7DJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| F2 | C14 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | F | sing | 1.35Å | 1.35Å | |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | F3 | sing | 1.35Å | 1.34Å | |
| C12 | N5 | sing | 1.40Å | 1.44Å | |
| N4 | C7 | sing | 1.35Å | 1.34Å | |
| N5 | C1 | sing | 1.39Å | 1.41Å | |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.46Å | 1.50Å | |
| N | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.49Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.50Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.40Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | C9 | 107.0° | 109.5° |
| O1 | C10 | H10 | 110.1° | 109.4° |
| O1 | C10 | H11 | 110.1° | 109.5° |
| C10 | O1 | H12 | 109.5° | 114.0° |
| F1 | C16 | C15 | 119.5° | 120.0° |
| F1 | C16 | C17 | 118.6° | 119.9° |
| C10 | C9 | O2 | 110.1° | 109.5° |
| C10 | C9 | C8 | 105.7° | 109.5° |
| C10 | C9 | C11 | 110.1° | 109.5° |
| C9 | C10 | H10 | 110.1° | 109.5° |
| C9 | C10 | H11 | 110.1° | 109.5° |
| C16 | C15 | C14 | 116.9° | 120.1° |
| C15 | C16 | C17 | 121.9° | 120.1° |
| C16 | C15 | H1 | 121.6° | 119.9° |
| C15 | C14 | F2 | 119.5° | 119.9° |
| C15 | C14 | C13 | 121.9° | 120.1° |
| C14 | C15 | H1 | 121.5° | 119.9° |
| C16 | C17 | F | 119.0° | 120.1° |
| C16 | C17 | C12 | 121.7° | 119.9° |
| O2 | C9 | C8 | 104.2° | 109.5° |
| O2 | C9 | C11 | 111.4° | 109.4° |
| C9 | O2 | H9 | 109.5° | 114.0° |
| C8 | C9 | C11 | 115.0° | 109.5° |
| C9 | C8 | N4 | 113.7° | 109.5° |
| C9 | C8 | H7 | 108.4° | 109.5° |
| C9 | C8 | H8 | 108.4° | 109.4° |
| C9 | C11 | H2 | 109.5° | 109.5° |
| C9 | C11 | H3 | 109.5° | 109.5° |
| C9 | C11 | H4 | 109.5° | 109.5° |
| F2 | C14 | C13 | 118.6° | 120.0° |
| C14 | C13 | C12 | 121.9° | 119.9° |
| C14 | C13 | F3 | 118.5° | 120.0° |
| F | C17 | C12 | 119.3° | 120.0° |
| C17 | C12 | C13 | 115.6° | 119.9° |
| C17 | C12 | N5 | 121.8° | 120.0° |
| C8 | N4 | C7 | 126.3° | 120.0° |
| C8 | N4 | H6 | 116.9° | 120.0° |
| N4 | C8 | H7 | 108.4° | 109.5° |
| N4 | C8 | H8 | 108.4° | 109.5° |
| C12 | C13 | F3 | 119.6° | 120.0° |
| C13 | C12 | N5 | 122.6° | 120.1° |
| C12 | N5 | C1 | 125.9° | 120.0° |
| C12 | N5 | H5 | 117.1° | 120.0° |
| N4 | C7 | O | 122.9° | 120.0° |
| N4 | C7 | C6 | 115.7° | 120.0° |
| C7 | N4 | H6 | 116.9° | 120.0° |
| N5 | C1 | N | 116.9° | 119.6° |
| N5 | C1 | C | 118.9° | 119.7° |
| C1 | N5 | H5 | 117.1° | 120.0° |
| O | C7 | C6 | 121.2° | 120.0° |
| C7 | C6 | N1 | 126.1° | 126.8° |
| C7 | C6 | C5 | 128.1° | 126.8° |
| C1 | N | N1 | 114.9° | 120.9° |
| N | C1 | C | 124.2° | 120.7° |
| N | N1 | C6 | 126.3° | 132.5° |
| N | N1 | C2 | 126.6° | 120.4° |
| C1 | C | C3 | 119.3° | 119.8° |
| C1 | C | H14 | 120.3° | 120.1° |
| N1 | C6 | C5 | 105.4° | 106.4° |
| C6 | N1 | C2 | 107.1° | 107.1° |
| C6 | C5 | N3 | 110.5° | 108.1° |
| C6 | C5 | H13 | 124.8° | 125.9° |
| N1 | C2 | C3 | 118.2° | 119.2° |
| N1 | C2 | N3 | 110.4° | 108.7° |
| C | C3 | C2 | 116.9° | 119.0° |
| C | C3 | N2 | 127.6° | 120.5° |
| C3 | C | H14 | 120.4° | 120.1° |
| C5 | N3 | C2 | 106.5° | 109.7° |
| N3 | C5 | H13 | 124.7° | 126.0° |
| C3 | C2 | N3 | 131.4° | 132.1° |
| C2 | C3 | N2 | 115.4° | 120.4° |
| C3 | N2 | C4 | 125.9° | 120.0° |
| C3 | N2 | H15 | 105.2° | 120.0° |
| C4 | N2 | H15 | 105.2° | 120.0° |
| N2 | C4 | H16 | 109.5° | 109.5° |
| N2 | C4 | H17 | 109.5° | 109.4° |
| N2 | C4 | H18 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.4° | 109.4° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H16 | C4 | H18 | 109.4° | 109.5° |
| H17 | C4 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | C9 | H10 | 119.6° | 120.0° |
| O1 | C10 | C9 | H11 | 119.6° | 120.0° |
| O1 | C10 | C9 | O2 | 54.3° | 60.0° |
| O1 | C10 | C9 | C8 | 166.2° | 180.0° |
| O1 | C10 | C9 | C11 | 69.0° | 60.0° |
| O1 | C10 | H10 | H11 | 121.1° | 120.0° |
| F1 | C16 | C15 | C17 | 179.0° | 179.5° |
| F1 | C16 | C15 | C14 | 178.6° | 179.7° |
| F1 | C16 | C17 | F | 2.1° | 0.0° |
| F1 | C16 | C17 | C12 | 177.7° | 180.0° |
| F1 | C16 | C15 | H1 | 1.4° | 0.5° |
| C10 | C9 | O2 | C8 | 112.9° | 120.0° |
| C10 | C9 | O2 | C11 | 122.5° | 120.0° |
| C10 | C9 | C8 | C11 | 121.7° | 120.0° |
| C10 | C9 | C8 | N4 | 179.0° | 171.9° |
| C10 | C9 | C11 | H2 | 180.0° | 176.3° |
| C10 | C9 | C11 | H3 | 60.0° | 63.7° |
| C10 | C9 | C11 | H4 | 60.0° | 56.3° |
| C10 | C9 | C8 | H7 | 58.3° | 68.1° |
| C10 | C9 | C8 | H8 | 60.4° | 51.9° |
| C10 | C9 | O2 | H9 | 180.0° | 60.0° |
| C9 | C10 | H10 | H11 | 121.2° | 120.0° |
| C9 | C10 | O1 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H1 | 180.0° | 179.1° |
| C16 | C15 | C14 | F2 | 179.7° | 179.4° |
| C16 | C15 | C14 | C13 | 0.9° | 0.6° |
| C15 | C16 | C17 | F | 178.8° | 179.5° |
| C15 | C16 | C17 | C12 | 1.4° | 0.5° |
| C14 | C15 | C16 | C17 | 0.5° | 0.8° |
| C15 | C14 | F2 | C13 | 179.4° | 180.0° |
| C15 | C14 | C13 | C12 | 1.3° | 0.1° |
| C15 | C14 | C13 | F3 | 175.6° | 179.7° |
| C16 | C17 | F | C12 | 179.8° | 180.0° |
| C16 | C17 | C12 | C13 | 0.9° | 0.0° |
| C16 | C17 | C12 | N5 | 176.7° | 179.9° |
| C17 | C16 | C15 | H1 | 179.5° | 180.0° |
| O2 | C9 | C8 | C11 | 122.3° | 120.0° |
| O2 | C9 | C8 | N4 | 65.0° | 68.1° |
| O2 | C9 | C11 | H2 | 57.5° | 63.7° |
| O2 | C9 | C11 | H3 | 62.4° | 56.3° |
| O2 | C9 | C11 | H4 | 177.6° | 176.3° |
| O2 | C9 | C8 | H7 | 174.4° | 51.9° |
| O2 | C9 | C8 | H8 | 55.6° | 171.9° |
| O2 | C9 | C10 | H10 | 173.9° | 60.0° |
| O2 | C9 | C10 | H11 | 65.4° | 180.0° |
| C9 | C8 | N4 | H7 | 120.6° | 120.0° |
| C9 | C8 | N4 | H8 | 120.6° | 120.0° |
| C9 | C8 | N4 | C7 | 100.7° | 177.2° |
| C8 | C9 | C11 | H2 | 60.7° | 56.3° |
| C8 | C9 | C11 | H3 | 179.3° | 176.3° |
| C8 | C9 | C11 | H4 | 59.3° | 63.7° |
| C9 | C8 | N4 | H6 | 79.3° | 2.9° |
| C9 | C8 | H7 | H8 | 118.0° | 120.0° |
| C8 | C9 | O2 | H9 | 67.1° | 60.1° |
| C8 | C9 | C10 | H10 | 74.2° | 60.0° |
| C8 | C9 | C10 | H11 | 46.6° | 60.0° |
| C11 | C9 | C8 | N4 | 57.3° | 51.9° |
| C9 | C11 | H2 | H3 | 120.0° | 120.0° |
| C9 | C11 | H2 | H4 | 120.0° | 120.1° |
| C9 | C11 | H3 | H4 | 120.0° | 120.1° |
| C11 | C9 | C8 | H7 | 63.3° | 171.9° |
| C11 | C9 | C8 | H8 | 177.9° | 68.1° |
| C11 | C9 | O2 | H9 | 57.5° | 180.0° |
| C11 | C9 | C10 | H10 | 50.6° | 180.0° |
| C11 | C9 | C10 | H11 | 171.4° | 60.0° |
| F2 | C14 | C13 | C12 | 179.2° | 180.0° |
| F2 | C14 | C13 | F3 | 3.8° | 0.3° |
| F2 | C14 | C15 | H1 | 0.3° | 0.3° |
| C14 | C13 | C12 | C17 | 0.4° | 0.2° |
| C14 | C13 | C12 | F3 | 176.9° | 179.8° |
| C14 | C13 | C12 | N5 | 178.0° | 179.7° |
| C13 | C14 | C15 | H1 | 179.1° | 179.7° |
| F | C17 | C12 | C13 | 179.3° | 180.0° |
| F | C17 | C12 | N5 | 3.0° | 0.0° |
| C17 | C12 | C13 | N5 | 177.7° | 180.0° |
| C17 | C12 | C13 | F3 | 176.5° | 180.0° |
| C17 | C12 | N5 | C1 | 123.1° | 60.9° |
| C17 | C12 | N5 | H5 | 57.0° | 119.1° |
| C8 | N4 | C7 | H6 | 180.0° | 179.9° |
| C8 | N4 | C7 | O | 12.5° | 5.0° |
| C8 | N4 | C7 | C6 | 163.5° | 175.0° |
| N4 | C8 | H7 | H8 | 118.1° | 120.0° |
| C13 | C12 | N5 | C1 | 59.4° | 119.1° |
| C13 | C12 | N5 | H5 | 120.5° | 60.9° |
| F3 | C13 | C12 | N5 | 1.1° | 0.0° |
| C12 | N5 | C1 | H5 | 180.0° | 180.0° |
| C12 | N5 | C1 | N | 12.9° | 177.4° |
| C12 | N5 | C1 | C | 166.0° | 2.3° |
| N4 | C7 | O | C6 | 175.8° | 180.0° |
| N4 | C7 | C6 | N1 | 7.1° | 5.5° |
| N4 | C7 | C6 | C5 | 179.6° | 174.5° |
| C7 | N4 | C8 | H7 | 19.9° | 57.2° |
| C7 | N4 | C8 | H8 | 138.6° | 62.9° |
| N5 | C1 | N | C | 178.9° | 179.7° |
| N5 | C1 | N | N1 | 177.5° | 180.0° |
| N5 | C1 | C | C3 | 178.7° | 179.8° |
| N5 | C1 | C | H14 | 1.3° | 0.1° |
| O | C7 | C6 | N1 | 169.0° | 174.5° |
| O | C7 | C6 | C5 | 3.5° | 5.5° |
| O | C7 | N4 | H6 | 167.5° | 175.0° |
| C7 | C6 | N1 | N | 7.6° | 0.0° |
| C7 | C6 | N1 | C5 | 173.9° | 180.0° |
| C7 | C6 | N1 | C2 | 172.1° | 180.0° |
| C7 | C6 | C5 | N3 | 172.4° | 180.0° |
| C6 | C7 | N4 | H6 | 16.5° | 5.0° |
| C7 | C6 | C5 | H13 | 7.7° | 0.1° |
| C1 | N | N1 | C6 | 180.0° | 180.0° |
| C1 | N | N1 | C2 | 0.3° | 0.0° |
| N | C1 | C | C3 | 0.2° | 0.5° |
| N | C1 | N5 | H5 | 167.1° | 2.7° |
| N | C1 | C | H14 | 179.8° | 179.8° |
| N1 | N | C1 | C | 1.4° | 0.3° |
| N | N1 | C6 | C2 | 179.8° | 180.0° |
| N | N1 | C6 | C5 | 178.5° | 180.0° |
| N | N1 | C2 | C3 | 1.9° | 0.0° |
| N | N1 | C2 | N3 | 178.6° | 180.0° |
| C1 | C | C3 | H14 | 180.0° | 179.7° |
| C1 | C | C3 | C2 | 2.0° | 0.4° |
| C1 | C | C3 | N2 | 175.1° | 179.7° |
| C | C1 | N5 | H5 | 13.9° | 177.6° |
| N1 | C6 | C5 | N3 | 1.3° | 0.0° |
| C6 | N1 | C2 | C3 | 177.9° | 180.0° |
| C6 | N1 | C2 | N3 | 1.6° | 0.0° |
| N1 | C6 | C5 | H13 | 178.7° | 179.9° |
| C5 | C6 | N1 | C2 | 1.7° | 0.0° |
| C6 | C5 | N3 | H13 | 180.0° | 179.9° |
| C6 | C5 | N3 | C2 | 0.4° | 0.0° |
| N1 | C2 | C3 | C | 3.0° | 0.2° |
| N1 | C2 | N3 | C5 | 0.8° | 0.0° |
| N1 | C2 | C3 | N3 | 179.4° | 180.0° |
| N1 | C2 | C3 | N2 | 174.5° | 180.0° |
| C | C3 | C2 | N2 | 177.5° | 179.9° |
| C | C3 | C2 | N3 | 177.7° | 179.8° |
| C | C3 | N2 | C4 | 1.7° | 0.2° |
| C | C3 | N2 | H15 | 123.9° | 179.8° |
| C5 | N3 | C2 | C3 | 178.6° | 179.9° |
| C2 | C3 | N2 | C4 | 178.9° | 180.0° |
| C2 | C3 | C | H14 | 178.0° | 179.8° |
| C2 | C3 | N2 | H15 | 58.9° | 0.0° |
| N3 | C2 | C3 | N2 | 4.8° | 0.1° |
| C2 | N3 | C5 | H13 | 179.6° | 179.9° |
| C3 | N2 | C4 | H15 | 122.2° | 180.0° |
| N2 | C3 | C | H14 | 4.9° | 0.0° |
| C3 | N2 | C4 | H16 | 180.0° | 180.0° |
| C3 | N2 | C4 | H17 | 60.0° | 60.0° |
| C3 | N2 | C4 | H18 | 60.0° | 60.0° |
| N2 | C4 | H16 | H17 | 120.0° | 120.0° |
| N2 | C4 | H16 | H18 | 120.0° | 120.0° |
| N2 | C4 | H17 | H18 | 120.0° | 120.0° |
| H2 | C11 | H3 | H4 | 120.0° | 119.9° |
| H6 | N4 | C8 | H7 | 160.1° | 122.9° |
| H6 | N4 | C8 | H8 | 41.4° | 117.1° |
| H10 | C10 | O1 | H12 | 60.4° | 60.0° |
| H11 | C10 | O1 | H12 | 60.4° | 60.0° |
| H15 | N2 | C4 | H16 | 57.8° | 0.0° |
| H15 | N2 | C4 | H17 | 177.8° | 120.0° |
| H15 | N2 | C4 | H18 | 62.2° | 120.0° |
| H16 | C4 | H17 | H18 | 120.0° | 120.1° |
