4NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.23Å | |
| O2 | C2 | doub | 1.22Å | 1.21Å | |
| CA3 | C3 | sing | 1.51Å | 1.45Å | |
| CA3 | N3 | sing | 1.47Å | 1.42Å | |
| C2 | N3 | sing | 1.35Å | 1.42Å | |
| C2 | CA2 | sing | 1.48Å | 1.47Å | |
| N3 | C1 | sing | 1.37Å | 1.43Å | |
| N1 | CA1 | sing | 1.47Å | 1.43Å | |
| CA2 | CB2 | doub | 1.35Å | 1.37Å | |
| CA2 | N2 | sing | 1.37Å | 1.38Å | |
| CB2 | CG2 | sing | 1.51Å | 1.41Å | |
| C1 | CA1 | sing | 1.51Å | 1.48Å | |
| C1 | N2 | doub | 1.29Å | 1.30Å | |
| CA1 | CB1 | sing | 1.53Å | 1.57Å | |
| CD2 | CG2 | sing | 1.50Å | 1.47Å | |
| CD2 | CE2 | doub | 1.33Å | 1.40Å | |
| CG2 | CD1 | sing | 1.50Å | 1.49Å | |
| CL2 | CE2 | sing | 1.74Å | 1.74Å | |
| CE2 | CZ | sing | 1.48Å | 1.48Å | |
| CD1 | CE1 | doub | 1.33Å | 1.40Å | |
| CB1 | OG1 | sing | 1.43Å | 1.42Å | |
| CB1 | CG1 | sing | 1.53Å | 1.53Å | |
| CZ | CE1 | sing | 1.48Å | 1.48Å | |
| CZ | O4 | doub | 1.22Å | 1.27Å | |
| CE1 | CL1 | sing | 1.74Å | 1.73Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CB1 | H5 | sing | 1.09Å | 1.10Å | |
| CG1 | H6 | sing | 1.09Å | 1.10Å | |
| CG1 | H7 | sing | 1.09Å | 1.10Å | |
| CG1 | H8 | sing | 1.09Å | 1.10Å | |
| OG1 | H9 | sing | 0.97Å | 0.95Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.34Å | 1.07Å | |
| CB2 | H15 | sing | 1.08Å | 1.08Å | |
| CG2 | H16 | sing | 1.09Å | 1.10Å | |
| CD1 | H17 | sing | 1.08Å | 1.08Å | |
| CD2 | H18 | 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) |
| O3 | C3 | CA3 | 113.4° | 120.0° |
| O3 | C3 | OXT | 106.7° | 120.0° |
| O2 | C2 | N3 | 123.7° | 127.4° |
| O2 | C2 | CA2 | 133.8° | 127.4° |
| C3 | CA3 | N3 | 119.7° | 109.4° |
| C3 | CA3 | HA31 | 106.9° | 109.5° |
| C3 | CA3 | HA32 | 106.9° | 109.5° |
| CA3 | C3 | OXT | 106.8° | 120.0° |
| CA3 | N3 | C2 | 127.5° | 125.8° |
| CA3 | N3 | C1 | 126.1° | 125.7° |
| N3 | CA3 | HA31 | 106.9° | 109.4° |
| N3 | CA3 | HA32 | 106.9° | 109.5° |
| N3 | C2 | CA2 | 102.4° | 105.2° |
| C2 | N3 | C1 | 106.3° | 108.5° |
| C2 | CA2 | CB2 | 119.6° | 127.2° |
| C2 | CA2 | N2 | 111.4° | 105.5° |
| N3 | C1 | CA1 | 122.2° | 124.3° |
| N3 | C1 | N2 | 113.5° | 111.6° |
| N1 | CA1 | C1 | 104.1° | 109.5° |
| N1 | CA1 | CB1 | 111.1° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 110.6° | 109.4° |
| CB2 | CA2 | N2 | 129.0° | 127.2° |
| CA2 | CB2 | CG2 | 130.0° | 120.0° |
| CA2 | CB2 | H15 | 115.0° | 120.0° |
| CA2 | N2 | C1 | 106.3° | 109.3° |
| CB2 | CG2 | CD2 | 120.1° | 108.7° |
| CB2 | CG2 | CD1 | 121.7° | 108.8° |
| CG2 | CB2 | H15 | 115.0° | 120.0° |
| CB2 | CG2 | H16 | 90.6° | 108.8° |
| CA1 | C1 | N2 | 124.2° | 124.2° |
| C1 | CA1 | CB1 | 112.3° | 109.5° |
| C1 | CA1 | HA1 | 109.9° | 109.4° |
| CA1 | CB1 | OG1 | 112.1° | 109.4° |
| CA1 | CB1 | CG1 | 111.4° | 109.5° |
| CB1 | CA1 | HA1 | 108.8° | 109.5° |
| CA1 | CB1 | H5 | 108.0° | 109.5° |
| CG2 | CD2 | CE2 | 119.4° | 123.1° |
| CD2 | CG2 | CD1 | 118.2° | 113.0° |
| CD2 | CG2 | H16 | 90.6° | 108.7° |
| CG2 | CD2 | H18 | 120.3° | 118.5° |
| CD2 | CE2 | CL2 | 116.9° | 120.3° |
| CD2 | CE2 | CZ | 124.4° | 119.4° |
| CE2 | CD2 | H18 | 120.3° | 118.5° |
| CG2 | CD1 | CE1 | 120.2° | 123.1° |
| CD1 | CG2 | H16 | 90.6° | 108.8° |
| CG2 | CD1 | H17 | 119.9° | 118.5° |
| CL2 | CE2 | CZ | 118.7° | 120.3° |
| CE2 | CZ | CE1 | 114.5° | 117.8° |
| CE2 | CZ | O4 | 124.8° | 121.1° |
| CD1 | CE1 | CZ | 123.3° | 119.4° |
| CD1 | CE1 | CL1 | 121.6° | 120.3° |
| CE1 | CD1 | H17 | 119.9° | 118.5° |
| OG1 | CB1 | CG1 | 106.9° | 109.5° |
| OG1 | CB1 | H5 | 109.9° | 109.4° |
| CB1 | OG1 | H9 | 109.5° | 114.0° |
| CG1 | CB1 | H5 | 108.4° | 109.5° |
| CB1 | CG1 | H6 | 109.5° | 109.5° |
| CB1 | CG1 | H7 | 109.5° | 109.5° |
| CB1 | CG1 | H8 | 109.5° | 109.5° |
| CE1 | CZ | O4 | 120.7° | 121.1° |
| CZ | CE1 | CL1 | 115.1° | 120.3° |
| H | N1 | H2 | 109.4° | 111.0° |
| H6 | CG1 | H7 | 109.5° | 109.4° |
| H6 | CG1 | H8 | 109.5° | 109.5° |
| H7 | CG1 | H8 | 109.4° | 109.4° |
| HA31 | CA3 | HA32 | 109.4° | 109.5° |
| C3 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 117.2° | 180.0° |
| O3 | C3 | CA3 | N3 | 148.8° | 0.0° |
| O3 | C3 | CA3 | HA31 | 89.8° | 120.0° |
| O3 | C3 | CA3 | HA32 | 27.3° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| O2 | C2 | N3 | CA3 | 4.2° | 0.1° |
| O2 | C2 | N3 | CA2 | 177.2° | 180.0° |
| O2 | C2 | N3 | C1 | 179.1° | 179.9° |
| O2 | C2 | CA2 | CB2 | 0.3° | 0.1° |
| O2 | C2 | CA2 | N2 | 178.0° | 180.0° |
| C3 | CA3 | N3 | HA31 | 121.4° | 120.0° |
| C3 | CA3 | N3 | HA32 | 121.5° | 120.1° |
| C3 | CA3 | N3 | C2 | 81.5° | 90.0° |
| C3 | CA3 | N3 | C1 | 94.6° | 90.0° |
| C3 | CA3 | HA31 | HA32 | 115.4° | 120.1° |
| CA3 | C3 | OXT | HXT | 121.6° | 180.0° |
| CA3 | N3 | C2 | C1 | 176.7° | 179.9° |
| CA3 | N3 | C2 | CA2 | 178.6° | 179.8° |
| CA3 | N3 | C1 | CA1 | 3.1° | 0.0° |
| CA3 | N3 | C1 | N2 | 179.0° | 179.8° |
| N3 | CA3 | HA31 | HA32 | 115.4° | 120.0° |
| N3 | CA3 | C3 | OXT | 31.6° | 180.0° |
| N3 | C2 | CA2 | CB2 | 177.1° | 180.0° |
| N3 | C2 | CA2 | N2 | 1.2° | 0.0° |
| C2 | N3 | C1 | CA1 | 179.9° | 180.0° |
| C2 | N3 | C1 | N2 | 2.2° | 0.2° |
| C2 | N3 | CA3 | HA31 | 157.1° | 29.9° |
| C2 | N3 | CA3 | HA32 | 40.0° | 149.9° |
| CA2 | C2 | N3 | C1 | 1.9° | 0.1° |
| C2 | CA2 | CB2 | N2 | 178.0° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 170.6° | 180.0° |
| C2 | CA2 | N2 | C1 | 0.1° | 0.1° |
| C2 | CA2 | CB2 | H15 | 9.4° | 0.0° |
| N3 | C1 | CA1 | N1 | 80.6° | 144.7° |
| N3 | C1 | N2 | CA2 | 1.5° | 0.2° |
| N3 | C1 | CA1 | N2 | 177.6° | 179.8° |
| N3 | C1 | CA1 | CB1 | 159.1° | 95.2° |
| N3 | C1 | CA1 | HA1 | 37.9° | 24.8° |
| C1 | N3 | CA3 | HA31 | 26.9° | 150.0° |
| C1 | N3 | CA3 | HA32 | 143.9° | 30.0° |
| N1 | CA1 | C1 | CB1 | 120.4° | 120.1° |
| N1 | CA1 | C1 | HA1 | 118.4° | 119.9° |
| N1 | CA1 | C1 | N2 | 97.1° | 35.1° |
| N1 | CA1 | CB1 | HA1 | 121.9° | 120.0° |
| N1 | CA1 | CB1 | OG1 | 57.3° | 65.1° |
| N1 | CA1 | CB1 | CG1 | 62.5° | 54.9° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| N1 | CA1 | CB1 | H5 | 178.6° | 175.0° |
| CA2 | CB2 | CG2 | H15 | 180.0° | 179.9° |
| CB2 | CA2 | N2 | C1 | 178.2° | 179.9° |
| CA2 | CB2 | CG2 | CD2 | 172.5° | 116.6° |
| CA2 | CB2 | CG2 | CD1 | 9.6° | 120.0° |
| CA2 | CB2 | CG2 | H16 | 81.5° | 1.6° |
| N2 | CA2 | CB2 | CG2 | 7.3° | 0.0° |
| CA2 | N2 | C1 | CA1 | 179.3° | 180.0° |
| N2 | CA2 | CB2 | H15 | 172.6° | 179.9° |
| CB2 | CG2 | CD2 | CD1 | 178.0° | 120.9° |
| CB2 | CG2 | CD2 | H16 | 91.0° | 118.2° |
| CB2 | CG2 | CD2 | CE2 | 179.2° | 104.2° |
| CB2 | CG2 | CD1 | H16 | 91.1° | 118.4° |
| CB2 | CG2 | CD1 | CE1 | 179.5° | 104.1° |
| CB2 | CG2 | CD1 | H17 | 0.5° | 75.8° |
| CB2 | CG2 | CD2 | H18 | 0.8° | 75.8° |
| C1 | CA1 | CB1 | HA1 | 121.8° | 119.9° |
| C1 | CA1 | CB1 | OG1 | 58.9° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 178.7° | 175.0° |
| C1 | CA1 | N1 | H | 180.0° | 60.1° |
| C1 | CA1 | N1 | H2 | 60.0° | 176.0° |
| C1 | CA1 | CB1 | H5 | 62.3° | 64.9° |
| N2 | C1 | CA1 | CB1 | 23.3° | 85.0° |
| N2 | C1 | CA1 | HA1 | 144.5° | 155.0° |
| CA1 | CB1 | OG1 | CG1 | 122.4° | 120.0° |
| CA1 | CB1 | OG1 | H5 | 120.2° | 120.0° |
| CA1 | CB1 | CG1 | H5 | 118.8° | 120.1° |
| CB1 | CA1 | N1 | H | 58.8° | 60.0° |
| CB1 | CA1 | N1 | H2 | 178.8° | 63.9° |
| CA1 | CB1 | CG1 | H6 | 180.0° | 60.0° |
| CA1 | CB1 | CG1 | H7 | 60.0° | 180.0° |
| CA1 | CB1 | CG1 | H8 | 60.0° | 60.1° |
| CA1 | CB1 | OG1 | H9 | 180.0° | 60.0° |
| CG2 | CD2 | CE2 | H18 | 180.0° | 180.0° |
| CD2 | CG2 | CD1 | H16 | 91.0° | 120.8° |
| CG2 | CD2 | CE2 | CL2 | 179.7° | 179.4° |
| CG2 | CD2 | CE2 | CZ | 0.7° | 0.6° |
| CD2 | CG2 | CD1 | CE1 | 1.5° | 16.7° |
| CD2 | CG2 | CB2 | H15 | 7.5° | 63.5° |
| CD2 | CG2 | CD1 | H17 | 178.5° | 163.4° |
| CE2 | CD2 | CG2 | CD1 | 1.2° | 16.6° |
| CD2 | CE2 | CL2 | CZ | 179.6° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.5° | 16.5° |
| CD2 | CE2 | CZ | O4 | 179.8° | 163.4° |
| CE2 | CD2 | CG2 | H16 | 89.8° | 137.5° |
| CG2 | CD1 | CE1 | H17 | 180.0° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 1.4° | 0.7° |
| CG2 | CD1 | CE1 | CL1 | 179.3° | 179.4° |
| CD1 | CG2 | CB2 | H15 | 170.4° | 59.9° |
| CD1 | CG2 | CD2 | H18 | 178.8° | 163.3° |
| CL2 | CE2 | CZ | CE1 | 179.9° | 163.4° |
| CL2 | CE2 | CZ | O4 | 0.6° | 16.6° |
| CL2 | CE2 | CD2 | H18 | 0.3° | 0.6° |
| CE2 | CZ | CE1 | CD1 | 0.9° | 16.5° |
| CE2 | CZ | CE1 | O4 | 179.3° | 179.9° |
| CE2 | CZ | CE1 | CL1 | 179.8° | 163.4° |
| CZ | CE2 | CD2 | H18 | 179.3° | 179.4° |
| CD1 | CE1 | CZ | CL1 | 179.3° | 179.9° |
| CD1 | CE1 | CZ | O4 | 179.8° | 163.4° |
| CE1 | CD1 | CG2 | H16 | 89.5° | 137.5° |
| OG1 | CB1 | CG1 | H5 | 118.4° | 120.0° |
| OG1 | CB1 | CA1 | HA1 | 179.2° | 175.0° |
| OG1 | CB1 | CG1 | H6 | 57.2° | 60.0° |
| OG1 | CB1 | CG1 | H7 | 177.2° | 60.0° |
| OG1 | CB1 | CG1 | H8 | 62.9° | 180.0° |
| CG1 | CB1 | CA1 | HA1 | 59.5° | 65.1° |
| CB1 | CG1 | H6 | H7 | 120.0° | 120.0° |
| CB1 | CG1 | H6 | H8 | 120.0° | 120.0° |
| CB1 | CG1 | H7 | H8 | 120.0° | 120.0° |
| CG1 | CB1 | OG1 | H9 | 57.6° | 60.0° |
| CZ | CE1 | CD1 | H17 | 178.6° | 179.3° |
| O4 | CZ | CE1 | CL1 | 0.5° | 16.6° |
| CL1 | CE1 | CD1 | H17 | 0.7° | 0.6° |
| H | N1 | CA1 | HA1 | 62.0° | 180.0° |
| H2 | N1 | CA1 | HA1 | 57.9° | 56.1° |
| HA1 | CA1 | CB1 | H5 | 59.5° | 55.0° |
| H5 | CB1 | CG1 | H6 | 61.2° | 179.9° |
| H5 | CB1 | CG1 | H7 | 58.8° | 60.0° |
| H5 | CB1 | CG1 | H8 | 178.7° | 60.0° |
| H5 | CB1 | OG1 | H9 | 59.8° | 180.0° |
| H6 | CG1 | H7 | H8 | 120.0° | 120.0° |
| HA31 | CA3 | C3 | OXT | 153.0° | 60.0° |
| HA32 | CA3 | C3 | OXT | 89.9° | 60.0° |
| H15 | CB2 | CG2 | H16 | 98.5° | 178.3° |
| H16 | CG2 | CD1 | H17 | 90.5° | 42.6° |
| H16 | CG2 | CD2 | H18 | 90.2° | 42.4° |
