IXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.45Å | 1.43Å | |
| O2 | C3 | doub | 1.21Å | 1.22Å | |
| O3 | C5 | sing | 1.43Å | 1.42Å | |
| O3 | C6 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.34Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 108.6° | 109.5° |
| C1 | C2 | H1 | 109.7° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | O1 | C3 | 119.5° | 117.0° |
| O1 | C2 | H1 | 109.7° | 109.5° |
| O1 | C2 | H2 | 109.7° | 109.4° |
| O2 | C3 | O1 | 120.2° | 120.1° |
| O2 | C3 | C4 | 120.7° | 120.0° |
| C5 | O3 | C6 | 64.5° | 64.7° |
| O3 | C5 | C6 | 58.1° | 57.7° |
| O3 | C5 | C4 | 116.2° | 117.7° |
| O3 | C5 | H8 | 117.6° | 117.8° |
| O3 | C6 | C5 | 57.4° | 57.6° |
| O3 | C6 | H9 | 120.4° | 117.7° |
| O3 | C6 | H10 | 120.4° | 117.8° |
| O1 | C3 | C4 | 119.1° | 120.0° |
| C3 | C4 | C5 | 114.3° | 109.5° |
| C3 | C4 | H6 | 108.3° | 109.5° |
| C3 | C4 | H7 | 108.3° | 109.5° |
| C6 | C5 | C4 | 121.3° | 117.8° |
| C6 | C5 | H8 | 115.7° | 117.8° |
| C5 | C6 | H9 | 120.4° | 117.7° |
| C5 | C6 | H10 | 120.4° | 117.8° |
| C5 | C4 | H6 | 108.3° | 109.4° |
| C5 | C4 | H7 | 108.3° | 109.5° |
| C4 | C5 | H8 | 115.7° | 115.7° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 115.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H1 | 119.9° | 120.0° |
| C1 | C2 | O1 | H2 | 119.9° | 120.0° |
| C1 | C2 | O1 | C3 | 91.9° | 180.0° |
| C1 | C2 | H1 | H2 | 120.4° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | O1 | C3 | O2 | 5.7° | 0.0° |
| C2 | O1 | C3 | C4 | 173.5° | 179.7° |
| O1 | C2 | H1 | H2 | 120.4° | 120.0° |
| O1 | C2 | C1 | H3 | 180.0° | 180.0° |
| O1 | C2 | C1 | H4 | 60.0° | 60.0° |
| O1 | C2 | C1 | H5 | 60.0° | 60.0° |
| O2 | C3 | O1 | C4 | 179.2° | 179.7° |
| O2 | C3 | C4 | C5 | 84.1° | 0.0° |
| O2 | C3 | C4 | H6 | 155.2° | 119.9° |
| O2 | C3 | C4 | H7 | 36.6° | 120.0° |
| O3 | C5 | C4 | C3 | 68.6° | 119.0° |
| O3 | C5 | C6 | C4 | 103.3° | 106.8° |
| O3 | C5 | C6 | H8 | 107.9° | 106.9° |
| O3 | C5 | C4 | H8 | 144.1° | 147.0° |
| O3 | C5 | C4 | H6 | 170.7° | 121.1° |
| O3 | C5 | C4 | H7 | 52.2° | 1.1° |
| C5 | O3 | C6 | H9 | 108.8° | 106.8° |
| C5 | O3 | C6 | H10 | 108.8° | 106.9° |
| O3 | C6 | H9 | H10 | 146.1° | 146.9° |
| O1 | C3 | C4 | C5 | 95.1° | 179.7° |
| C3 | O1 | C2 | H1 | 148.2° | 60.0° |
| C3 | O1 | C2 | H2 | 27.9° | 60.0° |
| O1 | C3 | C4 | H6 | 25.6° | 60.3° |
| O1 | C3 | C4 | H7 | 144.2° | 59.7° |
| C3 | C4 | C5 | C6 | 135.6° | 175.0° |
| C3 | C4 | C5 | H6 | 120.7° | 120.0° |
| C3 | C4 | C5 | H7 | 120.7° | 120.1° |
| C3 | C4 | H6 | H7 | 117.8° | 120.1° |
| C3 | C4 | C5 | H8 | 75.5° | 28.1° |
| C6 | C5 | C4 | H8 | 148.8° | 146.9° |
| C6 | C5 | C4 | H6 | 103.7° | 55.0° |
| C6 | C5 | C4 | H7 | 14.9° | 64.9° |
| C5 | C6 | H9 | H10 | 146.2° | 147.1° |
| C5 | C4 | H6 | H7 | 117.8° | 120.0° |
| C4 | C5 | C6 | H9 | 5.5° | 146.4° |
| C4 | C5 | C6 | H10 | 148.0° | 0.0° |
| H1 | C2 | C1 | H3 | 60.2° | 60.0° |
| H1 | C2 | C1 | H4 | 59.9° | 180.0° |
| H1 | C2 | C1 | H5 | 179.8° | 60.0° |
| H2 | C2 | C1 | H3 | 60.1° | 60.0° |
| H2 | C2 | C1 | H4 | 179.9° | 60.0° |
| H2 | C2 | C1 | H5 | 59.9° | 180.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C4 | C5 | H8 | 45.2° | 91.9° |
| H7 | C4 | C5 | H8 | 163.7° | 148.1° |
| H8 | C5 | C6 | H9 | 143.4° | 0.1° |
| H8 | C5 | C6 | H10 | 0.9° | 146.3° |
