XQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.35Å | 1.32Å | |
| C1 | C | sing | 1.42Å | 1.49Å | |
| C1 | C2 | doub | 1.34Å | 1.33Å | |
| C2 | O1 | sing | 1.34Å | 1.35Å | |
| O1 | C3 | sing | 1.44Å | 1.44Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C4 | O2 | sing | 1.43Å | 1.41Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C5 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O4 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| O5 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O6 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.53Å | 1.53Å | |
| O7 | C9 | sing | 1.43Å | 1.43Å | |
| C3 | C10 | sing | 1.52Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C1 | sing | 1.49Å | 1.51Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.31Å | 1.32Å | |
| C10 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| O8 | C15 | sing | 1.43Å | 1.41Å | |
| C | O9 | doub | 1.22Å | 1.23Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 115.4° | 120.0° |
| O | C | O9 | 123.1° | 120.0° |
| C | O | H8 | 109.5° | 114.0° |
| C | C1 | C2 | 119.0° | 118.2° |
| C | C1 | C11 | 120.3° | 118.2° |
| C1 | C | O9 | 121.4° | 120.0° |
| C1 | C2 | O1 | 125.6° | 121.8° |
| C2 | C1 | C11 | 120.7° | 123.6° |
| C1 | C2 | H9 | 117.2° | 119.0° |
| C2 | O1 | C3 | 116.4° | 119.3° |
| O1 | C2 | H9 | 117.2° | 119.1° |
| O1 | C3 | O2 | 109.5° | 108.7° |
| O1 | C3 | C10 | 113.7° | 113.1° |
| O1 | C3 | H | 107.4° | 108.8° |
| C3 | O2 | C4 | 113.8° | 113.9° |
| O2 | C3 | C10 | 111.5° | 108.7° |
| O2 | C3 | H | 107.8° | 108.8° |
| O2 | C4 | O3 | 111.4° | 109.5° |
| O2 | C4 | C9 | 108.0° | 109.4° |
| O2 | C4 | H1 | 109.6° | 109.5° |
| C4 | O3 | C5 | 113.2° | 114.1° |
| O3 | C4 | C9 | 110.1° | 109.4° |
| O3 | C4 | H1 | 109.5° | 109.5° |
| O3 | C5 | C6 | 107.3° | 109.5° |
| O3 | C5 | C7 | 109.5° | 109.4° |
| O3 | C5 | H2 | 109.6° | 109.4° |
| C5 | C6 | O4 | 113.2° | 109.5° |
| C6 | C5 | C7 | 113.5° | 109.5° |
| C6 | C5 | H2 | 108.5° | 109.5° |
| C5 | C6 | H11 | 108.5° | 109.5° |
| C5 | C6 | H10 | 108.5° | 109.5° |
| O4 | C6 | H11 | 108.5° | 109.5° |
| O4 | C6 | H10 | 108.5° | 109.4° |
| C6 | O4 | H12 | 109.5° | 114.0° |
| C5 | C7 | O5 | 108.4° | 109.6° |
| C5 | C7 | C8 | 110.6° | 109.2° |
| C5 | C7 | H3 | 108.3° | 109.5° |
| C7 | C5 | H2 | 108.3° | 109.5° |
| O5 | C7 | C8 | 111.1° | 109.5° |
| O5 | C7 | H3 | 109.8° | 109.5° |
| C7 | O5 | H13 | 109.5° | 114.0° |
| C7 | C8 | O6 | 110.5° | 109.6° |
| C7 | C8 | C9 | 110.4° | 109.0° |
| C7 | C8 | H4 | 108.5° | 109.6° |
| C8 | C7 | H3 | 108.4° | 109.5° |
| O6 | C8 | C9 | 109.0° | 109.6° |
| O6 | C8 | H4 | 109.9° | 109.5° |
| C8 | O6 | H14 | 109.5° | 114.0° |
| C8 | C9 | C4 | 109.6° | 109.2° |
| C8 | C9 | O7 | 110.5° | 109.6° |
| C8 | C9 | H5 | 108.3° | 109.5° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C4 | C9 | O7 | 110.5° | 109.5° |
| C9 | C4 | H1 | 108.1° | 109.5° |
| C4 | C9 | H5 | 108.2° | 109.6° |
| O7 | C9 | H5 | 109.6° | 109.5° |
| C9 | O7 | H15 | 109.5° | 114.0° |
| C3 | C10 | C11 | 107.9° | 112.3° |
| C3 | C10 | C14 | 112.8° | 108.7° |
| C3 | C10 | H6 | 111.2° | 110.7° |
| C10 | C3 | H | 106.6° | 108.8° |
| C10 | C11 | C1 | 111.7° | 113.3° |
| C10 | C11 | C12 | 101.8° | 102.4° |
| C11 | C10 | C14 | 102.7° | 103.8° |
| C10 | C11 | H7 | 107.1° | 109.9° |
| C11 | C10 | H6 | 110.6° | 110.2° |
| C1 | C11 | C12 | 120.5° | 111.0° |
| C1 | C11 | H7 | 107.7° | 109.9° |
| C11 | C12 | C13 | 102.4° | 104.1° |
| C12 | C11 | H7 | 107.3° | 110.0° |
| C11 | C12 | H17 | 111.2° | 110.5° |
| C11 | C12 | H16 | 111.2° | 110.5° |
| C12 | C13 | C14 | 112.4° | 111.0° |
| C13 | C12 | H17 | 111.2° | 110.4° |
| C13 | C12 | H16 | 111.2° | 110.7° |
| C12 | C13 | H18 | 123.8° | 124.5° |
| C13 | C14 | C10 | 109.8° | 111.0° |
| C13 | C14 | C15 | 128.1° | 124.6° |
| C14 | C13 | H18 | 123.8° | 124.5° |
| C10 | C14 | C15 | 122.1° | 124.3° |
| C14 | C10 | H6 | 111.3° | 110.9° |
| C14 | C15 | O8 | 114.3° | 109.5° |
| C14 | C15 | H19 | 108.3° | 109.5° |
| C14 | C15 | H20 | 108.3° | 109.5° |
| O8 | C15 | H19 | 108.3° | 109.4° |
| O8 | C15 | H20 | 108.2° | 109.5° |
| C15 | O8 | H21 | 109.5° | 113.9° |
| H17 | C12 | H16 | 109.4° | 110.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | O9 | 179.5° | 179.7° |
| O | C | C1 | C2 | 4.0° | 179.7° |
| O | C | C1 | C11 | 177.2° | 0.0° |
| C | C1 | C2 | C11 | 178.8° | 179.7° |
| C | C1 | C2 | O1 | 172.2° | 177.8° |
| C | C1 | C11 | C10 | 168.2° | 172.9° |
| C | C1 | C11 | C12 | 72.6° | 72.4° |
| C1 | C | O | H8 | 179.5° | 179.8° |
| C | C1 | C11 | H7 | 50.8° | 49.5° |
| C | C1 | C2 | H9 | 7.8° | 0.4° |
| C1 | C2 | O1 | H9 | 180.0° | 178.2° |
| C1 | C2 | O1 | C3 | 6.8° | 21.0° |
| C2 | C1 | C11 | C10 | 13.1° | 7.4° |
| C2 | C1 | C11 | C12 | 106.2° | 107.3° |
| C2 | C1 | C | O9 | 175.6° | 0.0° |
| C2 | C1 | C11 | H7 | 130.4° | 130.8° |
| C2 | O1 | C3 | O2 | 165.6° | 163.7° |
| C2 | O1 | C3 | C10 | 40.1° | 42.9° |
| O1 | C2 | C1 | C11 | 6.6° | 2.5° |
| C2 | O1 | C3 | H | 77.6° | 78.1° |
| O1 | C3 | O2 | C10 | 126.8° | 123.5° |
| O1 | C3 | O2 | H | 116.6° | 118.2° |
| O1 | C3 | O2 | C4 | 60.6° | 61.5° |
| O1 | C3 | C10 | H | 118.2° | 120.9° |
| O1 | C3 | C10 | C11 | 56.7° | 45.3° |
| O1 | C3 | C10 | C14 | 169.5° | 159.6° |
| O1 | C3 | C10 | H6 | 64.7° | 78.4° |
| C3 | O1 | C2 | H9 | 173.2° | 160.8° |
| C3 | O2 | C4 | O3 | 72.0° | 65.0° |
| C3 | O2 | C4 | C9 | 167.0° | 175.1° |
| O2 | C3 | C10 | H | 117.4° | 118.3° |
| O2 | C3 | C10 | C11 | 178.9° | 166.1° |
| O2 | C3 | C10 | C14 | 66.1° | 79.6° |
| O2 | C3 | C10 | H6 | 59.7° | 42.4° |
| C3 | O2 | C4 | H1 | 49.4° | 55.0° |
| O2 | C4 | O3 | C9 | 119.8° | 119.9° |
| O2 | C4 | O3 | H1 | 121.5° | 120.1° |
| O2 | C4 | O3 | C5 | 177.5° | 178.9° |
| O2 | C4 | C9 | C8 | 179.0° | 177.6° |
| O2 | C4 | C9 | H1 | 118.5° | 120.1° |
| O2 | C4 | C9 | O7 | 58.9° | 62.5° |
| C4 | O2 | C3 | C10 | 172.7° | 175.0° |
| C4 | O2 | C3 | H | 56.0° | 56.7° |
| O2 | C4 | C9 | H5 | 61.1° | 57.7° |
| C4 | O3 | C5 | C6 | 175.1° | 178.8° |
| C4 | O3 | C5 | C7 | 61.3° | 61.2° |
| O3 | C4 | C9 | C8 | 57.2° | 57.6° |
| O3 | C4 | C9 | H1 | 119.6° | 120.0° |
| O3 | C4 | C9 | O7 | 179.2° | 177.6° |
| O3 | C4 | C9 | H5 | 60.8° | 62.3° |
| C4 | O3 | C5 | H2 | 57.4° | 58.8° |
| O3 | C5 | C6 | C7 | 121.1° | 120.0° |
| O3 | C5 | C6 | H2 | 118.4° | 120.0° |
| O3 | C5 | C6 | O4 | 78.2° | 65.0° |
| O3 | C5 | C7 | H2 | 119.5° | 119.9° |
| O3 | C5 | C7 | O5 | 177.5° | 177.5° |
| O3 | C5 | C7 | C8 | 55.4° | 57.6° |
| C5 | O3 | C4 | C9 | 62.6° | 61.2° |
| C5 | O3 | C4 | H1 | 56.1° | 58.8° |
| O3 | C5 | C7 | H3 | 63.3° | 62.3° |
| O3 | C5 | C6 | H11 | 42.4° | 175.0° |
| O3 | C5 | C6 | H10 | 161.3° | 54.9° |
| C5 | C6 | O4 | H11 | 120.5° | 120.0° |
| C5 | C6 | O4 | H10 | 120.5° | 120.0° |
| C6 | C5 | C7 | H2 | 120.6° | 120.1° |
| C6 | C5 | C7 | O5 | 62.6° | 62.5° |
| C6 | C5 | C7 | C8 | 175.3° | 177.6° |
| C6 | C5 | C7 | H3 | 56.5° | 57.7° |
| C5 | C6 | H11 | H10 | 118.3° | 120.0° |
| C5 | C6 | O4 | H12 | 180.0° | 180.0° |
| O4 | C6 | C5 | C7 | 42.9° | 175.0° |
| O4 | C6 | C5 | H2 | 163.4° | 55.0° |
| O4 | C6 | H11 | H10 | 118.3° | 120.0° |
| C5 | C7 | O5 | C8 | 121.8° | 119.8° |
| C5 | C7 | O5 | H3 | 118.2° | 120.2° |
| C5 | C7 | C8 | H3 | 118.7° | 119.9° |
| C5 | C7 | C8 | O6 | 173.6° | 176.9° |
| C5 | C7 | C8 | C9 | 53.0° | 57.0° |
| C5 | C7 | C8 | H4 | 65.9° | 62.9° |
| C5 | C7 | O5 | H13 | 180.0° | 179.7° |
| C7 | C5 | C6 | H11 | 163.5° | 55.0° |
| C7 | C5 | C6 | H10 | 77.6° | 65.0° |
| O5 | C7 | C8 | H3 | 120.8° | 120.1° |
| O5 | C7 | C8 | O6 | 65.9° | 63.1° |
| O5 | C7 | C8 | C9 | 173.5° | 177.0° |
| O5 | C7 | C8 | H4 | 54.6° | 57.1° |
| O5 | C7 | C5 | H2 | 58.0° | 57.6° |
| C7 | C8 | O6 | C9 | 121.5° | 119.6° |
| C7 | C8 | O6 | H4 | 119.7° | 120.2° |
| C7 | C8 | C9 | H4 | 118.8° | 119.9° |
| C7 | C8 | C9 | C4 | 53.3° | 57.0° |
| C7 | C8 | C9 | O7 | 175.3° | 176.9° |
| C7 | C8 | C9 | H5 | 64.6° | 63.0° |
| C7 | C8 | O6 | H14 | 180.0° | 179.6° |
| C8 | C7 | O5 | H13 | 58.2° | 60.0° |
| C8 | C7 | C5 | H2 | 64.1° | 62.3° |
| O6 | C8 | C9 | H4 | 119.6° | 120.1° |
| O6 | C8 | C9 | C4 | 174.8° | 176.9° |
| O6 | C8 | C9 | O7 | 63.2° | 63.1° |
| O6 | C8 | C9 | H5 | 56.9° | 57.0° |
| O6 | C8 | C7 | H3 | 54.9° | 57.0° |
| C8 | C9 | C4 | O7 | 122.0° | 120.0° |
| C8 | C9 | C4 | H5 | 118.0° | 119.9° |
| C8 | C9 | O7 | H5 | 119.3° | 120.1° |
| C8 | C9 | C4 | H1 | 62.4° | 62.4° |
| C8 | C9 | O7 | H15 | 180.0° | 179.7° |
| C9 | C8 | O6 | H14 | 58.5° | 60.0° |
| C9 | C8 | C7 | H3 | 65.7° | 63.0° |
| C4 | C9 | O7 | H5 | 119.2° | 120.2° |
| C4 | C9 | O7 | H15 | 58.5° | 60.0° |
| C4 | C9 | C8 | H4 | 65.5° | 62.9° |
| O7 | C9 | C4 | H1 | 59.6° | 57.6° |
| O7 | C9 | C8 | H4 | 56.5° | 57.0° |
| C3 | C10 | C11 | C14 | 119.3° | 117.3° |
| C3 | C10 | C11 | H6 | 121.9° | 124.0° |
| C3 | C10 | C11 | C1 | 41.9° | 28.2° |
| C3 | C10 | C11 | C12 | 87.9° | 91.5° |
| C3 | C10 | C14 | C13 | 94.1° | 102.9° |
| C3 | C10 | C14 | H6 | 125.8° | 121.9° |
| C3 | C10 | C14 | C15 | 84.9° | 77.7° |
| C3 | C10 | C11 | H7 | 159.7° | 151.6° |
| C10 | C11 | C1 | C12 | 119.3° | 114.6° |
| C10 | C11 | C1 | H7 | 117.4° | 123.4° |
| C10 | C11 | C12 | H7 | 112.3° | 116.9° |
| C10 | C11 | C12 | C13 | 30.0° | 26.1° |
| C11 | C10 | C14 | C13 | 21.8° | 16.9° |
| C11 | C10 | C14 | H6 | 118.3° | 118.3° |
| C11 | C10 | C14 | C15 | 159.2° | 162.6° |
| C10 | C11 | C12 | H17 | 148.9° | 144.7° |
| C10 | C11 | C12 | H16 | 88.9° | 92.8° |
| C11 | C10 | C3 | H | 61.5° | 75.6° |
| C1 | C11 | C12 | H7 | 123.5° | 121.8° |
| C1 | C11 | C12 | C13 | 154.2° | 147.4° |
| C1 | C11 | C10 | C14 | 161.3° | 145.5° |
| C11 | C1 | C | O9 | 3.3° | 179.7° |
| C1 | C11 | C12 | H17 | 86.9° | 94.0° |
| C1 | C11 | C12 | H16 | 35.3° | 28.5° |
| C1 | C11 | C10 | H6 | 79.9° | 95.7° |
| C11 | C1 | C2 | H9 | 173.4° | 179.3° |
| C11 | C12 | C13 | H17 | 118.8° | 118.6° |
| C11 | C12 | C13 | H16 | 118.9° | 118.8° |
| C11 | C12 | C13 | C14 | 18.6° | 17.2° |
| C12 | C11 | C10 | C14 | 31.4° | 25.8° |
| C11 | C12 | H17 | H16 | 123.2° | 122.6° |
| C11 | C12 | C13 | H18 | 161.4° | 162.8° |
| C12 | C11 | C10 | H6 | 150.2° | 144.6° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | C10 | 2.1° | 0.3° |
| C12 | C13 | C14 | C15 | 179.0° | 179.7° |
| C13 | C12 | C11 | H7 | 82.3° | 90.8° |
| C13 | C12 | H17 | H16 | 123.3° | 122.7° |
| C13 | C14 | C10 | C15 | 179.0° | 179.5° |
| C13 | C14 | C15 | O8 | 15.9° | 0.0° |
| C14 | C13 | C12 | H17 | 137.5° | 135.9° |
| C14 | C13 | C12 | H16 | 100.3° | 101.5° |
| C13 | C14 | C15 | H19 | 104.8° | 119.9° |
| C13 | C14 | C15 | H20 | 136.6° | 120.0° |
| C13 | C14 | C10 | H6 | 140.1° | 135.2° |
| C10 | C14 | C15 | O8 | 165.3° | 179.4° |
| C14 | C10 | C11 | H7 | 81.0° | 91.1° |
| C10 | C14 | C13 | H18 | 177.9° | 179.7° |
| C10 | C14 | C15 | H19 | 74.0° | 60.7° |
| C10 | C14 | C15 | H20 | 44.6° | 59.4° |
| C14 | C10 | C3 | H | 51.3° | 38.7° |
| C14 | C15 | O8 | H19 | 120.7° | 120.0° |
| C14 | C15 | O8 | H20 | 120.7° | 120.0° |
| C15 | C14 | C13 | H18 | 1.0° | 0.3° |
| C14 | C15 | H19 | H20 | 117.8° | 120.1° |
| C14 | C15 | O8 | H21 | 180.0° | 180.0° |
| C15 | C14 | C10 | H6 | 40.9° | 44.3° |
| O8 | C15 | H19 | H20 | 117.8° | 120.0° |
| O9 | C | O | H8 | 0.0° | 0.0° |
| H7 | C11 | C12 | H17 | 36.6° | 27.8° |
| H7 | C11 | C12 | H16 | 158.8° | 150.4° |
| H7 | C11 | C10 | H6 | 37.8° | 27.7° |
| H17 | C12 | C13 | H18 | 42.5° | 44.1° |
| H16 | C12 | C13 | H18 | 79.7° | 78.5° |
| H19 | C15 | O8 | H21 | 59.3° | 60.0° |
| H20 | C15 | O8 | H21 | 59.3° | 60.0° |
| H6 | C10 | C3 | H | 177.1° | 160.7° |
| H1 | C4 | C9 | H5 | 179.6° | 177.8° |
| H5 | C9 | O7 | H15 | 60.7° | 60.2° |
| H5 | C9 | C8 | H4 | 176.6° | 177.2° |
| H4 | C8 | O6 | H14 | 60.3° | 60.2° |
| H4 | C8 | C7 | H3 | 175.4° | 177.2° |
| H3 | C7 | O5 | H13 | 61.8° | 60.1° |
| H3 | C7 | C5 | H2 | 177.2° | 177.8° |
| H2 | C5 | C6 | H11 | 76.0° | 65.0° |
| H2 | C5 | C6 | H10 | 42.9° | 174.9° |
| H11 | C6 | O4 | H12 | 59.5° | 60.0° |
| H10 | C6 | O4 | H12 | 59.5° | 60.0° |
