SBR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.56Å | |
C01 | N17 | sing | 1.47Å | 1.45Å | |
C01 | HC11 | sing | 1.09Å | 1.12Å | |
C01 | HC12 | sing | 1.09Å | 1.12Å | |
C02 | C03 | sing | 1.53Å | 1.53Å | |
C02 | C26 | sing | 1.53Å | 1.55Å | |
C02 | HC2 | sing | 1.09Å | 1.11Å | |
C03 | N04 | sing | 1.47Å | 1.55Å | |
C03 | HC31 | sing | 1.09Å | 1.11Å | |
C03 | HC32 | sing | 1.09Å | 1.12Å | |
N04 | C05 | sing | 1.35Å | 1.44Å | |
N04 | HN4 | sing | 0.97Å | 1.02Å | |
C05 | O06 | doub | 1.22Å | 1.23Å | |
C05 | C07 | sing | 1.48Å | 1.38Å | |
C07 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
C07 | C12 | sing | 1.39Å | 1.40Å | 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 | 1.42Å | Aromatic |
C10 | S13 | sing | 1.76Å | 1.55Å | |
C11 | C12 | doub | 1.38Å | 1.41Å | 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 | 1.42Å | |
S13 | NP6 | sing | 1.66Å | 1.50Å | |
NP6 | HN61 | sing | 0.97Å | 1.02Å | |
NP6 | HN62 | sing | 0.97Å | 1.02Å | |
N17 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
N17 | C20 | sing | 1.38Å | 1.30Å | Aromatic |
C18 | C19 | doub | 1.34Å | 1.48Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.10Å | |
C19 | C25 | sing | 1.46Å | 1.31Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
C20 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
C20 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C23 | C24 | sing | 1.37Å | 1.42Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C24 | C25 | doub | 1.40Å | 1.41Å | 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 | N17 | 111.1° | 109.5° |
C02 | C01 | HC11 | 111.6° | 109.5° |
C02 | C01 | HC12 | 111.6° | 109.5° |
C01 | C02 | C03 | 107.8° | 109.5° |
C01 | C02 | C26 | 110.1° | 109.5° |
C01 | C02 | HC2 | 110.5° | 109.5° |
N17 | C01 | HC11 | 111.6° | 109.4° |
N17 | C01 | HC12 | 111.6° | 109.5° |
C01 | N17 | C18 | 124.3° | 125.1° |
C01 | N17 | C20 | 126.9° | 125.0° |
HC11 | C01 | HC12 | 98.7° | 109.4° |
C03 | C02 | C26 | 110.4° | 109.4° |
C03 | C02 | HC2 | 110.1° | 109.5° |
C02 | C03 | N04 | 107.9° | 109.5° |
C02 | C03 | HC31 | 112.8° | 109.4° |
C02 | C03 | HC32 | 112.8° | 109.6° |
C26 | C02 | HC2 | 107.9° | 109.5° |
C02 | C26 | H261 | 110.1° | 109.5° |
C02 | C26 | H262 | 111.9° | 109.5° |
C02 | C26 | H263 | 112.0° | 109.5° |
N04 | C03 | HC31 | 112.8° | 109.5° |
N04 | C03 | HC32 | 112.8° | 109.5° |
C03 | N04 | C05 | 111.8° | 120.0° |
C03 | N04 | HN4 | 127.3° | 119.9° |
HC31 | C03 | HC32 | 97.6° | 109.4° |
C05 | N04 | HN4 | 120.9° | 120.1° |
N04 | C05 | O06 | 118.8° | 120.1° |
N04 | C05 | C07 | 118.8° | 120.0° |
O06 | C05 | C07 | 122.4° | 120.0° |
C05 | C07 | C08 | 122.2° | 120.2° |
C05 | C07 | C12 | 119.4° | 120.2° |
C08 | C07 | C12 | 118.5° | 119.7° |
C07 | C08 | C09 | 120.9° | 119.8° |
C07 | C08 | HC8 | 119.7° | 120.1° |
C07 | C12 | C11 | 121.3° | 119.9° |
C07 | C12 | H12 | 119.1° | 120.0° |
C09 | C08 | HC8 | 119.4° | 120.0° |
C08 | C09 | C10 | 119.9° | 120.2° |
C08 | C09 | HC9 | 119.6° | 119.9° |
C10 | C09 | HC9 | 120.5° | 119.9° |
C09 | C10 | C11 | 117.8° | 120.3° |
C09 | C10 | S13 | 124.2° | 119.8° |
C11 | C10 | S13 | 118.0° | 119.9° |
C10 | C11 | C12 | 121.7° | 120.2° |
C10 | C11 | H11 | 119.5° | 119.9° |
C10 | S13 | O14 | 110.5° | 105.8° |
C10 | S13 | O15 | 108.8° | 105.8° |
C10 | S13 | NP6 | 111.0° | 107.4° |
C12 | C11 | H11 | 118.8° | 119.9° |
C11 | C12 | H12 | 119.7° | 120.1° |
O14 | S13 | O15 | 108.5° | 125.4° |
O14 | S13 | NP6 | 110.1° | 105.8° |
O15 | S13 | NP6 | 107.8° | 105.7° |
S13 | NP6 | HN61 | 111.1° | 120.0° |
S13 | NP6 | HN62 | 111.6° | 120.0° |
HN61 | NP6 | HN62 | 111.7° | 120.0° |
C18 | N17 | C20 | 108.8° | 109.9° |
N17 | C18 | C19 | 107.8° | 109.9° |
N17 | C18 | H18 | 122.6° | 125.1° |
N17 | C20 | C21 | 130.7° | 133.6° |
N17 | C20 | C25 | 109.2° | 107.2° |
C19 | C18 | H18 | 129.6° | 125.0° |
C18 | C19 | C25 | 104.5° | 107.0° |
C18 | C19 | H19 | 132.3° | 126.5° |
C25 | C19 | H19 | 123.2° | 126.5° |
C19 | C25 | C20 | 109.7° | 106.0° |
C19 | C25 | C24 | 130.5° | 134.1° |
C21 | C20 | C25 | 120.1° | 119.3° |
C20 | C21 | C22 | 120.1° | 119.8° |
C20 | C21 | H21 | 120.2° | 120.1° |
C20 | C25 | C24 | 119.9° | 119.9° |
C22 | C21 | H21 | 119.8° | 120.1° |
C21 | C22 | C23 | 119.9° | 120.7° |
C21 | C22 | H22 | 119.9° | 119.7° |
C23 | C22 | H22 | 120.3° | 119.7° |
C22 | C23 | C24 | 120.2° | 120.5° |
C22 | C23 | H23 | 119.9° | 119.7° |
C24 | C23 | H23 | 119.9° | 119.8° |
C23 | C24 | C25 | 119.9° | 119.8° |
C23 | C24 | H24 | 120.2° | 120.1° |
C25 | C24 | H24 | 119.9° | 120.1° |
H261 | C26 | H262 | 111.9° | 109.4° |
H261 | C26 | H263 | 112.0° | 109.4° |
H262 | C26 | H263 | 98.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | N17 | HC11 | 125.3° | 120.0° |
C02 | C01 | N17 | HC12 | 125.3° | 120.1° |
C02 | C01 | HC11 | HC12 | 117.5° | 120.0° |
C01 | C02 | C03 | C26 | 120.3° | 120.0° |
C01 | C02 | C03 | HC2 | 120.6° | 120.0° |
C01 | C02 | C26 | HC2 | 120.7° | 120.0° |
C01 | C02 | C03 | N04 | 140.8° | 180.0° |
C01 | C02 | C03 | HC31 | 93.9° | 60.0° |
C01 | C02 | C03 | HC32 | 15.5° | 59.9° |
C02 | C01 | N17 | C18 | 81.3° | 90.0° |
C02 | C01 | N17 | C20 | 99.0° | 90.3° |
C01 | C02 | C26 | H261 | 180.0° | 60.0° |
C01 | C02 | C26 | H262 | 54.7° | 60.0° |
C01 | C02 | C26 | H263 | 54.7° | 180.0° |
N17 | C01 | HC11 | HC12 | 117.5° | 120.0° |
N17 | C01 | C02 | C03 | 178.4° | 179.9° |
N17 | C01 | C02 | C26 | 61.1° | 60.0° |
N17 | C01 | C02 | HC2 | 58.0° | 60.0° |
C01 | N17 | C18 | C20 | 179.7° | 179.8° |
C01 | N17 | C18 | C19 | 179.8° | 180.0° |
C01 | N17 | C18 | H18 | 0.2° | 0.0° |
C01 | N17 | C20 | C21 | 0.3° | 0.6° |
C01 | N17 | C20 | C25 | 179.8° | 179.9° |
HC11 | C01 | C02 | C03 | 56.3° | 60.0° |
HC11 | C01 | C02 | C26 | 64.2° | 60.0° |
HC11 | C01 | C02 | HC2 | 176.7° | 180.0° |
HC11 | C01 | N17 | C18 | 44.0° | 30.0° |
HC11 | C01 | N17 | C20 | 135.7° | 149.7° |
HC12 | C01 | C02 | C03 | 53.1° | 60.0° |
HC12 | C01 | C02 | C26 | 173.7° | 180.0° |
HC12 | C01 | C02 | HC2 | 67.3° | 60.0° |
HC12 | C01 | N17 | C18 | 153.4° | 149.9° |
HC12 | C01 | N17 | C20 | 26.2° | 29.8° |
C03 | C02 | C26 | HC2 | 120.4° | 120.0° |
C02 | C03 | N04 | HC31 | 125.3° | 120.0° |
C02 | C03 | N04 | HC32 | 125.3° | 120.1° |
C02 | C03 | HC31 | HC32 | 118.7° | 120.1° |
C02 | C03 | N04 | C05 | 86.3° | 179.9° |
C02 | C03 | N04 | HN4 | 93.8° | 0.0° |
C03 | C02 | C26 | H261 | 61.0° | 60.0° |
C03 | C02 | C26 | H262 | 64.2° | 179.9° |
C03 | C02 | C26 | H263 | 173.6° | 60.0° |
C26 | C02 | C03 | N04 | 20.5° | 60.0° |
C26 | C02 | C03 | HC31 | 145.8° | 180.0° |
C26 | C02 | C03 | HC32 | 104.8° | 60.0° |
C02 | C26 | H261 | H262 | 125.2° | 120.0° |
C02 | C26 | H261 | H263 | 125.3° | 120.0° |
C02 | C26 | H262 | H263 | 117.9° | 120.0° |
HC2 | C02 | C03 | N04 | 98.6° | 60.0° |
HC2 | C02 | C03 | HC31 | 26.7° | 60.0° |
HC2 | C02 | C03 | HC32 | 136.1° | 180.0° |
HC2 | C02 | C26 | H261 | 59.4° | 180.0° |
HC2 | C02 | C26 | H262 | 175.4° | 60.1° |
HC2 | C02 | C26 | H263 | 66.0° | 60.0° |
N04 | C03 | HC31 | HC32 | 118.7° | 119.9° |
C03 | N04 | C05 | HN4 | 180.0° | 179.9° |
C03 | N04 | C05 | O06 | 0.7° | 0.0° |
C03 | N04 | C05 | C07 | 178.6° | 180.0° |
HC31 | C03 | N04 | C05 | 39.1° | 60.0° |
HC31 | C03 | N04 | HN4 | 140.9° | 119.9° |
HC32 | C03 | N04 | C05 | 148.5° | 59.9° |
HC32 | C03 | N04 | HN4 | 31.5° | 120.2° |
N04 | C05 | O06 | C07 | 179.2° | 180.0° |
N04 | C05 | C07 | C08 | 0.2° | 180.0° |
N04 | C05 | C07 | C12 | 179.5° | 0.3° |
HN4 | N04 | C05 | O06 | 179.3° | 179.9° |
HN4 | N04 | C05 | C07 | 1.4° | 0.1° |
O06 | C05 | C07 | C08 | 179.4° | 0.0° |
O06 | C05 | C07 | C12 | 0.2° | 179.7° |
C05 | C07 | C08 | C12 | 179.7° | 179.7° |
C05 | C07 | C08 | C09 | 179.3° | 179.9° |
C05 | C07 | C08 | HC8 | 0.7° | 0.0° |
C05 | C07 | C12 | C11 | 179.3° | 179.7° |
C05 | C07 | C12 | H12 | 0.6° | 0.3° |
C07 | C08 | C09 | HC8 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 0.1° | 0.1° |
C07 | C08 | C09 | HC9 | 179.8° | 180.0° |
C08 | C07 | C12 | C11 | 0.4° | 0.6° |
C08 | C07 | C12 | H12 | 179.7° | 180.0° |
C12 | C07 | C08 | C09 | 0.4° | 0.2° |
C12 | C07 | C08 | HC8 | 179.6° | 179.8° |
C07 | C12 | C11 | C10 | 0.1° | 0.6° |
C07 | C12 | C11 | H12 | 179.9° | 179.4° |
C07 | C12 | C11 | H11 | 179.9° | 179.7° |
C08 | C09 | C10 | HC9 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.2° | 0.0° |
C08 | C09 | C10 | S13 | 179.9° | 179.9° |
HC8 | C08 | C09 | C10 | 179.9° | 180.0° |
HC8 | C08 | C09 | HC9 | 0.1° | 0.0° |
C09 | C10 | C11 | S13 | 179.9° | 179.9° |
C09 | C10 | C11 | C12 | 0.2° | 0.3° |
C09 | C10 | C11 | H11 | 179.8° | 180.0° |
C09 | C10 | S13 | O14 | 76.0° | 157.4° |
C09 | C10 | S13 | O15 | 165.0° | 22.5° |
C09 | C10 | S13 | NP6 | 46.5° | 90.0° |
HC9 | C09 | C10 | C11 | 179.9° | 179.9° |
HC9 | C09 | C10 | S13 | 0.0° | 0.0° |
C10 | C11 | C12 | H11 | 180.0° | 179.6° |
C10 | C11 | C12 | H12 | 180.0° | 179.9° |
C11 | C10 | S13 | O14 | 103.9° | 22.5° |
C11 | C10 | S13 | O15 | 15.1° | 157.4° |
C11 | C10 | S13 | NP6 | 133.6° | 90.1° |
S13 | C10 | C11 | C12 | 179.9° | 179.8° |
S13 | C10 | C11 | H11 | 0.1° | 0.1° |
C10 | S13 | O14 | O15 | 119.3° | 123.2° |
C10 | S13 | O14 | NP6 | 123.0° | 113.7° |
C10 | S13 | O15 | NP6 | 120.5° | 113.7° |
C10 | S13 | NP6 | HN61 | 180.0° | 180.0° |
C10 | S13 | NP6 | HN62 | 54.7° | 0.0° |
H11 | C11 | C12 | H12 | 0.0° | 0.3° |
O14 | S13 | O15 | NP6 | 119.2° | 123.1° |
O14 | S13 | NP6 | HN61 | 57.2° | 67.4° |
O14 | S13 | NP6 | HN62 | 68.1° | 112.6° |
O15 | S13 | NP6 | HN61 | 60.9° | 67.4° |
O15 | S13 | NP6 | HN62 | 173.8° | 112.6° |
S13 | NP6 | HN61 | HN62 | 125.3° | 180.0° |
N17 | C18 | C19 | H18 | 180.0° | 180.0° |
N17 | C18 | C19 | C25 | 0.1° | 0.0° |
N17 | C18 | C19 | H19 | 179.9° | 180.0° |
C18 | N17 | C20 | C21 | 180.0° | 179.6° |
C18 | N17 | C20 | C25 | 0.1° | 0.3° |
C20 | N17 | C18 | C19 | 0.1° | 0.2° |
C20 | N17 | C18 | H18 | 179.9° | 179.8° |
N17 | C20 | C25 | C19 | 0.0° | 0.3° |
N17 | C20 | C21 | C25 | 179.9° | 179.2° |
N17 | C20 | C21 | C22 | 179.9° | 179.7° |
N17 | C20 | C21 | H21 | 0.0° | 0.5° |
N17 | C20 | C25 | C24 | 180.0° | 179.9° |
C18 | C19 | C25 | H19 | 180.0° | 180.0° |
C18 | C19 | C25 | C20 | 0.1° | 0.2° |
C18 | C19 | C25 | C24 | 179.9° | 180.0° |
H18 | C18 | C19 | C25 | 179.9° | 180.0° |
H18 | C18 | C19 | H19 | 0.1° | 0.0° |
C19 | C25 | C20 | C21 | 179.9° | 179.7° |
C19 | C25 | C20 | C24 | 179.9° | 179.8° |
C19 | C25 | C24 | C23 | 180.0° | 180.0° |
C19 | C25 | C24 | H24 | 0.1° | 0.1° |
H19 | C19 | C25 | C20 | 179.9° | 179.8° |
H19 | C19 | C25 | C24 | 0.1° | 0.0° |
C20 | C21 | C22 | H21 | 179.9° | 179.8° |
C20 | C21 | C22 | C23 | 0.2° | 0.3° |
C20 | C21 | C22 | H22 | 179.8° | 179.8° |
C21 | C20 | C25 | C24 | 0.1° | 0.5° |
C25 | C20 | C21 | C22 | 0.2° | 0.4° |
C25 | C20 | C21 | H21 | 179.8° | 179.7° |
C20 | C25 | C24 | C23 | 0.1° | 0.3° |
C20 | C25 | C24 | H24 | 179.9° | 179.8° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.2° | 0.1° |
C21 | C22 | C23 | H23 | 179.9° | 180.0° |
H21 | C21 | C22 | C23 | 179.8° | 179.9° |
H21 | C21 | C22 | H22 | 0.2° | 0.0° |
C22 | C23 | C24 | H23 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.1° | 0.1° |
C22 | C23 | C24 | H24 | 179.9° | 180.0° |
H22 | C22 | C23 | C24 | 179.8° | 180.0° |
H22 | C22 | C23 | H23 | 0.2° | 0.1° |
C23 | C24 | C25 | H24 | 179.9° | 179.9° |
H23 | C23 | C24 | C25 | 179.9° | 180.0° |
H23 | C23 | C24 | H24 | 0.1° | 0.1° |
H261 | C26 | H262 | H263 | 118.0° | 120.0° |