DYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.22Å | 1.21Å | |
| C19 | N20 | sing | 1.35Å | 1.37Å | |
| C19 | C18 | sing | 1.47Å | 1.42Å | |
| C27 | C26 | doub | 1.37Å | 1.37Å | Aromatic |
| C27 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C22 | C18 | sing | 1.47Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| C25 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| N17 | N16 | sing | 1.28Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.33Å | 1.33Å | Aromatic |
| C23 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| N16 | C12 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C31 | N30 | sing | 1.47Å | 1.43Å | |
| C10 | C9 | sing | 1.43Å | 1.42Å | |
| C10 | C15 | doub | 1.40Å | 1.36Å | Aromatic |
| N30 | C28 | sing | 1.37Å | 1.37Å | |
| N30 | C2 | sing | 1.46Å | 1.40Å | |
| O29 | C28 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | trip | 1.17Å | 1.20Å | |
| C28 | C6 | sing | 1.51Å | 1.50Å | |
| C2 | C4 | sing | 1.54Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C8 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C4 | sing | 1.54Å | 1.46Å | |
| C6 | O7 | sing | 1.43Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| N20 | H40 | sing | 0.97Å | 1.00Å | |
| N20 | H39 | sing | 0.97Å | 1.00Å | |
| O7 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | N20 | 126.2° | 120.0° |
| O21 | C19 | C18 | 120.6° | 119.9° |
| N20 | C19 | C18 | 113.2° | 120.0° |
| C19 | N20 | H40 | 120.0° | 120.0° |
| C19 | N20 | H39 | 120.0° | 120.0° |
| C19 | C18 | C22 | 128.4° | 126.9° |
| C19 | C18 | N17 | 119.8° | 126.8° |
| C26 | C27 | C22 | 115.4° | 118.1° |
| C27 | C26 | C25 | 119.9° | 119.5° |
| C27 | C26 | H42 | 120.1° | 120.3° |
| C26 | C27 | H43 | 122.3° | 121.0° |
| C27 | C22 | C18 | 135.8° | 135.8° |
| C27 | C22 | C23 | 120.1° | 119.7° |
| C22 | C27 | H43 | 122.3° | 120.9° |
| C26 | C25 | N24 | 126.1° | 121.7° |
| C26 | C25 | H41 | 116.9° | 119.1° |
| C25 | C26 | H42 | 120.0° | 120.3° |
| C18 | C22 | C23 | 104.1° | 104.6° |
| C22 | C18 | N17 | 111.8° | 106.2° |
| C22 | C23 | N24 | 125.4° | 119.7° |
| C22 | C23 | N16 | 107.3° | 105.8° |
| C18 | N17 | N16 | 105.8° | 112.0° |
| C25 | N24 | C23 | 113.0° | 121.4° |
| N24 | C25 | H41 | 116.9° | 119.2° |
| N17 | N16 | C23 | 111.0° | 111.4° |
| N17 | N16 | C12 | 118.0° | 124.3° |
| N24 | C23 | N16 | 127.3° | 134.5° |
| C23 | N16 | C12 | 131.0° | 124.3° |
| N16 | C12 | C11 | 118.1° | 120.0° |
| N16 | C12 | C13 | 122.9° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C12 | C11 | C10 | 119.8° | 119.8° |
| C12 | C11 | H35 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.2° |
| C12 | C13 | H36 | 119.8° | 119.9° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C11 | C10 | C15 | 120.9° | 119.8° |
| C10 | C11 | H35 | 120.1° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.2° |
| C13 | C14 | H37 | 120.0° | 119.9° |
| C14 | C13 | H36 | 119.7° | 119.9° |
| C31 | N30 | C28 | 124.2° | 123.9° |
| C31 | N30 | C2 | 122.4° | 124.3° |
| N30 | C31 | H45 | 109.5° | 109.4° |
| N30 | C31 | H46 | 109.4° | 109.4° |
| N30 | C31 | H44 | 109.5° | 109.5° |
| C9 | C10 | C15 | 119.3° | 120.1° |
| C10 | C9 | C8 | 178.7° | 179.9° |
| C10 | C15 | C14 | 119.9° | 119.9° |
| C10 | C15 | H38 | 120.1° | 120.0° |
| C28 | N30 | C2 | 113.4° | 111.8° |
| N30 | C28 | O29 | 127.1° | 125.0° |
| N30 | C28 | C6 | 107.4° | 110.5° |
| N30 | C2 | C4 | 105.8° | 107.2° |
| N30 | C2 | C3 | 118.1° | 119.3° |
| N30 | C2 | H1 | 120.2° | 117.3° |
| O29 | C28 | C6 | 125.5° | 124.5° |
| C15 | C14 | H37 | 120.0° | 119.9° |
| C14 | C15 | H38 | 120.1° | 120.1° |
| C9 | C8 | C6 | 173.9° | 180.0° |
| C28 | C6 | C8 | 109.3° | 110.2° |
| C28 | C6 | C4 | 105.5° | 105.8° |
| C28 | C6 | O7 | 114.5° | 110.2° |
| C4 | C2 | C3 | 60.3° | 59.8° |
| C2 | C4 | C6 | 107.9° | 104.8° |
| C2 | C4 | C3 | 60.8° | 59.8° |
| C2 | C4 | H5 | 118.7° | 122.2° |
| C4 | C2 | H1 | 118.6° | 120.7° |
| C2 | C3 | C4 | 58.9° | 60.3° |
| C2 | C3 | H32 | 120.2° | 117.4° |
| C2 | C3 | H33 | 120.2° | 117.5° |
| C3 | C2 | H1 | 118.0° | 118.9° |
| C8 | C6 | C4 | 112.9° | 110.2° |
| C8 | C6 | O7 | 111.9° | 110.2° |
| C4 | C6 | O7 | 102.6° | 110.2° |
| C6 | C4 | C3 | 117.7° | 118.3° |
| C6 | C4 | H5 | 119.1° | 117.7° |
| C6 | O7 | H34 | 109.5° | 114.0° |
| C3 | C4 | H5 | 118.3° | 119.7° |
| C4 | C3 | H32 | 120.2° | 117.5° |
| C4 | C3 | H33 | 120.2° | 117.5° |
| H32 | C3 | H33 | 109.5° | 115.5° |
| H45 | C31 | H46 | 109.5° | 109.5° |
| H45 | C31 | H44 | 109.5° | 109.5° |
| H46 | C31 | H44 | 109.5° | 109.5° |
| H40 | N20 | H39 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | N20 | C18 | 179.9° | 179.9° |
| O21 | C19 | C18 | C22 | 19.4° | 0.2° |
| O21 | C19 | C18 | N17 | 160.7° | 180.0° |
| O21 | C19 | N20 | H40 | 0.0° | 180.0° |
| O21 | C19 | N20 | H39 | 180.0° | 0.0° |
| N20 | C19 | C18 | C22 | 160.6° | 179.7° |
| N20 | C19 | C18 | N17 | 19.4° | 0.1° |
| C19 | N20 | H40 | H39 | 180.0° | 180.0° |
| C19 | C18 | C22 | C27 | 0.0° | 0.3° |
| C19 | C18 | C22 | N17 | 180.0° | 179.8° |
| C19 | C18 | C22 | C23 | 179.9° | 179.8° |
| C19 | C18 | N17 | N16 | 179.9° | 179.8° |
| C18 | C19 | N20 | H40 | 180.0° | 0.1° |
| C18 | C19 | N20 | H39 | 0.0° | 180.0° |
| C26 | C27 | C22 | H43 | 180.0° | 180.0° |
| C27 | C26 | C25 | H42 | 180.0° | 179.9° |
| C26 | C27 | C22 | C18 | 179.8° | 180.0° |
| C26 | C27 | C22 | C23 | 0.2° | 0.1° |
| C27 | C26 | C25 | N24 | 0.3° | 0.1° |
| C27 | C26 | C25 | H41 | 179.8° | 179.9° |
| C22 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C22 | C18 | C23 | 180.0° | 179.9° |
| C27 | C22 | C18 | N17 | 180.0° | 179.9° |
| C27 | C22 | C23 | N24 | 0.1° | 0.1° |
| C27 | C22 | C23 | N16 | 179.9° | 180.0° |
| C22 | C27 | C26 | H42 | 179.9° | 179.9° |
| C26 | C25 | N24 | H41 | 180.0° | 179.9° |
| C26 | C25 | N24 | C23 | 0.5° | 0.1° |
| C25 | C26 | C27 | H43 | 179.9° | 180.0° |
| C22 | C18 | N17 | N16 | 0.1° | 0.0° |
| C18 | C22 | C23 | N24 | 179.9° | 180.0° |
| C18 | C22 | C23 | N16 | 0.0° | 0.0° |
| C18 | C22 | C27 | H43 | 0.2° | 0.0° |
| C23 | C22 | C18 | N17 | 0.0° | 0.0° |
| C22 | C23 | N24 | C25 | 0.5° | 0.0° |
| C22 | C23 | N16 | N17 | 0.1° | 0.0° |
| C22 | C23 | N24 | N16 | 179.8° | 180.0° |
| C22 | C23 | N16 | C12 | 178.2° | 179.9° |
| C23 | C22 | C27 | H43 | 179.8° | 179.9° |
| C18 | N17 | N16 | C23 | 0.1° | 0.0° |
| C18 | N17 | N16 | C12 | 178.4° | 179.9° |
| C25 | N24 | C23 | N16 | 179.8° | 180.0° |
| N24 | C25 | C26 | H42 | 179.7° | 180.0° |
| N17 | N16 | C23 | N24 | 179.9° | 180.0° |
| N17 | N16 | C23 | C12 | 178.3° | 179.9° |
| N17 | N16 | C12 | C11 | 18.6° | 34.9° |
| N17 | N16 | C12 | C13 | 160.0° | 145.9° |
| N24 | C23 | N16 | C12 | 1.6° | 0.1° |
| C23 | N24 | C25 | H41 | 179.5° | 179.9° |
| C23 | N16 | C12 | C11 | 159.6° | 145.0° |
| C23 | N16 | C12 | C13 | 21.7° | 34.2° |
| N16 | C12 | C11 | C13 | 178.7° | 179.2° |
| N16 | C12 | C11 | C10 | 178.8° | 180.0° |
| N16 | C12 | C13 | C14 | 179.1° | 179.8° |
| N16 | C12 | C11 | H35 | 1.2° | 0.0° |
| N16 | C12 | C13 | H36 | 0.9° | 0.2° |
| C12 | C11 | C10 | H35 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.5° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.5° |
| C11 | C12 | C13 | H36 | 179.6° | 179.4° |
| C13 | C12 | C11 | C10 | 0.0° | 0.8° |
| C12 | C13 | C14 | H36 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H37 | 179.5° | 179.8° |
| C13 | C12 | C11 | H35 | 179.9° | 179.2° |
| C11 | C10 | C9 | C15 | 180.0° | 179.4° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 113.5° | 119.9° |
| C11 | C10 | C15 | H38 | 179.9° | 180.0° |
| C13 | C14 | C15 | C10 | 0.3° | 0.3° |
| C13 | C14 | C15 | H37 | 180.0° | 179.8° |
| C13 | C14 | C15 | H38 | 179.7° | 179.7° |
| C31 | N30 | C28 | C2 | 178.1° | 178.7° |
| C31 | N30 | C28 | O29 | 2.7° | 1.1° |
| C31 | N30 | C28 | C6 | 179.7° | 179.8° |
| C31 | N30 | C2 | C4 | 179.5° | 179.4° |
| C31 | N30 | C2 | C3 | 116.1° | 114.8° |
| C31 | N30 | C2 | H1 | 41.8° | 41.2° |
| N30 | C31 | H45 | H46 | 120.0° | 119.9° |
| N30 | C31 | H45 | H44 | 120.0° | 120.0° |
| N30 | C31 | H46 | H44 | 120.0° | 120.0° |
| C9 | C10 | C15 | C14 | 179.9° | 179.4° |
| C10 | C9 | C8 | C6 | 25.1° | 147.0° |
| C9 | C10 | C11 | H35 | 0.2° | 0.0° |
| C9 | C10 | C15 | H38 | 0.1° | 0.6° |
| C10 | C15 | C14 | H38 | 180.0° | 180.0° |
| C15 | C10 | C9 | C8 | 66.5° | 60.7° |
| C10 | C15 | C14 | H37 | 179.7° | 180.0° |
| C15 | C10 | C11 | H35 | 179.8° | 179.5° |
| N30 | C28 | O29 | C6 | 176.4° | 178.9° |
| C28 | N30 | C2 | C4 | 2.4° | 0.7° |
| C28 | N30 | C2 | C3 | 62.0° | 63.9° |
| N30 | C28 | C6 | C8 | 120.5° | 118.0° |
| N30 | C28 | C6 | C4 | 1.2° | 1.1° |
| N30 | C28 | C6 | O7 | 113.2° | 120.2° |
| C28 | N30 | C2 | H1 | 140.1° | 140.1° |
| C28 | N30 | C31 | H45 | 180.0° | 0.0° |
| C28 | N30 | C31 | H46 | 60.0° | 120.0° |
| C28 | N30 | C31 | H44 | 60.0° | 120.0° |
| C2 | N30 | C28 | O29 | 179.2° | 179.8° |
| C2 | N30 | C28 | C6 | 2.3° | 1.1° |
| N30 | C2 | C4 | C3 | 113.8° | 114.4° |
| N30 | C2 | C4 | H1 | 138.5° | 137.8° |
| N30 | C2 | C3 | H1 | 158.4° | 155.6° |
| N30 | C2 | C4 | C6 | 1.5° | 0.1° |
| N30 | C2 | C4 | H5 | 138.1° | 137.4° |
| N30 | C2 | C3 | H32 | 16.3° | 158.7° |
| N30 | C2 | C3 | H33 | 157.9° | 13.9° |
| C2 | N30 | C31 | H45 | 2.1° | 178.6° |
| C2 | N30 | C31 | H46 | 117.9° | 61.5° |
| C2 | N30 | C31 | H44 | 122.1° | 58.6° |
| O29 | C28 | C6 | C8 | 56.5° | 61.0° |
| O29 | C28 | C6 | C4 | 178.1° | 179.8° |
| O29 | C28 | C6 | O7 | 69.8° | 60.8° |
| C15 | C14 | C13 | H36 | 179.5° | 180.0° |
| C9 | C8 | C6 | C28 | 57.1° | 156.8° |
| C9 | C8 | C6 | C4 | 174.2° | 86.8° |
| C9 | C8 | C6 | O7 | 70.7° | 34.9° |
| C28 | C6 | C4 | C2 | 0.2° | 0.7° |
| C28 | C6 | C8 | C4 | 117.0° | 116.4° |
| C28 | C6 | C8 | O7 | 127.8° | 121.8° |
| C28 | C6 | C4 | O7 | 120.2° | 119.1° |
| C28 | C6 | C4 | C3 | 66.1° | 62.7° |
| C28 | C6 | C4 | H5 | 139.1° | 140.3° |
| C28 | C6 | O7 | H34 | 180.0° | 63.6° |
| C4 | C2 | C3 | H1 | 108.7° | 110.7° |
| C2 | C4 | C6 | C8 | 119.5° | 118.5° |
| C2 | C4 | C6 | C3 | 65.8° | 63.4° |
| C2 | C4 | C6 | H5 | 139.4° | 139.6° |
| C2 | C4 | C6 | O7 | 119.9° | 119.8° |
| C2 | C4 | C3 | H5 | 109.0° | 112.2° |
| C4 | C2 | C3 | H32 | 109.2° | 107.6° |
| C4 | C2 | C3 | H33 | 109.2° | 107.6° |
| C2 | C3 | H32 | H33 | 145.3° | 145.5° |
| C8 | C6 | C4 | O7 | 120.6° | 121.7° |
| C8 | C6 | C4 | C3 | 174.7° | 178.1° |
| C8 | C6 | C4 | H5 | 19.9° | 21.2° |
| C8 | C6 | O7 | H34 | 55.0° | 58.2° |
| C6 | C4 | C3 | H5 | 155.0° | 156.5° |
| C6 | C4 | C3 | H32 | 13.1° | 161.2° |
| C6 | C4 | C3 | H33 | 154.8° | 16.3° |
| C6 | C4 | C2 | H1 | 140.0° | 137.8° |
| C4 | C6 | O7 | H34 | 66.3° | 180.0° |
| O7 | C6 | C4 | C3 | 54.1° | 56.4° |
| O7 | C6 | C4 | H5 | 100.7° | 100.6° |
| C4 | C3 | H32 | H33 | 145.4° | 145.6° |
| H5 | C4 | C3 | H32 | 141.9° | 4.7° |
| H5 | C4 | C3 | H33 | 0.2° | 140.2° |
| H5 | C4 | C2 | H1 | 0.5° | 0.4° |
| H37 | C14 | C13 | H36 | 0.5° | 0.3° |
| H37 | C14 | C15 | H38 | 0.3° | 0.0° |
| H32 | C3 | C2 | H1 | 142.1° | 3.1° |
| H33 | C3 | C2 | H1 | 0.5° | 141.7° |
| H41 | C25 | C26 | H42 | 0.2° | 0.1° |
| H42 | C26 | C27 | H43 | 0.1° | 0.1° |
| H45 | C31 | H46 | H44 | 120.0° | 120.1° |
