DX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C4A | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | N4 | sing | 1.38Å | 1.32Å | |
| C6 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | CAN | sing | 1.48Å | 1.41Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | NAB | sing | 1.38Å | 1.33Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C8A | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.38Å | 1.32Å | |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAN | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C4A | doub | 1.33Å | 1.34Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.40Å | Aromatic |
| C8A | N8 | doub | 1.34Å | 1.34Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C4 | C4A | 119.8° | 118.4° |
| N3 | C4 | N4 | 120.3° | 120.8° |
| C4 | N3 | C2 | 120.7° | 121.4° |
| C4A | C4 | N4 | 119.9° | 120.8° |
| C4 | C4A | N5 | 120.7° | 121.6° |
| C4 | C4A | C8A | 118.5° | 118.2° |
| C4 | N4 | HN4 | 109.5° | 120.0° |
| C4 | N4 | HN4A | 109.5° | 120.1° |
| C7 | C6 | CAN | 126.7° | 119.8° |
| C7 | C6 | N5 | 118.0° | 120.3° |
| C6 | C7 | N8 | 120.4° | 120.4° |
| C6 | C7 | NAB | 123.7° | 119.8° |
| CAN | C6 | N5 | 115.3° | 119.8° |
| C6 | CAN | CAG | 118.5° | 120.1° |
| C6 | CAN | CAH | 123.2° | 120.1° |
| C6 | N5 | C4A | 121.2° | 119.7° |
| N8 | C7 | NAB | 116.0° | 119.8° |
| C7 | N8 | C8A | 120.3° | 119.7° |
| C7 | NAB | HNAB | 109.5° | 120.0° |
| C7 | NAB | HNAA | 109.5° | 120.0° |
| C2 | N1 | C8A | 120.8° | 120.5° |
| N1 | C2 | N2 | 120.3° | 118.6° |
| N1 | C2 | N3 | 121.0° | 122.7° |
| N1 | C8A | C4A | 119.2° | 118.8° |
| N1 | C8A | N8 | 121.4° | 121.4° |
| N2 | C2 | N3 | 118.8° | 118.7° |
| C2 | N2 | HN2 | 109.5° | 120.1° |
| C2 | N2 | HN2A | 109.5° | 120.0° |
| CAE | CAG | CAN | 122.5° | 119.9° |
| CAG | CAE | CAD | 119.0° | 120.1° |
| CAE | CAG | HAG | 118.7° | 120.1° |
| CAG | CAE | HAE | 120.5° | 119.9° |
| CAG | CAN | CAH | 118.2° | 119.8° |
| CAN | CAG | HAG | 118.8° | 120.1° |
| CAE | CAD | CAF | 118.9° | 120.3° |
| CAD | CAE | HAE | 120.5° | 120.0° |
| CAE | CAD | HAD | 120.5° | 119.8° |
| CAD | CAF | CAH | 121.9° | 120.2° |
| CAF | CAD | HAD | 120.5° | 119.9° |
| CAD | CAF | HAF | 119.0° | 119.9° |
| CAF | CAH | CAN | 119.6° | 119.8° |
| CAH | CAF | HAF | 119.1° | 119.9° |
| CAF | CAH | HAH | 120.2° | 120.1° |
| CAN | CAH | HAH | 120.2° | 120.1° |
| N5 | C4A | C8A | 120.8° | 120.2° |
| C4A | C8A | N8 | 119.4° | 119.8° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| HN4 | N4 | HN4A | 109.5° | 119.9° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C4A | N4 | 178.8° | 179.8° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| C4 | N3 | C2 | N2 | 178.9° | 180.0° |
| N3 | C4 | C4A | N5 | 178.6° | 180.0° |
| N3 | C4 | C4A | C8A | 1.3° | 0.0° |
| N3 | C4 | N4 | HN4 | 68.0° | 0.0° |
| N3 | C4 | N4 | HN4A | 52.0° | 180.0° |
| C4 | C4A | N5 | C6 | 179.1° | 180.0° |
| C4 | C4A | C8A | N1 | 1.0° | 0.0° |
| C4A | C4 | N3 | C2 | 1.2° | 0.1° |
| C4 | C4A | N5 | C8A | 179.8° | 180.0° |
| C4 | C4A | C8A | N8 | 179.8° | 180.0° |
| C4A | C4 | N4 | HN4 | 110.8° | 179.7° |
| C4A | C4 | N4 | HN4A | 129.2° | 0.3° |
| N4 | C4 | N3 | C2 | 180.0° | 179.7° |
| N4 | C4 | C4A | N5 | 0.2° | 0.3° |
| N4 | C4 | C4A | C8A | 179.9° | 179.7° |
| C4 | N4 | HN4 | HN4A | 120.0° | 180.0° |
| C7 | C6 | CAN | N5 | 176.3° | 180.0° |
| C6 | C7 | N8 | NAB | 178.9° | 180.0° |
| C7 | C6 | CAN | CAG | 58.9° | 43.9° |
| C7 | C6 | CAN | CAH | 126.0° | 136.1° |
| C7 | C6 | N5 | C4A | 1.9° | 0.1° |
| C6 | C7 | N8 | C8A | 0.9° | 0.0° |
| C6 | C7 | NAB | HNAB | 76.5° | 8.7° |
| C6 | C7 | NAB | HNAA | 43.6° | 171.3° |
| CAN | C6 | C7 | N8 | 178.1° | 180.0° |
| CAN | C6 | C7 | NAB | 3.1° | 0.0° |
| C6 | CAN | CAG | CAE | 178.2° | 180.0° |
| C6 | CAN | CAG | CAH | 175.3° | 180.0° |
| C6 | CAN | CAH | CAF | 178.2° | 180.0° |
| CAN | C6 | N5 | C4A | 178.6° | 180.0° |
| C6 | CAN | CAG | HAG | 1.8° | 0.2° |
| C6 | CAN | CAH | HAH | 1.8° | 0.1° |
| N5 | C6 | C7 | N8 | 1.8° | 0.0° |
| N5 | C6 | C7 | NAB | 179.3° | 180.0° |
| N5 | C6 | CAN | CAG | 117.4° | 136.1° |
| N5 | C6 | CAN | CAH | 57.7° | 43.9° |
| C6 | N5 | C4A | C8A | 1.0° | 0.0° |
| C7 | N8 | C8A | N1 | 178.9° | 180.0° |
| C7 | N8 | C8A | C4A | 0.1° | 0.0° |
| N8 | C7 | NAB | HNAB | 104.7° | 171.3° |
| N8 | C7 | NAB | HNAA | 135.3° | 8.7° |
| NAB | C7 | N8 | C8A | 179.8° | 180.0° |
| C7 | NAB | HNAB | HNAA | 120.0° | 179.9° |
| N1 | C2 | N2 | N3 | 179.8° | 180.0° |
| C2 | N1 | C8A | C4A | 0.6° | 0.0° |
| C2 | N1 | C8A | N8 | 179.5° | 180.0° |
| N1 | C2 | N2 | HN2 | 61.3° | 0.1° |
| N1 | C2 | N2 | HN2A | 178.7° | 180.0° |
| C8A | N1 | C2 | N2 | 179.2° | 180.0° |
| C8A | N1 | C2 | N3 | 0.6° | 0.0° |
| N1 | C8A | C4A | N5 | 178.9° | 180.0° |
| N1 | C8A | C4A | N8 | 178.8° | 180.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| N3 | C2 | N2 | HN2 | 118.5° | 179.9° |
| N3 | C2 | N2 | HN2A | 1.6° | 0.0° |
| CAE | CAG | CAN | HAG | 180.0° | 179.8° |
| CAG | CAE | CAD | HAE | 180.0° | 180.0° |
| CAG | CAE | CAD | CAF | 0.1° | 0.0° |
| CAE | CAG | CAN | CAH | 2.9° | 0.0° |
| CAG | CAE | CAD | HAD | 179.9° | 180.0° |
| CAN | CAG | CAE | CAD | 1.3° | 0.0° |
| CAG | CAN | CAH | CAF | 3.1° | 0.0° |
| CAN | CAG | CAE | HAE | 178.7° | 180.0° |
| CAG | CAN | CAH | HAH | 176.9° | 179.9° |
| CAE | CAD | CAF | HAD | 180.0° | 180.0° |
| CAE | CAD | CAF | CAH | 0.2° | 0.1° |
| CAD | CAE | CAG | HAG | 178.7° | 179.8° |
| CAE | CAD | CAF | HAF | 179.8° | 180.0° |
| CAD | CAF | CAH | HAF | 180.0° | 179.9° |
| CAD | CAF | CAH | CAN | 1.8° | 0.1° |
| CAF | CAD | CAE | HAE | 179.9° | 180.0° |
| CAD | CAF | CAH | HAH | 178.2° | 179.9° |
| CAF | CAH | CAN | HAH | 180.0° | 179.9° |
| CAH | CAF | CAD | HAD | 179.8° | 180.0° |
| CAH | CAN | CAG | HAG | 177.1° | 179.8° |
| CAN | CAH | CAF | HAF | 178.2° | 180.0° |
| N5 | C4A | C8A | N8 | 0.0° | 0.0° |
| HAG | CAG | CAE | HAE | 1.3° | 0.2° |
| HAE | CAE | CAD | HAD | 0.1° | 0.0° |
| HAD | CAD | CAF | HAF | 0.2° | 0.0° |
| HAF | CAF | CAH | HAH | 1.8° | 0.1° |
