TYL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | N | sing | 1.40Å | 1.41Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
C4 | O4 | sing | 1.36Å | 1.38Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
N | C | sing | 1.35Å | 1.34Å | |
N | HN | sing | 0.97Å | 1.02Å | |
C | CM | sing | 1.51Å | 1.50Å | |
C | O | doub | 1.21Å | 1.24Å | |
CM | HM1 | sing | 1.09Å | 1.12Å | |
CM | HM2 | sing | 1.09Å | 1.11Å | |
CM | HM3 | sing | 1.09Å | 1.11Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.9° | 120.0° |
C2 | C1 | N | 119.9° | 120.0° |
C1 | C2 | C3 | 119.1° | 120.0° |
C1 | C2 | H2 | 120.8° | 120.1° |
C6 | C1 | N | 120.1° | 120.0° |
C1 | C6 | C5 | 120.6° | 119.9° |
C1 | C6 | H6 | 119.6° | 120.0° |
C1 | N | C | 135.0° | 120.0° |
C1 | N | HN | 116.0° | 120.0° |
C3 | C2 | H2 | 120.2° | 119.9° |
C2 | C3 | C4 | 120.2° | 120.0° |
C2 | C3 | H3 | 119.5° | 120.0° |
C4 | C3 | H3 | 120.3° | 119.9° |
C3 | C4 | C5 | 120.2° | 120.0° |
C3 | C4 | O4 | 116.4° | 120.0° |
C5 | C4 | O4 | 123.4° | 120.0° |
C4 | C5 | C6 | 119.8° | 120.1° |
C4 | C5 | H5 | 119.6° | 120.0° |
C4 | O4 | HO4 | 116.3° | 106.8° |
C6 | C5 | H5 | 120.6° | 120.0° |
C5 | C6 | H6 | 119.8° | 120.1° |
C | N | HN | 109.0° | 120.0° |
N | C | CM | 117.8° | 120.1° |
N | C | O | 121.3° | 120.0° |
CM | C | O | 120.8° | 120.0° |
C | CM | HM1 | 117.8° | 109.5° |
C | CM | HM2 | 109.2° | 109.5° |
C | CM | HM3 | 109.2° | 109.4° |
HM1 | CM | HM2 | 109.2° | 109.5° |
HM1 | CM | HM3 | 109.2° | 109.5° |
HM2 | CM | HM3 | 100.9° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | N | 178.0° | 179.6° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 1.4° | 0.0° |
C1 | C2 | C3 | H3 | 178.6° | 180.0° |
C2 | C1 | C6 | C5 | 2.9° | 0.6° |
C2 | C1 | C6 | H6 | 177.1° | 180.0° |
C2 | C1 | N | C | 137.7° | 37.4° |
C2 | C1 | N | HN | 42.3° | 142.6° |
C6 | C1 | C2 | C3 | 3.1° | 0.3° |
C6 | C1 | C2 | H2 | 176.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.9° | 0.6° |
C1 | C6 | C5 | H6 | 180.0° | 179.4° |
C1 | C6 | C5 | H5 | 179.1° | 179.7° |
C6 | C1 | N | C | 44.3° | 143.0° |
C6 | C1 | N | HN | 135.7° | 37.0° |
N | C1 | C2 | C3 | 178.9° | 179.9° |
N | C1 | C2 | H2 | 1.1° | 0.1° |
N | C1 | C6 | C5 | 179.1° | 179.8° |
N | C1 | C6 | H6 | 0.9° | 0.4° |
C1 | N | C | HN | 180.0° | 180.0° |
C1 | N | C | CM | 1.0° | 174.4° |
C1 | N | C | O | 180.0° | 5.6° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.6° | 0.0° |
C2 | C3 | C4 | O4 | 179.6° | 180.0° |
H2 | C2 | C3 | C4 | 178.6° | 180.0° |
H2 | C2 | C3 | H3 | 1.4° | 0.0° |
C3 | C4 | C5 | O4 | 179.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.9° | 0.3° |
C3 | C4 | C5 | H5 | 179.1° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 90.1° |
H3 | C3 | C4 | C5 | 179.4° | 180.0° |
H3 | C3 | C4 | O4 | 0.4° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
C4 | C5 | C6 | H6 | 179.1° | 180.0° |
C5 | C4 | O4 | HO4 | 1.0° | 90.0° |
O4 | C4 | C5 | C6 | 179.8° | 179.7° |
O4 | C4 | C5 | H5 | 0.2° | 0.0° |
H5 | C5 | C6 | H6 | 0.9° | 0.3° |
N | C | CM | O | 179.0° | 180.0° |
N | C | CM | HM1 | 180.0° | 180.0° |
N | C | CM | HM2 | 54.8° | 60.0° |
N | C | CM | HM3 | 54.7° | 60.0° |
HN | N | C | CM | 179.1° | 5.6° |
HN | N | C | O | 0.0° | 174.4° |
C | CM | HM1 | HM2 | 125.2° | 120.0° |
C | CM | HM1 | HM3 | 125.2° | 120.0° |
C | CM | HM2 | HM3 | 114.9° | 120.0° |
O | C | CM | HM1 | 1.0° | 0.0° |
O | C | CM | HM2 | 126.2° | 120.0° |
O | C | CM | HM3 | 124.3° | 120.0° |
HM1 | CM | HM2 | HM3 | 115.0° | 120.0° |