JJL
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 | CA | sing | 1.47Å | 1.46Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | SG | sing | 1.81Å | 1.77Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | C7 | sing | 1.43Å | 1.43Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| SG | CB | sing | 1.81Å | 1.77Å | |
| O15 | C5 | sing | 1.36Å | 1.38Å | |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| 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 | 118.6° | 120.0° |
| OXT | C | CA | 120.7° | 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 | C | 109.7° | 109.5° |
| N | CA | CB | 110.7° | 109.5° |
| N | CA | HA | 108.8° | 109.5° |
| HN | N | HNA | 109.4° | 111.0° |
| N1 | C2 | H2 | 119.7° | 119.6° |
| N1 | C2 | C3 | 120.7° | 120.8° |
| C2 | N1 | C6 | 121.5° | 121.8° |
| H2 | C2 | C3 | 119.7° | 119.6° |
| C2 | C3 | C7 | 120.1° | 120.4° |
| C2 | C3 | C4 | 118.7° | 119.2° |
| C7 | C3 | C4 | 121.2° | 120.4° |
| C3 | C7 | SG | 111.4° | 109.4° |
| C3 | C7 | H7 | 107.2° | 109.5° |
| C3 | C7 | O7 | 110.6° | 109.5° |
| C3 | C4 | H4 | 120.3° | 120.8° |
| C3 | C4 | C5 | 119.4° | 118.4° |
| H4 | C4 | C5 | 120.3° | 120.8° |
| C4 | C5 | C6 | 119.1° | 119.1° |
| C4 | C5 | O15 | 121.6° | 120.5° |
| C5 | C6 | N1 | 120.6° | 120.7° |
| C5 | C6 | H6 | 119.7° | 119.7° |
| C6 | C5 | O15 | 119.3° | 120.5° |
| N1 | C6 | H6 | 119.7° | 119.7° |
| SG | C7 | H7 | 108.9° | 109.5° |
| SG | C7 | O7 | 109.0° | 109.4° |
| C7 | SG | CB | 107.7° | 103.0° |
| H7 | C7 | O7 | 109.7° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C | CA | CB | 110.3° | 109.4° |
| C | CA | HA | 109.2° | 109.5° |
| CB | CA | HA | 108.1° | 109.5° |
| CA | CB | HB | 109.2° | 109.5° |
| CA | CB | HBA | 109.2° | 109.5° |
| CA | CB | SG | 110.4° | 109.4° |
| HB | CB | HBA | 109.8° | 109.5° |
| HB | CB | SG | 109.2° | 109.5° |
| HBA | CB | SG | 109.2° | 109.4° |
| C5 | O15 | C16 | 121.4° | 117.0° |
| O15 | C16 | H16 | 109.5° | 109.5° |
| O15 | C16 | H16A | 109.5° | 109.5° |
| O15 | C16 | H16B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
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 | 132.7° | 19.9° |
| O | C | CA | CB | 105.1° | 100.0° |
| O | C | CA | HA | 13.6° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | N | 47.3° | 160.3° |
| OXT | C | CA | CB | 74.9° | 79.7° |
| OXT | C | CA | HA | 166.4° | 40.3° |
| CA | N | HN | HNA | 120.0° | 124.0° |
| N | CA | C | CB | 122.2° | 120.0° |
| N | CA | C | HA | 119.1° | 120.1° |
| N | CA | CB | HA | 119.1° | 120.1° |
| N | CA | CB | HB | 52.6° | 60.0° |
| N | CA | CB | HBA | 172.6° | 180.0° |
| N | CA | CB | SG | 67.4° | 60.0° |
| HN | N | CA | C | 180.0° | 59.9° |
| HN | N | CA | CB | 58.1° | 60.0° |
| HN | N | CA | HA | 60.6° | 180.0° |
| HNA | N | CA | C | 60.0° | 176.0° |
| HNA | N | CA | CB | 178.1° | 64.0° |
| HNA | N | CA | HA | 59.4° | 56.0° |
| N1 | C2 | H2 | C3 | 180.0° | 180.0° |
| N1 | C2 | C3 | C7 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| H2 | C2 | C3 | C7 | 0.3° | 0.1° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | N1 | C6 | 179.9° | 180.0° |
| C2 | C3 | C7 | C4 | 179.3° | 179.9° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | N1 | C6 | 0.2° | 0.1° |
| C2 | C3 | C7 | SG | 56.5° | 65.0° |
| C2 | C3 | C7 | H7 | 62.4° | 175.0° |
| C2 | C3 | C7 | O7 | 178.0° | 54.9° |
| C7 | C3 | C4 | H4 | 0.2° | 0.0° |
| C7 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | C7 | SG | H7 | 118.0° | 120.0° |
| C3 | C7 | SG | O7 | 122.4° | 120.0° |
| C3 | C7 | H7 | O7 | 120.2° | 120.0° |
| C3 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C3 | C7 | SG | CB | 167.1° | 175.0° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C7 | SG | 124.1° | 115.1° |
| C4 | C3 | C7 | H7 | 116.9° | 4.9° |
| C4 | C3 | C7 | O7 | 2.7° | 125.0° |
| C3 | C4 | C5 | O15 | 179.4° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | O15 | 0.6° | 0.0° |
| C4 | C5 | C6 | O15 | 179.7° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | O15 | C16 | 53.3° | 180.0° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C6 | C5 | O15 | C16 | 127.0° | 0.0° |
| N1 | C6 | C5 | O15 | 179.6° | 180.0° |
| H6 | C6 | C5 | O15 | 0.4° | 0.0° |
| SG | C7 | H7 | O7 | 119.2° | 120.0° |
| SG | C7 | O7 | HO7 | 57.2° | 60.0° |
| C7 | SG | CB | CA | 112.6° | 180.0° |
| C7 | SG | CB | HB | 7.4° | 60.0° |
| C7 | SG | CB | HBA | 127.4° | 60.0° |
| H7 | C7 | O7 | HO7 | 61.9° | 180.0° |
| H7 | C7 | SG | CB | 74.9° | 55.0° |
| O7 | C7 | SG | CB | 44.8° | 65.0° |
| C | CA | CB | HA | 119.3° | 120.0° |
| C | CA | CB | HB | 69.0° | 60.0° |
| C | CA | CB | HBA | 51.0° | 60.1° |
| C | CA | CB | SG | 171.0° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 179.8° |
| CA | CB | HB | HBA | 119.6° | 120.0° |
| CA | CB | HB | SG | 120.8° | 120.0° |
| CA | CB | HBA | SG | 120.8° | 119.9° |
| HA | CA | CB | HB | 171.7° | 180.0° |
| HA | CA | CB | HBA | 68.3° | 59.9° |
| HA | CA | CB | SG | 51.7° | 60.0° |
| HB | CB | HBA | SG | 119.6° | 120.0° |
| C5 | O15 | C16 | H16 | 180.0° | 60.0° |
| C5 | O15 | C16 | H16A | 60.0° | 60.1° |
| C5 | O15 | C16 | H16B | 60.0° | 180.0° |
| O15 | C16 | H16 | H16A | 120.0° | 120.1° |
| O15 | C16 | H16 | H16B | 120.0° | 120.0° |
| O15 | C16 | H16A | H16B | 120.0° | 119.9° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
