JXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.38Å | 1.29Å | |
| C4 | N4 | doub | 1.33Å | 1.31Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.30Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C3 | sing | 1.36Å | 1.30Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | C1 | doub | 1.41Å | 1.32Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.49Å | |
| C2 | BR1 | sing | 1.89Å | 1.82Å | |
| C2 | N1 | sing | 1.36Å | 1.30Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.32Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | N4 | 121.4° | 120.8° |
| N5 | C4 | C3 | 115.9° | 120.8° |
| C4 | N5 | H11 | 109.5° | 120.0° |
| C4 | N5 | H12 | 109.5° | 119.9° |
| N4 | C4 | C3 | 122.7° | 118.4° |
| C4 | N4 | C5 | 117.8° | 121.2° |
| C4 | C3 | N3 | 130.4° | 134.7° |
| C4 | C3 | C1 | 121.2° | 118.2° |
| N4 | C5 | N2 | 119.3° | 122.5° |
| N4 | C5 | H1 | 120.4° | 118.8° |
| C3 | N3 | C2 | 106.6° | 109.5° |
| N3 | C3 | C1 | 108.4° | 107.1° |
| N3 | C2 | BR1 | 126.0° | 125.0° |
| N3 | C2 | N1 | 110.7° | 110.0° |
| C3 | C1 | N2 | 120.1° | 119.0° |
| C3 | C1 | N1 | 108.3° | 106.0° |
| C5 | N2 | C1 | 118.9° | 120.7° |
| N2 | C5 | H1 | 120.3° | 118.8° |
| C8 | C7 | C6 | 109.4° | 109.1° |
| C7 | C8 | C9 | 107.8° | 109.1° |
| C8 | C7 | H3 | 109.5° | 109.5° |
| C8 | C7 | H4 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.9° | 109.6° |
| C7 | C8 | H8 | 109.9° | 109.6° |
| C7 | C6 | N1 | 108.5° | 109.5° |
| C7 | C6 | O1 | 107.0° | 109.4° |
| C7 | C6 | H2 | 108.1° | 109.4° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| BR1 | C2 | N1 | 123.3° | 125.0° |
| C2 | N1 | C1 | 106.0° | 107.4° |
| C2 | N1 | C6 | 120.3° | 126.3° |
| N2 | C1 | N1 | 131.6° | 134.9° |
| C1 | N1 | C6 | 133.6° | 126.3° |
| C8 | C9 | C10 | 108.3° | 109.2° |
| C9 | C8 | H7 | 109.9° | 109.5° |
| C9 | C8 | H8 | 109.9° | 109.5° |
| C8 | C9 | H9 | 109.7° | 109.5° |
| C8 | C9 | H10 | 109.8° | 109.5° |
| N1 | C6 | O1 | 115.6° | 109.5° |
| N1 | C6 | H2 | 108.4° | 109.5° |
| C6 | O1 | C10 | 111.6° | 114.1° |
| O1 | C6 | H2 | 109.1° | 109.5° |
| C9 | C10 | O1 | 107.1° | 109.4° |
| C9 | C10 | H5 | 110.1° | 109.4° |
| C9 | C10 | H6 | 110.1° | 109.5° |
| C10 | C9 | H9 | 109.8° | 109.5° |
| C10 | C9 | H10 | 109.8° | 109.5° |
| O1 | C10 | H5 | 110.1° | 109.5° |
| O1 | C10 | H6 | 110.1° | 109.6° |
| H3 | C7 | H4 | 109.5° | 109.6° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.6° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | N5 | H12 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | N4 | C3 | 180.0° | 180.0° |
| N5 | C4 | N4 | C5 | 179.6° | 180.0° |
| N5 | C4 | C3 | N3 | 0.7° | 0.0° |
| N5 | C4 | C3 | C1 | 179.5° | 180.0° |
| C4 | N5 | H11 | H12 | 120.0° | 180.0° |
| N4 | C4 | C3 | N3 | 179.3° | 180.0° |
| N4 | C4 | C3 | C1 | 0.5° | 0.0° |
| C4 | N4 | C5 | N2 | 0.9° | 0.0° |
| C4 | N4 | C5 | H1 | 179.1° | 179.9° |
| N4 | C4 | N5 | H11 | 0.0° | 0.0° |
| N4 | C4 | N5 | H12 | 120.0° | 180.0° |
| C3 | C4 | N4 | C5 | 0.4° | 0.0° |
| C4 | C3 | N3 | C1 | 178.9° | 180.0° |
| C4 | C3 | N3 | C2 | 179.3° | 179.8° |
| C4 | C3 | C1 | N2 | 0.9° | 0.0° |
| C4 | C3 | C1 | N1 | 179.4° | 180.0° |
| C3 | C4 | N5 | H11 | 180.0° | 180.0° |
| C3 | C4 | N5 | H12 | 60.0° | 0.0° |
| N4 | C5 | N2 | H1 | 180.0° | 179.9° |
| N4 | C5 | N2 | C1 | 0.5° | 0.0° |
| C3 | N3 | C2 | BR1 | 179.9° | 180.0° |
| C3 | N3 | C2 | N1 | 0.2° | 0.2° |
| N3 | C3 | C1 | N2 | 179.9° | 180.0° |
| N3 | C3 | C1 | N1 | 0.4° | 0.0° |
| C2 | N3 | C3 | C1 | 0.4° | 0.1° |
| N3 | C2 | BR1 | N1 | 179.7° | 179.8° |
| N3 | C2 | N1 | C1 | 0.1° | 0.2° |
| N3 | C2 | N1 | C6 | 178.5° | 179.7° |
| C3 | C1 | N2 | C5 | 0.4° | 0.0° |
| C3 | C1 | N1 | C2 | 0.3° | 0.2° |
| C3 | C1 | N2 | N1 | 179.5° | 180.0° |
| C3 | C1 | N1 | C6 | 178.0° | 179.8° |
| C5 | N2 | C1 | N1 | 179.9° | 179.9° |
| C8 | C7 | C6 | H3 | 120.0° | 119.9° |
| C8 | C7 | C6 | H4 | 120.0° | 119.9° |
| C7 | C8 | C9 | H7 | 119.8° | 119.9° |
| C7 | C8 | C9 | H8 | 119.7° | 119.9° |
| C8 | C7 | C6 | N1 | 110.4° | 177.6° |
| C8 | C7 | C6 | O1 | 14.9° | 57.6° |
| C7 | C8 | C9 | C10 | 46.4° | 57.0° |
| C8 | C7 | C6 | H2 | 132.2° | 62.4° |
| C8 | C7 | H3 | H4 | 120.0° | 120.2° |
| C7 | C8 | H7 | H8 | 120.7° | 120.3° |
| C7 | C8 | C9 | H9 | 73.5° | 62.9° |
| C7 | C8 | C9 | H10 | 166.2° | 176.9° |
| C7 | C6 | N1 | C2 | 100.2° | 75.0° |
| C7 | C6 | N1 | C1 | 78.0° | 105.0° |
| C6 | C7 | C8 | C9 | 65.9° | 57.0° |
| C7 | C6 | N1 | O1 | 120.1° | 119.9° |
| C7 | C6 | N1 | H2 | 117.2° | 120.0° |
| C7 | C6 | O1 | H2 | 116.7° | 119.9° |
| C7 | C6 | O1 | C10 | 55.4° | 61.1° |
| C6 | C7 | H3 | H4 | 120.0° | 120.2° |
| C6 | C7 | C8 | H7 | 174.4° | 62.9° |
| C6 | C7 | C8 | H8 | 53.9° | 176.8° |
| BR1 | C2 | N1 | C1 | 179.6° | 180.0° |
| BR1 | C2 | N1 | C6 | 1.8° | 0.1° |
| C2 | N1 | C1 | N2 | 179.9° | 179.9° |
| C2 | N1 | C1 | C6 | 178.4° | 179.9° |
| C2 | N1 | C6 | O1 | 139.7° | 44.9° |
| C2 | N1 | C6 | H2 | 17.0° | 165.0° |
| N2 | C1 | N1 | C6 | 1.5° | 0.2° |
| C1 | N2 | C5 | H1 | 179.5° | 179.9° |
| C1 | N1 | C6 | O1 | 42.1° | 135.0° |
| C1 | N1 | C6 | H2 | 164.9° | 14.9° |
| C8 | C9 | C10 | H9 | 119.8° | 119.9° |
| C8 | C9 | C10 | H10 | 119.8° | 119.9° |
| C8 | C9 | C10 | O1 | 17.6° | 57.6° |
| C9 | C8 | C7 | H3 | 174.2° | 176.9° |
| C9 | C8 | C7 | H4 | 54.1° | 62.9° |
| C8 | C9 | C10 | H5 | 102.1° | 62.4° |
| C8 | C9 | C10 | H6 | 137.2° | 177.6° |
| C9 | C8 | H7 | H8 | 120.8° | 120.1° |
| C8 | C9 | H9 | H10 | 120.5° | 120.2° |
| N1 | C6 | O1 | H2 | 122.4° | 120.1° |
| N1 | C6 | O1 | C10 | 176.3° | 178.9° |
| N1 | C6 | C7 | H3 | 9.5° | 62.5° |
| N1 | C6 | C7 | H4 | 129.6° | 57.7° |
| C6 | O1 | C10 | C9 | 75.2° | 61.1° |
| O1 | C6 | C7 | H3 | 134.8° | 177.5° |
| O1 | C6 | C7 | H4 | 105.1° | 62.3° |
| C6 | O1 | C10 | H5 | 44.4° | 58.8° |
| C6 | O1 | C10 | H6 | 165.2° | 178.8° |
| C9 | C10 | O1 | H5 | 119.6° | 120.0° |
| C9 | C10 | O1 | H6 | 119.6° | 120.0° |
| C9 | C10 | H5 | H6 | 121.1° | 120.0° |
| C10 | C9 | C8 | H7 | 166.1° | 63.0° |
| C10 | C9 | C8 | H8 | 73.4° | 176.9° |
| C10 | C9 | H9 | H10 | 120.6° | 120.2° |
| C10 | O1 | C6 | H2 | 61.3° | 58.8° |
| O1 | C10 | H5 | H6 | 121.1° | 120.1° |
| O1 | C10 | C9 | H9 | 137.4° | 62.3° |
| O1 | C10 | C9 | H10 | 102.2° | 177.5° |
| H2 | C6 | C7 | H3 | 107.8° | 57.5° |
| H2 | C6 | C7 | H4 | 12.2° | 177.7° |
| H3 | C7 | C8 | H7 | 54.4° | 57.0° |
| H3 | C7 | C8 | H8 | 66.1° | 63.3° |
| H4 | C7 | C8 | H7 | 65.6° | 177.2° |
| H4 | C7 | C8 | H8 | 173.9° | 56.9° |
| H5 | C10 | C9 | H9 | 17.7° | 177.7° |
| H5 | C10 | C9 | H10 | 138.1° | 57.5° |
| H6 | C10 | C9 | H9 | 103.0° | 57.7° |
| H6 | C10 | C9 | H10 | 17.4° | 62.4° |
| H7 | C8 | C9 | H9 | 46.3° | 177.1° |
| H7 | C8 | C9 | H10 | 74.1° | 57.0° |
| H8 | C8 | C9 | H9 | 166.8° | 56.9° |
| H8 | C8 | C9 | H10 | 46.5° | 63.2° |
