54Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C5 | sing | 1.74Å | 1.70Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C5 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.46Å | 1.45Å | |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | O | doub | 1.22Å | 1.22Å | |
| N2 | N1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C5 | N2 | 120.2° | 126.3° |
| CL | C5 | C2 | 132.3° | 126.3° |
| C | N | C1 | 120.4° | 120.0° |
| C | N | H4 | 119.8° | 120.1° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| N | C1 | C2 | 116.0° | 120.0° |
| N | C1 | O | 121.6° | 120.0° |
| C1 | N | H4 | 119.8° | 120.0° |
| N2 | C5 | C2 | 107.4° | 107.4° |
| C5 | N2 | C4 | 128.3° | 125.7° |
| C5 | N2 | N1 | 110.5° | 108.4° |
| C5 | C2 | C1 | 129.4° | 126.4° |
| C5 | C2 | C3 | 105.8° | 107.2° |
| C4 | N2 | N1 | 121.2° | 125.8° |
| N2 | C4 | H1 | 109.5° | 109.4° |
| N2 | C4 | H2 | 109.5° | 109.4° |
| N2 | C4 | H3 | 109.5° | 109.5° |
| C2 | C1 | O | 122.3° | 120.0° |
| C1 | C2 | C3 | 124.8° | 126.4° |
| N2 | N1 | C3 | 105.3° | 109.0° |
| C2 | C3 | N1 | 111.0° | 108.0° |
| C2 | C3 | H8 | 124.5° | 126.0° |
| N1 | C3 | H8 | 124.5° | 125.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C5 | N2 | C2 | 179.3° | 180.0° |
| CL | C5 | N2 | C4 | 0.1° | 0.0° |
| CL | C5 | C2 | C1 | 1.7° | 0.0° |
| CL | C5 | N2 | N1 | 179.4° | 180.0° |
| CL | C5 | C2 | C3 | 179.0° | 180.0° |
| C | N | C1 | H4 | 180.0° | 179.9° |
| C | N | C1 | C2 | 169.4° | 180.0° |
| C | N | C1 | O | 7.5° | 0.1° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C1 | C2 | C5 | 19.3° | 180.0° |
| N | C1 | C2 | O | 176.9° | 179.9° |
| N | C1 | C2 | C3 | 159.8° | 0.0° |
| C1 | N | C | H5 | 180.0° | 60.0° |
| C1 | N | C | H6 | 60.0° | 60.0° |
| C1 | N | C | H7 | 60.0° | 180.0° |
| C5 | N2 | C4 | N1 | 179.2° | 179.9° |
| N2 | C5 | C2 | C1 | 179.1° | 180.0° |
| N2 | C5 | C2 | C3 | 0.1° | 0.0° |
| C5 | N2 | N1 | C3 | 0.3° | 0.0° |
| C5 | N2 | C4 | H1 | 179.3° | 90.0° |
| C5 | N2 | C4 | H2 | 59.2° | 150.1° |
| C5 | N2 | C4 | H3 | 60.8° | 30.0° |
| C2 | C5 | N2 | C4 | 179.2° | 180.0° |
| C5 | C2 | C1 | C3 | 179.1° | 180.0° |
| C5 | C2 | C1 | O | 163.8° | 0.1° |
| C2 | C5 | N2 | N1 | 0.1° | 0.0° |
| C5 | C2 | C3 | N1 | 0.3° | 0.0° |
| C5 | C2 | C3 | H8 | 179.7° | 180.0° |
| C4 | N2 | N1 | C3 | 179.1° | 180.0° |
| N2 | C4 | H1 | H2 | 120.0° | 119.9° |
| N2 | C4 | H1 | H3 | 120.0° | 120.0° |
| N2 | C4 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | N1 | 179.0° | 180.0° |
| C2 | C1 | N | H4 | 10.5° | 0.1° |
| C1 | C2 | C3 | H8 | 1.1° | 0.0° |
| O | C1 | C2 | C3 | 17.1° | 179.9° |
| O | C1 | N | H4 | 172.5° | 180.0° |
| N2 | N1 | C3 | C2 | 0.4° | 0.0° |
| N1 | N2 | C4 | H1 | 0.0° | 90.0° |
| N1 | N2 | C4 | H2 | 120.0° | 29.9° |
| N1 | N2 | C4 | H3 | 120.0° | 149.9° |
| N2 | N1 | C3 | H8 | 179.6° | 180.0° |
| C2 | C3 | N1 | H8 | 180.0° | 180.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | N | C | H5 | 0.0° | 119.9° |
| H4 | N | C | H6 | 120.1° | 120.0° |
| H4 | N | C | H7 | 120.0° | 0.1° |
| H5 | C | H6 | H7 | 119.9° | 120.0° |
