WLB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | O4 | sing | 1.36Å | 1.39Å | |
| C2 | O5 | sing | 1.36Å | 1.35Å | |
| C2 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.47Å | 1.47Å | |
| O4 | C9 | sing | 1.43Å | 1.45Å | |
| O5 | C10 | sing | 1.43Å | 1.43Å | |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | O12 | sing | 1.35Å | 1.37Å | |
| C8 | O13 | doub | 1.22Å | 1.23Å | |
| C9 | C14 | sing | 1.51Å | 1.50Å | |
| C10 | C15 | sing | 1.51Å | 1.47Å | |
| C14 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | H27 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| O12 | H33 | sing | 0.97Å | 0.95Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H36 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 116.7° | 119.7° |
| C2 | C1 | O4 | 119.5° | 120.2° |
| C1 | C2 | O5 | 113.6° | 120.0° |
| C1 | C2 | C6 | 121.7° | 119.9° |
| C3 | C1 | O4 | 123.7° | 120.2° |
| C1 | C3 | C7 | 121.9° | 119.6° |
| C1 | C3 | C8 | 119.8° | 120.2° |
| C1 | O4 | C9 | 110.1° | 117.0° |
| O5 | C2 | C6 | 124.4° | 120.0° |
| C2 | O5 | C10 | 114.4° | 117.0° |
| C2 | C6 | C11 | 120.5° | 120.4° |
| C2 | C6 | H26 | 119.8° | 119.8° |
| C7 | C3 | C8 | 118.3° | 120.2° |
| C3 | C7 | C11 | 118.9° | 120.0° |
| C3 | C7 | H27 | 120.5° | 120.0° |
| C3 | C8 | O12 | 113.7° | 120.0° |
| C3 | C8 | O13 | 125.6° | 119.9° |
| O4 | C9 | C14 | 111.0° | 109.5° |
| O4 | C9 | H28 | 109.1° | 109.5° |
| O4 | C9 | H29 | 109.1° | 109.5° |
| O5 | C10 | C15 | 104.9° | 109.4° |
| O5 | C10 | H30 | 110.6° | 109.5° |
| O5 | C10 | H31 | 110.6° | 109.4° |
| C6 | C11 | C7 | 120.2° | 120.4° |
| C11 | C6 | H26 | 119.7° | 119.9° |
| C6 | C11 | H32 | 119.9° | 119.8° |
| C11 | C7 | H27 | 120.5° | 120.0° |
| C7 | C11 | H32 | 119.9° | 119.8° |
| O12 | C8 | O13 | 120.3° | 120.0° |
| C8 | O12 | H33 | 109.5° | 117.0° |
| C9 | C14 | C16 | 122.3° | 120.0° |
| C9 | C14 | C17 | 118.2° | 120.0° |
| C14 | C9 | H28 | 109.1° | 109.4° |
| C14 | C9 | H29 | 109.1° | 109.5° |
| C10 | C15 | C18 | 118.4° | 120.0° |
| C10 | C15 | C19 | 121.6° | 120.0° |
| C15 | C10 | H30 | 110.6° | 109.5° |
| C15 | C10 | H31 | 110.6° | 109.5° |
| C16 | C14 | C17 | 119.6° | 119.9° |
| C14 | C16 | C20 | 119.3° | 120.1° |
| C14 | C16 | H34 | 120.4° | 120.0° |
| C14 | C17 | C21 | 119.2° | 120.0° |
| C14 | C17 | H35 | 120.4° | 120.0° |
| C18 | C15 | C19 | 120.1° | 120.0° |
| C15 | C18 | C22 | 119.7° | 120.0° |
| C15 | C18 | H36 | 120.1° | 120.0° |
| C15 | C19 | C23 | 120.6° | 120.0° |
| C15 | C19 | H37 | 119.7° | 120.1° |
| C16 | C20 | C24 | 121.5° | 119.9° |
| C20 | C16 | H34 | 120.3° | 120.0° |
| C16 | C20 | H38 | 119.2° | 120.1° |
| C17 | C21 | C24 | 121.9° | 120.0° |
| C21 | C17 | H35 | 120.4° | 120.0° |
| C17 | C21 | H39 | 119.1° | 120.0° |
| C18 | C22 | C25 | 120.8° | 120.0° |
| C22 | C18 | H36 | 120.2° | 120.0° |
| C18 | C22 | H40 | 119.6° | 120.0° |
| C19 | C23 | C25 | 119.6° | 120.0° |
| C23 | C19 | H37 | 119.7° | 120.0° |
| C19 | C23 | H41 | 120.2° | 120.0° |
| C20 | C24 | C21 | 118.4° | 120.0° |
| C24 | C20 | H38 | 119.2° | 120.0° |
| C20 | C24 | H42 | 120.8° | 120.0° |
| C24 | C21 | H39 | 119.0° | 120.0° |
| C21 | C24 | H42 | 120.8° | 120.0° |
| C22 | C25 | C23 | 119.2° | 120.0° |
| C25 | C22 | H40 | 119.6° | 120.0° |
| C22 | C25 | H43 | 120.4° | 120.0° |
| C25 | C23 | H41 | 120.2° | 120.0° |
| C23 | C25 | H43 | 120.4° | 120.0° |
| H28 | C9 | H29 | 109.4° | 109.5° |
| H30 | C10 | H31 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | O4 | 176.0° | 179.7° |
| C1 | C2 | O5 | C6 | 174.1° | 180.0° |
| C2 | C1 | C3 | C7 | 2.5° | 0.0° |
| C2 | C1 | C3 | C8 | 177.7° | 180.0° |
| C2 | C1 | O4 | C9 | 78.2° | 90.0° |
| C1 | C2 | O5 | C10 | 165.3° | 180.0° |
| C1 | C2 | C6 | C11 | 4.0° | 0.0° |
| C1 | C2 | C6 | H26 | 176.0° | 180.0° |
| C3 | C1 | C2 | O5 | 177.9° | 180.0° |
| C3 | C1 | C2 | C6 | 3.6° | 0.0° |
| C1 | C3 | C7 | C8 | 179.7° | 180.0° |
| C3 | C1 | O4 | C9 | 97.8° | 90.3° |
| C1 | C3 | C7 | C11 | 1.8° | 0.0° |
| C1 | C3 | C8 | O12 | 56.3° | 180.0° |
| C1 | C3 | C8 | O13 | 131.1° | 0.0° |
| C1 | C3 | C7 | H27 | 178.2° | 180.0° |
| O4 | C1 | C2 | O5 | 5.9° | 0.3° |
| O4 | C1 | C2 | C6 | 179.8° | 179.7° |
| O4 | C1 | C3 | C7 | 178.5° | 179.7° |
| O4 | C1 | C3 | C8 | 1.7° | 0.3° |
| C1 | O4 | C9 | C14 | 165.6° | 180.0° |
| C1 | O4 | C9 | H28 | 45.4° | 60.0° |
| C1 | O4 | C9 | H29 | 74.2° | 60.0° |
| O5 | C2 | C6 | C11 | 177.7° | 180.0° |
| C2 | O5 | C10 | C15 | 177.1° | 180.0° |
| O5 | C2 | C6 | H26 | 2.3° | 0.1° |
| C2 | O5 | C10 | H30 | 63.6° | 60.0° |
| C2 | O5 | C10 | H31 | 57.8° | 60.0° |
| C6 | C2 | O5 | C10 | 20.6° | 0.0° |
| C2 | C6 | C11 | H26 | 180.0° | 179.9° |
| C2 | C6 | C11 | C7 | 3.2° | 0.0° |
| C2 | C6 | C11 | H32 | 176.8° | 180.0° |
| C3 | C7 | C11 | C6 | 2.0° | 0.0° |
| C3 | C7 | C11 | H27 | 180.0° | 180.0° |
| C7 | C3 | C8 | O12 | 123.4° | 0.0° |
| C7 | C3 | C8 | O13 | 49.2° | 180.0° |
| C3 | C7 | C11 | H32 | 178.0° | 180.0° |
| C8 | C3 | C7 | C11 | 178.5° | 180.0° |
| C3 | C8 | O12 | O13 | 173.0° | 179.9° |
| C8 | C3 | C7 | H27 | 1.5° | 0.0° |
| C3 | C8 | O12 | H33 | 173.1° | 180.0° |
| O4 | C9 | C14 | H28 | 120.2° | 120.0° |
| O4 | C9 | C14 | H29 | 120.3° | 120.0° |
| O4 | C9 | C14 | C16 | 30.3° | 90.0° |
| O4 | C9 | C14 | C17 | 149.2° | 90.3° |
| O4 | C9 | H28 | H29 | 119.3° | 120.1° |
| O5 | C10 | C15 | H30 | 119.3° | 120.0° |
| O5 | C10 | C15 | H31 | 119.3° | 119.9° |
| O5 | C10 | C15 | C18 | 145.5° | 90.1° |
| O5 | C10 | C15 | C19 | 35.3° | 90.3° |
| O5 | C10 | H30 | H31 | 122.1° | 120.0° |
| C6 | C11 | C7 | H32 | 180.0° | 180.0° |
| C6 | C11 | C7 | H27 | 178.0° | 180.0° |
| C7 | C11 | C6 | H26 | 176.8° | 180.0° |
| O13 | C8 | O12 | H33 | 0.0° | 0.1° |
| C9 | C14 | C16 | C17 | 179.5° | 179.7° |
| C9 | C14 | C16 | C20 | 179.6° | 180.0° |
| C9 | C14 | C17 | C21 | 179.4° | 180.0° |
| C14 | C9 | H28 | H29 | 119.3° | 120.0° |
| C9 | C14 | C16 | H34 | 0.4° | 0.0° |
| C9 | C14 | C17 | H35 | 0.6° | 0.0° |
| C10 | C15 | C18 | C19 | 179.2° | 179.7° |
| C10 | C15 | C18 | C22 | 179.7° | 180.0° |
| C10 | C15 | C19 | C23 | 179.3° | 180.0° |
| C15 | C10 | H30 | H31 | 122.1° | 120.1° |
| C10 | C15 | C18 | H36 | 0.3° | 0.1° |
| C10 | C15 | C19 | H37 | 0.8° | 0.0° |
| C14 | C16 | C20 | H34 | 180.0° | 180.0° |
| C16 | C14 | C17 | C21 | 0.1° | 0.3° |
| C14 | C16 | C20 | C24 | 0.7° | 0.0° |
| C16 | C14 | C9 | H28 | 89.9° | 30.0° |
| C16 | C14 | C9 | H29 | 150.5° | 150.0° |
| C16 | C14 | C17 | H35 | 179.9° | 179.7° |
| C14 | C16 | C20 | H38 | 179.3° | 179.9° |
| C17 | C14 | C16 | C20 | 0.9° | 0.3° |
| C14 | C17 | C21 | H35 | 180.0° | 179.9° |
| C14 | C17 | C21 | C24 | 1.5° | 0.1° |
| C17 | C14 | C9 | H28 | 90.6° | 149.7° |
| C17 | C14 | C9 | H29 | 28.9° | 29.7° |
| C17 | C14 | C16 | H34 | 179.1° | 179.7° |
| C14 | C17 | C21 | H39 | 178.5° | 180.0° |
| C15 | C18 | C22 | H36 | 180.0° | 179.9° |
| C18 | C15 | C19 | C23 | 1.6° | 0.3° |
| C15 | C18 | C22 | C25 | 0.3° | 0.1° |
| C18 | C15 | C10 | H30 | 26.2° | 29.9° |
| C18 | C15 | C10 | H31 | 95.2° | 150.0° |
| C18 | C15 | C19 | H37 | 178.4° | 179.7° |
| C15 | C18 | C22 | H40 | 179.7° | 179.9° |
| C19 | C15 | C18 | C22 | 0.5° | 0.3° |
| C15 | C19 | C23 | H37 | 180.0° | 179.9° |
| C15 | C19 | C23 | C25 | 1.7° | 0.0° |
| C19 | C15 | C10 | H30 | 154.6° | 149.8° |
| C19 | C15 | C10 | H31 | 84.0° | 29.7° |
| C19 | C15 | C18 | H36 | 179.5° | 179.8° |
| C15 | C19 | C23 | H41 | 178.3° | 180.0° |
| C16 | C20 | C24 | H38 | 180.0° | 180.0° |
| C16 | C20 | C24 | C21 | 0.6° | 0.2° |
| C16 | C20 | C24 | H42 | 179.4° | 179.9° |
| C17 | C21 | C24 | C20 | 1.7° | 0.1° |
| C17 | C21 | C24 | H39 | 180.0° | 179.9° |
| C17 | C21 | C24 | H42 | 178.2° | 180.0° |
| C18 | C22 | C25 | H40 | 180.0° | 180.0° |
| C18 | C22 | C25 | C23 | 0.1° | 0.2° |
| C18 | C22 | C25 | H43 | 179.9° | 180.0° |
| C19 | C23 | C25 | C22 | 0.9° | 0.2° |
| C19 | C23 | C25 | H41 | 180.0° | 180.0° |
| C19 | C23 | C25 | H43 | 179.1° | 179.9° |
| C20 | C24 | C21 | H42 | 180.0° | 179.9° |
| C24 | C20 | C16 | H34 | 179.3° | 180.0° |
| C20 | C24 | C21 | H39 | 178.3° | 179.7° |
| C24 | C21 | C17 | H35 | 178.5° | 179.9° |
| C21 | C24 | C20 | H38 | 179.4° | 179.8° |
| C22 | C25 | C23 | H43 | 180.0° | 179.8° |
| C25 | C22 | C18 | H36 | 179.7° | 180.0° |
| C22 | C25 | C23 | H41 | 179.1° | 179.8° |
| C25 | C23 | C19 | H37 | 178.2° | 179.9° |
| C23 | C25 | C22 | H40 | 179.9° | 179.8° |
| H26 | C6 | C11 | H32 | 3.2° | 0.0° |
| H27 | C7 | C11 | H32 | 2.0° | 0.0° |
| H34 | C16 | C20 | H38 | 0.7° | 0.1° |
| H35 | C17 | C21 | H39 | 1.5° | 0.1° |
| H36 | C18 | C22 | H40 | 0.3° | 0.0° |
| H37 | C19 | C23 | H41 | 1.7° | 0.1° |
| H38 | C20 | C24 | H42 | 0.7° | 0.0° |
| H39 | C21 | C24 | H42 | 1.8° | 0.2° |
| H40 | C22 | C25 | H43 | 0.1° | 0.0° |
| H41 | C23 | C25 | H43 | 0.9° | 0.1° |
