3KJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH | NH2 | sing | 1.42Å | 1.39Å | |
| C1 | NH2 | sing | 1.46Å | 1.46Å | |
| NH2 | CZ | sing | 1.38Å | 1.35Å | |
| CZ | NH1 | doub | 1.30Å | 1.27Å | |
| CZ | NE | sing | 1.37Å | 1.34Å | |
| CD | NE | sing | 1.46Å | 1.46Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| OA2 | C | doub | 1.21Å | 1.25Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | OA1 | sing | 1.34Å | 1.25Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| OA1 | 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 | 1.09Å | 1.10Å | |
| CD | H11 | sing | 1.09Å | 1.10Å | |
| NE | H12 | sing | 0.97Å | 1.00Å | |
| NH1 | H13 | sing | 0.97Å | 1.00Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| OH | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | NH2 | C1 | 112.5° | 120.0° |
| OH | NH2 | CZ | 114.0° | 120.0° |
| NH2 | OH | H18 | 109.5° | 114.0° |
| C1 | NH2 | CZ | 123.5° | 120.0° |
| NH2 | C1 | H15 | 109.5° | 109.5° |
| NH2 | C1 | H16 | 109.5° | 109.5° |
| NH2 | C1 | H17 | 109.5° | 109.5° |
| NH2 | CZ | NH1 | 120.5° | 119.9° |
| NH2 | CZ | NE | 120.3° | 120.0° |
| NH1 | CZ | NE | 119.2° | 120.0° |
| CZ | NH1 | H13 | 112.0° | 119.9° |
| CZ | NE | CD | 126.2° | 120.0° |
| CZ | NE | H12 | 116.9° | 120.0° |
| NE | CD | CG | 107.5° | 109.5° |
| NE | CD | H10 | 110.0° | 109.5° |
| NE | CD | H11 | 110.0° | 109.5° |
| CD | NE | H12 | 116.9° | 119.9° |
| CD | CG | CB | 113.9° | 109.5° |
| CD | CG | H8 | 108.3° | 109.5° |
| CD | CG | H9 | 108.4° | 109.4° |
| CG | CD | H10 | 109.9° | 109.5° |
| CG | CD | H11 | 109.9° | 109.4° |
| OA2 | C | CA | 118.9° | 120.0° |
| OA2 | C | OA1 | 121.6° | 120.0° |
| CG | CB | CA | 111.2° | 109.5° |
| CG | CB | H6 | 109.0° | 109.5° |
| CG | CB | H7 | 109.0° | 109.5° |
| CB | CG | H8 | 108.4° | 109.5° |
| CB | CG | H9 | 108.3° | 109.5° |
| CB | CA | C | 112.7° | 109.5° |
| CB | CA | N | 108.6° | 109.5° |
| CB | CA | H2 | 108.2° | 109.5° |
| CA | CB | H6 | 109.1° | 109.4° |
| CA | CB | H7 | 109.1° | 109.4° |
| CA | C | OA1 | 119.5° | 120.0° |
| C | CA | N | 109.6° | 109.5° |
| C | CA | H2 | 108.4° | 109.5° |
| C | OA1 | H1 | 109.5° | 117.0° |
| N | CA | H2 | 109.2° | 109.4° |
| CA | N | H3 | 109.5° | 110.9° |
| CA | N | H4 | 109.4° | 111.0° |
| H3 | N | H4 | 109.5° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H8 | CG | H9 | 109.4° | 109.4° |
| H10 | CD | H11 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.4° | 109.5° |
| H15 | C1 | H17 | 109.4° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | NH2 | C1 | CZ | 143.3° | 179.9° |
| OH | NH2 | CZ | NH1 | 9.4° | 179.9° |
| OH | NH2 | CZ | NE | 171.6° | 0.1° |
| OH | NH2 | C1 | H15 | 180.0° | 180.0° |
| OH | NH2 | C1 | H16 | 60.0° | 59.9° |
| OH | NH2 | C1 | H17 | 60.0° | 60.0° |
| C1 | NH2 | CZ | NH1 | 133.5° | 0.0° |
| C1 | NH2 | CZ | NE | 45.6° | 180.0° |
| NH2 | C1 | H15 | H16 | 120.0° | 120.0° |
| NH2 | C1 | H15 | H17 | 120.0° | 120.0° |
| NH2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | NH2 | OH | H18 | 180.0° | 0.1° |
| NH2 | CZ | NH1 | NE | 179.1° | 180.0° |
| NH2 | CZ | NE | CD | 2.3° | 180.0° |
| NH2 | CZ | NE | H12 | 177.8° | 0.0° |
| NH2 | CZ | NH1 | H13 | 179.0° | 180.0° |
| CZ | NH2 | C1 | H15 | 36.7° | 0.0° |
| CZ | NH2 | C1 | H16 | 83.3° | 120.0° |
| CZ | NH2 | C1 | H17 | 156.7° | 120.0° |
| CZ | NH2 | OH | H18 | 33.0° | 180.0° |
| NH1 | CZ | NE | CD | 178.7° | 0.0° |
| NH1 | CZ | NE | H12 | 1.3° | 180.0° |
| CZ | NE | CD | H12 | 180.0° | 180.0° |
| CZ | NE | CD | CG | 163.3° | 180.0° |
| CZ | NE | CD | H10 | 77.1° | 60.0° |
| CZ | NE | CD | H11 | 43.6° | 60.0° |
| NE | CZ | NH1 | H13 | 0.0° | 0.0° |
| NE | CD | CG | H10 | 119.7° | 120.1° |
| NE | CD | CG | H11 | 119.7° | 120.0° |
| NE | CD | CG | CB | 54.8° | 180.0° |
| NE | CD | CG | H8 | 65.9° | 59.9° |
| NE | CD | CG | H9 | 175.5° | 60.0° |
| NE | CD | H10 | H11 | 120.9° | 120.0° |
| CD | CG | CB | H8 | 120.7° | 120.1° |
| CD | CG | CB | H9 | 120.7° | 119.9° |
| CD | CG | CB | CA | 167.2° | 180.0° |
| CD | CG | CB | H6 | 72.5° | 60.0° |
| CD | CG | CB | H7 | 46.9° | 60.1° |
| CD | CG | H8 | H9 | 118.0° | 119.9° |
| CG | CD | H10 | H11 | 120.9° | 119.9° |
| CG | CD | NE | H12 | 16.7° | 0.0° |
| OA2 | C | CA | CB | 63.5° | 100.0° |
| OA2 | C | CA | OA1 | 179.8° | 180.0° |
| OA2 | C | CA | N | 175.4° | 20.0° |
| OA2 | C | OA1 | H1 | 0.0° | 0.0° |
| OA2 | C | CA | H2 | 56.3° | 140.0° |
| CG | CB | CA | H6 | 120.3° | 120.0° |
| CG | CB | CA | H7 | 120.3° | 120.0° |
| CG | CB | CA | C | 176.4° | 175.0° |
| CG | CB | CA | N | 54.7° | 65.0° |
| CG | CB | CA | H2 | 63.7° | 54.9° |
| CG | CB | H6 | H7 | 119.2° | 120.0° |
| CB | CG | H8 | H9 | 118.0° | 120.0° |
| CB | CG | CD | H10 | 174.5° | 59.9° |
| CB | CG | CD | H11 | 64.9° | 60.0° |
| CB | CA | C | N | 121.1° | 120.0° |
| CB | CA | C | H2 | 119.8° | 120.0° |
| CB | CA | C | OA1 | 116.3° | 80.0° |
| CB | CA | N | H2 | 117.8° | 119.9° |
| CB | CA | N | H3 | 180.0° | 60.0° |
| CB | CA | N | H4 | 60.0° | 63.9° |
| CA | CB | H6 | H7 | 119.2° | 119.9° |
| CA | CB | CG | H8 | 46.5° | 60.0° |
| CA | CB | CG | H9 | 72.1° | 60.0° |
| C | CA | N | H2 | 118.7° | 120.0° |
| CA | C | OA1 | H1 | 179.8° | 180.0° |
| C | CA | N | H3 | 56.5° | 60.0° |
| C | CA | N | H4 | 63.5° | 176.0° |
| C | CA | CB | H6 | 63.4° | 65.0° |
| C | CA | CB | H7 | 56.1° | 55.0° |
| OA1 | C | CA | N | 4.8° | 160.0° |
| OA1 | C | CA | H2 | 123.9° | 40.0° |
| CA | N | H3 | H4 | 120.0° | 123.9° |
| N | CA | CB | H6 | 175.0° | 55.0° |
| N | CA | CB | H7 | 65.6° | 175.0° |
| H2 | CA | N | H3 | 62.2° | 180.0° |
| H2 | CA | N | H4 | 177.8° | 56.1° |
| H2 | CA | CB | H6 | 56.6° | 174.9° |
| H2 | CA | CB | H7 | 176.0° | 65.1° |
| H6 | CB | CG | H8 | 166.8° | 179.9° |
| H6 | CB | CG | H9 | 48.1° | 59.9° |
| H7 | CB | CG | H8 | 73.7° | 60.0° |
| H7 | CB | CG | H9 | 167.6° | 180.0° |
| H8 | CG | CD | H10 | 53.8° | 180.0° |
| H8 | CG | CD | H11 | 174.4° | 60.1° |
| H9 | CG | CD | H10 | 64.8° | 60.1° |
| H9 | CG | CD | H11 | 55.8° | 180.0° |
| H10 | CD | NE | H12 | 103.0° | 120.0° |
| H11 | CD | NE | H12 | 136.4° | 120.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
