J54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C06 | doub | 1.21Å | 1.17Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C06 | OXT | sing | 1.34Å | 1.36Å | |
| C05 | O18 | sing | 1.43Å | 1.38Å | |
| C05 | C04 | sing | 1.53Å | 1.47Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C04 | N02 | sing | 1.46Å | 1.43Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| N02 | C03 | sing | 1.35Å | 1.36Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C03 | O01 | doub | 1.22Å | 1.16Å | |
| C03 | N01 | sing | 1.35Å | 1.32Å | |
| N01 | C02 | sing | 1.46Å | 1.47Å | |
| N01 | H01 | sing | 0.97Å | 1.00Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C01 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | CD1 | doub | 1.38Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD1 | CG | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CG | CD2 | doub | 1.38Å | 1.37Å | Aromatic |
| CG | HG | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | sing | 1.38Å | 1.37Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| OXT | HOT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C06 | C05 | 115.4° | 120.0° |
| O02 | C06 | OXT | 121.3° | 120.0° |
| C05 | C06 | OXT | 120.8° | 120.0° |
| C06 | C05 | O18 | 116.8° | 109.5° |
| C06 | C05 | C04 | 120.9° | 109.5° |
| C06 | C05 | H05 | 93.0° | 109.5° |
| C06 | OXT | HOT | 109.5° | 117.0° |
| O18 | C05 | C04 | 107.0° | 109.5° |
| O18 | C05 | H05 | 111.6° | 109.5° |
| C05 | O18 | H18 | 109.5° | 114.1° |
| C04 | C05 | H05 | 106.2° | 109.4° |
| C05 | C04 | N02 | 113.3° | 109.5° |
| C05 | C04 | H041 | 108.2° | 109.5° |
| C05 | C04 | H042 | 107.3° | 109.5° |
| N02 | C04 | H041 | 108.2° | 109.4° |
| N02 | C04 | H042 | 107.3° | 109.5° |
| C04 | N02 | C03 | 115.8° | 120.0° |
| C04 | N02 | H02 | 122.1° | 120.0° |
| H041 | C04 | H042 | 112.6° | 109.5° |
| C03 | N02 | H02 | 122.1° | 120.0° |
| N02 | C03 | O01 | 120.4° | 120.0° |
| N02 | C03 | N01 | 120.8° | 120.0° |
| O01 | C03 | N01 | 118.7° | 120.0° |
| C03 | N01 | C02 | 127.0° | 120.0° |
| C03 | N01 | H01 | 116.5° | 120.0° |
| C02 | N01 | H01 | 116.5° | 120.0° |
| N01 | C02 | C01 | 114.8° | 109.5° |
| N01 | C02 | H021 | 107.7° | 109.5° |
| N01 | C02 | H022 | 106.5° | 109.5° |
| C01 | C02 | H021 | 107.8° | 109.4° |
| C01 | C02 | H022 | 106.5° | 109.5° |
| C02 | C01 | CE1 | 120.2° | 120.0° |
| C02 | C01 | CE2 | 120.5° | 120.1° |
| H021 | C02 | H022 | 113.7° | 109.4° |
| CE1 | C01 | CE2 | 119.3° | 120.0° |
| C01 | CE1 | CD1 | 120.8° | 120.0° |
| C01 | CE1 | HE1 | 119.6° | 120.0° |
| C01 | CE2 | CD2 | 119.8° | 120.1° |
| C01 | CE2 | HE2 | 120.1° | 119.9° |
| CD1 | CE1 | HE1 | 119.6° | 120.0° |
| CE1 | CD1 | CG | 118.2° | 120.0° |
| CE1 | CD1 | HD1 | 120.9° | 120.0° |
| CG | CD1 | HD1 | 120.9° | 120.0° |
| CD1 | CG | CD2 | 121.0° | 120.0° |
| CD1 | CG | HG | 119.5° | 120.0° |
| CD2 | CG | HG | 119.5° | 120.0° |
| CG | CD2 | CE2 | 120.9° | 120.0° |
| CG | CD2 | HD2 | 119.5° | 120.0° |
| CE2 | CD2 | HD2 | 119.5° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C06 | C05 | OXT | 162.3° | 179.8° |
| O02 | C06 | C05 | O18 | 146.8° | 5.0° |
| O02 | C06 | C05 | C04 | 13.8° | 115.0° |
| O02 | C06 | C05 | H05 | 97.1° | 125.1° |
| O02 | C06 | OXT | HOT | 0.0° | 0.1° |
| C06 | C05 | O18 | C04 | 139.0° | 120.0° |
| C06 | C05 | O18 | H05 | 105.2° | 120.0° |
| C06 | C05 | C04 | H05 | 103.7° | 120.0° |
| C06 | C05 | O18 | H18 | 85.3° | 60.0° |
| C06 | C05 | C04 | N02 | 161.8° | 175.0° |
| C06 | C05 | C04 | H041 | 78.2° | 55.0° |
| C06 | C05 | C04 | H042 | 43.5° | 65.0° |
| C05 | C06 | OXT | HOT | 161.3° | 179.7° |
| OXT | C06 | C05 | O18 | 50.9° | 174.8° |
| OXT | C06 | C05 | C04 | 176.1° | 65.2° |
| OXT | C06 | C05 | H05 | 65.2° | 54.7° |
| O18 | C05 | C04 | H05 | 119.3° | 120.0° |
| O18 | C05 | C04 | N02 | 24.8° | 65.0° |
| O18 | C05 | C04 | H041 | 144.8° | 175.0° |
| O18 | C05 | C04 | H042 | 93.5° | 55.0° |
| C04 | C05 | O18 | H18 | 135.7° | 60.0° |
| C05 | C04 | N02 | H041 | 120.0° | 120.0° |
| C05 | C04 | N02 | H042 | 118.3° | 120.0° |
| C05 | C04 | H041 | H042 | 118.4° | 120.0° |
| C05 | C04 | N02 | C03 | 173.8° | 180.0° |
| C05 | C04 | N02 | H02 | 6.2° | 0.0° |
| H05 | C05 | O18 | H18 | 20.0° | 179.9° |
| H05 | C05 | C04 | N02 | 94.5° | 55.0° |
| H05 | C05 | C04 | H041 | 25.5° | 65.0° |
| H05 | C05 | C04 | H042 | 147.2° | 175.0° |
| N02 | C04 | H041 | H042 | 118.4° | 120.0° |
| C04 | N02 | C03 | H02 | 180.0° | 180.0° |
| C04 | N02 | C03 | O01 | 2.6° | 0.0° |
| C04 | N02 | C03 | N01 | 175.4° | 180.0° |
| H041 | C04 | N02 | C03 | 53.8° | 60.0° |
| H041 | C04 | N02 | H02 | 126.2° | 120.0° |
| H042 | C04 | N02 | C03 | 67.9° | 60.0° |
| H042 | C04 | N02 | H02 | 112.1° | 120.0° |
| N02 | C03 | O01 | N01 | 178.1° | 180.0° |
| N02 | C03 | N01 | C02 | 164.0° | 180.0° |
| N02 | C03 | N01 | H01 | 16.0° | 0.1° |
| H02 | N02 | C03 | O01 | 177.4° | 180.0° |
| H02 | N02 | C03 | N01 | 4.6° | 0.1° |
| O01 | C03 | N01 | C02 | 18.0° | 0.1° |
| O01 | C03 | N01 | H01 | 162.0° | 180.0° |
| C03 | N01 | C02 | H01 | 180.0° | 179.9° |
| C03 | N01 | C02 | C01 | 103.7° | 180.0° |
| C03 | N01 | C02 | H021 | 136.3° | 60.0° |
| C03 | N01 | C02 | H022 | 14.0° | 59.9° |
| N01 | C02 | C01 | H021 | 120.0° | 120.0° |
| N01 | C02 | C01 | H022 | 117.6° | 120.1° |
| N01 | C02 | H021 | H022 | 117.8° | 120.0° |
| N01 | C02 | C01 | CE1 | 3.8° | 90.0° |
| N01 | C02 | C01 | CE2 | 176.9° | 90.3° |
| H01 | N01 | C02 | C01 | 76.3° | 0.1° |
| H01 | N01 | C02 | H021 | 43.7° | 120.0° |
| H01 | N01 | C02 | H022 | 166.1° | 120.0° |
| C01 | C02 | H021 | H022 | 117.8° | 119.9° |
| C02 | C01 | CE1 | CE2 | 179.3° | 179.7° |
| C02 | C01 | CE1 | CD1 | 178.8° | 180.0° |
| C02 | C01 | CE1 | HE1 | 1.2° | 0.0° |
| C02 | C01 | CE2 | CD2 | 179.8° | 179.8° |
| C02 | C01 | CE2 | HE2 | 0.2° | 0.0° |
| H021 | C02 | C01 | CE1 | 123.8° | 30.0° |
| H021 | C02 | C01 | CE2 | 56.9° | 149.7° |
| H022 | C02 | C01 | CE1 | 113.8° | 150.0° |
| H022 | C02 | C01 | CE2 | 65.5° | 29.8° |
| C01 | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| C01 | CE1 | CD1 | CG | 1.1° | 0.0° |
| C01 | CE1 | CD1 | HD1 | 178.9° | 179.9° |
| CE1 | C01 | CE2 | CD2 | 0.9° | 0.5° |
| CE1 | C01 | CE2 | HE2 | 179.1° | 179.7° |
| CE2 | C01 | CE1 | CD1 | 1.9° | 0.3° |
| CE2 | C01 | CE1 | HE1 | 178.1° | 179.8° |
| C01 | CE2 | CD2 | CG | 1.0° | 0.4° |
| C01 | CE2 | CD2 | HE2 | 180.0° | 179.8° |
| C01 | CE2 | CD2 | HD2 | 179.0° | 179.7° |
| CE1 | CD1 | CG | HD1 | 180.0° | 179.9° |
| CE1 | CD1 | CG | CD2 | 0.8° | 0.1° |
| CE1 | CD1 | CG | HG | 179.2° | 180.0° |
| HE1 | CE1 | CD1 | CG | 178.9° | 180.0° |
| HE1 | CE1 | CD1 | HD1 | 1.1° | 0.0° |
| CD1 | CG | CD2 | HG | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 1.9° | 0.2° |
| CD1 | CG | CD2 | HD2 | 178.2° | 180.0° |
| HD1 | CD1 | CG | CD2 | 179.2° | 180.0° |
| HD1 | CD1 | CG | HG | 0.8° | 0.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.8° |
| CG | CD2 | CE2 | HE2 | 179.0° | 179.8° |
| HG | CG | CD2 | CE2 | 178.2° | 179.8° |
| HG | CG | CD2 | HD2 | 1.8° | 0.0° |
| HD2 | CD2 | CE2 | HE2 | 1.0° | 0.0° |
