4QL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | O25 | doub | 1.21Å | 1.23Å | |
| C17 | N13 | sing | 1.35Å | 1.35Å | |
| I2 | C4 | sing | 2.10Å | 2.07Å | |
| N13 | C5 | sing | 1.40Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| I3 | C6 | sing | 2.09Å | 2.07Å | |
| C6 | C1 | doub | 1.40Å | 1.36Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| O12 | C10 | doub | 1.22Å | 1.25Å | |
| C10 | O11 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.49Å | |
| C2 | I1 | sing | 2.09Å | 2.09Å | |
| C7 | O8 | doub | 1.21Å | 1.24Å | |
| C7 | O9 | sing | 1.35Å | 1.24Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| N13 | H16 | sing | 0.97Å | 1.00Å | |
| O11 | H17 | sing | 0.97Å | 0.95Å | |
| O9 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 111.1° | 109.5° |
| C24 | C23 | H11 | 109.1° | 109.5° |
| C24 | C23 | H12 | 109.1° | 109.5° |
| C23 | C24 | H13 | 109.5° | 109.5° |
| C23 | C24 | H14 | 109.5° | 109.5° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C22 | C21 | 116.1° | 109.5° |
| C23 | C22 | H9 | 107.8° | 109.4° |
| C23 | C22 | H10 | 107.8° | 109.5° |
| C22 | C23 | H11 | 109.1° | 109.5° |
| C22 | C23 | H12 | 109.1° | 109.5° |
| C22 | C21 | C20 | 113.6° | 109.5° |
| C22 | C21 | H7 | 108.4° | 109.5° |
| C22 | C21 | H8 | 108.4° | 109.5° |
| C21 | C22 | H9 | 107.8° | 109.5° |
| C21 | C22 | H10 | 107.8° | 109.5° |
| C21 | C20 | C19 | 110.7° | 109.5° |
| C21 | C20 | H5 | 109.2° | 109.5° |
| C21 | C20 | H6 | 109.2° | 109.5° |
| C20 | C21 | H7 | 108.4° | 109.5° |
| C20 | C21 | H8 | 108.4° | 109.5° |
| C20 | C19 | C18 | 112.5° | 109.5° |
| C20 | C19 | H3 | 108.7° | 109.4° |
| C20 | C19 | H4 | 108.7° | 109.5° |
| C19 | C20 | H5 | 109.2° | 109.4° |
| C19 | C20 | H6 | 109.2° | 109.5° |
| C19 | C18 | C17 | 112.4° | 109.5° |
| C19 | C18 | H1 | 108.7° | 109.5° |
| C19 | C18 | H2 | 108.7° | 109.4° |
| C18 | C19 | H3 | 108.7° | 109.5° |
| C18 | C19 | H4 | 108.7° | 109.5° |
| C18 | C17 | O25 | 117.9° | 120.0° |
| C18 | C17 | N13 | 113.7° | 120.0° |
| C17 | C18 | H1 | 108.8° | 109.5° |
| C17 | C18 | H2 | 108.7° | 109.5° |
| O25 | C17 | N13 | 128.3° | 120.0° |
| C17 | N13 | C5 | 119.7° | 120.0° |
| C17 | N13 | H16 | 120.2° | 120.0° |
| I2 | C4 | C5 | 120.3° | 120.0° |
| I2 | C4 | C3 | 117.8° | 119.9° |
| N13 | C5 | C4 | 125.9° | 119.9° |
| N13 | C5 | C6 | 115.7° | 119.9° |
| C5 | N13 | H16 | 120.2° | 120.0° |
| C4 | C5 | C6 | 116.6° | 120.2° |
| C5 | C4 | C3 | 121.8° | 120.1° |
| C5 | C6 | I3 | 118.9° | 120.0° |
| C5 | C6 | C1 | 122.8° | 120.1° |
| C4 | C3 | C10 | 119.8° | 120.1° |
| C4 | C3 | C2 | 119.5° | 119.9° |
| I3 | C6 | C1 | 118.2° | 120.0° |
| C6 | C1 | C2 | 119.4° | 119.9° |
| C6 | C1 | C7 | 117.1° | 120.0° |
| C10 | C3 | C2 | 120.6° | 120.0° |
| C3 | C10 | O12 | 113.5° | 120.0° |
| C3 | C10 | O11 | 124.7° | 120.0° |
| C3 | C2 | C1 | 119.8° | 119.8° |
| C3 | C2 | I1 | 119.0° | 120.1° |
| O12 | C10 | O11 | 121.8° | 120.0° |
| C10 | O11 | H17 | 109.5° | 117.1° |
| C2 | C1 | C7 | 123.5° | 120.1° |
| C1 | C2 | I1 | 121.2° | 120.1° |
| C1 | C7 | O8 | 117.7° | 120.0° |
| C1 | C7 | O9 | 119.6° | 120.0° |
| O8 | C7 | O9 | 122.7° | 120.0° |
| C7 | O9 | H18 | 109.5° | 117.0° |
| H1 | C18 | H2 | 109.5° | 109.5° |
| H3 | C19 | H4 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H13 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H11 | 120.3° | 120.0° |
| C24 | C23 | C22 | H12 | 120.2° | 120.0° |
| C24 | C23 | C22 | C21 | 162.8° | 180.0° |
| C24 | C23 | C22 | H9 | 76.2° | 60.0° |
| C24 | C23 | C22 | H10 | 41.8° | 60.0° |
| C24 | C23 | H11 | H12 | 119.3° | 120.0° |
| C23 | C24 | H13 | H14 | 120.0° | 120.0° |
| C23 | C24 | H13 | H15 | 120.0° | 120.0° |
| C23 | C24 | H14 | H15 | 120.0° | 120.0° |
| C23 | C22 | C21 | H9 | 121.0° | 120.0° |
| C23 | C22 | C21 | H10 | 121.0° | 120.0° |
| C23 | C22 | C21 | C20 | 114.9° | 180.0° |
| C23 | C22 | C21 | H7 | 124.5° | 60.0° |
| C23 | C22 | C21 | H8 | 5.7° | 60.0° |
| C23 | C22 | H9 | H10 | 117.0° | 120.0° |
| C22 | C23 | H11 | H12 | 119.3° | 120.0° |
| C22 | C23 | C24 | H13 | 180.0° | 60.0° |
| C22 | C23 | C24 | H14 | 60.0° | 60.0° |
| C22 | C23 | C24 | H15 | 60.0° | 180.0° |
| C22 | C21 | C20 | H7 | 120.6° | 120.0° |
| C22 | C21 | C20 | H8 | 120.6° | 120.0° |
| C22 | C21 | C20 | C19 | 142.6° | 180.0° |
| C22 | C21 | C20 | H5 | 22.4° | 60.0° |
| C22 | C21 | C20 | H6 | 97.3° | 60.0° |
| C22 | C21 | H7 | H8 | 118.1° | 120.0° |
| C21 | C22 | H9 | H10 | 117.0° | 120.0° |
| C21 | C22 | C23 | H11 | 42.5° | 60.0° |
| C21 | C22 | C23 | H12 | 77.0° | 60.0° |
| C21 | C20 | C19 | H5 | 120.2° | 120.0° |
| C21 | C20 | C19 | H6 | 120.2° | 120.0° |
| C21 | C20 | C19 | C18 | 178.3° | NaN° |
| C21 | C20 | C19 | H3 | 61.2° | 60.0° |
| C21 | C20 | C19 | H4 | 57.8° | 60.0° |
| C21 | C20 | H5 | H6 | 119.5° | 120.0° |
| C20 | C21 | H7 | H8 | 118.1° | 120.0° |
| C20 | C21 | C22 | H9 | 6.1° | 60.0° |
| C20 | C21 | C22 | H10 | 124.1° | 60.0° |
| C20 | C19 | C18 | H3 | 120.5° | 120.0° |
| C20 | C19 | C18 | H4 | 120.5° | 120.0° |
| C20 | C19 | C18 | C17 | 99.2° | 180.0° |
| C20 | C19 | C18 | H1 | 140.4° | 60.0° |
| C20 | C19 | C18 | H2 | 21.2° | 60.0° |
| C20 | C19 | H3 | H4 | 118.6° | 120.0° |
| C19 | C20 | H5 | H6 | 119.5° | 120.0° |
| C19 | C20 | C21 | H7 | 96.8° | 60.0° |
| C19 | C20 | C21 | H8 | 22.0° | 60.0° |
| C19 | C18 | C17 | H1 | 120.4° | 120.0° |
| C19 | C18 | C17 | H2 | 120.4° | 120.0° |
| C19 | C18 | C17 | O25 | 54.3° | 0.0° |
| C19 | C18 | C17 | N13 | 127.4° | 179.7° |
| C19 | C18 | H1 | H2 | 118.7° | 120.0° |
| C18 | C19 | H3 | H4 | 118.6° | 120.0° |
| C18 | C19 | C20 | H5 | 58.1° | 60.0° |
| C18 | C19 | C20 | H6 | 61.5° | 60.0° |
| C18 | C17 | O25 | N13 | 177.9° | 179.7° |
| C18 | C17 | N13 | C5 | 166.3° | 175.2° |
| C17 | C18 | H1 | H2 | 118.7° | 120.0° |
| C17 | C18 | C19 | H3 | 21.3° | 60.0° |
| C17 | C18 | C19 | H4 | 140.3° | 60.0° |
| C18 | C17 | N13 | H16 | 13.8° | 4.8° |
| O25 | C17 | N13 | C5 | 11.7° | 4.5° |
| O25 | C17 | C18 | H1 | 66.1° | 120.0° |
| O25 | C17 | C18 | H2 | 174.8° | 120.0° |
| O25 | C17 | N13 | H16 | 168.2° | 175.5° |
| C17 | N13 | C5 | H16 | 180.0° | 180.0° |
| C17 | N13 | C5 | C4 | 67.3° | 91.1° |
| C17 | N13 | C5 | C6 | 96.7° | 89.2° |
| N13 | C17 | C18 | H1 | 112.1° | 59.7° |
| N13 | C17 | C18 | H2 | 7.0° | 60.3° |
| I2 | C4 | C5 | N13 | 13.9° | 0.0° |
| I2 | C4 | C5 | C3 | 179.3° | 180.0° |
| I2 | C4 | C5 | C6 | 177.7° | 179.7° |
| I2 | C4 | C3 | C10 | 4.0° | 0.0° |
| I2 | C4 | C3 | C2 | 179.8° | 180.0° |
| N13 | C5 | C4 | C6 | 163.9° | 179.7° |
| N13 | C5 | C4 | C3 | 166.8° | 180.0° |
| N13 | C5 | C6 | I3 | 12.4° | 0.0° |
| N13 | C5 | C6 | C1 | 169.0° | 180.0° |
| C4 | C5 | C6 | I3 | 177.9° | 179.7° |
| C4 | C5 | C6 | C1 | 3.5° | 0.3° |
| C5 | C4 | C3 | C10 | 175.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | N13 | H16 | 112.7° | 88.9° |
| C6 | C5 | C4 | C3 | 3.0° | 0.3° |
| C5 | C6 | I3 | C1 | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 1.4° | 0.0° |
| C5 | C6 | C1 | C7 | 177.3° | 180.0° |
| C6 | C5 | N13 | H16 | 83.4° | 90.8° |
| C4 | C3 | C10 | C2 | 175.8° | 180.0° |
| C4 | C3 | C10 | O12 | 79.8° | 90.0° |
| C4 | C3 | C10 | O11 | 101.7° | 90.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.3° |
| C4 | C3 | C2 | I1 | 178.6° | 180.0° |
| I3 | C6 | C1 | C2 | 179.9° | 179.9° |
| I3 | C6 | C1 | C7 | 1.4° | 0.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.3° |
| C6 | C1 | C2 | C7 | 178.6° | 180.0° |
| C6 | C1 | C2 | I1 | 179.1° | 180.0° |
| C6 | C1 | C7 | O8 | 65.7° | 90.0° |
| C6 | C1 | C7 | O9 | 113.3° | 90.0° |
| C3 | C10 | O12 | O11 | 178.5° | 179.9° |
| C10 | C3 | C2 | C1 | 177.5° | 179.7° |
| C10 | C3 | C2 | I1 | 2.8° | 0.0° |
| C3 | C10 | O11 | H17 | 178.4° | 180.0° |
| C2 | C3 | C10 | O12 | 96.0° | 89.9° |
| C2 | C3 | C10 | O11 | 82.5° | 90.0° |
| C3 | C2 | C1 | I1 | 179.7° | 179.7° |
| C3 | C2 | C1 | C7 | 179.9° | 179.7° |
| O12 | C10 | O11 | H17 | 0.0° | 0.1° |
| C2 | C1 | C7 | O8 | 113.0° | 90.1° |
| C2 | C1 | C7 | O9 | 68.0° | 89.9° |
| C7 | C1 | C2 | I1 | 0.5° | 0.0° |
| C1 | C7 | O8 | O9 | 179.0° | 180.0° |
| C1 | C7 | O9 | H18 | 179.0° | 180.0° |
| O8 | C7 | O9 | H18 | 0.0° | 0.0° |
| H1 | C18 | C19 | H3 | 99.2° | 180.0° |
| H1 | C18 | C19 | H4 | 19.9° | 60.0° |
| H2 | C18 | C19 | H3 | 141.7° | 60.0° |
| H2 | C18 | C19 | H4 | 99.2° | 180.0° |
| H3 | C19 | C20 | H5 | 178.6° | 180.0° |
| H3 | C19 | C20 | H6 | 59.0° | 60.0° |
| H4 | C19 | C20 | H5 | 62.3° | 60.0° |
| H4 | C19 | C20 | H6 | 178.0° | 180.0° |
| H5 | C20 | C21 | H7 | 143.0° | 180.0° |
| H5 | C20 | C21 | H8 | 98.2° | 60.0° |
| H6 | C20 | C21 | H7 | 23.3° | 60.0° |
| H6 | C20 | C21 | H8 | 142.1° | 180.0° |
| H7 | C21 | C22 | H9 | 114.5° | 180.0° |
| H7 | C21 | C22 | H10 | 3.5° | 60.0° |
| H8 | C21 | C22 | H9 | 126.7° | 59.9° |
| H8 | C21 | C22 | H10 | 115.3° | NaN° |
| H9 | C22 | C23 | H11 | 163.5° | 180.0° |
| H9 | C22 | C23 | H12 | 44.0° | 60.0° |
| H10 | C22 | C23 | H11 | 78.4° | 60.0° |
| H10 | C22 | C23 | H12 | 162.1° | 180.0° |
| H11 | C23 | C24 | H13 | 59.7° | 180.0° |
| H11 | C23 | C24 | H14 | 60.3° | 60.0° |
| H11 | C23 | C24 | H15 | 179.7° | 60.0° |
| H12 | C23 | C24 | H13 | 59.8° | 60.0° |
| H12 | C23 | C24 | H14 | 179.8° | 180.0° |
| H12 | C23 | C24 | H15 | 60.2° | 60.0° |
| H13 | C24 | H14 | H15 | 120.0° | 120.0° |
