PFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F29 | C28 | sing | 1.35Å | 1.32Å | |
| C28 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C27 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C25 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C23 | O22 | sing | 1.36Å | 1.37Å | |
| O22 | C20 | sing | 1.36Å | 1.37Å | |
| C20 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C12 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C17 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C13 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C6 | O2 | sing | 1.36Å | 1.44Å | |
| O2 | C1 | sing | 1.43Å | 1.49Å | |
| C1 | C5 | sing | 1.53Å | 1.56Å | |
| C1 | C4 | sing | 1.52Å | 1.53Å | |
| C1 | C3 | sing | 1.52Å | 1.51Å | |
| C5 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C11 | O15 | sing | 1.43Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| O15 | C19 | sing | 1.43Å | 1.45Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.12Å | |
| C4 | O10 | doub | 1.21Å | 1.24Å | |
| C4 | N9 | sing | 1.35Å | 1.37Å | |
| N9 | C14 | sing | 1.34Å | 1.34Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C14 | O18 | doub | 1.22Å | 1.34Å | |
| C14 | N7 | sing | 1.34Å | 1.33Å | |
| N7 | C3 | sing | 1.35Å | 1.33Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C3 | O8 | doub | 1.21Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F29 | C28 | C26 | 120.0° | 120.0° |
| F29 | C28 | C27 | 117.5° | 120.0° |
| C26 | C28 | C27 | 122.5° | 120.0° |
| C28 | C26 | C24 | 117.6° | 120.1° |
| C28 | C26 | H26 | 121.3° | 120.0° |
| C28 | C27 | C25 | 119.1° | 120.0° |
| C28 | C27 | H27 | 120.5° | 120.0° |
| C24 | C26 | H26 | 121.1° | 119.9° |
| C26 | C24 | C23 | 120.5° | 119.9° |
| C26 | C24 | H24 | 119.5° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.1° |
| C24 | C23 | C25 | 121.1° | 120.0° |
| C24 | C23 | O22 | 119.2° | 120.0° |
| C25 | C27 | H27 | 120.4° | 120.0° |
| C27 | C25 | C23 | 119.2° | 120.0° |
| C27 | C25 | H25 | 120.6° | 120.0° |
| C23 | C25 | H25 | 120.1° | 120.0° |
| C25 | C23 | O22 | 119.7° | 120.0° |
| C23 | O22 | C20 | 123.2° | 106.8° |
| O22 | C20 | C16 | 120.6° | 120.0° |
| O22 | C20 | C17 | 119.5° | 120.0° |
| C16 | C20 | C17 | 119.9° | 120.0° |
| C20 | C16 | C12 | 118.5° | 120.0° |
| C20 | C16 | H16 | 120.3° | 120.0° |
| C20 | C17 | C13 | 120.2° | 119.9° |
| C20 | C17 | H17 | 119.7° | 120.0° |
| C12 | C16 | H16 | 121.1° | 119.9° |
| C16 | C12 | C6 | 123.8° | 120.0° |
| C16 | C12 | H12 | 118.1° | 120.0° |
| C6 | C12 | H12 | 118.0° | 120.1° |
| C12 | C6 | C13 | 115.5° | 120.1° |
| C12 | C6 | O2 | 121.0° | 120.0° |
| C13 | C17 | H17 | 120.0° | 120.0° |
| C17 | C13 | C6 | 122.0° | 120.0° |
| C17 | C13 | H13 | 118.6° | 120.0° |
| C6 | C13 | H13 | 119.4° | 120.0° |
| C13 | C6 | O2 | 123.4° | 119.9° |
| C6 | O2 | C1 | 124.2° | 106.8° |
| O2 | C1 | C5 | 119.2° | 108.0° |
| O2 | C1 | C4 | 114.0° | 108.1° |
| O2 | C1 | C3 | 104.5° | 108.2° |
| C5 | C1 | C4 | 101.7° | 108.1° |
| C5 | C1 | C3 | 107.5° | 108.1° |
| C1 | C5 | C11 | 117.1° | 109.4° |
| C1 | C5 | H51 | 109.4° | 109.5° |
| C1 | C5 | H52 | 109.5° | 109.5° |
| C4 | C1 | C3 | 109.7° | 116.1° |
| C1 | C4 | O10 | 121.0° | 121.0° |
| C1 | C4 | N9 | 122.1° | 117.8° |
| C1 | C3 | N7 | 122.0° | 117.5° |
| C1 | C3 | O8 | 119.9° | 121.3° |
| C11 | C5 | H51 | 109.5° | 109.5° |
| C11 | C5 | H52 | 109.4° | 109.4° |
| C5 | C11 | O15 | 113.3° | 109.5° |
| C5 | C11 | H111 | 110.8° | 109.5° |
| C5 | C11 | H112 | 110.8° | 109.5° |
| H51 | C5 | H52 | 100.7° | 109.5° |
| O15 | C11 | H111 | 110.8° | 109.5° |
| O15 | C11 | H112 | 110.8° | 109.4° |
| C11 | O15 | C19 | 114.5° | 106.9° |
| H111 | C11 | H112 | 99.5° | 109.5° |
| O15 | C19 | C21 | 113.2° | 109.5° |
| O15 | C19 | H191 | 110.9° | 109.5° |
| O15 | C19 | H192 | 110.8° | 109.4° |
| C21 | C19 | H191 | 110.8° | 109.5° |
| C21 | C19 | H192 | 110.8° | 109.5° |
| C19 | C21 | H211 | 110.8° | 109.5° |
| C19 | C21 | H212 | 113.2° | 109.4° |
| C19 | C21 | H213 | 110.8° | 109.4° |
| H191 | C19 | H192 | 99.5° | 109.4° |
| H211 | C21 | H212 | 110.8° | 109.4° |
| H211 | C21 | H213 | 99.5° | 109.5° |
| H212 | C21 | H213 | 110.8° | 109.5° |
| O10 | C4 | N9 | 116.8° | 121.2° |
| C4 | N9 | C14 | 120.5° | 121.8° |
| C4 | N9 | HN9 | 120.8° | 119.1° |
| C14 | N9 | HN9 | 118.7° | 119.1° |
| N9 | C14 | O18 | 118.2° | 117.6° |
| N9 | C14 | N7 | 122.8° | 124.8° |
| O18 | C14 | N7 | 118.9° | 117.6° |
| C14 | N7 | C3 | 122.8° | 122.0° |
| C14 | N7 | HN7 | 118.3° | 119.0° |
| C3 | N7 | HN7 | 118.8° | 119.0° |
| N7 | C3 | O8 | 118.1° | 121.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F29 | C28 | C26 | C27 | 179.8° | 180.0° |
| F29 | C28 | C26 | C24 | 179.0° | 180.0° |
| F29 | C28 | C26 | H26 | 1.0° | 0.0° |
| F29 | C28 | C27 | C25 | 179.6° | 179.8° |
| F29 | C28 | C27 | H27 | 0.4° | 0.0° |
| C28 | C26 | C24 | H26 | 180.0° | 179.9° |
| C28 | C26 | C24 | C23 | 0.9° | 0.0° |
| C28 | C26 | C24 | H24 | 179.1° | 179.9° |
| C26 | C28 | C27 | C25 | 0.3° | 0.2° |
| C26 | C28 | C27 | H27 | 179.7° | 180.0° |
| C27 | C28 | C26 | C24 | 0.8° | 0.1° |
| C27 | C28 | C26 | H26 | 179.2° | 180.0° |
| C28 | C27 | C25 | H27 | 180.0° | 179.8° |
| C28 | C27 | C25 | C23 | 0.2° | 0.5° |
| C28 | C27 | C25 | H25 | 179.8° | 180.0° |
| C26 | C24 | C23 | H24 | 180.0° | 180.0° |
| C26 | C24 | C23 | C25 | 0.5° | 0.3° |
| C26 | C24 | C23 | O22 | 179.4° | 180.0° |
| H26 | C26 | C24 | C23 | 179.1° | 180.0° |
| H26 | C26 | C24 | H24 | 0.9° | 0.0° |
| C24 | C23 | C25 | C27 | 0.1° | 0.5° |
| C24 | C23 | C25 | O22 | 179.9° | 179.7° |
| C24 | C23 | C25 | H25 | 179.9° | 180.0° |
| C24 | C23 | O22 | C20 | 119.8° | 4.5° |
| H24 | C24 | C23 | C25 | 179.5° | 179.8° |
| H24 | C24 | C23 | O22 | 0.6° | 0.1° |
| C27 | C25 | C23 | H25 | 180.0° | 179.5° |
| C27 | C25 | C23 | O22 | 180.0° | 179.8° |
| H27 | C27 | C25 | C23 | 179.8° | 179.7° |
| H27 | C27 | C25 | H25 | 0.2° | 0.2° |
| C25 | C23 | O22 | C20 | 60.1° | 175.8° |
| H25 | C25 | C23 | O22 | 0.0° | 0.3° |
| C23 | O22 | C20 | C16 | 15.1° | 87.7° |
| C23 | O22 | C20 | C17 | 164.4° | 92.3° |
| O22 | C20 | C16 | C17 | 179.5° | 180.0° |
| O22 | C20 | C16 | C12 | 179.8° | 179.9° |
| O22 | C20 | C16 | H16 | 0.2° | 0.0° |
| O22 | C20 | C17 | C13 | 179.7° | 179.7° |
| O22 | C20 | C17 | H17 | 0.3° | 0.0° |
| C20 | C16 | C12 | H16 | 180.0° | 180.0° |
| C20 | C16 | C12 | C6 | 0.1° | 0.0° |
| C20 | C16 | C12 | H12 | 179.9° | 180.0° |
| C16 | C20 | C17 | C13 | 0.8° | 0.3° |
| C16 | C20 | C17 | H17 | 179.2° | 179.9° |
| C17 | C20 | C16 | C12 | 0.3° | 0.0° |
| C17 | C20 | C16 | H16 | 179.7° | 180.0° |
| C20 | C17 | C13 | H17 | 180.0° | 179.7° |
| C20 | C17 | C13 | C6 | 1.1° | 0.5° |
| C20 | C17 | C13 | H13 | 178.9° | 180.0° |
| C16 | C12 | C6 | H12 | 180.0° | 180.0° |
| C16 | C12 | C6 | C13 | 0.3° | 0.3° |
| C16 | C12 | C6 | O2 | 177.7° | 179.9° |
| H16 | C16 | C12 | C6 | 179.9° | 180.0° |
| H16 | C16 | C12 | H12 | 0.1° | 0.0° |
| C12 | C6 | C13 | C17 | 0.8° | 0.5° |
| C12 | C6 | C13 | O2 | 178.0° | 179.8° |
| C12 | C6 | C13 | H13 | 179.2° | 180.0° |
| C12 | C6 | O2 | C1 | 130.4° | 90.1° |
| H12 | C12 | C6 | C13 | 179.7° | 179.8° |
| H12 | C12 | C6 | O2 | 2.3° | 0.0° |
| C17 | C13 | C6 | H13 | 180.0° | 179.5° |
| C17 | C13 | C6 | O2 | 177.2° | 179.7° |
| H17 | C17 | C13 | C6 | 178.9° | 179.8° |
| H17 | C17 | C13 | H13 | 1.1° | 0.3° |
| C13 | C6 | O2 | C1 | 47.5° | 89.7° |
| H13 | C13 | C6 | O2 | 2.8° | 0.2° |
| C6 | O2 | C1 | C5 | 163.7° | 179.5° |
| C6 | O2 | C1 | C4 | 43.5° | 62.8° |
| C6 | O2 | C1 | C3 | 76.3° | 63.7° |
| O2 | C1 | C5 | C4 | 126.3° | 116.7° |
| O2 | C1 | C5 | C3 | 118.5° | 116.8° |
| O2 | C1 | C4 | C3 | 116.8° | 121.7° |
| O2 | C1 | C5 | C11 | 24.4° | 57.3° |
| O2 | C1 | C5 | H51 | 100.9° | 177.3° |
| O2 | C1 | C5 | H52 | 149.6° | 62.7° |
| O2 | C1 | C4 | O10 | 65.0° | 58.3° |
| O2 | C1 | C4 | N9 | 116.6° | 121.5° |
| O2 | C1 | C3 | N7 | 122.0° | 121.6° |
| O2 | C1 | C3 | O8 | 57.8° | 58.5° |
| C5 | C1 | C4 | C3 | 113.6° | 121.6° |
| C1 | C5 | C11 | H51 | 125.3° | 120.0° |
| C1 | C5 | C11 | H52 | 125.2° | 120.0° |
| C1 | C5 | H51 | H52 | 115.2° | 120.1° |
| C1 | C5 | C11 | O15 | 150.9° | 174.6° |
| C1 | C5 | C11 | H111 | 83.8° | 54.6° |
| C1 | C5 | C11 | H112 | 25.7° | 65.4° |
| C5 | C1 | C4 | O10 | 64.6° | 58.3° |
| C5 | C1 | C4 | N9 | 113.8° | 121.9° |
| C5 | C1 | C3 | N7 | 110.4° | 121.7° |
| C5 | C1 | C3 | O8 | 69.8° | 58.2° |
| C4 | C1 | C5 | C11 | 150.7° | 174.0° |
| C4 | C1 | C5 | H51 | 25.4° | 66.0° |
| C4 | C1 | C5 | H52 | 84.1° | 54.1° |
| C1 | C4 | O10 | N9 | 178.5° | 179.8° |
| C1 | C4 | N9 | C14 | 1.3° | 0.2° |
| C1 | C4 | N9 | HN9 | 178.7° | 179.9° |
| C4 | C1 | C3 | N7 | 0.6° | 0.1° |
| C4 | C1 | C3 | O8 | 179.6° | 179.8° |
| C3 | C1 | C5 | C11 | 94.1° | 59.5° |
| C3 | C1 | C5 | H51 | 140.6° | 60.4° |
| C3 | C1 | C5 | H52 | 31.2° | 179.5° |
| C3 | C1 | C4 | O10 | 178.2° | 180.0° |
| C3 | C1 | C4 | N9 | 0.2° | 0.2° |
| C1 | C3 | N7 | C14 | 2.2° | 0.0° |
| C1 | C3 | N7 | O8 | 179.8° | 179.9° |
| C1 | C3 | N7 | HN7 | 177.8° | 180.0° |
| C11 | C5 | H51 | H52 | 115.2° | 120.0° |
| C5 | C11 | O15 | H111 | 125.3° | 120.0° |
| C5 | C11 | O15 | H112 | 125.2° | 120.0° |
| C5 | C11 | H111 | H112 | 116.7° | 120.0° |
| C5 | C11 | O15 | C19 | 132.0° | 180.0° |
| H51 | C5 | C11 | O15 | 25.7° | 65.4° |
| H51 | C5 | C11 | H111 | 150.9° | 174.6° |
| H51 | C5 | C11 | H112 | 99.6° | 54.6° |
| H52 | C5 | C11 | O15 | 83.8° | 54.6° |
| H52 | C5 | C11 | H111 | 41.4° | 65.4° |
| H52 | C5 | C11 | H112 | 150.9° | 174.6° |
| O15 | C11 | H111 | H112 | 116.7° | 119.9° |
| C11 | O15 | C19 | C21 | 151.6° | 180.0° |
| C11 | O15 | C19 | H191 | 83.2° | 59.9° |
| C11 | O15 | C19 | H192 | 26.3° | 60.0° |
| H111 | C11 | O15 | C19 | 102.8° | 59.9° |
| H112 | C11 | O15 | C19 | 6.7° | 60.0° |
| O15 | C19 | C21 | H191 | 125.3° | 120.1° |
| O15 | C19 | C21 | H192 | 125.2° | 120.0° |
| O15 | C19 | H191 | H192 | 116.7° | 119.9° |
| O15 | C19 | C21 | H211 | 54.7° | 180.0° |
| O15 | C19 | C21 | H212 | 180.0° | 60.1° |
| O15 | C19 | C21 | H213 | 54.8° | 60.0° |
| C21 | C19 | H191 | H192 | 116.7° | 120.0° |
| C19 | C21 | H211 | H212 | 126.6° | 119.9° |
| C19 | C21 | H211 | H213 | 116.7° | 120.0° |
| C19 | C21 | H212 | H213 | 125.3° | 120.0° |
| H191 | C19 | C21 | H211 | 180.0° | 59.9° |
| H191 | C19 | C21 | H212 | 54.7° | 60.0° |
| H191 | C19 | C21 | H213 | 70.5° | 180.0° |
| H192 | C19 | C21 | H211 | 70.5° | 60.0° |
| H192 | C19 | C21 | H212 | 54.7° | 180.0° |
| H192 | C19 | C21 | H213 | 180.0° | 60.0° |
| H211 | C21 | H212 | H213 | 109.5° | 120.1° |
| O10 | C4 | N9 | C14 | 177.2° | 180.0° |
| O10 | C4 | N9 | HN9 | 2.8° | 0.1° |
| C4 | N9 | C14 | HN9 | 180.0° | 179.9° |
| C4 | N9 | C14 | O18 | 179.5° | 179.8° |
| C4 | N9 | C14 | N7 | 2.9° | 0.1° |
| N9 | C14 | O18 | N7 | 176.7° | 179.9° |
| N9 | C14 | N7 | C3 | 3.4° | 0.1° |
| N9 | C14 | N7 | HN7 | 176.6° | 180.0° |
| HN9 | N9 | C14 | O18 | 0.6° | 0.1° |
| HN9 | N9 | C14 | N7 | 177.1° | 180.0° |
| O18 | C14 | N7 | C3 | 180.0° | 180.0° |
| O18 | C14 | N7 | HN7 | 0.1° | 0.1° |
| C14 | N7 | C3 | HN7 | 180.0° | 180.0° |
| C14 | N7 | C3 | O8 | 178.0° | 179.9° |
| HN7 | N7 | C3 | O8 | 2.0° | 0.1° |
