SSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NS | C1S | sing | 1.48Å | 1.45Å | |
| NS | C4S | sing | 1.48Å | 1.49Å | |
| NS | HNS | sing | 1.01Å | 1.02Å | |
| C1S | CS | sing | 1.51Å | 1.52Å | |
| C1S | CSS | sing | 1.54Å | 1.53Å | |
| C1S | H1S | sing | 1.09Å | 1.11Å | |
| CS | O1S | doub | 1.21Å | 1.47Å | |
| CS | O2S | sing | 1.34Å | 1.47Å | |
| O2S | H2S | sing | 0.97Å | 0.95Å | |
| CSS | C3S | sing | 1.55Å | 1.50Å | |
| CSS | HSS1 | sing | 1.09Å | 1.11Å | |
| CSS | HSS2 | sing | 1.09Å | 1.11Å | |
| C3S | C4S | sing | 1.55Å | 1.54Å | |
| C3S | H3S1 | sing | 1.09Å | 1.11Å | |
| C3S | H3S2 | sing | 1.09Å | 1.11Å | |
| C4S | C5S | sing | 1.53Å | 1.52Å | |
| C4S | H4S | sing | 1.09Å | 1.11Å | |
| C5S | C6S | sing | 1.51Å | 1.53Å | |
| C5S | H5S1 | sing | 1.09Å | 1.11Å | |
| C5S | H5S2 | sing | 1.09Å | 1.12Å | |
| C6S | O3S | sing | 1.34Å | 1.26Å | |
| C6S | O4S | doub | 1.21Å | 1.27Å | |
| O3S | H3S | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1S | NS | C4S | 111.6° | 108.5° |
| C1S | NS | HNS | 111.5° | 106.7° |
| NS | C1S | CS | 107.7° | 110.0° |
| NS | C1S | CSS | 104.2° | 107.3° |
| NS | C1S | H1S | 115.9° | 110.0° |
| C4S | NS | HNS | 111.5° | 106.9° |
| NS | C4S | C3S | 104.1° | 104.9° |
| NS | C4S | C5S | 104.2° | 110.4° |
| NS | C4S | H4S | 117.7° | 110.3° |
| CS | C1S | CSS | 114.9° | 109.9° |
| CS | C1S | H1S | 105.5° | 109.8° |
| C1S | CS | O1S | 133.0° | 120.0° |
| C1S | CS | O2S | 118.8° | 120.0° |
| CSS | C1S | H1S | 108.9° | 109.9° |
| C1S | CSS | C3S | 104.6° | 103.0° |
| C1S | CSS | HSS1 | 114.0° | 110.8° |
| C1S | CSS | HSS2 | 114.0° | 110.7° |
| O1S | CS | O2S | 108.2° | 120.0° |
| CS | O2S | H2S | 118.8° | 120.0° |
| C3S | CSS | HSS1 | 114.1° | 110.7° |
| C3S | CSS | HSS2 | 114.1° | 110.7° |
| CSS | C3S | C4S | 105.5° | 101.6° |
| CSS | C3S | H3S1 | 113.7° | 110.9° |
| CSS | C3S | H3S2 | 113.7° | 111.0° |
| HSS1 | CSS | HSS2 | 96.4° | 110.7° |
| C4S | C3S | H3S1 | 113.7° | 111.0° |
| C4S | C3S | H3S2 | 113.7° | 111.1° |
| C3S | C4S | C5S | 114.0° | 110.4° |
| C3S | C4S | H4S | 108.6° | 110.4° |
| H3S1 | C3S | H3S2 | 96.8° | 110.9° |
| C5S | C4S | H4S | 108.4° | 110.3° |
| C4S | C5S | C6S | 140.5° | 109.5° |
| C4S | C5S | H5S1 | 101.7° | 109.4° |
| C4S | C5S | H5S2 | 101.7° | 109.5° |
| C6S | C5S | H5S1 | 101.7° | 109.5° |
| C6S | C5S | H5S2 | 101.7° | 109.5° |
| C5S | C6S | O3S | 118.5° | 120.0° |
| C5S | C6S | O4S | 118.7° | 120.0° |
| H5S1 | C5S | H5S2 | 106.1° | 109.5° |
| O3S | C6S | O4S | 122.8° | 120.0° |
| C6S | O3S | H3S | 118.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1S | NS | C4S | HNS | 125.3° | 114.7° |
| NS | C1S | CS | CSS | 115.7° | 117.9° |
| NS | C1S | CS | H1S | 124.4° | 121.1° |
| NS | C1S | CSS | H1S | 124.3° | 119.5° |
| NS | C1S | CS | O1S | 52.8° | 27.8° |
| NS | C1S | CS | O2S | 126.9° | 152.2° |
| NS | C1S | CSS | C3S | 30.3° | 22.3° |
| NS | C1S | CSS | HSS1 | 95.0° | 140.8° |
| NS | C1S | CSS | HSS2 | 155.6° | 96.0° |
| C1S | NS | C4S | C3S | 0.6° | 23.9° |
| C1S | NS | C4S | C5S | 120.3° | 142.9° |
| C1S | NS | C4S | H4S | 119.6° | 94.9° |
| C4S | NS | C1S | CS | 140.9° | 118.7° |
| C4S | NS | C1S | CSS | 18.3° | 0.8° |
| C4S | NS | C1S | H1S | 101.3° | 120.3° |
| NS | C4S | C3S | CSS | 19.8° | 36.9° |
| NS | C4S | C3S | C5S | 112.8° | 119.0° |
| NS | C4S | C3S | H4S | 126.2° | 118.8° |
| NS | C4S | C3S | H3S1 | 145.1° | 81.1° |
| NS | C4S | C3S | H3S2 | 105.4° | 155.1° |
| NS | C4S | C5S | H4S | 126.1° | 122.2° |
| NS | C4S | C5S | C6S | 179.8° | 62.9° |
| NS | C4S | C5S | H5S1 | 54.5° | 57.1° |
| NS | C4S | C5S | H5S2 | 54.9° | 177.1° |
| HNS | NS | C1S | CS | 15.5° | 3.8° |
| HNS | NS | C1S | CSS | 107.0° | 115.7° |
| HNS | NS | C1S | H1S | 133.3° | 124.8° |
| HNS | NS | C4S | C3S | 125.9° | 138.6° |
| HNS | NS | C4S | C5S | 114.3° | 102.4° |
| HNS | NS | C4S | H4S | 5.7° | 19.8° |
| CS | C1S | CSS | H1S | 118.1° | 121.0° |
| C1S | CS | O1S | O2S | 179.7° | 180.0° |
| C1S | CS | O2S | H2S | 180.0° | 180.0° |
| CS | C1S | CSS | C3S | 147.9° | 141.9° |
| CS | C1S | CSS | HSS1 | 22.7° | 99.7° |
| CS | C1S | CSS | HSS2 | 86.8° | 23.5° |
| CSS | C1S | CS | O1S | 62.9° | 90.0° |
| CSS | C1S | CS | O2S | 117.4° | 89.9° |
| C1S | CSS | C3S | HSS1 | 125.2° | 118.5° |
| C1S | CSS | C3S | HSS2 | 125.2° | 118.3° |
| C1S | CSS | HSS1 | HSS2 | 119.9° | 123.1° |
| C1S | CSS | C3S | C4S | 30.9° | 35.6° |
| C1S | CSS | C3S | H3S1 | 156.2° | 82.5° |
| C1S | CSS | C3S | H3S2 | 94.3° | 153.7° |
| H1S | C1S | CS | O1S | 177.1° | 149.0° |
| H1S | C1S | CS | O2S | 2.5° | 31.1° |
| H1S | C1S | CSS | C3S | 94.0° | 97.2° |
| H1S | C1S | CSS | HSS1 | 140.7° | 21.3° |
| H1S | C1S | CSS | HSS2 | 31.3° | 144.5° |
| O1S | CS | O2S | H2S | 0.2° | 0.0° |
| C3S | CSS | HSS1 | HSS2 | 120.0° | 123.2° |
| CSS | C3S | C4S | H3S1 | 125.3° | 118.0° |
| CSS | C3S | C4S | H3S2 | 125.2° | 118.1° |
| CSS | C3S | H3S1 | H3S2 | 119.7° | 123.8° |
| CSS | C3S | C4S | C5S | 132.7° | 155.9° |
| CSS | C3S | C4S | H4S | 106.3° | 81.9° |
| HSS1 | CSS | C3S | C4S | 94.3° | 154.1° |
| HSS1 | CSS | C3S | H3S1 | 30.9° | 36.0° |
| HSS1 | CSS | C3S | H3S2 | 140.5° | 87.8° |
| HSS2 | CSS | C3S | C4S | 156.2° | 82.8° |
| HSS2 | CSS | C3S | H3S1 | 78.6° | 159.2° |
| HSS2 | CSS | C3S | H3S2 | 30.9° | 35.4° |
| C4S | C3S | H3S1 | H3S2 | 119.6° | 123.9° |
| C3S | C4S | C5S | H4S | 121.1° | 122.2° |
| C3S | C4S | C5S | C6S | 67.0° | 178.5° |
| C3S | C4S | C5S | H5S1 | 58.3° | 58.5° |
| C3S | C4S | C5S | H5S2 | 167.7° | 61.5° |
| H3S1 | C3S | C4S | C5S | 102.0° | 37.9° |
| H3S1 | C3S | C4S | H4S | 19.0° | 160.1° |
| H3S2 | C3S | C4S | C5S | 7.5° | 86.0° |
| H3S2 | C3S | C4S | H4S | 128.5° | 36.2° |
| C4S | C5S | C6S | H5S1 | 125.3° | 119.9° |
| C4S | C5S | C6S | H5S2 | 125.3° | 120.1° |
| C4S | C5S | H5S1 | H5S2 | 106.0° | 120.0° |
| C4S | C5S | C6S | O3S | 74.7° | 180.0° |
| C4S | C5S | C6S | O4S | 105.4° | 0.0° |
| H4S | C4S | C5S | C6S | 54.1° | 59.3° |
| H4S | C4S | C5S | H5S1 | 179.3° | 179.3° |
| H4S | C4S | C5S | H5S2 | 71.2° | 60.8° |
| C6S | C5S | H5S1 | H5S2 | 106.0° | 120.0° |
| C5S | C6S | O3S | O4S | 179.9° | 180.0° |
| C5S | C6S | O3S | H3S | 180.0° | 180.0° |
| H5S1 | C5S | C6S | O3S | 50.5° | 60.0° |
| H5S1 | C5S | C6S | O4S | 129.4° | 120.0° |
| H5S2 | C5S | C6S | O3S | 160.0° | 59.9° |
| H5S2 | C5S | C6S | O4S | 19.9° | 120.1° |
| O4S | C6S | O3S | H3S | 0.1° | 0.0° |
