TDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.37Å | |
| N1 | C6 | sing | 1.37Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| C5 | CM5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.35Å | 1.34Å | |
| CM5 | H5M1 | sing | 1.09Å | 1.11Å | |
| CM5 | H5M2 | sing | 1.09Å | 1.12Å | |
| CM5 | H5M3 | sing | 1.09Å | 1.12Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.0° | 120.6° |
| C2 | N1 | HN1 | 107.8° | 119.7° |
| N1 | C2 | O2 | 122.9° | 119.6° |
| N1 | C2 | N3 | 115.5° | 120.9° |
| C6 | N1 | HN1 | 107.7° | 119.7° |
| N1 | C6 | C5 | 121.2° | 119.7° |
| N1 | C6 | H6 | 120.4° | 120.2° |
| O2 | C2 | N3 | 121.7° | 119.5° |
| C2 | N3 | C4 | 126.4° | 120.2° |
| C2 | N3 | HN3 | 116.9° | 119.9° |
| C4 | N3 | HN3 | 116.7° | 119.9° |
| N3 | C4 | O4 | 120.6° | 120.3° |
| N3 | C4 | C5 | 114.1° | 119.4° |
| O4 | C4 | C5 | 125.3° | 120.3° |
| C4 | C5 | CM5 | 117.6° | 120.4° |
| C4 | C5 | C6 | 120.8° | 119.1° |
| CM5 | C5 | C6 | 121.6° | 120.5° |
| C5 | CM5 | H5M1 | 117.6° | 109.5° |
| C5 | CM5 | H5M2 | 109.3° | 109.5° |
| C5 | CM5 | H5M3 | 109.3° | 109.5° |
| C5 | C6 | H6 | 118.3° | 120.1° |
| H5M1 | CM5 | H5M2 | 109.2° | 109.5° |
| H5M1 | CM5 | H5M3 | 109.2° | 109.5° |
| H5M2 | CM5 | H5M3 | 100.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 125.3° | 180.0° |
| N1 | C2 | O2 | N3 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.2° |
| N1 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | O2 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | CM5 | 180.0° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| HN1 | N1 | C2 | O2 | 54.8° | 0.0° |
| HN1 | N1 | C2 | N3 | 125.2° | 180.0° |
| HN1 | N1 | C6 | C5 | 125.2° | 180.0° |
| HN1 | N1 | C6 | H6 | 54.8° | 0.0° |
| O2 | C2 | N3 | C4 | 180.0° | 179.8° |
| O2 | C2 | N3 | HN3 | 0.0° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.8° |
| C2 | N3 | C4 | O4 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.4° |
| N3 | C4 | O4 | C5 | 179.9° | 179.6° |
| N3 | C4 | C5 | CM5 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 0.0° | 0.4° |
| HN3 | N3 | C4 | O4 | 0.0° | 0.2° |
| HN3 | N3 | C4 | C5 | 180.0° | 179.8° |
| O4 | C4 | C5 | CM5 | 0.1° | 0.2° |
| O4 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | C5 | CM5 | C6 | 180.0° | 179.8° |
| C4 | C5 | CM5 | H5M1 | 180.0° | 0.3° |
| C4 | C5 | CM5 | H5M2 | 54.7° | 119.8° |
| C4 | C5 | CM5 | H5M3 | 54.7° | 120.3° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | CM5 | H5M1 | H5M2 | 125.3° | 120.1° |
| C5 | CM5 | H5M1 | H5M3 | 125.3° | 120.0° |
| C5 | CM5 | H5M2 | H5M3 | 115.1° | 119.9° |
| CM5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C5 | CM5 | H5M1 | 0.0° | 179.9° |
| C6 | C5 | CM5 | H5M2 | 125.3° | 60.0° |
| C6 | C5 | CM5 | H5M3 | 125.2° | 59.9° |
| H5M1 | CM5 | H5M2 | H5M3 | 114.9° | 120.0° |
