JQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | CAI | sing | 1.48Å | 1.38Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.33Å | Aromatic |
| CAC | CL2 | sing | 1.74Å | 1.64Å | |
| CAC | CAB | sing | 1.39Å | 1.42Å | Aromatic |
| CAB | CAA | doub | 1.37Å | 1.40Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.35Å | Aromatic |
| CAF | CAE | doub | 1.40Å | 1.37Å | Aromatic |
| CAF | CAI | sing | 1.47Å | 1.34Å | Aromatic |
| CAE | NAG | sing | 1.38Å | 1.32Å | Aromatic |
| NAG | CAH | sing | 1.36Å | 1.33Å | Aromatic |
| CAH | CAI | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | NAP | sing | 1.38Å | 1.30Å | |
| CAD | CL1 | sing | 1.74Å | 1.93Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| CAB | H3 | sing | 1.08Å | 1.08Å | |
| CAA | H4 | sing | 1.08Å | 1.08Å | |
| NAG | H5 | sing | 0.97Å | 1.00Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| NAP | H7 | sing | 0.97Å | 1.00Å | |
| NAP | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 116.9° | 119.0° |
| C5 | C4 | CAI | 120.9° | 120.5° |
| C4 | C5 | C6 | 120.4° | 118.4° |
| C4 | C5 | H1 | 119.8° | 120.8° |
| N3 | C4 | CAI | 122.1° | 120.5° |
| C4 | N3 | C2 | 122.9° | 120.5° |
| C4 | CAI | CAF | 127.5° | 126.7° |
| C4 | CAI | CAH | 124.5° | 126.7° |
| C5 | C6 | N1 | 119.8° | 119.4° |
| C6 | C5 | H1 | 119.8° | 120.8° |
| C5 | C6 | H2 | 120.2° | 120.3° |
| C6 | N1 | C2 | 117.6° | 121.0° |
| N1 | C6 | H2 | 120.1° | 120.3° |
| N1 | C2 | N3 | 122.5° | 121.7° |
| N1 | C2 | NAP | 117.3° | 119.1° |
| N3 | C2 | NAP | 120.2° | 119.1° |
| CAC | CAD | CAE | 116.0° | 119.8° |
| CAD | CAC | CL2 | 116.4° | 119.7° |
| CAD | CAC | CAB | 122.3° | 120.6° |
| CAC | CAD | CL1 | 123.9° | 120.1° |
| CAD | CAE | CAF | 124.0° | 119.2° |
| CAD | CAE | NAG | 125.7° | 133.3° |
| CAE | CAD | CL1 | 120.0° | 120.1° |
| CL2 | CAC | CAB | 121.4° | 119.7° |
| CAC | CAB | CAA | 117.8° | 120.5° |
| CAC | CAB | H3 | 121.1° | 119.7° |
| CAB | CAA | CAF | 118.6° | 119.8° |
| CAA | CAB | H3 | 121.1° | 119.8° |
| CAB | CAA | H4 | 120.7° | 120.1° |
| CAA | CAF | CAE | 121.3° | 120.1° |
| CAA | CAF | CAI | 133.2° | 133.9° |
| CAF | CAA | H4 | 120.8° | 120.1° |
| CAE | CAF | CAI | 105.5° | 105.9° |
| CAF | CAE | NAG | 110.3° | 107.4° |
| CAF | CAI | CAH | 107.9° | 106.6° |
| CAE | NAG | CAH | 107.0° | 110.2° |
| CAE | NAG | H5 | 126.5° | 124.8° |
| NAG | CAH | CAI | 109.3° | 109.8° |
| CAH | NAG | H5 | 126.5° | 125.0° |
| NAG | CAH | H6 | 125.4° | 125.0° |
| CAI | CAH | H6 | 125.3° | 125.2° |
| C2 | NAP | H7 | 109.5° | 120.0° |
| C2 | NAP | H8 | 109.4° | 120.0° |
| H7 | NAP | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | CAI | 177.0° | 179.8° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.6° | 0.0° |
| C5 | C4 | N3 | C2 | 1.6° | 0.0° |
| C5 | C4 | CAI | CAF | 177.5° | 180.0° |
| C5 | C4 | CAI | CAH | 1.5° | 0.1° |
| C4 | C5 | C6 | H2 | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | N3 | C2 | N1 | 1.3° | 0.0° |
| N3 | C4 | CAI | CAF | 0.6° | 0.3° |
| N3 | C4 | CAI | CAH | 175.3° | 179.7° |
| C4 | N3 | C2 | NAP | 179.0° | 180.0° |
| N3 | C4 | C5 | H1 | 179.4° | 180.0° |
| CAI | C4 | C5 | C6 | 177.7° | 179.8° |
| CAI | C4 | N3 | C2 | 178.6° | 179.8° |
| C4 | CAI | CAF | CAA | 3.9° | 0.0° |
| C4 | CAI | CAF | CAE | 177.8° | 179.9° |
| C4 | CAI | CAF | CAH | 176.5° | 179.9° |
| C4 | CAI | CAH | NAG | 177.8° | 179.9° |
| CAI | C4 | C5 | H1 | 2.4° | 0.2° |
| C4 | CAI | CAH | H6 | 2.2° | 0.1° |
| C5 | C6 | N1 | H2 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 1.0° | 0.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | NAP | 179.7° | 180.0° |
| N1 | C6 | C5 | H1 | 179.4° | 180.0° |
| N1 | C2 | N3 | NAP | 179.8° | 180.0° |
| C2 | N1 | C6 | H2 | 179.0° | 180.0° |
| N1 | C2 | NAP | H7 | 0.0° | 0.0° |
| N1 | C2 | NAP | H8 | 120.0° | 179.9° |
| N3 | C2 | NAP | H7 | 179.8° | 180.0° |
| N3 | C2 | NAP | H8 | 59.8° | 0.1° |
| CAC | CAD | CAE | CL1 | 179.4° | 179.7° |
| CAD | CAC | CL2 | CAB | 178.9° | 180.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.1° |
| CAC | CAD | CAE | CAF | 1.2° | 0.0° |
| CAC | CAD | CAE | NAG | 178.9° | 180.0° |
| CAD | CAC | CAB | H3 | 179.9° | 180.0° |
| CAE | CAD | CAC | CL2 | 179.9° | 180.0° |
| CAE | CAD | CAC | CAB | 1.0° | 0.0° |
| CAD | CAE | CAF | CAA | 0.5° | 0.0° |
| CAD | CAE | CAF | NAG | 180.0° | 180.0° |
| CAD | CAE | CAF | CAI | 179.0° | 180.0° |
| CAD | CAE | NAG | CAH | 179.8° | 180.0° |
| CAD | CAE | NAG | H5 | 0.2° | 0.0° |
| CL2 | CAC | CAB | CAA | 178.9° | 180.0° |
| CL2 | CAC | CAD | CL1 | 0.8° | 0.3° |
| CL2 | CAC | CAB | H3 | 1.1° | 0.0° |
| CAC | CAB | CAA | H3 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 0.7° | 0.1° |
| CAB | CAC | CAD | CL1 | 179.7° | 179.7° |
| CAC | CAB | CAA | H4 | 179.3° | 180.0° |
| CAB | CAA | CAF | H4 | 180.0° | 179.9° |
| CAB | CAA | CAF | CAE | 0.5° | 0.1° |
| CAB | CAA | CAF | CAI | 177.6° | 180.0° |
| CAA | CAF | CAE | CAI | 178.6° | 180.0° |
| CAA | CAF | CAE | NAG | 179.6° | 180.0° |
| CAA | CAF | CAI | CAH | 179.6° | 179.9° |
| CAF | CAA | CAB | H3 | 179.3° | 180.0° |
| CAF | CAE | NAG | CAH | 0.3° | 0.0° |
| CAE | CAF | CAI | CAH | 1.3° | 0.0° |
| CAF | CAE | CAD | CL1 | 179.5° | 179.7° |
| CAE | CAF | CAA | H4 | 179.5° | 180.0° |
| CAF | CAE | NAG | H5 | 179.7° | 179.9° |
| CAI | CAF | CAE | NAG | 1.0° | 0.0° |
| CAF | CAI | CAH | NAG | 1.2° | 0.0° |
| CAI | CAF | CAA | H4 | 2.4° | 0.1° |
| CAF | CAI | CAH | H6 | 178.8° | 179.9° |
| CAE | NAG | CAH | H5 | 180.0° | 180.0° |
| CAE | NAG | CAH | CAI | 0.5° | 0.0° |
| NAG | CAE | CAD | CL1 | 0.5° | 0.3° |
| CAE | NAG | CAH | H6 | 179.5° | 179.9° |
| NAG | CAH | CAI | H6 | 180.0° | 179.9° |
| CAI | CAH | NAG | H5 | 179.4° | 179.9° |
| C2 | NAP | H7 | H8 | 120.0° | 179.9° |
| H1 | C5 | C6 | H2 | 0.6° | 0.0° |
| H3 | CAB | CAA | H4 | 0.7° | 0.1° |
| H5 | NAG | CAH | H6 | 0.5° | 0.0° |
