GTM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.44Å | |
C1 | O5 | sing | 1.43Å | 1.41Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C4 | S4 | sing | 1.81Å | 1.83Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.42Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.39Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C7 | O1 | sing | 1.43Å | 1.42Å | |
C7 | H7C1 | sing | 1.09Å | 1.10Å | |
C7 | H7C2 | sing | 1.09Å | 1.10Å | |
C7 | H7C3 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.99Å | |
O3 | HO3 | sing | 0.97Å | 0.99Å | |
S4 | HS4 | sing | 1.34Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.99Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 111.3° | 109.4° |
C2 | C1 | O5 | 109.0° | 109.8° |
C2 | C1 | H1 | 108.9° | 109.4° |
C1 | C2 | C3 | 111.2° | 109.1° |
C1 | C2 | O2 | 106.2° | 109.6° |
C1 | C2 | H2 | 111.7° | 109.6° |
O1 | C1 | O5 | 110.5° | 109.5° |
O1 | C1 | H1 | 107.4° | 109.3° |
C1 | O1 | C7 | 116.7° | 106.8° |
O5 | C1 | H1 | 109.7° | 109.4° |
C1 | O5 | C5 | 118.8° | 107.7° |
C3 | C2 | O2 | 112.9° | 109.6° |
C3 | C2 | H2 | 104.8° | 109.5° |
C2 | C3 | C4 | 112.1° | 108.6° |
C2 | C3 | O3 | 110.4° | 109.8° |
C2 | C3 | H3 | 106.8° | 109.6° |
O2 | C2 | H2 | 110.0° | 109.5° |
C2 | O2 | HO2 | 109.5° | 106.8° |
C4 | C3 | O3 | 108.7° | 109.7° |
C4 | C3 | H3 | 108.5° | 109.6° |
C3 | C4 | C5 | 109.0° | 109.0° |
C3 | C4 | S4 | 112.9° | 109.6° |
C3 | C4 | H4 | 106.9° | 109.6° |
O3 | C3 | H3 | 110.3° | 109.6° |
C3 | O3 | HO3 | 109.5° | 106.8° |
C5 | C4 | S4 | 107.8° | 109.6° |
C5 | C4 | H4 | 112.1° | 109.5° |
C4 | C5 | C6 | 108.9° | 109.4° |
C4 | C5 | O5 | 111.7° | 109.8° |
C4 | C5 | H5 | 108.2° | 109.4° |
S4 | C4 | H4 | 108.1° | 109.5° |
C4 | S4 | HS4 | 112.9° | 100.0° |
C6 | C5 | O5 | 108.8° | 109.5° |
C6 | C5 | H5 | 111.1° | 109.4° |
C5 | C6 | O6 | 104.9° | 109.5° |
C5 | C6 | H61 | 110.6° | 109.5° |
C5 | C6 | H62 | 112.1° | 109.4° |
O5 | C5 | H5 | 108.2° | 109.4° |
O6 | C6 | H61 | 110.6° | 109.5° |
O6 | C6 | H62 | 112.1° | 109.5° |
C6 | O6 | HO6 | 109.5° | 106.9° |
H61 | C6 | H62 | 106.6° | 109.5° |
O1 | C7 | H7C1 | 109.5° | 109.5° |
O1 | C7 | H7C2 | 109.5° | 109.4° |
O1 | C7 | H7C3 | 109.4° | 109.5° |
H7C1 | C7 | H7C2 | 109.5° | 109.5° |
H7C1 | C7 | H7C3 | 109.5° | 109.5° |
H7C2 | C7 | H7C3 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 121.3° | 120.4° |
C2 | C1 | O1 | H1 | 119.1° | 119.8° |
C2 | C1 | O5 | H1 | 119.2° | 120.0° |
C1 | C2 | C3 | O2 | 119.4° | 120.0° |
C1 | C2 | C3 | H2 | 120.9° | 119.9° |
C1 | C2 | O2 | H2 | 121.1° | 120.2° |
C1 | C2 | C3 | C4 | 54.2° | 53.7° |
C1 | C2 | C3 | O3 | 175.6° | 173.6° |
C1 | C2 | C3 | H3 | 64.5° | 66.0° |
C2 | C1 | O5 | C5 | 54.7° | 67.5° |
C2 | C1 | O1 | C7 | 161.6° | 179.8° |
C1 | C2 | O2 | HO2 | 106.4° | 60.4° |
O1 | C1 | O5 | H1 | 118.2° | 119.8° |
O1 | C1 | C2 | C3 | 174.0° | 178.5° |
O1 | C1 | C2 | O2 | 62.7° | 58.6° |
O1 | C1 | C2 | H2 | 57.2° | 61.6° |
O1 | C1 | O5 | C5 | 177.3° | 172.3° |
C1 | O1 | C7 | H7C1 | 32.1° | 179.9° |
C1 | O1 | C7 | H7C2 | 87.9° | 60.1° |
C1 | O1 | C7 | H7C3 | 152.1° | 59.9° |
O5 | C1 | C2 | C3 | 51.8° | 61.2° |
O5 | C1 | C2 | O2 | 175.1° | 178.8° |
O5 | C1 | C2 | H2 | 65.0° | 58.6° |
C1 | O5 | C5 | C4 | 55.6° | 67.5° |
C1 | O5 | C5 | C6 | 175.8° | 172.4° |
C1 | O5 | C5 | H5 | 63.4° | 52.5° |
O5 | C1 | O1 | C7 | 40.3° | 59.7° |
H1 | C1 | C2 | C3 | 67.9° | 58.8° |
H1 | C1 | C2 | O2 | 55.4° | 61.2° |
H1 | C1 | C2 | H2 | 175.3° | 178.6° |
H1 | C1 | O5 | C5 | 64.5° | 52.5° |
H1 | C1 | O1 | C7 | 79.3° | 60.1° |
C3 | C2 | O2 | H2 | 116.7° | 120.1° |
C2 | C3 | C4 | O3 | 122.3° | 120.0° |
C2 | C3 | C4 | H3 | 117.7° | 119.7° |
C2 | C3 | O3 | H3 | 117.8° | 120.4° |
C2 | C3 | C4 | C5 | 52.6° | 53.7° |
C2 | C3 | C4 | S4 | 172.4° | 173.6° |
C2 | C3 | C4 | H4 | 68.8° | 66.2° |
C3 | C2 | O2 | HO2 | 15.8° | 179.9° |
C2 | C3 | O3 | HO3 | 144.9° | 60.7° |
O2 | C2 | C3 | C4 | 173.6° | 173.7° |
O2 | C2 | C3 | O3 | 65.0° | 66.4° |
O2 | C2 | C3 | H3 | 54.9° | 54.0° |
H2 | C2 | C3 | C4 | 66.7° | 66.2° |
H2 | C2 | C3 | O3 | 54.7° | 53.7° |
H2 | C2 | C3 | H3 | 174.6° | 174.1° |
H2 | C2 | O2 | HO2 | 132.5° | 59.8° |
C4 | C3 | O3 | H3 | 118.9° | 120.3° |
C3 | C4 | C5 | S4 | 122.9° | 120.0° |
C3 | C4 | C5 | H4 | 118.2° | 119.9° |
C3 | C4 | S4 | H4 | 118.1° | 120.2° |
C3 | C4 | C5 | C6 | 171.1° | 178.7° |
C3 | C4 | C5 | O5 | 50.9° | 61.2° |
C3 | C4 | C5 | H5 | 68.1° | 58.9° |
C4 | C3 | O3 | HO3 | 91.8° | 180.0° |
C3 | C4 | S4 | HS4 | 180.0° | 60.4° |
O3 | C3 | C4 | C5 | 174.9° | 173.6° |
O3 | C3 | C4 | S4 | 65.3° | 66.4° |
O3 | C3 | C4 | H4 | 53.6° | 53.8° |
H3 | C3 | C4 | C5 | 65.1° | 66.0° |
H3 | C3 | C4 | S4 | 54.7° | 53.9° |
H3 | C3 | C4 | H4 | 173.5° | 174.1° |
H3 | C3 | O3 | HO3 | 27.1° | 59.7° |
C5 | C4 | S4 | H4 | 121.4° | 120.1° |
C4 | C5 | C6 | O5 | 122.0° | 120.4° |
C4 | C5 | C6 | H5 | 119.0° | 119.8° |
C4 | C5 | O5 | H5 | 119.0° | 120.1° |
C4 | C5 | C6 | O6 | 179.6° | 179.7° |
C4 | C5 | C6 | H61 | 60.3° | 59.6° |
C4 | C5 | C6 | H62 | 58.5° | 60.4° |
C5 | C4 | S4 | HS4 | 59.5° | 180.0° |
S4 | C4 | C5 | C6 | 66.0° | 58.7° |
S4 | C4 | C5 | O5 | 173.8° | 178.8° |
S4 | C4 | C5 | H5 | 54.8° | 61.1° |
H4 | C4 | C5 | C6 | 53.0° | 61.5° |
H4 | C4 | C5 | O5 | 67.3° | 58.7° |
H4 | C4 | C5 | H5 | 173.8° | 178.8° |
H4 | C4 | S4 | HS4 | 61.9° | 59.9° |
C6 | C5 | O5 | H5 | 120.8° | 119.9° |
C5 | C6 | O6 | H61 | 119.3° | 120.1° |
C5 | C6 | O6 | H62 | 121.9° | 120.0° |
C5 | C6 | H61 | H62 | 122.1° | 120.0° |
C5 | C6 | O6 | HO6 | 79.8° | 180.0° |
O5 | C5 | C6 | O6 | 57.6° | 60.0° |
O5 | C5 | C6 | H61 | 61.7° | 180.0° |
O5 | C5 | C6 | H62 | 179.5° | 60.0° |
H5 | C5 | C6 | O6 | 61.4° | 59.9° |
H5 | C5 | C6 | H61 | 179.3° | 60.1° |
H5 | C5 | C6 | H62 | 60.5° | 179.9° |
O6 | C6 | H61 | H62 | 122.1° | 120.0° |
H61 | C6 | O6 | HO6 | 161.0° | 59.9° |
H62 | C6 | O6 | HO6 | 42.2° | 60.0° |
O1 | C7 | H7C1 | H7C2 | 120.0° | 119.9° |
O1 | C7 | H7C1 | H7C3 | 120.0° | 120.1° |
O1 | C7 | H7C2 | H7C3 | 120.0° | 120.0° |
H7C1 | C7 | H7C2 | H7C3 | 120.0° | 120.0° |