DA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.35Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | N3 | sing | 1.40Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C4 | 120.8° | 121.7° |
| N1 | C7 | N2 | 119.0° | 119.6° |
| N1 | C7 | C2 | 119.9° | 120.7° |
| N1 | C4 | C5 | 121.7° | 120.7° |
| N1 | C4 | H4 | 119.1° | 119.7° |
| N2 | C7 | C2 | 121.1° | 119.7° |
| C7 | N2 | HN21 | 109.5° | 120.0° |
| C7 | N2 | HN22 | 109.5° | 120.0° |
| C7 | C2 | C3 | 120.1° | 119.2° |
| C7 | C2 | H2 | 119.9° | 120.4° |
| HN21 | N2 | HN22 | 109.5° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.4° |
| C2 | C3 | C5 | 119.3° | 118.4° |
| C2 | C3 | H3 | 120.4° | 120.8° |
| C5 | C3 | H3 | 120.4° | 120.8° |
| C3 | C5 | N3 | 121.4° | 120.4° |
| C3 | C5 | C4 | 118.2° | 119.2° |
| N3 | C5 | C4 | 120.4° | 120.4° |
| C5 | N3 | HN31 | 109.5° | 120.0° |
| C5 | N3 | HN32 | 109.5° | 120.0° |
| C5 | C4 | H4 | 119.2° | 119.6° |
| HN31 | N3 | HN32 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | N2 | C2 | 180.0° | 179.9° |
| N1 | C7 | N2 | HN21 | 32.6° | 180.0° |
| N1 | C7 | N2 | HN22 | 87.4° | 0.1° |
| N1 | C7 | C2 | C3 | 0.0° | 0.0° |
| N1 | C7 | C2 | H2 | 179.9° | 180.0° |
| C7 | N1 | C4 | C5 | 0.0° | 0.6° |
| C7 | N1 | C4 | H4 | 180.0° | 180.0° |
| C4 | N1 | C7 | N2 | 180.0° | 179.6° |
| C4 | N1 | C7 | C2 | 0.1° | 0.3° |
| N1 | C4 | C5 | C3 | 0.0° | 0.6° |
| N1 | C4 | C5 | N3 | 180.0° | 179.7° |
| N1 | C4 | C5 | H4 | 180.0° | 179.4° |
| C7 | N2 | HN21 | HN22 | 120.1° | 180.0° |
| N2 | C7 | C2 | C3 | 180.0° | 180.0° |
| N2 | C7 | C2 | H2 | 0.0° | 0.1° |
| C2 | C7 | N2 | HN21 | 147.4° | 0.1° |
| C2 | C7 | N2 | HN22 | 92.6° | 180.0° |
| C7 | C2 | C3 | H2 | 180.0° | 179.9° |
| C7 | C2 | C3 | C5 | 0.0° | 0.0° |
| C7 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C3 | C5 | H3 | 180.0° | 179.9° |
| C2 | C3 | C5 | N3 | 180.0° | 180.0° |
| C2 | C3 | C5 | C4 | 0.0° | 0.3° |
| H2 | C2 | C3 | C5 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C5 | N3 | C4 | 179.9° | 179.7° |
| C3 | C5 | N3 | HN31 | 152.7° | 0.0° |
| C3 | C5 | N3 | HN32 | 87.4° | 179.8° |
| C3 | C5 | C4 | H4 | 180.0° | 180.0° |
| H3 | C3 | C5 | N3 | 0.0° | 0.1° |
| H3 | C3 | C5 | C4 | 180.0° | 179.8° |
| C5 | N3 | HN31 | HN32 | 120.0° | 179.7° |
| N3 | C5 | C4 | H4 | 0.0° | 0.3° |
| C4 | C5 | N3 | HN31 | 27.4° | 179.7° |
| C4 | C5 | N3 | HN32 | 92.5° | 0.6° |
