7A4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C22 | C03 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.35Å | 1.48Å | |
| C02 | C06 | sing | 1.47Å | 1.39Å | |
| C03 | C04 | sing | 1.47Å | 1.63Å | |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| C07 | C06 | doub | 1.36Å | 1.35Å | |
| C07 | C08 | sing | 1.47Å | 1.51Å | |
| C06 | C05 | sing | 1.48Å | 1.47Å | |
| C23 | O24 | sing | 1.34Å | 1.26Å | |
| C09 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.44Å | Aromatic |
| C04 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | F21 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| O24 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 125.6° | 125.6° |
| C01 | C02 | C06 | 128.1° | 125.6° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.5° | 109.4° |
| C03 | C22 | C23 | 112.0° | 109.5° |
| C22 | C03 | C02 | 127.1° | 125.1° |
| C22 | C03 | C04 | 126.9° | 125.0° |
| C03 | C22 | H9 | 108.8° | 109.4° |
| C03 | C22 | H10 | 108.9° | 109.5° |
| C22 | C23 | O25 | 119.7° | 120.0° |
| C22 | C23 | O24 | 119.8° | 120.0° |
| C23 | C22 | H9 | 108.9° | 109.4° |
| C23 | C22 | H10 | 108.8° | 109.5° |
| C03 | C02 | C06 | 106.3° | 108.8° |
| C02 | C03 | C04 | 106.0° | 109.9° |
| C02 | C06 | C07 | 120.9° | 126.7° |
| C02 | C06 | C05 | 116.0° | 106.6° |
| C03 | C04 | C05 | 105.3° | 108.1° |
| C03 | C04 | C20 | 133.5° | 132.6° |
| O25 | C23 | O24 | 120.5° | 120.0° |
| C06 | C07 | C08 | 130.3° | 120.0° |
| C07 | C06 | C05 | 123.1° | 126.7° |
| C06 | C07 | H15 | 114.8° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.1° |
| C07 | C08 | C13 | 119.7° | 120.2° |
| C08 | C07 | H15 | 114.9° | 120.0° |
| C06 | C05 | C04 | 106.4° | 106.6° |
| C06 | C05 | C17 | 135.0° | 133.4° |
| C23 | O24 | H21 | 109.5° | 117.0° |
| C08 | C09 | C10 | 119.9° | 119.8° |
| C09 | C08 | C13 | 120.1° | 119.7° |
| C08 | C09 | H16 | 120.0° | 120.1° |
| C09 | C10 | C11 | 119.9° | 120.2° |
| C10 | C09 | H16 | 120.1° | 120.1° |
| C09 | C10 | H17 | 120.1° | 119.9° |
| C05 | C04 | C20 | 121.2° | 119.3° |
| C04 | C05 | C17 | 118.6° | 120.0° |
| C04 | C20 | C19 | 119.7° | 119.9° |
| C04 | C20 | H11 | 120.1° | 120.1° |
| C08 | C13 | C12 | 120.1° | 119.8° |
| C08 | C13 | H1 | 120.0° | 120.1° |
| C05 | C17 | C18 | 120.4° | 119.9° |
| C05 | C17 | H19 | 119.8° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.4° |
| C10 | C11 | C14 | 119.8° | 119.8° |
| C11 | C10 | H17 | 120.0° | 119.9° |
| C20 | C19 | C18 | 119.8° | 120.5° |
| C20 | C19 | F21 | 119.6° | 119.8° |
| C19 | C20 | H11 | 120.2° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.4° |
| C18 | C17 | H19 | 119.8° | 120.1° |
| C17 | C18 | H20 | 119.8° | 119.8° |
| C13 | C12 | C11 | 119.8° | 120.2° |
| C12 | C13 | H1 | 119.9° | 120.1° |
| C13 | C12 | H18 | 120.1° | 119.9° |
| C18 | C19 | F21 | 120.5° | 119.7° |
| C19 | C18 | H20 | 119.8° | 119.8° |
| C12 | C11 | C14 | 120.0° | 119.8° |
| C11 | C12 | H18 | 120.1° | 119.9° |
| C11 | C14 | C16 | 111.1° | 109.4° |
| C11 | C14 | C15 | 108.8° | 109.5° |
| C11 | C14 | H8 | 108.5° | 109.4° |
| C16 | C14 | C15 | 111.4° | 109.5° |
| C14 | C16 | H2 | 109.5° | 109.5° |
| C14 | C16 | H3 | 109.5° | 109.4° |
| C14 | C16 | H4 | 109.4° | 109.5° |
| C16 | C14 | H8 | 108.5° | 109.5° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.4° | 109.5° |
| C14 | C15 | H7 | 109.4° | 109.5° |
| C15 | C14 | H8 | 108.4° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H2 | C16 | H4 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.4° | 109.5° |
| H12 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C22 | 1.0° | 0.0° |
| C01 | C02 | C03 | C06 | 179.2° | 180.0° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C06 | C07 | 1.0° | 0.0° |
| C01 | C02 | C06 | C05 | 179.5° | 180.0° |
| C02 | C01 | H12 | H13 | 120.0° | 120.0° |
| C02 | C01 | H12 | H14 | 120.0° | 119.9° |
| C02 | C01 | H13 | H14 | 120.0° | 119.9° |
| C03 | C22 | C23 | H9 | 120.4° | 119.9° |
| C03 | C22 | C23 | H10 | 120.4° | 120.1° |
| C22 | C03 | C02 | C04 | 179.4° | 180.0° |
| C22 | C03 | C02 | C06 | 179.7° | 180.0° |
| C03 | C22 | C23 | O25 | 177.9° | 0.0° |
| C03 | C22 | C23 | O24 | 2.1° | 180.0° |
| C22 | C03 | C04 | C05 | 179.7° | 180.0° |
| C22 | C03 | C04 | C20 | 0.5° | 0.0° |
| C03 | C22 | H9 | H10 | 118.9° | 120.1° |
| C23 | C22 | C03 | C02 | 102.2° | 95.0° |
| C23 | C22 | C03 | C04 | 78.6° | 85.1° |
| C22 | C23 | O25 | O24 | 180.0° | 180.0° |
| C23 | C22 | H9 | H10 | 118.9° | 120.0° |
| C22 | C23 | O24 | H21 | 179.9° | 179.9° |
| C03 | C02 | C06 | C07 | 179.8° | 179.9° |
| C03 | C02 | C06 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | C20 | 180.0° | 180.0° |
| C02 | C03 | C22 | H9 | 18.2° | 25.0° |
| C02 | C03 | C22 | H10 | 137.5° | 145.0° |
| C03 | C02 | C01 | H12 | 180.0° | 89.9° |
| C03 | C02 | C01 | H13 | 60.0° | 150.0° |
| C03 | C02 | C01 | H14 | 60.0° | 30.0° |
| C06 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | C06 | C07 | C05 | 179.5° | 180.0° |
| C02 | C06 | C07 | C08 | 172.5° | 169.4° |
| C02 | C06 | C05 | C04 | 0.1° | 0.0° |
| C02 | C06 | C05 | C17 | 180.0° | 179.9° |
| C06 | C02 | C01 | H12 | 0.9° | 90.0° |
| C06 | C02 | C01 | H13 | 120.9° | 30.0° |
| C06 | C02 | C01 | H14 | 119.1° | 150.0° |
| C02 | C06 | C07 | H15 | 7.5° | 10.7° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | C20 | 179.8° | 180.0° |
| C03 | C04 | C05 | C17 | 179.8° | 180.0° |
| C03 | C04 | C20 | C19 | 179.8° | 180.0° |
| C04 | C03 | C22 | H9 | 161.1° | 155.0° |
| C04 | C03 | C22 | H10 | 41.8° | 35.0° |
| C03 | C04 | C20 | H11 | 0.3° | 0.1° |
| O25 | C23 | C22 | H9 | 61.8° | 120.0° |
| O25 | C23 | C22 | H10 | 57.5° | 120.0° |
| O25 | C23 | O24 | H21 | 0.0° | 0.1° |
| C06 | C07 | C08 | H15 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 78.1° | 45.0° |
| C07 | C06 | C05 | C04 | 179.6° | 179.9° |
| C06 | C07 | C08 | C13 | 101.6° | 135.6° |
| C07 | C06 | C05 | C17 | 0.5° | 0.0° |
| C08 | C07 | C06 | C05 | 8.0° | 10.6° |
| C07 | C08 | C09 | C13 | 179.7° | 179.5° |
| C07 | C08 | C09 | C10 | 179.4° | 179.7° |
| C07 | C08 | C13 | C12 | 179.7° | 180.0° |
| C07 | C08 | C13 | H1 | 0.3° | 0.0° |
| C07 | C08 | C09 | H16 | 0.6° | 0.0° |
| C06 | C05 | C04 | C17 | 179.9° | 179.9° |
| C06 | C05 | C04 | C20 | 179.9° | 180.0° |
| C06 | C05 | C17 | C18 | 179.9° | 180.0° |
| C05 | C06 | C07 | H15 | 172.0° | 169.4° |
| C06 | C05 | C17 | H19 | 0.1° | 0.1° |
| O24 | C23 | C22 | H9 | 118.3° | 60.0° |
| O24 | C23 | C22 | H10 | 122.4° | 60.0° |
| C08 | C09 | C10 | H16 | 180.0° | 179.6° |
| C08 | C09 | C10 | C11 | 0.6° | 0.7° |
| C09 | C08 | C13 | C12 | 0.0° | 0.5° |
| C09 | C08 | C13 | H1 | 180.0° | 179.5° |
| C09 | C08 | C07 | H15 | 101.9° | 135.0° |
| C08 | C09 | C10 | H17 | 179.4° | 179.4° |
| C10 | C09 | C08 | C13 | 0.3° | 0.9° |
| C09 | C10 | C11 | H17 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.6° | 0.1° |
| C09 | C10 | C11 | C14 | 179.9° | 179.7° |
| C05 | C04 | C20 | C19 | 0.0° | 0.1° |
| C04 | C05 | C17 | C18 | 0.0° | 0.1° |
| C05 | C04 | C20 | H11 | 180.0° | 179.9° |
| C04 | C05 | C17 | H19 | 180.0° | 180.0° |
| C20 | C04 | C05 | C17 | 0.0° | 0.1° |
| C04 | C20 | C19 | H11 | 180.0° | 180.0° |
| C04 | C20 | C19 | C18 | 0.0° | 0.1° |
| C04 | C20 | C19 | F21 | 180.0° | 179.7° |
| C08 | C13 | C12 | H1 | 180.0° | 180.0° |
| C08 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C08 | C07 | H15 | 78.4° | 44.4° |
| C13 | C08 | C09 | H16 | 179.7° | 179.5° |
| C08 | C13 | C12 | H18 | 180.0° | 180.0° |
| C05 | C17 | C18 | H19 | 180.0° | 180.0° |
| C05 | C17 | C18 | C19 | 0.0° | 0.0° |
| C05 | C17 | C18 | H20 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C10 | C11 | C12 | C14 | 179.3° | 179.8° |
| C10 | C11 | C14 | C16 | 151.8° | 59.8° |
| C10 | C11 | C14 | C15 | 85.2° | 60.2° |
| C10 | C11 | C14 | H8 | 32.6° | 179.7° |
| C11 | C10 | C09 | H16 | 179.4° | 179.7° |
| C10 | C11 | C12 | H18 | 179.7° | 179.8° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C20 | C19 | C18 | F21 | 180.0° | 179.7° |
| C20 | C19 | C18 | H20 | 180.0° | 179.7° |
| C17 | C18 | C19 | H20 | 180.0° | 179.6° |
| C17 | C18 | C19 | F21 | 179.9° | 179.7° |
| C13 | C12 | C11 | H18 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 179.6° | 180.0° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | H19 | 180.0° | 180.0° |
| F21 | C19 | C20 | H11 | 0.0° | 0.4° |
| F21 | C19 | C18 | H20 | 0.1° | 0.0° |
| C12 | C11 | C14 | C16 | 28.9° | 120.0° |
| C12 | C11 | C14 | C15 | 94.1° | 120.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C12 | C11 | C14 | H8 | 148.1° | 0.0° |
| C12 | C11 | C10 | H17 | 179.4° | 180.0° |
| C11 | C14 | C16 | C15 | 121.5° | 120.0° |
| C11 | C14 | C16 | H8 | 119.2° | 119.9° |
| C11 | C14 | C15 | H8 | 117.9° | 120.0° |
| C11 | C14 | C16 | H2 | 180.0° | 60.1° |
| C11 | C14 | C16 | H3 | 60.0° | 180.0° |
| C11 | C14 | C16 | H4 | 60.0° | 60.0° |
| C11 | C14 | C15 | H5 | 180.0° | 60.0° |
| C11 | C14 | C15 | H6 | 60.0° | 180.0° |
| C11 | C14 | C15 | H7 | 60.0° | 59.9° |
| C14 | C11 | C10 | H17 | 0.1° | 0.2° |
| C14 | C11 | C12 | H18 | 0.4° | 0.0° |
| C16 | C14 | C15 | H8 | 119.3° | 120.0° |
| C14 | C16 | H2 | H3 | 120.0° | 119.9° |
| C14 | C16 | H2 | H4 | 120.0° | 120.0° |
| C14 | C16 | H3 | H4 | 120.0° | 120.0° |
| C16 | C14 | C15 | H5 | 57.1° | 180.0° |
| C16 | C14 | C15 | H6 | 62.8° | 60.0° |
| C16 | C14 | C15 | H7 | 177.2° | 60.1° |
| C15 | C14 | C16 | H2 | 58.5° | 60.0° |
| C15 | C14 | C16 | H3 | 178.5° | 60.0° |
| C15 | C14 | C16 | H4 | 61.5° | 180.0° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H7 | 119.9° | 120.1° |
| H1 | C13 | C12 | H18 | 0.0° | 0.0° |
| H2 | C16 | H3 | H4 | 120.0° | 120.1° |
| H2 | C16 | C14 | H8 | 60.8° | NaN° |
| H3 | C16 | C14 | H8 | 59.2° | 60.0° |
| H4 | C16 | C14 | H8 | 179.2° | 59.9° |
| H5 | C15 | H6 | H7 | 120.0° | 119.9° |
| H5 | C15 | C14 | H8 | 62.2° | 60.0° |
| H6 | C15 | C14 | H8 | 177.8° | 60.0° |
| H7 | C15 | C14 | H8 | 57.9° | 179.9° |
| H12 | C01 | H13 | H14 | 120.0° | 120.1° |
| H16 | C09 | C10 | H17 | 0.6° | 0.2° |
| H19 | C17 | C18 | H20 | 0.0° | 0.3° |
