W40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C16 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C10 | doub | 1.22Å | 1.23Å | |
| C14 | F1 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| C10 | N1 | sing | 1.35Å | 1.39Å | |
| C9 | C8 | doub | 1.36Å | 1.35Å | |
| N1 | C11 | sing | 1.34Å | 1.38Å | |
| C8 | N | sing | 1.36Å | 1.38Å | |
| C11 | N | sing | 1.34Å | 1.38Å | |
| C11 | O1 | doub | 1.22Å | 1.22Å | |
| N | C1 | sing | 1.46Å | 1.49Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C16 | C15 | 117.9° | 119.9° |
| F | C16 | C17 | 118.3° | 119.9° |
| C15 | C16 | C17 | 123.8° | 120.1° |
| C16 | C15 | C14 | 116.0° | 120.2° |
| C16 | C15 | H6 | 122.0° | 119.9° |
| C16 | C17 | C12 | 118.4° | 119.9° |
| C16 | C17 | H14 | 120.8° | 120.1° |
| C15 | C14 | F1 | 117.8° | 119.9° |
| C15 | C14 | C13 | 123.7° | 120.1° |
| C14 | C15 | H6 | 122.0° | 119.9° |
| C17 | C12 | C13 | 119.6° | 119.8° |
| C17 | C12 | C9 | 120.0° | 120.1° |
| C12 | C17 | H14 | 120.8° | 120.0° |
| O | C10 | C9 | 125.5° | 120.7° |
| O | C10 | N1 | 120.1° | 120.6° |
| F1 | C14 | C13 | 118.5° | 120.0° |
| C14 | C13 | C12 | 118.5° | 119.9° |
| C14 | C13 | H5 | 120.8° | 120.0° |
| C13 | C12 | C9 | 120.4° | 120.1° |
| C12 | C13 | H5 | 120.8° | 120.1° |
| C12 | C9 | C10 | 121.5° | 120.8° |
| C12 | C9 | C8 | 120.4° | 120.9° |
| C9 | C10 | N1 | 114.5° | 118.7° |
| C10 | C9 | C8 | 118.1° | 118.3° |
| C10 | N1 | C11 | 127.6° | 120.3° |
| C10 | N1 | H10 | 116.2° | 119.8° |
| C9 | C8 | N | 123.7° | 119.5° |
| C9 | C8 | H4 | 118.2° | 120.2° |
| N1 | C11 | N | 114.9° | 121.8° |
| N1 | C11 | O1 | 122.0° | 119.1° |
| C11 | N1 | H10 | 116.2° | 119.8° |
| C8 | N | C11 | 121.2° | 121.4° |
| C8 | N | C1 | 120.6° | 119.3° |
| N | C8 | H4 | 118.1° | 120.3° |
| N | C11 | O1 | 123.1° | 119.1° |
| C11 | N | C1 | 118.1° | 119.3° |
| N | C1 | C | 111.4° | 109.5° |
| N | C1 | C2 | 110.7° | 109.5° |
| N | C1 | H1 | 107.7° | 109.5° |
| C | C1 | C2 | 112.2° | 109.4° |
| C | C1 | H1 | 107.2° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | C7 | 120.5° | 120.0° |
| C2 | C1 | H1 | 107.3° | 109.5° |
| C3 | C2 | C7 | 118.4° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C2 | C7 | C6 | 120.7° | 120.0° |
| C2 | C7 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | H11 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C6 | C7 | H3 | 119.7° | 120.0° |
| C7 | C6 | H13 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H11 | 119.9° | 120.0° |
| C4 | C5 | H12 | 120.2° | 120.0° |
| C6 | C5 | H12 | 120.2° | 120.1° |
| C5 | C6 | H13 | 119.8° | 119.9° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C16 | C15 | C17 | 180.0° | 179.7° |
| F | C16 | C15 | C14 | 180.0° | 180.0° |
| F | C16 | C17 | C12 | 179.7° | 179.7° |
| F | C16 | C15 | H6 | 0.0° | 0.0° |
| F | C16 | C17 | H14 | 0.2° | 0.2° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.3° | 0.6° |
| C16 | C15 | C14 | F1 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H14 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C12 | H14 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.6° | 0.5° |
| C16 | C17 | C12 | C9 | 179.6° | 179.7° |
| C17 | C16 | C15 | H6 | 179.9° | 179.7° |
| C15 | C14 | F1 | C13 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H5 | 179.7° | 179.9° |
| C17 | C12 | C13 | C14 | 0.6° | 0.2° |
| C17 | C12 | C13 | C9 | 179.0° | 179.8° |
| C17 | C12 | C9 | C10 | 133.1° | 114.7° |
| C17 | C12 | C9 | C8 | 47.4° | 65.3° |
| C17 | C12 | C13 | H5 | 179.4° | 179.8° |
| O | C10 | C9 | C12 | 0.3° | 0.0° |
| O | C10 | C9 | N1 | 179.9° | 180.0° |
| O | C10 | C9 | C8 | 179.9° | 180.0° |
| O | C10 | N1 | C11 | 179.9° | 179.8° |
| O | C10 | N1 | H10 | 0.1° | 0.0° |
| F1 | C14 | C13 | C12 | 179.7° | 180.0° |
| F1 | C14 | C13 | H5 | 0.3° | 0.0° |
| F1 | C14 | C15 | H6 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C9 | 179.6° | 180.0° |
| C13 | C14 | C15 | H6 | 179.9° | 179.9° |
| C13 | C12 | C9 | C10 | 47.9° | 65.0° |
| C13 | C12 | C9 | C8 | 131.7° | 115.0° |
| C13 | C12 | C17 | H14 | 179.5° | 180.0° |
| C12 | C9 | C10 | C8 | 179.6° | 180.0° |
| C12 | C9 | C10 | N1 | 179.7° | 180.0° |
| C12 | C9 | C8 | N | 179.8° | 180.0° |
| C12 | C9 | C8 | H4 | 0.3° | 0.3° |
| C9 | C12 | C13 | H5 | 0.4° | 0.0° |
| C9 | C12 | C17 | H14 | 0.4° | 0.2° |
| C9 | C10 | N1 | C11 | 0.2° | 0.2° |
| C10 | C9 | C8 | N | 0.2° | 0.0° |
| C10 | C9 | C8 | H4 | 179.8° | 179.7° |
| C9 | C10 | N1 | H10 | 179.9° | 180.0° |
| N1 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | N1 | C11 | H10 | 180.0° | 179.8° |
| C10 | N1 | C11 | N | 0.2° | 0.5° |
| C10 | N1 | C11 | O1 | 179.9° | 179.9° |
| C9 | C8 | N | H4 | 180.0° | 179.7° |
| C9 | C8 | N | C11 | 0.2° | 0.2° |
| C9 | C8 | N | C1 | 179.4° | 179.7° |
| N1 | C11 | N | C8 | 0.2° | 0.5° |
| N1 | C11 | N | O1 | 179.9° | 179.4° |
| N1 | C11 | N | C1 | 179.4° | 179.5° |
| C8 | N | C11 | C1 | 179.3° | 180.0° |
| C8 | N | C11 | O1 | 179.9° | 179.9° |
| C8 | N | C1 | C | 33.7° | 56.0° |
| C8 | N | C1 | C2 | 91.9° | 64.0° |
| C8 | N | C1 | H1 | 151.0° | 176.0° |
| C11 | N | C1 | C | 147.1° | 124.0° |
| C11 | N | C1 | C2 | 87.3° | 116.0° |
| C11 | N | C1 | H1 | 29.7° | 4.0° |
| C11 | N | C8 | H4 | 179.8° | 180.0° |
| N | C11 | N1 | H10 | 179.8° | 179.7° |
| O1 | C11 | N | C1 | 0.6° | 0.1° |
| O1 | C11 | N1 | H10 | 0.1° | 0.3° |
| N | C1 | C | C2 | 124.8° | 120.0° |
| N | C1 | C | H1 | 117.6° | 120.0° |
| N | C1 | C2 | H1 | 117.3° | 120.1° |
| N | C1 | C2 | C3 | 17.7° | 33.2° |
| N | C1 | C2 | C7 | 162.2° | 147.1° |
| C1 | N | C8 | H4 | 0.6° | 0.0° |
| N | C1 | C | H7 | 180.0° | 60.1° |
| N | C1 | C | H8 | 60.0° | 60.0° |
| N | C1 | C | H9 | 60.0° | 180.0° |
| C | C1 | C2 | H1 | 117.5° | 120.0° |
| C | C1 | C2 | C3 | 107.5° | 153.2° |
| C | C1 | C2 | C7 | 72.6° | 27.2° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 0.0° | 0.0° |
| C1 | C2 | C7 | H3 | 0.1° | 0.1° |
| C2 | C1 | C | H7 | 55.2° | 180.0° |
| C2 | C1 | C | H8 | 175.2° | 60.0° |
| C2 | C1 | C | H9 | 64.8° | 60.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 135.0° | 86.8° |
| C3 | C2 | C7 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C2 | C1 | H1 | 44.9° | 92.8° |
| C7 | C2 | C3 | H2 | 179.9° | 179.7° |
| C2 | C7 | C6 | H13 | 179.9° | 180.0° |
| C3 | C4 | C5 | H11 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.2° |
| C7 | C6 | C5 | H13 | 180.0° | 180.0° |
| C7 | C6 | C5 | H12 | 179.9° | 180.0° |
| C4 | C5 | C6 | H12 | 180.0° | 179.8° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H13 | 179.9° | 179.7° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H11 | 179.9° | 179.8° |
| H1 | C1 | C | H7 | 62.4° | 60.0° |
| H1 | C1 | C | H8 | 57.6° | 180.0° |
| H1 | C1 | C | H9 | 177.6° | 60.0° |
| H2 | C3 | C4 | H11 | 0.0° | 0.1° |
| H3 | C7 | C6 | H13 | 0.1° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C4 | C5 | H12 | 0.0° | 0.0° |
| H12 | C5 | C6 | H13 | 0.1° | 0.0° |
