IO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | sing | 1.43Å | 1.44Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O8 | C9 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| O18 | C16 | doub | 1.21Å | 1.29Å | |
| C16 | O17 | sing | 1.34Å | 1.25Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C7 | 117.9° | 120.0° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C7 | C4 | C5 | 124.0° | 120.0° |
| C4 | C7 | O8 | 115.5° | 109.5° |
| C4 | C7 | H7 | 108.0° | 109.4° |
| C4 | C7 | H7A | 107.9° | 109.5° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| O8 | C7 | H7 | 107.9° | 109.4° |
| O8 | C7 | H7A | 108.0° | 109.5° |
| C7 | O8 | C9 | 118.3° | 117.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| O8 | C9 | C10 | 125.7° | 120.0° |
| O8 | C9 | C14 | 115.6° | 120.0° |
| C10 | C9 | C14 | 118.7° | 119.9° |
| C9 | C10 | C11 | 119.3° | 119.9° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C9 | C14 | C13 | 121.6° | 119.9° |
| C9 | C14 | H14 | 119.2° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | 122.6° | 120.0° |
| C10 | C11 | H11 | 118.7° | 120.0° |
| C12 | C11 | H11 | 118.7° | 120.0° |
| C11 | C12 | C13 | 117.9° | 120.2° |
| C11 | C12 | C15 | 118.7° | 119.9° |
| C13 | C12 | C15 | 123.3° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C12 | C15 | C16 | 110.0° | 109.5° |
| C12 | C15 | H15 | 109.3° | 109.5° |
| C12 | C15 | H15A | 109.3° | 109.5° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C16 | C15 | H15 | 109.3° | 109.5° |
| C16 | C15 | H15A | 109.3° | 109.5° |
| C15 | C16 | O18 | 118.7° | 120.0° |
| C15 | C16 | O17 | 109.6° | 120.0° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| O18 | C16 | O17 | 131.8° | 120.0° |
| C16 | O17 | HO17 | 109.5° | 117.1° |
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 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 179.8° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.7° | 179.8° |
| H1 | C1 | C2 | H2 | 0.3° | 0.2° |
| H1 | C1 | C6 | C5 | 179.5° | 179.8° |
| H1 | C1 | C6 | H6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C7 | C5 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | C7 | O8 | 172.4° | 90.0° |
| C3 | C4 | C7 | H7 | 51.6° | 150.0° |
| C3 | C4 | C7 | H7A | 66.7° | 30.1° |
| H3 | C3 | C4 | C7 | 0.6° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| C7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C7 | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | C7 | O8 | H7 | 120.9° | 119.9° |
| C4 | C7 | O8 | H7A | 120.9° | 120.0° |
| C4 | C7 | H7 | H7A | 117.3° | 120.0° |
| C4 | C7 | O8 | C9 | 100.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.8° |
| C5 | C4 | C7 | O8 | 6.8° | 90.0° |
| C5 | C4 | C7 | H7 | 127.7° | 30.0° |
| C5 | C4 | C7 | H7A | 114.1° | 150.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.2° |
| O8 | C7 | H7 | H7A | 117.3° | 120.0° |
| C7 | O8 | C9 | C10 | 0.5° | 180.0° |
| C7 | O8 | C9 | C14 | 179.4° | 0.3° |
| H7 | C7 | O8 | C9 | 138.9° | 60.0° |
| H7A | C7 | O8 | C9 | 20.7° | 60.0° |
| O8 | C9 | C10 | C14 | 179.9° | 179.8° |
| O8 | C9 | C10 | C11 | 179.8° | 180.0° |
| O8 | C9 | C10 | H10 | 0.2° | 0.0° |
| O8 | C9 | C14 | C13 | 179.3° | 179.7° |
| O8 | C9 | C14 | H14 | 0.7° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 179.9° |
| C10 | C9 | C14 | C13 | 0.8° | 0.6° |
| C10 | C9 | C14 | H14 | 179.2° | 179.7° |
| C14 | C9 | C10 | C11 | 0.3° | 0.3° |
| C14 | C9 | C10 | H10 | 179.7° | 179.8° |
| C9 | C14 | C13 | C12 | 0.8° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C9 | C14 | C13 | H13 | 179.2° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | C15 | 178.5° | 180.0° |
| H10 | C10 | C11 | C12 | 179.6° | 179.9° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| C11 | C12 | C13 | C15 | 178.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C15 | C16 | 96.1° | 90.0° |
| C11 | C12 | C15 | H15 | 23.9° | 150.0° |
| C11 | C12 | C15 | H15A | 143.8° | 30.0° |
| H11 | C11 | C12 | C13 | 179.6° | 179.9° |
| H11 | C11 | C12 | C15 | 1.5° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.2° | 179.7° |
| C13 | C12 | C15 | C16 | 85.0° | 90.0° |
| C13 | C12 | C15 | H15 | 154.9° | 30.0° |
| C13 | C12 | C15 | H15A | 35.0° | 150.0° |
| C15 | C12 | C13 | C14 | 179.0° | 179.7° |
| C15 | C12 | C13 | H13 | 1.0° | 0.1° |
| C12 | C15 | C16 | H15 | 120.1° | 120.0° |
| C12 | C15 | C16 | H15A | 120.1° | 120.0° |
| C12 | C15 | H15 | H15A | 119.7° | 120.0° |
| C12 | C15 | C16 | O18 | 93.2° | 0.0° |
| C12 | C15 | C16 | O17 | 87.1° | 180.0° |
| H13 | C13 | C14 | H14 | 0.8° | 0.0° |
| C16 | C15 | H15 | H15A | 119.8° | 120.0° |
| C15 | C16 | O18 | O17 | 179.6° | 180.0° |
| C15 | C16 | O17 | HO17 | 179.6° | 180.0° |
| H15 | C15 | C16 | O18 | 26.9° | 120.0° |
| H15 | C15 | C16 | O17 | 152.8° | 60.0° |
| H15A | C15 | C16 | O18 | 146.8° | 120.0° |
| H15A | C15 | C16 | O17 | 32.9° | 60.0° |
| O18 | C16 | O17 | HO17 | 0.0° | 0.0° |
