J3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C12 | doub | 1.22Å | 1.22Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.74Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C5 | sing | 1.43Å | 1.45Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | O1 | sing | 1.34Å | 1.32Å | |
| C4 | O2 | doub | 1.21Å | 1.20Å | |
| O1 | C2 | sing | 1.45Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | C13 | 121.4° | 120.0° |
| O4 | C12 | C11 | 121.5° | 120.0° |
| C15 | C14 | C13 | 120.4° | 119.9° |
| C14 | C15 | C16 | 119.2° | 120.1° |
| C15 | C14 | H2 | 119.8° | 120.0° |
| C14 | C15 | H11 | 120.4° | 119.9° |
| C14 | C13 | C12 | 127.9° | 120.2° |
| C14 | C13 | C18 | 118.8° | 119.7° |
| C13 | C14 | H2 | 119.8° | 120.1° |
| C13 | C12 | C11 | 117.1° | 120.0° |
| C12 | C13 | C18 | 113.2° | 120.1° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C12 | C11 | C19 | 120.9° | 120.1° |
| C11 | C10 | C9 | 120.7° | 119.9° |
| C10 | C11 | C19 | 118.5° | 119.8° |
| C11 | C10 | H7 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.1° |
| C10 | C9 | H6 | 120.0° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.1° |
| C15 | C16 | C17 | 121.3° | 120.3° |
| C15 | C16 | CL1 | 120.8° | 119.8° |
| C16 | C15 | H11 | 120.4° | 120.0° |
| C13 | C18 | C17 | 121.0° | 119.9° |
| C13 | C18 | H4 | 119.5° | 120.1° |
| C11 | C19 | C20 | 120.9° | 119.9° |
| C11 | C19 | H12 | 119.6° | 120.0° |
| C9 | C8 | C20 | 120.0° | 120.2° |
| C9 | C8 | O3 | 120.3° | 119.9° |
| C8 | C9 | H6 | 120.0° | 119.9° |
| C17 | C16 | CL1 | 118.0° | 119.9° |
| C16 | C17 | C18 | 119.3° | 120.1° |
| C16 | C17 | H3 | 120.4° | 119.9° |
| C18 | C17 | H3 | 120.4° | 120.0° |
| C17 | C18 | H4 | 119.5° | 120.0° |
| C19 | C20 | C8 | 119.8° | 120.1° |
| C19 | C20 | H5 | 120.1° | 120.0° |
| C20 | C19 | H12 | 119.6° | 120.1° |
| C20 | C8 | O3 | 119.7° | 119.9° |
| C8 | C20 | H5 | 120.1° | 120.0° |
| C8 | O3 | C5 | 122.1° | 117.0° |
| O3 | C5 | C7 | 111.6° | 109.4° |
| O3 | C5 | C6 | 106.0° | 109.5° |
| O3 | C5 | C4 | 111.8° | 109.5° |
| C7 | C5 | C6 | 110.5° | 109.5° |
| C7 | C5 | C4 | 108.9° | 109.4° |
| C5 | C7 | H19 | 109.5° | 109.5° |
| C5 | C7 | H20 | 109.5° | 109.5° |
| C5 | C7 | H21 | 109.5° | 109.5° |
| C6 | C5 | C4 | 108.0° | 109.5° |
| C5 | C6 | H16 | 109.5° | 109.5° |
| C5 | C6 | H17 | 109.5° | 109.4° |
| C5 | C6 | H18 | 109.5° | 109.4° |
| C5 | C4 | O1 | 111.9° | 120.0° |
| C5 | C4 | O2 | 123.2° | 120.0° |
| O1 | C4 | O2 | 124.9° | 120.0° |
| C4 | O1 | C2 | 117.4° | 117.0° |
| O1 | C2 | C1 | 106.6° | 109.5° |
| O1 | C2 | C3 | 106.5° | 109.5° |
| O1 | C2 | H1 | 110.4° | 109.5° |
| C1 | C2 | C3 | 113.6° | 109.5° |
| C1 | C2 | H1 | 109.8° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C3 | C2 | H1 | 109.8° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.4° |
| C2 | C3 | H15 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H13 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H16 | C6 | H18 | 109.5° | 109.5° |
| H17 | C6 | H18 | 109.4° | 109.5° |
| H19 | C7 | H20 | 109.5° | 109.5° |
| H19 | C7 | H21 | 109.4° | 109.5° |
| H20 | C7 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | C13 | C14 | 50.3° | 161.3° |
| O4 | C12 | C13 | C11 | 179.7° | 179.9° |
| O4 | C12 | C11 | C10 | 80.9° | 154.7° |
| O4 | C12 | C13 | C18 | 133.2° | 18.8° |
| O4 | C12 | C11 | C19 | 104.6° | 25.1° |
| C15 | C14 | C13 | H2 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 178.2° | 180.0° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 2.0° | 0.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | CL1 | 179.9° | 180.0° |
| C14 | C13 | C12 | C18 | 176.5° | 180.0° |
| C14 | C13 | C12 | C11 | 130.0° | 18.7° |
| C13 | C14 | C15 | C16 | 1.1° | 0.0° |
| C14 | C13 | C18 | C17 | 1.7° | 0.0° |
| C14 | C13 | C18 | H4 | 178.2° | 180.0° |
| C13 | C14 | C15 | H11 | 178.9° | 180.0° |
| C13 | C12 | C11 | C10 | 99.4° | 25.4° |
| C13 | C12 | C11 | C19 | 75.1° | 154.9° |
| C12 | C13 | C18 | C17 | 178.6° | 179.9° |
| C12 | C13 | C14 | H2 | 1.7° | 0.3° |
| C12 | C13 | C18 | H4 | 1.4° | 0.0° |
| C12 | C11 | C10 | C19 | 174.6° | 179.8° |
| C12 | C11 | C10 | C9 | 177.1° | 179.7° |
| C11 | C12 | C13 | C18 | 46.5° | 161.3° |
| C12 | C11 | C19 | C20 | 176.9° | 179.7° |
| C12 | C11 | C10 | H7 | 2.9° | 0.3° |
| C12 | C11 | C19 | H12 | 3.1° | 0.3° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.8° | 0.0° |
| C10 | C11 | C19 | C20 | 2.4° | 0.0° |
| C11 | C10 | C9 | H6 | 178.2° | 180.0° |
| C10 | C11 | C19 | H12 | 177.6° | 180.0° |
| C9 | C10 | C11 | C19 | 2.5° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C20 | 0.7° | 0.1° |
| C10 | C9 | C8 | O3 | 179.9° | 180.0° |
| C15 | C16 | C17 | CL1 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C15 | C14 | H2 | 178.9° | 179.7° |
| C15 | C16 | C17 | H3 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.7° | 0.1° |
| C13 | C18 | C17 | H4 | 180.0° | 179.9° |
| C18 | C13 | C14 | H2 | 178.0° | 179.7° |
| C13 | C18 | C17 | H3 | 179.3° | 180.0° |
| C11 | C19 | C20 | H12 | 180.0° | 180.0° |
| C11 | C19 | C20 | C8 | 1.4° | 0.0° |
| C11 | C19 | C20 | H5 | 178.6° | 180.0° |
| C19 | C11 | C10 | H7 | 177.5° | 179.9° |
| C9 | C8 | C20 | C19 | 0.5° | 0.1° |
| C9 | C8 | C20 | O3 | 179.4° | 179.9° |
| C9 | C8 | O3 | C5 | 76.5° | 6.2° |
| C9 | C8 | C20 | H5 | 179.4° | 180.0° |
| C8 | C9 | C10 | H7 | 178.2° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | H4 | 179.3° | 180.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| CL1 | C16 | C17 | C18 | 179.9° | 180.0° |
| CL1 | C16 | C17 | H3 | 0.2° | 0.0° |
| CL1 | C16 | C15 | H11 | 0.0° | 0.0° |
| C19 | C20 | C8 | H5 | 180.0° | 179.9° |
| C19 | C20 | C8 | O3 | 179.9° | 180.0° |
| C20 | C8 | O3 | C5 | 104.0° | 173.9° |
| C20 | C8 | C9 | H6 | 179.3° | 179.9° |
| C8 | C20 | C19 | H12 | 178.6° | 180.0° |
| C8 | O3 | C5 | C7 | 16.5° | 180.0° |
| C8 | O3 | C5 | C6 | 136.9° | 60.0° |
| C8 | O3 | C5 | C4 | 105.7° | 60.0° |
| O3 | C8 | C20 | H5 | 0.0° | 0.1° |
| O3 | C8 | C9 | H6 | 0.1° | 0.0° |
| O3 | C5 | C7 | C6 | 117.6° | 120.1° |
| O3 | C5 | C7 | C4 | 123.9° | 120.0° |
| O3 | C5 | C6 | C4 | 119.9° | 120.1° |
| O3 | C5 | C4 | O1 | 46.0° | 179.9° |
| O3 | C5 | C4 | O2 | 134.3° | 0.0° |
| O3 | C5 | C6 | H16 | 180.0° | 177.7° |
| O3 | C5 | C6 | H17 | 60.0° | 57.7° |
| O3 | C5 | C6 | H18 | 60.0° | 62.3° |
| O3 | C5 | C7 | H19 | 180.0° | 55.1° |
| O3 | C5 | C7 | H20 | 60.0° | 64.9° |
| O3 | C5 | C7 | H21 | 60.0° | 175.1° |
| C7 | C5 | C6 | C4 | 119.1° | 119.9° |
| C7 | C5 | C4 | O1 | 77.7° | 60.0° |
| C7 | C5 | C4 | O2 | 102.0° | 120.0° |
| C7 | C5 | C6 | H16 | 59.0° | 57.7° |
| C7 | C5 | C6 | H17 | 179.0° | 62.3° |
| C7 | C5 | C6 | H18 | 61.0° | 177.7° |
| C5 | C7 | H19 | H20 | 120.0° | 120.0° |
| C5 | C7 | H19 | H21 | 120.0° | 120.1° |
| C5 | C7 | H20 | H21 | 120.0° | 120.0° |
| C6 | C5 | C4 | O1 | 162.2° | 60.0° |
| C6 | C5 | C4 | O2 | 18.1° | 120.0° |
| C5 | C6 | H16 | H17 | 120.0° | 120.0° |
| C5 | C6 | H16 | H18 | 120.0° | 120.0° |
| C5 | C6 | H17 | H18 | 120.0° | 120.0° |
| C6 | C5 | C7 | H19 | 62.4° | 175.2° |
| C6 | C5 | C7 | H20 | 57.7° | 55.1° |
| C6 | C5 | C7 | H21 | 177.6° | 64.8° |
| C5 | C4 | O1 | O2 | 179.7° | 180.0° |
| C5 | C4 | O1 | C2 | 142.1° | 180.0° |
| C4 | C5 | C6 | H16 | 60.1° | 62.2° |
| C4 | C5 | C6 | H17 | 59.9° | 177.8° |
| C4 | C5 | C6 | H18 | 179.9° | 57.8° |
| C4 | C5 | C7 | H19 | 56.1° | 64.9° |
| C4 | C5 | C7 | H20 | 176.2° | 175.1° |
| C4 | C5 | C7 | H21 | 63.8° | 55.2° |
| C4 | O1 | C2 | C1 | 107.7° | 90.0° |
| C4 | O1 | C2 | C3 | 130.7° | 150.0° |
| C4 | O1 | C2 | H1 | 11.5° | 30.0° |
| O2 | C4 | O1 | C2 | 38.3° | 0.0° |
| O1 | C2 | C1 | C3 | 116.9° | 120.0° |
| O1 | C2 | C1 | H1 | 119.7° | 120.0° |
| O1 | C2 | C3 | H1 | 119.6° | 120.0° |
| O1 | C2 | C1 | H8 | 180.0° | 60.0° |
| O1 | C2 | C1 | H9 | 60.0° | 180.0° |
| O1 | C2 | C1 | H10 | 60.0° | 60.0° |
| O1 | C2 | C3 | H13 | 180.0° | 60.0° |
| O1 | C2 | C3 | H14 | 60.0° | 60.0° |
| O1 | C2 | C3 | H15 | 60.0° | 180.0° |
| C1 | C2 | C3 | H1 | 123.4° | 119.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 63.0° | 60.1° |
| C1 | C2 | C3 | H14 | 177.0° | 180.0° |
| C1 | C2 | C3 | H15 | 57.0° | 60.0° |
| C3 | C2 | C1 | H8 | 63.1° | 60.0° |
| C3 | C2 | C1 | H9 | 56.9° | 59.9° |
| C3 | C2 | C1 | H10 | 176.9° | 180.0° |
| C2 | C3 | H13 | H14 | 120.0° | 119.9° |
| C2 | C3 | H13 | H15 | 120.0° | 120.0° |
| C2 | C3 | H14 | H15 | 120.0° | 120.0° |
| H1 | C2 | C1 | H8 | 60.4° | 180.0° |
| H1 | C2 | C1 | H9 | 179.7° | 60.0° |
| H1 | C2 | C1 | H10 | 59.7° | 60.0° |
| H1 | C2 | C3 | H13 | 60.4° | NaN° |
| H1 | C2 | C3 | H14 | 59.6° | 60.1° |
| H1 | C2 | C3 | H15 | 179.6° | 59.9° |
| H2 | C14 | C15 | H11 | 1.1° | 0.3° |
| H3 | C17 | C18 | H4 | 0.7° | 0.1° |
| H5 | C20 | C19 | H12 | 1.4° | 0.0° |
| H6 | C9 | C10 | H7 | 1.8° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
| H16 | C6 | H17 | H18 | 120.0° | 120.0° |
| H19 | C7 | H20 | H21 | 120.0° | 119.9° |
