22S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.46Å | |
C1 | N1 | sing | 1.46Å | 1.47Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
N1 | C7 | sing | 1.35Å | 1.33Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
C7 | S1 | doub | 1.71Å | 1.76Å | |
CL1 | C10 | sing | 1.74Å | 1.73Å | |
C3 | C2 | sing | 1.53Å | 1.55Å | |
O2 | C2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C7 | N2 | sing | 1.35Å | 1.33Å | |
N2 | N3 | sing | 1.40Å | 1.23Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | C3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
N3 | C8 | doub | 1.30Å | 1.32Å | |
O6 | C6 | sing | 1.43Å | 1.43Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O4 | C4 | sing | 1.43Å | 1.43Å | |
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 | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C8 | C9 | sing | 1.47Å | 1.39Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 109.1° | 109.4° |
C2 | C1 | N1 | 113.2° | 109.5° |
C2 | C1 | H1 | 105.4° | 109.5° |
C1 | C2 | C3 | 109.8° | 109.2° |
C1 | C2 | O2 | 109.3° | 109.5° |
C1 | C2 | H2 | 110.2° | 109.5° |
O5 | C1 | N1 | 103.3° | 109.5° |
O5 | C1 | H1 | 115.0° | 109.5° |
C1 | O5 | C5 | 112.5° | 114.1° |
N1 | C1 | H1 | 111.0° | 109.5° |
C1 | N1 | C7 | 122.6° | 120.0° |
C1 | N1 | HN1 | 118.7° | 120.0° |
C7 | N1 | HN1 | 118.7° | 120.0° |
N1 | C7 | S1 | 122.1° | 120.0° |
N1 | C7 | N2 | 115.6° | 120.0° |
S1 | C7 | N2 | 122.3° | 120.0° |
CL1 | C10 | C9 | 120.1° | 120.1° |
CL1 | C10 | C11 | 119.3° | 120.1° |
C3 | C2 | O2 | 112.0° | 109.6° |
C3 | C2 | H2 | 107.4° | 109.6° |
C2 | C3 | O3 | 110.6° | 109.5° |
C2 | C3 | C4 | 111.2° | 109.0° |
C2 | C3 | H3 | 107.5° | 109.6° |
O2 | C2 | H2 | 108.0° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C7 | N2 | N3 | 123.6° | 120.0° |
C7 | N2 | HN2 | 118.2° | 120.0° |
N3 | N2 | HN2 | 118.2° | 120.0° |
N2 | N3 | C8 | 117.4° | 120.0° |
O3 | C3 | C4 | 109.5° | 109.5° |
O3 | C3 | H3 | 109.3° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 108.7° | 109.6° |
C3 | C4 | O4 | 110.2° | 109.5° |
C3 | C4 | C5 | 111.6° | 109.2° |
C3 | C4 | H4 | 107.4° | 109.5° |
N3 | C8 | C9 | 122.0° | 120.0° |
N3 | C8 | H8 | 119.0° | 120.0° |
C6 | O6 | HO6 | 109.5° | 114.0° |
O6 | C6 | C5 | 109.5° | 109.5° |
O6 | C6 | H61 | 109.5° | 109.5° |
O6 | C6 | H62 | 109.5° | 109.5° |
O4 | C4 | C5 | 109.0° | 109.5° |
O4 | C4 | H4 | 110.0° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 108.6° | 109.6° |
C4 | C5 | C6 | 113.2° | 109.5° |
C4 | C5 | O5 | 109.7° | 109.4° |
C4 | C5 | H5 | 106.1° | 109.5° |
C6 | C5 | O5 | 107.5° | 109.5° |
C6 | C5 | H5 | 108.4° | 109.5° |
C5 | C6 | H61 | 109.5° | 109.5° |
C5 | C6 | H62 | 109.5° | 109.4° |
O5 | C5 | H5 | 112.0° | 109.4° |
H61 | C6 | H62 | 109.4° | 109.5° |
C9 | C8 | H8 | 119.0° | 120.0° |
C8 | C9 | C10 | 121.0° | 120.2° |
C8 | C9 | C14 | 119.3° | 120.1° |
C10 | C9 | C14 | 119.7° | 119.7° |
C9 | C10 | C11 | 120.6° | 119.8° |
C9 | C14 | C13 | 119.6° | 119.8° |
C9 | C14 | H14 | 120.2° | 120.0° |
C10 | C11 | C12 | 119.7° | 120.2° |
C10 | C11 | H11 | 120.1° | 119.9° |
C12 | C11 | H11 | 120.1° | 119.9° |
C11 | C12 | C13 | 119.7° | 120.3° |
C11 | C12 | H12 | 120.2° | 119.9° |
C13 | C12 | H12 | 120.1° | 119.8° |
C12 | C13 | C14 | 120.7° | 120.2° |
C12 | C13 | H13 | 119.7° | 119.9° |
C14 | C13 | H13 | 119.6° | 119.9° |
C13 | C14 | H14 | 120.2° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | N1 | 120.7° | 120.0° |
C2 | C1 | O5 | H1 | 118.2° | 120.0° |
C2 | C1 | N1 | H1 | 118.3° | 120.1° |
C2 | C1 | N1 | C7 | 137.6° | 145.0° |
C2 | C1 | N1 | HN1 | 42.3° | 34.9° |
C1 | C2 | C3 | O2 | 121.7° | 119.9° |
C1 | C2 | C3 | H2 | 119.9° | 119.9° |
C1 | C2 | O2 | H2 | 119.9° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | O3 | 172.9° | 176.8° |
C1 | C2 | C3 | C4 | 51.1° | 57.0° |
C1 | C2 | C3 | H3 | 67.8° | 62.9° |
C2 | C1 | O5 | C5 | 65.8° | 61.1° |
O5 | C1 | N1 | H1 | 123.8° | 120.0° |
O5 | C1 | N1 | C7 | 104.5° | 95.0° |
O5 | C1 | N1 | HN1 | 75.5° | 85.1° |
O5 | C1 | C2 | C3 | 58.2° | 57.6° |
O5 | C1 | C2 | O2 | 178.5° | 177.6° |
O5 | C1 | C2 | H2 | 60.0° | 62.4° |
C1 | O5 | C5 | C4 | 62.5° | 61.1° |
C1 | O5 | C5 | C6 | 174.0° | 178.9° |
C1 | O5 | C5 | H5 | 55.1° | 58.9° |
C1 | N1 | C7 | HN1 | 180.0° | 179.9° |
C1 | N1 | C7 | S1 | 1.5° | 0.1° |
N1 | C1 | C2 | C3 | 172.6° | 177.6° |
N1 | C1 | C2 | O2 | 64.1° | 62.5° |
N1 | C1 | C2 | H2 | 54.5° | 57.6° |
C1 | N1 | C7 | N2 | 179.1° | 180.0° |
N1 | C1 | O5 | C5 | 173.5° | 178.9° |
H1 | C1 | N1 | C7 | 19.3° | 24.9° |
H1 | C1 | N1 | HN1 | 160.7° | 155.0° |
H1 | C1 | C2 | C3 | 65.8° | 62.4° |
H1 | C1 | C2 | O2 | 57.5° | 57.6° |
H1 | C1 | C2 | H2 | 176.0° | 177.7° |
H1 | C1 | O5 | C5 | 52.4° | 58.9° |
N1 | C7 | S1 | N2 | 179.4° | 180.0° |
N1 | C7 | N2 | N3 | 179.8° | 0.0° |
N1 | C7 | N2 | HN2 | 0.2° | 180.0° |
HN1 | N1 | C7 | S1 | 178.5° | 179.9° |
HN1 | N1 | C7 | N2 | 1.0° | 0.1° |
S1 | C7 | N2 | N3 | 0.3° | 180.0° |
S1 | C7 | N2 | HN2 | 179.7° | 0.0° |
CL1 | C10 | C9 | C8 | 2.1° | 0.0° |
CL1 | C10 | C9 | C11 | 179.3° | 180.0° |
CL1 | C10 | C9 | C14 | 179.2° | 179.7° |
CL1 | C10 | C11 | C12 | 179.9° | 180.0° |
CL1 | C10 | C11 | H11 | 0.1° | 0.1° |
C3 | C2 | O2 | H2 | 118.1° | 120.2° |
C3 | C2 | O2 | HO2 | 58.1° | 179.7° |
C2 | C3 | O3 | C4 | 122.9° | 119.5° |
C2 | C3 | O3 | H3 | 118.2° | 120.2° |
C2 | C3 | C4 | H3 | 118.2° | 119.9° |
C2 | C3 | C4 | O4 | 169.9° | 176.9° |
C2 | C3 | C4 | C5 | 48.6° | 57.0° |
C2 | C3 | C4 | H4 | 70.3° | 63.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
O2 | C2 | C3 | O3 | 65.4° | 63.3° |
O2 | C2 | C3 | C4 | 172.7° | 176.9° |
O2 | C2 | C3 | H3 | 53.9° | 57.0° |
H2 | C2 | O2 | HO2 | 60.0° | 60.0° |
H2 | C2 | C3 | O3 | 53.0° | 56.9° |
H2 | C2 | C3 | C4 | 68.8° | 62.9° |
H2 | C2 | C3 | H3 | 172.3° | 177.2° |
C7 | N2 | N3 | HN2 | 180.0° | 179.9° |
C7 | N2 | N3 | C8 | 179.7° | 180.0° |
N2 | N3 | C8 | C9 | 178.8° | 180.0° |
N2 | N3 | C8 | H8 | 1.2° | 0.1° |
HN2 | N2 | N3 | C8 | 0.3° | 0.1° |
O3 | C3 | C4 | H3 | 119.3° | 120.3° |
O3 | C3 | C4 | O4 | 67.6° | 63.2° |
O3 | C3 | C4 | C5 | 171.1° | 176.9° |
O3 | C3 | C4 | H4 | 52.3° | 56.9° |
C3 | C4 | O4 | C5 | 122.8° | 119.7° |
C3 | C4 | O4 | H4 | 118.2° | 120.1° |
C3 | C4 | C5 | H4 | 118.2° | 120.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | C6 | 173.2° | 177.6° |
C3 | C4 | C5 | O5 | 53.1° | 57.6° |
C3 | C4 | C5 | H5 | 68.1° | 62.3° |
C4 | C3 | O3 | HO3 | 57.2° | 179.5° |
H3 | C3 | C4 | O4 | 51.7° | 57.0° |
H3 | C3 | C4 | C5 | 69.5° | 62.9° |
H3 | C3 | C4 | H4 | 171.6° | 177.2° |
H3 | C3 | O3 | HO3 | 61.8° | 60.2° |
N3 | C8 | C9 | H8 | 180.0° | 180.0° |
N3 | C8 | C9 | C10 | 148.6° | 0.0° |
N3 | C8 | C9 | C14 | 34.3° | 179.7° |
O6 | C6 | C5 | C4 | 47.0° | 175.0° |
O6 | C6 | C5 | H61 | 120.0° | 120.0° |
O6 | C6 | C5 | H62 | 120.0° | 120.0° |
O6 | C6 | C5 | O5 | 74.4° | 65.1° |
O6 | C6 | C5 | H5 | 164.4° | 54.9° |
O6 | C6 | H61 | H62 | 120.0° | 120.0° |
HO6 | O6 | C6 | C5 | 180.0° | 180.0° |
HO6 | O6 | C6 | H61 | 60.0° | 60.0° |
HO6 | O6 | C6 | H62 | 60.0° | 60.0° |
O4 | C4 | C5 | H4 | 119.9° | 120.1° |
O4 | C4 | C5 | C6 | 64.9° | 62.5° |
O4 | C4 | C5 | O5 | 175.0° | 177.5° |
O4 | C4 | C5 | H5 | 53.9° | 57.6° |
C5 | C4 | O4 | HO4 | 57.2° | 179.7° |
C4 | C5 | C6 | O5 | 121.3° | 119.9° |
C4 | C5 | C6 | H5 | 117.4° | 120.1° |
C4 | C5 | O5 | H5 | 117.6° | 120.0° |
C4 | C5 | C6 | H61 | 73.0° | 65.0° |
C4 | C5 | C6 | H62 | 167.0° | 55.0° |
H4 | C4 | O4 | HO4 | 61.8° | 60.2° |
H4 | C4 | C5 | C6 | 55.0° | 57.6° |
H4 | C4 | C5 | O5 | 65.1° | 62.3° |
H4 | C4 | C5 | H5 | 173.7° | 177.7° |
C6 | C5 | O5 | H5 | 118.9° | 120.0° |
C5 | C6 | H61 | H62 | 120.0° | 120.0° |
O5 | C5 | C6 | H61 | 165.6° | 54.9° |
O5 | C5 | C6 | H62 | 45.7° | 175.0° |
H5 | C5 | C6 | H61 | 44.4° | 174.9° |
H5 | C5 | C6 | H62 | 75.6° | 65.1° |
C8 | C9 | C10 | C14 | 177.1° | 179.7° |
C8 | C9 | C10 | C11 | 178.6° | 180.0° |
C8 | C9 | C14 | C13 | 178.6° | 179.8° |
C8 | C9 | C14 | H14 | 1.4° | 0.0° |
H8 | C8 | C9 | C10 | 31.4° | 180.0° |
H8 | C8 | C9 | C14 | 145.6° | 0.3° |
C9 | C10 | C11 | C12 | 0.8° | 0.0° |
C9 | C10 | C11 | H11 | 179.2° | 180.0° |
C10 | C9 | C14 | C13 | 1.5° | 0.5° |
C10 | C9 | C14 | H14 | 178.5° | 179.7° |
C14 | C9 | C10 | C11 | 1.5° | 0.2° |
C9 | C14 | C13 | C12 | 0.8° | 0.5° |
C9 | C14 | C13 | H14 | 180.0° | 179.8° |
C9 | C14 | C13 | H13 | 179.2° | 179.8° |
C10 | C11 | C12 | H11 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C10 | C11 | C12 | H12 | 179.9° | 179.9° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.2° |
C11 | C12 | C13 | H13 | 179.9° | 180.0° |
H11 | C11 | C12 | C13 | 179.9° | 180.0° |
H11 | C11 | C12 | H12 | 0.2° | 0.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.7° |
C12 | C13 | C14 | H14 | 179.2° | 179.7° |
H12 | C12 | C13 | C14 | 179.9° | 179.8° |
H12 | C12 | C13 | H13 | 0.2° | 0.1° |
H13 | C13 | C14 | H14 | 0.8° | 0.0° |