3KB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C9 | sing | 1.40Å | 1.37Å | |
| F12 | C9 | sing | 1.40Å | 1.37Å | |
| C9 | F11 | sing | 1.40Å | 1.37Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C13 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.40Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C4 | N5 | sing | 1.35Å | 1.37Å | |
| C4 | C3 | doub | 1.36Å | 1.34Å | |
| N5 | N16 | sing | 1.28Å | 1.37Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C3 | C29 | sing | 1.42Å | 1.46Å | |
| N16 | C17 | doub | 1.32Å | 1.29Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C29 | sing | 1.47Å | 1.50Å | |
| C17 | C18 | sing | 1.48Å | 1.42Å | |
| C29 | O30 | doub | 1.22Å | 1.22Å | |
| C24 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | N22 | sing | 1.40Å | 1.39Å | |
| C18 | N22 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| N21 | C20 | doub | 1.31Å | 1.34Å | Aromatic |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C27 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C9 | F12 | 106.6° | 109.5° |
| F10 | C9 | F11 | 106.9° | 109.5° |
| F10 | C9 | C8 | 114.0° | 109.5° |
| F12 | C9 | F11 | 106.8° | 109.4° |
| F12 | C9 | C8 | 110.3° | 109.4° |
| F11 | C9 | C8 | 111.9° | 109.5° |
| C9 | C8 | C13 | 122.1° | 119.9° |
| C9 | C8 | C7 | 117.5° | 120.0° |
| C8 | C13 | C14 | 119.8° | 120.1° |
| C13 | C8 | C7 | 120.4° | 120.1° |
| C8 | C13 | H5 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C13 | C14 | H4 | 120.4° | 119.9° |
| C14 | C13 | H5 | 120.1° | 119.9° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | H10 | 119.9° | 120.1° |
| C14 | C15 | C6 | 121.1° | 119.9° |
| C15 | C14 | H4 | 120.4° | 120.0° |
| C14 | C15 | H8 | 119.5° | 120.0° |
| C7 | C6 | C15 | 119.2° | 119.9° |
| C7 | C6 | N5 | 120.7° | 120.0° |
| C6 | C7 | H10 | 119.9° | 120.0° |
| C15 | C6 | N5 | 120.1° | 120.1° |
| C6 | C15 | H8 | 119.4° | 120.0° |
| C6 | N5 | C4 | 122.8° | 118.4° |
| C6 | N5 | N16 | 113.7° | 118.3° |
| C1 | O2 | C3 | 111.2° | 117.0° |
| O2 | C1 | H13 | 109.5° | 109.5° |
| O2 | C1 | H14 | 109.4° | 109.5° |
| O2 | C1 | H15 | 109.5° | 109.5° |
| N5 | C4 | C3 | 124.7° | 120.7° |
| C4 | N5 | N16 | 123.4° | 123.3° |
| N5 | C4 | H12 | 117.6° | 119.6° |
| C4 | C3 | O2 | 130.5° | 121.1° |
| C4 | C3 | C29 | 114.1° | 117.8° |
| C3 | C4 | H12 | 117.6° | 119.6° |
| N5 | N16 | C17 | 117.1° | 122.2° |
| C27 | C26 | C25 | 120.5° | 120.1° |
| C26 | C27 | C28 | 120.2° | 120.1° |
| C27 | C26 | H1 | 119.7° | 119.9° |
| C26 | C27 | H3 | 119.9° | 119.9° |
| C26 | C25 | C24 | 119.6° | 120.1° |
| C25 | C26 | H1 | 119.8° | 119.9° |
| C26 | C25 | H2 | 120.2° | 120.0° |
| O2 | C3 | C29 | 115.4° | 121.1° |
| C3 | C29 | C17 | 118.2° | 117.2° |
| C3 | C29 | O30 | 120.9° | 121.5° |
| N16 | C17 | C29 | 122.5° | 118.8° |
| N16 | C17 | C18 | 119.0° | 120.6° |
| C27 | C28 | C23 | 118.5° | 119.9° |
| C28 | C27 | H3 | 119.9° | 120.0° |
| C27 | C28 | H7 | 120.7° | 120.0° |
| C25 | C24 | C23 | 119.2° | 119.9° |
| C24 | C25 | H2 | 120.2° | 120.0° |
| C25 | C24 | H6 | 120.4° | 120.0° |
| C28 | C23 | C24 | 122.0° | 119.9° |
| C28 | C23 | N22 | 118.7° | 120.1° |
| C23 | C28 | H7 | 120.8° | 120.1° |
| C29 | C17 | C18 | 118.5° | 120.6° |
| C17 | C29 | O30 | 120.9° | 121.4° |
| C17 | C18 | N22 | 124.3° | 126.5° |
| C17 | C18 | C19 | 130.6° | 126.5° |
| C24 | C23 | N22 | 119.3° | 120.0° |
| C23 | C24 | H6 | 120.4° | 120.1° |
| C23 | N22 | C18 | 127.1° | 126.1° |
| C23 | N22 | N21 | 118.4° | 126.1° |
| N22 | C18 | C19 | 105.1° | 107.1° |
| C18 | N22 | N21 | 114.2° | 107.7° |
| C18 | C19 | C20 | 105.0° | 107.7° |
| C18 | C19 | H9 | 127.5° | 126.1° |
| N22 | N21 | C20 | 103.0° | 108.8° |
| C19 | C20 | N21 | 112.6° | 108.7° |
| C20 | C19 | H9 | 127.5° | 126.2° |
| C19 | C20 | H11 | 123.7° | 125.7° |
| N21 | C20 | H11 | 123.7° | 125.6° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C9 | F12 | F11 | 114.0° | 120.0° |
| F10 | C9 | F12 | C8 | 124.2° | 120.0° |
| F10 | C9 | F11 | C8 | 125.5° | 120.0° |
| F10 | C9 | C8 | C13 | 3.0° | 120.0° |
| F10 | C9 | C8 | C7 | 177.1° | 59.9° |
| F12 | C9 | F11 | C8 | 120.8° | 120.0° |
| F12 | C9 | C8 | C13 | 116.8° | 120.0° |
| F12 | C9 | C8 | C7 | 63.1° | 60.1° |
| F11 | C9 | C8 | C13 | 124.5° | 0.0° |
| F11 | C9 | C8 | C7 | 55.6° | 180.0° |
| C9 | C8 | C13 | C7 | 179.9° | 179.9° |
| C9 | C8 | C13 | C14 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.7° | 179.7° |
| C9 | C8 | C13 | H5 | 0.0° | 0.0° |
| C9 | C8 | C7 | H10 | 0.3° | 0.2° |
| C8 | C13 | C14 | H5 | 180.0° | 180.0° |
| C8 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C8 | C7 | C6 | 0.2° | 0.2° |
| C8 | C13 | C14 | H4 | 179.6° | 179.7° |
| C13 | C8 | C7 | H10 | 179.8° | 179.7° |
| C14 | C13 | C8 | C7 | 0.2° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 179.8° |
| C13 | C14 | C15 | C6 | 0.3° | 0.2° |
| C13 | C14 | C15 | H8 | 179.8° | 179.8° |
| C8 | C7 | C6 | H10 | 180.0° | 179.5° |
| C8 | C7 | C6 | C15 | 0.3° | 0.5° |
| C8 | C7 | C6 | N5 | 179.9° | 180.0° |
| C7 | C8 | C13 | H5 | 179.8° | 179.9° |
| C14 | C15 | C6 | C7 | 0.1° | 0.5° |
| C14 | C15 | C6 | H8 | 180.0° | 180.0° |
| C14 | C15 | C6 | N5 | 179.9° | 180.0° |
| C15 | C14 | C13 | H5 | 179.6° | 180.0° |
| C7 | C6 | C15 | N5 | 179.8° | 179.5° |
| C7 | C6 | N5 | C4 | 42.0° | 6.7° |
| C7 | C6 | N5 | N16 | 139.0° | 173.3° |
| C7 | C6 | C15 | H8 | 179.9° | 179.5° |
| C15 | C6 | N5 | C4 | 138.3° | 172.9° |
| C15 | C6 | N5 | N16 | 40.8° | 7.1° |
| C6 | C15 | C14 | H4 | 179.7° | 180.0° |
| C15 | C6 | C7 | H10 | 179.7° | 180.0° |
| C6 | N5 | C4 | N16 | 178.9° | 180.0° |
| C6 | N5 | C4 | C3 | 179.4° | 180.0° |
| C6 | N5 | N16 | C17 | 179.1° | 180.0° |
| N5 | C6 | C15 | H8 | 0.1° | 0.0° |
| N5 | C6 | C7 | H10 | 0.1° | 0.5° |
| C6 | N5 | C4 | H12 | 0.6° | 0.3° |
| C1 | O2 | C3 | C4 | 13.1° | 0.1° |
| C1 | O2 | C3 | C29 | 167.3° | 180.0° |
| O2 | C1 | H13 | H14 | 120.0° | 120.0° |
| O2 | C1 | H13 | H15 | 120.0° | 120.1° |
| O2 | C1 | H14 | H15 | 120.0° | 120.0° |
| N5 | C4 | C3 | H12 | 180.0° | 179.7° |
| N5 | C4 | C3 | O2 | 179.9° | 180.0° |
| N5 | C4 | C3 | C29 | 0.3° | 0.1° |
| C4 | N5 | N16 | C17 | 0.1° | 0.0° |
| C3 | C4 | N5 | N16 | 0.5° | 0.0° |
| C4 | C3 | O2 | C29 | 179.6° | 179.9° |
| C4 | C3 | C29 | C17 | 0.1° | 0.1° |
| C4 | C3 | C29 | O30 | 180.0° | 179.9° |
| N5 | N16 | C17 | C29 | 0.4° | 0.0° |
| N5 | N16 | C17 | C18 | 179.4° | 180.0° |
| N16 | N5 | C4 | H12 | 179.6° | 179.7° |
| C27 | C26 | C25 | H1 | 180.0° | 179.8° |
| C26 | C27 | C28 | H3 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.5° | 0.0° |
| C26 | C27 | C28 | C23 | 0.2° | 0.0° |
| C27 | C26 | C25 | H2 | 179.5° | 180.0° |
| C26 | C27 | C28 | H7 | 179.8° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C26 | C25 | C24 | H2 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.5° | 0.0° |
| C25 | C26 | C27 | H3 | 179.9° | 180.0° |
| C26 | C25 | C24 | H6 | 179.5° | 180.0° |
| O2 | C3 | C29 | C17 | 179.6° | 180.0° |
| O2 | C3 | C29 | O30 | 0.4° | 0.0° |
| O2 | C3 | C4 | H12 | 0.1° | 0.3° |
| C3 | O2 | C1 | H13 | 180.0° | 59.9° |
| C3 | O2 | C1 | H14 | 60.0° | 60.0° |
| C3 | O2 | C1 | H15 | 60.0° | 180.0° |
| C3 | C29 | C17 | N16 | 0.5° | 0.0° |
| C3 | C29 | C17 | O30 | 179.9° | 180.0° |
| C3 | C29 | C17 | C18 | 179.3° | 180.0° |
| C29 | C3 | C4 | H12 | 179.7° | 179.7° |
| N16 | C17 | C29 | C18 | 179.8° | 180.0° |
| N16 | C17 | C29 | O30 | 179.6° | 180.0° |
| N16 | C17 | C18 | N22 | 29.2° | 40.3° |
| N16 | C17 | C18 | C19 | 149.3° | 139.9° |
| C27 | C28 | C23 | H7 | 180.0° | 180.0° |
| C27 | C28 | C23 | C24 | 0.2° | 0.0° |
| C27 | C28 | C23 | N22 | 178.6° | 180.0° |
| C28 | C27 | C26 | H1 | 179.9° | 179.7° |
| C25 | C24 | C23 | C28 | 0.2° | 0.0° |
| C25 | C24 | C23 | H6 | 180.0° | 179.9° |
| C25 | C24 | C23 | N22 | 178.9° | 180.0° |
| C24 | C25 | C26 | H1 | 179.5° | 179.7° |
| C28 | C23 | C24 | N22 | 178.8° | 180.0° |
| C28 | C23 | N22 | C18 | 109.4° | 42.1° |
| C28 | C23 | N22 | N21 | 76.7° | 138.1° |
| C23 | C28 | C27 | H3 | 179.8° | 180.0° |
| C28 | C23 | C24 | H6 | 179.9° | 179.9° |
| C29 | C17 | C18 | N22 | 150.7° | 139.6° |
| C29 | C17 | C18 | C19 | 30.9° | 40.1° |
| C18 | C17 | C29 | O30 | 0.6° | 0.0° |
| C17 | C18 | N22 | C23 | 7.3° | 0.2° |
| C17 | C18 | N22 | C19 | 178.8° | 179.8° |
| C17 | C18 | N22 | N21 | 178.6° | 180.0° |
| C17 | C18 | C19 | C20 | 178.6° | 179.8° |
| C17 | C18 | C19 | H9 | 1.4° | 0.1° |
| C24 | C23 | N22 | C18 | 71.8° | 137.9° |
| C24 | C23 | N22 | N21 | 102.1° | 41.9° |
| C23 | C24 | C25 | H2 | 179.5° | 180.0° |
| C24 | C23 | C28 | H7 | 179.8° | 180.0° |
| C23 | N22 | C18 | N21 | 174.1° | 179.8° |
| C23 | N22 | C18 | C19 | 173.9° | 180.0° |
| C23 | N22 | N21 | C20 | 174.5° | 179.8° |
| N22 | C23 | C24 | H6 | 1.1° | 0.1° |
| N22 | C23 | C28 | H7 | 1.4° | 0.0° |
| N22 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | N22 | N21 | C20 | 0.2° | 0.4° |
| N22 | C18 | C19 | H9 | 179.9° | 179.7° |
| C19 | C18 | N22 | N21 | 0.1° | 0.2° |
| C18 | C19 | C20 | H9 | 180.0° | 179.7° |
| C18 | C19 | C20 | N21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H11 | 180.0° | 179.8° |
| N22 | N21 | C20 | C19 | 0.1° | 0.4° |
| N22 | N21 | C20 | H11 | 179.9° | 179.6° |
| C19 | C20 | N21 | H11 | 180.0° | 180.0° |
| N21 | C20 | C19 | H9 | 179.9° | 179.9° |
| H1 | C26 | C25 | H2 | 0.5° | 0.2° |
| H1 | C26 | C27 | H3 | 0.1° | 0.2° |
| H2 | C25 | C24 | H6 | 0.5° | 0.1° |
| H3 | C27 | C28 | H7 | 0.2° | 0.0° |
| H4 | C14 | C13 | H5 | 0.4° | 0.3° |
| H4 | C14 | C15 | H8 | 0.2° | 0.0° |
| H9 | C19 | C20 | H11 | 0.0° | 0.1° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
