H2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C16 | sing | 1.36Å | 1.40Å | |
| O5 | C17 | doub | 1.22Å | 1.21Å | |
| C16 | C17 | sing | 1.42Å | 1.47Å | |
| C16 | C15 | doub | 1.36Å | 1.39Å | |
| C17 | C18 | sing | 1.47Å | 1.51Å | |
| O6 | C19 | sing | 1.36Å | 1.39Å | |
| C15 | C6 | sing | 1.41Å | 1.40Å | |
| C18 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C19 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.34Å | |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.41Å | 1.49Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O6 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C16 | C17 | 112.6° | 115.7° |
| O4 | C16 | C15 | 115.5° | 115.7° |
| C16 | O4 | H14 | 109.5° | 113.9° |
| O5 | C17 | C16 | 114.0° | 116.4° |
| O5 | C17 | C18 | 118.1° | 116.3° |
| C17 | C16 | C15 | 131.9° | 128.5° |
| C16 | C17 | C18 | 127.8° | 127.2° |
| C16 | C15 | C6 | 128.8° | 130.0° |
| C16 | C15 | H7 | 115.6° | 115.1° |
| C17 | C18 | C19 | 120.1° | 112.4° |
| C17 | C18 | C4 | 122.2° | 128.0° |
| O6 | C19 | C18 | 130.3° | 120.3° |
| O6 | C19 | C1 | 109.1° | 120.4° |
| C19 | O6 | H15 | 109.5° | 114.0° |
| C15 | C6 | C5 | 125.2° | 129.7° |
| C15 | C6 | C7 | 119.4° | 115.1° |
| C6 | C15 | H7 | 115.6° | 115.0° |
| C19 | C18 | C4 | 117.7° | 119.6° |
| C18 | C19 | C1 | 120.6° | 119.4° |
| C18 | C4 | C5 | 128.7° | 128.1° |
| C18 | C4 | C3 | 120.0° | 119.6° |
| C19 | C1 | O1 | 118.1° | 119.7° |
| C19 | C1 | C2 | 120.8° | 120.6° |
| C5 | C6 | C7 | 115.4° | 115.2° |
| C6 | C5 | C4 | 135.0° | 128.5° |
| C6 | C5 | H2 | 112.5° | 115.8° |
| C6 | C7 | N1 | 121.3° | 120.0° |
| C6 | C7 | O3 | 118.4° | 120.0° |
| C7 | N1 | C8 | 122.2° | 120.0° |
| N1 | C7 | O3 | 120.4° | 120.0° |
| C7 | N1 | H1 | 118.9° | 120.0° |
| N1 | C8 | C9 | 114.7° | 109.5° |
| C8 | N1 | H1 | 118.9° | 120.0° |
| N1 | C8 | H3 | 108.1° | 109.4° |
| N1 | C8 | H4 | 108.2° | 109.5° |
| C5 | C4 | C3 | 111.2° | 112.4° |
| C4 | C5 | H2 | 112.5° | 115.7° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C4 | C3 | H10 | 119.4° | 120.0° |
| O1 | C1 | C2 | 121.2° | 119.8° |
| C1 | O1 | H8 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.7° | 121.0° |
| C1 | C2 | H9 | 120.1° | 119.5° |
| C8 | C9 | C10 | 121.5° | 120.0° |
| C8 | C9 | C14 | 120.6° | 119.9° |
| C9 | C8 | H3 | 108.2° | 109.5° |
| C9 | C8 | H4 | 108.1° | 109.5° |
| C3 | C2 | H9 | 120.1° | 119.5° |
| C2 | C3 | H10 | 119.4° | 120.1° |
| C10 | C9 | C14 | 117.9° | 120.1° |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C9 | C10 | H5 | 119.4° | 120.0° |
| C9 | C14 | C13 | 121.4° | 120.1° |
| C9 | C14 | H13 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H5 | 119.3° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H6 | 120.0° | 120.0° |
| C13 | C14 | H13 | 119.3° | 119.9° |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C11 | C12 | O2 | 120.8° | 120.1° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C13 | C12 | O2 | 119.5° | 120.1° |
| C12 | C13 | H6 | 120.1° | 120.0° |
| C12 | O2 | H12 | 109.5° | 114.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C16 | C17 | O5 | 0.9° | 0.1° |
| O4 | C16 | C17 | C15 | 179.8° | 179.7° |
| O4 | C16 | C17 | C18 | 179.1° | 180.0° |
| O4 | C16 | C15 | C6 | 178.6° | 179.7° |
| O4 | C16 | C15 | H7 | 1.4° | 0.3° |
| O5 | C17 | C16 | C18 | 180.0° | 180.0° |
| O5 | C17 | C16 | C15 | 179.3° | 179.8° |
| O5 | C17 | C18 | C19 | 3.7° | 0.0° |
| O5 | C17 | C18 | C4 | 178.5° | 179.5° |
| C17 | C16 | C15 | C6 | 1.1° | 0.0° |
| C16 | C17 | C18 | C19 | 176.3° | 180.0° |
| C16 | C17 | C18 | C4 | 1.6° | 0.5° |
| C17 | C16 | C15 | H7 | 178.9° | 180.0° |
| C17 | C16 | O4 | H14 | 0.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.2° |
| C16 | C15 | C6 | H7 | 180.0° | 180.0° |
| C16 | C15 | C6 | C5 | 4.8° | 0.1° |
| C16 | C15 | C6 | C7 | 173.7° | 180.0° |
| C15 | C16 | O4 | H14 | 179.7° | 0.3° |
| C17 | C18 | C19 | O6 | 1.2° | 0.1° |
| C17 | C18 | C19 | C4 | 177.9° | 179.5° |
| C17 | C18 | C19 | C1 | 179.7° | 180.0° |
| C17 | C18 | C4 | C5 | 0.6° | 0.5° |
| C17 | C18 | C4 | C3 | 179.6° | 179.7° |
| O6 | C19 | C18 | C1 | 179.1° | 179.9° |
| O6 | C19 | C18 | C4 | 179.1° | 179.5° |
| O6 | C19 | C1 | O1 | 0.4° | 0.1° |
| O6 | C19 | C1 | C2 | 179.6° | 179.3° |
| C15 | C6 | C5 | C7 | 178.5° | 179.9° |
| C15 | C6 | C7 | N1 | 17.0° | 5.7° |
| C15 | C6 | C5 | C4 | 8.3° | 0.1° |
| C15 | C6 | C7 | O3 | 161.4° | 174.4° |
| C15 | C6 | C5 | H2 | 171.7° | 180.0° |
| C19 | C18 | C4 | C5 | 178.4° | 180.0° |
| C19 | C18 | C4 | C3 | 1.8° | 0.2° |
| C18 | C19 | C1 | O1 | 178.8° | 180.0° |
| C18 | C19 | C1 | C2 | 1.1° | 0.6° |
| C18 | C19 | O6 | H15 | 0.4° | 90.1° |
| C4 | C18 | C19 | C1 | 1.8° | 0.5° |
| C18 | C4 | C5 | C6 | 6.2° | 0.2° |
| C18 | C4 | C5 | C3 | 179.8° | 179.8° |
| C18 | C4 | C3 | C2 | 1.0° | 0.2° |
| C18 | C4 | C5 | H2 | 173.8° | 179.8° |
| C18 | C4 | C3 | H10 | 179.0° | 179.8° |
| C19 | C1 | O1 | C2 | 180.0° | 179.4° |
| C19 | C1 | C2 | C3 | 0.3° | 0.6° |
| C19 | C1 | O1 | H8 | 180.0° | 89.4° |
| C19 | C1 | C2 | H9 | 179.7° | 179.3° |
| C1 | C19 | O6 | H15 | 178.7° | 90.0° |
| C5 | C6 | C7 | N1 | 161.6° | 174.4° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 174.0° | 179.9° |
| C5 | C6 | C7 | O3 | 20.0° | 5.5° |
| C5 | C6 | C15 | H7 | 175.2° | 179.9° |
| C6 | C7 | N1 | O3 | 178.3° | 179.9° |
| C6 | C7 | N1 | C8 | 176.1° | 174.9° |
| C7 | C6 | C5 | C4 | 170.2° | 180.0° |
| C6 | C7 | N1 | H1 | 3.9° | 5.5° |
| C7 | C6 | C5 | H2 | 9.8° | 0.1° |
| C7 | C6 | C15 | H7 | 6.3° | 0.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 79.1° | 180.0° |
| C7 | N1 | C8 | H3 | 160.1° | 60.0° |
| C7 | N1 | C8 | H4 | 41.6° | 60.0° |
| C8 | N1 | C7 | O3 | 2.3° | 5.0° |
| N1 | C8 | C9 | H3 | 120.8° | 120.0° |
| N1 | C8 | C9 | H4 | 120.8° | 120.0° |
| N1 | C8 | C9 | C10 | 43.2° | 90.0° |
| N1 | C8 | C9 | C14 | 138.5° | 90.0° |
| N1 | C8 | H3 | H4 | 117.6° | 120.0° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H10 | 0.9° | 0.1° |
| C4 | C3 | C2 | C1 | 0.3° | 0.4° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C3 | C4 | C5 | H2 | 6.0° | 0.0° |
| C4 | C3 | C2 | H9 | 179.7° | 179.6° |
| O3 | C7 | N1 | H1 | 177.8° | 174.6° |
| O1 | C1 | C2 | C3 | 179.6° | 180.0° |
| O1 | C1 | C2 | H9 | 0.4° | 0.0° |
| C1 | C2 | C3 | H9 | 180.0° | 179.9° |
| C2 | C1 | O1 | H8 | 0.0° | 90.0° |
| C1 | C2 | C3 | H10 | 179.7° | 179.6° |
| C8 | C9 | C10 | C14 | 178.3° | 180.0° |
| C8 | C9 | C10 | C11 | 178.7° | 180.0° |
| C8 | C9 | C14 | C13 | 179.1° | 179.4° |
| C9 | C8 | N1 | H1 | 100.9° | 0.3° |
| C9 | C8 | H3 | H4 | 117.6° | 120.0° |
| C8 | C9 | C10 | H5 | 1.3° | 0.3° |
| C8 | C9 | C14 | H13 | 0.9° | 0.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 0.8° | 0.5° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | C9 | C8 | H3 | 77.5° | 30.0° |
| C10 | C9 | C8 | H4 | 164.0° | 150.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C14 | H13 | 179.2° | 180.0° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C14 | C13 | H13 | 180.0° | 179.5° |
| C9 | C14 | C13 | C12 | 0.8° | 0.8° |
| C14 | C9 | C8 | H3 | 100.7° | 150.0° |
| C14 | C9 | C8 | H4 | 17.7° | 30.0° |
| C14 | C9 | C10 | H5 | 179.6° | 179.7° |
| C9 | C14 | C13 | H6 | 179.2° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | O2 | 179.8° | 179.5° |
| C14 | C13 | C12 | C11 | 0.4° | 0.6° |
| C14 | C13 | C12 | H6 | 180.0° | 179.4° |
| C14 | C13 | C12 | O2 | 179.5° | 180.0° |
| C11 | C12 | C13 | O2 | 179.9° | 179.5° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C11 | C12 | O2 | H12 | 180.0° | 90.5° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | O2 | H12 | 0.1° | 90.0° |
| C12 | C13 | C14 | H13 | 179.2° | 179.7° |
| O2 | C12 | C13 | H6 | 0.6° | 0.5° |
| O2 | C12 | C11 | H11 | 0.1° | 0.6° |
| H1 | N1 | C8 | H3 | 19.9° | 120.3° |
| H1 | N1 | C8 | H4 | 138.3° | 119.7° |
| H5 | C10 | C11 | H11 | 0.0° | 0.0° |
| H6 | C13 | C14 | H13 | 0.8° | 0.2° |
| H9 | C2 | C3 | H10 | 0.3° | 0.5° |
