S2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | B01 | sing | 1.42Å | 1.53Å | |
| O03 | C07 | sing | 1.34Å | 1.32Å | |
| B01 | C10 | sing | 1.56Å | 1.60Å | |
| C07 | O08 | doub | 1.22Å | 1.24Å | |
| C07 | C11 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C09 | sing | 1.47Å | 1.55Å | |
| C09 | C08 | doub | 1.34Å | 1.35Å | |
| C08 | C04 | sing | 1.47Å | 1.55Å | |
| C04 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | C16 | sing | 1.47Å | 1.48Å | |
| C01 | B02 | sing | 1.56Å | 1.62Å | |
| O04 | C16 | doub | 1.22Å | 1.24Å | |
| C16 | O07 | sing | 1.34Å | 1.31Å | |
| O07 | B02 | sing | 1.42Å | 1.53Å | |
| B02 | O01 | sing | 1.37Å | 1.50Å | |
| B02 | O02 | sing | 1.37Å | 1.45Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| O02 | H11 | sing | 0.97Å | 0.95Å | |
| B01 | O2 | sing | 1.37Å | 25.05Å | |
| B01 | O1 | sing | 1.37Å | 1.44Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| B01 | O03 | C07 | 107.7° | 109.9° |
| O03 | B01 | C10 | 105.0° | 106.0° |
| O03 | B01 | O2 | 82.5° | 110.1° |
| O03 | B01 | O1 | 109.3° | 110.2° |
| O03 | C07 | O08 | 120.8° | 124.4° |
| O03 | C07 | C11 | 113.6° | 111.1° |
| B01 | C10 | C11 | 104.8° | 105.4° |
| B01 | C10 | C06 | 136.2° | 133.8° |
| C10 | B01 | O2 | 62.7° | 110.1° |
| C10 | B01 | O1 | 107.9° | 110.1° |
| O08 | C07 | C11 | 125.6° | 124.5° |
| C07 | C11 | C10 | 109.0° | 107.6° |
| C07 | C11 | C12 | 127.5° | 132.9° |
| C11 | C10 | C06 | 119.1° | 120.8° |
| C10 | C11 | C12 | 123.5° | 119.5° |
| C10 | C06 | C05 | 118.2° | 120.1° |
| C10 | C06 | H4 | 120.9° | 120.0° |
| C11 | C12 | C13 | 116.7° | 119.6° |
| C11 | C12 | H7 | 121.7° | 120.2° |
| C06 | C05 | C13 | 122.4° | 120.1° |
| C06 | C05 | H3 | 118.8° | 120.0° |
| C05 | C06 | H4 | 120.9° | 119.9° |
| C12 | C13 | C05 | 120.2° | 120.0° |
| C12 | C13 | C09 | 124.4° | 120.0° |
| C13 | C12 | H7 | 121.7° | 120.1° |
| C05 | C13 | C09 | 115.4° | 120.0° |
| C13 | C05 | H3 | 118.8° | 120.0° |
| C13 | C09 | C08 | 126.6° | 120.0° |
| C13 | C09 | H6 | 116.7° | 120.0° |
| C09 | C08 | C04 | 117.4° | 120.0° |
| C09 | C08 | H5 | 121.3° | 120.0° |
| C08 | C09 | H6 | 116.7° | 120.0° |
| C08 | C04 | C14 | 120.6° | 120.0° |
| C08 | C04 | C03 | 120.0° | 120.0° |
| C04 | C08 | H5 | 121.3° | 120.0° |
| C14 | C04 | C03 | 119.5° | 120.0° |
| C04 | C14 | C15 | 121.8° | 120.1° |
| C04 | C14 | H8 | 119.1° | 120.0° |
| C04 | C03 | C02 | 117.7° | 119.6° |
| C04 | C03 | H2 | 121.2° | 120.1° |
| C14 | C15 | C01 | 119.4° | 120.1° |
| C15 | C14 | H8 | 119.1° | 119.9° |
| C14 | C15 | H9 | 120.3° | 120.0° |
| C03 | C02 | C01 | 124.2° | 119.5° |
| C03 | C02 | C16 | 126.9° | 132.9° |
| C02 | C03 | H2 | 121.2° | 120.2° |
| C15 | C01 | C02 | 117.5° | 120.7° |
| C15 | C01 | B02 | 135.7° | 133.8° |
| C01 | C15 | H9 | 120.3° | 119.9° |
| C01 | C02 | C16 | 108.9° | 107.6° |
| C02 | C01 | B02 | 106.8° | 105.4° |
| C02 | C16 | O04 | 126.3° | 124.5° |
| C02 | C16 | O07 | 112.1° | 111.1° |
| C01 | B02 | O07 | 101.0° | 106.1° |
| C01 | B02 | O01 | 116.4° | 110.1° |
| C01 | B02 | O02 | 116.9° | 110.1° |
| O04 | C16 | O07 | 121.6° | 124.4° |
| C16 | O07 | B02 | 111.1° | 109.8° |
| O07 | B02 | O01 | 108.2° | 110.1° |
| O07 | B02 | O02 | 108.3° | 110.1° |
| O01 | B02 | O02 | 105.5° | 110.2° |
| B02 | O01 | H1 | 109.5° | 114.0° |
| B02 | O02 | H11 | 109.5° | 114.0° |
| O2 | B01 | O1 | 61.8° | 110.3° |
| B01 | O2 | H12 | 90.0° | 114.0° |
| B01 | O1 | H14 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | B01 | C10 | O2 | 73.2° | 119.0° |
| O03 | B01 | C10 | O1 | 116.5° | 119.1° |
| B01 | O03 | C07 | O08 | 179.4° | 179.9° |
| B01 | O03 | C07 | C11 | 0.8° | 0.0° |
| O03 | B01 | C10 | C11 | 0.7° | 0.0° |
| O03 | B01 | C10 | C06 | 179.9° | 179.9° |
| O03 | B01 | O2 | O1 | 116.7° | 121.8° |
| O03 | B01 | O2 | H12 | 90.0° | 63.5° |
| O03 | B01 | O1 | H14 | 180.0° | 63.5° |
| C07 | O03 | B01 | C10 | 0.9° | 0.0° |
| O03 | C07 | O08 | C11 | 179.8° | 179.9° |
| O03 | C07 | C11 | C10 | 0.3° | 0.1° |
| O03 | C07 | C11 | C12 | 179.9° | 180.0° |
| C07 | O03 | B01 | O2 | 58.1° | 119.0° |
| C07 | O03 | B01 | O1 | 114.6° | 119.1° |
| B01 | C10 | C11 | C07 | 0.3° | 0.1° |
| B01 | C10 | C11 | C06 | 179.5° | 179.9° |
| B01 | C10 | C11 | C12 | 179.5° | 180.0° |
| B01 | C10 | C06 | C05 | 179.1° | 180.0° |
| B01 | C10 | C06 | H4 | 0.9° | 0.1° |
| C10 | B01 | O2 | O1 | 132.1° | 121.7° |
| C10 | B01 | O2 | H12 | 90.0° | 180.0° |
| C10 | B01 | O1 | H14 | 66.3° | 180.0° |
| O08 | C07 | C11 | C10 | 179.9° | 180.0° |
| O08 | C07 | C11 | C12 | 0.1° | 0.1° |
| C07 | C11 | C10 | C12 | 179.8° | 179.9° |
| C07 | C11 | C10 | C06 | 179.8° | 180.0° |
| C07 | C11 | C12 | C13 | 179.8° | 179.9° |
| C07 | C11 | C12 | H7 | 0.1° | 0.1° |
| C11 | C10 | C06 | C05 | 0.2° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C06 | H4 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C11 | C10 | B01 | O2 | 72.4° | 119.1° |
| C11 | C10 | B01 | O1 | 115.8° | 119.1° |
| C06 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C06 | C05 | H4 | 180.0° | 179.9° |
| C10 | C06 | C05 | C13 | 0.5° | 0.1° |
| C10 | C06 | C05 | H3 | 179.5° | 180.0° |
| C06 | C10 | B01 | O2 | 106.9° | 61.0° |
| C06 | C10 | B01 | O1 | 63.6° | 60.8° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C05 | 0.4° | 0.0° |
| C11 | C12 | C13 | C09 | 179.7° | 180.0° |
| C06 | C05 | C13 | C12 | 0.6° | 0.1° |
| C06 | C05 | C13 | H3 | 180.0° | 179.9° |
| C06 | C05 | C13 | C09 | 180.0° | 180.0° |
| C12 | C13 | C05 | C09 | 179.4° | 179.9° |
| C12 | C13 | C09 | C08 | 12.1° | 180.0° |
| C12 | C13 | C05 | H3 | 179.4° | 180.0° |
| C12 | C13 | C09 | H6 | 167.9° | 0.0° |
| C05 | C13 | C09 | C08 | 168.6° | 0.0° |
| C13 | C05 | C06 | H4 | 179.5° | 180.0° |
| C05 | C13 | C09 | H6 | 11.4° | 180.0° |
| C05 | C13 | C12 | H7 | 179.6° | 180.0° |
| C13 | C09 | C08 | H6 | 180.0° | 180.0° |
| C13 | C09 | C08 | C04 | 179.8° | 180.0° |
| C09 | C13 | C05 | H3 | 0.0° | 0.1° |
| C13 | C09 | C08 | H5 | 0.2° | 0.0° |
| C09 | C13 | C12 | H7 | 0.3° | 0.0° |
| C09 | C08 | C04 | H5 | 180.0° | 180.0° |
| C09 | C08 | C04 | C14 | 44.9° | 0.0° |
| C09 | C08 | C04 | C03 | 134.4° | 180.0° |
| C08 | C04 | C14 | C03 | 179.3° | 180.0° |
| C08 | C04 | C14 | C15 | 179.6° | 180.0° |
| C08 | C04 | C03 | C02 | 179.6° | 180.0° |
| C08 | C04 | C03 | H2 | 0.4° | 0.0° |
| C04 | C08 | C09 | H6 | 0.2° | 0.0° |
| C08 | C04 | C14 | H8 | 0.3° | 0.0° |
| C04 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C14 | C15 | C01 | 0.1° | 0.0° |
| C14 | C04 | C03 | H2 | 179.7° | 180.0° |
| C14 | C04 | C08 | H5 | 135.1° | 180.0° |
| C04 | C14 | C15 | H9 | 179.9° | 180.0° |
| C03 | C04 | C14 | C15 | 0.3° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | C16 | 180.0° | 179.9° |
| C03 | C04 | C08 | H5 | 45.6° | 0.0° |
| C03 | C04 | C14 | H8 | 179.7° | 180.0° |
| C14 | C15 | C01 | H9 | 180.0° | 180.0° |
| C14 | C15 | C01 | C02 | 0.1° | 0.0° |
| C14 | C15 | C01 | B02 | 180.0° | 179.9° |
| C03 | C02 | C01 | C15 | 0.1° | 0.0° |
| C03 | C02 | C01 | C16 | 179.9° | 180.0° |
| C03 | C02 | C01 | B02 | 180.0° | 180.0° |
| C03 | C02 | C16 | O04 | 0.1° | 0.0° |
| C03 | C02 | C16 | O07 | 179.9° | 180.0° |
| C15 | C01 | C02 | B02 | 179.9° | 180.0° |
| C15 | C01 | C02 | C16 | 179.8° | 180.0° |
| C15 | C01 | B02 | O07 | 179.8° | 180.0° |
| C15 | C01 | B02 | O01 | 62.9° | 60.9° |
| C15 | C01 | B02 | O02 | 63.0° | 60.9° |
| C01 | C15 | C14 | H8 | 179.9° | 180.0° |
| C01 | C02 | C16 | O04 | 180.0° | 180.0° |
| C01 | C02 | C16 | O07 | 0.0° | 0.0° |
| C02 | C01 | B02 | O07 | 0.1° | 0.0° |
| C02 | C01 | B02 | O01 | 117.0° | 119.1° |
| C02 | C01 | B02 | O02 | 117.1° | 119.1° |
| C01 | C02 | C03 | H2 | 179.9° | 180.0° |
| C02 | C01 | C15 | H9 | 179.9° | 180.0° |
| C16 | C02 | C01 | B02 | 0.1° | 0.0° |
| C02 | C16 | O04 | O07 | 180.0° | 180.0° |
| C02 | C16 | O07 | B02 | 0.1° | 0.0° |
| C16 | C02 | C03 | H2 | 0.0° | 0.1° |
| C01 | B02 | O07 | C16 | 0.1° | 0.0° |
| C01 | B02 | O07 | O01 | 122.7° | 119.1° |
| C01 | B02 | O07 | O02 | 123.4° | 119.1° |
| C01 | B02 | O01 | O02 | 131.5° | 121.7° |
| B02 | C01 | C15 | H9 | 0.0° | 0.1° |
| C01 | B02 | O02 | H11 | 180.0° | 179.0° |
| C01 | B02 | O01 | H1 | 180.0° | 179.0° |
| O04 | C16 | O07 | B02 | 179.9° | 179.9° |
| C16 | O07 | B02 | O01 | 122.8° | 119.1° |
| C16 | O07 | B02 | O02 | 123.2° | 119.1° |
| O07 | B02 | O01 | O02 | 115.7° | 121.7° |
| O07 | B02 | O02 | H11 | 66.8° | 62.4° |
| O07 | B02 | O01 | H1 | 67.2° | 62.4° |
| O01 | B02 | O02 | H11 | 48.8° | 59.3° |
| O02 | B02 | O01 | H1 | 48.5° | 59.3° |
| H3 | C05 | C06 | H4 | 0.5° | 0.0° |
| H5 | C08 | C09 | H6 | 179.8° | 180.0° |
| H8 | C14 | C15 | H9 | 0.1° | 0.0° |
| O2 | B01 | O1 | H14 | 110.1° | 58.3° |
| O1 | B01 | O2 | H12 | 90.0° | 58.3° |
