PUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C13 | sing | 1.36Å | 1.30Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| O1 | C9 | sing | 1.43Å | 1.39Å | |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| C9 | C8 | sing | 1.51Å | 1.42Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.38Å | |
| C8 | C7 | doub | 1.34Å | 1.38Å | |
| O2 | C16 | sing | 1.43Å | 1.43Å | |
| O10 | C20 | sing | 1.43Å | 1.43Å | |
| O4 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.40Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | O6 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | O9 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.35Å | |
| O8 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| O6 | C17 | sing | 1.43Å | 1.45Å | |
| C17 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | O7 | sing | 1.43Å | 1.43Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C13 | C14 | 121.6° | 120.1° |
| O5 | C13 | C12 | 121.7° | 120.1° |
| C13 | O5 | HO5 | 109.5° | 114.0° |
| C14 | C13 | C12 | 116.6° | 119.8° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C14 | C15 | C10 | 119.3° | 120.1° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.1° |
| C12 | C11 | C10 | 119.1° | 120.1° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C12 | C11 | H11 | 120.4° | 119.9° |
| C15 | C10 | C11 | 117.3° | 120.1° |
| C15 | C10 | C9 | 120.4° | 120.0° |
| C10 | C15 | H15 | 120.3° | 120.0° |
| C11 | C10 | C9 | 122.3° | 119.9° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C10 | C9 | O1 | 116.0° | 109.2° |
| C10 | C9 | C8 | 124.8° | 109.3° |
| C10 | C9 | H2 | 91.5° | 109.2° |
| C9 | O1 | C6 | 119.4° | 117.2° |
| O1 | C9 | C8 | 119.1° | 110.6° |
| O1 | C9 | H2 | 91.6° | 109.3° |
| O1 | C6 | C1 | 118.6° | 121.3° |
| O1 | C6 | C5 | 120.7° | 118.9° |
| C9 | C8 | O2 | 127.8° | 120.1° |
| C9 | C8 | C7 | 117.3° | 119.9° |
| C8 | C9 | H2 | 91.5° | 109.2° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.7° | 119.8° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | O4 | 119.0° | 119.7° |
| C1 | C2 | C3 | 120.2° | 120.5° |
| C2 | C1 | H1 | 120.2° | 120.1° |
| C6 | C5 | C7 | 118.5° | 118.4° |
| C6 | C5 | C4 | 119.4° | 120.2° |
| O2 | C8 | C7 | 114.9° | 120.0° |
| C8 | O2 | C16 | 120.3° | 117.1° |
| C8 | C7 | C5 | 118.4° | 117.9° |
| C8 | C7 | H7 | 120.8° | 121.0° |
| O2 | C16 | C20 | 108.9° | 109.5° |
| O2 | C16 | O6 | 113.3° | 109.4° |
| O2 | C16 | H16 | 108.6° | 109.5° |
| O10 | C20 | C16 | 110.3° | 109.5° |
| O10 | C20 | C19 | 114.0° | 109.5° |
| C20 | O10 | HO10 | 109.5° | 114.0° |
| O10 | C20 | H20 | 108.6° | 109.6° |
| O4 | C2 | C3 | 120.8° | 119.7° |
| C2 | O4 | HO4 | 109.5° | 114.1° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C7 | C5 | C4 | 122.0° | 121.4° |
| C5 | C7 | H7 | 120.8° | 121.0° |
| C5 | C4 | C3 | 120.1° | 119.5° |
| C5 | C4 | O3 | 119.6° | 120.3° |
| C20 | C16 | O6 | 109.5° | 109.4° |
| C16 | C20 | C19 | 108.7° | 109.2° |
| C16 | C20 | H20 | 107.4° | 109.5° |
| C20 | C16 | H16 | 107.5° | 109.5° |
| C16 | O6 | C17 | 117.6° | 114.2° |
| O6 | C16 | H16 | 108.8° | 109.5° |
| C20 | C19 | O9 | 109.3° | 109.5° |
| C20 | C19 | C18 | 111.5° | 109.0° |
| C19 | C20 | H20 | 107.5° | 109.5° |
| C20 | C19 | H19 | 108.4° | 109.5° |
| O9 | C19 | C18 | 109.7° | 109.6° |
| O9 | C19 | H19 | 109.6° | 109.6° |
| C19 | O9 | HO9 | 109.5° | 114.0° |
| C19 | C18 | O8 | 107.6° | 109.5° |
| C19 | C18 | C17 | 115.2° | 109.2° |
| C18 | C19 | H19 | 108.3° | 109.6° |
| C19 | C18 | H18 | 108.6° | 109.5° |
| C3 | C4 | O3 | 120.3° | 120.2° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C4 | O3 | HO3 | 109.5° | 114.0° |
| O8 | C18 | C17 | 107.0° | 109.5° |
| O8 | C18 | H18 | 110.0° | 109.6° |
| C18 | O8 | HO8 | 109.5° | 114.0° |
| C18 | C17 | O6 | 115.2° | 109.4° |
| C18 | C17 | C21 | 112.2° | 109.5° |
| C17 | C18 | H18 | 108.3° | 109.5° |
| C18 | C17 | H17 | 107.7° | 109.5° |
| O6 | C17 | C21 | 104.5° | 109.5° |
| O6 | C17 | H17 | 108.9° | 109.5° |
| C17 | C21 | O7 | 111.4° | 109.4° |
| C21 | C17 | H17 | 108.1° | 109.5° |
| C17 | C21 | H211 | 109.0° | 109.5° |
| C17 | C21 | H212 | 109.0° | 109.4° |
| O7 | C21 | H211 | 109.0° | 109.5° |
| O7 | C21 | H212 | 109.0° | 109.5° |
| C21 | O7 | HO7 | 109.5° | 114.0° |
| H211 | C21 | H212 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C13 | C14 | C12 | 177.8° | 180.0° |
| O5 | C13 | C14 | C15 | 165.3° | 180.0° |
| O5 | C13 | C12 | C11 | 165.0° | 179.7° |
| O5 | C13 | C14 | H14 | 14.7° | 0.0° |
| O5 | C13 | C12 | H12 | 15.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 12.8° | 0.3° |
| C13 | C14 | C15 | C10 | 7.3° | 0.0° |
| C13 | C14 | C15 | H15 | 172.7° | 180.0° |
| C14 | C13 | O5 | HO5 | 180.0° | 90.0° |
| C14 | C13 | C12 | H12 | 167.3° | 180.0° |
| C12 | C13 | C14 | C15 | 12.5° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 6.8° | 0.6° |
| C12 | C13 | C14 | H14 | 167.5° | 180.0° |
| C12 | C13 | O5 | HO5 | 2.4° | 90.0° |
| C13 | C12 | C11 | H11 | 173.2° | 179.9° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 27.1° | 0.3° |
| C14 | C15 | C10 | C9 | 151.0° | 180.0° |
| C12 | C11 | C10 | C15 | 26.8° | 0.5° |
| C12 | C11 | C10 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | C9 | 151.2° | 179.7° |
| C15 | C10 | C11 | C9 | 178.0° | 179.8° |
| C15 | C10 | C9 | O1 | 11.0° | 139.0° |
| C15 | C10 | C9 | C8 | 163.7° | 99.9° |
| C10 | C15 | C14 | H14 | 172.7° | 180.0° |
| C15 | C10 | C11 | H11 | 153.2° | 180.0° |
| C15 | C10 | C9 | H2 | 103.4° | 19.5° |
| C11 | C10 | C9 | O1 | 167.0° | 40.8° |
| C11 | C10 | C9 | C8 | 18.3° | 80.3° |
| C11 | C10 | C15 | H15 | 152.9° | 179.7° |
| C10 | C11 | C12 | H12 | 173.2° | 179.7° |
| C11 | C10 | C9 | H2 | 74.6° | 160.3° |
| C10 | C9 | O1 | C8 | 175.0° | 120.3° |
| C10 | C9 | O1 | H2 | 92.4° | 119.4° |
| C10 | C9 | O1 | C6 | 171.7° | 72.2° |
| C10 | C9 | C8 | H2 | 92.9° | 119.4° |
| C10 | C9 | C8 | O2 | 25.7° | 91.0° |
| C10 | C9 | C8 | C7 | 152.2° | 88.7° |
| C9 | C10 | C15 | H15 | 29.1° | 0.0° |
| C9 | C10 | C11 | H11 | 28.8° | 0.2° |
| O1 | C9 | C8 | H2 | 92.6° | 120.3° |
| C9 | O1 | C6 | C1 | 171.6° | 146.2° |
| C9 | O1 | C6 | C5 | 6.9° | 33.4° |
| O1 | C9 | C8 | O2 | 159.8° | 148.7° |
| O1 | C9 | C8 | C7 | 22.3° | 31.6° |
| C6 | O1 | C9 | C8 | 3.2° | 48.1° |
| O1 | C6 | C1 | C5 | 178.5° | 179.6° |
| O1 | C6 | C1 | C2 | 177.9° | 179.7° |
| O1 | C6 | C5 | C7 | 2.0° | 0.4° |
| O1 | C6 | C5 | C4 | 179.5° | 179.7° |
| O1 | C6 | C1 | H1 | 2.1° | 0.1° |
| C6 | O1 | C9 | H2 | 95.9° | 168.4° |
| C9 | C8 | O2 | C7 | 178.0° | 179.7° |
| C9 | C8 | O2 | C16 | 141.2° | 179.7° |
| C9 | C8 | C7 | C5 | 31.4° | 0.8° |
| C9 | C8 | C7 | H7 | 148.7° | 179.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | O4 | 178.6° | 179.9° |
| C6 | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | C6 | C5 | C7 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C1 | C2 | O4 | C3 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C1 | C2 | C3 | H3 | 178.4° | 180.0° |
| C1 | C2 | O4 | HO4 | 180.0° | 90.0° |
| C6 | C5 | C7 | C8 | 21.5° | 16.4° |
| C6 | C5 | C7 | C4 | 178.4° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.1° |
| C6 | C5 | C4 | O3 | 179.9° | 180.0° |
| C6 | C5 | C7 | H7 | 158.6° | 163.6° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| O2 | C8 | C7 | C5 | 150.4° | 179.5° |
| C8 | O2 | C16 | C20 | 178.6° | 175.0° |
| C8 | O2 | C16 | O6 | 56.5° | 65.1° |
| C8 | O2 | C16 | H16 | 64.6° | 54.9° |
| O2 | C8 | C7 | H7 | 29.6° | 0.5° |
| O2 | C8 | C9 | H2 | 67.1° | 28.4° |
| C7 | C8 | O2 | C16 | 40.8° | 0.0° |
| C8 | C7 | C5 | H7 | 180.0° | 180.0° |
| C8 | C7 | C5 | C4 | 160.1° | 163.6° |
| C7 | C8 | C9 | H2 | 114.9° | 151.9° |
| O2 | C16 | C20 | O10 | 66.3° | 57.5° |
| O2 | C16 | C20 | O6 | 124.5° | 119.9° |
| O2 | C16 | C20 | H16 | 117.5° | 120.1° |
| O2 | C16 | O6 | H16 | 121.0° | 120.0° |
| O2 | C16 | C20 | C19 | 59.4° | 62.4° |
| O2 | C16 | O6 | C17 | 65.8° | 58.9° |
| O2 | C16 | C20 | H20 | 175.4° | 177.7° |
| O10 | C20 | C16 | C19 | 125.7° | 119.9° |
| O10 | C20 | C16 | H20 | 118.3° | 120.2° |
| O10 | C20 | C16 | O6 | 169.3° | 177.4° |
| O10 | C20 | C19 | H20 | 120.5° | 120.2° |
| O10 | C20 | C19 | O9 | 58.0° | 63.3° |
| O10 | C20 | C19 | C18 | 179.4° | 176.9° |
| O10 | C20 | C19 | H19 | 61.5° | 56.9° |
| O10 | C20 | C16 | H16 | 51.2° | 62.5° |
| O4 | C2 | C3 | C4 | 178.9° | 180.0° |
| O4 | C2 | C3 | H3 | 1.1° | 0.0° |
| O4 | C2 | C1 | H1 | 1.4° | 0.3° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O3 | 178.8° | 180.0° |
| C3 | C2 | O4 | HO4 | 0.5° | 90.0° |
| C3 | C2 | C1 | H1 | 178.1° | 179.7° |
| C7 | C5 | C4 | C3 | 179.7° | 180.0° |
| C7 | C5 | C4 | O3 | 1.5° | 0.0° |
| C5 | C4 | C3 | O3 | 178.8° | 179.9° |
| C4 | C5 | C7 | H7 | 19.9° | 16.4° |
| C5 | C4 | O3 | HO3 | 180.0° | 90.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C20 | C16 | O6 | H16 | 117.2° | 120.1° |
| C16 | C20 | C19 | H20 | 116.0° | 119.9° |
| C16 | C20 | C19 | O9 | 178.5° | 176.8° |
| C16 | C20 | C19 | C18 | 57.1° | 56.9° |
| C20 | C16 | O6 | C17 | 56.1° | 61.0° |
| C16 | C20 | O10 | HO10 | 180.0° | 60.1° |
| C16 | C20 | C19 | H19 | 62.1° | 63.0° |
| O6 | C16 | C20 | C19 | 65.1° | 57.5° |
| C16 | O6 | C17 | C18 | 37.6° | 61.1° |
| C16 | O6 | C17 | C21 | 161.2° | 178.9° |
| O6 | C16 | C20 | H20 | 51.0° | 62.4° |
| C16 | O6 | C17 | H17 | 83.4° | 58.9° |
| C20 | C19 | O9 | C18 | 122.5° | 119.5° |
| C20 | C19 | O9 | H19 | 118.7° | 120.2° |
| C20 | C19 | C18 | H19 | 119.2° | 119.9° |
| C20 | C19 | C18 | O8 | 158.8° | 176.9° |
| C20 | C19 | C18 | C17 | 39.5° | 57.0° |
| C19 | C20 | O10 | HO10 | 57.4° | 179.9° |
| C20 | C19 | O9 | HO9 | 180.0° | 60.0° |
| C20 | C19 | C18 | H18 | 82.2° | 62.9° |
| C19 | C20 | C16 | H16 | 176.9° | 177.6° |
| O9 | C19 | C18 | H19 | 119.6° | 120.3° |
| O9 | C19 | C18 | O8 | 80.0° | 63.3° |
| O9 | C19 | C18 | C17 | 160.7° | 176.8° |
| O9 | C19 | C20 | H20 | 62.5° | 56.9° |
| O9 | C19 | C18 | H18 | 39.0° | 56.9° |
| C19 | C18 | O8 | C17 | 124.4° | 119.7° |
| C19 | C18 | O8 | H18 | 118.2° | 120.2° |
| C19 | C18 | C17 | H18 | 121.8° | 119.9° |
| C19 | C18 | C17 | O6 | 28.4° | 57.6° |
| C19 | C18 | C17 | C21 | 147.8° | 177.6° |
| C18 | C19 | C20 | H20 | 58.9° | 63.0° |
| C18 | C19 | O9 | HO9 | 57.5° | 179.6° |
| C19 | C18 | O8 | HO8 | 180.0° | 59.9° |
| C19 | C18 | C17 | H17 | 93.3° | 62.4° |
| C3 | C4 | O3 | HO3 | 1.2° | 90.0° |
| O3 | C4 | C3 | H3 | 1.2° | 0.1° |
| O8 | C18 | C17 | H18 | 118.5° | 120.2° |
| O8 | C18 | C17 | O6 | 148.0° | 177.5° |
| O8 | C18 | C17 | C21 | 92.6° | 62.5° |
| O8 | C18 | C19 | H19 | 39.5° | 57.0° |
| O8 | C18 | C17 | H17 | 26.3° | 57.5° |
| C18 | C17 | O6 | C21 | 123.6° | 120.0° |
| C18 | C17 | O6 | H17 | 121.1° | 120.0° |
| C18 | C17 | C21 | H17 | 118.6° | 120.0° |
| C18 | C17 | C21 | O7 | 178.8° | 175.0° |
| C17 | C18 | C19 | H19 | 79.7° | 62.9° |
| C17 | C18 | O8 | HO8 | 55.6° | 179.7° |
| C18 | C17 | C21 | H211 | 58.5° | 65.0° |
| C18 | C17 | C21 | H212 | 60.9° | 55.0° |
| O6 | C17 | C21 | H17 | 115.9° | 120.0° |
| O6 | C17 | C21 | O7 | 53.4° | 65.1° |
| O6 | C17 | C18 | H18 | 93.4° | 62.3° |
| O6 | C17 | C21 | H211 | 66.9° | 54.9° |
| O6 | C17 | C21 | H212 | 173.7° | 175.0° |
| C17 | O6 | C16 | H16 | 173.3° | 178.9° |
| C17 | C21 | O7 | H211 | 120.3° | 120.0° |
| C17 | C21 | O7 | H212 | 120.3° | 119.9° |
| C21 | C17 | C18 | H18 | 26.0° | 57.7° |
| C17 | C21 | H211 | H212 | 119.1° | 120.0° |
| C17 | C21 | O7 | HO7 | 180.0° | 180.0° |
| O7 | C21 | C17 | H17 | 62.6° | 54.9° |
| O7 | C21 | H211 | H212 | 119.1° | 120.0° |
| HO10 | O10 | C20 | H20 | 62.5° | 60.0° |
| H20 | C20 | C19 | H19 | 178.0° | 177.1° |
| H20 | C20 | C16 | H16 | 67.0° | 57.7° |
| H19 | C19 | O9 | HO9 | 61.3° | 60.1° |
| H19 | C19 | C18 | H18 | 158.6° | 177.2° |
| H18 | C18 | O8 | HO8 | 61.8° | 60.2° |
| H18 | C18 | C17 | H17 | 144.8° | 177.7° |
| H17 | C17 | C21 | H211 | 177.1° | 175.0° |
| H17 | C17 | C21 | H212 | 57.7° | 65.0° |
| H211 | C21 | O7 | HO7 | 59.7° | 60.0° |
| H212 | C21 | O7 | HO7 | 59.7° | 60.1° |
| H15 | C15 | C14 | H14 | 7.4° | 0.0° |
| H12 | C12 | C11 | H11 | 6.8° | 0.2° |
