44A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | CCN | sing | 1.46Å | 1.53Å | |
| OAL | CCC | doub | 1.21Å | 1.24Å | |
| OAN | CCK | sing | 1.43Å | 1.44Å | |
| OAN | HOAN | sing | 0.97Å | 0.95Å | |
| OAO | CCL | sing | 1.43Å | 1.42Å | |
| OAO | HOAO | sing | 0.97Å | 0.95Å | |
| OBV | CCM | sing | 1.44Å | 1.47Å | |
| OBV | CCN | sing | 1.44Å | 1.46Å | |
| CCC | CCM | sing | 1.51Å | 1.54Å | |
| CCC | O5 | sing | 1.34Å | 1.43Å | |
| CCK | CCL | sing | 1.55Å | 1.52Å | |
| CCK | CCM | sing | 1.54Å | 1.53Å | |
| CCK | HCK | sing | 1.09Å | 1.10Å | |
| CCL | CCN | sing | 1.54Å | 1.54Å | |
| CCL | HCL | sing | 1.09Å | 1.10Å | |
| CCM | HCM | sing | 1.09Å | 1.10Å | |
| CCN | HCN | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.1° | 121.2° |
| N1 | C2 | N3 | 121.2° | 122.5° |
| N1 | C2 | H2 | 119.4° | 118.8° |
| N1 | C6 | C5 | 118.8° | 118.4° |
| N1 | C6 | N6 | 121.1° | 120.8° |
| N3 | C2 | H2 | 119.4° | 118.7° |
| C2 | N3 | C4 | 120.5° | 120.6° |
| N3 | C4 | C5 | 119.6° | 119.1° |
| N3 | C4 | N9 | 133.1° | 134.9° |
| C5 | C4 | N9 | 107.3° | 106.0° |
| C4 | C5 | C6 | 118.9° | 118.2° |
| C4 | C5 | N7 | 108.3° | 107.1° |
| C4 | N9 | C8 | 107.2° | 107.5° |
| C4 | N9 | CCN | 126.0° | 126.3° |
| C6 | C5 | N7 | 132.8° | 134.7° |
| C5 | C6 | N6 | 120.1° | 120.8° |
| C5 | N7 | C8 | 106.6° | 109.5° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.1° |
| HN6 | N6 | HN6A | 109.5° | 119.9° |
| N7 | C8 | N9 | 110.5° | 110.0° |
| N7 | C8 | H8 | 124.7° | 125.0° |
| N9 | C8 | H8 | 124.7° | 125.1° |
| C8 | N9 | CCN | 126.7° | 126.3° |
| N9 | CCN | OBV | 111.6° | 110.4° |
| N9 | CCN | CCL | 112.9° | 110.4° |
| N9 | CCN | HCN | 104.3° | 110.3° |
| OAL | CCC | CCM | 119.2° | 120.0° |
| OAL | CCC | O5 | 120.4° | 120.0° |
| CCK | OAN | HOAN | 109.5° | 114.0° |
| OAN | CCK | CCL | 109.8° | 110.5° |
| OAN | CCK | CCM | 109.2° | 110.5° |
| OAN | CCK | HCK | 107.2° | 110.4° |
| CCL | OAO | HOAO | 109.5° | 114.0° |
| OAO | CCL | CCK | 109.7° | 110.5° |
| OAO | CCL | CCN | 110.4° | 110.5° |
| OAO | CCL | HCL | 106.7° | 110.5° |
| CCM | OBV | CCN | 109.1° | 105.3° |
| OBV | CCM | CCC | 111.4° | 110.4° |
| OBV | CCM | CCK | 105.6° | 104.8° |
| OBV | CCM | HCM | 110.7° | 110.4° |
| OBV | CCN | CCL | 105.1° | 104.8° |
| OBV | CCN | HCN | 112.2° | 110.4° |
| CCM | CCC | O5 | 120.4° | 120.0° |
| CCC | CCM | CCK | 109.4° | 110.4° |
| CCC | CCM | HCM | 107.0° | 110.4° |
| CCC | O5 | H11 | 109.5° | 117.0° |
| CCL | CCK | CCM | 101.4° | 104.1° |
| CCL | CCK | HCK | 114.3° | 110.5° |
| CCK | CCL | CCN | 102.3° | 104.0° |
| CCK | CCL | HCL | 114.2° | 110.5° |
| CCM | CCK | HCK | 114.9° | 110.7° |
| CCK | CCM | HCM | 112.8° | 110.4° |
| CCN | CCL | HCL | 113.6° | 110.6° |
| CCL | CCN | HCN | 110.9° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | N6 | 179.3° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | N6 | 179.9° | 180.0° |
| N1 | C6 | C5 | N7 | 179.7° | 179.9° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.1° |
| N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.9° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| H2 | C2 | N3 | C4 | 179.6° | 180.0° |
| N3 | C4 | C5 | N9 | 179.2° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.1° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| N3 | C4 | N9 | CCN | 0.5° | 0.0° |
| C4 | C5 | C6 | N7 | 179.8° | 179.9° |
| C4 | C5 | C6 | N6 | 179.8° | 179.9° |
| C4 | C5 | N7 | C8 | 0.3° | 0.1° |
| C5 | C4 | N9 | C8 | 0.9° | 0.0° |
| C5 | C4 | N9 | CCN | 179.5° | 180.0° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | N7 | 1.1° | 0.0° |
| C4 | N9 | C8 | CCN | 179.6° | 180.0° |
| C4 | N9 | C8 | H8 | 178.9° | 180.0° |
| C4 | N9 | CCN | OBV | 112.1° | 156.5° |
| C4 | N9 | CCN | CCL | 129.7° | 88.1° |
| C4 | N9 | CCN | HCN | 9.3° | 34.3° |
| C5 | C6 | N6 | HN6 | 179.9° | 179.9° |
| C5 | C6 | N6 | HN6A | 60.1° | 0.1° |
| C6 | C5 | N7 | C8 | 179.5° | 180.0° |
| N7 | C5 | C6 | N6 | 0.4° | 0.0° |
| C5 | N7 | C8 | N9 | 0.9° | 0.1° |
| C5 | N7 | C8 | H8 | 179.1° | 179.9° |
| C6 | N6 | HN6 | HN6A | 120.0° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | CCN | 179.3° | 180.0° |
| C8 | N9 | CCN | OBV | 67.4° | 23.6° |
| C8 | N9 | CCN | CCL | 50.8° | 91.8° |
| C8 | N9 | CCN | HCN | 171.3° | 145.8° |
| H8 | C8 | N9 | CCN | 0.7° | 0.0° |
| N9 | CCN | CCL | OAO | 89.1° | 98.5° |
| N9 | CCN | OBV | CCM | 133.8° | 159.4° |
| N9 | CCN | OBV | CCL | 122.8° | 118.9° |
| N9 | CCN | OBV | HCN | 116.6° | 122.2° |
| N9 | CCN | CCL | CCK | 154.3° | 142.8° |
| N9 | CCN | CCL | HCN | 116.6° | 122.3° |
| N9 | CCN | CCL | HCL | 30.7° | 24.2° |
| OAL | CCC | CCM | OBV | 25.4° | 3.6° |
| OAL | CCC | CCM | O5 | 180.0° | 179.9° |
| OAL | CCC | CCM | CCK | 90.9° | 111.8° |
| OAL | CCC | CCM | HCM | 146.6° | 125.8° |
| OAL | CCC | O5 | H11 | 0.0° | 0.1° |
| OAN | CCK | CCL | OAO | 41.9° | 0.0° |
| OAN | CCK | CCM | OBV | 81.5° | 142.6° |
| OAN | CCK | CCM | CCC | 158.5° | 98.6° |
| OAN | CCK | CCL | CCM | 115.4° | 118.7° |
| OAN | CCK | CCL | HCK | 120.4° | 122.5° |
| OAN | CCK | CCM | HCK | 120.4° | 122.7° |
| OAN | CCK | CCL | CCN | 75.3° | 118.7° |
| OAN | CCK | CCL | HCL | 161.6° | 122.6° |
| OAN | CCK | CCM | HCM | 39.5° | 23.8° |
| HOAN | OAN | CCK | CCL | 180.0° | 180.0° |
| HOAN | OAN | CCK | CCM | 69.7° | 65.3° |
| HOAN | OAN | CCK | HCK | 55.3° | 57.5° |
| OAO | CCL | CCN | OBV | 149.0° | 142.6° |
| OAO | CCL | CCK | CCN | 117.2° | 118.7° |
| OAO | CCL | CCK | HCL | 119.7° | 122.6° |
| OAO | CCL | CCK | CCM | 157.3° | 118.6° |
| OAO | CCL | CCK | HCK | 78.5° | 122.5° |
| OAO | CCL | CCN | HCL | 119.8° | 122.7° |
| OAO | CCL | CCN | HCN | 27.5° | 23.8° |
| HOAO | OAO | CCL | CCK | 180.0° | 61.5° |
| HOAO | OAO | CCL | CCN | 68.0° | 176.1° |
| HOAO | OAO | CCL | HCL | 55.8° | 61.1° |
| OBV | CCM | CCC | CCK | 116.4° | 115.4° |
| OBV | CCM | CCC | HCM | 121.2° | 122.3° |
| OBV | CCM | CCC | O5 | 154.6° | 176.5° |
| OBV | CCM | CCK | CCL | 34.3° | 24.0° |
| OBV | CCM | CCK | HCM | 121.0° | 118.8° |
| OBV | CCM | CCK | HCK | 158.1° | 94.7° |
| CCM | OBV | CCN | CCL | 11.0° | 40.5° |
| CCM | OBV | CCN | HCN | 109.6° | 78.5° |
| CCN | OBV | CCM | CCC | 104.1° | 159.4° |
| OBV | CCN | CCL | CCK | 32.3° | 24.0° |
| CCN | OBV | CCM | CCK | 14.6° | 40.5° |
| OBV | CCN | CCL | HCN | 121.5° | 118.9° |
| OBV | CCN | CCL | HCL | 91.3° | 94.7° |
| CCN | OBV | CCM | HCM | 136.9° | 78.4° |
| CCC | CCM | CCK | CCL | 85.7° | 142.8° |
| CCC | CCM | CCK | HCM | 119.0° | 122.3° |
| CCC | CCM | CCK | HCK | 38.1° | 24.1° |
| CCM | CCC | O5 | H11 | 180.0° | 180.0° |
| O5 | CCC | CCM | CCK | 89.1° | 68.1° |
| O5 | CCC | CCM | HCM | 33.4° | 54.2° |
| CCL | CCK | CCM | HCK | 123.8° | 118.7° |
| CCK | CCL | CCN | HCL | 123.6° | 118.6° |
| CCL | CCK | CCM | HCM | 155.3° | 94.8° |
| CCK | CCL | CCN | HCN | 89.1° | 94.9° |
| CCM | CCK | CCL | CCN | 40.1° | 0.0° |
| CCM | CCK | CCL | HCL | 83.1° | 118.7° |
| HCK | CCK | CCL | CCN | 164.3° | 118.8° |
| HCK | CCK | CCL | HCL | 41.1° | 0.1° |
| HCK | CCK | CCM | HCM | 80.9° | 146.4° |
| HCL | CCL | CCN | HCN | 147.3° | 146.5° |
