XHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | BR8 | sing | 1.89Å | 1.90Å | |
| C7 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.38Å | Aromatic |
| O11 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 128.4° | 125.0° |
| N1 | C2 | O11 | 116.4° | 124.9° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | N3 | C4 | 103.7° | 108.7° |
| N3 | C2 | O11 | 115.2° | 110.1° |
| N3 | C4 | C5 | 131.9° | 133.7° |
| N3 | C4 | C10 | 109.0° | 106.6° |
| C4 | C5 | C6 | 119.0° | 119.8° |
| C5 | C4 | C10 | 119.1° | 119.7° |
| C4 | C5 | H5 | 120.5° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.4° |
| C6 | C5 | H5 | 120.5° | 120.1° |
| C5 | C6 | H6 | 120.2° | 119.8° |
| C6 | C7 | BR8 | 119.0° | 119.8° |
| C6 | C7 | C9 | 122.4° | 120.5° |
| C7 | C6 | H6 | 120.2° | 119.8° |
| BR8 | C7 | C9 | 118.6° | 119.7° |
| C7 | C9 | C10 | 116.3° | 119.8° |
| C7 | C9 | H9 | 121.8° | 120.1° |
| C9 | C10 | O11 | 128.4° | 133.8° |
| C9 | C10 | C4 | 123.6° | 119.9° |
| C10 | C9 | H9 | 121.9° | 120.1° |
| C10 | O11 | C2 | 104.0° | 108.2° |
| O11 | C10 | C4 | 108.0° | 106.4° |
| H1A | N1 | H1B | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | O11 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 179.8° | 180.0° |
| N1 | C2 | O11 | C10 | 179.9° | 180.0° |
| C2 | N1 | H1A | H1B | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 179.3° | 180.0° |
| N3 | C2 | O11 | C10 | 0.2° | 0.0° |
| C2 | N3 | C4 | C10 | 0.3° | 0.0° |
| N3 | C2 | N1 | H1A | 0.0° | 0.0° |
| N3 | C2 | N1 | H1B | 120.0° | 179.9° |
| N3 | C4 | C5 | C10 | 179.0° | 179.9° |
| N3 | C4 | C5 | C6 | 179.4° | 180.0° |
| N3 | C4 | C10 | C9 | 179.8° | 179.8° |
| N3 | C4 | C10 | O11 | 0.4° | 0.0° |
| C4 | N3 | C2 | O11 | 0.1° | 0.0° |
| N3 | C4 | C5 | H5 | 0.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C10 | C9 | 0.6° | 0.2° |
| C5 | C4 | C10 | O11 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | BR8 | 178.6° | 180.0° |
| C5 | C6 | C7 | C9 | 0.0° | 0.3° |
| C6 | C5 | C4 | C10 | 0.4° | 0.0° |
| C6 | C7 | BR8 | C9 | 178.7° | 179.7° |
| C6 | C7 | C9 | C10 | 0.1° | 0.5° |
| C7 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| BR8 | C7 | C9 | C10 | 178.7° | 179.7° |
| BR8 | C7 | C6 | H6 | 1.4° | 0.0° |
| BR8 | C7 | C9 | H9 | 1.3° | 0.2° |
| C7 | C9 | C10 | H9 | 180.0° | 179.5° |
| C7 | C9 | C10 | O11 | 179.8° | 179.8° |
| C7 | C9 | C10 | C4 | 0.4° | 0.5° |
| C9 | C7 | C6 | H6 | 180.0° | 179.8° |
| C9 | C10 | O11 | C4 | 179.8° | 179.8° |
| C9 | C10 | O11 | C2 | 179.8° | 179.7° |
| O11 | C10 | C9 | H9 | 0.2° | 0.3° |
| C2 | O11 | C10 | C4 | 0.3° | 0.0° |
| O11 | C2 | N1 | H1A | 179.9° | 179.9° |
| O11 | C2 | N1 | H1B | 60.1° | 0.0° |
| C10 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C10 | C9 | H9 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
