LLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C3 | sing | 1.43Å | 0.00Å | |
| C3 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C1 | sing | 1.53Å | 0.00Å | |
| C2 | O4 | sing | 1.43Å | 0.00Å | |
| C1 | S1 | sing | 1.81Å | 0.00Å | |
| S1 | O3 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| S1 | O1 | sing | 1.52Å | 0.00Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| O4 | H6 | sing | 0.97Å | 0.00Å | |
| O5 | H7 | sing | 0.97Å | 0.00Å | |
| O1 | H8 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C3 | C2 | 90.0° | 109.5° |
| O5 | C3 | H4 | 90.0° | 109.5° |
| O5 | C3 | H5 | 90.0° | 109.5° |
| C3 | O5 | H7 | 90.0° | 114.0° |
| C3 | C2 | C1 | 90.0° | 109.5° |
| C3 | C2 | O4 | 90.0° | 109.5° |
| C3 | C2 | H3 | 90.0° | 109.4° |
| C2 | C3 | H4 | 90.0° | 109.4° |
| C2 | C3 | H5 | 90.0° | 109.5° |
| C1 | C2 | O4 | 90.0° | 109.5° |
| C2 | C1 | S1 | 90.0° | 109.5° |
| C2 | C1 | H1 | 90.0° | 109.5° |
| C2 | C1 | H2 | 90.0° | 109.4° |
| C1 | C2 | H3 | 90.0° | 109.5° |
| O4 | C2 | H3 | 90.0° | 109.5° |
| C2 | O4 | H6 | 90.0° | 114.0° |
| C1 | S1 | O3 | 90.0° | 110.6° |
| C1 | S1 | O2 | 90.0° | 110.5° |
| C1 | S1 | O1 | 90.0° | 104.4° |
| S1 | C1 | H1 | 90.0° | 109.5° |
| S1 | C1 | H2 | 90.0° | 109.5° |
| O3 | S1 | O2 | 90.0° | 121.1° |
| O3 | S1 | O1 | 90.0° | 104.3° |
| O2 | S1 | O1 | 90.0° | 104.3° |
| S1 | O1 | H8 | 90.0° | 114.0° |
| H1 | C1 | H2 | 90.0° | 109.5° |
| H4 | C3 | H5 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C3 | C2 | H4 | 90.0° | 120.0° |
| O5 | C3 | C2 | H5 | 90.0° | 120.0° |
| O5 | C3 | C2 | C1 | 90.0° | 175.0° |
| O5 | C3 | C2 | O4 | 90.0° | 65.0° |
| O5 | C3 | C2 | H3 | 90.0° | 55.0° |
| O5 | C3 | H4 | H5 | 90.0° | 120.0° |
| C3 | C2 | C1 | O4 | 90.0° | 120.0° |
| C3 | C2 | C1 | H3 | 90.0° | 120.0° |
| C3 | C2 | O4 | H3 | 90.0° | 120.0° |
| C3 | C2 | C1 | S1 | 90.0° | 175.0° |
| C3 | C2 | C1 | H1 | 90.0° | 55.0° |
| C3 | C2 | C1 | H2 | 90.0° | 65.1° |
| C2 | C3 | H4 | H5 | 90.0° | 120.0° |
| C3 | C2 | O4 | H6 | 90.0° | 60.1° |
| C2 | C3 | O5 | H7 | 90.0° | 180.0° |
| C1 | C2 | O4 | H3 | 90.0° | 120.0° |
| C2 | C1 | S1 | H1 | 90.0° | 120.0° |
| C2 | C1 | S1 | H2 | 90.0° | 120.0° |
| C2 | C1 | S1 | O3 | 90.0° | 68.4° |
| C2 | C1 | S1 | O2 | 90.0° | 68.4° |
| C2 | C1 | S1 | O1 | 90.0° | 180.0° |
| C2 | C1 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | C3 | H4 | 90.0° | 65.0° |
| C1 | C2 | C3 | H5 | 90.0° | 55.0° |
| C1 | C2 | O4 | H6 | 90.0° | 60.0° |
| O4 | C2 | C1 | S1 | 90.0° | 65.0° |
| O4 | C2 | C1 | H1 | 90.0° | 175.0° |
| O4 | C2 | C1 | H2 | 90.0° | 55.0° |
| O4 | C2 | C3 | H4 | 90.0° | 55.1° |
| O4 | C2 | C3 | H5 | 90.0° | 175.0° |
| C1 | S1 | O3 | O2 | 90.0° | 131.6° |
| C1 | S1 | O3 | O1 | 90.0° | 111.7° |
| C1 | S1 | O2 | O1 | 90.0° | 111.7° |
| S1 | C1 | H1 | H2 | 90.0° | 120.0° |
| S1 | C1 | C2 | H3 | 90.0° | 55.0° |
| C1 | S1 | O1 | H8 | 90.0° | 180.0° |
| O3 | S1 | O2 | O1 | 90.0° | 116.7° |
| O3 | S1 | C1 | H1 | 90.0° | 171.6° |
| O3 | S1 | C1 | H2 | 90.0° | 51.6° |
| O3 | S1 | O1 | H8 | 90.0° | 63.9° |
| O2 | S1 | C1 | H1 | 90.0° | 51.6° |
| O2 | S1 | C1 | H2 | 90.0° | 171.6° |
| O2 | S1 | O1 | H8 | 90.0° | 64.0° |
| O1 | S1 | C1 | H1 | 90.0° | 60.0° |
| O1 | S1 | C1 | H2 | 90.0° | 60.0° |
| H1 | C1 | C2 | H3 | 90.0° | 65.0° |
| H2 | C1 | C2 | H3 | 90.0° | 175.0° |
| H3 | C2 | C3 | H4 | 90.0° | 175.0° |
| H3 | C2 | C3 | H5 | 90.0° | 65.0° |
| H3 | C2 | O4 | H6 | 90.0° | 180.0° |
| H4 | C3 | O5 | H7 | 90.0° | 60.0° |
| H5 | C3 | O5 | H7 | 90.0° | 60.0° |






