HX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | N9 | sing | 1.37Å | 1.41Å | |
| N9 | C5 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | CL8 | sing | 1.74Å | 1.73Å | |
| C1 | CL7 | sing | 1.74Å | 1.73Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 1.01Å | 1.00Å | |
| N10 | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | N9 | C5 | 124.8° | 120.0° |
| N10 | N9 | H4 | 105.5° | 120.0° |
| N9 | N10 | H5 | 109.5° | 111.0° |
| N9 | N10 | H6 | 109.5° | 111.0° |
| N9 | C5 | C4 | 119.3° | 120.1° |
| N9 | C5 | C6 | 120.9° | 120.0° |
| C5 | N9 | H4 | 105.5° | 120.0° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C5 | C6 | C1 | 119.6° | 119.9° |
| C5 | C6 | H3 | 120.2° | 120.1° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | CL8 | 119.2° | 120.0° |
| C2 | C3 | H1 | 120.0° | 119.9° |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C6 | C1 | CL7 | 118.9° | 120.0° |
| C1 | C6 | H3 | 120.2° | 120.0° |
| C1 | C2 | CL8 | 120.9° | 119.9° |
| C2 | C1 | CL7 | 120.7° | 120.0° |
| H5 | N10 | H6 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | N9 | C5 | H4 | 122.1° | 180.0° |
| N10 | N9 | C5 | C4 | 162.4° | 180.0° |
| N10 | N9 | C5 | C6 | 17.4° | 0.3° |
| N9 | N10 | H5 | H6 | 120.0° | 124.0° |
| N9 | C5 | C4 | C6 | 179.8° | 179.7° |
| N9 | C5 | C4 | C3 | 179.5° | 180.0° |
| N9 | C5 | C6 | C1 | 179.4° | 179.7° |
| N9 | C5 | C4 | H2 | 0.5° | 0.3° |
| N9 | C5 | C6 | H3 | 0.6° | 0.3° |
| C5 | N9 | N10 | H5 | 180.0° | 56.0° |
| C5 | N9 | N10 | H6 | 60.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.6° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C4 | C5 | N9 | H4 | 40.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | CL8 | 178.8° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | CL7 | 178.7° | 179.7° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C6 | C5 | N9 | H4 | 139.4° | 179.7° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C3 | C2 | C1 | CL8 | 179.3° | 179.9° |
| C3 | C2 | C1 | CL7 | 178.6° | 180.0° |
| C2 | C3 | C4 | H2 | 179.7° | 179.7° |
| C6 | C1 | C2 | CL7 | 179.3° | 179.7° |
| C6 | C1 | C2 | CL8 | 178.7° | 179.7° |
| C1 | C2 | C3 | H1 | 179.5° | 180.0° |
| C2 | C1 | C6 | H3 | 179.4° | 180.0° |
| CL8 | C2 | C1 | CL7 | 2.1° | 0.1° |
| CL8 | C2 | C3 | H1 | 1.2° | 0.1° |
| CL7 | C1 | C6 | H3 | 1.3° | 0.3° |
| H1 | C3 | C4 | H2 | 0.3° | 0.3° |
| H4 | N9 | N10 | H5 | 57.9° | 124.0° |
| H4 | N9 | N10 | H6 | 62.1° | 0.0° |
