A1JFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O01 | sing | 1.36Å | 1.40Å | |
| O01 | C03 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | H5 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C6 | C5 | C4 | 119.9° | 119.9° |
| C6 | C5 | O01 | 119.1° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C4 | C5 | O01 | 121.1° | 120.1° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C5 | O01 | C03 | 114.2° | 117.0° |
| O01 | C03 | H6 | 109.5° | 109.5° |
| O01 | C03 | H7 | 109.5° | 109.5° |
| O01 | C03 | H8 | 109.4° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H5 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | O01 | 178.7° | 180.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.8° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | O01 | 178.3° | 180.0° |
| C6 | C5 | O01 | C03 | 110.3° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O01 | 178.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | O01 | C03 | 68.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| O01 | C5 | C4 | H4 | 1.2° | 0.0° |
| O01 | C5 | C6 | H5 | 1.4° | 0.0° |
| C5 | O01 | C03 | H6 | 180.0° | 60.0° |
| C5 | O01 | C03 | H7 | 60.0° | 60.0° |
| C5 | O01 | C03 | H8 | 60.0° | 180.0° |
| O01 | C03 | H6 | H7 | 120.0° | 120.0° |
| O01 | C03 | H6 | H8 | 120.0° | 120.0° |
| O01 | C03 | H7 | H8 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.2° |
| H1 | C1 | C6 | H5 | 0.2° | 0.2° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H6 | C03 | H7 | H8 | 120.0° | 120.0° |
