1MB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C3 | sing | 1.35Å | 1.33Å | |
| F29 | C27 | sing | 1.40Å | 1.37Å | |
| F19 | C27 | sing | 1.40Å | 1.37Å | |
| F30 | C27 | sing | 1.40Å | 1.37Å | |
| C27 | C26 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| O20 | C14 | sing | 1.36Å | 1.36Å | |
| O20 | C21 | sing | 1.36Å | 1.39Å | |
| C1 | F31 | sing | 1.35Å | 1.33Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C12 | C17 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | doub | 1.41Å | 1.45Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.24Å | |
| C16 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | N8 | sing | 1.35Å | 1.39Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.45Å | |
| N22 | C23 | sing | 1.32Å | 1.38Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.31Å | |
| N10 | C7 | sing | 1.46Å | 1.51Å | |
| N10 | C9 | sing | 1.34Å | 1.39Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C3 | C2 | 119.1° | 120.0° |
| F28 | C3 | C4 | 119.7° | 120.0° |
| F29 | C27 | F19 | 104.4° | 109.5° |
| F29 | C27 | F30 | 105.4° | 109.5° |
| F29 | C27 | C26 | 114.2° | 109.4° |
| F19 | C27 | F30 | 105.1° | 109.5° |
| F19 | C27 | C26 | 113.4° | 109.5° |
| F30 | C27 | C26 | 113.4° | 109.5° |
| C27 | C26 | C25 | 123.6° | 120.4° |
| C27 | C26 | C21 | 120.1° | 120.5° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C3 | C2 | C1 | 119.2° | 119.9° |
| C3 | C2 | H1 | 120.4° | 120.1° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C3 | C4 | H2 | 120.5° | 120.0° |
| C2 | C1 | F31 | 117.9° | 120.0° |
| C2 | C1 | C6 | 121.6° | 120.0° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.1° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| C4 | C5 | H3 | 119.1° | 119.9° |
| C25 | C26 | C21 | 116.3° | 119.1° |
| C26 | C25 | C24 | 120.8° | 118.5° |
| C26 | C25 | H12 | 119.6° | 120.8° |
| C26 | C21 | O20 | 116.7° | 119.7° |
| C26 | C21 | N22 | 123.9° | 120.6° |
| C14 | O20 | C21 | 121.2° | 118.0° |
| O20 | C14 | C13 | 117.9° | 119.8° |
| O20 | C14 | C15 | 121.4° | 119.8° |
| O20 | C21 | N22 | 119.4° | 119.7° |
| F31 | C1 | C6 | 120.6° | 120.0° |
| C1 | C6 | C5 | 117.3° | 120.0° |
| C1 | C6 | C7 | 122.6° | 120.0° |
| C25 | C24 | C23 | 118.1° | 119.3° |
| C25 | C24 | H11 | 120.9° | 120.4° |
| C24 | C25 | H12 | 119.6° | 120.7° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H3 | 119.1° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.4° |
| C14 | C13 | C12 | 119.3° | 119.4° |
| C14 | C13 | H7 | 120.4° | 120.3° |
| C14 | C15 | C16 | 119.7° | 120.7° |
| C14 | C15 | H8 | 120.2° | 119.7° |
| C21 | N22 | C23 | 118.1° | 121.6° |
| C13 | C12 | C17 | 120.2° | 122.0° |
| C13 | C12 | C11 | 122.0° | 120.1° |
| C12 | C13 | H7 | 120.3° | 120.3° |
| C15 | C16 | C11 | 122.2° | 119.7° |
| C16 | C15 | H8 | 120.1° | 119.6° |
| C15 | C16 | H9 | 118.9° | 120.2° |
| C6 | C7 | N10 | 114.6° | 109.5° |
| C6 | C7 | H4 | 108.2° | 109.4° |
| C6 | C7 | H5 | 108.2° | 109.4° |
| C17 | C12 | C11 | 117.8° | 117.9° |
| C12 | C17 | O18 | 119.7° | 121.0° |
| C12 | C17 | N8 | 119.9° | 118.0° |
| C12 | C11 | C16 | 116.1° | 119.8° |
| C12 | C11 | N10 | 118.8° | 118.3° |
| O18 | C17 | N8 | 120.5° | 121.0° |
| C16 | C11 | N10 | 125.2° | 121.9° |
| C11 | C16 | H9 | 118.9° | 120.1° |
| C17 | N8 | C9 | 118.2° | 121.8° |
| C24 | C23 | N22 | 122.9° | 120.8° |
| C24 | C23 | H10 | 118.6° | 119.7° |
| C23 | C24 | H11 | 121.0° | 120.3° |
| C11 | N10 | C7 | 122.0° | 119.8° |
| C11 | N10 | C9 | 116.6° | 120.5° |
| N22 | C23 | H10 | 118.5° | 119.5° |
| N8 | C9 | N10 | 128.7° | 123.4° |
| N8 | C9 | H6 | 115.7° | 118.3° |
| C7 | N10 | C9 | 119.0° | 119.7° |
| N10 | C7 | H4 | 108.2° | 109.5° |
| N10 | C7 | H5 | 108.2° | 109.5° |
| N10 | C9 | H6 | 115.6° | 118.3° |
| H4 | C7 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C3 | C2 | C4 | 179.5° | 179.9° |
| F28 | C3 | C2 | C1 | 180.0° | 180.0° |
| F28 | C3 | C4 | C5 | 179.7° | 179.9° |
| F28 | C3 | C2 | H1 | 0.0° | 0.1° |
| F28 | C3 | C4 | H2 | 0.3° | 0.0° |
| F29 | C27 | F19 | F30 | 110.6° | 120.0° |
| F29 | C27 | F19 | C26 | 124.9° | 120.0° |
| F29 | C27 | F30 | C26 | 125.6° | 119.9° |
| F29 | C27 | C26 | C25 | 3.8° | 120.0° |
| F29 | C27 | C26 | C21 | 176.1° | 59.4° |
| F19 | C27 | F30 | C26 | 124.5° | 120.0° |
| F19 | C27 | C26 | C25 | 123.3° | 0.0° |
| F19 | C27 | C26 | C21 | 56.6° | 179.4° |
| F30 | C27 | C26 | C25 | 116.9° | 120.0° |
| F30 | C27 | C26 | C21 | 63.2° | 60.6° |
| C27 | C26 | C25 | C21 | 179.9° | 179.4° |
| C27 | C26 | C21 | O20 | 0.3° | 0.3° |
| C27 | C26 | C25 | C24 | 179.9° | 180.0° |
| C27 | C26 | C21 | N22 | 180.0° | 180.0° |
| C27 | C26 | C25 | H12 | 0.1° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | F31 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.2° |
| C2 | C3 | C4 | H2 | 179.7° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C2 | C1 | F31 | C6 | 179.4° | 179.8° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C2 | C1 | C6 | C7 | 179.9° | 179.8° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.7° | 179.8° |
| C25 | C26 | C21 | O20 | 179.6° | 179.7° |
| C26 | C25 | C24 | H12 | 180.0° | 179.8° |
| C25 | C26 | C21 | N22 | 0.1° | 0.6° |
| C26 | C25 | C24 | C23 | 0.1° | 0.2° |
| C26 | C25 | C24 | H11 | 179.9° | 179.7° |
| C26 | C21 | O20 | C14 | 133.2° | 175.8° |
| C26 | C21 | O20 | N22 | 179.7° | 179.7° |
| C21 | C26 | C25 | C24 | 0.0° | 0.6° |
| C26 | C21 | N22 | C23 | 0.0° | 0.3° |
| C21 | C26 | C25 | H12 | 180.0° | 179.7° |
| O20 | C14 | C13 | C15 | 179.1° | 180.0° |
| C14 | O20 | C21 | N22 | 47.2° | 3.9° |
| O20 | C14 | C13 | C12 | 179.2° | 180.0° |
| O20 | C14 | C15 | C16 | 179.2° | 180.0° |
| O20 | C14 | C13 | H7 | 0.8° | 0.0° |
| O20 | C14 | C15 | H8 | 0.8° | 0.0° |
| C21 | O20 | C14 | C13 | 123.1° | 77.2° |
| C21 | O20 | C14 | C15 | 57.8° | 102.8° |
| O20 | C21 | N22 | C23 | 179.6° | 180.0° |
| F31 | C1 | C6 | C5 | 179.9° | 179.7° |
| F31 | C1 | C6 | C7 | 0.7° | 0.0° |
| F31 | C1 | C2 | H1 | 0.2° | 0.1° |
| C1 | C6 | C5 | C7 | 179.2° | 179.7° |
| C1 | C6 | C7 | N10 | 69.0° | 77.6° |
| C6 | C1 | C2 | H1 | 179.3° | 179.7° |
| C1 | C6 | C5 | H3 | 179.5° | 179.7° |
| C1 | C6 | C7 | H4 | 170.2° | 162.4° |
| C1 | C6 | C7 | H5 | 51.8° | 42.4° |
| C25 | C24 | C23 | H11 | 180.0° | 179.9° |
| C25 | C24 | C23 | N22 | 0.1° | 0.1° |
| C25 | C24 | C23 | H10 | 179.9° | 179.9° |
| C5 | C6 | C7 | N10 | 110.2° | 102.0° |
| C6 | C5 | C4 | H2 | 179.7° | 179.8° |
| C5 | C6 | C7 | H4 | 10.6° | 18.0° |
| C5 | C6 | C7 | H5 | 129.1° | 137.9° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C17 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.4° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | H9 | 179.6° | 180.0° |
| C21 | N22 | C23 | C24 | 0.0° | 0.0° |
| C21 | N22 | C23 | H10 | 180.0° | 180.0° |
| C13 | C12 | C17 | C11 | 179.6° | 180.0° |
| C13 | C12 | C17 | O18 | 0.3° | 0.1° |
| C13 | C12 | C11 | C16 | 0.6° | 0.0° |
| C13 | C12 | C17 | N8 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.3° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.0° |
| C15 | C16 | C11 | H9 | 180.0° | 179.9° |
| C15 | C16 | C11 | N10 | 179.2° | 179.9° |
| C6 | C7 | N10 | C11 | 62.0° | 88.3° |
| C6 | C7 | N10 | H4 | 120.7° | 120.0° |
| C6 | C7 | N10 | H5 | 120.8° | 120.0° |
| C6 | C7 | N10 | C9 | 100.1° | 91.6° |
| C7 | C6 | C5 | H3 | 0.3° | 0.1° |
| C6 | C7 | H4 | H5 | 117.7° | 119.9° |
| C12 | C17 | O18 | N8 | 179.7° | 179.9° |
| C17 | C12 | C11 | C16 | 179.8° | 180.0° |
| C17 | C12 | C11 | N10 | 0.3° | 0.0° |
| C12 | C17 | N8 | C9 | 0.4° | 0.0° |
| C17 | C12 | C13 | H7 | 0.1° | 0.0° |
| C11 | C12 | C17 | O18 | 179.9° | 180.0° |
| C12 | C11 | C16 | N10 | 179.9° | 180.0° |
| C11 | C12 | C17 | N8 | 0.5° | 0.0° |
| C12 | C11 | N10 | C7 | 161.5° | 180.0° |
| C12 | C11 | N10 | C9 | 1.0° | 0.0° |
| C11 | C12 | C13 | H7 | 179.7° | 180.0° |
| C12 | C11 | C16 | H9 | 179.3° | 180.0° |
| O18 | C17 | N8 | C9 | 179.9° | 180.0° |
| C16 | C11 | N10 | C7 | 18.4° | 0.0° |
| C16 | C11 | N10 | C9 | 179.1° | 180.0° |
| C11 | C16 | C15 | H8 | 179.6° | 180.0° |
| C17 | N8 | C9 | N10 | 0.4° | 0.0° |
| C17 | N8 | C9 | H6 | 179.6° | 180.0° |
| C24 | C23 | N22 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | H12 | 179.9° | 180.0° |
| C11 | N10 | C9 | N8 | 1.2° | 0.0° |
| C11 | N10 | C7 | C9 | 162.1° | 180.0° |
| C11 | N10 | C7 | H4 | 58.7° | 31.6° |
| C11 | N10 | C7 | H5 | 177.2° | 151.7° |
| C11 | N10 | C9 | H6 | 178.8° | 180.0° |
| N10 | C11 | C16 | H9 | 0.8° | 0.0° |
| N22 | C23 | C24 | H11 | 179.9° | 180.0° |
| N8 | C9 | N10 | C7 | 161.9° | 180.0° |
| N8 | C9 | N10 | H6 | 180.0° | 180.0° |
| N10 | C7 | H4 | H5 | 117.7° | 120.0° |
| C7 | N10 | C9 | H6 | 18.1° | 0.0° |
| C9 | N10 | C7 | H4 | 139.2° | 148.4° |
| C9 | N10 | C7 | H5 | 20.7° | 28.4° |
| H2 | C4 | C5 | H3 | 0.3° | 0.0° |
| H8 | C15 | C16 | H9 | 0.4° | 0.1° |
| H10 | C23 | C24 | H11 | 0.1° | 0.0° |
| H11 | C24 | C25 | H12 | 0.1° | 0.1° |
