UJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.55Å | 1.52Å | |
| C07 | C08 | sing | 1.54Å | 1.53Å | |
| C06 | S05 | sing | 1.83Å | 1.80Å | |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| C08 | C04 | sing | 1.54Å | 1.52Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C02 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | S05 | sing | 1.83Å | 1.82Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| O03 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 110.7° | 106.9° |
| C07 | C06 | S05 | 108.9° | 102.2° |
| C07 | C06 | H2 | 109.6° | 110.9° |
| C07 | C06 | H3 | 109.6° | 111.0° |
| C06 | C07 | H4 | 109.2° | 110.0° |
| C06 | C07 | H5 | 109.2° | 110.0° |
| C07 | C08 | C04 | 110.8° | 108.9° |
| C08 | C07 | H4 | 109.2° | 110.0° |
| C08 | C07 | H5 | 109.1° | 109.9° |
| C07 | C08 | H6 | 109.1° | 109.6° |
| C07 | C08 | H7 | 109.1° | 109.6° |
| C06 | S05 | C04 | 93.5° | 97.5° |
| S05 | C06 | H2 | 109.6° | 110.9° |
| S05 | C06 | H3 | 109.6° | 110.8° |
| O01 | C02 | O03 | 126.2° | 120.0° |
| O01 | C02 | C04 | 119.8° | 120.0° |
| C08 | C04 | C02 | 110.3° | 110.4° |
| C08 | C04 | S05 | 105.3° | 104.7° |
| C08 | C04 | H1 | 110.1° | 110.5° |
| C04 | C08 | H6 | 109.1° | 109.6° |
| C04 | C08 | H7 | 109.1° | 109.7° |
| O03 | C02 | C04 | 114.1° | 120.0° |
| C02 | O03 | H8 | 109.5° | 117.0° |
| C02 | C04 | S05 | 114.4° | 110.4° |
| C02 | C04 | H1 | 109.8° | 110.3° |
| S05 | C04 | H1 | 106.7° | 110.4° |
| H2 | C06 | H3 | 109.5° | 110.8° |
| H4 | C07 | H5 | 109.5° | 110.0° |
| H6 | C08 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H4 | 120.2° | 119.4° |
| C06 | C07 | C08 | H5 | 120.2° | 119.3° |
| C07 | C06 | S05 | H2 | 119.9° | 118.2° |
| C07 | C06 | S05 | H3 | 119.9° | 118.4° |
| C06 | C07 | C08 | C04 | 16.7° | 47.3° |
| C07 | C06 | S05 | C04 | 21.9° | 22.9° |
| C07 | C06 | H2 | H3 | 120.3° | 123.8° |
| C06 | C07 | H4 | H5 | 119.5° | 121.3° |
| C06 | C07 | C08 | H6 | 103.5° | 72.6° |
| C06 | C07 | C08 | H7 | 136.9° | 167.2° |
| C08 | C07 | C06 | S05 | 6.4° | 42.1° |
| C07 | C08 | C04 | H6 | 120.2° | 119.9° |
| C07 | C08 | C04 | H7 | 120.2° | 119.9° |
| C07 | C08 | C04 | C02 | 92.2° | 146.8° |
| C07 | C08 | C04 | S05 | 31.7° | 28.0° |
| C07 | C08 | C04 | H1 | 146.4° | 90.9° |
| C08 | C07 | C06 | H2 | 113.5° | 76.0° |
| C08 | C07 | C06 | H3 | 126.3° | 160.4° |
| C08 | C07 | H4 | H5 | 119.4° | 121.2° |
| C07 | C08 | H6 | H7 | 119.4° | 120.2° |
| C06 | S05 | C04 | C08 | 30.7° | 2.3° |
| C06 | S05 | C04 | C02 | 90.5° | 121.1° |
| C06 | S05 | C04 | H1 | 147.7° | 116.6° |
| S05 | C06 | H2 | H3 | 120.3° | 123.5° |
| S05 | C06 | C07 | H4 | 113.8° | 77.2° |
| S05 | C06 | C07 | H5 | 126.6° | 161.4° |
| O01 | C02 | C04 | C08 | 98.6° | 32.0° |
| O01 | C02 | O03 | C04 | 180.0° | 179.7° |
| O01 | C02 | C04 | S05 | 19.8° | 83.3° |
| O01 | C02 | C04 | H1 | 139.8° | 154.4° |
| O01 | C02 | O03 | H8 | 0.0° | 0.3° |
| C08 | C04 | C02 | O03 | 81.4° | 148.3° |
| C08 | C04 | C02 | S05 | 118.4° | 115.3° |
| C08 | C04 | C02 | H1 | 121.6° | 122.4° |
| C08 | C04 | S05 | H1 | 117.0° | 118.9° |
| C04 | C08 | C07 | H4 | 136.9° | 72.1° |
| C04 | C08 | C07 | H5 | 103.4° | 166.6° |
| C04 | C08 | H6 | H7 | 119.4° | 120.3° |
| O03 | C02 | C04 | S05 | 160.2° | 96.4° |
| O03 | C02 | C04 | H1 | 40.2° | 25.9° |
| C02 | C04 | S05 | H1 | 121.7° | 122.3° |
| C02 | C04 | C08 | H6 | 147.6° | 26.9° |
| C02 | C04 | C08 | H7 | 28.0° | 93.3° |
| C04 | C02 | O03 | H8 | 179.9° | 180.0° |
| C04 | S05 | C06 | H2 | 98.0° | 95.3° |
| C04 | S05 | C06 | H3 | 141.8° | 141.3° |
| S05 | C04 | C08 | H6 | 88.5° | 92.0° |
| S05 | C04 | C08 | H7 | 151.9° | 147.9° |
| H1 | C04 | C08 | H6 | 26.2° | 149.2° |
| H1 | C04 | C08 | H7 | 93.4° | 29.0° |
| H2 | C06 | C07 | H4 | 126.3° | 164.6° |
| H2 | C06 | C07 | H5 | 6.6° | 43.3° |
| H3 | C06 | C07 | H4 | 6.1° | 41.0° |
| H3 | C06 | C07 | H5 | 113.5° | 80.4° |
| H4 | C07 | C08 | H6 | 16.7° | 168.0° |
| H4 | C07 | C08 | H7 | 102.9° | 47.8° |
| H5 | C07 | C08 | H6 | 136.4° | 46.7° |
| H5 | C07 | C08 | H7 | 16.8° | 73.5° |
