C6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | B02 | sing | 1.42Å | 1.45Å | |
| B02 | O03 | sing | 1.42Å | 1.42Å | |
| B02 | C07 | sing | 1.58Å | 1.63Å | |
| O03 | C04 | sing | 1.36Å | 1.45Å | |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.54Å | 1.50Å | |
| C07 | N08 | sing | 1.46Å | 1.45Å | |
| N08 | C09 | sing | 1.35Å | 1.44Å | |
| C09 | O10 | doub | 1.21Å | 1.23Å | |
| C09 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.50Å | |
| C21 | O22 | doub | 1.21Å | 1.24Å | |
| C21 | O23 | sing | 1.35Å | 1.25Å | |
| O01 | H01 | sing | 0.97Å | 0.95Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N08 | H08 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | B02 | O03 | 107.2° | 121.7° |
| O01 | B02 | C07 | 117.7° | 121.7° |
| B02 | O01 | H01 | 109.5° | 114.0° |
| O03 | B02 | C07 | 113.4° | 116.5° |
| B02 | O03 | C04 | 115.1° | 114.9° |
| B02 | C07 | C06 | 112.5° | 106.6° |
| B02 | C07 | N08 | 107.8° | 110.0° |
| B02 | C07 | H07 | 108.8° | 110.0° |
| O03 | C04 | C05 | 119.1° | 123.9° |
| O03 | C04 | C20 | 118.7° | 116.7° |
| C05 | C04 | C20 | 122.1° | 119.5° |
| C04 | C05 | C06 | 116.6° | 123.4° |
| C04 | C05 | C17 | 118.2° | 119.6° |
| C04 | C20 | C19 | 120.8° | 120.2° |
| C04 | C20 | C21 | 114.7° | 119.9° |
| C06 | C05 | C17 | 125.2° | 117.0° |
| C05 | C06 | C07 | 106.5° | 110.3° |
| C05 | C06 | H061 | 110.2° | 109.4° |
| C05 | C06 | H062 | 110.2° | 109.3° |
| C05 | C17 | C18 | 120.0° | 121.1° |
| C05 | C17 | H17 | 120.0° | 119.4° |
| C06 | C07 | N08 | 105.8° | 110.1° |
| C06 | C07 | H07 | 110.6° | 110.2° |
| C07 | C06 | H061 | 110.2° | 109.4° |
| C07 | C06 | H062 | 110.2° | 109.2° |
| C07 | N08 | C09 | 119.9° | 120.0° |
| N08 | C07 | H07 | 111.3° | 110.0° |
| C07 | N08 | H08 | 120.0° | 120.0° |
| N08 | C09 | O10 | 119.7° | 120.0° |
| N08 | C09 | C11 | 116.9° | 120.0° |
| C09 | N08 | H08 | 120.1° | 120.0° |
| O10 | C09 | C11 | 123.4° | 120.0° |
| C09 | C11 | C12 | 110.8° | 109.4° |
| C09 | C11 | C16 | 109.6° | 109.4° |
| C09 | C11 | H11 | 108.1° | 109.5° |
| C12 | C11 | C16 | 111.5° | 109.5° |
| C11 | C12 | C13 | 110.1° | 109.4° |
| C12 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | H121 | 109.3° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C11 | C16 | C15 | 112.0° | 109.4° |
| C16 | C11 | H11 | 108.4° | 109.5° |
| C11 | C16 | H161 | 108.8° | 109.5° |
| C11 | C16 | H162 | 108.8° | 109.5° |
| C12 | C13 | C14 | 112.6° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C12 | C13 | H131 | 108.7° | 109.5° |
| C12 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | C15 | 113.6° | 109.5° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.4° |
| C13 | C14 | H141 | 108.4° | 109.5° |
| C13 | C14 | H142 | 108.4° | 109.5° |
| C14 | C15 | C16 | 112.6° | 109.5° |
| C15 | C14 | H141 | 108.4° | 109.5° |
| C15 | C14 | H142 | 108.4° | 109.4° |
| C14 | C15 | H151 | 108.7° | 109.5° |
| C14 | C15 | H152 | 108.7° | 109.5° |
| C15 | C16 | H161 | 108.8° | 109.5° |
| C15 | C16 | H162 | 108.8° | 109.4° |
| C16 | C15 | H151 | 108.7° | 109.4° |
| C16 | C15 | H152 | 108.7° | 109.4° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C18 | C17 | H17 | 120.0° | 119.4° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | C20 | 118.0° | 119.6° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | H19 | 121.0° | 120.2° |
| C19 | C20 | C21 | 124.4° | 119.9° |
| C20 | C19 | H19 | 121.0° | 120.2° |
| C20 | C21 | O22 | 120.4° | 120.1° |
| C20 | C21 | O23 | 119.2° | 120.0° |
| O22 | C21 | O23 | 120.4° | 120.0° |
| C21 | O23 | H23 | 109.5° | 116.9° |
| H061 | C06 | H062 | 109.5° | 109.2° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | B02 | O03 | C07 | 131.6° | 179.7° |
| O01 | B02 | O03 | C04 | 97.0° | 140.0° |
| O01 | B02 | C07 | C06 | 141.4° | 122.7° |
| O01 | B02 | C07 | N08 | 25.1° | 3.4° |
| O01 | B02 | C07 | H07 | 95.8° | 117.9° |
| B02 | O03 | C04 | C05 | 44.8° | 10.7° |
| B02 | O03 | C04 | C20 | 134.4° | 169.4° |
| O03 | B02 | C07 | C06 | 15.1° | 57.5° |
| O03 | B02 | C07 | N08 | 101.1° | 176.8° |
| O03 | B02 | O01 | H01 | 0.0° | 0.0° |
| O03 | B02 | C07 | H07 | 138.0° | 61.8° |
| C07 | B02 | O03 | C04 | 34.7° | 40.2° |
| B02 | C07 | C06 | C05 | 53.9° | 43.5° |
| B02 | C07 | C06 | N08 | 117.5° | 119.2° |
| B02 | C07 | C06 | H07 | 121.9° | 119.3° |
| B02 | C07 | N08 | H07 | 119.3° | 121.3° |
| B02 | C07 | N08 | C09 | 160.6° | 105.0° |
| C07 | B02 | O01 | H01 | 129.2° | 179.7° |
| B02 | C07 | C06 | H061 | 173.4° | 76.8° |
| B02 | C07 | C06 | H062 | 65.6° | 163.7° |
| B02 | C07 | N08 | H08 | 19.5° | 75.0° |
| O03 | C04 | C05 | C20 | 179.2° | 179.9° |
| O03 | C04 | C05 | C06 | 0.4° | 1.1° |
| O03 | C04 | C05 | C17 | 179.3° | 179.2° |
| O03 | C04 | C20 | C19 | 180.0° | 179.5° |
| O03 | C04 | C20 | C21 | 1.5° | 0.6° |
| C04 | C05 | C06 | C17 | 178.8° | 179.6° |
| C04 | C05 | C06 | C07 | 48.2° | 20.4° |
| C04 | C05 | C17 | C18 | 0.4° | 0.5° |
| C05 | C04 | C20 | C19 | 0.8° | 0.4° |
| C05 | C04 | C20 | C21 | 179.3° | 179.5° |
| C04 | C05 | C06 | H061 | 167.7° | 99.9° |
| C04 | C05 | C06 | H062 | 71.3° | 140.5° |
| C04 | C05 | C17 | H17 | 179.6° | 179.5° |
| C20 | C04 | C05 | C06 | 178.8° | 179.0° |
| C20 | C04 | C05 | C17 | 0.1° | 0.7° |
| C04 | C20 | C19 | C18 | 0.9° | 0.1° |
| C04 | C20 | C19 | C21 | 178.4° | 179.9° |
| C04 | C20 | C21 | O22 | 143.3° | 0.0° |
| C04 | C20 | C21 | O23 | 37.2° | 180.0° |
| C04 | C20 | C19 | H19 | 179.1° | 180.0° |
| C05 | C06 | C07 | H061 | 119.6° | 120.4° |
| C05 | C06 | C07 | H062 | 119.5° | 120.2° |
| C05 | C06 | C07 | N08 | 63.6° | 162.8° |
| C06 | C05 | C17 | C18 | 179.2° | 179.2° |
| C05 | C06 | C07 | H07 | 175.8° | 75.7° |
| C05 | C06 | H061 | H062 | 121.3° | 119.6° |
| C06 | C05 | C17 | H17 | 0.8° | 0.9° |
| C17 | C05 | C06 | C07 | 130.6° | 159.9° |
| C05 | C17 | C18 | H17 | 180.0° | 179.9° |
| C05 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C05 | C06 | H061 | 11.1° | 79.7° |
| C17 | C05 | C06 | H062 | 109.8° | 39.8° |
| C05 | C17 | C18 | H18 | 179.7° | 179.9° |
| C06 | C07 | N08 | H07 | 120.1° | 121.6° |
| C06 | C07 | N08 | C09 | 78.8° | 137.8° |
| C07 | C06 | H061 | H062 | 121.4° | 119.5° |
| C06 | C07 | N08 | H08 | 101.2° | 42.1° |
| C07 | N08 | C09 | H08 | 180.0° | 179.9° |
| C07 | N08 | C09 | O10 | 1.9° | 0.1° |
| C07 | N08 | C09 | C11 | 179.2° | 180.0° |
| N08 | C07 | C06 | H061 | 55.9° | 42.4° |
| N08 | C07 | C06 | H062 | 176.9° | 77.0° |
| N08 | C09 | O10 | C11 | 178.8° | 179.9° |
| N08 | C09 | C11 | C12 | 161.4° | 180.0° |
| N08 | C09 | C11 | C16 | 75.2° | 60.0° |
| C09 | N08 | C07 | H07 | 41.3° | 16.2° |
| N08 | C09 | C11 | H11 | 42.7° | 59.9° |
| O10 | C09 | C11 | C12 | 17.4° | 0.1° |
| O10 | C09 | C11 | C16 | 106.0° | 120.1° |
| O10 | C09 | N08 | H08 | 178.1° | 180.0° |
| O10 | C09 | C11 | H11 | 136.1° | 120.0° |
| C09 | C11 | C12 | C16 | 122.3° | 119.9° |
| C09 | C11 | C12 | H11 | 118.4° | 120.0° |
| C09 | C11 | C16 | H11 | 117.7° | 120.0° |
| C09 | C11 | C12 | C13 | 179.1° | 180.0° |
| C09 | C11 | C16 | C15 | 177.9° | 180.0° |
| C11 | C09 | N08 | H08 | 0.8° | 0.1° |
| C09 | C11 | C12 | H121 | 59.1° | 60.0° |
| C09 | C11 | C12 | H122 | 60.7° | 60.0° |
| C09 | C11 | C16 | H161 | 61.7° | 60.0° |
| C09 | C11 | C16 | H162 | 57.5° | 60.0° |
| C12 | C11 | C16 | H11 | 119.3° | 120.1° |
| C11 | C12 | C13 | H121 | 120.1° | 120.0° |
| C11 | C12 | C13 | H122 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 55.1° | 60.0° |
| C12 | C11 | C16 | C15 | 54.9° | 60.0° |
| C11 | C12 | H121 | H122 | 119.7° | 120.0° |
| C12 | C11 | C16 | H161 | 175.3° | 180.0° |
| C12 | C11 | C16 | H162 | 65.5° | 59.9° |
| C11 | C12 | C13 | H131 | 175.5° | 180.0° |
| C11 | C12 | C13 | H132 | 65.4° | 60.0° |
| C16 | C11 | C12 | C13 | 56.9° | 60.0° |
| C11 | C16 | C15 | C14 | 50.1° | 60.0° |
| C11 | C16 | C15 | H161 | 120.4° | 120.0° |
| C11 | C16 | C15 | H162 | 120.4° | 120.0° |
| C16 | C11 | C12 | H121 | 63.2° | 59.9° |
| C16 | C11 | C12 | H122 | 177.0° | 180.0° |
| C11 | C16 | H161 | H162 | 118.9° | 120.1° |
| C11 | C16 | C15 | H151 | 170.6° | 180.0° |
| C11 | C16 | C15 | H152 | 70.4° | 60.1° |
| C12 | C13 | C14 | H131 | 120.4° | 120.0° |
| C12 | C13 | C14 | H132 | 120.5° | 120.0° |
| C12 | C13 | C14 | C15 | 51.6° | 60.0° |
| C13 | C12 | C11 | H11 | 62.4° | 60.0° |
| C13 | C12 | H121 | H122 | 119.7° | 120.0° |
| C12 | C13 | H131 | H132 | 118.5° | 120.1° |
| C12 | C13 | C14 | H141 | 69.0° | 60.0° |
| C12 | C13 | C14 | H142 | 172.2° | 180.0° |
| C13 | C14 | C15 | H141 | 120.6° | 120.0° |
| C13 | C14 | C15 | H142 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 48.6° | 60.0° |
| C14 | C13 | C12 | H121 | 65.0° | 60.0° |
| C14 | C13 | C12 | H122 | 175.2° | 180.0° |
| C14 | C13 | H131 | H132 | 118.6° | 119.9° |
| C13 | C14 | H141 | H142 | 118.2° | 120.0° |
| C13 | C14 | C15 | H151 | 169.0° | 180.0° |
| C13 | C14 | C15 | H152 | 71.9° | 60.0° |
| C14 | C15 | C16 | H151 | 120.5° | 120.1° |
| C14 | C15 | C16 | H152 | 120.5° | 120.0° |
| C14 | C15 | C16 | H161 | 170.5° | 180.0° |
| C14 | C15 | C16 | H162 | 70.3° | 60.0° |
| C15 | C14 | C13 | H131 | 172.0° | 179.9° |
| C15 | C14 | C13 | H132 | 68.9° | 60.0° |
| C15 | C14 | H141 | H142 | 118.1° | 120.0° |
| C14 | C15 | H151 | H152 | 118.6° | 120.1° |
| C15 | C16 | C11 | H11 | 64.4° | 60.1° |
| C15 | C16 | H161 | H162 | 118.8° | 120.0° |
| C16 | C15 | C14 | H141 | 72.0° | 60.0° |
| C16 | C15 | C14 | H142 | 169.2° | 180.0° |
| C16 | C15 | H151 | H152 | 118.6° | 119.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C17 | C18 | C19 | H19 | 179.6° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.3° | 180.0° |
| C19 | C18 | C17 | H17 | 179.7° | 179.9° |
| C19 | C20 | C21 | O22 | 38.2° | 179.9° |
| C19 | C20 | C21 | O23 | 141.2° | 0.1° |
| C20 | C19 | C18 | H18 | 179.7° | 179.7° |
| C20 | C21 | O22 | O23 | 179.5° | 180.0° |
| C21 | C20 | C19 | H19 | 0.7° | 0.1° |
| C20 | C21 | O23 | H23 | 179.5° | 180.0° |
| O22 | C21 | O23 | H23 | 0.0° | 0.0° |
| H07 | C07 | C06 | H061 | 64.6° | 163.9° |
| H07 | C07 | C06 | H062 | 56.3° | 44.5° |
| H07 | C07 | N08 | H08 | 138.7° | 163.7° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H11 | C11 | C12 | H121 | 177.5° | 180.0° |
| H11 | C11 | C12 | H122 | 57.7° | 60.0° |
| H11 | C11 | C16 | H161 | 56.0° | 59.9° |
| H11 | C11 | C16 | H162 | 175.2° | 180.0° |
| H121 | C12 | C13 | H131 | 55.4° | 60.0° |
| H121 | C12 | C13 | H132 | 174.5° | 180.0° |
| H122 | C12 | C13 | H131 | 64.4° | 60.0° |
| H122 | C12 | C13 | H132 | 54.7° | 60.0° |
| H161 | C16 | C15 | H151 | 69.1° | 60.0° |
| H161 | C16 | C15 | H152 | 50.0° | 59.9° |
| H162 | C16 | C15 | H151 | 50.2° | 60.1° |
| H162 | C16 | C15 | H152 | 169.2° | 180.0° |
| H131 | C13 | C14 | H141 | 51.4° | 60.0° |
| H131 | C13 | C14 | H142 | 67.4° | 60.0° |
| H132 | C13 | C14 | H141 | 170.5° | 180.0° |
| H132 | C13 | C14 | H142 | 51.7° | 60.0° |
| H141 | C14 | C15 | H151 | 48.4° | 60.0° |
| H141 | C14 | C15 | H152 | 167.5° | 180.0° |
| H142 | C14 | C15 | H151 | 70.3° | 60.0° |
| H142 | C14 | C15 | H152 | 48.7° | 60.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.3° |
