KHZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N1 | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| N5 | C1 | sing | 1.35Å | 1.33Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.35Å | Aromatic |
| N | N1 | sing | 1.45Å | 1.42Å | |
| C1 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.29Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.36Å | Aromatic |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | C1 | 108.5° | 109.4° |
| C | N1 | N | 110.4° | 111.0° |
| N1 | C | H3 | 109.7° | 109.5° |
| N1 | C | H4 | 109.7° | 109.5° |
| C | N1 | H5 | 109.3° | 111.0° |
| C | C1 | N5 | 126.0° | 126.7° |
| C | C1 | N2 | 126.0° | 126.6° |
| C1 | C | H3 | 109.7° | 109.5° |
| C1 | C | H4 | 109.7° | 109.4° |
| C1 | N5 | N4 | 109.2° | 107.1° |
| N5 | C1 | N2 | 107.9° | 106.7° |
| C1 | N5 | H6 | 125.4° | 126.5° |
| N5 | N4 | N3 | 106.1° | 108.8° |
| N4 | N5 | H6 | 125.4° | 126.4° |
| N1 | N | H1 | 109.5° | 111.0° |
| N1 | N | H2 | 109.5° | 111.0° |
| N | N1 | H5 | 109.2° | 111.0° |
| C1 | N2 | N3 | 106.1° | 108.0° |
| N4 | N3 | N2 | 110.7° | 109.4° |
| H1 | N | H2 | 109.4° | 110.9° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | C1 | H3 | 119.8° | 120.0° |
| N1 | C | C1 | H4 | 119.9° | 119.9° |
| N1 | C | C1 | N5 | 113.0° | 94.7° |
| C | N1 | N | H5 | 120.2° | 124.0° |
| N1 | C | C1 | N2 | 68.5° | 85.0° |
| C | N1 | N | H1 | 180.0° | 56.1° |
| C | N1 | N | H2 | 60.0° | 180.0° |
| N1 | C | H3 | H4 | 120.5° | 120.1° |
| C | C1 | N5 | N2 | 178.7° | 179.8° |
| C | C1 | N5 | N4 | 178.2° | 179.8° |
| C1 | C | N1 | N | 71.1° | 180.0° |
| C | C1 | N2 | N3 | 178.2° | 180.0° |
| C1 | C | H3 | H4 | 120.4° | 120.0° |
| C1 | C | N1 | H5 | 49.1° | 56.0° |
| C | C1 | N5 | H6 | 1.8° | 0.2° |
| C1 | N5 | N4 | H6 | 180.0° | 179.6° |
| C1 | N5 | N4 | N3 | 0.4° | 0.4° |
| N5 | C1 | N2 | N3 | 0.5° | 0.2° |
| N5 | C1 | C | H3 | 6.8° | 145.2° |
| N5 | C1 | C | H4 | 127.1° | 25.2° |
| N4 | N5 | C1 | N2 | 0.5° | 0.4° |
| N5 | N4 | N3 | N2 | 0.1° | 0.3° |
| N1 | N | H1 | H2 | 120.0° | 123.9° |
| N | N1 | C | H3 | 48.8° | 60.0° |
| N | N1 | C | H4 | 169.1° | 60.1° |
| C1 | N2 | N3 | N4 | 0.2° | 0.0° |
| N2 | C1 | C | H3 | 171.7° | 35.0° |
| N2 | C1 | C | H4 | 51.4° | 155.0° |
| N2 | C1 | N5 | H6 | 179.5° | 180.0° |
| N3 | N4 | N5 | H6 | 179.6° | 180.0° |
| H1 | N | N1 | H5 | 59.8° | 67.9° |
| H2 | N | N1 | H5 | 179.8° | 56.0° |
| H3 | C | N1 | H5 | 168.9° | 176.0° |
| H4 | C | N1 | H5 | 70.8° | 63.9° |
