0WS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | sing | 1.35Å | 1.30Å | |
C | O1 | doub | 1.21Å | 1.23Å | |
C | C1 | sing | 1.48Å | 1.49Å | |
C5 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
N | C3 | sing | 1.33Å | 1.34Å | Aromatic |
C3 | C6 | sing | 1.48Å | 1.47Å | |
C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C6 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
C8 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
N2 | C7 | sing | 1.35Å | 1.34Å | Aromatic |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
O | H1 | sing | 0.97Å | 0.95Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
N2 | H | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | O1 | 122.9° | 120.0° |
O | C | C1 | 115.4° | 120.0° |
C | O | H1 | 109.5° | 116.9° |
O1 | C | C1 | 121.3° | 120.0° |
C | C1 | C5 | 120.7° | 120.9° |
C | C1 | C2 | 120.1° | 120.9° |
C1 | C5 | C4 | 118.6° | 119.2° |
C5 | C1 | C2 | 118.7° | 118.3° |
C1 | C5 | H4 | 120.7° | 120.4° |
C5 | C4 | N | 123.9° | 121.1° |
C4 | C5 | H4 | 120.7° | 120.4° |
C5 | C4 | H3 | 118.0° | 119.5° |
C1 | C2 | C3 | 118.4° | 118.9° |
C1 | C2 | H2 | 120.8° | 120.6° |
C4 | N | C3 | 117.1° | 121.9° |
N | C4 | H3 | 118.0° | 119.4° |
C2 | C3 | N | 123.1° | 120.7° |
C2 | C3 | C6 | 121.1° | 119.7° |
C3 | C2 | H2 | 120.8° | 120.5° |
N | C3 | C6 | 115.8° | 119.6° |
C3 | C6 | N1 | 121.1° | 126.1° |
C3 | C6 | C8 | 128.6° | 126.0° |
N1 | C6 | C8 | 109.9° | 107.9° |
C6 | N1 | N2 | 105.6° | 108.1° |
C6 | C8 | C7 | 105.4° | 107.8° |
C6 | C8 | H6 | 127.3° | 126.1° |
N1 | N2 | C7 | 111.6° | 108.2° |
N1 | N2 | H | 124.2° | 125.9° |
C8 | C7 | N2 | 107.5° | 107.9° |
C7 | C8 | H6 | 127.3° | 126.1° |
C8 | C7 | H5 | 126.3° | 126.0° |
N2 | C7 | H5 | 126.3° | 126.1° |
C7 | N2 | H | 124.2° | 125.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | O1 | C1 | 172.3° | 180.0° |
O | C | C1 | C5 | 13.3° | 0.0° |
O | C | C1 | C2 | 175.0° | 180.0° |
O1 | C | C1 | C5 | 159.5° | 180.0° |
O1 | C | C1 | C2 | 12.2° | 0.0° |
O1 | C | O | H1 | 0.0° | 0.0° |
C | C1 | C5 | C2 | 171.8° | 180.0° |
C | C1 | C5 | C4 | 170.2° | 180.0° |
C | C1 | C2 | C3 | 173.6° | 180.0° |
C | C1 | C5 | H4 | 9.8° | 0.2° |
C | C1 | C2 | H2 | 6.3° | 0.0° |
C1 | C | O | H1 | 172.7° | 180.0° |
C1 | C5 | C4 | H4 | 180.0° | 179.8° |
C1 | C5 | C4 | N | 3.3° | 0.1° |
C5 | C1 | C2 | C3 | 1.8° | 0.0° |
C5 | C1 | C2 | H2 | 178.2° | 180.0° |
C1 | C5 | C4 | H3 | 176.7° | 180.0° |
C4 | C5 | C1 | C2 | 1.6° | 0.0° |
C5 | C4 | N | H3 | 180.0° | 179.9° |
C5 | C4 | N | C3 | 1.3° | 0.1° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | N | 3.9° | 0.0° |
C1 | C2 | C3 | C6 | 177.7° | 180.0° |
C2 | C1 | C5 | H4 | 178.4° | 179.8° |
C4 | N | C3 | C2 | 2.4° | 0.1° |
C4 | N | C3 | C6 | 179.1° | 179.9° |
N | C4 | C5 | H4 | 176.7° | 179.7° |
C2 | C3 | N | C6 | 178.5° | 180.0° |
C2 | C3 | C6 | N1 | 155.4° | 0.0° |
C2 | C3 | C6 | C8 | 16.1° | 179.7° |
N | C3 | C6 | N1 | 26.0° | 179.9° |
N | C3 | C6 | C8 | 162.4° | 0.3° |
N | C3 | C2 | H2 | 176.1° | 180.0° |
C3 | N | C4 | H3 | 178.7° | 180.0° |
C3 | C6 | N1 | C8 | 173.0° | 179.7° |
C3 | C6 | N1 | N2 | 173.2° | 179.8° |
C3 | C6 | C8 | C7 | 172.8° | 180.0° |
C6 | C3 | C2 | H2 | 2.3° | 0.0° |
C3 | C6 | C8 | H6 | 7.2° | 0.0° |
N1 | C6 | C8 | C7 | 0.5° | 0.2° |
C6 | N1 | N2 | C7 | 0.3° | 0.5° |
N1 | C6 | C8 | H6 | 179.5° | 179.8° |
C6 | N1 | N2 | H | 179.7° | 179.8° |
C8 | C6 | N1 | N2 | 0.1° | 0.4° |
C6 | C8 | C7 | H6 | 180.0° | 180.0° |
C6 | C8 | C7 | N2 | 0.6° | 0.1° |
C6 | C8 | C7 | H5 | 179.4° | 179.9° |
N1 | N2 | C7 | C8 | 0.6° | 0.3° |
N1 | N2 | C7 | H | 180.0° | 179.7° |
N1 | N2 | C7 | H5 | 179.5° | 179.8° |
C8 | C7 | N2 | H5 | 180.0° | 179.9° |
C8 | C7 | N2 | H | 179.4° | 179.9° |
N2 | C7 | C8 | H6 | 179.4° | 179.9° |
H4 | C5 | C4 | H3 | 3.3° | 0.2° |
H6 | C8 | C7 | H5 | 0.6° | 0.1° |
H5 | C7 | N2 | H | 0.5° | 0.1° |