PHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N2 | sing | 1.35Å | 1.30Å | |
| C1 | N1 | sing | 1.35Å | 1.43Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 119.5° | 120.0° |
| O1 | C1 | N1 | 122.0° | 120.0° |
| N2 | C1 | N1 | 118.5° | 120.0° |
| C1 | N2 | HN2 | 120.0° | 120.0° |
| C1 | N2 | HN2A | 120.0° | 120.0° |
| C1 | N1 | C2 | 125.0° | 120.0° |
| C1 | N1 | HN1 | 117.5° | 120.0° |
| C3 | C2 | N1 | 121.8° | 120.1° |
| C3 | C2 | C4 | 119.5° | 119.8° |
| C2 | C3 | C6 | 119.5° | 119.9° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| N1 | C2 | C4 | 118.6° | 120.0° |
| C2 | N1 | HN1 | 117.5° | 120.0° |
| C2 | C4 | C5 | 121.1° | 119.9° |
| C2 | C4 | H4 | 119.5° | 120.0° |
| C6 | C3 | H3 | 120.3° | 120.1° |
| C3 | C6 | C7 | 120.8° | 120.1° |
| C3 | C6 | H6 | 119.6° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C7 | 119.3° | 120.1° |
| C4 | C5 | H5 | 120.4° | 119.9° |
| C7 | C5 | H5 | 120.4° | 120.0° |
| C5 | C7 | C6 | 119.8° | 120.1° |
| C5 | C7 | H7 | 120.1° | 119.9° |
| C7 | C6 | H6 | 119.6° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| HN2 | N2 | HN2A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | N1 | 179.9° | 179.7° |
| O1 | C1 | N1 | C2 | 0.4° | 4.9° |
| O1 | C1 | N1 | HN1 | 179.6° | 175.0° |
| O1 | C1 | N2 | HN2 | 0.0° | 179.7° |
| O1 | C1 | N2 | HN2A | 180.0° | 0.3° |
| N2 | C1 | N1 | C2 | 179.7° | 175.4° |
| N2 | C1 | N1 | HN1 | 0.3° | 4.7° |
| C1 | N2 | HN2 | HN2A | 179.9° | 180.0° |
| C1 | N1 | C2 | C3 | 11.8° | 35.3° |
| C1 | N1 | C2 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C4 | 168.4° | 144.9° |
| N1 | C1 | N2 | HN2 | 179.9° | 0.0° |
| N1 | C1 | N2 | HN2A | 0.1° | 180.0° |
| C3 | C2 | N1 | C4 | 179.8° | 179.8° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C3 | C2 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C4 | H4 | 179.7° | 180.0° |
| C2 | C3 | C6 | C7 | 0.0° | 0.0° |
| C2 | C3 | C6 | H6 | 180.0° | 180.0° |
| C3 | C2 | N1 | HN1 | 168.2° | 144.6° |
| N1 | C2 | C3 | C6 | 179.9° | 179.8° |
| N1 | C2 | C3 | H3 | 0.1° | 0.2° |
| N1 | C2 | C4 | C5 | 179.9° | 179.8° |
| N1 | C2 | C4 | H4 | 0.1° | 0.2° |
| C4 | C2 | C3 | C6 | 0.3° | 0.0° |
| C4 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C4 | C5 | C7 | 0.1° | 0.0° |
| C2 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C2 | N1 | HN1 | 11.5° | 35.1° |
| C3 | C6 | C7 | C5 | 0.2° | 0.1° |
| C3 | C6 | C7 | H6 | 180.0° | 180.0° |
| C3 | C6 | C7 | H7 | 179.8° | 180.0° |
| H3 | C3 | C6 | C7 | 180.0° | 180.0° |
| H3 | C3 | C6 | H6 | 0.0° | 0.0° |
| C4 | C5 | C7 | H5 | 180.0° | 179.9° |
| C4 | C5 | C7 | C6 | 0.1° | 0.1° |
| C4 | C5 | C7 | H7 | 179.9° | 180.0° |
| H4 | C4 | C5 | C7 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C7 | C6 | H7 | 180.0° | 180.0° |
| C5 | C7 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C7 | C6 | 179.9° | 180.0° |
| H5 | C5 | C7 | H7 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
