HVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C3 | doub | 1.32Å | 1.32Å | |
| N5 | C3 | sing | 1.32Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C3 | N5 | 122.5° | 120.0° |
| N4 | C3 | C2 | 119.1° | 120.0° |
| C3 | N4 | H6 | 120.0° | 120.0° |
| C3 | N4 | H7 | 120.0° | 120.0° |
| N5 | C3 | C2 | 118.4° | 120.0° |
| C3 | N5 | H13 | 120.0° | 120.0° |
| C3 | N5 | H14 | 120.0° | 120.0° |
| C3 | C2 | C1 | 113.2° | 109.5° |
| C3 | C2 | H12 | 108.6° | 109.5° |
| C3 | C2 | H11 | 108.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C1 | C2 | H12 | 108.5° | 109.4° |
| C1 | C2 | H11 | 108.5° | 109.4° |
| H10 | C1 | H8 | 109.4° | 109.5° |
| H10 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H12 | C2 | H11 | 109.5° | 109.5° |
| H6 | N4 | H7 | 120.0° | 120.0° |
| H13 | N5 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C3 | N5 | C2 | 180.0° | 179.9° |
| N4 | C3 | C2 | C1 | 94.8° | 90.0° |
| N4 | C3 | C2 | H12 | 25.8° | 30.0° |
| N4 | C3 | C2 | H11 | 144.7° | 150.1° |
| C3 | N4 | H6 | H7 | 180.0° | 179.9° |
| N4 | C3 | N5 | H13 | 180.0° | 180.0° |
| N4 | C3 | N5 | H14 | 0.0° | 0.1° |
| N5 | C3 | C2 | C1 | 85.2° | 90.0° |
| N5 | C3 | C2 | H12 | 154.2° | 150.1° |
| N5 | C3 | C2 | H11 | 35.4° | 30.0° |
| N5 | C3 | N4 | H6 | 180.0° | 180.0° |
| C3 | N5 | H13 | H14 | 180.0° | 179.9° |
| N5 | C3 | N4 | H7 | 0.0° | 0.1° |
| C3 | C2 | C1 | H12 | 120.6° | 120.0° |
| C3 | C2 | C1 | H11 | 120.5° | 120.0° |
| C3 | C2 | C1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 180.0° |
| C3 | C2 | H12 | H11 | 118.3° | 120.1° |
| C2 | C3 | N4 | H6 | 0.0° | 0.1° |
| C2 | C3 | N5 | H13 | 0.0° | 0.1° |
| C2 | C3 | N5 | H14 | 180.0° | 180.0° |
| C2 | C3 | N4 | H7 | 180.0° | 180.0° |
| C2 | C1 | H10 | H8 | 120.0° | 120.0° |
| C2 | C1 | H10 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H12 | H11 | 118.3° | 120.0° |
| H10 | C1 | H8 | H9 | 120.0° | 120.1° |
| H10 | C1 | C2 | H12 | 59.4° | 60.0° |
| H10 | C1 | C2 | H11 | 59.5° | 180.0° |
| H8 | C1 | C2 | H12 | 179.4° | 180.0° |
| H8 | C1 | C2 | H11 | 60.5° | 60.0° |
| H9 | C1 | C2 | H12 | 60.6° | 60.0° |
| H9 | C1 | C2 | H11 | 179.5° | 60.0° |
