JXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C7 | sing | 1.38Å | 1.34Å | |
| C7 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | BR | sing | 1.89Å | 1.86Å | |
| C3 | N1 | sing | 1.36Å | 1.41Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C7 | N4 | 118.4° | 120.8° |
| N5 | C7 | C4 | 123.8° | 120.8° |
| C7 | N5 | H9 | 109.5° | 120.0° |
| C7 | N5 | H10 | 109.5° | 120.0° |
| N4 | C7 | C4 | 117.8° | 118.4° |
| C7 | N4 | C6 | 118.8° | 121.2° |
| C7 | C4 | N2 | 132.3° | 134.7° |
| C7 | C4 | C5 | 116.7° | 118.2° |
| N4 | C6 | N3 | 128.8° | 122.5° |
| N4 | C6 | H8 | 115.6° | 118.8° |
| C4 | N2 | C3 | 104.1° | 109.4° |
| N2 | C4 | C5 | 110.9° | 107.1° |
| N2 | C3 | BR | 124.4° | 125.0° |
| N2 | C3 | N1 | 114.4° | 109.9° |
| C4 | C5 | N3 | 126.8° | 119.1° |
| C4 | C5 | N1 | 106.2° | 106.1° |
| C6 | N3 | C5 | 111.0° | 120.6° |
| N3 | C6 | H8 | 115.6° | 118.7° |
| BR | C3 | N1 | 121.2° | 125.0° |
| C3 | N1 | C5 | 104.3° | 107.4° |
| C3 | N1 | C2 | 128.2° | 126.3° |
| N3 | C5 | N1 | 127.0° | 134.9° |
| C5 | N1 | C2 | 127.5° | 126.3° |
| N1 | C2 | C1 | 113.2° | 109.5° |
| N1 | C2 | H6 | 108.5° | 109.5° |
| N1 | C2 | H7 | 108.5° | 109.5° |
| C | C1 | C2 | 113.9° | 109.5° |
| C1 | C | N | 113.9° | 109.5° |
| C | C1 | H4 | 108.4° | 109.5° |
| C | C1 | H5 | 108.3° | 109.5° |
| C1 | C | H2 | 108.4° | 109.5° |
| C1 | C | H3 | 108.4° | 109.5° |
| C2 | C1 | H4 | 108.4° | 109.5° |
| C2 | C1 | H5 | 108.4° | 109.5° |
| C1 | C2 | H6 | 108.5° | 109.5° |
| C1 | C2 | H7 | 108.5° | 109.5° |
| C | N | H11 | 109.5° | 111.0° |
| C | N | H1 | 109.5° | 111.0° |
| N | C | H2 | 108.4° | 109.5° |
| N | C | H3 | 108.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H11 | N | H1 | 109.4° | 110.9° |
| H2 | C | H3 | 109.4° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H9 | N5 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C7 | N4 | C4 | 179.5° | 179.8° |
| N5 | C7 | N4 | C6 | 179.4° | 179.7° |
| N5 | C7 | C4 | N2 | 0.6° | 0.3° |
| N5 | C7 | C4 | C5 | 179.1° | 179.7° |
| C7 | N5 | H9 | H10 | 120.0° | 180.0° |
| N4 | C7 | C4 | N2 | 179.9° | 180.0° |
| N4 | C7 | C4 | C5 | 0.3° | 0.0° |
| C7 | N4 | C6 | N3 | 0.2° | 0.0° |
| C7 | N4 | C6 | H8 | 179.8° | 180.0° |
| N4 | C7 | N5 | H9 | 0.0° | 0.0° |
| N4 | C7 | N5 | H10 | 120.0° | 180.0° |
| C4 | C7 | N4 | C6 | 0.1° | 0.0° |
| C7 | C4 | N2 | C5 | 179.7° | 180.0° |
| C7 | C4 | N2 | C3 | 179.6° | 180.0° |
| C7 | C4 | C5 | N3 | 0.4° | 0.0° |
| C7 | C4 | C5 | N1 | 179.5° | 180.0° |
| C4 | C7 | N5 | H9 | 179.4° | 179.7° |
| C4 | C7 | N5 | H10 | 60.5° | 0.3° |
| N4 | C6 | N3 | H8 | 180.0° | 179.9° |
| N4 | C6 | N3 | C5 | 0.2° | 0.0° |
| C4 | N2 | C3 | BR | 179.7° | 179.9° |
| C4 | N2 | C3 | N1 | 0.1° | 0.1° |
| N2 | C4 | C5 | N3 | 179.9° | 180.0° |
| N2 | C4 | C5 | N1 | 0.3° | 0.0° |
| C3 | N2 | C4 | C5 | 0.1° | 0.0° |
| N2 | C3 | BR | N1 | 179.8° | 179.8° |
| N2 | C3 | N1 | C5 | 0.3° | 0.1° |
| N2 | C3 | N1 | C2 | 178.4° | 180.0° |
| C4 | C5 | N3 | C6 | 0.1° | 0.1° |
| C4 | C5 | N1 | C3 | 0.4° | 0.0° |
| C4 | C5 | N3 | N1 | 179.8° | 179.9° |
| C4 | C5 | N1 | C2 | 178.4° | 180.0° |
| C6 | N3 | C5 | N1 | 179.7° | 180.0° |
| BR | C3 | N1 | C5 | 179.5° | 179.9° |
| BR | C3 | N1 | C2 | 1.8° | 0.1° |
| C3 | N1 | C5 | N3 | 179.8° | 179.9° |
| C3 | N1 | C5 | C2 | 178.8° | 179.9° |
| C3 | N1 | C2 | C1 | 73.2° | 89.9° |
| C3 | N1 | C2 | H6 | 166.2° | 150.1° |
| C3 | N1 | C2 | H7 | 47.4° | 30.1° |
| N3 | C5 | N1 | C2 | 1.4° | 0.0° |
| C5 | N3 | C6 | H8 | 179.8° | 180.0° |
| C5 | N1 | C2 | C1 | 108.3° | 90.0° |
| C5 | N1 | C2 | H6 | 12.3° | 30.0° |
| C5 | N1 | C2 | H7 | 131.1° | 150.0° |
| N1 | C2 | C1 | C | 158.7° | 180.0° |
| N1 | C2 | C1 | H6 | 120.6° | 120.0° |
| N1 | C2 | C1 | H7 | 120.6° | 120.0° |
| N1 | C2 | C1 | H4 | 38.0° | 60.0° |
| N1 | C2 | C1 | H5 | 80.7° | 60.0° |
| N1 | C2 | H6 | H7 | 118.3° | 120.0° |
| C | C1 | C2 | H4 | 120.7° | 120.0° |
| C | C1 | C2 | H5 | 120.6° | 120.0° |
| C1 | C | N | H2 | 120.7° | 120.0° |
| C1 | C | N | H3 | 120.7° | 120.0° |
| C | C1 | H4 | H5 | 118.0° | 120.0° |
| C1 | C | N | H11 | 180.0° | 180.0° |
| C1 | C | N | H1 | 60.0° | 56.1° |
| C1 | C | H2 | H3 | 118.0° | 120.0° |
| C | C1 | C2 | H6 | 38.1° | 60.0° |
| C | C1 | C2 | H7 | 80.7° | 60.0° |
| C2 | C1 | C | N | 69.6° | 180.0° |
| C2 | C1 | H4 | H5 | 118.0° | 120.0° |
| C2 | C1 | C | H2 | 169.8° | 60.0° |
| C2 | C1 | C | H3 | 51.1° | 60.0° |
| C1 | C2 | H6 | H7 | 118.3° | 120.0° |
| N | C | C1 | H4 | 169.8° | 60.0° |
| N | C | C1 | H5 | 51.1° | 60.0° |
| C | N | H11 | H1 | 120.0° | 124.0° |
| N | C | H2 | H3 | 118.0° | 120.0° |
| H4 | C1 | C | H2 | 49.1° | 60.0° |
| H4 | C1 | C | H3 | 69.6° | 180.0° |
| H4 | C1 | C2 | H6 | 82.5° | 180.0° |
| H4 | C1 | C2 | H7 | 158.6° | 60.0° |
| H5 | C1 | C | H2 | 69.6° | 180.0° |
| H5 | C1 | C | H3 | 171.7° | 60.0° |
| H5 | C1 | C2 | H6 | 158.8° | 60.0° |
| H5 | C1 | C2 | H7 | 39.9° | 180.0° |
| H11 | N | C | H2 | 59.3° | 60.0° |
| H11 | N | C | H3 | 59.3° | 60.0° |
| H1 | N | C | H2 | 179.3° | 176.0° |
| H1 | N | C | H3 | 60.6° | 63.9° |
