CK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7A | C3A | sing | 1.51Å | 1.53Å | |
| C7A | H7A1 | sing | 1.09Å | 1.12Å | |
| C7A | H7A2 | sing | 1.09Å | 1.11Å | |
| C7A | H7A3 | sing | 1.09Å | 1.11Å | |
| C3A | S4A | sing | 1.74Å | 1.66Å | Aromatic |
| C3A | N2A | doub | 1.31Å | 1.24Å | Aromatic |
| S4A | C5A | sing | 1.79Å | 1.74Å | Aromatic |
| N2A | C1A | sing | 1.31Å | 1.33Å | Aromatic |
| C1A | C6A | sing | 1.51Å | 1.41Å | |
| C1A | C5A | doub | 1.37Å | 1.31Å | Aromatic |
| C6A | H6A1 | sing | 1.09Å | 1.12Å | |
| C6A | H6A2 | sing | 1.09Å | 1.11Å | |
| C6A | H6A3 | sing | 1.09Å | 1.12Å | |
| C5A | C4 | sing | 1.48Å | 1.47Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.26Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.30Å | |
| 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) |
| C3A | C7A | H7A1 | 129.0° | 109.5° |
| C3A | C7A | H7A2 | 105.4° | 109.5° |
| C3A | C7A | H7A3 | 105.4° | 109.5° |
| C7A | C3A | S4A | 129.0° | 128.8° |
| C7A | C3A | N2A | 120.9° | 128.9° |
| H7A1 | C7A | H7A2 | 105.4° | 109.4° |
| H7A1 | C7A | H7A3 | 105.4° | 109.4° |
| H7A2 | C7A | H7A3 | 103.9° | 109.4° |
| S4A | C3A | N2A | 110.1° | 102.3° |
| C3A | S4A | C5A | 92.2° | 97.4° |
| C3A | N2A | C1A | 117.4° | 121.7° |
| S4A | C5A | C1A | 105.6° | 100.5° |
| S4A | C5A | C4 | 124.8° | 129.7° |
| N2A | C1A | C6A | 110.9° | 121.0° |
| N2A | C1A | C5A | 114.6° | 118.1° |
| C6A | C1A | C5A | 134.4° | 121.0° |
| C1A | C6A | H6A1 | 110.9° | 109.5° |
| C1A | C6A | H6A2 | 111.7° | 109.5° |
| C1A | C6A | H6A3 | 111.7° | 109.5° |
| C1A | C5A | C4 | 129.6° | 129.8° |
| H6A1 | C6A | H6A2 | 111.7° | 109.4° |
| H6A1 | C6A | H6A3 | 111.6° | 109.5° |
| H6A2 | C6A | H6A3 | 98.7° | 109.4° |
| C5A | C4 | N3 | 120.5° | 120.5° |
| C5A | C4 | C5 | 118.4° | 120.5° |
| N3 | C4 | C5 | 121.1° | 118.9° |
| C4 | N3 | C2 | 117.7° | 120.5° |
| C4 | C5 | C6 | 115.7° | 118.4° |
| C4 | C5 | H5 | 122.8° | 120.8° |
| N3 | C2 | N1 | 128.4° | 121.8° |
| N3 | C2 | N7 | 114.4° | 119.1° |
| C6 | C5 | H5 | 121.5° | 120.8° |
| C5 | C6 | N1 | 122.0° | 119.3° |
| C5 | C6 | H6 | 119.7° | 120.4° |
| N1 | C6 | H6 | 118.4° | 120.3° |
| C6 | N1 | C2 | 115.1° | 121.0° |
| N1 | C2 | N7 | 117.2° | 119.1° |
| C2 | N7 | HN71 | 114.4° | 120.0° |
| C2 | N7 | HN72 | 110.4° | 120.1° |
| HN71 | N7 | HN72 | 110.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3A | C7A | H7A1 | H7A2 | 125.2° | 120.1° |
| C3A | C7A | H7A1 | H7A3 | 125.2° | 120.0° |
| C3A | C7A | H7A2 | H7A3 | 110.6° | 120.0° |
| C7A | C3A | S4A | N2A | 179.1° | 179.7° |
| C7A | C3A | S4A | C5A | 179.7° | 179.9° |
| C7A | C3A | N2A | C1A | 179.7° | 179.9° |
| H7A1 | C7A | H7A2 | H7A3 | 110.6° | 119.9° |
| H7A1 | C7A | C3A | S4A | 180.0° | 180.0° |
| H7A1 | C7A | C3A | N2A | 1.0° | 0.3° |
| H7A2 | C7A | C3A | S4A | 54.8° | 60.0° |
| H7A2 | C7A | C3A | N2A | 126.2° | 119.7° |
| H7A3 | C7A | C3A | S4A | 54.8° | 60.0° |
| H7A3 | C7A | C3A | N2A | 124.2° | 120.3° |
| S4A | C3A | N2A | C1A | 0.5° | 0.4° |
| C3A | S4A | C5A | C1A | 1.7° | 0.0° |
| C3A | S4A | C5A | C4 | 178.9° | 180.0° |
| N2A | C3A | S4A | C5A | 1.3° | 0.2° |
| C3A | N2A | C1A | C6A | 179.2° | 179.8° |
| C3A | N2A | C1A | C5A | 0.9° | 0.5° |
| S4A | C5A | C1A | N2A | 1.7° | 0.2° |
| S4A | C5A | C1A | C6A | 179.4° | 180.0° |
| S4A | C5A | C1A | C4 | 179.4° | 180.0° |
| S4A | C5A | C4 | N3 | 140.8° | 179.8° |
| S4A | C5A | C4 | C5 | 37.4° | 0.0° |
| N2A | C1A | C6A | C5A | 177.8° | 179.7° |
| N2A | C1A | C6A | H6A1 | 180.0° | 89.7° |
| N2A | C1A | C6A | H6A2 | 54.7° | 30.3° |
| N2A | C1A | C6A | H6A3 | 54.8° | 150.2° |
| N2A | C1A | C5A | C4 | 178.9° | 179.8° |
| C1A | C6A | H6A1 | H6A2 | 125.3° | 120.0° |
| C1A | C6A | H6A1 | H6A3 | 125.2° | 120.1° |
| C1A | C6A | H6A2 | H6A3 | 117.6° | 120.0° |
| C6A | C1A | C5A | C4 | 1.2° | 0.1° |
| C5A | C1A | C6A | H6A1 | 2.3° | 90.0° |
| C5A | C1A | C6A | H6A2 | 123.0° | 150.0° |
| C5A | C1A | C6A | H6A3 | 127.5° | 30.1° |
| C1A | C5A | C4 | N3 | 39.9° | 0.3° |
| C1A | C5A | C4 | C5 | 141.9° | 179.9° |
| H6A1 | C6A | H6A2 | H6A3 | 117.5° | 120.0° |
| C5A | C4 | N3 | C5 | 178.2° | 179.8° |
| C5A | C4 | N3 | C2 | 179.4° | 179.8° |
| C5A | C4 | C5 | C6 | 180.0° | 180.0° |
| C5A | C4 | C5 | H5 | 0.0° | 0.0° |
| N3 | C4 | C5 | C6 | 1.8° | 0.2° |
| N3 | C4 | C5 | H5 | 178.2° | 179.8° |
| C4 | N3 | C2 | N1 | 2.0° | 0.4° |
| C4 | N3 | C2 | N7 | 175.5° | 179.7° |
| C5 | C4 | N3 | C2 | 2.4° | 0.4° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| N3 | C2 | N1 | C6 | 0.9° | 0.2° |
| N3 | C2 | N1 | N7 | 177.5° | 179.8° |
| N3 | C2 | N7 | HN71 | 180.0° | 179.7° |
| N3 | C2 | N7 | HN72 | 54.8° | 0.2° |
| C5 | C6 | N1 | H6 | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| H5 | C5 | C6 | N1 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.0° |
| C6 | N1 | C2 | N7 | 176.6° | 180.0° |
| H6 | C6 | N1 | C2 | 179.8° | 180.0° |
| N1 | C2 | N7 | HN71 | 2.2° | 0.1° |
| N1 | C2 | N7 | HN72 | 123.0° | 180.0° |
| C2 | N7 | HN71 | HN72 | 125.2° | 179.9° |
