JX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C7 | C6 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.43Å | Aromatic |
| C | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | N | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.41Å | 1.35Å | Aromatic |
| N | N1 | sing | 1.28Å | 1.36Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.29Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C8 | C7 | 124.3° | 121.7° |
| C8 | N4 | C2 | 117.5° | 121.4° |
| N4 | C8 | H4 | 117.8° | 119.2° |
| C8 | C7 | C6 | 118.8° | 119.8° |
| C8 | C7 | H3 | 120.6° | 120.1° |
| C7 | C8 | H4 | 117.9° | 119.1° |
| N4 | C2 | C1 | 117.6° | 120.9° |
| N4 | C2 | C3 | 122.7° | 119.9° |
| O | C1 | C2 | 118.8° | 120.0° |
| O | C1 | C | 121.0° | 120.1° |
| C1 | O | H5 | 109.5° | 114.0° |
| C7 | C6 | C3 | 120.1° | 118.2° |
| C7 | C6 | H2 | 119.9° | 120.9° |
| C6 | C7 | H3 | 120.6° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.2° |
| C2 | C1 | C | 120.2° | 120.0° |
| C2 | C3 | C6 | 116.5° | 119.1° |
| C2 | C3 | C4 | 118.4° | 119.7° |
| C1 | C | C9 | 120.6° | 121.0° |
| C1 | C | H | 119.7° | 119.5° |
| C6 | C3 | C4 | 125.1° | 121.3° |
| C3 | C6 | H2 | 119.9° | 120.9° |
| C3 | C4 | C9 | 119.7° | 119.5° |
| C3 | C4 | C5 | 123.7° | 120.2° |
| C | C9 | C4 | 121.4° | 120.6° |
| C9 | C | H | 119.7° | 119.5° |
| C | C9 | H6 | 119.3° | 119.7° |
| C9 | C4 | C5 | 116.5° | 120.3° |
| C4 | C9 | H6 | 119.3° | 119.7° |
| C4 | C5 | N3 | 126.9° | 126.5° |
| C4 | C5 | N | 125.0° | 126.6° |
| N3 | C5 | N | 107.9° | 106.9° |
| C5 | N3 | N2 | 108.9° | 105.1° |
| C5 | N3 | H1 | 125.5° | 127.5° |
| C5 | N | N1 | 106.2° | 110.5° |
| N3 | N2 | N1 | 106.2° | 106.9° |
| N2 | N3 | H1 | 125.5° | 127.4° |
| N | N1 | N2 | 110.7° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C8 | C7 | H4 | 180.0° | 179.9° |
| N4 | C8 | C7 | C6 | 1.2° | 0.1° |
| C8 | N4 | C2 | C1 | 177.8° | 179.5° |
| C8 | N4 | C2 | C3 | 1.2° | 0.0° |
| N4 | C8 | C7 | H3 | 178.9° | 180.0° |
| C7 | C8 | N4 | C2 | 0.4° | 0.1° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C3 | 0.3° | 0.1° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| N4 | C2 | C1 | O | 3.9° | 0.2° |
| N4 | C2 | C1 | C3 | 179.0° | 179.5° |
| N4 | C2 | C1 | C | 178.4° | 179.7° |
| N4 | C2 | C3 | C6 | 1.9° | 0.0° |
| N4 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | N4 | C8 | H4 | 179.6° | 180.0° |
| O | C1 | C2 | C | 177.7° | 179.5° |
| O | C1 | C2 | C3 | 175.1° | 179.8° |
| O | C1 | C | C9 | 176.0° | 180.0° |
| O | C1 | C | H | 4.0° | 0.0° |
| C7 | C6 | C3 | C2 | 1.1° | 0.0° |
| C7 | C6 | C3 | H2 | 180.0° | 179.9° |
| C7 | C6 | C3 | C4 | 179.5° | 180.0° |
| C6 | C7 | C8 | H4 | 178.8° | 180.0° |
| C1 | C2 | C3 | C6 | 177.1° | 179.5° |
| C1 | C2 | C3 | C4 | 1.4° | 0.5° |
| C2 | C1 | C | C9 | 1.7° | 0.5° |
| C2 | C1 | C | H | 178.4° | 179.5° |
| C2 | C1 | O | H5 | 180.0° | 90.6° |
| C3 | C2 | C1 | C | 2.5° | 0.8° |
| C2 | C3 | C6 | C4 | 178.4° | 180.0° |
| C2 | C3 | C4 | C9 | 0.6° | 0.1° |
| C2 | C3 | C4 | C5 | 176.6° | 179.8° |
| C2 | C3 | C6 | H2 | 179.0° | 179.9° |
| C1 | C | C9 | H | 180.0° | 180.0° |
| C1 | C | C9 | C4 | 0.3° | 0.0° |
| C | C1 | O | H5 | 2.4° | 90.0° |
| C1 | C | C9 | H6 | 179.6° | 180.0° |
| C6 | C3 | C4 | C9 | 178.9° | 180.0° |
| C6 | C3 | C4 | C5 | 1.8° | 0.3° |
| C3 | C6 | C7 | H3 | 179.7° | 180.0° |
| C3 | C4 | C9 | C | 1.5° | 0.3° |
| C3 | C4 | C9 | C5 | 177.3° | 179.7° |
| C3 | C4 | C5 | N3 | 41.8° | 179.7° |
| C3 | C4 | C5 | N | 142.9° | 0.3° |
| C4 | C3 | C6 | H2 | 0.6° | 0.1° |
| C3 | C4 | C9 | H6 | 178.5° | 179.7° |
| C | C9 | C4 | H6 | 180.0° | 180.0° |
| C | C9 | C4 | C5 | 175.9° | 180.0° |
| C9 | C4 | C5 | N3 | 141.0° | 0.0° |
| C9 | C4 | C5 | N | 34.3° | 180.0° |
| C4 | C9 | C | H | 179.6° | 180.0° |
| C4 | C5 | N3 | N | 176.0° | 180.0° |
| C4 | C5 | N3 | N2 | 174.7° | 180.0° |
| C4 | C5 | N | N1 | 175.1° | 180.0° |
| C4 | C5 | N3 | H1 | 5.3° | 0.0° |
| C5 | C4 | C9 | H6 | 4.1° | 0.0° |
| C5 | N3 | N2 | H1 | 180.0° | 180.0° |
| N3 | C5 | N | N1 | 1.0° | 0.0° |
| C5 | N3 | N2 | N1 | 1.2° | 0.0° |
| N | C5 | N3 | N2 | 1.4° | 0.0° |
| C5 | N | N1 | N2 | 0.3° | 0.1° |
| N | C5 | N3 | H1 | 178.7° | 180.0° |
| N3 | N2 | N1 | N | 0.5° | 0.0° |
| N1 | N2 | N3 | H1 | 178.9° | 180.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 1.1° | 0.0° |
| H | C | C9 | H6 | 0.4° | 0.0° |
