HX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL9 | C6 | sing | 1.74Å | 1.74Å | |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| S7 | C4 | sing | 1.76Å | 1.75Å | |
| S7 | C8 | sing | 1.81Å | 1.79Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL9 | C6 | N5 | 115.6° | 120.4° |
| CL9 | C6 | C1 | 118.0° | 120.4° |
| C6 | N5 | C4 | 114.3° | 120.7° |
| N5 | C6 | C1 | 126.0° | 119.2° |
| N5 | C4 | S7 | 112.1° | 119.2° |
| N5 | C4 | N3 | 126.4° | 121.6° |
| C6 | C1 | C2 | 112.6° | 118.5° |
| C6 | C1 | H1 | 123.7° | 120.7° |
| C4 | S7 | C8 | 102.9° | 100.0° |
| S7 | C4 | N3 | 121.2° | 119.2° |
| S7 | C8 | H2 | 109.5° | 109.5° |
| S7 | C8 | H3 | 109.5° | 109.5° |
| S7 | C8 | H4 | 109.4° | 109.5° |
| C4 | N3 | C2 | 114.5° | 120.7° |
| C1 | C2 | N3 | 126.0° | 119.2° |
| C1 | C2 | CL1 | 118.1° | 120.4° |
| C2 | C1 | H1 | 123.7° | 120.8° |
| N3 | C2 | CL1 | 115.4° | 120.4° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H4 | 109.4° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL9 | C6 | N5 | C1 | 173.1° | 179.4° |
| CL9 | C6 | N5 | C4 | 170.5° | 180.0° |
| CL9 | C6 | C1 | C2 | 169.3° | 180.0° |
| CL9 | C6 | C1 | H1 | 10.7° | 0.4° |
| C6 | N5 | C4 | S7 | 173.0° | 179.7° |
| C6 | N5 | C4 | N3 | 1.3° | 0.4° |
| N5 | C6 | C1 | C2 | 3.6° | 0.6° |
| N5 | C6 | C1 | H1 | 176.4° | 179.8° |
| C4 | N5 | C6 | C1 | 2.6° | 0.6° |
| N5 | C4 | S7 | N3 | 174.6° | 179.9° |
| N5 | C4 | S7 | C8 | 172.8° | 0.0° |
| N5 | C4 | N3 | C2 | 1.3° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | N3 | 3.6° | 0.3° |
| C6 | C1 | C2 | CL1 | 168.1° | 179.8° |
| S7 | C4 | N3 | C2 | 172.5° | 180.0° |
| C4 | S7 | C8 | H2 | 180.0° | 60.0° |
| C4 | S7 | C8 | H3 | 60.0° | 60.0° |
| C4 | S7 | C8 | H4 | 60.0° | 180.0° |
| C8 | S7 | C4 | N3 | 1.9° | 179.9° |
| S7 | C8 | H2 | H3 | 120.0° | 120.0° |
| S7 | C8 | H2 | H4 | 120.0° | 120.0° |
| S7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C4 | N3 | C2 | C1 | 2.6° | 0.1° |
| C4 | N3 | C2 | CL1 | 169.3° | 180.0° |
| C1 | C2 | N3 | CL1 | 171.9° | 179.9° |
| N3 | C2 | C1 | H1 | 176.4° | 180.0° |
| CL1 | C2 | C1 | H1 | 11.9° | 0.1° |
| H2 | C8 | H3 | H4 | 120.0° | 119.9° |
