FSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| O5 | C1 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | SE2 | sing | 1.96Å | 1.99Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C8 | SE2 | sing | 1.96Å | 1.98Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | O5 | 111.0° | 109.5° |
| C6 | C5 | C4 | 113.6° | 109.5° |
| C6 | C5 | H5 | 107.5° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.4° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C5 | O5 | C1 | 116.4° | 114.1° |
| O5 | C5 | C4 | 108.5° | 109.4° |
| O5 | C5 | H5 | 108.5° | 109.5° |
| O5 | C1 | O1 | 106.6° | 109.5° |
| O5 | C1 | C2 | 112.3° | 109.5° |
| O5 | C1 | H1 | 108.4° | 109.5° |
| C5 | C4 | O4 | 125.5° | 109.5° |
| C5 | C4 | C3 | 108.5° | 109.2° |
| C5 | C4 | H4 | 98.8° | 109.5° |
| C4 | C5 | H5 | 107.5° | 109.4° |
| O4 | C4 | C3 | 118.8° | 109.5° |
| O4 | C4 | H4 | 99.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| O1 | C1 | C2 | 113.9° | 109.4° |
| C1 | O1 | C7 | 118.6° | 114.0° |
| O1 | C1 | H1 | 108.6° | 109.5° |
| C1 | C2 | C3 | 108.4° | 109.2° |
| C1 | C2 | SE2 | 116.6° | 109.6° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C4 | C3 | C2 | 106.2° | 109.1° |
| C4 | C3 | O3 | 108.3° | 109.5° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C3 | C4 | H4 | 98.7° | 109.6° |
| O1 | C7 | H14 | 109.5° | 109.4° |
| O1 | C7 | H15 | 109.5° | 109.5° |
| O1 | C7 | H16 | 109.4° | 109.4° |
| C3 | C2 | SE2 | 112.7° | 109.5° |
| C2 | C3 | O3 | 113.0° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.6° |
| C3 | C2 | H2 | 107.7° | 109.6° |
| C2 | SE2 | C8 | 100.8° | 101.0° |
| SE2 | C2 | H2 | 103.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | H3 | 110.8° | 109.6° |
| SE2 | C8 | H10 | 109.5° | 109.5° |
| SE2 | C8 | H11 | 109.4° | 109.4° |
| SE2 | C8 | H12 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H14 | C7 | H16 | 109.5° | 109.4° |
| H15 | C7 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | O5 | C4 | 125.5° | 120.0° |
| C6 | C5 | O5 | H5 | 118.0° | 120.1° |
| C6 | C5 | O5 | C1 | 179.2° | 178.9° |
| C6 | C5 | C4 | H5 | 118.9° | 120.0° |
| C6 | C5 | C4 | O4 | 38.4° | 57.7° |
| C6 | C5 | C4 | C3 | 172.0° | 177.6° |
| C6 | C5 | C4 | H4 | 69.7° | 62.4° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| O5 | C5 | C4 | H5 | 117.2° | 120.0° |
| O5 | C5 | C4 | O4 | 85.6° | 62.4° |
| C5 | O5 | C1 | O1 | 76.1° | 58.9° |
| C5 | O5 | C1 | C2 | 49.3° | 61.1° |
| O5 | C5 | C4 | C3 | 64.0° | 57.6° |
| O5 | C5 | C4 | H4 | 166.4° | 177.5° |
| O5 | C5 | C6 | H61 | 180.0° | 179.9° |
| O5 | C5 | C6 | H62 | 60.0° | 60.1° |
| O5 | C5 | C6 | H63 | 60.0° | 60.0° |
| C5 | O5 | C1 | H1 | 167.1° | 178.9° |
| C1 | O5 | C5 | C4 | 55.3° | 61.1° |
| O5 | C1 | O1 | C2 | 124.4° | 120.0° |
| O5 | C1 | O1 | H1 | 116.6° | 120.0° |
| O5 | C1 | C2 | H1 | 118.7° | 120.1° |
| O5 | C1 | O1 | C7 | 78.5° | 65.0° |
| O5 | C1 | C2 | C3 | 50.3° | 57.5° |
| O5 | C1 | C2 | SE2 | 178.8° | 177.4° |
| C1 | O5 | C5 | H5 | 61.2° | 58.8° |
| O5 | C1 | C2 | H2 | 65.7° | 62.5° |
| C5 | C4 | O4 | C3 | 146.8° | 119.7° |
| C5 | C4 | O4 | H4 | 107.8° | 120.1° |
| C5 | C4 | C3 | H4 | 102.4° | 119.9° |
| C5 | C4 | C3 | C2 | 67.8° | 56.9° |
| C5 | C4 | C3 | O3 | 170.5° | 176.8° |
| C5 | C4 | C3 | H3 | 49.7° | 63.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.3° |
| C4 | C5 | C6 | H61 | 57.4° | 60.0° |
| C4 | C5 | C6 | H62 | 177.4° | 180.0° |
| C4 | C5 | C6 | H63 | 62.6° | 60.0° |
| O4 | C4 | C3 | H4 | 105.7° | 120.1° |
| O4 | C4 | C3 | C2 | 84.1° | 63.0° |
| O4 | C4 | C3 | O3 | 37.6° | 56.9° |
| O4 | C4 | C3 | H3 | 158.3° | 177.1° |
| O4 | C4 | C5 | H5 | 157.2° | 177.7° |
| O1 | C1 | C2 | H1 | 119.9° | 119.9° |
| O1 | C1 | C2 | C3 | 71.0° | 62.5° |
| O1 | C1 | C2 | SE2 | 57.5° | 57.4° |
| O1 | C1 | C2 | H2 | 172.9° | 177.6° |
| C1 | O1 | C7 | H14 | 180.0° | 60.1° |
| C1 | O1 | C7 | H15 | 60.0° | 60.0° |
| C1 | O1 | C7 | H16 | 60.0° | 180.0° |
| C1 | C2 | C3 | C4 | 59.3° | 56.8° |
| C2 | C1 | O1 | C7 | 157.0° | 175.0° |
| C1 | C2 | C3 | SE2 | 130.6° | 120.0° |
| C1 | C2 | C3 | H2 | 115.7° | 119.9° |
| C1 | C2 | SE2 | H2 | 117.5° | 120.1° |
| C1 | C2 | C3 | O3 | 178.0° | 176.7° |
| C1 | C2 | SE2 | C8 | 17.9° | 60.3° |
| C1 | C2 | C3 | H3 | 58.2° | 63.0° |
| C4 | C3 | C2 | O3 | 118.7° | 119.9° |
| C4 | C3 | C2 | H3 | 117.6° | 119.9° |
| C4 | C3 | C2 | SE2 | 170.0° | 176.8° |
| C4 | C3 | O3 | H3 | 119.8° | 120.1° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.2° |
| C3 | C4 | O4 | HO4 | 33.2° | 180.0° |
| C3 | C4 | C5 | H5 | 53.1° | 62.4° |
| C4 | C3 | C2 | H2 | 56.4° | 63.0° |
| C7 | O1 | C1 | H1 | 38.1° | 55.1° |
| O1 | C7 | H14 | H15 | 120.0° | 120.0° |
| O1 | C7 | H14 | H16 | 120.0° | 119.9° |
| O1 | C7 | H15 | H16 | 120.0° | 120.0° |
| C3 | C2 | SE2 | H2 | 116.1° | 120.2° |
| C2 | C3 | O3 | H3 | 122.8° | 120.2° |
| C3 | C2 | SE2 | C8 | 144.3° | 180.0° |
| C2 | C3 | O3 | HO3 | 62.6° | 179.8° |
| C2 | C3 | C4 | H4 | 170.2° | 176.8° |
| C3 | C2 | C1 | H1 | 169.1° | 177.6° |
| SE2 | C2 | C3 | O3 | 51.4° | 63.3° |
| SE2 | C2 | C3 | H3 | 72.4° | 56.9° |
| C2 | SE2 | C8 | H10 | 180.0° | 60.0° |
| C2 | SE2 | C8 | H11 | 60.0° | 60.0° |
| C2 | SE2 | C8 | H12 | 60.0° | 180.0° |
| SE2 | C2 | C1 | H1 | 62.5° | 62.5° |
| O3 | C3 | C4 | H4 | 68.1° | 63.3° |
| O3 | C3 | C2 | H2 | 62.3° | 56.8° |
| C8 | SE2 | C2 | H2 | 99.6° | 59.8° |
| SE2 | C8 | H10 | H11 | 120.0° | 120.0° |
| SE2 | C8 | H10 | H12 | 120.0° | 120.0° |
| SE2 | C8 | H11 | H12 | 120.0° | 120.0° |
| HO3 | O3 | C3 | H3 | 60.2° | 59.9° |
| H3 | C3 | C4 | H4 | 52.7° | 56.9° |
| H3 | C3 | C2 | H2 | 174.0° | 177.1° |
| H4 | C4 | O4 | HO4 | 72.2° | 59.8° |
| H4 | C4 | C5 | H5 | 49.2° | 57.5° |
| H5 | C5 | C6 | H61 | 61.4° | 60.0° |
| H5 | C5 | C6 | H62 | 58.6° | 60.0° |
| H5 | C5 | C6 | H63 | 178.6° | 180.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| H2 | C2 | C1 | H1 | 53.0° | 57.6° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H14 | C7 | H15 | H16 | 120.0° | 120.0° |
