K3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.46Å | |
| C4 | C3 | doub | 1.35Å | 1.45Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.32Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.42Å | |
| O | C1 | doub | 1.21Å | 1.24Å | |
| N | C1 | sing | 1.35Å | 1.39Å | |
| C1 | C | sing | 1.51Å | 1.55Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 130.4° | 126.0° |
| C5 | C4 | N1 | 119.0° | 126.1° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.4° | 109.5° |
| C3 | C4 | N1 | 110.6° | 107.9° |
| C4 | C3 | C2 | 103.2° | 107.9° |
| C4 | C3 | H9 | 128.4° | 126.1° |
| C4 | N1 | N2 | 106.4° | 108.1° |
| C4 | N1 | H1 | 126.8° | 126.0° |
| C3 | C2 | N2 | 105.7° | 108.0° |
| C3 | C2 | N | 137.6° | 126.0° |
| C2 | C3 | H9 | 128.4° | 126.0° |
| N1 | N2 | C2 | 114.2° | 108.2° |
| N2 | N1 | H1 | 126.8° | 126.0° |
| N2 | C2 | N | 116.6° | 126.0° |
| C2 | N | C1 | 123.5° | 120.0° |
| C2 | N | H5 | 118.3° | 120.0° |
| O | C1 | N | 121.2° | 120.0° |
| O | C1 | C | 125.0° | 120.0° |
| N | C1 | C | 113.7° | 120.0° |
| C1 | N | H5 | 118.2° | 120.0° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H2 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | N1 | 179.2° | 180.0° |
| C5 | C4 | C3 | C2 | 179.2° | 180.0° |
| C5 | C4 | N1 | N2 | 178.8° | 180.0° |
| C5 | C4 | N1 | H1 | 1.2° | 0.2° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | H9 | 0.8° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C3 | C4 | N1 | N2 | 0.4° | 0.0° |
| C4 | C3 | C2 | N2 | 0.4° | 0.0° |
| C4 | C3 | C2 | N | 176.7° | 180.0° |
| C3 | C4 | N1 | H1 | 179.5° | 179.8° |
| C3 | C4 | C5 | H2 | 90.5° | 90.0° |
| C3 | C4 | C5 | H3 | 149.5° | 150.0° |
| C3 | C4 | C5 | H4 | 29.4° | 30.0° |
| N1 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | N1 | N2 | H1 | 180.0° | 179.8° |
| C4 | N1 | N2 | C2 | 0.7° | 0.0° |
| N1 | C4 | C5 | H2 | 90.4° | 90.0° |
| N1 | C4 | C5 | H3 | 29.6° | 30.0° |
| N1 | C4 | C5 | H4 | 149.7° | 150.0° |
| N1 | C4 | C3 | H9 | 180.0° | 180.0° |
| C3 | C2 | N2 | N1 | 0.7° | 0.0° |
| C3 | C2 | N2 | N | 177.8° | 180.0° |
| C3 | C2 | N | C1 | 12.9° | 0.0° |
| C3 | C2 | N | H5 | 167.1° | 180.0° |
| N1 | N2 | C2 | N | 177.1° | 180.0° |
| N2 | C2 | N | C1 | 170.2° | 180.0° |
| C2 | N2 | N1 | H1 | 179.2° | 179.8° |
| N2 | C2 | N | H5 | 9.8° | 0.0° |
| N2 | C2 | C3 | H9 | 179.5° | 180.0° |
| C2 | N | C1 | O | 1.6° | 0.0° |
| C2 | N | C1 | H5 | 180.0° | 180.0° |
| C2 | N | C1 | C | 179.6° | 180.0° |
| N | C2 | C3 | H9 | 3.4° | 0.0° |
| O | C1 | N | C | 178.7° | 180.0° |
| O | C1 | N | H5 | 178.4° | 180.0° |
| O | C1 | C | H6 | 0.0° | 180.0° |
| O | C1 | C | H7 | 120.0° | 60.0° |
| O | C1 | C | H8 | 120.0° | 60.0° |
| N | C1 | C | H6 | 178.7° | 0.0° |
| N | C1 | C | H7 | 58.7° | 120.0° |
| N | C1 | C | H8 | 61.3° | 120.0° |
| C | C1 | N | H5 | 0.3° | 0.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
