WSY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.51Å | 1.49Å | |
N2 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
C1 | N | sing | 1.33Å | 1.38Å | Aromatic |
N1 | C4 | sing | 1.47Å | 1.46Å | |
N1 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
N | C2 | doub | 1.31Å | 1.31Å | Aromatic |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C2 | C3 | sing | 1.51Å | 1.49Å | |
C5 | C6 | sing | 1.51Å | 1.50Å | |
C6 | O | doub | 1.21Å | 1.22Å | |
C6 | O1 | sing | 1.34Å | 1.29Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
O1 | H5 | sing | 0.97Å | 0.95Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | N2 | 122.2° | 125.5° |
C | C1 | N | 122.0° | 125.5° |
C1 | C | H9 | 109.5° | 109.4° |
C1 | C | H10 | 109.5° | 109.5° |
C1 | C | H11 | 109.4° | 109.5° |
C1 | N2 | N1 | 101.3° | 106.8° |
N2 | C1 | N | 115.8° | 109.0° |
N2 | N1 | C4 | 119.1° | 126.8° |
N2 | N1 | C2 | 110.2° | 106.4° |
C1 | N | C2 | 101.9° | 109.8° |
C4 | N1 | C2 | 130.6° | 126.8° |
N1 | C4 | C5 | 111.6° | 109.5° |
N1 | C4 | H1 | 108.9° | 109.4° |
N1 | C4 | H2 | 108.9° | 109.5° |
N1 | C2 | N | 110.9° | 108.1° |
N1 | C2 | C3 | 123.7° | 126.0° |
N | C2 | C3 | 125.3° | 125.9° |
C4 | C5 | C6 | 112.1° | 109.5° |
C5 | C4 | H1 | 109.0° | 109.5° |
C5 | C4 | H2 | 108.9° | 109.5° |
C4 | C5 | H3 | 108.8° | 109.4° |
C4 | C5 | H4 | 108.8° | 109.5° |
C2 | C3 | H6 | 109.5° | 109.5° |
C2 | C3 | H7 | 109.5° | 109.5° |
C2 | C3 | H8 | 109.5° | 109.5° |
C5 | C6 | O | 124.5° | 120.0° |
C5 | C6 | O1 | 112.7° | 120.0° |
C6 | C5 | H3 | 108.8° | 109.5° |
C6 | C5 | H4 | 108.8° | 109.5° |
O | C6 | O1 | 122.8° | 120.0° |
C6 | O1 | H5 | 109.5° | 117.0° |
H1 | C4 | H2 | 109.5° | 109.4° |
H3 | C5 | H4 | 109.5° | 109.5° |
H6 | C3 | H7 | 109.5° | 109.5° |
H6 | C3 | H8 | 109.5° | 109.4° |
H7 | C3 | H8 | 109.5° | 109.5° |
H9 | C | H10 | 109.4° | 109.5° |
H9 | C | H11 | 109.5° | 109.4° |
H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | N2 | N | 178.1° | 179.7° |
C | C1 | N2 | N1 | 177.7° | 180.0° |
C | C1 | N | C2 | 177.0° | 179.9° |
C1 | C | H9 | H10 | 120.0° | 120.0° |
C1 | C | H9 | H11 | 120.0° | 119.9° |
C1 | C | H10 | H11 | 120.0° | 120.0° |
C1 | N2 | N1 | C4 | 175.4° | 179.9° |
C1 | N2 | N1 | C2 | 0.4° | 0.3° |
N2 | C1 | N | C2 | 1.1° | 0.2° |
N2 | C1 | C | H9 | 0.0° | 89.9° |
N2 | C1 | C | H10 | 120.0° | 150.0° |
N2 | C1 | C | H11 | 120.0° | 30.0° |
N1 | N2 | C1 | N | 0.4° | 0.3° |
N2 | N1 | C4 | C2 | 174.9° | 179.8° |
N2 | N1 | C2 | N | 1.2° | 0.2° |
N2 | N1 | C4 | C5 | 80.1° | 90.3° |
N2 | N1 | C2 | C3 | 177.4° | 179.8° |
N2 | N1 | C4 | H1 | 40.3° | 29.7° |
N2 | N1 | C4 | H2 | 159.6° | 149.7° |
C1 | N | C2 | N1 | 1.4° | 0.0° |
C1 | N | C2 | C3 | 177.2° | 180.0° |
N | C1 | C | H9 | 178.0° | 90.4° |
N | C1 | C | H10 | 62.0° | 29.6° |
N | C1 | C | H11 | 58.0° | 149.6° |
C4 | N1 | C2 | N | 174.0° | 180.0° |
N1 | C4 | C5 | H1 | 120.3° | 120.0° |
N1 | C4 | C5 | H2 | 120.3° | 120.0° |
C4 | N1 | C2 | C3 | 7.4° | 0.0° |
N1 | C4 | C5 | C6 | 57.3° | 180.0° |
N1 | C4 | H1 | H2 | 119.0° | 120.0° |
N1 | C4 | C5 | H3 | 63.1° | 60.0° |
N1 | C4 | C5 | H4 | 177.6° | 60.0° |
N1 | C2 | N | C3 | 178.6° | 180.0° |
C2 | N1 | C4 | C5 | 94.8° | 90.0° |
C2 | N1 | C4 | H1 | 144.9° | 150.0° |
C2 | N1 | C4 | H2 | 25.5° | 30.1° |
N1 | C2 | C3 | H6 | 178.4° | 89.9° |
N1 | C2 | C3 | H7 | 61.6° | 150.0° |
N1 | C2 | C3 | H8 | 58.4° | 30.0° |
N | C2 | C3 | H6 | 0.0° | 90.0° |
N | C2 | C3 | H7 | 120.0° | 30.0° |
N | C2 | C3 | H8 | 120.0° | 150.0° |
C4 | C5 | C6 | H3 | 120.4° | 120.0° |
C4 | C5 | C6 | H4 | 120.4° | 120.0° |
C4 | C5 | C6 | O | 71.5° | 0.0° |
C4 | C5 | C6 | O1 | 106.9° | 179.9° |
C5 | C4 | H1 | H2 | 119.0° | 120.0° |
C4 | C5 | H3 | H4 | 118.8° | 120.0° |
C2 | C3 | H6 | H7 | 120.0° | 120.0° |
C2 | C3 | H6 | H8 | 120.0° | 120.0° |
C2 | C3 | H7 | H8 | 120.0° | 120.0° |
C5 | C6 | O | O1 | 178.2° | 179.9° |
C6 | C5 | C4 | H1 | 177.6° | 60.0° |
C6 | C5 | C4 | H2 | 63.1° | 60.0° |
C6 | C5 | H3 | H4 | 118.8° | 120.1° |
C5 | C6 | O1 | H5 | 178.4° | 180.0° |
O | C6 | C5 | H3 | 48.9° | 119.9° |
O | C6 | C5 | H4 | 168.2° | 120.1° |
O | C6 | O1 | H5 | 0.0° | 0.1° |
O1 | C6 | C5 | H3 | 132.7° | 60.0° |
O1 | C6 | C5 | H4 | 13.5° | 60.1° |
H1 | C4 | C5 | H3 | 57.2° | 180.0° |
H1 | C4 | C5 | H4 | 62.0° | 60.0° |
H2 | C4 | C5 | H3 | 176.5° | 60.0° |
H2 | C4 | C5 | H4 | 57.3° | 180.0° |
H6 | C3 | H7 | H8 | 120.0° | 120.0° |
H9 | C | H10 | H11 | 120.0° | 120.0° |