6JE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C37 | sing | 1.36Å | 1.36Å | |
| C35 | C37 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C42 | doub | 1.39Å | 1.40Å | Aromatic |
| C38 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| CL | C24 | sing | 1.74Å | 1.73Å | |
| C22 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | N43 | sing | 1.40Å | 1.42Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| N43 | C45 | sing | 1.35Å | 1.37Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C45 | O30 | doub | 1.21Å | 1.20Å | |
| C45 | C46 | sing | 1.51Å | 1.54Å | |
| C29 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C52 | sing | 1.48Å | 1.48Å | |
| N51 | C52 | doub | 1.29Å | 1.29Å | |
| N51 | C49 | sing | 1.46Å | 1.48Å | |
| C46 | C49 | sing | 1.53Å | 1.53Å | |
| C52 | C53 | sing | 1.48Å | 1.47Å | |
| C49 | C56 | sing | 1.51Å | 1.50Å | |
| C8 | C18 | sing | 1.51Å | 1.49Å | |
| C53 | C18 | sing | 1.45Å | 1.43Å | Aromatic |
| C53 | C54 | doub | 1.38Å | 1.38Å | Aromatic |
| C56 | N5 | doub | 1.30Å | 1.31Å | Aromatic |
| C56 | N55 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.32Å | 1.38Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.37Å | Aromatic |
| N55 | C54 | sing | 1.40Å | 1.41Å | |
| N55 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| C54 | S16 | sing | 1.71Å | 1.71Å | Aromatic |
| N6 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | C12 | sing | 1.51Å | 1.50Å | |
| C17 | S16 | sing | 1.75Å | 1.72Å | Aromatic |
| C7 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| N43 | H43 | sing | 0.97Å | 1.00Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C37 | C35 | 117.6° | 120.0° |
| O31 | C37 | C38 | 121.2° | 120.0° |
| C37 | O31 | H31 | 109.5° | 114.1° |
| C37 | C35 | C33 | 119.8° | 120.0° |
| C35 | C37 | C38 | 121.1° | 120.0° |
| C37 | C35 | H35 | 120.1° | 120.0° |
| C35 | C33 | C42 | 119.7° | 119.9° |
| C35 | C33 | H33 | 120.2° | 120.0° |
| C33 | C35 | H35 | 120.1° | 120.0° |
| C37 | C38 | C40 | 118.6° | 120.0° |
| C37 | C38 | H38 | 120.7° | 120.0° |
| C33 | C42 | C40 | 119.1° | 120.0° |
| C33 | C42 | N43 | 119.5° | 120.0° |
| C42 | C33 | H33 | 120.1° | 120.1° |
| C38 | C40 | C42 | 121.6° | 120.0° |
| C40 | C38 | H38 | 120.7° | 120.0° |
| C38 | C40 | H40 | 119.2° | 120.0° |
| CL | C24 | C22 | 120.5° | 119.9° |
| CL | C24 | C25 | 118.8° | 119.9° |
| C24 | C22 | C20 | 119.6° | 120.1° |
| C22 | C24 | C25 | 120.7° | 120.3° |
| C24 | C22 | H22 | 120.2° | 119.9° |
| C22 | C20 | C29 | 120.2° | 119.9° |
| C22 | C20 | H20 | 119.9° | 120.0° |
| C20 | C22 | H22 | 120.2° | 120.0° |
| C40 | C42 | N43 | 121.3° | 120.0° |
| C42 | C40 | H40 | 119.2° | 120.0° |
| C42 | N43 | C45 | 124.3° | 120.0° |
| C42 | N43 | H43 | 117.9° | 120.1° |
| C24 | C25 | C27 | 119.8° | 120.1° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C20 | C29 | C27 | 119.7° | 119.8° |
| C20 | C29 | C52 | 119.5° | 120.1° |
| C29 | C20 | H20 | 119.9° | 120.1° |
| N43 | C45 | O30 | 122.9° | 120.0° |
| N43 | C45 | C46 | 115.3° | 120.0° |
| C45 | N43 | H43 | 117.9° | 120.0° |
| C25 | C27 | C29 | 120.1° | 119.9° |
| C27 | C25 | H25 | 120.1° | 119.9° |
| C25 | C27 | H27 | 120.0° | 120.1° |
| O30 | C45 | C46 | 121.7° | 120.0° |
| C45 | C46 | C49 | 107.9° | 109.5° |
| C45 | C46 | H461 | 109.9° | 109.5° |
| C45 | C46 | H462 | 109.9° | 109.5° |
| C27 | C29 | C52 | 120.7° | 120.1° |
| C29 | C27 | H27 | 120.0° | 120.1° |
| C29 | C52 | N51 | 116.5° | 117.0° |
| C29 | C52 | C53 | 119.9° | 117.0° |
| C52 | N51 | C49 | 120.0° | 122.4° |
| N51 | C52 | C53 | 122.9° | 126.0° |
| N51 | C49 | C46 | 106.9° | 109.5° |
| N51 | C49 | C56 | 106.5° | 109.2° |
| N51 | C49 | H49 | 110.0° | 109.6° |
| C46 | C49 | C56 | 114.4° | 109.5° |
| C49 | C46 | H461 | 109.9° | 109.5° |
| C49 | C46 | H462 | 109.9° | 109.4° |
| C46 | C49 | H49 | 109.3° | 109.5° |
| C52 | C53 | C18 | 124.6° | 123.4° |
| C52 | C53 | C54 | 123.4° | 124.8° |
| C49 | C56 | N5 | 129.5° | 127.8° |
| C49 | C56 | N55 | 119.9° | 125.0° |
| C56 | C49 | H49 | 109.7° | 109.5° |
| C8 | C18 | C53 | 126.0° | 123.1° |
| C8 | C18 | C17 | 123.3° | 123.0° |
| C18 | C8 | H82 | 109.5° | 109.5° |
| C18 | C8 | H83 | 109.5° | 109.5° |
| C18 | C8 | H81 | 109.5° | 109.5° |
| C18 | C53 | C54 | 111.8° | 111.8° |
| C53 | C18 | C17 | 110.7° | 113.9° |
| C53 | C54 | N55 | 124.5° | 124.0° |
| C53 | C54 | S16 | 113.5° | 111.0° |
| N5 | C56 | N55 | 110.5° | 107.1° |
| C56 | N5 | N6 | 106.5° | 109.7° |
| C56 | N55 | C54 | 123.6° | 124.6° |
| C56 | N55 | C7 | 104.5° | 106.5° |
| C18 | C17 | C12 | 126.7° | 124.7° |
| C18 | C17 | S16 | 113.5° | 110.6° |
| N5 | N6 | C7 | 109.5° | 109.9° |
| C54 | N55 | C7 | 132.0° | 128.9° |
| N55 | C54 | S16 | 121.8° | 125.0° |
| N55 | C7 | N6 | 109.0° | 106.7° |
| N55 | C7 | C1 | 125.7° | 126.7° |
| C54 | S16 | C17 | 90.5° | 92.7° |
| N6 | C7 | C1 | 125.3° | 126.6° |
| C12 | C17 | S16 | 119.8° | 124.7° |
| C17 | C12 | H122 | 109.5° | 109.5° |
| C17 | C12 | H123 | 109.5° | 109.5° |
| C17 | C12 | H121 | 109.5° | 109.5° |
| C7 | C1 | H13 | 109.5° | 109.5° |
| C7 | C1 | H11 | 109.5° | 109.5° |
| C7 | C1 | H12 | 109.4° | 109.5° |
| H13 | C1 | H11 | 109.4° | 109.4° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H82 | C8 | H83 | 109.5° | 109.4° |
| H82 | C8 | H81 | 109.5° | 109.4° |
| H83 | C8 | H81 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C37 | C35 | C38 | 178.9° | 179.9° |
| O31 | C37 | C35 | C33 | 179.9° | 180.0° |
| O31 | C37 | C38 | C40 | 179.6° | 179.9° |
| O31 | C37 | C35 | H35 | 0.2° | 0.1° |
| O31 | C37 | C38 | H38 | 0.4° | 0.1° |
| C37 | C35 | C33 | H35 | 180.0° | 179.9° |
| C37 | C35 | C33 | C42 | 0.9° | 0.1° |
| C35 | C37 | C38 | C40 | 0.7° | 0.0° |
| C35 | C37 | O31 | H31 | 180.0° | 90.0° |
| C37 | C35 | C33 | H33 | 179.1° | 179.8° |
| C35 | C37 | C38 | H38 | 179.3° | 180.0° |
| C33 | C35 | C37 | C38 | 1.2° | 0.0° |
| C35 | C33 | C42 | H33 | 180.0° | 179.7° |
| C35 | C33 | C42 | C40 | 0.1° | 0.1° |
| C35 | C33 | C42 | N43 | 178.9° | 179.7° |
| C37 | C38 | C40 | H38 | 180.0° | 180.0° |
| C37 | C38 | C40 | C42 | 0.1° | 0.0° |
| C38 | C37 | O31 | H31 | 1.1° | 90.0° |
| C38 | C37 | C35 | H35 | 178.8° | 180.0° |
| C37 | C38 | C40 | H40 | 179.9° | 180.0° |
| C33 | C42 | C40 | C38 | 0.4° | 0.0° |
| C33 | C42 | C40 | N43 | 178.8° | 179.8° |
| C33 | C42 | N43 | C45 | 105.1° | 146.5° |
| C42 | C33 | C35 | H35 | 179.1° | 180.0° |
| C33 | C42 | C40 | H40 | 179.6° | 180.0° |
| C33 | C42 | N43 | H43 | 74.8° | 33.5° |
| C38 | C40 | C42 | H40 | 180.0° | 180.0° |
| C38 | C40 | C42 | N43 | 178.4° | 179.8° |
| CL | C24 | C22 | C25 | 179.2° | 180.0° |
| CL | C24 | C22 | C20 | 179.4° | 180.0° |
| CL | C24 | C25 | C27 | 180.0° | 180.0° |
| CL | C24 | C22 | H22 | 0.6° | 0.0° |
| CL | C24 | C25 | H25 | 0.1° | 0.0° |
| C24 | C22 | C20 | H22 | 180.0° | 180.0° |
| C24 | C22 | C20 | C29 | 0.9° | 0.0° |
| C22 | C24 | C25 | C27 | 0.7° | 0.0° |
| C24 | C22 | C20 | H20 | 179.1° | 179.8° |
| C22 | C24 | C25 | H25 | 179.3° | 180.0° |
| C20 | C22 | C24 | C25 | 0.2° | 0.0° |
| C22 | C20 | C29 | H20 | 180.0° | 179.8° |
| C22 | C20 | C29 | C27 | 1.5° | 0.0° |
| C22 | C20 | C29 | C52 | 178.7° | 179.8° |
| C40 | C42 | N43 | C45 | 73.7° | 33.7° |
| C40 | C42 | C33 | H33 | 179.9° | 179.8° |
| C42 | C40 | C38 | H38 | 179.9° | 180.0° |
| C40 | C42 | N43 | H43 | 106.4° | 146.3° |
| C42 | N43 | C45 | H43 | 180.0° | 180.0° |
| C42 | N43 | C45 | O30 | 2.5° | 4.9° |
| C42 | N43 | C45 | C46 | 178.9° | 175.1° |
| N43 | C42 | C33 | H33 | 1.0° | 0.0° |
| N43 | C42 | C40 | H40 | 1.6° | 0.3° |
| C24 | C25 | C27 | H25 | 180.0° | 180.0° |
| C24 | C25 | C27 | C29 | 0.1° | 0.0° |
| C25 | C24 | C22 | H22 | 179.8° | 180.0° |
| C24 | C25 | C27 | H27 | 179.9° | 180.0° |
| C20 | C29 | C27 | C25 | 1.0° | 0.0° |
| C20 | C29 | C27 | C52 | 177.2° | 179.8° |
| C20 | C29 | C52 | N51 | 24.8° | 37.8° |
| C20 | C29 | C52 | C53 | 164.2° | 142.3° |
| C29 | C20 | C22 | H22 | 179.1° | 180.0° |
| C20 | C29 | C27 | H27 | 179.0° | 180.0° |
| N43 | C45 | O30 | C46 | 178.5° | 180.0° |
| N43 | C45 | C46 | C49 | 139.5° | 180.0° |
| N43 | C45 | C46 | H461 | 100.8° | 60.0° |
| N43 | C45 | C46 | H462 | 19.7° | 60.0° |
| C25 | C27 | C29 | H27 | 180.0° | 179.9° |
| C25 | C27 | C29 | C52 | 178.2° | 179.8° |
| O30 | C45 | C46 | C49 | 39.1° | 0.0° |
| O30 | C45 | N43 | H43 | 177.4° | 175.0° |
| O30 | C45 | C46 | H461 | 80.6° | 120.0° |
| O30 | C45 | C46 | H462 | 158.9° | 120.0° |
| C45 | C46 | C49 | N51 | 62.6° | 65.3° |
| C45 | C46 | C49 | H461 | 119.8° | 120.0° |
| C45 | C46 | C49 | H462 | 119.8° | 120.0° |
| C45 | C46 | C49 | C56 | 179.8° | 174.9° |
| C46 | C45 | N43 | H43 | 1.1° | 5.0° |
| C45 | C46 | H461 | H462 | 120.7° | 120.0° |
| C45 | C46 | C49 | H49 | 56.4° | 54.9° |
| C27 | C29 | C52 | N51 | 152.5° | 142.0° |
| C27 | C29 | C52 | C53 | 18.6° | 37.9° |
| C27 | C29 | C20 | H20 | 178.5° | 179.8° |
| C29 | C27 | C25 | H25 | 179.9° | 180.0° |
| C29 | C52 | N51 | C53 | 170.7° | 179.9° |
| C29 | C52 | N51 | C49 | 179.4° | 175.4° |
| C29 | C52 | C53 | C18 | 45.2° | 37.4° |
| C29 | C52 | C53 | C54 | 128.5° | 142.2° |
| C52 | C29 | C20 | H20 | 1.3° | 0.0° |
| C52 | C29 | C27 | H27 | 1.8° | 0.3° |
| C52 | N51 | C49 | C46 | 161.6° | 57.6° |
| C52 | N51 | C49 | C56 | 75.7° | 62.4° |
| N51 | C52 | C53 | C18 | 144.4° | 142.7° |
| N51 | C52 | C53 | C54 | 41.9° | 37.7° |
| C52 | N51 | C49 | H49 | 43.1° | 177.7° |
| N51 | C49 | C46 | C56 | 117.6° | 119.7° |
| N51 | C49 | C46 | H49 | 119.0° | 120.2° |
| C49 | N51 | C52 | C53 | 9.8° | 4.6° |
| N51 | C49 | C56 | H49 | 119.0° | 120.0° |
| N51 | C49 | C56 | N5 | 111.5° | 120.2° |
| N51 | C49 | C56 | N55 | 65.1° | 59.6° |
| N51 | C49 | C46 | H461 | 177.7° | 174.7° |
| N51 | C49 | C46 | H462 | 57.2° | 54.7° |
| C46 | C49 | C56 | H49 | 123.2° | 120.1° |
| C46 | C49 | C56 | N5 | 6.4° | 119.9° |
| C46 | C49 | C56 | N55 | 177.1° | 60.3° |
| C49 | C46 | H461 | H462 | 120.7° | 120.0° |
| C52 | C53 | C18 | C8 | 7.4° | 1.7° |
| C52 | C53 | C18 | C54 | 174.3° | 179.7° |
| C52 | C53 | C18 | C17 | 174.2° | 178.3° |
| C52 | C53 | C54 | N55 | 9.2° | 3.8° |
| C52 | C53 | C54 | S16 | 175.4° | 177.8° |
| C49 | C56 | N5 | N55 | 176.8° | 179.8° |
| C49 | C56 | N5 | N6 | 177.5° | 179.3° |
| C49 | C56 | N55 | C54 | 3.5° | 1.2° |
| C49 | C56 | N55 | C7 | 176.7° | 179.2° |
| C56 | C49 | C46 | H461 | 60.0° | 55.0° |
| C56 | C49 | C46 | H462 | 60.4° | 65.1° |
| C8 | C18 | C53 | C17 | 178.4° | 180.0° |
| C8 | C18 | C53 | C54 | 178.3° | 178.6° |
| C8 | C18 | C17 | C12 | 2.3° | 0.3° |
| C8 | C18 | C17 | S16 | 177.2° | 179.8° |
| C18 | C8 | H82 | H83 | 120.0° | 120.0° |
| C18 | C8 | H82 | H81 | 120.0° | 120.0° |
| C18 | C8 | H83 | H81 | 120.0° | 120.0° |
| C18 | C53 | C54 | N55 | 176.4° | 176.5° |
| C18 | C53 | C54 | S16 | 1.0° | 1.8° |
| C53 | C18 | C17 | C12 | 179.3° | 179.7° |
| C53 | C18 | C17 | S16 | 1.2° | 0.2° |
| C53 | C18 | C8 | H82 | 89.0° | 92.5° |
| C53 | C18 | C8 | H83 | 151.0° | 27.5° |
| C53 | C18 | C8 | H81 | 31.0° | 147.5° |
| C53 | C54 | N55 | C56 | 35.7° | 33.7° |
| C54 | C53 | C18 | C17 | 0.1° | 1.4° |
| C53 | C54 | N55 | S16 | 175.0° | 178.1° |
| C53 | C54 | N55 | C7 | 144.5° | 146.7° |
| C53 | C54 | S16 | C17 | 1.4° | 1.5° |
| N5 | C56 | N55 | C54 | 179.4° | 179.0° |
| N5 | C56 | N55 | C7 | 0.5° | 0.7° |
| C56 | N5 | N6 | C7 | 1.6° | 0.2° |
| N5 | C56 | C49 | H49 | 129.5° | 0.2° |
| N55 | C56 | N5 | N6 | 0.6° | 0.5° |
| C56 | N55 | C54 | C7 | 179.8° | 179.5° |
| C56 | N55 | C54 | S16 | 139.3° | 144.4° |
| C56 | N55 | C7 | N6 | 1.5° | 0.6° |
| C56 | N55 | C7 | C1 | 179.9° | 179.4° |
| N55 | C56 | C49 | H49 | 53.9° | 179.6° |
| C18 | C17 | S16 | C54 | 1.5° | 0.7° |
| C18 | C17 | C12 | S16 | 179.5° | 180.0° |
| C17 | C18 | C8 | H82 | 89.1° | 87.5° |
| C17 | C18 | C8 | H83 | 30.9° | 152.5° |
| C17 | C18 | C8 | H81 | 150.9° | 32.5° |
| C18 | C17 | C12 | H122 | 179.5° | 180.0° |
| C18 | C17 | C12 | H123 | 60.6° | 60.0° |
| C18 | C17 | C12 | H121 | 59.4° | 60.0° |
| N5 | N6 | C7 | N55 | 2.0° | 0.2° |
| N5 | N6 | C7 | C1 | 179.5° | 179.7° |
| C54 | N55 | C7 | N6 | 178.3° | 179.1° |
| N55 | C54 | S16 | C17 | 176.9° | 176.8° |
| C54 | N55 | C7 | C1 | 0.2° | 1.0° |
| C7 | N55 | C54 | S16 | 40.5° | 35.2° |
| N55 | C7 | N6 | C1 | 178.6° | 179.9° |
| N55 | C7 | C1 | H13 | 178.3° | 90.0° |
| N55 | C7 | C1 | H11 | 61.7° | 29.9° |
| N55 | C7 | C1 | H12 | 58.3° | 149.9° |
| C54 | S16 | C17 | C12 | 179.0° | 179.3° |
| N6 | C7 | C1 | H13 | 0.0° | 90.1° |
| N6 | C7 | C1 | H11 | 120.0° | 150.0° |
| N6 | C7 | C1 | H12 | 120.0° | 30.0° |
| C17 | C12 | H122 | H123 | 120.0° | 120.0° |
| C17 | C12 | H122 | H121 | 120.0° | 120.0° |
| C17 | C12 | H123 | H121 | 120.0° | 120.0° |
| S16 | C17 | C12 | H122 | 0.0° | 0.1° |
| S16 | C17 | C12 | H123 | 120.0° | 120.0° |
| S16 | C17 | C12 | H121 | 120.0° | 119.9° |
| C7 | C1 | H13 | H11 | 120.0° | 120.0° |
| C7 | C1 | H13 | H12 | 120.0° | 120.1° |
| C7 | C1 | H11 | H12 | 120.0° | 120.1° |
| H13 | C1 | H11 | H12 | 120.0° | 120.0° |
| H82 | C8 | H83 | H81 | 120.0° | 119.9° |
| H122 | C12 | H123 | H121 | 120.0° | 120.0° |
| H20 | C20 | C22 | H22 | 0.9° | 0.2° |
| H25 | C25 | C27 | H27 | 0.1° | 0.0° |
| H33 | C33 | C35 | H35 | 0.9° | 0.3° |
| H38 | C38 | C40 | H40 | 0.1° | 0.0° |
| H461 | C46 | C49 | H49 | 63.4° | 65.1° |
| H462 | C46 | C49 | H49 | 176.2° | 174.9° |
