AMS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.47Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
C1 | S1 | sing | 1.76Å | 1.80Å | |
C2 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
C3 | HG | sing | 2.10Å | 1.78Å | |
C4 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
C4 | N2 | sing | 1.40Å | 1.35Å | |
C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
S1 | O1 | doub | 1.42Å | 1.45Å | |
S1 | O2 | doub | 1.42Å | 1.45Å | |
S1 | N1 | sing | 1.65Å | 1.59Å | |
N1 | HN11 | sing | 0.97Å | 1.02Å | |
N1 | HN12 | sing | 0.97Å | 1.02Å | |
N2 | HN21 | sing | 0.97Å | 1.02Å | |
N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.4° | 120.1° |
C2 | C1 | S1 | 118.1° | 120.0° |
C1 | C2 | C3 | 119.7° | 120.1° |
C1 | C2 | H2 | 120.3° | 120.0° |
C6 | C1 | S1 | 121.6° | 119.9° |
C1 | C6 | C5 | 120.3° | 120.1° |
C1 | C6 | H6 | 119.4° | 119.9° |
C1 | S1 | O1 | 118.6° | 105.7° |
C1 | S1 | O2 | 118.3° | 105.8° |
C1 | S1 | N1 | 120.7° | 107.4° |
C3 | C2 | H2 | 120.0° | 120.0° |
C2 | C3 | C4 | 119.3° | 120.0° |
C2 | C3 | HG | 114.4° | 120.1° |
C4 | C3 | HG | 125.8° | 120.0° |
C3 | C4 | C5 | 119.9° | 119.8° |
C3 | C4 | N2 | 120.6° | 120.1° |
C5 | C4 | N2 | 119.4° | 120.1° |
C4 | C5 | C6 | 120.4° | 119.9° |
C4 | C5 | H5 | 120.0° | 120.0° |
C4 | N2 | HN21 | 120.7° | 120.0° |
C4 | N2 | HN22 | 108.2° | 120.0° |
C6 | C5 | H5 | 119.6° | 120.0° |
C5 | C6 | H6 | 120.3° | 120.0° |
O1 | S1 | O2 | 99.0° | 125.4° |
O1 | S1 | N1 | 97.4° | 105.8° |
O2 | S1 | N1 | 98.2° | 105.7° |
S1 | N1 | HN11 | 120.7° | 120.0° |
S1 | N1 | HN12 | 108.2° | 120.0° |
HN11 | N1 | HN12 | 108.2° | 120.0° |
HN21 | N2 | HN22 | 108.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | S1 | 179.9° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.8° |
C1 | C2 | C3 | C4 | 2.0° | 0.5° |
C1 | C2 | C3 | HG | 174.1° | 180.0° |
C2 | C1 | C6 | C5 | 0.8° | 0.1° |
C2 | C1 | C6 | H6 | 179.2° | 180.0° |
C2 | C1 | S1 | O1 | 127.7° | 22.6° |
C2 | C1 | S1 | O2 | 112.5° | 157.4° |
C2 | C1 | S1 | N1 | 8.0° | 90.0° |
C6 | C1 | C2 | C3 | 1.7° | 0.2° |
C6 | C1 | C2 | H2 | 178.3° | 180.0° |
C1 | C6 | C5 | C4 | 0.3° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 179.8° |
C1 | C6 | C5 | H5 | 179.7° | 179.9° |
C6 | C1 | S1 | O1 | 52.4° | 157.5° |
C6 | C1 | S1 | O2 | 67.4° | 22.6° |
C6 | C1 | S1 | N1 | 172.1° | 90.0° |
S1 | C1 | C2 | C3 | 178.4° | 179.8° |
S1 | C1 | C2 | H2 | 1.6° | 0.0° |
S1 | C1 | C6 | C5 | 179.3° | 179.9° |
S1 | C1 | C6 | H6 | 0.7° | 0.0° |
C1 | S1 | O1 | O2 | 129.3° | 123.2° |
C1 | S1 | O1 | N1 | 131.1° | 113.7° |
C1 | S1 | O2 | N1 | 131.5° | 113.7° |
C1 | S1 | N1 | HN11 | 180.0° | 179.9° |
C1 | S1 | N1 | HN12 | 54.7° | 0.0° |
C2 | C3 | C4 | HG | 171.1° | 179.4° |
C2 | C3 | C4 | C5 | 1.5° | 0.5° |
C2 | C3 | C4 | N2 | 177.3° | 179.7° |
H2 | C2 | C3 | C4 | 178.0° | 179.7° |
H2 | C2 | C3 | HG | 6.0° | 0.3° |
C3 | C4 | C5 | N2 | 178.8° | 179.7° |
C3 | C4 | C5 | C6 | 0.6° | 0.2° |
C3 | C4 | C5 | H5 | 179.4° | 179.7° |
C3 | C4 | N2 | HN21 | 180.0° | 0.3° |
C3 | C4 | N2 | HN22 | 54.7° | 179.4° |
HG | C3 | C4 | C5 | 172.5° | 180.0° |
HG | C3 | C4 | N2 | 6.3° | 0.3° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.7° | 180.0° |
C5 | C4 | N2 | HN21 | 1.2° | 180.0° |
C5 | C4 | N2 | HN22 | 126.5° | 0.4° |
N2 | C4 | C5 | C6 | 178.2° | 179.9° |
N2 | C4 | C5 | H5 | 1.8° | 0.0° |
C4 | N2 | HN21 | HN22 | 125.3° | 179.6° |
H5 | C5 | C6 | H6 | 0.3° | 0.1° |
O1 | S1 | O2 | N1 | 98.9° | 123.1° |
O1 | S1 | N1 | HN11 | 50.3° | 67.4° |
O1 | S1 | N1 | HN12 | 175.5° | 112.6° |
O2 | S1 | N1 | HN11 | 50.0° | 67.4° |
O2 | S1 | N1 | HN12 | 75.2° | 112.6° |
S1 | N1 | HN11 | HN12 | 125.3° | 179.9° |