4KJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | OH | sing | 1.43Å | 1.46Å | |
| C2 | NH2 | sing | 1.47Å | 1.45Å | |
| OH | NH2 | sing | 1.42Å | 1.49Å | |
| NH2 | CZ | sing | 1.38Å | 1.36Å | |
| CZ | NH1 | doub | 1.30Å | 1.34Å | |
| CZ | NE | sing | 1.37Å | 1.35Å | |
| CD | NE | doub | 1.29Å | 1.38Å | |
| CD | CG | sing | 1.51Å | 1.52Å | |
| OD1 | C | doub | 1.21Å | 1.24Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | OD2 | sing | 1.34Å | 1.24Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| OD2 | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CG | H9 | sing | 1.09Å | 1.10Å | |
| CD | H10 | sing | 1.08Å | 1.08Å | |
| NH1 | H11 | sing | 0.97Å | 1.00Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | OH | NH2 | 114.1° | 114.0° |
| OH | C1 | H15 | 109.5° | 109.5° |
| OH | C1 | H16 | 109.5° | 109.5° |
| OH | C1 | H17 | 109.4° | 109.5° |
| C2 | NH2 | OH | 115.8° | 120.0° |
| C2 | NH2 | CZ | 121.3° | 120.0° |
| NH2 | C2 | H12 | 109.5° | 109.5° |
| NH2 | C2 | H13 | 109.5° | 109.5° |
| NH2 | C2 | H14 | 109.4° | 109.5° |
| OH | NH2 | CZ | 122.8° | 120.0° |
| NH2 | CZ | NH1 | 120.6° | 120.0° |
| NH2 | CZ | NE | 123.5° | 120.0° |
| NH1 | CZ | NE | 115.9° | 120.0° |
| CZ | NH1 | H11 | 112.0° | 120.0° |
| CZ | NE | CD | 124.1° | 120.0° |
| NE | CD | CG | 120.9° | 120.0° |
| NE | CD | H10 | 119.5° | 120.0° |
| CD | CG | CB | 108.4° | 109.5° |
| CD | CG | H8 | 109.7° | 109.5° |
| CD | CG | H9 | 109.7° | 109.5° |
| CG | CD | H10 | 119.6° | 120.0° |
| OD1 | C | CA | 121.6° | 120.0° |
| OD1 | C | OD2 | 118.4° | 120.0° |
| CG | CB | CA | 114.7° | 109.5° |
| CG | CB | H6 | 108.1° | 109.5° |
| CG | CB | H7 | 108.1° | 109.5° |
| CB | CG | H8 | 109.7° | 109.5° |
| CB | CG | H9 | 109.7° | 109.5° |
| CB | CA | C | 109.4° | 109.5° |
| CB | CA | N | 110.2° | 109.5° |
| CB | CA | H2 | 108.9° | 109.4° |
| CA | CB | H6 | 108.1° | 109.4° |
| CA | CB | H7 | 108.1° | 109.4° |
| CA | C | OD2 | 119.9° | 120.0° |
| C | CA | N | 109.1° | 109.5° |
| C | CA | H2 | 109.1° | 109.5° |
| C | OD2 | H1 | 109.5° | 117.0° |
| N | CA | H2 | 110.1° | 109.4° |
| CA | N | H3 | 109.5° | 111.0° |
| CA | N | H4 | 109.5° | 111.0° |
| H3 | N | H4 | 109.4° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H8 | CG | H9 | 109.5° | 109.4° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H14 | 109.4° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | OH | NH2 | C2 | 54.5° | 90.0° |
| C1 | OH | NH2 | CZ | 128.5° | 90.0° |
| OH | C1 | H15 | H16 | 120.0° | 120.0° |
| OH | C1 | H15 | H17 | 120.0° | 120.0° |
| OH | C1 | H16 | H17 | 119.9° | 120.0° |
| C2 | NH2 | OH | CZ | 177.1° | 180.0° |
| C2 | NH2 | CZ | NH1 | 12.7° | 180.0° |
| C2 | NH2 | CZ | NE | 168.9° | 0.0° |
| NH2 | C2 | H12 | H13 | 120.0° | 120.0° |
| NH2 | C2 | H12 | H14 | 120.0° | 120.0° |
| NH2 | C2 | H13 | H14 | 120.0° | 120.0° |
| OH | NH2 | CZ | NH1 | 164.2° | 0.0° |
| OH | NH2 | CZ | NE | 14.1° | 180.0° |
| OH | NH2 | C2 | H12 | 180.0° | 90.0° |
| OH | NH2 | C2 | H13 | 60.0° | 30.0° |
| OH | NH2 | C2 | H14 | 60.0° | 150.0° |
| NH2 | OH | C1 | H15 | 180.0° | 60.0° |
| NH2 | OH | C1 | H16 | 60.0° | 60.0° |
| NH2 | OH | C1 | H17 | 60.0° | 180.0° |
| NH2 | CZ | NH1 | NE | 178.5° | 179.9° |
| NH2 | CZ | NE | CD | 9.0° | 174.5° |
| NH2 | CZ | NH1 | H11 | 178.5° | 174.7° |
| CZ | NH2 | C2 | H12 | 2.9° | 90.0° |
| CZ | NH2 | C2 | H13 | 122.9° | 150.0° |
| CZ | NH2 | C2 | H14 | 117.1° | 30.0° |
| NH1 | CZ | NE | CD | 172.6° | 5.5° |
| CZ | NE | CD | CG | 168.1° | 175.0° |
| CZ | NE | CD | H10 | 11.8° | 5.0° |
| NE | CZ | NH1 | H11 | 0.0° | 5.4° |
| NE | CD | CG | H10 | 180.0° | 180.0° |
| NE | CD | CG | CB | 52.2° | 125.0° |
| NE | CD | CG | H8 | 67.6° | 5.0° |
| NE | CD | CG | H9 | 172.1° | 115.0° |
| CD | CG | CB | H8 | 119.8° | 120.0° |
| CD | CG | CB | H9 | 119.8° | 120.0° |
| CD | CG | CB | CA | 153.4° | 180.0° |
| CD | CG | CB | H6 | 85.9° | 60.0° |
| CD | CG | CB | H7 | 32.6° | 60.0° |
| CD | CG | H8 | H9 | 120.5° | 120.0° |
| OD1 | C | CA | CB | 54.6° | 99.9° |
| OD1 | C | CA | OD2 | 179.8° | 179.9° |
| OD1 | C | CA | N | 175.1° | 20.1° |
| OD1 | C | OD2 | H1 | 0.0° | 0.1° |
| OD1 | C | CA | H2 | 64.5° | 140.1° |
| CG | CB | CA | H6 | 120.8° | 120.0° |
| CG | CB | CA | H7 | 120.8° | 120.0° |
| CG | CB | CA | C | 179.1° | 175.0° |
| CG | CB | CA | N | 59.2° | 65.0° |
| CG | CB | CA | H2 | 61.7° | 55.0° |
| CG | CB | H6 | H7 | 117.6° | 120.1° |
| CB | CG | H8 | H9 | 120.5° | 120.0° |
| CB | CG | CD | H10 | 127.7° | 55.0° |
| CB | CA | C | N | 120.5° | 120.0° |
| CB | CA | C | H2 | 119.1° | 120.0° |
| CB | CA | C | OD2 | 125.2° | 79.9° |
| CB | CA | N | H2 | 120.2° | 119.9° |
| CB | CA | N | H3 | 180.0° | 60.1° |
| CB | CA | N | H4 | 60.0° | 63.9° |
| CA | CB | H6 | H7 | 117.6° | 119.9° |
| CA | CB | CG | H8 | 33.5° | 60.0° |
| CA | CB | CG | H9 | 86.8° | 60.0° |
| C | CA | N | H2 | 119.7° | 120.0° |
| CA | C | OD2 | H1 | 179.8° | 180.0° |
| C | CA | N | H3 | 59.9° | 60.0° |
| C | CA | N | H4 | 60.1° | 176.0° |
| C | CA | CB | H6 | 60.1° | 65.0° |
| C | CA | CB | H7 | 58.3° | 55.0° |
| OD2 | C | CA | N | 4.7° | 160.0° |
| OD2 | C | CA | H2 | 115.7° | 40.1° |
| CA | N | H3 | H4 | 120.0° | 123.9° |
| N | CA | CB | H6 | 180.0° | 55.0° |
| N | CA | CB | H7 | 61.6° | 175.0° |
| H2 | CA | N | H3 | 59.8° | 180.0° |
| H2 | CA | N | H4 | 179.8° | 56.0° |
| H2 | CA | CB | H6 | 59.1° | 175.0° |
| H2 | CA | CB | H7 | 177.6° | 65.1° |
| H6 | CB | CG | H8 | 154.3° | 180.0° |
| H6 | CB | CG | H9 | 34.0° | 60.0° |
| H7 | CB | CG | H8 | 87.2° | 60.0° |
| H7 | CB | CG | H9 | 152.4° | 180.0° |
| H8 | CG | CD | H10 | 112.4° | 175.0° |
| H9 | CG | CD | H10 | 7.9° | 65.0° |
| H12 | C2 | H13 | H14 | 120.0° | 120.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
