1LQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAF | doub | 1.36Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| CAF | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| CAB | CAE | doub | 1.36Å | 1.39Å | Aromatic |
| NAA | C6 | sing | 1.38Å | 1.30Å | |
| C5 | C6 | doub | 1.42Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| CAE | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| NAA | H6 | sing | 0.97Å | 1.00Å | |
| NAA | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAC | CAB | 118.9° | 120.9° |
| CAC | CAF | C5 | 120.9° | 119.5° |
| CAF | CAC | H3 | 120.6° | 119.6° |
| CAC | CAF | H4 | 119.5° | 120.2° |
| CAC | CAB | CAE | 119.3° | 121.1° |
| CAC | CAB | H2 | 120.4° | 119.5° |
| CAB | CAC | H3 | 120.6° | 119.5° |
| CAF | C5 | C6 | 123.7° | 122.1° |
| CAF | C5 | C4 | 119.1° | 119.7° |
| C5 | CAF | H4 | 119.6° | 120.3° |
| CAB | CAE | C4 | 121.8° | 119.6° |
| CAB | CAE | H1 | 119.1° | 120.2° |
| CAE | CAB | H2 | 120.3° | 119.5° |
| NAA | C6 | C5 | 119.7° | 120.9° |
| NAA | C6 | N1 | 118.7° | 120.9° |
| C6 | NAA | H6 | 109.5° | 120.0° |
| C6 | NAA | H7 | 109.5° | 120.0° |
| C6 | C5 | C4 | 116.9° | 118.2° |
| C5 | C6 | N1 | 121.4° | 118.2° |
| C5 | C4 | CAE | 119.6° | 119.3° |
| C5 | C4 | N3 | 120.7° | 118.7° |
| CAE | C4 | N3 | 119.7° | 122.0° |
| C4 | CAE | H1 | 119.1° | 120.2° |
| C6 | N1 | C2 | 119.6° | 121.5° |
| C4 | N3 | C2 | 120.1° | 120.5° |
| N1 | C2 | N3 | 121.0° | 122.9° |
| N1 | C2 | H5 | 119.5° | 118.6° |
| N3 | C2 | H5 | 119.5° | 118.5° |
| H6 | NAA | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAC | CAB | H3 | 180.0° | 180.0° |
| CAC | CAF | C5 | H4 | 180.0° | 180.0° |
| CAF | CAC | CAB | CAE | 1.8° | 0.0° |
| CAC | CAF | C5 | C6 | 179.1° | 180.0° |
| CAC | CAF | C5 | C4 | 7.8° | 0.0° |
| CAF | CAC | CAB | H2 | 178.3° | 180.0° |
| CAB | CAC | CAF | C5 | 5.2° | 0.0° |
| CAC | CAB | CAE | H2 | 180.0° | 180.0° |
| CAC | CAB | CAE | C4 | 1.1° | 0.0° |
| CAC | CAB | CAE | H1 | 178.9° | 179.7° |
| CAB | CAC | CAF | H4 | 174.8° | 180.0° |
| CAF | C5 | C6 | NAA | 8.4° | 0.0° |
| CAF | C5 | C6 | C4 | 173.2° | 179.9° |
| CAF | C5 | C4 | CAE | 6.9° | 0.0° |
| CAF | C5 | C6 | N1 | 178.0° | 180.0° |
| CAF | C5 | C4 | N3 | 175.1° | 179.8° |
| C5 | CAF | CAC | H3 | 174.8° | 180.0° |
| CAB | CAE | C4 | C5 | 3.7° | 0.0° |
| CAB | CAE | C4 | H1 | 180.0° | 179.7° |
| CAB | CAE | C4 | N3 | 178.4° | 179.8° |
| CAE | CAB | CAC | H3 | 178.2° | 180.0° |
| NAA | C6 | C5 | N1 | 173.6° | 180.0° |
| NAA | C6 | C5 | C4 | 178.4° | 180.0° |
| NAA | C6 | N1 | C2 | 179.1° | 179.7° |
| C6 | NAA | H6 | H7 | 120.0° | 180.0° |
| C6 | C5 | C4 | CAE | 179.5° | 180.0° |
| C6 | C5 | C4 | N3 | 1.6° | 0.3° |
| C5 | C6 | N1 | C2 | 7.2° | 0.2° |
| C6 | C5 | CAF | H4 | 0.9° | 0.1° |
| C5 | C6 | NAA | H6 | 173.8° | 0.0° |
| C5 | C6 | NAA | H7 | 66.2° | 180.0° |
| C5 | C4 | CAE | N3 | 177.9° | 179.7° |
| C4 | C5 | C6 | N1 | 4.8° | 0.1° |
| C5 | C4 | N3 | C2 | 1.1° | 0.3° |
| C5 | C4 | CAE | H1 | 176.3° | 179.7° |
| C4 | C5 | CAF | H4 | 172.2° | 180.0° |
| CAE | C4 | N3 | C2 | 179.0° | 180.0° |
| C4 | CAE | CAB | H2 | 179.0° | 180.0° |
| C6 | N1 | C2 | N3 | 6.7° | 0.3° |
| C6 | N1 | C2 | H5 | 173.4° | 179.8° |
| N1 | C6 | NAA | H6 | 0.0° | 180.0° |
| N1 | C6 | NAA | H7 | 120.0° | 0.1° |
| C4 | N3 | C2 | N1 | 3.5° | 0.0° |
| N3 | C4 | CAE | H1 | 1.6° | 0.0° |
| C4 | N3 | C2 | H5 | 176.5° | 180.0° |
| N1 | C2 | N3 | H5 | 180.0° | 180.0° |
| H1 | CAE | CAB | H2 | 1.0° | 0.3° |
| H2 | CAB | CAC | H3 | 1.7° | 0.0° |
| H3 | CAC | CAF | H4 | 5.2° | 0.0° |
