
| F8B | C7B | F9B | 110.0° | 109.4° |
| F8B | C7B | C4B | 107.9° | 109.4° |
| F1B | C7B | F9B | 110.0° | 109.5° |
| F1B | C7B | C4B | 110.5° | 109.5° |
| F9B | C7B | C4B | 109.5° | 109.5° |
| C7B | C4B | C5B | 120.5° | 119.9° |
| C7B | C4B | C3B | 120.1° | 120.0° |
| C5B | C4B | C3B | 119.4° | 120.1° |
| C4B | C5B | C6B | 119.8° | 120.1° |
| C4B | C5B | H5B | 120.6° | 120.0° |
| C4B | C3B | C2B | 121.0° | 120.1° |
| C4B | C3B | H3B | 121.2° | 119.9° |
| C6B | C5B | H5B | 119.6° | 120.0° |
| C5B | C6B | C1B | 120.0° | 119.9° |
| C5B | C6B | H6B | 117.9° | 120.0° |
| C1B | C6B | H6B | 122.1° | 120.1° |
| C6B | C1B | C2B | 118.4° | 119.8° |
| C6B | C1B | N7 | 120.6° | 120.1° |
| C2B | C3B | H3B | 117.8° | 120.0° |
| C3B | C2B | C1B | 121.4° | 120.0° |
| C3B | C2B | H2B | 118.6° | 120.0° |
| C1B | C2B | H2B | 120.0° | 120.0° |
| C2B | C1B | N7 | 121.0° | 120.1° |
| C1B | N7 | C2 | 143.0° | 120.0° |
| C1B | N7 | HN7 | 101.0° | 120.0° |
| C2 | N7 | HN7 | 101.0° | 120.0° |
| N7 | C2 | N1 | 116.9° | 119.2° |
| N7 | C2 | N3 | 122.2° | 119.1° |
| N1 | C2 | N3 | 120.9° | 121.6° |
| C2 | N1 | C6 | 119.1° | 121.1° |
| C2 | N3 | C4 | 123.9° | 120.6° |
| N1 | C6 | C5 | 124.5° | 119.3° |
| N1 | C6 | H6 | 116.1° | 120.4° |
| C5 | C6 | H6 | 119.4° | 120.4° |
| C6 | C5 | C4 | 114.3° | 118.5° |
| C6 | C5 | H5 | 121.9° | 120.8° |
| C4 | C5 | H5 | 123.8° | 120.8° |
| C5 | C4 | N3 | 117.4° | 118.9° |
| C5 | C4 | C5A | 126.5° | 120.6° |
| N3 | C4 | C5A | 116.1° | 120.6° |
| C4 | C5A | S4A | 115.3° | 129.7° |
| C4 | C5A | C1A | 137.1° | 129.7° |
| S4A | C5A | C1A | 107.6° | 100.5° |
| C5A | S4A | C3A | 90.1° | 97.5° |
| C5A | C1A | C6A | 126.9° | 121.0° |
| C5A | C1A | N2A | 115.3° | 118.0° |
| S4A | C3A | N2A | 117.7° | 102.3° |
| S4A | C3A | C7A | 114.5° | 128.9° |
| C6A | C1A | N2A | 117.9° | 121.0° |
| C1A | C6A | H6A1 | 126.9° | 109.5° |
| C1A | C6A | H6A2 | 106.1° | 109.5° |
| C1A | C6A | H6A3 | 106.1° | 109.5° |
| C1A | N2A | C3A | 109.3° | 121.6° |
| H6A1 | C6A | H6A2 | 106.1° | 109.4° |
| H6A1 | C6A | H6A3 | 106.1° | 109.4° |
| H6A2 | C6A | H6A3 | 103.3° | 109.4° |
| N2A | C3A | C7A | 127.8° | 128.8° |
| C3A | C7A | H7A1 | 114.5° | 109.5° |
| C3A | C7A | H7A2 | 110.4° | 109.5° |
| C3A | C7A | H7A3 | 110.3° | 109.4° |
| H7A1 | C7A | H7A2 | 110.4° | 109.4° |
| H7A1 | C7A | H7A3 | 110.4° | 109.5° |
| H7A2 | C7A | H7A3 | 99.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F8B | C7B | F1B | F9B | 120.7° | 120.0° |
| F8B | C7B | F1B | C4B | 118.3° | 119.9° |
| F8B | C7B | F9B | C4B | 118.4° | 120.0° |
| F8B | C7B | C4B | C5B | 138.8° | 180.0° |
| F8B | C7B | C4B | C3B | 40.3° | 0.0° |
| F1B | C7B | F9B | C4B | 121.6° | 120.0° |
| F1B | C7B | C4B | C5B | 19.8° | 60.1° |
| F1B | C7B | C4B | C3B | 159.3° | 120.0° |
| F9B | C7B | C4B | C5B | 101.6° | 60.0° |
| F9B | C7B | C4B | C3B | 79.3° | 119.9° |
| C7B | C4B | C5B | C3B | 179.1° | 179.9° |
| C7B | C4B | C5B | C6B | 178.6° | 180.0° |
| C7B | C4B | C5B | H5B | 1.4° | 0.1° |
| C7B | C4B | C3B | C2B | 178.5° | 179.7° |
| C7B | C4B | C3B | H3B | 1.5° | 0.1° |
| C4B | C5B | C6B | H5B | 179.9° | 180.0° |
| C4B | C5B | C6B | C1B | 0.2° | 0.0° |
| C4B | C5B | C6B | H6B | 179.8° | 179.9° |
| C5B | C4B | C3B | C2B | 0.6° | 0.2° |
| C5B | C4B | C3B | H3B | 179.4° | 180.0° |
| C3B | C4B | C5B | C6B | 0.5° | 0.1° |
| C3B | C4B | C5B | H5B | 179.5° | 180.0° |
| C4B | C3B | C2B | H3B | 180.0° | 179.8° |
| C4B | C3B | C2B | C1B | 0.0° | 0.5° |
| C4B | C3B | C2B | H2B | 179.9° | 180.0° |
| C5B | C6B | C1B | H6B | 179.9° | 179.9° |
| C5B | C6B | C1B | C2B | 0.7° | 0.3° |
| C5B | C6B | C1B | N7 | 178.6° | 180.0° |
| H5B | C5B | C6B | C1B | 179.9° | 180.0° |
| H5B | C5B | C6B | H6B | 0.2° | 0.1° |
| C6B | C1B | C2B | C3B | 0.7° | 0.6° |
| C6B | C1B | C2B | N7 | 179.3° | 179.7° |
| C6B | C1B | C2B | H2B | 179.3° | 180.0° |
| C6B | C1B | N7 | C2 | 178.7° | 146.4° |
| C6B | C1B | N7 | HN7 | 53.4° | 33.6° |
| H6B | C6B | C1B | C2B | 179.2° | 179.8° |
| H6B | C6B | C1B | N7 | 1.5° | 0.1° |
| C3B | C2B | C1B | H2B | 179.9° | 179.4° |
| C3B | C2B | C1B | N7 | 178.6° | 179.7° |
| H3B | C3B | C2B | C1B | 180.0° | 179.7° |
| H3B | C3B | C2B | H2B | 0.1° | 0.3° |
| C2B | C1B | N7 | C2 | 0.6° | 33.9° |
| C2B | C1B | N7 | HN7 | 125.8° | 146.1° |
| H2B | C2B | C1B | N7 | 1.4° | 0.3° |
| C1B | N7 | C2 | HN7 | 125.3° | 180.0° |
| C1B | N7 | C2 | N1 | 179.6° | 5.5° |
| C1B | N7 | C2 | N3 | 0.2° | 174.8° |
| N7 | C2 | N1 | N3 | 179.8° | 179.7° |
| N7 | C2 | N1 | C6 | 179.7° | 180.0° |
| N7 | C2 | N3 | C4 | 179.9° | 179.8° |
| HN7 | N7 | C2 | N1 | 54.3° | 174.4° |
| HN7 | N7 | C2 | N3 | 125.5° | 5.3° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | H6 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.6° |
| N3 | C2 | N1 | C6 | 0.1° | 0.3° |
| C2 | N3 | C4 | C5 | 0.3° | 0.5° |
| C2 | N3 | C4 | C5A | 179.6° | 179.8° |
| N1 | C6 | C5 | H6 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.2° |
| C6 | C5 | C4 | C5A | 179.6° | 180.0° |
| H6 | C6 | C5 | C4 | 180.0° | 180.0° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
| C5 | C4 | N3 | C5A | 179.9° | 179.7° |
| C5 | C4 | C5A | S4A | 179.7° | 0.0° |
| C5 | C4 | C5A | C1A | 0.1° | 180.0° |
| H5 | C5 | C4 | N3 | 179.8° | 179.8° |
| H5 | C5 | C4 | C5A | 0.3° | 0.0° |
| N3 | C4 | C5A | S4A | 0.1° | 179.8° |
| N3 | C4 | C5A | C1A | 180.0° | 0.3° |
| C4 | C5A | S4A | C1A | 179.9° | 180.0° |
| C4 | C5A | S4A | C3A | 179.7° | 180.0° |
| C4 | C5A | C1A | C6A | 0.3° | 0.0° |
| C4 | C5A | C1A | N2A | 179.7° | 179.8° |
| S4A | C5A | C1A | C6A | 179.6° | 180.0° |
| S4A | C5A | C1A | N2A | 0.4° | 0.2° |
| C5A | S4A | C3A | N2A | 0.2° | 0.2° |
| C5A | S4A | C3A | C7A | 179.7° | 180.0° |
| C1A | C5A | S4A | C3A | 0.3° | 0.0° |
| C5A | C1A | C6A | N2A | 179.9° | 179.8° |
| C5A | C1A | C6A | H6A1 | 180.0° | 90.0° |
| C5A | C1A | C6A | H6A2 | 54.7° | 150.0° |
| C5A | C1A | C6A | H6A3 | 54.7° | 30.0° |
| C5A | C1A | N2A | C3A | 0.3° | 0.5° |
| S4A | C3A | N2A | C1A | 0.0° | 0.4° |
| S4A | C3A | N2A | C7A | 179.9° | 179.7° |
| S4A | C3A | C7A | H7A1 | 180.0° | 180.0° |
| S4A | C3A | C7A | H7A2 | 54.7° | 60.0° |
| S4A | C3A | C7A | H7A3 | 54.8° | 60.0° |
| C1A | C6A | H6A1 | H6A2 | 125.3° | 120.1° |
| C1A | C6A | H6A1 | H6A3 | 125.3° | 120.0° |
| C1A | C6A | H6A2 | H6A3 | 111.4° | 120.0° |
| C6A | C1A | N2A | C3A | 179.7° | 179.8° |
| N2A | C1A | C6A | H6A1 | 0.1° | 89.8° |
| N2A | C1A | C6A | H6A2 | 125.3° | 30.3° |
| N2A | C1A | C6A | H6A3 | 125.2° | 150.2° |
| C1A | N2A | C3A | C7A | 179.9° | 179.8° |
| H6A1 | C6A | H6A2 | H6A3 | 111.4° | 119.9° |
| N2A | C3A | C7A | H7A1 | 0.1° | 0.3° |
| N2A | C3A | C7A | H7A2 | 125.2° | 119.7° |
| N2A | C3A | C7A | H7A3 | 125.3° | 120.4° |
| C3A | C7A | H7A1 | H7A2 | 125.3° | 120.0° |
| C3A | C7A | H7A1 | H7A3 | 125.2° | 120.0° |
| C3A | C7A | H7A2 | H7A3 | 116.2° | 119.9° |
| H7A1 | C7A | H7A2 | H7A3 | 116.2° | 120.0° |
