NGK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O1 | sing | 1.43Å | 1.41Å | |
C1 | O5 | sing | 1.43Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | N2 | sing | 1.46Å | 1.46Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.51Å | 1.50Å | |
C7 | N2 | sing | 1.35Å | 1.34Å | |
C7 | O7 | doub | 1.21Å | 1.23Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å | |
N2 | HN2 | sing | 0.97Å | 1.02Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | S | sing | 1.52Å | 1.63Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
S | O1S | doub | 1.42Å | 1.44Å | |
S | O2S | sing | 1.52Å | 1.57Å | |
S | O3S | doub | 1.42Å | 1.46Å | |
O2S | H2S | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 109.5° | 109.4° |
C2 | C1 | O5 | 110.3° | 109.8° |
C2 | C1 | H1 | 110.3° | 109.4° |
C1 | C2 | C3 | 109.3° | 109.1° |
C1 | C2 | N2 | 110.1° | 109.6° |
C1 | C2 | H2 | 107.9° | 109.5° |
O1 | C1 | O5 | 105.9° | 109.4° |
O1 | C1 | H1 | 110.3° | 109.4° |
C1 | O1 | HO1 | 109.5° | 106.8° |
O5 | C1 | H1 | 110.4° | 109.4° |
C1 | O5 | C5 | 118.1° | 107.6° |
C3 | C2 | N2 | 113.4° | 109.6° |
C3 | C2 | H2 | 108.0° | 109.5° |
C2 | C3 | C4 | 107.9° | 108.6° |
C2 | C3 | O3 | 110.6° | 109.8° |
C2 | C3 | H3 | 110.8° | 109.5° |
N2 | C2 | H2 | 107.9° | 109.5° |
C2 | N2 | C7 | 122.8° | 120.1° |
C2 | N2 | HN2 | 118.6° | 120.0° |
C4 | C3 | O3 | 105.7° | 109.6° |
C4 | C3 | H3 | 110.8° | 109.7° |
C3 | C4 | C5 | 112.0° | 109.1° |
C3 | C4 | O4 | 104.1° | 109.6° |
C3 | C4 | H4 | 111.1° | 109.5° |
O3 | C3 | H3 | 110.8° | 109.6° |
C3 | O3 | HO3 | 110.7° | 106.8° |
C5 | C4 | O4 | 107.3° | 109.6° |
C5 | C4 | H4 | 111.1° | 109.5° |
C4 | C5 | C6 | 113.5° | 109.3° |
C4 | C5 | O5 | 107.7° | 109.8° |
C4 | C5 | H5 | 108.5° | 109.4° |
O4 | C4 | H4 | 111.1° | 109.6° |
C4 | O4 | S | 124.3° | 106.8° |
C6 | C5 | O5 | 109.9° | 109.4° |
C6 | C5 | H5 | 108.5° | 109.4° |
C5 | C6 | O6 | 106.2° | 109.5° |
C5 | C6 | H61 | 113.4° | 109.5° |
C5 | C6 | H62 | 113.4° | 109.5° |
O5 | C5 | H5 | 108.5° | 109.4° |
O6 | C6 | H61 | 113.5° | 109.5° |
O6 | C6 | H62 | 113.4° | 109.5° |
C6 | O6 | HO6 | 106.2° | 106.9° |
H61 | C6 | H62 | 97.0° | 109.5° |
C8 | C7 | N2 | 115.4° | 120.1° |
C8 | C7 | O7 | 121.2° | 119.9° |
C7 | C8 | H81 | 115.4° | 109.5° |
C7 | C8 | H82 | 110.1° | 109.4° |
C7 | C8 | H83 | 110.1° | 109.5° |
N2 | C7 | O7 | 123.4° | 120.0° |
C7 | N2 | HN2 | 118.6° | 119.9° |
H81 | C8 | H82 | 110.0° | 109.4° |
H81 | C8 | H83 | 110.0° | 109.5° |
H82 | C8 | H83 | 100.2° | 109.5° |
O4 | S | O1S | 112.0° | 105.8° |
O4 | S | O2S | 106.2° | 107.4° |
O4 | S | O3S | 102.8° | 105.8° |
O1S | S | O2S | 112.9° | 105.7° |
O1S | S | O3S | 114.5° | 125.3° |
O2S | S | O3S | 107.7° | 105.8° |
S | O2S | H2S | 106.2° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 119.0° | 120.3° |
C2 | C1 | O1 | H1 | 121.6° | 119.9° |
C2 | C1 | O5 | H1 | 122.2° | 120.2° |
C1 | C2 | C3 | N2 | 123.3° | 120.0° |
C1 | C2 | C3 | H2 | 117.2° | 119.9° |
C1 | C2 | N2 | H2 | 117.6° | 120.1° |
C1 | C2 | C3 | C4 | 57.5° | 53.6° |
C1 | C2 | C3 | O3 | 172.7° | 173.4° |
C1 | C2 | C3 | H3 | 64.0° | 66.2° |
C2 | C1 | O5 | C5 | 56.6° | 67.6° |
C1 | C2 | N2 | C7 | 138.6° | 90.1° |
C1 | C2 | N2 | HN2 | 41.4° | 89.9° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
O1 | C1 | O5 | H1 | 119.4° | 119.8° |
O1 | C1 | C2 | C3 | 60.7° | 58.9° |
O1 | C1 | C2 | N2 | 64.5° | 61.1° |
O1 | C1 | C2 | H2 | 177.9° | 178.8° |
O1 | C1 | O5 | C5 | 61.8° | 52.5° |
O5 | C1 | C2 | C3 | 55.5° | 61.2° |
O5 | C1 | C2 | N2 | 179.3° | 178.8° |
O5 | C1 | C2 | H2 | 61.7° | 58.7° |
C1 | O5 | C5 | C4 | 54.9° | 67.6° |
C1 | O5 | C5 | C6 | 179.0° | 172.4° |
C1 | O5 | C5 | H5 | 62.5° | 52.5° |
O5 | C1 | O1 | HO1 | 61.0° | 59.6° |
H1 | C1 | C2 | C3 | 177.7° | 178.7° |
H1 | C1 | C2 | N2 | 57.1° | 58.7° |
H1 | C1 | C2 | H2 | 60.5° | 61.4° |
H1 | C1 | O5 | C5 | 178.8° | 172.3° |
H1 | C1 | O1 | HO1 | 58.4° | 60.1° |
C3 | C2 | N2 | H2 | 119.5° | 120.2° |
C2 | C3 | C4 | O3 | 118.4° | 120.0° |
C2 | C3 | C4 | H3 | 121.5° | 119.6° |
C2 | C3 | O3 | H3 | 123.3° | 120.3° |
C2 | C3 | C4 | C5 | 58.7° | 53.6° |
C2 | C3 | C4 | O4 | 56.9° | 66.3° |
C2 | C3 | C4 | H4 | 176.5° | 173.4° |
C3 | C2 | N2 | C7 | 98.5° | 150.2° |
C3 | C2 | N2 | HN2 | 81.4° | 29.8° |
C2 | C3 | O3 | HO3 | 180.0° | 60.7° |
N2 | C2 | C3 | C4 | 179.2° | 173.5° |
N2 | C2 | C3 | O3 | 64.0° | 66.6° |
N2 | C2 | C3 | H3 | 59.3° | 53.8° |
C2 | N2 | C7 | C8 | 173.6° | 180.0° |
C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
C2 | N2 | C7 | O7 | 4.8° | 0.0° |
H2 | C2 | C3 | C4 | 59.7° | 66.3° |
H2 | C2 | C3 | O3 | 55.5° | 53.6° |
H2 | C2 | C3 | H3 | 178.8° | 174.0° |
H2 | C2 | N2 | C7 | 21.0° | 30.0° |
H2 | C2 | N2 | HN2 | 159.0° | 150.0° |
C4 | C3 | O3 | H3 | 120.1° | 120.4° |
C3 | C4 | C5 | O4 | 113.6° | 120.0° |
C3 | C4 | C5 | H4 | 124.8° | 119.8° |
C3 | C4 | O4 | H4 | 119.6° | 120.2° |
C3 | C4 | C5 | C6 | 176.6° | 178.7° |
C3 | C4 | C5 | O5 | 54.7° | 61.3° |
C3 | C4 | C5 | H5 | 62.6° | 58.9° |
C4 | C3 | O3 | HO3 | 63.4° | 180.0° |
C3 | C4 | O4 | S | 128.1° | 120.5° |
O3 | C3 | C4 | C5 | 177.1° | 173.7° |
O3 | C3 | C4 | O4 | 61.5° | 53.7° |
O3 | C3 | C4 | H4 | 58.1° | 66.6° |
H3 | C3 | C4 | C5 | 62.8° | 66.0° |
H3 | C3 | C4 | O4 | 178.4° | 174.0° |
H3 | C3 | C4 | H4 | 62.0° | 53.8° |
H3 | C3 | O3 | HO3 | 56.7° | 59.7° |
C5 | C4 | O4 | H4 | 121.6° | 120.1° |
C4 | C5 | C6 | O5 | 120.7° | 120.3° |
C4 | C5 | C6 | H5 | 120.7° | 119.8° |
C4 | C5 | O5 | H5 | 117.3° | 120.1° |
C4 | C5 | C6 | O6 | 76.9° | 179.7° |
C4 | C5 | C6 | H61 | 157.8° | 59.7° |
C4 | C5 | C6 | H62 | 48.3° | 60.3° |
C5 | C4 | O4 | S | 113.1° | 119.9° |
O4 | C4 | C5 | C6 | 63.0° | 61.4° |
O4 | C4 | C5 | O5 | 58.9° | 58.7° |
O4 | C4 | C5 | H5 | 176.2° | 178.8° |
C4 | O4 | S | O1S | 63.3° | 176.7° |
C4 | O4 | S | O2S | 173.1° | 70.8° |
C4 | O4 | S | O3S | 60.1° | 41.9° |
H4 | C4 | C5 | C6 | 58.5° | 58.9° |
H4 | C4 | C5 | O5 | 179.5° | 178.9° |
H4 | C4 | C5 | H5 | 62.2° | 61.0° |
H4 | C4 | O4 | S | 8.5° | 0.3° |
C6 | C5 | O5 | H5 | 118.6° | 119.9° |
C5 | C6 | O6 | H61 | 125.3° | 120.1° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 119.4° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
O5 | C5 | C6 | O6 | 162.4° | 60.0° |
O5 | C5 | C6 | H61 | 37.1° | 180.0° |
O5 | C5 | C6 | H62 | 72.4° | 60.0° |
H5 | C5 | C6 | O6 | 43.8° | 59.9° |
H5 | C5 | C6 | H61 | 81.5° | 60.1° |
H5 | C5 | C6 | H62 | 169.1° | 179.9° |
O6 | C6 | H61 | H62 | 119.3° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
C8 | C7 | N2 | O7 | 178.4° | 180.0° |
C7 | C8 | H81 | H82 | 125.2° | 120.0° |
C7 | C8 | H81 | H83 | 125.3° | 120.0° |
C7 | C8 | H82 | H83 | 115.9° | 120.0° |
C8 | C7 | N2 | HN2 | 6.5° | 0.0° |
N2 | C7 | C8 | H81 | 180.0° | 180.0° |
N2 | C7 | C8 | H82 | 54.8° | 60.0° |
N2 | C7 | C8 | H83 | 54.7° | 60.0° |
O7 | C7 | C8 | H81 | 1.5° | 0.0° |
O7 | C7 | C8 | H82 | 123.7° | 120.0° |
O7 | C7 | C8 | H83 | 126.8° | 120.0° |
O7 | C7 | N2 | HN2 | 175.1° | 180.0° |
H81 | C8 | H82 | H83 | 115.9° | 120.0° |
O4 | S | O1S | O2S | 119.9° | 113.8° |
O4 | S | O1S | O3S | 116.5° | 123.1° |
O4 | S | O2S | O3S | 109.5° | 112.7° |
O4 | S | O2S | H2S | 180.0° | 180.0° |
O1S | S | O2S | O3S | 127.3° | 134.7° |
O1S | S | O2S | H2S | 56.8° | 67.4° |
O3S | S | O2S | H2S | 70.5° | 67.3° |