A1D64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CA | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | SG | sing | 1.81Å | 1.76Å | |
| SG | C3 | sing | 1.76Å | 1.70Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | O | 120.0° | 120.0° |
| C | CA | N | 108.8° | 109.5° |
| C | CA | CB | 110.8° | 109.5° |
| C | CA | HA | 108.4° | 109.4° |
| CA | C | OXT | 116.4° | 120.0° |
| O | C | OXT | 123.7° | 120.0° |
| N | CA | CB | 111.8° | 109.5° |
| N | CA | HA | 108.9° | 109.5° |
| CA | N | H2 | 109.5° | 111.1° |
| CA | N | H | 109.4° | 111.0° |
| CA | CB | SG | 108.4° | 109.5° |
| CB | CA | HA | 108.1° | 109.5° |
| CA | CB | HB2 | 109.8° | 109.5° |
| CA | CB | HB3 | 109.7° | 109.5° |
| CB | SG | C3 | 105.2° | 103.0° |
| SG | CB | HB2 | 109.8° | 109.5° |
| SG | CB | HB3 | 109.7° | 109.5° |
| SG | C3 | C4 | 119.3° | 120.0° |
| SG | C3 | C8 | 121.3° | 120.1° |
| C4 | C3 | C8 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C3 | C8 | C7 | 119.6° | 120.0° |
| C3 | C8 | H6 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H3 | 119.6° | 120.0° |
| C4 | C5 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | 121.0° | 120.0° |
| C8 | C7 | H5 | 119.5° | 120.0° |
| C7 | C8 | H6 | 120.2° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.0° |
| C5 | C6 | N1 | 119.1° | 120.0° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C7 | C6 | N1 | 121.5° | 120.0° |
| C6 | C7 | H5 | 119.5° | 120.0° |
| C6 | N1 | H1 | 109.5° | 120.0° |
| C6 | N1 | H7 | 109.5° | 120.0° |
| H1 | N1 | H7 | 109.5° | 120.0° |
| H2 | N | H | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | O | OXT | 179.9° | 180.0° |
| C | CA | N | CB | 122.7° | 120.0° |
| C | CA | N | HA | 118.0° | 120.0° |
| C | CA | CB | HA | 118.6° | 120.0° |
| C | CA | CB | SG | 83.9° | 180.0° |
| C | CA | N | H2 | 180.0° | 60.0° |
| C | CA | N | H | 60.0° | 176.0° |
| C | CA | CB | HB2 | 156.3° | 60.0° |
| C | CA | CB | HB3 | 35.9° | 60.0° |
| CA | C | OXT | HXT | 179.8° | 180.0° |
| O | C | CA | N | 138.8° | 20.0° |
| O | C | CA | CB | 97.9° | 100.0° |
| O | C | CA | HA | 20.5° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| N | CA | CB | HA | 119.8° | 120.1° |
| N | CA | CB | SG | 154.6° | 60.0° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N | CA | CB | HB2 | 34.7° | 60.0° |
| N | CA | CB | HB3 | 85.6° | 180.0° |
| N | CA | C | OXT | 41.1° | 160.1° |
| CA | CB | SG | HB2 | 119.8° | 120.0° |
| CA | CB | SG | HB3 | 119.8° | 120.0° |
| CA | CB | SG | C3 | 57.4° | 180.0° |
| CB | CA | N | H2 | 57.3° | 60.0° |
| CB | CA | N | H | 177.4° | 64.0° |
| CA | CB | HB2 | HB3 | 120.5° | 120.0° |
| CB | CA | C | OXT | 82.2° | 80.0° |
| CB | SG | C3 | C4 | 42.3° | 180.0° |
| CB | SG | C3 | C8 | 136.3° | 0.5° |
| SG | CB | CA | HA | 34.7° | 60.0° |
| SG | CB | HB2 | HB3 | 120.5° | 120.0° |
| SG | C3 | C4 | C8 | 178.6° | 179.5° |
| SG | C3 | C4 | C5 | 179.1° | 180.0° |
| SG | C3 | C8 | C7 | 179.1° | 180.0° |
| SG | C3 | C4 | H3 | 0.9° | 0.3° |
| SG | C3 | C8 | H6 | 0.9° | 0.2° |
| C3 | SG | CB | HB2 | 62.5° | 60.0° |
| C3 | SG | CB | HB3 | 177.2° | 60.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C3 | C8 | C7 | 0.5° | 0.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H4 | 179.7° | 179.8° |
| C4 | C3 | C8 | H6 | 179.5° | 179.7° |
| C8 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C8 | C7 | H6 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.3° | 0.3° |
| C8 | C3 | C4 | H3 | 179.5° | 179.8° |
| C3 | C8 | C7 | H5 | 179.7° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | N1 | 179.7° | 180.0° |
| C5 | C6 | C7 | N1 | 179.7° | 180.0° |
| C5 | C6 | N1 | H1 | 180.0° | 0.0° |
| C5 | C6 | N1 | H7 | 60.0° | 179.7° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C7 | C6 | N1 | H1 | 0.4° | 180.0° |
| C7 | C6 | N1 | H7 | 120.3° | 0.3° |
| C7 | C6 | C5 | H4 | 179.9° | 179.9° |
| C6 | C7 | C8 | H6 | 179.7° | 180.0° |
| C6 | N1 | H1 | H7 | 120.0° | 179.7° |
| N1 | C6 | C5 | H4 | 0.2° | 0.0° |
| N1 | C6 | C7 | H5 | 0.3° | 0.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.1° |
| H5 | C7 | C8 | H6 | 0.3° | 0.0° |
| HA | CA | N | H2 | 62.0° | 180.0° |
| HA | CA | N | H | 58.0° | 56.0° |
| HA | CA | CB | HB2 | 85.1° | 180.0° |
| HA | CA | CB | HB3 | 154.5° | 60.0° |
| HA | CA | C | OXT | 159.4° | 40.0° |
