40S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | sing | 1.43Å | 1.42Å | |
| C07 | C06 | sing | 1.53Å | 1.51Å | |
| C06 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C04 | O05 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| O05 | H9 | sing | 0.97Å | 0.95Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| O08 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | C06 | 110.9° | 109.4° |
| O08 | C07 | H12 | 109.1° | 109.4° |
| O08 | C07 | H13 | 109.1° | 109.5° |
| C07 | O08 | H14 | 109.5° | 114.0° |
| C07 | C06 | C02 | 115.1° | 109.4° |
| C07 | C06 | H10 | 108.1° | 109.4° |
| C07 | C06 | H11 | 108.0° | 109.5° |
| C06 | C07 | H12 | 109.1° | 109.5° |
| C06 | C07 | H13 | 109.1° | 109.5° |
| C06 | C02 | C01 | 109.3° | 109.5° |
| C06 | C02 | C03 | 107.9° | 109.4° |
| C06 | C02 | H4 | 109.9° | 109.5° |
| C02 | C06 | H10 | 108.0° | 109.5° |
| C02 | C06 | H11 | 108.0° | 109.5° |
| C01 | C02 | C03 | 109.8° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C01 | C02 | H4 | 109.9° | 109.5° |
| C02 | C03 | C04 | 112.5° | 109.4° |
| C03 | C02 | H4 | 110.0° | 109.5° |
| C02 | C03 | H5 | 108.7° | 109.5° |
| C02 | C03 | H6 | 108.7° | 109.5° |
| C03 | C04 | O05 | 108.7° | 109.4° |
| C04 | C03 | H5 | 108.7° | 109.5° |
| C04 | C03 | H6 | 108.7° | 109.4° |
| C03 | C04 | H7 | 109.7° | 109.5° |
| C03 | C04 | H8 | 109.7° | 109.5° |
| O05 | C04 | H7 | 109.7° | 109.5° |
| O05 | C04 | H8 | 109.7° | 109.4° |
| C04 | O05 | H9 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.4° | 109.5° |
| H7 | C04 | H8 | 109.4° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C06 | H12 | 120.2° | 120.0° |
| O08 | C07 | C06 | H13 | 120.2° | 120.0° |
| O08 | C07 | C06 | C02 | 64.1° | 180.0° |
| O08 | C07 | C06 | H10 | 175.1° | 60.0° |
| O08 | C07 | C06 | H11 | 56.7° | 60.0° |
| O08 | C07 | H12 | H13 | 119.4° | 120.0° |
| C07 | C06 | C02 | H10 | 120.9° | 119.9° |
| C07 | C06 | C02 | H11 | 120.8° | 120.0° |
| C07 | C06 | C02 | C01 | 59.4° | 65.0° |
| C07 | C06 | C02 | C03 | 178.7° | 175.0° |
| C07 | C06 | C02 | H4 | 61.3° | 55.0° |
| C07 | C06 | H10 | H11 | 117.4° | 120.0° |
| C06 | C07 | H12 | H13 | 119.4° | 120.0° |
| C06 | C07 | O08 | H14 | 180.0° | 180.0° |
| C06 | C02 | C01 | C03 | 118.1° | 120.0° |
| C06 | C02 | C01 | H4 | 120.7° | 120.0° |
| C06 | C02 | C03 | H4 | 119.9° | 120.0° |
| C06 | C02 | C03 | C04 | 167.2° | 175.0° |
| C06 | C02 | C01 | H1 | 180.0° | 60.0° |
| C06 | C02 | C01 | H2 | 60.0° | 180.0° |
| C06 | C02 | C01 | H3 | 60.0° | 60.0° |
| C06 | C02 | C03 | H5 | 72.3° | 65.0° |
| C06 | C02 | C03 | H6 | 46.8° | 55.1° |
| C02 | C06 | H10 | H11 | 117.4° | 120.1° |
| C02 | C06 | C07 | H12 | 56.1° | 60.0° |
| C02 | C06 | C07 | H13 | 175.7° | 60.0° |
| C01 | C02 | C03 | H4 | 121.0° | 120.0° |
| C01 | C02 | C03 | C04 | 73.8° | 65.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 119.9° | 120.0° |
| C01 | C02 | C03 | H5 | 46.7° | 55.0° |
| C01 | C02 | C03 | H6 | 165.8° | 175.1° |
| C01 | C02 | C06 | H10 | 61.5° | 175.1° |
| C01 | C02 | C06 | H11 | 179.8° | 55.0° |
| C02 | C03 | C04 | H5 | 120.5° | 120.0° |
| C02 | C03 | C04 | H6 | 120.5° | 120.0° |
| C02 | C03 | C04 | O05 | 169.8° | 180.0° |
| C03 | C02 | C01 | H1 | 61.9° | 60.0° |
| C03 | C02 | C01 | H2 | 178.1° | 60.0° |
| C03 | C02 | C01 | H3 | 58.2° | 180.0° |
| C02 | C03 | H5 | H6 | 118.6° | 120.1° |
| C02 | C03 | C04 | H7 | 49.9° | 60.0° |
| C02 | C03 | C04 | H8 | 70.3° | 60.0° |
| C03 | C02 | C06 | H10 | 57.8° | 55.1° |
| C03 | C02 | C06 | H11 | 60.5° | 65.0° |
| C03 | C04 | O05 | H7 | 119.9° | 120.0° |
| C03 | C04 | O05 | H8 | 119.9° | 120.0° |
| C04 | C03 | C02 | H4 | 47.3° | 55.0° |
| C04 | C03 | H5 | H6 | 118.6° | 120.0° |
| C03 | C04 | H7 | H8 | 120.4° | 120.0° |
| C03 | C04 | O05 | H9 | 180.0° | 180.0° |
| O05 | C04 | C03 | H5 | 69.7° | 60.0° |
| O05 | C04 | C03 | H6 | 49.3° | 60.0° |
| O05 | C04 | H7 | H8 | 120.4° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.3° | 180.0° |
| H2 | C01 | C02 | H4 | 60.7° | 60.0° |
| H3 | C01 | C02 | H4 | 179.3° | 60.0° |
| H4 | C02 | C03 | H5 | 167.7° | 175.0° |
| H4 | C02 | C03 | H6 | 73.2° | 64.9° |
| H4 | C02 | C06 | H10 | 177.8° | 64.9° |
| H4 | C02 | C06 | H11 | 59.5° | 175.0° |
| H5 | C03 | C04 | H7 | 170.4° | NaN° |
| H5 | C03 | C04 | H8 | 50.2° | 59.9° |
| H6 | C03 | C04 | H7 | 70.5° | 59.9° |
| H6 | C03 | C04 | H8 | 169.2° | 180.0° |
| H7 | C04 | O05 | H9 | 60.1° | 60.1° |
| H8 | C04 | O05 | H9 | 60.1° | 60.0° |
| H10 | C06 | C07 | H12 | 64.7° | 180.0° |
| H10 | C06 | C07 | H13 | 54.8° | 59.9° |
| H11 | C06 | C07 | H12 | 176.9° | 59.9° |
| H11 | C06 | C07 | H13 | 63.5° | NaN° |
| H12 | C07 | O08 | H14 | 59.8° | 60.0° |
| H13 | C07 | O08 | H14 | 59.7° | 60.1° |
