TDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | CA | sing | 1.47Å | 1.50Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.51Å | 1.54Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.38Å | 1.42Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CZ | C13 | sing | 1.51Å | 1.48Å | |
| CZ | CE1 | doub | 1.38Å | 1.42Å | Aromatic |
| CZ | CE2 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | F19 | sing | 1.40Å | 1.34Å | |
| C13 | F20 | sing | 1.40Å | 1.28Å | |
| C13 | F21 | sing | 1.40Å | 1.35Å | |
| CD1 | CE1 | sing | 1.38Å | 1.42Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 117.1° | 119.9° |
| O | C | OXT | 121.4° | 120.0° |
| CA | C | OXT | 121.4° | 120.0° |
| C | CA | N | 108.4° | 109.5° |
| C | CA | CB | 112.0° | 109.5° |
| C | CA | HA | 107.7° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | CB | 106.8° | 109.5° |
| N | CA | HA | 112.8° | 109.5° |
| H | N | H2 | 109.5° | 111.1° |
| CB | CA | HA | 109.3° | 109.4° |
| CA | CB | CG | 115.5° | 109.5° |
| CA | CB | HB | 107.5° | 109.5° |
| CA | CB | HBA | 107.5° | 109.5° |
| CG | CB | HB | 107.5° | 109.4° |
| CG | CB | HBA | 107.5° | 109.5° |
| CB | CG | CD1 | 117.7° | 120.0° |
| CB | CG | CD2 | 120.4° | 120.0° |
| HB | CB | HBA | 111.3° | 109.4° |
| CD1 | CG | CD2 | 121.8° | 120.0° |
| CG | CD1 | CE1 | 119.6° | 120.1° |
| CG | CD1 | HD1 | 120.2° | 119.9° |
| CG | CD2 | CE2 | 120.4° | 120.0° |
| CG | CD2 | HD2 | 119.8° | 120.0° |
| C13 | CZ | CE1 | 122.2° | 120.0° |
| C13 | CZ | CE2 | 116.9° | 120.0° |
| CZ | C13 | F19 | 112.1° | 109.5° |
| CZ | C13 | F20 | 112.3° | 109.5° |
| CZ | C13 | F21 | 113.1° | 109.5° |
| CE1 | CZ | CE2 | 121.0° | 120.0° |
| CZ | CE1 | CD1 | 118.8° | 120.0° |
| CZ | CE1 | HE1 | 120.6° | 120.0° |
| CZ | CE2 | CD2 | 118.4° | 120.0° |
| CZ | CE2 | HE2 | 120.8° | 119.9° |
| F19 | C13 | F20 | 104.3° | 109.4° |
| F19 | C13 | F21 | 103.9° | 109.4° |
| F20 | C13 | F21 | 110.5° | 109.5° |
| CE1 | CD1 | HD1 | 120.2° | 120.0° |
| CD1 | CE1 | HE1 | 120.6° | 120.0° |
| CE2 | CD2 | HD2 | 119.8° | 120.0° |
| CD2 | CE2 | HE2 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 180.0° | 179.8° |
| O | C | CA | N | 138.8° | 20.0° |
| O | C | CA | CB | 103.7° | 100.0° |
| O | C | CA | HA | 16.5° | 140.1° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | CA | N | CB | 120.8° | 120.1° |
| C | CA | N | HA | 119.1° | 120.0° |
| C | CA | N | H | 180.0° | 176.0° |
| C | CA | N | H2 | 60.0° | 60.0° |
| C | CA | CB | HA | 119.2° | 119.9° |
| C | CA | CB | CG | 64.2° | 175.0° |
| C | CA | CB | HB | 55.8° | 54.9° |
| C | CA | CB | HBA | 175.8° | 65.0° |
| CA | C | OXT | HXT | 180.0° | 179.7° |
| OXT | C | CA | N | 41.2° | 159.7° |
| OXT | C | CA | CB | 76.3° | 80.2° |
| OXT | C | CA | HA | 163.5° | 39.7° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HA | 122.3° | 120.0° |
| N | CA | CB | CG | 177.3° | 65.0° |
| N | CA | CB | HB | 62.7° | 175.0° |
| N | CA | CB | HBA | 57.3° | 55.1° |
| H | N | CA | CB | 59.2° | 64.0° |
| H | N | CA | HA | 60.8° | 56.0° |
| H2 | N | CA | CB | 60.8° | 60.1° |
| H2 | N | CA | HA | 179.2° | 180.0° |
| CA | CB | CG | HB | 120.0° | 120.1° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 117.5° | 120.0° |
| CA | CB | CG | CD1 | 118.3° | 90.0° |
| CA | CB | CG | CD2 | 64.0° | 90.2° |
| HA | CA | CB | CG | 55.0° | 55.0° |
| HA | CA | CB | HB | 175.0° | 65.0° |
| HA | CA | CB | HBA | 65.0° | 175.1° |
| CG | CB | HB | HBA | 117.5° | 120.0° |
| CB | CG | CD1 | CD2 | 177.7° | 179.8° |
| CB | CG | CD1 | CE1 | 178.9° | 180.0° |
| CB | CG | CD1 | HD1 | 1.1° | 0.1° |
| CB | CG | CD2 | CE2 | 178.1° | 180.0° |
| CB | CG | CD2 | HD2 | 1.9° | 0.0° |
| HB | CB | CG | CD1 | 1.7° | 30.1° |
| HB | CB | CG | CD2 | 176.0° | 149.7° |
| HBA | CB | CG | CD1 | 121.7° | 150.0° |
| HBA | CB | CG | CD2 | 56.0° | 29.8° |
| CG | CD1 | CE1 | CZ | 1.5° | 0.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.4° | 0.3° |
| CD1 | CG | CD2 | HD2 | 179.6° | 179.8° |
| CG | CD1 | CE1 | HE1 | 178.5° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.0° | 0.0° |
| CD2 | CG | CD1 | CE1 | 1.2° | 0.2° |
| CD2 | CG | CD1 | HD1 | 178.8° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | CE2 | HE2 | 180.0° | 179.7° |
| C13 | CZ | CE1 | CE2 | 179.9° | 179.7° |
| CZ | C13 | F19 | F20 | 121.7° | 120.0° |
| CZ | C13 | F19 | F21 | 122.4° | 120.0° |
| CZ | C13 | F20 | F21 | 127.3° | 120.0° |
| C13 | CZ | CE1 | CD1 | 178.8° | 180.0° |
| C13 | CZ | CE2 | CD2 | 179.5° | 180.0° |
| C13 | CZ | CE1 | HE1 | 1.2° | 0.2° |
| C13 | CZ | CE2 | HE2 | 0.5° | 0.3° |
| CE1 | CZ | C13 | F19 | 107.8° | 90.0° |
| CE1 | CZ | C13 | F20 | 135.2° | 150.0° |
| CE1 | CZ | C13 | F21 | 9.2° | 30.0° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 179.8° |
| CZ | CE1 | CD1 | HD1 | 178.5° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.4° | 0.3° |
| CE1 | CZ | CE2 | HE2 | 179.6° | 180.0° |
| CE2 | CZ | C13 | F19 | 72.1° | 89.7° |
| CE2 | CZ | C13 | F20 | 44.9° | 30.2° |
| CE2 | CZ | C13 | F21 | 170.9° | 150.3° |
| CE2 | CZ | CE1 | CD1 | 1.1° | 0.3° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.7° |
| CZ | CE2 | CD2 | HD2 | 180.0° | 180.0° |
| CE2 | CZ | CE1 | HE1 | 178.9° | 180.0° |
| F19 | C13 | F20 | F21 | 111.1° | 120.0° |
| HD1 | CD1 | CE1 | HE1 | 1.5° | 0.2° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.2° |
