CK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.43Å | |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | C5A | sing | 1.48Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C5A | C1A | doub | 1.37Å | 1.41Å | Aromatic |
| C5A | S4A | sing | 1.79Å | 1.75Å | Aromatic |
| C1A | N2A | sing | 1.31Å | 1.38Å | Aromatic |
| C1A | C6A | sing | 1.51Å | 1.52Å | |
| N2A | C3A | doub | 1.32Å | 1.33Å | Aromatic |
| C3A | S4A | sing | 1.74Å | 1.70Å | Aromatic |
| C3A | C7A | sing | 1.51Å | 1.52Å | |
| C6A | H6A1 | sing | 1.09Å | 1.11Å | |
| C6A | H6A2 | sing | 1.09Å | 1.12Å | |
| C6A | H6A3 | sing | 1.09Å | 1.12Å | |
| C7A | H7A1 | sing | 1.09Å | 1.12Å | |
| C7A | H7A2 | sing | 1.09Å | 1.12Å | |
| C7A | H7A3 | sing | 1.09Å | 1.11Å | |
| N7 | C1B | sing | 1.40Å | 1.46Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C1B | C2B | doub | 1.39Å | 1.43Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.42Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.41Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | doub | 1.39Å | 1.44Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | sing | 1.39Å | 1.44Å | Aromatic |
| C4B | N7B | sing | 1.40Å | 1.50Å | |
| C5B | C6B | doub | 1.38Å | 1.41Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| N7B | C8B | sing | 1.46Å | 1.49Å | |
| N7B | C9B | sing | 1.46Å | 1.49Å | |
| C8B | H8B1 | sing | 1.09Å | 1.11Å | |
| C8B | H8B2 | sing | 1.09Å | 1.12Å | |
| C8B | H8B3 | sing | 1.09Å | 1.11Å | |
| C9B | H9B1 | sing | 1.09Å | 1.11Å | |
| C9B | H9B2 | sing | 1.09Å | 1.12Å | |
| C9B | H9B3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C5 | 121.5° | 119.3° |
| N1 | C6 | H6 | 116.6° | 120.4° |
| C6 | N1 | C2 | 118.1° | 121.0° |
| C5 | C6 | H6 | 121.9° | 120.3° |
| C6 | C5 | C4 | 116.3° | 118.4° |
| C6 | C5 | H5 | 121.1° | 120.8° |
| N1 | C2 | N3 | 124.8° | 121.8° |
| N1 | C2 | N7 | 115.6° | 119.1° |
| N3 | C2 | N7 | 119.6° | 119.1° |
| C2 | N3 | C4 | 120.7° | 120.5° |
| C2 | N7 | C1B | 136.0° | 120.0° |
| C2 | N7 | HN7 | 103.2° | 120.0° |
| N3 | C4 | C5 | 118.7° | 118.9° |
| N3 | C4 | C5A | 116.1° | 120.5° |
| C5 | C4 | C5A | 125.3° | 120.5° |
| C4 | C5 | H5 | 122.6° | 120.8° |
| C4 | C5A | C1A | 134.9° | 129.8° |
| C4 | C5A | S4A | 116.8° | 129.7° |
| C1A | C5A | S4A | 108.3° | 100.5° |
| C5A | C1A | N2A | 115.0° | 118.1° |
| C5A | C1A | C6A | 128.1° | 120.9° |
| C5A | S4A | C3A | 90.2° | 97.5° |
| N2A | C1A | C6A | 116.9° | 121.0° |
| C1A | N2A | C3A | 110.6° | 121.6° |
| C1A | C6A | H6A1 | 105.7° | 109.5° |
| C1A | C6A | H6A2 | 128.1° | 109.4° |
| C1A | C6A | H6A3 | 105.7° | 109.4° |
| N2A | C3A | S4A | 115.9° | 102.3° |
| N2A | C3A | C7A | 124.0° | 128.8° |
| S4A | C3A | C7A | 120.0° | 128.9° |
| C3A | C7A | H7A1 | 107.0° | 109.5° |
| C3A | C7A | H7A2 | 124.0° | 109.5° |
| C3A | C7A | H7A3 | 107.1° | 109.5° |
| H6A1 | C6A | H6A2 | 105.7° | 109.5° |
| H6A1 | C6A | H6A3 | 103.7° | 109.5° |
| H6A2 | C6A | H6A3 | 105.7° | 109.5° |
| H7A1 | C7A | H7A2 | 107.1° | 109.4° |
| H7A1 | C7A | H7A3 | 102.6° | 109.4° |
| H7A2 | C7A | H7A3 | 107.1° | 109.5° |
| C1B | N7 | HN7 | 103.1° | 120.0° |
| N7 | C1B | C2B | 123.2° | 120.0° |
| N7 | C1B | C6B | 117.7° | 120.0° |
| C2B | C1B | C6B | 119.2° | 120.0° |
| C1B | C2B | C3B | 120.5° | 120.0° |
| C1B | C2B | H2B | 120.4° | 120.0° |
| C1B | C6B | C5B | 120.5° | 120.0° |
| C1B | C6B | H6B | 120.0° | 120.0° |
| C3B | C2B | H2B | 119.1° | 120.0° |
| C2B | C3B | C4B | 121.0° | 120.0° |
| C2B | C3B | H3B | 118.5° | 120.0° |
| C4B | C3B | H3B | 120.4° | 120.0° |
| C3B | C4B | C5B | 117.6° | 120.0° |
| C3B | C4B | N7B | 120.9° | 120.1° |
| C5B | C4B | N7B | 121.5° | 120.0° |
| C4B | C5B | C6B | 121.2° | 120.0° |
| C4B | C5B | H5B | 120.3° | 120.0° |
| C4B | N7B | C8B | 122.7° | 120.1° |
| C4B | N7B | C9B | 122.5° | 120.0° |
| C6B | C5B | H5B | 118.4° | 120.0° |
| C5B | C6B | H6B | 119.5° | 120.0° |
| C8B | N7B | C9B | 114.7° | 120.0° |
| N7B | C8B | H8B1 | 107.5° | 109.5° |
| N7B | C8B | H8B2 | 122.7° | 109.4° |
| N7B | C8B | H8B3 | 107.5° | 109.4° |
| N7B | C9B | H9B1 | 107.6° | 109.5° |
| N7B | C9B | H9B2 | 122.5° | 109.4° |
| N7B | C9B | H9B3 | 107.6° | 109.5° |
| H8B1 | C8B | H8B2 | 107.5° | 109.5° |
| H8B1 | C8B | H8B3 | 102.3° | 109.5° |
| H8B2 | C8B | H8B3 | 107.5° | 109.5° |
| H9B1 | C9B | H9B2 | 107.6° | 109.5° |
| H9B1 | C9B | H9B3 | 102.2° | 109.5° |
| H9B2 | C9B | H9B3 | 107.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.3° |
| C6 | N1 | C2 | N7 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C5A | 180.0° | 180.0° |
| H6 | C6 | N1 | C2 | 179.9° | 180.0° |
| H6 | C6 | C5 | C4 | 179.9° | 180.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| N1 | C2 | N3 | N7 | 179.9° | 179.7° |
| N1 | C2 | N3 | C4 | 0.1° | 0.6° |
| N1 | C2 | N7 | C1B | 179.0° | 5.5° |
| N1 | C2 | N7 | HN7 | 53.8° | 174.4° |
| C2 | N3 | C4 | C5 | 0.3° | 0.6° |
| C2 | N3 | C4 | C5A | 180.0° | 179.7° |
| N3 | C2 | N7 | C1B | 0.9° | 174.1° |
| N3 | C2 | N7 | HN7 | 126.1° | 5.9° |
| N7 | C2 | N3 | C4 | 179.9° | 179.7° |
| C2 | N7 | C1B | HN7 | 125.2° | 179.9° |
| C2 | N7 | C1B | C2B | 1.5° | 33.5° |
| C2 | N7 | C1B | C6B | 178.6° | 146.7° |
| N3 | C4 | C5 | C5A | 179.7° | 179.7° |
| N3 | C4 | C5 | H5 | 179.7° | 179.8° |
| N3 | C4 | C5A | C1A | 167.0° | 0.1° |
| N3 | C4 | C5A | S4A | 12.9° | 179.7° |
| C5 | C4 | C5A | C1A | 13.3° | 179.8° |
| C5 | C4 | C5A | S4A | 166.7° | 0.0° |
| C5A | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | C5A | C1A | S4A | 179.9° | 179.8° |
| C4 | C5A | C1A | N2A | 180.0° | 179.7° |
| C4 | C5A | C1A | C6A | 0.1° | 0.2° |
| C4 | C5A | S4A | C3A | 179.9° | 179.9° |
| C5A | C1A | N2A | C6A | 180.0° | 179.5° |
| C5A | C1A | N2A | C3A | 0.0° | 0.5° |
| C1A | C5A | S4A | C3A | 0.1° | 0.2° |
| C5A | C1A | C6A | H6A1 | 54.7° | 90.5° |
| C5A | C1A | C6A | H6A2 | 180.0° | 29.5° |
| C5A | C1A | C6A | H6A3 | 54.8° | 149.4° |
| S4A | C5A | C1A | N2A | 0.1° | 0.4° |
| S4A | C5A | C1A | C6A | 179.9° | 179.9° |
| C5A | S4A | C3A | N2A | 0.2° | 0.0° |
| C5A | S4A | C3A | C7A | 179.9° | 179.9° |
| C1A | N2A | C3A | S4A | 0.1° | 0.3° |
| C1A | N2A | C3A | C7A | 179.9° | 179.7° |
| N2A | C1A | C6A | H6A1 | 125.2° | 90.0° |
| N2A | C1A | C6A | H6A2 | 0.0° | 150.0° |
| N2A | C1A | C6A | H6A3 | 125.3° | 30.1° |
| C6A | C1A | N2A | C3A | 180.0° | 180.0° |
| C1A | C6A | H6A1 | H6A2 | 138.1° | 120.0° |
| C1A | C6A | H6A1 | H6A3 | 110.9° | 120.0° |
| C1A | C6A | H6A2 | H6A3 | 125.2° | 119.9° |
| N2A | C3A | S4A | C7A | 180.0° | 179.9° |
| N2A | C3A | C7A | H7A1 | 54.7° | 0.1° |
| N2A | C3A | C7A | H7A2 | 180.0° | 120.0° |
| N2A | C3A | C7A | H7A3 | 54.7° | 119.9° |
| S4A | C3A | C7A | H7A1 | 125.2° | 180.0° |
| S4A | C3A | C7A | H7A2 | 0.0° | 60.1° |
| S4A | C3A | C7A | H7A3 | 125.3° | 60.0° |
| C3A | C7A | H7A1 | H7A2 | 135.0° | 120.0° |
| C3A | C7A | H7A1 | H7A3 | 112.5° | 120.0° |
| C3A | C7A | H7A2 | H7A3 | 125.3° | 120.1° |
| H6A1 | C6A | H6A2 | H6A3 | 109.5° | 120.1° |
| H7A1 | C7A | H7A2 | H7A3 | 109.5° | 119.9° |
| N7 | C1B | C2B | C6B | 179.8° | 179.9° |
| N7 | C1B | C2B | C3B | 179.9° | 179.9° |
| N7 | C1B | C2B | H2B | 0.1° | 0.1° |
| N7 | C1B | C6B | C5B | 179.7° | 179.7° |
| N7 | C1B | C6B | H6B | 0.3° | 0.1° |
| HN7 | N7 | C1B | C2B | 123.7° | 146.6° |
| HN7 | N7 | C1B | C6B | 56.1° | 33.3° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 0.0° | 0.0° |
| C1B | C2B | C3B | H3B | 180.0° | 180.0° |
| C2B | C1B | C6B | C5B | 0.4° | 0.2° |
| C2B | C1B | C6B | H6B | 179.5° | 180.0° |
| C6B | C1B | C2B | C3B | 0.3° | 0.1° |
| C6B | C1B | C2B | H2B | 179.7° | 180.0° |
| C1B | C6B | C5B | C4B | 0.2° | 0.5° |
| C1B | C6B | C5B | H6B | 180.0° | 179.8° |
| C1B | C6B | C5B | H5B | 179.8° | 179.9° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.2° | 0.3° |
| C2B | C3B | C4B | N7B | 179.7° | 180.0° |
| H2B | C2B | C3B | C4B | 180.0° | 180.0° |
| H2B | C2B | C3B | H3B | 0.0° | 0.0° |
| C3B | C4B | C5B | N7B | 179.9° | 179.7° |
| C3B | C4B | C5B | C6B | 0.1° | 0.5° |
| C3B | C4B | C5B | H5B | 179.9° | 180.0° |
| C3B | C4B | N7B | C8B | 180.0° | 180.0° |
| C3B | C4B | N7B | C9B | 0.1° | 0.0° |
| H3B | C3B | C4B | C5B | 179.8° | 179.8° |
| H3B | C3B | C4B | N7B | 0.3° | 0.1° |
| C4B | C5B | C6B | H5B | 180.0° | 179.5° |
| C4B | C5B | C6B | H6B | 179.7° | 179.7° |
| C5B | C4B | N7B | C8B | 0.0° | 0.3° |
| C5B | C4B | N7B | C9B | 179.9° | 179.7° |
| N7B | C4B | C5B | C6B | 179.8° | 179.8° |
| N7B | C4B | C5B | H5B | 0.2° | 0.3° |
| C4B | N7B | C8B | C9B | 179.9° | 180.0° |
| C4B | N7B | C8B | H8B1 | 54.8° | 180.0° |
| C4B | N7B | C8B | H8B2 | 180.0° | 60.0° |
| C4B | N7B | C8B | H8B3 | 54.8° | 60.0° |
| C4B | N7B | C9B | H9B1 | 54.7° | 180.0° |
| C4B | N7B | C9B | H9B2 | 180.0° | 60.0° |
| C4B | N7B | C9B | H9B3 | 54.7° | 60.0° |
| H5B | C5B | C6B | H6B | 0.3° | 0.2° |
| N7B | C8B | H8B1 | H8B2 | 133.9° | 120.0° |
| N7B | C8B | H8B1 | H8B3 | 113.1° | 119.9° |
| N7B | C8B | H8B2 | H8B3 | 125.3° | 119.9° |
| C8B | N7B | C9B | H9B1 | 125.2° | 0.0° |
| C8B | N7B | C9B | H9B2 | 0.1° | 120.0° |
| C8B | N7B | C9B | H9B3 | 125.4° | 120.0° |
| C9B | N7B | C8B | H8B1 | 125.3° | 0.1° |
| C9B | N7B | C8B | H8B2 | 0.1° | 120.0° |
| C9B | N7B | C8B | H8B3 | 125.2° | 120.0° |
| N7B | C9B | H9B1 | H9B2 | 133.8° | 120.0° |
| N7B | C9B | H9B1 | H9B3 | 113.1° | 120.0° |
| N7B | C9B | H9B2 | H9B3 | 125.3° | 120.0° |
| H8B1 | C8B | H8B2 | H8B3 | 109.5° | 120.1° |
| H9B1 | C9B | H9B2 | H9B3 | 109.4° | 120.0° |
