QUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | O30 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C9 | sing | 1.47Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O12 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O29 | sing | 1.36Å | 1.40Å | |
| C9 | C10 | sing | 1.42Å | 1.46Å | Aromatic |
| C9 | O13 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | doub | 1.36Å | 1.44Å | Aromatic |
| C10 | O27 | sing | 1.36Å | 1.42Å | |
| C11 | C14 | sing | 1.47Å | 1.41Å | Aromatic |
| C11 | O12 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | O24 | sing | 1.36Å | 1.41Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O23 | sing | 1.36Å | 1.40Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| O23 | HO3 | sing | 0.97Å | 0.95Å | |
| O24 | HO4 | sing | 0.97Å | 0.95Å | |
| O27 | HO7 | sing | 0.97Å | 0.95Å | |
| O29 | HO9 | sing | 0.97Å | 0.95Å | |
| O30 | HO0 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.1° | 120.1° |
| C2 | C1 | H1 | 119.0° | 120.0° |
| C1 | C2 | C3 | 121.6° | 119.5° |
| C1 | C2 | O30 | 115.6° | 120.2° |
| C6 | C1 | H1 | 117.9° | 119.9° |
| C1 | C6 | C5 | 114.7° | 120.7° |
| C1 | C6 | O29 | 126.4° | 119.7° |
| C3 | C2 | O30 | 122.8° | 120.2° |
| C2 | C3 | C4 | 112.4° | 120.2° |
| C2 | C3 | C9 | 128.1° | 121.3° |
| C2 | O30 | HO0 | 115.6° | 106.9° |
| C4 | C3 | C9 | 119.4° | 118.5° |
| C3 | C4 | C5 | 125.2° | 119.4° |
| C3 | C4 | O12 | 118.1° | 119.9° |
| C3 | C9 | C10 | 121.4° | 117.4° |
| C3 | C9 | O13 | 122.1° | 121.3° |
| C5 | C4 | O12 | 116.6° | 120.7° |
| C4 | C5 | C6 | 123.0° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | O12 | C11 | 125.1° | 122.3° |
| C6 | C5 | H5 | 117.7° | 120.0° |
| C5 | C6 | O29 | 118.9° | 119.7° |
| C6 | O29 | HO9 | 126.4° | 106.8° |
| C10 | C9 | O13 | 116.5° | 121.3° |
| C9 | C10 | C11 | 113.7° | 119.4° |
| C9 | C10 | O27 | 120.6° | 120.2° |
| C11 | C10 | O27 | 125.7° | 120.4° |
| C10 | C11 | C14 | 123.1° | 118.7° |
| C10 | C11 | O12 | 122.2° | 122.5° |
| C10 | O27 | HO7 | 120.7° | 106.9° |
| C14 | C11 | O12 | 114.6° | 118.8° |
| C11 | C14 | C15 | 127.6° | 120.1° |
| C11 | C14 | C19 | 115.8° | 120.1° |
| C15 | C14 | C19 | 116.5° | 119.9° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | C19 | C18 | 126.3° | 119.8° |
| C14 | C19 | H19 | 118.4° | 120.1° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C15 | C16 | H16 | 119.1° | 119.9° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | O24 | 120.1° | 119.9° |
| C18 | C17 | O24 | 120.2° | 119.9° |
| C17 | C18 | C19 | 116.9° | 120.0° |
| C17 | C18 | O23 | 124.9° | 120.0° |
| C17 | O24 | HO4 | 120.0° | 106.8° |
| C19 | C18 | O23 | 118.2° | 120.0° |
| C18 | C19 | H19 | 115.3° | 120.1° |
| C18 | O23 | HO3 | 124.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | O30 | 177.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C9 | 177.2° | 179.9° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | O29 | 178.1° | 180.0° |
| C1 | C2 | O30 | HO0 | 180.0° | 89.9° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C6 | C1 | C2 | O30 | 176.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.6° |
| C1 | C6 | C5 | O29 | 178.8° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C1 | C6 | O29 | HO9 | 179.9° | 90.0° |
| H1 | C1 | C2 | C3 | 179.3° | 179.9° |
| H1 | C1 | C2 | O30 | 3.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.4° | 179.8° |
| H1 | C1 | C6 | O29 | 1.9° | 0.1° |
| C2 | C3 | C4 | C9 | 177.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | O12 | 178.7° | 180.0° |
| C2 | C3 | C9 | C10 | 179.0° | 180.0° |
| C2 | C3 | C9 | O13 | 1.5° | 0.0° |
| C3 | C2 | O30 | HO0 | 2.3° | 89.9° |
| O30 | C2 | C3 | C4 | 177.2° | 179.9° |
| O30 | C2 | C3 | C9 | 0.3° | 0.0° |
| C3 | C4 | C5 | O12 | 178.6° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.5° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C4 | C3 | C9 | C10 | 2.2° | 0.1° |
| C4 | C3 | C9 | O13 | 175.2° | 180.0° |
| C3 | C4 | O12 | C11 | 0.0° | 0.0° |
| C9 | C3 | C4 | C5 | 177.1° | 179.7° |
| C9 | C3 | C4 | O12 | 1.5° | 0.0° |
| C3 | C9 | C10 | O13 | 177.6° | 179.9° |
| C3 | C9 | C10 | C11 | 1.4° | 0.1° |
| C3 | C9 | C10 | O27 | 179.1° | 179.9° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | O29 | 178.6° | 179.8° |
| C5 | C4 | O12 | C11 | 178.7° | 179.7° |
| O12 | C4 | C5 | C6 | 178.8° | 179.8° |
| O12 | C4 | C5 | H5 | 1.2° | 0.0° |
| C4 | O12 | C11 | C10 | 0.8° | 0.0° |
| C4 | O12 | C11 | C14 | 176.9° | 179.9° |
| C5 | C6 | O29 | HO9 | 1.3° | 90.3° |
| H5 | C5 | C6 | O29 | 1.3° | 0.0° |
| C9 | C10 | C11 | O27 | 179.4° | 180.0° |
| C9 | C10 | C11 | C14 | 177.5° | 180.0° |
| C9 | C10 | C11 | O12 | 0.0° | 0.1° |
| C9 | C10 | O27 | HO7 | 179.9° | 0.0° |
| O13 | C9 | C10 | C11 | 176.1° | 180.0° |
| O13 | C9 | C10 | O27 | 3.3° | 0.0° |
| C10 | C11 | C14 | O12 | 177.7° | 179.9° |
| C10 | C11 | C14 | C15 | 3.7° | 47.4° |
| C10 | C11 | C14 | C19 | 179.7° | 132.3° |
| C11 | C10 | O27 | HO7 | 0.5° | 180.0° |
| O27 | C10 | C11 | C14 | 3.1° | 0.1° |
| O27 | C10 | C11 | O12 | 179.4° | 180.0° |
| C11 | C14 | C15 | C19 | 175.9° | 179.8° |
| C11 | C14 | C15 | C16 | 176.0° | 180.0° |
| C11 | C14 | C15 | H15 | 4.1° | 0.0° |
| C11 | C14 | C19 | C18 | 176.3° | 179.7° |
| C11 | C14 | C19 | H19 | 3.8° | 0.2° |
| O12 | C11 | C14 | C15 | 174.0° | 132.5° |
| O12 | C11 | C14 | C19 | 2.0° | 47.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C15 | C14 | C19 | H19 | 179.8° | 179.9° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C19 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | C19 | C18 | C17 | 0.3° | 0.6° |
| C14 | C19 | C18 | H19 | 179.9° | 179.6° |
| C14 | C19 | C18 | O23 | 178.7° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | O24 | 180.0° | 179.9° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | C18 | O24 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | O23 | 178.7° | 180.0° |
| C16 | C17 | O24 | HO4 | 180.0° | 90.0° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | O24 | 0.0° | 0.1° |
| C17 | C18 | C19 | O23 | 179.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.7° | 179.9° |
| C17 | C18 | O23 | HO3 | 180.0° | 89.9° |
| C18 | C17 | O24 | HO4 | 0.1° | 90.1° |
| O24 | C17 | C18 | C19 | 179.9° | 179.8° |
| O24 | C17 | C18 | O23 | 1.2° | 0.1° |
| C19 | C18 | O23 | HO3 | 1.2° | 89.7° |
| O23 | C18 | C19 | H19 | 1.3° | 0.2° |
