A1H61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD | CG | doub | 1.38Å | 1.38Å | Aromatic |
| CD | N | sing | 1.33Å | 1.37Å | Aromatic |
| CB | CG | sing | 1.41Å | 1.41Å | Aromatic |
| CB | C5 | doub | 1.36Å | 1.34Å | Aromatic |
| CG | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| CB | H7 | sing | 1.08Å | 1.08Å | |
| CD | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG | CD | N | 110.8° | 107.5° |
| CD | CG | CB | 136.6° | 133.8° |
| CD | CG | N2 | 105.1° | 106.4° |
| CG | CD | H8 | 124.6° | 126.3° |
| CD | N | C1 | 105.0° | 109.9° |
| N | CD | H8 | 124.6° | 126.3° |
| CG | CB | C5 | 120.3° | 119.2° |
| CB | CG | N2 | 118.3° | 119.9° |
| CG | CB | H7 | 119.8° | 120.4° |
| CB | C5 | C3 | 119.3° | 119.8° |
| CB | C5 | H4 | 120.4° | 120.1° |
| C5 | CB | H7 | 119.8° | 120.4° |
| CG | N2 | C1 | 107.5° | 106.9° |
| CG | N2 | C | 122.4° | 119.9° |
| N | C1 | N2 | 111.7° | 109.4° |
| N | C1 | H5 | 124.2° | 125.3° |
| C5 | C3 | C | 120.3° | 120.6° |
| C5 | C3 | C4 | 118.0° | 119.7° |
| C3 | C5 | H4 | 120.3° | 120.1° |
| C1 | N2 | C | 130.1° | 133.1° |
| N2 | C1 | H5 | 124.2° | 125.3° |
| N2 | C | C3 | 119.4° | 120.6° |
| N2 | C | H6 | 120.3° | 119.7° |
| C | C3 | C4 | 121.7° | 119.7° |
| C3 | C | H6 | 120.3° | 119.7° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.4° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG | CD | N | H8 | 180.0° | 180.0° |
| CD | CG | CB | N2 | 179.4° | 179.4° |
| CD | CG | CB | C5 | 179.0° | 179.9° |
| CG | CD | N | C1 | 0.1° | 0.8° |
| CD | CG | N2 | C1 | 0.0° | 0.0° |
| CD | CG | N2 | C | 179.5° | 179.7° |
| CD | CG | CB | H7 | 1.0° | 0.6° |
| N | CD | CG | CB | 179.6° | 180.0° |
| N | CD | CG | N2 | 0.1° | 0.5° |
| CD | N | C1 | N2 | 0.1° | 0.9° |
| CD | N | C1 | H5 | 179.9° | 179.9° |
| CG | CB | C5 | H7 | 180.0° | 179.4° |
| CG | CB | C5 | C3 | 0.3° | 0.0° |
| CB | CG | N2 | C1 | 179.6° | 179.6° |
| CB | CG | N2 | C | 0.1° | 0.8° |
| CG | CB | C5 | H4 | 179.7° | 179.7° |
| CB | CG | CD | H8 | 0.4° | 0.0° |
| C5 | CB | CG | N2 | 0.4° | 0.5° |
| CB | C5 | C3 | H4 | 180.0° | 179.7° |
| CB | C5 | C3 | C | 0.1° | 0.3° |
| CB | C5 | C3 | C4 | 180.0° | 179.7° |
| CG | N2 | C1 | N | 0.1° | 0.5° |
| CG | N2 | C1 | C | 179.4° | 179.6° |
| CG | N2 | C | C3 | 0.2° | 0.5° |
| CG | N2 | C1 | H5 | 179.9° | 179.5° |
| CG | N2 | C | H6 | 179.8° | 179.4° |
| N2 | CG | CB | H7 | 179.6° | 180.0° |
| N2 | CG | CD | H8 | 179.9° | 179.5° |
| N | C1 | N2 | H5 | 180.0° | 179.0° |
| N | C1 | N2 | C | 179.5° | 179.1° |
| C1 | N | CD | H8 | 179.9° | 179.1° |
| C5 | C3 | C | N2 | 0.4° | 0.0° |
| C5 | C3 | C | C4 | 179.9° | 180.0° |
| C5 | C3 | C4 | H1 | 90.0° | 0.1° |
| C5 | C3 | C4 | H2 | 150.0° | 120.0° |
| C5 | C3 | C4 | H3 | 30.0° | 120.1° |
| C5 | C3 | C | H6 | 179.7° | 179.9° |
| C3 | C5 | CB | H7 | 179.7° | 179.4° |
| C1 | N2 | C | C3 | 179.1° | 179.9° |
| C1 | N2 | C | H6 | 0.9° | 0.2° |
| N2 | C | C3 | H6 | 180.0° | 179.9° |
| N2 | C | C3 | C4 | 179.7° | 179.9° |
| C | N2 | C1 | H5 | 0.5° | 0.1° |
| C | C3 | C4 | H1 | 89.9° | 179.9° |
| C | C3 | C4 | H2 | 30.1° | 60.0° |
| C | C3 | C4 | H3 | 150.1° | 60.0° |
| C | C3 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.1° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C5 | H4 | 0.0° | 0.0° |
| C4 | C3 | C | H6 | 0.2° | 0.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | CB | H7 | 0.3° | 0.3° |
