6QQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C23 | sing | 1.74Å | 1.74Å | |
| C25 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N28 | C27 | trip | 1.14Å | 1.14Å | |
| C27 | C26 | sing | 1.43Å | 1.43Å | |
| C26 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.37Å | |
| C10 | N9 | doub | 1.32Å | 1.33Å | Aromatic |
| O11 | C12 | sing | 1.36Å | 1.37Å | |
| C8 | N9 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | O7 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| O7 | C6 | sing | 1.43Å | 1.44Å | |
| C12 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | O16 | sing | 1.44Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | B17 | sing | 1.56Å | 1.56Å | |
| O16 | B17 | sing | 1.38Å | 1.38Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | O3 | doub | 1.21Å | 1.21Å | |
| B17 | O19 | sing | 1.37Å | 1.37Å | |
| B17 | O18 | sing | 1.37Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C23 | C25 | 119.7° | 120.3° |
| CL1 | C23 | C10 | 121.1° | 120.4° |
| C23 | C25 | C26 | 119.3° | 118.4° |
| C25 | C23 | C10 | 119.2° | 119.4° |
| C23 | C25 | H17 | 120.3° | 120.8° |
| C25 | C26 | C27 | 121.1° | 120.5° |
| C25 | C26 | C8 | 118.5° | 119.0° |
| C26 | C25 | H17 | 120.4° | 120.8° |
| C23 | C10 | O11 | 122.2° | 119.4° |
| C23 | C10 | N9 | 119.2° | 121.1° |
| N28 | C27 | C26 | 178.6° | 180.0° |
| C27 | C26 | C8 | 120.4° | 120.5° |
| C26 | C8 | N9 | 119.2° | 120.5° |
| C26 | C8 | O7 | 120.8° | 119.8° |
| O11 | C10 | N9 | 118.6° | 119.5° |
| C10 | O11 | C12 | 115.7° | 118.0° |
| C10 | N9 | C8 | 124.5° | 121.7° |
| O11 | C12 | C13 | 120.3° | 120.0° |
| O11 | C12 | C22 | 120.3° | 120.1° |
| N9 | C8 | O7 | 120.0° | 119.8° |
| C8 | O7 | C6 | 122.0° | 117.0° |
| C12 | C13 | C14 | 119.9° | 119.8° |
| C13 | C12 | C22 | 119.4° | 119.9° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C13 | C14 | C15 | 132.0° | 133.5° |
| C13 | C14 | C20 | 120.7° | 120.1° |
| C14 | C13 | H13 | 120.0° | 120.2° |
| O7 | C6 | C5 | 109.1° | 109.5° |
| O7 | C6 | H8 | 109.6° | 109.4° |
| O7 | C6 | H9 | 109.6° | 109.5° |
| C12 | C22 | C21 | 120.4° | 120.0° |
| C12 | C22 | H16 | 119.8° | 120.0° |
| C15 | C14 | C20 | 107.2° | 106.3° |
| C14 | C15 | O16 | 108.4° | 106.5° |
| C14 | C15 | H10 | 109.8° | 110.0° |
| C14 | C15 | H11 | 109.8° | 110.2° |
| C14 | C20 | C21 | 119.2° | 120.2° |
| C14 | C20 | B17 | 107.2° | 106.2° |
| C15 | O16 | B17 | 109.6° | 106.0° |
| O16 | C15 | H10 | 109.7° | 110.0° |
| O16 | C15 | H11 | 109.7° | 110.0° |
| C6 | C5 | C4 | 109.5° | 109.5° |
| C6 | C5 | H6 | 109.5° | 109.5° |
| C6 | C5 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.6° | 109.4° |
| C5 | C6 | H9 | 109.6° | 109.5° |
| C22 | C21 | C20 | 120.4° | 119.9° |
| C22 | C21 | H12 | 119.8° | 120.1° |
| C21 | C22 | H16 | 119.8° | 120.0° |
| C5 | C4 | C2 | 112.1° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C5 | C4 | H5 | 108.8° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.5° |
| C4 | C2 | C1 | 119.1° | 120.0° |
| C4 | C2 | O3 | 121.5° | 120.0° |
| C2 | C4 | H4 | 108.8° | 109.5° |
| C2 | C4 | H5 | 108.8° | 109.5° |
| C21 | C20 | B17 | 133.6° | 133.5° |
| C20 | C21 | H12 | 119.8° | 120.0° |
| C20 | B17 | O16 | 107.3° | 105.9° |
| C20 | B17 | O19 | 105.6° | 110.1° |
| C20 | B17 | O18 | 115.6° | 110.2° |
| O16 | B17 | O19 | 109.6° | 110.1° |
| O16 | B17 | O18 | 110.9° | 110.1° |
| C1 | C2 | O3 | 119.5° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| O19 | B17 | O18 | 107.6° | 110.3° |
| B17 | O19 | H15 | 109.5° | 114.0° |
| B17 | O18 | H14 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C23 | C25 | C10 | 179.9° | 179.5° |
| CL1 | C23 | C25 | C26 | 180.0° | 179.8° |
| CL1 | C23 | C10 | O11 | 0.4° | 0.0° |
| CL1 | C23 | C10 | N9 | 179.7° | 179.9° |
| CL1 | C23 | C25 | H17 | 0.0° | 0.6° |
| C23 | C25 | C26 | H17 | 180.0° | 179.2° |
| C23 | C25 | C26 | C27 | 180.0° | 179.5° |
| C23 | C25 | C26 | C8 | 0.2° | 0.5° |
| C25 | C23 | C10 | O11 | 179.8° | 179.5° |
| C25 | C23 | C10 | N9 | 0.2° | 0.5° |
| C26 | C25 | C23 | C10 | 0.1° | 0.7° |
| C25 | C26 | C27 | N28 | 1.5° | 28.4° |
| C25 | C26 | C27 | C8 | 179.8° | 180.0° |
| C25 | C26 | C8 | N9 | 0.9° | 0.0° |
| C25 | C26 | C8 | O7 | 179.5° | 179.7° |
| C23 | C10 | O11 | N9 | 180.0° | 179.9° |
| C23 | C10 | O11 | C12 | 174.3° | 174.1° |
| C23 | C10 | N9 | C8 | 1.0° | 0.1° |
| C10 | C23 | C25 | H17 | 179.9° | 180.0° |
| N28 | C27 | C26 | C8 | 178.8° | 151.6° |
| C27 | C26 | C8 | N9 | 179.3° | 180.0° |
| C27 | C26 | C8 | O7 | 0.7° | 0.3° |
| C27 | C26 | C25 | H17 | 0.0° | 0.3° |
| C26 | C8 | N9 | C10 | 1.3° | 0.3° |
| C26 | C8 | N9 | O7 | 178.6° | 179.7° |
| C26 | C8 | O7 | C6 | 138.1° | 179.7° |
| C8 | C26 | C25 | H17 | 179.8° | 179.7° |
| O11 | C10 | N9 | C8 | 179.0° | 180.0° |
| C10 | O11 | C12 | C13 | 101.4° | 70.5° |
| C10 | O11 | C12 | C22 | 75.7° | 109.7° |
| N9 | C10 | O11 | C12 | 5.6° | 5.8° |
| C10 | N9 | C8 | O7 | 180.0° | 180.0° |
| O11 | C12 | C13 | C22 | 177.2° | 179.8° |
| O11 | C12 | C13 | C14 | 178.2° | 179.7° |
| O11 | C12 | C22 | C21 | 178.2° | 179.8° |
| O11 | C12 | C13 | H13 | 1.8° | 0.2° |
| O11 | C12 | C22 | H16 | 1.8° | 0.1° |
| N9 | C8 | O7 | C6 | 43.3° | 0.0° |
| C8 | O7 | C6 | C5 | 100.3° | 180.0° |
| C8 | O7 | C6 | H8 | 19.7° | 60.1° |
| C8 | O7 | C6 | H9 | 139.8° | 60.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 178.9° | 179.8° |
| C12 | C13 | C14 | C20 | 0.2° | 0.1° |
| C13 | C12 | C22 | C21 | 1.0° | 0.0° |
| C13 | C12 | C22 | H16 | 179.0° | 179.6° |
| C14 | C13 | C12 | C22 | 1.0° | 0.0° |
| C13 | C14 | C15 | C20 | 178.9° | 179.9° |
| C13 | C14 | C15 | O16 | 177.3° | 162.3° |
| C13 | C14 | C20 | C21 | 1.4° | 0.1° |
| C13 | C14 | C20 | B17 | 178.9° | 179.8° |
| C13 | C14 | C15 | H10 | 57.4° | 43.1° |
| C13 | C14 | C15 | H11 | 62.9° | 78.4° |
| O7 | C6 | C5 | H8 | 120.0° | 119.9° |
| O7 | C6 | C5 | H9 | 119.9° | 120.1° |
| O7 | C6 | C5 | C4 | 74.8° | 180.0° |
| O7 | C6 | C5 | H6 | 45.2° | 60.1° |
| O7 | C6 | C5 | H7 | 165.3° | 59.9° |
| O7 | C6 | H8 | H9 | 120.2° | 120.0° |
| C12 | C22 | C21 | H16 | 180.0° | 179.6° |
| C12 | C22 | C21 | C20 | 0.3° | 0.0° |
| C12 | C22 | C21 | H12 | 179.7° | 180.0° |
| C22 | C12 | C13 | H13 | 179.0° | 180.0° |
| C14 | C15 | O16 | H10 | 119.9° | 119.2° |
| C14 | C15 | O16 | H11 | 119.8° | 119.4° |
| C15 | C14 | C20 | C21 | 179.5° | 179.8° |
| C15 | C14 | C20 | B17 | 2.1° | 0.3° |
| C14 | C15 | O16 | B17 | 5.2° | 29.7° |
| C14 | C15 | H10 | H11 | 120.5° | 121.6° |
| C15 | C14 | C13 | H13 | 1.1° | 0.2° |
| C20 | C14 | C15 | O16 | 1.6° | 17.8° |
| C14 | C20 | C21 | C22 | 1.5° | 0.1° |
| C14 | C20 | C21 | B17 | 176.6° | 179.9° |
| C14 | C20 | B17 | O16 | 5.3° | 18.0° |
| C14 | C20 | B17 | O19 | 111.5° | 101.0° |
| C14 | C20 | B17 | O18 | 129.6° | 137.1° |
| C20 | C14 | C15 | H10 | 121.4° | 137.0° |
| C20 | C14 | C15 | H11 | 118.2° | 101.5° |
| C14 | C20 | C21 | H12 | 178.5° | 179.9° |
| C20 | C14 | C13 | H13 | 179.8° | 179.9° |
| C15 | O16 | B17 | C20 | 6.3° | 29.0° |
| C15 | O16 | B17 | O19 | 107.9° | 90.0° |
| C15 | O16 | B17 | O18 | 133.4° | 148.2° |
| O16 | C15 | H10 | H11 | 120.5° | 121.4° |
| C6 | C5 | C4 | H6 | 120.0° | 120.0° |
| C6 | C5 | C4 | H7 | 120.0° | 120.0° |
| C6 | C5 | C4 | C2 | 177.2° | 180.0° |
| C6 | C5 | C4 | H4 | 62.4° | 60.0° |
| C6 | C5 | C4 | H5 | 56.8° | 60.0° |
| C6 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.2° | 120.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | B17 | 178.1° | 179.8° |
| C5 | C4 | C2 | H4 | 120.4° | 120.0° |
| C5 | C4 | C2 | H5 | 120.4° | 120.0° |
| C5 | C4 | C2 | C1 | 167.4° | 180.0° |
| C5 | C4 | C2 | O3 | 13.0° | 0.0° |
| C5 | C4 | H4 | H5 | 118.8° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | C6 | H8 | 165.3° | 60.0° |
| C4 | C5 | C6 | H9 | 45.2° | 60.0° |
| C4 | C2 | C1 | O3 | 179.6° | 180.0° |
| C4 | C2 | C1 | H1 | 179.6° | 90.0° |
| C4 | C2 | C1 | H2 | 60.4° | 30.0° |
| C4 | C2 | C1 | H3 | 59.6° | 150.0° |
| C2 | C4 | H4 | H5 | 118.8° | 120.0° |
| C2 | C4 | C5 | H6 | 57.2° | 60.0° |
| C2 | C4 | C5 | H7 | 62.8° | 60.0° |
| C21 | C20 | B17 | O16 | 177.8° | 161.9° |
| C21 | C20 | B17 | O19 | 65.4° | 79.1° |
| C21 | C20 | B17 | O18 | 53.5° | 42.8° |
| C20 | C21 | C22 | H16 | 179.7° | 179.7° |
| C20 | B17 | O16 | O19 | 114.2° | 119.0° |
| C20 | B17 | O16 | O18 | 127.1° | 119.2° |
| C20 | B17 | O19 | O18 | 124.0° | 121.8° |
| B17 | C20 | C21 | H12 | 1.9° | 0.2° |
| C20 | B17 | O18 | H14 | 180.0° | 178.0° |
| C20 | B17 | O19 | H15 | 180.0° | 178.0° |
| O16 | B17 | O19 | O18 | 120.7° | 121.7° |
| B17 | O16 | C15 | H10 | 125.0° | 148.9° |
| B17 | O16 | C15 | H11 | 114.7° | 89.7° |
| O16 | B17 | O18 | H14 | 57.6° | 61.4° |
| O16 | B17 | O19 | H15 | 64.7° | 61.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | C2 | C4 | H4 | 47.0° | 60.0° |
| C1 | C2 | C4 | H5 | 72.2° | 60.0° |
| O3 | C2 | C1 | H1 | 0.0° | 90.0° |
| O3 | C2 | C1 | H2 | 120.0° | 150.0° |
| O3 | C2 | C1 | H3 | 120.0° | 30.1° |
| O3 | C2 | C4 | H4 | 133.4° | 120.0° |
| O3 | C2 | C4 | H5 | 107.4° | 120.0° |
| O19 | B17 | O18 | H14 | 62.2° | 60.3° |
| O18 | B17 | O19 | H15 | 56.0° | 60.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H6 | 177.5° | NaN° |
| H4 | C4 | C5 | H7 | 57.6° | 60.0° |
| H5 | C4 | C5 | H6 | 63.2° | 60.0° |
| H5 | C4 | C5 | H7 | 176.8° | 180.0° |
| H6 | C5 | C6 | H8 | 74.7° | 180.0° |
| H6 | C5 | C6 | H9 | 165.2° | 60.0° |
| H7 | C5 | C6 | H8 | 45.3° | 60.0° |
| H7 | C5 | C6 | H9 | 74.8° | 180.0° |
| H12 | C21 | C22 | H16 | 0.3° | 0.3° |
