IRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C17 | sing | 1.51Å | 1.49Å | |
| O2 | C17 | sing | 1.34Å | 1.40Å | Aromatic |
| O2 | C18 | sing | 1.34Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.55Å | |
| C18 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | N6 | sing | 1.36Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.50Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C15 | sing | 1.35Å | 1.39Å | |
| N5 | C14 | sing | 1.46Å | 1.46Å | |
| C15 | O3 | doub | 1.22Å | 1.22Å | |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.56Å | |
| O1 | C13 | doub | 1.21Å | 1.21Å | |
| C12 | N4 | sing | 1.46Å | 1.45Å | |
| C13 | N4 | sing | 1.33Å | 1.39Å | |
| C13 | C11 | sing | 1.51Å | 1.47Å | |
| N4 | C9 | sing | 1.47Å | 1.41Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C8 | sing | 1.52Å | 1.52Å | |
| C8 | C7 | sing | 1.52Å | 1.53Å | |
| C9 | C7 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C17 | O2 | 122.2° | 126.5° |
| C20 | C17 | C16 | 130.4° | 126.4° |
| C17 | C20 | H3 | 109.5° | 109.4° |
| C17 | C20 | H4 | 109.4° | 109.5° |
| C17 | C20 | H5 | 109.5° | 109.5° |
| C17 | O2 | C18 | 108.1° | 108.1° |
| O2 | C17 | C16 | 107.4° | 107.1° |
| O2 | C18 | C19 | 128.5° | 125.5° |
| O2 | C18 | N6 | 107.3° | 109.1° |
| C17 | C16 | N6 | 106.6° | 107.3° |
| C17 | C16 | C15 | 134.2° | 126.4° |
| C23 | C21 | C19 | 124.8° | 119.9° |
| C21 | C23 | C25 | 121.8° | 120.1° |
| C23 | C21 | H6 | 117.6° | 120.1° |
| C21 | C23 | H21 | 119.1° | 119.9° |
| C21 | C19 | C18 | 126.4° | 120.1° |
| C21 | C19 | C22 | 110.7° | 119.7° |
| C19 | C21 | H6 | 117.6° | 120.1° |
| C23 | C25 | C24 | 116.0° | 120.3° |
| C25 | C23 | H21 | 119.1° | 119.9° |
| C23 | C25 | H22 | 122.0° | 119.9° |
| C19 | C18 | N6 | 124.1° | 125.5° |
| C18 | C19 | C22 | 122.8° | 120.1° |
| C18 | N6 | C16 | 110.6° | 108.4° |
| C19 | C22 | C24 | 125.8° | 119.8° |
| C19 | C22 | H7 | 117.1° | 120.0° |
| N6 | C16 | C15 | 119.2° | 126.4° |
| C16 | C15 | N5 | 128.1° | 120.0° |
| C16 | C15 | O3 | 116.8° | 120.0° |
| C25 | C24 | C22 | 120.9° | 120.2° |
| C25 | C24 | H8 | 119.5° | 120.0° |
| C24 | C25 | H22 | 122.0° | 119.8° |
| C15 | N5 | C14 | 122.2° | 120.0° |
| N5 | C15 | O3 | 115.1° | 120.0° |
| C15 | N5 | H23 | 118.9° | 120.0° |
| N5 | C14 | C12 | 109.6° | 109.5° |
| N5 | C14 | H19 | 109.4° | 109.5° |
| N5 | C14 | H20 | 109.4° | 109.5° |
| C14 | N5 | H23 | 118.9° | 119.9° |
| C24 | C22 | H7 | 117.1° | 120.1° |
| C22 | C24 | H8 | 119.5° | 119.9° |
| C14 | C12 | N4 | 104.1° | 109.5° |
| C14 | C12 | H17 | 110.8° | 109.5° |
| C14 | C12 | H18 | 110.8° | 109.4° |
| C12 | C14 | H19 | 109.4° | 109.4° |
| C12 | C14 | H20 | 109.4° | 109.5° |
| O1 | C13 | N4 | 124.8° | 119.9° |
| O1 | C13 | C11 | 126.9° | 119.9° |
| C12 | N4 | C13 | 131.6° | 119.8° |
| C12 | N4 | C9 | 117.4° | 119.8° |
| N4 | C12 | H17 | 110.8° | 109.5° |
| N4 | C12 | H18 | 110.8° | 109.5° |
| N4 | C13 | C11 | 108.3° | 120.2° |
| C13 | N4 | C9 | 111.0° | 120.4° |
| C13 | C11 | C10 | 95.4° | 108.5° |
| C13 | C11 | H15 | 112.8° | 109.6° |
| C13 | C11 | H16 | 112.9° | 109.6° |
| N4 | C9 | C7 | 105.4° | 108.7° |
| N4 | C9 | H13 | 110.5° | 109.6° |
| N4 | C9 | H14 | 110.5° | 109.7° |
| C11 | C10 | C8 | 112.7° | 110.8° |
| C11 | C10 | H1 | 108.7° | 109.2° |
| C11 | C10 | H2 | 108.7° | 109.2° |
| C10 | C11 | H15 | 112.9° | 109.6° |
| C10 | C11 | H16 | 112.9° | 109.7° |
| C10 | C8 | C7 | 119.9° | 113.8° |
| C8 | C10 | H1 | 108.7° | 109.2° |
| C8 | C10 | H2 | 108.7° | 109.2° |
| C10 | C8 | H11 | 106.8° | 108.6° |
| C10 | C8 | H12 | 106.8° | 108.6° |
| C8 | C7 | C9 | 114.4° | 110.9° |
| C8 | C7 | H9 | 108.2° | 109.2° |
| C8 | C7 | H10 | 108.2° | 109.2° |
| C7 | C8 | H11 | 106.8° | 108.6° |
| C7 | C8 | H12 | 106.8° | 108.6° |
| C9 | C7 | H9 | 108.2° | 109.2° |
| C9 | C7 | H10 | 108.3° | 109.1° |
| C7 | C9 | H13 | 110.5° | 109.6° |
| C7 | C9 | H14 | 110.5° | 109.6° |
| H1 | C10 | H2 | 109.5° | 109.2° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.2° |
| H11 | C8 | H12 | 109.5° | 108.4° |
| H13 | C9 | H14 | 109.5° | 109.6° |
| H15 | C11 | H16 | 109.5° | 109.8° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C17 | O2 | C16 | 179.6° | 179.8° |
| C20 | C17 | O2 | C18 | 179.8° | 179.9° |
| C20 | C17 | C16 | N6 | 179.9° | 180.0° |
| C20 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C20 | H3 | H4 | 120.0° | 120.0° |
| C17 | C20 | H3 | H5 | 120.0° | 120.0° |
| C17 | C20 | H4 | H5 | 120.0° | 120.0° |
| C17 | O2 | C18 | C19 | 179.5° | 179.8° |
| C17 | O2 | C18 | N6 | 0.0° | 0.3° |
| O2 | C17 | C16 | N6 | 0.3° | 0.2° |
| O2 | C17 | C16 | C15 | 180.0° | 179.8° |
| O2 | C17 | C20 | H3 | 0.0° | 90.3° |
| O2 | C17 | C20 | H4 | 120.0° | 29.7° |
| O2 | C17 | C20 | H5 | 120.0° | 149.8° |
| C18 | O2 | C17 | C16 | 0.2° | 0.3° |
| O2 | C18 | C19 | C21 | 39.7° | 0.2° |
| O2 | C18 | C19 | N6 | 179.3° | 179.8° |
| O2 | C18 | C19 | C22 | 143.0° | 179.8° |
| O2 | C18 | N6 | C16 | 0.2° | 0.2° |
| C17 | C16 | N6 | C18 | 0.4° | 0.0° |
| C17 | C16 | N6 | C15 | 179.7° | 179.9° |
| C17 | C16 | C15 | N5 | 47.7° | 179.9° |
| C17 | C16 | C15 | O3 | 134.7° | 0.1° |
| C16 | C17 | C20 | H3 | 179.5° | 89.9° |
| C16 | C17 | C20 | H4 | 59.5° | 150.1° |
| C16 | C17 | C20 | H5 | 60.5° | 30.0° |
| C23 | C21 | C19 | H6 | 180.0° | 179.7° |
| C21 | C23 | C25 | H21 | 180.0° | 180.0° |
| C23 | C21 | C19 | C18 | 179.1° | 180.0° |
| C23 | C21 | C19 | C22 | 1.5° | 0.0° |
| C21 | C23 | C25 | C24 | 0.2° | 0.0° |
| C21 | C23 | C25 | H22 | 179.8° | 180.0° |
| C19 | C21 | C23 | C25 | 1.1° | 0.0° |
| C21 | C19 | C18 | C22 | 177.3° | 180.0° |
| C21 | C19 | C18 | N6 | 139.6° | 180.0° |
| C21 | C19 | C22 | C24 | 1.3° | 0.0° |
| C21 | C19 | C22 | H7 | 178.6° | 180.0° |
| C19 | C21 | C23 | H21 | 179.0° | 180.0° |
| C23 | C25 | C24 | H22 | 180.0° | 180.0° |
| C23 | C25 | C24 | C22 | 0.0° | 0.0° |
| C25 | C23 | C21 | H6 | 178.9° | 179.7° |
| C23 | C25 | C24 | H8 | 180.0° | 179.9° |
| C19 | C18 | N6 | C16 | 179.7° | 179.9° |
| C18 | C19 | C22 | C24 | 179.0° | 180.0° |
| C18 | C19 | C21 | H6 | 0.9° | 0.3° |
| C18 | C19 | C22 | H7 | 1.0° | 0.0° |
| N6 | C18 | C19 | C22 | 37.7° | 0.0° |
| C18 | N6 | C16 | C15 | 179.9° | 180.0° |
| C19 | C22 | C24 | C25 | 0.6° | 0.0° |
| C19 | C22 | C24 | H7 | 180.0° | 179.9° |
| C22 | C19 | C21 | H6 | 178.5° | 179.7° |
| C19 | C22 | C24 | H8 | 179.4° | 179.9° |
| N6 | C16 | C15 | N5 | 131.9° | 0.0° |
| N6 | C16 | C15 | O3 | 45.7° | 180.0° |
| C16 | C15 | N5 | O3 | 177.6° | 180.0° |
| C16 | C15 | N5 | C14 | 177.2° | 180.0° |
| C16 | C15 | N5 | H23 | 2.8° | 0.0° |
| C25 | C24 | C22 | H8 | 180.0° | 180.0° |
| C25 | C24 | C22 | H7 | 179.3° | 180.0° |
| C24 | C25 | C23 | H21 | 179.9° | 180.0° |
| C15 | N5 | C14 | H23 | 180.0° | 179.9° |
| C15 | N5 | C14 | C12 | 68.6° | 180.0° |
| C15 | N5 | C14 | H19 | 171.3° | 60.0° |
| C15 | N5 | C14 | H20 | 51.4° | 59.9° |
| C14 | N5 | C15 | O3 | 0.4° | 0.0° |
| N5 | C14 | C12 | H19 | 120.0° | 120.0° |
| N5 | C14 | C12 | H20 | 120.0° | 120.1° |
| N5 | C14 | C12 | N4 | 164.9° | 180.0° |
| N5 | C14 | C12 | H17 | 76.0° | 59.9° |
| N5 | C14 | C12 | H18 | 45.7° | 60.0° |
| N5 | C14 | H19 | H20 | 119.9° | 120.0° |
| O3 | C15 | N5 | H23 | 179.5° | 180.0° |
| C22 | C24 | C25 | H22 | 180.0° | 180.0° |
| C14 | C12 | N4 | H17 | 119.2° | 120.0° |
| C14 | C12 | N4 | H18 | 119.1° | 120.0° |
| C14 | C12 | N4 | C13 | 46.8° | 90.0° |
| C14 | C12 | N4 | C9 | 133.8° | 90.0° |
| C14 | C12 | H17 | H18 | 122.5° | 119.9° |
| C12 | C14 | H19 | H20 | 119.9° | 119.9° |
| C12 | C14 | N5 | H23 | 111.4° | 0.1° |
| O1 | C13 | N4 | C12 | 0.9° | 0.3° |
| O1 | C13 | N4 | C11 | 179.5° | 180.0° |
| O1 | C13 | N4 | C9 | 179.7° | 179.7° |
| O1 | C13 | C11 | C10 | 84.9° | 108.8° |
| O1 | C13 | C11 | H15 | 157.5° | 131.5° |
| O1 | C13 | C11 | H16 | 32.7° | 11.0° |
| C12 | N4 | C13 | C9 | 179.4° | 180.0° |
| C12 | N4 | C13 | C11 | 179.6° | 179.7° |
| C12 | N4 | C9 | C7 | 91.7° | 108.0° |
| C12 | N4 | C9 | H13 | 27.6° | 11.7° |
| C12 | N4 | C9 | H14 | 148.9° | 132.2° |
| N4 | C12 | H17 | H18 | 122.5° | 120.0° |
| N4 | C12 | C14 | H19 | 44.8° | 60.0° |
| N4 | C12 | C14 | H20 | 75.1° | 60.0° |
| N4 | C13 | C11 | C10 | 94.6° | 71.2° |
| C13 | N4 | C9 | C7 | 88.8° | 71.9° |
| C13 | N4 | C9 | H13 | 151.8° | 168.3° |
| C13 | N4 | C9 | H14 | 30.5° | 47.9° |
| N4 | C13 | C11 | H15 | 23.0° | 48.4° |
| N4 | C13 | C11 | H16 | 147.8° | 169.0° |
| C13 | N4 | C12 | H17 | 166.0° | 30.0° |
| C13 | N4 | C12 | H18 | 72.3° | 150.0° |
| C11 | C13 | N4 | C9 | 0.2° | 0.2° |
| C13 | C11 | C10 | H15 | 117.6° | 119.7° |
| C13 | C11 | C10 | H16 | 117.6° | 119.7° |
| C13 | C11 | C10 | C8 | 73.1° | 84.9° |
| C13 | C11 | C10 | H1 | 166.4° | 154.8° |
| C13 | C11 | C10 | H2 | 47.3° | 35.4° |
| C13 | C11 | H15 | H16 | 126.6° | 120.4° |
| N4 | C9 | C7 | C8 | 54.9° | 86.5° |
| N4 | C9 | C7 | H13 | 119.4° | 119.7° |
| N4 | C9 | C7 | H14 | 119.3° | 119.9° |
| N4 | C9 | C7 | H9 | 175.6° | 33.9° |
| N4 | C9 | C7 | H10 | 65.9° | 153.2° |
| N4 | C9 | H13 | H14 | 121.9° | 120.5° |
| C9 | N4 | C12 | H17 | 14.7° | 150.0° |
| C9 | N4 | C12 | H18 | 107.0° | 30.0° |
| C11 | C10 | C8 | H1 | 120.5° | 120.3° |
| C11 | C10 | C8 | H2 | 120.5° | 120.3° |
| C11 | C10 | C8 | C7 | 7.7° | 66.8° |
| C11 | C10 | H1 | H2 | 118.5° | 119.4° |
| C11 | C10 | C8 | H11 | 129.2° | 172.1° |
| C11 | C10 | C8 | H12 | 113.8° | 54.3° |
| C10 | C11 | H15 | H16 | 126.6° | 120.6° |
| C10 | C8 | C7 | H11 | 121.5° | 121.1° |
| C10 | C8 | C7 | H12 | 121.5° | 121.1° |
| C10 | C8 | C7 | C9 | 19.3° | 67.0° |
| C8 | C10 | H1 | H2 | 118.5° | 119.4° |
| C10 | C8 | C7 | H9 | 101.4° | 53.4° |
| C10 | C8 | C7 | H10 | 140.0° | 172.7° |
| C10 | C8 | H11 | H12 | 115.3° | 117.9° |
| C8 | C10 | C11 | H15 | 44.4° | 34.8° |
| C8 | C10 | C11 | H16 | 169.2° | 155.4° |
| C8 | C7 | C9 | H9 | 120.7° | 120.4° |
| C8 | C7 | C9 | H10 | 120.7° | 120.3° |
| C7 | C8 | C10 | H1 | 112.8° | 172.9° |
| C7 | C8 | C10 | H2 | 128.2° | 53.5° |
| C8 | C7 | H9 | H10 | 117.8° | 119.3° |
| C7 | C8 | H11 | H12 | 115.3° | 117.9° |
| C8 | C7 | C9 | H13 | 174.2° | 153.8° |
| C8 | C7 | C9 | H14 | 64.5° | 33.4° |
| C9 | C7 | H9 | H10 | 117.8° | 119.3° |
| C9 | C7 | C8 | H11 | 140.8° | 171.9° |
| C9 | C7 | C8 | H12 | 102.2° | 54.1° |
| C7 | C9 | H13 | H14 | 121.9° | 120.4° |
| H1 | C10 | C8 | H11 | 8.7° | 51.8° |
| H1 | C10 | C8 | H12 | 125.7° | 66.0° |
| H1 | C10 | C11 | H15 | 76.0° | 85.6° |
| H1 | C10 | C11 | H16 | 48.8° | 35.1° |
| H2 | C10 | C8 | H11 | 110.3° | 67.6° |
| H2 | C10 | C8 | H12 | 6.7° | 174.6° |
| H2 | C10 | C11 | H15 | 164.9° | 155.1° |
| H2 | C10 | C11 | H16 | 70.3° | 84.3° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H6 | C21 | C23 | H21 | 1.0° | 0.3° |
| H7 | C22 | C24 | H8 | 0.7° | 0.0° |
| H8 | C24 | C25 | H22 | 0.0° | 0.0° |
| H9 | C7 | C8 | H11 | 20.1° | 67.8° |
| H9 | C7 | C8 | H12 | 137.1° | 174.5° |
| H9 | C7 | C9 | H13 | 65.1° | 85.8° |
| H9 | C7 | C9 | H14 | 56.2° | 153.8° |
| H10 | C7 | C8 | H11 | 98.5° | 51.6° |
| H10 | C7 | C8 | H12 | 18.6° | 66.2° |
| H10 | C7 | C9 | H13 | 53.5° | 33.5° |
| H10 | C7 | C9 | H14 | 174.8° | 86.9° |
| H17 | C12 | C14 | H19 | 164.0° | 60.1° |
| H17 | C12 | C14 | H20 | 44.0° | 180.0° |
| H18 | C12 | C14 | H19 | 74.3° | 180.0° |
| H18 | C12 | C14 | H20 | 165.7° | 60.1° |
| H19 | C14 | N5 | H23 | 8.6° | 120.0° |
| H20 | C14 | N5 | H23 | 128.6° | 120.0° |
| H21 | C23 | C25 | H22 | 0.1° | 0.0° |
