U2D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBG | CBF | sing | 1.53Å | 1.55Å | |
CBF | CBE | sing | 1.53Å | 1.52Å | |
CBE | CBD | sing | 1.53Å | 1.57Å | |
CBD | CBC | sing | 1.53Å | 1.50Å | |
CBC | CBB | sing | 1.53Å | 1.53Å | |
CBB | CBA | sing | 1.53Å | 1.55Å | |
CBA | CAZ | sing | 1.53Å | 1.52Å | |
CAZ | CAY | sing | 1.53Å | 1.53Å | |
CAY | CAX | sing | 1.51Å | 1.52Å | |
O11 | CAX | doub | 1.21Å | 1.43Å | |
CAX | O6 | sing | 1.34Å | 1.44Å | |
O6 | C6 | sing | 1.45Å | 1.43Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.47Å | |
C5 | C4 | sing | 1.53Å | 1.58Å | |
O4 | C4 | sing | 1.43Å | 1.44Å | |
O5 | C1 | sing | 1.43Å | 1.41Å | |
C4 | C3 | sing | 1.53Å | 1.50Å | |
C3 | O3 | sing | 1.43Å | 1.45Å | |
C3 | C2 | sing | 1.53Å | 1.56Å | |
C1 | C2 | sing | 1.53Å | 1.58Å | |
O2 | C2 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
CAY | H64 | sing | 1.09Å | 1.10Å | |
CAY | HAY | sing | 1.09Å | 1.10Å | |
CAZ | H65 | sing | 1.09Å | 1.10Å | |
CAZ | HAZ | sing | 1.09Å | 1.10Å | |
CBA | H66 | sing | 1.09Å | 1.10Å | |
CBA | HBA | sing | 1.09Å | 1.10Å | |
CBB | HBB | sing | 1.09Å | 1.10Å | |
CBB | H67 | sing | 1.09Å | 1.10Å | |
CBC | HBC | sing | 1.09Å | 1.10Å | |
CBC | H68 | sing | 1.09Å | 1.10Å | |
CBD | H69 | sing | 1.09Å | 1.10Å | |
CBD | HBD | sing | 1.09Å | 1.10Å | |
CBE | HBE | sing | 1.09Å | 1.10Å | |
CBE | H7A | sing | 1.09Å | 1.10Å | |
CBF | H7B | sing | 1.09Å | 1.10Å | |
CBF | HBF | sing | 1.09Å | 1.10Å | |
CBG | H7G | sing | 1.09Å | 1.10Å | |
CBG | H7C | sing | 1.09Å | 1.10Å | |
CBG | HBG | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C1 | O1 | sing | 1.43Å | 1.45Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBG | CBF | CBE | 112.1° | 109.5° |
CBG | CBF | H7B | 108.8° | 109.5° |
CBG | CBF | HBF | 108.8° | 109.5° |
CBF | CBG | H7G | 109.5° | 109.5° |
CBF | CBG | H7C | 109.5° | 109.5° |
CBF | CBG | HBG | 109.5° | 109.4° |
CBF | CBE | CBD | 106.6° | 109.4° |
CBF | CBE | HBE | 110.2° | 109.5° |
CBF | CBE | H7A | 110.2° | 109.5° |
CBE | CBF | H7B | 108.8° | 109.5° |
CBE | CBF | HBF | 108.8° | 109.5° |
CBE | CBD | CBC | 106.3° | 109.4° |
CBE | CBD | H69 | 110.3° | 109.5° |
CBE | CBD | HBD | 110.3° | 109.5° |
CBD | CBE | HBE | 110.2° | 109.5° |
CBD | CBE | H7A | 110.2° | 109.5° |
CBD | CBC | CBB | 108.0° | 109.5° |
CBD | CBC | HBC | 109.8° | 109.5° |
CBD | CBC | H68 | 109.8° | 109.5° |
CBC | CBD | H69 | 110.3° | 109.5° |
CBC | CBD | HBD | 110.3° | 109.4° |
CBC | CBB | CBA | 99.0° | 109.5° |
CBC | CBB | HBB | 112.0° | 109.5° |
CBC | CBB | H67 | 112.0° | 109.5° |
CBB | CBC | HBC | 109.8° | 109.5° |
CBB | CBC | H68 | 109.9° | 109.5° |
CBB | CBA | CAZ | 113.0° | 109.5° |
CBB | CBA | H66 | 108.6° | 109.5° |
CBB | CBA | HBA | 108.6° | 109.4° |
CBA | CBB | HBB | 112.0° | 109.5° |
CBA | CBB | H67 | 112.0° | 109.4° |
CBA | CAZ | CAY | 112.8° | 109.5° |
CBA | CAZ | H65 | 108.6° | 109.5° |
CBA | CAZ | HAZ | 108.6° | 109.5° |
CAZ | CBA | H66 | 108.6° | 109.5° |
CAZ | CBA | HBA | 108.6° | 109.5° |
CAZ | CAY | CAX | 112.1° | 109.5° |
CAZ | CAY | H64 | 108.8° | 109.5° |
CAZ | CAY | HAY | 108.8° | 109.5° |
CAY | CAZ | H65 | 108.6° | 109.5° |
CAY | CAZ | HAZ | 108.6° | 109.5° |
CAY | CAX | O11 | 109.6° | 120.0° |
CAY | CAX | O6 | 107.1° | 120.0° |
CAX | CAY | H64 | 108.8° | 109.5° |
CAX | CAY | HAY | 108.8° | 109.5° |
O11 | CAX | O6 | 113.0° | 120.1° |
CAX | O6 | C6 | 113.2° | 116.9° |
O6 | C6 | C5 | 103.6° | 109.5° |
O6 | C6 | H61 | 110.9° | 109.5° |
O6 | C6 | H62 | 110.9° | 109.6° |
C6 | C5 | O5 | 103.3° | 109.4° |
C6 | C5 | C4 | 115.8° | 109.5° |
C6 | C5 | H5 | 107.3° | 109.5° |
C5 | C6 | H61 | 110.9° | 109.4° |
C5 | C6 | H62 | 110.9° | 109.5° |
O5 | C5 | C4 | 115.4° | 109.4° |
C5 | O5 | C1 | 108.1° | 114.1° |
O5 | C5 | H5 | 107.9° | 109.5° |
C5 | C4 | O4 | 111.7° | 109.6° |
C5 | C4 | C3 | 101.6° | 109.2° |
C5 | C4 | H4 | 109.2° | 109.5° |
C4 | C5 | H5 | 106.6° | 109.5° |
O4 | C4 | C3 | 112.8° | 109.5° |
O4 | C4 | H4 | 111.1° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
O5 | C1 | C2 | 108.0° | 109.4° |
O5 | C1 | H1 | 108.8° | 109.5° |
O5 | C1 | O1 | 111.7° | 109.5° |
C4 | C3 | O3 | 114.9° | 109.6° |
C4 | C3 | C2 | 104.9° | 109.1° |
C4 | C3 | H3 | 107.9° | 109.6° |
C3 | C4 | H4 | 110.1° | 109.5° |
O3 | C3 | C2 | 113.0° | 109.6° |
O3 | C3 | H3 | 108.5° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C2 | C1 | 111.2° | 109.2° |
C3 | C2 | O2 | 107.3° | 109.6° |
C3 | C2 | H2 | 107.8° | 109.5° |
C2 | C3 | H3 | 107.2° | 109.5° |
C1 | C2 | O2 | 113.5° | 109.6° |
C2 | C1 | H1 | 106.7° | 109.5° |
C1 | C2 | H2 | 107.5° | 109.5° |
C2 | C1 | O1 | 113.2° | 109.5° |
O2 | C2 | H2 | 109.4° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
H1 | C1 | O1 | 108.2° | 109.5° |
H61 | C6 | H62 | 109.5° | 109.4° |
H64 | CAY | HAY | 109.5° | 109.5° |
H65 | CAZ | HAZ | 109.5° | 109.5° |
H66 | CBA | HBA | 109.5° | 109.5° |
HBB | CBB | H67 | 109.5° | 109.5° |
HBC | CBC | H68 | 109.4° | 109.4° |
H69 | CBD | HBD | 109.5° | 109.5° |
HBE | CBE | H7A | 109.5° | 109.5° |
H7B | CBF | HBF | 109.5° | 109.4° |
H7G | CBG | H7C | 109.5° | 109.5° |
H7G | CBG | HBG | 109.5° | 109.5° |
H7C | CBG | HBG | 109.5° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBG | CBF | CBE | H7B | 120.4° | 120.0° |
CBG | CBF | CBE | HBF | 120.4° | 120.0° |
CBG | CBF | CBE | CBD | 58.5° | 180.0° |
CBG | CBF | CBE | HBE | 61.0° | 60.0° |
CBG | CBF | CBE | H7A | 178.1° | 60.0° |
CBG | CBF | H7B | HBF | 118.7° | 120.0° |
CBF | CBG | H7G | H7C | 120.0° | 120.0° |
CBF | CBG | H7G | HBG | 120.0° | 120.0° |
CBF | CBG | H7C | HBG | 120.0° | 120.0° |
CBF | CBE | CBD | HBE | 119.5° | 120.0° |
CBF | CBE | CBD | H7A | 119.5° | 119.9° |
CBF | CBE | CBD | CBC | 62.6° | 180.0° |
CBF | CBE | CBD | H69 | 56.9° | 60.0° |
CBF | CBE | CBD | HBD | 177.9° | 60.1° |
CBF | CBE | HBE | H7A | 121.3° | 120.0° |
CBE | CBF | H7B | HBF | 118.8° | 120.0° |
CBE | CBF | CBG | H7G | 180.0° | 180.0° |
CBE | CBF | CBG | H7C | 60.0° | 60.0° |
CBE | CBF | CBG | HBG | 60.0° | 60.0° |
CBE | CBD | CBC | H69 | 119.5° | 120.0° |
CBE | CBD | CBC | HBD | 119.5° | 120.0° |
CBE | CBD | CBC | CBB | 169.0° | 180.0° |
CBE | CBD | CBC | HBC | 49.2° | 60.0° |
CBE | CBD | CBC | H68 | 71.2° | 60.0° |
CBE | CBD | H69 | HBD | 121.5° | 120.1° |
CBD | CBE | HBE | H7A | 121.3° | 120.0° |
CBD | CBE | CBF | H7B | 178.9° | 60.0° |
CBD | CBE | CBF | HBF | 61.9° | 60.0° |
CBD | CBC | CBB | HBC | 119.8° | 120.0° |
CBD | CBC | CBB | H68 | 119.8° | 120.1° |
CBD | CBC | CBB | CBA | 170.2° | 180.0° |
CBD | CBC | CBB | HBB | 71.5° | 60.0° |
CBD | CBC | CBB | H67 | 51.9° | 60.0° |
CBD | CBC | HBC | H68 | 120.7° | 120.0° |
CBC | CBD | H69 | HBD | 121.5° | 120.0° |
CBC | CBD | CBE | HBE | 177.8° | 60.0° |
CBC | CBD | CBE | H7A | 56.9° | 60.0° |
CBC | CBB | CBA | HBB | 118.3° | 120.0° |
CBC | CBB | CBA | H67 | 118.3° | 120.0° |
CBC | CBB | CBA | CAZ | 172.1° | 180.0° |
CBC | CBB | CBA | H66 | 67.4° | 60.0° |
CBC | CBB | CBA | HBA | 51.6° | 60.0° |
CBC | CBB | HBB | H67 | 124.9° | 120.0° |
CBB | CBC | HBC | H68 | 120.7° | 120.0° |
CBB | CBC | CBD | H69 | 71.5° | 60.0° |
CBB | CBC | CBD | HBD | 49.5° | 60.0° |
CBB | CBA | CAZ | H66 | 120.6° | 120.0° |
CBB | CBA | CAZ | HBA | 120.5° | 120.0° |
CBB | CBA | CAZ | CAY | 104.8° | 180.0° |
CBB | CBA | CAZ | H65 | 134.8° | 60.0° |
CBB | CBA | CAZ | HAZ | 15.7° | 60.0° |
CBB | CBA | H66 | HBA | 118.4° | 120.0° |
CBA | CBB | HBB | H67 | 124.8° | 120.0° |
CBA | CBB | CBC | HBC | 50.4° | 60.0° |
CBA | CBB | CBC | H68 | 70.1° | 60.0° |
CBA | CAZ | CAY | H65 | 120.5° | 120.0° |
CBA | CAZ | CAY | HAZ | 120.5° | 120.0° |
CBA | CAZ | CAY | CAX | 77.2° | 180.0° |
CBA | CAZ | CAY | H64 | 43.2° | 60.0° |
CBA | CAZ | CAY | HAY | 162.3° | 60.0° |
CBA | CAZ | H65 | HAZ | 118.5° | 120.0° |
CAZ | CBA | H66 | HBA | 118.4° | 120.0° |
CAZ | CBA | CBB | HBB | 53.8° | 60.0° |
CAZ | CBA | CBB | H67 | 69.7° | 60.0° |
CAZ | CAY | CAX | H64 | 120.4° | 120.0° |
CAZ | CAY | CAX | HAY | 120.4° | 120.0° |
CAZ | CAY | CAX | O11 | 30.2° | 0.0° |
CAZ | CAY | CAX | O6 | 153.0° | 180.0° |
CAZ | CAY | H64 | HAY | 118.8° | 120.0° |
CAY | CAZ | H65 | HAZ | 118.5° | 120.0° |
CAY | CAZ | CBA | H66 | 15.8° | 60.0° |
CAY | CAZ | CBA | HBA | 134.7° | 60.0° |
CAY | CAX | O11 | O6 | 119.3° | 180.0° |
CAY | CAX | O6 | C6 | 97.6° | 180.0° |
CAX | CAY | H64 | HAY | 118.8° | 120.0° |
CAX | CAY | CAZ | H65 | 162.3° | 60.0° |
CAX | CAY | CAZ | HAZ | 43.2° | 60.0° |
O11 | CAX | O6 | C6 | 23.1° | 0.0° |
O11 | CAX | CAY | H64 | 150.5° | 120.0° |
O11 | CAX | CAY | HAY | 90.3° | 120.0° |
CAX | O6 | C6 | C5 | 101.5° | 180.0° |
CAX | O6 | C6 | H61 | 139.4° | 60.0° |
CAX | O6 | C6 | H62 | 17.6° | 60.0° |
O6 | CAX | CAY | H64 | 86.6° | 60.0° |
O6 | CAX | CAY | HAY | 32.6° | 60.0° |
O6 | C6 | C5 | H61 | 119.1° | 120.0° |
O6 | C6 | C5 | H62 | 119.1° | 120.1° |
O6 | C6 | C5 | O5 | 68.6° | 65.1° |
O6 | C6 | C5 | C4 | 164.2° | 175.0° |
O6 | C6 | C5 | H5 | 45.2° | 54.9° |
O6 | C6 | H61 | H62 | 122.7° | 120.1° |
C6 | C5 | O5 | C4 | 127.4° | 120.0° |
C6 | C5 | O5 | H5 | 113.5° | 120.1° |
C6 | C5 | C4 | H5 | 119.3° | 120.1° |
C6 | C5 | C4 | O4 | 70.1° | 62.5° |
C6 | C5 | O5 | C1 | 105.0° | 178.8° |
C6 | C5 | C4 | C3 | 169.5° | 177.5° |
C6 | C5 | C4 | H4 | 53.1° | 57.7° |
C5 | C6 | H61 | H62 | 122.7° | 119.9° |
O5 | C5 | C4 | H5 | 119.8° | 119.9° |
O5 | C5 | C4 | O4 | 169.0° | 177.5° |
O5 | C5 | C4 | C3 | 48.6° | 57.6° |
C5 | O5 | C1 | C2 | 67.1° | 61.2° |
C5 | O5 | C1 | H1 | 48.4° | 178.9° |
O5 | C5 | C4 | H4 | 67.7° | 62.3° |
O5 | C5 | C6 | H61 | 50.4° | 174.9° |
O5 | C5 | C6 | H62 | 172.3° | 55.0° |
C5 | O5 | C1 | O1 | 167.8° | 58.8° |
C5 | C4 | O4 | C3 | 113.6° | 119.7° |
C5 | C4 | O4 | H4 | 122.2° | 120.1° |
C4 | C5 | O5 | C1 | 22.4° | 61.2° |
C5 | C4 | C3 | H4 | 115.6° | 119.9° |
C5 | C4 | C3 | O3 | 163.8° | 176.9° |
C5 | C4 | C3 | C2 | 71.6° | 56.9° |
C5 | C4 | C3 | H3 | 42.5° | 62.9° |
C4 | C5 | C6 | H61 | 76.7° | 55.0° |
C4 | C5 | C6 | H62 | 45.1° | 64.9° |
C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
O4 | C4 | C3 | H4 | 124.7° | 120.2° |
O4 | C4 | C3 | O3 | 44.1° | 63.2° |
O4 | C4 | C3 | C2 | 168.8° | 176.9° |
O4 | C4 | C3 | H3 | 77.1° | 57.1° |
O4 | C4 | C5 | H5 | 49.2° | 57.6° |
O5 | C1 | C2 | C3 | 40.8° | 57.6° |
O5 | C1 | C2 | H1 | 116.9° | 120.0° |
O5 | C1 | C2 | O1 | 124.2° | 120.0° |
O5 | C1 | C2 | O2 | 80.4° | 177.6° |
O5 | C1 | H1 | O1 | 121.5° | 120.0° |
O5 | C1 | C2 | H2 | 158.5° | 62.3° |
C1 | O5 | C5 | H5 | 141.5° | 58.8° |
O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
C4 | C3 | O3 | C2 | 120.4° | 119.6° |
C4 | C3 | O3 | H3 | 120.9° | 120.3° |
C4 | C3 | C2 | H3 | 114.6° | 119.9° |
C4 | C3 | C2 | C1 | 30.8° | 56.9° |
C4 | C3 | C2 | O2 | 155.5° | 176.9° |
C4 | C3 | C2 | H2 | 86.8° | 62.9° |
C3 | C4 | C5 | H5 | 71.2° | 62.3° |
C4 | C3 | O3 | HO3 | 180.0° | 179.5° |
C3 | C4 | O4 | HO4 | 66.4° | 60.0° |
O3 | C3 | C2 | H3 | 119.5° | 120.2° |
O3 | C3 | C2 | C1 | 156.7° | 176.9° |
O3 | C3 | C2 | O2 | 78.6° | 63.1° |
O3 | C3 | C2 | H2 | 39.1° | 57.0° |
O3 | C3 | C4 | H4 | 80.6° | 57.0° |
C3 | C2 | C1 | O2 | 121.1° | 120.0° |
C3 | C2 | C1 | H2 | 117.8° | 119.9° |
C3 | C2 | O2 | H2 | 116.6° | 120.1° |
C3 | C2 | C1 | H1 | 76.1° | 177.6° |
C2 | C3 | C4 | H4 | 44.1° | 62.9° |
C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
C2 | C3 | O3 | HO3 | 59.7° | 59.9° |
C3 | C2 | C1 | O1 | 165.0° | 62.4° |
C1 | C2 | O2 | H2 | 120.1° | 120.1° |
C2 | C1 | H1 | O1 | 122.2° | 120.0° |
C1 | C2 | C3 | H3 | 83.7° | 63.0° |
C1 | C2 | O2 | HO2 | 56.7° | 59.9° |
C2 | C1 | O1 | HO1 | 57.8° | 180.0° |
O2 | C2 | C1 | H1 | 162.8° | 62.4° |
O2 | C2 | C3 | H3 | 41.0° | 57.0° |
O2 | C2 | C1 | O1 | 43.8° | 57.6° |
H1 | C1 | C2 | H2 | 41.7° | 57.7° |
H1 | C1 | O1 | HO1 | 60.2° | 60.0° |
H2 | C2 | C3 | H3 | 158.6° | 177.2° |
H2 | C2 | O2 | HO2 | 63.4° | 60.2° |
H2 | C2 | C1 | O1 | 77.3° | 177.7° |
H3 | C3 | C4 | H4 | 158.2° | 177.2° |
H3 | C3 | O3 | HO3 | 59.1° | 60.2° |
H4 | C4 | C5 | H5 | 172.5° | 177.8° |
H4 | C4 | O4 | HO4 | 57.8° | 60.1° |
H5 | C5 | C6 | H61 | 164.3° | 65.0° |
H5 | C5 | C6 | H62 | 73.8° | 175.1° |
H64 | CAY | CAZ | H65 | 77.3° | 180.0° |
H64 | CAY | CAZ | HAZ | 163.6° | 60.0° |
HAY | CAY | CAZ | H65 | 41.9° | 60.0° |
HAY | CAY | CAZ | HAZ | 77.2° | 180.0° |
H65 | CAZ | CBA | H66 | 104.7° | 180.0° |
H65 | CAZ | CBA | HBA | 14.3° | 60.0° |
HAZ | CAZ | CBA | H66 | 136.2° | 60.0° |
HAZ | CAZ | CBA | HBA | 104.8° | 180.0° |
H66 | CBA | CBB | HBB | 174.3° | 180.0° |
H66 | CBA | CBB | H67 | 50.9° | 60.0° |
HBA | CBA | CBB | HBB | 66.7° | 60.0° |
HBA | CBA | CBB | H67 | 169.8° | 180.0° |
HBB | CBB | CBC | HBC | 168.7° | 180.0° |
HBB | CBB | CBC | H68 | 48.2° | 60.0° |
H67 | CBB | CBC | HBC | 67.9° | 60.0° |
H67 | CBB | CBC | H68 | 171.7° | 179.9° |
HBC | CBC | CBD | H69 | 168.7° | 180.0° |
HBC | CBC | CBD | HBD | 70.3° | 60.0° |
H68 | CBC | CBD | H69 | 48.2° | 60.0° |
H68 | CBC | CBD | HBD | 169.3° | 180.0° |
H69 | CBD | CBE | HBE | 62.7° | NaN° |
H69 | CBD | CBE | H7A | 176.4° | 60.0° |
HBD | CBD | CBE | HBE | 58.3° | 60.0° |
HBD | CBD | CBE | H7A | 62.6° | 180.0° |
HBE | CBE | CBF | H7B | 59.4° | 180.0° |
HBE | CBE | CBF | HBF | 178.6° | 60.0° |
H7A | CBE | CBF | H7B | 61.5° | 60.0° |
H7A | CBE | CBF | HBF | 57.7° | 180.0° |
H7B | CBF | CBG | H7G | 59.6° | 60.0° |
H7B | CBF | CBG | H7C | 60.4° | 180.0° |
H7B | CBF | CBG | HBG | 179.6° | 60.0° |
HBF | CBF | CBG | H7G | 59.6° | 60.0° |
HBF | CBF | CBG | H7C | 179.6° | 60.1° |
HBF | CBF | CBG | HBG | 60.4° | 180.0° |
H7G | CBG | H7C | HBG | 120.0° | 120.0° |