IRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O13 | C9 | doub | 1.22Å | 1.23Å | |
| C3 | C9 | sing | 1.47Å | 1.40Å | |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.40Å | |
| C6 | O29 | sing | 1.36Å | 1.36Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O12 | sing | 1.35Å | 1.37Å | |
| O27 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C11 | doub | 1.36Å | 1.40Å | |
| O12 | C11 | sing | 1.34Å | 1.37Å | |
| C11 | C14 | sing | 1.47Å | 1.40Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | O25 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| O25 | C01 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O24 | sing | 1.36Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| O24 | H5 | sing | 0.97Å | 0.95Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| O29 | H9 | sing | 0.97Å | 0.95Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| O30 | H11 | sing | 0.97Å | 0.95Å | |
| O27 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C2 | C1 | 119.4° | 120.3° |
| O30 | C2 | C3 | 118.5° | 120.2° |
| C2 | O30 | H11 | 109.5° | 114.0° |
| C1 | C2 | C3 | 122.1° | 119.5° |
| C2 | C1 | C6 | 120.2° | 120.2° |
| C2 | C1 | H10 | 119.9° | 119.9° |
| C2 | C3 | C9 | 124.0° | 121.2° |
| C2 | C3 | C4 | 116.5° | 120.2° |
| C1 | C6 | O29 | 120.3° | 119.6° |
| C1 | C6 | C5 | 119.0° | 120.7° |
| C6 | C1 | H10 | 119.9° | 119.9° |
| O13 | C9 | C3 | 120.7° | 121.3° |
| O13 | C9 | C10 | 120.8° | 121.3° |
| C9 | C3 | C4 | 119.5° | 118.5° |
| C3 | C9 | C10 | 118.3° | 117.4° |
| C3 | C4 | C5 | 121.9° | 119.4° |
| C3 | C4 | O12 | 119.8° | 119.9° |
| C9 | C10 | O27 | 118.1° | 120.3° |
| C9 | C10 | C11 | 122.3° | 119.4° |
| O29 | C6 | C5 | 120.7° | 119.7° |
| C6 | O29 | H9 | 109.5° | 113.9° |
| C6 | C5 | C4 | 120.4° | 120.1° |
| C6 | C5 | H8 | 119.8° | 119.9° |
| C5 | C4 | O12 | 118.3° | 120.8° |
| C4 | C5 | H8 | 119.8° | 120.0° |
| C4 | O12 | C11 | 123.2° | 122.3° |
| O27 | C10 | C11 | 119.6° | 120.3° |
| C10 | O27 | H12 | 109.5° | 114.0° |
| C10 | C11 | O12 | 116.6° | 122.4° |
| C10 | C11 | C14 | 128.9° | 118.8° |
| O12 | C11 | C14 | 114.4° | 118.8° |
| C11 | C14 | C15 | 123.2° | 120.1° |
| C11 | C14 | C19 | 118.0° | 120.0° |
| C15 | C14 | C19 | 118.8° | 119.9° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C14 | C15 | H4 | 120.1° | 120.1° |
| C14 | C19 | C18 | 121.2° | 120.0° |
| C14 | C19 | H7 | 119.4° | 120.1° |
| C15 | C16 | O25 | 121.5° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C16 | C15 | H4 | 120.2° | 120.1° |
| C19 | C18 | C17 | 119.1° | 120.2° |
| C19 | C18 | H6 | 120.4° | 120.0° |
| C18 | C19 | H7 | 119.4° | 120.0° |
| O25 | C16 | C17 | 117.4° | 120.0° |
| C16 | O25 | C01 | 121.6° | 117.0° |
| C16 | C17 | C18 | 120.2° | 120.2° |
| C16 | C17 | O24 | 117.5° | 119.9° |
| O25 | C01 | H1 | 109.5° | 109.5° |
| O25 | C01 | H2 | 109.5° | 109.5° |
| O25 | C01 | H3 | 109.5° | 109.5° |
| C18 | C17 | O24 | 122.3° | 119.9° |
| C17 | C18 | H6 | 120.5° | 119.9° |
| C17 | O24 | H5 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C2 | C1 | C3 | 178.7° | 179.9° |
| O30 | C2 | C1 | C6 | 179.3° | 179.9° |
| O30 | C2 | C3 | C9 | 2.4° | 0.1° |
| O30 | C2 | C3 | C4 | 179.6° | 179.9° |
| O30 | C2 | C1 | H10 | 0.7° | 0.1° |
| C2 | C1 | C6 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C6 | O29 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | O30 | H11 | 178.9° | 90.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C2 | C3 | C9 | O13 | 0.5° | 0.0° |
| C2 | C3 | C9 | C4 | 177.9° | 180.0° |
| C2 | C3 | C9 | C10 | 175.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | O12 | 179.8° | 180.0° |
| C3 | C2 | C1 | H10 | 179.4° | 180.0° |
| C3 | C2 | O30 | H11 | 2.4° | 90.1° |
| C1 | C6 | O29 | C5 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H8 | 179.8° | 180.0° |
| C1 | C6 | O29 | H9 | 180.0° | 90.0° |
| O13 | C9 | C3 | C10 | 175.2° | 179.8° |
| O13 | C9 | C3 | C4 | 177.4° | 180.0° |
| O13 | C9 | C10 | O27 | 1.5° | 0.2° |
| O13 | C9 | C10 | C11 | 178.6° | 179.7° |
| C9 | C3 | C4 | C5 | 179.0° | 180.0° |
| C9 | C3 | C4 | O12 | 1.7° | 0.0° |
| C3 | C9 | C10 | O27 | 176.7° | 180.0° |
| C3 | C9 | C10 | C11 | 3.4° | 0.5° |
| C4 | C3 | C9 | C10 | 2.2° | 0.2° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | O12 | 179.3° | 180.0° |
| C3 | C4 | O12 | C11 | 4.7° | 0.1° |
| C3 | C4 | C5 | H8 | 179.4° | 180.0° |
| C9 | C10 | O27 | C11 | 179.9° | 179.6° |
| C9 | C10 | C11 | O12 | 0.7° | 0.5° |
| C9 | C10 | C11 | C14 | 177.3° | 179.8° |
| C9 | C10 | O27 | H12 | 0.7° | 0.0° |
| O29 | C6 | C5 | C4 | 179.6° | 180.0° |
| O29 | C6 | C5 | H8 | 0.4° | 0.1° |
| O29 | C6 | C1 | H10 | 0.4° | 0.0° |
| C6 | C5 | C4 | H8 | 180.0° | 179.9° |
| C6 | C5 | C4 | O12 | 179.9° | 179.9° |
| C5 | C6 | O29 | H9 | 0.2° | 89.9° |
| C5 | C6 | C1 | H10 | 179.8° | 180.0° |
| C5 | C4 | O12 | C11 | 176.0° | 180.0° |
| C4 | O12 | C11 | C10 | 3.5° | 0.2° |
| C4 | O12 | C11 | C14 | 178.3° | 179.9° |
| O12 | C4 | C5 | H8 | 0.1° | 0.0° |
| O27 | C10 | C11 | O12 | 179.4° | 180.0° |
| O27 | C10 | C11 | C14 | 2.6° | 0.2° |
| C10 | C11 | O12 | C14 | 178.3° | 179.7° |
| C10 | C11 | C14 | C15 | 36.7° | 132.5° |
| C10 | C11 | C14 | C19 | 143.9° | 47.4° |
| C11 | C10 | O27 | H12 | 179.4° | 179.5° |
| O12 | C11 | C14 | C15 | 145.3° | 47.8° |
| O12 | C11 | C14 | C19 | 34.1° | 132.3° |
| C11 | C14 | C15 | C19 | 179.4° | 179.9° |
| C11 | C14 | C15 | C16 | 179.4° | 180.0° |
| C11 | C14 | C19 | C18 | 179.7° | 179.8° |
| C11 | C14 | C15 | H4 | 0.6° | 0.1° |
| C11 | C14 | C19 | H7 | 0.3° | 0.0° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.3° |
| C14 | C15 | C16 | O25 | 178.2° | 180.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.3° |
| C15 | C14 | C19 | H7 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 1.3° | 0.0° |
| C14 | C19 | C18 | H7 | 180.0° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C14 | C15 | H4 | 178.7° | 180.0° |
| C14 | C19 | C18 | H6 | 179.9° | 179.7° |
| C15 | C16 | O25 | C17 | 176.2° | 179.7° |
| C15 | C16 | O25 | C01 | 107.6° | 0.3° |
| C15 | C16 | C17 | C18 | 2.0° | 0.3° |
| C15 | C16 | C17 | O24 | 179.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.9° | 0.0° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | O24 | 179.9° | 180.0° |
| O25 | C16 | C17 | C18 | 178.2° | 180.0° |
| O25 | C16 | C17 | O24 | 2.8° | 0.0° |
| C16 | O25 | C01 | H1 | 180.0° | 60.0° |
| C16 | O25 | C01 | H2 | 60.0° | 60.0° |
| C16 | O25 | C01 | H3 | 60.0° | 180.0° |
| O25 | C16 | C15 | H4 | 1.8° | 0.0° |
| C17 | C16 | O25 | C01 | 76.2° | 180.0° |
| C16 | C17 | C18 | O24 | 179.0° | 180.0° |
| C17 | C16 | C15 | H4 | 177.9° | 179.7° |
| C16 | C17 | O24 | H5 | 180.0° | 90.1° |
| C16 | C17 | C18 | H6 | 179.1° | 180.0° |
| O25 | C01 | H1 | H2 | 120.0° | 120.0° |
| O25 | C01 | H1 | H3 | 120.0° | 119.9° |
| O25 | C01 | H2 | H3 | 120.0° | 120.0° |
| C18 | C17 | O24 | H5 | 1.0° | 89.9° |
| C17 | C18 | C19 | H7 | 179.9° | 180.0° |
| O24 | C17 | C18 | H6 | 0.1° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H6 | C18 | C19 | H7 | 0.1° | 0.0° |
