5JG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| F11 | C6 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.74Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C5 | sing | 1.48Å | 1.47Å | |
| C12 | N16 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | O9 | sing | 1.43Å | 1.43Å | |
| C17 | N21 | sing | 1.39Å | 1.41Å | |
| C8 | O9 | sing | 1.36Å | 1.37Å | |
| C8 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.45Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C28 | C23 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C27 | N26 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| N26 | C25 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| N26 | H13 | sing | 1.01Å | 1.00Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| N21 | H20 | sing | 1.01Å | 1.00Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N20 | C14 | 115.7° | 121.8° |
| N20 | C19 | C18 | 123.1° | 121.4° |
| N20 | C19 | H8 | 118.4° | 119.3° |
| N20 | C14 | N13 | 128.1° | 133.5° |
| N20 | C14 | C15 | 126.1° | 120.4° |
| F11 | C6 | C7 | 118.1° | 120.0° |
| F11 | C6 | C5 | 118.6° | 120.0° |
| C19 | C18 | CL | 120.1° | 120.3° |
| C19 | C18 | C17 | 120.5° | 119.5° |
| C18 | C19 | H8 | 118.4° | 119.3° |
| C14 | N13 | C12 | 106.6° | 107.3° |
| N13 | C14 | C15 | 105.8° | 106.1° |
| C14 | N13 | H18 | 126.7° | 126.3° |
| N13 | C12 | C5 | 126.4° | 125.2° |
| N13 | C12 | N16 | 112.5° | 109.7° |
| C12 | N13 | H18 | 126.7° | 126.4° |
| C14 | C15 | C17 | 117.5° | 118.9° |
| C14 | C15 | N16 | 110.2° | 107.4° |
| C7 | C6 | C5 | 123.3° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.1° |
| C6 | C7 | H4 | 120.6° | 120.0° |
| C6 | C5 | C12 | 123.0° | 120.1° |
| C6 | C5 | C4 | 117.6° | 119.8° |
| CL | C18 | C17 | 119.5° | 120.3° |
| C18 | C17 | C15 | 117.1° | 118.0° |
| C18 | C17 | N21 | 121.1° | 121.0° |
| C7 | C8 | O9 | 125.0° | 119.9° |
| C7 | C8 | C3 | 119.7° | 120.2° |
| C8 | C7 | H4 | 120.6° | 119.9° |
| C5 | C12 | N16 | 121.2° | 125.2° |
| C12 | C5 | C4 | 119.4° | 120.1° |
| C12 | N16 | C15 | 104.9° | 109.5° |
| C17 | C15 | N16 | 132.3° | 133.7° |
| C15 | C17 | N21 | 121.7° | 121.0° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C5 | C4 | H17 | 119.6° | 120.0° |
| C10 | O9 | C8 | 117.9° | 117.0° |
| O9 | C10 | H5 | 109.5° | 109.4° |
| O9 | C10 | H6 | 109.5° | 109.5° |
| O9 | C10 | H7 | 109.5° | 109.5° |
| C17 | N21 | C22 | 122.8° | 111.0° |
| C17 | N21 | H20 | 106.1° | 111.0° |
| O9 | C8 | C3 | 115.2° | 119.9° |
| C8 | C3 | C4 | 119.9° | 120.1° |
| C8 | C3 | O2 | 115.5° | 119.9° |
| C4 | C3 | O2 | 124.6° | 120.0° |
| C3 | C4 | H17 | 119.6° | 120.1° |
| N21 | C22 | C23 | 120.1° | 109.5° |
| N21 | C22 | H9 | 106.7° | 109.5° |
| N21 | C22 | H10 | 106.7° | 109.5° |
| C22 | N21 | H20 | 106.0° | 111.0° |
| C3 | O2 | C1 | 117.8° | 117.0° |
| C22 | C23 | C28 | 110.1° | 109.5° |
| C22 | C23 | C24 | 105.1° | 109.5° |
| C23 | C22 | H9 | 106.8° | 109.4° |
| C23 | C22 | H10 | 106.7° | 109.5° |
| C22 | C23 | H21 | 110.8° | 109.5° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.4° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.4° |
| C23 | C28 | C27 | 108.1° | 109.3° |
| C28 | C23 | C24 | 109.5° | 109.2° |
| C28 | C23 | H21 | 110.6° | 109.6° |
| C23 | C28 | H24 | 109.8° | 109.5° |
| C23 | C28 | H25 | 109.8° | 109.5° |
| C28 | C27 | N26 | 114.7° | 109.6° |
| C28 | C27 | H15 | 108.2° | 109.5° |
| C28 | C27 | H16 | 108.2° | 109.5° |
| C27 | C28 | H24 | 109.8° | 109.5° |
| C27 | C28 | H25 | 109.8° | 109.5° |
| C23 | C24 | C25 | 109.9° | 109.3° |
| C23 | C24 | H11 | 109.4° | 109.5° |
| C23 | C24 | H12 | 109.4° | 109.6° |
| C24 | C23 | H21 | 110.5° | 109.5° |
| C27 | N26 | C25 | 113.3° | 111.2° |
| C27 | N26 | H13 | 108.5° | 111.0° |
| N26 | C27 | H15 | 108.1° | 109.4° |
| N26 | C27 | H16 | 108.1° | 109.4° |
| C24 | C25 | N26 | 112.9° | 109.5° |
| C25 | C24 | H11 | 109.4° | 109.5° |
| C25 | C24 | H12 | 109.4° | 109.5° |
| C24 | C25 | H22 | 108.6° | 109.5° |
| C24 | C25 | H23 | 108.6° | 109.5° |
| C25 | N26 | H13 | 108.5° | 111.0° |
| N26 | C25 | H22 | 108.6° | 109.5° |
| N26 | C25 | H23 | 108.6° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C19 | N20 | C14 | N13 | 179.4° | 180.0° |
| C19 | N20 | C14 | C15 | 0.1° | 0.0° |
| N20 | C19 | C18 | CL | 179.8° | 180.0° |
| N20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | N20 | C19 | C18 | 0.2° | 0.0° |
| N20 | C14 | N13 | C15 | 179.6° | 180.0° |
| N20 | C14 | N13 | C12 | 179.3° | 179.8° |
| N20 | C14 | C15 | C17 | 0.3° | 0.0° |
| N20 | C14 | C15 | N16 | 179.4° | 180.0° |
| C14 | N20 | C19 | H8 | 179.8° | 180.0° |
| N20 | C14 | N13 | H18 | 0.7° | 0.1° |
| F11 | C6 | C7 | C5 | 179.6° | 179.7° |
| F11 | C6 | C7 | C8 | 179.6° | 180.0° |
| F11 | C6 | C5 | C12 | 0.8° | 0.1° |
| F11 | C6 | C5 | C4 | 179.3° | 180.0° |
| F11 | C6 | C7 | H4 | 0.4° | 0.0° |
| C19 | C18 | CL | C17 | 179.9° | 180.0° |
| C19 | C18 | C17 | C15 | 0.5° | 0.0° |
| C19 | C18 | C17 | N21 | 178.6° | 180.0° |
| C14 | N13 | C12 | H18 | 180.0° | 180.0° |
| C14 | N13 | C12 | C5 | 179.9° | 179.9° |
| C14 | N13 | C12 | N16 | 0.3° | 0.3° |
| N13 | C14 | C15 | C17 | 179.9° | 180.0° |
| N13 | C14 | C15 | N16 | 0.2° | 0.0° |
| C12 | N13 | C14 | C15 | 0.3° | 0.2° |
| N13 | C12 | C5 | C6 | 0.6° | 0.2° |
| N13 | C12 | C5 | N16 | 179.7° | 179.8° |
| N13 | C12 | N16 | C15 | 0.1° | 0.3° |
| N13 | C12 | C5 | C4 | 179.3° | 179.7° |
| C14 | C15 | C17 | C18 | 0.6° | 0.0° |
| C14 | C15 | N16 | C12 | 0.1° | 0.2° |
| C14 | C15 | C17 | N16 | 179.6° | 180.0° |
| C14 | C15 | C17 | N21 | 178.5° | 180.0° |
| C15 | C14 | N13 | H18 | 179.7° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C12 | 179.6° | 179.8° |
| C7 | C6 | C5 | C4 | 0.3° | 0.3° |
| C6 | C7 | C8 | O9 | 179.8° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C6 | C5 | C12 | C4 | 179.9° | 179.9° |
| C6 | C5 | C12 | N16 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.6° |
| C6 | C5 | C4 | H17 | 179.6° | 180.0° |
| CL | C18 | C17 | C15 | 179.3° | 180.0° |
| CL | C18 | C17 | N21 | 1.6° | 0.0° |
| CL | C18 | C19 | H8 | 0.3° | 0.0° |
| C18 | C17 | C15 | N21 | 179.1° | 180.0° |
| C18 | C17 | C15 | N16 | 179.0° | 180.0° |
| C18 | C17 | N21 | C22 | 178.6° | 60.0° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C18 | C17 | N21 | H20 | 59.6° | 64.0° |
| C7 | C8 | O9 | C10 | 8.4° | 0.0° |
| C7 | C8 | O9 | C3 | 179.9° | 179.9° |
| C7 | C8 | C3 | C4 | 0.0° | 0.2° |
| C7 | C8 | C3 | O2 | 179.6° | 180.0° |
| C5 | C12 | N16 | C15 | 179.8° | 179.9° |
| C12 | C5 | C4 | C3 | 179.5° | 180.0° |
| C12 | C5 | C4 | H17 | 0.5° | 0.1° |
| C5 | C12 | N13 | H18 | 0.1° | 0.0° |
| C12 | N16 | C15 | C17 | 179.7° | 179.9° |
| N16 | C12 | C5 | C4 | 1.0° | 0.0° |
| N16 | C12 | N13 | H18 | 179.7° | 179.8° |
| C15 | C17 | N21 | C22 | 0.4° | 120.0° |
| C15 | C17 | N21 | H20 | 121.4° | 116.0° |
| N16 | C15 | C17 | N21 | 1.9° | 0.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.2° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C5 | C4 | C3 | O2 | 179.3° | 180.0° |
| C10 | O9 | C8 | C3 | 171.4° | 180.0° |
| O9 | C10 | H5 | H6 | 120.0° | 120.0° |
| O9 | C10 | H5 | H7 | 120.0° | 120.0° |
| O9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C17 | N21 | C22 | H20 | 121.8° | 124.0° |
| C17 | N21 | C22 | C23 | 127.6° | 180.0° |
| C17 | N21 | C22 | H9 | 110.9° | 60.0° |
| C17 | N21 | C22 | H10 | 6.2° | 60.0° |
| O9 | C8 | C3 | C4 | 179.9° | 179.7° |
| O9 | C8 | C3 | O2 | 0.3° | 0.1° |
| O9 | C8 | C7 | H4 | 0.2° | 0.0° |
| C8 | O9 | C10 | H5 | 180.0° | 180.0° |
| C8 | O9 | C10 | H6 | 60.0° | 60.0° |
| C8 | O9 | C10 | H7 | 60.0° | 60.1° |
| C8 | C3 | C4 | O2 | 179.6° | 179.8° |
| C8 | C3 | O2 | C1 | 146.4° | 180.0° |
| C3 | C8 | C7 | H4 | 179.9° | 179.9° |
| C8 | C3 | C4 | H17 | 179.7° | 179.8° |
| C4 | C3 | O2 | C1 | 33.2° | 0.2° |
| N21 | C22 | C23 | H9 | 121.5° | 120.0° |
| N21 | C22 | C23 | H10 | 121.5° | 120.0° |
| N21 | C22 | C23 | C28 | 30.4° | 65.3° |
| N21 | C22 | C23 | C24 | 148.3° | 175.0° |
| N21 | C22 | H9 | H10 | 115.2° | 120.0° |
| N21 | C22 | C23 | H21 | 92.2° | 54.9° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H17 | 0.7° | 0.0° |
| C22 | C23 | C28 | C24 | 115.2° | 119.9° |
| C22 | C23 | C28 | H21 | 122.8° | 120.2° |
| C22 | C23 | C28 | C27 | 174.6° | 177.5° |
| C22 | C23 | C24 | H21 | 119.6° | 120.1° |
| C22 | C23 | C24 | C25 | 178.6° | 177.6° |
| C23 | C22 | H9 | H10 | 115.2° | 120.0° |
| C22 | C23 | C24 | H11 | 61.4° | 62.5° |
| C22 | C23 | C24 | H12 | 58.5° | 57.6° |
| C23 | C22 | N21 | H20 | 5.8° | 56.0° |
| C22 | C23 | C28 | H24 | 54.8° | 62.5° |
| C22 | C23 | C28 | H25 | 65.6° | 57.6° |
| O2 | C1 | H1 | H2 | 120.0° | 120.1° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C23 | C28 | C27 | H24 | 119.8° | 120.0° |
| C23 | C28 | C27 | H25 | 119.8° | 119.9° |
| C28 | C23 | C24 | H21 | 122.1° | 119.9° |
| C23 | C28 | C27 | N26 | 54.8° | 59.1° |
| C28 | C23 | C24 | C25 | 60.3° | 57.7° |
| C28 | C23 | C22 | H9 | 151.9° | 174.7° |
| C28 | C23 | C22 | H10 | 91.0° | 54.7° |
| C28 | C23 | C24 | H11 | 179.7° | 177.6° |
| C28 | C23 | C24 | H12 | 59.8° | 62.3° |
| C23 | C28 | C27 | H15 | 175.5° | 60.8° |
| C23 | C28 | C27 | H16 | 65.9° | 179.2° |
| C23 | C28 | H24 | H25 | 120.6° | 120.1° |
| C27 | C28 | C23 | C24 | 59.5° | 57.6° |
| C28 | C27 | N26 | H15 | 120.7° | 120.0° |
| C28 | C27 | N26 | H16 | 120.8° | 120.1° |
| C28 | C27 | N26 | C25 | 49.8° | 61.7° |
| C28 | C27 | N26 | H13 | 70.7° | 62.4° |
| C28 | C27 | H15 | H16 | 117.7° | 120.0° |
| C27 | C28 | C23 | H21 | 62.6° | 62.3° |
| C27 | C28 | H24 | H25 | 120.6° | 120.1° |
| C23 | C24 | C25 | H11 | 120.0° | 119.9° |
| C23 | C24 | C25 | H12 | 120.1° | 120.0° |
| C23 | C24 | C25 | N26 | 54.3° | 59.2° |
| C24 | C23 | C22 | H9 | 90.2° | 55.0° |
| C24 | C23 | C22 | H10 | 26.9° | 65.0° |
| C23 | C24 | H11 | H12 | 119.8° | 120.1° |
| C23 | C24 | C25 | H22 | 66.2° | 60.8° |
| C23 | C24 | C25 | H23 | 174.8° | 179.2° |
| C24 | C23 | C28 | H24 | 60.3° | 177.6° |
| C24 | C23 | C28 | H25 | 179.2° | 62.3° |
| C27 | N26 | C25 | C24 | 48.7° | 61.7° |
| C27 | N26 | C25 | H13 | 120.5° | 124.1° |
| N26 | C27 | H15 | H16 | 117.6° | 119.9° |
| C27 | N26 | C25 | H22 | 71.8° | 58.3° |
| C27 | N26 | C25 | H23 | 169.2° | 178.3° |
| N26 | C27 | C28 | H24 | 65.0° | 179.1° |
| N26 | C27 | C28 | H25 | 174.6° | 60.8° |
| C24 | C25 | N26 | H22 | 120.5° | 120.0° |
| C24 | C25 | N26 | H23 | 120.5° | 120.0° |
| C25 | C24 | H11 | H12 | 119.8° | 120.0° |
| C24 | C25 | N26 | H13 | 71.8° | 62.4° |
| C25 | C24 | C23 | H21 | 61.8° | 62.3° |
| C24 | C25 | H22 | H23 | 118.4° | 120.0° |
| N26 | C25 | C24 | H11 | 174.4° | 179.1° |
| N26 | C25 | C24 | H12 | 65.7° | 60.9° |
| C25 | N26 | C27 | H15 | 170.6° | 58.3° |
| C25 | N26 | C27 | H16 | 70.9° | 178.2° |
| N26 | C25 | H22 | H23 | 118.4° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C22 | N21 | H20 | 127.3° | 176.0° |
| H9 | C22 | C23 | H21 | 29.3° | 65.1° |
| H10 | C22 | N21 | H20 | 115.7° | 64.0° |
| H10 | C22 | C23 | H21 | 146.3° | 174.9° |
| H11 | C24 | C23 | H21 | 58.3° | 57.7° |
| H11 | C24 | C25 | H22 | 53.9° | 59.1° |
| H11 | C24 | C25 | H23 | 65.1° | 60.9° |
| H12 | C24 | C23 | H21 | 178.2° | 177.7° |
| H12 | C24 | C25 | H22 | 173.8° | 179.1° |
| H12 | C24 | C25 | H23 | 54.8° | 59.1° |
| H13 | N26 | C27 | H15 | 50.0° | 177.6° |
| H13 | N26 | C27 | H16 | 168.5° | 57.7° |
| H13 | N26 | C25 | H22 | 167.6° | 177.6° |
| H13 | N26 | C25 | H23 | 48.6° | 57.6° |
| H15 | C27 | C28 | H24 | 55.8° | 59.1° |
| H15 | C27 | C28 | H25 | 64.7° | 179.3° |
| H16 | C27 | C28 | H24 | 174.3° | 60.9° |
| H16 | C27 | C28 | H25 | 53.9° | 59.2° |
| H21 | C23 | C28 | H24 | 177.6° | 57.7° |
| H21 | C23 | C28 | H25 | 57.2° | 177.8° |
