W4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| F17 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O4 | C2 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 119.6° | 120.1° |
| C15 | C14 | C13 | 119.7° | 120.2° |
| C14 | C15 | H29 | 120.2° | 120.0° |
| C15 | C14 | H28 | 120.1° | 119.9° |
| C15 | C16 | F17 | 119.6° | 120.1° |
| C15 | C16 | C11 | 122.2° | 119.8° |
| C16 | C15 | H29 | 120.2° | 119.9° |
| C14 | C13 | C12 | 120.2° | 120.2° |
| C14 | C13 | H27 | 119.9° | 119.9° |
| C13 | C14 | H28 | 120.2° | 119.9° |
| F17 | C16 | C11 | 118.2° | 120.1° |
| C16 | C11 | C12 | 117.5° | 119.8° |
| C16 | C11 | C8 | 122.9° | 120.1° |
| C13 | C12 | C11 | 120.8° | 119.9° |
| C12 | C13 | H27 | 119.9° | 119.9° |
| C13 | C12 | H26 | 119.6° | 120.1° |
| C12 | C11 | C8 | 119.5° | 120.1° |
| C11 | C12 | H26 | 119.6° | 120.0° |
| C11 | C8 | C9 | 120.2° | 120.1° |
| C11 | C8 | C7 | 121.1° | 120.1° |
| C8 | C9 | C10 | 120.7° | 119.8° |
| C9 | C8 | C7 | 118.6° | 119.8° |
| C8 | C9 | H24 | 119.6° | 120.1° |
| C9 | C10 | C5 | 120.7° | 120.1° |
| C9 | C10 | H25 | 119.7° | 119.9° |
| C10 | C9 | H24 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | H23 | 119.7° | 120.1° |
| C10 | C5 | C6 | 118.6° | 120.3° |
| C10 | C5 | C2 | 120.9° | 119.8° |
| C5 | C10 | H25 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.7° | 120.1° |
| C7 | C6 | H22 | 119.7° | 120.0° |
| C6 | C7 | H23 | 119.7° | 120.1° |
| O4 | C2 | C5 | 110.9° | 109.5° |
| O4 | C2 | C1 | 109.5° | 109.5° |
| O4 | C2 | H3 | 109.0° | 109.5° |
| C2 | O4 | H21 | 109.5° | 114.0° |
| C6 | C5 | C2 | 120.4° | 119.9° |
| C5 | C6 | H22 | 119.7° | 119.9° |
| C5 | C2 | C1 | 111.8° | 109.5° |
| C5 | C2 | H3 | 107.8° | 109.4° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C1 | C2 | H3 | 107.7° | 109.5° |
| H20 | C1 | H19 | 109.5° | 109.5° |
| H20 | C1 | H18 | 109.4° | 109.5° |
| H19 | C1 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H29 | 180.0° | 180.0° |
| C15 | C14 | C13 | H28 | 180.0° | 180.0° |
| C14 | C15 | C16 | F17 | 179.7° | 179.9° |
| C14 | C15 | C16 | C11 | 1.4° | 0.2° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C15 | C14 | C13 | H27 | 179.5° | 179.7° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | F17 | C11 | 179.0° | 179.8° |
| C15 | C16 | C11 | C12 | 1.3° | 0.4° |
| C15 | C16 | C11 | C8 | 178.5° | 180.0° |
| C16 | C15 | C14 | H28 | 179.6° | 180.0° |
| C14 | C13 | C12 | H27 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.6° | 0.2° |
| C13 | C14 | C15 | H29 | 179.6° | 179.9° |
| C14 | C13 | C12 | H26 | 179.4° | 179.8° |
| F17 | C16 | C11 | C12 | 179.8° | 179.7° |
| F17 | C16 | C11 | C8 | 2.6° | 0.1° |
| F17 | C16 | C15 | H29 | 0.3° | 0.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.4° |
| C16 | C11 | C12 | C8 | 177.3° | 179.6° |
| C16 | C11 | C8 | C9 | 130.6° | 130.4° |
| C16 | C11 | C8 | C7 | 45.7° | 49.6° |
| C11 | C16 | C15 | H29 | 178.6° | 179.8° |
| C16 | C11 | C12 | H26 | 179.7° | 179.6° |
| C13 | C12 | C11 | H26 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 177.6° | 180.0° |
| C12 | C13 | C14 | H28 | 179.4° | 180.0° |
| C12 | C11 | C8 | C9 | 46.6° | 50.0° |
| C12 | C11 | C8 | C7 | 137.1° | 130.0° |
| C11 | C12 | C13 | H27 | 179.4° | 180.0° |
| C11 | C8 | C9 | C7 | 176.4° | 180.0° |
| C11 | C8 | C9 | C10 | 178.9° | 179.7° |
| C11 | C8 | C7 | C6 | 178.6° | 180.0° |
| C11 | C8 | C7 | H23 | 1.4° | 0.0° |
| C11 | C8 | C9 | H24 | 1.1° | 0.0° |
| C8 | C11 | C12 | H26 | 2.4° | 0.0° |
| C8 | C9 | C10 | H24 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 1.8° | 0.6° |
| C9 | C8 | C7 | C6 | 2.3° | 0.0° |
| C9 | C8 | C7 | H23 | 177.7° | 180.0° |
| C8 | C9 | C10 | H25 | 178.2° | 180.0° |
| C10 | C9 | C8 | C7 | 2.5° | 0.3° |
| C9 | C10 | C5 | H25 | 180.0° | 179.4° |
| C9 | C10 | C5 | C6 | 0.8° | 0.6° |
| C9 | C10 | C5 | C2 | 179.6° | 179.7° |
| C8 | C7 | C6 | H23 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.3° | 0.1° |
| C8 | C7 | C6 | H22 | 178.7° | 180.0° |
| C7 | C8 | C9 | H24 | 177.5° | 180.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.3° |
| C10 | C5 | C2 | O4 | 12.5° | 39.7° |
| C10 | C5 | C6 | C2 | 178.8° | 179.7° |
| C10 | C5 | C2 | C1 | 135.0° | 80.3° |
| C10 | C5 | C6 | H22 | 179.4° | 179.7° |
| C10 | C5 | C2 | H3 | 106.8° | 159.7° |
| C5 | C10 | C9 | H24 | 178.2° | 179.7° |
| C7 | C6 | C5 | H22 | 180.0° | 179.9° |
| C7 | C6 | C5 | C2 | 179.4° | 180.0° |
| O4 | C2 | C5 | C6 | 168.7° | 140.0° |
| O4 | C2 | C5 | C1 | 122.5° | 120.0° |
| O4 | C2 | C5 | H3 | 119.3° | 120.0° |
| O4 | C2 | C1 | H3 | 118.4° | 120.0° |
| O4 | C2 | C1 | H20 | 180.0° | 60.0° |
| O4 | C2 | C1 | H19 | 60.0° | 60.0° |
| O4 | C2 | C1 | H18 | 60.0° | 180.0° |
| C6 | C5 | C2 | C1 | 46.2° | 100.0° |
| C5 | C6 | C7 | H23 | 178.7° | 180.0° |
| C6 | C5 | C10 | H25 | 179.2° | 179.9° |
| C6 | C5 | C2 | H3 | 72.0° | 20.0° |
| C5 | C2 | C1 | H3 | 118.3° | 119.9° |
| C2 | C5 | C6 | H22 | 0.6° | 0.1° |
| C2 | C5 | C10 | H25 | 0.4° | 0.3° |
| C5 | C2 | C1 | H20 | 56.7° | 60.0° |
| C5 | C2 | C1 | H19 | 63.3° | 180.0° |
| C5 | C2 | C1 | H18 | 176.6° | 60.0° |
| C5 | C2 | O4 | H21 | 180.0° | 60.0° |
| C2 | C1 | H20 | H19 | 120.0° | 120.0° |
| C2 | C1 | H20 | H18 | 120.0° | 120.0° |
| C2 | C1 | H19 | H18 | 120.0° | 120.0° |
| C1 | C2 | O4 | H21 | 56.1° | 60.0° |
| H22 | C6 | C7 | H23 | 1.3° | 0.1° |
| H25 | C10 | C9 | H24 | 1.8° | 0.3° |
| H27 | C13 | C12 | H26 | 0.6° | 0.1° |
| H27 | C13 | C14 | H28 | 0.5° | 0.2° |
| H29 | C15 | C14 | H28 | 0.4° | 0.0° |
| H20 | C1 | H19 | H18 | 120.0° | 120.0° |
| H20 | C1 | C2 | H3 | 61.6° | 180.0° |
| H19 | C1 | C2 | H3 | 178.4° | 60.0° |
| H18 | C1 | C2 | H3 | 58.4° | 59.9° |
| H3 | C2 | O4 | H21 | 61.4° | 180.0° |
