1IF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C21 | trip | 1.17Å | 1.20Å | |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C8 | N10 | sing | 1.35Å | 1.43Å | |
| N10 | C11 | sing | 1.40Å | 1.45Å | |
| C11 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | F18 | sing | 1.40Å | 1.36Å | |
| C17 | F19 | sing | 1.40Å | 1.35Å | |
| C17 | F20 | sing | 1.40Å | 1.33Å | |
| C21 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| N24 | C25 | doub | 1.32Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | N28 | sing | 1.39Å | 1.39Å | |
| C26 | C27 | doub | 1.37Å | 1.37Å | Aromatic |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H39 | sing | 1.08Å | 1.08Å | |
| C27 | H40 | sing | 1.08Å | 1.08Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| N10 | H33 | sing | 0.97Å | 1.00Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| N28 | H42 | sing | 0.97Å | 1.00Å | |
| N28 | H41 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C2 | 124.2° | 120.0° |
| C8 | C1 | C6 | 117.3° | 120.1° |
| C1 | C8 | O9 | 120.7° | 120.0° |
| C1 | C8 | N10 | 118.6° | 120.1° |
| C2 | C1 | C6 | 118.5° | 119.9° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | H29 | 119.8° | 119.9° |
| C1 | C6 | C5 | 121.5° | 119.7° |
| C1 | C6 | H32 | 119.3° | 120.2° |
| C2 | C3 | C4 | 121.1° | 120.3° |
| C3 | C2 | H29 | 119.8° | 119.9° |
| C2 | C3 | H30 | 119.5° | 119.8° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C4 | C3 | H30 | 119.5° | 119.9° |
| C3 | C4 | H31 | 120.5° | 119.9° |
| C4 | C5 | C7 | 120.8° | 120.1° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C5 | C4 | H31 | 120.5° | 120.0° |
| C7 | C5 | C6 | 119.7° | 120.1° |
| C5 | C7 | C21 | 178.1° | 180.0° |
| C5 | C6 | H32 | 119.2° | 120.1° |
| C7 | C21 | C22 | 177.7° | 179.9° |
| O9 | C8 | N10 | 120.7° | 120.0° |
| C8 | N10 | C11 | 125.3° | 120.0° |
| C8 | N10 | H33 | 117.3° | 120.0° |
| N10 | C11 | C16 | 121.0° | 120.1° |
| N10 | C11 | C12 | 120.1° | 120.1° |
| C11 | N10 | H33 | 117.3° | 120.0° |
| C16 | C11 | C12 | 118.9° | 119.8° |
| C11 | C16 | C15 | 118.9° | 120.0° |
| C11 | C16 | H37 | 120.6° | 120.0° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H34 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C12 | C13 | H35 | 119.6° | 119.9° |
| C13 | C12 | H34 | 119.6° | 120.1° |
| C13 | C14 | C15 | 118.4° | 120.1° |
| C14 | C13 | H35 | 119.6° | 120.0° |
| C13 | C14 | H36 | 120.8° | 119.9° |
| C14 | C15 | C16 | 122.3° | 120.1° |
| C14 | C15 | C17 | 120.0° | 120.0° |
| C15 | C14 | H36 | 120.8° | 119.9° |
| C16 | C15 | C17 | 117.7° | 120.0° |
| C15 | C16 | H37 | 120.6° | 120.1° |
| C15 | C17 | F18 | 115.4° | 109.4° |
| C15 | C17 | F19 | 114.5° | 109.4° |
| C15 | C17 | F20 | 111.9° | 109.5° |
| F18 | C17 | F19 | 104.1° | 109.5° |
| F18 | C17 | F20 | 107.8° | 109.5° |
| F19 | C17 | F20 | 102.1° | 109.5° |
| C21 | C22 | C23 | 121.7° | 120.5° |
| C21 | C22 | C27 | 121.2° | 120.5° |
| C23 | C22 | C27 | 117.1° | 119.0° |
| C22 | C23 | N24 | 124.0° | 120.5° |
| C22 | C23 | H38 | 118.0° | 119.7° |
| C22 | C27 | C26 | 121.3° | 118.5° |
| C22 | C27 | H40 | 119.4° | 120.7° |
| C23 | N24 | C25 | 117.6° | 121.6° |
| N24 | C23 | H38 | 118.0° | 119.8° |
| N24 | C25 | C26 | 121.8° | 121.0° |
| N24 | C25 | N28 | 117.2° | 119.5° |
| C26 | C25 | N28 | 121.0° | 119.5° |
| C25 | C26 | C27 | 118.2° | 119.4° |
| C25 | C26 | H39 | 120.9° | 120.3° |
| C25 | N28 | H42 | 109.5° | 120.0° |
| C25 | N28 | H41 | 109.5° | 119.9° |
| C27 | C26 | H39 | 120.9° | 120.3° |
| C26 | C27 | H40 | 119.3° | 120.8° |
| H42 | N28 | H41 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C2 | C6 | 179.4° | 179.8° |
| C8 | C1 | C2 | C3 | 179.3° | 180.0° |
| C8 | C1 | C6 | C5 | 179.4° | 179.8° |
| C1 | C8 | O9 | N10 | 179.2° | 180.0° |
| C1 | C8 | N10 | C11 | 164.1° | 174.7° |
| C8 | C1 | C2 | H29 | 0.7° | 0.1° |
| C8 | C1 | C6 | H32 | 0.6° | 0.0° |
| C1 | C8 | N10 | H33 | 15.9° | 5.2° |
| C1 | C2 | C3 | H29 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C8 | O9 | 170.9° | 180.0° |
| C2 | C1 | C8 | N10 | 8.3° | 0.0° |
| C1 | C2 | C3 | H30 | 179.8° | 179.9° |
| C2 | C1 | C6 | H32 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | C7 | 179.7° | 179.7° |
| C1 | C6 | C5 | H32 | 180.0° | 179.8° |
| C6 | C1 | C8 | O9 | 8.5° | 0.3° |
| C6 | C1 | C8 | N10 | 172.3° | 179.8° |
| C6 | C1 | C2 | H29 | 179.9° | 179.8° |
| C2 | C3 | C4 | H30 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H31 | 179.6° | 179.9° |
| C3 | C4 | C5 | H31 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C4 | C3 | C2 | H29 | 179.9° | 179.9° |
| C4 | C5 | C7 | C6 | 179.5° | 179.8° |
| C4 | C5 | C7 | C21 | 143.3° | 104.6° |
| C5 | C4 | C3 | H30 | 179.6° | 180.0° |
| C4 | C5 | C6 | H32 | 179.8° | 179.8° |
| C5 | C7 | C21 | C22 | 18.0° | 169.6° |
| C7 | C5 | C4 | H31 | 0.1° | 0.1° |
| C7 | C5 | C6 | H32 | 0.3° | 0.0° |
| C6 | C5 | C7 | C21 | 37.2° | 75.2° |
| C6 | C5 | C4 | H31 | 179.6° | 179.7° |
| C7 | C21 | C22 | C23 | 156.4° | 94.3° |
| C7 | C21 | C22 | C27 | 22.8° | 85.5° |
| O9 | C8 | N10 | C11 | 15.2° | 5.3° |
| O9 | C8 | N10 | H33 | 164.8° | 174.7° |
| C8 | N10 | C11 | H33 | 180.0° | 179.9° |
| C8 | N10 | C11 | C16 | 26.7° | 146.8° |
| C8 | N10 | C11 | C12 | 153.6° | 33.5° |
| N10 | C11 | C16 | C12 | 179.7° | 179.7° |
| N10 | C11 | C12 | C13 | 179.4° | 179.7° |
| N10 | C11 | C16 | C15 | 179.6° | 179.7° |
| N10 | C11 | C16 | H37 | 0.4° | 0.3° |
| N10 | C11 | C12 | H34 | 0.6° | 0.4° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C16 | C15 | C14 | 1.2° | 0.1° |
| C11 | C16 | C15 | H37 | 180.0° | 180.0° |
| C11 | C16 | C15 | C17 | 179.1° | 180.0° |
| C16 | C11 | N10 | H33 | 153.2° | 33.3° |
| C16 | C11 | C12 | H34 | 179.7° | 180.0° |
| C11 | C12 | C13 | H34 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | C16 | C15 | 0.7° | 0.1° |
| C11 | C12 | C13 | H35 | 179.2° | 180.0° |
| C12 | C11 | C16 | H37 | 179.2° | 180.0° |
| C12 | C11 | N10 | H33 | 26.4° | 146.4° |
| C12 | C13 | C14 | H35 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H36 | 179.7° | 180.0° |
| C13 | C14 | C15 | H36 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | C17 | 179.7° | 180.0° |
| C14 | C13 | C12 | H34 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C14 | C15 | C17 | F18 | 25.8° | 90.0° |
| C14 | C15 | C17 | F19 | 95.0° | 30.0° |
| C14 | C15 | C17 | F20 | 149.4° | 149.9° |
| C15 | C14 | C13 | H35 | 179.7° | 180.0° |
| C14 | C15 | C16 | H37 | 178.7° | 180.0° |
| C16 | C15 | C17 | F18 | 153.9° | 90.0° |
| C16 | C15 | C17 | F19 | 85.3° | 150.0° |
| C16 | C15 | C17 | F20 | 30.2° | 30.0° |
| C16 | C15 | C14 | H36 | 179.3° | 180.0° |
| C15 | C17 | F18 | F19 | 126.3° | 119.9° |
| C15 | C17 | F18 | F20 | 125.8° | 120.0° |
| C15 | C17 | F19 | F20 | 121.1° | 120.0° |
| C17 | C15 | C16 | H37 | 0.9° | 0.0° |
| C17 | C15 | C14 | H36 | 0.4° | 0.0° |
| F18 | C17 | F19 | F20 | 112.0° | 120.1° |
| C21 | C22 | C23 | C27 | 179.2° | 179.8° |
| C21 | C22 | C23 | N24 | 179.6° | 180.0° |
| C21 | C22 | C27 | C26 | 179.7° | 179.9° |
| C21 | C22 | C23 | H38 | 0.5° | 0.1° |
| C21 | C22 | C27 | H40 | 0.3° | 0.0° |
| C22 | C23 | N24 | H38 | 180.0° | 179.9° |
| C22 | C23 | N24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C27 | C26 | 0.5° | 0.2° |
| C23 | C22 | C27 | H40 | 179.5° | 179.8° |
| C27 | C22 | C23 | N24 | 0.4° | 0.2° |
| C22 | C27 | C26 | C25 | 0.0° | 0.0° |
| C22 | C27 | C26 | H40 | 180.0° | 180.0° |
| C27 | C22 | C23 | H38 | 179.6° | 179.7° |
| C22 | C27 | C26 | H39 | 180.0° | 180.0° |
| C23 | N24 | C25 | C26 | 0.8° | 0.3° |
| C23 | N24 | C25 | N28 | 179.3° | 180.0° |
| N24 | C25 | C26 | N28 | 179.9° | 179.7° |
| N24 | C25 | C26 | C27 | 0.7° | 0.2° |
| C25 | N24 | C23 | H38 | 179.7° | 180.0° |
| N24 | C25 | C26 | H39 | 179.3° | 179.8° |
| N24 | C25 | N28 | H42 | 0.0° | 179.7° |
| N24 | C25 | N28 | H41 | 120.0° | 0.2° |
| C25 | C26 | C27 | H39 | 180.0° | 180.0° |
| C25 | C26 | C27 | H40 | 180.0° | 180.0° |
| C26 | C25 | N28 | H42 | 179.9° | 0.1° |
| C26 | C25 | N28 | H41 | 59.9° | 180.0° |
| N28 | C25 | C26 | C27 | 179.4° | 180.0° |
| N28 | C25 | C26 | H39 | 0.6° | 0.0° |
| C25 | N28 | H42 | H41 | 120.0° | 179.9° |
| H35 | C13 | C12 | H34 | 0.8° | 0.1° |
| H35 | C13 | C14 | H36 | 0.3° | 0.0° |
| H39 | C26 | C27 | H40 | 0.0° | 0.0° |
| H29 | C2 | C3 | H30 | 0.1° | 0.0° |
| H30 | C3 | C4 | H31 | 0.4° | 0.1° |
