DFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.21Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| N | CA | sing | 1.47Å | 1.44Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CG | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.38Å | Aromatic |
| CE2 | CZ | doub | 1.40Å | 1.39Å | Aromatic |
| CE1 | CZ | sing | 1.40Å | 1.40Å | Aromatic |
| CZ | C7 | sing | 1.48Å | 1.53Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C7 | C4 | sing | 1.48Å | 1.53Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| CE1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| CD2 | H13 | sing | 1.08Å | 1.08Å | |
| CE2 | H14 | sing | 1.08Å | 1.08Å | |
| CB | H15 | sing | 1.09Å | 1.10Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 118.09Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 122.0° | 120.0° |
| O | C | OXT | 113.2° | 120.0° |
| C | CA | N | 111.4° | 109.5° |
| C | CA | CB | 103.4° | 109.5° |
| C | CA | HA | 108.7° | 109.5° |
| CA | C | OXT | 113.8° | 120.0° |
| N | CA | CB | 114.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| N | CA | HA | 109.7° | 109.5° |
| CA | N | H2 | 109.4° | 111.0° |
| CA | CB | CG | 105.0° | 109.5° |
| CA | CB | H15 | 110.6° | 109.5° |
| CA | CB | H16 | 110.6° | 109.5° |
| CB | CA | HA | 108.7° | 109.5° |
| CB | CG | CD2 | 121.2° | 119.8° |
| CB | CG | CD1 | 118.2° | 119.8° |
| CG | CB | H15 | 110.6° | 109.4° |
| CG | CB | H16 | 110.6° | 109.4° |
| CD2 | CG | CD1 | 120.6° | 120.3° |
| CG | CD2 | CE2 | 118.7° | 120.2° |
| CG | CD2 | H13 | 120.7° | 120.0° |
| CG | CD1 | CE1 | 120.3° | 120.1° |
| CG | CD1 | H12 | 119.8° | 119.9° |
| CD2 | CE2 | CZ | 120.7° | 119.8° |
| CE2 | CD2 | H13 | 120.6° | 119.9° |
| CD2 | CE2 | H14 | 119.6° | 120.1° |
| CD1 | CE1 | CZ | 119.9° | 119.9° |
| CE1 | CD1 | H12 | 119.8° | 119.9° |
| CD1 | CE1 | H3 | 120.0° | 120.1° |
| CE2 | CZ | CE1 | 119.6° | 119.7° |
| CE2 | CZ | C7 | 122.9° | 120.1° |
| CZ | CE2 | H14 | 119.6° | 120.1° |
| CE1 | CZ | C7 | 117.4° | 120.2° |
| CZ | CE1 | H3 | 120.0° | 120.0° |
| CZ | C7 | O1 | 118.5° | 120.0° |
| CZ | C7 | C4 | 123.4° | 120.0° |
| O1 | C7 | C4 | 118.1° | 120.0° |
| C7 | C4 | C3 | 119.2° | 120.2° |
| C7 | C4 | C5 | 119.9° | 120.1° |
| C4 | C3 | C2 | 119.2° | 119.8° |
| C3 | C4 | C5 | 121.0° | 119.7° |
| C4 | C3 | H8 | 120.4° | 120.1° |
| C3 | C2 | C1 | 120.7° | 120.1° |
| C3 | C2 | H5 | 119.7° | 119.9° |
| C2 | C3 | H8 | 120.4° | 120.1° |
| C4 | C5 | C6 | 119.0° | 119.8° |
| C4 | C5 | H1 | 120.5° | 120.1° |
| C2 | C1 | C6 | 119.9° | 120.3° |
| C1 | C2 | H5 | 119.7° | 119.9° |
| C2 | C1 | H6 | 120.0° | 119.8° |
| C5 | C6 | C1 | 120.2° | 120.2° |
| C6 | C5 | H1 | 120.5° | 120.1° |
| C5 | C6 | H10 | 119.9° | 119.9° |
| C6 | C1 | H6 | 120.0° | 119.9° |
| C1 | C6 | H10 | 119.9° | 119.9° |
| H | N | H2 | 109.5° | 111.1° |
| H15 | CB | H16 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 141.5° | 180.0° |
| O | C | CA | N | 103.7° | 20.0° |
| O | C | CA | CB | 132.7° | 100.0° |
| O | C | CA | HA | 17.3° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.1° |
| C | CA | N | CB | 117.0° | 120.0° |
| C | CA | N | HA | 120.4° | 120.0° |
| C | CA | CB | HA | 115.4° | 120.0° |
| C | CA | CB | CG | 141.3° | 175.0° |
| C | CA | N | H | 180.0° | 176.0° |
| C | CA | CB | H15 | 22.1° | 65.0° |
| C | CA | CB | H16 | 99.4° | 55.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| C | CA | N | H2 | 60.0° | 60.0° |
| N | CA | CB | HA | 123.1° | 120.0° |
| N | CA | CB | CG | 97.2° | 65.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H15 | 143.5° | 55.0° |
| N | CA | CB | H16 | 22.1° | 175.0° |
| N | CA | C | OXT | 114.8° | 160.0° |
| CA | CB | CG | H15 | 119.3° | 120.0° |
| CA | CB | CG | H16 | 119.3° | 120.0° |
| CA | CB | CG | CD2 | 77.9° | 90.0° |
| CA | CB | CG | CD1 | 100.7° | 90.3° |
| CB | CA | N | H | 63.0° | 64.0° |
| CA | CB | H15 | H16 | 122.1° | 120.0° |
| CB | CA | C | OXT | 8.8° | 80.0° |
| CB | CA | N | H2 | 57.0° | 60.0° |
| CB | CG | CD2 | CD1 | 178.5° | 179.7° |
| CB | CG | CD2 | CE2 | 179.7° | 179.9° |
| CB | CG | CD1 | CE1 | 179.8° | 180.0° |
| CB | CG | CD1 | H12 | 0.1° | 0.1° |
| CB | CG | CD2 | H13 | 0.3° | 0.3° |
| CG | CB | H15 | H16 | 122.0° | 120.0° |
| CG | CB | CA | HA | 25.9° | 55.0° |
| CG | CD2 | CE2 | H13 | 180.0° | 179.6° |
| CD2 | CG | CD1 | CE1 | 1.3° | 0.3° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.1° |
| CD2 | CG | CD1 | H12 | 178.7° | 179.7° |
| CG | CD2 | CE2 | H14 | 179.9° | 180.0° |
| CD2 | CG | CB | H15 | 41.4° | 150.0° |
| CD2 | CG | CB | H16 | 162.8° | 30.0° |
| CD1 | CG | CD2 | CE2 | 1.2° | 0.4° |
| CG | CD1 | CE1 | H12 | 180.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.3° | 0.0° |
| CG | CD1 | CE1 | H3 | 179.7° | 180.0° |
| CD1 | CG | CD2 | H13 | 178.8° | 179.9° |
| CD1 | CG | CB | H15 | 140.0° | 29.7° |
| CD1 | CG | CB | H16 | 18.6° | 149.7° |
| CD2 | CE2 | CZ | H14 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.9° | 0.2° |
| CD2 | CE2 | CZ | C7 | 179.4° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.8° | 0.3° |
| CD1 | CE1 | CZ | H3 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | C7 | 179.4° | 180.0° |
| CE2 | CZ | CE1 | C7 | 178.6° | 179.7° |
| CE2 | CZ | C7 | O1 | 110.8° | 145.9° |
| CE2 | CZ | C7 | C4 | 69.2° | 34.1° |
| CE2 | CZ | CE1 | H3 | 179.2° | 179.7° |
| CZ | CE2 | CD2 | H13 | 179.9° | 179.7° |
| CE1 | CZ | C7 | O1 | 67.7° | 33.8° |
| CE1 | CZ | C7 | C4 | 112.2° | 146.1° |
| CZ | CE1 | CD1 | H12 | 179.7° | 180.0° |
| CE1 | CZ | CE2 | H14 | 179.1° | 179.7° |
| CZ | C7 | O1 | C4 | 179.9° | 180.0° |
| CZ | C7 | C4 | C3 | 19.5° | 7.5° |
| CZ | C7 | C4 | C5 | 160.9° | 172.5° |
| C7 | CZ | CE1 | H3 | 0.5° | 0.0° |
| C7 | CZ | CE2 | H14 | 0.5° | 0.1° |
| O1 | C7 | C4 | C3 | 160.4° | 172.4° |
| O1 | C7 | C4 | C5 | 19.1° | 7.6° |
| C7 | C4 | C3 | C5 | 179.5° | 180.0° |
| C7 | C4 | C3 | C2 | 179.6° | 179.4° |
| C7 | C4 | C5 | C6 | 179.8° | 179.9° |
| C7 | C4 | C5 | H1 | 0.2° | 0.3° |
| C7 | C4 | C3 | H8 | 0.4° | 0.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.4° |
| C4 | C3 | C2 | C1 | 0.6° | 0.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H1 | 179.7° | 179.7° |
| C4 | C3 | C2 | H5 | 179.4° | 179.7° |
| C2 | C3 | C4 | C5 | 0.9° | 0.6° |
| C3 | C2 | C1 | H5 | 180.0° | 179.4° |
| C3 | C2 | C1 | C6 | 0.4° | 0.6° |
| C3 | C2 | C1 | H6 | 179.6° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.7° | 0.2° |
| C5 | C4 | C3 | H8 | 179.1° | 180.0° |
| C4 | C5 | C6 | H10 | 179.3° | 179.7° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 179.3° |
| C1 | C2 | C3 | H8 | 179.4° | 179.7° |
| C2 | C1 | C6 | H10 | 178.9° | 180.0° |
| C5 | C6 | C1 | H10 | 180.0° | 179.9° |
| C5 | C6 | C1 | H6 | 178.9° | 179.5° |
| C1 | C6 | C5 | H1 | 179.3° | 180.0° |
| C6 | C1 | C2 | H5 | 179.6° | 179.9° |
| H1 | C5 | C6 | H10 | 0.7° | 0.1° |
| H12 | CD1 | CE1 | H3 | 0.3° | 0.0° |
| H5 | C2 | C1 | H6 | 0.4° | 0.6° |
| H5 | C2 | C3 | H8 | 0.6° | 0.3° |
| H6 | C1 | C6 | H10 | 1.1° | 0.7° |
| H | N | CA | HA | 59.6° | 56.0° |
| H13 | CD2 | CE2 | H14 | 0.1° | 0.4° |
| H15 | CB | CA | HA | 93.4° | 175.0° |
| H16 | CB | CA | HA | 145.2° | 65.0° |
| HA | CA | C | OXT | 124.2° | 40.0° |
| HA | CA | N | H2 | 179.6° | 180.0° |
