A1JJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.39Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.32Å | |
| C | OXT | sing | 1.34Å | 1.21Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| CA | HA3 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.2° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | H8 | 120.1° | 119.9° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C6 | C1 | C2 | 120.4° | 120.1° |
| C6 | C1 | H6 | 119.8° | 120.0° |
| C1 | C6 | H8 | 120.1° | 119.9° |
| C4 | C3 | C2 | 119.4° | 119.9° |
| C4 | C3 | N | 120.4° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C2 | H5 | 120.0° | 120.0° |
| C2 | C1 | H6 | 119.8° | 119.9° |
| C2 | C3 | N | 120.2° | 120.1° |
| C3 | C2 | H5 | 120.0° | 120.1° |
| C3 | N | CA | 122.1° | 120.0° |
| C3 | N | H | 106.2° | 120.0° |
| N | CA | C | 113.2° | 109.4° |
| N | CA | HA2 | 108.5° | 109.4° |
| N | CA | HA3 | 108.5° | 109.4° |
| CA | N | H | 106.2° | 120.0° |
| CA | C | O | 114.7° | 120.1° |
| CA | C | OXT | 121.6° | 120.0° |
| C | CA | HA2 | 108.5° | 109.5° |
| C | CA | HA3 | 108.6° | 109.5° |
| O | C | OXT | 123.6° | 119.9° |
| C | OXT | HXT | 109.5° | 117.1° |
| HA2 | CA | HA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C5 | C6 | C1 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C1 | H6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | N | 179.1° | 180.0° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C6 | C1 | C2 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | H3 | 180.0° | 179.7° |
| C6 | C1 | C2 | H5 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | N | 179.6° | 180.0° |
| C4 | C3 | N | CA | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 179.7° |
| C4 | C3 | C2 | H5 | 179.8° | 179.9° |
| C4 | C3 | N | H | 58.7° | 0.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 179.3° | 180.0° |
| C2 | C1 | C6 | H8 | 179.8° | 180.0° |
| C2 | C3 | N | CA | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C1 | H6 | 179.9° | 180.0° |
| C2 | C3 | N | H | 121.7° | 180.0° |
| C3 | N | CA | H | 121.7° | 180.0° |
| C3 | N | CA | C | 164.7° | 180.0° |
| C3 | N | CA | HA2 | 74.8° | 60.0° |
| C3 | N | CA | HA3 | 44.1° | 60.0° |
| N | C3 | C4 | H4 | 0.8° | 0.0° |
| N | C3 | C2 | H5 | 0.7° | 0.1° |
| N | CA | C | HA2 | 120.5° | 120.0° |
| N | CA | C | HA3 | 120.5° | 120.0° |
| N | CA | C | O | 32.1° | 0.0° |
| N | CA | C | OXT | 151.1° | 180.0° |
| N | CA | HA2 | HA3 | 118.3° | 120.0° |
| CA | C | O | OXT | 176.8° | 180.0° |
| C | CA | HA2 | HA3 | 118.3° | 120.1° |
| C | CA | N | H | 42.9° | 0.0° |
| CA | C | OXT | HXT | 176.6° | 180.0° |
| O | C | CA | HA2 | 88.5° | 120.0° |
| O | C | CA | HA3 | 152.6° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA2 | 88.4° | 60.0° |
| OXT | C | CA | HA3 | 30.5° | 60.0° |
| HA2 | CA | N | H | 163.4° | 120.0° |
| HA3 | CA | N | H | 77.7° | 120.0° |
| H3 | C5 | C4 | H4 | 0.3° | 0.3° |
| H3 | C5 | C6 | H8 | 0.0° | 0.3° |
| H5 | C2 | C1 | H6 | 0.1° | 0.1° |
| H6 | C1 | C6 | H8 | 0.2° | 0.0° |
