HTG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S1 | sing | 1.81Å | 1.87Å | |
C1 | C2 | sing | 1.53Å | 1.60Å | |
C1 | O5 | sing | 1.43Å | 1.57Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
S1 | C1' | sing | 1.81Å | 1.86Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | C3 | sing | 1.53Å | 1.61Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.61Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.45Å | |
C4 | C5 | sing | 1.53Å | 1.61Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | O5 | sing | 1.43Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.57Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C1' | C2' | sing | 1.53Å | 1.53Å | |
C1' | H1'1 | sing | 1.09Å | 1.11Å | |
C1' | H1'2 | sing | 1.09Å | 1.11Å | |
C2' | C3' | sing | 1.53Å | 1.53Å | |
C2' | H2'1 | sing | 1.09Å | 1.11Å | |
C2' | H2'2 | sing | 1.09Å | 1.11Å | |
C3' | C4' | sing | 1.53Å | 1.52Å | |
C3' | H3'1 | sing | 1.09Å | 1.12Å | |
C3' | H3'2 | sing | 1.09Å | 1.11Å | |
C4' | C5' | sing | 1.53Å | 1.51Å | |
C4' | H4'1 | sing | 1.09Å | 1.12Å | |
C4' | H4'2 | sing | 1.09Å | 1.12Å | |
C5' | C6' | sing | 1.53Å | 1.52Å | |
C5' | H5'1 | sing | 1.09Å | 1.12Å | |
C5' | H5'2 | sing | 1.09Å | 1.11Å | |
C6' | C7' | sing | 1.53Å | 1.50Å | |
C6' | H6'1 | sing | 1.09Å | 1.12Å | |
C6' | H6'2 | sing | 1.09Å | 1.12Å | |
C7' | H7'1 | sing | 1.09Å | 1.12Å | |
C7' | H7'2 | sing | 1.09Å | 1.11Å | |
C7' | H7'3 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S1 | C1 | C2 | 109.1° | 109.4° |
S1 | C1 | O5 | 112.7° | 109.4° |
S1 | C1 | H1 | 107.0° | 109.4° |
C1 | S1 | C1' | 115.9° | 100.0° |
C2 | C1 | O5 | 108.1° | 109.7° |
C2 | C1 | H1 | 111.7° | 109.4° |
C1 | C2 | O2 | 109.9° | 109.5° |
C1 | C2 | C3 | 109.8° | 109.0° |
C1 | C2 | H2 | 109.5° | 109.7° |
O5 | C1 | H1 | 108.1° | 109.4° |
C1 | O5 | C5 | 115.1° | 107.6° |
S1 | C1' | C2' | 109.4° | 109.5° |
S1 | C1' | H1'1 | 112.3° | 109.5° |
S1 | C1' | H1'2 | 112.3° | 109.5° |
O2 | C2 | C3 | 111.0° | 109.5° |
O2 | C2 | H2 | 108.3° | 109.6° |
C2 | O2 | HO2 | 110.0° | 106.8° |
C3 | C2 | H2 | 108.4° | 109.5° |
C2 | C3 | O3 | 110.3° | 109.8° |
C2 | C3 | C4 | 109.3° | 108.6° |
C2 | C3 | H3 | 109.5° | 109.7° |
O3 | C3 | C4 | 110.9° | 109.6° |
O3 | C3 | H3 | 107.9° | 109.7° |
C3 | O3 | HO3 | 110.3° | 106.7° |
C4 | C3 | H3 | 108.9° | 109.6° |
C3 | C4 | O4 | 110.7° | 109.6° |
C3 | C4 | C5 | 110.3° | 109.0° |
C3 | C4 | H4 | 108.3° | 109.5° |
O4 | C4 | C5 | 110.1° | 109.5° |
O4 | C4 | H4 | 108.5° | 109.5° |
C4 | O4 | HO4 | 110.6° | 106.8° |
C5 | C4 | H4 | 108.9° | 109.6° |
C4 | C5 | O5 | 107.9° | 109.8° |
C4 | C5 | C6 | 110.2° | 109.4° |
C4 | C5 | H5 | 110.7° | 109.4° |
O5 | C5 | C6 | 111.6° | 109.4° |
O5 | C5 | H5 | 109.4° | 109.4° |
C6 | C5 | H5 | 107.0° | 109.4° |
C5 | C6 | O6 | 114.3° | 109.5° |
C5 | C6 | H61 | 110.5° | 109.5° |
C5 | C6 | H62 | 110.4° | 109.5° |
O6 | C6 | H61 | 110.5° | 109.5° |
O6 | C6 | H62 | 110.4° | 109.5° |
C6 | O6 | HO6 | 114.3° | 106.8° |
H61 | C6 | H62 | 99.8° | 109.4° |
C2' | C1' | H1'1 | 112.2° | 109.5° |
C2' | C1' | H1'2 | 112.2° | 109.4° |
C1' | C2' | C3' | 111.4° | 109.5° |
C1' | C2' | H2'1 | 111.5° | 109.5° |
C1' | C2' | H2'2 | 111.5° | 109.4° |
H1'1 | C1' | H1'2 | 98.2° | 109.4° |
C3' | C2' | H2'1 | 111.5° | 109.5° |
C3' | C2' | H2'2 | 111.5° | 109.5° |
C2' | C3' | C4' | 112.3° | 109.5° |
C2' | C3' | H3'1 | 111.2° | 109.5° |
C2' | C3' | H3'2 | 111.2° | 109.5° |
H2'1 | C2' | H2'2 | 98.9° | 109.4° |
C4' | C3' | H3'1 | 111.1° | 109.4° |
C4' | C3' | H3'2 | 111.2° | 109.5° |
C3' | C4' | C5' | 111.9° | 109.5° |
C3' | C4' | H4'1 | 111.3° | 109.4° |
C3' | C4' | H4'2 | 111.3° | 109.5° |
H3'1 | C3' | H3'2 | 99.2° | 109.5° |
C5' | C4' | H4'1 | 111.3° | 109.5° |
C5' | C4' | H4'2 | 111.3° | 109.5° |
C4' | C5' | C6' | 111.1° | 109.4° |
C4' | C5' | H5'1 | 111.6° | 109.5° |
C4' | C5' | H5'2 | 111.6° | 109.5° |
H4'1 | C4' | H4'2 | 99.0° | 109.5° |
C6' | C5' | H5'1 | 111.6° | 109.5° |
C6' | C5' | H5'2 | 111.6° | 109.4° |
C5' | C6' | C7' | 111.1° | 109.4° |
C5' | C6' | H6'1 | 111.6° | 109.5° |
C5' | C6' | H6'2 | 111.6° | 109.4° |
H5'1 | C5' | H5'2 | 98.8° | 109.5° |
C7' | C6' | H6'1 | 111.6° | 109.5° |
C7' | C6' | H6'2 | 111.6° | 109.5° |
C6' | C7' | H7'1 | 111.6° | 109.5° |
C6' | C7' | H7'2 | 111.1° | 109.5° |
C6' | C7' | H7'3 | 111.6° | 109.4° |
H6'1 | C6' | H6'2 | 98.8° | 109.5° |
H7'1 | C7' | H7'2 | 111.6° | 109.5° |
H7'1 | C7' | H7'3 | 98.8° | 109.5° |
H7'2 | C7' | H7'3 | 111.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C1 | C2 | O5 | 123.0° | 120.1° |
S1 | C1 | C2 | H1 | 118.2° | 119.9° |
S1 | C1 | O5 | H1 | 118.1° | 119.9° |
S1 | C1 | C2 | O2 | 57.5° | 58.7° |
S1 | C1 | C2 | C3 | 179.8° | 178.5° |
S1 | C1 | C2 | H2 | 61.3° | 61.5° |
S1 | C1 | O5 | C5 | 179.0° | 172.3° |
C1 | S1 | C1' | C2' | 170.5° | 180.0° |
C1 | S1 | C1' | H1'1 | 64.2° | 59.9° |
C1 | S1 | C1' | H1'2 | 45.3° | 60.0° |
C2 | C1 | O5 | H1 | 121.1° | 120.0° |
C2 | C1 | S1 | C1' | 179.6° | 174.9° |
C1 | C2 | O2 | C3 | 121.7° | 119.5° |
C1 | C2 | O2 | H2 | 119.5° | 120.3° |
C1 | C2 | C3 | H2 | 119.5° | 120.0° |
C1 | C2 | O2 | HO2 | 180.0° | 60.5° |
C1 | C2 | C3 | O3 | 179.3° | 173.6° |
C1 | C2 | C3 | C4 | 58.5° | 53.8° |
C1 | C2 | C3 | H3 | 60.7° | 65.9° |
C2 | C1 | O5 | C5 | 60.3° | 67.6° |
O5 | C1 | S1 | C1' | 60.2° | 64.8° |
O5 | C1 | C2 | O2 | 179.6° | 178.8° |
O5 | C1 | C2 | C3 | 57.2° | 61.4° |
O5 | C1 | C2 | H2 | 61.6° | 58.6° |
C1 | O5 | C5 | C4 | 59.6° | 67.6° |
C1 | O5 | C5 | C6 | 179.2° | 172.4° |
C1 | O5 | C5 | H5 | 60.9° | 52.5° |
H1 | C1 | S1 | C1' | 58.5° | 55.0° |
H1 | C1 | C2 | O2 | 60.7° | 61.2° |
H1 | C1 | C2 | C3 | 61.6° | 58.6° |
H1 | C1 | C2 | H2 | 179.5° | 178.6° |
H1 | C1 | O5 | C5 | 60.9° | 52.4° |
S1 | C1' | C2' | H1'1 | 125.3° | 120.1° |
S1 | C1' | C2' | H1'2 | 125.3° | 120.0° |
S1 | C1' | H1'1 | H1'2 | 118.2° | 120.0° |
S1 | C1' | C2' | C3' | 180.0° | 180.0° |
S1 | C1' | C2' | H2'1 | 54.8° | 60.0° |
S1 | C1' | C2' | H2'2 | 54.7° | 60.0° |
O2 | C2 | C3 | H2 | 118.8° | 120.2° |
O2 | C2 | C3 | O3 | 57.6° | 66.6° |
O2 | C2 | C3 | C4 | 179.8° | 173.7° |
O2 | C2 | C3 | H3 | 61.0° | 54.0° |
C3 | C2 | O2 | HO2 | 58.4° | 180.0° |
C2 | C3 | O3 | C4 | 121.3° | 119.1° |
C2 | C3 | O3 | H3 | 119.6° | 120.5° |
C2 | C3 | C4 | H3 | 119.6° | 119.8° |
C2 | C3 | O3 | HO3 | 180.0° | 60.9° |
C2 | C3 | C4 | O4 | 179.8° | 173.7° |
C2 | C3 | C4 | C5 | 58.2° | 53.8° |
C2 | C3 | C4 | H4 | 60.9° | 66.1° |
H2 | C2 | O2 | HO2 | 60.4° | 59.9° |
H2 | C2 | C3 | O3 | 61.2° | 53.6° |
H2 | C2 | C3 | C4 | 61.0° | 66.2° |
H2 | C2 | C3 | H3 | 179.8° | 174.1° |
O3 | C3 | C4 | H3 | 118.6° | 120.4° |
O3 | C3 | C4 | O4 | 58.0° | 66.5° |
O3 | C3 | C4 | C5 | 179.9° | 173.6° |
O3 | C3 | C4 | H4 | 60.9° | 53.7° |
C4 | C3 | O3 | HO3 | 58.7° | 180.0° |
C3 | C4 | O4 | C5 | 122.1° | 119.6° |
C3 | C4 | O4 | H4 | 118.8° | 120.2° |
C3 | C4 | C5 | H4 | 118.8° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.4° |
C3 | C4 | C5 | O5 | 57.2° | 61.3° |
C3 | C4 | C5 | C6 | 179.2° | 178.7° |
C3 | C4 | C5 | H5 | 62.5° | 58.8° |
H3 | C3 | O3 | HO3 | 60.4° | 59.7° |
H3 | C3 | C4 | O4 | 60.6° | 53.9° |
H3 | C3 | C4 | C5 | 61.4° | 66.0° |
H3 | C3 | C4 | H4 | 179.5° | 174.1° |
O4 | C4 | C5 | H4 | 118.9° | 120.2° |
O4 | C4 | C5 | O5 | 179.5° | 178.8° |
O4 | C4 | C5 | C6 | 58.4° | 58.7° |
O4 | C4 | C5 | H5 | 59.8° | 61.1° |
C5 | C4 | O4 | HO4 | 57.9° | 180.0° |
C4 | C5 | O5 | C6 | 121.2° | 120.1° |
C4 | C5 | O5 | H5 | 120.5° | 120.1° |
C4 | C5 | C6 | H5 | 120.5° | 119.8° |
C4 | C5 | C6 | O6 | 64.2° | 174.7° |
C4 | C5 | C6 | H61 | 61.0° | 54.7° |
C4 | C5 | C6 | H62 | 170.5° | 65.3° |
H4 | C4 | O4 | HO4 | 61.2° | 59.8° |
H4 | C4 | C5 | O5 | 61.6° | 58.6° |
H4 | C4 | C5 | C6 | 60.5° | 61.5° |
H4 | C4 | C5 | H5 | 178.7° | 178.7° |
O5 | C5 | C6 | H5 | 119.6° | 119.8° |
O5 | C5 | C6 | O6 | 55.7° | 65.0° |
O5 | C5 | C6 | H61 | 179.1° | 175.0° |
O5 | C5 | C6 | H62 | 69.6° | 55.1° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 116.3° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
H5 | C5 | C6 | O6 | 175.3° | 54.9° |
H5 | C5 | C6 | H61 | 59.4° | 65.1° |
H5 | C5 | C6 | H62 | 50.0° | 174.9° |
O6 | C6 | H61 | H62 | 116.3° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 59.9° |
C2' | C1' | H1'1 | H1'2 | 118.1° | 119.9° |
C1' | C2' | C3' | H2'1 | 125.2° | 120.0° |
C1' | C2' | C3' | H2'2 | 125.2° | 120.0° |
C1' | C2' | H2'1 | H2'2 | 117.4° | 119.9° |
C1' | C2' | C3' | C4' | 113.4° | 180.0° |
C1' | C2' | C3' | H3'1 | 11.9° | 60.0° |
C1' | C2' | C3' | H3'2 | 121.4° | 60.0° |
H1'1 | C1' | C2' | C3' | 54.7° | 60.0° |
H1'1 | C1' | C2' | H2'1 | 179.9° | 180.0° |
H1'1 | C1' | C2' | H2'2 | 70.5° | 60.1° |
H1'2 | C1' | C2' | C3' | 54.8° | 60.0° |
H1'2 | C1' | C2' | H2'1 | 70.5° | 60.0° |
H1'2 | C1' | C2' | H2'2 | 180.0° | 180.0° |
C3' | C2' | H2'1 | H2'2 | 117.4° | 120.0° |
C2' | C3' | C4' | H3'1 | 125.3° | 120.0° |
C2' | C3' | C4' | H3'2 | 125.3° | 120.0° |
C2' | C3' | H3'1 | H3'2 | 117.1° | 120.0° |
C2' | C3' | C4' | C5' | 131.4° | 180.0° |
C2' | C3' | C4' | H4'1 | 6.2° | 60.0° |
C2' | C3' | C4' | H4'2 | 103.3° | 60.0° |
H2'1 | C2' | C3' | C4' | 121.4° | 60.0° |
H2'1 | C2' | C3' | H3'1 | 113.3° | 180.0° |
H2'1 | C2' | C3' | H3'2 | 3.9° | 60.0° |
H2'2 | C2' | C3' | C4' | 11.9° | 60.0° |
H2'2 | C2' | C3' | H3'1 | 137.2° | 60.0° |
H2'2 | C2' | C3' | H3'2 | 113.4° | 180.0° |
C4' | C3' | H3'1 | H3'2 | 117.0° | 120.0° |
C3' | C4' | C5' | H4'1 | 125.3° | 120.0° |
C3' | C4' | C5' | H4'2 | 125.3° | 120.0° |
C3' | C4' | H4'1 | H4'2 | 117.2° | 120.0° |
C3' | C4' | C5' | C6' | 172.4° | 179.9° |
C3' | C4' | C5' | H5'1 | 62.4° | 60.0° |
C3' | C4' | C5' | H5'2 | 47.1° | 60.0° |
H3'1 | C3' | C4' | C5' | 103.3° | 60.0° |
H3'1 | C3' | C4' | H4'1 | 131.4° | 180.0° |
H3'1 | C3' | C4' | H4'2 | 22.0° | 60.0° |
H3'2 | C3' | C4' | C5' | 6.2° | 60.0° |
H3'2 | C3' | C4' | H4'1 | 119.1° | 60.0° |
H3'2 | C3' | C4' | H4'2 | 131.4° | 179.9° |
C5' | C4' | H4'1 | H4'2 | 117.2° | 120.0° |
C4' | C5' | C6' | H5'1 | 125.3° | 120.0° |
C4' | C5' | C6' | H5'2 | 125.3° | 119.9° |
C4' | C5' | H5'1 | H5'2 | 117.5° | 120.0° |
C4' | C5' | C6' | C7' | 165.8° | NaN° |
C4' | C5' | C6' | H6'1 | 40.5° | 60.0° |
C4' | C5' | C6' | H6'2 | 68.9° | 60.1° |
H4'1 | C4' | C5' | C6' | 47.1° | 60.0° |
H4'1 | C4' | C5' | H5'1 | 172.3° | 180.0° |
H4'1 | C4' | C5' | H5'2 | 78.2° | 59.9° |
H4'2 | C4' | C5' | C6' | 62.4° | 60.1° |
H4'2 | C4' | C5' | H5'1 | 62.9° | 60.0° |
H4'2 | C4' | C5' | H5'2 | 172.4° | 180.0° |
C6' | C5' | H5'1 | H5'2 | 117.5° | 120.0° |
C5' | C6' | C7' | H6'1 | 125.3° | 120.1° |
C5' | C6' | C7' | H6'2 | 125.3° | 119.9° |
C5' | C6' | H6'1 | H6'2 | 117.5° | 120.0° |
C5' | C6' | C7' | H7'1 | 54.7° | 60.1° |
C5' | C6' | C7' | H7'2 | 180.0° | 60.0° |
C5' | C6' | C7' | H7'3 | 54.7° | 179.9° |
H5'1 | C5' | C6' | C7' | 68.9° | 60.0° |
H5'1 | C5' | C6' | H6'1 | 165.8° | 180.0° |
H5'1 | C5' | C6' | H6'2 | 56.3° | 60.0° |
H5'2 | C5' | C6' | C7' | 40.5° | 60.1° |
H5'2 | C5' | C6' | H6'1 | 84.7° | 60.0° |
H5'2 | C5' | C6' | H6'2 | 165.8° | 180.0° |
C7' | C6' | H6'1 | H6'2 | 117.5° | 120.0° |
C6' | C7' | H7'1 | H7'2 | 125.0° | 120.0° |
C6' | C7' | H7'1 | H7'3 | 117.5° | 120.0° |
C6' | C7' | H7'2 | H7'3 | 125.3° | 120.0° |
H6'1 | C6' | C7' | H7'1 | 180.0° | 60.0° |
H6'1 | C6' | C7' | H7'2 | 54.7° | 180.0° |
H6'1 | C6' | C7' | H7'3 | 70.5° | 60.0° |
H6'2 | C6' | C7' | H7'1 | 70.5° | 180.0° |
H6'2 | C6' | C7' | H7'2 | 54.7° | 59.9° |
H6'2 | C6' | C7' | H7'3 | NaN° | 60.0° |
H7'1 | C7' | H7'2 | H7'3 | 109.5° | 120.0° |