FYK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C | doub | 1.21Å | 1.22Å | |
C | O | sing | 1.34Å | 1.31Å | |
C | C1 | sing | 1.51Å | 1.50Å | |
CL | C5 | sing | 1.74Å | 1.74Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | N | sing | 1.47Å | 1.47Å | |
C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | N | sing | 1.40Å | 1.39Å | |
C3 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
N | C12 | sing | 1.35Å | 1.36Å | |
C6 | O2 | sing | 1.36Å | 1.37Å | |
C6 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
O2 | C7 | sing | 1.43Å | 1.45Å | |
C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
C11 | O3 | sing | 1.36Å | 1.38Å | |
C12 | O4 | doub | 1.22Å | 1.21Å | |
C12 | O3 | sing | 1.34Å | 1.38Å | |
C9 | C7 | sing | 1.53Å | 1.48Å | |
C9 | C8 | sing | 1.53Å | 1.50Å | |
C7 | C8 | sing | 1.53Å | 1.48Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
O | H10 | sing | 0.97Å | 0.95Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C | O | 123.7° | 120.0° |
O1 | C | C1 | 123.4° | 120.0° |
O | C | C1 | 112.9° | 120.0° |
C | O | H10 | 109.5° | 117.1° |
C | C1 | C2 | 113.5° | 109.5° |
C | C1 | H8 | 108.5° | 109.5° |
C | C1 | H9 | 108.5° | 109.5° |
CL | C5 | C4 | 118.6° | 120.0° |
CL | C5 | C6 | 119.7° | 119.9° |
C1 | C2 | N | 111.9° | 109.5° |
C1 | C2 | H6 | 108.9° | 109.4° |
C1 | C2 | H7 | 108.9° | 109.5° |
C2 | C1 | H8 | 108.4° | 109.4° |
C2 | C1 | H9 | 108.4° | 109.5° |
C5 | C4 | C3 | 117.3° | 119.9° |
C4 | C5 | C6 | 121.7° | 120.1° |
C5 | C4 | H1 | 121.3° | 120.1° |
C4 | C3 | N | 133.1° | 133.3° |
C4 | C3 | C11 | 121.1° | 120.1° |
C3 | C4 | H1 | 121.4° | 120.0° |
C2 | N | C3 | 125.7° | 126.3° |
C2 | N | C12 | 123.8° | 126.2° |
N | C2 | H6 | 108.9° | 109.4° |
N | C2 | H7 | 108.8° | 109.5° |
C5 | C6 | O2 | 115.7° | 119.9° |
C5 | C6 | C10 | 120.1° | 120.2° |
N | C3 | C11 | 105.8° | 106.6° |
C3 | N | C12 | 109.4° | 107.5° |
C3 | C11 | C10 | 122.0° | 119.8° |
C3 | C11 | O3 | 109.5° | 107.3° |
N | C12 | O4 | 129.2° | 125.3° |
N | C12 | O3 | 108.0° | 109.4° |
O2 | C6 | C10 | 124.2° | 119.9° |
C6 | O2 | C7 | 118.7° | 117.0° |
C6 | C10 | C11 | 117.8° | 119.9° |
C6 | C10 | H5 | 121.1° | 120.1° |
O2 | C7 | C9 | 108.8° | 117.5° |
O2 | C7 | C8 | 115.0° | 117.5° |
O2 | C7 | H2 | 119.8° | 115.5° |
C10 | C11 | O3 | 128.5° | 132.9° |
C11 | C10 | H5 | 121.1° | 120.0° |
C11 | O3 | C12 | 107.3° | 109.2° |
O4 | C12 | O3 | 122.8° | 125.3° |
C7 | C9 | C8 | 59.3° | 60.0° |
C9 | C7 | C8 | 60.8° | 60.0° |
C9 | C7 | H2 | 119.0° | 117.5° |
C7 | C9 | H11 | 120.1° | 117.5° |
C7 | C9 | H12 | 120.1° | 117.5° |
C9 | C8 | C7 | 59.9° | 60.0° |
C9 | C8 | H3 | 120.0° | 117.5° |
C9 | C8 | H4 | 120.0° | 117.6° |
C8 | C9 | H11 | 120.1° | 117.5° |
C8 | C9 | H12 | 120.1° | 117.5° |
C8 | C7 | H2 | 119.2° | 117.5° |
C7 | C8 | H3 | 120.0° | 117.5° |
C7 | C8 | H4 | 120.0° | 117.5° |
H3 | C8 | H4 | 109.5° | 115.5° |
H6 | C2 | H7 | 109.5° | 109.5° |
H8 | C1 | H9 | 109.5° | 109.5° |
H11 | C9 | H12 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C | O | C1 | 179.1° | 179.9° |
O1 | C | C1 | C2 | 23.1° | 0.1° |
O1 | C | C1 | H8 | 97.5° | 120.0° |
O1 | C | C1 | H9 | 143.7° | 120.0° |
O1 | C | O | H10 | 0.0° | 0.1° |
O | C | C1 | C2 | 156.1° | 180.0° |
O | C | C1 | H8 | 83.4° | 60.1° |
O | C | C1 | H9 | 35.5° | 60.0° |
C | C1 | C2 | H8 | 120.6° | 120.0° |
C | C1 | C2 | H9 | 120.6° | 120.0° |
C | C1 | C2 | N | 171.1° | 180.0° |
C | C1 | C2 | H6 | 50.7° | 60.1° |
C | C1 | C2 | H7 | 68.5° | 60.0° |
C | C1 | H8 | H9 | 118.2° | 120.0° |
C1 | C | O | H10 | 179.1° | 180.0° |
CL | C5 | C4 | C6 | 179.6° | 179.9° |
CL | C5 | C4 | C3 | 179.8° | 179.9° |
CL | C5 | C6 | O2 | 2.9° | 0.1° |
CL | C5 | C6 | C10 | 179.0° | 180.0° |
CL | C5 | C4 | H1 | 0.2° | 0.2° |
C1 | C2 | N | H6 | 120.4° | 119.9° |
C1 | C2 | N | H7 | 120.4° | 120.1° |
C1 | C2 | N | C3 | 87.3° | 89.9° |
C1 | C2 | N | C12 | 79.3° | 90.0° |
C1 | C2 | H6 | H7 | 118.9° | 120.0° |
C2 | C1 | H8 | H9 | 118.1° | 120.0° |
C5 | C4 | C3 | H1 | 180.0° | 179.8° |
C5 | C4 | C3 | N | 179.5° | 180.0° |
C5 | C4 | C3 | C11 | 0.5° | 0.1° |
C4 | C5 | C6 | O2 | 177.5° | 180.0° |
C4 | C5 | C6 | C10 | 0.6° | 0.1° |
C4 | C3 | N | C2 | 12.2° | 0.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.1° |
C4 | C3 | N | C11 | 180.0° | 179.9° |
C4 | C3 | N | C12 | 179.7° | 179.9° |
C4 | C3 | C11 | C10 | 0.0° | 0.1° |
C4 | C3 | C11 | O3 | 180.0° | 180.0° |
C2 | N | C3 | C12 | 168.2° | 179.9° |
C2 | N | C3 | C11 | 167.8° | 179.9° |
C2 | N | C12 | O4 | 12.4° | 0.1° |
C2 | N | C12 | O3 | 167.9° | 180.0° |
N | C2 | H6 | H7 | 118.9° | 120.0° |
N | C2 | C1 | H8 | 68.3° | 60.0° |
N | C2 | C1 | H9 | 50.5° | 60.0° |
C5 | C6 | O2 | C10 | 178.0° | 179.9° |
C5 | C6 | O2 | C7 | 161.9° | 173.2° |
C5 | C6 | C10 | C11 | 1.0° | 0.1° |
C6 | C5 | C4 | H1 | 179.8° | 179.7° |
C5 | C6 | C10 | H5 | 179.0° | 179.9° |
N | C3 | C11 | C10 | 180.0° | 180.0° |
N | C3 | C11 | O3 | 0.0° | 0.1° |
C3 | N | C12 | O4 | 179.2° | 179.9° |
C3 | N | C12 | O3 | 0.6° | 0.1° |
N | C3 | C4 | H1 | 0.5° | 0.2° |
C3 | N | C2 | H6 | 152.3° | 30.0° |
C3 | N | C2 | H7 | 33.1° | 150.0° |
C11 | C3 | N | C12 | 0.4° | 0.0° |
C3 | C11 | C10 | C6 | 0.7° | 0.1° |
C3 | C11 | C10 | O3 | 180.0° | 179.9° |
C3 | C11 | O3 | C12 | 0.3° | 0.1° |
C11 | C3 | C4 | H1 | 179.5° | 179.7° |
C3 | C11 | C10 | H5 | 179.3° | 179.9° |
N | C12 | O3 | C11 | 0.5° | 0.1° |
N | C12 | O4 | O3 | 179.7° | 179.9° |
C12 | N | C2 | H6 | 41.1° | 150.1° |
C12 | N | C2 | H7 | 160.4° | 30.1° |
O2 | C6 | C10 | C11 | 176.9° | 179.9° |
C6 | O2 | C7 | C9 | 142.6° | 133.8° |
C6 | O2 | C7 | C8 | 76.8° | 157.6° |
C6 | O2 | C7 | H2 | 75.7° | 11.9° |
O2 | C6 | C10 | H5 | 3.1° | 0.1° |
C10 | C6 | O2 | C7 | 20.0° | 6.9° |
C6 | C10 | C11 | H5 | 180.0° | 180.0° |
C6 | C10 | C11 | O3 | 179.2° | 180.0° |
O2 | C7 | C9 | C8 | 108.7° | 107.5° |
O2 | C7 | C9 | H2 | 142.0° | 145.0° |
O2 | C7 | C8 | H2 | 152.6° | 145.0° |
O2 | C7 | C8 | H3 | 152.1° | 0.0° |
O2 | C7 | C8 | H4 | 11.0° | 144.9° |
O2 | C7 | C9 | H11 | 142.0° | 145.0° |
O2 | C7 | C9 | H12 | 0.6° | 0.0° |
C10 | C11 | O3 | C12 | 179.6° | 180.0° |
C11 | O3 | C12 | O4 | 179.2° | 180.0° |
O3 | C11 | C10 | H5 | 0.8° | 0.0° |
C7 | C9 | C8 | H11 | 109.3° | 107.5° |
C7 | C9 | C8 | H12 | 109.3° | 107.5° |
C9 | C7 | C8 | H2 | 108.9° | 107.5° |
C7 | C9 | C8 | H3 | 109.4° | 107.5° |
C7 | C9 | C8 | H4 | 109.4° | 107.5° |
C7 | C9 | H11 | H12 | 145.1° | 145.7° |
C9 | C8 | H3 | H4 | 144.8° | 145.7° |
C8 | C9 | H11 | H12 | 145.1° | 145.7° |
C7 | C8 | H3 | H4 | 144.8° | 145.6° |
H2 | C7 | C8 | H3 | 0.5° | 145.0° |
H2 | C7 | C8 | H4 | 141.7° | 0.1° |
H2 | C7 | C9 | H11 | 0.0° | 0.0° |
H2 | C7 | C9 | H12 | 141.4° | 145.0° |
H3 | C8 | C9 | H11 | 0.1° | 145.0° |
H3 | C8 | C9 | H12 | 141.3° | 0.0° |
H4 | C8 | C9 | H11 | 141.3° | 0.0° |
H4 | C8 | C9 | H12 | 0.1° | 145.0° |
H6 | C2 | C1 | H8 | 171.3° | 179.9° |
H6 | C2 | C1 | H9 | 69.9° | 59.9° |
H7 | C2 | C1 | H8 | 52.1° | 60.0° |
H7 | C2 | C1 | H9 | 170.9° | 180.0° |