4NT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.25Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| CA3 | C3 | sing | 1.51Å | 1.46Å | |
| CA3 | N3 | sing | 1.46Å | 1.46Å | |
| C2 | N3 | sing | 1.35Å | 1.43Å | |
| C2 | CA2 | sing | 1.47Å | 1.49Å | |
| N3 | C1 | sing | 1.37Å | 1.44Å | |
| CA2 | CB2 | doub | 1.38Å | 1.39Å | |
| CA2 | N2 | sing | 1.37Å | 1.38Å | |
| N1 | CA1 | sing | 1.47Å | 1.43Å | |
| CB2 | CG2 | sing | 1.47Å | 1.42Å | |
| C1 | N2 | doub | 1.30Å | 1.31Å | |
| C1 | CA1 | sing | 1.51Å | 1.48Å | |
| CD2 | CG2 | sing | 1.40Å | 1.48Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.41Å | Aromatic |
| CA1 | CB1 | sing | 1.53Å | 1.57Å | |
| CG2 | CD1 | doub | 1.40Å | 1.49Å | Aromatic |
| CE2 | CZ | sing | 1.39Å | 1.49Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CB1 | OG1 | sing | 1.43Å | 1.42Å | |
| CB1 | CG1 | sing | 1.53Å | 1.53Å | |
| CZ | CE1 | doub | 1.39Å | 1.50Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.25Å | |
| CE1 | CL1 | sing | 1.74Å | 1.75Å | |
| 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 | |
| CB2 | H13 | sing | 1.08Å | 1.08Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å | |
| CD2 | H16 | sing | 1.08Å | 1.08Å | |
| CE2 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | OXT | sing | 1.34Å | 1.65Å | |
| OH | H3 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 123.9° | 120.0° |
| O3 | C3 | OXT | 131.9° | 120.0° |
| O2 | C2 | N3 | 124.6° | 127.4° |
| O2 | C2 | CA2 | 131.1° | 127.4° |
| C3 | CA3 | N3 | 124.2° | 109.5° |
| C3 | CA3 | HA31 | 105.7° | 109.5° |
| C3 | CA3 | HA32 | 105.7° | 109.4° |
| CA3 | C3 | OXT | 100.9° | 120.0° |
| CA3 | N3 | C2 | 127.8° | 125.8° |
| CA3 | N3 | C1 | 127.0° | 125.8° |
| N3 | CA3 | HA31 | 105.7° | 109.5° |
| N3 | CA3 | HA32 | 105.7° | 109.5° |
| N3 | C2 | CA2 | 104.3° | 105.2° |
| C2 | N3 | C1 | 105.2° | 108.4° |
| C2 | CA2 | CB2 | 120.6° | 127.1° |
| C2 | CA2 | N2 | 109.6° | 105.7° |
| N3 | C1 | N2 | 113.6° | 111.3° |
| N3 | C1 | CA1 | 123.1° | 124.4° |
| CB2 | CA2 | N2 | 129.8° | 127.2° |
| CA2 | CB2 | CG2 | 132.3° | 120.0° |
| CA2 | CB2 | H13 | 113.8° | 120.0° |
| CA2 | N2 | C1 | 107.4° | 109.3° |
| N1 | CA1 | C1 | 103.0° | 109.5° |
| N1 | CA1 | CB1 | 108.2° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 111.9° | 109.5° |
| CB2 | CG2 | CD2 | 123.1° | 120.1° |
| CB2 | CG2 | CD1 | 120.7° | 120.1° |
| CG2 | CB2 | H13 | 113.8° | 120.0° |
| N2 | C1 | CA1 | 123.3° | 124.3° |
| C1 | CA1 | CB1 | 112.7° | 109.5° |
| C1 | CA1 | HA1 | 111.0° | 109.5° |
| CG2 | CD2 | CE2 | 122.9° | 119.9° |
| CD2 | CG2 | CD1 | 116.2° | 119.8° |
| CG2 | CD2 | H16 | 118.6° | 120.1° |
| CD2 | CE2 | CZ | 120.9° | 120.1° |
| CE2 | CD2 | H16 | 118.5° | 120.0° |
| CD2 | CE2 | H17 | 119.6° | 119.9° |
| CA1 | CB1 | OG1 | 111.5° | 109.5° |
| CA1 | CB1 | CG1 | 110.9° | 109.5° |
| CB1 | CA1 | HA1 | 109.9° | 109.5° |
| CA1 | CB1 | H5 | 108.6° | 109.5° |
| CG2 | CD1 | CE1 | 121.3° | 119.8° |
| CG2 | CD1 | H15 | 119.3° | 120.1° |
| CE2 | CZ | CE1 | 116.3° | 120.3° |
| CE2 | CZ | OH | 122.7° | 119.9° |
| CZ | CE2 | H17 | 119.6° | 120.0° |
| CD1 | CE1 | CZ | 122.4° | 120.1° |
| CD1 | CE1 | CL1 | 121.4° | 119.9° |
| CE1 | CD1 | H15 | 119.3° | 120.1° |
| OG1 | CB1 | CG1 | 106.1° | 109.4° |
| OG1 | CB1 | H5 | 110.6° | 109.5° |
| CB1 | OG1 | H9 | 109.5° | 114.0° |
| CG1 | CB1 | H5 | 109.0° | 109.5° |
| CB1 | CG1 | H6 | 109.5° | 109.5° |
| CB1 | CG1 | H7 | 109.5° | 109.5° |
| CB1 | CG1 | H8 | 109.5° | 109.4° |
| CE1 | CZ | OH | 121.0° | 119.9° |
| CZ | CE1 | CL1 | 116.3° | 120.0° |
| CZ | OH | H3 | 109.5° | 114.0° |
| H | N1 | H2 | 109.4° | 111.0° |
| H6 | CG1 | H7 | 109.5° | 109.5° |
| 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 | 161.6° | 180.0° |
| O3 | C3 | CA3 | N3 | 132.0° | 0.0° |
| O3 | C3 | CA3 | HA31 | 106.0° | 120.0° |
| O3 | C3 | CA3 | HA32 | 10.0° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| O2 | C2 | N3 | CA3 | 0.2° | 0.1° |
| O2 | C2 | N3 | CA2 | 179.1° | 179.7° |
| O2 | C2 | N3 | C1 | 179.4° | 180.0° |
| O2 | C2 | CA2 | CB2 | 0.9° | 0.3° |
| O2 | C2 | CA2 | N2 | 179.8° | 179.9° |
| C3 | CA3 | N3 | HA31 | 122.0° | 120.0° |
| C3 | CA3 | N3 | HA32 | 122.0° | 120.0° |
| C3 | CA3 | N3 | C2 | 81.2° | 90.1° |
| C3 | CA3 | N3 | C1 | 99.3° | 90.1° |
| C3 | CA3 | HA31 | HA32 | 113.4° | 120.0° |
| CA3 | C3 | OXT | HXT | 159.4° | 180.0° |
| CA3 | N3 | C2 | C1 | 179.5° | 179.9° |
| CA3 | N3 | C2 | CA2 | 179.3° | 179.8° |
| CA3 | N3 | C1 | N2 | 179.9° | 180.0° |
| CA3 | N3 | C1 | CA1 | 0.7° | 0.2° |
| N3 | CA3 | HA31 | HA32 | 113.4° | 120.0° |
| N3 | CA3 | C3 | OXT | 29.6° | 180.0° |
| N3 | C2 | CA2 | CB2 | 179.9° | 179.9° |
| N3 | C2 | CA2 | N2 | 0.7° | 0.4° |
| C2 | N3 | C1 | N2 | 0.3° | 0.1° |
| C2 | N3 | C1 | CA1 | 179.7° | 179.7° |
| C2 | N3 | CA3 | HA31 | 156.7° | 29.9° |
| C2 | N3 | CA3 | HA32 | 40.8° | 149.9° |
| CA2 | C2 | N3 | C1 | 0.2° | 0.3° |
| C2 | CA2 | CB2 | N2 | 179.2° | 179.6° |
| C2 | CA2 | CB2 | CG2 | 169.8° | 174.7° |
| C2 | CA2 | N2 | C1 | 0.9° | 0.4° |
| C2 | CA2 | CB2 | H13 | 10.2° | 5.4° |
| N3 | C1 | N2 | CA2 | 0.8° | 0.2° |
| N3 | C1 | CA1 | N1 | 87.0° | 144.8° |
| N3 | C1 | N2 | CA1 | 179.4° | 179.8° |
| N3 | C1 | CA1 | CB1 | 156.6° | 95.2° |
| N3 | C1 | CA1 | HA1 | 32.8° | 24.8° |
| C1 | N3 | CA3 | HA31 | 22.7° | 150.0° |
| C1 | N3 | CA3 | HA32 | 138.7° | 29.9° |
| CA2 | CB2 | CG2 | H13 | 180.0° | 179.9° |
| CB2 | CA2 | N2 | C1 | 179.8° | 180.0° |
| CA2 | CB2 | CG2 | CD2 | 155.2° | 5.6° |
| CA2 | CB2 | CG2 | CD1 | 24.9° | 174.1° |
| N2 | CA2 | CB2 | CG2 | 10.9° | 5.7° |
| CA2 | N2 | C1 | CA1 | 179.8° | 180.0° |
| N2 | CA2 | CB2 | H13 | 169.1° | 174.2° |
| N1 | CA1 | C1 | N2 | 93.6° | 35.0° |
| N1 | CA1 | C1 | CB1 | 116.4° | 120.0° |
| N1 | CA1 | C1 | HA1 | 119.9° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 122.4° | 120.0° |
| N1 | CA1 | CB1 | OG1 | 53.2° | 65.0° |
| N1 | CA1 | CB1 | CG1 | 64.8° | 55.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| N1 | CA1 | CB1 | H5 | 175.4° | 175.0° |
| CB2 | CG2 | CD2 | CD1 | 179.9° | 179.7° |
| CB2 | CG2 | CD2 | CE2 | 179.6° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 179.8° | 180.0° |
| CB2 | CG2 | CD1 | H15 | 0.3° | 0.1° |
| CB2 | CG2 | CD2 | H16 | 0.3° | 0.0° |
| N2 | C1 | CA1 | CB1 | 22.8° | 85.0° |
| N2 | C1 | CA1 | HA1 | 146.5° | 155.0° |
| C1 | CA1 | CB1 | HA1 | 124.3° | 120.0° |
| C1 | CA1 | CB1 | OG1 | 60.0° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 178.0° | 175.0° |
| C1 | CA1 | N1 | H | 180.0° | 64.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 60.0° |
| C1 | CA1 | CB1 | H5 | 62.1° | 65.0° |
| CG2 | CD2 | CE2 | H16 | 180.0° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 0.6° | 0.0° |
| CD2 | CG2 | CD1 | CE1 | 0.1° | 0.2° |
| CD2 | CG2 | CB2 | H13 | 24.8° | 174.3° |
| CD2 | CG2 | CD1 | H15 | 179.9° | 179.8° |
| CG2 | CD2 | CE2 | H17 | 179.4° | 180.0° |
| CE2 | CD2 | CG2 | CD1 | 0.5° | 0.3° |
| CD2 | CE2 | CZ | H17 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.2° |
| CD2 | CE2 | CZ | OH | 179.9° | 180.0° |
| CA1 | CB1 | OG1 | CG1 | 120.9° | 120.0° |
| CA1 | CB1 | OG1 | H5 | 121.0° | 120.0° |
| CA1 | CB1 | CG1 | H5 | 119.6° | 120.0° |
| CB1 | CA1 | N1 | H | 60.5° | 176.0° |
| CB1 | CA1 | N1 | H2 | 179.5° | 60.0° |
| CA1 | CB1 | CG1 | H6 | 180.0° | 60.0° |
| CA1 | CB1 | CG1 | H7 | 60.0° | 180.0° |
| CA1 | CB1 | CG1 | H8 | 60.0° | 60.0° |
| CA1 | CB1 | OG1 | H9 | 180.0° | 60.0° |
| CG2 | CD1 | CE1 | H15 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 0.6° | 0.0° |
| CG2 | CD1 | CE1 | CL1 | 180.0° | 180.0° |
| CD1 | CG2 | CB2 | H13 | 155.1° | 6.0° |
| CD1 | CG2 | CD2 | H16 | 179.5° | 179.7° |
| CE2 | CZ | CE1 | CD1 | 0.5° | 0.3° |
| CE2 | CZ | CE1 | OH | 179.8° | 179.7° |
| CE2 | CZ | CE1 | CL1 | 179.9° | 179.8° |
| CZ | CE2 | CD2 | H16 | 179.4° | 180.0° |
| CE2 | CZ | OH | H3 | 180.0° | 90.0° |
| CD1 | CE1 | CZ | CL1 | 179.4° | 179.9° |
| CD1 | CE1 | CZ | OH | 179.3° | 180.0° |
| OG1 | CB1 | CG1 | H5 | 119.1° | 120.0° |
| OG1 | CB1 | CA1 | HA1 | 175.6° | 175.0° |
| OG1 | CB1 | CG1 | H6 | 58.8° | 60.0° |
| OG1 | CB1 | CG1 | H7 | 178.8° | 60.0° |
| OG1 | CB1 | CG1 | H8 | 61.2° | 180.0° |
| CG1 | CB1 | CA1 | HA1 | 57.6° | 65.0° |
| CB1 | CG1 | H6 | H7 | 120.0° | 120.0° |
| CB1 | CG1 | H6 | H8 | 120.0° | 120.0° |
| CB1 | CG1 | H7 | H8 | 120.0° | 119.9° |
| CG1 | CB1 | OG1 | H9 | 59.1° | 60.0° |
| CZ | CE1 | CD1 | H15 | 179.3° | 180.0° |
| CE1 | CZ | CE2 | H17 | 179.9° | 179.7° |
| CE1 | CZ | OH | H3 | 0.1° | 90.3° |
| OH | CZ | CE1 | CL1 | 0.1° | 0.1° |
| OH | CZ | CE2 | H17 | 0.1° | 0.0° |
| CL1 | CE1 | CD1 | H15 | 0.0° | 0.0° |
| H | N1 | CA1 | HA1 | 60.7° | 56.0° |
| H2 | N1 | CA1 | HA1 | 59.3° | 180.0° |
| HA1 | CA1 | CB1 | H5 | 62.2° | 55.0° |
| H5 | CB1 | CG1 | H6 | 60.4° | 180.0° |
| H5 | CB1 | CG1 | H7 | 59.6° | 60.0° |
| H5 | CB1 | CG1 | H8 | 179.6° | 60.0° |
| H5 | CB1 | OG1 | H9 | 59.0° | 180.0° |
| H6 | CG1 | H7 | H8 | 120.0° | 120.0° |
| HA31 | CA3 | C3 | OXT | 92.4° | 60.0° |
| HA32 | CA3 | C3 | OXT | 151.6° | 60.0° |
| H16 | CD2 | CE2 | H17 | 0.5° | 0.0° |
