4VA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C28 | sing | 1.35Å | 1.34Å | |
| CL | C18 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | N5 | sing | 1.47Å | 1.51Å | |
| C3 | C15 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | C8 | sing | 1.47Å | 1.51Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN5A | sing | 1.01Å | 1.00Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | O13 | doub | 1.21Å | 1.21Å | |
| C12 | N14 | sing | 1.35Å | 1.33Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N14 | HN1A | sing | 0.97Å | 1.00Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.37Å | |
| C20 | C28 | doub | 1.39Å | 1.36Å | Aromatic |
| O21 | C22 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C28 | C15 | 119.7° | 120.0° |
| F | C28 | C20 | 119.0° | 120.1° |
| CL | C18 | C17 | 118.5° | 120.0° |
| CL | C18 | C20 | 121.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 113.5° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.4° |
| C1 | C2 | H2A | 108.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C3 | C2 | H2A | 108.5° | 109.5° |
| C2 | C3 | N5 | 108.7° | 109.5° |
| C2 | C3 | C15 | 112.2° | 109.5° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.5° |
| N5 | C3 | C15 | 112.1° | 109.5° |
| N5 | C3 | H3 | 108.0° | 109.4° |
| C3 | N5 | C8 | 117.3° | 109.5° |
| C3 | N5 | HN5 | 107.5° | 109.5° |
| C3 | N5 | HN5A | 107.5° | 109.4° |
| C15 | C3 | H3 | 107.9° | 109.5° |
| C3 | C15 | C16 | 120.0° | 119.9° |
| C3 | C15 | C28 | 121.4° | 120.0° |
| C8 | N5 | HN5 | 107.5° | 109.5° |
| C8 | N5 | HN5A | 107.5° | 109.5° |
| N5 | C8 | C10 | 110.1° | 109.4° |
| N5 | C8 | C11 | 108.6° | 109.4° |
| N5 | C8 | H8 | 108.5° | 109.5° |
| HN5 | N5 | HN5A | 109.5° | 109.4° |
| C10 | C8 | C11 | 112.9° | 109.5° |
| C10 | C8 | H8 | 108.3° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.5° |
| C11 | C8 | H8 | 108.3° | 109.5° |
| C8 | C11 | C12 | 112.1° | 109.5° |
| C8 | C11 | H11 | 108.8° | 109.4° |
| C8 | C11 | H11A | 108.8° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C12 | C11 | H11A | 108.8° | 109.5° |
| C11 | C12 | O13 | 120.6° | 120.0° |
| C11 | C12 | N14 | 116.2° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| O13 | C12 | N14 | 123.2° | 120.0° |
| C12 | N14 | HN14 | 120.0° | 120.0° |
| C12 | N14 | HN1A | 120.0° | 120.0° |
| HN14 | N14 | HN1A | 120.0° | 120.0° |
| C16 | C15 | C28 | 118.6° | 120.1° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C15 | C28 | C20 | 121.4° | 119.9° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C17 | C18 | C20 | 120.6° | 119.9° |
| C18 | C20 | O21 | 121.1° | 120.0° |
| C18 | C20 | C28 | 119.2° | 119.9° |
| O21 | C20 | C28 | 119.6° | 120.1° |
| C20 | O21 | C22 | 123.5° | 118.0° |
| O21 | C22 | C23 | 120.7° | 120.0° |
| O21 | C22 | C27 | 119.4° | 120.1° |
| C23 | C22 | C27 | 119.9° | 119.9° |
| C22 | C23 | C24 | 119.8° | 119.9° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H27 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.9° | 119.9° |
| C24 | C25 | C26 | 120.2° | 120.1° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C26 | C25 | H25 | 119.9° | 119.9° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C27 | C26 | H26 | 120.0° | 119.9° |
| C26 | C27 | H27 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C28 | C15 | C3 | 0.4° | 0.1° |
| F | C28 | C15 | C16 | 179.9° | 179.7° |
| F | C28 | C15 | C20 | 179.4° | 179.6° |
| F | C28 | C20 | C18 | 179.4° | 179.7° |
| F | C28 | C20 | O21 | 1.5° | 0.1° |
| CL | C18 | C17 | C16 | 179.6° | 179.9° |
| CL | C18 | C17 | C20 | 179.1° | 179.9° |
| CL | C18 | C17 | H17 | 0.5° | 0.0° |
| CL | C18 | C20 | O21 | 1.9° | 0.1° |
| CL | C18 | C20 | C28 | 179.8° | 179.7° |
| C2 | C1 | H1 | H1A | 120.0° | 119.9° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | H2A | 120.6° | 120.1° |
| C1 | C2 | H2 | H2A | 118.2° | 120.0° |
| C1 | C2 | C3 | N5 | 162.1° | 63.8° |
| C1 | C2 | C3 | C15 | 73.4° | 176.1° |
| C1 | C2 | C3 | H3 | 45.3° | 56.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 65.4° |
| H1 | C1 | C2 | H2 | 59.4° | 54.6° |
| H1 | C1 | C2 | H2A | 59.4° | 174.5° |
| H1A | C1 | C2 | C3 | 60.0° | 54.5° |
| H1A | C1 | C2 | H2 | 60.6° | 174.5° |
| H1A | C1 | C2 | H2A | 179.4° | 65.6° |
| H1B | C1 | C2 | C3 | 60.0° | 174.5° |
| H1B | C1 | C2 | H2 | 179.4° | 65.5° |
| H1B | C1 | C2 | H2A | 60.6° | 54.4° |
| C3 | C2 | H2 | H2A | 118.1° | 120.0° |
| C2 | C3 | N5 | C15 | 124.6° | 120.1° |
| C2 | C3 | N5 | H3 | 116.7° | 120.0° |
| C2 | C3 | C15 | H3 | 118.5° | 120.0° |
| C2 | C3 | N5 | C8 | 78.0° | 174.1° |
| C2 | C3 | N5 | HN5 | 43.1° | 54.0° |
| C2 | C3 | N5 | HN5A | 160.9° | 65.9° |
| C2 | C3 | C15 | C16 | 114.7° | 88.5° |
| C2 | C3 | C15 | C28 | 65.0° | 91.1° |
| H2 | C2 | C3 | N5 | 41.5° | 56.1° |
| H2 | C2 | C3 | C15 | 166.0° | 63.9° |
| H2 | C2 | C3 | H3 | 75.4° | 176.0° |
| H2A | C2 | C3 | N5 | 77.3° | 176.1° |
| H2A | C2 | C3 | C15 | 47.3° | 56.1° |
| H2A | C2 | C3 | H3 | 165.9° | 64.0° |
| N5 | C3 | C15 | H3 | 118.8° | 119.9° |
| C3 | N5 | C8 | HN5 | 121.1° | 120.1° |
| C3 | N5 | C8 | HN5A | 121.1° | 120.0° |
| C3 | N5 | HN5 | HN5A | 116.5° | 119.9° |
| C3 | N5 | C8 | C10 | 170.9° | 62.8° |
| C3 | N5 | C8 | C11 | 65.1° | 177.2° |
| C3 | N5 | C8 | H8 | 52.5° | 57.2° |
| N5 | C3 | C15 | C16 | 122.7° | 31.5° |
| N5 | C3 | C15 | C28 | 57.7° | 148.8° |
| C15 | C3 | N5 | C8 | 157.4° | 65.8° |
| C15 | C3 | N5 | HN5 | 81.5° | 174.1° |
| C15 | C3 | N5 | HN5A | 36.2° | 54.2° |
| C3 | C15 | C16 | C28 | 179.7° | 179.7° |
| C3 | C15 | C16 | C17 | 179.5° | 180.0° |
| C3 | C15 | C16 | H16 | 0.5° | 0.1° |
| C3 | C15 | C28 | C20 | 179.8° | 179.7° |
| H3 | C3 | N5 | C8 | 38.6° | 54.2° |
| H3 | C3 | N5 | HN5 | 159.8° | 66.0° |
| H3 | C3 | N5 | HN5A | 82.5° | 174.1° |
| H3 | C3 | C15 | C16 | 3.9° | 151.4° |
| H3 | C3 | C15 | C28 | 176.4° | 28.9° |
| C8 | N5 | HN5 | HN5A | 116.4° | 120.0° |
| N5 | C8 | C10 | C11 | 121.5° | 119.9° |
| N5 | C8 | C10 | H8 | 118.5° | 120.1° |
| N5 | C8 | C11 | H8 | 117.7° | 120.0° |
| N5 | C8 | C10 | H10 | 180.0° | 62.4° |
| N5 | C8 | C10 | H10A | 60.0° | 177.6° |
| N5 | C8 | C10 | H10B | 60.0° | 57.5° |
| N5 | C8 | C11 | C12 | 63.5° | 65.9° |
| N5 | C8 | C11 | H11 | 56.9° | 174.0° |
| N5 | C8 | C11 | H11A | 176.1° | 54.1° |
| HN5 | N5 | C8 | C10 | 49.7° | 57.2° |
| HN5 | N5 | C8 | C11 | 173.8° | 62.7° |
| HN5 | N5 | C8 | H8 | 68.6° | 177.3° |
| HN5A | N5 | C8 | C10 | 68.0° | 177.2° |
| HN5A | N5 | C8 | C11 | 56.1° | 57.2° |
| HN5A | N5 | C8 | H8 | 173.6° | 62.8° |
| C10 | C8 | C11 | H8 | 119.9° | 120.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.1° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C8 | C11 | C12 | 58.8° | 174.1° |
| C10 | C8 | C11 | H11 | 179.2° | 54.1° |
| C10 | C8 | C11 | H11A | 61.6° | 65.9° |
| C11 | C8 | C10 | H10 | 58.5° | 57.6° |
| C11 | C8 | C10 | H10A | 178.5° | 62.5° |
| C11 | C8 | C10 | H10B | 61.5° | 177.5° |
| C8 | C11 | C12 | H11 | 120.4° | 120.0° |
| C8 | C11 | C12 | H11A | 120.4° | 120.0° |
| C8 | C11 | H11 | H11A | 118.8° | 119.9° |
| C8 | C11 | C12 | O13 | 38.3° | 6.3° |
| C8 | C11 | C12 | N14 | 141.2° | 173.7° |
| H8 | C8 | C10 | H10 | 61.5° | 177.6° |
| H8 | C8 | C10 | H10A | 58.5° | 57.5° |
| H8 | C8 | C10 | H10B | 178.5° | 62.5° |
| H8 | C8 | C11 | C12 | 178.8° | 54.1° |
| H8 | C8 | C11 | H11 | 60.8° | 66.0° |
| H8 | C8 | C11 | H11A | 58.4° | 174.1° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| C12 | C11 | H11 | H11A | 118.8° | 120.0° |
| C11 | C12 | O13 | N14 | 179.4° | 180.0° |
| C11 | C12 | N14 | HN14 | 179.4° | 0.0° |
| C11 | C12 | N14 | HN1A | 0.6° | 179.9° |
| H11 | C11 | C12 | O13 | 82.1° | 113.7° |
| H11 | C11 | C12 | N14 | 98.5° | 66.3° |
| H11A | C11 | C12 | O13 | 158.7° | 126.3° |
| H11A | C11 | C12 | N14 | 20.8° | 53.7° |
| O13 | C12 | N14 | HN14 | 0.0° | 180.0° |
| O13 | C12 | N14 | HN1A | 180.0° | 0.1° |
| C12 | N14 | HN14 | HN1A | 180.0° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C28 | C20 | 0.5° | 0.6° |
| C28 | C15 | C16 | C17 | 0.2° | 0.3° |
| C28 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C28 | C20 | C18 | 1.2° | 0.6° |
| C15 | C28 | C20 | O21 | 179.2° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.5° | 0.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| C17 | C18 | C20 | O21 | 179.1° | 180.0° |
| C17 | C18 | C20 | C28 | 1.2° | 0.3° |
| H17 | C17 | C18 | C20 | 179.5° | 180.0° |
| C18 | C20 | O21 | C28 | 177.9° | 179.7° |
| C18 | C20 | O21 | C22 | 69.7° | 90.0° |
| C20 | O21 | C22 | C23 | 13.6° | 180.0° |
| C20 | O21 | C22 | C27 | 167.0° | 0.3° |
| C28 | C20 | O21 | C22 | 112.4° | 89.7° |
| O21 | C22 | C23 | C27 | 179.4° | 179.8° |
| O21 | C22 | C23 | C24 | 179.6° | 180.0° |
| O21 | C22 | C23 | H23 | 0.4° | 0.0° |
| O21 | C22 | C27 | C26 | 179.2° | 179.7° |
| O21 | C22 | C27 | H27 | 0.8° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C22 | C27 | C26 | 0.2° | 0.5° |
| C23 | C22 | C27 | H27 | 179.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.3° |
| C27 | C22 | C23 | H23 | 179.8° | 179.8° |
| C22 | C27 | C26 | C25 | 0.3° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | H26 | 179.7° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| H23 | C23 | C24 | C25 | 179.6° | 180.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 179.8° | 180.0° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 179.7° | 179.7° |
| H25 | C25 | C26 | C27 | 179.9° | 179.8° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.1° |
