KAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | OXT | sing | 1.43Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | N5 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| N5 | HN51 | sing | 1.01Å | 1.02Å | |
| N5 | HN52 | sing | 1.01Å | 1.02Å | |
| C6 | HC1 | sing | 1.09Å | 1.12Å | |
| C6 | HC2 | sing | 1.09Å | 1.12Å | |
| C6 | HC3 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | HC31 | sing | 1.09Å | 1.12Å | |
| C3 | HC32 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C1 | OH1 | doub | 1.21Å | 1.25Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.3° | 109.5° |
| C5 | C4 | OXT | 107.6° | 109.5° |
| C5 | C4 | H4 | 105.3° | 109.4° |
| C4 | C5 | N5 | 112.1° | 109.5° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C4 | C5 | H5 | 107.3° | 109.5° |
| C3 | C4 | OXT | 111.4° | 109.5° |
| C3 | C4 | H4 | 100.9° | 109.5° |
| C4 | C3 | C2 | 118.0° | 109.5° |
| C4 | C3 | HC31 | 109.1° | 109.5° |
| C4 | C3 | HC32 | 109.1° | 109.5° |
| OXT | C4 | H4 | 113.1° | 109.5° |
| C4 | OXT | HXT | 107.6° | 106.8° |
| N5 | C5 | C6 | 111.6° | 109.5° |
| N5 | C5 | H5 | 107.3° | 109.4° |
| C5 | N5 | HN51 | 112.1° | 106.7° |
| C5 | N5 | HN52 | 111.3° | 106.7° |
| C6 | C5 | H5 | 107.3° | 109.4° |
| C5 | C6 | HC1 | 111.0° | 109.6° |
| C5 | C6 | HC2 | 111.7° | 109.5° |
| C5 | C6 | HC3 | 111.7° | 109.5° |
| HN51 | N5 | HN52 | 111.3° | 106.6° |
| HC1 | C6 | HC2 | 111.6° | 109.5° |
| HC1 | C6 | HC3 | 111.6° | 109.4° |
| HC2 | C6 | HC3 | 98.7° | 109.4° |
| C2 | C3 | HC31 | 109.2° | 109.4° |
| C2 | C3 | HC32 | 109.1° | 109.5° |
| C3 | C2 | C1 | 115.8° | 109.6° |
| C3 | C2 | HC21 | 109.9° | 109.5° |
| C3 | C2 | HC22 | 109.9° | 109.5° |
| HC31 | C3 | HC32 | 100.9° | 109.4° |
| C1 | C2 | HC21 | 109.9° | 109.5° |
| C1 | C2 | HC22 | 109.9° | 109.4° |
| C2 | C1 | O1 | 122.0° | 120.1° |
| C2 | C1 | OH1 | 119.2° | 120.0° |
| HC21 | C2 | HC22 | 100.3° | 109.4° |
| O1 | C1 | OH1 | 118.8° | 120.0° |
| C1 | O1 | H1 | 122.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | OXT | 125.4° | 120.0° |
| C5 | C4 | C3 | H4 | 114.2° | 120.0° |
| C5 | C4 | OXT | H4 | 115.9° | 119.9° |
| C4 | C5 | N5 | C6 | 125.2° | 120.1° |
| C4 | C5 | N5 | H5 | 117.6° | 120.0° |
| C4 | C5 | C6 | H5 | 116.9° | 120.0° |
| C4 | C5 | N5 | HN51 | 180.0° | 60.0° |
| C4 | C5 | N5 | HN52 | 54.7° | 53.7° |
| C4 | C5 | C6 | HC1 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC2 | 54.8° | 60.0° |
| C4 | C5 | C6 | HC3 | 54.7° | 59.9° |
| C5 | C4 | C3 | C2 | 126.4° | 180.0° |
| C5 | C4 | C3 | HC31 | 108.3° | 60.0° |
| C5 | C4 | C3 | HC32 | 1.1° | 60.0° |
| C5 | C4 | OXT | HXT | 180.0° | 60.1° |
| C3 | C4 | OXT | H4 | 112.9° | 120.0° |
| C3 | C4 | C5 | N5 | 69.8° | 60.0° |
| C3 | C4 | C5 | C6 | 55.7° | 180.0° |
| C3 | C4 | C5 | H5 | 172.6° | 60.0° |
| C4 | C3 | C2 | HC31 | 125.3° | 120.0° |
| C4 | C3 | C2 | HC32 | 125.3° | 120.1° |
| C4 | C3 | HC31 | HC32 | 114.9° | 120.0° |
| C4 | C3 | C2 | C1 | 137.9° | 180.0° |
| C4 | C3 | C2 | HC21 | 96.9° | 60.0° |
| C4 | C3 | C2 | HC22 | 12.6° | 60.0° |
| C3 | C4 | OXT | HXT | 48.8° | 60.0° |
| OXT | C4 | C5 | N5 | 162.9° | 60.1° |
| OXT | C4 | C5 | C6 | 71.6° | 60.0° |
| OXT | C4 | C5 | H5 | 45.3° | 179.9° |
| OXT | C4 | C3 | C2 | 108.1° | 60.0° |
| OXT | C4 | C3 | HC31 | 17.1° | 180.0° |
| OXT | C4 | C3 | HC32 | 126.6° | 60.1° |
| H4 | C4 | C5 | N5 | 42.0° | 179.9° |
| H4 | C4 | C5 | C6 | 167.4° | 60.0° |
| H4 | C4 | C5 | H5 | 75.6° | 60.0° |
| H4 | C4 | C3 | C2 | 12.2° | 60.0° |
| H4 | C4 | C3 | HC31 | 137.5° | 60.0° |
| H4 | C4 | C3 | HC32 | 113.0° | 179.9° |
| H4 | C4 | OXT | HXT | 64.1° | 180.0° |
| N5 | C5 | C6 | H5 | 117.3° | 120.0° |
| C5 | N5 | HN51 | HN52 | 125.3° | 113.8° |
| N5 | C5 | C6 | HC1 | 54.2° | 60.0° |
| N5 | C5 | C6 | HC2 | 71.0° | 180.0° |
| N5 | C5 | C6 | HC3 | 179.5° | 60.1° |
| C6 | C5 | N5 | HN51 | 54.8° | 60.0° |
| C6 | C5 | N5 | HN52 | 179.9° | 173.8° |
| C5 | C6 | HC1 | HC2 | 125.3° | 120.0° |
| C5 | C6 | HC1 | HC3 | 125.3° | 120.1° |
| C5 | C6 | HC2 | HC3 | 117.6° | 120.0° |
| H5 | C5 | N5 | HN51 | 62.5° | 180.0° |
| H5 | C5 | N5 | HN52 | 62.8° | 66.3° |
| H5 | C5 | C6 | HC1 | 63.1° | 60.0° |
| H5 | C5 | C6 | HC2 | 171.7° | 60.0° |
| H5 | C5 | C6 | HC3 | 62.2° | 180.0° |
| HC1 | C6 | HC2 | HC3 | 117.5° | 119.9° |
| C2 | C3 | HC31 | HC32 | 114.9° | 120.0° |
| C3 | C2 | C1 | HC21 | 125.3° | 120.0° |
| C3 | C2 | C1 | HC22 | 125.3° | 120.0° |
| C3 | C2 | HC21 | HC22 | 115.7° | 120.0° |
| C3 | C2 | C1 | O1 | 149.8° | 180.0° |
| C3 | C2 | C1 | OH1 | 30.3° | 0.0° |
| HC31 | C3 | C2 | C1 | 12.6° | 60.0° |
| HC31 | C3 | C2 | HC21 | 137.9° | 180.0° |
| HC31 | C3 | C2 | HC22 | 112.6° | 60.1° |
| HC32 | C3 | C2 | C1 | 96.8° | 59.9° |
| HC32 | C3 | C2 | HC21 | 28.4° | 60.1° |
| HC32 | C3 | C2 | HC22 | 137.9° | 180.0° |
| C1 | C2 | HC21 | HC22 | 115.7° | 119.9° |
| C2 | C1 | O1 | OH1 | 179.9° | 180.0° |
| C2 | C1 | O1 | H1 | 179.9° | 180.0° |
| HC21 | C2 | C1 | O1 | 24.6° | 60.0° |
| HC21 | C2 | C1 | OH1 | 155.6° | 120.0° |
| HC22 | C2 | C1 | O1 | 84.9° | 60.0° |
| HC22 | C2 | C1 | OH1 | 95.0° | 120.1° |
| OH1 | C1 | O1 | H1 | 0.1° | 0.0° |
