W4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C13 | sing | 1.40Å | 1.32Å | |
| F1 | C13 | sing | 1.40Å | 1.32Å | |
| C13 | F2 | sing | 1.40Å | 1.28Å | |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C10 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.37Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C2 | N | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| O | C1 | doub | 1.22Å | 1.22Å | |
| C1 | C | sing | 1.47Å | 1.46Å | |
| C | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| C | C16 | doub | 1.37Å | 1.35Å | Aromatic |
| O1 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C14 | C17 | doub | 1.35Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C13 | F1 | 101.0° | 109.5° |
| F | C13 | F2 | 109.0° | 109.5° |
| F | C13 | C12 | 111.6° | 109.5° |
| F1 | C13 | F2 | 106.0° | 109.4° |
| F1 | C13 | C12 | 114.4° | 109.5° |
| F2 | C13 | C12 | 114.0° | 109.5° |
| C13 | C12 | C10 | 118.2° | 119.9° |
| C13 | C12 | C11 | 121.7° | 119.9° |
| C12 | C10 | C9 | 120.3° | 120.2° |
| C10 | C12 | C11 | 120.1° | 120.2° |
| C12 | C10 | H12 | 119.8° | 119.9° |
| C10 | C9 | C3 | 120.3° | 120.0° |
| C9 | C10 | H12 | 119.8° | 119.9° |
| C10 | C9 | H20 | 119.8° | 120.0° |
| C12 | C11 | C2 | 119.9° | 120.0° |
| C12 | C11 | H19 | 120.1° | 120.0° |
| C9 | C3 | C2 | 121.1° | 119.8° |
| C9 | C3 | N1 | 117.2° | 120.1° |
| C3 | C9 | H20 | 119.8° | 119.9° |
| C11 | C2 | C3 | 118.1° | 119.8° |
| C11 | C2 | N | 123.4° | 120.1° |
| C2 | C11 | H19 | 120.0° | 120.0° |
| C2 | C3 | N1 | 121.5° | 120.1° |
| C3 | C2 | N | 118.3° | 120.1° |
| C3 | N1 | C4 | 121.8° | 111.0° |
| C3 | N1 | C7 | 121.0° | 111.0° |
| N1 | C4 | C5 | 112.5° | 109.3° |
| C4 | N1 | C7 | 113.3° | 110.9° |
| N1 | C4 | H1 | 108.7° | 109.5° |
| N1 | C4 | H2 | 108.7° | 109.4° |
| C4 | C5 | N2 | 111.1° | 109.4° |
| C5 | C4 | H1 | 108.7° | 109.5° |
| C5 | C4 | H2 | 108.7° | 109.5° |
| C4 | C5 | H3 | 109.1° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.4° |
| C2 | N | C1 | 129.4° | 120.0° |
| C2 | N | H18 | 115.3° | 120.0° |
| N1 | C7 | C8 | 112.3° | 109.4° |
| N1 | C7 | H8 | 108.8° | 109.5° |
| N1 | C7 | H9 | 108.8° | 109.5° |
| C5 | N2 | C8 | 108.6° | 110.9° |
| C5 | N2 | C6 | 110.3° | 111.0° |
| N2 | C5 | H3 | 109.1° | 109.5° |
| N2 | C5 | H4 | 109.1° | 109.5° |
| C7 | C8 | N2 | 111.0° | 109.3° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| N | C1 | O | 124.6° | 120.0° |
| N | C1 | C | 113.9° | 120.0° |
| C1 | N | H18 | 115.3° | 120.0° |
| C8 | N2 | C6 | 110.7° | 111.0° |
| N2 | C8 | H10 | 109.1° | 109.5° |
| N2 | C8 | H11 | 109.1° | 109.4° |
| N2 | C6 | H5 | 109.5° | 109.5° |
| N2 | C6 | H6 | 109.5° | 109.5° |
| N2 | C6 | H7 | 109.5° | 109.5° |
| O | C1 | C | 121.3° | 120.0° |
| C1 | C | O1 | 118.2° | 126.0° |
| C1 | C | C16 | 132.8° | 126.0° |
| O1 | C | C16 | 109.0° | 108.0° |
| C | O1 | C14 | 107.3° | 109.4° |
| C | C16 | C17 | 107.0° | 106.7° |
| C | C16 | H17 | 126.5° | 126.7° |
| O1 | C14 | C15 | 116.3° | 125.6° |
| O1 | C14 | C17 | 109.5° | 108.7° |
| C16 | C17 | C14 | 107.2° | 107.2° |
| C16 | C17 | H16 | 126.4° | 126.4° |
| C17 | C16 | H17 | 126.5° | 126.7° |
| C15 | C14 | C17 | 134.1° | 125.6° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C14 | C17 | H16 | 126.4° | 126.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H5 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.4° | 109.5° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C13 | F1 | F2 | 113.6° | 120.0° |
| F | C13 | F1 | C12 | 120.0° | 120.0° |
| F | C13 | F2 | C12 | 125.4° | 120.0° |
| F | C13 | C12 | C10 | 42.9° | 120.0° |
| F | C13 | C12 | C11 | 135.3° | 60.0° |
| F1 | C13 | F2 | C12 | 126.7° | 120.0° |
| F1 | C13 | C12 | C10 | 71.0° | 120.0° |
| F1 | C13 | C12 | C11 | 110.9° | 60.0° |
| F2 | C13 | C12 | C10 | 166.9° | 0.0° |
| F2 | C13 | C12 | C11 | 11.3° | 180.0° |
| C13 | C12 | C10 | C11 | 178.2° | 180.0° |
| C13 | C12 | C10 | C9 | 178.2° | 180.0° |
| C13 | C12 | C11 | C2 | 179.7° | 180.0° |
| C13 | C12 | C10 | H12 | 1.8° | 0.3° |
| C13 | C12 | C11 | H19 | 0.4° | 0.0° |
| C12 | C10 | C9 | H12 | 180.0° | 179.7° |
| C12 | C10 | C9 | C3 | 0.2° | 0.0° |
| C10 | C12 | C11 | C2 | 2.2° | 0.0° |
| C10 | C12 | C11 | H19 | 177.8° | 180.0° |
| C12 | C10 | C9 | H20 | 179.7° | 180.0° |
| C9 | C10 | C12 | C11 | 0.0° | 0.0° |
| C10 | C9 | C3 | H20 | 180.0° | 179.9° |
| C10 | C9 | C3 | C2 | 1.7° | 0.0° |
| C10 | C9 | C3 | N1 | 176.6° | 180.0° |
| C12 | C11 | C2 | H19 | 180.0° | 180.0° |
| C12 | C11 | C2 | C3 | 4.1° | 0.0° |
| C12 | C11 | C2 | N | 178.8° | 180.0° |
| C11 | C12 | C10 | H12 | 180.0° | 179.7° |
| C9 | C3 | C2 | C11 | 3.8° | 0.0° |
| C9 | C3 | C2 | N1 | 174.6° | 180.0° |
| C9 | C3 | N1 | C4 | 56.5° | 63.8° |
| C9 | C3 | C2 | N | 178.8° | 180.0° |
| C9 | C3 | N1 | C7 | 99.6° | 60.0° |
| C3 | C9 | C10 | H12 | 179.8° | 179.7° |
| C11 | C2 | C3 | N | 175.0° | 180.0° |
| C11 | C2 | C3 | N1 | 178.4° | 180.0° |
| C11 | C2 | N | C1 | 24.7° | 34.6° |
| C11 | C2 | N | H18 | 155.3° | 145.3° |
| C2 | C3 | N1 | C4 | 128.7° | 116.2° |
| C2 | C3 | N1 | C7 | 75.2° | 120.0° |
| C3 | C2 | N | C1 | 160.6° | 145.4° |
| C3 | C2 | N | H18 | 19.4° | 34.7° |
| C3 | C2 | C11 | H19 | 175.9° | 180.0° |
| C2 | C3 | C9 | H20 | 178.3° | 179.9° |
| C3 | N1 | C4 | C7 | 157.8° | 123.9° |
| C3 | N1 | C4 | C5 | 153.3° | 176.8° |
| N1 | C3 | C2 | N | 6.6° | 0.0° |
| C3 | N1 | C7 | C8 | 155.3° | 176.8° |
| C3 | N1 | C4 | H1 | 32.8° | 56.8° |
| C3 | N1 | C4 | H2 | 86.3° | 63.2° |
| C3 | N1 | C7 | H8 | 84.3° | 63.2° |
| C3 | N1 | C7 | H9 | 34.9° | 56.8° |
| N1 | C3 | C9 | H20 | 3.5° | 0.1° |
| N1 | C4 | C5 | H1 | 120.4° | 120.0° |
| N1 | C4 | C5 | H2 | 120.4° | 119.9° |
| N1 | C4 | C5 | N2 | 56.6° | 58.4° |
| C4 | N1 | C7 | C8 | 46.7° | 59.3° |
| N1 | C4 | H1 | H2 | 118.6° | 120.0° |
| N1 | C4 | C5 | H3 | 63.6° | 61.6° |
| N1 | C4 | C5 | H4 | 176.9° | 178.4° |
| C4 | N1 | C7 | H8 | 73.7° | 60.7° |
| C4 | N1 | C7 | H9 | 167.1° | 179.3° |
| C5 | C4 | N1 | C7 | 49.0° | 59.3° |
| C4 | C5 | N2 | H3 | 120.3° | 120.0° |
| C4 | C5 | N2 | H4 | 120.2° | 119.9° |
| C4 | C5 | N2 | C8 | 61.6° | 59.3° |
| C4 | C5 | N2 | C6 | 177.0° | 176.8° |
| C5 | C4 | H1 | H2 | 118.6° | 120.1° |
| C4 | C5 | H3 | H4 | 119.2° | 120.0° |
| C2 | N | C1 | H18 | 180.0° | 179.9° |
| C2 | N | C1 | O | 13.7° | 4.4° |
| C2 | N | C1 | C | 171.9° | 175.5° |
| N | C2 | C11 | H19 | 1.2° | 0.0° |
| N1 | C7 | C8 | H8 | 120.4° | 120.0° |
| N1 | C7 | C8 | H9 | 120.4° | 120.0° |
| N1 | C7 | C8 | N2 | 52.5° | 58.3° |
| C7 | N1 | C4 | H1 | 169.4° | 179.3° |
| C7 | N1 | C4 | H2 | 71.5° | 60.7° |
| N1 | C7 | H8 | H9 | 118.7° | 120.0° |
| N1 | C7 | C8 | H10 | 172.7° | 178.3° |
| N1 | C7 | C8 | H11 | 67.8° | 61.6° |
| C5 | N2 | C8 | C7 | 59.2° | 59.3° |
| C5 | N2 | C8 | C6 | 121.3° | 123.9° |
| N2 | C5 | C4 | H1 | 177.1° | 178.4° |
| N2 | C5 | C4 | H2 | 63.8° | 61.5° |
| N2 | C5 | H3 | H4 | 119.3° | 120.1° |
| C5 | N2 | C6 | H5 | 180.0° | 60.0° |
| C5 | N2 | C6 | H6 | 60.0° | 180.0° |
| C5 | N2 | C6 | H7 | 60.0° | 60.0° |
| C5 | N2 | C8 | H10 | 179.4° | 179.3° |
| C5 | N2 | C8 | H11 | 61.1° | 60.6° |
| C7 | C8 | N2 | H10 | 120.2° | 120.0° |
| C7 | C8 | N2 | H11 | 120.3° | 119.9° |
| C7 | C8 | N2 | C6 | 179.6° | 176.9° |
| C8 | C7 | H8 | H9 | 118.7° | 120.0° |
| C7 | C8 | H10 | H11 | 119.3° | 120.1° |
| N | C1 | O | C | 174.0° | 179.9° |
| N | C1 | C | O1 | 1.4° | 0.1° |
| N | C1 | C | C16 | 179.9° | 180.0° |
| C8 | N2 | C5 | H3 | 58.7° | 60.6° |
| C8 | N2 | C5 | H4 | 178.2° | 179.3° |
| C8 | N2 | C6 | H5 | 59.8° | 176.1° |
| C8 | N2 | C6 | H6 | 60.2° | 56.2° |
| C8 | N2 | C6 | H7 | 179.7° | 63.8° |
| N2 | C8 | C7 | H8 | 68.0° | 61.6° |
| N2 | C8 | C7 | H9 | 172.9° | 178.3° |
| N2 | C8 | H10 | H11 | 119.3° | 120.0° |
| C6 | N2 | C5 | H3 | 62.8° | 63.3° |
| C6 | N2 | C5 | H4 | 56.7° | 56.9° |
| N2 | C6 | H5 | H6 | 120.0° | 120.0° |
| N2 | C6 | H5 | H7 | 120.0° | 120.1° |
| N2 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | N2 | C8 | H10 | 59.4° | 56.8° |
| C6 | N2 | C8 | H11 | 60.2° | 63.2° |
| O | C1 | C | O1 | 173.2° | 180.0° |
| O | C1 | C | C16 | 5.5° | 0.1° |
| O | C1 | N | H18 | 166.3° | 175.5° |
| C1 | C | O1 | C16 | 179.0° | 180.0° |
| C1 | C | O1 | C14 | 179.3° | 180.0° |
| C1 | C | C16 | C17 | 179.5° | 179.9° |
| C1 | C | C16 | H17 | 0.5° | 0.1° |
| C | C1 | N | H18 | 8.1° | 4.6° |
| O1 | C | C16 | C17 | 0.8° | 0.2° |
| C | O1 | C14 | C15 | 179.8° | 179.9° |
| C | O1 | C14 | C17 | 0.3° | 0.1° |
| O1 | C | C16 | H17 | 179.2° | 179.8° |
| C16 | C | O1 | C14 | 0.3° | 0.0° |
| C | C16 | C17 | H17 | 180.0° | 180.0° |
| C | C16 | C17 | C14 | 0.9° | 0.2° |
| C | C16 | C17 | H16 | 179.1° | 180.0° |
| O1 | C14 | C17 | C16 | 0.8° | 0.2° |
| O1 | C14 | C15 | C17 | 179.3° | 180.0° |
| O1 | C14 | C15 | H13 | 0.0° | 90.0° |
| O1 | C14 | C15 | H14 | 120.0° | 30.0° |
| O1 | C14 | C15 | H15 | 120.0° | 150.0° |
| O1 | C14 | C17 | H16 | 179.3° | 180.0° |
| C16 | C17 | C14 | C15 | 179.9° | 179.8° |
| C16 | C17 | C14 | H16 | 180.0° | 179.7° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H13 | H15 | 120.0° | 120.0° |
| C14 | C15 | H14 | H15 | 120.0° | 119.9° |
| C15 | C14 | C17 | H16 | 0.1° | 0.0° |
| C17 | C14 | C15 | H13 | 179.3° | 90.0° |
| C17 | C14 | C15 | H14 | 59.3° | 150.0° |
| C17 | C14 | C15 | H15 | 60.7° | 30.0° |
| C14 | C17 | C16 | H17 | 179.1° | 179.8° |
| H1 | C4 | C5 | H3 | 56.8° | 58.4° |
| H1 | C4 | C5 | H4 | 62.7° | 61.6° |
| H2 | C4 | C5 | H3 | 175.9° | 178.5° |
| H2 | C4 | C5 | H4 | 56.4° | 58.5° |
| H5 | C6 | H6 | H7 | 119.9° | 120.0° |
| H8 | C7 | C8 | H10 | 52.3° | 58.4° |
| H8 | C7 | C8 | H11 | 171.8° | 178.5° |
| H9 | C7 | C8 | H10 | 66.9° | 61.7° |
| H9 | C7 | C8 | H11 | 52.7° | 58.4° |
| H12 | C10 | C9 | H20 | 0.3° | 0.2° |
| H13 | C15 | H14 | H15 | 120.0° | 120.0° |
| H16 | C17 | C16 | H17 | 0.9° | 0.0° |
