PHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB | CG | sing | 1.51Å | 1.50Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | H1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | H5 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | H2 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | H4 | sing | 1.08Å | 1.08Å | |
| CZ | H3 | sing | 1.08Å | 1.08Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C1 | CL | sing | 1.80Å | 1.78Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C | CA | sing | 1.53Å | 1.52Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| CA | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG | CB | CA | 113.7° | 109.5° |
| CG | CB | H6 | 107.1° | 109.5° |
| CG | CB | H7 | 108.1° | 109.5° |
| CB | CG | CD1 | 120.4° | 120.0° |
| CB | CG | CD2 | 120.7° | 120.0° |
| CA | CB | H6 | 107.1° | 109.5° |
| CA | CB | H7 | 108.1° | 109.4° |
| CB | CA | C | 109.7° | 109.5° |
| CB | CA | N | 110.1° | 109.4° |
| CB | CA | H8 | 109.0° | 109.5° |
| H6 | CB | H7 | 112.8° | 109.5° |
| CD1 | CG | CD2 | 118.9° | 120.0° |
| CG | CD1 | CE1 | 120.8° | 120.0° |
| CG | CD1 | H1 | 119.6° | 119.9° |
| CG | CD2 | CE2 | 120.9° | 120.0° |
| CG | CD2 | H5 | 119.6° | 120.0° |
| CE1 | CD1 | H1 | 119.6° | 120.1° |
| CD1 | CE1 | CZ | 119.8° | 120.0° |
| CD1 | CE1 | H2 | 120.1° | 120.0° |
| CE2 | CD2 | H5 | 119.5° | 120.0° |
| CD2 | CE2 | CZ | 119.7° | 120.0° |
| CD2 | CE2 | H4 | 120.1° | 120.0° |
| CZ | CE1 | H2 | 120.1° | 120.0° |
| CE1 | CZ | CE2 | 119.9° | 120.0° |
| CE1 | CZ | H3 | 120.1° | 120.0° |
| CZ | CE2 | H4 | 120.1° | 120.0° |
| CE2 | CZ | H3 | 120.1° | 120.0° |
| C | O | H9 | 109.5° | 106.9° |
| O | C | C1 | 110.6° | 109.5° |
| O | C | CA | 111.5° | 109.5° |
| O | C | H | 105.7° | 109.5° |
| CL | C1 | C | 115.1° | 109.5° |
| CL | C1 | H11 | 106.4° | 109.5° |
| CL | C1 | H12 | 107.7° | 109.4° |
| C | C1 | H11 | 106.4° | 109.5° |
| C | C1 | H12 | 107.6° | 109.5° |
| C1 | C | CA | 104.0° | 109.5° |
| C1 | C | H | 113.0° | 109.5° |
| H11 | C1 | H12 | 113.9° | 109.5° |
| CA | C | H | 112.1° | 109.5° |
| C | CA | N | 109.9° | 109.5° |
| C | CA | H8 | 109.3° | 109.5° |
| CA | N | H13 | 109.5° | 106.7° |
| CA | N | H14 | 109.5° | 106.7° |
| N | CA | H8 | 108.8° | 109.5° |
| H13 | N | H14 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG | CB | CA | H6 | 118.1° | 120.0° |
| CG | CB | CA | H7 | 120.0° | 120.0° |
| CG | CB | H6 | H7 | 118.8° | 120.0° |
| CB | CG | CD1 | CD2 | 179.0° | 179.7° |
| CB | CG | CD1 | CE1 | 178.7° | 180.0° |
| CB | CG | CD1 | H1 | 1.3° | 0.0° |
| CB | CG | CD2 | CE2 | 178.7° | 179.8° |
| CB | CG | CD2 | H5 | 1.3° | 0.2° |
| CG | CB | CA | C | 175.6° | 175.0° |
| CG | CB | CA | N | 63.3° | 65.0° |
| CG | CB | CA | H8 | 56.0° | 55.0° |
| CA | CB | H6 | H7 | 118.8° | 119.9° |
| CA | CB | CG | CD1 | 55.4° | 90.0° |
| CA | CB | CG | CD2 | 125.7° | 90.2° |
| CB | CA | C | O | 57.2° | 60.0° |
| CB | CA | C | C1 | 176.5° | 180.0° |
| CB | CA | C | N | 121.2° | 119.9° |
| CB | CA | C | H8 | 119.5° | 120.0° |
| CB | CA | C | H | 61.1° | 60.0° |
| CB | CA | N | H8 | 119.4° | 120.0° |
| CB | CA | N | H13 | 132.9° | 173.8° |
| CB | CA | N | H14 | 12.9° | 60.0° |
| H6 | CB | CG | CD1 | 173.5° | 30.0° |
| H6 | CB | CG | CD2 | 7.5° | 149.7° |
| H6 | CB | CA | C | 66.3° | 64.9° |
| H6 | CB | CA | N | 54.8° | 55.1° |
| H6 | CB | CA | H8 | 174.1° | 175.0° |
| H7 | CB | CG | CD1 | 64.6° | 150.0° |
| H7 | CB | CG | CD2 | 114.3° | 29.7° |
| H7 | CB | CA | C | 55.6° | 55.0° |
| H7 | CB | CA | N | 176.7° | 175.0° |
| H7 | CB | CA | H8 | 64.0° | 65.0° |
| CG | CD1 | CE1 | H1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.3° | 0.5° |
| CD1 | CG | CD2 | H5 | 179.7° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CG | CD1 | CE1 | H2 | 179.9° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.2° | 0.2° |
| CD2 | CG | CD1 | H1 | 179.8° | 179.7° |
| CG | CD2 | CE2 | H5 | 180.0° | 179.6° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.4° |
| CG | CD2 | CE2 | H4 | 179.7° | 179.8° |
| CD1 | CE1 | CZ | H2 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | H3 | 179.9° | 179.9° |
| H1 | CD1 | CE1 | CZ | 179.9° | 180.0° |
| H1 | CD1 | CE1 | H2 | 0.1° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.2° |
| CD2 | CE2 | CZ | H4 | 180.0° | 179.8° |
| CD2 | CE2 | CZ | H3 | 179.9° | 179.8° |
| H5 | CD2 | CE2 | CZ | 179.7° | 179.9° |
| H5 | CD2 | CE2 | H4 | 0.3° | 0.2° |
| CE1 | CZ | CE2 | H3 | 180.0° | 180.0° |
| CE1 | CZ | CE2 | H4 | 179.8° | 180.0° |
| H2 | CE1 | CZ | CE2 | 179.9° | 180.0° |
| H2 | CE1 | CZ | H3 | 0.1° | 0.0° |
| H4 | CE2 | CZ | H3 | 0.1° | 0.1° |
| O | C | C1 | CL | 60.4° | 65.0° |
| O | C | C1 | CA | 119.9° | 120.0° |
| O | C | C1 | H | 118.3° | 120.0° |
| O | C | C1 | H11 | 177.9° | 55.0° |
| O | C | C1 | H12 | 59.6° | 175.0° |
| O | C | CA | H | 118.3° | 120.0° |
| O | C | CA | N | 64.0° | 60.0° |
| O | C | CA | H8 | 176.7° | 180.0° |
| H9 | O | C | C1 | 160.3° | 60.0° |
| H9 | O | C | CA | 45.1° | 59.9° |
| H9 | O | C | H | 77.0° | 179.9° |
| CL | C1 | C | H11 | 117.5° | 120.0° |
| CL | C1 | C | H12 | 120.0° | 120.0° |
| CL | C1 | H11 | H12 | 118.4° | 119.9° |
| CL | C1 | C | CA | 179.7° | 174.9° |
| CL | C1 | C | H | 57.9° | 55.0° |
| C | C1 | H11 | H12 | 118.4° | 120.0° |
| C1 | C | CA | H | 122.4° | 120.0° |
| C1 | C | CA | N | 55.3° | 60.0° |
| C1 | C | CA | H8 | 64.0° | 60.0° |
| H11 | C1 | C | CA | 62.2° | 65.0° |
| H11 | C1 | C | H | 59.6° | 175.0° |
| H12 | C1 | C | CA | 60.3° | 55.0° |
| H12 | C1 | C | H | 177.9° | 65.0° |
| C | CA | N | H8 | 119.6° | 120.1° |
| C | CA | N | H13 | 106.1° | 53.8° |
| C | CA | N | H14 | 133.8° | 60.0° |
| H | C | CA | N | 177.7° | 180.0° |
| H | C | CA | H8 | 58.4° | 60.0° |
| CA | N | H13 | H14 | 120.0° | 113.8° |
| H13 | N | CA | H8 | 13.5° | 66.3° |
| H14 | N | CA | H8 | 106.5° | 180.0° |
