I2Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C13 | sing | 1.40Å | 1.31Å | |
| F3 | C13 | sing | 1.40Å | 1.31Å | |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C13 | O1 | sing | 1.43Å | 1.36Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C12 | sing | 1.36Å | 1.43Å | |
| C12 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.36Å | 1.41Å | |
| C3 | N1 | sing | 1.36Å | 1.37Å | |
| C2 | C24 | sing | 1.41Å | 1.47Å | |
| N1 | C18 | sing | 1.38Å | 1.38Å | |
| C24 | O2 | doub | 1.22Å | 1.25Å | |
| C24 | C23 | sing | 1.47Å | 1.45Å | |
| C18 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C13 | F3 | 106.5° | 109.5° |
| F1 | C13 | F2 | 105.9° | 109.5° |
| F1 | C13 | O1 | 110.0° | 109.5° |
| F3 | C13 | F2 | 105.8° | 109.5° |
| F3 | C13 | O1 | 111.8° | 109.5° |
| F2 | C13 | O1 | 116.2° | 109.5° |
| C13 | O1 | C12 | 116.3° | 117.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | C9 | 121.3° | 120.0° |
| C11 | C10 | H9 | 119.3° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C11 | C12 | O1 | 118.7° | 120.1° |
| C11 | C12 | C14 | 119.5° | 119.9° |
| C12 | C11 | H10 | 119.9° | 120.1° |
| C10 | C9 | C8 | 119.4° | 119.9° |
| C10 | C9 | C15 | 118.0° | 120.2° |
| C9 | C10 | H9 | 119.3° | 120.0° |
| O1 | C12 | C14 | 121.8° | 120.0° |
| C12 | C14 | C15 | 119.6° | 119.9° |
| C12 | C14 | H11 | 120.2° | 120.1° |
| C8 | C9 | C15 | 122.1° | 119.9° |
| C9 | C8 | C7 | 109.0° | 109.5° |
| C9 | C8 | H7 | 109.6° | 109.5° |
| C9 | C8 | H8 | 109.6° | 109.5° |
| C9 | C15 | C14 | 121.3° | 120.0° |
| C9 | C15 | H12 | 119.3° | 120.0° |
| C8 | C7 | C6 | 121.8° | 119.8° |
| C8 | C7 | C16 | 121.8° | 119.9° |
| C7 | C8 | H7 | 109.6° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C7 | C6 | C5 | 120.8° | 120.2° |
| C6 | C7 | C16 | 116.4° | 120.3° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C5 | C4 | 122.6° | 119.8° |
| C6 | C5 | H5 | 118.7° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C15 | C14 | H11 | 120.2° | 120.0° |
| C14 | C15 | H12 | 119.3° | 120.0° |
| C7 | C16 | C17 | 122.7° | 120.2° |
| C7 | C16 | H13 | 118.7° | 119.9° |
| C5 | C4 | C17 | 116.7° | 119.7° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C4 | C5 | H5 | 118.7° | 120.1° |
| C16 | C17 | C4 | 120.7° | 119.8° |
| C17 | C16 | H13 | 118.7° | 120.0° |
| C16 | C17 | H14 | 119.6° | 120.1° |
| C17 | C4 | C3 | 122.6° | 120.1° |
| C4 | C17 | H14 | 119.7° | 120.1° |
| C4 | C3 | C2 | 127.3° | 118.9° |
| C4 | C3 | N1 | 114.4° | 118.9° |
| C1 | C2 | C3 | 122.8° | 120.0° |
| C1 | C2 | C24 | 116.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C2 | C3 | N1 | 118.3° | 122.1° |
| C3 | C2 | C24 | 120.4° | 120.1° |
| C3 | N1 | C18 | 124.8° | 121.5° |
| C3 | N1 | H4 | 117.5° | 119.2° |
| C2 | C24 | O2 | 122.5° | 121.0° |
| C2 | C24 | C23 | 117.4° | 118.0° |
| N1 | C18 | C23 | 119.5° | 119.6° |
| N1 | C18 | C19 | 120.2° | 121.0° |
| C18 | N1 | H4 | 117.6° | 119.3° |
| O2 | C24 | C23 | 120.1° | 121.0° |
| C24 | C23 | C18 | 119.6° | 118.6° |
| C24 | C23 | C22 | 120.2° | 121.4° |
| C23 | C18 | C19 | 120.3° | 119.4° |
| C18 | C23 | C22 | 120.3° | 120.0° |
| C18 | C19 | C20 | 118.5° | 119.7° |
| C18 | C19 | H15 | 120.8° | 120.2° |
| C23 | C22 | C21 | 119.0° | 119.7° |
| C23 | C22 | H18 | 120.5° | 120.1° |
| C19 | C20 | C21 | 121.5° | 120.7° |
| C20 | C19 | H15 | 120.7° | 120.1° |
| C19 | C20 | H16 | 119.3° | 119.7° |
| C22 | C21 | C20 | 120.5° | 120.5° |
| C22 | C21 | H17 | 119.7° | 119.7° |
| C21 | C22 | H18 | 120.5° | 120.2° |
| C21 | C20 | H16 | 119.2° | 119.7° |
| C20 | C21 | H17 | 119.7° | 119.7° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C13 | F3 | F2 | 112.4° | 120.0° |
| F1 | C13 | F3 | O1 | 120.2° | 120.0° |
| F1 | C13 | F2 | O1 | 122.5° | 120.0° |
| F1 | C13 | O1 | C12 | 66.8° | 60.0° |
| F3 | C13 | F2 | O1 | 124.8° | 120.0° |
| F3 | C13 | O1 | C12 | 175.1° | 180.0° |
| F2 | C13 | O1 | C12 | 53.5° | 60.0° |
| C13 | O1 | C12 | C11 | 22.3° | 180.0° |
| C13 | O1 | C12 | C14 | 156.8° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | O1 | 178.3° | 180.0° |
| C10 | C11 | C12 | C14 | 0.8° | 0.0° |
| C11 | C10 | C9 | C8 | 176.0° | 180.0° |
| C11 | C10 | C9 | C15 | 3.0° | 0.3° |
| C12 | C11 | C10 | C9 | 1.7° | 0.0° |
| C11 | C12 | O1 | C14 | 179.1° | 180.0° |
| C11 | C12 | C14 | C15 | 1.4° | 0.3° |
| C12 | C11 | C10 | H9 | 178.3° | 180.0° |
| C11 | C12 | C14 | H11 | 178.6° | 180.0° |
| C10 | C9 | C8 | C15 | 172.7° | 179.7° |
| C10 | C9 | C8 | C7 | 90.3° | 89.7° |
| C10 | C9 | C15 | C14 | 3.7° | 0.6° |
| C10 | C9 | C8 | H7 | 149.8° | 150.3° |
| C10 | C9 | C8 | H8 | 29.6° | 30.2° |
| C9 | C10 | C11 | H10 | 178.3° | 179.9° |
| C10 | C9 | C15 | H12 | 176.3° | 179.7° |
| O1 | C12 | C14 | C15 | 177.6° | 179.7° |
| O1 | C12 | C11 | H10 | 1.7° | 0.0° |
| O1 | C12 | C14 | H11 | 2.4° | 0.1° |
| C12 | C14 | C15 | C9 | 2.9° | 0.6° |
| C12 | C14 | C15 | H11 | 180.0° | 179.7° |
| C14 | C12 | C11 | H10 | 179.2° | 179.9° |
| C12 | C14 | C15 | H12 | 177.0° | 179.7° |
| C9 | C8 | C7 | H7 | 119.9° | 120.0° |
| C9 | C8 | C7 | H8 | 119.9° | 120.0° |
| C9 | C8 | C7 | C6 | 132.8° | 90.0° |
| C8 | C9 | C15 | C14 | 176.5° | 179.7° |
| C9 | C8 | C7 | C16 | 47.0° | 90.0° |
| C9 | C8 | H7 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | H9 | 4.0° | 0.0° |
| C8 | C9 | C15 | H12 | 3.5° | 0.0° |
| C15 | C9 | C8 | C7 | 82.4° | 90.0° |
| C9 | C15 | C14 | H12 | 180.0° | 179.7° |
| C15 | C9 | C8 | H7 | 37.5° | 30.0° |
| C15 | C9 | C8 | H8 | 157.7° | 150.1° |
| C15 | C9 | C10 | H9 | 177.0° | 179.7° |
| C9 | C15 | C14 | H11 | 177.1° | 179.7° |
| C8 | C7 | C6 | C16 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 178.8° | 180.0° |
| C8 | C7 | C16 | C17 | 178.7° | 180.0° |
| C8 | C7 | C6 | H6 | 1.3° | 0.0° |
| C7 | C8 | H7 | H8 | 120.2° | 120.0° |
| C8 | C7 | C16 | H13 | 1.3° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.6° | 0.0° |
| C6 | C7 | C16 | C17 | 1.5° | 0.0° |
| C7 | C6 | C5 | H5 | 178.3° | 180.0° |
| C6 | C7 | C8 | H7 | 107.3° | 150.0° |
| C6 | C7 | C8 | H8 | 12.9° | 30.0° |
| C6 | C7 | C16 | H13 | 178.5° | 180.0° |
| C5 | C6 | C7 | C16 | 1.5° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C17 | 1.7° | 0.0° |
| C6 | C5 | C4 | C3 | 178.2° | 179.7° |
| C7 | C16 | C17 | H13 | 180.0° | 180.0° |
| C7 | C16 | C17 | C4 | 1.6° | 0.0° |
| C16 | C7 | C6 | H6 | 178.5° | 180.0° |
| C16 | C7 | C8 | H7 | 73.0° | 30.0° |
| C16 | C7 | C8 | H8 | 166.9° | 150.0° |
| C7 | C16 | C17 | H14 | 178.4° | 179.7° |
| C5 | C4 | C17 | C16 | 1.6° | 0.0° |
| C5 | C4 | C17 | C3 | 176.5° | 179.7° |
| C5 | C4 | C3 | C2 | 115.4° | 53.2° |
| C5 | C4 | C3 | N1 | 63.2° | 126.7° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| C5 | C4 | C17 | H14 | 178.4° | 179.7° |
| C16 | C17 | C4 | H14 | 180.0° | 179.7° |
| C16 | C17 | C4 | C3 | 178.1° | 179.7° |
| C17 | C4 | C3 | C2 | 68.2° | 127.1° |
| C17 | C4 | C3 | N1 | 113.2° | 53.0° |
| C17 | C4 | C5 | H5 | 178.3° | 180.0° |
| C4 | C17 | C16 | H13 | 178.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | N1 | 178.5° | 179.9° |
| C4 | C3 | C2 | C24 | 178.3° | 179.8° |
| C4 | C3 | N1 | C18 | 178.4° | 180.0° |
| C3 | C4 | C5 | H5 | 1.7° | 0.3° |
| C3 | C4 | C17 | H14 | 1.9° | 0.0° |
| C4 | C3 | N1 | H4 | 1.5° | 0.0° |
| C1 | C2 | C3 | C24 | 179.1° | 179.8° |
| C1 | C2 | C3 | N1 | 179.3° | 180.0° |
| C1 | C2 | C24 | O2 | 2.0° | 0.1° |
| C1 | C2 | C24 | C23 | 179.4° | 179.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C3 | N1 | C18 | 0.3° | 0.1° |
| C3 | C2 | C24 | O2 | 178.9° | 179.7° |
| C3 | C2 | C24 | C23 | 0.3° | 0.5° |
| C3 | C2 | C1 | H1 | 180.0° | 175.1° |
| C3 | C2 | C1 | H2 | 60.0° | 64.8° |
| C3 | C2 | C1 | H3 | 60.0° | 55.1° |
| C2 | C3 | N1 | H4 | 179.7° | 180.0° |
| N1 | C3 | C2 | C24 | 0.2° | 0.2° |
| C3 | N1 | C18 | H4 | 180.0° | 180.0° |
| C3 | N1 | C18 | C23 | 0.4° | 0.0° |
| C3 | N1 | C18 | C19 | 179.6° | 180.0° |
| C2 | C24 | O2 | C23 | 178.6° | 179.8° |
| C2 | C24 | C23 | C18 | 0.4° | 0.5° |
| C2 | C24 | C23 | C22 | 179.7° | 179.8° |
| C24 | C2 | C1 | H1 | 0.9° | 5.1° |
| C24 | C2 | C1 | H2 | 119.1° | 114.9° |
| C24 | C2 | C1 | H3 | 120.9° | 125.1° |
| N1 | C18 | C23 | C24 | 0.4° | 0.3° |
| N1 | C18 | C23 | C19 | 180.0° | 180.0° |
| N1 | C18 | C23 | C22 | 179.6° | 180.0° |
| N1 | C18 | C19 | C20 | 179.3° | 179.9° |
| N1 | C18 | C19 | H15 | 0.7° | 0.1° |
| O2 | C24 | C23 | C18 | 179.0° | 179.7° |
| O2 | C24 | C23 | C22 | 1.0° | 0.0° |
| C24 | C23 | C18 | C22 | 180.0° | 179.7° |
| C24 | C23 | C18 | C19 | 179.6° | 179.7° |
| C24 | C23 | C22 | C21 | 179.9° | 179.7° |
| C24 | C23 | C22 | H18 | 0.1° | 0.3° |
| C23 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C18 | C19 | H15 | 179.3° | 180.0° |
| C18 | C23 | C22 | H18 | 179.9° | 180.0° |
| C23 | C18 | N1 | H4 | 179.6° | 180.0° |
| C19 | C18 | C23 | C22 | 0.4° | 0.0° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C18 | C19 | C20 | H16 | 179.4° | 179.9° |
| C19 | C18 | N1 | H4 | 0.4° | 0.0° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H17 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | H17 | 179.6° | 180.0° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | H16 | 179.6° | 179.9° |
| C21 | C20 | C19 | H15 | 179.4° | 179.9° |
| C20 | C21 | C22 | H18 | 179.9° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 1.7° | 0.1° |
| H9 | C10 | C11 | H10 | 1.7° | 0.0° |
| H11 | C14 | C15 | H12 | 2.9° | 0.0° |
| H13 | C16 | C17 | H14 | 1.6° | 0.3° |
| H15 | C19 | C20 | H16 | 0.6° | 0.1° |
| H16 | C20 | C21 | H17 | 0.4° | 0.1° |
| H17 | C21 | C22 | H18 | 0.1° | 0.0° |
