8VY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C3' | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C1' | sing | 1.51Å | 1.51Å | |
| C1' | BR1 | sing | 1.97Å | 1.82Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1' | H5 | sing | 1.09Å | 1.10Å | |
| C1' | H6 | sing | 1.09Å | 1.10Å | |
| C3' | H7 | sing | 1.09Å | 1.10Å | |
| C3' | H8 | sing | 1.09Å | 1.10Å | |
| C3' | BR2 | sing | 1.97Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H2 | 120.0° | 120.1° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C6 | C5 | H3 | 120.0° | 119.9° |
| C5 | C6 | H4 | 120.0° | 120.1° |
| C4 | C3 | C3' | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C3 | C4 | H2 | 120.0° | 119.9° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | C1' | 120.1° | 120.0° |
| C1 | C6 | H4 | 119.9° | 120.0° |
| C3' | C3 | C2 | 120.3° | 120.0° |
| C3 | C3' | H7 | 106.2° | 109.4° |
| C3 | C3' | H8 | 106.2° | 109.5° |
| C3 | C3' | BR2 | 122.3° | 109.5° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H1 | 120.0° | 119.9° |
| C2 | C1 | C1' | 120.1° | 120.0° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| C1 | C1' | BR1 | 103.5° | 109.4° |
| C1 | C1' | H5 | 110.9° | 109.5° |
| C1 | C1' | H6 | 111.0° | 109.5° |
| BR1 | C1' | H5 | 111.0° | 109.4° |
| BR1 | C1' | H6 | 110.9° | 109.5° |
| H5 | C1' | H6 | 109.5° | 109.5° |
| H7 | C3' | H8 | 109.5° | 109.5° |
| H7 | C3' | BR2 | 106.2° | 109.5° |
| H8 | C3' | BR2 | 106.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C3 | C3' | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.0° | 0.6° |
| C5 | C6 | C1 | C1' | 179.6° | 179.7° |
| C6 | C5 | C4 | H2 | 179.8° | 179.7° |
| C4 | C3 | C3' | C2 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C4 | C3 | C3' | H7 | 152.2° | 30.0° |
| C4 | C3 | C3' | H8 | 35.7° | 150.0° |
| C4 | C3 | C3' | BR2 | 86.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.4° |
| C6 | C1 | C2 | C1' | 179.6° | 179.7° |
| C6 | C1 | C1' | BR1 | 104.9° | 90.3° |
| C6 | C1 | C2 | H1 | 179.9° | 179.8° |
| C1 | C6 | C5 | H3 | 179.8° | 179.7° |
| C6 | C1 | C1' | H5 | 14.2° | 29.6° |
| C6 | C1 | C1' | H6 | 136.1° | 149.7° |
| C3' | C3 | C2 | C1 | 179.9° | 180.0° |
| C3' | C3 | C2 | H1 | 0.1° | 0.1° |
| C3' | C3 | C4 | H2 | 0.2° | 0.1° |
| C3 | C3' | H7 | H8 | 114.3° | 120.0° |
| C3 | C3' | H7 | BR2 | 131.6° | 120.0° |
| C3 | C3' | H8 | BR2 | 131.6° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C1' | 179.7° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C2 | C3 | C3' | H7 | 27.9° | 150.0° |
| C2 | C3 | C3' | H8 | 144.4° | 30.1° |
| C2 | C3 | C3' | BR2 | 93.8° | 90.0° |
| C2 | C1 | C1' | BR1 | 74.7° | 90.1° |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| C2 | C1 | C1' | H5 | 166.2° | 150.0° |
| C2 | C1 | C1' | H6 | 44.3° | 29.9° |
| C1 | C1' | BR1 | H5 | 119.0° | 120.0° |
| C1 | C1' | BR1 | H6 | 119.0° | 120.0° |
| C1' | C1 | C2 | H1 | 0.3° | 0.1° |
| C1' | C1 | C6 | H4 | 0.4° | 0.3° |
| C1 | C1' | H5 | H6 | 122.8° | 120.1° |
| BR1 | C1' | H5 | H6 | 122.8° | 120.0° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.3° |
| H7 | C3' | H8 | BR2 | 114.2° | 120.0° |
