TSU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S | O1 | doub | 1.42Å | 1.43Å | |
S | O2 | doub | 1.42Å | 1.44Å | |
S | O3 | sing | 1.52Å | 1.44Å | |
S | C1 | sing | 1.76Å | 1.76Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.54Å | |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C7 | H73 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | S | O2 | 107.8° | 123.2° |
O1 | S | O3 | 107.7° | 106.4° |
O1 | S | C1 | 110.6° | 106.4° |
O2 | S | O3 | 107.9° | 106.4° |
O2 | S | C1 | 111.4° | 106.4° |
O3 | S | C1 | 111.2° | 107.2° |
S | O3 | HO3 | 109.5° | 114.0° |
S | C1 | C2 | 120.8° | 120.0° |
S | C1 | C6 | 121.1° | 120.0° |
C2 | C1 | C6 | 118.1° | 120.0° |
C1 | C2 | C3 | 121.2° | 120.0° |
C1 | C2 | H2 | 119.4° | 120.0° |
C1 | C6 | C5 | 121.1° | 120.0° |
C1 | C6 | H6 | 119.5° | 120.0° |
C3 | C2 | H2 | 119.4° | 120.0° |
C2 | C3 | C4 | 120.1° | 120.0° |
C2 | C3 | H3 | 119.9° | 120.0° |
C4 | C3 | H3 | 120.0° | 120.0° |
C3 | C4 | C5 | 119.2° | 120.0° |
C3 | C4 | C7 | 120.3° | 120.0° |
C5 | C4 | C7 | 120.5° | 120.0° |
C4 | C5 | C6 | 120.3° | 120.0° |
C4 | C5 | H5 | 119.8° | 120.0° |
C4 | C7 | H71 | 109.5° | 109.5° |
C4 | C7 | H72 | 109.5° | 109.5° |
C4 | C7 | H73 | 109.5° | 109.5° |
C6 | C5 | H5 | 119.8° | 120.0° |
C5 | C6 | H6 | 119.5° | 120.0° |
H71 | C7 | H72 | 109.5° | 109.4° |
H71 | C7 | H73 | 109.4° | 109.5° |
H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | S | O2 | O3 | 116.1° | 122.9° |
O1 | S | O2 | C1 | 121.5° | 123.0° |
O1 | S | O3 | C1 | 121.3° | 113.5° |
O1 | S | O3 | HO3 | 0.0° | 66.5° |
O1 | S | C1 | C2 | 49.9° | 23.5° |
O1 | S | C1 | C6 | 129.9° | 156.2° |
O2 | S | O3 | C1 | 122.5° | 113.5° |
O2 | S | O3 | HO3 | 116.2° | 66.5° |
O2 | S | C1 | C2 | 70.0° | 156.4° |
O2 | S | C1 | C6 | 110.1° | 23.2° |
O3 | S | C1 | C2 | 169.5° | 90.1° |
O3 | S | C1 | C6 | 10.3° | 90.3° |
C1 | S | O3 | HO3 | 121.3° | 180.0° |
S | C1 | C2 | C6 | 179.8° | 179.6° |
S | C1 | C2 | C3 | 179.7° | 180.0° |
S | C1 | C2 | H2 | 0.3° | 0.1° |
S | C1 | C6 | C5 | 179.7° | 179.8° |
S | C1 | C6 | H6 | 0.3° | 0.1° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.1° | 0.1° |
C1 | C2 | C3 | H3 | 179.9° | 179.9° |
C2 | C1 | C6 | C5 | 0.1° | 0.6° |
C2 | C1 | C6 | H6 | 179.8° | 179.7° |
C6 | C1 | C2 | C3 | 0.1° | 0.4° |
C6 | C1 | C2 | H2 | 179.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.1° | 0.5° |
C1 | C6 | C5 | H6 | 180.0° | 179.7° |
C1 | C6 | C5 | H5 | 179.9° | 179.7° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | C7 | 179.9° | 180.0° |
H2 | C2 | C3 | C4 | 179.9° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
C3 | C4 | C5 | C7 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.2° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
C3 | C4 | C7 | H71 | 90.0° | 90.0° |
C3 | C4 | C7 | H72 | 150.0° | 150.0° |
C3 | C4 | C7 | H73 | 30.0° | 30.0° |
H3 | C3 | C4 | C5 | 179.9° | 180.0° |
H3 | C3 | C4 | C7 | 0.1° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.8° |
C4 | C5 | C6 | H6 | 179.9° | 179.8° |
C5 | C4 | C7 | H71 | 90.0° | 90.0° |
C5 | C4 | C7 | H72 | 30.0° | 30.0° |
C5 | C4 | C7 | H73 | 150.0° | 150.0° |
C7 | C4 | C5 | C6 | 180.0° | 179.8° |
C7 | C4 | C5 | H5 | 0.1° | 0.0° |
C4 | C7 | H71 | H72 | 120.0° | 120.0° |
C4 | C7 | H71 | H73 | 120.0° | 120.0° |
C4 | C7 | H72 | H73 | 120.0° | 120.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
H71 | C7 | H72 | H73 | 120.0° | 120.0° |