X1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | S | sing | 1.81Å | 1.68Å | |
| CG | CD | sing | 1.51Å | 1.52Å | |
| CD | OE1 | doub | 1.21Å | 1.22Å | |
| CD | OE2 | sing | 1.34Å | 1.33Å | |
| O1 | S | sing | 1.52Å | 1.61Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| O3 | S | doub | 1.42Å | 1.45Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CG | HG1C | sing | 1.09Å | 1.10Å | |
| CG | HG2C | sing | 1.09Å | 1.10Å | |
| OE2 | HE2 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG | CB | S | 110.5° | 109.5° |
| CB | CG | CD | 112.4° | 109.5° |
| CG | CB | HB1C | 109.1° | 109.4° |
| CG | CB | HB2C | 108.9° | 109.4° |
| CB | CG | HG1C | 108.5° | 109.5° |
| CB | CG | HG2C | 107.8° | 109.5° |
| CB | S | O1 | 108.9° | 104.4° |
| CB | S | O2 | 108.7° | 110.5° |
| CB | S | O3 | 110.0° | 110.5° |
| S | CB | HB1C | 109.1° | 109.5° |
| S | CB | HB2C | 108.9° | 109.5° |
| CG | CD | OE1 | 120.7° | 120.0° |
| CG | CD | OE2 | 120.9° | 120.0° |
| CD | CG | HG1C | 108.5° | 109.4° |
| CD | CG | HG2C | 107.9° | 109.4° |
| OE1 | CD | OE2 | 117.0° | 120.0° |
| CD | OE2 | HE2 | 109.5° | 117.0° |
| O1 | S | O2 | 109.6° | 104.3° |
| O1 | S | O3 | 111.6° | 104.3° |
| S | O1 | H1 | 109.5° | 113.9° |
| O2 | S | O3 | 108.0° | 121.0° |
| HB1C | CB | HB2C | 110.3° | 109.4° |
| HG1C | CG | HG2C | 111.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG | CB | S | HB1C | 120.0° | 120.0° |
| CG | CB | S | HB2C | 119.6° | 120.0° |
| CB | CG | CD | HG1C | 120.0° | 120.0° |
| CB | CG | CD | HG2C | 118.7° | 120.0° |
| CB | CG | CD | OE1 | 14.5° | 0.0° |
| CB | CG | CD | OE2 | 179.6° | 180.0° |
| CG | CB | S | O1 | 58.3° | 180.0° |
| CG | CB | S | O2 | 177.6° | 68.4° |
| CG | CB | S | O3 | 64.3° | 68.4° |
| CG | CB | HB1C | HB2C | 119.6° | 119.9° |
| CB | CG | HG1C | HG2C | 118.8° | 120.0° |
| S | CB | CG | CD | 170.6° | 180.0° |
| CB | S | O1 | O2 | 118.8° | 116.1° |
| CB | S | O1 | O3 | 121.7° | 116.1° |
| CB | S | O2 | O3 | 119.4° | 131.5° |
| S | CB | HB1C | HB2C | 119.6° | 120.0° |
| S | CB | CG | HG1C | 69.4° | 60.0° |
| S | CB | CG | HG2C | 51.8° | 60.0° |
| CB | S | O1 | H1 | 86.6° | 180.0° |
| CG | CD | OE1 | OE2 | 166.5° | 180.0° |
| CD | CG | CB | HB1C | 69.4° | 60.0° |
| CD | CG | CB | HB2C | 51.0° | 60.0° |
| CD | CG | HG1C | HG2C | 118.8° | 120.0° |
| CG | CD | OE2 | HE2 | 166.4° | 180.0° |
| OE1 | CD | CG | HG1C | 105.5° | 120.0° |
| OE1 | CD | CG | HG2C | 133.2° | 120.0° |
| OE1 | CD | OE2 | HE2 | 0.0° | 0.0° |
| OE2 | CD | CG | HG1C | 60.4° | 60.0° |
| OE2 | CD | CG | HG2C | 60.9° | 60.0° |
| O1 | S | O2 | O3 | 121.7° | 116.8° |
| O1 | S | CB | HB1C | 61.7° | 60.0° |
| O1 | S | CB | HB2C | 177.8° | 60.0° |
| O2 | S | CB | HB1C | 57.6° | 171.6° |
| O2 | S | CB | HB2C | 62.8° | 51.6° |
| O2 | S | O1 | H1 | 154.6° | 63.9° |
| O3 | S | CB | HB1C | 175.7° | 51.6° |
| O3 | S | CB | HB2C | 55.2° | 171.6° |
| O3 | S | O1 | H1 | 35.0° | 63.9° |
| HB1C | CB | CG | HG1C | 50.6° | 60.0° |
| HB1C | CB | CG | HG2C | 171.8° | 179.9° |
| HB2C | CB | CG | HG1C | 171.0° | 179.9° |
| HB2C | CB | CG | HG2C | 67.8° | 60.0° |
