JKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.41Å | |
| C1 | O2 | sing | 1.45Å | 1.44Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | CZ | sing | 1.35Å | 1.38Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| CZ | O1 | doub | 1.21Å | 1.24Å | |
| CZ | NE | sing | 1.35Å | 1.34Å | |
| NE | CD | sing | 1.46Å | 1.48Å | |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| CG | CD | sing | 1.53Å | 1.53Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| NE | H8 | sing | 0.97Å | 1.00Å | |
| CD | H9 | sing | 1.09Å | 1.10Å | |
| CD | H10 | sing | 1.09Å | 1.10Å | |
| CG | H11 | sing | 1.09Å | 1.10Å | |
| CG | H12 | sing | 1.09Å | 1.10Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CB | H14 | sing | 1.09Å | 1.10Å | |
| CA | H15 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| N | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 116.6° | 120.0° |
| O | C | OXT | 125.9° | 120.0° |
| CA | C | OXT | 117.1° | 120.0° |
| C | CA | CB | 109.5° | 109.5° |
| C | CA | N | 110.0° | 109.5° |
| C | CA | H15 | 106.7° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| C2 | C1 | O2 | 111.4° | 109.4° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | C7 | 119.5° | 120.0° |
| C2 | C1 | H6 | 109.0° | 109.4° |
| C2 | C1 | H7 | 109.0° | 109.5° |
| C1 | O2 | CZ | 118.2° | 116.9° |
| O2 | C1 | H6 | 109.0° | 109.5° |
| O2 | C1 | H7 | 109.0° | 109.5° |
| CB | CA | N | 116.2° | 109.5° |
| CA | CB | CG | 114.1° | 109.4° |
| CA | CB | H13 | 108.3° | 109.5° |
| CA | CB | H14 | 108.3° | 109.5° |
| CB | CA | H15 | 106.6° | 109.5° |
| N | CA | H15 | 107.4° | 109.5° |
| CA | N | H17 | 109.5° | 111.0° |
| CA | N | H18 | 109.5° | 111.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C3 | C2 | C7 | 121.1° | 120.0° |
| C2 | C3 | H5 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | H5 | 120.4° | 120.0° |
| C2 | C7 | C6 | 119.2° | 120.0° |
| C2 | C7 | H1 | 120.4° | 120.0° |
| O2 | CZ | O1 | 122.0° | 120.0° |
| O2 | CZ | NE | 118.1° | 120.0° |
| CB | CG | CD | 110.6° | 109.5° |
| CB | CG | H11 | 109.2° | 109.5° |
| CB | CG | H12 | 109.2° | 109.5° |
| CG | CB | H13 | 108.3° | 109.4° |
| CG | CB | H14 | 108.3° | 109.5° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C6 | C7 | H1 | 120.4° | 120.0° |
| C7 | C6 | H2 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| O1 | CZ | NE | 119.9° | 120.0° |
| CZ | NE | CD | 123.9° | 120.0° |
| CZ | NE | H8 | 118.0° | 120.0° |
| NE | CD | CG | 111.6° | 109.5° |
| CD | NE | H8 | 118.1° | 120.0° |
| NE | CD | H9 | 108.9° | 109.5° |
| NE | CD | H10 | 108.9° | 109.5° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| CG | CD | H9 | 108.9° | 109.5° |
| CG | CD | H10 | 108.9° | 109.4° |
| CD | CG | H11 | 109.2° | 109.4° |
| CD | CG | H12 | 109.2° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | CD | H10 | 109.5° | 109.5° |
| H11 | CG | H12 | 109.5° | 109.5° |
| H13 | CB | H14 | 109.4° | 109.5° |
| H17 | N | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 172.9° | 180.0° |
| O | C | CA | CB | 83.5° | 100.0° |
| O | C | CA | N | 147.6° | 20.0° |
| O | C | CA | H15 | 31.5° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | CB | N | 125.4° | 120.0° |
| C | CA | CB | H15 | 115.0° | 120.0° |
| C | CA | N | H15 | 115.7° | 120.0° |
| C | CA | CB | CG | 68.1° | 175.0° |
| C | CA | CB | H13 | 52.6° | 55.0° |
| C | CA | CB | H14 | 171.2° | 65.0° |
| CA | C | OXT | HXT | 172.1° | 179.9° |
| C | CA | N | H17 | 180.0° | 63.9° |
| C | CA | N | H18 | 60.0° | 60.0° |
| OXT | C | CA | CB | 89.3° | 80.0° |
| OXT | C | CA | N | 39.5° | 160.0° |
| OXT | C | CA | H15 | 155.6° | 40.0° |
| C2 | C1 | O2 | H6 | 120.3° | 119.9° |
| C2 | C1 | O2 | H7 | 120.3° | 120.0° |
| C1 | C2 | C3 | C7 | 178.8° | 179.4° |
| C1 | C2 | C3 | C4 | 178.7° | 180.0° |
| C2 | C1 | O2 | CZ | 93.7° | 180.0° |
| C1 | C2 | C7 | C6 | 178.3° | 180.0° |
| C1 | C2 | C7 | H1 | 1.7° | 0.3° |
| C1 | C2 | C3 | H5 | 1.3° | 0.6° |
| C2 | C1 | H6 | H7 | 119.1° | 120.0° |
| O2 | C1 | C2 | C3 | 79.7° | 90.1° |
| O2 | C1 | C2 | C7 | 101.4° | 90.5° |
| C1 | O2 | CZ | O1 | 11.3° | 0.0° |
| C1 | O2 | CZ | NE | 169.5° | 180.0° |
| O2 | C1 | H6 | H7 | 119.1° | 120.1° |
| CB | CA | N | H15 | 119.2° | 120.0° |
| CA | CB | CG | H13 | 120.7° | 120.0° |
| CA | CB | CG | H14 | 120.7° | 120.0° |
| CA | CB | CG | CD | 172.7° | 180.0° |
| CA | CB | CG | H11 | 52.5° | 60.0° |
| CA | CB | CG | H12 | 67.2° | 60.0° |
| CA | CB | H13 | H14 | 117.9° | 120.1° |
| CB | CA | N | H17 | 54.9° | 176.0° |
| CB | CA | N | H18 | 174.9° | 60.0° |
| N | CA | CB | CG | 57.2° | 65.0° |
| N | CA | CB | H13 | 177.9° | 175.1° |
| N | CA | CB | H14 | 63.5° | 55.0° |
| CA | N | H17 | H18 | 120.0° | 123.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C3 | C2 | C7 | C6 | 0.5° | 0.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.4° |
| C3 | C2 | C7 | H1 | 179.4° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | C2 | C1 | H6 | 159.9° | 150.0° |
| C3 | C2 | C1 | H7 | 40.5° | 30.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.6° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C2 | C7 | C6 | H1 | 180.0° | 179.7° |
| C2 | C7 | C6 | C5 | 0.9° | 0.3° |
| C2 | C7 | C6 | H2 | 179.1° | 179.7° |
| C7 | C2 | C3 | H5 | 179.8° | 180.0° |
| C7 | C2 | C1 | H6 | 18.9° | 29.4° |
| C7 | C2 | C1 | H7 | 138.3° | 149.4° |
| O2 | CZ | O1 | NE | 179.1° | 180.0° |
| O2 | CZ | NE | CD | 178.7° | 180.0° |
| CZ | O2 | C1 | H6 | 26.6° | 60.0° |
| CZ | O2 | C1 | H7 | 146.0° | 60.0° |
| O2 | CZ | NE | H8 | 1.4° | 0.0° |
| CB | CG | CD | NE | 65.5° | 180.0° |
| CB | CG | CD | H11 | 120.2° | 120.0° |
| CB | CG | CD | H12 | 120.2° | 120.0° |
| CB | CG | CD | H9 | 174.2° | 60.0° |
| CB | CG | CD | H10 | 54.8° | 60.0° |
| CB | CG | H11 | H12 | 119.5° | 120.1° |
| CG | CB | H13 | H14 | 117.9° | 120.0° |
| CG | CB | CA | H15 | 176.8° | 55.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 179.1° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.7° |
| O1 | CZ | NE | CD | 0.5° | 0.0° |
| O1 | CZ | NE | H8 | 179.5° | 179.9° |
| CZ | NE | CD | H8 | 180.0° | 179.9° |
| CZ | NE | CD | CG | 114.1° | 180.0° |
| CZ | NE | CD | H9 | 125.5° | 60.0° |
| CZ | NE | CD | H10 | 6.2° | 60.0° |
| NE | CD | CG | H9 | 120.3° | 120.0° |
| NE | CD | CG | H10 | 120.3° | 120.0° |
| NE | CD | H9 | H10 | 119.0° | 120.0° |
| NE | CD | CG | H11 | 174.3° | 60.0° |
| NE | CD | CG | H12 | 54.7° | 60.0° |
| C5 | C6 | C7 | H1 | 179.1° | 180.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| CG | CD | NE | H8 | 65.8° | 0.1° |
| CG | CD | H9 | H10 | 119.0° | 119.9° |
| CD | CG | H11 | H12 | 119.4° | 120.0° |
| CD | CG | CB | H13 | 66.6° | 60.0° |
| CD | CG | CB | H14 | 52.0° | 60.0° |
| H1 | C7 | C6 | H2 | 1.0° | 0.0° |
| H2 | C6 | C5 | H3 | 1.0° | 0.1° |
| H3 | C5 | C4 | H4 | 0.5° | 0.1° |
| H4 | C4 | C3 | H5 | 0.2° | 0.4° |
| H8 | NE | CD | H9 | 54.5° | 120.1° |
| H8 | NE | CD | H10 | 173.8° | 119.9° |
| H9 | CD | CG | H11 | 54.0° | 180.0° |
| H9 | CD | CG | H12 | 65.7° | 60.1° |
| H10 | CD | CG | H11 | 65.4° | 60.0° |
| H10 | CD | CG | H12 | 175.0° | 180.0° |
| H11 | CG | CB | H13 | 173.2° | 180.0° |
| H11 | CG | CB | H14 | 68.2° | 60.0° |
| H12 | CG | CB | H13 | 53.5° | 60.0° |
| H12 | CG | CB | H14 | 172.1° | 180.0° |
| H13 | CB | CA | H15 | 62.5° | 65.0° |
| H14 | CB | CA | H15 | 56.1° | 175.0° |
| H15 | CA | N | H17 | 64.3° | 56.1° |
| H15 | CA | N | H18 | 55.7° | 180.0° |
