SBS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.58Å | |
C01 | NP7 | sing | 1.47Å | 1.48Å | |
C01 | HC11 | sing | 1.09Å | 1.12Å | |
C01 | HC12 | sing | 1.09Å | 1.11Å | |
C02 | C03 | sing | 1.53Å | 1.53Å | |
C02 | C26 | sing | 1.53Å | 1.55Å | |
C02 | HC2 | sing | 1.09Å | 1.12Å | |
C03 | N04 | sing | 1.46Å | 1.53Å | |
C03 | HC31 | sing | 1.09Å | 1.11Å | |
C03 | HC32 | sing | 1.09Å | 1.12Å | |
N04 | C05 | sing | 1.35Å | 1.46Å | |
N04 | HN4 | sing | 0.97Å | 1.02Å | |
C05 | O06 | doub | 1.22Å | 1.24Å | |
C05 | C07 | sing | 1.48Å | 1.42Å | |
C07 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
C07 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
C08 | HC8 | sing | 1.08Å | 1.10Å | |
C09 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
C09 | HC9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
C10 | S13 | sing | 1.76Å | 1.60Å | |
C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.10Å | |
S13 | O14 | doub | 1.42Å | 1.45Å | |
S13 | O15 | doub | 1.42Å | 1.44Å | |
S13 | NP6 | sing | 1.66Å | 1.54Å | |
NP6 | HN61 | sing | 0.97Å | 1.02Å | |
NP6 | HN62 | sing | 0.97Å | 1.02Å | |
NP7 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
NP7 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
C18 | C19 | doub | 1.34Å | 1.51Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.10Å | |
C19 | C25 | sing | 1.46Å | 1.35Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
C20 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
C20 | C25 | sing | 1.41Å | 1.44Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C22 | C23 | doub | 1.39Å | 1.45Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C23 | C24 | sing | 1.37Å | 1.46Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C24 | C25 | doub | 1.40Å | 1.45Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.12Å | |
C26 | H262 | sing | 1.09Å | 1.12Å | |
C26 | H263 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | NP7 | 108.1° | 109.5° |
C02 | C01 | HC11 | 112.7° | 109.5° |
C02 | C01 | HC12 | 112.7° | 109.5° |
C01 | C02 | C03 | 111.4° | 109.5° |
C01 | C02 | C26 | 110.4° | 109.5° |
C01 | C02 | HC2 | 106.9° | 109.5° |
NP7 | C01 | HC11 | 112.7° | 109.5° |
NP7 | C01 | HC12 | 112.7° | 109.4° |
C01 | NP7 | C18 | 124.3° | 125.0° |
C01 | NP7 | C20 | 127.5° | 125.1° |
HC11 | C01 | HC12 | 97.8° | 109.5° |
C03 | C02 | C26 | 107.5° | 109.5° |
C03 | C02 | HC2 | 109.8° | 109.5° |
C02 | C03 | N04 | 106.4° | 109.4° |
C02 | C03 | HC31 | 113.4° | 109.5° |
C02 | C03 | HC32 | 113.4° | 109.5° |
C26 | C02 | HC2 | 110.8° | 109.5° |
C02 | C26 | H261 | 110.4° | 109.5° |
C02 | C26 | H262 | 111.8° | 109.5° |
C02 | C26 | H263 | 111.8° | 109.5° |
N04 | C03 | HC31 | 113.4° | 109.5° |
N04 | C03 | HC32 | 113.3° | 109.5° |
C03 | N04 | C05 | 113.9° | 120.0° |
C03 | N04 | HN4 | 125.2° | 120.1° |
HC31 | C03 | HC32 | 97.1° | 109.5° |
C05 | N04 | HN4 | 120.9° | 120.0° |
N04 | C05 | O06 | 118.2° | 120.0° |
N04 | C05 | C07 | 118.2° | 120.0° |
O06 | C05 | C07 | 123.5° | 120.0° |
C05 | C07 | C08 | 120.8° | 120.2° |
C05 | C07 | C12 | 121.4° | 120.1° |
C08 | C07 | C12 | 117.8° | 119.7° |
C07 | C08 | C09 | 121.3° | 119.8° |
C07 | C08 | HC8 | 119.1° | 120.1° |
C07 | C12 | C11 | 121.5° | 119.9° |
C07 | C12 | H12 | 119.4° | 120.1° |
C09 | C08 | HC8 | 119.6° | 120.1° |
C08 | C09 | C10 | 121.0° | 120.2° |
C08 | C09 | HC9 | 118.8° | 119.9° |
C10 | C09 | HC9 | 120.2° | 119.9° |
C09 | C10 | C11 | 116.7° | 120.3° |
C09 | C10 | S13 | 124.0° | 119.9° |
C11 | C10 | S13 | 119.3° | 119.9° |
C10 | C11 | C12 | 121.7° | 120.2° |
C10 | C11 | H11 | 119.6° | 119.9° |
C10 | S13 | O14 | 108.9° | 105.8° |
C10 | S13 | O15 | 108.4° | 105.8° |
C10 | S13 | NP6 | 113.6° | 107.4° |
C12 | C11 | H11 | 118.7° | 119.9° |
C11 | C12 | H12 | 119.1° | 120.1° |
O14 | S13 | O15 | 109.1° | 125.3° |
O14 | S13 | NP6 | 110.8° | 105.8° |
O15 | S13 | NP6 | 105.9° | 105.7° |
S13 | NP6 | HN61 | 113.6° | 120.0° |
S13 | NP6 | HN62 | 110.7° | 120.0° |
HN61 | NP6 | HN62 | 110.7° | 120.1° |
C18 | NP7 | C20 | 108.2° | 109.9° |
NP7 | C18 | C19 | 107.4° | 109.9° |
NP7 | C18 | H18 | 123.5° | 125.1° |
NP7 | C20 | C21 | 130.6° | 133.5° |
NP7 | C20 | C25 | 108.9° | 107.2° |
C19 | C18 | H18 | 129.0° | 125.0° |
C18 | C19 | C25 | 105.2° | 107.0° |
C18 | C19 | H19 | 131.4° | 126.5° |
C25 | C19 | H19 | 123.4° | 126.5° |
C19 | C25 | C20 | 110.3° | 106.0° |
C19 | C25 | C24 | 130.2° | 134.0° |
C21 | C20 | C25 | 120.4° | 119.3° |
C20 | C21 | C22 | 120.3° | 119.8° |
C20 | C21 | H21 | 120.7° | 120.1° |
C20 | C25 | C24 | 119.5° | 119.9° |
C22 | C21 | H21 | 118.9° | 120.1° |
C21 | C22 | C23 | 119.9° | 120.7° |
C21 | C22 | H22 | 119.4° | 119.7° |
C23 | C22 | H22 | 120.7° | 119.6° |
C22 | C23 | C24 | 120.0° | 120.5° |
C22 | C23 | H23 | 119.6° | 119.7° |
C24 | C23 | H23 | 120.3° | 119.7° |
C23 | C24 | C25 | 119.8° | 119.8° |
C23 | C24 | H24 | 120.4° | 120.1° |
C25 | C24 | H24 | 119.9° | 120.1° |
H261 | C26 | H262 | 111.9° | 109.4° |
H261 | C26 | H263 | 111.9° | 109.4° |
H262 | C26 | H263 | 98.6° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | NP7 | HC11 | 125.2° | 120.0° |
C02 | C01 | NP7 | HC12 | 125.3° | 120.0° |
C02 | C01 | HC11 | HC12 | 118.6° | 120.0° |
C01 | C02 | C03 | C26 | 121.1° | 120.0° |
C01 | C02 | C03 | HC2 | 118.2° | 120.0° |
C01 | C02 | C26 | HC2 | 118.2° | 120.0° |
C01 | C02 | C03 | N04 | 167.1° | 180.0° |
C01 | C02 | C03 | HC31 | 67.6° | 60.0° |
C01 | C02 | C03 | HC32 | 41.9° | 60.0° |
C02 | C01 | NP7 | C18 | 86.1° | 90.0° |
C02 | C01 | NP7 | C20 | 93.9° | 90.3° |
C01 | C02 | C26 | H261 | 180.0° | 60.0° |
C01 | C02 | C26 | H262 | 54.8° | 180.0° |
C01 | C02 | C26 | H263 | 54.7° | 60.0° |
NP7 | C01 | HC11 | HC12 | 118.6° | 120.0° |
NP7 | C01 | C02 | C03 | 178.1° | 180.0° |
NP7 | C01 | C02 | C26 | 62.5° | 60.0° |
NP7 | C01 | C02 | HC2 | 58.1° | 60.0° |
C01 | NP7 | C18 | C20 | 180.0° | 179.8° |
C01 | NP7 | C18 | C19 | 179.8° | 179.9° |
C01 | NP7 | C18 | H18 | 0.2° | 0.0° |
C01 | NP7 | C20 | C21 | 0.1° | 0.7° |
C01 | NP7 | C20 | C25 | 179.7° | 179.9° |
HC11 | C01 | C02 | C03 | 52.9° | 60.0° |
HC11 | C01 | C02 | C26 | 172.3° | 180.0° |
HC11 | C01 | C02 | HC2 | 67.1° | 60.0° |
HC11 | C01 | NP7 | C18 | 39.2° | 30.0° |
HC11 | C01 | NP7 | C20 | 140.9° | 149.7° |
HC12 | C01 | C02 | C03 | 56.6° | 60.0° |
HC12 | C01 | C02 | C26 | 62.8° | 60.0° |
HC12 | C01 | C02 | HC2 | 176.6° | 180.0° |
HC12 | C01 | NP7 | C18 | 148.6° | 150.0° |
HC12 | C01 | NP7 | C20 | 31.4° | 29.7° |
C03 | C02 | C26 | HC2 | 120.0° | 120.0° |
C02 | C03 | N04 | HC31 | 125.3° | 119.9° |
C02 | C03 | N04 | HC32 | 125.3° | 120.0° |
C02 | C03 | HC31 | HC32 | 119.3° | 120.0° |
C02 | C03 | N04 | C05 | 130.0° | 179.9° |
C02 | C03 | N04 | HN4 | 50.1° | 0.0° |
C03 | C02 | C26 | H261 | 58.3° | 60.0° |
C03 | C02 | C26 | H262 | 176.5° | 60.0° |
C03 | C02 | C26 | H263 | 67.0° | 180.0° |
C26 | C02 | C03 | N04 | 71.8° | 60.0° |
C26 | C02 | C03 | HC31 | 53.5° | 60.0° |
C26 | C02 | C03 | HC32 | 163.0° | 180.0° |
C02 | C26 | H261 | H262 | 125.2° | 120.0° |
C02 | C26 | H261 | H263 | 125.2° | 120.0° |
C02 | C26 | H262 | H263 | 117.7° | 120.1° |
HC2 | C02 | C03 | N04 | 48.9° | 60.0° |
HC2 | C02 | C03 | HC31 | 174.2° | 180.0° |
HC2 | C02 | C03 | HC32 | 76.3° | 60.0° |
HC2 | C02 | C26 | H261 | 61.7° | 180.0° |
HC2 | C02 | C26 | H262 | 63.5° | 60.0° |
HC2 | C02 | C26 | H263 | 173.0° | 60.0° |
N04 | C03 | HC31 | HC32 | 119.3° | 120.0° |
C03 | N04 | C05 | HN4 | 179.9° | 179.9° |
C03 | N04 | C05 | O06 | 0.5° | 0.1° |
C03 | N04 | C05 | C07 | 179.4° | 180.0° |
HC31 | C03 | N04 | C05 | 4.7° | 60.1° |
HC31 | C03 | N04 | HN4 | 175.4° | 120.0° |
HC32 | C03 | N04 | C05 | 104.8° | 59.9° |
HC32 | C03 | N04 | HN4 | 75.2° | 120.0° |
N04 | C05 | O06 | C07 | 179.9° | 179.9° |
N04 | C05 | C07 | C08 | 0.0° | 179.9° |
N04 | C05 | C07 | C12 | 179.6° | 0.4° |
HN4 | N04 | C05 | O06 | 179.4° | 180.0° |
HN4 | N04 | C05 | C07 | 0.7° | 0.1° |
O06 | C05 | C07 | C08 | 179.9° | 0.1° |
O06 | C05 | C07 | C12 | 0.2° | 179.8° |
C05 | C07 | C08 | C12 | 179.7° | 179.7° |
C05 | C07 | C08 | C09 | 179.5° | 180.0° |
C05 | C07 | C08 | HC8 | 0.5° | 0.1° |
C05 | C07 | C12 | C11 | 179.3° | 179.8° |
C05 | C07 | C12 | H12 | 0.7° | 0.3° |
C07 | C08 | C09 | HC8 | 180.0° | 179.9° |
C07 | C08 | C09 | C10 | 0.1° | 0.0° |
C07 | C08 | C09 | HC9 | 179.9° | 180.0° |
C08 | C07 | C12 | C11 | 0.4° | 0.5° |
C08 | C07 | C12 | H12 | 179.6° | 180.0° |
C12 | C07 | C08 | C09 | 0.2° | 0.3° |
C12 | C07 | C08 | HC8 | 179.8° | 179.8° |
C07 | C12 | C11 | C10 | 0.2° | 0.5° |
C07 | C12 | C11 | H12 | 180.0° | 179.5° |
C07 | C12 | C11 | H11 | 179.8° | 179.7° |
C08 | C09 | C10 | HC9 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.2° | 0.1° |
C08 | C09 | C10 | S13 | 178.8° | 180.0° |
HC8 | C08 | C09 | C10 | 179.9° | 180.0° |
HC8 | C08 | C09 | HC9 | 0.1° | 0.1° |
C09 | C10 | C11 | S13 | 179.1° | 179.9° |
C09 | C10 | C11 | C12 | 0.1° | 0.3° |
C09 | C10 | C11 | H11 | 179.9° | 180.0° |
C09 | C10 | S13 | O14 | 75.3° | 157.4° |
C09 | C10 | S13 | O15 | 166.1° | 22.6° |
C09 | C10 | S13 | NP6 | 48.7° | 90.0° |
HC9 | C09 | C10 | C11 | 179.7° | 180.0° |
HC9 | C09 | C10 | S13 | 1.2° | 0.1° |
C10 | C11 | C12 | H11 | 180.0° | 179.7° |
C10 | C11 | C12 | H12 | 179.7° | 180.0° |
C11 | C10 | S13 | O14 | 103.7° | 22.6° |
C11 | C10 | S13 | O15 | 14.9° | 157.3° |
C11 | C10 | S13 | NP6 | 132.3° | 90.1° |
S13 | C10 | C11 | C12 | 179.0° | 179.8° |
S13 | C10 | C11 | H11 | 1.0° | 0.1° |
C10 | S13 | O14 | O15 | 118.1° | 123.2° |
C10 | S13 | O14 | NP6 | 125.6° | 113.7° |
C10 | S13 | O15 | NP6 | 122.2° | 113.7° |
C10 | S13 | NP6 | HN61 | 180.0° | 180.0° |
C10 | S13 | NP6 | HN62 | 54.7° | 0.0° |
H11 | C11 | C12 | H12 | 0.3° | 0.2° |
O14 | S13 | O15 | NP6 | 119.3° | 123.1° |
O14 | S13 | NP6 | HN61 | 57.0° | 67.4° |
O14 | S13 | NP6 | HN62 | 68.3° | 112.6° |
O15 | S13 | NP6 | HN61 | 61.2° | 67.4° |
O15 | S13 | NP6 | HN62 | 173.5° | 112.7° |
S13 | NP6 | HN61 | HN62 | 125.3° | 180.0° |
NP7 | C18 | C19 | H18 | 180.0° | 180.0° |
NP7 | C18 | C19 | C25 | 0.1° | 0.0° |
NP7 | C18 | C19 | H19 | 179.9° | 180.0° |
C18 | NP7 | C20 | C21 | 179.9° | 179.6° |
C18 | NP7 | C20 | C25 | 0.3° | 0.3° |
C20 | NP7 | C18 | C19 | 0.1° | 0.2° |
C20 | NP7 | C18 | H18 | 179.9° | 179.8° |
NP7 | C20 | C25 | C19 | 0.4° | 0.3° |
NP7 | C20 | C21 | C25 | 179.8° | 179.2° |
NP7 | C20 | C21 | C22 | 179.4° | 179.7° |
NP7 | C20 | C21 | H21 | 0.6° | 0.6° |
NP7 | C20 | C25 | C24 | 179.5° | 179.8° |
C18 | C19 | C25 | H19 | 180.0° | 179.9° |
C18 | C19 | C25 | C20 | 0.3° | 0.2° |
C18 | C19 | C25 | C24 | 179.5° | 180.0° |
H18 | C18 | C19 | C25 | 179.9° | 180.0° |
H18 | C18 | C19 | H19 | 0.1° | 0.1° |
C19 | C25 | C20 | C21 | 179.8° | 179.7° |
C19 | C25 | C20 | C24 | 179.8° | 179.8° |
C19 | C25 | C24 | C23 | 179.9° | 180.0° |
C19 | C25 | C24 | H24 | 0.2° | 0.1° |
H19 | C19 | C25 | C20 | 179.7° | 179.8° |
H19 | C19 | C25 | C24 | 0.5° | 0.1° |
C20 | C21 | C22 | H21 | 180.0° | 179.8° |
C20 | C21 | C22 | C23 | 0.0° | 0.3° |
C20 | C21 | C22 | H22 | 180.0° | 179.8° |
C21 | C20 | C25 | C24 | 0.3° | 0.5° |
C25 | C20 | C21 | C22 | 0.3° | 0.5° |
C25 | C20 | C21 | H21 | 179.7° | 179.8° |
C20 | C25 | C24 | C23 | 0.1° | 0.2° |
C20 | C25 | C24 | H24 | 179.9° | 179.8° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.2° | 0.0° |
C21 | C22 | C23 | H23 | 179.8° | 180.0° |
H21 | C21 | C22 | C23 | 180.0° | 180.0° |
H21 | C21 | C22 | H22 | 0.0° | 0.0° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.2° | 0.0° |
C22 | C23 | C24 | H24 | 179.8° | 180.0° |
H22 | C22 | C23 | C24 | 179.8° | 180.0° |
H22 | C22 | C23 | H23 | 0.3° | 0.1° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
H23 | C23 | C24 | C25 | 179.8° | 180.0° |
H23 | C23 | C24 | H24 | 0.2° | 0.1° |
H261 | C26 | H262 | H263 | 117.9° | 119.9° |