4AY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.51Å | |
| O | C7 | doub | 1.22Å | 1.25Å | |
| C7 | O1 | sing | 1.35Å | 1.26Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | BR1 | sing | 1.97Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C6 | 120.7° | 119.9° |
| C | C1 | C2 | 120.9° | 119.8° |
| C1 | C | H6 | 109.0° | 109.5° |
| C1 | C | H7 | 109.0° | 109.5° |
| C1 | C | BR1 | 111.3° | 109.4° |
| C1 | C6 | C5 | 121.0° | 120.2° |
| C6 | C1 | C2 | 118.3° | 120.3° |
| C1 | C6 | H2 | 119.5° | 119.9° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C6 | C5 | H1 | 119.6° | 120.1° |
| C5 | C6 | H2 | 119.5° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C1 | C2 | H5 | 119.4° | 119.9° |
| C5 | C4 | C3 | 118.4° | 119.7° |
| C5 | C4 | C7 | 120.3° | 120.1° |
| C4 | C5 | H1 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C2 | H5 | 119.5° | 119.9° |
| C3 | C4 | C7 | 121.2° | 120.2° |
| C4 | C3 | H4 | 119.7° | 120.1° |
| C4 | C7 | O | 117.5° | 120.0° |
| C4 | C7 | O1 | 118.1° | 120.0° |
| O | C7 | O1 | 124.3° | 120.0° |
| C7 | O1 | H3 | 109.5° | 117.0° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | BR1 | 109.0° | 109.4° |
| H7 | C | BR1 | 109.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C6 | C2 | 178.5° | 179.7° |
| C | C1 | C6 | C5 | 177.7° | 179.9° |
| C | C1 | C2 | C3 | 177.5° | 179.6° |
| C | C1 | C6 | H2 | 2.3° | 0.0° |
| C | C1 | C2 | H5 | 2.5° | 0.3° |
| C1 | C | H6 | H7 | 119.2° | 120.0° |
| C1 | C | H6 | BR1 | 121.6° | 120.0° |
| C1 | C | H7 | BR1 | 121.6° | 120.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.6° |
| C1 | C6 | C5 | H1 | 179.4° | 179.9° |
| C6 | C1 | C2 | H5 | 179.0° | 180.0° |
| C6 | C1 | C | H6 | 55.2° | 150.0° |
| C6 | C1 | C | H7 | 64.2° | 30.0° |
| C6 | C1 | C | BR1 | 175.5° | 90.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C6 | C5 | C4 | C7 | 176.1° | 179.7° |
| C1 | C2 | C3 | H5 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | H2 | 179.3° | 179.7° |
| C1 | C2 | C3 | H4 | 179.9° | 179.4° |
| C2 | C1 | C | H6 | 126.4° | 30.3° |
| C2 | C1 | C | H7 | 114.2° | 150.3° |
| C2 | C1 | C | BR1 | 6.1° | 89.7° |
| C5 | C4 | C3 | C2 | 1.4° | 0.3° |
| C5 | C4 | C3 | C7 | 177.7° | 179.8° |
| C5 | C4 | C7 | O | 10.5° | 179.7° |
| C5 | C4 | C7 | O1 | 168.3° | 0.2° |
| C4 | C5 | C6 | H2 | 179.4° | 180.0° |
| C5 | C4 | C3 | H4 | 178.6° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 176.3° | 180.0° |
| C3 | C4 | C7 | O | 171.9° | 0.0° |
| C3 | C4 | C7 | O1 | 9.3° | 180.0° |
| C3 | C4 | C5 | H1 | 178.4° | 180.0° |
| C4 | C3 | C2 | H5 | 179.9° | 180.0° |
| C4 | C7 | O | O1 | 178.8° | 180.0° |
| C7 | C4 | C5 | H1 | 3.9° | 0.2° |
| C4 | C7 | O1 | H3 | 178.7° | 180.0° |
| C7 | C4 | C3 | H4 | 3.7° | 0.0° |
| O | C7 | O1 | H3 | 0.0° | 0.1° |
| H1 | C5 | C6 | H2 | 0.6° | 0.1° |
| H4 | C3 | C2 | H5 | 0.1° | 0.0° |
| H6 | C | H7 | BR1 | 119.2° | 120.0° |
