HPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.40Å | |
| N1 | C6 | sing | 1.39Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C4 | sing | 1.47Å | 1.40Å | |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | sing | 1.43Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.32Å | 1.33Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.8° | 123.4° |
| C2 | N1 | H1 | 107.5° | 118.3° |
| N1 | C2 | O2 | 126.5° | 119.1° |
| N1 | C2 | N3 | 114.1° | 121.7° |
| C6 | N1 | H1 | 107.4° | 118.3° |
| N1 | C6 | C5 | 120.2° | 121.2° |
| N1 | C6 | H6 | 124.5° | 119.4° |
| O2 | C2 | N3 | 119.4° | 119.2° |
| C2 | N3 | C4 | 126.0° | 118.4° |
| C2 | N3 | H3 | 115.6° | 120.8° |
| C4 | N3 | H3 | 118.4° | 120.8° |
| N3 | C4 | O4 | 103.7° | 107.9° |
| N3 | C4 | C5 | 118.1° | 117.1° |
| N3 | C4 | H4 | 105.3° | 107.9° |
| O4 | C4 | C5 | 100.3° | 107.9° |
| O4 | C4 | H4 | 121.8° | 107.7° |
| C4 | O4 | HO4 | 103.8° | 106.8° |
| C5 | C4 | H4 | 108.5° | 108.0° |
| C4 | C5 | C6 | 118.8° | 118.2° |
| C4 | C5 | H5 | 124.6° | 120.9° |
| C6 | C5 | H5 | 116.6° | 121.0° |
| C5 | C6 | H6 | 115.3° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 125.3° | 179.9° |
| N1 | C2 | O2 | N3 | 179.9° | 179.8° |
| N1 | C2 | N3 | C4 | 0.6° | 0.1° |
| N1 | C2 | N3 | H3 | 179.4° | 179.9° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | H6 | 179.5° | 180.0° |
| C6 | N1 | C2 | O2 | 179.8° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | N1 | C2 | O2 | 54.6° | 0.1° |
| H1 | N1 | C2 | N3 | 125.5° | 180.0° |
| H1 | N1 | C6 | C5 | 125.8° | 179.9° |
| H1 | N1 | C6 | H6 | 54.2° | 0.1° |
| O2 | C2 | N3 | C4 | 179.3° | 179.9° |
| O2 | C2 | N3 | H3 | 0.6° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 108.7° | 122.0° |
| C2 | N3 | C4 | C5 | 1.1° | 0.0° |
| C2 | N3 | C4 | H4 | 122.3° | 121.9° |
| N3 | C4 | O4 | C5 | 122.5° | 127.5° |
| N3 | C4 | O4 | H4 | 118.1° | 116.2° |
| N3 | C4 | C5 | H4 | 119.5° | 122.0° |
| N3 | C4 | O4 | HO4 | 180.0° | 176.2° |
| N3 | C4 | C5 | C6 | 0.7° | 0.1° |
| N3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | N3 | C4 | O4 | 71.3° | 58.0° |
| H3 | N3 | C4 | C5 | 178.9° | 180.0° |
| H3 | N3 | C4 | H4 | 57.7° | 58.0° |
| O4 | C4 | C5 | H4 | 128.7° | 116.2° |
| O4 | C4 | C5 | C6 | 111.0° | 122.0° |
| O4 | C4 | C5 | H5 | 69.0° | 58.1° |
| C5 | C4 | O4 | HO4 | 57.5° | 56.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| H4 | C4 | O4 | HO4 | 61.9° | 60.0° |
| H4 | C4 | C5 | C6 | 120.2° | 121.8° |
| H4 | C4 | C5 | H5 | 59.8° | 58.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
