820
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C1 | doub | 1.21Å | 1.25Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C2 | sing | 1.53Å | 1.53Å | |
| O26 | C1 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C6 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.51Å | |
| C9 | O33 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | O33 | sing | 1.43Å | 1.43Å | |
| C12 | N27 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| O28 | C13 | doub | 1.22Å | 1.23Å | |
| N27 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.49Å | |
| C20 | F32 | sing | 1.40Å | 1.33Å | |
| C20 | F30 | sing | 1.40Å | 1.33Å | |
| C20 | F31 | sing | 1.40Å | 1.33Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.08Å | 1.08Å | |
| N27 | H25 | sing | 0.97Å | 1.00Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C1 | O26 | 123.8° | 120.0° |
| O25 | C1 | C2 | 118.2° | 120.0° |
| C6 | C5 | C2 | 115.5° | 109.5° |
| C5 | C6 | C11 | 120.4° | 120.0° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C6 | C5 | H22 | 108.0° | 109.5° |
| C6 | C5 | H23 | 107.9° | 109.5° |
| C5 | C2 | C1 | 109.1° | 109.5° |
| C5 | C2 | C3 | 112.1° | 109.5° |
| C5 | C2 | H9 | 108.3° | 109.5° |
| C2 | C5 | H22 | 107.9° | 109.5° |
| C2 | C5 | H23 | 107.9° | 109.5° |
| O26 | C1 | C2 | 118.0° | 120.0° |
| C1 | O26 | H26 | 109.5° | 117.0° |
| C1 | C2 | C3 | 110.8° | 109.4° |
| C1 | C2 | H9 | 108.2° | 109.4° |
| C11 | C6 | C7 | 118.0° | 120.1° |
| C6 | C11 | C10 | 121.5° | 120.1° |
| C6 | C11 | H2 | 119.2° | 119.9° |
| C6 | C7 | C8 | 122.0° | 120.1° |
| C6 | C7 | H24 | 119.0° | 120.0° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H2 | 119.3° | 120.0° |
| C23 | C22 | C21 | 111.9° | 109.4° |
| C23 | C22 | H12 | 108.8° | 109.5° |
| C23 | C22 | H13 | 108.8° | 109.4° |
| C22 | C23 | H14 | 109.5° | 109.5° |
| C22 | C23 | H15 | 109.5° | 109.5° |
| C22 | C23 | H16 | 109.4° | 109.5° |
| C7 | C8 | C9 | 118.0° | 119.9° |
| C7 | C8 | C12 | 121.4° | 120.0° |
| C8 | C7 | H24 | 119.0° | 120.0° |
| C2 | C3 | C4 | 112.9° | 109.5° |
| C3 | C2 | H9 | 108.2° | 109.5° |
| C2 | C3 | H17 | 108.6° | 109.5° |
| C2 | C3 | H18 | 108.6° | 109.4° |
| C10 | C9 | C8 | 120.7° | 119.9° |
| C10 | C9 | O33 | 123.1° | 120.0° |
| C9 | C10 | H1 | 120.1° | 120.1° |
| C9 | C8 | C12 | 120.6° | 120.1° |
| C8 | C9 | O33 | 116.2° | 120.1° |
| C8 | C12 | N27 | 114.7° | 109.5° |
| C8 | C12 | H3 | 108.1° | 109.5° |
| C8 | C12 | H4 | 108.1° | 109.5° |
| C9 | O33 | C21 | 117.5° | 117.0° |
| C22 | C21 | O33 | 110.5° | 109.5° |
| C22 | C21 | H10 | 109.2° | 109.5° |
| C22 | C21 | H11 | 109.2° | 109.5° |
| C21 | C22 | H12 | 108.9° | 109.5° |
| C21 | C22 | H13 | 108.8° | 109.5° |
| O33 | C21 | H10 | 109.2° | 109.5° |
| O33 | C21 | H11 | 109.2° | 109.4° |
| C12 | N27 | C13 | 121.0° | 120.1° |
| N27 | C12 | H3 | 108.2° | 109.5° |
| N27 | C12 | H4 | 108.1° | 109.5° |
| C12 | N27 | H25 | 119.5° | 119.9° |
| C4 | C3 | H17 | 108.6° | 109.5° |
| C4 | C3 | H18 | 108.6° | 109.5° |
| C3 | C4 | H19 | 109.5° | 109.5° |
| C3 | C4 | H20 | 109.5° | 109.5° |
| C3 | C4 | H21 | 109.5° | 109.5° |
| O28 | C13 | N27 | 121.9° | 120.0° |
| O28 | C13 | C14 | 120.5° | 120.0° |
| N27 | C13 | C14 | 117.6° | 120.0° |
| C13 | N27 | H25 | 119.5° | 120.0° |
| C13 | C14 | C19 | 121.8° | 120.2° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C19 | C14 | C15 | 119.0° | 119.7° |
| C14 | C19 | C18 | 120.6° | 119.8° |
| C14 | C19 | H8 | 119.7° | 120.1° |
| C14 | C15 | C16 | 120.8° | 119.8° |
| C14 | C15 | H5 | 119.6° | 120.1° |
| C19 | C18 | C17 | 119.9° | 120.2° |
| C19 | C18 | H7 | 120.0° | 119.9° |
| C18 | C19 | H8 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.7° | 120.2° |
| C16 | C15 | H5 | 119.6° | 120.1° |
| C15 | C16 | H6 | 120.1° | 119.9° |
| C18 | C17 | C16 | 120.0° | 120.3° |
| C18 | C17 | C20 | 120.1° | 119.9° |
| C17 | C18 | H7 | 120.1° | 119.9° |
| C16 | C17 | C20 | 119.9° | 119.9° |
| C17 | C16 | H6 | 120.1° | 119.9° |
| C17 | C20 | F32 | 112.7° | 109.5° |
| C17 | C20 | F30 | 113.0° | 109.5° |
| C17 | C20 | F31 | 112.9° | 109.4° |
| F32 | C20 | F30 | 105.8° | 109.5° |
| F32 | C20 | F31 | 105.8° | 109.5° |
| F30 | C20 | F31 | 106.0° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.5° | 109.4° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C4 | H20 | 109.5° | 109.4° |
| H19 | C4 | H21 | 109.5° | 109.5° |
| H20 | C4 | H21 | 109.5° | 109.5° |
| H22 | C5 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C1 | C2 | C5 | 108.0° | 120.0° |
| O25 | C1 | O26 | C2 | 179.6° | 179.8° |
| O25 | C1 | C2 | C3 | 128.1° | 0.0° |
| O25 | C1 | C2 | H9 | 9.6° | 120.0° |
| O25 | C1 | O26 | H26 | 0.0° | 0.3° |
| C6 | C5 | C2 | H22 | 120.9° | 120.0° |
| C6 | C5 | C2 | H23 | 120.9° | 120.0° |
| C6 | C5 | C2 | C1 | 175.9° | 65.0° |
| C5 | C6 | C11 | C7 | 177.3° | 180.0° |
| C5 | C6 | C11 | C10 | 178.4° | 180.0° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C6 | C5 | C2 | C3 | 61.0° | 175.0° |
| C5 | C6 | C11 | H2 | 1.6° | 0.0° |
| C6 | C5 | C2 | H9 | 58.4° | 55.0° |
| C6 | C5 | H22 | H23 | 117.3° | 120.0° |
| C5 | C6 | C7 | H24 | 1.0° | 0.1° |
| C5 | C2 | C1 | O26 | 71.6° | 60.3° |
| C5 | C2 | C1 | C3 | 123.9° | 120.0° |
| C5 | C2 | C1 | H9 | 117.6° | 120.1° |
| C2 | C5 | C6 | C11 | 122.3° | 90.0° |
| C2 | C5 | C6 | C7 | 60.5° | 90.0° |
| C5 | C2 | C3 | H9 | 119.4° | 120.1° |
| C5 | C2 | C3 | C4 | 175.2° | 175.0° |
| C5 | C2 | C3 | H17 | 54.7° | 64.9° |
| C5 | C2 | C3 | H18 | 64.2° | 55.0° |
| C2 | C5 | H22 | H23 | 117.2° | 120.1° |
| O26 | C1 | C2 | C3 | 52.3° | 179.7° |
| O26 | C1 | C2 | H9 | 170.8° | 59.8° |
| C1 | C2 | C3 | H9 | 118.5° | 119.9° |
| C1 | C2 | C3 | C4 | 53.1° | 65.0° |
| C1 | C2 | C3 | H17 | 67.4° | 55.1° |
| C1 | C2 | C3 | H18 | 173.6° | 175.0° |
| C1 | C2 | C5 | H22 | 55.0° | 175.0° |
| C1 | C2 | C5 | H23 | 63.2° | 55.0° |
| C2 | C1 | O26 | H26 | 179.6° | 179.9° |
| C6 | C11 | C10 | H2 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 1.7° | 0.0° |
| C6 | C11 | C10 | C9 | 0.0° | 0.0° |
| C6 | C11 | C10 | H1 | 179.9° | 179.8° |
| C11 | C6 | C5 | H22 | 116.8° | 30.0° |
| C11 | C6 | C5 | H23 | 1.4° | 150.0° |
| C11 | C6 | C7 | H24 | 178.3° | 180.0° |
| C7 | C6 | C11 | C10 | 1.1° | 0.0° |
| C6 | C7 | C8 | H24 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C6 | C7 | C8 | C12 | 180.0° | 180.0° |
| C7 | C6 | C11 | H2 | 178.9° | 180.0° |
| C7 | C6 | C5 | H22 | 60.4° | 150.0° |
| C7 | C6 | C5 | H23 | 178.6° | 30.1° |
| C11 | C10 | C9 | H1 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C11 | C10 | C9 | O33 | 178.9° | 179.7° |
| C23 | C22 | C21 | H12 | 120.4° | 120.0° |
| C23 | C22 | C21 | H13 | 120.4° | 120.0° |
| C23 | C22 | C21 | O33 | 67.4° | 179.9° |
| C23 | C22 | C21 | H10 | 52.7° | 60.0° |
| C23 | C22 | C21 | H11 | 172.5° | 60.0° |
| C23 | C22 | H12 | H13 | 118.8° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 120.1° |
| C22 | C23 | H14 | H16 | 120.0° | 120.0° |
| C22 | C23 | H15 | H16 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | C12 | 178.7° | 180.0° |
| C7 | C8 | C9 | O33 | 178.4° | 179.7° |
| C7 | C8 | C12 | N27 | 116.9° | 100.0° |
| C7 | C8 | C12 | H3 | 122.3° | 20.0° |
| C7 | C8 | C12 | H4 | 3.9° | 140.0° |
| C2 | C3 | C4 | H17 | 120.5° | 120.0° |
| C2 | C3 | C4 | H18 | 120.5° | 119.9° |
| C2 | C3 | H17 | H18 | 118.4° | 119.9° |
| C2 | C3 | C4 | H19 | 180.0° | 180.0° |
| C2 | C3 | C4 | H20 | 60.0° | 60.0° |
| C2 | C3 | C4 | H21 | 60.0° | 60.0° |
| C3 | C2 | C5 | H22 | 178.1° | 55.1° |
| C3 | C2 | C5 | H23 | 59.9° | 65.0° |
| C10 | C9 | C8 | O33 | 178.6° | 179.7° |
| C10 | C9 | C8 | C12 | 178.9° | 180.0° |
| C10 | C9 | O33 | C21 | 8.7° | 0.1° |
| C9 | C10 | C11 | H2 | 179.9° | 180.0° |
| C8 | C9 | O33 | C21 | 169.8° | 179.8° |
| C9 | C8 | C12 | N27 | 64.5° | 80.0° |
| C8 | C9 | C10 | H1 | 179.6° | 179.8° |
| C9 | C8 | C12 | H3 | 56.3° | 160.0° |
| C9 | C8 | C12 | H4 | 174.8° | 40.0° |
| C9 | C8 | C7 | H24 | 178.7° | 180.0° |
| C12 | C8 | C9 | O33 | 0.3° | 0.3° |
| C8 | C12 | N27 | H3 | 120.7° | 120.1° |
| C8 | C12 | N27 | H4 | 120.7° | 120.0° |
| C8 | C12 | N27 | C13 | 170.2° | 180.0° |
| C8 | C12 | H3 | H4 | 117.6° | 120.0° |
| C12 | C8 | C7 | H24 | 0.0° | 0.1° |
| C8 | C12 | N27 | H25 | 9.8° | 0.0° |
| C9 | O33 | C21 | C22 | 164.6° | 180.0° |
| O33 | C9 | C10 | H1 | 1.1° | 0.1° |
| C9 | O33 | C21 | H10 | 44.4° | 60.0° |
| C9 | O33 | C21 | H11 | 75.3° | 60.0° |
| C22 | C21 | O33 | H10 | 120.2° | 120.0° |
| C22 | C21 | O33 | H11 | 120.2° | 120.0° |
| C22 | C21 | H10 | H11 | 119.6° | 120.1° |
| C21 | C22 | H12 | H13 | 118.9° | 120.1° |
| C21 | C22 | C23 | H14 | 180.0° | 180.0° |
| C21 | C22 | C23 | H15 | 60.0° | 60.0° |
| C21 | C22 | C23 | H16 | 60.0° | 60.0° |
| O33 | C21 | H10 | H11 | 119.5° | 119.9° |
| O33 | C21 | C22 | H12 | 172.2° | 60.1° |
| O33 | C21 | C22 | H13 | 53.0° | 60.0° |
| C12 | N27 | C13 | O28 | 0.5° | 0.0° |
| C12 | N27 | C13 | H25 | 180.0° | 179.9° |
| C12 | N27 | C13 | C14 | 178.9° | 180.0° |
| N27 | C12 | H3 | H4 | 117.6° | 120.0° |
| C4 | C3 | C2 | H9 | 65.4° | 54.9° |
| C4 | C3 | H17 | H18 | 118.5° | 120.0° |
| C3 | C4 | H19 | H20 | 120.0° | 120.0° |
| C3 | C4 | H19 | H21 | 120.0° | 120.0° |
| C3 | C4 | H20 | H21 | 120.0° | 120.0° |
| O28 | C13 | N27 | C14 | 179.3° | 180.0° |
| O28 | C13 | C14 | C19 | 159.4° | 0.0° |
| O28 | C13 | C14 | C15 | 21.8° | 179.8° |
| O28 | C13 | N27 | H25 | 179.5° | 179.9° |
| N27 | C13 | C14 | C19 | 19.9° | 180.0° |
| N27 | C13 | C14 | C15 | 158.9° | 0.2° |
| C13 | N27 | C12 | H3 | 69.0° | 60.0° |
| C13 | N27 | C12 | H4 | 49.5° | 59.9° |
| C13 | C14 | C19 | C15 | 178.8° | 179.8° |
| C13 | C14 | C19 | C18 | 179.6° | 179.7° |
| C13 | C14 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | C15 | H5 | 0.4° | 0.1° |
| C13 | C14 | C19 | H8 | 0.4° | 0.0° |
| C14 | C13 | N27 | H25 | 1.2° | 0.1° |
| C14 | C19 | C18 | H8 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.7° | 0.2° |
| C14 | C19 | C18 | C17 | 0.2° | 0.6° |
| C19 | C14 | C15 | H5 | 179.2° | 179.7° |
| C14 | C19 | C18 | H7 | 179.8° | 179.8° |
| C15 | C14 | C19 | C18 | 0.8° | 0.5° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H6 | 179.9° | 180.0° |
| C15 | C14 | C19 | H8 | 179.2° | 179.8° |
| C19 | C18 | C17 | H7 | 180.0° | 179.6° |
| C19 | C18 | C17 | C16 | 0.4° | 0.3° |
| C19 | C18 | C17 | C20 | 179.7° | 179.7° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C20 | 179.8° | 180.0° |
| C18 | C17 | C16 | C20 | 179.3° | 180.0° |
| C18 | C17 | C20 | F32 | 137.1° | 90.0° |
| C18 | C17 | C20 | F30 | 17.2° | 30.0° |
| C18 | C17 | C20 | F31 | 103.1° | 149.9° |
| C18 | C17 | C16 | H6 | 179.5° | 180.0° |
| C17 | C18 | C19 | H8 | 179.8° | 179.7° |
| C16 | C17 | C20 | F32 | 43.6° | 90.0° |
| C16 | C17 | C20 | F30 | 163.5° | 150.0° |
| C16 | C17 | C20 | F31 | 76.2° | 30.0° |
| C17 | C16 | C15 | H5 | 179.9° | 180.0° |
| C16 | C17 | C18 | H7 | 179.6° | 180.0° |
| C17 | C20 | F32 | F30 | 123.9° | 120.0° |
| C17 | C20 | F32 | F31 | 123.8° | 120.0° |
| C17 | C20 | F30 | F31 | 124.1° | 120.0° |
| C20 | C17 | C16 | H6 | 0.2° | 0.0° |
| C20 | C17 | C18 | H7 | 0.2° | 0.1° |
| F32 | C20 | F30 | F31 | 112.1° | 120.0° |
| H1 | C10 | C11 | H2 | 0.1° | 0.2° |
| H3 | C12 | N27 | H25 | 111.0° | 120.1° |
| H4 | C12 | N27 | H25 | 130.5° | 120.0° |
| H5 | C15 | C16 | H6 | 0.1° | 0.0° |
| H7 | C18 | C19 | H8 | 0.2° | 0.1° |
| H9 | C2 | C3 | H17 | 174.1° | 175.0° |
| H9 | C2 | C3 | H18 | 55.1° | 65.0° |
| H9 | C2 | C5 | H22 | 62.5° | 65.0° |
| H9 | C2 | C5 | H23 | 179.3° | 175.0° |
| H10 | C21 | C22 | H12 | 67.6° | 59.9° |
| H10 | C21 | C22 | H13 | 173.1° | 180.0° |
| H11 | C21 | C22 | H12 | 52.1° | 180.0° |
| H11 | C21 | C22 | H13 | 67.2° | 59.9° |
| H12 | C22 | C23 | H14 | 59.6° | 60.0° |
| H12 | C22 | C23 | H15 | 60.4° | 180.0° |
| H12 | C22 | C23 | H16 | 179.6° | 60.0° |
| H13 | C22 | C23 | H14 | 59.6° | 60.0° |
| H13 | C22 | C23 | H15 | 179.6° | 60.0° |
| H13 | C22 | C23 | H16 | 60.4° | 180.0° |
| H14 | C23 | H15 | H16 | 120.0° | 119.9° |
| H17 | C3 | C4 | H19 | 59.5° | 60.0° |
| H17 | C3 | C4 | H20 | 179.5° | 180.0° |
| H17 | C3 | C4 | H21 | 60.5° | 60.0° |
| H18 | C3 | C4 | H19 | 59.5° | 60.0° |
| H18 | C3 | C4 | H20 | 60.5° | 59.9° |
| H18 | C3 | C4 | H21 | 179.5° | 179.9° |
| H19 | C4 | H20 | H21 | 120.0° | 120.0° |
