QW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N38 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| N38 | C36 | sing | 1.36Å | 1.36Å | Aromatic |
| C40 | C34 | doub | 1.39Å | 1.42Å | Aromatic |
| C40 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | sing | 1.41Å | 1.37Å | Aromatic |
| C36 | C35 | doub | 1.36Å | 1.38Å | Aromatic |
| C42 | C44 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C35 | sing | 1.47Å | 1.40Å | Aromatic |
| C33 | C46 | doub | 1.39Å | 1.44Å | Aromatic |
| C35 | C26 | sing | 1.47Å | 1.53Å | |
| C44 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | C47 | sing | 1.51Å | 1.52Å | |
| N31 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| N31 | C29 | sing | 1.33Å | 1.31Å | Aromatic |
| C26 | N27 | sing | 1.36Å | 1.34Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| N27 | C28 | sing | 1.39Å | 1.32Å | Aromatic |
| C28 | C24 | sing | 1.46Å | 1.53Å | |
| C03 | O02 | sing | 1.43Å | 1.40Å | |
| C24 | O25 | doub | 1.22Å | 1.18Å | |
| C24 | C21 | sing | 1.48Å | 1.53Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| O02 | C01 | sing | 1.36Å | 1.40Å | |
| C21 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | O08 | sing | 1.36Å | 1.40Å | |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| O08 | C09 | sing | 1.43Å | 1.40Å | |
| O14 | C15 | sing | 1.43Å | 1.40Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C36 | H13 | sing | 1.08Å | 1.08Å | |
| C40 | H14 | sing | 1.08Å | 1.08Å | |
| C42 | H15 | sing | 1.08Å | 1.08Å | |
| C44 | H16 | sing | 1.08Å | 1.08Å | |
| C47 | H17 | sing | 1.09Å | 1.10Å | |
| C47 | H18 | sing | 1.09Å | 1.10Å | |
| C47 | H19 | sing | 1.09Å | 1.10Å | |
| N27 | H20 | sing | 0.97Å | 1.00Å | |
| N38 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | N38 | C36 | 107.6° | 110.4° |
| N38 | C34 | C40 | 129.6° | 133.3° |
| N38 | C34 | C33 | 109.0° | 107.4° |
| C34 | N38 | H22 | 126.2° | 124.8° |
| N38 | C36 | C35 | 109.1° | 109.7° |
| N38 | C36 | H13 | 125.4° | 125.2° |
| C36 | N38 | H22 | 126.2° | 124.8° |
| C34 | C40 | C42 | 120.3° | 120.0° |
| C40 | C34 | C33 | 121.4° | 119.4° |
| C34 | C40 | H14 | 119.9° | 120.0° |
| C40 | C42 | C44 | 119.1° | 120.6° |
| C42 | C40 | H14 | 119.8° | 120.0° |
| C40 | C42 | H15 | 120.4° | 119.7° |
| C34 | C33 | C35 | 106.8° | 105.9° |
| C34 | C33 | C46 | 117.7° | 120.0° |
| C36 | C35 | C33 | 107.5° | 106.5° |
| C36 | C35 | C26 | 120.5° | 126.8° |
| C35 | C36 | H13 | 125.4° | 125.1° |
| C42 | C44 | C46 | 121.0° | 120.3° |
| C44 | C42 | H15 | 120.4° | 119.6° |
| C42 | C44 | H16 | 119.5° | 119.9° |
| C35 | C33 | C46 | 135.5° | 134.0° |
| C33 | C35 | C26 | 132.0° | 126.7° |
| C33 | C46 | C44 | 120.5° | 119.7° |
| C33 | C46 | C47 | 123.2° | 120.1° |
| C35 | C26 | N31 | 123.3° | 125.5° |
| C35 | C26 | N27 | 129.5° | 125.5° |
| C44 | C46 | C47 | 116.3° | 120.2° |
| C46 | C44 | H16 | 119.5° | 119.9° |
| C46 | C47 | H17 | 109.5° | 109.5° |
| C46 | C47 | H18 | 109.5° | 109.5° |
| C46 | C47 | H19 | 109.5° | 109.5° |
| C26 | N31 | C29 | 108.7° | 109.9° |
| N31 | C26 | N27 | 107.2° | 109.0° |
| N31 | C29 | C28 | 107.8° | 108.1° |
| N31 | C29 | H12 | 126.1° | 126.0° |
| C26 | N27 | C28 | 108.5° | 106.8° |
| C26 | N27 | H20 | 125.7° | 126.6° |
| C29 | C28 | N27 | 107.8° | 106.3° |
| C29 | C28 | C24 | 124.8° | 126.8° |
| C28 | C29 | H12 | 126.1° | 126.0° |
| N27 | C28 | C24 | 127.3° | 126.9° |
| C28 | N27 | H20 | 125.7° | 126.6° |
| C28 | C24 | O25 | 118.8° | 120.0° |
| C28 | C24 | C21 | 122.0° | 120.0° |
| C03 | O02 | C01 | 113.6° | 117.0° |
| O02 | C03 | H1 | 109.5° | 109.5° |
| O02 | C03 | H2 | 109.5° | 109.5° |
| O02 | C03 | H3 | 109.4° | 109.5° |
| O25 | C24 | C21 | 119.1° | 120.0° |
| C24 | C21 | C22 | 121.4° | 120.0° |
| C24 | C21 | C19 | 119.2° | 120.0° |
| C21 | C22 | C01 | 120.2° | 119.9° |
| C22 | C21 | C19 | 119.4° | 119.9° |
| C21 | C22 | H11 | 119.9° | 120.1° |
| C22 | C01 | O02 | 119.9° | 120.0° |
| C22 | C01 | C07 | 120.2° | 120.0° |
| C01 | C22 | H11 | 119.9° | 120.0° |
| O02 | C01 | C07 | 119.9° | 120.0° |
| C21 | C19 | C13 | 120.5° | 119.9° |
| C21 | C19 | H10 | 119.8° | 120.0° |
| C01 | C07 | C13 | 119.8° | 120.1° |
| C01 | C07 | O08 | 120.3° | 119.9° |
| C19 | C13 | C07 | 120.0° | 120.1° |
| C19 | C13 | O14 | 120.4° | 120.0° |
| C13 | C19 | H10 | 119.7° | 120.1° |
| C13 | C07 | O08 | 119.9° | 119.9° |
| C07 | C13 | O14 | 119.6° | 120.0° |
| C07 | O08 | C09 | 114.9° | 117.0° |
| C13 | O14 | C15 | 113.7° | 117.0° |
| O08 | C09 | H4 | 109.5° | 109.4° |
| O08 | C09 | H5 | 109.4° | 109.5° |
| O08 | C09 | H6 | 109.5° | 109.5° |
| O14 | C15 | H7 | 109.5° | 109.5° |
| O14 | C15 | H8 | 109.5° | 109.5° |
| O14 | C15 | H9 | 109.5° | 109.5° |
| H1 | C03 | H2 | 109.5° | 109.5° |
| H1 | C03 | H3 | 109.5° | 109.4° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H4 | C09 | H6 | 109.4° | 109.5° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H17 | C47 | H18 | 109.5° | 109.5° |
| H17 | C47 | H19 | 109.4° | 109.5° |
| H18 | C47 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | N38 | C36 | H22 | 180.0° | 179.7° |
| N38 | C34 | C40 | C33 | 180.0° | 179.9° |
| N38 | C34 | C40 | C42 | 180.0° | 179.9° |
| C34 | N38 | C36 | C35 | 0.2° | 0.5° |
| N38 | C34 | C33 | C35 | 0.3° | 0.1° |
| N38 | C34 | C33 | C46 | 179.9° | 179.7° |
| C34 | N38 | C36 | H13 | 179.8° | 180.0° |
| N38 | C34 | C40 | H14 | 0.0° | 0.1° |
| C36 | N38 | C34 | C40 | 179.9° | 179.8° |
| C36 | N38 | C34 | C33 | 0.1° | 0.3° |
| N38 | C36 | C35 | H13 | 180.0° | 179.6° |
| N38 | C36 | C35 | C33 | 0.3° | 0.4° |
| N38 | C36 | C35 | C26 | 179.8° | 179.6° |
| C34 | C40 | C42 | H14 | 180.0° | 180.0° |
| C34 | C40 | C42 | C44 | 0.0° | 0.0° |
| C40 | C34 | C33 | C35 | 179.7° | 180.0° |
| C40 | C34 | C33 | C46 | 0.1° | 0.2° |
| C34 | C40 | C42 | H15 | 180.0° | 180.0° |
| C40 | C34 | N38 | H22 | 0.1° | 0.1° |
| C42 | C40 | C34 | C33 | 0.0° | 0.1° |
| C40 | C42 | C44 | H15 | 180.0° | 180.0° |
| C40 | C42 | C44 | C46 | 0.1° | 0.2° |
| C40 | C42 | C44 | H16 | 180.0° | 180.0° |
| C34 | C33 | C35 | C36 | 0.4° | 0.2° |
| C34 | C33 | C35 | C46 | 179.5° | 179.7° |
| C34 | C33 | C35 | C26 | 179.8° | 179.8° |
| C34 | C33 | C46 | C44 | 0.2° | 0.5° |
| C34 | C33 | C46 | C47 | 180.0° | 179.8° |
| C33 | C34 | C40 | H14 | 180.0° | 179.9° |
| C33 | C34 | N38 | H22 | 179.9° | 180.0° |
| C36 | C35 | C33 | C26 | 179.4° | 180.0° |
| C36 | C35 | C33 | C46 | 179.8° | 180.0° |
| C36 | C35 | C26 | N31 | 18.3° | 171.7° |
| C36 | C35 | C26 | N27 | 160.2° | 8.0° |
| C35 | C36 | N38 | H22 | 179.8° | 179.8° |
| C42 | C44 | C46 | C33 | 0.2° | 0.5° |
| C42 | C44 | C46 | H16 | 180.0° | 179.8° |
| C42 | C44 | C46 | C47 | 180.0° | 179.7° |
| C44 | C42 | C40 | H14 | 180.0° | 180.0° |
| C35 | C33 | C46 | C44 | 179.6° | 179.8° |
| C35 | C33 | C46 | C47 | 0.5° | 0.0° |
| C33 | C35 | C26 | N31 | 161.0° | 8.3° |
| C33 | C35 | C26 | N27 | 20.5° | 172.0° |
| C33 | C35 | C36 | H13 | 179.7° | 180.0° |
| C46 | C33 | C35 | C26 | 0.7° | 0.0° |
| C33 | C46 | C44 | C47 | 179.9° | 179.8° |
| C33 | C46 | C44 | H16 | 179.9° | 179.7° |
| C33 | C46 | C47 | H17 | 89.9° | 82.5° |
| C33 | C46 | C47 | H18 | 150.1° | 157.5° |
| C33 | C46 | C47 | H19 | 30.1° | 37.6° |
| C35 | C26 | N31 | N27 | 178.8° | 179.7° |
| C35 | C26 | N31 | C29 | 179.6° | 179.7° |
| C35 | C26 | N27 | C28 | 179.4° | 180.0° |
| C26 | C35 | C36 | H13 | 0.2° | 0.0° |
| C35 | C26 | N27 | H20 | 0.6° | 0.0° |
| C46 | C44 | C42 | H15 | 179.9° | 179.8° |
| C44 | C46 | C47 | H17 | 89.9° | 97.3° |
| C44 | C46 | C47 | H18 | 30.1° | 22.7° |
| C44 | C46 | C47 | H19 | 150.1° | 142.6° |
| C47 | C46 | C44 | H16 | 0.0° | 0.1° |
| C46 | C47 | H17 | H18 | 120.0° | 120.0° |
| C46 | C47 | H17 | H19 | 120.0° | 120.0° |
| C46 | C47 | H18 | H19 | 120.0° | 119.9° |
| C26 | N31 | C29 | C28 | 0.5° | 0.2° |
| N31 | C26 | N27 | C28 | 0.6° | 0.2° |
| C26 | N31 | C29 | H12 | 179.5° | 179.7° |
| N31 | C26 | N27 | H20 | 179.3° | 179.7° |
| C29 | N31 | C26 | N27 | 0.7° | 0.0° |
| N31 | C29 | C28 | H12 | 180.0° | 180.0° |
| N31 | C29 | C28 | N27 | 0.1° | 0.4° |
| N31 | C29 | C28 | C24 | 179.7° | 180.0° |
| C26 | N27 | C28 | C29 | 0.3° | 0.4° |
| C26 | N27 | C28 | H20 | 180.0° | 179.9° |
| C26 | N27 | C28 | C24 | 179.2° | 180.0° |
| C29 | C28 | N27 | C24 | 179.5° | 179.6° |
| C29 | C28 | C24 | O25 | 11.4° | 170.0° |
| C29 | C28 | C24 | C21 | 168.9° | 10.0° |
| C29 | C28 | N27 | H20 | 179.7° | 179.6° |
| N27 | C28 | C24 | O25 | 168.0° | 9.6° |
| N27 | C28 | C24 | C21 | 11.7° | 170.4° |
| N27 | C28 | C29 | H12 | 179.9° | 179.6° |
| C28 | C24 | O25 | C21 | 179.7° | 180.0° |
| C28 | C24 | C21 | C22 | 24.3° | 30.2° |
| C28 | C24 | C21 | C19 | 156.2° | 149.8° |
| C24 | C28 | C29 | H12 | 0.4° | 0.0° |
| C24 | C28 | N27 | H20 | 0.8° | 0.0° |
| C03 | O02 | C01 | C22 | 42.6° | 0.3° |
| C03 | O02 | C01 | C07 | 137.0° | 180.0° |
| O02 | C03 | H1 | H2 | 120.0° | 120.0° |
| O02 | C03 | H1 | H3 | 120.0° | 120.0° |
| O02 | C03 | H2 | H3 | 120.0° | 120.1° |
| O25 | C24 | C21 | C22 | 155.9° | 149.8° |
| O25 | C24 | C21 | C19 | 23.5° | 30.2° |
| C24 | C21 | C22 | C19 | 179.5° | 180.0° |
| C24 | C21 | C22 | C01 | 179.9° | 180.0° |
| C24 | C21 | C19 | C13 | 180.0° | 180.0° |
| C24 | C21 | C19 | H10 | 0.0° | 0.1° |
| C24 | C21 | C22 | H11 | 0.1° | 0.0° |
| C21 | C22 | C01 | H11 | 180.0° | 180.0° |
| C21 | C22 | C01 | O02 | 179.9° | 179.7° |
| C21 | C22 | C01 | C07 | 0.5° | 0.0° |
| C22 | C21 | C19 | C13 | 0.5° | 0.0° |
| C22 | C21 | C19 | H10 | 179.5° | 179.9° |
| C22 | C01 | O02 | C07 | 179.6° | 179.7° |
| C01 | C22 | C21 | C19 | 0.4° | 0.0° |
| C22 | C01 | C07 | C13 | 0.6° | 0.0° |
| C22 | C01 | C07 | O08 | 179.9° | 180.0° |
| O02 | C01 | C07 | C13 | 179.8° | 179.7° |
| O02 | C01 | C07 | O08 | 0.5° | 0.3° |
| C01 | O02 | C03 | H1 | 180.0° | 60.0° |
| C01 | O02 | C03 | H2 | 60.0° | 60.0° |
| C01 | O02 | C03 | H3 | 60.0° | 180.0° |
| O02 | C01 | C22 | H11 | 0.1° | 0.3° |
| C21 | C19 | C13 | H10 | 180.0° | 179.9° |
| C21 | C19 | C13 | C07 | 0.6° | 0.0° |
| C21 | C19 | C13 | O14 | 179.9° | 180.0° |
| C19 | C21 | C22 | H11 | 179.6° | 180.0° |
| C01 | C07 | C13 | C19 | 0.6° | 0.0° |
| C01 | C07 | C13 | O08 | 179.3° | 180.0° |
| C01 | C07 | C13 | O14 | 179.9° | 180.0° |
| C01 | C07 | O08 | C09 | 85.8° | 90.0° |
| C07 | C01 | C22 | H11 | 179.5° | 180.0° |
| C19 | C13 | C07 | O14 | 179.5° | 180.0° |
| C19 | C13 | C07 | O08 | 179.9° | 179.9° |
| C19 | C13 | O14 | C15 | 11.4° | 0.0° |
| C13 | C07 | O08 | C09 | 94.9° | 90.0° |
| C07 | C13 | O14 | C15 | 169.1° | 180.0° |
| C07 | C13 | C19 | H10 | 179.4° | 179.9° |
| O08 | C07 | C13 | O14 | 0.6° | 0.0° |
| C07 | O08 | C09 | H4 | 180.0° | 60.0° |
| C07 | O08 | C09 | H5 | 60.0° | 180.0° |
| C07 | O08 | C09 | H6 | 60.0° | 60.0° |
| C13 | O14 | C15 | H7 | 180.0° | 60.0° |
| C13 | O14 | C15 | H8 | 60.0° | 60.0° |
| C13 | O14 | C15 | H9 | 60.0° | 180.0° |
| O14 | C13 | C19 | H10 | 0.1° | 0.1° |
| O08 | C09 | H4 | H5 | 120.0° | 120.0° |
| O08 | C09 | H4 | H6 | 120.0° | 120.0° |
| O08 | C09 | H5 | H6 | 120.0° | 120.0° |
| O14 | C15 | H7 | H8 | 120.0° | 120.0° |
| O14 | C15 | H7 | H9 | 120.0° | 120.0° |
| O14 | C15 | H8 | H9 | 120.0° | 120.0° |
| H1 | C03 | H2 | H3 | 120.0° | 119.9° |
| H4 | C09 | H5 | H6 | 120.0° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H13 | C36 | N38 | H22 | 0.2° | 0.3° |
| H14 | C40 | C42 | H15 | 0.0° | 0.0° |
| H15 | C42 | C44 | H16 | 0.0° | 0.0° |
| H17 | C47 | H18 | H19 | 120.0° | 120.0° |
