6JF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C52 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | N18 | sing | 1.46Å | 1.46Å | |
| C29 | C33 | sing | 1.51Å | 1.49Å | |
| N18 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| N18 | C38 | sing | 1.38Å | 1.37Å | Aromatic |
| C36 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | N28 | doub | 1.30Å | 1.33Å | Aromatic |
| C33 | C34 | sing | 1.42Å | 1.42Å | Aromatic |
| N28 | O27 | sing | 1.21Å | 1.39Å | Aromatic |
| C16 | C40 | doub | 1.36Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.41Å | 1.40Å | Aromatic |
| C34 | C35 | sing | 1.48Å | 1.44Å | |
| C34 | C26 | doub | 1.37Å | 1.37Å | Aromatic |
| O27 | C26 | sing | 1.34Å | 1.36Å | Aromatic |
| C35 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C22 | sing | 1.51Å | 1.47Å | |
| C40 | C39 | sing | 1.47Å | 1.42Å | Aromatic |
| C40 | C45 | sing | 1.48Å | 1.46Å | |
| C39 | N19 | doub | 1.33Å | 1.36Å | Aromatic |
| C46 | C45 | doub | 1.40Å | 1.40Å | Aromatic |
| C46 | C48 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.31Å | 1.35Å | Aromatic |
| C45 | C43 | sing | 1.40Å | 1.40Å | Aromatic |
| C48 | C50 | doub | 1.40Å | 1.40Å | Aromatic |
| C43 | C41 | doub | 1.37Å | 1.40Å | Aromatic |
| C50 | C41 | sing | 1.40Å | 1.40Å | Aromatic |
| C50 | C51 | sing | 1.47Å | 1.51Å | |
| O2 | C51 | doub | 1.22Å | 1.27Å | |
| C51 | O1 | sing | 1.35Å | 1.26Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C52 | H523 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C5 | N4 | 124.2° | 120.8° |
| C5 | C7 | C9 | 117.7° | 119.2° |
| C7 | C5 | H5 | 117.9° | 119.6° |
| C5 | C7 | H7 | 121.1° | 120.4° |
| C5 | N4 | C13 | 117.4° | 121.7° |
| N4 | C5 | H5 | 117.9° | 119.6° |
| C7 | C9 | C11 | 119.7° | 118.4° |
| C9 | C7 | H7 | 121.2° | 120.4° |
| C7 | C9 | H9 | 120.2° | 120.9° |
| N4 | C13 | C11 | 122.0° | 120.8° |
| N4 | C13 | C14 | 117.4° | 119.6° |
| C9 | C11 | C13 | 118.9° | 119.2° |
| C9 | C11 | H11 | 120.5° | 120.4° |
| C11 | C9 | H9 | 120.2° | 120.8° |
| C52 | C14 | C13 | 108.5° | 109.5° |
| C52 | C14 | N18 | 111.8° | 109.5° |
| C52 | C14 | H14 | 108.8° | 109.5° |
| C14 | C52 | H523 | 109.5° | 109.5° |
| C14 | C52 | H521 | 109.5° | 109.5° |
| C14 | C52 | H522 | 109.5° | 109.5° |
| C11 | C13 | C14 | 120.5° | 119.6° |
| C13 | C11 | H11 | 120.5° | 120.4° |
| C13 | C14 | N18 | 109.0° | 109.4° |
| C13 | C14 | H14 | 109.0° | 109.5° |
| C14 | N18 | C16 | 125.1° | 125.0° |
| C14 | N18 | C38 | 126.1° | 124.9° |
| N18 | C14 | H14 | 109.7° | 109.5° |
| C29 | C33 | N28 | 119.3° | 126.8° |
| C29 | C33 | C34 | 129.6° | 126.9° |
| C33 | C29 | H292 | 109.5° | 109.4° |
| C33 | C29 | H291 | 109.5° | 109.4° |
| C33 | C29 | H293 | 109.5° | 109.5° |
| C16 | N18 | C38 | 108.6° | 110.1° |
| N18 | C16 | C40 | 110.0° | 109.8° |
| N18 | C16 | H16 | 125.0° | 125.1° |
| N18 | C38 | C36 | 130.7° | 133.4° |
| N18 | C38 | C39 | 107.8° | 107.6° |
| C38 | C36 | C35 | 117.0° | 118.2° |
| C36 | C38 | C39 | 121.4° | 119.0° |
| C38 | C36 | H36 | 121.5° | 120.9° |
| C36 | C35 | C34 | 118.0° | 120.3° |
| C36 | C35 | C20 | 118.4° | 119.5° |
| C35 | C36 | H36 | 121.5° | 120.9° |
| N28 | C33 | C34 | 111.1° | 106.3° |
| C33 | N28 | O27 | 106.1° | 111.9° |
| C33 | C34 | C35 | 130.1° | 128.2° |
| C33 | C34 | C26 | 104.5° | 103.7° |
| N28 | O27 | C26 | 109.4° | 111.9° |
| C16 | C40 | C39 | 105.5° | 106.7° |
| C16 | C40 | C45 | 121.7° | 126.6° |
| C40 | C16 | H16 | 125.0° | 125.1° |
| C38 | C39 | C40 | 108.0° | 105.7° |
| C38 | C39 | N19 | 122.1° | 120.7° |
| C35 | C34 | C26 | 125.5° | 128.2° |
| C34 | C35 | C20 | 123.5° | 120.3° |
| C34 | C26 | O27 | 109.0° | 106.3° |
| C34 | C26 | C22 | 134.4° | 126.9° |
| O27 | C26 | C22 | 116.6° | 126.9° |
| C35 | C20 | N19 | 125.6° | 121.0° |
| C35 | C20 | H20 | 117.2° | 119.5° |
| C26 | C22 | H223 | 109.5° | 109.5° |
| C26 | C22 | H221 | 109.4° | 109.5° |
| C26 | C22 | H222 | 109.5° | 109.4° |
| C39 | C40 | C45 | 132.8° | 126.6° |
| C40 | C39 | N19 | 129.9° | 133.5° |
| C40 | C45 | C46 | 120.7° | 120.0° |
| C40 | C45 | C43 | 121.4° | 120.0° |
| C39 | N19 | C20 | 115.4° | 121.6° |
| C45 | C46 | C48 | 121.2° | 120.1° |
| C46 | C45 | C43 | 117.9° | 120.0° |
| C45 | C46 | H46 | 119.4° | 119.9° |
| C46 | C48 | C50 | 121.3° | 119.9° |
| C48 | C46 | H46 | 119.4° | 120.0° |
| C46 | C48 | H48 | 119.4° | 120.0° |
| N19 | C20 | H20 | 117.2° | 119.5° |
| C45 | C43 | C41 | 120.9° | 120.1° |
| C45 | C43 | H43 | 119.5° | 120.0° |
| C48 | C50 | C41 | 117.8° | 120.0° |
| C48 | C50 | C51 | 120.4° | 120.0° |
| C50 | C48 | H48 | 119.4° | 120.0° |
| C43 | C41 | C50 | 120.9° | 119.9° |
| C43 | C41 | H41 | 119.5° | 120.0° |
| C41 | C43 | H43 | 119.6° | 120.0° |
| C41 | C50 | C51 | 121.8° | 120.0° |
| C50 | C41 | H41 | 119.5° | 120.0° |
| C50 | C51 | O2 | 118.0° | 120.0° |
| C50 | C51 | O1 | 117.0° | 120.0° |
| O2 | C51 | O1 | 124.9° | 120.0° |
| C51 | O1 | H1 | 109.5° | 117.0° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.4° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H523 | C52 | H521 | 109.5° | 109.5° |
| H523 | C52 | H522 | 109.5° | 109.5° |
| H521 | C52 | H522 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C5 | N4 | H5 | 180.0° | 179.8° |
| C5 | C7 | C9 | H7 | 180.0° | 179.8° |
| C7 | C5 | N4 | C13 | 0.7° | 0.2° |
| C5 | C7 | C9 | C11 | 0.3° | 0.1° |
| C5 | C7 | C9 | H9 | 179.7° | 180.0° |
| N4 | C5 | C7 | C9 | 0.6° | 0.2° |
| C5 | N4 | C13 | C11 | 0.4° | 0.1° |
| C5 | N4 | C13 | C14 | 177.2° | 180.0° |
| N4 | C5 | C7 | H7 | 179.4° | 180.0° |
| C7 | C9 | C11 | H9 | 180.0° | 179.9° |
| C7 | C9 | C11 | C13 | 0.0° | 0.3° |
| C7 | C9 | C11 | H11 | 180.0° | 180.0° |
| C9 | C7 | C5 | H5 | 179.4° | 180.0° |
| N4 | C13 | C11 | C9 | 0.1° | 0.4° |
| N4 | C13 | C14 | C52 | 91.4° | 145.0° |
| N4 | C13 | C11 | C14 | 176.7° | 179.9° |
| N4 | C13 | C14 | N18 | 146.7° | 95.1° |
| N4 | C13 | C11 | H11 | 179.9° | 180.0° |
| N4 | C13 | C14 | H14 | 27.0° | 25.0° |
| C13 | N4 | C5 | H5 | 179.3° | 180.0° |
| C9 | C11 | C13 | H11 | 180.0° | 179.6° |
| C9 | C11 | C13 | C14 | 176.8° | 179.7° |
| C11 | C9 | C7 | H7 | 179.7° | 179.7° |
| C52 | C14 | C13 | C11 | 85.5° | 34.9° |
| C52 | C14 | C13 | N18 | 122.0° | 120.0° |
| C52 | C14 | C13 | H14 | 118.4° | 120.0° |
| C52 | C14 | N18 | H14 | 120.9° | 120.0° |
| C52 | C14 | N18 | C16 | 20.6° | 60.0° |
| C52 | C14 | N18 | C38 | 164.2° | 120.0° |
| C14 | C52 | H523 | H521 | 120.0° | 120.0° |
| C14 | C52 | H523 | H522 | 120.0° | 120.0° |
| C14 | C52 | H521 | H522 | 120.0° | 120.0° |
| C11 | C13 | C14 | N18 | 36.5° | 85.0° |
| C11 | C13 | C14 | H14 | 156.2° | 154.9° |
| C13 | C11 | C9 | H9 | 180.0° | 179.7° |
| C13 | C14 | N18 | H14 | 119.3° | 120.0° |
| C13 | C14 | N18 | C16 | 99.3° | 60.0° |
| C13 | C14 | N18 | C38 | 75.9° | 120.0° |
| C14 | C13 | C11 | H11 | 3.2° | 0.1° |
| C13 | C14 | C52 | H523 | 180.0° | 180.0° |
| C13 | C14 | C52 | H521 | 60.0° | 60.0° |
| C13 | C14 | C52 | H522 | 60.0° | 60.0° |
| C14 | N18 | C16 | C38 | 176.0° | 180.0° |
| C14 | N18 | C38 | C36 | 3.9° | 0.3° |
| C14 | N18 | C16 | C40 | 177.8° | 180.0° |
| C14 | N18 | C38 | C39 | 177.2° | 180.0° |
| C14 | N18 | C16 | H16 | 2.2° | 0.1° |
| N18 | C14 | C52 | H523 | 59.8° | 60.0° |
| N18 | C14 | C52 | H521 | 60.2° | 59.9° |
| N18 | C14 | C52 | H522 | 179.8° | 180.0° |
| C29 | C33 | N28 | C34 | 179.6° | 179.7° |
| C29 | C33 | N28 | O27 | 179.7° | 180.0° |
| C29 | C33 | C34 | C35 | 0.6° | 0.0° |
| C29 | C33 | C34 | C26 | 179.8° | 179.9° |
| C33 | C29 | H292 | H291 | 120.0° | 119.9° |
| C33 | C29 | H292 | H293 | 120.0° | 120.1° |
| C33 | C29 | H291 | H293 | 120.0° | 120.1° |
| C16 | N18 | C38 | C36 | 179.9° | 179.7° |
| N18 | C16 | C40 | H16 | 180.0° | 180.0° |
| C16 | N18 | C38 | C39 | 1.3° | 0.0° |
| N18 | C16 | C40 | C39 | 1.6° | 0.0° |
| N18 | C16 | C40 | C45 | 179.7° | 180.0° |
| C16 | N18 | C14 | H14 | 141.4° | 180.0° |
| N18 | C38 | C36 | C39 | 178.7° | 179.7° |
| N18 | C38 | C36 | C35 | 178.8° | 180.0° |
| C38 | N18 | C16 | C40 | 1.9° | 0.0° |
| N18 | C38 | C39 | C40 | 0.3° | 0.0° |
| N18 | C38 | C39 | N19 | 179.2° | 179.7° |
| C38 | N18 | C14 | H14 | 43.3° | 0.0° |
| C38 | N18 | C16 | H16 | 178.1° | 180.0° |
| N18 | C38 | C36 | H36 | 1.2° | 0.3° |
| C38 | C36 | C35 | H36 | 180.0° | 179.7° |
| C38 | C36 | C35 | C34 | 179.0° | 180.0° |
| C38 | C36 | C35 | C20 | 0.2° | 0.1° |
| C36 | C38 | C39 | C40 | 179.3° | 179.8° |
| C36 | C38 | C39 | N19 | 0.2° | 0.5° |
| C36 | C35 | C34 | C33 | 42.6° | 114.9° |
| C35 | C36 | C38 | C39 | 0.0° | 0.3° |
| C36 | C35 | C34 | C20 | 178.7° | 179.9° |
| C36 | C35 | C34 | C26 | 137.9° | 64.9° |
| C36 | C35 | C20 | N19 | 0.5° | 0.1° |
| C36 | C35 | C20 | H20 | 179.5° | 179.7° |
| N28 | C33 | C34 | C35 | 179.8° | 179.8° |
| N28 | C33 | C34 | C26 | 0.2° | 0.4° |
| C33 | N28 | O27 | C26 | 0.1° | 0.0° |
| N28 | C33 | C29 | H292 | 0.0° | 90.0° |
| N28 | C33 | C29 | H291 | 120.0° | 150.1° |
| N28 | C33 | C29 | H293 | 120.0° | 30.0° |
| C34 | C33 | N28 | O27 | 0.1° | 0.2° |
| C33 | C34 | C35 | C26 | 179.5° | 179.8° |
| C33 | C34 | C26 | O27 | 0.3° | 0.4° |
| C33 | C34 | C35 | C20 | 136.2° | 65.0° |
| C33 | C34 | C26 | C22 | 179.8° | 179.9° |
| C34 | C33 | C29 | H292 | 179.5° | 89.7° |
| C34 | C33 | C29 | H291 | 60.5° | 30.2° |
| C34 | C33 | C29 | H293 | 59.5° | 150.3° |
| N28 | O27 | C26 | C34 | 0.3° | 0.3° |
| N28 | O27 | C26 | C22 | 179.8° | 180.0° |
| C16 | C40 | C39 | C38 | 0.8° | 0.0° |
| C16 | C40 | C39 | C45 | 177.8° | 180.0° |
| C16 | C40 | C39 | N19 | 179.8° | 179.6° |
| C16 | C40 | C45 | C46 | 27.6° | 130.0° |
| C16 | C40 | C45 | C43 | 150.5° | 49.9° |
| C38 | C39 | C40 | N19 | 179.4° | 179.6° |
| C38 | C39 | C40 | C45 | 178.6° | 180.0° |
| C38 | C39 | N19 | C20 | 0.5° | 0.6° |
| C39 | C38 | C36 | H36 | 179.9° | 180.0° |
| C35 | C34 | C26 | O27 | 179.9° | 179.8° |
| C35 | C34 | C26 | C22 | 0.1° | 0.0° |
| C34 | C35 | C20 | N19 | 179.3° | 180.0° |
| C34 | C35 | C20 | H20 | 0.7° | 0.4° |
| C34 | C35 | C36 | H36 | 1.0° | 0.3° |
| C34 | C26 | O27 | C22 | 180.0° | 179.8° |
| C26 | C34 | C35 | C20 | 43.4° | 115.2° |
| C34 | C26 | C22 | H223 | 180.0° | 179.7° |
| C34 | C26 | C22 | H221 | 59.9° | 60.2° |
| C34 | C26 | C22 | H222 | 60.1° | 59.7° |
| O27 | C26 | C22 | H223 | 0.0° | 0.0° |
| O27 | C26 | C22 | H221 | 120.0° | 120.1° |
| O27 | C26 | C22 | H222 | 120.0° | 120.0° |
| C35 | C20 | N19 | C39 | 0.7° | 0.3° |
| C35 | C20 | N19 | H20 | 180.0° | 179.6° |
| C20 | C35 | C36 | H36 | 179.8° | 179.8° |
| C26 | C22 | H223 | H221 | 120.0° | 120.1° |
| C26 | C22 | H223 | H222 | 120.0° | 119.9° |
| C26 | C22 | H221 | H222 | 120.0° | 120.0° |
| C39 | C40 | C45 | C46 | 154.9° | 50.0° |
| C40 | C39 | N19 | C20 | 178.8° | 179.9° |
| C39 | C40 | C45 | C43 | 27.0° | 130.1° |
| C39 | C40 | C16 | H16 | 178.4° | 180.0° |
| C45 | C40 | C39 | N19 | 2.0° | 0.4° |
| C40 | C45 | C46 | C43 | 178.2° | 179.9° |
| C40 | C45 | C46 | C48 | 178.3° | 180.0° |
| C40 | C45 | C43 | C41 | 178.2° | 180.0° |
| C45 | C40 | C16 | H16 | 0.3° | 0.0° |
| C40 | C45 | C43 | H43 | 1.8° | 0.0° |
| C40 | C45 | C46 | H46 | 1.7° | 0.0° |
| C39 | N19 | C20 | H20 | 179.4° | 179.9° |
| C45 | C46 | C48 | H46 | 180.0° | 179.9° |
| C45 | C46 | C48 | C50 | 0.2° | 0.3° |
| C46 | C45 | C43 | C41 | 0.0° | 0.1° |
| C46 | C45 | C43 | H43 | 180.0° | 180.0° |
| C45 | C46 | C48 | H48 | 179.8° | 179.9° |
| C48 | C46 | C45 | C43 | 0.2° | 0.0° |
| C46 | C48 | C50 | H48 | 180.0° | 179.7° |
| C46 | C48 | C50 | C41 | 0.6° | 0.6° |
| C46 | C48 | C50 | C51 | 179.8° | 180.0° |
| C45 | C43 | C41 | H43 | 180.0° | 179.9° |
| C45 | C43 | C41 | C50 | 0.5° | 0.2° |
| C45 | C43 | C41 | H41 | 179.5° | 180.0° |
| C43 | C45 | C46 | H46 | 179.8° | 179.9° |
| C48 | C50 | C41 | C43 | 0.8° | 0.5° |
| C48 | C50 | C41 | C51 | 179.2° | 179.4° |
| C48 | C50 | C51 | O2 | 1.5° | 0.0° |
| C48 | C50 | C51 | O1 | 178.8° | 180.0° |
| C48 | C50 | C41 | H41 | 179.2° | 179.6° |
| C50 | C48 | C46 | H46 | 179.8° | 179.7° |
| C43 | C41 | C50 | H41 | 180.0° | 179.9° |
| C43 | C41 | C50 | C51 | 179.9° | 179.9° |
| C41 | C50 | C51 | O2 | 179.4° | 179.5° |
| C41 | C50 | C51 | O1 | 0.3° | 0.5° |
| C50 | C41 | C43 | H43 | 179.5° | 179.8° |
| C41 | C50 | C48 | H48 | 179.4° | 179.7° |
| C50 | C51 | O2 | O1 | 179.7° | 180.0° |
| C50 | C51 | O1 | H1 | 179.6° | 180.0° |
| C51 | C50 | C41 | H41 | 0.1° | 0.2° |
| C51 | C50 | C48 | H48 | 0.2° | 0.2° |
| O2 | C51 | O1 | H1 | 0.0° | 0.0° |
| H11 | C11 | C9 | H9 | 0.0° | 0.1° |
| H14 | C14 | C52 | H523 | 61.5° | 60.1° |
| H14 | C14 | C52 | H521 | 178.5° | 180.0° |
| H14 | C14 | C52 | H522 | 58.5° | 59.9° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H5 | C5 | C7 | H7 | 0.6° | 0.2° |
| H7 | C7 | C9 | H9 | 0.3° | 0.2° |
| H292 | C29 | H291 | H293 | 120.0° | 120.1° |
| H41 | C41 | C43 | H43 | 0.5° | 0.1° |
| H46 | C46 | C48 | H48 | 0.2° | 0.0° |
| H523 | C52 | H521 | H522 | 120.0° | 120.0° |
