IKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C4 | sing | 1.53Å | 1.48Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | C6 | sing | 1.53Å | 1.50Å | |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.53Å | 1.50Å | |
| C5 | C10 | doub | 1.31Å | 1.37Å | |
| C6 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.49Å | |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.52Å | |
| C12 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | O17 | sing | 1.43Å | 1.40Å | |
| C16 | C18 | sing | 1.51Å | 1.46Å | |
| O17 | C19 | sing | 1.35Å | 1.41Å | |
| C18 | C20 | doub | 1.35Å | 1.33Å | |
| C19 | C20 | sing | 1.41Å | 1.48Å | |
| C18 | O21 | sing | 1.35Å | 1.36Å | |
| C19 | O22 | doub | 1.22Å | 1.22Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H40 | sing | 1.08Å | 1.08Å | |
| C16 | H42 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.08Å | 1.08Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.08Å | 1.08Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| O21 | H44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 117.8° | 109.5° |
| C2 | C1 | C4 | 111.0° | 109.4° |
| C1 | C2 | C5 | 111.5° | 109.5° |
| C1 | C2 | C6 | 109.6° | 109.5° |
| C2 | C1 | H23 | 105.3° | 109.5° |
| C1 | C2 | H24 | 107.0° | 109.5° |
| C3 | C1 | C4 | 111.2° | 109.5° |
| C1 | C3 | C7 | 116.6° | 120.0° |
| C1 | C3 | C8 | 124.4° | 120.0° |
| C3 | C1 | H23 | 105.1° | 109.5° |
| C1 | C4 | C9 | 112.4° | 109.5° |
| C4 | C1 | H23 | 105.3° | 109.5° |
| C1 | C4 | H26 | 108.7° | 109.4° |
| C1 | C4 | H25 | 108.8° | 109.5° |
| C5 | C2 | C6 | 114.6° | 109.5° |
| C2 | C5 | C10 | 120.1° | 120.1° |
| C5 | C2 | H24 | 106.8° | 109.4° |
| C2 | C5 | H27 | 119.9° | 120.0° |
| C2 | C6 | C11 | 112.8° | 109.4° |
| C6 | C2 | H24 | 106.9° | 109.5° |
| C2 | C6 | H28 | 108.6° | 109.5° |
| C2 | C6 | H29 | 108.6° | 109.5° |
| C7 | C3 | C8 | 119.0° | 120.0° |
| C3 | C7 | C12 | 120.3° | 120.0° |
| C3 | C7 | H30 | 119.9° | 120.0° |
| C3 | C8 | C13 | 119.4° | 120.0° |
| C3 | C8 | H31 | 120.3° | 120.0° |
| C4 | C9 | C11 | 113.0° | 109.5° |
| C9 | C4 | H26 | 108.7° | 109.4° |
| C9 | C4 | H25 | 108.7° | 109.5° |
| C4 | C9 | H33 | 108.6° | 109.5° |
| C4 | C9 | H32 | 108.6° | 109.5° |
| C5 | C10 | C14 | 122.1° | 120.1° |
| C5 | C10 | H34 | 118.9° | 120.0° |
| C10 | C5 | H27 | 119.9° | 120.0° |
| C6 | C11 | C9 | 112.5° | 109.5° |
| C6 | C11 | H35 | 108.7° | 109.4° |
| C6 | C11 | H36 | 108.7° | 109.4° |
| C11 | C6 | H28 | 108.6° | 109.4° |
| C11 | C6 | H29 | 108.6° | 109.5° |
| C9 | C11 | H35 | 108.7° | 109.5° |
| C9 | C11 | H36 | 108.7° | 109.5° |
| C11 | C9 | H33 | 108.6° | 109.5° |
| C11 | C9 | H32 | 108.6° | 109.4° |
| C7 | C12 | C15 | 120.4° | 120.0° |
| C12 | C7 | H30 | 119.8° | 120.0° |
| C7 | C12 | H37 | 119.8° | 120.0° |
| C8 | C13 | C15 | 121.4° | 120.0° |
| C8 | C13 | H38 | 119.3° | 120.0° |
| C13 | C8 | H31 | 120.3° | 120.0° |
| C10 | C14 | C16 | 105.8° | 109.6° |
| C10 | C14 | O17 | 114.7° | 109.6° |
| C14 | C10 | H34 | 118.9° | 120.0° |
| C10 | C14 | H39 | 106.2° | 109.6° |
| C12 | C15 | C13 | 119.5° | 120.0° |
| C12 | C15 | H40 | 120.2° | 120.0° |
| C15 | C12 | H37 | 119.8° | 120.0° |
| C15 | C13 | H38 | 119.3° | 120.0° |
| C13 | C15 | H40 | 120.3° | 120.0° |
| C16 | C14 | O17 | 115.4° | 108.7° |
| C14 | C16 | C18 | 111.4° | 108.9° |
| C14 | C16 | H42 | 109.0° | 109.5° |
| C14 | C16 | H41 | 109.0° | 109.7° |
| C16 | C14 | H39 | 106.3° | 109.6° |
| C14 | O17 | C19 | 109.0° | 116.2° |
| O17 | C14 | H39 | 107.7° | 109.7° |
| C16 | C18 | C20 | 121.3° | 120.0° |
| C16 | C18 | O21 | 113.8° | 120.0° |
| C18 | C16 | H42 | 109.0° | 109.6° |
| C18 | C16 | H41 | 109.0° | 109.6° |
| O17 | C19 | C20 | 119.8° | 120.0° |
| O17 | C19 | O22 | 120.6° | 119.9° |
| C18 | C20 | C19 | 119.4° | 120.5° |
| C20 | C18 | O21 | 122.7° | 120.0° |
| C18 | C20 | H43 | 120.3° | 119.8° |
| C20 | C19 | O22 | 119.6° | 120.0° |
| C19 | C20 | H43 | 120.3° | 119.8° |
| C18 | O21 | H44 | 109.5° | 117.0° |
| H35 | C11 | H36 | 109.5° | 109.5° |
| H42 | C16 | H41 | 109.5° | 109.5° |
| H26 | C4 | H25 | 109.5° | 109.5° |
| H28 | C6 | H29 | 109.5° | 109.5° |
| H33 | C9 | H32 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 129.8° | 120.0° |
| C2 | C1 | C3 | H23 | 116.7° | 120.0° |
| C2 | C1 | C4 | H23 | 113.4° | 120.0° |
| C1 | C2 | C5 | C6 | 125.2° | 120.0° |
| C1 | C2 | C5 | H24 | 116.6° | 120.0° |
| C1 | C2 | C6 | H24 | 115.7° | 120.1° |
| C2 | C1 | C3 | C7 | 103.3° | 120.0° |
| C2 | C1 | C3 | C8 | 78.0° | 59.2° |
| C2 | C1 | C4 | C9 | 56.9° | 60.0° |
| C1 | C2 | C5 | C10 | 175.3° | 120.0° |
| C1 | C2 | C6 | C11 | 55.8° | 60.0° |
| C2 | C1 | C4 | H26 | 177.3° | 180.0° |
| C2 | C1 | C4 | H25 | 63.6° | 60.0° |
| C1 | C2 | C5 | H27 | 4.7° | 60.0° |
| C1 | C2 | C6 | H28 | 176.2° | 59.9° |
| C1 | C2 | C6 | H29 | 64.7° | 180.0° |
| C3 | C1 | C4 | H23 | 113.3° | 120.0° |
| C3 | C1 | C2 | C5 | 43.4° | 60.0° |
| C3 | C1 | C2 | C6 | 171.3° | 180.0° |
| C1 | C3 | C7 | C8 | 178.8° | 179.2° |
| C3 | C1 | C4 | C9 | 169.9° | 180.0° |
| C1 | C3 | C7 | C12 | 179.4° | 180.0° |
| C1 | C3 | C8 | C13 | 178.8° | 179.7° |
| C3 | C1 | C2 | H24 | 73.0° | 59.9° |
| C3 | C1 | C4 | H26 | 49.5° | 60.1° |
| C3 | C1 | C4 | H25 | 69.7° | 60.0° |
| C1 | C3 | C7 | H30 | 0.6° | 0.0° |
| C1 | C3 | C8 | H31 | 1.2° | 0.3° |
| C4 | C1 | C2 | C5 | 173.3° | 180.0° |
| C4 | C1 | C2 | C6 | 58.8° | 60.1° |
| C4 | C1 | C3 | C7 | 126.9° | 120.0° |
| C4 | C1 | C3 | C8 | 51.8° | 60.8° |
| C1 | C4 | C9 | H26 | 120.4° | 119.9° |
| C1 | C4 | C9 | H25 | 120.5° | 120.1° |
| C1 | C4 | C9 | C11 | 50.7° | 60.0° |
| C4 | C1 | C2 | H24 | 56.8° | 60.0° |
| C1 | C4 | H26 | H25 | 118.7° | 120.0° |
| C1 | C4 | C9 | H33 | 69.8° | 180.0° |
| C1 | C4 | C9 | H32 | 171.3° | 59.9° |
| C5 | C2 | C6 | H24 | 118.1° | 120.0° |
| C2 | C5 | C10 | H27 | 180.0° | 180.0° |
| C5 | C2 | C6 | C11 | 178.0° | 180.0° |
| C2 | C5 | C10 | C14 | 157.8° | 180.0° |
| C2 | C5 | C10 | H34 | 22.2° | 0.3° |
| C5 | C2 | C1 | H23 | 73.2° | 60.0° |
| C5 | C2 | C6 | H28 | 57.6° | 60.1° |
| C5 | C2 | C6 | H29 | 61.5° | 60.0° |
| C6 | C2 | C5 | C10 | 59.5° | 120.0° |
| C2 | C6 | C11 | H28 | 120.5° | 119.9° |
| C2 | C6 | C11 | H29 | 120.5° | 120.0° |
| C2 | C6 | C11 | C9 | 50.2° | 60.0° |
| C2 | C6 | C11 | H35 | 70.2° | 60.0° |
| C2 | C6 | C11 | H36 | 170.7° | 180.0° |
| C6 | C2 | C1 | H23 | 54.7° | 60.0° |
| C6 | C2 | C5 | H27 | 120.5° | 60.0° |
| C2 | C6 | H28 | H29 | 118.5° | 120.0° |
| C3 | C7 | C12 | H30 | 180.0° | 180.0° |
| C7 | C3 | C8 | C13 | 0.1° | 0.6° |
| C3 | C7 | C12 | C15 | 0.9° | 0.6° |
| C7 | C3 | C1 | H23 | 13.4° | 0.0° |
| C7 | C3 | C8 | H31 | 179.9° | 179.5° |
| C3 | C7 | C12 | H37 | 179.1° | 179.9° |
| C8 | C3 | C7 | C12 | 0.6° | 0.8° |
| C3 | C8 | C13 | H31 | 180.0° | 180.0° |
| C3 | C8 | C13 | C15 | 0.0° | 0.0° |
| C3 | C8 | C13 | H38 | 180.0° | 179.7° |
| C8 | C3 | C1 | H23 | 165.3° | 179.2° |
| C8 | C3 | C7 | H30 | 179.4° | 179.2° |
| C4 | C9 | C11 | C6 | 46.9° | 60.0° |
| C4 | C9 | C11 | H33 | 120.6° | 120.0° |
| C4 | C9 | C11 | H32 | 120.5° | 120.0° |
| C4 | C9 | C11 | H35 | 73.5° | 60.0° |
| C4 | C9 | C11 | H36 | 167.4° | 180.0° |
| C9 | C4 | C1 | H23 | 56.6° | 60.0° |
| C9 | C4 | H26 | H25 | 118.7° | 120.0° |
| C4 | C9 | H33 | H32 | 118.4° | 120.0° |
| C5 | C10 | C14 | H34 | 180.0° | 179.7° |
| C5 | C10 | C14 | C16 | 65.6° | 119.7° |
| C5 | C10 | C14 | O17 | 62.8° | 121.1° |
| C10 | C5 | C2 | H24 | 58.7° | 0.0° |
| C5 | C10 | C14 | H39 | 178.3° | 0.6° |
| C6 | C11 | C9 | H35 | 120.5° | 119.9° |
| C6 | C11 | C9 | H36 | 120.4° | 120.0° |
| C6 | C11 | H35 | H36 | 118.6° | 119.9° |
| C11 | C6 | C2 | H24 | 59.9° | 60.1° |
| C11 | C6 | H28 | H29 | 118.5° | 120.0° |
| C6 | C11 | C9 | H33 | 73.6° | 180.0° |
| C6 | C11 | C9 | H32 | 167.5° | 60.0° |
| C9 | C11 | H35 | H36 | 118.6° | 120.1° |
| C11 | C9 | C4 | H26 | 171.1° | 179.9° |
| C11 | C9 | C4 | H25 | 69.7° | 60.0° |
| C9 | C11 | C6 | H28 | 170.7° | 60.0° |
| C9 | C11 | C6 | H29 | 70.2° | 180.0° |
| C11 | C9 | H33 | H32 | 118.4° | 120.0° |
| C7 | C12 | C15 | H37 | 180.0° | 179.4° |
| C7 | C12 | C15 | C13 | 0.7° | 0.0° |
| C7 | C12 | C15 | H40 | 179.3° | 180.0° |
| C8 | C13 | C15 | C12 | 0.3° | 0.2° |
| C8 | C13 | C15 | H38 | 180.0° | 179.8° |
| C8 | C13 | C15 | H40 | 179.8° | 179.8° |
| C10 | C14 | C16 | O17 | 128.0° | 119.8° |
| C10 | C14 | C16 | H39 | 112.7° | 120.3° |
| C10 | C14 | O17 | H39 | 118.0° | 120.4° |
| C10 | C14 | C16 | C18 | 173.6° | 172.5° |
| C10 | C14 | O17 | C19 | 179.4° | 175.2° |
| C10 | C14 | C16 | H42 | 66.2° | 52.7° |
| C10 | C14 | C16 | H41 | 53.3° | 67.5° |
| C14 | C10 | C5 | H27 | 22.2° | 0.0° |
| C12 | C15 | C13 | H40 | 180.0° | 180.0° |
| C12 | C15 | C13 | H38 | 179.7° | 180.0° |
| C15 | C12 | C7 | H30 | 179.1° | 179.4° |
| C15 | C13 | C8 | H31 | 179.9° | 180.0° |
| C13 | C15 | C12 | H37 | 179.3° | 179.4° |
| C16 | C14 | O17 | H39 | 118.6° | 119.8° |
| C14 | C16 | C18 | H42 | 120.3° | 119.8° |
| C14 | C16 | C18 | H41 | 120.3° | 120.0° |
| C16 | C14 | O17 | C19 | 57.2° | 55.5° |
| C14 | C16 | C18 | C20 | 12.5° | 27.5° |
| C14 | C16 | C18 | O21 | 176.1° | 152.4° |
| C16 | C14 | C10 | H34 | 114.4° | 60.0° |
| C14 | C16 | H42 | H41 | 119.1° | 120.4° |
| O17 | C14 | C16 | C18 | 45.6° | 52.8° |
| C14 | O17 | C19 | C20 | 38.1° | 28.4° |
| C14 | O17 | C19 | O22 | 139.7° | 151.6° |
| O17 | C14 | C10 | H34 | 117.2° | 59.1° |
| O17 | C14 | C16 | H42 | 165.8° | 67.0° |
| O17 | C14 | C16 | H41 | 74.7° | 172.7° |
| C16 | C18 | C20 | O21 | 162.1° | 179.9° |
| C16 | C18 | C20 | C19 | 5.0° | 0.2° |
| C18 | C16 | H42 | H41 | 119.1° | 120.2° |
| C16 | C18 | C20 | H43 | 174.9° | 179.7° |
| C18 | C16 | C14 | H39 | 73.7° | 67.1° |
| C16 | C18 | O21 | H44 | 180.0° | 180.0° |
| O17 | C19 | C20 | C18 | 7.8° | 1.2° |
| O17 | C19 | C20 | O22 | 177.8° | 180.0° |
| O17 | C19 | C20 | H43 | 172.2° | 178.8° |
| C19 | O17 | C14 | H39 | 61.4° | 64.4° |
| C18 | C20 | C19 | H43 | 180.0° | 180.0° |
| C18 | C20 | C19 | O22 | 170.0° | 178.8° |
| C20 | C18 | C16 | H42 | 132.8° | 92.3° |
| C20 | C18 | C16 | H41 | 107.8° | 147.5° |
| C20 | C18 | O21 | H44 | 16.7° | 0.1° |
| C19 | C20 | C18 | O21 | 157.1° | 179.7° |
| O21 | C18 | C16 | H42 | 63.6° | 87.8° |
| O21 | C18 | C16 | H41 | 55.8° | 32.4° |
| O21 | C18 | C20 | H43 | 22.9° | 0.3° |
| O22 | C19 | C20 | H43 | 10.0° | 1.2° |
| H34 | C10 | C5 | H27 | 157.8° | 179.7° |
| H34 | C10 | C14 | H39 | 1.6° | 179.6° |
| H35 | C11 | C6 | H28 | 50.3° | 180.0° |
| H35 | C11 | C6 | H29 | 169.3° | 60.0° |
| H35 | C11 | C9 | H33 | 165.9° | 60.0° |
| H35 | C11 | C9 | H32 | 47.0° | 180.0° |
| H36 | C11 | C6 | H28 | 68.8° | 60.1° |
| H36 | C11 | C6 | H29 | 50.2° | 60.0° |
| H36 | C11 | C9 | H33 | 46.8° | 60.0° |
| H36 | C11 | C9 | H32 | 72.1° | 60.0° |
| H38 | C13 | C15 | H40 | 0.2° | 0.0° |
| H38 | C13 | C8 | H31 | 0.1° | 0.2° |
| H40 | C15 | C12 | H37 | 0.7° | 0.6° |
| H42 | C16 | C14 | H39 | 46.5° | 173.0° |
| H41 | C16 | C14 | H39 | 166.0° | 52.8° |
| H23 | C1 | C2 | H24 | 170.3° | 180.0° |
| H23 | C1 | C4 | H26 | 63.8° | 60.0° |
| H23 | C1 | C4 | H25 | 177.0° | 180.0° |
| H24 | C2 | C5 | H27 | 121.3° | 180.0° |
| H24 | C2 | C6 | H28 | 60.5° | 180.0° |
| H24 | C2 | C6 | H29 | 179.6° | 60.0° |
| H26 | C4 | C9 | H33 | 50.6° | 60.0° |
| H26 | C4 | C9 | H32 | 68.3° | 60.0° |
| H25 | C4 | C9 | H33 | 169.7° | 60.0° |
| H25 | C4 | C9 | H32 | 50.8° | 180.0° |
| H30 | C7 | C12 | H37 | 0.9° | 0.0° |
