IO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | doub | 1.21Å | 1.26Å | |
| O3 | C9 | sing | 1.34Å | 1.27Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| I3 | C6 | sing | 2.09Å | 2.10Å | |
| I1 | C2 | sing | 2.09Å | 2.10Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.38Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | I2 | sing | 2.09Å | 2.09Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | O3 | 120.1° | 120.0° |
| O2 | C9 | C8 | 119.1° | 120.0° |
| O3 | C9 | C8 | 120.8° | 120.0° |
| C9 | O3 | H2 | 109.5° | 117.0° |
| C9 | C8 | C10 | 110.2° | 109.4° |
| C9 | C8 | C7 | 109.1° | 109.5° |
| C9 | C8 | H6 | 109.6° | 109.5° |
| C11 | C10 | C8 | 119.0° | 109.5° |
| C11 | C10 | H7 | 106.4° | 109.5° |
| C11 | C10 | H8 | 106.4° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.4° | 109.5° |
| C10 | C8 | C7 | 110.4° | 109.5° |
| C10 | C8 | H6 | 108.2° | 109.5° |
| C8 | C10 | H7 | 106.4° | 109.5° |
| C8 | C10 | H8 | 106.4° | 109.5° |
| C8 | C7 | C1 | 119.9° | 109.5° |
| C8 | C7 | H4 | 106.1° | 109.4° |
| C8 | C7 | H5 | 106.1° | 109.5° |
| C7 | C8 | H6 | 109.3° | 109.5° |
| C7 | C1 | C6 | 121.6° | 120.0° |
| C7 | C1 | C2 | 120.0° | 119.9° |
| C1 | C7 | H4 | 106.2° | 109.4° |
| C1 | C7 | H5 | 106.1° | 109.5° |
| I3 | C6 | C1 | 123.1° | 120.1° |
| I3 | C6 | C5 | 116.4° | 120.1° |
| I1 | C2 | C1 | 122.6° | 120.0° |
| I1 | C2 | C3 | 116.2° | 119.9° |
| C6 | C1 | C2 | 118.4° | 120.1° |
| C1 | C6 | C5 | 120.5° | 119.9° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C6 | C5 | O1 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.6° | 119.9° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| O1 | C5 | C4 | 120.3° | 120.0° |
| C5 | O1 | H1 | 109.5° | 114.1° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C5 | C4 | I2 | 120.8° | 120.0° |
| C3 | C4 | I2 | 118.0° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| H4 | C7 | H5 | 112.6° | 109.5° |
| H7 | C10 | H8 | 112.4° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | O3 | C8 | 179.6° | 179.9° |
| O2 | C9 | C8 | C10 | 110.2° | 23.6° |
| O2 | C9 | C8 | C7 | 128.4° | 96.4° |
| O2 | C9 | O3 | H2 | 0.0° | 0.1° |
| O2 | C9 | C8 | H6 | 8.7° | 143.6° |
| O3 | C9 | C8 | C10 | 70.2° | 156.4° |
| O3 | C9 | C8 | C7 | 51.2° | 83.7° |
| O3 | C9 | C8 | H6 | 170.8° | 36.3° |
| C9 | C8 | C10 | C11 | 52.2° | 65.0° |
| C9 | C8 | C10 | C7 | 120.5° | 120.0° |
| C9 | C8 | C10 | H6 | 119.8° | 120.0° |
| C9 | C8 | C7 | H6 | 119.9° | 120.0° |
| C9 | C8 | C7 | C1 | 171.3° | 66.1° |
| C8 | C9 | O3 | H2 | 179.5° | 180.0° |
| C9 | C8 | C7 | H4 | 68.7° | 53.9° |
| C9 | C8 | C7 | H5 | 51.3° | 173.9° |
| C9 | C8 | C10 | H7 | 67.8° | 55.0° |
| C9 | C8 | C10 | H8 | 172.2° | 175.0° |
| C11 | C10 | C8 | H7 | 120.0° | 120.0° |
| C11 | C10 | C8 | H8 | 120.0° | 120.0° |
| C11 | C10 | C8 | C7 | 68.3° | 175.0° |
| C11 | C10 | C8 | H6 | 172.0° | 55.0° |
| C11 | C10 | H7 | H8 | 116.0° | 119.9° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H11 | 120.0° | 120.1° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C8 | C7 | H6 | 119.0° | 120.0° |
| C10 | C8 | C7 | C1 | 67.5° | 173.9° |
| C10 | C8 | C7 | H4 | 52.5° | 66.1° |
| C10 | C8 | C7 | H5 | 172.5° | 53.9° |
| C8 | C10 | H7 | H8 | 116.1° | 120.0° |
| C8 | C10 | C11 | H9 | 180.0° | 59.9° |
| C8 | C10 | C11 | H10 | 60.0° | 60.1° |
| C8 | C10 | C11 | H11 | 60.0° | 180.0° |
| C8 | C7 | C1 | H4 | 120.0° | 119.9° |
| C8 | C7 | C1 | H5 | 120.0° | 120.0° |
| C8 | C7 | C1 | C6 | 52.8° | 106.4° |
| C8 | C7 | C1 | C2 | 128.3° | 73.9° |
| C8 | C7 | H4 | H5 | 115.7° | 120.0° |
| C7 | C8 | C10 | H7 | 171.6° | 65.0° |
| C7 | C8 | C10 | H8 | 51.6° | 55.0° |
| C7 | C1 | C6 | I3 | 1.4° | 0.3° |
| C7 | C1 | C2 | I1 | 0.6° | 0.3° |
| C7 | C1 | C6 | C2 | 178.9° | 179.7° |
| C7 | C1 | C6 | C5 | 179.4° | 179.7° |
| C7 | C1 | C2 | C3 | 179.2° | 179.7° |
| C1 | C7 | H4 | H5 | 115.7° | 120.0° |
| C1 | C7 | C8 | H6 | 51.4° | 53.9° |
| I3 | C6 | C1 | C5 | 179.2° | 179.9° |
| I3 | C6 | C1 | C2 | 179.7° | 180.0° |
| I3 | C6 | C5 | O1 | 0.4° | 0.1° |
| I3 | C6 | C5 | C4 | 179.7° | 180.0° |
| I1 | C2 | C1 | C6 | 179.5° | 180.0° |
| I1 | C2 | C1 | C3 | 179.8° | 180.0° |
| I1 | C2 | C3 | C4 | 179.8° | 180.0° |
| I1 | C2 | C3 | H3 | 0.2° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | O1 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C1 | C7 | H4 | 172.8° | 13.5° |
| C6 | C1 | C7 | H5 | 67.2° | 133.6° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C7 | H4 | 8.3° | 166.2° |
| C2 | C1 | C7 | H5 | 111.7° | 46.1° |
| C6 | C5 | O1 | C4 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | I2 | 179.7° | 180.0° |
| C6 | C5 | O1 | H1 | 180.0° | 89.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | I2 | 179.8° | 180.0° |
| O1 | C5 | C4 | C3 | 180.0° | 179.9° |
| O1 | C5 | C4 | I2 | 0.2° | 0.1° |
| C5 | C4 | C3 | I2 | 179.8° | 179.9° |
| C4 | C5 | O1 | H1 | 0.1° | 90.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| I2 | C4 | C3 | H3 | 0.2° | 0.0° |
| H4 | C7 | C8 | H6 | 171.5° | 173.9° |
| H5 | C7 | C8 | H6 | 68.5° | 66.1° |
| H6 | C8 | C10 | H7 | 52.0° | 175.0° |
| H6 | C8 | C10 | H8 | 68.0° | 65.0° |
| H7 | C10 | C11 | H9 | 60.0° | 180.0° |
| H7 | C10 | C11 | H10 | 60.1° | 60.0° |
| H7 | C10 | C11 | H11 | 179.9° | 59.9° |
| H8 | C10 | C11 | H9 | 60.0° | 60.0° |
| H8 | C10 | C11 | H10 | 180.0° | 180.0° |
| H8 | C10 | C11 | H11 | 60.0° | 60.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
