Y0H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C1 | sing | 1.39Å | 1.45Å | |
C1 | C2 | doub | 1.36Å | 1.42Å | Aromatic |
C1 | N | sing | 1.36Å | 1.33Å | Aromatic |
C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
N | C | sing | 1.46Å | 1.46Å | |
N | N2 | sing | 1.40Å | 1.32Å | Aromatic |
C3 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
C3 | C4 | sing | 1.48Å | 1.52Å | |
C4 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | CL | sing | 1.74Å | 1.78Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N1 | H2 | sing | 0.97Å | 1.00Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C | H7 | sing | 1.09Å | 1.10Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C1 | C2 | 124.2° | 126.2° |
N1 | C1 | N | 127.9° | 126.2° |
C1 | N1 | H1 | 109.5° | 120.0° |
C1 | N1 | H2 | 109.5° | 120.0° |
C2 | C1 | N | 107.9° | 107.7° |
C1 | C2 | C3 | 104.0° | 107.8° |
C1 | C2 | H10 | 128.0° | 126.1° |
C1 | N | C | 127.7° | 126.0° |
C1 | N | N2 | 109.4° | 108.0° |
C2 | C3 | N2 | 108.1° | 108.2° |
C2 | C3 | C4 | 128.2° | 126.0° |
C3 | C2 | H10 | 128.0° | 126.1° |
C | N | N2 | 122.9° | 126.0° |
N | C | H7 | 109.5° | 109.5° |
N | C | H8 | 109.4° | 109.5° |
N | C | H9 | 109.5° | 109.5° |
N | N2 | C3 | 110.6° | 108.3° |
N2 | C3 | C4 | 123.7° | 125.9° |
C3 | C4 | C7 | 122.2° | 120.2° |
C3 | C4 | C5 | 116.7° | 120.1° |
C7 | C4 | C5 | 121.0° | 119.8° |
C4 | C7 | C8 | 119.5° | 119.9° |
C4 | C7 | H5 | 120.2° | 120.0° |
C4 | C5 | C6 | 119.1° | 119.9° |
C4 | C5 | H3 | 120.4° | 120.1° |
C7 | C8 | C9 | 118.8° | 120.1° |
C8 | C7 | H5 | 120.3° | 120.0° |
C7 | C8 | H6 | 120.6° | 120.0° |
C5 | C6 | C9 | 120.1° | 120.1° |
C6 | C5 | H3 | 120.5° | 120.1° |
C5 | C6 | H4 | 119.9° | 119.9° |
C8 | C9 | C6 | 121.4° | 120.2° |
C8 | C9 | CL | 120.6° | 119.9° |
C9 | C8 | H6 | 120.6° | 119.9° |
C6 | C9 | CL | 118.0° | 119.9° |
C9 | C6 | H4 | 119.9° | 119.9° |
H1 | N1 | H2 | 109.5° | 120.0° |
H7 | C | H8 | 109.5° | 109.5° |
H7 | C | H9 | 109.5° | 109.5° |
H8 | C | H9 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C1 | C2 | N | 179.7° | 180.0° |
N1 | C1 | C2 | C3 | 179.9° | 180.0° |
N1 | C1 | N | C | 0.6° | 0.0° |
N1 | C1 | N | N2 | 179.6° | 179.8° |
C1 | N1 | H1 | H2 | 120.0° | 179.7° |
N1 | C1 | C2 | H10 | 0.1° | 0.0° |
C1 | C2 | C3 | H10 | 180.0° | 180.0° |
C2 | C1 | N | C | 179.7° | 180.0° |
C2 | C1 | N | N2 | 0.1° | 0.2° |
C1 | C2 | C3 | N2 | 0.3° | 0.3° |
C1 | C2 | C3 | C4 | 179.2° | 180.0° |
C2 | C1 | N1 | H1 | 180.0° | 0.1° |
C2 | C1 | N1 | H2 | 60.0° | 179.7° |
N | C1 | C2 | C3 | 0.1° | 0.0° |
C1 | N | C | N2 | 179.8° | 179.7° |
C1 | N | N2 | C3 | 0.4° | 0.4° |
N | C1 | N1 | H1 | 0.3° | 179.9° |
N | C1 | N1 | H2 | 120.3° | 0.3° |
C1 | N | C | H7 | 179.8° | 89.8° |
C1 | N | C | H8 | 59.8° | 30.3° |
C1 | N | C | H9 | 60.2° | 150.2° |
N | C1 | C2 | H10 | 179.9° | 180.0° |
C2 | C3 | N2 | N | 0.4° | 0.4° |
C2 | C3 | N2 | C4 | 179.0° | 179.7° |
C2 | C3 | C4 | C7 | 71.0° | 180.0° |
C2 | C3 | C4 | C5 | 111.3° | 0.2° |
C | N | N2 | C3 | 179.5° | 179.8° |
N | C | H7 | H8 | 120.0° | 120.0° |
N | C | H7 | H9 | 120.0° | 120.0° |
N | C | H8 | H9 | 120.0° | 120.0° |
N | N2 | C3 | C4 | 179.4° | 179.9° |
N2 | N | C | H7 | 0.0° | 90.0° |
N2 | N | C | H8 | 120.0° | 150.0° |
N2 | N | C | H9 | 120.0° | 30.0° |
N2 | C3 | C4 | C7 | 110.2° | 0.4° |
N2 | C3 | C4 | C5 | 67.4° | 179.4° |
N2 | C3 | C2 | H10 | 179.6° | 179.7° |
C3 | C4 | C7 | C5 | 177.5° | 179.8° |
C3 | C4 | C7 | C8 | 178.6° | 179.8° |
C3 | C4 | C5 | C6 | 178.2° | 179.8° |
C3 | C4 | C5 | H3 | 1.8° | 0.2° |
C3 | C4 | C7 | H5 | 1.4° | 0.2° |
C4 | C3 | C2 | H10 | 0.7° | 0.0° |
C4 | C7 | C8 | H5 | 180.0° | 179.9° |
C7 | C4 | C5 | C6 | 0.5° | 0.0° |
C4 | C7 | C8 | C9 | 0.9° | 0.0° |
C7 | C4 | C5 | H3 | 179.5° | 180.0° |
C4 | C7 | C8 | H6 | 179.1° | 180.0° |
C5 | C4 | C7 | C8 | 1.1° | 0.0° |
C4 | C5 | C6 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | C9 | 0.2° | 0.0° |
C4 | C5 | C6 | H4 | 179.9° | 180.0° |
C5 | C4 | C7 | H5 | 178.9° | 180.0° |
C7 | C8 | C9 | H6 | 180.0° | 180.0° |
C7 | C8 | C9 | C6 | 0.2° | 0.0° |
C7 | C8 | C9 | CL | 179.6° | 180.0° |
C5 | C6 | C9 | C8 | 0.3° | 0.0° |
C5 | C6 | C9 | H4 | 180.0° | 180.0° |
C5 | C6 | C9 | CL | 179.1° | 180.0° |
C8 | C9 | C6 | CL | 179.4° | 180.0° |
C8 | C9 | C6 | H4 | 179.7° | 180.0° |
C9 | C8 | C7 | H5 | 179.1° | 180.0° |
C9 | C6 | C5 | H3 | 179.9° | 180.0° |
C6 | C9 | C8 | H6 | 179.8° | 180.0° |
CL | C9 | C6 | H4 | 0.9° | 0.0° |
CL | C9 | C8 | H6 | 0.4° | 0.0° |
H3 | C5 | C6 | H4 | 0.1° | 0.0° |
H5 | C7 | C8 | H6 | 0.9° | 0.0° |
H7 | C | H8 | H9 | 120.0° | 120.0° |