WJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.34Å | |
| O2 | C9 | sing | 1.34Å | 1.21Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| CL1 | C8 | sing | 1.80Å | 1.79Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | O2 | 118.8° | 120.0° |
| O1 | C9 | C8 | 121.7° | 120.0° |
| O2 | C9 | C8 | 119.5° | 120.0° |
| C9 | O2 | H1 | 109.5° | 117.0° |
| C9 | C8 | CL1 | 107.1° | 109.5° |
| C9 | C8 | C7 | 110.5° | 109.5° |
| C9 | C8 | H2 | 110.5° | 109.5° |
| CL1 | C8 | C7 | 111.9° | 109.5° |
| CL1 | C8 | H2 | 107.0° | 109.5° |
| C8 | C7 | C6 | 108.2° | 109.5° |
| C7 | C8 | H2 | 109.8° | 109.5° |
| C8 | C7 | H3 | 109.8° | 109.5° |
| C8 | C7 | H4 | 109.8° | 109.4° |
| C7 | C6 | C1 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C6 | C7 | H3 | 109.8° | 109.5° |
| C6 | C7 | H4 | 109.8° | 109.5° |
| C1 | C6 | C5 | 119.6° | 120.0° |
| C6 | C1 | C2 | 120.2° | 120.0° |
| C6 | C1 | H5 | 119.9° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | H5 | 119.9° | 120.0° |
| C1 | C2 | H9 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C5 | C4 | H7 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C2 | C3 | H8 | 120.4° | 120.0° |
| C3 | C2 | H9 | 119.8° | 120.0° |
| C3 | C4 | H7 | 119.8° | 120.0° |
| C4 | C3 | H8 | 120.4° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | O2 | C8 | 178.9° | 180.0° |
| O1 | C9 | C8 | CL1 | 33.0° | 75.0° |
| O1 | C9 | C8 | C7 | 89.1° | 45.0° |
| O1 | C9 | O2 | H1 | 0.0° | 0.0° |
| O1 | C9 | C8 | H2 | 149.2° | 165.0° |
| O2 | C9 | C8 | CL1 | 148.1° | 105.0° |
| O2 | C9 | C8 | C7 | 89.8° | 135.0° |
| O2 | C9 | C8 | H2 | 31.9° | 15.0° |
| C9 | C8 | CL1 | C7 | 121.2° | 120.0° |
| C9 | C8 | CL1 | H2 | 118.5° | 120.0° |
| C9 | C8 | C7 | H2 | 122.2° | 120.0° |
| C9 | C8 | C7 | C6 | 162.0° | 175.0° |
| C8 | C9 | O2 | H1 | 178.9° | 180.0° |
| C9 | C8 | C7 | H3 | 78.3° | 64.9° |
| C9 | C8 | C7 | H4 | 42.1° | 55.0° |
| CL1 | C8 | C7 | H2 | 118.6° | 120.0° |
| CL1 | C8 | C7 | C6 | 78.8° | 65.0° |
| CL1 | C8 | C7 | H3 | 40.9° | 55.1° |
| CL1 | C8 | C7 | H4 | 161.3° | 175.0° |
| C8 | C7 | C6 | H3 | 119.8° | 120.0° |
| C8 | C7 | C6 | H4 | 119.8° | 119.9° |
| C8 | C7 | C6 | C1 | 99.2° | 90.1° |
| C8 | C7 | C6 | C5 | 80.0° | 90.3° |
| C8 | C7 | H3 | H4 | 120.6° | 119.9° |
| C7 | C6 | C1 | C5 | 179.2° | 179.7° |
| C7 | C6 | C1 | C2 | 178.5° | 180.0° |
| C7 | C6 | C5 | C4 | 178.6° | 180.0° |
| C6 | C7 | C8 | H2 | 39.8° | 55.0° |
| C6 | C7 | H3 | H4 | 120.6° | 120.0° |
| C7 | C6 | C1 | H5 | 1.5° | 0.1° |
| C7 | C6 | C5 | H6 | 1.5° | 0.0° |
| C6 | C1 | C2 | H5 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.3° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C6 | C7 | H3 | 20.6° | 30.0° |
| C1 | C6 | C7 | H4 | 141.0° | 150.0° |
| C1 | C6 | C5 | H6 | 179.3° | 179.6° |
| C6 | C1 | C2 | H9 | 179.6° | 179.9° |
| C5 | C6 | C1 | C2 | 0.7° | 0.3° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C7 | H3 | 160.2° | 149.7° |
| C5 | C6 | C7 | H4 | 39.8° | 29.7° |
| C5 | C6 | C1 | H5 | 179.3° | 179.8° |
| C6 | C5 | C4 | H7 | 179.6° | 179.9° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C1 | C2 | C3 | H8 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C5 | C4 | C3 | H7 | 180.0° | 179.9° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | H8 | 180.0° | 179.7° |
| C3 | C2 | C1 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | H6 | 179.6° | 179.9° |
| C4 | C3 | C2 | H9 | 179.9° | 179.8° |
| H2 | C8 | C7 | H3 | 159.6° | 175.1° |
| H2 | C8 | C7 | H4 | 80.0° | 65.0° |
| H5 | C1 | C2 | H9 | 0.4° | 0.0° |
| H6 | C5 | C4 | H7 | 0.4° | 0.0° |
| H7 | C4 | C3 | H8 | 0.1° | 0.1° |
| H8 | C3 | C2 | H9 | 0.1° | 0.0° |
