IH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C15 | sing | 1.34Å | 1.36Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C15 | O4 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.51Å | 1.45Å | |
| C13 | C01 | sing | 1.51Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C01 | C03 | sing | 1.38Å | 1.46Å | Aromatic |
| C11 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| C09 | CL6 | sing | 1.74Å | 1.67Å | |
| C07 | O2 | sing | 1.36Å | 1.36Å | |
| C07 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.47Å | |
| C2 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | O1 | sing | 1.36Å | 1.39Å | |
| C8 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C6 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C6 | C14 | sing | 1.51Å | 1.58Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C18 | sing | 1.53Å | 1.58Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C05 | C03 | doub | 1.38Å | 1.43Å | Aromatic |
| C05 | CL5 | sing | 1.74Å | 1.70Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O3 | HO3 | 109.5° | 117.0° |
| O3 | C15 | O4 | 126.1° | 120.1° |
| O3 | C15 | C13 | 113.3° | 120.0° |
| O4 | C15 | C13 | 120.6° | 120.0° |
| C15 | C13 | C01 | 121.7° | 109.5° |
| C15 | C13 | H131 | 106.4° | 109.4° |
| C15 | C13 | H132 | 106.3° | 109.5° |
| C01 | C13 | H131 | 106.3° | 109.5° |
| C01 | C13 | H132 | 106.4° | 109.5° |
| C13 | C01 | C11 | 114.9° | 120.0° |
| C13 | C01 | C03 | 125.8° | 119.9° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| C11 | C01 | C03 | 119.4° | 120.1° |
| C01 | C11 | C09 | 120.3° | 120.1° |
| C01 | C11 | H11 | 119.9° | 119.9° |
| C01 | C03 | C05 | 119.1° | 120.1° |
| C01 | C03 | H03 | 120.5° | 120.0° |
| C09 | C11 | H11 | 119.8° | 120.0° |
| C11 | C09 | C07 | 121.0° | 119.9° |
| C11 | C09 | CL6 | 118.7° | 120.0° |
| C07 | C09 | CL6 | 120.3° | 120.1° |
| C09 | C07 | O2 | 125.6° | 120.1° |
| C09 | C07 | C05 | 118.4° | 119.9° |
| O2 | C07 | C05 | 116.1° | 120.1° |
| C07 | O2 | C2 | 119.7° | 118.0° |
| C07 | C05 | C03 | 121.9° | 119.9° |
| C07 | C05 | CL5 | 120.7° | 120.0° |
| O2 | C2 | C12 | 123.7° | 120.0° |
| O2 | C2 | C4 | 117.8° | 120.0° |
| C12 | C2 | C4 | 118.5° | 120.0° |
| C2 | C12 | C10 | 119.9° | 120.0° |
| C2 | C12 | H12 | 120.0° | 120.0° |
| C2 | C4 | C6 | 121.6° | 120.0° |
| C2 | C4 | H4 | 119.2° | 120.0° |
| C10 | C12 | H12 | 120.0° | 120.0° |
| C12 | C10 | C8 | 121.2° | 120.0° |
| C12 | C10 | H10 | 119.4° | 120.0° |
| C8 | C10 | H10 | 119.4° | 120.0° |
| C10 | C8 | O1 | 119.1° | 120.0° |
| C10 | C8 | C6 | 120.6° | 120.0° |
| O1 | C8 | C6 | 120.3° | 120.0° |
| C8 | O1 | HO1 | 109.5° | 114.0° |
| C8 | C6 | C4 | 118.3° | 120.0° |
| C8 | C6 | C14 | 120.2° | 120.0° |
| C4 | C6 | C14 | 121.6° | 120.0° |
| C6 | C4 | H4 | 119.2° | 120.0° |
| C6 | C14 | C16 | 107.2° | 109.5° |
| C6 | C14 | C18 | 112.9° | 109.5° |
| C6 | C14 | H14 | 109.1° | 109.4° |
| C16 | C14 | C18 | 109.1° | 109.5° |
| C16 | C14 | H14 | 109.5° | 109.5° |
| C14 | C16 | H161 | 109.5° | 109.5° |
| C14 | C16 | H162 | 109.5° | 109.5° |
| C14 | C16 | H163 | 109.5° | 109.5° |
| C18 | C14 | H14 | 109.0° | 109.5° |
| C14 | C18 | H181 | 109.5° | 109.5° |
| C14 | C18 | H182 | 109.5° | 109.5° |
| C14 | C18 | H183 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| C03 | C05 | CL5 | 117.4° | 120.0° |
| C05 | C03 | H03 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C15 | O4 | C13 | 178.9° | 180.0° |
| O3 | C15 | C13 | C01 | 62.5° | 179.9° |
| O3 | C15 | C13 | H131 | 175.8° | 60.0° |
| O3 | C15 | C13 | H132 | 59.2° | 60.0° |
| HO3 | O3 | C15 | O4 | 0.0° | 0.0° |
| HO3 | O3 | C15 | C13 | 178.9° | 180.0° |
| O4 | C15 | C13 | C01 | 118.5° | 0.1° |
| O4 | C15 | C13 | H131 | 3.1° | 120.0° |
| O4 | C15 | C13 | H132 | 119.7° | 120.0° |
| C15 | C13 | C01 | H131 | 121.7° | 119.9° |
| C15 | C13 | C01 | H132 | 121.7° | 120.0° |
| C15 | C13 | H131 | H132 | 114.5° | 120.0° |
| C15 | C13 | C01 | C11 | 131.2° | 90.0° |
| C15 | C13 | C01 | C03 | 49.5° | 90.3° |
| C01 | C13 | H131 | H132 | 114.5° | 120.1° |
| C13 | C01 | C11 | C03 | 179.3° | 179.7° |
| C13 | C01 | C11 | C09 | 179.3° | 180.0° |
| C13 | C01 | C11 | H11 | 0.7° | 0.1° |
| C13 | C01 | C03 | C05 | 178.7° | 179.8° |
| C13 | C01 | C03 | H03 | 1.3° | 0.0° |
| H131 | C13 | C01 | C11 | 107.0° | 29.9° |
| H131 | C13 | C01 | C03 | 72.2° | 149.8° |
| H132 | C13 | C01 | C11 | 9.5° | 150.0° |
| H132 | C13 | C01 | C03 | 171.2° | 29.7° |
| C01 | C11 | C09 | H11 | 180.0° | 179.9° |
| C01 | C11 | C09 | C07 | 0.4° | 0.1° |
| C01 | C11 | C09 | CL6 | 178.8° | 180.0° |
| C11 | C01 | C03 | C05 | 0.5° | 0.5° |
| C11 | C01 | C03 | H03 | 179.5° | 179.7° |
| C03 | C01 | C11 | C09 | 0.0° | 0.3° |
| C03 | C01 | C11 | H11 | 180.0° | 179.8° |
| C01 | C03 | C05 | C07 | 0.6° | 0.5° |
| C01 | C03 | C05 | H03 | 180.0° | 179.8° |
| C01 | C03 | C05 | CL5 | 179.2° | 179.7° |
| C11 | C09 | C07 | CL6 | 179.2° | 180.0° |
| C11 | C09 | C07 | O2 | 179.1° | 179.9° |
| C11 | C09 | C07 | C05 | 0.3° | 0.0° |
| H11 | C11 | C09 | C07 | 179.6° | 179.9° |
| H11 | C11 | C09 | CL6 | 1.1° | 0.1° |
| C09 | C07 | O2 | C05 | 179.4° | 179.9° |
| C09 | C07 | O2 | C2 | 88.8° | 90.0° |
| C09 | C07 | C05 | C03 | 0.2° | 0.2° |
| C09 | C07 | C05 | CL5 | 179.6° | 180.0° |
| CL6 | C09 | C07 | O2 | 1.6° | 0.1° |
| CL6 | C09 | C07 | C05 | 179.0° | 180.0° |
| C07 | O2 | C2 | C12 | 29.3° | 0.0° |
| C07 | O2 | C2 | C4 | 151.4° | 179.8° |
| O2 | C07 | C05 | C03 | 179.7° | 179.7° |
| O2 | C07 | C05 | CL5 | 0.1° | 0.1° |
| C05 | C07 | O2 | C2 | 90.7° | 89.9° |
| C07 | C05 | C03 | CL5 | 179.8° | 179.8° |
| C07 | C05 | C03 | H03 | 179.4° | 179.7° |
| O2 | C2 | C12 | C4 | 179.4° | 179.8° |
| O2 | C2 | C12 | C10 | 179.4° | 180.0° |
| O2 | C2 | C12 | H12 | 0.5° | 0.1° |
| O2 | C2 | C4 | C6 | 179.5° | 179.8° |
| O2 | C2 | C4 | H4 | 0.5° | 0.0° |
| C2 | C12 | C10 | H12 | 180.0° | 179.9° |
| C2 | C12 | C10 | C8 | 0.4° | 0.1° |
| C2 | C12 | C10 | H10 | 179.7° | 180.0° |
| C12 | C2 | C4 | C6 | 0.1° | 0.4° |
| C12 | C2 | C4 | H4 | 179.9° | 179.8° |
| C4 | C2 | C12 | C10 | 0.1° | 0.1° |
| C4 | C2 | C12 | H12 | 179.9° | 179.7° |
| C2 | C4 | C6 | C8 | 0.3° | 0.4° |
| C2 | C4 | C6 | H4 | 180.0° | 179.8° |
| C2 | C4 | C6 | C14 | 179.9° | 179.8° |
| C12 | C10 | C8 | H10 | 180.0° | 179.9° |
| C12 | C10 | C8 | O1 | 179.8° | 180.0° |
| C12 | C10 | C8 | C6 | 0.6° | 0.1° |
| H12 | C12 | C10 | C8 | 179.6° | 180.0° |
| H12 | C12 | C10 | H10 | 0.4° | 0.2° |
| C10 | C8 | O1 | C6 | 179.6° | 179.9° |
| C10 | C8 | O1 | HO1 | 180.0° | 90.0° |
| C10 | C8 | C6 | C4 | 0.6° | 0.1° |
| C10 | C8 | C6 | C14 | 179.9° | 180.0° |
| H10 | C10 | C8 | O1 | 0.2° | 0.1° |
| H10 | C10 | C8 | C6 | 179.4° | 180.0° |
| O1 | C8 | C6 | C4 | 179.8° | 179.8° |
| O1 | C8 | C6 | C14 | 0.2° | 0.0° |
| C6 | C8 | O1 | HO1 | 0.4° | 90.0° |
| C8 | C6 | C4 | C14 | 179.6° | 179.8° |
| C8 | C6 | C4 | H4 | 179.7° | 179.8° |
| C8 | C6 | C14 | C16 | 97.9° | 120.0° |
| C8 | C6 | C14 | C18 | 142.0° | 120.0° |
| C8 | C6 | C14 | H14 | 20.7° | 0.0° |
| C4 | C6 | C14 | C16 | 82.6° | 59.8° |
| C4 | C6 | C14 | C18 | 37.5° | 60.2° |
| C4 | C6 | C14 | H14 | 158.9° | 179.8° |
| C14 | C6 | C4 | H4 | 0.1° | 0.1° |
| C6 | C14 | C16 | C18 | 122.5° | 120.0° |
| C6 | C14 | C16 | H14 | 118.2° | 120.0° |
| C6 | C14 | C18 | H14 | 121.4° | 120.0° |
| C6 | C14 | C16 | H161 | 180.0° | 60.0° |
| C6 | C14 | C16 | H162 | 60.0° | 180.0° |
| C6 | C14 | C16 | H163 | 60.0° | 60.0° |
| C6 | C14 | C18 | H181 | 180.0° | 60.0° |
| C6 | C14 | C18 | H182 | 60.0° | 60.0° |
| C6 | C14 | C18 | H183 | 60.0° | 180.0° |
| C16 | C14 | C18 | H14 | 119.6° | 120.0° |
| C14 | C16 | H161 | H162 | 120.0° | 120.0° |
| C14 | C16 | H161 | H163 | 120.0° | 120.0° |
| C14 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C14 | C18 | H181 | 61.0° | 60.0° |
| C16 | C14 | C18 | H182 | 179.0° | 180.0° |
| C16 | C14 | C18 | H183 | 59.0° | 60.0° |
| C18 | C14 | C16 | H161 | 57.5° | 60.0° |
| C18 | C14 | C16 | H162 | 62.5° | 60.0° |
| C18 | C14 | C16 | H163 | 177.4° | 180.0° |
| C14 | C18 | H181 | H182 | 120.0° | 120.0° |
| C14 | C18 | H181 | H183 | 120.0° | 120.1° |
| C14 | C18 | H182 | H183 | 120.0° | 120.0° |
| H14 | C14 | C16 | H161 | 61.8° | 180.0° |
| H14 | C14 | C16 | H162 | 178.2° | 60.0° |
| H14 | C14 | C16 | H163 | 58.2° | 60.0° |
| H14 | C14 | C18 | H181 | 58.6° | 180.0° |
| H14 | C14 | C18 | H182 | 61.4° | 60.0° |
| H14 | C14 | C18 | H183 | 178.6° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| CL5 | C05 | C03 | H03 | 0.8° | 0.1° |
