WKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C15 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.34Å | Aromatic |
| C8 | O13 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | CL14 | sing | 1.74Å | 1.70Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| O13 | C19 | sing | 1.36Å | 1.40Å | |
| C15 | C16 | sing | 1.51Å | 1.47Å | |
| C16 | O17 | doub | 1.21Å | 1.24Å | |
| C16 | O18 | sing | 1.34Å | 1.32Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| O18 | H10 | sing | 0.97Å | 0.95Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 120.3° |
| C1 | C2 | C3 | 117.8° | 120.1° |
| C1 | C2 | C15 | 120.3° | 119.9° |
| C2 | C1 | H1 | 120.4° | 119.9° |
| C1 | C6 | C5 | 122.7° | 120.1° |
| C6 | C1 | H1 | 120.4° | 119.8° |
| C1 | C6 | H4 | 118.6° | 120.0° |
| C3 | C2 | C15 | 121.8° | 120.0° |
| C2 | C3 | C4 | 122.4° | 119.9° |
| C2 | C3 | H2 | 118.8° | 120.0° |
| C2 | C15 | C16 | 113.7° | 109.4° |
| C2 | C15 | H8 | 108.4° | 109.5° |
| C2 | C15 | H9 | 108.4° | 109.5° |
| C3 | C4 | C5 | 118.8° | 119.8° |
| C3 | C4 | C7 | 119.2° | 120.1° |
| C4 | C3 | H2 | 118.8° | 120.1° |
| C5 | C4 | C7 | 122.0° | 120.1° |
| C4 | C5 | C6 | 118.5° | 119.8° |
| C4 | C5 | H3 | 120.7° | 120.1° |
| C4 | C7 | C8 | 124.0° | 120.1° |
| C4 | C7 | C12 | 117.0° | 120.1° |
| C6 | C5 | H3 | 120.7° | 120.0° |
| C5 | C6 | H4 | 118.7° | 119.9° |
| C8 | C7 | C12 | 118.9° | 119.8° |
| C7 | C8 | C9 | 125.3° | 119.7° |
| C7 | C8 | O13 | 113.6° | 120.1° |
| C7 | C12 | C11 | 116.8° | 119.9° |
| C7 | C12 | H7 | 121.6° | 120.0° |
| C9 | C8 | O13 | 121.0° | 120.1° |
| C8 | C9 | C10 | 116.3° | 120.0° |
| C8 | C9 | H5 | 121.9° | 120.0° |
| C8 | O13 | C19 | 121.0° | 118.0° |
| C9 | C10 | C11 | 121.6° | 120.3° |
| C9 | C10 | CL14 | 114.5° | 119.8° |
| C10 | C9 | H5 | 121.9° | 120.0° |
| C11 | C10 | CL14 | 123.9° | 119.9° |
| C10 | C11 | C12 | 121.1° | 120.2° |
| C10 | C11 | H6 | 119.5° | 119.9° |
| C12 | C11 | H6 | 119.4° | 119.9° |
| C11 | C12 | H7 | 121.6° | 120.0° |
| O13 | C19 | C20 | 120.0° | 120.0° |
| O13 | C19 | C24 | 117.5° | 120.1° |
| C15 | C16 | O17 | 125.1° | 120.1° |
| C15 | C16 | O18 | 115.2° | 120.0° |
| C16 | C15 | H8 | 108.4° | 109.5° |
| C16 | C15 | H9 | 108.4° | 109.5° |
| O17 | C16 | O18 | 119.8° | 119.9° |
| C16 | O18 | H10 | 109.5° | 117.0° |
| C20 | C19 | C24 | 122.4° | 119.9° |
| C19 | C20 | C21 | 115.4° | 119.9° |
| C19 | C20 | H11 | 122.3° | 120.1° |
| C19 | C24 | C23 | 119.6° | 119.9° |
| C19 | C24 | H15 | 120.2° | 120.0° |
| C20 | C21 | C22 | 124.2° | 120.1° |
| C21 | C20 | H11 | 122.3° | 120.0° |
| C20 | C21 | H12 | 117.9° | 120.0° |
| C21 | C22 | C23 | 119.5° | 120.1° |
| C22 | C21 | H12 | 117.9° | 120.0° |
| C21 | C22 | H13 | 120.3° | 119.9° |
| C22 | C23 | C24 | 118.7° | 120.1° |
| C23 | C22 | H13 | 120.3° | 120.0° |
| C22 | C23 | H14 | 120.7° | 120.0° |
| C24 | C23 | H14 | 120.6° | 119.9° |
| C23 | C24 | H15 | 120.2° | 120.0° |
| H8 | C15 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C15 | 175.6° | 180.0° |
| C1 | C2 | C3 | C4 | 8.6° | 0.0° |
| C2 | C1 | C6 | C5 | 5.2° | 0.0° |
| C1 | C2 | C15 | C16 | 95.2° | 90.0° |
| C1 | C2 | C3 | H2 | 171.4° | 180.0° |
| C2 | C1 | C6 | H4 | 174.8° | 180.0° |
| C1 | C2 | C15 | H8 | 25.4° | 150.0° |
| C1 | C2 | C15 | H9 | 144.2° | 30.0° |
| C6 | C1 | C2 | C3 | 7.9° | 0.0° |
| C6 | C1 | C2 | C15 | 176.5° | 180.0° |
| C1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | H3 | 177.2° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 6.3° | 0.0° |
| C2 | C3 | C4 | C7 | 173.8° | 180.0° |
| C3 | C2 | C15 | C16 | 80.3° | 90.0° |
| C3 | C2 | C1 | H1 | 172.1° | 179.7° |
| C3 | C2 | C15 | H8 | 159.1° | 30.0° |
| C3 | C2 | C15 | H9 | 40.4° | 150.0° |
| C15 | C2 | C3 | C4 | 175.8° | 179.9° |
| C2 | C15 | C16 | H8 | 120.6° | 120.0° |
| C2 | C15 | C16 | H9 | 120.6° | 120.0° |
| C2 | C15 | C16 | O17 | 34.6° | 0.0° |
| C2 | C15 | C16 | O18 | 146.5° | 180.0° |
| C15 | C2 | C1 | H1 | 3.5° | 0.3° |
| C15 | C2 | C3 | H2 | 4.2° | 0.0° |
| C2 | C15 | H8 | H9 | 118.1° | 120.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 3.1° | 0.0° |
| C3 | C4 | C7 | C8 | 46.6° | 130.0° |
| C3 | C4 | C7 | C12 | 131.0° | 50.3° |
| C3 | C4 | C5 | H3 | 176.9° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 133.3° | 50.0° |
| C5 | C4 | C7 | C12 | 49.1° | 129.7° |
| C5 | C4 | C3 | H2 | 173.7° | 180.0° |
| C4 | C5 | C6 | H4 | 177.2° | 180.0° |
| C7 | C4 | C5 | C6 | 177.0° | 180.0° |
| C4 | C7 | C8 | C12 | 177.5° | 179.7° |
| C4 | C7 | C8 | C9 | 176.0° | 180.0° |
| C4 | C7 | C8 | O13 | 6.6° | 0.1° |
| C4 | C7 | C12 | C11 | 175.6° | 179.7° |
| C7 | C4 | C3 | H2 | 6.2° | 0.1° |
| C7 | C4 | C5 | H3 | 3.1° | 0.0° |
| C4 | C7 | C12 | H7 | 4.4° | 0.0° |
| C5 | C6 | C1 | H1 | 174.8° | 179.7° |
| C7 | C8 | C9 | O13 | 177.2° | 179.9° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C12 | C11 | 2.1° | 0.6° |
| C7 | C8 | O13 | C19 | 172.4° | 179.3° |
| C7 | C8 | C9 | H5 | 179.0° | 180.0° |
| C8 | C7 | C12 | H7 | 178.0° | 179.7° |
| C12 | C7 | C8 | C9 | 1.5° | 0.3° |
| C12 | C7 | C8 | O13 | 175.9° | 179.7° |
| C7 | C12 | C11 | C10 | 2.2° | 0.6° |
| C7 | C12 | C11 | H7 | 180.0° | 179.7° |
| C7 | C12 | C11 | H6 | 177.8° | 179.7° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | CL14 | 179.7° | 180.0° |
| C9 | C8 | O13 | C19 | 10.1° | 0.6° |
| O13 | C8 | C9 | C10 | 176.3° | 179.9° |
| C8 | O13 | C19 | C20 | 111.2° | 90.0° |
| C8 | O13 | C19 | C24 | 73.2° | 90.3° |
| O13 | C8 | C9 | H5 | 3.7° | 0.1° |
| C9 | C10 | C11 | CL14 | 178.6° | 180.0° |
| C9 | C10 | C11 | C12 | 1.7° | 0.2° |
| C9 | C10 | C11 | H6 | 178.3° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | H5 | 179.0° | 180.0° |
| C10 | C11 | C12 | H7 | 177.8° | 179.7° |
| CL14 | C10 | C11 | C12 | 179.6° | 179.7° |
| CL14 | C10 | C9 | H5 | 0.2° | 0.0° |
| CL14 | C10 | C11 | H6 | 0.3° | 0.0° |
| O13 | C19 | C20 | C24 | 175.3° | 179.7° |
| O13 | C19 | C20 | C21 | 176.6° | 179.9° |
| O13 | C19 | C24 | C23 | 178.2° | 179.7° |
| O13 | C19 | C20 | H11 | 3.4° | 0.1° |
| O13 | C19 | C24 | H15 | 1.8° | 0.0° |
| C15 | C16 | O17 | O18 | 178.9° | 180.0° |
| C16 | C15 | H8 | H9 | 118.0° | 120.0° |
| C15 | C16 | O18 | H10 | 179.0° | 180.0° |
| O17 | C16 | C15 | H8 | 86.0° | 120.0° |
| O17 | C16 | C15 | H9 | 155.2° | 120.0° |
| O17 | C16 | O18 | H10 | 0.0° | 0.0° |
| O18 | C16 | C15 | H8 | 92.9° | 60.0° |
| O18 | C16 | C15 | H9 | 25.8° | 60.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.0° | 0.0° |
| C20 | C19 | C24 | C23 | 2.7° | 0.6° |
| C19 | C20 | C21 | H12 | 178.9° | 179.9° |
| C20 | C19 | C24 | H15 | 177.3° | 179.7° |
| C24 | C19 | C20 | C21 | 1.3° | 0.3° |
| C19 | C24 | C23 | C22 | 1.8° | 0.6° |
| C19 | C24 | C23 | H15 | 180.0° | 179.7° |
| C24 | C19 | C20 | H11 | 178.7° | 179.7° |
| C19 | C24 | C23 | H14 | 178.2° | 179.7° |
| C20 | C21 | C22 | H12 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.9° | 0.0° |
| C20 | C21 | C22 | H13 | 178.1° | 179.9° |
| C21 | C22 | C23 | H13 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.3° |
| C22 | C21 | C20 | H11 | 178.9° | 180.0° |
| C21 | C22 | C23 | H14 | 179.6° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.7° |
| C23 | C22 | C21 | H12 | 178.1° | 179.9° |
| C22 | C23 | C24 | H15 | 178.2° | 179.7° |
| C24 | C23 | C22 | H13 | 179.6° | 179.7° |
| H1 | C1 | C6 | H4 | 5.2° | 0.2° |
| H3 | C5 | C6 | H4 | 2.8° | 0.0° |
| H6 | C11 | C12 | H7 | 2.2° | 0.0° |
| H11 | C20 | C21 | H12 | 1.1° | 0.1° |
| H12 | C21 | C22 | H13 | 1.9° | 0.1° |
| H13 | C22 | C23 | H14 | 0.4° | 0.0° |
| H14 | C23 | C24 | H15 | 1.8° | 0.1° |
