WA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.40Å | Aromatic |
| N6 | C6 | sing | 1.39Å | 1.41Å | |
| CAF | N6 | sing | 1.46Å | 1.43Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N7 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CAA | CAP | sing | 1.53Å | 1.52Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAE | OAB | sing | 1.43Å | 1.38Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| CAE | CAP | sing | 1.53Å | 1.50Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAG | CAF | sing | 1.53Å | 1.50Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAP | CAG | sing | 1.53Å | 1.49Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 120.7° | 121.1° |
| N1 | C6 | C5 | 118.9° | 118.5° |
| N1 | C6 | N6 | 119.3° | 120.7° |
| N1 | C2 | N3 | 121.8° | 122.5° |
| N1 | C2 | H2 | 119.1° | 118.7° |
| N3 | C2 | H2 | 119.1° | 118.8° |
| C2 | N3 | C4 | 120.1° | 120.6° |
| N3 | C4 | C5 | 120.4° | 118.6° |
| N3 | C4 | N9 | 132.7° | 134.5° |
| C5 | C4 | N9 | 106.9° | 106.8° |
| C4 | C5 | C6 | 118.0° | 118.6° |
| C4 | C5 | N7 | 106.4° | 106.1° |
| C4 | N9 | C8 | 110.1° | 109.8° |
| C6 | C5 | N7 | 135.7° | 135.3° |
| C5 | C6 | N6 | 121.7° | 120.8° |
| C5 | N7 | C8 | 107.8° | 107.2° |
| C5 | N7 | HN7 | 126.1° | 126.3° |
| C6 | N6 | CAF | 121.2° | 120.0° |
| C6 | N6 | HN6 | 105.7° | 120.0° |
| CAF | N6 | HN6 | 105.7° | 120.0° |
| N6 | CAF | CAG | 106.0° | 109.5° |
| N6 | CAF | HAF | 110.6° | 109.5° |
| N6 | CAF | HAFA | 110.6° | 109.5° |
| N7 | C8 | N9 | 108.8° | 110.1° |
| N7 | C8 | H8 | 125.6° | 124.9° |
| C8 | N7 | HN7 | 126.1° | 126.5° |
| N9 | C8 | H8 | 125.6° | 125.0° |
| CAP | CAA | HAA | 109.5° | 109.5° |
| CAP | CAA | HAAA | 109.4° | 109.5° |
| CAP | CAA | HAAB | 109.5° | 109.4° |
| CAA | CAP | CAE | 110.5° | 109.4° |
| CAA | CAP | CAG | 116.8° | 109.5° |
| CAA | CAP | HAP | 103.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAE | OAB | HOAB | 109.5° | 114.0° |
| OAB | CAE | CAP | 106.6° | 109.5° |
| OAB | CAE | HAE | 110.4° | 109.5° |
| OAB | CAE | HAEA | 110.4° | 109.5° |
| CAP | CAE | HAE | 110.5° | 109.4° |
| CAP | CAE | HAEA | 110.4° | 109.5° |
| CAE | CAP | CAG | 109.6° | 109.5° |
| CAE | CAP | HAP | 111.6° | 109.5° |
| HAE | CAE | HAEA | 108.5° | 109.5° |
| CAG | CAF | HAF | 110.6° | 109.5° |
| CAG | CAF | HAFA | 110.6° | 109.5° |
| CAF | CAG | CAP | 115.1° | 109.5° |
| CAF | CAG | HAG | 107.6° | 109.5° |
| CAF | CAG | HAGA | 107.6° | 109.5° |
| HAF | CAF | HAFA | 108.3° | 109.5° |
| CAP | CAG | HAG | 107.6° | 109.5° |
| CAP | CAG | HAGA | 107.7° | 109.4° |
| CAG | CAP | HAP | 104.5° | 109.5° |
| HAG | CAG | HAGA | 111.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.9° | 0.0° |
| C6 | N1 | C2 | H2 | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | N6 | 179.0° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | N6 | CAF | 5.2° | 0.1° |
| N1 | C6 | N6 | HN6 | 125.2° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 2.1° | 0.1° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | N6 | 179.0° | 180.0° |
| C2 | N3 | C4 | C5 | 2.3° | 0.1° |
| C2 | N3 | C4 | N9 | 179.1° | 180.0° |
| H2 | C2 | N3 | C4 | 177.9° | 180.0° |
| N3 | C4 | C5 | N9 | 178.9° | 180.0° |
| N3 | C4 | C5 | C6 | 1.5° | 0.0° |
| N3 | C4 | C5 | N7 | 178.7° | 180.0° |
| N3 | C4 | N9 | C8 | 178.4° | 180.0° |
| C4 | C5 | C6 | N7 | 179.7° | 180.0° |
| C4 | C5 | C6 | N6 | 178.7° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | C8 | 0.3° | 0.0° |
| C4 | C5 | N7 | HN7 | 180.0° | 179.9° |
| N9 | C4 | C5 | C6 | 179.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.3° | 0.1° |
| C4 | N9 | C8 | H8 | 179.7° | 179.9° |
| C5 | C6 | N6 | CAF | 173.8° | 180.0° |
| C5 | C6 | N6 | HN6 | 53.9° | 0.0° |
| C6 | C5 | N7 | C8 | 179.7° | 180.0° |
| C6 | C5 | N7 | HN7 | 0.2° | 0.1° |
| N7 | C5 | C6 | N6 | 1.0° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C5 | N7 | C8 | N9 | 0.2° | 0.1° |
| C5 | N7 | C8 | H8 | 179.8° | 179.9° |
| C6 | N6 | CAF | HN6 | 120.0° | 179.9° |
| C6 | N6 | CAF | CAG | 163.1° | 180.0° |
| C6 | N6 | CAF | HAF | 76.9° | 60.0° |
| C6 | N6 | CAF | HAFA | 43.1° | 60.0° |
| N6 | CAF | CAG | HAF | 120.0° | 120.0° |
| N6 | CAF | CAG | HAFA | 120.0° | 120.0° |
| N6 | CAF | HAF | HAFA | 121.4° | 120.0° |
| N6 | CAF | CAG | CAP | 159.4° | 180.0° |
| N6 | CAF | CAG | HAG | 39.4° | 60.0° |
| N6 | CAF | CAG | HAGA | 80.6° | 60.0° |
| HN6 | N6 | CAF | CAG | 43.1° | 0.0° |
| HN6 | N6 | CAF | HAF | 163.1° | 120.0° |
| HN6 | N6 | CAF | HAFA | 76.9° | 120.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.8° |
| N9 | C8 | N7 | HN7 | 179.8° | 179.9° |
| H8 | C8 | N7 | HN7 | 0.2° | 0.2° |
| CAP | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAP | CAA | HAA | HAAB | 120.0° | 119.9° |
| CAP | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAP | CAE | OAB | 161.1° | 65.0° |
| CAA | CAP | CAE | CAG | 130.2° | 120.0° |
| CAA | CAP | CAE | HAP | 114.6° | 119.9° |
| CAA | CAP | CAE | HAE | 78.9° | 175.0° |
| CAA | CAP | CAE | HAEA | 41.1° | 55.0° |
| CAA | CAP | CAG | CAF | 48.9° | 65.0° |
| CAA | CAP | CAG | HAP | 113.6° | 120.0° |
| CAA | CAP | CAG | HAG | 71.1° | 55.0° |
| CAA | CAP | CAG | HAGA | 168.9° | 175.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAP | CAE | 180.0° | 60.0° |
| HAA | CAA | CAP | CAG | 53.7° | 60.0° |
| HAA | CAA | CAP | HAP | 60.4° | 180.0° |
| HAAA | CAA | CAP | CAE | 60.0° | 60.0° |
| HAAA | CAA | CAP | CAG | 66.3° | 180.0° |
| HAAA | CAA | CAP | HAP | 179.6° | 60.0° |
| HAAB | CAA | CAP | CAE | 60.0° | 180.0° |
| HAAB | CAA | CAP | CAG | 173.7° | 60.0° |
| HAAB | CAA | CAP | HAP | 59.6° | 60.0° |
| OAB | CAE | CAP | HAE | 120.0° | 120.0° |
| OAB | CAE | CAP | HAEA | 120.0° | 120.0° |
| OAB | CAE | HAE | HAEA | 121.2° | 120.1° |
| OAB | CAE | CAP | CAG | 68.7° | 175.0° |
| OAB | CAE | CAP | HAP | 46.6° | 55.0° |
| HOAB | OAB | CAE | CAP | 180.0° | 179.9° |
| HOAB | OAB | CAE | HAE | 60.0° | 60.0° |
| HOAB | OAB | CAE | HAEA | 60.0° | 60.1° |
| CAP | CAE | HAE | HAEA | 121.2° | 120.0° |
| CAE | CAP | CAG | CAF | 175.6° | 175.0° |
| CAE | CAP | CAG | HAP | 119.7° | 120.0° |
| CAE | CAP | CAG | HAG | 55.6° | 64.9° |
| CAE | CAP | CAG | HAGA | 64.4° | 55.0° |
| HAE | CAE | CAP | CAG | 51.3° | 55.0° |
| HAE | CAE | CAP | HAP | 166.6° | 65.0° |
| HAEA | CAE | CAP | CAG | 171.3° | 65.0° |
| HAEA | CAE | CAP | HAP | 73.4° | 175.0° |
| CAG | CAF | HAF | HAFA | 121.4° | 120.0° |
| CAF | CAG | CAP | HAG | 120.0° | 120.0° |
| CAF | CAG | CAP | HAGA | 120.0° | 120.0° |
| CAF | CAG | HAG | HAGA | 117.7° | 120.0° |
| CAF | CAG | CAP | HAP | 64.7° | 55.0° |
| HAF | CAF | CAG | CAP | 80.6° | 60.0° |
| HAF | CAF | CAG | HAG | 159.4° | 180.0° |
| HAF | CAF | CAG | HAGA | 39.4° | 60.0° |
| HAFA | CAF | CAG | CAP | 39.4° | 60.0° |
| HAFA | CAF | CAG | HAG | 80.6° | 60.0° |
| HAFA | CAF | CAG | HAGA | 159.4° | 180.0° |
| CAP | CAG | HAG | HAGA | 117.7° | 119.9° |
| HAG | CAG | CAP | HAP | 175.4° | 175.0° |
| HAGA | CAG | CAP | HAP | 55.3° | 65.0° |
