CK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL7A | C3A | sing | 1.74Å | 1.66Å | |
| C3A | C4A | doub | 1.35Å | 1.45Å | Aromatic |
| C3A | S2A | sing | 1.78Å | 1.67Å | Aromatic |
| C4A | C5A | sing | 1.39Å | 1.44Å | Aromatic |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| S2A | C1A | sing | 1.79Å | 1.68Å | Aromatic |
| C1A | CL6A | sing | 1.74Å | 1.58Å | |
| C1A | C5A | doub | 1.37Å | 1.36Å | Aromatic |
| C5A | C4 | sing | 1.48Å | 1.47Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.30Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | doub | 1.33Å | 1.28Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.34Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL7A | C3A | C4A | 118.4° | 128.8° |
| CL7A | C3A | S2A | 126.0° | 128.8° |
| C4A | C3A | S2A | 115.6° | 102.3° |
| C3A | C4A | C5A | 108.5° | 119.1° |
| C3A | C4A | H4A | 126.3° | 120.5° |
| C3A | S2A | C1A | 87.8° | 98.3° |
| C5A | C4A | H4A | 125.2° | 120.4° |
| C4A | C5A | C1A | 108.2° | 118.3° |
| C4A | C5A | C4 | 120.4° | 120.9° |
| S2A | C1A | CL6A | 116.1° | 129.0° |
| S2A | C1A | C5A | 120.0° | 102.0° |
| CL6A | C1A | C5A | 123.9° | 129.0° |
| C1A | C5A | C4 | 131.4° | 120.8° |
| C5A | C4 | N3 | 124.1° | 120.5° |
| C5A | C4 | C5 | 119.6° | 120.5° |
| N3 | C4 | C5 | 116.2° | 119.0° |
| C4 | N3 | C2 | 121.4° | 120.6° |
| C4 | C5 | C6 | 119.7° | 118.4° |
| C4 | C5 | H5 | 120.9° | 120.8° |
| N3 | C2 | N1 | 125.3° | 121.7° |
| N3 | C2 | N7 | 118.3° | 119.2° |
| C6 | C5 | H5 | 119.4° | 120.7° |
| C5 | C6 | N1 | 116.8° | 119.3° |
| C5 | C6 | H6 | 122.3° | 120.3° |
| N1 | C6 | H6 | 120.8° | 120.3° |
| C6 | N1 | C2 | 120.4° | 121.0° |
| N1 | C2 | N7 | 116.0° | 119.1° |
| C2 | N7 | HN71 | 118.3° | 120.0° |
| C2 | N7 | HN72 | 109.0° | 120.0° |
| HN71 | N7 | HN72 | 109.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL7A | C3A | C4A | S2A | 179.9° | 180.0° |
| CL7A | C3A | C4A | C5A | 179.6° | 180.0° |
| CL7A | C3A | C4A | H4A | 0.4° | 0.0° |
| CL7A | C3A | S2A | C1A | 180.0° | 179.8° |
| C3A | C4A | C5A | H4A | 180.0° | 180.0° |
| C4A | C3A | S2A | C1A | 0.1° | 0.2° |
| C3A | C4A | C5A | C1A | 0.6° | 0.3° |
| C3A | C4A | C5A | C4 | 178.9° | 180.0° |
| S2A | C3A | C4A | C5A | 0.3° | 0.0° |
| S2A | C3A | C4A | H4A | 179.7° | 180.0° |
| C3A | S2A | C1A | CL6A | 180.0° | 180.0° |
| C3A | S2A | C1A | C5A | 0.5° | 0.3° |
| C4A | C5A | C1A | S2A | 0.8° | 0.3° |
| C4A | C5A | C1A | CL6A | 179.8° | 179.9° |
| C4A | C5A | C1A | C4 | 178.0° | 179.7° |
| C4A | C5A | C4 | N3 | 136.5° | 39.4° |
| C4A | C5A | C4 | C5 | 43.9° | 140.3° |
| H4A | C4A | C5A | C1A | 179.4° | 179.8° |
| H4A | C4A | C5A | C4 | 1.2° | 0.1° |
| S2A | C1A | CL6A | C5A | 179.4° | 179.7° |
| S2A | C1A | C5A | C4 | 178.7° | 180.0° |
| CL6A | C1A | C5A | C4 | 1.8° | 0.2° |
| C1A | C5A | C4 | N3 | 41.2° | 140.3° |
| C1A | C5A | C4 | C5 | 138.4° | 40.0° |
| C5A | C4 | N3 | C5 | 179.6° | 179.7° |
| C5A | C4 | N3 | C2 | 178.1° | 179.7° |
| C5A | C4 | C5 | C6 | 179.0° | 180.0° |
| C5A | C4 | C5 | H5 | 1.0° | 0.1° |
| N3 | C4 | C5 | C6 | 1.4° | 0.3° |
| N3 | C4 | C5 | H5 | 178.6° | 179.8° |
| C4 | N3 | C2 | N1 | 4.3° | 0.6° |
| C4 | N3 | C2 | N7 | 177.0° | 179.7° |
| C5 | C4 | N3 | C2 | 2.3° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 2.1° | 0.0° |
| C4 | C5 | C6 | H6 | 178.0° | 180.0° |
| N3 | C2 | N1 | C6 | 5.1° | 0.3° |
| N3 | C2 | N1 | N7 | 172.8° | 179.7° |
| N3 | C2 | N7 | HN71 | 179.9° | 179.7° |
| N3 | C2 | N7 | HN72 | 54.8° | 0.5° |
| C5 | C6 | N1 | H6 | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 3.8° | 0.0° |
| H5 | C5 | C6 | N1 | 177.9° | 180.0° |
| H5 | C5 | C6 | H6 | 2.0° | 0.0° |
| C6 | N1 | C2 | N7 | 177.9° | 180.0° |
| H6 | C6 | N1 | C2 | 176.3° | 179.9° |
| N1 | C2 | N7 | HN71 | 6.6° | 0.0° |
| N1 | C2 | N7 | HN72 | 118.6° | 179.8° |
| C2 | N7 | HN71 | HN72 | 125.2° | 179.8° |
