MJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.24Å | |
| C3 | CA3 | sing | 1.51Å | 1.46Å | |
| CA3 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C2 | sing | 1.35Å | 1.39Å | |
| N3 | C1 | sing | 1.37Å | 1.39Å | |
| N1 | CA1 | sing | 1.47Å | 1.45Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| CA1 | C1 | sing | 1.51Å | 1.49Å | |
| CA1 | CB1 | sing | 1.53Å | 1.54Å | |
| C2 | CA2 | sing | 1.47Å | 1.44Å | |
| C1 | N2 | doub | 1.30Å | 1.32Å | |
| CG1 | CB1 | sing | 1.53Å | 1.51Å | |
| CB1 | OG1 | sing | 1.43Å | 1.43Å | |
| CA2 | N2 | sing | 1.37Å | 1.38Å | |
| CA2 | CB2 | doub | 1.38Å | 1.38Å | |
| CB2 | CG2 | sing | 1.46Å | 1.41Å | |
| CG2 | CD2 | sing | 1.40Å | 1.42Å | Aromatic |
| CG2 | CD1 | doub | 1.40Å | 1.46Å | Aromatic |
| F2 | CD2 | sing | 1.35Å | 1.35Å | |
| CD2 | CE2 | doub | 1.38Å | 1.37Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| CE2 | F1 | sing | 1.35Å | 1.36Å | |
| CE2 | CZ | sing | 1.39Å | 1.44Å | Aromatic |
| CE1 | CZ | doub | 1.39Å | 1.45Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.26Å | |
| CB1 | H11 | sing | 1.09Å | 1.10Å | |
| CB2 | H3 | sing | 1.08Å | 1.08Å | |
| CG1 | H4 | sing | 1.09Å | 1.10Å | |
| CG1 | H5 | sing | 1.09Å | 1.10Å | |
| CG1 | H6 | sing | 1.09Å | 1.10Å | |
| OG1 | H7 | sing | 0.97Å | 0.95Å | |
| CD1 | H9 | sing | 1.08Å | 1.08Å | |
| CE1 | H10 | sing | 1.08Å | 1.08Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | OXT | sing | 1.34Å | 1.41Å | |
| OH | H1 | 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 | 121.0° | 119.9° |
| O3 | C3 | OXT | 121.2° | 120.1° |
| C3 | CA3 | N3 | 114.9° | 109.5° |
| C3 | CA3 | HA31 | 108.1° | 109.4° |
| C3 | CA3 | HA32 | 108.1° | 109.5° |
| CA3 | C3 | OXT | 117.7° | 120.0° |
| CA3 | N3 | C2 | 122.6° | 125.8° |
| CA3 | N3 | C1 | 128.2° | 125.8° |
| N3 | CA3 | HA31 | 108.1° | 109.5° |
| N3 | CA3 | HA32 | 108.1° | 109.5° |
| C2 | N3 | C1 | 109.0° | 108.4° |
| N3 | C2 | O2 | 122.3° | 127.4° |
| N3 | C2 | CA2 | 103.9° | 105.3° |
| N3 | C1 | CA1 | 123.8° | 124.4° |
| N3 | C1 | N2 | 110.1° | 111.3° |
| N1 | CA1 | C1 | 107.5° | 109.5° |
| N1 | CA1 | CB1 | 113.9° | 109.5° |
| N1 | CA1 | HA1 | 108.6° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| O2 | C2 | CA2 | 133.9° | 127.4° |
| C1 | CA1 | CB1 | 111.3° | 109.5° |
| CA1 | C1 | N2 | 126.0° | 124.3° |
| C1 | CA1 | HA1 | 108.0° | 109.5° |
| CA1 | CB1 | CG1 | 112.4° | 109.5° |
| CA1 | CB1 | OG1 | 111.9° | 109.5° |
| CA1 | CB1 | H11 | 107.1° | 109.5° |
| CB1 | CA1 | HA1 | 107.4° | 109.4° |
| C2 | CA2 | N2 | 109.3° | 105.7° |
| C2 | CA2 | CB2 | 121.1° | 127.1° |
| C1 | N2 | CA2 | 107.7° | 109.3° |
| CG1 | CB1 | OG1 | 109.2° | 109.4° |
| CG1 | CB1 | H11 | 107.4° | 109.5° |
| CB1 | CG1 | H4 | 109.5° | 109.5° |
| CB1 | CG1 | H5 | 109.4° | 109.4° |
| CB1 | CG1 | H6 | 109.5° | 109.5° |
| OG1 | CB1 | H11 | 108.5° | 109.5° |
| CB1 | OG1 | H7 | 109.5° | 114.0° |
| N2 | CA2 | CB2 | 129.6° | 127.1° |
| CA2 | CB2 | CG2 | 128.3° | 120.0° |
| CA2 | CB2 | H3 | 115.8° | 120.0° |
| CB2 | CG2 | CD2 | 118.9° | 120.2° |
| CB2 | CG2 | CD1 | 126.8° | 120.1° |
| CG2 | CB2 | H3 | 115.8° | 120.0° |
| CD2 | CG2 | CD1 | 114.3° | 119.7° |
| CG2 | CD2 | F2 | 118.9° | 120.1° |
| CG2 | CD2 | CE2 | 122.6° | 119.8° |
| CG2 | CD1 | CE1 | 124.0° | 119.9° |
| CG2 | CD1 | H9 | 118.0° | 120.1° |
| F2 | CD2 | CE2 | 118.5° | 120.1° |
| CD2 | CE2 | F1 | 118.2° | 120.0° |
| CD2 | CE2 | CZ | 123.6° | 120.0° |
| CD1 | CE1 | CZ | 120.2° | 120.2° |
| CE1 | CD1 | H9 | 118.0° | 120.0° |
| CD1 | CE1 | H10 | 119.9° | 119.9° |
| F1 | CE2 | CZ | 118.1° | 120.0° |
| CE2 | CZ | CE1 | 115.1° | 120.3° |
| CE2 | CZ | OH | 122.5° | 119.8° |
| CE1 | CZ | OH | 122.1° | 119.9° |
| CZ | CE1 | H10 | 119.9° | 119.9° |
| CZ | OH | H1 | 109.5° | 114.0° |
| H4 | CG1 | H5 | 109.5° | 109.4° |
| H4 | CG1 | H6 | 109.5° | 109.5° |
| H5 | CG1 | H6 | 109.4° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
| H | N1 | H2 | 109.4° | 111.0° |
| 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 | 177.2° | 179.9° |
| O3 | C3 | CA3 | N3 | 156.3° | 0.1° |
| O3 | C3 | CA3 | HA31 | 82.9° | 120.0° |
| O3 | C3 | CA3 | HA32 | 35.5° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| C3 | CA3 | N3 | HA31 | 120.8° | 120.0° |
| C3 | CA3 | N3 | HA32 | 120.8° | 120.1° |
| C3 | CA3 | N3 | C2 | 87.7° | 89.9° |
| C3 | CA3 | N3 | C1 | 97.9° | 90.0° |
| C3 | CA3 | HA31 | HA32 | 117.5° | 120.0° |
| CA3 | C3 | OXT | HXT | 177.2° | 180.0° |
| CA3 | N3 | C2 | C1 | 175.4° | 179.9° |
| CA3 | N3 | C2 | O2 | 3.0° | 0.3° |
| CA3 | N3 | C1 | CA1 | 5.2° | 0.2° |
| CA3 | N3 | C2 | CA2 | 176.0° | 179.8° |
| CA3 | N3 | C1 | N2 | 176.7° | 179.9° |
| N3 | CA3 | HA31 | HA32 | 117.5° | 120.0° |
| N3 | CA3 | C3 | OXT | 26.5° | 180.0° |
| N3 | C2 | O2 | CA2 | 178.6° | 179.5° |
| C2 | N3 | C1 | CA1 | 179.7° | 179.7° |
| C2 | N3 | C1 | N2 | 1.7° | 0.0° |
| N3 | C2 | CA2 | N2 | 0.6° | 0.4° |
| N3 | C2 | CA2 | CB2 | 176.7° | 180.0° |
| C2 | N3 | CA3 | HA31 | 151.5° | 30.1° |
| C2 | N3 | CA3 | HA32 | 33.1° | 150.0° |
| N3 | C1 | CA1 | N1 | 78.3° | 144.7° |
| C1 | N3 | C2 | O2 | 178.4° | 179.8° |
| N3 | C1 | CA1 | N2 | 177.7° | 179.7° |
| N3 | C1 | CA1 | CB1 | 156.4° | 95.2° |
| C1 | N3 | C2 | CA2 | 0.6° | 0.3° |
| N3 | C1 | N2 | CA2 | 2.0° | 0.2° |
| N3 | C1 | CA1 | HA1 | 38.7° | 24.7° |
| C1 | N3 | CA3 | HA31 | 23.0° | 150.0° |
| C1 | N3 | CA3 | HA32 | 141.4° | 30.1° |
| N1 | CA1 | C1 | CB1 | 125.4° | 120.0° |
| N1 | CA1 | C1 | HA1 | 117.0° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 120.3° | 120.0° |
| N1 | CA1 | C1 | N2 | 104.0° | 35.0° |
| N1 | CA1 | CB1 | CG1 | 56.0° | 55.0° |
| N1 | CA1 | CB1 | OG1 | 67.3° | 65.0° |
| N1 | CA1 | CB1 | H11 | 173.8° | 175.0° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| O2 | C2 | CA2 | N2 | 179.4° | 180.0° |
| O2 | C2 | CA2 | CB2 | 2.1° | 0.4° |
| C1 | CA1 | CB1 | HA1 | 118.0° | 120.0° |
| C1 | CA1 | CB1 | CG1 | 177.7° | 175.0° |
| C1 | CA1 | CB1 | OG1 | 54.3° | 55.0° |
| CA1 | C1 | N2 | CA2 | 180.0° | 180.0° |
| C1 | CA1 | CB1 | H11 | 64.5° | 65.0° |
| C1 | CA1 | N1 | H | 180.0° | 60.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 176.1° |
| CB1 | CA1 | C1 | N2 | 21.3° | 85.1° |
| CA1 | CB1 | CG1 | OG1 | 124.8° | 120.0° |
| CA1 | CB1 | CG1 | H11 | 117.6° | 120.1° |
| CA1 | CB1 | OG1 | H11 | 118.0° | 120.0° |
| CA1 | CB1 | CG1 | H4 | 180.0° | 180.0° |
| CA1 | CB1 | CG1 | H5 | 60.0° | 60.0° |
| CA1 | CB1 | CG1 | H6 | 60.0° | 59.9° |
| CA1 | CB1 | OG1 | H7 | 180.0° | 180.0° |
| CB1 | CA1 | N1 | H | 56.2° | 60.0° |
| CB1 | CA1 | N1 | H2 | 176.2° | 63.9° |
| C2 | CA2 | N2 | C1 | 1.6° | 0.4° |
| C2 | CA2 | N2 | CB2 | 177.0° | 179.6° |
| C2 | CA2 | CB2 | CG2 | 169.1° | 174.0° |
| C2 | CA2 | CB2 | H3 | 10.9° | 6.0° |
| C1 | N2 | CA2 | CB2 | 175.4° | 180.0° |
| N2 | C1 | CA1 | HA1 | 139.0° | 155.0° |
| CG1 | CB1 | OG1 | H11 | 116.8° | 120.0° |
| CB1 | CG1 | H4 | H5 | 120.0° | 120.0° |
| CB1 | CG1 | H4 | H6 | 120.0° | 120.1° |
| CB1 | CG1 | H5 | H6 | 120.0° | 120.0° |
| CG1 | CB1 | OG1 | H7 | 54.9° | 60.0° |
| CG1 | CB1 | CA1 | HA1 | 64.3° | 65.0° |
| OG1 | CB1 | CG1 | H4 | 55.2° | 60.0° |
| OG1 | CB1 | CG1 | H5 | 175.2° | 180.0° |
| OG1 | CB1 | CG1 | H6 | 64.9° | 60.0° |
| OG1 | CB1 | CA1 | HA1 | 172.3° | 175.0° |
| N2 | CA2 | CB2 | CG2 | 7.6° | 5.6° |
| N2 | CA2 | CB2 | H3 | 172.4° | 174.5° |
| CA2 | CB2 | CG2 | H3 | 180.0° | 180.0° |
| CA2 | CB2 | CG2 | CD2 | 160.4° | 162.8° |
| CA2 | CB2 | CG2 | CD1 | 17.4° | 17.0° |
| CB2 | CG2 | CD2 | CD1 | 178.1° | 179.8° |
| CB2 | CG2 | CD2 | F2 | 0.7° | 0.0° |
| CB2 | CG2 | CD2 | CE2 | 179.9° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 179.1° | 180.0° |
| CB2 | CG2 | CD1 | H9 | 0.9° | 0.0° |
| CG2 | CD2 | F2 | CE2 | 179.2° | 180.0° |
| CD2 | CG2 | CD1 | CE1 | 3.0° | 0.3° |
| CG2 | CD2 | CE2 | F1 | 178.2° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 2.4° | 0.0° |
| CD2 | CG2 | CB2 | H3 | 19.6° | 17.2° |
| CD2 | CG2 | CD1 | H9 | 177.0° | 179.7° |
| CD1 | CG2 | CD2 | F2 | 178.8° | 179.7° |
| CD1 | CG2 | CD2 | CE2 | 2.1° | 0.3° |
| CG2 | CD1 | CE1 | H9 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 4.0° | 0.0° |
| CD1 | CG2 | CB2 | H3 | 162.6° | 163.1° |
| CG2 | CD1 | CE1 | H10 | 176.0° | 180.0° |
| F2 | CD2 | CE2 | F1 | 2.7° | 0.0° |
| F2 | CD2 | CE2 | CZ | 178.5° | 180.0° |
| CD2 | CE2 | F1 | CZ | 176.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 3.1° | 0.3° |
| CD2 | CE2 | CZ | OH | 177.3° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 3.8° | 0.3° |
| CD1 | CE1 | CZ | H10 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | OH | 178.1° | 180.0° |
| F1 | CE2 | CZ | CE1 | 178.9° | 179.7° |
| F1 | CE2 | CZ | OH | 6.9° | 0.0° |
| CE2 | CZ | CE1 | OH | 174.2° | 179.7° |
| CE2 | CZ | CE1 | H10 | 176.2° | 179.7° |
| CE2 | CZ | OH | H1 | 180.0° | 89.7° |
| CZ | CE1 | CD1 | H9 | 176.0° | 180.0° |
| CE1 | CZ | OH | H1 | 6.2° | 89.9° |
| OH | CZ | CE1 | H10 | 2.0° | 0.0° |
| H11 | CB1 | CG1 | H4 | 62.4° | 59.9° |
| H11 | CB1 | CG1 | H5 | 57.7° | 60.0° |
| H11 | CB1 | CG1 | H6 | 177.6° | 180.0° |
| H11 | CB1 | OG1 | H7 | 62.0° | 60.0° |
| H11 | CB1 | CA1 | HA1 | 53.5° | 55.0° |
| H4 | CG1 | H5 | H6 | 120.0° | 120.0° |
| H9 | CD1 | CE1 | H10 | 4.0° | 0.1° |
| HA1 | CA1 | N1 | H | 63.4° | 179.9° |
| HA1 | CA1 | N1 | H2 | 56.6° | 56.0° |
| HA31 | CA3 | C3 | OXT | 94.3° | 60.0° |
| HA32 | CA3 | C3 | OXT | 147.3° | 60.0° |
