O2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| O01 | C02 | sing | 1.34Å | 1.23Å | |
| C02 | C04 | sing | 1.51Å | 1.50Å | |
| C08 | C06 | sing | 1.53Å | 1.54Å | |
| S10 | C09 | sing | 1.81Å | 1.79Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C04 | C09 | sing | 1.53Å | 1.55Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C09 | C11 | sing | 1.53Å | 1.55Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| S10 | H13 | sing | 1.35Å | 1.30Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 125.0° | 120.0° |
| O03 | C02 | C04 | 124.3° | 120.0° |
| O01 | C02 | C04 | 110.6° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C09 | 110.1° | 109.5° |
| C02 | C04 | C05 | 115.7° | 109.5° |
| C02 | C04 | H2 | 106.8° | 109.5° |
| C08 | C06 | C05 | 118.4° | 109.5° |
| C08 | C06 | C07 | 108.1° | 109.5° |
| C08 | C06 | H5 | 105.9° | 109.5° |
| C06 | C08 | H9 | 109.5° | 109.5° |
| C06 | C08 | H10 | 109.4° | 109.5° |
| C06 | C08 | H11 | 109.5° | 109.4° |
| S10 | C09 | C04 | 118.3° | 109.5° |
| S10 | C09 | C11 | 103.5° | 109.4° |
| S10 | C09 | H12 | 107.3° | 109.4° |
| C09 | S10 | H13 | 102.0° | 103.0° |
| C05 | C06 | C07 | 111.3° | 109.5° |
| C06 | C05 | C04 | 125.8° | 109.5° |
| C06 | C05 | H3 | 105.3° | 109.5° |
| C06 | C05 | H4 | 105.2° | 109.5° |
| C05 | C06 | H5 | 106.3° | 109.4° |
| C07 | C06 | H5 | 105.9° | 109.5° |
| C06 | C07 | H6 | 109.5° | 109.4° |
| C06 | C07 | H7 | 109.5° | 109.5° |
| C06 | C07 | H8 | 109.4° | 109.5° |
| C09 | C04 | C05 | 110.9° | 109.5° |
| C04 | C09 | C11 | 107.5° | 109.5° |
| C09 | C04 | H2 | 106.2° | 109.5° |
| C04 | C09 | H12 | 110.0° | 109.5° |
| C05 | C04 | H2 | 106.5° | 109.4° |
| C04 | C05 | H3 | 105.2° | 109.4° |
| C04 | C05 | H4 | 105.3° | 109.5° |
| C11 | C09 | H12 | 110.1° | 109.5° |
| C09 | C11 | H14 | 109.5° | 109.5° |
| C09 | C11 | H15 | 109.5° | 109.5° |
| C09 | C11 | H16 | 109.5° | 109.5° |
| H3 | C05 | H4 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.4° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H11 | 109.5° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 176.4° | 180.0° |
| O03 | C02 | C04 | C09 | 60.7° | 36.7° |
| O03 | C02 | C04 | C05 | 66.1° | 83.4° |
| O03 | C02 | O01 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | H2 | 175.6° | 156.7° |
| O01 | C02 | C04 | C09 | 115.8° | 143.3° |
| O01 | C02 | C04 | C05 | 117.5° | 96.6° |
| O01 | C02 | C04 | H2 | 0.9° | 23.3° |
| C02 | C04 | C09 | S10 | 22.8° | 59.7° |
| C02 | C04 | C05 | C06 | 5.7° | 65.0° |
| C02 | C04 | C09 | C05 | 129.4° | 120.0° |
| C02 | C04 | C09 | H2 | 115.3° | 120.0° |
| C02 | C04 | C05 | H2 | 118.6° | 120.0° |
| C02 | C04 | C09 | C11 | 139.3° | 179.7° |
| C04 | C02 | O01 | H1 | 176.4° | 179.9° |
| C02 | C04 | C05 | H3 | 116.5° | 55.0° |
| C02 | C04 | C05 | H4 | 127.8° | 175.0° |
| C02 | C04 | C09 | H12 | 100.8° | 60.3° |
| C08 | C06 | C05 | C07 | 126.2° | 120.0° |
| C08 | C06 | C05 | H5 | 118.9° | 120.0° |
| C08 | C06 | C07 | H5 | 113.2° | 120.0° |
| C08 | C06 | C05 | C04 | 61.7° | 65.0° |
| C08 | C06 | C05 | H3 | 60.5° | 175.1° |
| C08 | C06 | C05 | H4 | 176.2° | 55.0° |
| C08 | C06 | C07 | H6 | 180.0° | 60.0° |
| C08 | C06 | C07 | H7 | 60.0° | 59.9° |
| C08 | C06 | C07 | H8 | 60.0° | 180.0° |
| C06 | C08 | H9 | H10 | 120.0° | 120.0° |
| C06 | C08 | H9 | H11 | 120.0° | 119.9° |
| C06 | C08 | H10 | H11 | 120.0° | 119.9° |
| S10 | C09 | C04 | C11 | 116.5° | 120.0° |
| S10 | C09 | C04 | H12 | 123.6° | 120.0° |
| S10 | C09 | C04 | C05 | 152.2° | 179.7° |
| S10 | C09 | C11 | H12 | 114.4° | 119.9° |
| S10 | C09 | C04 | H2 | 92.5° | 60.4° |
| S10 | C09 | C11 | H14 | 180.0° | 180.0° |
| S10 | C09 | C11 | H15 | 60.0° | 60.0° |
| S10 | C09 | C11 | H16 | 60.0° | 60.0° |
| C05 | C06 | C07 | H5 | 115.1° | 120.0° |
| C06 | C05 | C04 | C09 | 120.6° | 175.0° |
| C06 | C05 | C04 | H3 | 122.2° | 120.0° |
| C06 | C05 | C04 | H4 | 122.2° | 120.0° |
| C06 | C05 | C04 | H2 | 124.3° | 55.0° |
| C06 | C05 | H3 | H4 | 112.7° | 120.1° |
| C05 | C06 | C07 | H6 | 48.3° | 60.0° |
| C05 | C06 | C07 | H7 | 71.7° | 180.0° |
| C05 | C06 | C07 | H8 | 168.3° | 60.0° |
| C05 | C06 | C08 | H9 | 180.0° | 60.0° |
| C05 | C06 | C08 | H10 | 60.0° | 180.0° |
| C05 | C06 | C08 | H11 | 60.0° | 60.0° |
| C07 | C06 | C05 | C04 | 172.1° | 175.0° |
| C07 | C06 | C05 | H3 | 65.8° | 55.0° |
| C07 | C06 | C05 | H4 | 49.9° | 65.0° |
| C06 | C07 | H6 | H7 | 120.0° | 120.0° |
| C06 | C07 | H6 | H8 | 120.0° | 120.0° |
| C06 | C07 | H7 | H8 | 120.0° | 120.0° |
| C07 | C06 | C08 | H9 | 52.2° | 180.0° |
| C07 | C06 | C08 | H10 | 67.8° | 60.0° |
| C07 | C06 | C08 | H11 | 172.2° | 60.0° |
| C09 | C04 | C05 | H2 | 115.1° | 120.0° |
| C04 | C09 | C11 | H12 | 119.8° | 120.0° |
| C09 | C04 | C05 | H3 | 117.2° | 65.0° |
| C09 | C04 | C05 | H4 | 1.5° | 55.0° |
| C04 | C09 | S10 | H13 | 180.0° | 62.6° |
| C04 | C09 | C11 | H14 | 54.1° | 60.0° |
| C04 | C09 | C11 | H15 | 174.1° | 180.0° |
| C04 | C09 | C11 | H16 | 65.9° | 60.0° |
| C05 | C04 | C09 | C11 | 91.3° | 60.3° |
| C04 | C05 | H3 | H4 | 112.7° | 120.0° |
| C04 | C05 | C06 | H5 | 57.2° | 55.0° |
| C05 | C04 | C09 | H12 | 28.5° | 59.7° |
| C11 | C09 | C04 | H2 | 24.0° | 59.6° |
| C11 | C09 | S10 | H13 | 61.3° | 57.5° |
| C09 | C11 | H14 | H15 | 120.0° | 120.0° |
| C09 | C11 | H14 | H16 | 120.0° | 120.0° |
| C09 | C11 | H15 | H16 | 120.0° | 120.0° |
| H2 | C04 | C05 | H3 | 2.1° | 175.0° |
| H2 | C04 | C05 | H4 | 113.6° | 65.0° |
| H2 | C04 | C09 | H12 | 143.9° | 179.7° |
| H3 | C05 | C06 | H5 | 179.4° | 65.0° |
| H4 | C05 | C06 | H5 | 64.9° | 175.0° |
| H5 | C06 | C07 | H6 | 66.8° | 180.0° |
| H5 | C06 | C07 | H7 | 173.2° | 60.1° |
| H5 | C06 | C07 | H8 | 53.2° | 60.0° |
| H5 | C06 | C08 | H9 | 61.0° | 60.0° |
| H5 | C06 | C08 | H10 | 179.0° | 60.1° |
| H5 | C06 | C08 | H11 | 59.0° | 179.9° |
| H6 | C07 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | H10 | H11 | 120.0° | 120.0° |
| H12 | C09 | S10 | H13 | 55.1° | 177.4° |
| H12 | C09 | C11 | H14 | 65.6° | 60.0° |
| H12 | C09 | C11 | H15 | 54.4° | 60.0° |
| H12 | C09 | C11 | H16 | 174.4° | 179.9° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
