HFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA | CA | sing | 1.43Å | 1.44Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| CA | C | sing | 1.51Å | 1.58Å | |
| CA | CB | sing | 1.53Å | 1.58Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | doub | 1.38Å | 1.42Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.42Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.38Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.38Å | 1.43Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | OA | HOA | 108.3° | 106.8° |
| OA | CA | C | 108.3° | 109.4° |
| OA | CA | CB | 101.8° | 109.5° |
| OA | CA | HA | 120.8° | 109.4° |
| C | CA | CB | 122.7° | 109.5° |
| C | CA | HA | 99.0° | 109.5° |
| CA | C | O | 118.2° | 120.1° |
| CA | C | OXT | 116.1° | 120.0° |
| CB | CA | HA | 105.8° | 109.5° |
| CA | CB | CG | 110.2° | 109.5° |
| CA | CB | HB1 | 111.9° | 109.5° |
| CA | CB | HB2 | 111.9° | 109.5° |
| O | C | OXT | 125.3° | 119.9° |
| C | OXT | HXT | 116.1° | 120.0° |
| CG | CB | HB1 | 111.9° | 109.4° |
| CG | CB | HB2 | 111.9° | 109.5° |
| CB | CG | CD1 | 119.8° | 120.1° |
| CB | CG | CD2 | 118.9° | 120.0° |
| HB1 | CB | HB2 | 98.5° | 109.4° |
| CD1 | CG | CD2 | 121.0° | 120.0° |
| CG | CD1 | CE1 | 119.1° | 120.0° |
| CG | CD1 | HD1 | 120.7° | 120.0° |
| CG | CD2 | CE2 | 119.5° | 120.0° |
| CG | CD2 | HD2 | 121.1° | 120.1° |
| CE1 | CD1 | HD1 | 120.2° | 120.0° |
| CD1 | CE1 | CZ | 120.1° | 120.0° |
| CD1 | CE1 | HE1 | 119.9° | 120.0° |
| CE2 | CD2 | HD2 | 119.4° | 119.9° |
| CD2 | CE2 | CZ | 119.7° | 120.0° |
| CD2 | CE2 | HE2 | 119.1° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.1° |
| CE1 | CZ | CE2 | 120.5° | 120.0° |
| CE1 | CZ | HZ | 119.2° | 119.9° |
| CZ | CE2 | HE2 | 121.2° | 120.0° |
| CE2 | CZ | HZ | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA | CA | C | CB | 117.9° | 120.0° |
| OA | CA | C | HA | 126.8° | 119.9° |
| OA | CA | CB | HA | 127.1° | 120.0° |
| OA | CA | C | O | 59.4° | 0.1° |
| OA | CA | C | OXT | 127.7° | 179.9° |
| OA | CA | CB | CG | 170.8° | 60.0° |
| OA | CA | CB | HB1 | 63.9° | 60.0° |
| OA | CA | CB | HB2 | 45.6° | 180.0° |
| HOA | OA | CA | C | 179.9° | 59.9° |
| HOA | OA | CA | CB | 49.4° | 60.0° |
| HOA | OA | CA | HA | 67.2° | 179.9° |
| C | CA | CB | HA | 111.9° | 120.1° |
| CA | C | O | OXT | 172.2° | 179.9° |
| C | CA | CB | CG | 49.8° | 179.9° |
| C | CA | CB | HB1 | 175.1° | 59.9° |
| C | CA | CB | HB2 | 75.4° | 60.1° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| CB | CA | C | O | 58.5° | 120.0° |
| CB | CA | C | OXT | 114.4° | 60.1° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 117.8° | 120.0° |
| CA | CB | CG | CD1 | 96.1° | 90.0° |
| CA | CB | CG | CD2 | 90.0° | 90.3° |
| HA | CA | C | O | 173.9° | 119.9° |
| HA | CA | C | OXT | 0.9° | 60.0° |
| HA | CA | CB | CG | 62.1° | 60.0° |
| HA | CA | CB | HB1 | 63.2° | 180.0° |
| HA | CA | CB | HB2 | 172.7° | 60.0° |
| O | C | OXT | HXT | 7.7° | 0.1° |
| CG | CB | HB1 | HB2 | 117.8° | 120.0° |
| CB | CG | CD1 | CD2 | 173.7° | 179.7° |
| CB | CG | CD1 | CE1 | 172.0° | 180.0° |
| CB | CG | CD1 | HD1 | 8.0° | 0.0° |
| CB | CG | CD2 | CE2 | 173.3° | 179.8° |
| CB | CG | CD2 | HD2 | 6.7° | 0.2° |
| HB1 | CB | CG | CD1 | 29.2° | 30.0° |
| HB1 | CB | CG | CD2 | 144.7° | 149.7° |
| HB2 | CB | CG | CD1 | 138.6° | 150.0° |
| HB2 | CB | CG | CD2 | 35.2° | 29.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.5° | 0.5° |
| CD1 | CG | CD2 | HD2 | 179.5° | 180.0° |
| CG | CD1 | CE1 | CZ | 2.0° | 0.0° |
| CG | CD1 | CE1 | HE1 | 178.0° | 179.9° |
| CD2 | CG | CD1 | CE1 | 1.8° | 0.3° |
| CD2 | CG | CD1 | HD1 | 178.3° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG | CD2 | CE2 | CZ | 0.6° | 0.4° |
| CG | CD2 | CE2 | HE2 | 179.4° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.9° | 0.0° |
| CD1 | CE1 | CZ | HZ | 179.1° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 178.1° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 1.9° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.4° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | HZ | 179.6° | 179.9° |
| HD2 | CD2 | CE2 | CZ | 179.4° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.6° | 0.1° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 179.9° |
| HE1 | CE1 | CZ | CE2 | 179.1° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.9° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.4° | 0.0° |
