AHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | sing | 1.36Å | 1.22Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6A | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.22Å | |
| C4 | C3A | sing | 1.38Å | 1.39Å | Aromatic |
| C3A | C3 | sing | 1.52Å | 1.52Å | |
| C3A | C1A | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.55Å | 1.51Å | |
| C2 | C2X | sing | 1.51Å | 1.53Å | |
| C2 | N1 | sing | 1.48Å | 1.46Å | |
| C2X | O2B | sing | 1.34Å | 1.21Å | |
| C2X | O2A | doub | 1.21Å | 1.21Å | |
| N1 | C1A | sing | 1.40Å | 1.33Å | |
| C1A | C9A | sing | 1.40Å | 1.41Å | Aromatic |
| C9A | C6A | doub | 1.38Å | 1.39Å | Aromatic |
| C9A | C9 | sing | 1.51Å | 1.54Å | |
| C6A | N6 | sing | 1.40Å | 1.37Å | |
| N6 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C7X | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7X | O7B | sing | 1.34Å | 1.24Å | |
| C7X | O7A | doub | 1.21Å | 1.24Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C9X | sing | 1.51Å | 1.52Å | |
| C9X | O9B | doub | 1.21Å | 1.22Å | |
| C9X | O9A | sing | 1.34Å | 1.23Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N6 | HN6 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O2B | HO2 | sing | 0.97Å | 0.95Å | |
| O7B | HO7 | sing | 0.97Å | 0.95Å | |
| O9A | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C5 | C4 | 120.0° | 119.9° |
| O5 | C5 | C6A | 120.0° | 119.9° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C4 | C5 | C6A | 119.9° | 120.2° |
| C5 | C4 | O4 | 116.8° | 120.0° |
| C5 | C4 | C3A | 119.5° | 119.9° |
| C5 | C6A | C9A | 122.0° | 119.6° |
| C5 | C6A | N6 | 115.3° | 117.5° |
| O4 | C4 | C3A | 123.6° | 120.0° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C4 | C3A | C3 | 128.7° | 131.6° |
| C4 | C3A | C1A | 121.4° | 120.3° |
| C3 | C3A | C1A | 109.8° | 108.0° |
| C3A | C3 | C2 | 100.4° | 102.8° |
| C3A | C3 | H3 | 112.6° | 110.7° |
| C3A | C3 | H3A | 114.5° | 110.7° |
| C3A | C1A | N1 | 108.6° | 110.9° |
| C3A | C1A | C9A | 118.2° | 119.6° |
| C3 | C2 | C2X | 109.9° | 110.8° |
| C3 | C2 | N1 | 103.9° | 102.6° |
| C2 | C3 | H3 | 112.6° | 110.8° |
| C2 | C3 | H3A | 114.5° | 110.7° |
| C3 | C2 | H2 | 114.1° | 110.8° |
| C2X | C2 | N1 | 113.1° | 110.8° |
| C2 | C2X | O2B | 119.6° | 120.0° |
| C2 | C2X | O2A | 115.3° | 119.9° |
| C2X | C2 | H2 | 105.1° | 110.7° |
| C2 | N1 | C1A | 110.4° | 107.8° |
| N1 | C2 | H2 | 111.0° | 110.9° |
| C2 | N1 | HN1 | 109.2° | 111.0° |
| O2B | C2X | O2A | 125.1° | 120.0° |
| C2X | O2B | HO2 | 109.5° | 117.0° |
| N1 | C1A | C9A | 133.2° | 129.4° |
| C1A | N1 | HN1 | 109.2° | 111.0° |
| C1A | C9A | C6A | 118.8° | 120.3° |
| C1A | C9A | C9 | 125.0° | 117.7° |
| C6A | C9A | C9 | 116.1° | 122.0° |
| C9A | C6A | N6 | 122.6° | 122.9° |
| C9A | C9 | C8 | 110.1° | 109.8° |
| C9A | C9 | C9X | 116.4° | 109.4° |
| C9A | C9 | H9 | 104.7° | 109.5° |
| C6A | N6 | C7 | 122.5° | 113.1° |
| C6A | N6 | HN6 | 105.3° | 111.0° |
| N6 | C7 | C7X | 108.9° | 109.6° |
| N6 | C7 | C8 | 109.0° | 108.7° |
| C7 | N6 | HN6 | 105.4° | 111.0° |
| N6 | C7 | H7 | 111.5° | 109.6° |
| C7X | C7 | C8 | 113.0° | 109.6° |
| C7 | C7X | O7B | 116.2° | 120.0° |
| C7 | C7X | O7A | 117.8° | 120.1° |
| C7X | C7 | H7 | 107.3° | 109.6° |
| C7 | C8 | C9 | 108.1° | 108.2° |
| C8 | C7 | H7 | 107.2° | 109.8° |
| C7 | C8 | H8 | 109.9° | 109.8° |
| C7 | C8 | H8A | 110.3° | 109.8° |
| O7B | C7X | O7A | 125.9° | 120.0° |
| C7X | O7B | HO7 | 109.5° | 117.0° |
| C8 | C9 | C9X | 111.4° | 109.9° |
| C9 | C8 | H8 | 109.9° | 109.9° |
| C9 | C8 | H8A | 110.2° | 109.3° |
| C8 | C9 | H9 | 110.5° | 108.8° |
| C9 | C9X | O9B | 118.4° | 120.0° |
| C9 | C9X | O9A | 116.3° | 119.9° |
| C9X | C9 | H9 | 103.2° | 109.4° |
| O9B | C9X | O9A | 125.0° | 120.0° |
| C9X | O9A | HO9 | 109.5° | 116.9° |
| H3 | C3 | H3A | 102.7° | 110.8° |
| H8 | C8 | H8A | 108.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | C4 | C6A | 179.8° | 179.8° |
| O5 | C5 | C4 | O4 | 0.1° | 0.1° |
| O5 | C5 | C4 | C3A | 179.6° | 180.0° |
| O5 | C5 | C6A | C9A | 179.0° | 180.0° |
| O5 | C5 | C6A | N6 | 0.4° | 0.6° |
| C5 | C4 | O4 | C3A | 179.6° | 179.9° |
| C5 | C4 | C3A | C3 | 179.8° | 179.7° |
| C5 | C4 | C3A | C1A | 0.2° | 0.0° |
| C4 | C5 | C6A | C9A | 0.8° | 0.3° |
| C4 | C5 | C6A | N6 | 179.9° | 179.6° |
| C4 | C5 | O5 | HO5 | 90.7° | 90.0° |
| C5 | C4 | O4 | HO4 | 22.9° | 89.9° |
| C6A | C5 | C4 | O4 | 179.9° | 179.6° |
| C6A | C5 | C4 | C3A | 0.2° | 0.3° |
| C5 | C6A | C9A | C1A | 1.2° | 0.0° |
| C5 | C6A | C9A | N6 | 179.3° | 179.3° |
| C5 | C6A | C9A | C9 | 178.4° | 179.4° |
| C5 | C6A | N6 | C7 | 179.5° | 159.9° |
| C6A | C5 | O5 | HO5 | 89.1° | 90.3° |
| C5 | C6A | N6 | HN6 | 59.5° | 34.4° |
| O4 | C4 | C3A | C3 | 0.2° | 0.2° |
| O4 | C4 | C3A | C1A | 179.8° | 179.9° |
| C4 | C3A | C3 | C1A | 180.0° | 179.8° |
| C4 | C3A | C3 | C2 | 165.0° | 163.7° |
| C4 | C3A | C1A | N1 | 179.4° | 179.6° |
| C4 | C3A | C1A | C9A | 0.7° | 0.3° |
| C3A | C4 | O4 | HO4 | 156.8° | 90.0° |
| C4 | C3A | C3 | H3 | 45.0° | 77.9° |
| C4 | C3A | C3 | H3A | 71.9° | 45.4° |
| C3A | C3 | C2 | H3 | 120.0° | 118.4° |
| C3A | C3 | C2 | H3A | 123.1° | 118.3° |
| C3A | C3 | C2 | C2X | 144.9° | 92.8° |
| C3A | C3 | C2 | N1 | 23.6° | 25.6° |
| C3 | C3A | C1A | N1 | 0.6° | 0.7° |
| C3 | C3A | C1A | C9A | 179.3° | 179.5° |
| C3A | C3 | H3 | H3A | 123.7° | 123.3° |
| C3A | C3 | C2 | H2 | 97.4° | 144.0° |
| C1A | C3A | C3 | C2 | 15.0° | 16.1° |
| C3A | C1A | N1 | C2 | 17.3° | 18.3° |
| C3A | C1A | N1 | C9A | 179.9° | 179.8° |
| C3A | C1A | C9A | C6A | 1.2° | 0.3° |
| C3A | C1A | C9A | C9 | 178.1° | 179.1° |
| C1A | C3A | C3 | H3 | 135.0° | 102.3° |
| C1A | C3A | C3 | H3A | 108.1° | 134.4° |
| C3A | C1A | N1 | HN1 | 137.3° | 103.5° |
| C3 | C2 | C2X | N1 | 115.7° | 113.3° |
| C3 | C2 | C2X | H2 | 123.2° | 123.3° |
| C3 | C2 | N1 | H2 | 123.1° | 118.3° |
| C3 | C2 | C2X | O2B | 140.3° | 80.0° |
| C3 | C2 | C2X | O2A | 41.2° | 100.0° |
| C3 | C2 | N1 | C1A | 26.7° | 27.2° |
| C2 | C3 | H3 | H3A | 123.7° | 123.3° |
| C3 | C2 | N1 | HN1 | 146.7° | 94.6° |
| C2X | C2 | N1 | H2 | 117.8° | 123.3° |
| C2 | C2X | O2B | O2A | 178.3° | 180.0° |
| C2X | C2 | N1 | C1A | 145.9° | 91.1° |
| C2X | C2 | C3 | H3 | 95.1° | 148.9° |
| C2X | C2 | C3 | H3A | 21.8° | 25.5° |
| C2X | C2 | N1 | HN1 | 94.1° | 147.1° |
| C2 | C2X | O2B | HO2 | 178.2° | 180.0° |
| N1 | C2 | C2X | O2B | 24.7° | 166.8° |
| N1 | C2 | C2X | O2A | 156.9° | 13.2° |
| C2 | N1 | C1A | HN1 | 120.0° | 121.8° |
| C2 | N1 | C1A | C9A | 162.6° | 161.9° |
| N1 | C2 | C3 | H3 | 143.6° | 92.8° |
| N1 | C2 | C3 | H3A | 99.5° | 143.9° |
| O2B | C2X | C2 | H2 | 96.5° | 43.3° |
| O2A | C2X | C2 | H2 | 81.9° | 136.7° |
| O2A | C2X | O2B | HO2 | 0.0° | 0.0° |
| N1 | C1A | C9A | C6A | 178.9° | 179.5° |
| N1 | C1A | C9A | C9 | 2.0° | 1.1° |
| C1A | N1 | C2 | H2 | 96.3° | 145.6° |
| C1A | C9A | C6A | C9 | 177.2° | 179.4° |
| C1A | C9A | C6A | N6 | 179.4° | 179.3° |
| C1A | C9A | C9 | C8 | 150.6° | 164.9° |
| C1A | C9A | C9 | C9X | 22.6° | 44.3° |
| C9A | C1A | N1 | HN1 | 42.6° | 76.3° |
| C1A | C9A | C9 | H9 | 90.7° | 75.7° |
| C9A | C6A | N6 | C7 | 1.1° | 20.8° |
| C6A | C9A | C9 | C8 | 32.4° | 15.7° |
| C6A | C9A | C9 | C9X | 160.5° | 136.4° |
| C9A | C6A | N6 | HN6 | 121.1° | 146.3° |
| C6A | C9A | C9 | H9 | 86.3° | 103.7° |
| C9 | C9A | C6A | N6 | 2.2° | 1.3° |
| C9A | C9 | C8 | C7 | 60.3° | 47.0° |
| C9A | C9 | C8 | C9X | 130.7° | 120.4° |
| C9A | C9 | C8 | H9 | 115.2° | 119.8° |
| C9A | C9 | C9X | H9 | 114.1° | 119.9° |
| C9A | C9 | C9X | O9B | 122.2° | 58.4° |
| C9A | C9 | C9X | O9A | 64.4° | 121.6° |
| C9A | C9 | C8 | H8 | 179.7° | 166.8° |
| C9A | C9 | C8 | H8A | 60.2° | 72.6° |
| C6A | N6 | C7 | HN6 | 120.0° | 125.5° |
| C6A | N6 | C7 | C7X | 153.5° | 173.1° |
| C6A | N6 | C7 | C8 | 29.8° | 53.4° |
| C6A | N6 | C7 | H7 | 88.3° | 66.6° |
| N6 | C7 | C7X | C8 | 121.3° | 119.2° |
| N6 | C7 | C7X | H7 | 120.8° | 120.3° |
| N6 | C7 | C8 | H7 | 120.8° | 119.9° |
| N6 | C7 | C7X | O7B | 16.7° | 160.0° |
| N6 | C7 | C7X | O7A | 166.5° | 20.0° |
| N6 | C7 | C8 | C9 | 58.3° | 67.8° |
| N6 | C7 | C8 | H8 | 178.3° | 172.2° |
| N6 | C7 | C8 | H8A | 62.2° | 51.4° |
| C7X | C7 | C8 | H7 | 118.0° | 120.4° |
| C7 | C7X | O7B | O7A | 176.6° | 180.0° |
| C7X | C7 | C8 | C9 | 179.5° | 172.4° |
| C7X | C7 | N6 | HN6 | 86.5° | 61.3° |
| C7X | C7 | C8 | H8 | 60.5° | 52.5° |
| C7X | C7 | C8 | H8A | 58.9° | 68.3° |
| C7 | C7X | O7B | HO7 | 176.6° | 180.0° |
| C8 | C7 | C7X | O7B | 138.0° | 80.8° |
| C8 | C7 | C7X | O7A | 45.2° | 99.2° |
| C7 | C8 | C9 | H8 | 120.0° | 119.9° |
| C7 | C8 | C9 | H8A | 120.6° | 119.5° |
| C7 | C8 | C9 | C9X | 169.0° | 167.3° |
| C8 | C7 | N6 | HN6 | 149.8° | 178.9° |
| C7 | C8 | H8 | H8A | 120.6° | 120.7° |
| C7 | C8 | C9 | H9 | 54.8° | 72.8° |
| O7B | C7X | C7 | H7 | 104.1° | 39.7° |
| O7A | C7X | C7 | H7 | 72.7° | 140.3° |
| O7A | C7X | O7B | HO7 | 0.0° | 0.0° |
| C8 | C9 | C9X | H9 | 118.6° | 119.5° |
| C8 | C9 | C9X | O9B | 5.2° | 62.2° |
| C8 | C9 | C9X | O9A | 168.2° | 117.8° |
| C9 | C8 | C7 | H7 | 62.5° | 52.0° |
| C9 | C8 | H8 | H8A | 120.6° | 120.3° |
| C9 | C9X | O9B | O9A | 172.7° | 179.9° |
| C9X | C9 | C8 | H8 | 49.0° | 72.8° |
| C9X | C9 | C8 | H8A | 70.5° | 47.8° |
| C9 | C9X | O9A | HO9 | 172.9° | 180.0° |
| O9B | C9X | C9 | H9 | 123.8° | 178.3° |
| O9B | C9X | O9A | HO9 | 0.0° | 0.1° |
| O9A | C9X | C9 | H9 | 49.6° | 1.6° |
| H3 | C3 | C2 | H2 | 22.6° | 25.7° |
| H3A | C3 | C2 | H2 | 139.5° | 97.7° |
| H2 | C2 | N1 | HN1 | 23.7° | 23.8° |
| HN6 | N6 | C7 | H7 | 31.7° | 59.0° |
| H7 | C7 | C8 | H8 | 57.5° | 67.9° |
| H7 | C7 | C8 | H8A | 177.0° | 171.3° |
| H8 | C8 | C9 | H9 | 65.1° | 47.0° |
| H8A | C8 | C9 | H9 | 175.4° | 167.6° |
