JTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | CAC | sing | 1.74Å | 1.70Å | |
| CAB | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.37Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.41Å | Aromatic |
| CAA | CAF | doub | 1.39Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CAD | CL1 | sing | 1.74Å | 1.90Å | |
| CAF | CAE | sing | 1.41Å | 1.37Å | Aromatic |
| CAF | CAI | sing | 1.47Å | 1.36Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.41Å | Aromatic |
| CAE | NAG | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CAI | sing | 1.48Å | 1.36Å | |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.37Å | Aromatic |
| NAG | CAH | sing | 1.37Å | 1.34Å | Aromatic |
| NAG | CAP | sing | 1.47Å | 1.49Å | |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | NAQ | sing | 1.39Å | 1.33Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.08Å | 1.08Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| NAQ | H9 | sing | 0.97Å | 1.00Å | |
| NAQ | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | CAC | CAB | 118.5° | 119.7° |
| CL2 | CAC | CAD | 119.8° | 119.7° |
| CAC | CAB | CAA | 115.8° | 120.5° |
| CAB | CAC | CAD | 121.6° | 120.6° |
| CAC | CAB | H2 | 122.1° | 119.8° |
| CAB | CAA | CAF | 122.4° | 119.8° |
| CAA | CAB | H2 | 122.1° | 119.7° |
| CAB | CAA | H3 | 118.8° | 120.1° |
| CAC | CAD | CAE | 119.8° | 119.8° |
| CAC | CAD | CL1 | 114.6° | 120.1° |
| CAA | CAF | CAE | 121.7° | 120.1° |
| CAA | CAF | CAI | 131.4° | 133.9° |
| CAF | CAA | H3 | 118.8° | 120.1° |
| C6 | N1 | C2 | 119.6° | 121.1° |
| N1 | C6 | C5 | 120.8° | 119.1° |
| N1 | C6 | H1 | 119.6° | 120.4° |
| N1 | C2 | N3 | 119.6° | 122.1° |
| N1 | C2 | H8 | 120.2° | 119.0° |
| C6 | C5 | CAI | 121.9° | 121.0° |
| C6 | C5 | C4 | 117.1° | 118.1° |
| C5 | C6 | H1 | 119.6° | 120.6° |
| CAE | CAD | CL1 | 125.6° | 120.1° |
| CAD | CAE | CAF | 118.7° | 119.3° |
| CAD | CAE | NAG | 134.4° | 133.3° |
| CAE | CAF | CAI | 107.0° | 106.0° |
| CAF | CAE | NAG | 106.9° | 107.4° |
| CAF | CAI | C5 | 124.9° | 126.7° |
| CAF | CAI | CAH | 110.1° | 106.7° |
| C2 | N3 | C4 | 119.9° | 120.8° |
| N3 | C2 | H8 | 120.2° | 118.9° |
| CAE | NAG | CAH | 109.7° | 110.2° |
| CAE | NAG | CAP | 133.4° | 124.9° |
| CAI | C5 | C4 | 121.0° | 120.9° |
| C5 | CAI | CAH | 124.9° | 126.6° |
| C5 | C4 | N3 | 122.9° | 118.8° |
| C5 | C4 | NAQ | 118.4° | 120.6° |
| CAI | CAH | NAG | 106.3° | 109.7° |
| CAI | CAH | H7 | 126.8° | 125.2° |
| CAH | NAG | CAP | 116.9° | 124.9° |
| NAG | CAH | H7 | 126.9° | 125.1° |
| NAG | CAP | H4 | 109.5° | 109.5° |
| NAG | CAP | H5 | 109.5° | 109.5° |
| NAG | CAP | H6 | 109.5° | 109.5° |
| N3 | C4 | NAQ | 118.7° | 120.6° |
| C4 | NAQ | H9 | 109.5° | 120.0° |
| C4 | NAQ | H10 | 109.5° | 119.9° |
| H4 | CAP | H5 | 109.5° | 109.4° |
| H4 | CAP | H6 | 109.5° | 109.5° |
| H5 | CAP | H6 | 109.5° | 109.5° |
| H9 | NAQ | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | CAC | CAB | CAD | 177.5° | 180.0° |
| CL2 | CAC | CAB | CAA | 178.8° | 180.0° |
| CL2 | CAC | CAD | CAE | 179.1° | 179.9° |
| CL2 | CAC | CAD | CL1 | 2.0° | 0.3° |
| CL2 | CAC | CAB | H2 | 1.2° | 0.1° |
| CAC | CAB | CAA | H2 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 0.1° | 0.1° |
| CAB | CAC | CAD | CAE | 1.7° | 0.1° |
| CAB | CAC | CAD | CL1 | 179.5° | 179.7° |
| CAC | CAB | CAA | H3 | 179.9° | 180.0° |
| CAA | CAB | CAC | CAD | 1.3° | 0.0° |
| CAB | CAA | CAF | H3 | 180.0° | 179.9° |
| CAB | CAA | CAF | CAE | 0.8° | 0.1° |
| CAB | CAA | CAF | CAI | 179.9° | 179.9° |
| CAC | CAD | CAE | CL1 | 178.7° | 179.6° |
| CAC | CAD | CAE | CAF | 0.7° | 0.1° |
| CAC | CAD | CAE | NAG | 179.2° | 179.7° |
| CAD | CAC | CAB | H2 | 178.7° | 179.9° |
| CAA | CAF | CAE | CAD | 0.4° | 0.0° |
| CAA | CAF | CAE | CAI | 179.3° | 180.0° |
| CAA | CAF | CAE | NAG | 179.6° | 179.8° |
| CAA | CAF | CAI | C5 | 1.1° | 0.0° |
| CAA | CAF | CAI | CAH | 179.2° | 179.9° |
| CAF | CAA | CAB | H2 | 179.9° | 180.0° |
| N1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 2.9° | 0.3° |
| N1 | C6 | C5 | CAI | 177.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | N1 | C2 | H8 | 177.2° | 180.0° |
| C2 | N1 | C6 | C5 | 1.5° | 0.0° |
| N1 | C2 | N3 | H8 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 2.7° | 0.6° |
| C2 | N1 | C6 | H1 | 178.5° | 180.0° |
| C6 | C5 | CAI | CAF | 41.4° | 115.0° |
| C6 | C5 | CAI | C4 | 177.3° | 180.0° |
| C6 | C5 | CAI | CAH | 140.8° | 65.1° |
| C6 | C5 | C4 | N3 | 0.4° | 0.2° |
| C6 | C5 | C4 | NAQ | 179.1° | 180.0° |
| CAD | CAE | CAF | NAG | 179.9° | 179.9° |
| CAD | CAE | CAF | CAI | 179.7° | 180.0° |
| CAD | CAE | NAG | CAH | 179.6° | 180.0° |
| CAD | CAE | NAG | CAP | 0.5° | 0.1° |
| CL1 | CAD | CAE | CAF | 179.5° | 179.7° |
| CL1 | CAD | CAE | NAG | 0.4° | 0.1° |
| CAE | CAF | CAI | C5 | 178.0° | 180.0° |
| CAE | CAF | CAI | CAH | 0.1° | 0.0° |
| CAF | CAE | NAG | CAH | 0.5° | 0.2° |
| CAF | CAE | NAG | CAP | 179.6° | 179.8° |
| CAE | CAF | CAA | H3 | 179.3° | 180.0° |
| CAI | CAF | CAE | NAG | 0.4° | 0.1° |
| CAF | CAI | C5 | CAH | 177.8° | 180.0° |
| CAF | CAI | C5 | C4 | 135.9° | 65.0° |
| CAF | CAI | CAH | NAG | 0.3° | 0.1° |
| CAI | CAF | CAA | H3 | 0.2° | 0.0° |
| CAF | CAI | CAH | H7 | 179.7° | 179.9° |
| C2 | N3 | C4 | C5 | 1.0° | 0.5° |
| C2 | N3 | C4 | NAQ | 179.5° | 179.7° |
| CAE | NAG | CAH | CAI | 0.5° | 0.1° |
| CAE | NAG | CAH | CAP | 179.2° | 180.0° |
| CAE | NAG | CAP | H4 | 180.0° | 90.0° |
| CAE | NAG | CAP | H5 | 60.0° | 150.0° |
| CAE | NAG | CAP | H6 | 60.0° | 29.9° |
| CAE | NAG | CAH | H7 | 179.5° | 180.0° |
| C5 | CAI | CAH | NAG | 178.4° | 179.9° |
| CAI | C5 | C4 | N3 | 177.8° | 179.8° |
| CAI | C5 | C4 | NAQ | 1.7° | 0.0° |
| CAI | C5 | C6 | H1 | 2.5° | 0.0° |
| C5 | CAI | CAH | H7 | 1.6° | 0.1° |
| C4 | C5 | CAI | CAH | 41.9° | 114.9° |
| C5 | C4 | N3 | NAQ | 179.5° | 179.8° |
| C4 | C5 | C6 | H1 | 179.8° | 180.0° |
| C5 | C4 | NAQ | H9 | 179.6° | 0.0° |
| C5 | C4 | NAQ | H10 | 60.5° | 180.0° |
| CAI | CAH | NAG | H7 | 180.0° | 179.8° |
| CAI | CAH | NAG | CAP | 179.7° | 179.8° |
| CAH | NAG | CAP | H4 | 1.0° | 90.0° |
| CAH | NAG | CAP | H5 | 121.0° | 30.0° |
| CAH | NAG | CAP | H6 | 119.0° | 150.0° |
| NAG | CAP | H4 | H5 | 120.0° | 120.0° |
| NAG | CAP | H4 | H6 | 120.0° | 120.0° |
| NAG | CAP | H5 | H6 | 120.0° | 120.0° |
| CAP | NAG | CAH | H7 | 0.3° | 0.0° |
| C4 | N3 | C2 | H8 | 177.4° | 179.8° |
| N3 | C4 | NAQ | H9 | 0.0° | 179.7° |
| N3 | C4 | NAQ | H10 | 120.0° | 0.2° |
| C4 | NAQ | H9 | H10 | 120.0° | 180.0° |
| H2 | CAB | CAA | H3 | 0.1° | 0.1° |
| H4 | CAP | H5 | H6 | 120.0° | 120.0° |
