3SS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C4 | doub | 1.21Å | 1.25Å | |
| S1 | S7 | sing | 2.05Å | 2.04Å | |
| C4 | C1 | sing | 1.51Å | 1.52Å | |
| C4 | O6 | sing | 1.34Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | S7 | sing | 1.81Å | 1.77Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O6 | H5 | sing | 0.97Å | 0.95Å | |
| S1 | H6 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C4 | C1 | 120.7° | 120.0° |
| O5 | C4 | O6 | 121.7° | 120.0° |
| S1 | S7 | C2 | 105.6° | 103.0° |
| S7 | S1 | H6 | 102.0° | 103.0° |
| C1 | C4 | O6 | 117.6° | 120.0° |
| C4 | C1 | C2 | 109.7° | 109.5° |
| C4 | C1 | H1 | 109.4° | 109.5° |
| C4 | C1 | H2 | 109.4° | 109.4° |
| C4 | O6 | H5 | 109.5° | 117.0° |
| C1 | C2 | S7 | 113.9° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C1 | C2 | H3 | 108.4° | 109.4° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| S7 | C2 | H3 | 108.4° | 109.5° |
| S7 | C2 | H4 | 108.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C4 | C1 | O6 | 179.8° | 180.0° |
| O5 | C4 | C1 | C2 | 94.9° | 0.0° |
| O5 | C4 | C1 | H1 | 145.1° | 120.1° |
| O5 | C4 | C1 | H2 | 25.1° | 120.0° |
| O5 | C4 | O6 | H5 | 0.0° | 0.0° |
| S1 | S7 | C2 | C1 | 52.3° | 70.0° |
| S1 | S7 | C2 | H3 | 68.3° | 49.9° |
| S1 | S7 | C2 | H4 | 173.0° | 169.9° |
| C4 | C1 | C2 | H1 | 120.0° | 120.1° |
| C4 | C1 | C2 | H2 | 120.0° | 120.0° |
| C4 | C1 | C2 | S7 | 158.1° | 180.0° |
| C4 | C1 | H1 | H2 | 119.9° | 120.0° |
| C4 | C1 | C2 | H3 | 37.4° | 60.0° |
| C4 | C1 | C2 | H4 | 81.3° | 59.9° |
| C1 | C4 | O6 | H5 | 179.8° | 180.0° |
| O6 | C4 | C1 | C2 | 84.9° | 180.0° |
| O6 | C4 | C1 | H1 | 35.1° | 60.0° |
| O6 | C4 | C1 | H2 | 155.1° | 60.0° |
| C1 | C2 | S7 | H3 | 120.6° | 120.0° |
| C1 | C2 | S7 | H4 | 120.6° | 120.0° |
| C2 | C1 | H1 | H2 | 119.9° | 120.0° |
| C1 | C2 | H3 | H4 | 118.0° | 120.0° |
| S7 | C2 | C1 | H1 | 81.9° | 59.9° |
| S7 | C2 | C1 | H2 | 38.0° | 60.0° |
| S7 | C2 | H3 | H4 | 118.0° | 120.0° |
| C2 | S7 | S1 | H6 | 180.0° | 180.0° |
| H1 | C1 | C2 | H3 | 157.5° | 60.1° |
| H1 | C1 | C2 | H4 | 38.8° | 180.0° |
| H2 | C1 | C2 | H3 | 82.6° | 180.0° |
| H2 | C1 | C2 | H4 | 158.7° | 60.0° |
