KMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.34Å | 1.16Å | |
| C1 | O2 | doub | 1.21Å | 1.30Å | |
| C1 | C2 | sing | 1.49Å | 1.48Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O5 | doub | 1.21Å | 1.26Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | S1 | sing | 1.81Å | 1.76Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| S1 | C5 | sing | 1.81Å | 1.81Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 127.4° | 120.0° |
| O1 | C1 | C2 | 118.4° | 120.1° |
| C1 | O1 | HO1 | 127.4° | 120.0° |
| O2 | C1 | C2 | 114.1° | 120.0° |
| C1 | C2 | O5 | 117.4° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| O5 | C2 | C3 | 122.8° | 120.0° |
| C2 | C3 | C4 | 108.3° | 109.5° |
| C2 | C3 | H31 | 112.7° | 109.5° |
| C2 | C3 | H32 | 112.7° | 109.5° |
| C4 | C3 | H31 | 112.6° | 109.4° |
| C4 | C3 | H32 | 112.6° | 109.4° |
| C3 | C4 | S1 | 113.6° | 109.5° |
| C3 | C4 | H41 | 110.7° | 109.5° |
| C3 | C4 | H42 | 110.8° | 109.5° |
| H31 | C3 | H32 | 97.8° | 109.5° |
| S1 | C4 | H41 | 110.7° | 109.5° |
| S1 | C4 | H42 | 110.7° | 109.5° |
| C4 | S1 | C5 | 104.1° | 100.1° |
| H41 | C4 | H42 | 99.6° | 109.4° |
| S1 | C5 | H51 | 104.1° | 109.5° |
| S1 | C5 | H52 | 114.3° | 109.4° |
| S1 | C5 | H53 | 114.3° | 109.4° |
| H51 | C5 | H52 | 114.2° | 109.5° |
| H51 | C5 | H53 | 114.2° | 109.5° |
| H52 | C5 | H53 | 96.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.4° | 180.0° |
| O1 | C1 | C2 | O5 | 64.2° | 0.0° |
| O1 | C1 | C2 | C3 | 115.5° | 180.0° |
| O2 | C1 | O1 | HO1 | 179.9° | 0.0° |
| O2 | C1 | C2 | O5 | 116.3° | 180.0° |
| O2 | C1 | C2 | C3 | 64.0° | 0.0° |
| C2 | C1 | O1 | HO1 | 0.5° | 180.0° |
| C1 | C2 | O5 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 67.5° | 180.0° |
| C1 | C2 | C3 | H31 | 167.2° | 60.0° |
| C1 | C2 | C3 | H32 | 57.8° | 60.0° |
| O5 | C2 | C3 | C4 | 112.2° | 0.0° |
| O5 | C2 | C3 | H31 | 13.1° | 120.0° |
| O5 | C2 | C3 | H32 | 122.5° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 118.6° | 120.0° |
| C2 | C3 | C4 | S1 | 179.4° | 180.0° |
| C2 | C3 | C4 | H41 | 54.2° | 60.0° |
| C2 | C3 | C4 | H42 | 55.3° | 60.0° |
| C4 | C3 | H31 | H32 | 118.5° | 120.0° |
| C3 | C4 | S1 | H41 | 125.3° | 120.0° |
| C3 | C4 | S1 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 116.6° | 120.0° |
| C3 | C4 | S1 | C5 | 63.1° | 180.0° |
| H31 | C3 | C4 | S1 | 55.3° | 60.0° |
| H31 | C3 | C4 | H41 | 179.5° | 180.0° |
| H31 | C3 | C4 | H42 | 70.0° | 60.0° |
| H32 | C3 | C4 | S1 | 54.1° | 60.0° |
| H32 | C3 | C4 | H41 | 71.1° | 60.0° |
| H32 | C3 | C4 | H42 | 179.4° | 180.0° |
| S1 | C4 | H41 | H42 | 116.5° | 120.0° |
| C4 | S1 | C5 | H51 | 180.0° | 180.0° |
| C4 | S1 | C5 | H52 | 54.7° | 59.9° |
| C4 | S1 | C5 | H53 | 54.7° | 59.9° |
| H41 | C4 | S1 | C5 | 62.2° | 60.0° |
| H42 | C4 | S1 | C5 | 171.6° | 60.0° |
| S1 | C5 | H51 | H52 | 125.3° | 120.0° |
| S1 | C5 | H51 | H53 | 125.3° | 120.0° |
| S1 | C5 | H52 | H53 | 120.2° | 119.9° |
| H51 | C5 | H52 | H53 | 120.1° | 120.0° |
