JYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C03 | doub | 1.21Å | 1.25Å | |
| O04 | C03 | sing | 1.34Å | 1.25Å | |
| C03 | C02 | sing | 1.51Å | 1.50Å | |
| C02 | S06 | sing | 1.81Å | 1.80Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | O08 | doub | 1.21Å | 1.26Å | |
| C07 | O09 | sing | 1.34Å | 1.26Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| O04 | H4 | sing | 0.97Å | 0.95Å | |
| O09 | H5 | sing | 0.97Å | 0.95Å | |
| S06 | H6 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C03 | O04 | 121.7° | 120.0° |
| O05 | C03 | C02 | 118.7° | 120.0° |
| O04 | C03 | C02 | 119.6° | 120.0° |
| C03 | O04 | H4 | 109.5° | 117.0° |
| C03 | C02 | S06 | 105.0° | 109.5° |
| C03 | C02 | C01 | 110.1° | 109.4° |
| C03 | C02 | H3 | 112.0° | 109.4° |
| S06 | C02 | C01 | 109.3° | 109.5° |
| S06 | C02 | H3 | 108.2° | 109.5° |
| C02 | S06 | H6 | 102.0° | 103.0° |
| C02 | C01 | C07 | 111.0° | 109.5° |
| C02 | C01 | H1 | 109.1° | 109.5° |
| C02 | C01 | H2 | 109.1° | 109.5° |
| C01 | C02 | H3 | 112.0° | 109.5° |
| C01 | C07 | O08 | 119.1° | 120.0° |
| C01 | C07 | O09 | 119.2° | 120.0° |
| C07 | C01 | H1 | 109.1° | 109.5° |
| C07 | C01 | H2 | 109.1° | 109.5° |
| O08 | C07 | O09 | 121.8° | 120.0° |
| C07 | O09 | H5 | 109.5° | 117.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C03 | O04 | C02 | 179.8° | 180.0° |
| O05 | C03 | C02 | S06 | 18.7° | 85.0° |
| O05 | C03 | C02 | C01 | 98.8° | 35.0° |
| O05 | C03 | C02 | H3 | 136.0° | 155.0° |
| O05 | C03 | O04 | H4 | 0.0° | 0.0° |
| O04 | C03 | C02 | S06 | 161.1° | 95.0° |
| O04 | C03 | C02 | C01 | 81.4° | 145.0° |
| O04 | C03 | C02 | H3 | 43.8° | 25.0° |
| C03 | C02 | S06 | C01 | 118.0° | 120.0° |
| C03 | C02 | S06 | H3 | 119.8° | 120.0° |
| C03 | C02 | C01 | H3 | 125.2° | 119.9° |
| C03 | C02 | C01 | C07 | 158.6° | 175.0° |
| C03 | C02 | C01 | H1 | 81.2° | 65.0° |
| C03 | C02 | C01 | H2 | 38.4° | 55.0° |
| C02 | C03 | O04 | H4 | 179.7° | 180.0° |
| C03 | C02 | S06 | H6 | 8.7° | 60.0° |
| S06 | C02 | C01 | H3 | 119.9° | 120.0° |
| S06 | C02 | C01 | C07 | 86.6° | 65.0° |
| S06 | C02 | C01 | H1 | 33.7° | 55.0° |
| S06 | C02 | C01 | H2 | 153.2° | 175.0° |
| C02 | C01 | C07 | H1 | 120.3° | 120.0° |
| C02 | C01 | C07 | H2 | 120.2° | 120.0° |
| C02 | C01 | C07 | O08 | 17.5° | 0.0° |
| C02 | C01 | C07 | O09 | 162.5° | 179.9° |
| C02 | C01 | H1 | H2 | 119.3° | 120.0° |
| C01 | C02 | S06 | H6 | 109.3° | 60.0° |
| C01 | C07 | O08 | O09 | 180.0° | 179.9° |
| C07 | C01 | H1 | H2 | 119.3° | 120.0° |
| C07 | C01 | C02 | H3 | 33.4° | 55.0° |
| C01 | C07 | O09 | H5 | 180.0° | 180.0° |
| O08 | C07 | C01 | H1 | 137.8° | 120.0° |
| O08 | C07 | C01 | H2 | 102.7° | 120.0° |
| O08 | C07 | O09 | H5 | 0.0° | 0.1° |
| O09 | C07 | C01 | H1 | 42.2° | 59.9° |
| O09 | C07 | C01 | H2 | 77.3° | 60.0° |
| H1 | C01 | C02 | H3 | 153.6° | 175.1° |
| H2 | C01 | C02 | H3 | 86.8° | 65.0° |
| H3 | C02 | S06 | H6 | 128.5° | 180.0° |
