XHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | C33 | doub | 1.21Å | 1.22Å | |
| C33 | C28 | sing | 1.47Å | 1.52Å | |
| F31 | C29 | sing | 1.35Å | 1.34Å | |
| C29 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | F32 | sing | 1.35Å | 1.34Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | F24 | sing | 1.35Å | 1.34Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C30 | H2 | sing | 1.08Å | 1.08Å | |
| C33 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | C33 | C28 | 115.2° | 120.0° |
| O34 | C33 | H3 | 122.4° | 120.0° |
| C33 | C28 | C29 | 119.4° | 120.2° |
| C33 | C28 | C27 | 120.4° | 120.2° |
| C28 | C33 | H3 | 122.4° | 120.0° |
| F31 | C29 | C28 | 119.9° | 120.1° |
| F31 | C29 | C30 | 120.1° | 120.1° |
| C28 | C29 | C30 | 120.1° | 119.8° |
| C29 | C28 | C27 | 120.2° | 119.7° |
| C29 | C30 | C25 | 119.8° | 120.2° |
| C29 | C30 | H2 | 120.1° | 119.9° |
| C28 | C27 | F32 | 119.8° | 120.1° |
| C28 | C27 | C26 | 120.0° | 119.8° |
| C30 | C25 | C26 | 120.3° | 120.4° |
| C30 | C25 | F24 | 119.5° | 119.8° |
| C25 | C30 | H2 | 120.1° | 119.9° |
| F32 | C27 | C26 | 120.2° | 120.1° |
| C27 | C26 | C25 | 119.7° | 120.2° |
| C27 | C26 | H1 | 120.1° | 119.9° |
| C26 | C25 | F24 | 120.2° | 119.8° |
| C25 | C26 | H1 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | C33 | C28 | H3 | 180.0° | 179.9° |
| O34 | C33 | C28 | C29 | 49.1° | 179.9° |
| O34 | C33 | C28 | C27 | 129.8° | 0.1° |
| C33 | C28 | C29 | F31 | 0.8° | 0.0° |
| C33 | C28 | C29 | C27 | 178.9° | 180.0° |
| C33 | C28 | C29 | C30 | 179.0° | 179.8° |
| C33 | C28 | C27 | F32 | 0.9° | 0.1° |
| C33 | C28 | C27 | C26 | 179.2° | 180.0° |
| F31 | C29 | C28 | C30 | 179.7° | 179.8° |
| F31 | C29 | C28 | C27 | 179.6° | 180.0° |
| F31 | C29 | C30 | C25 | 179.8° | 180.0° |
| F31 | C29 | C30 | H2 | 0.2° | 0.3° |
| C28 | C29 | C30 | C25 | 0.1° | 0.2° |
| C29 | C28 | C27 | F32 | 179.8° | 179.9° |
| C29 | C28 | C27 | C26 | 0.4° | 0.0° |
| C28 | C29 | C30 | H2 | 179.9° | 180.0° |
| C29 | C28 | C33 | H3 | 130.9° | 0.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.2° |
| C29 | C30 | C25 | H2 | 180.0° | 179.7° |
| C29 | C30 | C25 | C26 | 0.0° | 0.0° |
| C29 | C30 | C25 | F24 | 179.5° | 180.0° |
| C28 | C27 | F32 | C26 | 179.8° | 180.0° |
| C28 | C27 | C26 | C25 | 0.5° | 0.2° |
| C28 | C27 | C26 | H1 | 179.5° | 180.0° |
| C27 | C28 | C33 | H3 | 50.2° | 180.0° |
| C30 | C25 | C26 | C27 | 0.3° | 0.2° |
| C30 | C25 | C26 | F24 | 179.5° | 180.0° |
| C30 | C25 | C26 | H1 | 179.7° | 180.0° |
| F32 | C27 | C26 | C25 | 179.7° | 179.7° |
| F32 | C27 | C26 | H1 | 0.3° | 0.0° |
| C27 | C26 | C25 | H1 | 180.0° | 179.7° |
| C27 | C26 | C25 | F24 | 179.8° | 179.8° |
| C26 | C25 | C30 | H2 | 180.0° | 179.7° |
| F24 | C25 | C26 | H1 | 0.2° | 0.0° |
| F24 | C25 | C30 | H2 | 0.4° | 0.3° |
