QD5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N05 | sing | 1.47Å | 1.45Å | |
| O08 | C07 | doub | 1.22Å | 1.23Å | |
| N05 | C07 | sing | 1.35Å | 1.33Å | |
| C07 | C09 | sing | 1.47Å | 1.50Å | |
| C09 | C10 | doub | 1.39Å | 1.37Å | |
| C09 | C34 | sing | 1.46Å | 1.50Å | |
| O35 | C34 | doub | 1.22Å | 1.22Å | |
| C10 | C12 | sing | 1.41Å | 1.46Å | |
| C34 | N15 | sing | 1.35Å | 1.40Å | |
| C12 | C36 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.35Å | |
| N15 | C13 | sing | 1.34Å | 1.37Å | |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| N38 | C36 | sing | 1.35Å | 1.34Å | |
| N38 | C40 | sing | 1.47Å | 1.46Å | |
| C36 | O37 | doub | 1.22Å | 1.23Å | |
| C42 | C40 | sing | 1.53Å | 1.47Å | |
| C42 | C45 | sing | 1.53Å | 1.49Å | |
| C40 | C45 | sing | 1.53Å | 1.47Å | |
| C16 | C19 | sing | 1.51Å | 1.52Å | |
| C20 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C33 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C31 | sing | 1.46Å | 1.44Å | Aromatic |
| C33 | C26 | doub | 1.41Å | 1.41Å | Aromatic |
| C31 | C29 | doub | 1.34Å | 1.36Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | N27 | sing | 1.38Å | 1.37Å | Aromatic |
| C29 | N27 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| N05 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N27 | H12 | sing | 0.97Å | 1.00Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| N38 | H15 | sing | 0.97Å | 1.00Å | |
| C40 | H16 | sing | 1.09Å | 1.10Å | |
| C42 | H17 | sing | 1.09Å | 1.10Å | |
| C42 | H18 | sing | 1.09Å | 1.10Å | |
| C45 | H19 | sing | 1.09Å | 1.10Å | |
| C45 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N05 | C07 | 122.0° | 120.0° |
| N05 | C01 | H6 | 109.5° | 109.5° |
| N05 | C01 | H7 | 109.5° | 109.4° |
| N05 | C01 | H8 | 109.5° | 109.5° |
| C01 | N05 | H9 | 119.0° | 120.0° |
| O08 | C07 | N05 | 121.1° | 120.0° |
| O08 | C07 | C09 | 120.9° | 120.0° |
| N05 | C07 | C09 | 117.7° | 120.0° |
| C07 | N05 | H9 | 119.0° | 120.0° |
| C07 | C09 | C10 | 120.3° | 120.8° |
| C07 | C09 | C34 | 121.2° | 120.8° |
| C10 | C09 | C34 | 118.4° | 118.5° |
| C09 | C10 | C12 | 121.4° | 118.7° |
| C09 | C10 | H1 | 119.3° | 120.6° |
| C09 | C34 | O35 | 122.5° | 120.1° |
| C09 | C34 | N15 | 117.0° | 119.7° |
| O35 | C34 | N15 | 120.4° | 120.2° |
| C10 | C12 | C36 | 125.1° | 119.9° |
| C10 | C12 | C13 | 118.1° | 120.2° |
| C12 | C10 | H1 | 119.3° | 120.6° |
| C34 | N15 | C13 | 121.9° | 121.3° |
| C34 | N15 | C16 | 118.6° | 119.4° |
| C36 | C12 | C13 | 116.8° | 119.9° |
| C12 | C36 | N38 | 120.8° | 120.0° |
| C12 | C36 | O37 | 118.6° | 120.0° |
| C12 | C13 | N15 | 123.1° | 121.6° |
| C12 | C13 | H2 | 118.4° | 119.2° |
| C13 | N15 | C16 | 119.1° | 119.4° |
| N15 | C13 | H2 | 118.5° | 119.2° |
| N15 | C16 | C19 | 106.9° | 109.5° |
| N15 | C16 | H10 | 110.1° | 109.5° |
| N15 | C16 | H11 | 110.1° | 109.5° |
| C36 | N38 | C40 | 120.4° | 120.0° |
| N38 | C36 | O37 | 120.5° | 120.0° |
| C36 | N38 | H15 | 119.8° | 120.0° |
| N38 | C40 | C42 | 117.7° | 117.5° |
| N38 | C40 | C45 | 118.9° | 117.5° |
| C40 | N38 | H15 | 119.8° | 120.1° |
| N38 | C40 | H16 | 116.2° | 115.6° |
| C40 | C42 | C45 | 59.7° | 60.0° |
| C42 | C40 | C45 | 60.7° | 60.0° |
| C42 | C40 | H16 | 116.0° | 117.5° |
| C40 | C42 | H17 | 120.0° | 117.5° |
| C40 | C42 | H18 | 120.0° | 117.5° |
| C42 | C45 | C40 | 59.7° | 60.0° |
| C45 | C42 | H17 | 120.1° | 117.6° |
| C45 | C42 | H18 | 120.1° | 117.5° |
| C42 | C45 | H19 | 120.1° | 117.5° |
| C42 | C45 | H20 | 120.0° | 117.4° |
| C45 | C40 | H16 | 115.9° | 117.4° |
| C40 | C45 | H19 | 120.1° | 117.5° |
| C40 | C45 | H20 | 120.0° | 117.5° |
| C16 | C19 | C20 | 120.6° | 120.1° |
| C16 | C19 | C33 | 121.7° | 120.1° |
| C19 | C16 | H10 | 110.1° | 109.5° |
| C19 | C16 | H11 | 110.1° | 109.5° |
| C19 | C20 | C22 | 122.4° | 120.5° |
| C20 | C19 | C33 | 117.5° | 119.8° |
| C19 | C20 | H3 | 118.8° | 119.7° |
| C20 | C22 | C24 | 120.5° | 120.7° |
| C22 | C20 | H3 | 118.8° | 119.8° |
| C20 | C22 | H4 | 119.8° | 119.7° |
| C19 | C33 | C31 | 134.2° | 134.0° |
| C19 | C33 | C26 | 119.6° | 119.9° |
| C22 | C24 | C26 | 118.6° | 119.8° |
| C24 | C22 | H4 | 119.7° | 119.7° |
| C22 | C24 | H5 | 120.7° | 120.1° |
| C31 | C33 | C26 | 106.2° | 106.0° |
| C33 | C31 | C29 | 107.2° | 107.0° |
| C33 | C31 | H14 | 126.4° | 126.5° |
| C33 | C26 | C24 | 121.3° | 119.3° |
| C33 | C26 | N27 | 107.8° | 107.2° |
| C31 | C29 | N27 | 109.8° | 109.9° |
| C31 | C29 | H13 | 125.1° | 125.1° |
| C29 | C31 | H14 | 126.4° | 126.5° |
| C24 | C26 | N27 | 130.9° | 133.5° |
| C26 | C24 | H5 | 120.7° | 120.1° |
| C26 | N27 | C29 | 108.9° | 109.9° |
| C26 | N27 | H12 | 125.5° | 125.0° |
| C29 | N27 | H12 | 125.5° | 125.1° |
| N27 | C29 | H13 | 125.1° | 125.0° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H17 | C42 | H18 | 109.5° | 115.5° |
| H19 | C45 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N05 | C07 | O08 | 3.5° | 5.1° |
| C01 | N05 | C07 | H9 | 180.0° | 180.0° |
| C01 | N05 | C07 | C09 | 177.0° | 174.8° |
| N05 | C01 | H6 | H7 | 120.0° | 120.0° |
| N05 | C01 | H6 | H8 | 120.0° | 120.0° |
| N05 | C01 | H7 | H8 | 120.0° | 119.9° |
| O08 | C07 | N05 | C09 | 173.5° | 179.9° |
| O08 | C07 | C09 | C10 | 3.5° | 5.7° |
| O08 | C07 | C09 | C34 | 172.2° | 174.2° |
| O08 | C07 | N05 | H9 | 176.5° | 174.9° |
| N05 | C07 | C09 | C10 | 177.0° | 174.2° |
| N05 | C07 | C09 | C34 | 1.3° | 5.8° |
| C07 | N05 | C01 | H6 | 180.0° | 60.0° |
| C07 | N05 | C01 | H7 | 60.0° | 60.0° |
| C07 | N05 | C01 | H8 | 60.0° | 180.0° |
| C07 | C09 | C10 | C34 | 175.8° | 179.9° |
| C07 | C09 | C34 | O35 | 4.2° | 0.0° |
| C07 | C09 | C10 | C12 | 177.0° | 179.9° |
| C07 | C09 | C34 | N15 | 179.0° | 179.9° |
| C07 | C09 | C10 | H1 | 3.0° | 0.2° |
| C09 | C07 | N05 | H9 | 3.0° | 5.2° |
| C10 | C09 | C34 | O35 | 180.0° | 180.0° |
| C09 | C10 | C12 | H1 | 180.0° | 179.7° |
| C10 | C09 | C34 | N15 | 3.2° | 0.0° |
| C09 | C10 | C12 | C36 | 179.1° | 179.7° |
| C09 | C10 | C12 | C13 | 0.2° | 0.2° |
| C09 | C34 | O35 | N15 | 176.6° | 180.0° |
| C34 | C09 | C10 | C12 | 1.2° | 0.0° |
| C09 | C34 | N15 | C13 | 4.0° | 0.2° |
| C09 | C34 | N15 | C16 | 176.2° | 179.7° |
| C34 | C09 | C10 | H1 | 178.8° | 179.7° |
| O35 | C34 | N15 | C13 | 179.2° | 179.8° |
| O35 | C34 | N15 | C16 | 7.0° | 0.3° |
| C10 | C12 | C36 | C13 | 178.9° | 180.0° |
| C10 | C12 | C13 | N15 | 0.5° | 0.5° |
| C10 | C12 | C36 | N38 | 24.2° | 0.0° |
| C10 | C12 | C36 | O37 | 157.8° | 180.0° |
| C10 | C12 | C13 | H2 | 179.5° | 180.0° |
| C34 | N15 | C13 | C12 | 2.7° | 0.5° |
| C34 | N15 | C13 | C16 | 172.2° | 180.0° |
| C34 | N15 | C16 | C19 | 89.2° | 84.7° |
| C34 | N15 | C13 | H2 | 177.3° | 180.0° |
| C34 | N15 | C16 | H10 | 151.2° | 35.3° |
| C34 | N15 | C16 | H11 | 30.4° | 155.3° |
| C36 | C12 | C13 | N15 | 178.5° | 179.5° |
| C12 | C36 | N38 | O37 | 178.0° | 179.9° |
| C12 | C36 | N38 | C40 | 180.0° | 180.0° |
| C36 | C12 | C10 | H1 | 0.9° | 0.0° |
| C36 | C12 | C13 | H2 | 1.5° | 0.0° |
| C12 | C36 | N38 | H15 | 0.1° | 0.0° |
| C12 | C13 | N15 | H2 | 180.0° | 179.5° |
| C12 | C13 | N15 | C16 | 174.9° | 179.5° |
| C13 | C12 | C36 | N38 | 156.9° | 180.0° |
| C13 | C12 | C36 | O37 | 21.1° | 0.1° |
| C13 | C12 | C10 | H1 | 179.8° | 179.9° |
| C13 | N15 | C16 | C19 | 83.3° | 95.3° |
| C13 | N15 | C16 | H10 | 36.3° | 144.6° |
| C13 | N15 | C16 | H11 | 157.1° | 24.6° |
| N15 | C16 | C19 | H10 | 119.6° | 120.0° |
| N15 | C16 | C19 | H11 | 119.6° | 120.0° |
| N15 | C16 | C19 | C20 | 73.4° | 100.2° |
| N15 | C16 | C19 | C33 | 100.6° | 79.8° |
| C16 | N15 | C13 | H2 | 5.1° | 0.0° |
| N15 | C16 | H10 | H11 | 121.2° | 120.0° |
| C36 | N38 | C40 | H15 | 180.0° | 180.0° |
| C36 | N38 | C40 | C42 | 176.7° | 136.4° |
| C36 | N38 | C40 | C45 | 113.3° | 155.0° |
| C36 | N38 | C40 | H16 | 32.7° | 9.3° |
| C40 | N38 | C36 | O37 | 1.9° | 0.0° |
| N38 | C40 | C42 | C45 | 109.3° | 107.5° |
| N38 | C40 | C42 | H16 | 144.2° | 145.1° |
| N38 | C40 | C45 | H16 | 146.0° | 145.0° |
| N38 | C40 | C42 | H17 | 0.1° | 0.1° |
| N38 | C40 | C42 | H18 | 141.3° | 145.0° |
| N38 | C40 | C45 | H19 | 1.9° | 145.0° |
| N38 | C40 | C45 | H20 | 143.2° | 0.1° |
| O37 | C36 | N38 | H15 | 178.1° | 180.0° |
| C40 | C42 | C45 | H17 | 109.4° | 107.5° |
| C40 | C42 | C45 | H18 | 109.4° | 107.5° |
| C42 | C40 | C45 | H16 | 106.6° | 107.5° |
| C42 | C40 | N38 | H15 | 3.2° | 43.6° |
| C40 | C42 | H17 | H18 | 144.9° | 145.6° |
| C40 | C42 | C45 | H19 | 109.4° | 107.5° |
| C40 | C42 | C45 | H20 | 109.4° | 107.5° |
| C45 | C42 | H17 | H18 | 144.9° | 145.7° |
| C42 | C45 | H19 | H20 | 144.9° | 145.7° |
| C45 | C40 | N38 | H15 | 66.8° | 25.0° |
| C40 | C45 | H19 | H20 | 144.9° | 145.7° |
| C16 | C19 | C20 | C33 | 174.2° | 180.0° |
| C16 | C19 | C20 | C22 | 177.1° | 180.0° |
| C16 | C19 | C33 | C31 | 5.3° | 0.0° |
| C16 | C19 | C33 | C26 | 177.0° | 180.0° |
| C16 | C19 | C20 | H3 | 2.9° | 0.3° |
| C19 | C16 | H10 | H11 | 121.2° | 120.0° |
| C19 | C20 | C22 | H3 | 180.0° | 179.7° |
| C19 | C20 | C22 | C24 | 1.4° | 0.0° |
| C20 | C19 | C33 | C31 | 179.4° | 180.0° |
| C20 | C19 | C33 | C26 | 2.9° | 0.0° |
| C19 | C20 | C22 | H4 | 178.6° | 180.0° |
| C20 | C19 | C16 | H10 | 167.0° | 19.8° |
| C20 | C19 | C16 | H11 | 46.2° | 139.8° |
| C22 | C20 | C19 | C33 | 2.9° | 0.0° |
| C20 | C22 | C24 | H4 | 180.0° | 180.0° |
| C20 | C22 | C24 | C26 | 0.1° | 0.0° |
| C20 | C22 | C24 | H5 | 179.9° | 179.9° |
| C19 | C33 | C31 | C26 | 177.9° | 180.0° |
| C19 | C33 | C31 | C29 | 178.1° | 180.0° |
| C19 | C33 | C26 | C24 | 1.5° | 0.0° |
| C19 | C33 | C26 | N27 | 178.4° | 180.0° |
| C33 | C19 | C20 | H3 | 177.1° | 179.7° |
| C33 | C19 | C16 | H10 | 19.1° | 160.2° |
| C33 | C19 | C16 | H11 | 139.8° | 40.2° |
| C19 | C33 | C31 | H14 | 1.9° | 0.0° |
| C22 | C24 | C26 | C33 | 0.1° | 0.0° |
| C22 | C24 | C26 | H5 | 180.0° | 179.9° |
| C22 | C24 | C26 | N27 | 180.0° | 180.0° |
| C24 | C22 | C20 | H3 | 178.6° | 179.7° |
| C33 | C31 | C29 | H14 | 180.0° | 180.0° |
| C31 | C33 | C26 | C24 | 179.8° | 180.0° |
| C31 | C33 | C26 | N27 | 0.2° | 0.0° |
| C33 | C31 | C29 | N27 | 0.3° | 0.1° |
| C33 | C31 | C29 | H13 | 179.7° | 179.9° |
| C26 | C33 | C31 | C29 | 0.2° | 0.1° |
| C33 | C26 | C24 | N27 | 179.9° | 179.9° |
| C33 | C26 | N27 | C29 | 0.0° | 0.0° |
| C33 | C26 | C24 | H5 | 179.9° | 179.9° |
| C33 | C26 | N27 | H12 | 180.0° | 179.9° |
| C26 | C33 | C31 | H14 | 179.7° | 180.0° |
| C31 | C29 | N27 | C26 | 0.2° | 0.0° |
| C31 | C29 | N27 | H13 | 180.0° | 179.9° |
| C31 | C29 | N27 | H12 | 179.8° | 179.9° |
| C24 | C26 | N27 | C29 | 179.9° | 179.9° |
| C26 | C24 | C22 | H4 | 179.9° | 180.0° |
| C24 | C26 | N27 | H12 | 0.1° | 0.1° |
| C26 | N27 | C29 | H12 | 180.0° | 179.9° |
| N27 | C26 | C24 | H5 | 0.1° | 0.1° |
| C26 | N27 | C29 | H13 | 179.8° | 179.9° |
| N27 | C29 | C31 | H14 | 179.7° | 180.0° |
| H3 | C20 | C22 | H4 | 1.4° | 0.3° |
| H4 | C22 | C24 | H5 | 0.1° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | N05 | H9 | 0.0° | 120.0° |
| H7 | C01 | N05 | H9 | 120.0° | 120.0° |
| H8 | C01 | N05 | H9 | 120.0° | 0.0° |
| H12 | N27 | C29 | H13 | 0.2° | 0.0° |
| H13 | C29 | C31 | H14 | 0.3° | 0.1° |
| H15 | N38 | C40 | H16 | 147.3° | 170.7° |
| H16 | C40 | C42 | H17 | 144.1° | 145.0° |
| H16 | C40 | C42 | H18 | 2.8° | 0.1° |
| H16 | C40 | C45 | H19 | 144.1° | 0.0° |
| H16 | C40 | C45 | H20 | 2.8° | 145.0° |
| H17 | C42 | C45 | H19 | 0.0° | 145.0° |
| H17 | C42 | C45 | H20 | 141.3° | 0.0° |
| H18 | C42 | C45 | H19 | 141.2° | 0.0° |
| H18 | C42 | C45 | H20 | 0.0° | 145.0° |
