UKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | S04 | doub | 1.42Å | 1.77Å | |
| O05 | S04 | doub | 1.42Å | 1.64Å | |
| S04 | C01 | sing | 1.81Å | 1.78Å | |
| S04 | O06 | sing | 1.52Å | 1.63Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | O09 | sing | 1.43Å | 1.42Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | C08 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| O09 | H9 | sing | 0.97Å | 0.95Å | |
| O06 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | S04 | O05 | 113.1° | 121.0° |
| O07 | S04 | C01 | 112.7° | 110.5° |
| O07 | S04 | O06 | 119.4° | 104.3° |
| O05 | S04 | C01 | 105.3° | 110.5° |
| O05 | S04 | O06 | 92.1° | 104.3° |
| C01 | S04 | O06 | 111.6° | 104.5° |
| S04 | C01 | C02 | 99.3° | 109.5° |
| S04 | C01 | O09 | 103.8° | 109.4° |
| S04 | C01 | H1 | 109.1° | 109.5° |
| S04 | O06 | H10 | 109.5° | 114.1° |
| C02 | C01 | O09 | 116.3° | 109.5° |
| C01 | C02 | C03 | 115.8° | 109.5° |
| C02 | C01 | H1 | 112.4° | 109.5° |
| C01 | C02 | H2 | 107.9° | 109.5° |
| C01 | C02 | H3 | 107.9° | 109.4° |
| O09 | C01 | H1 | 114.2° | 109.4° |
| C01 | O09 | H9 | 109.5° | 114.0° |
| C02 | C03 | C08 | 110.5° | 109.5° |
| C03 | C02 | H2 | 107.9° | 109.5° |
| C03 | C02 | H3 | 107.9° | 109.5° |
| C02 | C03 | H4 | 109.2° | 109.5° |
| C02 | C03 | H5 | 109.2° | 109.5° |
| C08 | C03 | H4 | 109.2° | 109.4° |
| C08 | C03 | H5 | 109.2° | 109.5° |
| C03 | C08 | H6 | 109.5° | 109.5° |
| C03 | C08 | H7 | 109.5° | 109.5° |
| C03 | C08 | H8 | 109.5° | 109.5° |
| H2 | C02 | H3 | 109.4° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H6 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | S04 | O05 | C01 | 123.5° | 131.5° |
| O07 | S04 | O05 | O06 | 123.4° | 116.8° |
| O07 | S04 | C01 | O06 | 137.6° | 111.7° |
| O07 | S04 | C01 | C02 | 66.2° | 68.4° |
| O07 | S04 | C01 | O09 | 173.6° | 171.7° |
| O07 | S04 | C01 | H1 | 51.5° | 51.7° |
| O07 | S04 | O06 | H10 | 118.1° | 63.9° |
| O05 | S04 | C01 | O06 | 98.6° | 111.6° |
| O05 | S04 | C01 | C02 | 170.0° | 68.3° |
| O05 | S04 | C01 | O09 | 49.9° | 51.6° |
| O05 | S04 | C01 | H1 | 72.2° | 171.6° |
| O05 | S04 | O06 | H10 | 0.0° | 64.0° |
| S04 | C01 | C02 | O09 | 110.5° | 120.0° |
| S04 | C01 | C02 | H1 | 115.2° | 120.1° |
| S04 | C01 | O09 | H1 | 118.7° | 120.0° |
| S04 | C01 | C02 | C03 | 171.5° | 175.0° |
| S04 | C01 | C02 | H2 | 50.6° | 65.0° |
| S04 | C01 | C02 | H3 | 67.5° | 55.0° |
| S04 | C01 | O09 | H9 | 26.8° | 60.0° |
| C01 | S04 | O06 | H10 | 107.4° | 180.0° |
| O06 | S04 | C01 | C02 | 71.4° | 180.0° |
| O06 | S04 | C01 | O09 | 48.8° | 60.0° |
| O06 | S04 | C01 | H1 | 170.9° | 60.0° |
| C02 | C01 | O09 | H1 | 133.5° | 120.0° |
| C01 | C02 | C03 | H2 | 120.9° | 120.0° |
| C01 | C02 | C03 | H3 | 120.9° | 119.9° |
| C01 | C02 | C03 | C08 | 172.1° | 180.0° |
| C01 | C02 | H2 | H3 | 117.1° | 120.0° |
| C01 | C02 | C03 | H4 | 51.9° | 60.0° |
| C01 | C02 | C03 | H5 | 67.8° | 60.0° |
| C02 | C01 | O09 | H9 | 134.7° | 60.0° |
| O09 | C01 | C02 | C03 | 61.0° | 65.0° |
| O09 | C01 | C02 | H2 | 59.9° | 55.0° |
| O09 | C01 | C02 | H3 | 178.0° | 175.0° |
| C02 | C03 | C08 | H4 | 120.2° | 120.0° |
| C02 | C03 | C08 | H5 | 120.1° | 120.0° |
| C03 | C02 | C01 | H1 | 73.2° | 55.0° |
| C03 | C02 | H2 | H3 | 117.1° | 120.1° |
| C02 | C03 | H4 | H5 | 119.5° | 120.0° |
| C02 | C03 | C08 | H6 | 180.0° | 60.0° |
| C02 | C03 | C08 | H7 | 60.0° | 59.9° |
| C02 | C03 | C08 | H8 | 60.0° | 180.0° |
| C08 | C03 | C02 | H2 | 67.0° | 60.0° |
| C08 | C03 | C02 | H3 | 51.1° | 60.0° |
| C08 | C03 | H4 | H5 | 119.5° | 120.0° |
| C03 | C08 | H6 | H7 | 120.0° | 120.0° |
| C03 | C08 | H6 | H8 | 120.0° | 120.0° |
| C03 | C08 | H7 | H8 | 120.0° | 120.0° |
| H1 | C01 | C02 | H2 | 165.9° | 175.0° |
| H1 | C01 | C02 | H3 | 47.7° | 65.0° |
| H1 | C01 | O09 | H9 | 91.9° | 180.0° |
| H2 | C02 | C03 | H4 | 172.9° | 180.0° |
| H2 | C02 | C03 | H5 | 53.2° | 60.0° |
| H3 | C02 | C03 | H4 | 69.0° | 59.9° |
| H3 | C02 | C03 | H5 | 171.3° | 180.0° |
| H4 | C03 | C08 | H6 | 59.8° | 180.0° |
| H4 | C03 | C08 | H7 | 179.8° | 60.0° |
| H4 | C03 | C08 | H8 | 60.2° | 60.0° |
| H5 | C03 | C08 | H6 | 59.9° | 60.1° |
| H5 | C03 | C08 | H7 | 60.2° | 180.0° |
| H5 | C03 | C08 | H8 | 179.9° | 59.9° |
| H6 | C08 | H7 | H8 | 119.9° | 120.0° |
