J6O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | sing | 1.36Å | 1.35Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | C11 | sing | 1.36Å | 1.35Å | |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | O2 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| O2 | C7 | sing | 1.34Å | 1.37Å | |
| C9 | O1 | doub | 1.22Å | 1.26Å | |
| C9 | C8 | sing | 1.42Å | 1.40Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | |
| C7 | C6 | sing | 1.47Å | 1.47Å | |
| C8 | O5 | sing | 1.36Å | 1.38Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| O5 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | O6 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| O6 | C20 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | O7 | sing | 1.43Å | 1.43Å | |
| O10 | C17 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O12 | sing | 1.36Å | 1.36Å | |
| C4 | O11 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | O8 | sing | 1.43Å | 1.43Å | |
| C18 | O9 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| O10 | H13 | sing | 0.97Å | 0.95Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å | |
| O12 | H15 | sing | 0.97Å | 0.95Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å | |
| O8 | H19 | sing | 0.97Å | 0.95Å | |
| O9 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | C12 | 119.0° | 119.7° |
| O3 | C13 | C14 | 119.5° | 119.7° |
| C13 | O3 | H16 | 109.5° | 114.0° |
| C12 | C13 | C14 | 121.5° | 120.6° |
| C13 | C12 | C11 | 119.6° | 120.2° |
| C13 | C12 | H7 | 120.2° | 119.9° |
| C13 | C14 | C15 | 117.5° | 120.0° |
| C13 | C14 | H8 | 121.3° | 120.0° |
| C12 | C11 | O4 | 119.4° | 120.2° |
| C12 | C11 | C10 | 120.7° | 119.5° |
| C11 | C12 | H7 | 120.2° | 119.9° |
| C14 | C15 | C10 | 123.4° | 119.4° |
| C14 | C15 | O2 | 116.3° | 120.7° |
| C15 | C14 | H8 | 121.2° | 120.0° |
| O4 | C11 | C10 | 120.0° | 120.3° |
| C11 | O4 | H17 | 109.5° | 114.0° |
| C11 | C10 | C15 | 117.4° | 120.3° |
| C11 | C10 | C9 | 124.0° | 121.2° |
| C10 | C15 | O2 | 120.3° | 119.9° |
| C15 | C10 | C9 | 118.6° | 118.5° |
| C15 | O2 | C7 | 122.1° | 122.3° |
| C10 | C9 | O1 | 120.2° | 121.3° |
| C10 | C9 | C8 | 119.1° | 117.4° |
| O2 | C7 | C8 | 120.3° | 122.4° |
| O2 | C7 | C6 | 113.5° | 118.8° |
| O1 | C9 | C8 | 120.7° | 121.3° |
| C9 | C8 | C7 | 119.6° | 119.5° |
| C9 | C8 | O5 | 123.2° | 120.2° |
| C8 | C7 | C6 | 126.1° | 118.8° |
| C7 | C8 | O5 | 117.0° | 120.3° |
| C7 | C6 | C1 | 120.4° | 120.1° |
| C7 | C6 | C5 | 121.6° | 120.1° |
| C8 | O5 | C16 | 120.9° | 117.0° |
| C6 | C1 | C2 | 121.1° | 120.0° |
| C1 | C6 | C5 | 118.0° | 119.8° |
| C6 | C1 | H6 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.2° |
| C2 | C1 | H6 | 119.4° | 120.0° |
| C1 | C2 | H12 | 119.9° | 119.9° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C6 | C5 | H1 | 119.6° | 120.1° |
| O5 | C16 | O6 | 109.3° | 109.5° |
| O5 | C16 | C17 | 106.5° | 109.5° |
| O5 | C16 | H9 | 110.6° | 109.5° |
| O6 | C16 | C17 | 110.7° | 109.4° |
| C16 | O6 | C20 | 112.6° | 114.1° |
| O6 | C16 | H9 | 110.6° | 109.4° |
| C16 | C17 | O10 | 109.6° | 109.5° |
| C16 | C17 | C18 | 109.3° | 109.2° |
| C16 | C17 | H2 | 108.5° | 109.5° |
| C17 | C16 | H9 | 109.1° | 109.5° |
| O6 | C20 | C21 | 106.7° | 109.5° |
| O6 | C20 | C19 | 109.5° | 109.4° |
| O6 | C20 | H3 | 109.9° | 109.4° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | O12 | 121.4° | 119.9° |
| C3 | C2 | H12 | 120.0° | 119.9° |
| C21 | C20 | C19 | 112.7° | 109.5° |
| C20 | C21 | O7 | 111.3° | 109.5° |
| C21 | C20 | H3 | 109.1° | 109.5° |
| C20 | C21 | H4 | 109.0° | 109.5° |
| C20 | C21 | H5 | 109.0° | 109.5° |
| C20 | C19 | C18 | 109.9° | 109.2° |
| C20 | C19 | O8 | 109.5° | 109.5° |
| C19 | C20 | H3 | 108.9° | 109.5° |
| C20 | C19 | H11 | 108.5° | 109.5° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | O11 | 121.4° | 120.0° |
| C4 | C5 | H1 | 119.5° | 120.1° |
| O7 | C21 | H4 | 109.0° | 109.4° |
| O7 | C21 | H5 | 109.0° | 109.5° |
| C21 | O7 | H18 | 109.5° | 114.0° |
| O10 | C17 | C18 | 111.1° | 109.5° |
| O10 | C17 | H2 | 109.8° | 109.6° |
| C17 | O10 | H13 | 109.5° | 114.0° |
| C17 | C18 | C19 | 109.7° | 109.0° |
| C17 | C18 | O9 | 109.3° | 109.6° |
| C18 | C17 | H2 | 108.6° | 109.5° |
| C17 | C18 | H10 | 108.9° | 109.5° |
| C4 | C3 | O12 | 118.8° | 119.9° |
| C3 | C4 | O11 | 118.5° | 120.0° |
| C3 | O12 | H15 | 109.5° | 114.1° |
| C4 | O11 | H14 | 109.5° | 114.0° |
| C18 | C19 | O8 | 110.5° | 109.5° |
| C19 | C18 | O9 | 109.8° | 109.6° |
| C19 | C18 | H10 | 108.9° | 109.6° |
| C18 | C19 | H11 | 108.6° | 109.5° |
| O8 | C19 | H11 | 109.8° | 109.6° |
| C19 | O8 | H19 | 109.5° | 114.0° |
| O9 | C18 | H10 | 110.2° | 109.6° |
| C18 | O9 | H20 | 109.5° | 114.0° |
| H4 | C21 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | C12 | C14 | 179.9° | 179.5° |
| O3 | C13 | C12 | C11 | 180.0° | 180.0° |
| O3 | C13 | C14 | C15 | 179.9° | 180.0° |
| O3 | C13 | C12 | H7 | 0.1° | 0.5° |
| O3 | C13 | C14 | H8 | 0.1° | 0.5° |
| C13 | C12 | C11 | H7 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C13 | C12 | C11 | O4 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C12 | C13 | O3 | H16 | 180.0° | 90.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.5° |
| C13 | C14 | C15 | H8 | 180.0° | 179.5° |
| C13 | C14 | C15 | C10 | 0.1° | 0.0° |
| C13 | C14 | C15 | O2 | 179.8° | 179.2° |
| C14 | C13 | C12 | H7 | 179.9° | 180.0° |
| C14 | C13 | O3 | H16 | 0.0° | 89.5° |
| C12 | C11 | O4 | C10 | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.5° |
| C12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C12 | C11 | O4 | H17 | 179.9° | 90.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.5° |
| C14 | C15 | C10 | O2 | 179.8° | 179.2° |
| C14 | C15 | C10 | C9 | 180.0° | 180.0° |
| C14 | C15 | O2 | C7 | 179.2° | 179.7° |
| O4 | C11 | C10 | C15 | 179.9° | 179.5° |
| O4 | C11 | C10 | C9 | 0.2° | 0.0° |
| O4 | C11 | C12 | H7 | 0.2° | 0.4° |
| C11 | C10 | C15 | C9 | 179.9° | 179.5° |
| C11 | C10 | C15 | O2 | 179.9° | 179.7° |
| C11 | C10 | C9 | O1 | 0.4° | 0.0° |
| C11 | C10 | C9 | C8 | 178.8° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.5° |
| C10 | C11 | O4 | H17 | 0.3° | 90.0° |
| C10 | C15 | O2 | C7 | 0.9° | 0.5° |
| C15 | C10 | C9 | O1 | 179.5° | 179.5° |
| C15 | C10 | C9 | C8 | 1.3° | 0.4° |
| C10 | C15 | C14 | H8 | 180.0° | 179.5° |
| O2 | C15 | C10 | C9 | 0.2° | 0.8° |
| C15 | O2 | C7 | C8 | 2.8° | 0.0° |
| C15 | O2 | C7 | C6 | 179.3° | 179.7° |
| O2 | C15 | C14 | H8 | 0.2° | 0.3° |
| C10 | C9 | O1 | C8 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 3.1° | 0.1° |
| C10 | C9 | C8 | O5 | 177.7° | 180.0° |
| O2 | C7 | C8 | C9 | 3.9° | 0.3° |
| O2 | C7 | C8 | C6 | 176.0° | 179.6° |
| O2 | C7 | C8 | O5 | 178.8° | 179.8° |
| O2 | C7 | C6 | C1 | 28.7° | 47.8° |
| O2 | C7 | C6 | C5 | 150.5° | 132.2° |
| O1 | C9 | C8 | C7 | 177.7° | 179.9° |
| O1 | C9 | C8 | O5 | 3.1° | 0.0° |
| C9 | C8 | C7 | O5 | 174.9° | 179.9° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C9 | C8 | O5 | C16 | 45.2° | 66.0° |
| C8 | C7 | C6 | C1 | 155.0° | 131.9° |
| C8 | C7 | C6 | C5 | 25.7° | 48.2° |
| C7 | C8 | O5 | C16 | 140.1° | 114.1° |
| C6 | C7 | C8 | O5 | 5.1° | 0.1° |
| C7 | C6 | C1 | C5 | 179.2° | 180.0° |
| C7 | C6 | C1 | C2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C7 | C6 | C5 | H1 | 0.4° | 0.0° |
| C7 | C6 | C1 | H6 | 0.4° | 0.0° |
| C8 | O5 | C16 | O6 | 85.4° | 70.9° |
| C8 | O5 | C16 | C17 | 155.0° | 169.2° |
| C8 | O5 | C16 | H9 | 36.6° | 49.1° |
| C6 | C1 | C2 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H1 | 179.7° | 180.0° |
| C6 | C1 | C2 | H12 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H12 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | O12 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C6 | C5 | C4 | O11 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 179.6° | 180.0° |
| O5 | C16 | O6 | C17 | 116.9° | 120.0° |
| O5 | C16 | O6 | H9 | 122.0° | 120.0° |
| O5 | C16 | C17 | H9 | 119.4° | 120.1° |
| O5 | C16 | O6 | C20 | 179.5° | 178.9° |
| O5 | C16 | C17 | O10 | 114.0° | 62.5° |
| O5 | C16 | C17 | C18 | 124.0° | 177.6° |
| O5 | C16 | C17 | H2 | 5.8° | 57.7° |
| O6 | C16 | C17 | H9 | 121.9° | 119.9° |
| C16 | O6 | C20 | C21 | 179.9° | 178.9° |
| C16 | O6 | C20 | C19 | 57.8° | 61.1° |
| O6 | C16 | C17 | O10 | 127.3° | 177.5° |
| O6 | C16 | C17 | C18 | 5.3° | 57.6° |
| O6 | C16 | C17 | H2 | 112.9° | 62.3° |
| C16 | O6 | C20 | H3 | 61.7° | 58.9° |
| C17 | C16 | O6 | C20 | 63.6° | 61.1° |
| C16 | C17 | O10 | C18 | 120.9° | 119.7° |
| C16 | C17 | O10 | H2 | 119.0° | 120.1° |
| C16 | C17 | C18 | H2 | 118.1° | 119.9° |
| C16 | C17 | C18 | C19 | 52.9° | 57.0° |
| C16 | C17 | C18 | O9 | 67.6° | 176.8° |
| C16 | C17 | C18 | H10 | 172.0° | 63.0° |
| C16 | C17 | O10 | H13 | 180.0° | 60.3° |
| O6 | C20 | C21 | C19 | 120.2° | 120.0° |
| O6 | C20 | C21 | H3 | 118.7° | 120.0° |
| O6 | C20 | C19 | H3 | 120.2° | 120.0° |
| O6 | C20 | C21 | O7 | 178.4° | 65.1° |
| O6 | C20 | C19 | C18 | 4.1° | 57.6° |
| O6 | C20 | C19 | O8 | 125.6° | 62.3° |
| O6 | C20 | C21 | H4 | 58.1° | 175.0° |
| O6 | C20 | C21 | H5 | 61.4° | 55.0° |
| C20 | O6 | C16 | H9 | 57.5° | 58.8° |
| O6 | C20 | C19 | H11 | 114.5° | 177.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | O12 | 180.0° | 179.5° |
| C2 | C3 | C4 | O11 | 180.0° | 179.7° |
| C3 | C2 | C1 | H6 | 179.7° | 179.7° |
| C2 | C3 | O12 | H15 | 180.0° | 90.0° |
| C21 | C20 | C19 | H3 | 121.2° | 120.1° |
| C20 | C21 | O7 | H4 | 120.3° | 120.0° |
| C20 | C21 | O7 | H5 | 120.3° | 120.1° |
| C21 | C20 | C19 | C18 | 114.5° | 177.6° |
| C21 | C20 | C19 | O8 | 7.0° | 57.7° |
| C20 | C21 | H4 | H5 | 119.1° | 120.0° |
| C21 | C20 | C19 | H11 | 126.9° | 62.5° |
| C20 | C21 | O7 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | O7 | 58.2° | 175.0° |
| C20 | C19 | C18 | C17 | 58.0° | 56.9° |
| C20 | C19 | C18 | O8 | 121.0° | 119.9° |
| C20 | C19 | C18 | H11 | 118.6° | 119.9° |
| C20 | C19 | O8 | H11 | 119.1° | 120.2° |
| C20 | C19 | C18 | O9 | 62.1° | 176.8° |
| C19 | C20 | C21 | H4 | 62.1° | 55.0° |
| C19 | C20 | C21 | H5 | 178.4° | 65.0° |
| C20 | C19 | C18 | H10 | 177.2° | 62.9° |
| C20 | C19 | O8 | H19 | 180.0° | 180.0° |
| C5 | C4 | C3 | O11 | 180.0° | 179.8° |
| C5 | C4 | C3 | O12 | 180.0° | 180.0° |
| C5 | C4 | O11 | H14 | 180.0° | 90.0° |
| O7 | C21 | C20 | H3 | 62.9° | 54.9° |
| O7 | C21 | H4 | H5 | 119.2° | 119.9° |
| O10 | C17 | C18 | H2 | 120.8° | 120.2° |
| O10 | C17 | C18 | C19 | 68.1° | 176.9° |
| O10 | C17 | C18 | O9 | 171.4° | 63.2° |
| O10 | C17 | C16 | H9 | 5.4° | 57.6° |
| O10 | C17 | C18 | H10 | 51.0° | 57.0° |
| C17 | C18 | C19 | O9 | 120.2° | 119.9° |
| C17 | C18 | C19 | H10 | 119.1° | 119.9° |
| C17 | C18 | C19 | O8 | 179.0° | 62.9° |
| C17 | C18 | O9 | H10 | 119.6° | 120.2° |
| C18 | C17 | C16 | H9 | 116.6° | 62.3° |
| C17 | C18 | C19 | H11 | 60.5° | 176.9° |
| C18 | C17 | O10 | H13 | 59.1° | 179.9° |
| C17 | C18 | O9 | H20 | 180.0° | 60.0° |
| C3 | C4 | C5 | H1 | 179.8° | 179.8° |
| C4 | C3 | C2 | H12 | 179.9° | 179.8° |
| C3 | C4 | O11 | H14 | 0.0° | 90.2° |
| C4 | C3 | O12 | H15 | 0.0° | 90.5° |
| O12 | C3 | C4 | O11 | 0.0° | 0.2° |
| O12 | C3 | C2 | H12 | 0.0° | 0.2° |
| O11 | C4 | C5 | H1 | 0.2° | 0.0° |
| C18 | C19 | O8 | H11 | 119.7° | 120.2° |
| C19 | C18 | O9 | H10 | 119.9° | 120.2° |
| C19 | C18 | C17 | H2 | 171.1° | 62.9° |
| C18 | C19 | C20 | H3 | 124.3° | 62.4° |
| C18 | C19 | O8 | H19 | 58.8° | 60.3° |
| C19 | C18 | O9 | H20 | 59.5° | 179.6° |
| O8 | C19 | C18 | O9 | 58.8° | 57.0° |
| O8 | C19 | C20 | H3 | 114.2° | 177.8° |
| O8 | C19 | C18 | H10 | 61.9° | 177.2° |
| O9 | C18 | C17 | H2 | 50.6° | 57.0° |
| O9 | C18 | C19 | H11 | 179.3° | 63.2° |
| H2 | C17 | C16 | H9 | 125.2° | 177.8° |
| H2 | C17 | C18 | H10 | 69.8° | 177.2° |
| H2 | C17 | O10 | H13 | 61.0° | 59.8° |
| H3 | C20 | C21 | H4 | 176.8° | 65.1° |
| H3 | C20 | C21 | H5 | 57.4° | 175.0° |
| H3 | C20 | C19 | H11 | 5.7° | 57.6° |
| H4 | C21 | O7 | H18 | 59.7° | 60.0° |
| H5 | C21 | O7 | H18 | 59.7° | 59.9° |
| H6 | C1 | C2 | H12 | 0.3° | 0.0° |
| H10 | C18 | C19 | H11 | 58.6° | 57.0° |
| H10 | C18 | O9 | H20 | 60.4° | 60.2° |
| H11 | C19 | O8 | H19 | 61.0° | 59.8° |
