2QB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | C2 | sing | 1.51Å | 1.39Å | |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| NAF | NAG | doub | 1.12Å | 1.12Å | |
| NAF | CAE | sing | 1.47Å | 1.47Å | |
| NAG | NAH | doub | 1.12Å | 1.12Å | |
| C4 | NAA | sing | 1.39Å | 1.33Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | CAE | sing | 1.51Å | 1.39Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | C2 | N3 | 119.4° | 119.0° |
| CAL | C2 | N1 | 119.6° | 119.1° |
| C2 | CAL | H5 | 109.5° | 109.5° |
| C2 | CAL | H6 | 109.5° | 109.5° |
| C2 | CAL | H7 | 109.5° | 109.4° |
| C2 | N3 | C4 | 121.0° | 120.7° |
| N3 | C2 | N1 | 120.7° | 121.8° |
| N3 | C4 | NAA | 121.0° | 120.5° |
| N3 | C4 | C5 | 121.0° | 119.0° |
| C2 | N1 | C6 | 120.5° | 121.0° |
| NAG | NAF | CAE | 115.7° | 120.0° |
| NAF | NAG | NAH | 179.8° | 180.0° |
| NAF | CAE | C5 | 109.6° | 109.5° |
| NAF | CAE | H2 | 109.4° | 109.4° |
| NAF | CAE | H3 | 109.4° | 109.5° |
| NAA | C4 | C5 | 116.5° | 120.5° |
| C4 | NAA | H8 | 109.5° | 120.0° |
| C4 | NAA | H9 | 109.5° | 120.0° |
| C4 | C5 | C6 | 118.3° | 118.3° |
| C4 | C5 | CAE | 120.6° | 120.9° |
| N1 | C6 | C5 | 118.5° | 119.2° |
| N1 | C6 | H4 | 120.7° | 120.4° |
| C6 | C5 | CAE | 119.9° | 120.8° |
| C5 | C6 | H4 | 120.8° | 120.4° |
| C5 | CAE | H2 | 109.5° | 109.5° |
| C5 | CAE | H3 | 109.4° | 109.5° |
| H2 | CAE | H3 | 109.5° | 109.5° |
| H5 | CAL | H6 | 109.5° | 109.5° |
| H5 | CAL | H7 | 109.5° | 109.4° |
| H6 | CAL | H7 | 109.5° | 109.5° |
| H8 | NAA | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | C2 | N3 | N1 | 174.7° | 179.9° |
| CAL | C2 | N3 | C4 | 175.0° | 179.7° |
| CAL | C2 | N1 | C6 | 174.6° | 180.0° |
| C2 | CAL | H5 | H6 | 120.0° | 120.0° |
| C2 | CAL | H5 | H7 | 120.0° | 119.9° |
| C2 | CAL | H6 | H7 | 120.0° | 120.0° |
| C2 | N3 | C4 | NAA | 165.1° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.5° |
| N3 | C2 | N1 | C6 | 0.1° | 0.1° |
| N3 | C2 | CAL | H5 | 0.0° | 90.0° |
| N3 | C2 | CAL | H6 | 120.0° | 30.0° |
| N3 | C2 | CAL | H7 | 120.0° | 150.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.2° |
| N3 | C4 | NAA | C5 | 165.8° | 179.5° |
| N3 | C4 | C5 | C6 | 0.4° | 0.5° |
| N3 | C4 | C5 | CAE | 166.8° | 179.7° |
| N3 | C4 | NAA | H8 | 0.0° | 0.1° |
| N3 | C4 | NAA | H9 | 120.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.1° |
| C2 | N1 | C6 | H4 | 179.4° | 179.9° |
| N1 | C2 | CAL | H5 | 174.8° | 89.9° |
| N1 | C2 | CAL | H6 | 54.8° | 150.0° |
| N1 | C2 | CAL | H7 | 65.2° | 30.0° |
| NAG | NAF | CAE | C5 | 102.1° | 120.0° |
| NAG | NAF | CAE | H2 | 17.9° | 120.0° |
| NAG | NAF | CAE | H3 | 137.9° | 0.0° |
| CAE | NAF | NAG | NAH | 80.2° | 171.8° |
| NAF | CAE | C5 | C4 | 98.0° | 79.8° |
| NAF | CAE | C5 | C6 | 94.9° | 100.0° |
| NAF | CAE | C5 | H2 | 120.0° | 120.0° |
| NAF | CAE | C5 | H3 | 120.0° | 120.0° |
| NAF | CAE | H2 | H3 | 119.9° | 120.0° |
| NAA | C4 | C5 | C6 | 166.3° | 180.0° |
| NAA | C4 | C5 | CAE | 1.0° | 0.2° |
| C4 | NAA | H8 | H9 | 120.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.8° | 0.2° |
| C4 | C5 | C6 | CAE | 167.3° | 179.8° |
| C4 | C5 | CAE | H2 | 142.0° | 40.2° |
| C4 | C5 | CAE | H3 | 22.0° | 160.2° |
| C4 | C5 | C6 | H4 | 179.2° | 179.8° |
| C5 | C4 | NAA | H8 | 165.8° | 179.5° |
| C5 | C4 | NAA | H9 | 45.8° | 0.4° |
| N1 | C6 | C5 | H4 | 180.0° | 180.0° |
| N1 | C6 | C5 | CAE | 166.6° | 180.0° |
| C6 | C5 | CAE | H2 | 25.1° | 140.0° |
| C6 | C5 | CAE | H3 | 145.0° | 20.0° |
| C5 | CAE | H2 | H3 | 120.0° | 120.0° |
| CAE | C5 | C6 | H4 | 13.5° | 0.0° |
| H5 | CAL | H6 | H7 | 120.0° | 120.0° |
