4XH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | N10 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | BR | sing | 1.89Å | 1.90Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C5 | 120.1° | 121.1° |
| C1 | C4 | C8 | 122.0° | 119.7° |
| C4 | C1 | H1 | 119.9° | 119.4° |
| C1 | C4 | H4 | 119.0° | 120.1° |
| C1 | C5 | C9 | 118.8° | 120.9° |
| C5 | C1 | H1 | 119.9° | 119.5° |
| C1 | C5 | H5 | 120.6° | 119.6° |
| C3 | C2 | C6 | 117.0° | 119.9° |
| C2 | C3 | C7 | 120.3° | 118.2° |
| C3 | C2 | H2 | 121.5° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.9° |
| C2 | C6 | N10 | 124.6° | 121.8° |
| C6 | C2 | H2 | 121.5° | 120.0° |
| C2 | C6 | H6 | 117.7° | 119.1° |
| C3 | C7 | C8 | 118.4° | 119.0° |
| C3 | C7 | C9 | 120.9° | 121.4° |
| C7 | C3 | H3 | 119.8° | 120.9° |
| C4 | C8 | C7 | 117.5° | 119.1° |
| C4 | C8 | N10 | 120.2° | 121.1° |
| C8 | C4 | H4 | 119.0° | 120.1° |
| C5 | C9 | C7 | 120.9° | 119.6° |
| C5 | C9 | BR | 117.5° | 120.2° |
| C9 | C5 | H5 | 120.6° | 119.5° |
| C6 | N10 | C8 | 117.3° | 121.3° |
| N10 | C6 | H6 | 117.7° | 119.1° |
| C8 | C7 | C9 | 120.6° | 119.5° |
| C7 | C8 | N10 | 122.3° | 119.8° |
| C7 | C9 | BR | 121.5° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C4 | C8 | H4 | 180.0° | 180.0° |
| C4 | C1 | C5 | C9 | 0.4° | 0.1° |
| C1 | C4 | C8 | C7 | 0.6° | 0.0° |
| C1 | C4 | C8 | N10 | 179.9° | 180.0° |
| C4 | C1 | C5 | H5 | 179.6° | 180.0° |
| C5 | C1 | C4 | C8 | 0.0° | 0.0° |
| C1 | C5 | C9 | H5 | 180.0° | 179.9° |
| C1 | C5 | C9 | C7 | 0.2° | 0.1° |
| C1 | C5 | C9 | BR | 179.1° | 180.0° |
| C5 | C1 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C6 | H2 | 180.0° | 179.8° |
| C2 | C3 | C7 | H3 | 180.0° | 179.9° |
| C3 | C2 | C6 | N10 | 0.4° | 0.1° |
| C2 | C3 | C7 | C8 | 0.8° | 0.0° |
| C2 | C3 | C7 | C9 | 179.2° | 180.0° |
| C3 | C2 | C6 | H6 | 179.6° | 180.0° |
| C6 | C2 | C3 | C7 | 0.9° | 0.1° |
| C2 | C6 | N10 | H6 | 180.0° | 180.0° |
| C2 | C6 | N10 | C8 | 0.2° | 0.0° |
| C6 | C2 | C3 | H3 | 179.2° | 180.0° |
| C3 | C7 | C8 | C4 | 179.3° | 180.0° |
| C3 | C7 | C9 | C5 | 179.7° | 180.0° |
| C3 | C7 | C8 | C9 | 179.9° | 180.0° |
| C3 | C7 | C8 | N10 | 0.2° | 0.0° |
| C3 | C7 | C9 | BR | 0.4° | 0.0° |
| C7 | C3 | C2 | H2 | 179.1° | 179.9° |
| C4 | C8 | N10 | C6 | 179.8° | 180.0° |
| C4 | C8 | C7 | N10 | 179.5° | 180.0° |
| C4 | C8 | C7 | C9 | 0.7° | 0.0° |
| C8 | C4 | C1 | H1 | 180.0° | 179.8° |
| C5 | C9 | C7 | C8 | 0.4° | 0.0° |
| C5 | C9 | C7 | BR | 179.3° | 180.0° |
| C9 | C5 | C1 | H1 | 179.6° | 179.7° |
| C6 | N10 | C8 | C7 | 0.3° | 0.0° |
| N10 | C6 | C2 | H2 | 179.6° | 179.9° |
| C8 | C7 | C9 | BR | 179.7° | 180.0° |
| C7 | C8 | C4 | H4 | 179.4° | 180.0° |
| C8 | C7 | C3 | H3 | 179.2° | 179.9° |
| C9 | C7 | C8 | N10 | 179.8° | 180.0° |
| C7 | C9 | C5 | H5 | 179.8° | 180.0° |
| C9 | C7 | C3 | H3 | 0.8° | 0.1° |
| N10 | C8 | C4 | H4 | 0.1° | 0.0° |
| C8 | N10 | C6 | H6 | 179.8° | 180.0° |
| BR | C9 | C5 | H5 | 0.9° | 0.0° |
| H1 | C1 | C4 | H4 | 0.0° | 0.2° |
| H1 | C1 | C5 | H5 | 0.4° | 0.2° |
| H2 | C2 | C3 | H3 | 0.9° | 0.2° |
| H2 | C2 | C6 | H6 | 0.4° | 0.1° |
