JJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.50Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | SG | sing | 1.76Å | 1.67Å | |
| O7 | C7 | doub | 1.22Å | 1.22Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| SG | CB | sing | 1.81Å | 1.76Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 120.7° | 120.0° |
| O | C | CA | 118.7° | 120.0° |
| OXT | C | CA | 120.6° | 119.9° |
| C | OXT | HXT | 109.5° | 116.9° |
| HN | N | HNA | 109.4° | 111.0° |
| HN | N | CA | 109.5° | 111.0° |
| HNA | N | CA | 109.5° | 111.0° |
| C6 | N1 | C2 | 120.4° | 121.9° |
| N1 | C6 | C5 | 121.5° | 121.1° |
| N1 | C6 | H6 | 119.2° | 119.5° |
| N1 | C2 | C3 | 120.7° | 120.6° |
| N1 | C2 | H2 | 119.7° | 119.7° |
| C3 | C2 | H2 | 119.6° | 119.7° |
| C2 | C3 | C4 | 119.7° | 118.9° |
| C2 | C3 | C7 | 120.1° | 120.6° |
| C4 | C3 | C7 | 120.1° | 120.5° |
| C3 | C4 | H4 | 120.7° | 120.9° |
| C3 | C4 | C5 | 118.6° | 118.3° |
| C3 | C7 | SG | 118.6° | 120.0° |
| C3 | C7 | O7 | 120.5° | 120.0° |
| H4 | C4 | C5 | 120.7° | 120.9° |
| C4 | C5 | H5 | 120.4° | 120.3° |
| C4 | C5 | C6 | 119.1° | 119.3° |
| H5 | C5 | C6 | 120.4° | 120.4° |
| C5 | C6 | H6 | 119.2° | 119.4° |
| SG | C7 | O7 | 120.8° | 120.0° |
| C7 | SG | CB | 108.6° | 100.0° |
| C | CA | N | 110.3° | 109.4° |
| C | CA | HA | 109.8° | 109.5° |
| C | CA | CB | 109.1° | 109.5° |
| N | CA | HA | 107.6° | 109.5° |
| N | CA | CB | 111.2° | 109.5° |
| HA | CA | CB | 108.9° | 109.5° |
| CA | CB | HB | 109.5° | 109.5° |
| CA | CB | HBA | 109.5° | 109.5° |
| CA | CB | SG | 109.4° | 109.4° |
| HB | CB | HBA | 109.4° | 109.5° |
| HB | CB | SG | 109.5° | 109.5° |
| HBA | CB | SG | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 180.0° | 179.7° |
| O | C | CA | N | 137.4° | 20.0° |
| O | C | CA | HA | 19.0° | 140.0° |
| O | C | CA | CB | 100.2° | 100.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| OXT | C | CA | N | 42.6° | 160.3° |
| OXT | C | CA | HA | 161.0° | 40.3° |
| OXT | C | CA | CB | 79.8° | 79.7° |
| HN | N | HNA | CA | 120.1° | 123.9° |
| HN | N | CA | C | 180.0° | 60.0° |
| HN | N | CA | HA | 60.3° | 180.0° |
| HN | N | CA | CB | 58.8° | 60.0° |
| HNA | N | CA | C | 60.0° | 176.1° |
| HNA | N | CA | HA | 59.7° | 56.1° |
| HNA | N | CA | CB | 178.8° | 64.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.1° |
| C6 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | H5 | 179.8° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.1° | 0.1° |
| N1 | C2 | C3 | C7 | 179.1° | 179.9° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C3 | C4 | C7 | 179.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C7 | SG | 37.7° | 0.0° |
| C2 | C3 | C7 | O7 | 143.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C7 | 1.0° | 0.1° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C7 | SG | 141.2° | 180.0° |
| C4 | C3 | C7 | O7 | 37.4° | 0.0° |
| C7 | C3 | C4 | H4 | 0.9° | 0.0° |
| C7 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | C7 | SG | O7 | 178.7° | 180.0° |
| C3 | C7 | SG | CB | 175.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C7 | SG | CB | CA | 97.9° | 180.0° |
| C7 | SG | CB | HB | 22.1° | 60.0° |
| C7 | SG | CB | HBA | 142.0° | 60.0° |
| O7 | C7 | SG | CB | 3.1° | 0.0° |
| C | CA | N | HA | 119.7° | 119.9° |
| C | CA | N | CB | 121.2° | 120.0° |
| C | CA | HA | CB | 119.3° | 120.0° |
| C | CA | CB | HB | 70.4° | 60.0° |
| C | CA | CB | HBA | 49.6° | 60.1° |
| C | CA | CB | SG | 169.6° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 179.8° |
| N | CA | HA | CB | 120.6° | 120.1° |
| N | CA | CB | HB | 51.5° | 60.0° |
| N | CA | CB | HBA | 171.5° | 180.0° |
| N | CA | CB | SG | 68.5° | 60.0° |
| HA | CA | CB | HB | 169.9° | 180.0° |
| HA | CA | CB | HBA | 70.1° | 59.9° |
| HA | CA | CB | SG | 49.9° | 60.0° |
| CA | CB | HB | HBA | 120.0° | 120.0° |
| CA | CB | HB | SG | 119.9° | 120.0° |
| CA | CB | HBA | SG | 120.0° | 120.0° |
| HB | CB | HBA | SG | 120.0° | 120.0° |
