IHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O13 | sing | 1.36Å | 1.36Å | |
| C7 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | N20 | sing | 1.34Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C12 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | N22 | sing | 1.39Å | 1.40Å | |
| C18 | N20 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | N21 | doub | 1.31Å | 1.36Å | Aromatic |
| N22 | C27 | sing | 1.47Å | 1.48Å | |
| N22 | C26 | sing | 1.47Å | 1.48Å | |
| C24 | N23 | sing | 1.47Å | 1.47Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | C25 | sing | 1.53Å | 1.55Å | |
| F17 | C14 | sing | 1.40Å | 1.32Å | |
| C14 | F15 | sing | 1.40Å | 1.34Å | |
| C14 | F16 | sing | 1.40Å | 1.33Å | |
| C10 | C9 | doub | 1.41Å | 1.37Å | Aromatic |
| C9 | N21 | sing | 1.34Å | 1.35Å | Aromatic |
| C25 | N23 | sing | 1.47Å | 1.48Å | |
| N23 | C28 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.1° | 120.2° |
| C1 | C2 | C4 | 120.5° | 120.0° |
| C2 | C1 | H1 | 120.5° | 119.8° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C1 | C3 | C5 | 120.2° | 120.2° |
| C3 | C1 | H1 | 120.4° | 120.0° |
| C1 | C3 | H3 | 119.9° | 119.9° |
| C2 | C4 | C6 | 121.3° | 119.8° |
| C2 | C4 | C7 | 117.4° | 120.1° |
| C4 | C2 | H2 | 119.8° | 120.0° |
| C3 | C5 | C6 | 120.9° | 120.0° |
| C3 | C5 | O13 | 119.8° | 120.0° |
| C5 | C3 | H3 | 119.9° | 119.9° |
| C6 | C4 | C7 | 121.3° | 120.1° |
| C4 | C6 | C5 | 118.0° | 119.8° |
| C4 | C6 | H6 | 121.0° | 120.1° |
| C4 | C7 | C8 | 124.2° | 120.3° |
| C4 | C7 | C11 | 116.9° | 120.3° |
| C6 | C5 | O13 | 119.4° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.1° |
| C5 | O13 | HO13 | 109.5° | 114.0° |
| C8 | C7 | C11 | 118.9° | 119.3° |
| C7 | C8 | C9 | 119.2° | 119.3° |
| C7 | C8 | N20 | 120.8° | 121.0° |
| C7 | C11 | C12 | 120.3° | 120.7° |
| C7 | C11 | H11 | 119.9° | 119.7° |
| C9 | C8 | N20 | 120.0° | 119.7° |
| C8 | C9 | C10 | 121.4° | 119.5° |
| C8 | C9 | N21 | 121.3° | 119.7° |
| C8 | N20 | C18 | 118.9° | 119.7° |
| C11 | C12 | C14 | 118.4° | 119.5° |
| C11 | C12 | C10 | 121.1° | 121.1° |
| C12 | C11 | H11 | 119.8° | 119.7° |
| C14 | C12 | C10 | 120.3° | 119.4° |
| C12 | C14 | F17 | 112.0° | 109.5° |
| C12 | C14 | F15 | 106.3° | 109.5° |
| C12 | C14 | F16 | 114.6° | 109.5° |
| C12 | C10 | C9 | 119.1° | 120.1° |
| C12 | C10 | H10 | 120.4° | 119.9° |
| C19 | C18 | N22 | 124.5° | 119.8° |
| C19 | C18 | N20 | 118.9° | 120.5° |
| C18 | C19 | N21 | 123.2° | 120.6° |
| C18 | C19 | H19 | 118.4° | 119.8° |
| N22 | C18 | N20 | 116.6° | 119.8° |
| C18 | N22 | C27 | 119.6° | 111.0° |
| C18 | N22 | C26 | 122.6° | 111.0° |
| C19 | N21 | C9 | 117.6° | 119.8° |
| N21 | C19 | H19 | 118.4° | 119.6° |
| C27 | N22 | C26 | 117.3° | 110.9° |
| N22 | C27 | C25 | 115.4° | 109.4° |
| N22 | C27 | H27 | 107.5° | 109.4° |
| N22 | C27 | H27A | 106.2° | 109.5° |
| N22 | C26 | C24 | 113.4° | 109.4° |
| N22 | C26 | H26 | 108.2° | 109.4° |
| N22 | C26 | H26A | 107.3° | 109.5° |
| N23 | C24 | C26 | 109.8° | 109.4° |
| C24 | N23 | C25 | 111.2° | 110.9° |
| C24 | N23 | C28 | 108.5° | 111.0° |
| N23 | C24 | H24 | 109.4° | 109.5° |
| N23 | C24 | H24A | 109.3° | 109.5° |
| C26 | C24 | H24 | 109.4° | 109.5° |
| C26 | C24 | H24A | 109.3° | 109.5° |
| C24 | C26 | H26 | 108.2° | 109.5° |
| C24 | C26 | H26A | 107.3° | 109.5° |
| C27 | C25 | N23 | 114.0° | 109.3° |
| C25 | C27 | H27 | 107.5° | 109.5° |
| C25 | C27 | H27A | 106.2° | 109.5° |
| C27 | C25 | H25 | 108.0° | 109.5° |
| C27 | C25 | H25A | 107.0° | 109.5° |
| F17 | C14 | F15 | 105.4° | 109.5° |
| F17 | C14 | F16 | 108.2° | 109.5° |
| F15 | C14 | F16 | 109.9° | 109.5° |
| C10 | C9 | N21 | 117.3° | 120.8° |
| C9 | C10 | H10 | 120.4° | 119.9° |
| C25 | N23 | C28 | 109.3° | 111.0° |
| N23 | C25 | H25 | 108.0° | 109.5° |
| N23 | C25 | H25A | 107.0° | 109.6° |
| N23 | C28 | H28 | 109.5° | 109.4° |
| N23 | C28 | H28A | 109.5° | 109.4° |
| N23 | C28 | H28B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.7° | 109.5° |
| H27 | C27 | H27A | 114.2° | 109.5° |
| H25 | C25 | H25A | 113.0° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.4° |
| H28 | C28 | H28B | 109.4° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.4° |
| H26 | C26 | H26A | 112.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.5° | 0.0° |
| C1 | C2 | C4 | C6 | 2.0° | 0.0° |
| C1 | C2 | C4 | C7 | 178.7° | 180.0° |
| C2 | C1 | C3 | H3 | 179.5° | 180.0° |
| C3 | C1 | C2 | C4 | 1.6° | 0.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.4° | 0.0° |
| C1 | C3 | C5 | O13 | 179.4° | 180.0° |
| C3 | C1 | C2 | H2 | 178.4° | 180.0° |
| C2 | C4 | C6 | C7 | 179.3° | 180.0° |
| C2 | C4 | C6 | C5 | 1.1° | 0.0° |
| C2 | C4 | C7 | C8 | 136.7° | 50.0° |
| C2 | C4 | C7 | C11 | 45.3° | 129.8° |
| C4 | C2 | C1 | H1 | 178.4° | 179.7° |
| C2 | C4 | C6 | H6 | 178.9° | 180.0° |
| C3 | C5 | C6 | C4 | 0.0° | 0.0° |
| C3 | C5 | C6 | O13 | 179.7° | 179.9° |
| C5 | C3 | C1 | H1 | 179.5° | 179.7° |
| C3 | C5 | C6 | H6 | 180.0° | 180.0° |
| C3 | C5 | O13 | HO13 | 4.8° | 90.0° |
| C4 | C6 | C5 | H6 | 180.0° | 180.0° |
| C4 | C6 | C5 | O13 | 179.7° | 179.9° |
| C6 | C4 | C7 | C8 | 42.7° | 130.0° |
| C6 | C4 | C7 | C11 | 135.3° | 50.3° |
| C6 | C4 | C2 | H2 | 178.1° | 180.0° |
| C7 | C4 | C6 | C5 | 179.6° | 180.0° |
| C4 | C7 | C8 | C11 | 177.9° | 179.8° |
| C4 | C7 | C8 | C9 | 179.9° | 179.9° |
| C4 | C7 | C8 | N20 | 1.9° | 0.0° |
| C4 | C7 | C11 | C12 | 178.1° | 179.9° |
| C7 | C4 | C2 | H2 | 1.3° | 0.0° |
| C7 | C4 | C6 | H6 | 0.5° | 0.0° |
| C4 | C7 | C11 | H11 | 1.9° | 0.0° |
| C6 | C5 | C3 | H3 | 179.6° | 180.0° |
| C6 | C5 | O13 | HO13 | 175.5° | 90.0° |
| O13 | C5 | C3 | H3 | 0.6° | 0.1° |
| O13 | C5 | C6 | H6 | 0.3° | 0.1° |
| C7 | C8 | C9 | N20 | 178.2° | 179.9° |
| C8 | C7 | C11 | C12 | 0.1° | 0.2° |
| C7 | C8 | N20 | C18 | 178.5° | 180.0° |
| C7 | C8 | C9 | C10 | 2.4° | 0.0° |
| C7 | C8 | C9 | N21 | 177.0° | 180.0° |
| C8 | C7 | C11 | H11 | 179.9° | 179.8° |
| C11 | C7 | C8 | C9 | 2.0° | 0.2° |
| C11 | C7 | C8 | N20 | 179.8° | 179.8° |
| C7 | C11 | C12 | H11 | 180.0° | 179.9° |
| C7 | C11 | C12 | C14 | 177.2° | 180.0° |
| C7 | C11 | C12 | C10 | 1.6° | 0.1° |
| C8 | C9 | C10 | C12 | 0.8° | 0.3° |
| C9 | C8 | N20 | C18 | 0.3° | 0.1° |
| C8 | C9 | N21 | C19 | 1.0° | 0.0° |
| C8 | C9 | C10 | N21 | 179.4° | 179.9° |
| C8 | C9 | C10 | H10 | 179.2° | 180.0° |
| C8 | N20 | C18 | C19 | 1.9° | 0.0° |
| C8 | N20 | C18 | N22 | 178.2° | 179.9° |
| N20 | C8 | C9 | C10 | 179.4° | 180.0° |
| N20 | C8 | C9 | N21 | 1.2° | 0.1° |
| C11 | C12 | C14 | C10 | 175.7° | 180.0° |
| C11 | C12 | C14 | F17 | 43.0° | 90.0° |
| C11 | C12 | C14 | F15 | 71.6° | 150.0° |
| C11 | C12 | C14 | F16 | 166.8° | 30.0° |
| C11 | C12 | C10 | C9 | 1.2° | 0.3° |
| C11 | C12 | C10 | H10 | 178.8° | 180.0° |
| C12 | C14 | F17 | F15 | 115.2° | 120.0° |
| C12 | C14 | F17 | F16 | 127.3° | 120.0° |
| C12 | C14 | F15 | F16 | 124.5° | 120.0° |
| C14 | C12 | C10 | C9 | 176.8° | 179.8° |
| C14 | C12 | C11 | H11 | 2.7° | 0.0° |
| C14 | C12 | C10 | H10 | 3.2° | 0.0° |
| C10 | C12 | C14 | F17 | 141.2° | 90.0° |
| C10 | C12 | C14 | F15 | 104.1° | 30.0° |
| C10 | C12 | C14 | F16 | 17.5° | 150.0° |
| C12 | C10 | C9 | H10 | 180.0° | 179.7° |
| C12 | C10 | C9 | N21 | 178.6° | 179.8° |
| C10 | C12 | C11 | H11 | 178.4° | 180.0° |
| C19 | C18 | N22 | N20 | 179.9° | 179.9° |
| C18 | C19 | N21 | H19 | 180.0° | 179.9° |
| C19 | C18 | N22 | C27 | 179.8° | 0.0° |
| C19 | C18 | N22 | C26 | 8.0° | 123.8° |
| C18 | C19 | N21 | C9 | 0.8° | 0.1° |
| N22 | C18 | C19 | N21 | 177.9° | 180.0° |
| C18 | N22 | C27 | C26 | 172.2° | 123.9° |
| C18 | N22 | C26 | C24 | 148.6° | 176.8° |
| C18 | N22 | C27 | C25 | 158.2° | 176.8° |
| N22 | C18 | C19 | H19 | 2.1° | 0.1° |
| C18 | N22 | C27 | H27 | 81.8° | 63.2° |
| C18 | N22 | C27 | H27A | 40.9° | 56.8° |
| C18 | N22 | C26 | H26 | 28.6° | 56.8° |
| C18 | N22 | C26 | H26A | 93.2° | 63.1° |
| N20 | C18 | C19 | N21 | 2.2° | 0.1° |
| N20 | C18 | N22 | C27 | 0.3° | 179.9° |
| N20 | C18 | N22 | C26 | 172.0° | 56.3° |
| N20 | C18 | C19 | H19 | 177.8° | 180.0° |
| C19 | N21 | C9 | C10 | 179.6° | 180.0° |
| C27 | N22 | C26 | C24 | 39.5° | 59.3° |
| N22 | C27 | C25 | H27 | 120.0° | 119.9° |
| N22 | C27 | C25 | H27A | 117.3° | 120.0° |
| N22 | C27 | C25 | N23 | 35.8° | 58.4° |
| N22 | C27 | H27 | H27A | 117.6° | 120.0° |
| N22 | C27 | C25 | H25 | 155.8° | 178.3° |
| N22 | C27 | C25 | H25A | 82.2° | 61.6° |
| C27 | N22 | C26 | H26 | 159.5° | 179.3° |
| C27 | N22 | C26 | H26A | 78.8° | 60.7° |
| N22 | C26 | C24 | N23 | 55.1° | 58.4° |
| N22 | C26 | C24 | H26 | 120.0° | 120.0° |
| N22 | C26 | C24 | H26A | 118.3° | 120.0° |
| C26 | N22 | C27 | C25 | 29.5° | 59.3° |
| N22 | C26 | C24 | H24 | 175.2° | 178.4° |
| N22 | C26 | C24 | H24A | 64.7° | 61.6° |
| C26 | N22 | C27 | H27 | 90.5° | 60.7° |
| C26 | N22 | C27 | H27A | 146.9° | 179.3° |
| N22 | C26 | H26 | H26A | 118.4° | 120.0° |
| N23 | C24 | C26 | H24 | 120.0° | 120.0° |
| N23 | C24 | C26 | H24A | 119.9° | 120.0° |
| C24 | N23 | C25 | C27 | 52.8° | 59.3° |
| C24 | N23 | C25 | C28 | 119.8° | 123.8° |
| N23 | C24 | H24 | H24A | 119.9° | 120.1° |
| C24 | N23 | C25 | H25 | 172.8° | 179.3° |
| C24 | N23 | C25 | H25A | 65.2° | 60.6° |
| C24 | N23 | C28 | H28 | 106.0° | 60.1° |
| C24 | N23 | C28 | H28A | 134.1° | 180.0° |
| C24 | N23 | C28 | H28B | 14.0° | 60.0° |
| N23 | C24 | C26 | H26 | 175.2° | 178.4° |
| N23 | C24 | C26 | H26A | 63.1° | 61.6° |
| C26 | C24 | N23 | C25 | 62.1° | 59.4° |
| C26 | C24 | N23 | C28 | 177.7° | 176.9° |
| C26 | C24 | H24 | H24A | 119.9° | 120.0° |
| C24 | C26 | H26 | H26A | 118.4° | 120.1° |
| C27 | C25 | N23 | H25 | 120.0° | 120.0° |
| C27 | C25 | N23 | H25A | 118.0° | 120.0° |
| C27 | C25 | N23 | C28 | 172.6° | 176.9° |
| C25 | C27 | H27 | H27A | 117.5° | 120.1° |
| C27 | C25 | H25 | H25A | 118.1° | 120.0° |
| F17 | C14 | F15 | F16 | 116.4° | 120.0° |
| C9 | N21 | C19 | H19 | 179.2° | 180.0° |
| N21 | C9 | C10 | H10 | 1.4° | 0.1° |
| C25 | N23 | C24 | H24 | 177.9° | 179.3° |
| C25 | N23 | C24 | H24A | 57.8° | 60.6° |
| N23 | C25 | C27 | H27 | 84.2° | 61.6° |
| N23 | C25 | C27 | H27A | 153.1° | 178.4° |
| N23 | C25 | H25 | H25A | 118.2° | 120.1° |
| C25 | N23 | C28 | H28 | 132.6° | 176.2° |
| C25 | N23 | C28 | H28A | 12.6° | 56.2° |
| C25 | N23 | C28 | H28B | 107.4° | 63.7° |
| C28 | N23 | C24 | H24 | 57.6° | 56.9° |
| C28 | N23 | C24 | H24A | 62.5° | 63.2° |
| C28 | N23 | C25 | H25 | 67.4° | 56.9° |
| C28 | N23 | C25 | H25A | 54.6° | 63.2° |
| N23 | C28 | H28 | H28A | 120.0° | 119.9° |
| N23 | C28 | H28 | H28B | 120.0° | 120.1° |
| N23 | C28 | H28A | H28B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 1.6° | 0.3° |
| H1 | C1 | C3 | H3 | 0.5° | 0.3° |
| H24 | C24 | C26 | H26 | 64.8° | 61.6° |
| H24 | C24 | C26 | H26A | 56.9° | 58.4° |
| H24A | C24 | C26 | H26 | 55.3° | 58.4° |
| H24A | C24 | C26 | H26A | 177.0° | 178.4° |
| H27 | C27 | C25 | H25 | 35.8° | 58.4° |
| H27 | C27 | C25 | H25A | 157.8° | 178.4° |
| H27A | C27 | C25 | H25 | 86.8° | 61.7° |
| H27A | C27 | C25 | H25A | 35.1° | 58.4° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
