STH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | O8 | sing | 1.43Å | 1.37Å | |
C8 | C1 | sing | 1.51Å | 1.49Å | |
C8 | S7 | sing | 1.82Å | 1.42Å | |
C8 | H8 | sing | 1.09Å | 1.12Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
C1 | C2 | doub | 1.38Å | 1.48Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
C2 | O2 | sing | 1.35Å | 1.42Å | |
C3 | C4 | doub | 1.37Å | 1.43Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | O2 | sing | 1.41Å | 1.42Å | |
C7 | N7 | sing | 1.47Å | 1.38Å | |
C7 | S7 | sing | 1.82Å | 1.62Å | |
C7 | H7 | sing | 1.09Å | 1.11Å | |
N7 | HN71 | sing | 1.01Å | 1.02Å | |
N7 | HN72 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | C8 | C1 | 121.7° | 109.5° |
O8 | C8 | S7 | 118.7° | 109.5° |
O8 | C8 | H8 | 78.3° | 109.5° |
C8 | O8 | HO8 | 121.7° | 106.8° |
C1 | C8 | S7 | 119.6° | 109.3° |
C1 | C8 | H8 | 45.8° | 109.5° |
C8 | C1 | C2 | 119.5° | 124.5° |
C8 | C1 | C6 | 122.3° | 115.5° |
S7 | C8 | H8 | 158.3° | 109.5° |
C8 | S7 | C7 | 116.8° | 97.6° |
C2 | C1 | C6 | 118.2° | 120.0° |
C1 | C2 | C3 | 119.5° | 118.4° |
C1 | C2 | O2 | 122.0° | 127.7° |
C1 | C6 | C5 | 121.2° | 121.1° |
C1 | C6 | H6 | 120.8° | 119.5° |
C3 | C2 | O2 | 118.6° | 113.9° |
C2 | C3 | C4 | 120.5° | 121.4° |
C2 | C3 | H3 | 119.8° | 119.3° |
C2 | O2 | C7 | 119.0° | 113.6° |
C4 | C3 | H3 | 119.7° | 119.4° |
C3 | C4 | C5 | 120.6° | 119.8° |
C3 | C4 | H4 | 119.5° | 120.1° |
C5 | C4 | H4 | 119.9° | 120.1° |
C4 | C5 | C6 | 120.1° | 119.3° |
C4 | C5 | H5 | 120.6° | 120.3° |
C6 | C5 | H5 | 119.3° | 120.3° |
C5 | C6 | H6 | 118.1° | 119.5° |
O2 | C7 | N7 | 108.1° | 109.7° |
O2 | C7 | S7 | 116.9° | 108.2° |
O2 | C7 | H7 | 105.5° | 109.7° |
N7 | C7 | S7 | 110.0° | 109.7° |
N7 | C7 | H7 | 113.0° | 109.7° |
C7 | N7 | HN71 | 112.7° | 106.7° |
C7 | N7 | HN72 | 108.1° | 106.7° |
S7 | C7 | H7 | 103.4° | 109.8° |
HN71 | N7 | HN72 | 112.7° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C8 | C1 | S7 | 179.5° | 120.0° |
O8 | C8 | C1 | H8 | 20.8° | 120.1° |
O8 | C8 | S7 | H8 | 138.2° | 120.1° |
O8 | C8 | C1 | C2 | 179.4° | 103.6° |
O8 | C8 | C1 | C6 | 0.5° | 75.0° |
O8 | C8 | S7 | C7 | 167.3° | 78.2° |
C1 | C8 | S7 | H8 | 42.2° | 119.9° |
C1 | C8 | O8 | HO8 | 180.0° | 180.0° |
C8 | C1 | C2 | C6 | 179.0° | 178.6° |
C8 | C1 | C2 | C3 | 180.0° | 177.2° |
C8 | C1 | C2 | O2 | 0.6° | 3.2° |
C8 | C1 | C6 | C5 | 179.9° | 177.6° |
C8 | C1 | C6 | H6 | 0.1° | 2.4° |
C1 | C8 | S7 | C7 | 12.3° | 41.8° |
S7 | C8 | O8 | HO8 | 0.4° | 60.2° |
S7 | C8 | C1 | C2 | 1.0° | 16.3° |
S7 | C8 | C1 | C6 | 179.9° | 165.0° |
C8 | S7 | C7 | O2 | 27.5° | 66.6° |
C8 | S7 | C7 | N7 | 151.1° | 173.7° |
C8 | S7 | C7 | H7 | 87.9° | 53.1° |
H8 | C8 | O8 | HO8 | 165.0° | 59.9° |
H8 | C8 | C1 | C2 | 158.6° | 136.3° |
H8 | C8 | C1 | C6 | 20.3° | 45.0° |
H8 | C8 | S7 | C7 | 54.5° | 161.8° |
C1 | C2 | C3 | O2 | 179.4° | 179.7° |
C1 | C2 | C3 | C4 | 0.8° | 0.9° |
C1 | C2 | C3 | H3 | 179.2° | 179.1° |
C2 | C1 | C6 | C5 | 1.0° | 1.1° |
C2 | C1 | C6 | H6 | 179.0° | 178.9° |
C1 | C2 | O2 | C7 | 15.4° | 28.0° |
C6 | C1 | C2 | C3 | 1.1° | 1.5° |
C6 | C1 | C2 | O2 | 179.5° | 178.2° |
C1 | C6 | C5 | C4 | 0.7° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 179.3° | 179.9° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.5° | 0.1° |
C2 | C3 | C4 | H4 | 179.5° | 179.8° |
C3 | C2 | O2 | C7 | 164.0° | 152.3° |
O2 | C2 | C3 | C4 | 179.8° | 178.8° |
O2 | C2 | C3 | H3 | 0.2° | 1.2° |
C2 | O2 | C7 | N7 | 153.2° | 178.8° |
C2 | O2 | C7 | S7 | 28.5° | 61.5° |
C2 | O2 | C7 | H7 | 85.7° | 58.3° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.4° | 0.5° |
C3 | C4 | C5 | H5 | 179.6° | 179.4° |
H3 | C3 | C4 | C5 | 179.5° | 179.9° |
H3 | C3 | C4 | H4 | 0.5° | 0.2° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.4° | 179.9° |
H4 | C4 | C5 | C6 | 179.6° | 179.4° |
H4 | C4 | C5 | H5 | 0.4° | 0.6° |
H5 | C5 | C6 | H6 | 0.7° | 0.0° |
O2 | C7 | N7 | S7 | 128.7° | 118.8° |
O2 | C7 | N7 | H7 | 116.4° | 120.6° |
O2 | C7 | S7 | H7 | 115.4° | 119.7° |
O2 | C7 | N7 | HN71 | 54.7° | 60.6° |
O2 | C7 | N7 | HN72 | 180.0° | 174.4° |
N7 | C7 | S7 | H7 | 120.9° | 120.6° |
C7 | N7 | HN71 | HN72 | 122.7° | 113.8° |
S7 | C7 | N7 | HN71 | 176.6° | 179.4° |
S7 | C7 | N7 | HN72 | 51.3° | 66.9° |
H7 | C7 | N7 | HN71 | 61.6° | 60.0° |
H7 | C7 | N7 | HN72 | 63.6° | 53.8° |