HW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F43 | C39 | sing | 1.35Å | 1.37Å | |
| C40 | C39 | doub | 1.39Å | 1.36Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.36Å | Aromatic |
| C41 | C36 | doub | 1.39Å | 1.38Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.38Å | Aromatic |
| C36 | O35 | sing | 1.36Å | 1.39Å | |
| O35 | C17 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F42 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C30 | O37 | sing | 1.43Å | 1.43Å | |
| C13 | N35 | sing | 1.46Å | 1.46Å | |
| N35 | C12 | sing | 1.35Å | 1.33Å | |
| O37 | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C8 | sing | 1.47Å | 1.49Å | |
| C12 | O1 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C11 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O33 | doub | 1.21Å | 1.26Å | |
| C1 | O34 | sing | 1.34Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C37 | H14 | sing | 1.08Å | 1.08Å | |
| C38 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C40 | H19 | sing | 1.08Å | 1.08Å | |
| C41 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| N35 | H24 | sing | 0.97Å | 1.00Å | |
| O34 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F43 | C39 | C40 | 118.2° | 119.9° |
| F43 | C39 | C38 | 118.2° | 120.0° |
| C39 | C40 | C41 | 118.3° | 120.0° |
| C40 | C39 | C38 | 123.6° | 120.1° |
| C39 | C40 | H19 | 120.9° | 120.0° |
| C40 | C41 | C36 | 119.3° | 120.0° |
| C41 | C40 | H19 | 120.8° | 120.0° |
| C40 | C41 | H20 | 120.4° | 120.0° |
| C39 | C38 | C37 | 118.7° | 120.1° |
| C39 | C38 | H15 | 120.7° | 119.9° |
| C41 | C36 | C37 | 121.8° | 119.9° |
| C41 | C36 | O35 | 114.0° | 120.1° |
| C36 | C41 | H20 | 120.3° | 120.0° |
| C38 | C37 | C36 | 118.2° | 120.0° |
| C38 | C37 | H14 | 120.9° | 120.0° |
| C37 | C38 | H15 | 120.6° | 120.1° |
| C37 | C36 | O35 | 124.1° | 120.0° |
| C36 | C37 | H14 | 120.9° | 120.0° |
| C36 | O35 | C17 | 118.5° | 118.0° |
| O35 | C17 | C16 | 117.8° | 120.1° |
| O35 | C17 | C18 | 121.8° | 120.1° |
| C17 | C16 | C15 | 118.5° | 120.0° |
| C16 | C17 | C18 | 120.3° | 119.8° |
| C17 | C16 | H6 | 120.7° | 120.0° |
| C16 | C15 | C14 | 121.6° | 120.1° |
| C16 | C15 | H5 | 119.2° | 120.0° |
| C15 | C16 | H6 | 120.7° | 120.0° |
| C17 | C18 | F42 | 118.8° | 120.0° |
| C17 | C18 | C19 | 121.4° | 119.9° |
| C15 | C14 | C19 | 119.4° | 120.1° |
| C15 | C14 | C13 | 119.3° | 119.9° |
| C14 | C15 | H5 | 119.2° | 120.0° |
| F42 | C18 | C19 | 119.8° | 120.1° |
| C18 | C19 | C14 | 118.6° | 120.0° |
| C18 | C19 | H7 | 120.7° | 120.0° |
| C19 | C14 | C13 | 121.3° | 120.0° |
| C14 | C19 | H7 | 120.7° | 119.9° |
| C14 | C13 | N35 | 112.6° | 109.4° |
| C14 | C13 | H3 | 108.7° | 109.5° |
| C14 | C13 | H4 | 108.7° | 109.5° |
| C30 | O37 | C9 | 118.5° | 117.0° |
| O37 | C30 | H11 | 109.5° | 109.4° |
| O37 | C30 | H12 | 109.5° | 109.5° |
| O37 | C30 | H13 | 109.5° | 109.5° |
| C13 | N35 | C12 | 121.2° | 120.0° |
| N35 | C13 | H3 | 108.7° | 109.4° |
| N35 | C13 | H4 | 108.7° | 109.5° |
| C13 | N35 | H24 | 119.4° | 120.1° |
| N35 | C12 | C8 | 118.4° | 120.0° |
| N35 | C12 | O1 | 121.8° | 120.0° |
| C12 | N35 | H24 | 119.4° | 119.9° |
| O37 | C9 | C10 | 123.0° | 120.2° |
| O37 | C9 | C8 | 116.9° | 120.1° |
| C10 | C9 | C8 | 120.0° | 119.7° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | H1 | 120.2° | 120.0° |
| C9 | C8 | C12 | 125.4° | 120.2° |
| C9 | C8 | C7 | 118.6° | 119.6° |
| C8 | C12 | O1 | 119.8° | 120.0° |
| C12 | C8 | C7 | 115.9° | 120.2° |
| C10 | C11 | C6 | 121.6° | 120.4° |
| C11 | C10 | H1 | 120.2° | 120.0° |
| C10 | C11 | H2 | 119.2° | 119.8° |
| C8 | C7 | C6 | 121.8° | 119.9° |
| C8 | C7 | H23 | 119.1° | 120.0° |
| C4 | C3 | C2 | 114.9° | 109.5° |
| C4 | C3 | H9 | 108.1° | 109.5° |
| C4 | C3 | H10 | 108.1° | 109.5° |
| C3 | C4 | H16 | 109.5° | 109.5° |
| C3 | C4 | H17 | 109.5° | 109.5° |
| C3 | C4 | H18 | 109.4° | 109.5° |
| C11 | C6 | C7 | 118.4° | 120.3° |
| C11 | C6 | C5 | 121.0° | 119.8° |
| C6 | C11 | H2 | 119.2° | 119.8° |
| C7 | C6 | C5 | 120.6° | 119.8° |
| C6 | C7 | H23 | 119.1° | 120.1° |
| C3 | C2 | C5 | 112.2° | 109.5° |
| C3 | C2 | C1 | 113.7° | 109.5° |
| C3 | C2 | H8 | 108.5° | 109.5° |
| C2 | C3 | H9 | 108.1° | 109.4° |
| C2 | C3 | H10 | 108.1° | 109.5° |
| C6 | C5 | C2 | 114.7° | 109.5° |
| C6 | C5 | H21 | 108.2° | 109.5° |
| C6 | C5 | H22 | 108.1° | 109.5° |
| C5 | C2 | C1 | 105.5° | 109.5° |
| C5 | C2 | H8 | 108.4° | 109.4° |
| C2 | C5 | H21 | 108.1° | 109.5° |
| C2 | C5 | H22 | 108.1° | 109.4° |
| C2 | C1 | O33 | 118.4° | 120.0° |
| C2 | C1 | O34 | 116.9° | 120.0° |
| C1 | C2 | H8 | 108.4° | 109.5° |
| O33 | C1 | O34 | 124.7° | 120.0° |
| C1 | O34 | H25 | 109.5° | 117.0° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C30 | H12 | 109.5° | 109.5° |
| H11 | C30 | H13 | 109.5° | 109.5° |
| H12 | C30 | H13 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H16 | C4 | H18 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.5° | 109.4° |
| H21 | C5 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F43 | C39 | C40 | C38 | 179.1° | 180.0° |
| F43 | C39 | C40 | C41 | 179.2° | 179.8° |
| F43 | C39 | C38 | C37 | 179.3° | 180.0° |
| F43 | C39 | C38 | H15 | 0.7° | 0.0° |
| F43 | C39 | C40 | H19 | 0.8° | 0.0° |
| C39 | C40 | C41 | H19 | 180.0° | 179.8° |
| C39 | C40 | C41 | C36 | 1.1° | 0.5° |
| C40 | C39 | C38 | C37 | 0.2° | 0.0° |
| C40 | C39 | C38 | H15 | 179.8° | 180.0° |
| C39 | C40 | C41 | H20 | 178.9° | 180.0° |
| C41 | C40 | C39 | C38 | 0.1° | 0.3° |
| C40 | C41 | C36 | H20 | 180.0° | 179.5° |
| C40 | C41 | C36 | C37 | 2.4° | 0.5° |
| C40 | C41 | C36 | O35 | 179.9° | 179.8° |
| C39 | C38 | C37 | H15 | 180.0° | 180.0° |
| C39 | C38 | C37 | C36 | 1.4° | 0.0° |
| C39 | C38 | C37 | H14 | 178.6° | 180.0° |
| C38 | C39 | C40 | H19 | 179.9° | 180.0° |
| C41 | C36 | C37 | C38 | 2.5° | 0.2° |
| C41 | C36 | C37 | O35 | 177.3° | 179.8° |
| C41 | C36 | O35 | C17 | 179.6° | 101.4° |
| C41 | C36 | C37 | H14 | 177.5° | 179.8° |
| C36 | C41 | C40 | H19 | 178.9° | 179.7° |
| C38 | C37 | C36 | H14 | 180.0° | 180.0° |
| C38 | C37 | C36 | O35 | 179.8° | 180.0° |
| C37 | C36 | O35 | C17 | 2.9° | 78.8° |
| C36 | C37 | C38 | H15 | 178.6° | 180.0° |
| C37 | C36 | C41 | H20 | 177.6° | 180.0° |
| C36 | O35 | C17 | C16 | 113.6° | 5.5° |
| C36 | O35 | C17 | C18 | 69.4° | 174.4° |
| O35 | C36 | C37 | H14 | 0.2° | 0.0° |
| O35 | C36 | C41 | H20 | 0.1° | 0.2° |
| O35 | C17 | C16 | C18 | 177.0° | 180.0° |
| O35 | C17 | C16 | C15 | 178.1° | 180.0° |
| O35 | C17 | C18 | F42 | 3.1° | 0.1° |
| O35 | C17 | C18 | C19 | 179.3° | 180.0° |
| O35 | C17 | C16 | H6 | 1.9° | 0.1° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.4° | 0.0° |
| C16 | C17 | C18 | F42 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.4° | 0.1° |
| C17 | C16 | C15 | H5 | 178.6° | 179.9° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 2.6° | 0.0° |
| C16 | C15 | C14 | C13 | 178.6° | 179.8° |
| C17 | C18 | F42 | C19 | 177.6° | 179.9° |
| C17 | C18 | C19 | C14 | 1.1° | 0.1° |
| C18 | C17 | C16 | H6 | 178.9° | 180.0° |
| C17 | C18 | C19 | H7 | 178.9° | 179.7° |
| C15 | C14 | C19 | C18 | 1.3° | 0.1° |
| C15 | C14 | C19 | C13 | 178.7° | 179.8° |
| C15 | C14 | C13 | N35 | 62.8° | 89.7° |
| C15 | C14 | C13 | H3 | 176.7° | 30.2° |
| C15 | C14 | C13 | H4 | 57.6° | 150.2° |
| C14 | C15 | C16 | H6 | 178.6° | 180.0° |
| C15 | C14 | C19 | H7 | 178.7° | 179.7° |
| F42 | C18 | C19 | C14 | 178.7° | 180.0° |
| F42 | C18 | C19 | H7 | 1.3° | 0.3° |
| C18 | C19 | C14 | H7 | 180.0° | 179.7° |
| C18 | C19 | C14 | C13 | 180.0° | 179.7° |
| C19 | C14 | C13 | N35 | 115.9° | 90.1° |
| C19 | C14 | C13 | H3 | 4.6° | 150.0° |
| C19 | C14 | C13 | H4 | 123.7° | 30.0° |
| C19 | C14 | C15 | H5 | 177.4° | 179.9° |
| C14 | C13 | N35 | H3 | 120.5° | 120.0° |
| C14 | C13 | N35 | H4 | 120.5° | 120.0° |
| C14 | C13 | N35 | C12 | 86.4° | 180.0° |
| C14 | C13 | H3 | H4 | 118.6° | 120.0° |
| C13 | C14 | C15 | H5 | 1.4° | 0.3° |
| C13 | C14 | C19 | H7 | 0.1° | 0.1° |
| C14 | C13 | N35 | H24 | 93.6° | 0.1° |
| C30 | O37 | C9 | C10 | 6.0° | 0.0° |
| C30 | O37 | C9 | C8 | 177.5° | 179.4° |
| O37 | C30 | H11 | H12 | 120.0° | 120.0° |
| O37 | C30 | H11 | H13 | 120.0° | 120.0° |
| O37 | C30 | H12 | H13 | 120.0° | 120.0° |
| C13 | N35 | C12 | H24 | 180.0° | 179.9° |
| C13 | N35 | C12 | C8 | 174.1° | 179.9° |
| C13 | N35 | C12 | O1 | 5.4° | 0.0° |
| N35 | C13 | H3 | H4 | 118.5° | 120.1° |
| N35 | C12 | C8 | C9 | 5.3° | 179.7° |
| N35 | C12 | C8 | O1 | 179.6° | 180.0° |
| N35 | C12 | C8 | C7 | 171.3° | 0.0° |
| C12 | N35 | C13 | H3 | 34.1° | 60.1° |
| C12 | N35 | C13 | H4 | 153.1° | 60.0° |
| O37 | C9 | C10 | C8 | 176.4° | 179.5° |
| O37 | C9 | C8 | C12 | 5.7° | 0.2° |
| O37 | C9 | C10 | C11 | 175.5° | 180.0° |
| O37 | C9 | C8 | C7 | 177.8° | 180.0° |
| O37 | C9 | C10 | H1 | 4.5° | 0.2° |
| C9 | O37 | C30 | H11 | 180.0° | 60.0° |
| C9 | O37 | C30 | H12 | 60.0° | 60.0° |
| C9 | O37 | C30 | H13 | 60.0° | 180.0° |
| C10 | C9 | C8 | C12 | 177.7° | 179.7° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 1.2° | 0.5° |
| C9 | C10 | C11 | C6 | 2.6° | 0.3° |
| C9 | C10 | C11 | H2 | 177.4° | 179.8° |
| C9 | C8 | C12 | C7 | 176.6° | 179.8° |
| C9 | C8 | C12 | O1 | 175.2° | 0.2° |
| C8 | C9 | C10 | C11 | 0.9° | 0.5° |
| C9 | C8 | C7 | C6 | 1.6° | 0.2° |
| C8 | C9 | C10 | H1 | 179.1° | 179.7° |
| C9 | C8 | C7 | H23 | 178.4° | 179.7° |
| C12 | C8 | C7 | C6 | 178.5° | 180.0° |
| C12 | C8 | C7 | H23 | 1.6° | 0.1° |
| C8 | C12 | N35 | H24 | 5.8° | 0.1° |
| O1 | C12 | C8 | C7 | 8.2° | 180.0° |
| O1 | C12 | N35 | H24 | 174.6° | 179.9° |
| C10 | C11 | C6 | H2 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 2.2° | 0.0° |
| C10 | C11 | C6 | C5 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.0° |
| C8 | C7 | C6 | H23 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 178.1° | 180.0° |
| C4 | C3 | C2 | H9 | 120.8° | 120.0° |
| C4 | C3 | C2 | H10 | 120.8° | 120.0° |
| C4 | C3 | C2 | C5 | 168.0° | 65.4° |
| C4 | C3 | C2 | C1 | 72.3° | 174.5° |
| C4 | C3 | C2 | H8 | 48.3° | 54.5° |
| C4 | C3 | H9 | H10 | 117.5° | 120.0° |
| C3 | C4 | H16 | H17 | 120.0° | 120.1° |
| C3 | C4 | H16 | H18 | 120.0° | 120.0° |
| C3 | C4 | H17 | H18 | 120.0° | 120.0° |
| C11 | C6 | C7 | C5 | 178.0° | 180.0° |
| C11 | C6 | C5 | C2 | 114.7° | 87.1° |
| C6 | C11 | C10 | H1 | 177.4° | 180.0° |
| C11 | C6 | C5 | H21 | 124.5° | 33.0° |
| C11 | C6 | C5 | H22 | 6.0° | 153.0° |
| C11 | C6 | C7 | H23 | 179.9° | 180.0° |
| C7 | C6 | C5 | C2 | 67.3° | 92.9° |
| C7 | C6 | C11 | H2 | 177.8° | 180.0° |
| C7 | C6 | C5 | H21 | 53.4° | 147.1° |
| C7 | C6 | C5 | H22 | 171.9° | 27.0° |
| C3 | C2 | C5 | C6 | 61.4° | 177.1° |
| C3 | C2 | C5 | C1 | 124.3° | 120.0° |
| C3 | C2 | C5 | H8 | 119.8° | 120.0° |
| C3 | C2 | C1 | H8 | 120.7° | 120.0° |
| C3 | C2 | C1 | O33 | 36.5° | 82.8° |
| C3 | C2 | C1 | O34 | 146.2° | 97.0° |
| C2 | C3 | H9 | H10 | 117.6° | 120.0° |
| C2 | C3 | C4 | H16 | 180.0° | 61.9° |
| C2 | C3 | C4 | H17 | 60.0° | 58.2° |
| C2 | C3 | C4 | H18 | 60.0° | 178.2° |
| C3 | C2 | C5 | H21 | 177.8° | 57.0° |
| C3 | C2 | C5 | H22 | 59.4° | 62.8° |
| C6 | C5 | C2 | H21 | 120.8° | 120.1° |
| C6 | C5 | C2 | H22 | 120.8° | 120.0° |
| C6 | C5 | C2 | C1 | 174.4° | 62.8° |
| C5 | C6 | C11 | H2 | 0.2° | 0.0° |
| C6 | C5 | C2 | H8 | 58.4° | 57.2° |
| C6 | C5 | H21 | H22 | 117.6° | 120.1° |
| C5 | C6 | C7 | H23 | 1.9° | 0.0° |
| C5 | C2 | C1 | H8 | 116.0° | 120.0° |
| C5 | C2 | C1 | O33 | 86.8° | 37.2° |
| C5 | C2 | C1 | O34 | 90.4° | 143.0° |
| C5 | C2 | C3 | H9 | 47.2° | 174.6° |
| C5 | C2 | C3 | H10 | 71.2° | 54.6° |
| C2 | C5 | H21 | H22 | 117.6° | 119.9° |
| C2 | C1 | O33 | O34 | 177.0° | 179.8° |
| C1 | C2 | C3 | H9 | 166.8° | 54.6° |
| C1 | C2 | C3 | H10 | 48.4° | 65.4° |
| C1 | C2 | C5 | H21 | 53.6° | 177.1° |
| C1 | C2 | C5 | H22 | 64.9° | 57.2° |
| C2 | C1 | O34 | H25 | 177.0° | 179.7° |
| O33 | C1 | C2 | H8 | 157.2° | 157.2° |
| O33 | C1 | O34 | H25 | 0.0° | 0.0° |
| O34 | C1 | C2 | H8 | 25.6° | 23.0° |
| H1 | C10 | C11 | H2 | 2.6° | 0.0° |
| H3 | C13 | N35 | H24 | 146.0° | 120.1° |
| H4 | C13 | N35 | H24 | 26.9° | 119.9° |
| H5 | C15 | C16 | H6 | 1.4° | 0.0° |
| H8 | C2 | C3 | H9 | 72.5° | 65.4° |
| H8 | C2 | C3 | H10 | 169.1° | 174.5° |
| H8 | C2 | C5 | H21 | 62.4° | 62.9° |
| H8 | C2 | C5 | H22 | 179.2° | 177.2° |
| H9 | C3 | C4 | H16 | 59.2° | 178.2° |
| H9 | C3 | C4 | H17 | 60.8° | 61.8° |
| H9 | C3 | C4 | H18 | 179.2° | 58.2° |
| H10 | C3 | C4 | H16 | 59.2° | 58.2° |
| H10 | C3 | C4 | H17 | 179.2° | 178.2° |
| H10 | C3 | C4 | H18 | 60.8° | 61.8° |
| H11 | C30 | H12 | H13 | 120.0° | 120.0° |
| H14 | C37 | C38 | H15 | 1.3° | 0.0° |
| H16 | C4 | H17 | H18 | 120.0° | 120.0° |
| H19 | C40 | C41 | H20 | 1.1° | 0.2° |
