HRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.27Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | |
| C2 | N7 | sing | 1.35Å | 1.37Å | |
| C3 | C4 | doub | 1.36Å | 1.36Å | |
| N7 | C6 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | |
| C6 | C5 | doub | 1.35Å | 1.37Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 125.4° | 119.9° |
| O1 | C2 | N7 | 119.3° | 120.0° |
| C3 | C2 | N7 | 115.2° | 120.1° |
| C2 | C3 | C4 | 121.7° | 119.3° |
| C2 | C3 | H8 | 119.1° | 120.4° |
| C2 | N7 | C6 | 123.5° | 120.7° |
| C2 | N7 | H12 | 118.2° | 119.6° |
| C3 | C4 | C5 | 120.0° | 119.2° |
| C4 | C3 | H8 | 119.2° | 120.3° |
| C3 | C4 | H9 | 120.0° | 120.4° |
| N7 | C6 | C5 | 120.1° | 120.7° |
| N7 | C6 | H11 | 120.0° | 119.7° |
| C6 | N7 | H12 | 118.2° | 119.6° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H10 | 120.2° | 120.0° |
| C5 | C4 | H9 | 120.0° | 120.4° |
| C6 | C5 | H10 | 120.3° | 120.0° |
| C5 | C6 | H11 | 120.0° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N7 | 178.8° | 179.7° |
| O1 | C2 | C3 | C4 | 179.1° | 179.7° |
| O1 | C2 | N7 | C6 | 178.7° | 179.7° |
| O1 | C2 | C3 | H8 | 0.9° | 0.3° |
| O1 | C2 | N7 | H12 | 1.3° | 0.3° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C3 | C2 | N7 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H9 | 179.3° | 180.0° |
| C3 | C2 | N7 | H12 | 179.9° | 180.0° |
| N7 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | N7 | C6 | H12 | 180.0° | 180.0° |
| C2 | N7 | C6 | C5 | 0.2° | 0.0° |
| N7 | C2 | C3 | H8 | 179.7° | 180.0° |
| C2 | N7 | C6 | H11 | 179.8° | 180.0° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H10 | 179.3° | 180.0° |
| N7 | C6 | C5 | C4 | 0.3° | 0.0° |
| N7 | C6 | C5 | H11 | 180.0° | 180.0° |
| N7 | C6 | C5 | H10 | 179.7° | 180.0° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C5 | C4 | C3 | H8 | 179.3° | 180.0° |
| C4 | C5 | C6 | H11 | 179.8° | 180.0° |
| C6 | C5 | C4 | H9 | 179.3° | 180.0° |
| C5 | C6 | N7 | H12 | 179.9° | 180.0° |
| H8 | C3 | C4 | H9 | 0.7° | 0.1° |
| H10 | C5 | C6 | H11 | 0.2° | 0.0° |
| H10 | C5 | C4 | H9 | 0.7° | 0.0° |
| H11 | C6 | N7 | H12 | 0.2° | 0.0° |
