XIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.41Å | 1.24Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | C2 | sing | 1.38Å | 1.34Å | |
| C6 | N7 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | N8 | sing | 1.40Å | 1.34Å | |
| N7 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H41N | sing | 0.97Å | 1.00Å | |
| N4 | H42N | sing | 0.97Å | 1.00Å | |
| N8 | H81N | sing | 0.97Å | 1.00Å | |
| N8 | H82N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C6 | 109.3° | 107.0° |
| N1 | N2 | C2 | 107.4° | 106.4° |
| N1 | N2 | H2 | 126.3° | 126.8° |
| N1 | C6 | N7 | 109.9° | 108.9° |
| N1 | C6 | N8 | 124.7° | 125.5° |
| N2 | C2 | N4 | 123.8° | 126.0° |
| N2 | C2 | N7 | 110.9° | 108.0° |
| C2 | N2 | H2 | 126.3° | 126.8° |
| N4 | C2 | N7 | 125.4° | 126.0° |
| C2 | N4 | H41N | 109.5° | 120.0° |
| C2 | N4 | H42N | 109.5° | 120.0° |
| N7 | C6 | N8 | 125.4° | 125.6° |
| C6 | N7 | C2 | 102.5° | 109.7° |
| C6 | N8 | H81N | 109.5° | 120.0° |
| C6 | N8 | H82N | 109.4° | 119.9° |
| H41N | N4 | H42N | 109.4° | 120.0° |
| H81N | N8 | H82N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C2 | H2 | 180.0° | 180.0° |
| N1 | N2 | C2 | N4 | 179.8° | 180.0° |
| N2 | N1 | C6 | N7 | 0.1° | 0.0° |
| N2 | N1 | C6 | N8 | 179.9° | 180.0° |
| N1 | N2 | C2 | N7 | 0.2° | 0.0° |
| C6 | N1 | N2 | C2 | 0.1° | 0.0° |
| N1 | C6 | N7 | N8 | 180.0° | 180.0° |
| N1 | C6 | N7 | C2 | 0.2° | 0.0° |
| C6 | N1 | N2 | H2 | 180.0° | 180.0° |
| N1 | C6 | N8 | H81N | 170.4° | 0.0° |
| N1 | C6 | N8 | H82N | 50.4° | 180.0° |
| N2 | C2 | N4 | N7 | 179.5° | 180.0° |
| N2 | C2 | N7 | C6 | 0.2° | 0.0° |
| N2 | C2 | N4 | H41N | 0.9° | 0.1° |
| N2 | C2 | N4 | H42N | 120.9° | 180.0° |
| N4 | C2 | N7 | C6 | 179.8° | 180.0° |
| N4 | C2 | N2 | H2 | 0.2° | 0.0° |
| C2 | N4 | H41N | H42N | 120.0° | 179.9° |
| N7 | C6 | N8 | H81N | 9.5° | 180.0° |
| N7 | C6 | N8 | H82N | 129.6° | 0.0° |
| N8 | C6 | N7 | C2 | 179.8° | 180.0° |
| C6 | N8 | H81N | H82N | 120.0° | 180.0° |
| N7 | C2 | N2 | H2 | 179.8° | 180.0° |
| N7 | C2 | N4 | H41N | 179.5° | 179.9° |
| N7 | C2 | N4 | H42N | 59.5° | 0.0° |
