Z4K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.48Å | |
O2 | S1 | sing | 1.52Å | 1.46Å | |
O2 | C2 | sing | 1.43Å | 1.45Å | |
O3 | C3 | sing | 1.43Å | 1.49Å | |
O4 | C4 | sing | 1.43Å | 1.46Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C2 | C1 | sing | 1.53Å | 1.56Å | |
C3 | C2 | sing | 1.53Å | 1.57Å | |
C3 | C4 | sing | 1.53Å | 1.56Å | |
C4 | C5 | sing | 1.53Å | 1.56Å | |
C5 | O5 | sing | 1.43Å | 1.47Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
S1 | O9 | doub | 1.42Å | 1.53Å | |
S1 | O7 | sing | 1.52Å | 1.49Å | |
O8 | S1 | doub | 1.42Å | 1.52Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O7 | H7O | sing | 0.97Å | 0.95Å | |
HO1 | O1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O5 | 113.9° | 109.4° |
O1 | C1 | C2 | 108.6° | 109.5° |
O1 | C1 | H1 | 107.3° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
S1 | O2 | C2 | 111.5° | 114.0° |
O2 | S1 | O9 | 107.9° | 106.4° |
O2 | S1 | O7 | 107.9° | 107.2° |
O2 | S1 | O8 | 108.8° | 106.5° |
O2 | C2 | C1 | 106.8° | 109.5° |
O2 | C2 | C3 | 110.0° | 109.5° |
O2 | C2 | H2 | 109.0° | 109.5° |
O3 | C3 | C2 | 114.5° | 109.6° |
O3 | C3 | C4 | 114.9° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O3 | C3 | H3 | 105.8° | 109.5° |
O4 | C4 | C3 | 110.4° | 109.5° |
O4 | C4 | C5 | 113.2° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
O4 | C4 | H4 | 109.4° | 109.5° |
O5 | C1 | C2 | 112.5° | 109.4° |
C1 | O5 | C5 | 115.1° | 114.1° |
O5 | C1 | H1 | 107.8° | 109.4° |
C1 | C2 | C3 | 115.7° | 109.2° |
C2 | C1 | H1 | 106.3° | 109.5° |
C1 | C2 | H2 | 107.6° | 109.5° |
C2 | C3 | C4 | 110.4° | 109.0° |
C3 | C2 | H2 | 107.5° | 109.6° |
C2 | C3 | H3 | 105.0° | 109.6° |
C3 | C4 | C5 | 107.6° | 109.2° |
C4 | C3 | H3 | 105.1° | 109.6° |
C3 | C4 | H4 | 108.1° | 109.5° |
C4 | C5 | O5 | 112.4° | 109.4° |
C4 | C5 | C6 | 113.9° | 109.5° |
C5 | C4 | H4 | 108.1° | 109.6° |
C4 | C5 | H5 | 107.6° | 109.5° |
O5 | C5 | C6 | 105.8° | 109.4° |
O5 | C5 | H5 | 108.7° | 109.4° |
C5 | C6 | O6 | 105.5° | 109.5° |
C6 | C5 | H5 | 108.3° | 109.5° |
C5 | C6 | H61 | 110.4° | 109.5° |
C5 | C6 | H62 | 110.5° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
O6 | C6 | H61 | 110.5° | 109.5° |
O6 | C6 | H62 | 110.5° | 109.5° |
O9 | S1 | O7 | 111.9° | 106.4° |
O9 | S1 | O8 | 110.4° | 123.2° |
O7 | S1 | O8 | 109.9° | 106.4° |
S1 | O7 | H7O | 109.5° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O2 | 37.9° | 57.6° |
O1 | C1 | O5 | C2 | 124.2° | 120.0° |
O1 | C1 | O5 | H1 | 118.9° | 120.0° |
O1 | C1 | C2 | H1 | 115.2° | 120.1° |
O1 | C1 | C2 | C3 | 84.9° | 62.3° |
O1 | C1 | O5 | C5 | 75.9° | 58.9° |
O1 | C1 | C2 | H2 | 154.9° | 177.7° |
S1 | O2 | C2 | C1 | 82.7° | 95.0° |
S1 | O2 | C2 | C3 | 151.0° | 145.3° |
O2 | S1 | O9 | O7 | 118.5° | 114.1° |
O2 | S1 | O9 | O8 | 118.8° | 123.0° |
O2 | S1 | O7 | O8 | 118.5° | 113.6° |
S1 | O2 | C2 | H2 | 33.4° | 25.1° |
O2 | S1 | O7 | H7O | 118.5° | 179.9° |
O2 | C2 | C3 | O3 | 61.5° | 63.2° |
O2 | C2 | C1 | O5 | 164.9° | 177.5° |
O2 | C2 | C1 | C3 | 122.8° | 119.9° |
O2 | C2 | C1 | H2 | 117.0° | 120.1° |
O2 | C2 | C3 | H2 | 118.6° | 120.1° |
O2 | C2 | C3 | C4 | 167.0° | 176.9° |
C2 | O2 | S1 | O9 | 29.8° | 38.5° |
C2 | O2 | S1 | O7 | 91.2° | 75.0° |
C2 | O2 | S1 | O8 | 149.6° | 171.5° |
O2 | C2 | C1 | H1 | 77.3° | 62.5° |
O2 | C2 | C3 | H3 | 54.2° | 56.9° |
O3 | C3 | C4 | O4 | 52.1° | 63.2° |
O3 | C3 | C2 | C1 | 177.4° | 176.9° |
O3 | C3 | C2 | C4 | 131.6° | 119.9° |
O3 | C3 | C2 | H3 | 115.6° | 120.2° |
O3 | C3 | C4 | H3 | 115.9° | 120.2° |
O3 | C3 | C4 | C5 | 176.0° | 176.9° |
O3 | C3 | C2 | H2 | 57.1° | 56.9° |
O3 | C3 | C4 | H4 | 67.5° | 56.9° |
O4 | C4 | C3 | C2 | 176.6° | 176.9° |
O4 | C4 | C3 | C5 | 123.9° | 119.9° |
O4 | C4 | C3 | H4 | 119.6° | 120.1° |
O4 | C4 | C5 | H4 | 121.3° | 120.1° |
O4 | C4 | C5 | O5 | 177.3° | 177.5° |
O4 | C4 | C5 | C6 | 56.9° | 62.5° |
O4 | C4 | C3 | H3 | 63.9° | 57.0° |
O4 | C4 | C5 | H5 | 63.1° | 57.6° |
O5 | C1 | C2 | H1 | 117.8° | 120.0° |
O5 | C1 | C2 | C3 | 42.1° | 57.6° |
C1 | O5 | C5 | C4 | 59.9° | 61.1° |
C1 | O5 | C5 | C6 | 175.1° | 178.9° |
O5 | C1 | C2 | H2 | 78.1° | 62.4° |
C1 | O5 | C5 | H5 | 59.1° | 58.9° |
O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
C1 | C2 | C3 | H2 | 120.3° | 120.0° |
C1 | C2 | C3 | C4 | 45.9° | 57.0° |
C2 | C1 | O5 | C5 | 48.3° | 61.1° |
C1 | C2 | C3 | H3 | 67.0° | 63.0° |
C2 | C1 | O1 | HO1 | 53.8° | 179.9° |
C2 | C3 | C4 | H3 | 112.7° | 119.9° |
C2 | C3 | C4 | C5 | 52.7° | 57.0° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C3 | C2 | C1 | H1 | 159.9° | 177.6° |
C2 | C3 | C4 | H4 | 63.8° | 63.0° |
C3 | C4 | C5 | H4 | 116.5° | 119.9° |
C3 | C4 | C5 | O5 | 60.5° | 57.6° |
C3 | C4 | C5 | C6 | 179.1° | 177.5° |
C4 | C3 | O3 | HO3 | 50.7° | 60.5° |
C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
C4 | C3 | C2 | H2 | 74.4° | 63.0° |
C3 | C4 | C5 | H5 | 59.1° | 62.3° |
C4 | C5 | O5 | C6 | 124.9° | 120.0° |
C4 | C5 | O5 | H5 | 119.0° | 120.0° |
C4 | C5 | C6 | H5 | 119.6° | 120.1° |
C4 | C5 | C6 | O6 | 70.4° | 175.0° |
C5 | C4 | O4 | HO4 | 59.4° | 60.2° |
C5 | C4 | C3 | H3 | 60.1° | 62.9° |
C4 | C5 | C6 | H61 | 170.3° | 64.9° |
C4 | C5 | C6 | H62 | 49.0° | 55.0° |
O5 | C5 | C6 | H5 | 116.4° | 119.9° |
O5 | C5 | C6 | O6 | 53.6° | 65.1° |
C5 | O5 | C1 | H1 | 165.2° | 178.8° |
O5 | C5 | C4 | H4 | 56.0° | 62.3° |
O5 | C5 | C6 | H61 | 65.7° | 55.0° |
O5 | C5 | C6 | H62 | 173.0° | 175.0° |
C5 | C6 | O6 | H61 | 119.3° | 120.0° |
C5 | C6 | O6 | H62 | 119.4° | 119.9° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
C6 | C5 | C4 | H4 | 64.4° | 57.6° |
C5 | C6 | H61 | H62 | 121.8° | 119.9° |
O6 | C6 | C5 | H5 | 170.0° | 54.9° |
O6 | C6 | H61 | H62 | 121.9° | 120.0° |
O9 | S1 | O7 | O8 | 122.9° | 132.9° |
O9 | S1 | O7 | H7O | 122.9° | 66.4° |
O8 | S1 | O7 | H7O | 0.0° | 66.5° |
HO3 | O3 | C3 | H3 | 64.9° | 59.8° |
HO4 | O4 | C4 | H4 | 61.1° | 59.9° |
HO6 | O6 | C6 | H61 | 60.7° | 60.0° |
HO6 | O6 | C6 | H62 | 60.6° | 60.0° |
H1 | C1 | C2 | H2 | 39.7° | 57.6° |
H1 | C1 | O1 | HO1 | 60.8° | 60.0° |
H2 | C2 | C3 | H3 | 172.8° | 177.1° |
H3 | C3 | C4 | H4 | 176.5° | 177.1° |
H4 | C4 | C5 | H5 | 175.6° | 177.7° |
H5 | C5 | C6 | H61 | 50.6° | 174.9° |
H5 | C5 | C6 | H62 | 70.6° | 65.1° |