WBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | N01 | sing | 1.41Å | 1.41Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.02Å | |
| N01 | H012 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 120.7° |
| C2 | N1 | H1 | 119.7° | 119.7° |
| N1 | C2 | O2 | 119.5° | 119.5° |
| N1 | C2 | N3 | 121.1° | 121.0° |
| C6 | N1 | H1 | 119.7° | 119.6° |
| N1 | C6 | C5 | 119.6° | 119.5° |
| N1 | C6 | H6 | 120.2° | 120.3° |
| O2 | C2 | N3 | 119.4° | 119.5° |
| C2 | N3 | C4 | 120.5° | 120.4° |
| C2 | N3 | H3 | 119.8° | 119.8° |
| C4 | N3 | H3 | 119.7° | 119.8° |
| N3 | C4 | O4 | 120.3° | 120.3° |
| N3 | C4 | C5 | 119.2° | 119.4° |
| O4 | C4 | C5 | 120.5° | 120.3° |
| C4 | C5 | C6 | 119.1° | 119.0° |
| C4 | C5 | N01 | 120.6° | 120.5° |
| C6 | C5 | N01 | 120.3° | 120.5° |
| C5 | C6 | H6 | 120.2° | 120.2° |
| C5 | N01 | H011 | 120.3° | 120.0° |
| C5 | N01 | H012 | 120.6° | 119.9° |
| H011 | N01 | H012 | 119.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 180.0° | 180.0° |
| N1 | C2 | O2 | N3 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.2° |
| N1 | C2 | N3 | H3 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | O2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | N01 | 179.8° | 180.0° |
| H1 | N1 | C2 | O2 | 0.1° | 0.0° |
| H1 | N1 | C2 | N3 | 180.0° | 180.0° |
| H1 | N1 | C6 | C5 | 180.0° | 180.0° |
| H1 | N1 | C6 | H6 | 0.0° | 0.0° |
| O2 | C2 | N3 | C4 | 179.9° | 179.8° |
| O2 | C2 | N3 | H3 | 0.1° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.4° |
| N3 | C4 | O4 | C5 | 179.9° | 179.6° |
| N3 | C4 | C5 | C6 | 0.0° | 0.4° |
| N3 | C4 | C5 | N01 | 179.9° | 179.8° |
| H3 | N3 | C4 | O4 | 0.0° | 0.3° |
| H3 | N3 | C4 | C5 | 179.9° | 179.9° |
| O4 | C4 | C5 | C6 | 180.0° | 180.0° |
| O4 | C4 | C5 | N01 | 0.2° | 0.2° |
| C4 | C5 | C6 | N01 | 179.8° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C4 | C5 | N01 | H011 | 0.2° | 0.2° |
| C4 | C5 | N01 | H012 | 180.0° | 179.5° |
| C6 | C5 | N01 | H011 | 180.0° | 180.0° |
| C6 | C5 | N01 | H012 | 0.2° | 0.3° |
| N01 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | N01 | H011 | H012 | 179.8° | 179.7° |
