JXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | N1 | doub | 1.12Å | 1.14Å | |
| N1 | N2 | doub | 1.12Å | 1.25Å | |
| N2 | C | sing | 1.47Å | 1.48Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N5 | C6 | sing | 1.38Å | 1.34Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | C4 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | BR | sing | 1.89Å | 1.86Å | |
| C4 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C3 | sing | 1.46Å | 1.47Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| 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) |
| N | N1 | N2 | 168.4° | 179.9° |
| N1 | N2 | C | 119.8° | 120.0° |
| N2 | C | C1 | 111.3° | 109.5° |
| N2 | C | H2 | 109.0° | 109.4° |
| N2 | C | H3 | 109.0° | 109.5° |
| C | C1 | C2 | 113.1° | 109.5° |
| C1 | C | H2 | 109.0° | 109.5° |
| C1 | C | H3 | 109.0° | 109.5° |
| C | C1 | H4 | 108.5° | 109.5° |
| C | C1 | H5 | 108.6° | 109.5° |
| N5 | C6 | N6 | 118.5° | 120.8° |
| N5 | C6 | C5 | 124.0° | 120.8° |
| C6 | N5 | H11 | 109.5° | 120.0° |
| C6 | N5 | H12 | 109.5° | 120.0° |
| C1 | C2 | C3 | 113.4° | 109.5° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| C2 | C1 | H5 | 108.6° | 109.5° |
| C1 | C2 | H6 | 108.5° | 109.4° |
| C1 | C2 | H7 | 108.5° | 109.5° |
| N6 | C6 | C5 | 117.4° | 118.4° |
| C6 | N6 | C7 | 118.8° | 121.2° |
| C6 | C5 | N4 | 131.9° | 134.6° |
| C6 | C5 | C8 | 117.1° | 118.2° |
| N6 | C7 | N7 | 128.8° | 122.5° |
| N6 | C7 | H10 | 115.6° | 118.8° |
| C5 | N4 | C4 | 103.4° | 109.4° |
| N4 | C5 | C8 | 111.0° | 107.1° |
| N4 | C4 | BR | 123.6° | 125.0° |
| N4 | C4 | N3 | 114.8° | 110.0° |
| C5 | C8 | N7 | 126.9° | 119.1° |
| C5 | C8 | N3 | 105.8° | 106.0° |
| C7 | N7 | C8 | 110.9° | 120.6° |
| N7 | C7 | H10 | 115.6° | 118.7° |
| C2 | C3 | N3 | 112.9° | 109.5° |
| C3 | C2 | H6 | 108.5° | 109.4° |
| C3 | C2 | H7 | 108.5° | 109.5° |
| C2 | C3 | H8 | 108.6° | 109.5° |
| C2 | C3 | H9 | 108.6° | 109.5° |
| BR | C4 | N3 | 121.6° | 125.0° |
| C4 | N3 | C8 | 104.9° | 107.4° |
| C4 | N3 | C3 | 127.0° | 126.4° |
| N7 | C8 | N3 | 127.3° | 134.9° |
| C8 | N3 | C3 | 127.6° | 126.2° |
| N3 | C3 | H8 | 108.6° | 109.4° |
| N3 | C3 | H9 | 108.6° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H11 | N5 | H12 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | N2 | C | 179.7° | 156.8° |
| N1 | N2 | C | C1 | 179.8° | 120.0° |
| N1 | N2 | C | H2 | 59.5° | 0.0° |
| N1 | N2 | C | H3 | 59.9° | 120.0° |
| N2 | C | C1 | H2 | 120.3° | 120.0° |
| N2 | C | C1 | H3 | 120.2° | 120.0° |
| N2 | C | C1 | C2 | 174.1° | 180.0° |
| N2 | C | H2 | H3 | 119.2° | 119.9° |
| N2 | C | C1 | H4 | 53.6° | 60.0° |
| N2 | C | C1 | H5 | 65.3° | 60.0° |
| C | C1 | C2 | H4 | 120.5° | 120.0° |
| C | C1 | C2 | H5 | 120.6° | 120.1° |
| C | C1 | C2 | C3 | 176.8° | 180.0° |
| C1 | C | H2 | H3 | 119.2° | 120.0° |
| C | C1 | H4 | H5 | 118.3° | 120.0° |
| C | C1 | C2 | H6 | 62.6° | 60.0° |
| C | C1 | C2 | H7 | 56.3° | 59.9° |
| N5 | C6 | N6 | C5 | 179.9° | 180.0° |
| N5 | C6 | N6 | C7 | 179.9° | 180.0° |
| N5 | C6 | C5 | N4 | 0.4° | 0.0° |
| N5 | C6 | C5 | C8 | 179.8° | 179.9° |
| C6 | N5 | H11 | H12 | 120.0° | 180.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | H7 | 120.6° | 120.0° |
| C1 | C2 | C3 | N3 | 71.1° | 180.0° |
| C2 | C1 | C | H2 | 65.6° | 60.0° |
| C2 | C1 | C | H3 | 53.9° | 60.0° |
| C2 | C1 | H4 | H5 | 118.4° | 119.9° |
| C1 | C2 | H6 | H7 | 118.2° | 120.0° |
| C1 | C2 | C3 | H8 | 168.4° | 60.0° |
| C1 | C2 | C3 | H9 | 49.4° | 60.0° |
| N6 | C6 | C5 | N4 | 179.8° | 180.0° |
| N6 | C6 | C5 | C8 | 0.0° | 0.0° |
| C6 | N6 | C7 | N7 | 0.1° | 0.0° |
| C6 | N6 | C7 | H10 | 179.9° | 179.9° |
| N6 | C6 | N5 | H11 | 0.0° | 0.0° |
| N6 | C6 | N5 | H12 | 120.0° | 180.0° |
| C5 | C6 | N6 | C7 | 0.0° | 0.0° |
| C6 | C5 | N4 | C8 | 179.8° | 180.0° |
| C6 | C5 | N4 | C4 | 179.8° | 179.9° |
| C6 | C5 | C8 | N7 | 0.0° | 0.1° |
| C6 | C5 | C8 | N3 | 179.9° | 180.0° |
| C5 | C6 | N5 | H11 | 179.8° | 180.0° |
| C5 | C6 | N5 | H12 | 59.8° | 0.0° |
| N6 | C7 | N7 | H10 | 180.0° | 179.9° |
| N6 | C7 | N7 | C8 | 0.1° | 0.1° |
| C5 | N4 | C4 | BR | 179.5° | 180.0° |
| C5 | N4 | C4 | N3 | 0.1° | 0.2° |
| N4 | C5 | C8 | N7 | 179.8° | 180.0° |
| N4 | C5 | C8 | N3 | 0.1° | 0.0° |
| C4 | N4 | C5 | C8 | 0.0° | 0.1° |
| N4 | C4 | BR | N3 | 179.6° | 179.7° |
| N4 | C4 | N3 | C8 | 0.1° | 0.2° |
| N4 | C4 | N3 | C3 | 172.5° | 179.8° |
| C5 | C8 | N7 | C7 | 0.0° | 0.1° |
| C5 | C8 | N3 | C4 | 0.1° | 0.2° |
| C5 | C8 | N7 | N3 | 179.9° | 179.9° |
| C5 | C8 | N3 | C3 | 172.4° | 179.9° |
| C7 | N7 | C8 | N3 | 179.9° | 180.0° |
| C2 | C3 | N3 | C4 | 72.8° | 90.0° |
| C2 | C3 | N3 | C8 | 98.2° | 90.1° |
| C2 | C3 | N3 | H8 | 120.5° | 120.0° |
| C2 | C3 | N3 | H9 | 120.5° | 120.1° |
| C3 | C2 | C1 | H4 | 56.3° | 60.0° |
| C3 | C2 | C1 | H5 | 62.6° | 59.9° |
| C3 | C2 | H6 | H7 | 118.3° | 120.0° |
| C2 | C3 | H8 | H9 | 118.4° | 120.0° |
| BR | C4 | N3 | C8 | 179.5° | 180.0° |
| BR | C4 | N3 | C3 | 7.9° | 0.0° |
| C4 | N3 | C8 | N7 | 179.8° | 179.9° |
| C4 | N3 | C8 | C3 | 172.6° | 180.0° |
| C4 | N3 | C3 | H8 | 47.7° | 30.0° |
| C4 | N3 | C3 | H9 | 166.7° | 150.0° |
| N7 | C8 | N3 | C3 | 7.7° | 0.0° |
| C8 | N7 | C7 | H10 | 180.0° | 180.0° |
| C8 | N3 | C3 | H8 | 141.3° | 150.0° |
| C8 | N3 | C3 | H9 | 22.3° | 30.0° |
| N3 | C3 | C2 | H6 | 49.5° | 60.1° |
| N3 | C3 | C2 | H7 | 168.4° | 59.9° |
| N3 | C3 | H8 | H9 | 118.4° | 120.0° |
| H2 | C | C1 | H4 | 173.8° | 60.0° |
| H2 | C | C1 | H5 | 55.0° | 180.0° |
| H3 | C | C1 | H4 | 66.7° | 180.0° |
| H3 | C | C1 | H5 | 174.4° | 60.0° |
| H4 | C1 | C2 | H6 | 176.9° | 180.0° |
| H4 | C1 | C2 | H7 | 64.3° | 60.1° |
| H5 | C1 | C2 | H6 | 58.0° | 60.0° |
| H5 | C1 | C2 | H7 | 176.8° | 180.0° |
| H6 | C2 | C3 | H8 | 71.0° | 180.0° |
| H6 | C2 | C3 | H9 | 170.0° | 60.0° |
| H7 | C2 | C3 | H8 | 47.9° | 60.0° |
| H7 | C2 | C3 | H9 | 71.1° | 180.0° |
