VCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | sing | 1.52Å | 1.44Å | |
| S1 | C1 | sing | 1.81Å | 1.77Å | |
| C6 | O7 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | O6 | sing | 1.43Å | 1.42Å | |
| O10 | C9 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | O5 | sing | 1.43Å | 1.44Å | |
| C2 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | O4 | sing | 1.43Å | 1.44Å | |
| O5 | C3 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | O9 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| O4 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | O8 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| O8 | H15 | sing | 0.97Å | 0.95Å | |
| O9 | H16 | sing | 0.97Å | 0.95Å | |
| O10 | H17 | sing | 0.97Å | 0.95Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O3 | 113.4° | 121.0° |
| O1 | S1 | O2 | 115.1° | 104.3° |
| O1 | S1 | C1 | 107.5° | 110.5° |
| O3 | S1 | O2 | 108.6° | 104.3° |
| O3 | S1 | C1 | 101.6° | 110.6° |
| O2 | S1 | C1 | 109.7° | 104.5° |
| S1 | O2 | H18 | 109.5° | 114.1° |
| S1 | C1 | C2 | 116.5° | 109.5° |
| S1 | C1 | H8 | 107.7° | 109.5° |
| S1 | C1 | H9 | 107.7° | 109.5° |
| O7 | C6 | C5 | 111.0° | 109.5° |
| O7 | C6 | H4 | 109.1° | 109.4° |
| O7 | C6 | H5 | 109.1° | 109.5° |
| C6 | O7 | H14 | 109.5° | 114.0° |
| C6 | C5 | C4 | 111.7° | 109.5° |
| C6 | C5 | O6 | 110.2° | 109.5° |
| C6 | C5 | H3 | 108.9° | 109.4° |
| C5 | C6 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 109.1° | 109.5° |
| C4 | C5 | O6 | 106.9° | 109.5° |
| C5 | C4 | O5 | 112.3° | 109.5° |
| C5 | C4 | H1 | 108.8° | 109.5° |
| C5 | C4 | H2 | 108.8° | 109.5° |
| C4 | C5 | H3 | 109.0° | 109.5° |
| O6 | C5 | H3 | 110.1° | 109.5° |
| C5 | O6 | H13 | 109.5° | 114.0° |
| O10 | C9 | C2 | 108.6° | 109.5° |
| O10 | C9 | C8 | 109.4° | 109.5° |
| O10 | C9 | H12 | 110.5° | 109.5° |
| C9 | O10 | H17 | 109.5° | 114.0° |
| C1 | C2 | C9 | 112.4° | 109.5° |
| C1 | C2 | O4 | 108.6° | 109.5° |
| C2 | C1 | H8 | 107.7° | 109.5° |
| C2 | C1 | H9 | 107.7° | 109.4° |
| C1 | C2 | H10 | 107.8° | 109.5° |
| C4 | O5 | C3 | 115.1° | 114.0° |
| O5 | C4 | H1 | 108.8° | 109.5° |
| O5 | C4 | H2 | 108.8° | 109.5° |
| C9 | C2 | O4 | 111.1° | 109.4° |
| C2 | C9 | C8 | 110.3° | 109.2° |
| C9 | C2 | H10 | 108.0° | 109.4° |
| C2 | C9 | H12 | 109.1° | 109.5° |
| C2 | O4 | C3 | 117.4° | 114.1° |
| O4 | C2 | H10 | 108.9° | 109.6° |
| O5 | C3 | O4 | 109.1° | 109.5° |
| O5 | C3 | C7 | 108.2° | 109.5° |
| O5 | C3 | H11 | 109.8° | 109.5° |
| C9 | C8 | O9 | 107.5° | 109.6° |
| C9 | C8 | C7 | 108.7° | 109.0° |
| C9 | C8 | H7 | 108.5° | 109.6° |
| C8 | C9 | H12 | 109.0° | 109.6° |
| O9 | C8 | C7 | 114.0° | 109.5° |
| O9 | C8 | H7 | 109.7° | 109.5° |
| C8 | O9 | H16 | 109.5° | 114.0° |
| C8 | C7 | C3 | 110.0° | 109.2° |
| C8 | C7 | O8 | 114.0° | 109.5° |
| C8 | C7 | H6 | 107.4° | 109.5° |
| C7 | C8 | H7 | 108.2° | 109.5° |
| O4 | C3 | C7 | 112.2° | 109.4° |
| O4 | C3 | H11 | 109.5° | 109.4° |
| C3 | C7 | O8 | 108.5° | 109.5° |
| C3 | C7 | H6 | 107.7° | 109.5° |
| C7 | C3 | H11 | 108.1° | 109.5° |
| O8 | C7 | H6 | 109.1° | 109.6° |
| C7 | O8 | H15 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O3 | O2 | 129.3° | 116.7° |
| O1 | S1 | O3 | C1 | 115.1° | 131.5° |
| O1 | S1 | O2 | C1 | 121.4° | 116.1° |
| O1 | S1 | C1 | C2 | 69.5° | 68.4° |
| O1 | S1 | C1 | H8 | 169.5° | 51.7° |
| O1 | S1 | C1 | H9 | 51.5° | 171.7° |
| O1 | S1 | O2 | H18 | 128.3° | 63.9° |
| O3 | S1 | O2 | C1 | 110.3° | 116.1° |
| O3 | S1 | C1 | C2 | 171.2° | 68.3° |
| O3 | S1 | C1 | H8 | 50.1° | 171.6° |
| O3 | S1 | C1 | H9 | 67.8° | 51.6° |
| O3 | S1 | O2 | H18 | 0.0° | 63.9° |
| O2 | S1 | C1 | C2 | 56.4° | 180.0° |
| O2 | S1 | C1 | H8 | 64.7° | 60.0° |
| O2 | S1 | C1 | H9 | 177.4° | 60.0° |
| S1 | C1 | C2 | H8 | 121.0° | 120.0° |
| S1 | C1 | C2 | H9 | 121.0° | 120.0° |
| S1 | C1 | C2 | C9 | 162.8° | 175.0° |
| S1 | C1 | C2 | O4 | 73.9° | 65.1° |
| S1 | C1 | H8 | H9 | 116.8° | 120.0° |
| S1 | C1 | C2 | H10 | 43.9° | 55.0° |
| C1 | S1 | O2 | H18 | 110.3° | 180.0° |
| O7 | C6 | C5 | H4 | 120.3° | 120.0° |
| O7 | C6 | C5 | H5 | 120.2° | 120.0° |
| O7 | C6 | C5 | C4 | 164.3° | 175.0° |
| O7 | C6 | C5 | O6 | 45.6° | 65.0° |
| O7 | C6 | C5 | H3 | 75.3° | 55.0° |
| O7 | C6 | H4 | H5 | 119.3° | 120.0° |
| C6 | C5 | C4 | O6 | 120.7° | 120.0° |
| C6 | C5 | C4 | H3 | 120.3° | 120.0° |
| C6 | C5 | O6 | H3 | 120.1° | 120.0° |
| C6 | C5 | C4 | O5 | 174.4° | 175.0° |
| C6 | C5 | C4 | H1 | 65.2° | 65.0° |
| C6 | C5 | C4 | H2 | 54.0° | 55.0° |
| C5 | C6 | H4 | H5 | 119.3° | 120.0° |
| C6 | C5 | O6 | H13 | 180.0° | 60.0° |
| C5 | C6 | O7 | H14 | 180.0° | 180.0° |
| C4 | C5 | O6 | H3 | 118.2° | 120.0° |
| C5 | C4 | O5 | H1 | 120.4° | 120.0° |
| C5 | C4 | O5 | H2 | 120.4° | 120.1° |
| C5 | C4 | O5 | C3 | 137.1° | 180.0° |
| C5 | C4 | H1 | H2 | 118.7° | 120.0° |
| C4 | C5 | C6 | H4 | 44.0° | 55.0° |
| C4 | C5 | C6 | H5 | 75.5° | 65.0° |
| C4 | C5 | O6 | H13 | 58.4° | 60.0° |
| O6 | C5 | C4 | O5 | 64.9° | 65.0° |
| O6 | C5 | C4 | H1 | 55.5° | 55.0° |
| O6 | C5 | C4 | H2 | 174.6° | 175.0° |
| O6 | C5 | C6 | H4 | 74.7° | 175.0° |
| O6 | C5 | C6 | H5 | 165.8° | 55.0° |
| O10 | C9 | C2 | C1 | 63.3° | 62.5° |
| O10 | C9 | C2 | C8 | 119.8° | 119.9° |
| O10 | C9 | C2 | H12 | 120.5° | 120.2° |
| O10 | C9 | C2 | O4 | 174.8° | 177.5° |
| O10 | C9 | C8 | H12 | 120.9° | 120.2° |
| O10 | C9 | C8 | O9 | 58.4° | 63.2° |
| O10 | C9 | C8 | C7 | 177.7° | 176.9° |
| O10 | C9 | C8 | H7 | 60.2° | 57.0° |
| O10 | C9 | C2 | H10 | 55.5° | 57.5° |
| C1 | C2 | C9 | O4 | 121.9° | 120.0° |
| C1 | C2 | C9 | H10 | 118.8° | 120.0° |
| C1 | C2 | O4 | H10 | 117.1° | 120.1° |
| C1 | C2 | C9 | C8 | 176.9° | 177.6° |
| C1 | C2 | O4 | C3 | 176.4° | 178.9° |
| C2 | C1 | H8 | H9 | 116.8° | 120.0° |
| C1 | C2 | C9 | H12 | 57.3° | 57.6° |
| C4 | O5 | C3 | O4 | 52.3° | 70.0° |
| C4 | O5 | C3 | C7 | 174.5° | 170.0° |
| O5 | C4 | H1 | H2 | 118.7° | 120.0° |
| O5 | C4 | C5 | H3 | 54.1° | 55.0° |
| C4 | O5 | C3 | H11 | 67.7° | 49.9° |
| C9 | C2 | O4 | H10 | 118.8° | 120.0° |
| C2 | C9 | C8 | H12 | 119.7° | 119.9° |
| C2 | C9 | C8 | O9 | 177.8° | 176.9° |
| C2 | C9 | C8 | C7 | 58.3° | 57.0° |
| C9 | C2 | O4 | C3 | 52.3° | 61.2° |
| C2 | C9 | C8 | H7 | 59.2° | 62.9° |
| C9 | C2 | C1 | H8 | 76.2° | 55.0° |
| C9 | C2 | C1 | H9 | 41.8° | 65.0° |
| C2 | C9 | O10 | H17 | 180.0° | 180.0° |
| C2 | O4 | C3 | O5 | 68.7° | 58.9° |
| O4 | C2 | C9 | C8 | 55.0° | 57.6° |
| C2 | O4 | C3 | C7 | 51.1° | 61.1° |
| O4 | C2 | C1 | H8 | 47.2° | 174.9° |
| O4 | C2 | C1 | H9 | 165.1° | 54.9° |
| C2 | O4 | C3 | H11 | 171.1° | 178.9° |
| O4 | C2 | C9 | H12 | 64.6° | 62.3° |
| O5 | C3 | C7 | C8 | 68.4° | 62.4° |
| O5 | C3 | O4 | C7 | 119.8° | 120.0° |
| O5 | C3 | O4 | H11 | 120.2° | 120.0° |
| O5 | C3 | C7 | H11 | 118.9° | 120.0° |
| O5 | C3 | C7 | O8 | 56.9° | 57.5° |
| C3 | O5 | C4 | H1 | 16.7° | 60.0° |
| C3 | O5 | C4 | H2 | 102.5° | 60.0° |
| O5 | C3 | C7 | H6 | 174.8° | 177.6° |
| C9 | C8 | O9 | C7 | 120.6° | 119.6° |
| C9 | C8 | O9 | H7 | 117.9° | 120.3° |
| C9 | C8 | C7 | H7 | 117.7° | 120.0° |
| C9 | C8 | C7 | C3 | 56.3° | 56.9° |
| C9 | C8 | C7 | O8 | 178.4° | 176.9° |
| C9 | C8 | C7 | H6 | 60.6° | 63.0° |
| C8 | C9 | C2 | H10 | 64.3° | 62.4° |
| C9 | C8 | O9 | H16 | 180.0° | 179.5° |
| C8 | C9 | O10 | H17 | 59.6° | 60.3° |
| O9 | C8 | C7 | H7 | 122.4° | 120.1° |
| O9 | C8 | C7 | C3 | 176.3° | 176.8° |
| O9 | C8 | C7 | O8 | 61.7° | 63.2° |
| O9 | C8 | C7 | H6 | 59.3° | 57.0° |
| O9 | C8 | C9 | H12 | 62.5° | 56.9° |
| C8 | C7 | C3 | O4 | 51.9° | 57.6° |
| C8 | C7 | C3 | O8 | 125.3° | 119.9° |
| C8 | C7 | C3 | H6 | 116.8° | 119.9° |
| C8 | C7 | O8 | H6 | 120.1° | 120.2° |
| C8 | C7 | C3 | H11 | 172.7° | 177.5° |
| C7 | C8 | C9 | H12 | 61.4° | 63.0° |
| C8 | C7 | O8 | H15 | 180.0° | 179.8° |
| C7 | C8 | O9 | H16 | 59.4° | 60.0° |
| O4 | C3 | C7 | H11 | 120.8° | 119.9° |
| O4 | C3 | C7 | O8 | 177.2° | 177.5° |
| O4 | C3 | C7 | H6 | 64.9° | 62.3° |
| C3 | O4 | C2 | H10 | 66.5° | 58.8° |
| C3 | C7 | O8 | H6 | 117.1° | 120.1° |
| C3 | C7 | C8 | H7 | 61.4° | 63.0° |
| C3 | C7 | O8 | H15 | 57.2° | 60.1° |
| O8 | C7 | C8 | H7 | 60.7° | 56.9° |
| O8 | C7 | C3 | H11 | 62.0° | 62.5° |
| H1 | C4 | C5 | H3 | 174.5° | 175.0° |
| H2 | C4 | C5 | H3 | 66.4° | 65.0° |
| H3 | C5 | C6 | H4 | 164.4° | 65.0° |
| H3 | C5 | C6 | H5 | 44.9° | 175.0° |
| H3 | C5 | O6 | H13 | 59.9° | 179.9° |
| H4 | C6 | O7 | H14 | 59.8° | 60.0° |
| H5 | C6 | O7 | H14 | 59.8° | 60.0° |
| H6 | C7 | C8 | H7 | 178.3° | 177.1° |
| H6 | C7 | C3 | H11 | 55.9° | 57.6° |
| H6 | C7 | O8 | H15 | 59.9° | 60.0° |
| H7 | C8 | C9 | H12 | 178.9° | 177.1° |
| H7 | C8 | O9 | H16 | 62.2° | 60.2° |
| H8 | C1 | C2 | H10 | 165.0° | 65.0° |
| H9 | C1 | C2 | H10 | 77.1° | 175.0° |
| H10 | C2 | C9 | H12 | 176.1° | 177.6° |
| H12 | C9 | O10 | H17 | 60.4° | 59.9° |
