IO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.43Å | Aromatic |
| C1 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C1 | C10 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.36Å | Aromatic |
| N5 | N9 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.48Å | 1.48Å | |
| C8 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| N12 | C19 | sing | 1.39Å | 1.41Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.32Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | CL25 | sing | 1.74Å | 1.73Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | 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 | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.6° | 120.1° |
| C2 | C1 | C10 | 121.9° | 119.9° |
| C1 | C2 | C3 | 121.0° | 119.4° |
| C1 | C2 | H8 | 119.5° | 120.3° |
| C4 | C1 | C10 | 118.4° | 120.0° |
| C1 | C4 | N5 | 119.9° | 120.6° |
| C1 | C4 | H10 | 120.1° | 119.7° |
| C1 | C10 | N12 | 115.1° | 120.0° |
| C1 | C10 | O11 | 120.0° | 120.0° |
| C2 | C3 | C6 | 118.1° | 119.4° |
| C3 | C2 | H8 | 119.5° | 120.3° |
| C2 | C3 | H9 | 120.9° | 120.3° |
| C3 | C6 | N5 | 119.3° | 120.2° |
| C3 | C6 | C7 | 133.5° | 132.6° |
| C6 | C3 | H9 | 121.0° | 120.3° |
| C4 | N5 | N9 | 130.0° | 132.0° |
| C4 | N5 | C6 | 122.1° | 120.3° |
| N5 | C4 | H10 | 120.0° | 119.8° |
| N9 | N5 | C6 | 107.9° | 107.7° |
| N5 | N9 | C8 | 108.6° | 108.7° |
| N5 | C6 | C7 | 107.2° | 107.2° |
| C6 | C7 | C8 | 106.6° | 107.6° |
| C6 | C7 | H11 | 126.7° | 126.2° |
| C7 | C8 | C13 | 128.4° | 125.7° |
| C7 | C8 | N9 | 109.7° | 108.7° |
| C8 | C7 | H11 | 126.7° | 126.3° |
| C13 | C8 | N9 | 121.9° | 125.6° |
| C8 | C13 | C14 | 117.5° | 120.2° |
| C8 | C13 | C18 | 121.3° | 120.1° |
| N12 | C10 | O11 | 124.8° | 120.0° |
| C10 | N12 | C19 | 128.8° | 120.0° |
| C10 | N12 | H12 | 115.6° | 120.0° |
| N12 | C19 | C20 | 121.4° | 120.8° |
| N12 | C19 | C24 | 121.1° | 120.9° |
| C19 | N12 | H12 | 115.6° | 120.1° |
| C14 | C13 | C18 | 121.2° | 119.8° |
| C13 | C14 | C15 | 119.9° | 119.9° |
| C13 | C14 | H13 | 120.1° | 120.0° |
| C13 | C18 | C17 | 118.2° | 119.9° |
| C13 | C18 | H4 | 120.9° | 120.1° |
| C14 | C15 | C16 | 118.9° | 120.1° |
| C14 | C15 | H1 | 120.5° | 119.9° |
| C15 | C14 | H13 | 120.1° | 120.1° |
| C15 | C16 | C17 | 121.6° | 120.3° |
| C16 | C15 | H1 | 120.6° | 120.0° |
| C15 | C16 | H2 | 119.2° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C17 | C16 | H2 | 119.2° | 119.9° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| C18 | C17 | H3 | 119.9° | 119.9° |
| C17 | C18 | H4 | 120.9° | 120.0° |
| C20 | C19 | C24 | 117.5° | 118.3° |
| C19 | C20 | C21 | 120.6° | 119.1° |
| C19 | C20 | H5 | 119.7° | 120.5° |
| C19 | C24 | C23 | 118.3° | 119.0° |
| C19 | C24 | H7 | 120.8° | 120.5° |
| C20 | C21 | N22 | 120.0° | 120.9° |
| C21 | C20 | H5 | 119.7° | 120.4° |
| C20 | C21 | H6 | 120.0° | 119.6° |
| C21 | N22 | C23 | 120.5° | 121.8° |
| N22 | C21 | H6 | 120.0° | 119.6° |
| N22 | C23 | C24 | 123.0° | 120.9° |
| N22 | C23 | CL25 | 121.2° | 119.5° |
| C24 | C23 | CL25 | 115.8° | 119.6° |
| C23 | C24 | H7 | 120.9° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C10 | 176.5° | 179.8° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 1.0° | 0.0° |
| C2 | C1 | C4 | N5 | 1.9° | 0.1° |
| C2 | C1 | C10 | N12 | 36.4° | 0.0° |
| C2 | C1 | C10 | O11 | 147.1° | 179.7° |
| C1 | C2 | C3 | H9 | 178.9° | 180.0° |
| C2 | C1 | C4 | H10 | 178.1° | 180.0° |
| C4 | C1 | C2 | C3 | 2.1° | 0.1° |
| C1 | C4 | N5 | H10 | 180.0° | 179.9° |
| C1 | C4 | N5 | N9 | 178.9° | 179.9° |
| C1 | C4 | N5 | C6 | 0.8° | 0.1° |
| C4 | C1 | C10 | N12 | 140.0° | 179.8° |
| C4 | C1 | C10 | O11 | 36.5° | 0.0° |
| C4 | C1 | C2 | H8 | 177.9° | 180.0° |
| C10 | C1 | C2 | C3 | 178.4° | 179.7° |
| C10 | C1 | C4 | N5 | 178.4° | 179.7° |
| C1 | C10 | N12 | O11 | 176.3° | 179.7° |
| C1 | C10 | N12 | C19 | 179.3° | 175.0° |
| C10 | C1 | C2 | H8 | 1.6° | 0.3° |
| C10 | C1 | C4 | H10 | 1.6° | 0.2° |
| C1 | C10 | N12 | H12 | 0.7° | 5.0° |
| C2 | C3 | C6 | H9 | 180.0° | 180.0° |
| C2 | C3 | C6 | N5 | 0.1° | 0.0° |
| C2 | C3 | C6 | C7 | 179.2° | 179.9° |
| C3 | C6 | N5 | C4 | 0.2° | 0.0° |
| C3 | C6 | N5 | N9 | 180.0° | 180.0° |
| C3 | C6 | N5 | C7 | 179.4° | 180.0° |
| C3 | C6 | C7 | C8 | 180.0° | 179.9° |
| C6 | C3 | C2 | H8 | 179.0° | 180.0° |
| C3 | C6 | C7 | H11 | 0.0° | 0.0° |
| C4 | N5 | N9 | C6 | 179.7° | 180.0° |
| C4 | N5 | C6 | C7 | 179.6° | 179.9° |
| C4 | N5 | N9 | C8 | 179.9° | 179.8° |
| N9 | N5 | C6 | C7 | 0.7° | 0.1° |
| N5 | N9 | C8 | C7 | 0.1° | 0.2° |
| N5 | N9 | C8 | C13 | 178.5° | 180.0° |
| N9 | N5 | C4 | H10 | 1.1° | 0.0° |
| N5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | N5 | N9 | C8 | 0.3° | 0.1° |
| N5 | C6 | C3 | H9 | 179.9° | 180.0° |
| C6 | N5 | C4 | H10 | 179.2° | 180.0° |
| N5 | C6 | C7 | H11 | 179.3° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C13 | 178.8° | 180.0° |
| C6 | C7 | C8 | N9 | 0.5° | 0.1° |
| C7 | C6 | C3 | H9 | 0.8° | 0.0° |
| C7 | C8 | C13 | N9 | 178.1° | 179.8° |
| C7 | C8 | C13 | C14 | 166.3° | 180.0° |
| C7 | C8 | C13 | C18 | 12.7° | 0.3° |
| C8 | C13 | C14 | C18 | 179.0° | 179.7° |
| C8 | C13 | C14 | C15 | 179.0° | 179.7° |
| C8 | C13 | C18 | C17 | 179.8° | 179.7° |
| C8 | C13 | C18 | H4 | 0.2° | 0.2° |
| C13 | C8 | C7 | H11 | 1.2° | 0.1° |
| C8 | C13 | C14 | H13 | 1.0° | 0.4° |
| N9 | C8 | C13 | C14 | 11.8° | 0.1° |
| N9 | C8 | C13 | C18 | 169.3° | 179.8° |
| N9 | C8 | C7 | H11 | 179.5° | 180.0° |
| C10 | N12 | C19 | H12 | 180.0° | 180.0° |
| C10 | N12 | C19 | C20 | 165.3° | 147.5° |
| C10 | N12 | C19 | C24 | 15.8° | 32.8° |
| O11 | C10 | N12 | C19 | 3.0° | 5.3° |
| O11 | C10 | N12 | H12 | 177.0° | 174.7° |
| N12 | C19 | C20 | C24 | 178.9° | 179.7° |
| N12 | C19 | C20 | C21 | 179.9° | 179.7° |
| N12 | C19 | C24 | C23 | 179.9° | 179.7° |
| N12 | C19 | C20 | H5 | 0.1° | 0.3° |
| N12 | C19 | C24 | H7 | 0.1° | 0.3° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 0.9° | 0.0° |
| C13 | C14 | C15 | H1 | 179.4° | 180.0° |
| C14 | C13 | C18 | H4 | 179.1° | 179.9° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C18 | C17 | C16 | 1.1° | 0.1° |
| C13 | C18 | C17 | H4 | 180.0° | 179.9° |
| C13 | C18 | C17 | H3 | 178.9° | 180.0° |
| C18 | C13 | C14 | H13 | 179.9° | 179.9° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H2 | 179.6° | 180.0° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H3 | 179.6° | 180.0° |
| C16 | C15 | C14 | H13 | 179.4° | 179.9° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | H1 | 179.6° | 180.0° |
| C16 | C17 | C18 | H4 | 178.9° | 180.0° |
| C18 | C17 | C16 | H2 | 179.6° | 179.9° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | N22 | 0.0° | 0.0° |
| C20 | C19 | C24 | C23 | 1.0° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C20 | C19 | C24 | H7 | 179.0° | 180.0° |
| C20 | C19 | N12 | H12 | 14.7° | 32.5° |
| C24 | C19 | C20 | C21 | 1.0° | 0.0° |
| C19 | C24 | C23 | N22 | 0.1° | 0.0° |
| C19 | C24 | C23 | H7 | 180.0° | 180.0° |
| C19 | C24 | C23 | CL25 | 179.1° | 180.0° |
| C24 | C19 | C20 | H5 | 179.1° | 180.0° |
| C24 | C19 | N12 | H12 | 164.2° | 147.2° |
| C20 | C21 | N22 | H6 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 0.9° | 0.0° |
| C21 | N22 | C23 | C24 | 1.0° | 0.0° |
| C21 | N22 | C23 | CL25 | 178.0° | 180.0° |
| N22 | C21 | C20 | H5 | 180.0° | 180.0° |
| N22 | C23 | C24 | CL25 | 179.0° | 180.0° |
| C23 | N22 | C21 | H6 | 179.0° | 180.0° |
| N22 | C23 | C24 | H7 | 179.9° | 180.0° |
| CL25 | C23 | C24 | H7 | 0.9° | 0.0° |
| H1 | C15 | C16 | H2 | 0.4° | 0.0° |
| H1 | C15 | C14 | H13 | 0.6° | 0.0° |
| H2 | C16 | C17 | H3 | 0.4° | 0.0° |
| H3 | C17 | C18 | H4 | 1.1° | 0.1° |
| H5 | C20 | C21 | H6 | 0.0° | 0.0° |
| H8 | C2 | C3 | H9 | 1.0° | 0.0° |
