DT3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | O3 | sing | 1.43Å | 1.45Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
O2 | C3 | sing | 1.43Å | 1.46Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | S2 | sing | 1.81Å | 1.79Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
S2 | O4 | doub | 1.45Å | 1.59Å | |
S2 | O5 | sing | 1.45Å | 1.65Å | |
S2 | O6 | doub | 1.45Å | 1.59Å | |
C1 | S1 | sing | 1.81Å | 1.75Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
S1 | HS1 | sing | 1.34Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | O3 | 108.0° | 109.4° |
C3 | C2 | C1 | 115.0° | 109.5° |
C3 | C2 | H2 | 106.3° | 109.5° |
C2 | C3 | O2 | 108.8° | 109.5° |
C2 | C3 | C4 | 110.2° | 109.4° |
C2 | C3 | H3 | 109.3° | 109.4° |
O3 | C2 | C1 | 108.1° | 109.5° |
O3 | C2 | H2 | 113.4° | 109.5° |
C2 | O3 | HO3 | 108.0° | 106.8° |
C1 | C2 | H2 | 106.2° | 109.5° |
C2 | C1 | S1 | 107.6° | 109.5° |
C2 | C1 | H11 | 112.9° | 109.4° |
C2 | C1 | H12 | 112.9° | 109.5° |
C3 | O2 | HO2 | 108.8° | 106.8° |
O2 | C3 | C4 | 109.3° | 109.5° |
O2 | C3 | H3 | 110.2° | 109.5° |
C4 | C3 | H3 | 108.9° | 109.5° |
C3 | C4 | S2 | 111.9° | 109.5° |
C3 | C4 | H41 | 111.3° | 109.5° |
C3 | C4 | H42 | 111.3° | 109.5° |
S2 | C4 | H41 | 111.3° | 109.5° |
S2 | C4 | H42 | 111.3° | 109.4° |
C4 | S2 | O4 | 105.7° | 109.3° |
C4 | S2 | O5 | 108.7° | 109.3° |
C4 | S2 | O6 | 108.0° | 109.3° |
H41 | C4 | H42 | 99.1° | 109.5° |
O4 | S2 | O5 | 111.4° | 109.6° |
O4 | S2 | O6 | 111.8° | 109.7° |
O5 | S2 | O6 | 110.9° | 109.6° |
S1 | C1 | H11 | 112.9° | 109.5° |
S1 | C1 | H12 | 112.9° | 109.5° |
C1 | S1 | HS1 | 107.6° | 100.0° |
H11 | C1 | H12 | 97.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | O3 | C1 | 125.0° | 120.0° |
C3 | C2 | O3 | H2 | 117.5° | 120.0° |
C3 | C2 | C1 | H2 | 117.2° | 120.0° |
C2 | C3 | O2 | C4 | 120.4° | 120.0° |
C2 | C3 | O2 | H3 | 119.9° | 120.0° |
C2 | C3 | O2 | HO2 | 180.0° | 60.0° |
C2 | C3 | C4 | H3 | 119.9° | 119.9° |
C3 | C2 | O3 | HO3 | 180.0° | 60.0° |
C2 | C3 | C4 | S2 | 168.7° | 175.0° |
C2 | C3 | C4 | H41 | 66.1° | 55.0° |
C2 | C3 | C4 | H42 | 43.4° | 65.1° |
C3 | C2 | C1 | S1 | 178.9° | 175.0° |
C3 | C2 | C1 | H11 | 55.8° | 55.0° |
C3 | C2 | C1 | H12 | 53.7° | 65.0° |
O3 | C2 | C1 | H2 | 122.0° | 120.0° |
O3 | C2 | C3 | O2 | 69.7° | 65.0° |
O3 | C2 | C3 | C4 | 50.1° | 55.0° |
O3 | C2 | C3 | H3 | 169.8° | 175.0° |
O3 | C2 | C1 | S1 | 60.3° | 65.0° |
O3 | C2 | C1 | H11 | 65.0° | 175.0° |
O3 | C2 | C1 | H12 | 174.4° | 55.0° |
C1 | C2 | C3 | O2 | 51.1° | 55.0° |
C1 | C2 | C3 | C4 | 170.9° | 175.0° |
C1 | C2 | C3 | H3 | 69.4° | 65.0° |
C1 | C2 | O3 | HO3 | 55.0° | 60.0° |
C2 | C1 | S1 | H11 | 125.3° | 120.0° |
C2 | C1 | S1 | H12 | 125.3° | 120.0° |
C2 | C1 | H11 | H12 | 118.8° | 120.0° |
C2 | C1 | S1 | HS1 | 180.0° | 180.0° |
H2 | C2 | C3 | O2 | 168.3° | 175.0° |
H2 | C2 | C3 | C4 | 71.9° | 65.0° |
H2 | C2 | C3 | H3 | 47.8° | 55.0° |
H2 | C2 | O3 | HO3 | 62.5° | 180.0° |
H2 | C2 | C1 | S1 | 61.7° | 55.0° |
H2 | C2 | C1 | H11 | 173.0° | 65.0° |
H2 | C2 | C1 | H12 | 63.6° | 175.0° |
O2 | C3 | C4 | H3 | 120.5° | 120.0° |
O2 | C3 | C4 | S2 | 71.8° | 65.0° |
O2 | C3 | C4 | H41 | 53.5° | 175.0° |
O2 | C3 | C4 | H42 | 163.0° | 54.9° |
HO2 | O2 | C3 | C4 | 59.6° | 60.0° |
HO2 | O2 | C3 | H3 | 60.1° | 180.0° |
C3 | C4 | S2 | H41 | 125.3° | 120.1° |
C3 | C4 | S2 | H42 | 125.3° | 119.9° |
C3 | C4 | H41 | H42 | 117.2° | 120.0° |
C3 | C4 | S2 | O4 | 180.0° | 60.0° |
C3 | C4 | S2 | O5 | 60.3° | 60.0° |
C3 | C4 | S2 | O6 | 60.1° | 179.9° |
H3 | C3 | C4 | S2 | 48.7° | 55.0° |
H3 | C3 | C4 | H41 | 174.0° | 65.0° |
H3 | C3 | C4 | H42 | 76.5° | 175.0° |
S2 | C4 | H41 | H42 | 117.2° | 119.9° |
C4 | S2 | O4 | O5 | 117.9° | 119.8° |
C4 | S2 | O4 | O6 | 117.3° | 119.8° |
C4 | S2 | O5 | O6 | 118.6° | 119.8° |
H41 | C4 | S2 | O4 | 54.8° | 60.1° |
H41 | C4 | S2 | O5 | 64.9° | 180.0° |
H41 | C4 | S2 | O6 | 174.6° | 60.0° |
H42 | C4 | S2 | O4 | 54.7° | 179.9° |
H42 | C4 | S2 | O5 | 174.4° | 60.0° |
H42 | C4 | S2 | O6 | 65.1° | 60.0° |
O4 | S2 | O5 | O6 | 125.2° | 120.4° |
S1 | C1 | H11 | H12 | 118.8° | 120.0° |
H11 | C1 | S1 | HS1 | 54.7° | 60.0° |
H12 | C1 | S1 | HS1 | 54.7° | 60.0° |