XGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | O01 | doub | 1.42Å | 1.46Å | |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| C04 | S02 | sing | 1.82Å | 1.64Å | |
| C05 | C04 | sing | 1.55Å | 1.61Å | |
| N06 | C05 | sing | 1.49Å | 1.63Å | |
| S02 | N06 | sing | 1.67Å | 1.63Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O03 | 121.6° | 123.1° |
| O01 | S02 | C04 | 110.3° | 113.0° |
| O01 | S02 | N06 | 110.3° | 107.5° |
| O03 | S02 | C04 | 110.3° | 113.2° |
| O03 | S02 | N06 | 110.2° | 107.5° |
| S02 | C04 | C05 | 90.1° | 77.5° |
| C04 | S02 | N06 | 89.6° | 85.4° |
| S02 | C04 | H041 | 114.1° | 115.1° |
| S02 | C04 | H042 | 114.1° | 115.2° |
| C04 | C05 | N06 | 90.2° | 102.9° |
| C05 | C04 | H041 | 114.1° | 115.1° |
| C05 | C04 | H042 | 114.1° | 115.3° |
| C04 | C05 | H051 | 114.0° | 110.9° |
| C04 | C05 | H052 | 114.1° | 110.8° |
| C05 | N06 | S02 | 89.7° | 84.3° |
| N06 | C05 | H051 | 114.1° | 110.8° |
| N06 | C05 | H052 | 114.0° | 110.8° |
| C05 | N06 | H061 | 114.2° | 137.9° |
| S02 | N06 | H061 | 114.2° | 137.9° |
| H041 | C04 | H042 | 109.5° | 113.9° |
| H051 | C05 | H052 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O03 | C04 | 131.3° | 141.9° |
| O01 | S02 | O03 | N06 | 131.3° | 125.6° |
| O01 | S02 | C04 | N06 | 111.5° | 107.1° |
| O01 | S02 | C04 | C05 | 116.3° | 85.6° |
| O01 | S02 | N06 | C05 | 116.3° | 90.7° |
| O01 | S02 | C04 | H041 | 127.1° | 162.3° |
| O01 | S02 | C04 | H042 | 0.3° | 26.7° |
| O01 | S02 | N06 | H061 | 127.3° | 89.3° |
| O03 | S02 | C04 | N06 | 111.5° | 107.1° |
| O03 | S02 | C04 | C05 | 106.7° | 128.6° |
| O03 | S02 | N06 | C05 | 106.8° | 134.8° |
| O03 | S02 | C04 | H041 | 9.9° | 16.5° |
| O03 | S02 | C04 | H042 | 136.7° | 119.2° |
| O03 | S02 | N06 | H061 | 9.7° | 45.2° |
| S02 | C04 | C05 | H041 | 116.6° | 112.1° |
| S02 | C04 | C05 | H042 | 116.6° | 112.1° |
| S02 | C04 | C05 | N06 | 4.8° | 24.9° |
| S02 | C04 | H041 | H042 | 129.2° | 136.2° |
| S02 | C04 | C05 | H051 | 111.9° | 143.4° |
| S02 | C04 | C05 | H052 | 121.4° | 93.6° |
| C04 | S02 | N06 | H061 | 121.2° | 158.0° |
| C04 | C05 | N06 | H051 | 116.6° | 118.6° |
| C04 | C05 | N06 | H052 | 116.6° | 118.5° |
| C05 | C04 | H041 | H042 | 129.2° | 136.4° |
| C04 | C05 | H051 | H052 | 129.1° | 123.2° |
| C04 | C05 | N06 | H061 | 121.3° | 153.2° |
| C05 | N06 | S02 | H061 | 116.5° | 180.0° |
| N06 | C05 | C04 | H041 | 121.4° | 87.2° |
| N06 | C05 | C04 | H042 | 111.8° | 137.0° |
| N06 | C05 | H051 | H052 | 129.1° | 123.2° |
| N06 | S02 | C04 | H041 | 121.4° | 90.6° |
| N06 | S02 | C04 | H042 | 111.8° | 133.7° |
| S02 | N06 | C05 | H051 | 111.8° | 145.4° |
| S02 | N06 | C05 | H052 | 121.4° | 91.6° |
| H041 | C04 | C05 | H051 | 4.7° | 31.4° |
| H041 | C04 | C05 | H052 | 122.0° | 154.4° |
| H042 | C04 | C05 | H051 | 131.5° | 104.4° |
| H042 | C04 | C05 | H052 | 4.8° | 18.6° |
| H051 | C05 | N06 | H061 | 4.7° | 34.6° |
| H052 | C05 | N06 | H061 | 122.1° | 88.4° |
