X8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | C1 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.54Å | 1.51Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| O5 | C5 | sing | 1.43Å | 1.41Å | |
| C1 | O2 | sing | 1.35Å | 1.35Å | |
| C5 | C2 | sing | 1.54Å | 1.52Å | |
| O2 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C1 | 113.9° | 110.4° |
| O6 | C6 | C5 | 114.0° | 110.3° |
| O6 | C6 | H9 | 109.9° | 110.4° |
| C6 | O6 | H10 | 109.5° | 114.0° |
| C1 | C6 | C5 | 101.6° | 104.7° |
| C6 | C1 | O1 | 128.4° | 126.0° |
| C6 | C1 | O2 | 108.6° | 108.1° |
| C1 | C6 | H9 | 108.5° | 110.4° |
| C6 | C5 | O5 | 111.4° | 110.7° |
| C6 | C5 | C2 | 99.3° | 103.0° |
| C6 | C5 | H7 | 111.4° | 110.9° |
| C5 | C6 | H9 | 108.5° | 110.4° |
| O1 | C1 | O2 | 123.0° | 125.9° |
| O5 | C5 | C2 | 109.6° | 110.7° |
| O5 | C5 | H7 | 113.0° | 110.6° |
| C5 | O5 | H8 | 109.5° | 114.0° |
| C1 | O2 | C2 | 108.8° | 108.4° |
| C5 | C2 | O2 | 102.1° | 105.0° |
| C5 | C2 | C3 | 116.1° | 110.3° |
| C5 | C2 | H1 | 108.8° | 110.5° |
| C2 | C5 | H7 | 111.3° | 110.7° |
| O2 | C2 | C3 | 111.3° | 110.3° |
| O2 | C2 | H1 | 109.4° | 110.3° |
| C2 | C3 | C4 | 118.2° | 109.5° |
| C2 | C3 | O3 | 115.8° | 109.5° |
| C3 | C2 | H1 | 108.9° | 110.3° |
| C2 | C3 | H2 | 100.5° | 109.4° |
| C4 | C3 | O3 | 115.9° | 109.5° |
| C3 | C4 | O4 | 112.4° | 109.4° |
| C4 | C3 | H2 | 100.4° | 109.5° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C3 | C4 | H5 | 108.7° | 109.5° |
| O3 | C3 | H2 | 101.2° | 109.5° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| O4 | C4 | H4 | 108.7° | 109.5° |
| O4 | C4 | H5 | 108.7° | 109.4° |
| C4 | O4 | H6 | 109.5° | 114.0° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C1 | C5 | 123.0° | 118.7° |
| O6 | C6 | C1 | H9 | 122.7° | 122.4° |
| O6 | C6 | C5 | H9 | 122.9° | 122.3° |
| O6 | C6 | C1 | O1 | 36.5° | 81.6° |
| O6 | C6 | C5 | O5 | 82.8° | 122.9° |
| O6 | C6 | C1 | O2 | 144.9° | 98.7° |
| O6 | C6 | C5 | C2 | 161.7° | 118.8° |
| O6 | C6 | C5 | H7 | 44.3° | 0.3° |
| C1 | C6 | C5 | H9 | 114.2° | 118.9° |
| C6 | C1 | O1 | O2 | 178.4° | 179.7° |
| C1 | C6 | C5 | O5 | 154.3° | 118.4° |
| C1 | C6 | C5 | C2 | 38.8° | 0.0° |
| C6 | C1 | O2 | C2 | 5.8° | 33.1° |
| C1 | C6 | C5 | H7 | 78.6° | 118.5° |
| C1 | C6 | O6 | H10 | 13.2° | 61.5° |
| C5 | C6 | C1 | O1 | 159.5° | 159.7° |
| C6 | C5 | O5 | C2 | 108.9° | 113.6° |
| C6 | C5 | O5 | H7 | 126.3° | 123.4° |
| C5 | C6 | C1 | O2 | 21.9° | 20.0° |
| C6 | C5 | C2 | H7 | 117.5° | 118.7° |
| C6 | C5 | C2 | O2 | 42.8° | 18.1° |
| C6 | C5 | C2 | C3 | 164.0° | 136.9° |
| C6 | C5 | C2 | H1 | 72.8° | 100.9° |
| C6 | C5 | O5 | H8 | 180.0° | 66.4° |
| C5 | C6 | O6 | H10 | 129.1° | 176.7° |
| O1 | C1 | O2 | C2 | 172.9° | 146.7° |
| O1 | C1 | C6 | H9 | 86.3° | 40.8° |
| O5 | C5 | C2 | H7 | 125.8° | 123.0° |
| O5 | C5 | C2 | O2 | 159.6° | 136.4° |
| O5 | C5 | C2 | C3 | 79.2° | 104.7° |
| O5 | C5 | C2 | H1 | 44.0° | 17.4° |
| O5 | C5 | C6 | H9 | 40.1° | 0.5° |
| C1 | O2 | C2 | C5 | 31.3° | 32.5° |
| C1 | O2 | C2 | C3 | 155.7° | 151.3° |
| C1 | O2 | C2 | H1 | 83.9° | 86.6° |
| O2 | C1 | C6 | H9 | 92.3° | 138.9° |
| C5 | C2 | O2 | C3 | 124.4° | 118.9° |
| C5 | C2 | O2 | H1 | 115.1° | 119.1° |
| C5 | C2 | C3 | H1 | 123.1° | 122.3° |
| C5 | C2 | C3 | C4 | 35.5° | 172.1° |
| C5 | C2 | C3 | O3 | 179.5° | 52.0° |
| C5 | C2 | C3 | H2 | 72.5° | 68.0° |
| C2 | C5 | O5 | H8 | 71.1° | 180.0° |
| C2 | C5 | C6 | H9 | 75.4° | 118.9° |
| O2 | C2 | C3 | H1 | 120.7° | 122.1° |
| O2 | C2 | C3 | C4 | 151.6° | 56.5° |
| O2 | C2 | C3 | O3 | 64.3° | 63.5° |
| O2 | C2 | C3 | H2 | 43.7° | 176.4° |
| O2 | C2 | C5 | H7 | 74.6° | 100.6° |
| C2 | C3 | C4 | O3 | 144.0° | 120.0° |
| C2 | C3 | C4 | H2 | 108.0° | 119.9° |
| C2 | C3 | O3 | H2 | 107.6° | 120.0° |
| C2 | C3 | C4 | O4 | 177.0° | 175.0° |
| C2 | C3 | O3 | H3 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4 | 62.6° | 65.1° |
| C2 | C3 | C4 | H5 | 56.6° | 55.0° |
| C3 | C2 | C5 | H7 | 46.6° | 18.2° |
| C4 | C3 | O3 | H2 | 107.5° | 120.0° |
| C3 | C4 | O4 | H4 | 120.4° | 120.0° |
| C3 | C4 | O4 | H5 | 120.4° | 120.0° |
| C4 | C3 | C2 | H1 | 87.6° | 65.6° |
| C4 | C3 | O3 | H3 | 35.1° | 60.0° |
| C3 | C4 | H4 | H5 | 118.7° | 120.1° |
| C3 | C4 | O4 | H6 | 180.0° | 179.9° |
| O3 | C3 | C4 | O4 | 39.0° | 65.0° |
| O3 | C3 | C2 | H1 | 56.4° | 174.3° |
| O3 | C3 | C4 | H4 | 81.4° | 55.0° |
| O3 | C3 | C4 | H5 | 159.4° | 175.0° |
| O4 | C4 | C3 | H2 | 69.0° | 55.0° |
| O4 | C4 | H4 | H5 | 118.7° | 120.0° |
| H1 | C2 | C3 | H2 | 164.4° | 54.3° |
| H1 | C2 | C5 | H7 | 169.7° | 140.4° |
| H2 | C3 | O3 | H3 | 72.4° | 180.0° |
| H2 | C3 | C4 | H4 | 170.5° | 175.0° |
| H2 | C3 | C4 | H5 | 51.4° | 64.9° |
| H4 | C4 | O4 | H6 | 59.5° | 60.0° |
| H5 | C4 | O4 | H6 | 59.6° | 60.0° |
| H7 | C5 | O5 | H8 | 53.7° | 56.9° |
| H7 | C5 | C6 | H9 | 167.3° | 122.6° |
| H9 | C6 | O6 | H10 | 108.7° | 60.9° |
