AI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| O1 | C1' | sing | 1.36Å | 1.44Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1' | C2' | doub | 1.39Å | 1.41Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.43Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.40Å | 1.42Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.39Å | 1.44Å | Aromatic |
| C5' | C7' | sing | 1.48Å | 1.41Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | O1' | doub | 1.22Å | 1.29Å | |
| C7' | N1' | sing | 1.35Å | 1.26Å | |
| N1' | C1B | sing | 1.47Å | 1.49Å | |
| N1' | HN'1 | sing | 0.97Å | 1.02Å | |
| C1B | C2B | sing | 1.51Å | 1.54Å | |
| C1B | H1'1 | sing | 1.09Å | 1.11Å | |
| C1B | H1'2 | sing | 1.09Å | 1.12Å | |
| C2B | C3B | doub | 1.38Å | 1.38Å | Aromatic |
| C2B | C7B | sing | 1.38Å | 1.37Å | Aromatic |
| C3B | C4B | sing | 1.38Å | 1.46Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | doub | 1.38Å | 1.37Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.10Å | |
| C5B | C6B | sing | 1.38Å | 1.40Å | Aromatic |
| C5B | H5' | sing | 1.08Å | 1.10Å | |
| C6B | C7B | doub | 1.38Å | 1.36Å | Aromatic |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| C7B | H7' | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.1° | 109.4° |
| O1 | C1 | O5 | 111.2° | 109.4° |
| O1 | C1 | H1 | 107.6° | 109.4° |
| C1 | O1 | C1' | 116.0° | 106.9° |
| C2 | C1 | O5 | 110.7° | 109.8° |
| C2 | C1 | H1 | 108.1° | 109.4° |
| C1 | C2 | O2 | 107.2° | 109.6° |
| C1 | C2 | C3 | 102.7° | 109.0° |
| C1 | C2 | H2 | 113.8° | 109.5° |
| O5 | C1 | H1 | 108.0° | 109.4° |
| C1 | O5 | C5 | 109.4° | 107.6° |
| O1 | C1' | C2' | 118.9° | 120.0° |
| O1 | C1' | C6' | 112.5° | 120.1° |
| O2 | C2 | C3 | 105.4° | 109.7° |
| O2 | C2 | H2 | 111.5° | 109.6° |
| C2 | O2 | HO2 | 107.2° | 106.8° |
| C3 | C2 | H2 | 115.4° | 109.5° |
| C2 | C3 | O3 | 102.2° | 109.6° |
| C2 | C3 | C4 | 107.5° | 108.6° |
| C2 | C3 | H3 | 113.5° | 109.5° |
| O3 | C3 | C4 | 103.9° | 109.7° |
| O3 | C3 | H3 | 116.7° | 109.6° |
| C3 | O3 | HO3 | 102.2° | 106.8° |
| C4 | C3 | H3 | 112.0° | 109.7° |
| C3 | C4 | O4 | 112.9° | 109.6° |
| C3 | C4 | C5 | 107.8° | 109.0° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| O4 | C4 | C5 | 110.9° | 109.7° |
| O4 | C4 | H4 | 105.5° | 109.6° |
| C4 | O4 | HO4 | 112.9° | 106.8° |
| C5 | C4 | H4 | 110.9° | 109.5° |
| C4 | C5 | O5 | 106.0° | 109.7° |
| C4 | C5 | C6 | 114.0° | 109.4° |
| C4 | C5 | H5 | 107.8° | 109.4° |
| O5 | C5 | C6 | 106.1° | 109.5° |
| O5 | C5 | H5 | 115.5° | 109.4° |
| C6 | C5 | H5 | 107.7° | 109.4° |
| C5 | C6 | O6 | 108.9° | 109.4° |
| C5 | C6 | HC61 | 112.4° | 109.4° |
| C5 | C6 | HC62 | 112.5° | 109.5° |
| O6 | C6 | HC61 | 112.4° | 109.5° |
| O6 | C6 | HC62 | 112.4° | 109.5° |
| C6 | O6 | HO6 | 108.8° | 106.8° |
| HC61 | C6 | HC62 | 98.0° | 109.5° |
| C2' | C1' | C6' | 128.6° | 120.0° |
| C1' | C2' | C3' | 116.3° | 120.3° |
| C1' | C2' | H2' | 122.2° | 119.9° |
| C1' | C6' | C5' | 115.3° | 119.8° |
| C1' | C6' | H6' | 120.8° | 120.1° |
| C3' | C2' | H2' | 121.5° | 119.9° |
| C2' | C3' | C4' | 117.4° | 120.2° |
| C2' | C3' | H3' | 120.2° | 119.9° |
| C4' | C3' | H3' | 122.4° | 119.9° |
| C3' | C4' | C5' | 125.0° | 120.0° |
| C3' | C4' | H4' | 118.0° | 120.0° |
| C5' | C4' | H4' | 117.0° | 120.0° |
| C4' | C5' | C6' | 117.4° | 119.8° |
| C4' | C5' | C7' | 125.1° | 120.1° |
| C6' | C5' | C7' | 117.4° | 120.1° |
| C5' | C6' | H6' | 123.9° | 120.1° |
| C5' | C7' | O1' | 115.8° | 120.0° |
| C5' | C7' | N1' | 127.7° | 120.0° |
| O1' | C7' | N1' | 116.5° | 120.0° |
| C7' | N1' | C1B | 123.5° | 120.0° |
| C7' | N1' | HN'1 | 109.5° | 120.0° |
| C1B | N1' | HN'1 | 127.0° | 120.0° |
| N1' | C1B | C2B | 107.1° | 109.5° |
| N1' | C1B | H1'1 | 113.1° | 109.5° |
| N1' | C1B | H1'2 | 113.1° | 109.4° |
| C2B | C1B | H1'1 | 113.1° | 109.5° |
| C2B | C1B | H1'2 | 113.1° | 109.5° |
| C1B | C2B | C3B | 118.7° | 120.0° |
| C1B | C2B | C7B | 117.0° | 120.0° |
| H1'1 | C1B | H1'2 | 97.3° | 109.5° |
| C3B | C2B | C7B | 124.3° | 120.0° |
| C2B | C3B | C4B | 115.1° | 120.0° |
| C2B | C3B | H3B | 119.7° | 120.0° |
| C2B | C7B | C6B | 118.8° | 120.0° |
| C2B | C7B | H7' | 121.0° | 120.0° |
| C4B | C3B | H3B | 125.3° | 120.0° |
| C3B | C4B | C5B | 121.1° | 120.0° |
| C3B | C4B | H4B | 122.7° | 120.0° |
| C5B | C4B | H4B | 116.2° | 120.0° |
| C4B | C5B | C6B | 119.1° | 120.0° |
| C4B | C5B | H5' | 119.6° | 120.0° |
| C6B | C5B | H5' | 121.4° | 120.0° |
| C5B | C6B | C7B | 121.6° | 120.0° |
| C5B | C6B | H6B | 120.5° | 120.0° |
| C7B | C6B | H6B | 117.9° | 120.0° |
| C6B | C7B | H7' | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 124.0° | 120.1° |
| O1 | C1 | C2 | H1 | 117.9° | 119.8° |
| O1 | C1 | O5 | H1 | 117.8° | 119.9° |
| O1 | C1 | C2 | O2 | 51.9° | 61.1° |
| O1 | C1 | C2 | C3 | 58.9° | 58.9° |
| O1 | C1 | C2 | H2 | 175.7° | 178.7° |
| O1 | C1 | O5 | C5 | 54.5° | 52.4° |
| C1 | O1 | C1' | C2' | 3.3° | 5.3° |
| C1 | O1 | C1' | C6' | 176.6° | 175.0° |
| C2 | C1 | O5 | H1 | 118.2° | 120.1° |
| C2 | C1 | O1 | C1' | 166.9° | 173.0° |
| C1 | C2 | O2 | C3 | 109.0° | 119.6° |
| C1 | C2 | O2 | H2 | 125.2° | 120.2° |
| C1 | C2 | C3 | H2 | 124.4° | 119.8° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 170.5° | 173.6° |
| C1 | C2 | C3 | C4 | 61.5° | 53.7° |
| C1 | C2 | C3 | H3 | 63.0° | 66.1° |
| C2 | C1 | O5 | C5 | 69.5° | 67.6° |
| O5 | C1 | O1 | C1' | 69.3° | 66.7° |
| O5 | C1 | C2 | O2 | 176.0° | 178.8° |
| O5 | C1 | C2 | C3 | 65.2° | 61.2° |
| O5 | C1 | C2 | H2 | 60.3° | 58.6° |
| C1 | O5 | C5 | C4 | 65.8° | 67.7° |
| C1 | O5 | C5 | C6 | 172.8° | 172.3° |
| C1 | O5 | C5 | H5 | 53.6° | 52.4° |
| H1 | C1 | O1 | C1' | 48.8° | 53.2° |
| H1 | C1 | C2 | O2 | 65.9° | 58.7° |
| H1 | C1 | C2 | C3 | 176.8° | 178.7° |
| H1 | C1 | C2 | H2 | 57.8° | 61.5° |
| H1 | C1 | O5 | C5 | 172.4° | 172.3° |
| O1 | C1' | C2' | C6' | 179.8° | 179.7° |
| O1 | C1' | C2' | C3' | 180.0° | 179.9° |
| O1 | C1' | C2' | H2' | 0.0° | 0.0° |
| O1 | C1' | C6' | C5' | 179.9° | 179.7° |
| O1 | C1' | C6' | H6' | 0.2° | 0.3° |
| O2 | C2 | C3 | H2 | 123.5° | 120.2° |
| O2 | C2 | C3 | O3 | 77.4° | 66.5° |
| O2 | C2 | C3 | C4 | 173.6° | 173.7° |
| O2 | C2 | C3 | H3 | 49.2° | 53.8° |
| C3 | C2 | O2 | HO2 | 71.0° | 179.6° |
| C2 | C3 | O3 | C4 | 111.8° | 119.2° |
| C2 | C3 | O3 | H3 | 124.4° | 120.2° |
| C2 | C3 | C4 | H3 | 125.4° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 58.6° | 66.3° |
| C2 | C3 | C4 | C5 | 64.3° | 53.8° |
| C2 | C3 | C4 | H4 | 175.4° | 173.6° |
| H2 | C2 | O2 | HO2 | 54.8° | 60.2° |
| H2 | C2 | C3 | O3 | 46.1° | 53.8° |
| H2 | C2 | C3 | C4 | 62.9° | 66.1° |
| H2 | C2 | C3 | H3 | 172.6° | 174.1° |
| O3 | C3 | C4 | H3 | 126.8° | 120.5° |
| O3 | C3 | C4 | O4 | 49.2° | 53.5° |
| O3 | C3 | C4 | C5 | 172.1° | 173.6° |
| O3 | C3 | C4 | H4 | 67.5° | 66.6° |
| C4 | C3 | O3 | HO3 | 68.2° | 179.2° |
| C3 | C4 | O4 | C5 | 121.1° | 119.6° |
| C3 | C4 | O4 | H4 | 118.7° | 120.1° |
| C3 | C4 | C5 | H4 | 119.0° | 119.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C3 | C4 | C5 | O5 | 63.2° | 61.4° |
| C3 | C4 | C5 | C6 | 179.5° | 178.6° |
| C3 | C4 | C5 | H5 | 61.1° | 58.7° |
| H3 | C3 | O3 | HO3 | 55.6° | 60.3° |
| H3 | C3 | C4 | O4 | 176.0° | 174.0° |
| H3 | C3 | C4 | C5 | 61.1° | 65.9° |
| H3 | C3 | C4 | H4 | 59.2° | 53.9° |
| O4 | C4 | C5 | H4 | 116.9° | 120.3° |
| O4 | C4 | C5 | O5 | 60.9° | 58.6° |
| O4 | C4 | C5 | C6 | 55.4° | 61.5° |
| O4 | C4 | C5 | H5 | 174.8° | 178.7° |
| C5 | C4 | O4 | HO4 | 58.8° | 179.6° |
| C4 | C5 | O5 | C6 | 121.5° | 120.0° |
| C4 | C5 | O5 | H5 | 119.3° | 120.1° |
| C4 | C5 | C6 | H5 | 119.6° | 119.8° |
| C4 | C5 | C6 | O6 | 176.3° | 179.9° |
| C4 | C5 | C6 | HC61 | 58.4° | 60.1° |
| C4 | C5 | C6 | HC62 | 51.1° | 59.9° |
| H4 | C4 | O4 | HO4 | 61.3° | 60.2° |
| H4 | C4 | C5 | O5 | 177.8° | 178.9° |
| H4 | C4 | C5 | C6 | 61.5° | 58.8° |
| H4 | C4 | C5 | H5 | 57.9° | 61.0° |
| O5 | C5 | C6 | H5 | 124.2° | 119.9° |
| O5 | C5 | C6 | O6 | 60.1° | 59.9° |
| O5 | C5 | C6 | HC61 | 174.6° | 60.1° |
| O5 | C5 | C6 | HC62 | 65.1° | 179.9° |
| C5 | C6 | O6 | HC61 | 125.3° | 120.0° |
| C5 | C6 | O6 | HC62 | 125.3° | 120.0° |
| C5 | C6 | HC61 | HC62 | 118.4° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| H5 | C5 | C6 | O6 | 64.1° | 60.0° |
| H5 | C5 | C6 | HC61 | 61.2° | 180.0° |
| H5 | C5 | C6 | HC62 | 170.6° | 60.0° |
| O6 | C6 | HC61 | HC62 | 118.3° | 120.1° |
| HC61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| HC62 | C6 | O6 | HO6 | 54.7° | 60.1° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.4° | 0.0° |
| C1' | C2' | C3' | H3' | 179.5° | 180.0° |
| C2' | C1' | C6' | C5' | 0.0° | 0.6° |
| C2' | C1' | C6' | H6' | 180.0° | 180.0° |
| C6' | C1' | C2' | C3' | 0.2° | 0.2° |
| C6' | C1' | C2' | H2' | 179.9° | 179.7° |
| C1' | C6' | C5' | C4' | 0.1° | 0.6° |
| C1' | C6' | C5' | H6' | 179.9° | 179.5° |
| C1' | C6' | C5' | C7' | 179.1° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.6° | 0.1° |
| C2' | C3' | C4' | H4' | 179.4° | 179.9° |
| H2' | C2' | C3' | C4' | 179.6° | 180.0° |
| H2' | C2' | C3' | H3' | 0.4° | 0.1° |
| C3' | C4' | C5' | H4' | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 0.4° | 0.4° |
| C3' | C4' | C5' | C7' | 178.7° | 180.0° |
| H3' | C3' | C4' | C5' | 179.4° | 179.9° |
| H3' | C3' | C4' | H4' | 0.6° | 0.0° |
| C4' | C5' | C6' | C7' | 179.2° | 179.6° |
| C4' | C5' | C6' | H6' | 179.9° | 179.9° |
| C4' | C5' | C7' | O1' | 151.2° | 179.9° |
| C4' | C5' | C7' | N1' | 27.1° | 0.1° |
| H4' | C4' | C5' | C6' | 179.6° | 179.8° |
| H4' | C4' | C5' | C7' | 1.3° | 0.1° |
| C6' | C5' | C7' | O1' | 29.6° | 0.3° |
| C6' | C5' | C7' | N1' | 152.1° | 179.7° |
| C7' | C5' | C6' | H6' | 0.9° | 0.3° |
| C5' | C7' | O1' | N1' | 178.5° | 180.0° |
| C5' | C7' | N1' | C1B | 177.3° | 180.0° |
| C5' | C7' | N1' | HN'1 | 2.7° | 0.0° |
| O1' | C7' | N1' | C1B | 4.4° | 0.0° |
| O1' | C7' | N1' | HN'1 | 175.6° | 179.9° |
| C7' | N1' | C1B | HN'1 | 179.9° | 180.0° |
| C7' | N1' | C1B | C2B | 96.3° | 180.0° |
| C7' | N1' | C1B | H1'1 | 29.1° | 59.9° |
| C7' | N1' | C1B | H1'2 | 138.5° | 60.0° |
| N1' | C1B | C2B | H1'1 | 125.3° | 120.1° |
| N1' | C1B | C2B | H1'2 | 125.3° | 119.9° |
| N1' | C1B | H1'1 | H1'2 | 119.0° | 119.9° |
| N1' | C1B | C2B | C3B | 177.2° | 90.0° |
| N1' | C1B | C2B | C7B | 4.4° | 90.2° |
| HN'1 | N1' | C1B | C2B | 83.8° | 0.0° |
| HN'1 | N1' | C1B | H1'1 | 150.9° | 120.1° |
| HN'1 | N1' | C1B | H1'2 | 41.5° | 120.0° |
| C2B | C1B | H1'1 | H1'2 | 119.0° | 120.0° |
| C1B | C2B | C3B | C7B | 178.2° | 179.7° |
| C1B | C2B | C3B | C4B | 179.5° | 180.0° |
| C1B | C2B | C3B | H3B | 0.5° | 0.0° |
| C1B | C2B | C7B | C6B | 179.6° | 179.8° |
| C1B | C2B | C7B | H7' | 0.4° | 0.2° |
| H1'1 | C1B | C2B | C3B | 57.5° | 30.0° |
| H1'1 | C1B | C2B | C7B | 120.9° | 149.7° |
| H1'2 | C1B | C2B | C3B | 52.0° | 150.0° |
| H1'2 | C1B | C2B | C7B | 129.7° | 29.7° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 2.0° | 0.1° |
| C2B | C3B | C4B | H4B | 178.0° | 180.0° |
| C3B | C2B | C7B | C6B | 1.4° | 0.5° |
| C3B | C2B | C7B | H7' | 178.6° | 180.0° |
| C7B | C2B | C3B | C4B | 2.3° | 0.3° |
| C7B | C2B | C3B | H3B | 177.7° | 179.7° |
| C2B | C7B | C6B | C5B | 0.0° | 0.5° |
| C2B | C7B | C6B | H7' | 180.0° | 179.5° |
| C2B | C7B | C6B | H6B | 180.0° | 179.7° |
| C3B | C4B | C5B | H4B | 180.0° | 180.0° |
| C3B | C4B | C5B | C6B | 0.8° | 0.0° |
| C3B | C4B | C5B | H5' | 179.2° | 180.0° |
| H3B | C3B | C4B | C5B | 178.0° | 180.0° |
| H3B | C3B | C4B | H4B | 2.0° | 0.0° |
| C4B | C5B | C6B | H5' | 180.0° | 180.0° |
| C4B | C5B | C6B | C7B | 0.2° | 0.2° |
| C4B | C5B | C6B | H6B | 179.8° | 180.0° |
| H4B | C4B | C5B | C6B | 179.2° | 180.0° |
| H4B | C4B | C5B | H5' | 0.8° | 0.0° |
| C5B | C6B | C7B | H6B | 179.9° | 179.8° |
| C5B | C6B | C7B | H7' | 180.0° | 180.0° |
| H5' | C5B | C6B | C7B | 179.8° | 179.8° |
| H5' | C5B | C6B | H6B | 0.2° | 0.0° |
| H6B | C6B | C7B | H7' | 0.0° | 0.2° |
