17E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.38Å | |
| C2 | N3 | sing | 1.33Å | 1.34Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | |
| N1 | C6 | sing | 1.36Å | 1.35Å | |
| C4 | N4 | sing | 1.38Å | 1.42Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | |
| C6 | C5 | doub | 1.35Å | 1.39Å | |
| C5 | CM5 | sing | 1.51Å | 1.49Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| CM5 | H5 | sing | 1.09Å | 1.10Å | |
| CM5 | H6 | sing | 1.09Å | 1.10Å | |
| CM5 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 119.6° | 119.4° |
| O2 | C2 | N1 | 118.9° | 119.5° |
| N3 | C2 | N1 | 121.5° | 121.1° |
| C2 | N3 | C4 | 120.2° | 120.7° |
| C2 | N1 | C6 | 120.8° | 120.4° |
| C2 | N1 | H8 | 119.6° | 119.8° |
| N3 | C4 | N4 | 119.1° | 120.2° |
| N3 | C4 | C5 | 120.1° | 119.6° |
| N1 | C6 | C5 | 119.7° | 119.2° |
| N1 | C6 | H4 | 120.2° | 120.4° |
| C6 | N1 | H8 | 119.6° | 119.8° |
| N4 | C4 | C5 | 120.8° | 120.2° |
| C4 | N4 | H1 | 120.0° | 120.0° |
| C4 | N4 | H2 | 120.0° | 120.1° |
| C4 | C5 | C6 | 117.7° | 119.0° |
| C4 | C5 | CM5 | 121.9° | 120.5° |
| C6 | C5 | CM5 | 120.4° | 120.5° |
| C5 | C6 | H4 | 120.2° | 120.4° |
| C5 | CM5 | H5 | 109.5° | 109.4° |
| C5 | CM5 | H6 | 109.5° | 109.5° |
| C5 | CM5 | H7 | 109.5° | 109.4° |
| H1 | N4 | H2 | 120.0° | 119.9° |
| H5 | CM5 | H6 | 109.5° | 109.5° |
| H5 | CM5 | H7 | 109.5° | 109.5° |
| H6 | CM5 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 179.7° | 180.0° |
| O2 | C2 | N3 | C4 | 179.6° | 180.0° |
| O2 | C2 | N1 | C6 | 179.8° | 180.0° |
| O2 | C2 | N1 | H8 | 0.2° | 0.3° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | N3 | C4 | N4 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| N3 | C2 | N1 | H8 | 179.9° | 179.7° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | H8 | 180.0° | 179.7° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | H4 | 179.3° | 179.7° |
| N3 | C4 | N4 | C5 | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 1.0° | 0.0° |
| N3 | C4 | C5 | CM5 | 179.6° | 180.0° |
| N3 | C4 | N4 | H1 | 0.0° | 0.0° |
| N3 | C4 | N4 | H2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 1.1° | 0.0° |
| N1 | C6 | C5 | H4 | 180.0° | 179.7° |
| N1 | C6 | C5 | CM5 | 179.4° | 180.0° |
| N4 | C4 | C5 | C6 | 179.7° | 180.0° |
| N4 | C4 | C5 | CM5 | 0.3° | 0.1° |
| C4 | N4 | H1 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | CM5 | 179.4° | 180.0° |
| C5 | C4 | N4 | H1 | 179.3° | 180.0° |
| C5 | C4 | N4 | H2 | 0.7° | 0.0° |
| C4 | C5 | C6 | H4 | 178.9° | 179.7° |
| C4 | C5 | CM5 | H5 | 180.0° | 90.0° |
| C4 | C5 | CM5 | H6 | 60.0° | 150.0° |
| C4 | C5 | CM5 | H7 | 60.0° | 30.0° |
| C6 | C5 | CM5 | H5 | 0.6° | 90.1° |
| C6 | C5 | CM5 | H6 | 120.6° | 30.0° |
| C6 | C5 | CM5 | H7 | 119.4° | 150.0° |
| C5 | C6 | N1 | H8 | 179.3° | 179.7° |
| CM5 | C5 | C6 | H4 | 0.6° | 0.4° |
| C5 | CM5 | H5 | H6 | 120.0° | 120.0° |
| C5 | CM5 | H5 | H7 | 120.0° | 119.9° |
| C5 | CM5 | H6 | H7 | 120.0° | 120.0° |
| H4 | C6 | N1 | H8 | 0.7° | 0.0° |
| H5 | CM5 | H6 | H7 | 120.0° | 120.0° |
