K2G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | C3 | sing | 1.51Å | 1.53Å | |
N | C3 | doub | 1.32Å | 1.36Å | Aromatic |
N | C4 | sing | 1.32Å | 1.36Å | Aromatic |
C3 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
C5 | CL | sing | 1.74Å | 1.66Å | |
C6 | C7 | sing | 1.48Å | 1.47Å | |
N2 | C7 | sing | 1.35Å | 1.34Å | |
C7 | O | doub | 1.22Å | 1.21Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
N2 | H9 | sing | 0.97Å | 1.00Å | |
N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 111.5° | 109.5° |
C | C1 | C3 | 107.4° | 109.4° |
C1 | C | H2 | 109.5° | 109.4° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C | C1 | H5 | 108.4° | 109.5° |
C2 | C1 | C3 | 112.5° | 109.4° |
C2 | C1 | H5 | 108.5° | 109.5° |
C1 | C2 | H6 | 109.5° | 109.6° |
C1 | C2 | H7 | 109.5° | 109.5° |
C1 | C2 | H8 | 109.5° | 109.4° |
C1 | C3 | N | 114.9° | 119.0° |
C1 | C3 | N1 | 120.5° | 119.0° |
C3 | C1 | H5 | 108.5° | 109.5° |
C3 | N | C4 | 118.6° | 121.0° |
N | C3 | N1 | 124.5° | 122.0° |
N | C4 | C5 | 121.6° | 119.2° |
N | C4 | H1 | 119.2° | 120.5° |
C3 | N1 | C6 | 115.3° | 120.7° |
C4 | C5 | C6 | 116.6° | 118.2° |
C4 | C5 | CL | 117.0° | 120.9° |
C5 | C4 | H1 | 119.2° | 120.4° |
N1 | C6 | C5 | 123.3° | 118.9° |
N1 | C6 | C7 | 113.7° | 120.5° |
C6 | C5 | CL | 126.4° | 120.9° |
C5 | C6 | C7 | 123.0° | 120.6° |
C6 | C7 | N2 | 115.7° | 120.0° |
C6 | C7 | O | 122.3° | 120.0° |
N2 | C7 | O | 121.9° | 120.0° |
C7 | N2 | H9 | 120.0° | 120.0° |
C7 | N2 | H10 | 120.0° | 120.0° |
H2 | C | H3 | 109.5° | 109.4° |
H2 | C | H4 | 109.5° | 109.4° |
H3 | C | H4 | 109.5° | 109.5° |
H6 | C2 | H7 | 109.5° | 109.4° |
H6 | C2 | H8 | 109.4° | 109.4° |
H7 | C2 | H8 | 109.5° | 109.4° |
H9 | N2 | H10 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | C3 | 120.7° | 119.9° |
C | C1 | C2 | H5 | 119.3° | 120.0° |
C | C1 | C3 | H5 | 116.9° | 120.0° |
C | C1 | C3 | N | 58.6° | 60.0° |
C | C1 | C3 | N1 | 119.0° | 120.0° |
C1 | C | H2 | H3 | 120.0° | 120.0° |
C1 | C | H2 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H4 | 120.0° | 120.1° |
C | C1 | C2 | H6 | 180.0° | 60.0° |
C | C1 | C2 | H7 | 60.0° | 180.0° |
C | C1 | C2 | H8 | 60.0° | 60.0° |
C2 | C1 | C3 | H5 | 120.1° | 120.0° |
C2 | C1 | C3 | N | 178.4° | 60.0° |
C2 | C1 | C3 | N1 | 4.0° | 120.0° |
C2 | C1 | C | H2 | 180.0° | 60.0° |
C2 | C1 | C | H3 | 60.0° | 180.0° |
C2 | C1 | C | H4 | 60.0° | 59.9° |
C1 | C2 | H6 | H7 | 120.0° | 120.1° |
C1 | C2 | H6 | H8 | 120.0° | 120.0° |
C1 | C2 | H7 | H8 | 120.0° | 120.0° |
C1 | C3 | N | N1 | 177.5° | 180.0° |
C1 | C3 | N | C4 | 174.9° | 180.0° |
C1 | C3 | N1 | C6 | 175.7° | 180.0° |
C3 | C1 | C | H2 | 56.3° | 180.0° |
C3 | C1 | C | H3 | 63.7° | 60.1° |
C3 | C1 | C | H4 | 176.3° | 60.0° |
C3 | C1 | C2 | H6 | 59.3° | 60.0° |
C3 | C1 | C2 | H7 | 179.3° | 60.1° |
C3 | C1 | C2 | H8 | 60.7° | 180.0° |
C3 | N | C4 | C5 | 1.1° | 0.0° |
N | C3 | N1 | C6 | 1.6° | 0.0° |
C3 | N | C4 | H1 | 178.9° | 179.9° |
N | C3 | C1 | H5 | 58.3° | 180.0° |
C4 | N | C3 | N1 | 2.6° | 0.0° |
N | C4 | C5 | H1 | 180.0° | 179.9° |
N | C4 | C5 | C6 | 1.0° | 0.0° |
N | C4 | C5 | CL | 178.9° | 180.0° |
C3 | N1 | C6 | C5 | 0.8° | 0.0° |
C3 | N1 | C6 | C7 | 177.0° | 180.0° |
N1 | C3 | C1 | H5 | 124.1° | 0.0° |
C4 | C5 | C6 | N1 | 2.1° | 0.0° |
C4 | C5 | C6 | CL | 179.9° | 180.0° |
C4 | C5 | C6 | C7 | 175.6° | 180.0° |
N1 | C6 | C5 | C7 | 177.7° | 180.0° |
N1 | C6 | C5 | CL | 177.8° | 180.0° |
N1 | C6 | C7 | N2 | 21.6° | 0.0° |
N1 | C6 | C7 | O | 157.6° | 180.0° |
C5 | C6 | C7 | N2 | 160.6° | 180.0° |
C5 | C6 | C7 | O | 20.3° | 0.0° |
C6 | C5 | C4 | H1 | 179.0° | 179.9° |
CL | C5 | C6 | C7 | 4.5° | 0.0° |
CL | C5 | C4 | H1 | 1.1° | 0.1° |
C6 | C7 | N2 | O | 179.1° | 180.0° |
C6 | C7 | N2 | H9 | 179.1° | 0.0° |
C6 | C7 | N2 | H10 | 0.9° | 180.0° |
C7 | N2 | H9 | H10 | 179.9° | 180.0° |
O | C7 | N2 | H9 | 0.0° | 180.0° |
O | C7 | N2 | H10 | 180.0° | 0.0° |
H2 | C | H3 | H4 | 120.0° | 120.0° |
H2 | C | C1 | H5 | 60.7° | 60.0° |
H3 | C | C1 | H5 | 179.3° | 60.0° |
H4 | C | C1 | H5 | 59.4° | 180.0° |
H5 | C1 | C2 | H6 | 60.7° | 180.0° |
H5 | C1 | C2 | H7 | 59.3° | 60.0° |
H5 | C1 | C2 | H8 | 179.3° | 60.0° |
H6 | C2 | H7 | H8 | 120.0° | 119.9° |