PHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.35Å | |
| N | C1 | sing | 1.40Å | 1.35Å | |
| N | H | sing | 0.97Å | 1.02Å | |
| C | O | sing | 1.35Å | 1.34Å | |
| C | OXT | doub | 1.21Å | 1.26Å | |
| O | N2 | sing | 1.30Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.02Å | |
| N2 | H22 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 125.6° | 120.0° |
| C | N | H | 117.2° | 119.9° |
| N | C | O | 117.0° | 120.0° |
| N | C | OXT | 122.7° | 119.9° |
| C1 | N | H | 117.1° | 120.1° |
| N | C1 | C2 | 118.1° | 120.1° |
| N | C1 | C6 | 122.0° | 120.0° |
| O | C | OXT | 119.8° | 120.0° |
| C | O | N2 | 110.6° | 120.1° |
| O | N2 | H21 | 128.1° | 106.9° |
| O | N2 | H22 | 128.0° | 106.8° |
| C2 | C1 | C6 | 119.6° | 119.9° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C1 | C6 | C5 | 119.6° | 119.9° |
| C1 | C6 | H6 | 120.2° | 120.1° |
| C3 | C2 | H2 | 119.7° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| H21 | N2 | H22 | 80.0° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H | 180.0° | 180.0° |
| N | C | O | OXT | 172.6° | 180.0° |
| N | C | O | N2 | 171.0° | 180.0° |
| C | N | C1 | C2 | 175.2° | 37.3° |
| C | N | C1 | C6 | 1.7° | 143.0° |
| C1 | N | C | O | 174.9° | 174.2° |
| C1 | N | C | OXT | 12.8° | 5.9° |
| N | C1 | C2 | C6 | 173.7° | 179.7° |
| N | C1 | C2 | C3 | 172.6° | 180.0° |
| N | C1 | C2 | H2 | 7.4° | 0.1° |
| N | C1 | C6 | C5 | 171.9° | 179.7° |
| N | C1 | C6 | H6 | 8.1° | 0.3° |
| H | N | C | O | 5.1° | 5.8° |
| H | N | C | OXT | 167.2° | 174.2° |
| H | N | C1 | C2 | 4.8° | 142.7° |
| H | N | C1 | C6 | 178.3° | 37.0° |
| C | O | N2 | H21 | 104.9° | 180.0° |
| C | O | N2 | H22 | 145.7° | 66.1° |
| OXT | C | O | N2 | 16.5° | 0.0° |
| O | N2 | H21 | H22 | 131.0° | 113.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 1.5° | 0.6° |
| C2 | C1 | C6 | H6 | 178.5° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.3° |
| C6 | C1 | C2 | H2 | 178.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.9° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.1° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 179.9° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.7° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.9° | 0.3° |
