H8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.23Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C21 | N2 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C1 | N2 | sing | 1.35Å | 1.41Å | |
| C6 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.40Å | 1.43Å | |
| C19 | C14 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.37Å | |
| C4 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.72Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | CL2 | sing | 1.73Å | 1.73Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 112.4° | 120.0° |
| O2 | C1 | N2 | 116.1° | 120.0° |
| C20 | C21 | N2 | 110.4° | 107.9° |
| C21 | C20 | C19 | 113.7° | 108.9° |
| C21 | C20 | H6 | 108.4° | 109.6° |
| C21 | C20 | H7 | 108.4° | 109.6° |
| C20 | C21 | H8 | 109.2° | 109.8° |
| C20 | C21 | H9 | 109.2° | 109.8° |
| C21 | N2 | C1 | 114.2° | 120.6° |
| C21 | N2 | C13 | 116.7° | 118.9° |
| N2 | C21 | H8 | 109.2° | 109.7° |
| N2 | C21 | H9 | 109.2° | 109.8° |
| C20 | C19 | C14 | 115.8° | 110.5° |
| C20 | C19 | H4 | 107.9° | 109.2° |
| C20 | C19 | H5 | 107.8° | 109.3° |
| C19 | C20 | H6 | 108.4° | 109.5° |
| C19 | C20 | H7 | 108.4° | 109.6° |
| C2 | C1 | N2 | 131.5° | 120.0° |
| C1 | C2 | C6 | 120.6° | 120.6° |
| C1 | C2 | C3 | 124.2° | 120.6° |
| C1 | N2 | C13 | 129.1° | 120.5° |
| C2 | C6 | C5 | 121.7° | 118.4° |
| C6 | C2 | C3 | 115.2° | 118.8° |
| C2 | C6 | H15 | 119.1° | 120.9° |
| C6 | C5 | C4 | 118.3° | 119.5° |
| C6 | C5 | H14 | 120.8° | 120.3° |
| C5 | C6 | H15 | 119.2° | 120.8° |
| C2 | C3 | N1 | 123.6° | 120.4° |
| C2 | C3 | O1 | 120.2° | 119.8° |
| C5 | C4 | N1 | 122.5° | 121.1° |
| C5 | C4 | H13 | 118.7° | 119.4° |
| C4 | C5 | H14 | 120.8° | 120.2° |
| N2 | C13 | C14 | 116.2° | 120.8° |
| N2 | C13 | C18 | 126.4° | 119.2° |
| C19 | C14 | C13 | 116.9° | 121.5° |
| C19 | C14 | C15 | 124.2° | 118.9° |
| C14 | C19 | H4 | 107.9° | 109.3° |
| C14 | C19 | H5 | 107.9° | 109.2° |
| N1 | C3 | O1 | 116.3° | 119.8° |
| C3 | N1 | C4 | 118.7° | 121.9° |
| C3 | O1 | C7 | 129.2° | 118.0° |
| N1 | C4 | H13 | 118.7° | 119.4° |
| C14 | C13 | C18 | 117.5° | 120.0° |
| C13 | C14 | C15 | 118.8° | 119.6° |
| C13 | C18 | C17 | 122.6° | 120.0° |
| C13 | C18 | H3 | 118.7° | 120.0° |
| O1 | C7 | C12 | 117.0° | 120.1° |
| O1 | C7 | C8 | 126.7° | 120.1° |
| C14 | C15 | C16 | 122.8° | 120.3° |
| C14 | C15 | H10 | 118.6° | 119.9° |
| C18 | C17 | C16 | 120.1° | 119.9° |
| C17 | C18 | H3 | 118.7° | 120.0° |
| C18 | C17 | H12 | 119.9° | 120.0° |
| C12 | C7 | C8 | 116.3° | 119.9° |
| C7 | C12 | C11 | 119.8° | 120.0° |
| C7 | C12 | H2 | 120.1° | 120.0° |
| C7 | C8 | CL1 | 124.2° | 120.0° |
| C7 | C8 | C9 | 121.7° | 120.0° |
| C12 | C11 | CL2 | 119.4° | 120.0° |
| C12 | C11 | C10 | 124.5° | 120.0° |
| C11 | C12 | H2 | 120.1° | 120.0° |
| C15 | C16 | C17 | 118.1° | 120.2° |
| C16 | C15 | H10 | 118.6° | 119.8° |
| C15 | C16 | H11 | 120.9° | 120.0° |
| C17 | C16 | H11 | 121.0° | 119.9° |
| C16 | C17 | H12 | 120.0° | 120.1° |
| CL1 | C8 | C9 | 114.1° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C8 | C9 | H16 | 119.5° | 119.9° |
| CL2 | C11 | C10 | 116.1° | 120.0° |
| C11 | C10 | C9 | 116.7° | 120.2° |
| C11 | C10 | H1 | 121.7° | 120.0° |
| C9 | C10 | H1 | 121.7° | 119.9° |
| C10 | C9 | H16 | 119.5° | 120.0° |
| H4 | C19 | H5 | 109.5° | 109.3° |
| H6 | C20 | H7 | 109.5° | 109.6° |
| H8 | C21 | H9 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N2 | C21 | 1.0° | 175.7° |
| O2 | C1 | C2 | N2 | 179.0° | 180.0° |
| O2 | C1 | C2 | C6 | 40.7° | 147.1° |
| O2 | C1 | C2 | C3 | 136.7° | 32.7° |
| O2 | C1 | N2 | C13 | 178.9° | 4.3° |
| C20 | C21 | N2 | H8 | 120.1° | 119.6° |
| C20 | C21 | N2 | H9 | 120.1° | 119.6° |
| C21 | C20 | C19 | H6 | 120.6° | 119.8° |
| C21 | C20 | C19 | H7 | 120.6° | 119.9° |
| C20 | C21 | N2 | C1 | 121.7° | 135.3° |
| C20 | C21 | N2 | C13 | 56.5° | 44.6° |
| C21 | C20 | C19 | C14 | 24.9° | 51.3° |
| C21 | C20 | C19 | H4 | 145.8° | 171.6° |
| C21 | C20 | C19 | H5 | 96.0° | 68.9° |
| C21 | C20 | H6 | H7 | 118.1° | 120.4° |
| C20 | C21 | H8 | H9 | 119.6° | 120.8° |
| N2 | C21 | C20 | C19 | 17.6° | 63.2° |
| C21 | N2 | C1 | C2 | 178.0° | 4.3° |
| C21 | N2 | C1 | C13 | 177.9° | 179.9° |
| C21 | N2 | C13 | C14 | 48.9° | 13.5° |
| C21 | N2 | C13 | C18 | 130.6° | 166.7° |
| N2 | C21 | C20 | H6 | 138.2° | 177.0° |
| N2 | C21 | C20 | H7 | 103.0° | 56.7° |
| N2 | C21 | H8 | H9 | 119.6° | 120.8° |
| C20 | C19 | C14 | H4 | 120.9° | 120.2° |
| C20 | C19 | C14 | H5 | 120.9° | 120.2° |
| C20 | C19 | C14 | C13 | 35.4° | 20.7° |
| C20 | C19 | C14 | C15 | 143.8° | 159.4° |
| C20 | C19 | H4 | H5 | 117.1° | 119.5° |
| C19 | C20 | H6 | H7 | 118.1° | 120.2° |
| C19 | C20 | C21 | H8 | 137.7° | 56.4° |
| C19 | C20 | C21 | H9 | 102.6° | 177.2° |
| C1 | C2 | C6 | C3 | 177.6° | 179.7° |
| C1 | C2 | C6 | C5 | 179.0° | 180.0° |
| C2 | C1 | N2 | C13 | 0.1° | 175.6° |
| C1 | C2 | C3 | N1 | 178.7° | 180.0° |
| C1 | C2 | C3 | O1 | 2.0° | 0.0° |
| C1 | C2 | C6 | H15 | 1.0° | 0.0° |
| N2 | C1 | C2 | C6 | 140.3° | 33.0° |
| N2 | C1 | C2 | C3 | 42.3° | 147.3° |
| C1 | N2 | C13 | C14 | 129.0° | 166.5° |
| C1 | N2 | C13 | C18 | 51.5° | 13.4° |
| C1 | N2 | C21 | H8 | 1.5° | 105.0° |
| C1 | N2 | C21 | H9 | 118.2° | 15.7° |
| C2 | C6 | C5 | H15 | 180.0° | 180.0° |
| C2 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C2 | C3 | N1 | 1.2° | 0.3° |
| C6 | C2 | C3 | O1 | 179.6° | 179.8° |
| C2 | C6 | C5 | H14 | 179.4° | 179.8° |
| C5 | C6 | C2 | C3 | 1.3° | 0.3° |
| C6 | C5 | C4 | H14 | 180.0° | 179.8° |
| C6 | C5 | C4 | N1 | 0.4° | 0.3° |
| C6 | C5 | C4 | H13 | 179.6° | 179.9° |
| C2 | C3 | N1 | O1 | 179.3° | 180.0° |
| C2 | C3 | N1 | C4 | 0.2° | 0.0° |
| C2 | C3 | O1 | C7 | 143.6° | 174.3° |
| C3 | C2 | C6 | H15 | 178.7° | 179.7° |
| C5 | C4 | N1 | C3 | 0.6° | 0.3° |
| C5 | C4 | N1 | H13 | 180.0° | 179.6° |
| C4 | C5 | C6 | H15 | 179.4° | 180.0° |
| N2 | C13 | C14 | C19 | 0.2° | 0.5° |
| N2 | C13 | C14 | C18 | 179.6° | 179.8° |
| N2 | C13 | C14 | C15 | 179.5° | 179.6° |
| N2 | C13 | C18 | C17 | 179.6° | 179.6° |
| N2 | C13 | C18 | H3 | 0.4° | 0.4° |
| C13 | N2 | C21 | H8 | 176.6° | 75.0° |
| C13 | N2 | C21 | H9 | 63.6° | 164.2° |
| C19 | C14 | C13 | C15 | 179.3° | 180.0° |
| C19 | C14 | C13 | C18 | 179.3° | 179.7° |
| C19 | C14 | C15 | C16 | 179.6° | 179.8° |
| C14 | C19 | H4 | H5 | 117.1° | 119.5° |
| C14 | C19 | C20 | H6 | 95.7° | 171.2° |
| C14 | C19 | C20 | H7 | 145.5° | 68.6° |
| C19 | C14 | C15 | H10 | 0.5° | 0.2° |
| N1 | C3 | O1 | C7 | 35.7° | 5.6° |
| C3 | N1 | C4 | H13 | 179.4° | 179.9° |
| O1 | C3 | N1 | C4 | 179.5° | 180.0° |
| C3 | O1 | C7 | C12 | 152.9° | 97.4° |
| C3 | O1 | C7 | C8 | 28.1° | 82.9° |
| N1 | C4 | C5 | H14 | 179.6° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.2° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | C18 | H3 | 179.9° | 179.8° |
| C13 | C14 | C19 | H4 | 156.3° | 140.9° |
| C13 | C14 | C19 | H5 | 85.5° | 99.6° |
| C13 | C14 | C15 | H10 | 179.7° | 179.8° |
| C18 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C18 | C17 | H3 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C13 | C18 | C17 | H12 | 180.0° | 180.0° |
| O1 | C7 | C12 | C8 | 179.1° | 179.7° |
| O1 | C7 | C12 | C11 | 179.9° | 180.0° |
| O1 | C7 | C8 | CL1 | 0.1° | 0.3° |
| O1 | C7 | C8 | C9 | 179.5° | 180.0° |
| O1 | C7 | C12 | H2 | 0.1° | 0.1° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C19 | H4 | 22.9° | 39.2° |
| C15 | C14 | C19 | H5 | 95.2° | 80.4° |
| C14 | C15 | C16 | H11 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 179.7° | 179.9° |
| C7 | C12 | C11 | H2 | 180.0° | 179.9° |
| C12 | C7 | C8 | CL1 | 179.2° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.3° |
| C7 | C12 | C11 | CL2 | 179.3° | 179.9° |
| C7 | C12 | C11 | C10 | 1.0° | 0.1° |
| C8 | C7 | C12 | C11 | 0.9° | 0.3° |
| C7 | C8 | CL1 | C9 | 179.7° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | H2 | 179.1° | 179.7° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| C12 | C11 | CL2 | C10 | 179.7° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.2° |
| C12 | C11 | C10 | H1 | 179.6° | 180.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H12 | 179.7° | 179.9° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | H10 | 179.6° | 180.0° |
| CL1 | C8 | C9 | C10 | 179.7° | 179.7° |
| CL1 | C8 | C9 | H16 | 0.3° | 0.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | H16 | 180.0° | 180.0° |
| C8 | C9 | C10 | H1 | 179.9° | 179.9° |
| CL2 | C11 | C10 | C9 | 179.9° | 179.7° |
| CL2 | C11 | C10 | H1 | 0.1° | 0.0° |
| CL2 | C11 | C12 | H2 | 0.7° | 0.0° |
| C11 | C10 | C9 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | H2 | 179.0° | 180.0° |
| C11 | C10 | C9 | H16 | 179.9° | 179.7° |
| H1 | C10 | C9 | H16 | 0.1° | 0.1° |
| H3 | C18 | C17 | H12 | 0.0° | 0.0° |
| H4 | C19 | C20 | H6 | 25.2° | 68.6° |
| H4 | C19 | C20 | H7 | 93.5° | 51.7° |
| H5 | C19 | C20 | H6 | 143.4° | 50.9° |
| H5 | C19 | C20 | H7 | 24.6° | 171.2° |
| H6 | C20 | C21 | H8 | 101.7° | 63.4° |
| H6 | C20 | C21 | H9 | 18.1° | 57.4° |
| H7 | C20 | C21 | H8 | 17.1° | 176.2° |
| H7 | C20 | C21 | H9 | 136.8° | 63.0° |
| H10 | C15 | C16 | H11 | 0.4° | 0.0° |
| H11 | C16 | C17 | H12 | 0.2° | 0.1° |
| H13 | C4 | C5 | H14 | 0.4° | 0.3° |
| H14 | C5 | C6 | H15 | 0.6° | 0.3° |
