JXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.38Å | 1.34Å | |
| C3 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| N | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | CL | sing | 1.80Å | 1.79Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | N2 | 118.6° | 120.8° |
| N1 | C3 | C2 | 123.9° | 120.8° |
| C3 | N1 | H4 | 109.5° | 120.0° |
| C3 | N1 | H5 | 109.4° | 120.0° |
| N2 | C3 | C2 | 117.5° | 118.5° |
| C3 | N2 | C4 | 118.8° | 121.2° |
| C3 | C2 | N | 132.2° | 134.7° |
| C3 | C2 | C5 | 117.0° | 118.1° |
| C2 | N | C1 | 104.7° | 109.5° |
| N | C2 | C5 | 110.8° | 107.1° |
| N | C1 | C | 124.3° | 125.0° |
| N | C1 | N4 | 112.9° | 110.0° |
| N2 | C4 | N3 | 128.8° | 122.4° |
| N2 | C4 | H6 | 115.6° | 118.8° |
| C2 | C5 | N4 | 105.6° | 106.0° |
| C2 | C5 | N3 | 127.0° | 119.1° |
| C | C1 | N4 | 122.8° | 125.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | N4 | C5 | 106.0° | 107.4° |
| C1 | N4 | C6 | 126.9° | 126.3° |
| C4 | N3 | C5 | 110.8° | 120.6° |
| N3 | C4 | H6 | 115.6° | 118.8° |
| N4 | C5 | N3 | 127.4° | 134.9° |
| C5 | N4 | C6 | 127.0° | 126.3° |
| N4 | C6 | C7 | 110.0° | 109.5° |
| N4 | C6 | H7 | 109.4° | 109.4° |
| N4 | C6 | H8 | 109.3° | 109.4° |
| C6 | C7 | CL | 110.7° | 109.4° |
| C7 | C6 | H7 | 109.3° | 109.5° |
| C7 | C6 | H8 | 109.4° | 109.5° |
| C6 | C7 | H9 | 109.2° | 109.5° |
| C6 | C7 | H10 | 109.2° | 109.5° |
| CL | C7 | H9 | 109.2° | 109.5° |
| CL | C7 | H10 | 109.2° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | N1 | H5 | 109.5° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | N2 | C2 | 179.5° | 180.0° |
| N1 | C3 | C2 | N | 2.0° | 0.0° |
| N1 | C3 | N2 | C4 | 179.2° | 179.9° |
| N1 | C3 | C2 | C5 | 178.9° | 180.0° |
| C3 | N1 | H4 | H5 | 120.0° | 180.0° |
| N2 | C3 | C2 | N | 178.6° | 180.0° |
| N2 | C3 | C2 | C5 | 0.5° | 0.0° |
| C3 | N2 | C4 | N3 | 0.2° | 0.1° |
| N2 | C3 | N1 | H4 | 0.0° | 0.0° |
| N2 | C3 | N1 | H5 | 120.0° | 180.0° |
| C3 | N2 | C4 | H6 | 179.8° | 180.0° |
| C3 | C2 | N | C5 | 179.1° | 180.0° |
| C3 | C2 | N | C1 | 179.1° | 180.0° |
| C2 | C3 | N2 | C4 | 0.3° | 0.0° |
| C3 | C2 | C5 | N4 | 179.6° | 180.0° |
| C3 | C2 | C5 | N3 | 0.4° | 0.0° |
| C2 | C3 | N1 | H4 | 179.5° | 179.9° |
| C2 | C3 | N1 | H5 | 60.6° | 0.1° |
| C2 | N | C1 | C | 178.9° | 180.0° |
| C2 | N | C1 | N4 | 0.4° | 0.0° |
| N | C2 | C5 | N4 | 0.3° | 0.0° |
| N | C2 | C5 | N3 | 178.9° | 180.0° |
| C1 | N | C2 | C5 | 0.1° | 0.0° |
| N | C1 | C | N4 | 179.3° | 180.0° |
| N | C1 | N4 | C5 | 0.6° | 0.0° |
| N | C1 | N4 | C6 | 178.1° | 180.0° |
| N | C1 | C | H1 | 0.0° | 90.0° |
| N | C1 | C | H2 | 120.0° | 150.0° |
| N | C1 | C | H3 | 120.0° | 30.1° |
| N2 | C4 | N3 | H6 | 180.0° | 179.9° |
| N2 | C4 | N3 | C5 | 0.3° | 0.1° |
| C2 | C5 | N4 | C1 | 0.6° | 0.0° |
| C2 | C5 | N3 | C4 | 0.0° | 0.1° |
| C2 | C5 | N4 | N3 | 179.2° | 180.0° |
| C2 | C5 | N4 | C6 | 178.1° | 180.0° |
| C | C1 | N4 | C5 | 178.7° | 180.0° |
| C | C1 | N4 | C6 | 2.6° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | N4 | C5 | C6 | 178.7° | 180.0° |
| C1 | N4 | C5 | N3 | 178.7° | 180.0° |
| C1 | N4 | C6 | C7 | 117.1° | 90.0° |
| N4 | C1 | C | H1 | 179.3° | 90.0° |
| N4 | C1 | C | H2 | 59.3° | 30.0° |
| N4 | C1 | C | H3 | 60.7° | 149.9° |
| C1 | N4 | C6 | H7 | 122.9° | 150.0° |
| C1 | N4 | C6 | H8 | 3.0° | 30.0° |
| C4 | N3 | C5 | N4 | 179.0° | 179.9° |
| C5 | N4 | C6 | C7 | 64.5° | 90.0° |
| C5 | N4 | C6 | H7 | 55.6° | 30.1° |
| C5 | N4 | C6 | H8 | 175.4° | 150.1° |
| N3 | C5 | N4 | C6 | 2.6° | 0.0° |
| C5 | N3 | C4 | H6 | 179.7° | 179.9° |
| N4 | C6 | C7 | H7 | 120.1° | 120.0° |
| N4 | C6 | C7 | H8 | 120.0° | 119.9° |
| N4 | C6 | C7 | CL | 131.4° | 180.0° |
| N4 | C6 | H7 | H8 | 119.8° | 119.9° |
| N4 | C6 | C7 | H9 | 108.4° | 60.0° |
| N4 | C6 | C7 | H10 | 11.3° | 60.0° |
| C6 | C7 | CL | H9 | 120.2° | 120.0° |
| C6 | C7 | CL | H10 | 120.2° | 120.0° |
| C7 | C6 | H7 | H8 | 119.8° | 120.1° |
| C6 | C7 | H9 | H10 | 119.4° | 120.0° |
| CL | C7 | C6 | H7 | 11.4° | 60.1° |
| CL | C7 | C6 | H8 | 108.5° | 60.1° |
| CL | C7 | H9 | H10 | 119.5° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H7 | C6 | C7 | H9 | 131.5° | 180.0° |
| H7 | C6 | C7 | H10 | 108.8° | 60.0° |
| H8 | C6 | C7 | H9 | 11.7° | 59.9° |
| H8 | C6 | C7 | H10 | 131.3° | 179.9° |
