NGT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.52Å | 1.56Å | |
C1 | S1 | sing | 1.82Å | 1.86Å | |
C1 | O5 | sing | 1.37Å | 1.40Å | |
C1 | HC1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.52Å | 1.57Å | |
C2 | N2 | sing | 1.46Å | 1.46Å | |
C2 | HC2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.52Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | HC3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | HC4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.42Å | 1.48Å | |
C5 | HC5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | HC61 | sing | 1.09Å | 1.12Å | |
C6 | HC62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C7 | N2 | doub | 1.29Å | 1.26Å | |
C7 | S1 | sing | 1.79Å | 1.77Å | |
C8 | HC81 | sing | 1.09Å | 1.12Å | |
C8 | HC82 | sing | 1.09Å | 1.11Å | |
C8 | HC83 | sing | 1.09Å | 1.12Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | S1 | 102.2° | 100.1° |
C2 | C1 | O5 | 117.9° | 121.4° |
C2 | C1 | HC1 | 110.1° | 105.9° |
C1 | C2 | C3 | 111.6° | 114.0° |
C1 | C2 | N2 | 107.7° | 110.9° |
C1 | C2 | HC2 | 109.2° | 107.9° |
S1 | C1 | O5 | 112.6° | 113.4° |
S1 | C1 | HC1 | 115.6° | 106.6° |
C1 | S1 | C7 | 88.6° | 97.7° |
O5 | C1 | HC1 | 99.0° | 108.3° |
C1 | O5 | C5 | 116.8° | 112.2° |
C3 | C2 | N2 | 109.3° | 108.3° |
C3 | C2 | HC2 | 107.6° | 107.8° |
C2 | C3 | C4 | 112.8° | 111.9° |
C2 | C3 | O3 | 109.7° | 109.1° |
C2 | C3 | HC3 | 107.3° | 109.0° |
N2 | C2 | HC2 | 111.5° | 107.7° |
C2 | N2 | C7 | 114.1° | 121.5° |
C4 | C3 | O3 | 110.4° | 108.9° |
C4 | C3 | HC3 | 106.6° | 108.9° |
C3 | C4 | C5 | 110.2° | 107.6° |
C3 | C4 | O4 | 109.1° | 109.9° |
C3 | C4 | HC4 | 109.5° | 109.8° |
O3 | C3 | HC3 | 109.9° | 109.0° |
C3 | O3 | HO3 | 109.7° | 106.9° |
C5 | C4 | O4 | 110.2° | 109.9° |
C5 | C4 | HC4 | 108.3° | 109.8° |
C4 | C5 | C6 | 113.9° | 109.8° |
C4 | C5 | O5 | 110.1° | 107.8° |
C4 | C5 | HC5 | 105.4° | 109.7° |
O4 | C4 | HC4 | 109.5° | 109.8° |
C4 | O4 | HO4 | 109.1° | 106.8° |
C6 | C5 | O5 | 107.6° | 109.8° |
C6 | C5 | HC5 | 108.0° | 109.8° |
C5 | C6 | O6 | 110.8° | 109.5° |
C5 | C6 | HC61 | 111.7° | 109.4° |
C5 | C6 | HC62 | 111.7° | 109.5° |
O5 | C5 | HC5 | 112.0° | 109.8° |
O6 | C6 | HC61 | 111.7° | 109.4° |
O6 | C6 | HC62 | 111.7° | 109.5° |
C6 | O6 | HO6 | 110.8° | 106.8° |
HC61 | C6 | HC62 | 98.7° | 109.5° |
C8 | C7 | N2 | 126.1° | 127.3° |
C8 | C7 | S1 | 117.1° | 127.3° |
C7 | C8 | HC81 | 126.1° | 109.5° |
C7 | C8 | HC82 | 106.4° | 109.5° |
C7 | C8 | HC83 | 106.4° | 109.4° |
N2 | C7 | S1 | 116.8° | 105.3° |
HC81 | C8 | HC82 | 106.4° | 109.5° |
HC81 | C8 | HC83 | 106.3° | 109.5° |
HC82 | C8 | HC83 | 103.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | S1 | O5 | 127.5° | 130.8° |
C2 | C1 | S1 | HC1 | 119.6° | 110.1° |
C2 | C1 | O5 | HC1 | 118.6° | 122.8° |
C1 | C2 | C3 | N2 | 119.0° | 124.0° |
C1 | C2 | C3 | HC2 | 119.8° | 119.7° |
C1 | C2 | N2 | HC2 | 119.8° | 117.8° |
C1 | C2 | C3 | C4 | 41.5° | 29.5° |
C1 | C2 | C3 | O3 | 165.1° | 150.1° |
C1 | C2 | C3 | HC3 | 75.6° | 91.0° |
C2 | C1 | O5 | C5 | 45.0° | 40.9° |
C1 | C2 | N2 | C7 | 25.0° | 15.0° |
C2 | C1 | S1 | C7 | 26.5° | 18.6° |
S1 | C1 | O5 | HC1 | 122.7° | 118.1° |
S1 | C1 | C2 | C3 | 87.0° | 102.0° |
S1 | C1 | C2 | N2 | 33.0° | 20.5° |
S1 | C1 | C2 | HC2 | 154.2° | 138.2° |
S1 | C1 | O5 | C5 | 73.6° | 78.3° |
C1 | S1 | C7 | C8 | 163.4° | 167.6° |
C1 | S1 | C7 | N2 | 15.8° | 12.1° |
O5 | C1 | C2 | C3 | 37.1° | 23.5° |
O5 | C1 | C2 | N2 | 157.0° | 146.0° |
O5 | C1 | C2 | HC2 | 81.7° | 96.2° |
C1 | O5 | C5 | C4 | 54.7° | 63.1° |
C1 | O5 | C5 | C6 | 179.3° | 177.2° |
C1 | O5 | C5 | HC5 | 62.2° | 56.3° |
O5 | C1 | S1 | C7 | 154.0° | 149.5° |
HC1 | C1 | C2 | C3 | 149.6° | 147.4° |
HC1 | C1 | C2 | N2 | 90.4° | 90.1° |
HC1 | C1 | C2 | HC2 | 30.9° | 27.6° |
HC1 | C1 | O5 | C5 | 163.6° | 163.7° |
HC1 | C1 | S1 | C7 | 93.1° | 91.5° |
C3 | C2 | N2 | HC2 | 118.8° | 116.4° |
C2 | C3 | C4 | O3 | 123.2° | 120.7° |
C2 | C3 | C4 | HC3 | 117.5° | 120.6° |
C2 | C3 | O3 | HC3 | 117.8° | 118.9° |
C2 | C3 | C4 | C5 | 53.4° | 52.2° |
C2 | C3 | C4 | O4 | 174.5° | 171.9° |
C2 | C3 | C4 | HC4 | 65.7° | 67.2° |
C3 | C2 | N2 | C7 | 96.5° | 110.9° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
N2 | C2 | C3 | C4 | 160.5° | 153.5° |
N2 | C2 | C3 | O3 | 75.9° | 85.9° |
N2 | C2 | C3 | HC3 | 43.4° | 32.9° |
C2 | N2 | C7 | C8 | 178.0° | 179.4° |
C2 | N2 | C7 | S1 | 3.0° | 0.3° |
HC2 | C2 | C3 | C4 | 78.3° | 90.2° |
HC2 | C2 | C3 | O3 | 45.3° | 30.4° |
HC2 | C2 | C3 | HC3 | 164.6° | 149.2° |
HC2 | C2 | N2 | C7 | 144.7° | 132.8° |
C4 | C3 | O3 | HC3 | 117.3° | 118.7° |
C3 | C4 | C5 | O4 | 120.4° | 119.7° |
C3 | C4 | C5 | HC4 | 119.8° | 119.4° |
C3 | C4 | O4 | HC4 | 119.8° | 120.9° |
C3 | C4 | C5 | C6 | 178.9° | 170.4° |
C3 | C4 | C5 | O5 | 58.0° | 69.9° |
C3 | C4 | C5 | HC5 | 63.0° | 49.6° |
C4 | C3 | O3 | HO3 | 55.0° | 57.6° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
O3 | C3 | C4 | C5 | 176.5° | 172.9° |
O3 | C3 | C4 | O4 | 62.4° | 67.4° |
O3 | C3 | C4 | HC4 | 57.4° | 53.5° |
HC3 | C3 | C4 | C5 | 64.2° | 68.4° |
HC3 | C3 | C4 | O4 | 56.9° | 51.3° |
HC3 | C3 | C4 | HC4 | 176.7° | 172.2° |
HC3 | C3 | O3 | HO3 | 62.2° | 61.1° |
C5 | C4 | O4 | HC4 | 119.1° | 120.9° |
C4 | C5 | C6 | O5 | 122.3° | 118.4° |
C4 | C5 | C6 | HC5 | 116.7° | 120.8° |
C4 | C5 | O5 | HC5 | 116.9° | 119.5° |
C4 | C5 | C6 | O6 | 172.6° | 179.9° |
C4 | C5 | C6 | HC61 | 47.4° | 60.0° |
C4 | C5 | C6 | HC62 | 62.2° | 60.0° |
C5 | C4 | O4 | HO4 | 58.9° | 61.8° |
O4 | C4 | C5 | C6 | 60.7° | 50.8° |
O4 | C4 | C5 | O5 | 178.4° | 170.4° |
O4 | C4 | C5 | HC5 | 57.5° | 70.1° |
HC4 | C4 | C5 | C6 | 59.1° | 70.1° |
HC4 | C4 | C5 | O5 | 61.8° | 49.5° |
HC4 | C4 | C5 | HC5 | 177.2° | 169.0° |
HC4 | C4 | O4 | HO4 | 60.2° | 59.0° |
C6 | C5 | O5 | HC5 | 118.5° | 120.9° |
C5 | C6 | O6 | HC61 | 125.2° | 119.9° |
C5 | C6 | O6 | HC62 | 125.3° | 120.1° |
C5 | C6 | HC61 | HC62 | 117.7° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 65.2° | 61.7° |
O5 | C5 | C6 | HC61 | 169.6° | 178.4° |
O5 | C5 | C6 | HC62 | 60.1° | 58.4° |
HC5 | C5 | C6 | O6 | 55.9° | 59.1° |
HC5 | C5 | C6 | HC61 | 69.3° | 60.8° |
HC5 | C5 | C6 | HC62 | 178.8° | 179.2° |
O6 | C6 | HC61 | HC62 | 117.6° | 120.0° |
HC61 | C6 | O6 | HO6 | 54.8° | 60.1° |
HC62 | C6 | O6 | HO6 | 54.7° | 59.9° |
C8 | C7 | N2 | S1 | 179.1° | 179.7° |
C7 | C8 | HC81 | HC82 | 125.3° | 120.0° |
C7 | C8 | HC81 | HC83 | 125.2° | 120.0° |
C7 | C8 | HC82 | HC83 | 111.8° | 120.0° |
N2 | C7 | C8 | HC81 | 180.0° | 180.0° |
N2 | C7 | C8 | HC82 | 54.7° | 60.0° |
N2 | C7 | C8 | HC83 | 54.8° | 60.0° |
S1 | C7 | C8 | HC81 | 1.0° | 0.3° |
S1 | C7 | C8 | HC82 | 124.3° | 119.7° |
S1 | C7 | C8 | HC83 | 126.2° | 120.3° |
HC81 | C8 | HC82 | HC83 | 111.7° | 120.0° |