Z16
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2A | C1A | doub | 1.39Å | 1.40Å | Aromatic |
C1A | O1 | sing | 1.36Å | 1.36Å | |
C1A | C6A | sing | 1.39Å | 1.39Å | Aromatic |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | C2A | sing | 1.51Å | 1.54Å | |
C3A | C2A | sing | 1.38Å | 1.40Å | Aromatic |
C3A | C4A | doub | 1.39Å | 1.39Å | Aromatic |
C3A | H3A | sing | 1.08Å | 1.08Å | |
O4A | C4A | sing | 1.36Å | 1.36Å | |
C4A | C5A | sing | 1.39Å | 1.39Å | Aromatic |
O4A | HO4A | sing | 0.97Å | 0.95Å | |
C5A | C6A | doub | 1.38Å | 1.39Å | Aromatic |
C5A | H5A | sing | 1.08Å | 1.08Å | |
C6A | CL6 | sing | 1.74Å | 1.73Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.46Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
O2 | C2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | C3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | 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 | 1.45Å | |
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 |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2A | C1A | O1 | 120.9° | 120.0° |
C2A | C1A | C6A | 120.3° | 120.0° |
C1A | C2A | C1 | 119.7° | 120.0° |
C1A | C2A | C3A | 119.3° | 120.0° |
O1 | C1A | C6A | 118.8° | 120.0° |
C1A | O1 | HO1 | 109.5° | 114.0° |
C1A | C6A | C5A | 120.3° | 120.0° |
C1A | C6A | CL6 | 120.0° | 120.0° |
C1 | C2A | C3A | 121.0° | 120.0° |
C2A | C1 | C2 | 116.7° | 109.5° |
C2A | C1 | O5 | 106.8° | 109.5° |
C2A | C1 | H1 | 105.8° | 109.5° |
C2A | C3A | C4A | 120.1° | 120.0° |
C2A | C3A | H3A | 119.9° | 120.0° |
C4A | C3A | H3A | 119.9° | 120.0° |
C3A | C4A | O4A | 120.2° | 120.0° |
C3A | C4A | C5A | 120.4° | 120.0° |
O4A | C4A | C5A | 119.4° | 120.0° |
C4A | O4A | HO4A | 109.5° | 114.0° |
C4A | C5A | C6A | 119.6° | 120.0° |
C4A | C5A | H5A | 120.2° | 120.0° |
C6A | C5A | H5A | 120.2° | 120.0° |
C5A | C6A | CL6 | 119.7° | 120.0° |
C2 | C1 | O5 | 107.4° | 109.4° |
C2 | C1 | H1 | 105.2° | 109.5° |
C1 | C2 | C3 | 109.8° | 109.2° |
C1 | C2 | O2 | 109.9° | 109.5° |
C1 | C2 | H2 | 109.4° | 109.5° |
O5 | C1 | H1 | 115.4° | 109.5° |
C1 | O5 | C5 | 110.9° | 114.1° |
C3 | C2 | O2 | 110.8° | 109.5° |
C3 | C2 | H2 | 108.5° | 109.5° |
C2 | C3 | O3 | 110.4° | 109.5° |
C2 | C3 | C4 | 111.4° | 109.0° |
C2 | C3 | H3 | 107.6° | 109.5° |
O2 | C2 | H2 | 108.3° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
O3 | C3 | C4 | 109.8° | 109.6° |
O3 | C3 | H3 | 109.3° | 109.7° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 108.3° | 109.5° |
C3 | C4 | O4 | 109.1° | 109.5° |
C3 | C4 | C5 | 111.7° | 109.2° |
C3 | C4 | H4 | 108.1° | 109.5° |
O4 | C4 | C5 | 109.3° | 109.5° |
O4 | C4 | H4 | 110.6° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 108.0° | 109.5° |
C4 | C5 | C6 | 113.3° | 109.5° |
C4 | C5 | O5 | 110.7° | 109.4° |
C4 | C5 | H5 | 105.7° | 109.5° |
C6 | C5 | O5 | 108.7° | 109.5° |
C6 | C5 | H5 | 107.9° | 109.5° |
C5 | C6 | O6 | 110.3° | 109.5° |
C5 | C6 | H61 | 109.2° | 109.5° |
C5 | C6 | H62 | 109.2° | 109.5° |
O5 | C5 | H5 | 110.5° | 109.5° |
O6 | C6 | H61 | 109.2° | 109.5° |
O6 | C6 | H62 | 109.2° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2A | C1A | O1 | C6A | 179.9° | 179.8° |
C2A | C1A | O1 | HO1 | 180.0° | 89.7° |
C1A | C2A | C1 | C3A | 178.9° | 179.9° |
C1A | C2A | C3A | C4A | 0.6° | 0.1° |
C1A | C2A | C3A | H3A | 179.4° | 179.9° |
C2A | C1A | C6A | C5A | 0.0° | 0.5° |
C2A | C1A | C6A | CL6 | 179.7° | 179.7° |
C1A | C2A | C1 | C2 | 150.1° | 85.1° |
C1A | C2A | C1 | O5 | 89.9° | 155.0° |
C1A | C2A | C1 | H1 | 33.5° | 35.0° |
O1 | C1A | C2A | C1 | 0.7° | 0.0° |
O1 | C1A | C2A | C3A | 179.6° | 180.0° |
O1 | C1A | C6A | C5A | 179.9° | 179.8° |
O1 | C1A | C6A | CL6 | 0.2° | 0.0° |
C6A | C1A | O1 | HO1 | 0.1° | 90.0° |
C6A | C1A | C2A | C1 | 179.2° | 179.7° |
C6A | C1A | C2A | C3A | 0.3° | 0.2° |
C1A | C6A | C5A | C4A | 0.1° | 0.4° |
C1A | C6A | C5A | CL6 | 179.7° | 179.8° |
C1A | C6A | C5A | H5A | 179.9° | 179.8° |
C1 | C2A | C3A | C4A | 179.6° | 180.0° |
C1 | C2A | C3A | H3A | 0.4° | 0.1° |
C2A | C1 | C2 | O5 | 119.7° | 120.0° |
C2A | C1 | C2 | H1 | 116.9° | 120.1° |
C2A | C1 | O5 | H1 | 117.2° | 120.0° |
C2A | C1 | C2 | C3 | 178.7° | 177.6° |
C2A | C1 | C2 | O2 | 56.5° | 62.5° |
C2A | C1 | C2 | H2 | 62.4° | 57.7° |
C2A | C1 | O5 | C5 | 166.3° | 178.9° |
C2A | C3A | C4A | H3A | 180.0° | 179.9° |
C2A | C3A | C4A | O4A | 179.8° | 179.9° |
C2A | C3A | C4A | C5A | 0.7° | 0.1° |
C3A | C2A | C1 | C2 | 31.0° | 94.9° |
C3A | C2A | C1 | O5 | 89.0° | 25.0° |
C3A | C2A | C1 | H1 | 147.6° | 145.1° |
C3A | C4A | O4A | C5A | 179.5° | 180.0° |
C3A | C4A | O4A | HO4A | 180.0° | 90.0° |
C3A | C4A | C5A | C6A | 0.4° | 0.1° |
C3A | C4A | C5A | H5A | 179.6° | 180.0° |
H3A | C3A | C4A | O4A | 0.2° | 0.1° |
H3A | C3A | C4A | C5A | 179.3° | 180.0° |
O4A | C4A | C5A | C6A | 179.9° | 179.8° |
O4A | C4A | C5A | H5A | 0.1° | 0.0° |
C5A | C4A | O4A | HO4A | 0.5° | 90.0° |
C4A | C5A | C6A | H5A | 180.0° | 179.8° |
C4A | C5A | C6A | CL6 | 179.7° | 179.8° |
H5A | C5A | C6A | CL6 | 0.3° | 0.0° |
C2 | C1 | O5 | H1 | 116.9° | 120.0° |
C1 | C2 | C3 | O2 | 121.7° | 119.9° |
C1 | C2 | C3 | H2 | 119.5° | 119.9° |
C1 | C2 | O2 | H2 | 119.5° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
C1 | C2 | C3 | O3 | 174.6° | 176.9° |
C1 | C2 | C3 | C4 | 52.3° | 57.0° |
C1 | C2 | C3 | H3 | 66.2° | 62.8° |
C2 | C1 | O5 | C5 | 67.9° | 61.1° |
O5 | C1 | C2 | C3 | 61.6° | 57.6° |
O5 | C1 | C2 | O2 | 176.2° | 177.6° |
O5 | C1 | C2 | H2 | 57.4° | 62.3° |
C1 | O5 | C5 | C4 | 62.8° | 61.1° |
C1 | O5 | C5 | C6 | 172.2° | 178.9° |
C1 | O5 | C5 | H5 | 54.0° | 58.9° |
H1 | C1 | C2 | C3 | 61.8° | 62.3° |
H1 | C1 | C2 | O2 | 60.4° | 57.6° |
H1 | C1 | C2 | H2 | 179.3° | 177.7° |
H1 | C1 | O5 | C5 | 49.0° | 58.8° |
C3 | C2 | O2 | H2 | 118.9° | 120.2° |
C3 | C2 | O2 | HO2 | 58.4° | 60.3° |
C2 | C3 | O3 | C4 | 123.3° | 119.5° |
C2 | C3 | O3 | H3 | 118.1° | 120.2° |
C2 | C3 | C4 | H3 | 118.1° | 119.8° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C2 | C3 | C4 | O4 | 167.6° | 176.9° |
C2 | C3 | C4 | C5 | 46.7° | 57.0° |
C2 | C3 | C4 | H4 | 72.0° | 62.9° |
O2 | C2 | C3 | O3 | 63.7° | 63.2° |
O2 | C2 | C3 | C4 | 173.9° | 176.9° |
O2 | C2 | C3 | H3 | 55.4° | 57.1° |
H2 | C2 | O2 | HO2 | 60.5° | 59.8° |
H2 | C2 | C3 | O3 | 55.1° | 56.9° |
H2 | C2 | C3 | C4 | 67.3° | 62.9° |
H2 | C2 | C3 | H3 | 174.2° | 177.2° |
O3 | C3 | C4 | H3 | 119.2° | 120.3° |
O3 | C3 | C4 | O4 | 69.7° | 63.3° |
O3 | C3 | C4 | C5 | 169.4° | 176.8° |
O3 | C3 | C4 | H4 | 50.7° | 56.9° |
C4 | C3 | O3 | HO3 | 56.7° | 60.4° |
C3 | C4 | O4 | C5 | 122.4° | 119.7° |
C3 | C4 | O4 | H4 | 118.9° | 120.2° |
C3 | C4 | C5 | H4 | 118.8° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | C6 | 173.5° | 177.6° |
C3 | C4 | C5 | O5 | 51.2° | 57.6° |
C3 | C4 | C5 | H5 | 68.6° | 62.4° |
H3 | C3 | O3 | HO3 | 61.9° | 59.8° |
H3 | C3 | C4 | O4 | 49.5° | 57.0° |
H3 | C3 | C4 | C5 | 71.4° | 62.8° |
H3 | C3 | C4 | H4 | 169.9° | 177.3° |
O4 | C4 | C5 | H4 | 120.4° | 120.2° |
O4 | C4 | C5 | C6 | 65.7° | 62.5° |
O4 | C4 | C5 | O5 | 172.0° | 177.5° |
O4 | C4 | C5 | H5 | 52.2° | 57.5° |
C5 | C4 | O4 | HO4 | 57.6° | 179.7° |
C4 | C5 | C6 | O5 | 123.5° | 120.0° |
C4 | C5 | C6 | H5 | 116.6° | 120.0° |
C4 | C5 | O5 | H5 | 116.8° | 120.0° |
C4 | C5 | C6 | O6 | 53.9° | 175.0° |
C4 | C5 | C6 | H61 | 173.9° | 55.0° |
C4 | C5 | C6 | H62 | 66.1° | 65.0° |
H4 | C4 | O4 | HO4 | 61.1° | 60.2° |
H4 | C4 | C5 | C6 | 54.7° | 57.7° |
H4 | C4 | C5 | O5 | 67.6° | 62.3° |
H4 | C4 | C5 | H5 | 172.6° | 177.7° |
C6 | C5 | O5 | H5 | 118.2° | 120.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 119.6° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 69.6° | 65.0° |
O5 | C5 | C6 | H61 | 50.4° | 175.0° |
O5 | C5 | C6 | H62 | 170.4° | 54.9° |
H5 | C5 | C6 | O6 | 170.5° | 55.0° |
H5 | C5 | C6 | H61 | 69.5° | 65.0° |
H5 | C5 | C6 | H62 | 50.5° | 174.9° |
O6 | C6 | H61 | H62 | 119.7° | 120.0° |
H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
H62 | C6 | O6 | HO6 | 60.0° | 60.0° |