MDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.44Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | CG | sing | 1.51Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.37Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.39Å | 1.37Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.35Å | Aromatic |
| CE1 | OH1 | sing | 1.36Å | 1.39Å | |
| CE2 | CZ | sing | 1.39Å | 1.38Å | Aromatic |
| CE2 | OH2 | sing | 1.36Å | 1.36Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| OH1 | HH1 | sing | 0.97Å | 0.95Å | |
| OH2 | HH2 | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.27Å | |
| OXT | CH3 | sing | 1.45Å | 1.48Å | |
| CH3 | H31 | sing | 1.09Å | 1.10Å | |
| CH3 | H32 | sing | 1.09Å | 1.10Å | |
| CH3 | H33 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.4° | 106.7° |
| CA | N | H2 | 109.5° | 106.7° |
| N | CA | CG | 115.4° | 109.4° |
| N | CA | C | 112.0° | 109.5° |
| N | CA | HA | 103.2° | 109.5° |
| H | N | H2 | 109.5° | 106.6° |
| CG | CA | C | 109.2° | 109.5° |
| CG | CA | HA | 106.5° | 109.5° |
| CA | CG | CD1 | 119.5° | 120.0° |
| CA | CG | CD2 | 122.4° | 119.9° |
| C | CA | HA | 110.2° | 109.5° |
| CA | C | O | 121.4° | 120.0° |
| CA | C | OXT | 112.7° | 120.0° |
| CD1 | CG | CD2 | 118.0° | 120.1° |
| CG | CD1 | CE1 | 119.9° | 120.0° |
| CG | CD1 | HD1 | 120.1° | 120.0° |
| CG | CD2 | CE2 | 120.8° | 120.1° |
| CG | CD2 | HD2 | 119.6° | 120.0° |
| CE1 | CD1 | HD1 | 120.1° | 120.0° |
| CD1 | CE1 | CZ | 121.3° | 120.0° |
| CD1 | CE1 | OH1 | 114.3° | 120.0° |
| CE2 | CD2 | HD2 | 119.6° | 119.9° |
| CD2 | CE2 | CZ | 121.0° | 119.9° |
| CD2 | CE2 | OH2 | 118.7° | 120.1° |
| CZ | CE1 | OH1 | 124.4° | 120.1° |
| CE1 | CZ | CE2 | 118.7° | 119.9° |
| CE1 | CZ | HZ | 120.6° | 120.0° |
| CE1 | OH1 | HH1 | 109.5° | 106.9° |
| CZ | CE2 | OH2 | 120.2° | 120.0° |
| CE2 | CZ | HZ | 120.6° | 120.1° |
| CE2 | OH2 | HH2 | 109.5° | 106.8° |
| O | C | OXT | 125.9° | 120.0° |
| C | OXT | CH3 | 117.5° | 120.0° |
| OXT | CH3 | H31 | 109.4° | 109.5° |
| OXT | CH3 | H32 | 109.5° | 109.5° |
| OXT | CH3 | H33 | 109.5° | 109.4° |
| H31 | CH3 | H32 | 109.5° | 109.5° |
| H31 | CH3 | H33 | 109.5° | 109.5° |
| H32 | CH3 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 120.0° | 113.8° |
| N | CA | CG | C | 127.2° | 120.0° |
| N | CA | CG | HA | 113.9° | 120.0° |
| N | CA | C | HA | 114.3° | 120.0° |
| N | CA | CG | CD1 | 68.9° | 140.0° |
| N | CA | CG | CD2 | 108.7° | 39.8° |
| N | CA | C | O | 24.3° | 19.9° |
| N | CA | C | OXT | 155.3° | 160.0° |
| H | N | CA | CG | 121.1° | 173.8° |
| H | N | CA | C | 4.7° | 53.8° |
| H | N | CA | HA | 123.2° | 66.2° |
| H2 | N | CA | CG | 118.9° | 60.1° |
| H2 | N | CA | C | 115.3° | 59.9° |
| H2 | N | CA | HA | 3.2° | 180.0° |
| CG | CA | C | HA | 116.6° | 120.0° |
| CA | CG | CD1 | CD2 | 177.7° | 179.7° |
| CA | CG | CD1 | CE1 | 177.1° | 180.0° |
| CA | CG | CD1 | HD1 | 2.9° | 0.0° |
| CA | CG | CD2 | CE2 | 176.3° | 179.8° |
| CA | CG | CD2 | HD2 | 3.7° | 0.2° |
| CG | CA | C | O | 104.8° | 100.1° |
| CG | CA | C | OXT | 75.6° | 80.0° |
| C | CA | CG | CD1 | 163.9° | 100.0° |
| C | CA | CG | CD2 | 18.5° | 80.3° |
| CA | C | O | OXT | 179.6° | 179.9° |
| CA | C | OXT | CH3 | 178.1° | 180.0° |
| HA | CA | CG | CD1 | 45.0° | 20.0° |
| HA | CA | CG | CD2 | 137.4° | 159.7° |
| HA | CA | C | O | 138.6° | 140.0° |
| HA | CA | C | OXT | 41.0° | 40.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 6.1° | 0.5° |
| CD1 | CG | CD2 | HD2 | 173.9° | 179.9° |
| CG | CD1 | CE1 | CZ | 2.4° | 0.1° |
| CG | CD1 | CE1 | OH1 | 179.1° | 180.0° |
| CD2 | CG | CD1 | CE1 | 5.2° | 0.3° |
| CD2 | CG | CD1 | HD1 | 174.8° | 179.8° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG | CD2 | CE2 | CZ | 4.1° | 0.4° |
| CG | CD2 | CE2 | OH2 | 178.5° | 179.8° |
| CD1 | CE1 | CZ | OH1 | 178.3° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.0° |
| CD1 | CE1 | CZ | HZ | 179.8° | 180.0° |
| CD1 | CE1 | OH1 | HH1 | 111.6° | 90.0° |
| HD1 | CD1 | CE1 | CZ | 177.6° | 180.0° |
| HD1 | CD1 | CE1 | OH1 | 0.9° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 1.0° | 0.2° |
| CD2 | CE2 | CZ | OH2 | 177.4° | 179.8° |
| CD2 | CE2 | CZ | HZ | 179.0° | 179.8° |
| CD2 | CE2 | OH2 | HH2 | 58.2° | 89.8° |
| HD2 | CD2 | CE2 | CZ | 175.9° | 180.0° |
| HD2 | CD2 | CE2 | OH2 | 1.5° | 0.2° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | OH2 | 178.4° | 180.0° |
| CZ | CE1 | OH1 | HH1 | 66.9° | 90.0° |
| OH1 | CE1 | CZ | CE2 | 178.6° | 179.9° |
| OH1 | CE1 | CZ | HZ | 1.4° | 0.0° |
| CZ | CE2 | OH2 | HH2 | 119.2° | 90.0° |
| OH2 | CE2 | CZ | HZ | 1.6° | 0.0° |
| O | C | OXT | CH3 | 2.3° | 0.1° |
| C | OXT | CH3 | H31 | 31.6° | 59.9° |
| C | OXT | CH3 | H32 | 88.4° | 60.1° |
| C | OXT | CH3 | H33 | 151.6° | 179.9° |
| OXT | CH3 | H31 | H32 | 120.0° | 120.0° |
| OXT | CH3 | H31 | H33 | 120.0° | 120.0° |
| OXT | CH3 | H32 | H33 | 120.0° | 120.0° |
| H31 | CH3 | H32 | H33 | 120.0° | 120.0° |
