G0S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.40Å | |
C1 | S1 | sing | 1.81Å | 1.77Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.53Å | 1.46Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.42Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | C5 | sing | 1.53Å | 1.50Å | |
C5 | O5 | sing | 1.43Å | 1.47Å | |
C5 | C6 | sing | 1.53Å | 1.47Å | |
C6 | O6 | sing | 1.43Å | 1.38Å | |
S1 | C1A | sing | 1.81Å | 1.76Å | |
C1A | C2A | sing | 1.53Å | 62.36Å | |
C2A | C3A | sing | 1.51Å | 0.00Å | |
C3A | O3A | doub | 1.21Å | 0.00Å | |
C3A | OXT | sing | 1.34Å | 0.00Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C1A | H1A | sing | 1.09Å | 1.10Å | |
C1A | H1B | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C2A | H2A | sing | 1.09Å | 0.00Å | |
C2A | H2B | sing | 1.09Å | 0.00Å | |
OXT | HXT | sing | 0.97Å | 0.00Å | |
C3 | H3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 112.8° | 109.5° |
C2 | C1 | S1 | 111.4° | 109.5° |
C1 | C2 | O2 | 111.3° | 109.5° |
C1 | C2 | C3 | 110.8° | 109.1° |
C2 | C1 | H1 | 108.7° | 109.5° |
C1 | C2 | H2 | 107.6° | 109.5° |
O5 | C1 | S1 | 107.0° | 109.5° |
C1 | O5 | C5 | 112.7° | 114.1° |
O5 | C1 | H1 | 110.6° | 109.4° |
C1 | S1 | C1A | 107.6° | 103.0° |
S1 | C1 | H1 | 106.1° | 109.5° |
O2 | C2 | C3 | 109.4° | 109.5° |
O2 | C2 | H2 | 109.1° | 109.6° |
C2 | O2 | HO2 | 109.5° | 113.9° |
C2 | C3 | O3 | 108.4° | 109.5° |
C2 | C3 | C4 | 113.1° | 109.0° |
C3 | C2 | H2 | 108.6° | 109.6° |
C2 | C3 | H3 | 108.3° | 109.5° |
O3 | C3 | C4 | 109.3° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O3 | C3 | H3 | 108.8° | 109.5° |
C3 | C4 | O4 | 109.7° | 109.5° |
C3 | C4 | C5 | 115.4° | 109.2° |
C3 | C4 | H4 | 109.9° | 109.5° |
C4 | C3 | H3 | 108.9° | 109.6° |
O4 | C4 | C5 | 103.1° | 109.5° |
O4 | C4 | H4 | 109.7° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | O5 | 119.3° | 109.4° |
C4 | C5 | C6 | 117.0° | 109.5° |
C5 | C4 | H4 | 108.8° | 109.6° |
C4 | C5 | H5 | 96.4° | 109.4° |
O5 | C5 | C6 | 119.9° | 109.5° |
O5 | C5 | H5 | 96.6° | 109.5° |
C5 | C6 | O6 | 117.5° | 109.4° |
C6 | C5 | H5 | 96.6° | 109.5° |
C5 | C6 | H61 | 107.4° | 109.5° |
C5 | C6 | H62 | 107.4° | 109.5° |
O6 | C6 | H61 | 107.4° | 109.4° |
O6 | C6 | H62 | 107.4° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
S1 | C1A | C2A | 80.3° | 109.5° |
S1 | C1A | H1A | 116.2° | 109.5° |
S1 | C1A | H1B | 116.2° | 109.5° |
C1A | C2A | C3A | 90.0° | 109.4° |
C2A | C1A | H1A | 116.2° | 109.5° |
C2A | C1A | H1B | 116.2° | 109.5° |
C1A | C2A | H2A | 90.0° | 109.5° |
C1A | C2A | H2B | 90.0° | 109.5° |
C2A | C3A | O3A | 90.0° | 120.1° |
C2A | C3A | OXT | 90.0° | 120.0° |
C3A | C2A | H2A | 90.0° | 109.4° |
C3A | C2A | H2B | 90.0° | 109.4° |
O3A | C3A | OXT | 90.0° | 120.0° |
C3A | OXT | HXT | 90.0° | 117.0° |
H61 | C6 | H62 | 109.5° | 109.5° |
H1A | C1A | H1B | 109.5° | 109.4° |
H2A | C2A | H2B | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | S1 | 122.8° | 120.0° |
C2 | C1 | O5 | H1 | 122.0° | 120.0° |
C2 | C1 | S1 | H1 | 118.2° | 120.1° |
C1 | C2 | O2 | C3 | 122.7° | 119.7° |
C1 | C2 | O2 | H2 | 118.6° | 120.2° |
C1 | C2 | C3 | H2 | 118.0° | 119.9° |
C1 | C2 | C3 | O3 | 176.1° | 176.8° |
C1 | C2 | C3 | C4 | 54.8° | 57.0° |
C2 | C1 | O5 | C5 | 47.8° | 61.1° |
C2 | C1 | S1 | C1A | 161.0° | 175.0° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | H3 | 66.0° | 63.0° |
O5 | C1 | S1 | H1 | 118.1° | 119.9° |
O5 | C1 | C2 | O2 | 178.1° | 177.5° |
O5 | C1 | C2 | C3 | 59.9° | 57.6° |
C1 | O5 | C5 | C4 | 34.0° | 61.1° |
C1 | O5 | C5 | C6 | 168.8° | 178.9° |
O5 | C1 | S1 | C1A | 75.2° | 65.0° |
O5 | C1 | C2 | H2 | 58.6° | 62.4° |
C1 | O5 | C5 | H5 | 67.2° | 58.8° |
S1 | C1 | C2 | O2 | 57.8° | 62.5° |
S1 | C1 | C2 | C3 | 179.7° | 177.6° |
S1 | C1 | O5 | C5 | 170.6° | 178.8° |
C1 | S1 | C1A | C2A | 117.9° | 180.0° |
S1 | C1 | C2 | H2 | 61.7° | 57.7° |
C1 | S1 | C1A | H1A | 127.5° | 60.0° |
C1 | S1 | C1A | H1B | 3.4° | 60.0° |
O2 | C2 | C3 | H2 | 119.0° | 120.2° |
O2 | C2 | C3 | O3 | 60.9° | 63.2° |
O2 | C2 | C3 | C4 | 177.8° | 176.9° |
O2 | C2 | C1 | H1 | 58.8° | 57.5° |
O2 | C2 | C3 | H3 | 57.0° | 56.9° |
C2 | C3 | O3 | C4 | 123.6° | 119.6° |
C2 | C3 | O3 | H3 | 117.6° | 120.2° |
C2 | C3 | C4 | H3 | 120.5° | 119.9° |
C2 | C3 | C4 | O4 | 75.4° | 62.9° |
C2 | C3 | C4 | C5 | 40.5° | 57.0° |
C3 | C2 | C1 | H1 | 63.1° | 62.4° |
C3 | C2 | O2 | HO2 | 57.3° | 179.7° |
C2 | C3 | C4 | H4 | 163.9° | 176.9° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
O3 | C3 | C4 | H3 | 118.7° | 120.2° |
O3 | C3 | C4 | O4 | 45.5° | 56.9° |
O3 | C3 | C4 | C5 | 161.3° | 176.8° |
O3 | C3 | C2 | H2 | 58.1° | 56.9° |
O3 | C3 | C4 | H4 | 75.3° | 63.2° |
C3 | C4 | O4 | C5 | 123.4° | 119.7° |
C3 | C4 | O4 | H4 | 120.9° | 120.1° |
C3 | C4 | C5 | H4 | 124.0° | 119.9° |
C3 | C4 | C5 | O5 | 30.1° | 57.6° |
C3 | C4 | C5 | C6 | 172.0° | 177.6° |
C4 | C3 | C2 | H2 | 63.2° | 63.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | H5 | 71.2° | 62.3° |
C4 | C3 | O3 | HO3 | 56.3° | 179.6° |
O4 | C4 | C5 | H4 | 116.4° | 120.1° |
O4 | C4 | C5 | O5 | 89.5° | 62.3° |
O4 | C4 | C5 | C6 | 68.4° | 57.7° |
O4 | C4 | C5 | H5 | 169.2° | 177.7° |
O4 | C4 | C3 | H3 | 164.2° | 177.2° |
C4 | C5 | O5 | C6 | 157.3° | 120.0° |
C4 | C5 | O5 | H5 | 101.2° | 119.9° |
C4 | C5 | C6 | H5 | 100.7° | 120.0° |
C4 | C5 | C6 | O6 | 163.2° | 175.0° |
C5 | C4 | O4 | HO4 | 56.6° | 179.7° |
C4 | C5 | C6 | H61 | 42.0° | 55.0° |
C4 | C5 | C6 | H62 | 75.6° | 65.0° |
C5 | C4 | C3 | H3 | 80.0° | 62.9° |
O5 | C5 | C6 | H5 | 101.5° | 120.1° |
O5 | C5 | C6 | O6 | 39.0° | 65.1° |
C5 | O5 | C1 | H1 | 74.3° | 58.9° |
O5 | C5 | C4 | H4 | 154.1° | 177.5° |
O5 | C5 | C6 | H61 | 160.2° | 175.0° |
O5 | C5 | C6 | H62 | 82.1° | 54.9° |
C5 | C6 | O6 | H61 | 121.2° | 120.0° |
C5 | C6 | O6 | H62 | 121.2° | 120.0° |
C6 | C5 | C4 | H4 | 48.0° | 62.5° |
C5 | C6 | H61 | H62 | 116.3° | 120.1° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O6 | C6 | C5 | H5 | 62.5° | 55.0° |
O6 | C6 | H61 | H62 | 116.3° | 120.0° |
S1 | C1A | C2A | H1A | 114.5° | 120.0° |
S1 | C1A | C2A | H1B | 114.5° | 120.0° |
S1 | C1A | C2A | C3A | 90.0° | 180.0° |
C1A | S1 | C1 | H1 | 42.8° | 54.9° |
S1 | C1A | H1A | H1B | 134.0° | 120.0° |
S1 | C1A | C2A | H2A | 90.0° | 60.1° |
S1 | C1A | C2A | H2B | 90.0° | 60.0° |
C1A | C2A | C3A | H2A | 90.0° | 119.9° |
C1A | C2A | C3A | H2B | 90.0° | 120.0° |
C1A | C2A | C3A | O3A | 90.0° | 0.0° |
C1A | C2A | C3A | OXT | 90.0° | 180.0° |
C2A | C1A | H1A | H1B | 134.0° | 120.0° |
C1A | C2A | H2A | H2B | 90.0° | 120.1° |
C2A | C3A | O3A | OXT | 90.0° | 179.9° |
C3A | C2A | C1A | H1A | 90.0° | 60.0° |
C3A | C2A | C1A | H1B | 90.0° | 59.9° |
C3A | C2A | H2A | H2B | 90.0° | 120.0° |
C2A | C3A | OXT | HXT | 90.0° | 180.0° |
O3A | C3A | C2A | H2A | 90.0° | 120.0° |
O3A | C3A | C2A | H2B | 90.0° | 120.0° |
O3A | C3A | OXT | HXT | 90.0° | 0.1° |
OXT | C3A | C2A | H2A | 90.0° | 60.1° |
OXT | C3A | C2A | H2B | 90.0° | 60.0° |
H1 | C1 | C2 | H2 | 178.3° | 177.7° |
H2 | C2 | O2 | HO2 | 61.4° | 60.1° |
H2 | C2 | C3 | H3 | 176.0° | 177.1° |
H4 | C4 | O4 | HO4 | 59.1° | 60.2° |
H4 | C4 | C5 | H5 | 52.8° | 57.6° |
H4 | C4 | C3 | H3 | 43.4° | 57.0° |
H5 | C5 | C6 | H61 | 58.7° | 65.0° |
H5 | C5 | C6 | H62 | 176.4° | 175.0° |
H61 | C6 | O6 | HO6 | 58.9° | 60.0° |
H62 | C6 | O6 | HO6 | 58.8° | 60.0° |
H1A | C1A | C2A | H2A | 90.0° | 179.9° |
H1A | C1A | C2A | H2B | 90.0° | 60.0° |
H1B | C1A | C2A | H2A | 90.0° | 60.0° |
H1B | C1A | C2A | H2B | 90.0° | 179.9° |
HO3 | O3 | C3 | H3 | 62.4° | 60.2° |