2HI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O5 | sing | 1.36Å | 1.34Å | |
| O1 | C9 | sing | 1.42Å | 1.45Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.52Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C10 | sing | 1.51Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | O4 | sing | 1.36Å | 1.35Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C1 | C6 | C5 | 119.4° | 120.7° |
| C1 | C6 | O5 | 119.9° | 119.7° |
| C3 | C2 | H2 | 120.3° | 120.1° |
| C2 | C3 | C4 | 121.3° | 120.7° |
| C2 | C3 | C7 | 118.7° | 120.0° |
| C4 | C3 | C7 | 120.0° | 119.3° |
| C3 | C4 | C5 | 117.6° | 118.6° |
| C3 | C4 | O1 | 122.0° | 122.8° |
| C3 | C7 | O2 | 122.4° | 122.4° |
| C3 | C7 | C8 | 116.2° | 115.1° |
| C5 | C4 | O1 | 120.4° | 118.6° |
| C4 | C5 | C6 | 121.4° | 120.2° |
| C4 | C5 | H5 | 119.3° | 119.9° |
| C4 | O1 | C9 | 116.1° | 111.4° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | O5 | 120.8° | 119.7° |
| C6 | O5 | HO5 | 109.5° | 106.8° |
| O1 | C9 | C8 | 113.4° | 109.8° |
| O1 | C9 | O3 | 102.7° | 109.4° |
| O1 | C9 | H9 | 112.6° | 109.4° |
| O2 | C7 | C8 | 121.4° | 122.5° |
| C7 | C8 | C9 | 111.6° | 106.0° |
| C7 | C8 | C10 | 103.7° | 110.1° |
| C7 | C8 | H8 | 113.5° | 110.2° |
| C9 | C8 | C10 | 113.7° | 110.2° |
| C9 | C8 | H8 | 103.4° | 110.1° |
| C8 | C9 | O3 | 112.6° | 109.4° |
| C8 | C9 | H9 | 102.6° | 109.4° |
| C10 | C8 | H8 | 111.3° | 110.1° |
| C8 | C10 | C11 | 122.6° | 120.0° |
| C8 | C10 | C15 | 119.8° | 119.9° |
| O3 | C9 | H9 | 113.4° | 109.4° |
| C9 | O3 | HO3 | 109.5° | 106.8° |
| C11 | C10 | C15 | 117.7° | 120.1° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C10 | C11 | H11 | 119.4° | 120.0° |
| C10 | C15 | C14 | 120.6° | 120.0° |
| C10 | C15 | H15 | 119.7° | 120.0° |
| C12 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C14 | 118.7° | 119.9° |
| C12 | C13 | O4 | 120.6° | 120.1° |
| C14 | C13 | O4 | 120.8° | 120.1° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C13 | C14 | H14 | 119.4° | 120.0° |
| C13 | O4 | HO4 | 109.5° | 106.8° |
| C15 | C14 | H14 | 119.4° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 1.0° |
| C1 | C2 | C3 | C7 | 178.5° | 178.2° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C1 | C6 | O5 | 179.7° | 179.5° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.1° |
| C1 | C6 | C5 | O5 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C1 | C6 | O5 | HO5 | 97.9° | 90.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.9° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H1 | C1 | C6 | C5 | 179.6° | 179.6° |
| H1 | C1 | C6 | O5 | 0.3° | 0.4° |
| C2 | C3 | C4 | C7 | 179.5° | 179.2° |
| C2 | C3 | C4 | C5 | 0.7° | 1.4° |
| C2 | C3 | C4 | O1 | 179.1° | 178.4° |
| C2 | C3 | C7 | O2 | 1.3° | 6.1° |
| C2 | C3 | C7 | C8 | 175.8° | 173.9° |
| H2 | C2 | C3 | C4 | 179.0° | 179.0° |
| H2 | C2 | C3 | C7 | 1.5° | 1.8° |
| C3 | C4 | C5 | O1 | 179.9° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.9° |
| C3 | C4 | C5 | H5 | 179.9° | 179.2° |
| C3 | C4 | O1 | C9 | 21.5° | 30.6° |
| C4 | C3 | C7 | O2 | 179.2° | 173.1° |
| C4 | C3 | C7 | C8 | 3.7° | 6.8° |
| C7 | C3 | C4 | C5 | 178.8° | 177.8° |
| C7 | C3 | C4 | O1 | 1.4° | 2.3° |
| C3 | C7 | O2 | C8 | 177.0° | 180.0° |
| C3 | C7 | C8 | C9 | 29.0° | 35.6° |
| C3 | C7 | C8 | C10 | 93.8° | 83.6° |
| C3 | C7 | C8 | H8 | 145.3° | 154.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O5 | 179.5° | 180.0° |
| C5 | C4 | O1 | C9 | 158.4° | 149.5° |
| O1 | C4 | C5 | C6 | 180.0° | 179.0° |
| O1 | C4 | C5 | H5 | 0.0° | 1.0° |
| C4 | O1 | C9 | C8 | 48.3° | 62.8° |
| C4 | O1 | C9 | O3 | 73.5° | 57.3° |
| C4 | O1 | C9 | H9 | 164.2° | 177.1° |
| C5 | C6 | O5 | HO5 | 82.0° | 90.1° |
| H5 | C5 | C6 | O5 | 0.6° | 0.1° |
| O1 | C9 | C8 | C7 | 51.4° | 64.6° |
| O1 | C9 | C8 | O3 | 116.0° | 120.1° |
| O1 | C9 | C8 | H9 | 121.7° | 120.1° |
| O1 | C9 | C8 | C10 | 65.5° | 54.6° |
| O1 | C9 | C8 | H8 | 173.7° | 176.2° |
| O1 | C9 | O3 | H9 | 121.7° | 119.8° |
| O1 | C9 | O3 | HO3 | 99.5° | 59.8° |
| O2 | C7 | C8 | C9 | 153.9° | 144.4° |
| O2 | C7 | C8 | C10 | 83.3° | 96.4° |
| O2 | C7 | C8 | H8 | 37.6° | 25.3° |
| C7 | C8 | C9 | C10 | 116.8° | 119.2° |
| C7 | C8 | C9 | H8 | 122.3° | 119.2° |
| C7 | C8 | C10 | H8 | 122.3° | 121.7° |
| C7 | C8 | C9 | O3 | 64.7° | 55.5° |
| C7 | C8 | C9 | H9 | 173.1° | 175.3° |
| C7 | C8 | C10 | C11 | 85.2° | 120.0° |
| C7 | C8 | C10 | C15 | 93.2° | 60.3° |
| C9 | C8 | C10 | H8 | 116.3° | 121.6° |
| C8 | C9 | O3 | H9 | 116.0° | 119.8° |
| C8 | C9 | O3 | HO3 | 138.2° | 179.8° |
| C9 | C8 | C10 | C11 | 36.1° | 123.3° |
| C9 | C8 | C10 | C15 | 145.4° | 56.3° |
| C10 | C8 | C9 | O3 | 178.5° | 174.7° |
| C10 | C8 | C9 | H9 | 56.2° | 65.5° |
| C8 | C10 | C11 | C15 | 178.5° | 179.7° |
| C8 | C10 | C11 | C12 | 178.4° | 180.0° |
| C8 | C10 | C11 | H11 | 1.6° | 0.0° |
| C8 | C10 | C15 | C14 | 178.5° | 179.7° |
| C8 | C10 | C15 | H15 | 1.5° | 0.3° |
| H8 | C8 | C9 | O3 | 57.6° | 63.7° |
| H8 | C8 | C9 | H9 | 64.6° | 56.1° |
| H8 | C8 | C10 | C11 | 152.4° | 1.7° |
| H8 | C8 | C10 | C15 | 29.1° | 178.0° |
| H9 | C9 | O3 | HO3 | 22.2° | 60.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.6° |
| C11 | C10 | C15 | H15 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.1° | 0.4° |
| C15 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.1° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.4° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | O4 | 179.7° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 179.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | O4 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C12 | C13 | O4 | HO4 | 103.0° | 89.9° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | O4 | 0.3° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | O4 | HO4 | 76.9° | 90.0° |
| O4 | C13 | C14 | C15 | 179.7° | 179.7° |
| O4 | C13 | C14 | H14 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.3° |
