CK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7A | C3A | sing | 1.51Å | 1.51Å | |
| C7A | H7A1 | sing | 1.09Å | 1.11Å | |
| C7A | H7A2 | sing | 1.09Å | 1.11Å | |
| C7A | H7A3 | sing | 1.09Å | 1.12Å | |
| C3A | S4A | sing | 1.74Å | 1.71Å | Aromatic |
| C3A | N2A | doub | 1.31Å | 1.33Å | Aromatic |
| S4A | C5A | sing | 1.79Å | 1.74Å | Aromatic |
| N2A | C1A | sing | 1.31Å | 1.38Å | Aromatic |
| C1A | C6A | sing | 1.51Å | 1.52Å | |
| C1A | C5A | doub | 1.37Å | 1.40Å | Aromatic |
| C6A | H6A1 | sing | 1.09Å | 1.11Å | |
| C6A | H6A2 | sing | 1.09Å | 1.11Å | |
| C6A | H6A3 | sing | 1.09Å | 1.12Å | |
| C5A | C4 | sing | 1.48Å | 1.43Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.44Å | |
| N7 | C8 | sing | 1.38Å | 1.42Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | N9 | doub | 1.29Å | 1.27Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | O10 | sing | 1.42Å | 1.31Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3A | C7A | H7A1 | 120.1° | 109.5° |
| C3A | C7A | H7A2 | 108.4° | 109.5° |
| C3A | C7A | H7A3 | 108.4° | 109.5° |
| C7A | C3A | S4A | 120.1° | 128.8° |
| C7A | C3A | N2A | 124.1° | 128.9° |
| H7A1 | C7A | H7A2 | 108.5° | 109.4° |
| H7A1 | C7A | H7A3 | 108.4° | 109.5° |
| H7A2 | C7A | H7A3 | 101.6° | 109.4° |
| S4A | C3A | N2A | 115.8° | 102.4° |
| C3A | S4A | C5A | 89.9° | 97.4° |
| C3A | N2A | C1A | 109.9° | 121.7° |
| S4A | C5A | C1A | 108.7° | 100.6° |
| S4A | C5A | C4 | 116.5° | 129.7° |
| N2A | C1A | C6A | 116.9° | 121.0° |
| N2A | C1A | C5A | 115.7° | 118.0° |
| C6A | C1A | C5A | 127.5° | 121.0° |
| C1A | C6A | H6A1 | 116.9° | 109.5° |
| C1A | C6A | H6A2 | 109.6° | 109.5° |
| C1A | C6A | H6A3 | 109.5° | 109.5° |
| C1A | C5A | C4 | 134.7° | 129.7° |
| H6A1 | C6A | H6A2 | 109.5° | 109.4° |
| H6A1 | C6A | H6A3 | 109.5° | 109.5° |
| H6A2 | C6A | H6A3 | 100.6° | 109.5° |
| C5A | C4 | N3 | 118.7° | 120.6° |
| C5A | C4 | C5 | 122.6° | 120.5° |
| N3 | C4 | C5 | 118.7° | 118.9° |
| C4 | N3 | C2 | 119.4° | 120.6° |
| C4 | C5 | C6 | 117.6° | 118.4° |
| C4 | C5 | H5 | 121.6° | 120.8° |
| N3 | C2 | N1 | 125.7° | 121.8° |
| N3 | C2 | N7 | 113.9° | 119.1° |
| C6 | C5 | H5 | 120.8° | 120.8° |
| C5 | C6 | N1 | 120.9° | 119.4° |
| C5 | C6 | H6 | 122.6° | 120.3° |
| N1 | C6 | H6 | 116.5° | 120.3° |
| C6 | N1 | C2 | 117.8° | 121.0° |
| N1 | C2 | N7 | 120.4° | 119.1° |
| C2 | N7 | C8 | 129.1° | 120.0° |
| C2 | N7 | HN7 | 105.4° | 120.0° |
| C8 | N7 | HN7 | 105.3° | 120.0° |
| N7 | C8 | N9 | 121.7° | 120.0° |
| N7 | C8 | H8 | 125.0° | 120.0° |
| N9 | C8 | H8 | 113.3° | 120.0° |
| C8 | N9 | O10 | 128.6° | 120.0° |
| N9 | O10 | H10 | 128.6° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3A | C7A | H7A1 | H7A2 | 125.3° | 120.0° |
| C3A | C7A | H7A1 | H7A3 | 125.2° | 120.1° |
| C3A | C7A | H7A2 | H7A3 | 114.1° | 120.0° |
| C7A | C3A | S4A | N2A | 180.0° | 179.7° |
| C7A | C3A | S4A | C5A | 179.7° | 180.0° |
| C7A | C3A | N2A | C1A | 179.8° | 179.8° |
| H7A1 | C7A | H7A2 | H7A3 | 114.0° | 120.0° |
| H7A1 | C7A | C3A | S4A | 180.0° | 90.0° |
| H7A1 | C7A | C3A | N2A | 0.1° | 90.3° |
| H7A2 | C7A | C3A | S4A | 54.7° | 150.0° |
| H7A2 | C7A | C3A | N2A | 125.2° | 29.7° |
| H7A3 | C7A | C3A | S4A | 54.8° | 30.0° |
| H7A3 | C7A | C3A | N2A | 125.3° | 149.6° |
| S4A | C3A | N2A | C1A | 0.2° | 0.5° |
| C3A | S4A | C5A | C1A | 0.7° | 0.0° |
| C3A | S4A | C5A | C4 | 178.6° | 180.0° |
| N2A | C3A | S4A | C5A | 0.3° | 0.3° |
| C3A | N2A | C1A | C6A | 179.8° | 179.7° |
| C3A | N2A | C1A | C5A | 0.8° | 0.6° |
| S4A | C5A | C1A | N2A | 1.0° | 0.3° |
| S4A | C5A | C1A | C6A | 179.9° | 180.0° |
| S4A | C5A | C1A | C4 | 177.4° | 180.0° |
| S4A | C5A | C4 | N3 | 12.1° | 179.8° |
| S4A | C5A | C4 | C5 | 168.2° | 0.0° |
| N2A | C1A | C6A | C5A | 178.9° | 179.7° |
| N2A | C1A | C6A | H6A1 | 180.0° | 89.7° |
| N2A | C1A | C6A | H6A2 | 54.7° | 30.2° |
| N2A | C1A | C6A | H6A3 | 54.8° | 150.3° |
| N2A | C1A | C5A | C4 | 178.4° | 179.8° |
| C1A | C6A | H6A1 | H6A2 | 125.3° | 120.0° |
| C1A | C6A | H6A1 | H6A3 | 125.2° | 120.0° |
| C1A | C6A | H6A2 | H6A3 | 115.3° | 120.0° |
| C6A | C1A | C5A | C4 | 2.7° | 0.0° |
| C5A | C1A | C6A | H6A1 | 1.2° | 90.0° |
| C5A | C1A | C6A | H6A2 | 124.1° | 150.0° |
| C5A | C1A | C6A | H6A3 | 126.4° | 30.0° |
| C1A | C5A | C4 | N3 | 170.7° | 0.3° |
| C1A | C5A | C4 | C5 | 9.1° | 180.0° |
| H6A1 | C6A | H6A2 | H6A3 | 115.3° | 120.0° |
| C5A | C4 | N3 | C5 | 179.8° | 179.7° |
| C5A | C4 | N3 | C2 | 179.5° | 179.7° |
| C5A | C4 | C5 | C6 | 179.3° | 180.0° |
| C5A | C4 | C5 | H5 | 0.7° | 0.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.3° |
| N3 | C4 | C5 | H5 | 179.1° | 179.8° |
| C4 | N3 | C2 | N1 | 1.8° | 0.6° |
| C4 | N3 | C2 | N7 | 179.5° | 179.7° |
| C5 | C4 | N3 | C2 | 0.2° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| N3 | C2 | N1 | C6 | 2.0° | 0.3° |
| N3 | C2 | N1 | N7 | 177.5° | 179.7° |
| N3 | C2 | N7 | C8 | 55.5° | 175.2° |
| N3 | C2 | N7 | HN7 | 179.2° | 4.9° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.7° | 0.1° |
| H5 | C5 | C6 | N1 | 179.3° | 180.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.0° |
| C6 | N1 | C2 | N7 | 179.5° | 180.0° |
| H6 | C6 | N1 | C2 | 179.4° | 179.9° |
| N1 | C2 | N7 | C8 | 122.3° | 5.1° |
| N1 | C2 | N7 | HN7 | 2.9° | 174.8° |
| C2 | N7 | C8 | HN7 | 125.2° | 180.0° |
| C2 | N7 | C8 | N9 | 179.7° | 174.9° |
| C2 | N7 | C8 | H8 | 0.3° | 5.1° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | O10 | 0.4° | 5.1° |
| HN7 | N7 | C8 | N9 | 54.5° | 5.1° |
| HN7 | N7 | C8 | H8 | 125.5° | 174.8° |
| C8 | N9 | O10 | H10 | 180.0° | 180.0° |
| H8 | C8 | N9 | O10 | 179.6° | 174.9° |
