JJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | C7 | sing | 1.43Å | 1.43Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | SG | sing | 1.81Å | 1.77Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| SG | C7 | sing | 1.81Å | 1.78Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | OXT | 120.0° | 120.0° |
| C | CA | N | 110.3° | 109.5° |
| CA | C | O | 120.1° | 120.0° |
| C | CA | CB | 109.7° | 109.5° |
| C | CA | HA | 108.8° | 109.5° |
| OXT | C | O | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.5° | 111.0° |
| N | CA | CB | 109.6° | 109.5° |
| N | CA | HA | 108.9° | 109.4° |
| HN | N | HNA | 109.4° | 110.9° |
| N1 | C2 | H2 | 119.3° | 119.6° |
| N1 | C2 | C3 | 121.3° | 120.8° |
| C2 | N1 | C6 | 120.9° | 121.7° |
| H2 | C2 | C3 | 119.4° | 119.6° |
| C2 | C3 | C4 | 118.4° | 119.1° |
| C2 | C3 | C7 | 120.7° | 120.4° |
| C3 | C4 | C5 | 119.5° | 118.4° |
| C3 | C4 | H4 | 120.2° | 120.8° |
| C4 | C3 | C7 | 121.0° | 120.4° |
| C5 | C4 | H4 | 120.3° | 120.8° |
| C4 | C5 | C6 | 119.4° | 119.1° |
| C4 | C5 | H5 | 120.3° | 120.4° |
| C6 | C5 | H5 | 120.3° | 120.4° |
| C5 | C6 | N1 | 120.6° | 120.8° |
| C5 | C6 | H6 | 119.7° | 119.5° |
| N1 | C6 | H6 | 119.7° | 119.7° |
| C3 | C7 | H7 | 107.8° | 109.5° |
| C3 | C7 | O7 | 110.2° | 109.5° |
| C3 | C7 | SG | 111.5° | 109.5° |
| H7 | C7 | O7 | 109.4° | 109.5° |
| H7 | C7 | SG | 108.0° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C7 | SG | 110.0° | 109.5° |
| CB | CA | HA | 109.5° | 109.4° |
| CA | CB | SG | 108.9° | 109.5° |
| CA | CB | HB | 109.7° | 109.5° |
| CA | CB | HBA | 109.7° | 109.5° |
| SG | CB | HB | 109.7° | 109.5° |
| SG | CB | HBA | 109.7° | 109.4° |
| CB | SG | C7 | 105.6° | 103.1° |
| HB | CB | HBA | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | OXT | O | 180.0° | 179.8° |
| C | CA | N | CB | 120.9° | 120.0° |
| C | CA | N | HA | 119.3° | 120.1° |
| C | CA | N | HN | 180.0° | 63.9° |
| C | CA | N | HNA | 60.0° | 60.0° |
| C | CA | CB | HA | 119.3° | 120.0° |
| C | CA | CB | SG | 166.6° | 180.0° |
| C | CA | CB | HB | 73.4° | 60.0° |
| C | CA | CB | HBA | 46.6° | 60.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| OXT | C | CA | N | 50.9° | 160.0° |
| OXT | C | CA | CB | 69.9° | 80.0° |
| OXT | C | CA | HA | 170.3° | 40.0° |
| CA | N | HN | HNA | 120.0° | 123.9° |
| N | CA | C | O | 129.1° | 20.2° |
| N | CA | CB | HA | 119.4° | 119.9° |
| N | CA | CB | SG | 72.2° | 60.0° |
| N | CA | CB | HB | 47.8° | 60.0° |
| N | CA | CB | HBA | 167.8° | 179.9° |
| HN | N | CA | CB | 59.2° | 176.1° |
| HN | N | CA | HA | 60.6° | 56.1° |
| HNA | N | CA | CB | 179.1° | 60.0° |
| HNA | N | CA | HA | 59.3° | 180.0° |
| O | C | CA | CB | 110.1° | 99.8° |
| O | C | CA | HA | 9.7° | 140.2° |
| O | C | OXT | HXT | 0.0° | 0.2° |
| N1 | C2 | H2 | C3 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | H6 | 179.6° | 180.0° |
| N1 | C2 | C3 | C7 | 179.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | N1 | C6 | 180.0° | 180.0° |
| H2 | C2 | C3 | C7 | 0.3° | 0.1° |
| C2 | C3 | C4 | C7 | 179.1° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 179.9° |
| C3 | C2 | N1 | C6 | 0.0° | 0.1° |
| C2 | C3 | C7 | H7 | 59.5° | 175.0° |
| C2 | C3 | C7 | O7 | 178.8° | 54.9° |
| C2 | C3 | C7 | SG | 58.8° | 65.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C7 | H7 | 119.6° | 4.9° |
| C4 | C3 | C7 | O7 | 0.3° | 125.0° |
| C4 | C3 | C7 | SG | 122.1° | 115.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | C7 | 179.9° | 179.9° |
| H4 | C4 | C5 | C6 | 179.5° | 179.9° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H4 | C4 | C3 | C7 | 0.1° | 0.0° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| H5 | C5 | C6 | N1 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C3 | C7 | H7 | O7 | 119.8° | 120.1° |
| C3 | C7 | H7 | SG | 120.6° | 120.0° |
| C3 | C7 | O7 | SG | 123.3° | 120.0° |
| C3 | C7 | O7 | HO7 | 180.0° | 59.9° |
| C3 | C7 | SG | CB | 167.6° | 175.0° |
| H7 | C7 | O7 | SG | 118.4° | 119.9° |
| H7 | C7 | O7 | HO7 | 61.7° | 180.0° |
| H7 | C7 | SG | CB | 74.2° | 55.0° |
| O7 | C7 | SG | CB | 45.1° | 65.0° |
| HO7 | O7 | C7 | SG | 56.7° | 60.1° |
| CA | CB | SG | HB | 120.0° | 120.0° |
| CA | CB | SG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 120.2° | 120.0° |
| CA | CB | SG | C7 | 117.7° | 180.0° |
| HA | CA | CB | SG | 47.2° | 60.0° |
| HA | CA | CB | HB | 167.2° | 180.0° |
| HA | CA | CB | HBA | 72.7° | 60.0° |
| SG | CB | HB | HBA | 120.2° | 119.9° |
| HB | CB | SG | C7 | 2.3° | 60.0° |
| HBA | CB | SG | C7 | 122.3° | 60.0° |
