S0O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C13 | sing | 1.38Å | 1.45Å | |
| S11 | C10 | sing | 1.71Å | 1.63Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.62Å | Aromatic |
| C10 | C09 | doub | 1.35Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.52Å | |
| C13 | N15 | doub | 1.31Å | 1.26Å | |
| C12 | C16 | doub | 1.35Å | 1.42Å | Aromatic |
| C09 | C16 | sing | 1.39Å | 1.52Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.52Å | |
| C17 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.47Å | |
| N05 | C04 | sing | 1.35Å | 1.47Å | |
| C04 | O20 | doub | 1.21Å | 1.18Å | |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O21 | sing | 1.43Å | 1.42Å | |
| O21 | C22 | sing | 1.36Å | 1.41Å | |
| C27 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 121.0° | 120.0° |
| N14 | C13 | N15 | 121.7° | 120.0° |
| C13 | N14 | H142 | 120.0° | 120.0° |
| C13 | N14 | H141 | 120.0° | 120.0° |
| C10 | S11 | C12 | 101.0° | 91.7° |
| S11 | C10 | C09 | 108.7° | 110.7° |
| S11 | C10 | H101 | 125.7° | 124.7° |
| S11 | C12 | C13 | 128.6° | 125.2° |
| S11 | C12 | C16 | 109.9° | 109.6° |
| C10 | C09 | C16 | 110.7° | 114.5° |
| C10 | C09 | C08 | 128.4° | 122.8° |
| C09 | C10 | H101 | 125.6° | 124.6° |
| C12 | C13 | N15 | 117.3° | 120.0° |
| C13 | C12 | C16 | 121.5° | 125.2° |
| C13 | N15 | H151 | 112.0° | 120.1° |
| C12 | C16 | C09 | 109.8° | 113.5° |
| C12 | C16 | H161 | 125.1° | 123.2° |
| C16 | C09 | C08 | 120.9° | 122.7° |
| C09 | C16 | H161 | 125.1° | 123.3° |
| C09 | C08 | C17 | 123.2° | 120.1° |
| C09 | C08 | C07 | 116.5° | 120.1° |
| C08 | C17 | C18 | 119.0° | 120.0° |
| C17 | C08 | C07 | 120.3° | 119.8° |
| C08 | C17 | H171 | 120.5° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.2° |
| C18 | C17 | H171 | 120.5° | 120.0° |
| C17 | C18 | H181 | 119.6° | 119.9° |
| C08 | C07 | C06 | 121.7° | 119.8° |
| C08 | C07 | H071 | 119.1° | 120.0° |
| C18 | C19 | C06 | 119.7° | 120.2° |
| C18 | C19 | H191 | 120.1° | 119.9° |
| C19 | C18 | H181 | 119.7° | 119.9° |
| C07 | C06 | C19 | 118.6° | 119.9° |
| C07 | C06 | N05 | 111.5° | 120.0° |
| C06 | C07 | H071 | 119.1° | 120.1° |
| C19 | C06 | N05 | 129.9° | 120.0° |
| C06 | C19 | H191 | 120.2° | 119.9° |
| C06 | N05 | C04 | 135.4° | 120.0° |
| C06 | N05 | H051 | 112.3° | 120.0° |
| N05 | C04 | O20 | 113.5° | 120.0° |
| N05 | C04 | C02 | 133.7° | 120.0° |
| C04 | N05 | H051 | 112.3° | 120.0° |
| O20 | C04 | C02 | 112.9° | 120.0° |
| C04 | C02 | C01 | 117.2° | 109.5° |
| C04 | C02 | C03 | 107.7° | 109.4° |
| C04 | C02 | O21 | 103.0° | 109.4° |
| C01 | C02 | C03 | 108.3° | 109.5° |
| C01 | C02 | O21 | 111.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C03 | C02 | O21 | 108.8° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | O21 | C22 | 114.1° | 117.0° |
| O21 | C22 | C27 | 118.6° | 120.1° |
| O21 | C22 | C23 | 120.3° | 120.1° |
| C22 | C27 | C26 | 119.6° | 120.0° |
| C27 | C22 | C23 | 121.0° | 119.9° |
| C22 | C27 | H271 | 120.2° | 120.0° |
| C27 | C26 | C25 | 119.8° | 120.0° |
| C27 | C26 | H261 | 120.1° | 120.0° |
| C26 | C27 | H271 | 120.2° | 120.0° |
| C22 | C23 | C24 | 118.8° | 119.9° |
| C22 | C23 | H231 | 120.6° | 120.0° |
| C26 | C25 | C24 | 120.7° | 120.1° |
| C26 | C25 | H251 | 119.7° | 120.0° |
| C25 | C26 | H261 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C24 | C23 | H231 | 120.6° | 120.0° |
| C23 | C24 | H241 | 119.9° | 119.9° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 119.6° | 119.9° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H142 | N14 | H141 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | S11 | 9.6° | 0.5° |
| N14 | C13 | C12 | N15 | 178.4° | 179.8° |
| N14 | C13 | C12 | C16 | 170.7° | 179.7° |
| C13 | N14 | H142 | H141 | 179.9° | 179.9° |
| N14 | C13 | N15 | H151 | 178.4° | 179.7° |
| S11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C10 | S11 | C12 | C13 | 179.8° | 179.9° |
| C10 | S11 | C12 | C16 | 0.5° | 0.3° |
| S11 | C10 | C09 | C16 | 0.3° | 0.2° |
| S11 | C10 | C09 | C08 | 179.7° | 179.7° |
| C12 | S11 | C10 | C09 | 0.5° | 0.3° |
| S11 | C12 | C13 | C16 | 179.6° | 179.8° |
| S11 | C12 | C13 | N15 | 172.0° | 179.7° |
| S11 | C12 | C16 | C09 | 0.3° | 0.2° |
| C12 | S11 | C10 | H101 | 179.5° | 179.9° |
| S11 | C12 | C16 | H161 | 179.7° | 179.8° |
| C10 | C09 | C16 | C12 | 0.0° | 0.0° |
| C10 | C09 | C16 | C08 | 179.9° | 179.9° |
| C10 | C09 | C08 | C17 | 3.8° | 179.9° |
| C10 | C09 | C08 | C07 | 176.6° | 0.0° |
| C10 | C09 | C16 | H161 | 180.0° | 180.0° |
| C13 | C12 | C16 | C09 | 180.0° | 179.9° |
| C13 | C12 | C16 | H161 | 0.0° | 0.1° |
| C12 | C13 | N14 | H142 | 178.3° | 0.1° |
| C12 | C13 | N15 | H151 | 0.0° | 0.1° |
| C12 | C13 | N14 | H141 | 1.7° | 180.0° |
| N15 | C13 | C12 | C16 | 7.6° | 0.1° |
| N15 | C13 | N14 | H142 | 0.0° | 179.7° |
| N15 | C13 | N14 | H141 | 180.0° | 0.2° |
| C12 | C16 | C09 | H161 | 180.0° | 180.0° |
| C12 | C16 | C09 | C08 | 179.9° | 179.9° |
| C16 | C09 | C08 | C17 | 176.1° | 0.0° |
| C16 | C09 | C08 | C07 | 3.5° | 179.9° |
| C16 | C09 | C10 | H101 | 179.6° | 180.0° |
| C09 | C08 | C17 | C07 | 179.6° | 180.0° |
| C09 | C08 | C17 | C18 | 179.7° | 179.7° |
| C09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C08 | C09 | C10 | H101 | 0.3° | 0.1° |
| C09 | C08 | C07 | H071 | 0.3° | 0.0° |
| C08 | C09 | C16 | H161 | 0.0° | 0.0° |
| C09 | C08 | C17 | H171 | 0.3° | 0.1° |
| C08 | C17 | C18 | H171 | 180.0° | 179.6° |
| C08 | C17 | C18 | C19 | 0.1° | 0.6° |
| C17 | C08 | C07 | C06 | 0.7° | 0.1° |
| C17 | C08 | C07 | H071 | 179.3° | 180.0° |
| C08 | C17 | C18 | H181 | 179.9° | 180.0° |
| C18 | C17 | C08 | C07 | 0.1° | 0.4° |
| C17 | C18 | C19 | H181 | 180.0° | 179.4° |
| C17 | C18 | C19 | C06 | 0.7° | 0.6° |
| C17 | C18 | C19 | H191 | 179.3° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C19 | 1.2° | 0.0° |
| C08 | C07 | C06 | N05 | 179.8° | 180.0° |
| C07 | C08 | C17 | H171 | 179.9° | 180.0° |
| C18 | C19 | C06 | C07 | 1.2° | 0.3° |
| C18 | C19 | C06 | H191 | 180.0° | 179.7° |
| C18 | C19 | C06 | N05 | 179.5° | 179.7° |
| C19 | C18 | C17 | H171 | 179.9° | 179.8° |
| C07 | C06 | C19 | N05 | 178.3° | 180.0° |
| C07 | C06 | N05 | C04 | 174.5° | 143.5° |
| C07 | C06 | C19 | H191 | 178.8° | 180.0° |
| C07 | C06 | N05 | H051 | 5.5° | 36.6° |
| C19 | C06 | N05 | C04 | 7.1° | 36.5° |
| C19 | C06 | C07 | H071 | 178.8° | 180.0° |
| C06 | C19 | C18 | H181 | 179.3° | 180.0° |
| C19 | C06 | N05 | H051 | 172.9° | 143.5° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | O20 | 179.8° | 4.2° |
| C06 | N05 | C04 | C02 | 0.5° | 175.8° |
| N05 | C06 | C19 | H191 | 0.5° | 0.0° |
| N05 | C06 | C07 | H071 | 0.2° | 0.1° |
| N05 | C04 | O20 | C02 | 179.8° | 180.0° |
| N05 | C04 | C02 | C01 | 18.6° | 60.0° |
| N05 | C04 | C02 | C03 | 103.8° | 60.0° |
| N05 | C04 | C02 | O21 | 141.3° | 180.0° |
| O20 | C04 | C02 | C01 | 161.1° | 120.0° |
| O20 | C04 | C02 | C03 | 76.5° | 120.0° |
| O20 | C04 | C02 | O21 | 38.4° | 0.0° |
| O20 | C04 | N05 | H051 | 0.2° | 175.8° |
| C04 | C02 | C01 | C03 | 122.1° | 120.0° |
| C04 | C02 | C01 | O21 | 118.3° | 120.0° |
| C04 | C02 | C03 | O21 | 111.0° | 119.9° |
| C04 | C02 | O21 | C22 | 94.4° | 59.7° |
| C04 | C02 | C01 | H011 | 180.0° | 55.0° |
| C04 | C02 | C01 | H013 | 60.0° | 65.0° |
| C04 | C02 | C01 | H012 | 60.0° | 175.1° |
| C04 | C02 | C03 | H033 | 180.0° | 61.9° |
| C04 | C02 | C03 | H031 | 60.0° | 58.1° |
| C04 | C02 | C03 | H032 | 60.0° | 178.1° |
| C02 | C04 | N05 | H051 | 179.5° | 4.2° |
| C01 | C02 | C03 | O21 | 121.3° | 120.1° |
| C01 | C02 | O21 | C22 | 32.1° | 179.7° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 52.3° | 58.1° |
| C01 | C02 | C03 | H031 | 67.7° | 178.1° |
| C01 | C02 | C03 | H032 | 172.3° | 61.9° |
| C03 | C02 | O21 | C22 | 151.5° | 60.2° |
| C03 | C02 | C01 | H011 | 57.9° | 175.0° |
| C03 | C02 | C01 | H013 | 177.9° | 55.0° |
| C03 | C02 | C01 | H012 | 62.1° | 65.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H032 | 120.0° | 119.9° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | O21 | C22 | C27 | 76.2° | 5.5° |
| C02 | O21 | C22 | C23 | 102.7° | 174.2° |
| O21 | C02 | C01 | H011 | 61.7° | 65.0° |
| O21 | C02 | C01 | H013 | 58.3° | 175.0° |
| O21 | C02 | C01 | H012 | 178.3° | 55.1° |
| O21 | C02 | C03 | H033 | 69.0° | 178.1° |
| O21 | C02 | C03 | H031 | 171.0° | 61.9° |
| O21 | C02 | C03 | H032 | 51.0° | 58.2° |
| O21 | C22 | C27 | C23 | 178.9° | 179.8° |
| O21 | C22 | C27 | C26 | 178.8° | 179.8° |
| O21 | C22 | C23 | C24 | 178.3° | 179.7° |
| O21 | C22 | C23 | H231 | 1.7° | 0.3° |
| O21 | C22 | C27 | H271 | 1.2° | 0.3° |
| C22 | C27 | C26 | H271 | 180.0° | 180.0° |
| C22 | C27 | C26 | C25 | 0.6° | 0.0° |
| C27 | C22 | C23 | C24 | 0.6° | 0.0° |
| C27 | C22 | C23 | H231 | 179.4° | 180.0° |
| C22 | C27 | C26 | H261 | 179.5° | 180.0° |
| C26 | C27 | C22 | C23 | 0.1° | 0.0° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.7° | 0.0° |
| C27 | C26 | C25 | H251 | 179.3° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C23 | C22 | C27 | H271 | 179.9° | 179.9° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 179.8° | 180.0° |
| C25 | C26 | C27 | H271 | 179.5° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | H251 | 179.8° | 180.0° |
| C25 | C24 | C23 | H231 | 179.6° | 180.0° |
| C24 | C25 | C26 | H261 | 179.3° | 180.0° |
| H191 | C19 | C18 | H181 | 0.7° | 0.3° |
| H231 | C23 | C24 | H241 | 0.4° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H033 | C03 | H031 | H032 | 120.0° | 120.1° |
| H171 | C17 | C18 | H181 | 0.1° | 0.4° |
| H241 | C24 | C25 | H251 | 0.2° | 0.1° |
| H251 | C25 | C26 | H261 | 0.7° | 0.1° |
| H261 | C26 | C27 | H271 | 0.5° | 0.0° |
