XBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C5 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C3 | C9 | sing | 1.51Å | 1.48Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C5 | C6 | 114.2° | 120.0° |
| C8 | C5 | C4 | 123.4° | 120.0° |
| C5 | C8 | H1 | 109.5° | 109.4° |
| C5 | C8 | H2 | 109.5° | 109.5° |
| C5 | C8 | H3 | 109.5° | 109.5° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C6 | C5 | C4 | 122.4° | 120.0° |
| C5 | C6 | H8 | 119.5° | 120.0° |
| C6 | C7 | C2 | 119.0° | 120.0° |
| C7 | C6 | H8 | 119.5° | 120.0° |
| C6 | C7 | H9 | 120.5° | 120.0° |
| C5 | C4 | C3 | 118.0° | 120.0° |
| C5 | C4 | H4 | 121.0° | 120.0° |
| C7 | C2 | C3 | 120.6° | 120.0° |
| C7 | C2 | C1 | 121.6° | 120.0° |
| C2 | C7 | H9 | 120.5° | 120.0° |
| C4 | C3 | C2 | 119.1° | 120.0° |
| C4 | C3 | C9 | 124.1° | 120.0° |
| C3 | C4 | H4 | 121.0° | 120.0° |
| C3 | C2 | C1 | 117.8° | 120.0° |
| C2 | C3 | C9 | 116.7° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| C3 | C9 | H5 | 109.5° | 109.5° |
| C3 | C9 | H6 | 109.4° | 109.5° |
| C3 | C9 | H7 | 109.5° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.4° | 109.5° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C5 | C6 | C4 | 179.3° | 179.7° |
| C8 | C5 | C6 | C7 | 179.8° | 180.0° |
| C8 | C5 | C4 | C3 | 178.9° | 180.0° |
| C5 | C8 | H1 | H2 | 120.0° | 119.9° |
| C5 | C8 | H1 | H3 | 120.0° | 120.0° |
| C5 | C8 | H2 | H3 | 120.0° | 120.1° |
| C8 | C5 | C4 | H4 | 1.1° | 0.0° |
| C8 | C5 | C6 | H8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.7° | 0.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C8 | H1 | 89.7° | 90.3° |
| C6 | C5 | C8 | H2 | 150.3° | 29.7° |
| C6 | C5 | C8 | H3 | 30.3° | 149.7° |
| C6 | C5 | C4 | H4 | 179.7° | 179.7° |
| C5 | C6 | C7 | H9 | 178.3° | 180.0° |
| C7 | C6 | C5 | C4 | 1.0° | 0.3° |
| C6 | C7 | C2 | H9 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 1.3° | 0.2° |
| C6 | C7 | C2 | C1 | 179.6° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | C9 | 178.2° | 180.0° |
| C4 | C5 | C8 | H1 | 89.5° | 90.1° |
| C4 | C5 | C8 | H2 | 30.5° | 150.0° |
| C4 | C5 | C8 | H3 | 150.4° | 30.0° |
| C4 | C5 | C6 | H8 | 179.0° | 179.7° |
| C7 | C2 | C3 | C4 | 0.1° | 0.2° |
| C7 | C2 | C3 | C1 | 179.1° | 179.9° |
| C7 | C2 | C3 | C9 | 177.7° | 179.8° |
| C2 | C7 | C6 | H8 | 178.3° | 180.0° |
| C7 | C2 | C1 | H10 | 89.5° | 89.9° |
| C7 | C2 | C1 | H11 | 150.5° | 150.0° |
| C7 | C2 | C1 | H12 | 30.5° | 30.0° |
| C4 | C3 | C2 | C9 | 177.7° | 180.0° |
| C4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C4 | C3 | C9 | H5 | 91.4° | 90.0° |
| C4 | C3 | C9 | H6 | 148.6° | 150.0° |
| C4 | C3 | C9 | H7 | 28.6° | 30.0° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| C2 | C3 | C9 | H5 | 91.0° | 89.9° |
| C2 | C3 | C9 | H6 | 29.0° | 30.1° |
| C2 | C3 | C9 | H7 | 149.0° | 150.0° |
| C3 | C2 | C7 | H9 | 178.8° | 179.8° |
| C3 | C2 | C1 | H10 | 89.6° | 90.2° |
| C3 | C2 | C1 | H11 | 30.4° | 29.9° |
| C3 | C2 | C1 | H12 | 150.4° | 149.8° |
| C1 | C2 | C3 | C9 | 1.5° | 0.1° |
| C1 | C2 | C7 | H9 | 0.3° | 0.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 119.9° |
| C9 | C3 | C4 | H4 | 1.8° | 0.0° |
| C3 | C9 | H5 | H6 | 120.0° | 120.0° |
| C3 | C9 | H5 | H7 | 120.0° | 120.0° |
| C3 | C9 | H6 | H7 | 120.0° | 120.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.1° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | C7 | H9 | 1.7° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
