Obsolete: PY2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C | sing | 1.51Å | 1.48Å | |
C4 | C5 | sing | 1.39Å | 1.40Å | 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 | |
C | S | sing | 1.81Å | 1.84Å | |
C | H1 | sing | 1.09Å | 1.11Å | |
C | H2A | sing | 1.09Å | 1.12Å | |
S | HS | sing | 1.34Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 119.9° | 121.7° |
N1 | C2 | C3 | 120.6° | 120.8° |
N1 | C2 | H2 | 117.7° | 119.6° |
N1 | C6 | C5 | 121.9° | 120.7° |
N1 | C6 | H6 | 116.3° | 119.6° |
C3 | C2 | H2 | 121.8° | 119.6° |
C2 | C3 | C4 | 120.4° | 119.2° |
C2 | C3 | C | 117.1° | 120.5° |
C4 | C3 | C | 122.0° | 120.4° |
C3 | C4 | C5 | 117.7° | 118.4° |
C3 | C4 | H4 | 120.7° | 120.8° |
C3 | C | S | 104.3° | 109.5° |
C3 | C | H1 | 114.2° | 109.5° |
C3 | C | H2A | 114.1° | 109.5° |
C5 | C4 | H4 | 121.6° | 120.8° |
C4 | C5 | C6 | 119.4° | 119.2° |
C4 | C5 | H5 | 120.0° | 120.4° |
C6 | C5 | H5 | 120.5° | 120.4° |
C5 | C6 | H6 | 121.8° | 119.7° |
S | C | H1 | 114.2° | 109.4° |
S | C | H2A | 114.2° | 109.4° |
C | S | HS | 104.2° | 100.1° |
H1 | C | H2A | 96.3° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | H2 | 180.0° | 179.5° |
N1 | C2 | C3 | C4 | 1.4° | 0.5° |
N1 | C2 | C3 | C | 173.8° | 179.8° |
C2 | N1 | C6 | C5 | 2.0° | 0.2° |
C2 | N1 | C6 | H6 | 178.1° | 179.8° |
C6 | N1 | C2 | C3 | 0.3° | 0.5° |
C6 | N1 | C2 | H2 | 179.7° | 180.0° |
N1 | C6 | C5 | C4 | 1.9° | 0.1° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
N1 | C6 | C5 | H5 | 178.1° | 180.0° |
C2 | C3 | C4 | C | 172.0° | 179.7° |
C2 | C3 | C4 | C5 | 1.4° | 0.3° |
C2 | C3 | C4 | H4 | 178.6° | 179.7° |
C2 | C3 | C | S | 57.8° | 90.3° |
C2 | C3 | C | H1 | 67.5° | 149.7° |
C2 | C3 | C | H2A | 176.9° | 29.7° |
H2 | C2 | C3 | C4 | 178.6° | 180.0° |
H2 | C2 | C3 | C | 6.2° | 0.3° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C3 | C4 | C5 | H5 | 179.9° | 179.9° |
C4 | C3 | C | S | 114.5° | 90.0° |
C4 | C3 | C | H1 | 120.2° | 30.0° |
C4 | C3 | C | H2A | 10.8° | 150.0° |
C | C3 | C4 | C5 | 173.5° | 180.0° |
C | C3 | C4 | H4 | 6.5° | 0.1° |
C3 | C | S | H1 | 125.3° | 120.1° |
C3 | C | S | H2A | 125.2° | 120.0° |
C3 | C | H1 | H2A | 120.0° | 120.0° |
C3 | C | S | HS | 180.0° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 178.2° | 180.0° |
H4 | C4 | C5 | C6 | 179.9° | 180.0° |
H4 | C4 | C5 | H5 | 0.1° | 0.0° |
H5 | C5 | C6 | H6 | 1.8° | 0.0° |
S | C | H1 | H2A | 120.1° | 119.9° |
H1 | C | S | HS | 54.7° | 59.9° |
H2A | C | S | HS | 54.7° | 60.0° |