HI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C17 | sing | 1.51Å | 1.51Å | |
| N1 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C16 | sing | 1.35Å | 1.22Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C19 | sing | 1.36Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C18 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C3 | sing | 1.48Å | 1.46Å | |
| O3 | C16 | doub | 1.22Å | 1.35Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | N3 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O5 | N3 | sing | 1.22Å | 1.24Å | |
| C6 | F1 | sing | 1.35Å | 1.49Å | |
| C7 | C21 | doub | 1.39Å | 1.35Å | |
| C8 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C22 | sing | 1.51Å | 1.52Å | |
| C10 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C7 | sing | 1.48Å | 1.45Å | |
| C13 | C10 | sing | 1.47Å | 1.42Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C12 | sing | 1.46Å | 1.45Å | |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | N2 | sing | 1.35Å | 1.39Å | |
| C18 | C7 | sing | 1.42Å | 1.52Å | |
| C19 | C20 | doub | 1.36Å | 1.34Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.40Å | 1.45Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 120.0° |
| C2 | C1 | C17 | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C6 | C1 | C17 | 121.1° | 120.0° |
| C1 | C6 | C5 | 121.6° | 119.9° |
| C1 | C6 | F1 | 119.2° | 120.0° |
| C1 | C17 | N1 | 112.3° | 109.5° |
| C1 | C17 | H17 | 108.5° | 109.5° |
| C1 | C17 | H17A | 108.5° | 109.5° |
| N1 | C11 | C10 | 107.3° | 108.0° |
| N1 | C11 | C15 | 131.2° | 132.8° |
| C11 | N1 | C12 | 110.7° | 110.1° |
| C11 | N1 | C17 | 123.0° | 124.9° |
| C16 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C16 | O3 | 122.3° | 120.0° |
| O1 | C16 | C12 | 125.2° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C2 | C3 | N3 | 120.3° | 120.0° |
| C19 | N2 | HN2 | 118.4° | 119.5° |
| C19 | N2 | C18 | 123.2° | 121.0° |
| N2 | C19 | C20 | 120.3° | 121.2° |
| N2 | C19 | H19 | 119.8° | 119.4° |
| HN2 | N2 | C18 | 118.4° | 119.5° |
| O2 | C18 | N2 | 122.0° | 120.1° |
| O2 | C18 | C7 | 121.2° | 120.1° |
| C4 | C3 | N3 | 118.5° | 119.9° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C3 | N3 | O4 | 117.2° | 120.0° |
| C3 | N3 | O5 | 117.9° | 120.0° |
| O3 | C16 | C12 | 112.4° | 120.0° |
| C5 | C4 | H4 | 120.5° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| O4 | N3 | O5 | 124.8° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | F1 | 119.2° | 120.1° |
| C21 | C7 | C13 | 122.8° | 120.5° |
| C21 | C7 | C18 | 117.6° | 118.9° |
| C7 | C21 | C20 | 121.7° | 119.0° |
| C7 | C21 | H21 | 119.1° | 120.6° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | C22 | 120.3° | 119.7° |
| C9 | C8 | C10 | 120.3° | 119.8° |
| C8 | C9 | C14 | 119.6° | 120.5° |
| H8 | C8 | C10 | 119.9° | 120.2° |
| C22 | C9 | C14 | 120.1° | 119.8° |
| C9 | C22 | C23 | 111.4° | 109.5° |
| C9 | C22 | H22 | 108.8° | 109.4° |
| C9 | C22 | H22A | 108.8° | 109.5° |
| C8 | C10 | C11 | 118.9° | 120.0° |
| C8 | C10 | C13 | 133.9° | 133.5° |
| C10 | C11 | C15 | 121.5° | 119.2° |
| C11 | C10 | C13 | 107.2° | 106.6° |
| C11 | C15 | C14 | 118.5° | 119.9° |
| C11 | C15 | H15 | 120.7° | 120.1° |
| N1 | C12 | C13 | 106.6° | 108.9° |
| N1 | C12 | C16 | 127.8° | 125.5° |
| C12 | N1 | C17 | 126.3° | 125.0° |
| C12 | C13 | C7 | 126.5° | 126.8° |
| C12 | C13 | C10 | 108.2° | 106.4° |
| C13 | C12 | C16 | 125.6° | 125.6° |
| C7 | C13 | C10 | 125.3° | 126.8° |
| C13 | C7 | C18 | 119.5° | 120.6° |
| C9 | C14 | H14 | 119.4° | 119.6° |
| C9 | C14 | C15 | 121.2° | 120.7° |
| H14 | C14 | C15 | 119.4° | 119.7° |
| C14 | C15 | H15 | 120.8° | 120.0° |
| N1 | C17 | H17 | 108.5° | 109.5° |
| N1 | C17 | H17A | 108.5° | 109.5° |
| H17 | C17 | H17A | 110.4° | 109.4° |
| N2 | C18 | C7 | 116.8° | 119.8° |
| C20 | C19 | H19 | 119.8° | 119.4° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| H20 | C20 | C21 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.1° | 120.4° |
| C23 | C22 | H22 | 108.8° | 109.4° |
| C23 | C22 | H22A | 108.9° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.4° |
| C22 | C23 | H23B | 109.4° | 109.5° |
| H22 | C22 | H22A | 110.1° | 109.4° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C17 | 178.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | N3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C2 | C1 | C6 | F1 | 178.9° | 180.0° |
| C2 | C1 | C17 | N1 | 74.3° | 100.0° |
| C2 | C1 | C17 | H17 | 45.7° | 140.0° |
| C2 | C1 | C17 | H17A | 165.7° | 20.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.1° |
| C1 | C6 | C5 | F1 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C1 | C17 | N1 | 104.7° | 80.3° |
| C6 | C1 | C17 | H17 | 135.3° | 39.8° |
| C6 | C1 | C17 | H17A | 15.4° | 159.7° |
| C1 | C17 | N1 | C11 | 109.6° | 90.0° |
| C17 | C1 | C2 | C3 | 179.3° | 179.7° |
| C17 | C1 | C2 | H2 | 0.7° | 0.3° |
| C17 | C1 | C6 | C5 | 180.0° | 179.7° |
| C17 | C1 | C6 | F1 | 0.0° | 0.2° |
| C1 | C17 | N1 | C12 | 69.8° | 90.3° |
| C1 | C17 | N1 | H17 | 120.0° | 120.0° |
| C1 | C17 | N1 | H17A | 120.0° | 120.0° |
| C1 | C17 | H17 | H17A | 118.8° | 120.0° |
| N1 | C11 | C10 | C8 | 179.6° | 180.0° |
| N1 | C11 | C10 | C15 | 180.0° | 180.0° |
| C11 | N1 | C12 | C17 | 179.5° | 179.8° |
| C11 | N1 | C12 | C13 | 0.9° | 0.0° |
| N1 | C11 | C10 | C13 | 0.6° | 0.0° |
| N1 | C11 | C15 | C14 | 180.0° | 180.0° |
| N1 | C11 | C15 | H15 | 0.0° | 0.1° |
| C11 | N1 | C12 | C16 | 178.7° | 180.0° |
| C11 | N1 | C17 | H17 | 130.4° | 30.1° |
| C11 | N1 | C17 | H17A | 10.4° | 150.0° |
| O1 | C16 | O3 | C12 | 177.3° | 179.9° |
| O1 | C16 | C12 | N1 | 141.4° | 0.0° |
| O1 | C16 | C12 | C13 | 38.2° | 180.0° |
| HO1 | O1 | C16 | O3 | 0.0° | 0.1° |
| HO1 | O1 | C16 | C12 | 177.0° | 180.0° |
| C2 | C3 | C4 | N3 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C2 | C3 | N3 | O4 | 164.3° | 0.1° |
| C2 | C3 | N3 | O5 | 18.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | N3 | 0.2° | 0.0° |
| C19 | N2 | HN2 | C18 | 180.0° | 179.6° |
| C19 | N2 | C18 | O2 | 179.8° | 180.0° |
| C19 | N2 | C18 | C7 | 0.3° | 0.1° |
| N2 | C19 | C20 | H19 | 180.0° | 179.9° |
| N2 | C19 | C20 | H20 | 179.4° | 180.0° |
| N2 | C19 | C20 | C21 | 0.6° | 0.0° |
| HN2 | N2 | C18 | O2 | 0.2° | 0.4° |
| HN2 | N2 | C18 | C7 | 179.7° | 179.7° |
| HN2 | N2 | C19 | C20 | 179.4° | 179.9° |
| HN2 | N2 | C19 | H19 | 0.5° | 0.0° |
| O2 | C18 | C7 | C21 | 179.0° | 179.5° |
| O2 | C18 | C7 | C13 | 1.2° | 0.2° |
| O2 | C18 | N2 | C7 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | N3 | O4 | 16.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | N3 | O5 | 161.7° | 0.0° |
| N3 | C3 | C4 | C5 | 179.6° | 180.0° |
| N3 | C3 | C4 | H4 | 0.4° | 0.1° |
| C3 | N3 | O4 | O5 | 177.5° | 180.0° |
| O3 | C16 | C12 | N1 | 41.4° | 180.0° |
| O3 | C16 | C12 | C13 | 139.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | F1 | 179.1° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | F1 | 0.9° | 0.1° |
| C21 | C7 | C13 | C12 | 132.3° | 90.0° |
| C21 | C7 | C13 | C18 | 177.7° | 179.3° |
| C21 | C7 | C13 | C10 | 48.1° | 90.0° |
| C21 | C7 | C18 | N2 | 1.1° | 0.4° |
| C7 | C21 | C20 | C19 | 0.3° | 0.5° |
| C7 | C21 | C20 | H20 | 179.7° | 179.5° |
| C7 | C21 | C20 | H21 | 180.0° | 179.3° |
| C9 | C8 | H8 | C10 | 180.0° | 180.0° |
| C8 | C9 | C22 | C14 | 180.0° | 180.0° |
| C9 | C8 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C10 | C13 | 179.3° | 180.0° |
| C8 | C9 | C14 | H14 | 179.7° | 180.0° |
| C8 | C9 | C14 | C15 | 0.3° | 0.1° |
| C8 | C9 | C22 | C23 | 99.8° | 90.0° |
| C8 | C9 | C22 | H22 | 140.1° | 150.0° |
| C8 | C9 | C22 | H22A | 20.2° | 30.0° |
| H8 | C8 | C9 | C22 | 0.1° | 0.0° |
| H8 | C8 | C10 | C11 | 179.6° | 180.0° |
| H8 | C8 | C10 | C13 | 0.7° | 0.0° |
| H8 | C8 | C9 | C14 | 179.9° | 179.9° |
| C22 | C9 | C8 | C10 | 179.9° | 180.0° |
| C22 | C9 | C14 | H14 | 0.3° | 0.1° |
| C22 | C9 | C14 | C15 | 179.7° | 180.0° |
| C9 | C22 | C23 | H22 | 120.0° | 120.0° |
| C9 | C22 | C23 | H22A | 120.0° | 120.1° |
| C9 | C22 | H22 | H22A | 119.2° | 120.0° |
| C9 | C22 | C23 | H23 | 180.0° | 180.0° |
| C9 | C22 | C23 | H23A | 60.0° | 60.0° |
| C9 | C22 | C23 | H23B | 60.0° | 59.9° |
| C8 | C10 | C11 | C13 | 179.8° | 180.0° |
| C8 | C10 | C11 | C15 | 0.4° | 0.0° |
| C8 | C10 | C13 | C12 | 179.1° | 180.0° |
| C8 | C10 | C13 | C7 | 1.3° | 0.0° |
| C10 | C8 | C9 | C14 | 0.1° | 0.0° |
| C10 | C11 | N1 | C12 | 0.2° | 0.0° |
| C11 | C10 | C13 | C12 | 1.2° | 0.0° |
| C11 | C10 | C13 | C7 | 178.4° | 180.0° |
| C10 | C11 | C15 | C14 | 0.0° | 0.0° |
| C10 | C11 | C15 | H15 | 180.0° | 179.9° |
| C10 | C11 | N1 | C17 | 179.7° | 179.8° |
| C15 | C11 | N1 | C12 | 179.8° | 180.0° |
| C15 | C11 | C10 | C13 | 179.4° | 180.0° |
| C11 | C15 | C14 | C9 | 0.3° | 0.1° |
| C11 | C15 | C14 | H14 | 179.7° | 179.9° |
| C11 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C11 | N1 | C17 | 0.3° | 0.2° |
| N1 | C12 | C13 | C16 | 179.6° | 180.0° |
| N1 | C12 | C13 | C7 | 178.3° | 180.0° |
| N1 | C12 | C13 | C10 | 1.3° | 0.0° |
| C12 | N1 | C17 | H17 | 50.2° | 149.7° |
| C12 | N1 | C17 | H17A | 170.2° | 29.7° |
| C12 | C13 | C7 | C10 | 179.5° | 180.0° |
| C13 | C12 | N1 | C17 | 179.6° | 179.8° |
| C12 | C13 | C7 | C18 | 50.0° | 89.2° |
| C7 | C13 | C12 | C16 | 2.1° | 0.0° |
| C13 | C7 | C18 | N2 | 179.0° | 179.7° |
| C13 | C7 | C21 | C20 | 178.9° | 180.0° |
| C13 | C7 | C21 | H21 | 1.1° | 0.7° |
| C10 | C13 | C12 | C16 | 178.3° | 180.0° |
| C10 | C13 | C7 | C18 | 129.6° | 90.7° |
| C9 | C14 | H14 | C15 | 180.0° | 179.9° |
| C9 | C14 | C15 | H15 | 179.7° | 179.9° |
| C14 | C9 | C22 | C23 | 80.1° | 90.0° |
| C14 | C9 | C22 | H22 | 39.9° | 29.9° |
| C14 | C9 | C22 | H22A | 159.8° | 149.9° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| C16 | C12 | N1 | C17 | 0.8° | 0.2° |
| N1 | C17 | H17 | H17A | 118.9° | 120.0° |
| C18 | N2 | C19 | C20 | 0.6° | 0.3° |
| C18 | N2 | C19 | H19 | 179.5° | 179.6° |
| C18 | C7 | C21 | C20 | 1.1° | 0.7° |
| C18 | C7 | C21 | H21 | 178.9° | 180.0° |
| C19 | C20 | H20 | C21 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.7° | 179.8° |
| H19 | C19 | C20 | H20 | 0.6° | 0.1° |
| H19 | C19 | C20 | C21 | 179.4° | 179.9° |
| H20 | C20 | C21 | H21 | 0.3° | 0.2° |
| C23 | C22 | H22 | H22A | 119.2° | 119.9° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.0° |
| C22 | C23 | H23A | H23B | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 60.0° | 60.0° |
| H22 | C22 | C23 | H23A | 180.0° | 180.0° |
| H22 | C22 | C23 | H23B | 60.0° | 60.0° |
| H22A | C22 | C23 | H23 | 60.0° | 59.9° |
| H22A | C22 | C23 | H23A | 60.0° | 60.1° |
| H22A | C22 | C23 | H23B | 180.0° | 180.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
