SJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C08 | doub | 1.21Å | 1.25Å | |
| O03 | C08 | sing | 1.34Å | 1.25Å | |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C07 | sing | 1.53Å | 1.52Å | |
| C05 | O01 | sing | 1.43Å | 1.43Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C08 | O03 | 124.3° | 119.9° |
| O02 | C08 | C06 | 118.3° | 120.0° |
| O03 | C08 | C06 | 117.4° | 120.0° |
| C08 | O03 | H1 | 109.5° | 117.1° |
| C08 | C06 | C04 | 116.7° | 109.5° |
| C08 | C06 | H061 | 107.6° | 109.5° |
| C08 | C06 | H062 | 107.6° | 109.5° |
| C06 | C04 | C05 | 115.2° | 109.5° |
| C04 | C06 | H061 | 107.7° | 109.4° |
| C04 | C06 | H062 | 107.6° | 109.5° |
| C06 | C04 | H042 | 108.0° | 109.5° |
| C06 | C04 | H041 | 108.0° | 109.5° |
| C04 | C05 | C07 | 113.6° | 109.5° |
| C04 | C05 | O01 | 108.5° | 109.4° |
| C04 | C05 | H051 | 107.9° | 109.5° |
| C05 | C04 | H042 | 108.0° | 109.5° |
| C05 | C04 | H041 | 108.1° | 109.4° |
| C07 | C05 | O01 | 109.9° | 109.4° |
| C07 | C05 | H051 | 107.9° | 109.5° |
| C05 | C07 | H073 | 109.5° | 109.5° |
| C05 | C07 | H072 | 109.4° | 109.5° |
| C05 | C07 | H071 | 109.5° | 109.5° |
| O01 | C05 | H051 | 108.9° | 109.4° |
| C05 | O01 | H011 | 109.5° | 114.0° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H073 | C07 | H072 | 109.4° | 109.5° |
| H073 | C07 | H071 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C08 | O03 | C06 | 179.1° | 180.0° |
| O02 | C08 | C06 | C04 | 68.9° | 0.0° |
| O02 | C08 | C06 | H061 | 170.0° | 119.9° |
| O02 | C08 | C06 | H062 | 52.1° | 120.0° |
| O02 | C08 | O03 | H1 | 0.0° | 0.0° |
| O03 | C08 | C06 | C04 | 112.0° | 180.0° |
| O03 | C08 | C06 | H061 | 9.1° | 60.0° |
| O03 | C08 | C06 | H062 | 127.0° | 60.0° |
| C08 | C06 | C04 | H061 | 121.0° | 120.0° |
| C08 | C06 | C04 | H062 | 121.0° | 120.0° |
| C08 | C06 | C04 | C05 | 35.4° | 180.0° |
| C08 | C06 | H061 | H062 | 116.7° | 120.0° |
| C08 | C06 | C04 | H042 | 156.2° | 60.0° |
| C08 | C06 | C04 | H041 | 85.5° | 60.0° |
| C06 | C08 | O03 | H1 | 179.1° | 180.0° |
| C06 | C04 | C05 | H042 | 120.8° | 120.1° |
| C06 | C04 | C05 | H041 | 120.9° | 120.0° |
| C06 | C04 | C05 | C07 | 72.1° | 175.0° |
| C06 | C04 | C05 | O01 | 165.4° | 65.0° |
| C06 | C04 | C05 | H051 | 47.5° | 54.9° |
| C04 | C06 | H061 | H062 | 116.7° | 120.0° |
| C06 | C04 | H042 | H041 | 117.4° | 120.0° |
| C04 | C05 | C07 | O01 | 121.8° | 120.0° |
| C04 | C05 | C07 | H051 | 119.6° | 120.1° |
| C04 | C05 | O01 | H051 | 117.2° | 120.0° |
| C05 | C04 | C06 | H061 | 85.7° | 60.0° |
| C05 | C04 | C06 | H062 | 156.4° | 60.0° |
| C05 | C04 | H042 | H041 | 117.4° | 119.9° |
| C04 | C05 | C07 | H073 | 180.0° | 60.0° |
| C04 | C05 | C07 | H072 | 60.0° | 60.0° |
| C04 | C05 | C07 | H071 | 60.0° | 180.0° |
| C04 | C05 | O01 | H011 | 180.0° | 179.9° |
| C07 | C05 | O01 | H051 | 118.0° | 120.0° |
| C07 | C05 | C04 | H042 | 48.8° | 64.9° |
| C07 | C05 | C04 | H041 | 167.1° | 55.0° |
| C05 | C07 | H073 | H072 | 120.0° | 120.0° |
| C05 | C07 | H073 | H071 | 120.0° | 120.0° |
| C05 | C07 | H072 | H071 | 120.0° | 120.0° |
| C07 | C05 | O01 | H011 | 55.2° | 60.1° |
| O01 | C05 | C04 | H042 | 73.8° | 55.1° |
| O01 | C05 | C04 | H041 | 44.6° | 174.9° |
| O01 | C05 | C07 | H073 | 58.2° | 180.0° |
| O01 | C05 | C07 | H072 | 178.2° | 60.0° |
| O01 | C05 | C07 | H071 | 61.8° | 60.0° |
| H051 | C05 | C04 | H042 | 168.4° | 175.0° |
| H051 | C05 | C04 | H041 | 73.3° | 65.1° |
| H051 | C05 | C07 | H073 | 60.4° | 60.0° |
| H051 | C05 | C07 | H072 | 59.6° | 179.9° |
| H051 | C05 | C07 | H071 | 179.6° | 60.0° |
| H051 | C05 | O01 | H011 | 62.8° | 60.0° |
| H061 | C06 | C04 | H042 | 35.2° | 60.0° |
| H061 | C06 | C04 | H041 | 153.4° | 180.0° |
| H062 | C06 | C04 | H042 | 82.8° | 180.0° |
| H062 | C06 | C04 | H041 | 35.5° | 60.0° |
| H073 | C07 | H072 | H071 | 120.0° | 120.0° |
