I1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S5 | C1 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| S6 | C3 | sing | 1.81Å | 1.81Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | O4 | doub | 1.21Å | 1.19Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| S5 | H5 | sing | 1.35Å | 1.30Å | |
| S6 | H6 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S5 | C1 | C2 | 106.9° | 109.5° |
| S5 | C1 | H1 | 110.1° | 109.5° |
| S5 | C1 | H2 | 110.1° | 109.5° |
| C1 | S5 | H5 | 102.0° | 103.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | O4 | 120.7° | 120.0° |
| C2 | C1 | H1 | 110.1° | 109.5° |
| C2 | C1 | H2 | 110.1° | 109.5° |
| S6 | C3 | C2 | 109.2° | 109.5° |
| S6 | C3 | H3 | 109.6° | 109.5° |
| S6 | C3 | H4 | 109.5° | 109.5° |
| C3 | S6 | H6 | 102.0° | 103.0° |
| C3 | C2 | O4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S5 | C1 | C2 | H1 | 119.6° | 120.0° |
| S5 | C1 | C2 | H2 | 119.6° | 120.0° |
| S5 | C1 | C2 | C3 | 76.6° | 180.0° |
| S5 | C1 | C2 | O4 | 102.8° | 0.0° |
| S5 | C1 | H1 | H2 | 121.2° | 120.0° |
| C1 | C2 | C3 | S6 | 141.3° | 180.0° |
| C1 | C2 | C3 | O4 | 179.4° | 180.0° |
| C2 | C1 | H1 | H2 | 121.2° | 120.0° |
| C1 | C2 | C3 | H3 | 21.4° | 60.0° |
| C1 | C2 | C3 | H4 | 98.7° | 60.0° |
| C2 | C1 | S5 | H5 | 180.0° | 180.0° |
| S6 | C3 | C2 | H3 | 120.0° | 120.0° |
| S6 | C3 | C2 | H4 | 120.0° | 120.0° |
| S6 | C3 | C2 | O4 | 38.1° | 0.0° |
| S6 | C3 | H3 | H4 | 120.1° | 120.0° |
| C3 | C2 | C1 | H1 | 163.8° | 60.0° |
| C3 | C2 | C1 | H2 | 43.0° | 60.0° |
| C2 | C3 | H3 | H4 | 120.1° | 120.0° |
| C2 | C3 | S6 | H6 | 15.6° | 180.0° |
| O4 | C2 | C1 | H1 | 16.8° | 120.0° |
| O4 | C2 | C1 | H2 | 137.6° | 120.0° |
| O4 | C2 | C3 | H3 | 158.1° | 120.0° |
| O4 | C2 | C3 | H4 | 81.8° | 120.0° |
| H1 | C1 | S5 | H5 | 60.4° | 60.0° |
| H2 | C1 | S5 | H5 | 60.4° | 60.0° |
| H3 | C3 | S6 | H6 | 135.5° | 60.0° |
| H4 | C3 | S6 | H6 | 104.4° | 60.0° |
