3AW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| NAA | CAI | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | NAH | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.33Å | |
| NAH | CAI | doub | 1.33Å | 1.35Å | Aromatic |
| NAI | CAI | sing | 1.38Å | 1.33Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| NAI | HAI1 | sing | 0.97Å | 1.00Å | |
| NAI | HAI2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | NAA | CAI | 120.3° | 120.1° |
| NAA | C6 | C5 | 119.1° | 119.9° |
| NAA | C6 | N1 | 120.2° | 120.2° |
| NAA | CAI | NAH | 119.7° | 119.9° |
| NAA | CAI | NAI | 118.6° | 120.1° |
| C5 | C6 | N1 | 120.7° | 119.9° |
| C6 | C5 | H51C | 109.5° | 109.4° |
| C6 | C5 | H52C | 109.5° | 109.5° |
| C6 | C5 | H53C | 109.4° | 109.5° |
| C6 | N1 | C2 | 120.0° | 120.1° |
| N1 | C2 | NAH | 119.8° | 119.9° |
| N1 | C2 | N3 | 119.1° | 120.1° |
| NAH | C2 | N3 | 121.0° | 120.0° |
| C2 | NAH | CAI | 119.9° | 119.8° |
| C2 | N3 | H31N | 109.5° | 120.0° |
| C2 | N3 | H32N | 109.4° | 120.0° |
| NAH | CAI | NAI | 121.7° | 120.0° |
| CAI | NAI | HAI1 | 109.5° | 120.0° |
| CAI | NAI | HAI2 | 109.5° | 120.1° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H51C | C5 | H53C | 109.5° | 109.5° |
| H52C | C5 | H53C | 109.5° | 109.5° |
| H31N | N3 | H32N | 109.5° | 120.0° |
| HAI1 | NAI | HAI2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | C6 | C5 | N1 | 179.6° | 180.0° |
| NAA | C6 | N1 | C2 | 0.3° | 0.0° |
| C6 | NAA | CAI | NAH | 0.9° | 0.0° |
| C6 | NAA | CAI | NAI | 180.0° | 180.0° |
| NAA | C6 | C5 | H51C | 10.2° | 90.0° |
| NAA | C6 | C5 | H52C | 130.2° | 30.0° |
| NAA | C6 | C5 | H53C | 109.8° | 150.0° |
| CAI | NAA | C6 | C5 | 179.7° | 180.0° |
| CAI | NAA | C6 | N1 | 0.7° | 0.0° |
| NAA | CAI | NAH | C2 | 0.7° | 0.0° |
| NAA | CAI | NAH | NAI | 179.0° | 180.0° |
| NAA | CAI | NAI | HAI1 | 158.1° | 0.1° |
| NAA | CAI | NAI | HAI2 | 81.9° | 180.0° |
| C5 | C6 | N1 | C2 | 180.0° | 180.0° |
| C6 | C5 | H51C | H52C | 120.0° | 120.0° |
| C6 | C5 | H51C | H53C | 120.0° | 120.0° |
| C6 | C5 | H52C | H53C | 120.0° | 120.0° |
| C6 | N1 | C2 | NAH | 0.2° | 0.0° |
| C6 | N1 | C2 | N3 | 179.8° | 180.0° |
| N1 | C6 | C5 | H51C | 170.2° | 90.0° |
| N1 | C6 | C5 | H52C | 50.2° | 150.0° |
| N1 | C6 | C5 | H53C | 69.8° | 30.0° |
| N1 | C2 | NAH | N3 | 180.0° | 180.0° |
| N1 | C2 | NAH | CAI | 0.4° | 0.0° |
| N1 | C2 | N3 | H31N | 12.3° | 0.1° |
| N1 | C2 | N3 | H32N | 132.3° | 180.0° |
| C2 | NAH | CAI | NAI | 179.8° | 180.0° |
| NAH | C2 | N3 | H31N | 167.7° | 179.9° |
| NAH | C2 | N3 | H32N | 47.7° | 0.0° |
| N3 | C2 | NAH | CAI | 179.6° | 180.0° |
| C2 | N3 | H31N | H32N | 120.0° | 179.9° |
| NAH | CAI | NAI | HAI1 | 21.0° | 179.9° |
| NAH | CAI | NAI | HAI2 | 99.0° | 0.0° |
| CAI | NAI | HAI1 | HAI2 | 120.0° | 179.9° |
| H51C | C5 | H52C | H53C | 120.0° | 120.0° |
