3AZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.24Å | |
| C | C3 | sing | 1.48Å | 1.48Å | |
| C | OXT | sing | 1.35Å | 1.43Å | |
| N | CN | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | CN | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 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 | H6 | sing | 1.08Å | 1.08Å | |
| CN | HA | sing | 1.09Å | 1.10Å | |
| CN | HAA | 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 | C3 | 113.0° | 120.0° |
| O | C | OXT | 123.5° | 120.0° |
| C3 | C | OXT | 123.5° | 120.0° |
| C | C3 | C2 | 120.8° | 120.2° |
| C | C3 | C4 | 117.5° | 120.2° |
| C | OXT | HXT | 109.5° | 117.0° |
| CN | N | H | 109.5° | 111.0° |
| CN | N | H2 | 109.5° | 111.0° |
| N | CN | C1 | 113.5° | 109.4° |
| N | CN | HA | 108.1° | 109.5° |
| N | CN | HAA | 108.2° | 109.4° |
| H | N | H2 | 109.4° | 111.0° |
| C2 | C1 | C6 | 121.2° | 120.1° |
| C2 | C1 | CN | 119.3° | 119.9° |
| C1 | C2 | C3 | 117.6° | 119.9° |
| C1 | C2 | H3 | 121.2° | 120.1° |
| C6 | C1 | CN | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.3° |
| C1 | C6 | H6 | 119.6° | 119.8° |
| C1 | CN | HA | 108.1° | 109.5° |
| C1 | CN | HAA | 108.2° | 109.4° |
| C3 | C2 | H3 | 121.2° | 120.0° |
| C2 | C3 | C4 | 121.7° | 119.7° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 118.1° | 120.1° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C6 | C5 | H5 | 120.9° | 119.9° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| HA | CN | HAA | 110.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C3 | OXT | 180.0° | 179.7° |
| O | C | C3 | C2 | 149.9° | 0.0° |
| O | C | C3 | C4 | 29.2° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | C3 | C2 | C1 | 179.9° | 179.9° |
| C | C3 | C2 | C4 | 179.1° | 180.0° |
| C | C3 | C2 | H3 | 0.1° | 0.0° |
| C | C3 | C4 | C5 | 179.5° | 180.0° |
| C | C3 | C4 | H4 | 0.5° | 0.0° |
| C3 | C | OXT | HXT | 180.0° | 179.8° |
| OXT | C | C3 | C2 | 30.1° | 179.7° |
| OXT | C | C3 | C4 | 150.8° | 0.3° |
| CN | N | H | H2 | 120.0° | 124.0° |
| N | CN | C1 | C2 | 87.8° | 90.1° |
| N | CN | C1 | C6 | 92.8° | 90.3° |
| N | CN | C1 | HA | 120.0° | 120.0° |
| N | CN | C1 | HAA | 120.0° | 119.9° |
| N | CN | HA | HAA | 118.3° | 120.0° |
| H | N | CN | C1 | 180.0° | 56.0° |
| H | N | CN | HA | 60.0° | 176.1° |
| H | N | CN | HAA | 60.0° | 63.9° |
| H2 | N | CN | C1 | 60.0° | 180.0° |
| H2 | N | CN | HA | 60.0° | 60.0° |
| H2 | N | CN | HAA | 180.0° | 60.1° |
| C2 | C1 | C6 | CN | 179.4° | 179.6° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C2 | C1 | CN | HA | 32.2° | 30.0° |
| C2 | C1 | CN | HAA | 152.2° | 150.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | H3 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C6 | C1 | CN | HA | 147.3° | 149.7° |
| C6 | C1 | CN | HAA | 27.2° | 29.6° |
| CN | C1 | C2 | C3 | 179.7° | 179.7° |
| CN | C1 | C2 | H3 | 0.4° | 0.4° |
| CN | C1 | C6 | C5 | 179.6° | 179.7° |
| CN | C1 | C6 | H6 | 0.4° | 0.3° |
| C1 | CN | HA | HAA | 118.4° | 120.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| H3 | C2 | C3 | C4 | 179.2° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 178.7° | 180.0° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.1° |
