GXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | sing | 1.49Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| O4 | C4 | doub | 1.21Å | 1.25Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C4 | O3 | sing | 1.35Å | 1.25Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | O2 | doub | 1.21Å | 23.31Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 109.5° | 109.5° |
| O1 | C1 | C | 111.3° | 109.5° |
| O1 | C1 | H2 | 109.0° | 109.4° |
| C1 | O1 | H3 | 109.5° | 113.9° |
| C2 | C3 | C4 | 112.5° | 120.0° |
| C3 | C2 | C1 | 113.6° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.4° |
| C2 | C3 | O2 | 76.6° | 120.0° |
| C3 | C2 | H8 | 108.4° | 109.4° |
| C3 | C4 | O4 | 117.8° | 120.0° |
| C3 | C4 | O3 | 119.0° | 120.0° |
| C4 | C3 | O2 | 99.0° | 120.0° |
| C2 | C1 | C | 111.3° | 109.5° |
| C2 | C1 | H2 | 107.8° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| C1 | C2 | H8 | 108.4° | 109.5° |
| O4 | C4 | O3 | 123.2° | 120.0° |
| C1 | C | O | 120.9° | 120.0° |
| C1 | C | H1 | 119.5° | 120.0° |
| C | C1 | H2 | 107.9° | 109.5° |
| C4 | O3 | H7 | 109.5° | 117.0° |
| O | C | H1 | 119.6° | 120.0° |
| H4 | C2 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C3 | 53.2° | 65.0° |
| O1 | C1 | C2 | C | 123.5° | 120.0° |
| O1 | C1 | C2 | H2 | 118.4° | 120.0° |
| O1 | C1 | C | H2 | 119.5° | 120.0° |
| O1 | C1 | C | O | 150.0° | 0.0° |
| O1 | C1 | C | H1 | 30.0° | 179.7° |
| O1 | C1 | C2 | H4 | 67.4° | 175.0° |
| O1 | C1 | C2 | H8 | 173.8° | 55.0° |
| C2 | C3 | C4 | O2 | 79.2° | 180.0° |
| C3 | C2 | C1 | H4 | 120.6° | 120.0° |
| C3 | C2 | C1 | H8 | 120.6° | 120.0° |
| C2 | C3 | C4 | O4 | 166.2° | 0.0° |
| C3 | C2 | C1 | C | 176.6° | 175.0° |
| C2 | C3 | C4 | O3 | 12.7° | 180.0° |
| C3 | C2 | C1 | H2 | 65.3° | 55.0° |
| C3 | C2 | H4 | H8 | 118.1° | 119.9° |
| C4 | C3 | C2 | C1 | 58.7° | 180.0° |
| C3 | C4 | O4 | O3 | 178.8° | 180.0° |
| C4 | C3 | C2 | H4 | 179.3° | 59.9° |
| C3 | C4 | O3 | H7 | 178.8° | 180.0° |
| C4 | C3 | C2 | H8 | 61.9° | 60.0° |
| C2 | C1 | C | H2 | 118.1° | 120.0° |
| C2 | C1 | C | O | 87.6° | 120.0° |
| C2 | C1 | C | H1 | 92.4° | 60.2° |
| C2 | C1 | O1 | H3 | 180.0° | 60.0° |
| C1 | C2 | H4 | H8 | 118.1° | 120.0° |
| C1 | C2 | C3 | O2 | 153.0° | 0.0° |
| O4 | C4 | O3 | H7 | 0.0° | 0.0° |
| O4 | C4 | C3 | O2 | 114.6° | 180.0° |
| C1 | C | O | H1 | 180.0° | 179.8° |
| C | C1 | O1 | H3 | 56.5° | 60.1° |
| C | C1 | C2 | H4 | 56.0° | 55.0° |
| C | C1 | C2 | H8 | 62.7° | 65.0° |
| O3 | C4 | C3 | O2 | 66.5° | 0.0° |
| O | C | C1 | H2 | 30.5° | 120.0° |
| H1 | C | C1 | H2 | 149.5° | 59.8° |
| H2 | C1 | O1 | H3 | 62.3° | 179.9° |
| H2 | C1 | C2 | H4 | 174.1° | 65.0° |
| H2 | C1 | C2 | H8 | 55.4° | 175.0° |
| H4 | C2 | C3 | O2 | 86.3° | 120.1° |
| O2 | C3 | C2 | H8 | 32.4° | 120.0° |
