A4D
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 | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | CAR | sing | 1.46Å | 1.48Å | |
| OAB | CAO | sing | 1.43Å | 1.45Å | |
| OAC | CAP | sing | 1.43Å | 1.43Å | |
| SAD | CAG | sing | 1.81Å | 1.83Å | |
| CAG | CAQ | sing | 1.53Å | 1.58Å | |
| OAK | CAQ | sing | 1.44Å | 1.47Å | |
| OAK | CAR | sing | 1.44Å | 1.42Å | |
| CAO | CAP | sing | 1.54Å | 1.53Å | |
| CAO | CAQ | sing | 1.55Å | 1.55Å | |
| CAP | CAR | sing | 1.54Å | 1.54Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| SAD | HSAD | sing | 1.34Å | 1.30Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.6° | 121.1° |
| N1 | C2 | N3 | 121.4° | 122.5° |
| N1 | C2 | H2 | 119.3° | 118.7° |
| N1 | C6 | C5 | 119.0° | 118.5° |
| N1 | C6 | N6 | 119.9° | 120.7° |
| C2 | N3 | C4 | 119.8° | 120.6° |
| N3 | C2 | H2 | 119.3° | 118.8° |
| N3 | C4 | C5 | 120.4° | 119.1° |
| N3 | C4 | N9 | 133.2° | 134.9° |
| C5 | C4 | N9 | 106.4° | 106.0° |
| C4 | C5 | C6 | 117.8° | 118.2° |
| C4 | C5 | N7 | 108.4° | 107.1° |
| C4 | N9 | C8 | 108.7° | 107.5° |
| C4 | N9 | CAR | 125.4° | 126.3° |
| C6 | C5 | N7 | 133.8° | 134.7° |
| C5 | C6 | N6 | 121.1° | 120.8° |
| C5 | N7 | C8 | 106.6° | 109.5° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N9 | 109.9° | 109.9° |
| N7 | C8 | H8 | 125.0° | 125.0° |
| C8 | N9 | CAR | 125.9° | 126.2° |
| N9 | C8 | H8 | 125.0° | 125.0° |
| N9 | CAR | OAK | 107.4° | 110.4° |
| N9 | CAR | CAP | 108.8° | 110.4° |
| N9 | CAR | HAR | 109.0° | 110.3° |
| OAB | CAO | CAP | 109.7° | 110.5° |
| OAB | CAO | CAQ | 111.4° | 110.5° |
| CAO | OAB | HOAB | 109.5° | 114.0° |
| OAB | CAO | HAO | 105.4° | 110.5° |
| OAC | CAP | CAO | 111.3° | 110.5° |
| OAC | CAP | CAR | 112.7° | 110.5° |
| CAP | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAP | HAP | 103.3° | 110.5° |
| SAD | CAG | CAQ | 111.4° | 109.5° |
| CAG | SAD | HSAD | 102.0° | 103.0° |
| SAD | CAG | HAG | 108.8° | 109.5° |
| SAD | CAG | HAGA | 108.8° | 109.5° |
| CAG | CAQ | OAK | 107.6° | 110.4° |
| CAG | CAQ | CAO | 115.5° | 110.4° |
| CAQ | CAG | HAG | 108.8° | 109.5° |
| CAQ | CAG | HAGA | 108.8° | 109.5° |
| CAG | CAQ | HAQ | 105.5° | 110.3° |
| CAQ | OAK | CAR | 107.5° | 105.3° |
| OAK | CAQ | CAO | 105.7° | 104.8° |
| OAK | CAQ | HAQ | 115.4° | 110.4° |
| OAK | CAR | CAP | 101.8° | 104.8° |
| OAK | CAR | HAR | 115.3° | 110.3° |
| CAP | CAO | CAQ | 99.6° | 104.1° |
| CAO | CAP | CAR | 98.7° | 104.1° |
| CAP | CAO | HAO | 116.2° | 110.5° |
| CAO | CAP | HAP | 116.3° | 110.5° |
| CAQ | CAO | HAO | 114.6° | 110.6° |
| CAO | CAQ | HAQ | 107.4° | 110.5° |
| CAR | CAP | HAP | 115.0° | 110.6° |
| CAP | CAR | HAR | 114.1° | 110.4° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
| HAG | CAG | HAGA | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.5° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | N6 | 178.8° | 179.9° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | N6 | 178.7° | 180.0° |
| N1 | C6 | C5 | N7 | 179.7° | 180.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| C2 | N3 | C4 | N9 | 179.2° | 179.9° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| N3 | C4 | N9 | C8 | 179.2° | 180.0° |
| N3 | C4 | N9 | CAR | 2.2° | 0.1° |
| C4 | N3 | C2 | H2 | 179.4° | 180.0° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N6 | 179.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | C8 | 0.9° | 0.1° |
| C5 | C4 | N9 | CAR | 177.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.3° | 180.0° |
| N9 | C4 | C5 | N7 | 0.7° | 0.0° |
| C4 | N9 | C8 | N7 | 0.9° | 0.1° |
| C4 | N9 | C8 | CAR | 177.0° | 179.9° |
| C4 | N9 | CAR | OAK | 131.2° | 156.4° |
| C4 | N9 | CAR | CAP | 119.4° | 88.2° |
| C4 | N9 | C8 | H8 | 179.2° | 180.0° |
| C4 | N9 | CAR | HAR | 5.6° | 34.1° |
| C6 | C5 | N7 | C8 | 179.9° | 179.9° |
| C5 | C6 | N6 | HN6 | 178.7° | 180.0° |
| C5 | C6 | N6 | HN6A | 61.3° | 0.1° |
| N7 | C5 | C6 | N6 | 1.0° | 0.1° |
| C5 | N7 | C8 | N9 | 0.4° | 0.1° |
| C5 | N7 | C8 | H8 | 179.6° | 180.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | CAR | 177.8° | 180.0° |
| C8 | N9 | CAR | OAK | 52.3° | 23.5° |
| C8 | N9 | CAR | CAP | 57.1° | 91.9° |
| C8 | N9 | CAR | HAR | 177.9° | 145.7° |
| N9 | CAR | CAP | OAC | 78.6° | 98.5° |
| N9 | CAR | OAK | CAQ | 149.0° | 159.3° |
| N9 | CAR | OAK | CAP | 114.2° | 118.9° |
| N9 | CAR | OAK | HAR | 121.8° | 122.2° |
| N9 | CAR | CAP | CAO | 163.9° | 142.9° |
| N9 | CAR | CAP | HAR | 121.9° | 122.2° |
| CAR | N9 | C8 | H8 | 2.2° | 0.1° |
| N9 | CAR | CAP | HAP | 39.4° | 24.2° |
| OAB | CAO | CAP | OAC | 46.8° | 0.0° |
| OAB | CAO | CAQ | CAG | 151.6° | 98.5° |
| OAB | CAO | CAQ | OAK | 89.6° | 142.6° |
| OAB | CAO | CAP | CAQ | 117.0° | 118.7° |
| OAB | CAO | CAP | HAO | 119.4° | 122.6° |
| OAB | CAO | CAQ | HAO | 119.5° | 122.7° |
| OAB | CAO | CAP | CAR | 71.7° | 118.7° |
| OAB | CAO | CAP | HAP | 164.7° | 122.6° |
| OAB | CAO | CAQ | HAQ | 34.1° | 23.7° |
| OAC | CAP | CAR | OAK | 168.2° | 142.6° |
| OAC | CAP | CAO | CAR | 118.5° | 118.6° |
| OAC | CAP | CAO | HAP | 117.9° | 122.6° |
| OAC | CAP | CAO | CAQ | 163.8° | 118.7° |
| OAC | CAP | CAR | HAP | 118.0° | 122.7° |
| OAC | CAP | CAO | HAO | 72.6° | 122.6° |
| OAC | CAP | CAR | HAR | 43.3° | 23.7° |
| SAD | CAG | CAQ | HAG | 120.0° | 120.0° |
| SAD | CAG | CAQ | HAGA | 120.0° | 120.0° |
| SAD | CAG | CAQ | OAK | 176.9° | 66.4° |
| SAD | CAG | CAQ | CAO | 65.3° | 178.2° |
| SAD | CAG | HAG | HAGA | 119.2° | 120.0° |
| SAD | CAG | CAQ | HAQ | 53.2° | 55.8° |
| CAG | CAQ | OAK | CAO | 124.0° | 118.9° |
| CAG | CAQ | OAK | HAQ | 117.5° | 122.2° |
| CAG | CAQ | OAK | CAR | 129.5° | 159.3° |
| CAG | CAQ | CAO | CAP | 92.7° | 142.8° |
| CAG | CAQ | CAO | HAQ | 117.4° | 122.3° |
| CAQ | CAG | SAD | HSAD | 180.0° | 180.0° |
| CAQ | CAG | HAG | HAGA | 119.2° | 120.0° |
| CAG | CAQ | CAO | HAO | 32.0° | 24.1° |
| OAK | CAQ | CAO | CAP | 26.1° | 23.9° |
| OAK | CAQ | CAO | HAQ | 123.7° | 118.9° |
| CAQ | OAK | CAR | CAP | 34.8° | 40.5° |
| OAK | CAQ | CAG | HAG | 56.8° | 53.6° |
| OAK | CAQ | CAG | HAGA | 63.1° | 173.6° |
| OAK | CAQ | CAO | HAO | 150.9° | 94.7° |
| CAQ | OAK | CAR | HAR | 89.2° | 78.4° |
| OAK | CAR | CAP | CAO | 50.7° | 23.9° |
| CAR | OAK | CAQ | CAO | 5.5° | 40.5° |
| OAK | CAR | CAP | HAR | 124.8° | 118.8° |
| OAK | CAR | CAP | HAP | 73.8° | 94.8° |
| CAR | OAK | CAQ | HAQ | 113.0° | 78.5° |
| CAP | CAO | CAQ | HAO | 124.8° | 118.7° |
| CAO | CAP | CAR | HAP | 124.5° | 118.7° |
| CAP | CAO | OAB | HOAB | 180.0° | 180.0° |
| CAO | CAP | OAC | HOAC | 180.0° | 61.5° |
| CAP | CAO | CAQ | HAQ | 149.8° | 94.9° |
| CAO | CAP | CAR | HAR | 74.2° | 94.9° |
| CAQ | CAO | CAP | CAR | 45.2° | 0.0° |
| CAQ | CAO | OAB | HOAB | 70.7° | 65.4° |
| CAO | CAQ | CAG | HAG | 174.7° | 61.8° |
| CAO | CAQ | CAG | HAGA | 54.7° | 58.2° |
| CAQ | CAO | CAP | HAP | 78.3° | 118.7° |
| CAR | CAP | OAC | HOAC | 70.3° | 176.1° |
| CAR | CAP | CAO | HAO | 168.9° | 118.7° |
| HOAB | OAB | CAO | HAO | 54.1° | 57.4° |
| HOAC | OAC | CAP | HAP | 54.5° | 61.2° |
| HSAD | SAD | CAG | HAG | 60.0° | 60.0° |
| HSAD | SAD | CAG | HAGA | 60.0° | 60.0° |
| HAG | CAG | CAQ | HAQ | 66.8° | 175.8° |
| HAGA | CAG | CAQ | HAQ | 173.2° | 64.2° |
| HAO | CAO | CAP | HAP | 45.3° | 0.0° |
| HAO | CAO | CAQ | HAQ | 85.4° | 146.4° |
| HAP | CAP | CAR | HAR | 161.4° | 146.4° |
