DS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.39Å | 1.45Å | |
| C | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.41Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N2 | 120.1° | 119.2° |
| N | C | N1 | 120.2° | 119.2° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H | 109.5° | 120.0° |
| N2 | C | N1 | 119.7° | 121.7° |
| C | N2 | C3 | 120.3° | 120.8° |
| C | N1 | C1 | 120.1° | 120.8° |
| N2 | C3 | C2 | 120.1° | 119.1° |
| N2 | C3 | H4 | 120.0° | 120.4° |
| N1 | C1 | C2 | 120.0° | 119.1° |
| N1 | C1 | H2 | 120.0° | 120.4° |
| C3 | C2 | C1 | 119.8° | 118.5° |
| C3 | C2 | O | 119.3° | 120.8° |
| C2 | C3 | H4 | 120.0° | 120.5° |
| C1 | C2 | O | 120.9° | 120.8° |
| C2 | C1 | H2 | 120.0° | 120.5° |
| C2 | O | H3 | 109.5° | 114.0° |
| H1 | N | H | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N2 | N1 | 179.8° | 179.5° |
| N | C | N2 | C3 | 180.0° | 180.0° |
| N | C | N1 | C1 | 179.9° | 179.7° |
| C | N | H1 | H | 120.1° | 179.9° |
| N2 | C | N1 | C1 | 0.1° | 0.2° |
| C | N2 | C3 | C2 | 0.3° | 0.6° |
| C | N2 | C3 | H4 | 179.7° | 179.7° |
| N2 | C | N | H1 | 0.0° | 0.0° |
| N2 | C | N | H | 120.0° | 180.0° |
| N1 | C | N2 | C3 | 0.1° | 0.6° |
| C | N1 | C1 | C2 | 0.3° | 0.0° |
| C | N1 | C1 | H2 | 179.7° | 180.0° |
| N1 | C | N | H1 | 179.8° | 179.5° |
| N1 | C | N | H | 59.8° | 0.5° |
| N2 | C3 | C2 | H4 | 180.0° | 179.7° |
| N2 | C3 | C2 | C1 | 0.5° | 0.3° |
| N2 | C3 | C2 | O | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 0.5° | 0.0° |
| N1 | C1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C1 | C2 | O | 179.9° | 180.0° |
| C3 | C2 | C1 | O | 179.4° | 180.0° |
| C3 | C2 | C1 | H2 | 179.5° | 180.0° |
| C3 | C2 | O | H3 | 180.0° | 90.0° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C1 | C2 | O | H3 | 0.6° | 90.0° |
| O | C2 | C3 | H4 | 0.1° | 0.0° |
| O | C2 | C1 | H2 | 0.1° | 0.0° |
