YM0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.34Å | |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.43Å | 1.45Å | |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.43Å | 1.45Å | |
| C4 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N4 | trip | 1.14Å | 1.15Å | |
| C6 | N5 | trip | 1.14Å | 1.15Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 120.1° | 119.9° |
| C2 | C1 | N3 | 121.4° | 120.0° |
| C1 | C2 | N1 | 121.3° | 119.8° |
| C1 | C2 | C5 | 122.0° | 120.2° |
| N2 | C1 | N3 | 118.5° | 120.1° |
| C1 | N2 | C4 | 118.1° | 120.1° |
| C1 | N3 | H3 | 109.5° | 120.0° |
| C1 | N3 | H2 | 109.5° | 120.0° |
| N1 | C2 | C5 | 116.7° | 120.1° |
| C2 | N1 | C3 | 117.1° | 119.9° |
| C2 | C5 | N4 | 177.5° | 179.9° |
| N1 | C3 | C4 | 121.5° | 120.2° |
| N1 | C3 | C6 | 116.1° | 119.9° |
| C4 | C3 | C6 | 122.4° | 119.9° |
| C3 | C4 | N2 | 122.0° | 120.2° |
| C3 | C4 | H1 | 119.0° | 119.9° |
| C3 | C6 | N5 | 178.3° | 179.9° |
| N2 | C4 | H1 | 119.0° | 119.9° |
| H3 | N3 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | N3 | 180.0° | 179.7° |
| C1 | C2 | N1 | C5 | 178.8° | 180.0° |
| C1 | C2 | N1 | C3 | 0.1° | 0.0° |
| C2 | C1 | N2 | C4 | 0.0° | 0.0° |
| C1 | C2 | C5 | N4 | 87.5° | 86.3° |
| C2 | C1 | N3 | H3 | 180.0° | 0.0° |
| C2 | C1 | N3 | H2 | 60.0° | 180.0° |
| N2 | C1 | C2 | N1 | 0.3° | 0.0° |
| N2 | C1 | C2 | C5 | 179.1° | 180.0° |
| C1 | N2 | C4 | C3 | 0.5° | 0.0° |
| C1 | N2 | C4 | H1 | 179.5° | 180.0° |
| N2 | C1 | N3 | H3 | 0.0° | 179.7° |
| N2 | C1 | N3 | H2 | 120.0° | 0.2° |
| N3 | C1 | C2 | N1 | 179.7° | 179.7° |
| N3 | C1 | C2 | C5 | 0.9° | 0.3° |
| N3 | C1 | N2 | C4 | 180.0° | 179.7° |
| C1 | N3 | H3 | H2 | 120.0° | 180.0° |
| C2 | N1 | C3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C3 | C6 | 179.3° | 180.0° |
| N1 | C2 | C5 | N4 | 93.7° | 93.7° |
| C5 | C2 | N1 | C3 | 178.9° | 180.0° |
| N1 | C3 | C4 | C6 | 178.8° | 180.0° |
| N1 | C3 | C4 | N2 | 0.8° | 0.0° |
| N1 | C3 | C6 | N5 | 91.0° | 129.6° |
| N1 | C3 | C4 | H1 | 179.3° | 180.0° |
| C3 | C4 | N2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C6 | N5 | 87.9° | 50.4° |
| C6 | C3 | C4 | N2 | 179.6° | 180.0° |
| C6 | C3 | C4 | H1 | 0.4° | 0.0° |
