DK4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | N1 | sing | 1.46Å | 1.48Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C7 | N1 | sing | 1.37Å | 1.41Å | |
N1 | C10 | sing | 1.35Å | 1.41Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
O2 | C2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C10 | N2 | sing | 1.35Å | 1.40Å | |
C9 | N2 | sing | 1.35Å | 1.40Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
F3 | C3 | sing | 1.40Å | 1.38Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O4 | C4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O6 | C6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | C8 | doub | 1.35Å | 1.39Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
F8 | C8 | sing | 1.35Å | 1.34Å | |
C8 | C9 | sing | 1.42Å | 1.40Å | |
C9 | O9 | doub | 1.22Å | 1.23Å | |
C10 | O10 | doub | 1.22Å | 1.23Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 108.2° | 109.4° |
C2 | C1 | N1 | 115.0° | 109.5° |
C2 | C1 | H1 | 105.9° | 109.4° |
C1 | C2 | C3 | 110.5° | 109.2° |
C1 | C2 | O2 | 110.3° | 109.6° |
C1 | C2 | H2 | 108.6° | 109.5° |
O5 | C1 | N1 | 107.2° | 109.5° |
O5 | C1 | H1 | 113.9° | 109.5° |
C1 | O5 | C5 | 107.7° | 114.1° |
N1 | C1 | H1 | 106.9° | 109.5° |
C1 | N1 | C7 | 120.6° | 119.7° |
C1 | N1 | C10 | 119.4° | 119.8° |
C7 | N1 | C10 | 120.0° | 120.5° |
N1 | C7 | C8 | 120.0° | 119.7° |
N1 | C7 | H7 | 120.0° | 120.1° |
N1 | C10 | N2 | 119.4° | 121.0° |
N1 | C10 | O10 | 120.9° | 119.5° |
C3 | C2 | O2 | 110.7° | 109.6° |
C3 | C2 | H2 | 108.2° | 109.5° |
C2 | C3 | F3 | 110.7° | 109.5° |
C2 | C3 | C4 | 111.6° | 109.0° |
C2 | C3 | H3 | 107.8° | 109.5° |
O2 | C2 | H2 | 108.4° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C10 | N2 | C9 | 120.6° | 120.3° |
C10 | N2 | HN2 | 119.7° | 119.9° |
N2 | C10 | O10 | 119.7° | 119.5° |
C9 | N2 | HN2 | 119.7° | 119.9° |
N2 | C9 | C8 | 119.8° | 119.4° |
N2 | C9 | O9 | 118.7° | 120.3° |
F3 | C3 | C4 | 111.4° | 109.6° |
F3 | C3 | H3 | 108.0° | 109.7° |
C4 | C3 | H3 | 107.1° | 109.5° |
C3 | C4 | O4 | 109.6° | 109.5° |
C3 | C4 | C5 | 113.1° | 109.2° |
C3 | C4 | H4 | 106.6° | 109.5° |
O4 | C4 | C5 | 108.5° | 109.5° |
O4 | C4 | H4 | 111.3° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 107.7° | 109.5° |
C4 | C5 | C6 | 111.5° | 109.5° |
C4 | C5 | O5 | 111.2° | 109.4° |
C4 | C5 | H5 | 106.2° | 109.5° |
C6 | C5 | O5 | 107.2° | 109.5° |
C6 | C5 | H5 | 110.3° | 109.5° |
C5 | C6 | O6 | 108.0° | 109.5° |
C5 | C6 | H61 | 110.0° | 109.5° |
C5 | C6 | H62 | 110.0° | 109.5° |
O5 | C5 | H5 | 110.6° | 109.5° |
O6 | C6 | H61 | 110.0° | 109.4° |
O6 | C6 | H62 | 109.9° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.0° | 109.5° |
C8 | C7 | H7 | 120.0° | 120.2° |
C7 | C8 | F8 | 118.9° | 120.5° |
C7 | C8 | C9 | 120.2° | 119.0° |
F8 | C8 | C9 | 120.9° | 120.5° |
C8 | C9 | O9 | 121.5° | 120.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | N1 | 124.5° | 120.0° |
C2 | C1 | O5 | H1 | 117.4° | 119.9° |
C2 | C1 | N1 | H1 | 117.2° | 120.0° |
C2 | C1 | N1 | C7 | 44.1° | 64.7° |
C2 | C1 | N1 | C10 | 136.7° | 115.0° |
C1 | C2 | C3 | O2 | 122.6° | 120.0° |
C1 | C2 | C3 | H2 | 118.8° | 119.9° |
C1 | C2 | O2 | H2 | 118.8° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 179.9° |
C1 | C2 | C3 | F3 | 169.9° | 176.8° |
C1 | C2 | C3 | C4 | 45.2° | 56.9° |
C1 | C2 | C3 | H3 | 72.2° | 62.9° |
C2 | C1 | O5 | C5 | 72.5° | 61.1° |
O5 | C1 | N1 | H1 | 122.5° | 120.0° |
O5 | C1 | N1 | C7 | 76.1° | 55.3° |
O5 | C1 | N1 | C10 | 103.1° | 125.0° |
O5 | C1 | C2 | C3 | 62.2° | 57.6° |
O5 | C1 | C2 | O2 | 175.0° | 177.6° |
O5 | C1 | C2 | H2 | 56.4° | 62.3° |
C1 | O5 | C5 | C4 | 65.9° | 61.1° |
C1 | O5 | C5 | C6 | 172.0° | 178.9° |
C1 | O5 | C5 | H5 | 51.8° | 58.8° |
C1 | N1 | C7 | C10 | 179.2° | 179.7° |
N1 | C1 | C2 | C3 | 178.1° | 177.6° |
N1 | C1 | C2 | O2 | 55.4° | 62.4° |
N1 | C1 | C2 | H2 | 63.3° | 57.7° |
C1 | N1 | C10 | N2 | 180.0° | 179.8° |
N1 | C1 | O5 | C5 | 163.0° | 178.9° |
C1 | N1 | C7 | C8 | 179.7° | 180.0° |
C1 | N1 | C7 | H7 | 0.3° | 0.1° |
C1 | N1 | C10 | O10 | 0.7° | 0.0° |
H1 | C1 | N1 | C7 | 161.4° | 175.4° |
H1 | C1 | N1 | C10 | 19.5° | 5.0° |
H1 | C1 | C2 | C3 | 60.3° | 62.4° |
H1 | C1 | C2 | O2 | 62.5° | 57.6° |
H1 | C1 | C2 | H2 | 178.9° | 177.7° |
H1 | C1 | O5 | C5 | 44.9° | 58.8° |
C7 | N1 | C10 | N2 | 0.8° | 0.6° |
N1 | C7 | C8 | H7 | 180.0° | 179.9° |
N1 | C7 | C8 | F8 | 179.6° | 180.0° |
N1 | C7 | C8 | C9 | 0.1° | 0.1° |
C7 | N1 | C10 | O10 | 179.9° | 179.7° |
N1 | C10 | N2 | O10 | 179.3° | 179.7° |
N1 | C10 | N2 | C9 | 0.4° | 0.6° |
N1 | C10 | N2 | HN2 | 179.6° | 179.7° |
C10 | N1 | C7 | C8 | 0.6° | 0.3° |
C10 | N1 | C7 | H7 | 179.4° | 179.8° |
C3 | C2 | O2 | H2 | 118.6° | 120.2° |
C3 | C2 | O2 | HO2 | 57.3° | 60.3° |
C2 | C3 | F3 | C4 | 124.8° | 119.5° |
C2 | C3 | F3 | H3 | 117.8° | 120.2° |
C2 | C3 | C4 | H3 | 117.8° | 119.9° |
C2 | C3 | C4 | O4 | 160.3° | 176.9° |
C2 | C3 | C4 | C5 | 39.1° | 57.0° |
C2 | C3 | C4 | H4 | 79.1° | 62.9° |
O2 | C2 | C3 | F3 | 67.6° | 63.2° |
O2 | C2 | C3 | C4 | 167.7° | 176.9° |
O2 | C2 | C3 | H3 | 50.4° | 57.1° |
H2 | C2 | O2 | HO2 | 61.2° | 59.9° |
H2 | C2 | C3 | F3 | 51.1° | 56.9° |
H2 | C2 | C3 | C4 | 73.6° | 62.9° |
H2 | C2 | C3 | H3 | 169.1° | 177.2° |
C10 | N2 | C9 | HN2 | 180.0° | 179.7° |
C10 | N2 | C9 | C8 | 0.2° | 0.3° |
C10 | N2 | C9 | O9 | 179.9° | 179.7° |
N2 | C9 | C8 | C7 | 0.4° | 0.1° |
N2 | C9 | C8 | F8 | 180.0° | 180.0° |
N2 | C9 | C8 | O9 | 179.7° | 180.0° |
C9 | N2 | C10 | O10 | 179.7° | 179.7° |
HN2 | N2 | C9 | C8 | 179.8° | 180.0° |
HN2 | N2 | C9 | O9 | 0.1° | 0.0° |
HN2 | N2 | C10 | O10 | 0.2° | 0.0° |
F3 | C3 | C4 | H3 | 117.9° | 120.3° |
F3 | C3 | C4 | O4 | 75.4° | 63.3° |
F3 | C3 | C4 | C5 | 163.4° | 176.8° |
F3 | C3 | C4 | H4 | 45.2° | 56.9° |
C3 | C4 | O4 | C5 | 123.9° | 119.7° |
C3 | C4 | O4 | H4 | 117.7° | 120.2° |
C3 | C4 | C5 | H4 | 117.5° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | C6 | 168.8° | 177.6° |
C3 | C4 | C5 | O5 | 49.3° | 57.6° |
C3 | C4 | C5 | H5 | 71.1° | 62.4° |
H3 | C3 | C4 | O4 | 42.5° | 57.0° |
H3 | C3 | C4 | C5 | 78.7° | 62.9° |
H3 | C3 | C4 | H4 | 163.1° | 177.3° |
O4 | C4 | C5 | H4 | 120.6° | 120.2° |
O4 | C4 | C5 | C6 | 69.3° | 62.5° |
O4 | C4 | C5 | O5 | 171.1° | 177.5° |
O4 | C4 | C5 | H5 | 50.8° | 57.6° |
C5 | C4 | O4 | HO4 | 56.1° | 179.7° |
C4 | C5 | C6 | O5 | 121.9° | 120.0° |
C4 | C5 | C6 | H5 | 117.7° | 120.0° |
C4 | C5 | O5 | H5 | 117.7° | 120.0° |
C4 | C5 | C6 | O6 | 47.9° | 175.0° |
C4 | C5 | C6 | H61 | 167.9° | 55.0° |
C4 | C5 | C6 | H62 | 72.1° | 65.0° |
H4 | C4 | O4 | HO4 | 62.3° | 60.2° |
H4 | C4 | C5 | C6 | 51.3° | 57.7° |
H4 | C4 | C5 | O5 | 68.2° | 62.3° |
H4 | C4 | C5 | H5 | 171.4° | 177.8° |
C6 | C5 | O5 | H5 | 120.2° | 120.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.0° | 120.1° |
C5 | C6 | H61 | H62 | 120.6° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 74.0° | 65.1° |
O5 | C5 | C6 | H61 | 46.0° | 175.0° |
O5 | C5 | C6 | H62 | 166.0° | 54.9° |
H5 | C5 | C6 | O6 | 165.5° | 54.9° |
H5 | C5 | C6 | H61 | 74.5° | 65.0° |
H5 | C5 | C6 | H62 | 45.6° | 174.9° |
O6 | C6 | H61 | H62 | 120.6° | 120.0° |
H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
H62 | C6 | O6 | HO6 | 60.0° | 59.9° |
C7 | C8 | F8 | C9 | 179.6° | 179.9° |
C7 | C8 | C9 | O9 | 179.8° | 180.0° |
H7 | C7 | C8 | F8 | 0.4° | 0.1° |
H7 | C7 | C8 | C9 | 179.9° | 180.0° |
F8 | C8 | C9 | O9 | 0.2° | 0.0° |