ITR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | doub | 1.28Å | 1.32Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.51Å | 1.50Å | |
| CA | C | sing | 1.48Å | 1.50Å | |
| CB | CG | sing | 1.51Å | 1.49Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | CD1 | doub | 1.34Å | 1.37Å | Aromatic |
| CG | CD2 | sing | 1.46Å | 1.42Å | Aromatic |
| CD1 | NE1 | sing | 1.37Å | 1.37Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| NE1 | CE2 | sing | 1.38Å | 1.37Å | Aromatic |
| NE1 | HE1 | sing | 0.97Å | 1.02Å | |
| CE2 | CZ2 | doub | 1.39Å | 1.39Å | Aromatic |
| CE2 | CD2 | sing | 1.41Å | 1.40Å | Aromatic |
| CZ2 | CH2 | sing | 1.38Å | 1.37Å | Aromatic |
| CZ2 | HZ2 | sing | 1.08Å | 1.10Å | |
| CH2 | CZ3 | doub | 1.39Å | 1.39Å | Aromatic |
| CH2 | HH2 | sing | 1.08Å | 1.10Å | |
| CZ3 | CE3 | sing | 1.37Å | 1.40Å | Aromatic |
| CZ3 | HZ3 | sing | 1.08Å | 1.10Å | |
| CE3 | CD2 | doub | 1.40Å | 1.40Å | Aromatic |
| CE3 | HE3 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.35Å | 1.25Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HN | 119.6° | 120.0° |
| N | CA | CB | 118.9° | 120.0° |
| N | CA | C | 121.4° | 120.0° |
| CB | CA | C | 118.9° | 120.0° |
| CA | CB | CG | 107.8° | 109.4° |
| CA | CB | HB1 | 112.8° | 109.4° |
| CA | CB | HB2 | 112.8° | 109.5° |
| CA | C | O | 117.0° | 120.0° |
| CA | C | OXT | 117.4° | 120.0° |
| CG | CB | HB1 | 112.9° | 109.5° |
| CG | CB | HB2 | 112.9° | 109.5° |
| CB | CG | CD1 | 128.2° | 126.5° |
| CB | CG | CD2 | 125.4° | 126.5° |
| HB1 | CB | HB2 | 97.5° | 109.5° |
| CD1 | CG | CD2 | 106.4° | 107.0° |
| CG | CD1 | NE1 | 109.6° | 109.9° |
| CG | CD1 | HD1 | 125.2° | 125.0° |
| CG | CD2 | CE2 | 107.4° | 106.1° |
| CG | CD2 | CE3 | 133.4° | 134.0° |
| NE1 | CD1 | HD1 | 125.2° | 125.1° |
| CD1 | NE1 | CE2 | 108.9° | 109.9° |
| CD1 | NE1 | HE1 | 125.5° | 125.0° |
| CE2 | NE1 | HE1 | 125.5° | 125.1° |
| NE1 | CE2 | CZ2 | 130.3° | 133.5° |
| NE1 | CE2 | CD2 | 107.5° | 107.1° |
| CZ2 | CE2 | CD2 | 122.2° | 119.4° |
| CE2 | CZ2 | CH2 | 118.2° | 119.8° |
| CE2 | CZ2 | HZ2 | 121.6° | 120.2° |
| CE2 | CD2 | CE3 | 119.2° | 119.9° |
| CH2 | CZ2 | HZ2 | 120.2° | 120.1° |
| CZ2 | CH2 | CZ3 | 120.9° | 120.7° |
| CZ2 | CH2 | HH2 | 118.8° | 119.7° |
| CZ3 | CH2 | HH2 | 120.3° | 119.6° |
| CH2 | CZ3 | CE3 | 121.1° | 120.5° |
| CH2 | CZ3 | HZ3 | 119.2° | 119.7° |
| CE3 | CZ3 | HZ3 | 119.7° | 119.8° |
| CZ3 | CE3 | CD2 | 118.4° | 119.8° |
| CZ3 | CE3 | HE3 | 121.0° | 120.1° |
| CD2 | CE3 | HE3 | 120.5° | 120.1° |
| O | C | OXT | 125.6° | 120.0° |
| C | OXT | HXT | 117.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA | CB | C | 169.8° | 179.9° |
| N | CA | CB | CG | 78.6° | 0.0° |
| N | CA | CB | HB1 | 46.7° | 120.0° |
| N | CA | CB | HB2 | 156.1° | 120.0° |
| N | CA | C | O | 10.0° | 180.0° |
| N | CA | C | OXT | 171.7° | 0.1° |
| HN | N | CA | CB | 145.2° | 0.1° |
| HN | N | CA | C | 24.3° | 180.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 118.7° | 120.0° |
| CA | CB | CG | CD1 | 109.9° | 90.0° |
| CA | CB | CG | CD2 | 67.3° | 90.3° |
| CB | CA | C | O | 159.5° | 0.1° |
| CB | CA | C | OXT | 18.8° | 180.0° |
| C | CA | CB | CG | 91.2° | 179.9° |
| C | CA | CB | HB1 | 143.5° | 59.9° |
| C | CA | CB | HB2 | 34.1° | 60.1° |
| CA | C | O | OXT | 178.1° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| CG | CB | HB1 | HB2 | 118.8° | 120.0° |
| CB | CG | CD1 | CD2 | 177.6° | 179.7° |
| CB | CG | CD1 | NE1 | 179.1° | 179.9° |
| CB | CG | CD1 | HD1 | 1.0° | 0.1° |
| CB | CG | CD2 | CE2 | 179.6° | 179.9° |
| CB | CG | CD2 | CE3 | 1.6° | 0.8° |
| HB1 | CB | CG | CD1 | 124.8° | 29.9° |
| HB1 | CB | CG | CD2 | 58.0° | 149.7° |
| HB2 | CB | CG | CD1 | 15.3° | 150.0° |
| HB2 | CB | CG | CD2 | 167.4° | 29.7° |
| CG | CD1 | NE1 | HD1 | 180.0° | 180.0° |
| CG | CD1 | NE1 | CE2 | 0.4° | 0.0° |
| CG | CD1 | NE1 | HE1 | 179.7° | 179.9° |
| CD1 | CG | CD2 | CE2 | 2.7° | 0.4° |
| CD1 | CG | CD2 | CE3 | 179.3° | 179.5° |
| CD2 | CG | CD1 | NE1 | 1.4° | 0.2° |
| CD2 | CG | CD1 | HD1 | 178.6° | 179.8° |
| CG | CD2 | CE2 | NE1 | 2.9° | 0.4° |
| CG | CD2 | CE2 | CZ2 | 178.2° | 179.9° |
| CG | CD2 | CE2 | CE3 | 178.4° | 179.3° |
| CG | CD2 | CE3 | CZ3 | 176.2° | 179.6° |
| CG | CD2 | CE3 | HE3 | 3.7° | 0.7° |
| CD1 | NE1 | CE2 | HE1 | 179.9° | 179.9° |
| CD1 | NE1 | CE2 | CZ2 | 179.1° | 180.0° |
| CD1 | NE1 | CE2 | CD2 | 2.1° | 0.3° |
| HD1 | CD1 | NE1 | CE2 | 179.6° | 180.0° |
| HD1 | CD1 | NE1 | HE1 | 0.4° | 0.1° |
| NE1 | CE2 | CZ2 | CD2 | 178.6° | 179.7° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 179.9° |
| NE1 | CE2 | CZ2 | HZ2 | 0.1° | 0.2° |
| NE1 | CE2 | CD2 | CE3 | 178.7° | 179.7° |
| HE1 | NE1 | CE2 | CZ2 | 0.8° | 0.1° |
| HE1 | NE1 | CE2 | CD2 | 178.0° | 179.8° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 179.9° |
| CE2 | CZ2 | CH2 | CZ3 | 1.4° | 0.0° |
| CE2 | CZ2 | CH2 | HH2 | 178.6° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 0.2° | 0.6° |
| CD2 | CE2 | CZ2 | CH2 | 1.3° | 0.3° |
| CD2 | CE2 | CZ2 | HZ2 | 178.7° | 179.8° |
| CE2 | CD2 | CE3 | CZ3 | 1.6° | 0.6° |
| CE2 | CD2 | CE3 | HE3 | 178.4° | 179.8° |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | CE3 | 0.1° | 0.0° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.9° | 180.0° |
| HZ2 | CZ2 | CH2 | CZ3 | 178.6° | 179.9° |
| HZ2 | CZ2 | CH2 | HH2 | 1.4° | 0.1° |
| CH2 | CZ3 | CE3 | HZ3 | 180.0° | 180.0° |
| CH2 | CZ3 | CE3 | CD2 | 1.6° | 0.3° |
| CH2 | CZ3 | CE3 | HE3 | 178.4° | 180.0° |
| HH2 | CH2 | CZ3 | CE3 | 180.0° | 180.0° |
| HH2 | CH2 | CZ3 | HZ3 | 0.1° | 0.0° |
| CZ3 | CE3 | CD2 | HE3 | 180.0° | 179.7° |
| HZ3 | CZ3 | CE3 | CD2 | 178.4° | 179.7° |
| HZ3 | CZ3 | CE3 | HE3 | 1.6° | 0.0° |
| O | C | OXT | HXT | 1.9° | 0.0° |
