P28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O41 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | H71 | sing | 1.10Å | 1.12Å | |
| C7 | H72 | sing | 1.10Å | 1.11Å | |
| C8 | C9 | sing | 1.52Å | 1.60Å | |
| C8 | N8 | sing | 1.44Å | 1.51Å | |
| C8 | H8 | sing | 1.10Å | 1.12Å | |
| C9 | O9 | doub | 1.23Å | 1.23Å | |
| C9 | O10 | sing | 1.35Å | 1.24Å | |
| O10 | HO1 | sing | 0.98Å | 0.95Å | |
| N8 | C81 | sing | 1.38Å | 1.32Å | |
| N8 | HN8 | sing | 1.02Å | 1.02Å | |
| C81 | C82 | sing | 1.49Å | 1.51Å | |
| C81 | O81 | doub | 1.23Å | 1.33Å | |
| C82 | H821 | sing | 1.10Å | 1.12Å | |
| C82 | H822 | sing | 1.10Å | 1.11Å | |
| C82 | H823 | sing | 1.10Å | 1.12Å | |
| O41 | C1' | sing | 1.38Å | 1.38Å | |
| C1' | C2' | doub | 1.38Å | 1.34Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.40Å | 1.41Å | Aromatic |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C3' | N3 | sing | 1.42Å | 1.29Å | |
| C3' | C4' | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | O31 | doub | 1.25Å | 1.20Å | |
| N3 | O32 | sing | 1.25Å | 1.21Å | |
| C4' | O4' | sing | 1.37Å | 1.33Å | |
| C4' | C5' | sing | 1.40Å | 1.40Å | Aromatic |
| O4' | HO4 | sing | 0.97Å | 0.95Å | |
| C5' | N5 | sing | 1.42Å | 1.30Å | |
| C5' | C6' | doub | 1.40Å | 1.41Å | Aromatic |
| N5 | O51 | doub | 1.25Å | 1.20Å | |
| N5 | O52 | sing | 1.25Å | 1.19Å | |
| C6' | H6' | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 121.3° |
| C2 | C1 | C7 | 130.2° | 119.4° |
| C1 | C2 | C3 | 117.8° | 119.4° |
| C1 | C2 | H2 | 120.4° | 121.1° |
| C6 | C1 | C7 | 109.3° | 119.3° |
| C1 | C6 | C5 | 121.8° | 119.3° |
| C1 | C6 | H6 | 118.0° | 121.2° |
| C1 | C7 | C8 | 125.4° | 113.0° |
| C1 | C7 | H71 | 106.6° | 108.0° |
| C1 | C7 | H72 | 106.6° | 109.7° |
| C3 | C2 | H2 | 121.9° | 119.5° |
| C2 | C3 | C4 | 122.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 119.7° |
| C4 | C3 | H3 | 117.6° | 120.3° |
| C3 | C4 | C5 | 118.1° | 120.0° |
| C3 | C4 | O41 | 127.7° | 120.0° |
| C5 | C4 | O41 | 114.2° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.3° |
| C4 | O41 | C1' | 119.1° | 117.7° |
| C6 | C5 | H5 | 120.5° | 119.6° |
| C5 | C6 | H6 | 120.2° | 119.5° |
| C8 | C7 | H71 | 106.6° | 110.4° |
| C8 | C7 | H72 | 106.6° | 110.2° |
| C7 | C8 | C9 | 110.4° | 110.0° |
| C7 | C8 | N8 | 121.7° | 111.1° |
| C7 | C8 | H8 | 97.5° | 111.3° |
| H71 | C7 | H72 | 103.0° | 105.2° |
| C9 | C8 | N8 | 99.2° | 111.2° |
| C9 | C8 | H8 | 120.6° | 106.9° |
| C8 | C9 | O9 | 113.1° | 123.0° |
| C8 | C9 | O10 | 113.2° | 114.8° |
| N8 | C8 | H8 | 109.0° | 106.2° |
| C8 | N8 | C81 | 105.4° | 123.3° |
| C8 | N8 | HN8 | 132.2° | 118.4° |
| O9 | C9 | O10 | 133.6° | 122.2° |
| C9 | O10 | HO1 | 113.2° | 114.8° |
| C81 | N8 | HN8 | 122.4° | 118.3° |
| N8 | C81 | C82 | 119.4° | 114.2° |
| N8 | C81 | O81 | 121.1° | 126.3° |
| C82 | C81 | O81 | 119.4° | 119.5° |
| C81 | C82 | H821 | 119.4° | 112.4° |
| C81 | C82 | H822 | 108.6° | 112.4° |
| C81 | C82 | H823 | 108.6° | 115.3° |
| H821 | C82 | H822 | 108.7° | 105.3° |
| H821 | C82 | H823 | 108.6° | 105.2° |
| H822 | C82 | H823 | 101.5° | 105.2° |
| O41 | C1' | C2' | 116.4° | 119.2° |
| O41 | C1' | C6' | 121.3° | 119.1° |
| C2' | C1' | C6' | 122.2° | 121.7° |
| C1' | C2' | C3' | 119.1° | 119.2° |
| C1' | C2' | H2' | 118.0° | 120.3° |
| C1' | C6' | C5' | 116.7° | 119.2° |
| C1' | C6' | H6' | 121.7° | 120.4° |
| C3' | C2' | H2' | 122.9° | 120.5° |
| C2' | C3' | N3 | 116.4° | 119.2° |
| C2' | C3' | C4' | 123.4° | 120.0° |
| N3 | C3' | C4' | 120.3° | 120.8° |
| C3' | N3 | O31 | 122.6° | 118.9° |
| C3' | N3 | O32 | 118.4° | 118.9° |
| C3' | C4' | O4' | 123.1° | 120.0° |
| C3' | C4' | C5' | 114.1° | 120.0° |
| O31 | N3 | O32 | 119.0° | 122.2° |
| O4' | C4' | C5' | 122.7° | 120.0° |
| C4' | O4' | HO4 | 123.2° | 110.0° |
| C4' | C5' | N5 | 119.7° | 120.9° |
| C4' | C5' | C6' | 124.4° | 120.0° |
| N5 | C5' | C6' | 115.9° | 119.1° |
| C5' | N5 | O51 | 122.2° | 118.9° |
| C5' | N5 | O52 | 120.5° | 118.9° |
| C5' | C6' | H6' | 121.6° | 120.4° |
| O51 | N5 | O52 | 117.2° | 122.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 172.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 5.0° | 0.0° |
| C1 | C2 | C3 | H3 | 175.0° | 180.0° |
| C2 | C1 | C6 | C5 | 6.5° | 0.0° |
| C2 | C1 | C6 | H6 | 173.6° | 180.0° |
| C2 | C1 | C7 | C8 | 95.2° | 90.0° |
| C2 | C1 | C7 | H71 | 30.1° | 147.5° |
| C2 | C1 | C7 | H72 | 139.6° | 33.3° |
| C6 | C1 | C2 | C3 | 7.0° | 0.0° |
| C6 | C1 | C2 | H2 | 173.0° | 180.0° |
| C1 | C6 | C5 | C4 | 3.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 176.5° | 180.0° |
| C6 | C1 | C7 | C8 | 75.8° | 90.0° |
| C6 | C1 | C7 | H71 | 159.0° | 32.5° |
| C6 | C1 | C7 | H72 | 49.5° | 146.7° |
| C7 | C1 | C2 | C3 | 177.1° | 180.0° |
| C7 | C1 | C2 | H2 | 2.9° | 0.0° |
| C7 | C1 | C6 | C5 | 178.5° | 180.0° |
| C7 | C1 | C6 | H6 | 1.6° | 0.0° |
| C1 | C7 | C8 | H71 | 125.2° | 121.1° |
| C1 | C7 | C8 | H72 | 125.3° | 123.1° |
| C1 | C7 | H71 | H72 | 111.9° | 117.1° |
| C1 | C7 | C8 | C9 | 164.6° | 178.3° |
| C1 | C7 | C8 | N8 | 49.1° | 58.2° |
| C1 | C7 | C8 | H8 | 68.7° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | O41 | 177.6° | 179.9° |
| H2 | C2 | C3 | C4 | 175.0° | 180.0° |
| H2 | C2 | C3 | H3 | 5.0° | 0.0° |
| C3 | C4 | C5 | O41 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C3 | C4 | O41 | C1' | 79.5° | 135.0° |
| H3 | C3 | C4 | C5 | 177.9° | 180.0° |
| H3 | C3 | C4 | O41 | 2.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 176.6° | 180.0° |
| C5 | C4 | O41 | C1' | 100.7° | 45.1° |
| O41 | C4 | C5 | C6 | 178.6° | 179.9° |
| O41 | C4 | C5 | H5 | 1.5° | 0.0° |
| C4 | O41 | C1' | C2' | 46.2° | 45.0° |
| C4 | O41 | C1' | C6' | 133.6° | 135.0° |
| H5 | C5 | C6 | H6 | 3.4° | 0.0° |
| C8 | C7 | H71 | H72 | 112.0° | 118.9° |
| C7 | C8 | C9 | N8 | 129.0° | 123.5° |
| C7 | C8 | C9 | H8 | 112.4° | 121.0° |
| C7 | C8 | N8 | H8 | 112.0° | 121.2° |
| C7 | C8 | C9 | O9 | 57.2° | 61.0° |
| C7 | C8 | C9 | O10 | 126.2° | 118.6° |
| C7 | C8 | N8 | C81 | 88.8° | 121.3° |
| C7 | C8 | N8 | HN8 | 91.2° | 58.8° |
| H71 | C7 | C8 | C9 | 70.1° | 60.6° |
| H71 | C7 | C8 | N8 | 174.3° | 62.9° |
| H71 | C7 | C8 | H8 | 56.5° | 178.9° |
| H72 | C7 | C8 | C9 | 39.4° | 55.2° |
| H72 | C7 | C8 | N8 | 76.2° | 178.7° |
| H72 | C7 | C8 | H8 | 166.0° | 63.1° |
| C9 | C8 | N8 | H8 | 127.0° | 115.9° |
| C8 | C9 | O9 | O10 | 175.8° | 179.6° |
| C8 | C9 | O10 | HO1 | 180.0° | 179.6° |
| C9 | C8 | N8 | C81 | 150.2° | 115.9° |
| C9 | C8 | N8 | HN8 | 29.8° | 64.1° |
| N8 | C8 | C9 | O9 | 71.8° | 175.5° |
| N8 | C8 | C9 | O10 | 104.9° | 4.9° |
| C8 | N8 | C81 | HN8 | 180.0° | 179.9° |
| C8 | N8 | C81 | C82 | 166.8° | 179.9° |
| C8 | N8 | C81 | O81 | 15.0° | 0.1° |
| H8 | C8 | C9 | O9 | 169.6° | 60.0° |
| H8 | C8 | C9 | O10 | 13.8° | 120.4° |
| H8 | C8 | N8 | C81 | 23.2° | 0.1° |
| H8 | C8 | N8 | HN8 | 156.8° | 180.0° |
| O9 | C9 | O10 | HO1 | 4.3° | 0.0° |
| N8 | C81 | C82 | O81 | 178.3° | 180.0° |
| N8 | C81 | C82 | H821 | 180.0° | 120.7° |
| N8 | C81 | C82 | H822 | 54.8° | 120.6° |
| N8 | C81 | C82 | H823 | 54.8° | 0.1° |
| HN8 | N8 | C81 | C82 | 13.2° | 0.0° |
| HN8 | N8 | C81 | O81 | 165.1° | 180.0° |
| C81 | C82 | H821 | H822 | 125.3° | 122.8° |
| C81 | C82 | H821 | H823 | 125.2° | 126.3° |
| C81 | C82 | H822 | H823 | 114.3° | 126.3° |
| O81 | C81 | C82 | H821 | 1.7° | 59.3° |
| O81 | C81 | C82 | H822 | 123.5° | 59.4° |
| O81 | C81 | C82 | H823 | 126.9° | 180.0° |
| H821 | C82 | H822 | H823 | 114.3° | 110.9° |
| O41 | C1' | C2' | C6' | 179.8° | 179.9° |
| O41 | C1' | C2' | C3' | 179.7° | 180.0° |
| O41 | C1' | C2' | H2' | 0.3° | 0.0° |
| O41 | C1' | C6' | C5' | 179.9° | 179.9° |
| O41 | C1' | C6' | H6' | 0.1° | 0.1° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | N3 | 179.3° | 179.9° |
| C1' | C2' | C3' | C4' | 0.3° | 0.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.0° |
| C2' | C1' | C6' | H6' | 180.0° | 180.0° |
| C6' | C1' | C2' | C3' | 0.1° | 0.1° |
| C6' | C1' | C2' | H2' | 179.9° | 179.9° |
| C1' | C6' | C5' | C4' | 0.1° | 0.1° |
| C1' | C6' | C5' | N5 | 179.9° | 179.9° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C2' | C3' | N3 | C4' | 179.1° | 179.9° |
| C2' | C3' | N3 | O31 | 178.9° | 180.0° |
| C2' | C3' | N3 | O32 | 1.7° | 0.1° |
| C2' | C3' | C4' | O4' | 179.6° | 180.0° |
| C2' | C3' | C4' | C5' | 0.3° | 0.0° |
| H2' | C2' | C3' | N3 | 0.6° | 0.1° |
| H2' | C2' | C3' | C4' | 179.7° | 179.9° |
| C3' | N3 | O31 | O32 | 177.1° | 179.9° |
| N3 | C3' | C4' | O4' | 0.6° | 0.1° |
| N3 | C3' | C4' | C5' | 179.3° | 179.9° |
| C4' | C3' | N3 | O31 | 2.0° | 0.1° |
| C4' | C3' | N3 | O32 | 179.2° | 179.9° |
| C3' | C4' | O4' | C5' | 179.9° | 180.0° |
| C3' | C4' | O4' | HO4 | 180.0° | 28.9° |
| C3' | C4' | C5' | N5 | 179.8° | 179.9° |
| C3' | C4' | C5' | C6' | 0.1° | 0.1° |
| O4' | C4' | C5' | N5 | 0.4° | 0.1° |
| O4' | C4' | C5' | C6' | 179.8° | 179.9° |
| C5' | C4' | O4' | HO4 | 0.1° | 151.1° |
| C4' | C5' | N5 | C6' | 179.9° | 179.9° |
| C4' | C5' | N5 | O51 | 1.8° | 0.1° |
| C4' | C5' | N5 | O52 | 179.9° | 179.9° |
| C4' | C5' | C6' | H6' | 180.0° | 179.9° |
| C5' | N5 | O51 | O52 | 178.2° | 180.0° |
| N5 | C5' | C6' | H6' | 0.1° | 0.1° |
| C6' | C5' | N5 | O51 | 178.4° | 180.0° |
| C6' | C5' | N5 | O52 | 0.2° | 0.0° |
