TZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.41Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.48Å | |
| N2 | C3 | doub | 1.31Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | doub | 1.31Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | sing | 1.33Å | 1.34Å | |
| C6 | N8 | doub | 1.33Å | 1.33Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| N8 | HN81 | sing | 0.97Å | 1.02Å | |
| N8 | HN82 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 103.6° | 106.3° |
| N2 | N1 | C6 | 128.8° | 126.9° |
| N1 | N2 | C3 | 110.3° | 106.8° |
| C5 | N1 | C6 | 127.6° | 126.9° |
| N1 | C5 | N4 | 110.7° | 108.0° |
| N1 | C5 | H5 | 125.4° | 126.0° |
| N1 | C6 | N7 | 122.4° | 120.0° |
| N1 | C6 | N8 | 121.3° | 120.0° |
| N2 | C3 | N4 | 107.9° | 109.1° |
| N2 | C3 | H3 | 126.2° | 125.5° |
| N4 | C3 | H3 | 125.9° | 125.4° |
| C3 | N4 | C5 | 107.6° | 109.8° |
| N4 | C5 | H5 | 124.0° | 126.0° |
| N7 | C6 | N8 | 116.3° | 120.0° |
| C6 | N7 | HN71 | 122.4° | 120.0° |
| C6 | N7 | HN72 | 107.7° | 120.0° |
| C6 | N8 | HN81 | 116.3° | 120.0° |
| C6 | N8 | HN82 | 121.2° | 120.0° |
| HN71 | N7 | HN72 | 107.6° | 120.0° |
| HN81 | N8 | HN82 | 122.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C5 | C6 | 179.7° | 179.7° |
| N1 | N2 | C3 | N4 | 0.1° | 0.4° |
| N1 | N2 | C3 | H3 | 179.9° | 179.8° |
| N2 | N1 | C5 | N4 | 0.0° | 0.3° |
| N2 | N1 | C5 | H5 | 180.0° | 179.8° |
| N2 | N1 | C6 | N7 | 8.3° | 179.7° |
| N2 | N1 | C6 | N8 | 171.7° | 0.4° |
| C5 | N1 | N2 | C3 | 0.1° | 0.4° |
| N1 | C5 | N4 | C3 | 0.1° | 0.1° |
| N1 | C5 | N4 | H5 | 180.0° | 179.9° |
| C5 | N1 | C6 | N7 | 172.1° | 0.1° |
| C5 | N1 | C6 | N8 | 8.0° | 180.0° |
| C6 | N1 | N2 | C3 | 179.7° | 179.9° |
| C6 | N1 | C5 | N4 | 179.7° | 180.0° |
| C6 | N1 | C5 | H5 | 0.2° | 0.1° |
| N1 | C6 | N7 | N8 | 180.0° | 180.0° |
| N1 | C6 | N7 | HN71 | 179.9° | 180.0° |
| N1 | C6 | N7 | HN72 | 54.7° | 0.3° |
| N1 | C6 | N8 | HN81 | 0.0° | 0.0° |
| N1 | C6 | N8 | HN82 | 179.9° | 180.0° |
| N2 | C3 | N4 | H3 | 180.0° | 179.8° |
| N2 | C3 | N4 | C5 | 0.1° | 0.2° |
| C3 | N4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | N4 | C5 | 179.9° | 180.0° |
| C6 | N7 | HN71 | HN72 | 125.3° | 179.7° |
| N7 | C6 | N8 | HN81 | 180.0° | 180.0° |
| N7 | C6 | N8 | HN82 | 0.1° | 0.0° |
| N8 | C6 | N7 | HN71 | 0.1° | 0.0° |
| N8 | C6 | N7 | HN72 | 125.2° | 179.7° |
| C6 | N8 | HN81 | HN82 | 179.9° | 180.0° |
