IDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1B | C2B | sing | 1.51Å | 1.51Å | |
| C1B | N1B | sing | 1.35Å | 1.35Å | Aromatic |
| C1B | N2B | doub | 1.30Å | 1.33Å | Aromatic |
| C2B | C3B | sing | 1.53Å | 1.53Å | |
| C2B | O2B | sing | 1.43Å | 1.43Å | |
| C2B | HC2B | sing | 1.09Å | 1.12Å | |
| C3B | C4B | sing | 1.53Å | 1.54Å | |
| C3B | O3B | sing | 1.43Å | 1.39Å | |
| C3B | HC3B | sing | 1.09Å | 1.12Å | |
| C4B | C5B | sing | 1.53Å | 1.52Å | |
| C4B | O1 | sing | 1.43Å | 1.45Å | |
| C4B | HC4B | sing | 1.09Å | 1.12Å | |
| C5B | C6B | sing | 1.53Å | 1.55Å | |
| C5B | N1B | sing | 1.46Å | 1.48Å | |
| C5B | HC5B | sing | 1.09Å | 1.12Å | |
| C6B | O6B | sing | 1.43Å | 1.45Å | |
| C6B | HCB1 | sing | 1.09Å | 1.11Å | |
| C6B | HCB2 | sing | 1.09Å | 1.11Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å | |
| O3B | HO3B | sing | 0.97Å | 0.95Å | |
| N1B | C8B | sing | 1.36Å | 1.38Å | Aromatic |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| N2B | C7B | sing | 1.34Å | 1.39Å | Aromatic |
| C7B | C8B | doub | 1.35Å | 1.36Å | Aromatic |
| C7B | HC7B | sing | 1.08Å | 1.10Å | |
| C8B | HC8B | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 109.2° | 109.8° |
| C2 | C1 | O1 | 107.8° | 109.4° |
| C2 | C1 | H1 | 109.9° | 109.4° |
| C1 | C2 | C3 | 109.4° | 109.0° |
| C1 | C2 | O2 | 107.1° | 109.5° |
| C1 | C2 | H2 | 111.7° | 109.5° |
| O5 | C1 | O1 | 106.4° | 109.4° |
| O5 | C1 | H1 | 111.1° | 109.5° |
| C1 | O5 | C5 | 110.9° | 107.6° |
| O1 | C1 | H1 | 112.4° | 109.4° |
| C1 | O1 | C4B | 113.7° | 106.8° |
| C3 | C2 | O2 | 111.3° | 109.7° |
| C3 | C2 | H2 | 107.6° | 109.6° |
| C2 | C3 | C4 | 109.6° | 108.7° |
| C2 | C3 | O3 | 110.4° | 109.6° |
| C2 | C3 | H3 | 108.5° | 109.6° |
| O2 | C2 | H2 | 109.8° | 109.6° |
| C2 | O2 | HO2 | 107.1° | 106.8° |
| C4 | C3 | O3 | 108.7° | 109.7° |
| C4 | C3 | H3 | 110.2° | 109.7° |
| C3 | C4 | C5 | 107.9° | 109.0° |
| C3 | C4 | O4 | 109.7° | 109.6° |
| C3 | C4 | H4 | 110.4° | 109.6° |
| O3 | C3 | H3 | 109.4° | 109.5° |
| C3 | O3 | HO3 | 110.4° | 106.8° |
| C5 | C4 | O4 | 109.5° | 109.5° |
| C5 | C4 | H4 | 110.6° | 109.6° |
| C4 | C5 | C6 | 115.2° | 109.4° |
| C4 | C5 | O5 | 108.0° | 109.8° |
| C4 | C5 | H5 | 105.4° | 109.4° |
| O4 | C4 | H4 | 108.8° | 109.5° |
| C4 | O4 | HO4 | 109.7° | 106.8° |
| C6 | C5 | O5 | 105.2° | 109.4° |
| C6 | C5 | H5 | 108.1° | 109.4° |
| C5 | C6 | O6 | 110.3° | 109.4° |
| C5 | C6 | H61 | 111.9° | 109.5° |
| C5 | C6 | H62 | 111.9° | 109.5° |
| O5 | C5 | H5 | 115.3° | 109.4° |
| O6 | C6 | H61 | 111.9° | 109.5° |
| O6 | C6 | H62 | 111.8° | 109.5° |
| C6 | O6 | HO6 | 110.4° | 106.8° |
| H61 | C6 | H62 | 98.5° | 109.5° |
| C2B | C1B | N1B | 124.7° | 124.0° |
| C2B | C1B | N2B | 126.5° | 127.4° |
| C1B | C2B | C3B | 111.3° | 108.2° |
| C1B | C2B | O2B | 111.9° | 109.7° |
| C1B | C2B | HC2B | 107.6° | 109.7° |
| N1B | C1B | N2B | 108.7° | 108.6° |
| C1B | N1B | C5B | 123.0° | 124.8° |
| C1B | N1B | C8B | 107.6° | 107.4° |
| C1B | N2B | C7B | 109.0° | 109.2° |
| C3B | C2B | O2B | 112.4° | 109.7° |
| C3B | C2B | HC2B | 107.0° | 109.7° |
| C2B | C3B | C4B | 108.6° | 109.2° |
| C2B | C3B | O3B | 107.0° | 109.5° |
| C2B | C3B | HC3B | 112.9° | 109.5° |
| O2B | C2B | HC2B | 106.4° | 109.7° |
| C2B | O2B | HO2B | 111.9° | 106.8° |
| C4B | C3B | O3B | 112.8° | 109.5° |
| C4B | C3B | HC3B | 107.1° | 109.5° |
| C3B | C4B | C5B | 110.0° | 109.5° |
| C3B | C4B | O1 | 107.5° | 109.5° |
| C3B | C4B | HC4B | 110.2° | 109.5° |
| O3B | C3B | HC3B | 108.6° | 109.5° |
| C3B | O3B | HO3B | 107.0° | 106.8° |
| C5B | C4B | O1 | 108.9° | 109.5° |
| C5B | C4B | HC4B | 108.8° | 109.4° |
| C4B | C5B | C6B | 114.8° | 109.7° |
| C4B | C5B | N1B | 105.5° | 108.8° |
| C4B | C5B | HC5B | 108.4° | 109.6° |
| O1 | C4B | HC4B | 111.3° | 109.5° |
| C6B | C5B | N1B | 108.9° | 109.6° |
| C6B | C5B | HC5B | 105.1° | 109.6° |
| C5B | C6B | O6B | 110.0° | 109.4° |
| C5B | C6B | HCB1 | 112.0° | 109.5° |
| C5B | C6B | HCB2 | 112.0° | 109.5° |
| N1B | C5B | HC5B | 114.4° | 109.6° |
| C5B | N1B | C8B | 129.3° | 127.7° |
| O6B | C6B | HCB1 | 112.0° | 109.4° |
| O6B | C6B | HCB2 | 112.0° | 109.5° |
| C6B | O6B | HO6B | 110.1° | 106.9° |
| HCB1 | C6B | HCB2 | 98.4° | 109.5° |
| N1B | C8B | C7B | 108.2° | 106.7° |
| N1B | C8B | HC8B | 126.6° | 126.7° |
| N2B | C7B | C8B | 106.4° | 108.1° |
| N2B | C7B | HC7B | 127.7° | 126.0° |
| C8B | C7B | HC7B | 125.9° | 126.0° |
| C7B | C8B | HC8B | 125.2° | 126.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | O1 | 116.0° | 120.0° |
| C2 | C1 | O5 | H1 | 121.3° | 120.1° |
| C2 | C1 | O1 | H1 | 121.2° | 119.8° |
| C1 | C2 | C3 | O2 | 118.2° | 119.9° |
| C1 | C2 | C3 | H2 | 121.5° | 119.8° |
| C1 | C2 | O2 | H2 | 121.4° | 120.1° |
| C1 | C2 | C3 | C4 | 56.9° | 53.8° |
| C1 | C2 | C3 | O3 | 176.6° | 173.6° |
| C1 | C2 | C3 | H3 | 63.5° | 66.1° |
| C2 | C1 | O5 | C5 | 65.3° | 67.6° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C2 | C1 | O1 | C4B | 167.1° | 169.2° |
| O5 | C1 | O1 | H1 | 121.9° | 120.0° |
| O5 | C1 | C2 | C3 | 59.9° | 61.2° |
| O5 | C1 | C2 | O2 | 179.4° | 178.8° |
| O5 | C1 | C2 | H2 | 59.1° | 58.6° |
| C1 | O5 | C5 | C4 | 65.4° | 67.6° |
| C1 | O5 | C5 | C6 | 171.2° | 172.3° |
| C1 | O5 | C5 | H5 | 52.2° | 52.4° |
| O5 | C1 | O1 | C4B | 75.9° | 70.5° |
| O1 | C1 | C2 | C3 | 175.0° | 178.7° |
| O1 | C1 | C2 | O2 | 64.3° | 58.7° |
| O1 | C1 | C2 | H2 | 56.0° | 61.5° |
| O1 | C1 | O5 | C5 | 178.7° | 172.4° |
| C1 | O1 | C4B | C3B | 138.8° | 124.4° |
| C1 | O1 | C4B | C5B | 101.9° | 115.6° |
| C1 | O1 | C4B | HC4B | 18.1° | 4.4° |
| H1 | C1 | C2 | C3 | 62.2° | 58.9° |
| H1 | C1 | C2 | O2 | 58.5° | 61.1° |
| H1 | C1 | C2 | H2 | 178.8° | 178.8° |
| H1 | C1 | O5 | C5 | 56.1° | 52.5° |
| H1 | C1 | O1 | C4B | 45.9° | 49.5° |
| C3 | C2 | O2 | H2 | 119.0° | 120.3° |
| C2 | C3 | C4 | O3 | 120.8° | 119.8° |
| C2 | C3 | C4 | H3 | 119.3° | 119.8° |
| C2 | C3 | O3 | H3 | 119.3° | 120.3° |
| C2 | C3 | C4 | C5 | 56.8° | 53.8° |
| C2 | C3 | C4 | O4 | 176.1° | 173.7° |
| C2 | C3 | C4 | H4 | 64.1° | 66.1° |
| C3 | C2 | O2 | HO2 | 60.5° | 179.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 175.1° | 173.7° |
| O2 | C2 | C3 | O3 | 65.2° | 66.5° |
| O2 | C2 | C3 | H3 | 54.7° | 53.8° |
| H2 | C2 | C3 | C4 | 64.6° | 66.0° |
| H2 | C2 | C3 | O3 | 55.1° | 53.8° |
| H2 | C2 | C3 | H3 | 175.0° | 174.1° |
| H2 | C2 | O2 | HO2 | 58.5° | 60.1° |
| C4 | C3 | O3 | H3 | 120.4° | 120.4° |
| C3 | C4 | C5 | O4 | 119.3° | 119.9° |
| C3 | C4 | C5 | H4 | 120.8° | 119.9° |
| C3 | C4 | O4 | H4 | 120.9° | 120.3° |
| C3 | C4 | C5 | C6 | 177.2° | 178.6° |
| C3 | C4 | C5 | O5 | 60.0° | 61.3° |
| C3 | C4 | C5 | H5 | 63.8° | 58.7° |
| C4 | C3 | O3 | HO3 | 59.7° | 179.2° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O3 | C3 | C4 | C5 | 177.6° | 173.7° |
| O3 | C3 | C4 | O4 | 63.2° | 66.5° |
| O3 | C3 | C4 | H4 | 56.7° | 53.7° |
| H3 | C3 | C4 | C5 | 62.5° | 66.0° |
| H3 | C3 | C4 | O4 | 56.8° | 53.9° |
| H3 | C3 | C4 | H4 | 176.6° | 174.1° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.4° |
| C5 | C4 | O4 | H4 | 121.0° | 120.2° |
| C4 | C5 | C6 | O5 | 118.7° | 120.3° |
| C4 | C5 | C6 | H5 | 117.5° | 119.9° |
| C4 | C5 | O5 | H5 | 117.5° | 120.1° |
| C4 | C5 | C6 | O6 | 61.2° | 179.9° |
| C4 | C5 | C6 | H61 | 173.6° | 60.2° |
| C4 | C5 | C6 | H62 | 64.1° | 59.9° |
| C5 | C4 | O4 | HO4 | 61.8° | 179.5° |
| O4 | C4 | C5 | C6 | 63.5° | 58.7° |
| O4 | C4 | C5 | O5 | 179.3° | 178.8° |
| O4 | C4 | C5 | H5 | 55.6° | 61.2° |
| H4 | C4 | C5 | C6 | 56.4° | 61.5° |
| H4 | C4 | C5 | O5 | 60.8° | 58.6° |
| H4 | C4 | C5 | H5 | 175.4° | 178.6° |
| H4 | C4 | O4 | HO4 | 59.1° | 60.3° |
| C6 | C5 | O5 | H5 | 119.0° | 119.9° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 57.6° | 59.8° |
| O5 | C5 | C6 | H61 | 67.6° | 60.1° |
| O5 | C5 | C6 | H62 | 177.2° | 179.8° |
| H5 | C5 | C6 | O6 | 178.7° | 60.0° |
| H5 | C5 | C6 | H61 | 56.1° | 179.9° |
| H5 | C5 | C6 | H62 | 53.5° | 60.0° |
| O6 | C6 | H61 | H62 | 117.7° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
| C2B | C1B | N1B | N2B | 176.6° | 180.0° |
| C1B | C2B | C3B | O2B | 126.4° | 119.7° |
| C1B | C2B | C3B | HC2B | 117.2° | 119.7° |
| C1B | C2B | O2B | HC2B | 117.2° | 120.6° |
| C1B | C2B | C3B | C4B | 35.0° | 48.9° |
| C1B | C2B | C3B | O3B | 157.1° | 168.8° |
| C1B | C2B | C3B | HC3B | 83.5° | 71.1° |
| C2B | C1B | N1B | C5B | 0.1° | 0.1° |
| C1B | C2B | O2B | HO2B | 180.0° | 61.2° |
| C2B | C1B | N1B | C8B | 176.9° | 179.9° |
| C2B | C1B | N2B | C7B | 177.7° | 180.0° |
| N1B | C1B | C2B | C3B | 3.3° | 16.0° |
| N1B | C1B | C2B | O2B | 129.9° | 135.6° |
| N1B | C1B | C2B | HC2B | 113.6° | 103.7° |
| C1B | N1B | C5B | C4B | 28.9° | 17.1° |
| C1B | N1B | C5B | C6B | 152.6° | 137.0° |
| C1B | N1B | C5B | C8B | 176.2° | 180.0° |
| C1B | N1B | C5B | HC5B | 90.2° | 102.7° |
| N1B | C1B | N2B | C7B | 1.1° | 0.1° |
| C1B | N1B | C8B | C7B | 0.7° | 0.1° |
| C1B | N1B | C8B | HC8B | 179.2° | 180.0° |
| N2B | C1B | C2B | C3B | 179.3° | 164.0° |
| N2B | C1B | C2B | O2B | 54.0° | 44.4° |
| N2B | C1B | C2B | HC2B | 62.4° | 76.3° |
| N2B | C1B | N1B | C5B | 176.7° | 179.9° |
| N2B | C1B | N1B | C8B | 0.2° | 0.1° |
| C1B | N2B | C7B | C8B | 1.5° | 0.0° |
| C1B | N2B | C7B | HC7B | 178.5° | 179.9° |
| C3B | C2B | O2B | HC2B | 116.7° | 120.6° |
| C2B | C3B | C4B | O3B | 118.5° | 119.9° |
| C2B | C3B | C4B | HC3B | 122.1° | 119.9° |
| C2B | C3B | O3B | HC3B | 122.1° | 120.1° |
| C2B | C3B | C4B | C5B | 67.7° | 69.5° |
| C2B | C3B | C4B | O1 | 173.8° | 170.5° |
| C2B | C3B | C4B | HC4B | 52.3° | 50.5° |
| C3B | C2B | O2B | HO2B | 53.9° | 180.0° |
| C2B | C3B | O3B | HO3B | 179.9° | 60.2° |
| O2B | C2B | C3B | C4B | 161.4° | 168.5° |
| O2B | C2B | C3B | O3B | 76.5° | 71.6° |
| O2B | C2B | C3B | HC3B | 42.8° | 48.6° |
| HC2B | C2B | C3B | C4B | 82.2° | 70.8° |
| HC2B | C2B | C3B | O3B | 39.8° | 49.1° |
| HC2B | C2B | C3B | HC3B | 159.2° | 169.2° |
| HC2B | C2B | O2B | HO2B | 62.8° | 59.4° |
| C4B | C3B | O3B | HC3B | 118.5° | 120.1° |
| C3B | C4B | C5B | O1 | 117.6° | 120.0° |
| C3B | C4B | C5B | HC4B | 120.8° | 120.0° |
| C3B | C4B | O1 | HC4B | 120.8° | 120.0° |
| C3B | C4B | C5B | C6B | 178.2° | 170.3° |
| C3B | C4B | C5B | N1B | 62.0° | 50.4° |
| C3B | C4B | C5B | HC5B | 61.0° | 69.4° |
| C4B | C3B | O3B | HO3B | 60.7° | 180.0° |
| O3B | C3B | C4B | C5B | 173.9° | 170.6° |
| O3B | C3B | C4B | O1 | 55.4° | 50.5° |
| O3B | C3B | C4B | HC4B | 66.1° | 69.5° |
| HC3B | C3B | C4B | C5B | 54.5° | 50.4° |
| HC3B | C3B | C4B | O1 | 64.1° | 69.6° |
| HC3B | C3B | C4B | HC4B | 174.5° | 170.4° |
| HC3B | C3B | O3B | HO3B | 57.9° | 59.9° |
| C5B | C4B | O1 | HC4B | 120.0° | 120.0° |
| C4B | C5B | C6B | N1B | 117.9° | 119.4° |
| C4B | C5B | C6B | HC5B | 119.1° | 120.3° |
| C4B | C5B | N1B | HC5B | 119.1° | 119.8° |
| C4B | C5B | C6B | O6B | 56.4° | 179.4° |
| C4B | C5B | C6B | HCB1 | 178.4° | 60.7° |
| C4B | C5B | C6B | HCB2 | 68.9° | 59.4° |
| C4B | C5B | N1B | C8B | 147.3° | 162.8° |
| O1 | C4B | C5B | C6B | 60.6° | 69.7° |
| O1 | C4B | C5B | N1B | 179.6° | 170.4° |
| O1 | C4B | C5B | HC5B | 56.6° | 50.6° |
| HC4B | C4B | C5B | C6B | 61.0° | 50.3° |
| HC4B | C4B | C5B | N1B | 58.8° | 69.6° |
| HC4B | C4B | C5B | HC5B | 178.2° | 170.6° |
| C6B | C5B | N1B | HC5B | 117.3° | 120.3° |
| C5B | C6B | O6B | HCB1 | 125.2° | 120.0° |
| C5B | C6B | O6B | HCB2 | 125.2° | 120.0° |
| C5B | C6B | HCB1 | HCB2 | 117.9° | 120.0° |
| C6B | C5B | N1B | C8B | 23.7° | 42.9° |
| C5B | C6B | O6B | HO6B | 180.0° | 180.0° |
| N1B | C5B | C6B | O6B | 61.6° | 60.0° |
| N1B | C5B | C6B | HCB1 | 63.7° | 180.0° |
| N1B | C5B | C6B | HCB2 | 173.2° | 60.0° |
| C5B | N1B | C8B | C7B | 177.4° | 179.9° |
| C5B | N1B | C8B | HC8B | 2.6° | 0.0° |
| HC5B | C5B | C6B | O6B | 175.4° | 60.3° |
| HC5B | C5B | C6B | HCB1 | 59.3° | 59.7° |
| HC5B | C5B | C6B | HCB2 | 50.1° | 179.8° |
| HC5B | C5B | N1B | C8B | 93.6° | 77.3° |
| O6B | C6B | HCB1 | HCB2 | 117.9° | 120.0° |
| HCB1 | C6B | O6B | HO6B | 54.8° | 60.0° |
| HCB2 | C6B | O6B | HO6B | 54.7° | 60.0° |
| N1B | C8B | C7B | N2B | 1.4° | 0.1° |
| N1B | C8B | C7B | HC8B | 180.0° | 179.9° |
| N1B | C8B | C7B | HC7B | 178.6° | 180.0° |
| N2B | C7B | C8B | HC7B | 180.0° | 179.9° |
| N2B | C7B | C8B | HC8B | 178.6° | 180.0° |
| HC7B | C7B | C8B | HC8B | 1.4° | 0.1° |
