S8O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL28 | C27 | sing | 1.74Å | 1.79Å | |
C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
C27 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
C25 | C24 | doub | 1.39Å | 1.36Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.53Å | 1.52Å | |
C19 | C18 | sing | 1.53Å | 1.55Å | |
C24 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
C24 | O23 | sing | 1.36Å | 1.48Å | |
C20 | C21 | sing | 1.53Å | 1.54Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
O23 | C17 | sing | 1.43Å | 1.43Å | |
C21 | C22 | sing | 1.53Å | 1.55Å | |
C17 | C22 | sing | 1.53Å | 1.53Å | |
C17 | C15 | sing | 1.51Å | 1.57Å | |
C15 | O16 | doub | 1.21Å | 1.20Å | |
C15 | N14 | sing | 1.35Å | 1.46Å | |
N14 | C13 | sing | 1.40Å | 1.48Å | |
C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
C13 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C31 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
C09 | C06 | sing | 1.48Å | 1.51Å | |
C05 | C06 | sing | 1.39Å | 1.52Å | Aromatic |
C05 | C04 | doub | 1.35Å | 1.44Å | Aromatic |
N01 | C02 | sing | 1.38Å | 1.47Å | |
C06 | C07 | doub | 1.35Å | 1.45Å | Aromatic |
C04 | C02 | sing | 1.47Å | 1.51Å | |
C04 | S08 | sing | 1.76Å | 1.64Å | Aromatic |
C02 | N03 | doub | 1.31Å | 1.30Å | |
C07 | S08 | sing | 1.71Å | 1.65Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
N01 | H012 | sing | 0.97Å | 1.00Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL28 | C27 | C26 | 118.6° | 120.0° |
CL28 | C27 | C29 | 119.6° | 120.0° |
C27 | C26 | C25 | 119.3° | 120.1° |
C26 | C27 | C29 | 121.8° | 120.0° |
C27 | C26 | H261 | 120.3° | 120.0° |
C26 | C25 | C24 | 120.5° | 119.9° |
C26 | C25 | H251 | 119.7° | 120.0° |
C25 | C26 | H261 | 120.3° | 119.9° |
C27 | C29 | C30 | 118.3° | 120.1° |
C27 | C29 | H291 | 120.8° | 119.9° |
C25 | C24 | C30 | 119.4° | 120.0° |
C25 | C24 | O23 | 116.0° | 120.0° |
C24 | C25 | H251 | 119.8° | 120.0° |
C29 | C30 | C24 | 120.6° | 119.9° |
C30 | C29 | H291 | 120.9° | 120.0° |
C29 | C30 | H301 | 119.7° | 120.0° |
C20 | C19 | C18 | 116.8° | 109.5° |
C19 | C20 | C21 | 112.7° | 109.5° |
C20 | C19 | H191 | 107.6° | 109.5° |
C20 | C19 | H192 | 107.6° | 109.4° |
C19 | C20 | H202 | 108.7° | 109.5° |
C19 | C20 | H201 | 108.6° | 109.5° |
C19 | C18 | C17 | 113.9° | 109.5° |
C19 | C18 | H181 | 108.4° | 109.5° |
C19 | C18 | H182 | 108.4° | 109.5° |
C18 | C19 | H191 | 107.6° | 109.5° |
C18 | C19 | H192 | 107.6° | 109.5° |
C30 | C24 | O23 | 124.6° | 120.0° |
C24 | C30 | H301 | 119.7° | 120.1° |
C24 | O23 | C17 | 120.8° | 117.0° |
C20 | C21 | C22 | 115.9° | 109.5° |
C21 | C20 | H202 | 108.7° | 109.4° |
C21 | C20 | H201 | 108.7° | 109.5° |
C20 | C21 | H211 | 107.8° | 109.5° |
C20 | C21 | H212 | 107.8° | 109.4° |
C18 | C17 | O23 | 113.7° | 109.5° |
C18 | C17 | C22 | 110.2° | 109.5° |
C18 | C17 | C15 | 110.3° | 109.5° |
C17 | C18 | H181 | 108.4° | 109.5° |
C17 | C18 | H182 | 108.4° | 109.5° |
O23 | C17 | C22 | 104.7° | 109.5° |
O23 | C17 | C15 | 109.4° | 109.5° |
C21 | C22 | C17 | 111.4° | 109.5° |
C22 | C21 | H211 | 107.8° | 109.5° |
C22 | C21 | H212 | 107.8° | 109.5° |
C21 | C22 | H222 | 109.0° | 109.5° |
C21 | C22 | H221 | 109.0° | 109.5° |
C22 | C17 | C15 | 108.3° | 109.5° |
C17 | C22 | H222 | 109.0° | 109.5° |
C17 | C22 | H221 | 109.0° | 109.5° |
C17 | C15 | O16 | 123.1° | 120.0° |
C17 | C15 | N14 | 112.8° | 120.0° |
O16 | C15 | N14 | 124.1° | 120.0° |
C15 | N14 | C13 | 124.8° | 120.0° |
C15 | N14 | H141 | 117.6° | 120.0° |
N14 | C13 | C12 | 116.9° | 120.1° |
N14 | C13 | C31 | 122.6° | 120.0° |
C13 | N14 | H141 | 117.6° | 120.0° |
C12 | C13 | C31 | 120.5° | 119.9° |
C13 | C12 | C11 | 121.0° | 120.2° |
C13 | C12 | H121 | 119.5° | 119.9° |
C13 | C31 | C09 | 117.6° | 119.8° |
C13 | C31 | H311 | 121.2° | 120.1° |
C12 | C11 | C10 | 119.0° | 120.2° |
C11 | C12 | H121 | 119.5° | 119.9° |
C12 | C11 | H111 | 120.5° | 119.9° |
C31 | C09 | C10 | 122.3° | 119.8° |
C31 | C09 | C06 | 119.0° | 120.1° |
C09 | C31 | H311 | 121.2° | 120.1° |
C11 | C10 | C09 | 119.6° | 120.0° |
C11 | C10 | H101 | 120.2° | 120.0° |
C10 | C11 | H111 | 120.5° | 119.8° |
C10 | C09 | C06 | 118.7° | 120.1° |
C09 | C10 | H101 | 120.2° | 120.0° |
C09 | C06 | C05 | 121.4° | 122.7° |
C09 | C06 | C07 | 126.2° | 122.8° |
C06 | C05 | C04 | 108.9° | 113.5° |
C05 | C06 | C07 | 112.4° | 114.5° |
C06 | C05 | H051 | 125.5° | 123.2° |
C05 | C04 | C02 | 122.3° | 125.2° |
C05 | C04 | S08 | 110.4° | 109.6° |
C04 | C05 | H051 | 125.5° | 123.3° |
N01 | C02 | C04 | 117.6° | 120.0° |
N01 | C02 | N03 | 121.7° | 120.0° |
C02 | N01 | H012 | 120.0° | 120.0° |
C02 | N01 | H011 | 120.0° | 120.0° |
C06 | C07 | S08 | 107.5° | 110.7° |
C06 | C07 | H071 | 126.2° | 124.6° |
C02 | C04 | S08 | 127.3° | 125.2° |
C04 | C02 | N03 | 120.6° | 120.0° |
C04 | S08 | C07 | 100.7° | 91.7° |
C02 | N03 | H031 | 112.0° | 120.0° |
S08 | C07 | H071 | 126.2° | 124.7° |
H181 | C18 | H182 | 109.4° | 109.5° |
H191 | C19 | H192 | 109.4° | 109.4° |
H202 | C20 | H201 | 109.4° | 109.4° |
H211 | C21 | H212 | 109.5° | 109.5° |
H222 | C22 | H221 | 109.4° | 109.4° |
H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL28 | C27 | C26 | C29 | 179.4° | 179.9° |
CL28 | C27 | C26 | C25 | 179.5° | 180.0° |
CL28 | C27 | C29 | C30 | 179.0° | 180.0° |
CL28 | C27 | C26 | H261 | 0.5° | 0.1° |
CL28 | C27 | C29 | H291 | 1.0° | 0.0° |
C27 | C26 | C25 | H261 | 180.0° | 180.0° |
C27 | C26 | C25 | C24 | 0.3° | 0.0° |
C26 | C27 | C29 | C30 | 0.4° | 0.1° |
C27 | C26 | C25 | H251 | 179.7° | 180.0° |
C26 | C27 | C29 | H291 | 179.6° | 179.9° |
C25 | C26 | C27 | C29 | 0.1° | 0.1° |
C26 | C25 | C24 | H251 | 180.0° | 180.0° |
C26 | C25 | C24 | C30 | 0.0° | 0.0° |
C26 | C25 | C24 | O23 | 179.7° | 179.7° |
C27 | C29 | C30 | H291 | 180.0° | 180.0° |
C27 | C29 | C30 | C24 | 0.7° | 0.1° |
C29 | C27 | C26 | H261 | 179.9° | 180.0° |
C27 | C29 | C30 | H301 | 179.3° | 179.7° |
C25 | C24 | C30 | C29 | 0.5° | 0.0° |
C25 | C24 | C30 | O23 | 179.7° | 179.8° |
C25 | C24 | O23 | C17 | 176.6° | 7.9° |
C24 | C25 | C26 | H261 | 179.7° | 180.0° |
C25 | C24 | C30 | H301 | 179.5° | 179.8° |
C29 | C30 | C24 | H301 | 180.0° | 179.8° |
C29 | C30 | C24 | O23 | 179.2° | 179.8° |
C20 | C19 | C18 | H191 | 121.1° | 120.0° |
C20 | C19 | C18 | H192 | 121.1° | 120.0° |
C19 | C20 | C21 | H202 | 120.5° | 120.0° |
C19 | C20 | C21 | H201 | 120.5° | 120.1° |
C20 | C19 | C18 | C17 | 45.2° | 60.0° |
C19 | C20 | C21 | C22 | 41.1° | 60.0° |
C20 | C19 | C18 | H181 | 165.9° | 180.0° |
C20 | C19 | C18 | H182 | 75.5° | 60.0° |
C20 | C19 | H191 | H192 | 116.7° | 119.9° |
C19 | C20 | H202 | H201 | 118.5° | 120.0° |
C19 | C20 | C21 | H211 | 162.0° | 180.0° |
C19 | C20 | C21 | H212 | 79.9° | 60.0° |
C18 | C19 | C20 | C21 | 37.4° | 60.0° |
C19 | C18 | C17 | H181 | 120.7° | 120.0° |
C19 | C18 | C17 | H182 | 120.7° | 120.0° |
C19 | C18 | C17 | O23 | 63.4° | 60.0° |
C19 | C18 | C17 | C22 | 53.7° | 60.0° |
C19 | C18 | C17 | C15 | 173.3° | 180.0° |
C19 | C18 | H181 | H182 | 118.0° | 120.0° |
C18 | C19 | H191 | H192 | 116.7° | 120.0° |
C18 | C19 | C20 | H202 | 83.1° | 60.0° |
C18 | C19 | C20 | H201 | 157.9° | 180.0° |
C30 | C24 | O23 | C17 | 3.1° | 172.4° |
C30 | C24 | C25 | H251 | 180.0° | 180.0° |
C24 | C30 | C29 | H291 | 179.3° | 180.0° |
C24 | O23 | C17 | C18 | 65.4° | 61.1° |
C24 | O23 | C17 | C22 | 174.2° | 178.9° |
C24 | O23 | C17 | C15 | 58.4° | 58.9° |
O23 | C24 | C25 | H251 | 0.3° | 0.3° |
O23 | C24 | C30 | H301 | 0.9° | 0.0° |
C20 | C21 | C22 | H211 | 120.9° | 120.1° |
C20 | C21 | C22 | H212 | 120.9° | 120.0° |
C20 | C21 | C22 | C17 | 51.7° | 60.0° |
C21 | C20 | C19 | H191 | 83.7° | 180.0° |
C21 | C20 | C19 | H192 | 158.4° | 60.1° |
C21 | C20 | H202 | H201 | 118.5° | 119.9° |
C20 | C21 | H211 | H212 | 117.1° | 120.0° |
C20 | C21 | C22 | H222 | 68.6° | 60.1° |
C20 | C21 | C22 | H221 | 172.0° | 180.0° |
C18 | C17 | O23 | C22 | 120.3° | 120.0° |
C18 | C17 | O23 | C15 | 123.8° | 120.0° |
C18 | C17 | C22 | C21 | 56.5° | 60.0° |
C18 | C17 | C22 | C15 | 120.8° | 120.0° |
C18 | C17 | C15 | O16 | 14.8° | 13.0° |
C18 | C17 | C15 | N14 | 163.3° | 167.0° |
C17 | C18 | H181 | H182 | 118.0° | 120.0° |
C17 | C18 | C19 | H191 | 75.9° | 180.0° |
C17 | C18 | C19 | H192 | 166.3° | 60.0° |
C18 | C17 | C22 | H222 | 63.8° | 60.0° |
C18 | C17 | C22 | H221 | 176.8° | 180.0° |
O23 | C17 | C22 | C21 | 66.1° | 60.0° |
O23 | C17 | C22 | C15 | 116.6° | 120.0° |
O23 | C17 | C15 | O16 | 140.5° | 133.0° |
O23 | C17 | C15 | N14 | 37.6° | 47.0° |
O23 | C17 | C18 | H181 | 57.3° | 60.0° |
O23 | C17 | C18 | H182 | 175.9° | 180.0° |
O23 | C17 | C22 | H222 | 173.6° | 179.9° |
O23 | C17 | C22 | H221 | 54.2° | 60.0° |
C21 | C22 | C17 | H222 | 120.3° | 120.1° |
C21 | C22 | C17 | H221 | 120.3° | 120.0° |
C21 | C22 | C17 | C15 | 177.3° | 180.0° |
C22 | C21 | C20 | H202 | 79.5° | 60.0° |
C22 | C21 | C20 | H201 | 161.5° | 180.0° |
C22 | C21 | H211 | H212 | 117.1° | 120.0° |
C21 | C22 | H222 | H221 | 119.1° | 120.0° |
C22 | C17 | C15 | O16 | 105.9° | 107.0° |
C22 | C17 | C15 | N14 | 75.9° | 73.0° |
C22 | C17 | C18 | H181 | 174.4° | 180.0° |
C22 | C17 | C18 | H182 | 66.9° | 60.0° |
C17 | C22 | C21 | H211 | 172.7° | 180.0° |
C17 | C22 | C21 | H212 | 69.2° | 60.0° |
C17 | C22 | H222 | H221 | 119.1° | 120.0° |
C17 | C15 | O16 | N14 | 178.0° | 180.0° |
C17 | C15 | N14 | C13 | 179.8° | 174.3° |
C15 | C17 | C18 | H181 | 66.0° | 60.0° |
C15 | C17 | C18 | H182 | 52.7° | 60.0° |
C15 | C17 | C22 | H222 | 57.0° | 60.0° |
C15 | C17 | C22 | H221 | 62.4° | 60.0° |
C17 | C15 | N14 | H141 | 0.2° | 5.7° |
O16 | C15 | N14 | C13 | 2.1° | 5.7° |
O16 | C15 | N14 | H141 | 177.9° | 174.2° |
C15 | N14 | C13 | H141 | 180.0° | 179.9° |
C15 | N14 | C13 | C12 | 156.0° | 27.6° |
C15 | N14 | C13 | C31 | 25.5° | 152.7° |
N14 | C13 | C12 | C31 | 178.5° | 179.7° |
N14 | C13 | C12 | C11 | 179.0° | 180.0° |
N14 | C13 | C31 | C09 | 178.6° | 180.0° |
N14 | C13 | C12 | H121 | 1.0° | 0.0° |
N14 | C13 | C31 | H311 | 1.4° | 0.0° |
C13 | C12 | C11 | H121 | 180.0° | 180.0° |
C12 | C13 | C31 | C09 | 0.2° | 0.3° |
C13 | C12 | C11 | C10 | 0.0° | 0.1° |
C12 | C13 | C31 | H311 | 179.8° | 179.7° |
C13 | C12 | C11 | H111 | 180.0° | 180.0° |
C12 | C13 | N14 | H141 | 24.0° | 152.3° |
C31 | C13 | C12 | C11 | 0.5° | 0.3° |
C13 | C31 | C09 | H311 | 180.0° | 180.0° |
C13 | C31 | C09 | C10 | 0.5° | 0.1° |
C13 | C31 | C09 | C06 | 179.2° | 180.0° |
C31 | C13 | C12 | H121 | 179.5° | 179.7° |
C31 | C13 | N14 | H141 | 154.5° | 27.4° |
C12 | C11 | C10 | H111 | 180.0° | 179.9° |
C12 | C11 | C10 | C09 | 0.7° | 0.2° |
C12 | C11 | C10 | H101 | 179.3° | 180.0° |
C31 | C09 | C10 | C11 | 1.0° | 0.2° |
C31 | C09 | C10 | C06 | 178.7° | 180.0° |
C31 | C09 | C06 | C05 | 11.5° | 180.0° |
C31 | C09 | C06 | C07 | 170.2° | 0.0° |
C31 | C09 | C10 | H101 | 179.0° | 180.0° |
C11 | C10 | C09 | H101 | 180.0° | 179.8° |
C11 | C10 | C09 | C06 | 179.7° | 179.8° |
C10 | C11 | C12 | H121 | 180.0° | 180.0° |
C10 | C09 | C06 | C05 | 167.3° | 0.0° |
C10 | C09 | C06 | C07 | 11.1° | 180.0° |
C10 | C09 | C31 | H311 | 179.5° | 180.0° |
C09 | C10 | C11 | H111 | 179.2° | 179.7° |
C09 | C06 | C05 | C07 | 178.6° | 180.0° |
C09 | C06 | C05 | C04 | 179.2° | 180.0° |
C09 | C06 | C07 | S08 | 178.4° | 179.8° |
C06 | C09 | C10 | H101 | 0.3° | 0.0° |
C06 | C09 | C31 | H311 | 0.8° | 0.0° |
C09 | C06 | C05 | H051 | 0.7° | 0.1° |
C09 | C06 | C07 | H071 | 1.6° | 0.0° |
C06 | C05 | C04 | H051 | 180.0° | 179.9° |
C06 | C05 | C04 | C02 | 179.1° | 180.0° |
C06 | C05 | C04 | S08 | 1.2° | 0.2° |
C05 | C06 | C07 | S08 | 0.1° | 0.3° |
C05 | C06 | C07 | H071 | 179.9° | 180.0° |
C05 | C04 | C02 | N01 | 4.5° | 179.8° |
C04 | C05 | C06 | C07 | 0.7° | 0.0° |
C05 | C04 | C02 | S08 | 179.7° | 179.8° |
C05 | C04 | C02 | N03 | 171.8° | 0.2° |
C05 | C04 | S08 | C07 | 1.1° | 0.3° |
N01 | C02 | C04 | N03 | 176.3° | 180.0° |
N01 | C02 | C04 | S08 | 175.2° | 0.0° |
C02 | N01 | H012 | H011 | 180.0° | 180.0° |
N01 | C02 | N03 | H031 | 176.2° | 180.0° |
C06 | C07 | S08 | C04 | 0.7° | 0.3° |
C06 | C07 | S08 | H071 | 180.0° | 179.8° |
C07 | C06 | C05 | H051 | 179.3° | 179.9° |
C02 | C04 | S08 | C07 | 179.1° | 179.9° |
C02 | C04 | C05 | H051 | 1.0° | 0.1° |
C04 | C02 | N01 | H012 | 176.3° | 180.0° |
C04 | C02 | N03 | H031 | 0.0° | 0.0° |
C04 | C02 | N01 | H011 | 3.7° | 0.0° |
S08 | C04 | C02 | N03 | 8.4° | 180.0° |
S08 | C04 | C05 | H051 | 178.8° | 179.7° |
C04 | S08 | C07 | H071 | 179.3° | 179.9° |
N03 | C02 | N01 | H012 | 0.0° | 0.0° |
N03 | C02 | N01 | H011 | 180.0° | 180.0° |
H101 | C10 | C11 | H111 | 0.8° | 0.1° |
H121 | C12 | C11 | H111 | 0.0° | 0.1° |
H181 | C18 | C19 | H191 | 44.8° | 60.0° |
H181 | C18 | C19 | H192 | 73.0° | 60.0° |
H182 | C18 | C19 | H191 | 163.5° | 60.0° |
H182 | C18 | C19 | H192 | 45.6° | 180.0° |
H191 | C19 | C20 | H202 | 155.8° | 60.0° |
H191 | C19 | C20 | H201 | 36.8° | 59.9° |
H192 | C19 | C20 | H202 | 37.9° | 179.9° |
H192 | C19 | C20 | H201 | 81.0° | 60.0° |
H202 | C20 | C21 | H211 | 41.5° | 60.0° |
H202 | C20 | C21 | H212 | 159.6° | 180.0° |
H201 | C20 | C21 | H211 | 77.5° | 59.9° |
H201 | C20 | C21 | H212 | 40.6° | 60.1° |
H211 | C21 | C22 | H222 | 52.3° | 60.0° |
H211 | C21 | C22 | H221 | 67.0° | 60.0° |
H212 | C21 | C22 | H222 | 170.5° | 180.0° |
H212 | C21 | C22 | H221 | 51.1° | 60.0° |
H251 | C25 | C26 | H261 | 0.3° | 0.0° |
H291 | C29 | C30 | H301 | 0.7° | 0.3° |