WUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C1 | C4 | sing | 1.54Å | 1.55Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C4 | C3 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | C17 | sing | 1.51Å | 1.52Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.48Å | |
| C17 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | N3 | sing | 1.36Å | 1.40Å | Aromatic |
| C19 | N3 | sing | 1.46Å | 1.47Å | |
| O | C15 | doub | 1.22Å | 1.23Å | |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.42Å | 1.47Å | |
| C11 | C12 | doub | 1.39Å | 1.37Å | |
| N3 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| C15 | N | sing | 1.35Å | 1.40Å | |
| C12 | C13 | sing | 1.40Å | 1.43Å | |
| N2 | C18 | doub | 1.31Å | 1.31Å | Aromatic |
| N | C14 | sing | 1.36Å | 1.36Å | |
| F | C16 | sing | 1.40Å | 1.31Å | |
| C13 | C14 | doub | 1.35Å | 1.35Å | |
| C13 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | F1 | sing | 1.40Å | 1.37Å | |
| C16 | F2 | sing | 1.40Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 117.2° | 113.6° |
| C | C1 | C4 | 115.0° | 113.6° |
| C | C1 | H1 | 111.8° | 112.9° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H18 | 109.4° | 109.5° |
| C2 | C1 | C4 | 88.1° | 87.1° |
| C1 | C2 | C3 | 86.3° | 87.0° |
| C2 | C1 | H1 | 111.4° | 113.6° |
| C1 | C2 | H2 | 114.9° | 113.6° |
| C1 | C2 | H3 | 114.9° | 113.6° |
| C1 | C4 | C3 | 86.2° | 87.1° |
| C4 | C1 | H1 | 111.4° | 113.7° |
| C1 | C4 | H14 | 114.9° | 113.6° |
| C1 | C4 | H15 | 114.9° | 113.6° |
| C2 | C3 | C4 | 87.8° | 87.1° |
| C2 | C3 | C5 | 117.9° | 113.6° |
| C2 | C3 | C17 | 116.3° | 113.6° |
| C3 | C2 | H2 | 114.9° | 113.6° |
| C3 | C2 | H3 | 114.9° | 113.6° |
| C4 | C3 | C5 | 112.6° | 113.6° |
| C4 | C3 | C17 | 114.2° | 113.7° |
| C3 | C4 | H14 | 114.9° | 113.6° |
| C3 | C4 | H15 | 114.9° | 113.7° |
| C7 | C6 | C5 | 120.6° | 120.3° |
| C6 | C7 | C8 | 120.1° | 120.2° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| C7 | C6 | H13 | 119.7° | 119.9° |
| C6 | C5 | C3 | 121.2° | 119.9° |
| C6 | C5 | C10 | 118.8° | 120.1° |
| C5 | C6 | H13 | 119.7° | 119.9° |
| C7 | C8 | C9 | 120.3° | 119.8° |
| C8 | C7 | H4 | 120.0° | 119.9° |
| C7 | C8 | H5 | 119.8° | 120.1° |
| C5 | C3 | C17 | 107.2° | 112.8° |
| C3 | C5 | C10 | 119.9° | 119.9° |
| C3 | C17 | N1 | 127.6° | 126.3° |
| C3 | C17 | N3 | 124.7° | 126.3° |
| C5 | C10 | C9 | 120.8° | 119.9° |
| C5 | C10 | H6 | 119.6° | 120.1° |
| C8 | C9 | C10 | 119.4° | 119.7° |
| C8 | C9 | C11 | 120.7° | 120.2° |
| C9 | C8 | H5 | 119.9° | 120.1° |
| C10 | C9 | C11 | 119.9° | 120.1° |
| C9 | C10 | H6 | 119.6° | 120.1° |
| C9 | C11 | C15 | 120.5° | 120.5° |
| C9 | C11 | C12 | 119.2° | 120.6° |
| N1 | C17 | N3 | 107.7° | 107.4° |
| C17 | N1 | N2 | 107.8° | 109.6° |
| C17 | N3 | C19 | 127.6° | 127.0° |
| C17 | N3 | C18 | 106.4° | 106.0° |
| C19 | N3 | C18 | 126.0° | 127.0° |
| N3 | C19 | H9 | 109.5° | 109.5° |
| N3 | C19 | H10 | 109.5° | 109.5° |
| N3 | C19 | H11 | 109.5° | 109.5° |
| O | C15 | C11 | 124.8° | 120.1° |
| O | C15 | N | 119.7° | 120.1° |
| N1 | N2 | C18 | 107.8° | 109.7° |
| C15 | C11 | C12 | 120.2° | 118.9° |
| C11 | C15 | N | 115.5° | 119.8° |
| C11 | C12 | C13 | 120.2° | 119.0° |
| C11 | C12 | H7 | 119.9° | 120.5° |
| N3 | C18 | N2 | 110.2° | 107.3° |
| N3 | C18 | H19 | 124.9° | 126.4° |
| C15 | N | C14 | 123.2° | 121.0° |
| C15 | N | H12 | 118.4° | 119.5° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C12 | C13 | C16 | 119.8° | 119.9° |
| C13 | C12 | H7 | 119.9° | 120.5° |
| N2 | C18 | H19 | 124.9° | 126.3° |
| N | C14 | C13 | 121.3° | 121.1° |
| N | C14 | H8 | 119.4° | 119.4° |
| C14 | N | H12 | 118.4° | 119.5° |
| F | C16 | C13 | 110.1° | 109.5° |
| F | C16 | F1 | 106.9° | 109.4° |
| F | C16 | F2 | 105.6° | 109.4° |
| C14 | C13 | C16 | 120.7° | 119.9° |
| C13 | C14 | H8 | 119.3° | 119.5° |
| C13 | C16 | F1 | 114.1° | 109.5° |
| C13 | C16 | F2 | 112.2° | 109.5° |
| F1 | C16 | F2 | 107.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 112.9° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H14 | C4 | H15 | 109.5° | 112.9° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C4 | 117.3° | 114.6° |
| C | C1 | C2 | H1 | 130.5° | 130.8° |
| C | C1 | C4 | H1 | 128.6° | 131.0° |
| C | C1 | C2 | C3 | 142.7° | 140.0° |
| C | C1 | C4 | C3 | 144.6° | 139.9° |
| C | C1 | C2 | H2 | 101.5° | 105.5° |
| C | C1 | C2 | H3 | 26.8° | 25.5° |
| C | C1 | C4 | H14 | 28.8° | 25.4° |
| C | C1 | C4 | H15 | 99.7° | 105.4° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | C4 | H1 | 112.2° | 114.5° |
| C1 | C2 | C3 | H2 | 115.8° | 114.5° |
| C1 | C2 | C3 | H3 | 115.8° | 114.6° |
| C2 | C1 | C4 | C3 | 25.3° | 25.4° |
| C1 | C2 | C3 | C5 | 89.3° | 89.1° |
| C1 | C2 | C3 | C17 | 141.4° | 140.1° |
| C1 | C2 | H2 | H3 | 131.1° | 131.3° |
| C2 | C1 | C4 | H14 | 90.4° | 89.1° |
| C2 | C1 | C4 | H15 | 141.1° | 140.1° |
| C2 | C1 | C | H16 | 180.0° | 60.0° |
| C2 | C1 | C | H17 | 60.0° | 180.0° |
| C2 | C1 | C | H18 | 60.0° | 60.0° |
| C1 | C4 | C3 | H14 | 115.8° | 114.5° |
| C1 | C4 | C3 | H15 | 115.8° | 114.5° |
| C1 | C4 | C3 | C5 | 94.1° | 89.1° |
| C1 | C4 | C3 | C17 | 143.3° | 140.0° |
| C4 | C1 | C2 | H2 | 141.2° | 140.0° |
| C4 | C1 | C2 | H3 | 90.4° | 89.1° |
| C1 | C4 | H14 | H15 | 131.1° | 131.2° |
| C4 | C1 | C | H16 | 78.6° | 157.4° |
| C4 | C1 | C | H17 | 41.4° | 82.5° |
| C4 | C1 | C | H18 | 161.4° | 37.4° |
| C2 | C3 | C4 | C5 | 119.4° | 114.6° |
| C2 | C3 | C4 | C17 | 117.9° | 114.6° |
| C2 | C3 | C5 | C6 | 11.3° | 5.7° |
| C2 | C3 | C5 | C17 | 133.5° | 131.2° |
| C2 | C3 | C5 | C10 | 168.9° | 173.8° |
| C2 | C3 | C17 | N1 | 107.4° | 124.4° |
| C2 | C3 | C17 | N3 | 72.6° | 55.3° |
| C3 | C2 | C1 | H1 | 86.9° | 89.2° |
| C3 | C2 | H2 | H3 | 131.1° | 131.3° |
| C2 | C3 | C4 | H14 | 90.4° | 89.1° |
| C2 | C3 | C4 | H15 | 141.1° | 140.0° |
| C4 | C3 | C5 | C6 | 111.3° | 91.8° |
| C4 | C3 | C5 | C17 | 126.5° | 131.3° |
| C4 | C3 | C5 | C10 | 68.9° | 88.7° |
| C4 | C3 | C17 | N1 | 7.3° | 26.8° |
| C4 | C3 | C17 | N3 | 172.7° | 152.9° |
| C3 | C4 | C1 | H1 | 86.9° | 89.1° |
| C4 | C3 | C2 | H2 | 141.1° | 139.9° |
| C4 | C3 | C2 | H3 | 90.5° | 89.1° |
| C3 | C4 | H14 | H15 | 131.1° | 131.3° |
| C7 | C6 | C5 | H13 | 180.0° | 179.5° |
| C6 | C7 | C8 | H4 | 180.0° | 179.7° |
| C7 | C6 | C5 | C3 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.3° | 0.5° |
| C6 | C7 | C8 | C9 | 0.4° | 0.3° |
| C6 | C7 | C8 | H5 | 179.6° | 179.8° |
| C5 | C6 | C7 | C8 | 0.0° | 0.5° |
| C6 | C5 | C3 | C10 | 179.8° | 179.5° |
| C6 | C5 | C3 | C17 | 122.2° | 136.9° |
| C6 | C5 | C10 | C9 | 0.9° | 0.3° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C6 | C5 | C10 | H6 | 179.1° | 179.8° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.0° | 0.1° |
| C7 | C8 | C9 | C11 | 179.0° | 180.0° |
| C8 | C7 | C6 | H13 | 180.0° | 179.9° |
| C3 | C5 | C10 | C9 | 179.3° | 179.8° |
| C5 | C3 | C17 | N1 | 118.2° | 104.4° |
| C5 | C3 | C17 | N3 | 61.7° | 75.9° |
| C5 | C3 | C2 | H2 | 26.6° | 25.4° |
| C5 | C3 | C2 | H3 | 154.9° | 156.3° |
| C3 | C5 | C10 | H6 | 0.8° | 0.3° |
| C3 | C5 | C6 | H13 | 0.1° | 0.5° |
| C5 | C3 | C4 | H14 | 150.1° | 156.3° |
| C5 | C3 | C4 | H15 | 21.7° | 25.4° |
| C17 | C3 | C5 | C10 | 57.6° | 42.6° |
| C3 | C17 | N1 | N3 | 179.9° | 179.7° |
| C3 | C17 | N3 | C19 | 0.1° | 0.0° |
| C3 | C17 | N1 | N2 | 179.9° | 179.9° |
| C3 | C17 | N3 | C18 | 179.9° | 180.0° |
| C17 | C3 | C2 | H2 | 102.8° | 105.4° |
| C17 | C3 | C2 | H3 | 25.5° | 25.5° |
| C17 | C3 | C4 | H14 | 27.5° | 25.5° |
| C17 | C3 | C4 | H15 | 100.9° | 105.4° |
| C5 | C10 | C9 | C8 | 1.3° | 0.1° |
| C5 | C10 | C9 | H6 | 180.0° | 180.0° |
| C5 | C10 | C9 | C11 | 179.3° | 180.0° |
| C10 | C5 | C6 | H13 | 179.7° | 179.9° |
| C8 | C9 | C10 | C11 | 178.0° | 179.9° |
| C8 | C9 | C11 | C15 | 147.6° | 115.0° |
| C8 | C9 | C11 | C12 | 33.2° | 65.2° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| C8 | C9 | C10 | H6 | 178.7° | 180.0° |
| C10 | C9 | C11 | C15 | 34.4° | 65.1° |
| C10 | C9 | C11 | C12 | 144.7° | 114.7° |
| C10 | C9 | C8 | H5 | 179.0° | 180.0° |
| C9 | C11 | C15 | O | 0.7° | 0.0° |
| C9 | C11 | C15 | C12 | 179.1° | 179.8° |
| C9 | C11 | C15 | N | 179.0° | 179.7° |
| C9 | C11 | C12 | C13 | 179.2° | 180.0° |
| C11 | C9 | C8 | H5 | 1.0° | 0.1° |
| C11 | C9 | C10 | H6 | 0.7° | 0.1° |
| C9 | C11 | C12 | H7 | 0.8° | 0.1° |
| N1 | C17 | N3 | C19 | 179.9° | 179.7° |
| N1 | C17 | N3 | C18 | 0.0° | 0.2° |
| C17 | N1 | N2 | C18 | 0.0° | 0.4° |
| C17 | N3 | C19 | C18 | 180.0° | 179.9° |
| N3 | C17 | N1 | N2 | 0.0° | 0.4° |
| C17 | N3 | C18 | N2 | 0.1° | 0.0° |
| C17 | N3 | C19 | H9 | 180.0° | 94.7° |
| C17 | N3 | C19 | H10 | 60.0° | 145.3° |
| C17 | N3 | C19 | H11 | 60.0° | 25.3° |
| C17 | N3 | C18 | H19 | 179.9° | 180.0° |
| C19 | N3 | C18 | N2 | 179.9° | 180.0° |
| N3 | C19 | H9 | H10 | 120.0° | 120.0° |
| N3 | C19 | H9 | H11 | 120.0° | 120.1° |
| N3 | C19 | H10 | H11 | 120.0° | 120.0° |
| C19 | N3 | C18 | H19 | 0.1° | 0.1° |
| O | C15 | C11 | N | 179.7° | 179.7° |
| O | C15 | C11 | C12 | 179.8° | 179.8° |
| O | C15 | N | C14 | 179.9° | 179.7° |
| O | C15 | N | H12 | 0.1° | 0.3° |
| N1 | N2 | C18 | N3 | 0.1° | 0.3° |
| N1 | N2 | C18 | H19 | 179.9° | 179.7° |
| C15 | C11 | C12 | C13 | 0.0° | 0.2° |
| C11 | C15 | N | C14 | 0.4° | 0.5° |
| C15 | C11 | C12 | H7 | 180.0° | 179.8° |
| C11 | C15 | N | H12 | 179.6° | 180.0° |
| C12 | C11 | C15 | N | 0.1° | 0.5° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | C16 | 179.7° | 180.0° |
| N3 | C18 | N2 | H19 | 180.0° | 180.0° |
| C18 | N3 | C19 | H9 | 0.0° | 85.2° |
| C18 | N3 | C19 | H10 | 120.0° | 34.7° |
| C18 | N3 | C19 | H11 | 120.0° | 154.7° |
| C15 | N | C14 | H12 | 180.0° | 179.4° |
| C15 | N | C14 | C13 | 0.5° | 0.3° |
| C15 | N | C14 | H8 | 179.5° | 179.7° |
| C12 | C13 | C14 | N | 0.3° | 0.1° |
| C12 | C13 | C16 | F | 66.2° | 60.0° |
| C12 | C13 | C14 | C16 | 179.7° | 179.9° |
| C12 | C13 | C16 | F1 | 54.0° | 180.0° |
| C12 | C13 | C16 | F2 | 176.5° | 59.9° |
| C12 | C13 | C14 | H8 | 179.7° | 180.0° |
| N | C14 | C13 | H8 | 180.0° | 180.0° |
| N | C14 | C13 | C16 | 180.0° | 180.0° |
| F | C16 | C13 | C14 | 113.4° | 120.1° |
| F | C16 | C13 | F1 | 120.3° | 120.0° |
| F | C16 | C13 | F2 | 117.3° | 119.9° |
| F | C16 | F1 | F2 | 112.9° | 120.0° |
| C14 | C13 | C16 | F1 | 126.3° | 0.1° |
| C14 | C13 | C16 | F2 | 3.8° | 120.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | N | H12 | 179.5° | 179.7° |
| C13 | C16 | F1 | F2 | 125.1° | 120.1° |
| C16 | C13 | C12 | H7 | 0.3° | 0.1° |
| C16 | C13 | C14 | H8 | 0.0° | 0.1° |
| H1 | C1 | C2 | H2 | 28.9° | 25.4° |
| H1 | C1 | C2 | H3 | 157.3° | 156.3° |
| H1 | C1 | C4 | H14 | 157.3° | 156.3° |
| H1 | C1 | C4 | H15 | 28.9° | 25.5° |
| H1 | C1 | C | H16 | 49.7° | 71.2° |
| H1 | C1 | C | H17 | 169.8° | 48.8° |
| H1 | C1 | C | H18 | 70.3° | 168.8° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H4 | C7 | C6 | H13 | 0.0° | 0.2° |
| H8 | C14 | N | H12 | 0.5° | 0.3° |
| H9 | C19 | H10 | H11 | 120.0° | 119.9° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
