9UX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| MO1 | O1 | doub | 1.74Å | 1.57Å | |
| MO1 | S1 | sing | 2.41Å | 2.29Å | |
| MO1 | S2 | sing | 2.41Å | 2.34Å | |
| MO2 | O2 | doub | 1.74Å | 1.47Å | |
| MO2 | S1 | sing | 2.41Å | 2.32Å | |
| MO2 | S2 | sing | 2.41Å | 2.33Å | |
| MO2 | H3 | sing | 1.75Å | 46.32Å | |
| MO2 | H4 | sing | 1.75Å | 46.32Å | |
| MO1 | H1 | sing | 1.75Å | 46.96Å | |
| MO1 | H2 | sing | 1.75Å | 46.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | MO1 | S1 | 112.3° | 90.8° |
| O1 | MO1 | S2 | 107.3° | 119.9° |
| O1 | MO1 | H1 | 56.9° | 91.4° |
| O1 | MO1 | H2 | 56.9° | 120.0° |
| S1 | MO1 | S2 | 98.5° | 84.7° |
| MO1 | S1 | MO2 | 78.1° | 88.5° |
| S1 | MO1 | H1 | 122.6° | 175.5° |
| S1 | MO1 | H2 | 122.6° | 90.8° |
| MO1 | S2 | MO2 | 77.0° | 88.5° |
| S2 | MO1 | H1 | 51.0° | 90.8° |
| S2 | MO1 | H2 | 51.0° | 120.0° |
| O2 | MO2 | S1 | 104.9° | 90.8° |
| O2 | MO2 | S2 | 111.8° | 119.9° |
| O2 | MO2 | H3 | 56.0° | 91.4° |
| O2 | MO2 | H4 | 56.0° | 120.0° |
| S1 | MO2 | S2 | 97.9° | 84.7° |
| S1 | MO2 | H3 | 145.0° | 175.5° |
| S1 | MO2 | H4 | 145.0° | 90.8° |
| S2 | MO2 | H3 | 68.8° | 90.8° |
| S2 | MO2 | H4 | 68.8° | 120.0° |
| H3 | MO2 | H4 | NaN° | 91.5° |
| H1 | MO1 | H2 | 0.0° | 91.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | MO1 | S1 | S2 | 112.7° | 120.0° |
| O1 | MO1 | S1 | H1 | 63.9° | 119.9° |
| O1 | MO1 | S1 | H2 | 63.9° | 120.0° |
| O1 | MO1 | S2 | H1 | 8.8° | 92.1° |
| O1 | MO1 | S2 | H2 | 8.8° | 175.7° |
| O1 | MO1 | S1 | MO2 | 90.7° | 147.3° |
| O1 | MO1 | S2 | MO2 | 94.7° | 115.2° |
| O1 | MO1 | H1 | H2 | 90.0° | 120.0° |
| S1 | MO1 | S2 | H1 | 125.4° | 180.0° |
| S1 | MO1 | S2 | H2 | 125.4° | 87.8° |
| MO1 | S1 | MO2 | O2 | 93.1° | 147.3° |
| S1 | MO1 | S2 | MO2 | 22.0° | 27.3° |
| MO1 | S1 | MO2 | H3 | 42.0° | 27.4° |
| MO1 | S1 | MO2 | H4 | 42.0° | 92.7° |
| S1 | MO1 | H1 | H2 | 90.0° | 120.1° |
| MO1 | S2 | MO2 | O2 | 87.8° | 115.2° |
| MO1 | S2 | MO2 | H3 | 124.7° | 152.7° |
| MO1 | S2 | MO2 | H4 | 124.7° | 60.5° |
| S2 | MO1 | H1 | H2 | 90.0° | 120.0° |
| O2 | MO2 | S1 | S2 | 115.1° | 120.0° |
| O2 | MO2 | S1 | H3 | 51.0° | 119.9° |
| O2 | MO2 | S1 | H4 | 51.0° | 120.0° |
| O2 | MO2 | S2 | H3 | 36.8° | 92.1° |
| O2 | MO2 | S2 | H4 | 36.8° | 175.7° |
| O2 | MO2 | H3 | H4 | 90.0° | 120.0° |
| S1 | MO2 | S2 | H3 | 146.4° | 180.0° |
| S1 | MO2 | S2 | H4 | 146.4° | 87.8° |
| S1 | MO2 | H3 | H4 | 90.0° | 120.1° |
| MO2 | S1 | MO1 | H1 | 26.7° | 27.4° |
| MO2 | S1 | MO1 | H2 | 26.7° | 92.7° |
| S2 | MO2 | H3 | H4 | 90.0° | 120.0° |
| MO2 | S2 | MO1 | H1 | 103.5° | 152.7° |
| MO2 | S2 | MO1 | H2 | 103.5° | 60.5° |
