MAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1 | doub | 1.42Å | 1.52Å | |
| S | O2 | doub | 1.42Å | 1.37Å | |
| S | N | sing | 1.66Å | 1.72Å | |
| N | C1 | sing | 1.46Å | 1.50Å | |
| N | C2 | sing | 1.46Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| O3 | S | sing | 1.52Å | 1.68Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 108.4° | 123.2° |
| O1 | S | N | 102.9° | 106.4° |
| O1 | S | O3 | 115.9° | 106.4° |
| O2 | S | N | 113.7° | 106.4° |
| O2 | S | O3 | 105.4° | 106.4° |
| S | N | C1 | 107.1° | 120.0° |
| S | N | C2 | 107.8° | 120.0° |
| N | S | O3 | 110.8° | 107.2° |
| C1 | N | C2 | 105.5° | 120.0° |
| N | C1 | H11 | 109.5° | 109.5° |
| N | C1 | H12 | 109.5° | 109.4° |
| N | C1 | H13 | 109.5° | 109.5° |
| N | C2 | H21 | 109.5° | 109.5° |
| N | C2 | H22 | 109.5° | 109.4° |
| N | C2 | H23 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.6° |
| H22 | C2 | H23 | 109.5° | 109.4° |
| S | O3 | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | N | 113.8° | 123.0° |
| O1 | S | O2 | O3 | 124.7° | 122.9° |
| O1 | S | N | O3 | 124.4° | 113.5° |
| O1 | S | N | C1 | 25.4° | 156.5° |
| O1 | S | N | C2 | 87.7° | 23.5° |
| O1 | S | O3 | H3 | 119.9° | 66.5° |
| O2 | S | N | O3 | 118.5° | 113.5° |
| O2 | S | N | C1 | 142.5° | 23.5° |
| O2 | S | N | C2 | 29.3° | 156.5° |
| O2 | S | O3 | H3 | 0.0° | 66.5° |
| S | N | C1 | C2 | 114.7° | 179.9° |
| S | N | C1 | H11 | 180.0° | 90.0° |
| S | N | C1 | H12 | 60.0° | 150.0° |
| S | N | C1 | H13 | 60.0° | 30.1° |
| S | N | C2 | H21 | 180.0° | 0.1° |
| S | N | C2 | H22 | 60.0° | 120.1° |
| S | N | C2 | H23 | 60.0° | 120.0° |
| N | S | O3 | H3 | 123.4° | 180.0° |
| N | C1 | H11 | H12 | 120.0° | 119.9° |
| N | C1 | H11 | H13 | 120.0° | 120.1° |
| N | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N | C2 | H21 | 65.8° | 180.0° |
| C1 | N | C2 | H22 | 54.2° | 60.0° |
| C1 | N | C2 | H23 | 174.2° | 59.9° |
| C1 | N | S | O3 | 99.0° | 90.0° |
| C2 | N | C1 | H11 | 65.3° | 89.9° |
| C2 | N | C1 | H12 | 174.7° | 30.0° |
| C2 | N | C1 | H13 | 54.7° | 150.0° |
| N | C2 | H21 | H22 | 120.0° | 120.0° |
| N | C2 | H21 | H23 | 120.0° | 120.0° |
| N | C2 | H22 | H23 | 120.0° | 119.9° |
| C2 | N | S | O3 | 147.9° | 90.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.1° |
| H21 | C2 | H22 | H23 | 120.0° | 120.1° |
