HJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | doub | 1.29Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O3 | sing | 1.36Å | 1.34Å | |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.46Å | 1.47Å | |
| N3 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| N4 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.34Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H2 | sing | 1.01Å | 1.00Å | |
| N4 | H3 | sing | 1.01Å | 1.00Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 107.8° | 109.0° |
| N1 | N2 | N3 | 105.6° | 110.4° |
| N1 | C5 | O3 | 122.3° | 126.8° |
| N1 | C5 | C4 | 112.3° | 106.5° |
| N2 | N3 | C6 | 121.3° | 125.9° |
| N2 | N3 | C4 | 113.0° | 108.1° |
| C7 | C6 | N3 | 115.6° | 109.5° |
| C7 | C6 | H5 | 107.9° | 109.5° |
| C7 | C6 | H6 | 107.9° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| O3 | C5 | C4 | 125.3° | 126.8° |
| C5 | O3 | H4 | 109.5° | 114.0° |
| C5 | C4 | N3 | 101.2° | 106.0° |
| C5 | C4 | C3 | 132.8° | 127.0° |
| C6 | N3 | C4 | 125.7° | 125.9° |
| N3 | C6 | H5 | 107.9° | 109.5° |
| N3 | C6 | H6 | 107.9° | 109.5° |
| N3 | C4 | C3 | 125.9° | 127.0° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C4 | C3 | H12 | 108.5° | 109.5° |
| C4 | C3 | H11 | 108.5° | 109.5° |
| C3 | C2 | N4 | 109.1° | 109.5° |
| C3 | C2 | C1 | 112.9° | 109.5° |
| C3 | C2 | H10 | 107.1° | 109.5° |
| C2 | C3 | H12 | 108.5° | 109.4° |
| C2 | C3 | H11 | 108.5° | 109.5° |
| N4 | C2 | C1 | 112.4° | 109.4° |
| N4 | C2 | H10 | 107.8° | 109.5° |
| C2 | N4 | H2 | 109.5° | 111.0° |
| C2 | N4 | H3 | 109.5° | 111.0° |
| C2 | C1 | O1 | 120.2° | 120.0° |
| C2 | C1 | O2 | 112.9° | 120.0° |
| C1 | C2 | H10 | 107.3° | 109.4° |
| O1 | C1 | O2 | 126.8° | 119.9° |
| C1 | O2 | H13 | 109.5° | 117.1° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H9 | C7 | H7 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H12 | C3 | H11 | 109.5° | 109.5° |
| H2 | N4 | H3 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C5 | O3 | 178.7° | 179.9° |
| N2 | N1 | C5 | C4 | 2.5° | 0.1° |
| N1 | N2 | N3 | C6 | 178.4° | 180.0° |
| N1 | N2 | N3 | C4 | 1.5° | 0.0° |
| C5 | N1 | N2 | N3 | 0.6° | 0.0° |
| N1 | C5 | O3 | C4 | 175.7° | 180.0° |
| N1 | C5 | C4 | N3 | 3.2° | 0.1° |
| N1 | C5 | C4 | C3 | 178.9° | 180.0° |
| N1 | C5 | O3 | H4 | 0.0° | 90.0° |
| N2 | N3 | C6 | C7 | 20.8° | 90.0° |
| N2 | N3 | C4 | C5 | 2.8° | 0.0° |
| N2 | N3 | C6 | C4 | 179.8° | 179.9° |
| N2 | N3 | C4 | C3 | 178.9° | 180.0° |
| N2 | N3 | C6 | H5 | 141.7° | 30.0° |
| N2 | N3 | C6 | H6 | 100.1° | 150.0° |
| C7 | C6 | N3 | H5 | 120.9° | 120.0° |
| C7 | C6 | N3 | H6 | 120.9° | 120.0° |
| C7 | C6 | N3 | C4 | 159.3° | 89.9° |
| C7 | C6 | H5 | H6 | 117.2° | 120.0° |
| C6 | C7 | H9 | H7 | 120.0° | 120.0° |
| C6 | C7 | H9 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| O3 | C5 | C4 | N3 | 179.3° | 179.9° |
| O3 | C5 | C4 | C3 | 5.0° | 0.0° |
| C5 | C4 | N3 | C6 | 177.1° | 180.0° |
| C5 | C4 | N3 | C3 | 176.1° | 180.0° |
| C5 | C4 | C3 | C2 | 78.3° | 90.0° |
| C5 | C4 | C3 | H12 | 42.3° | 30.0° |
| C5 | C4 | C3 | H11 | 161.2° | 150.0° |
| C4 | C5 | O3 | H4 | 175.7° | 90.0° |
| C6 | N3 | C4 | C3 | 0.9° | 0.1° |
| N3 | C6 | H5 | H6 | 117.2° | 120.0° |
| N3 | C6 | C7 | H9 | 180.0° | 60.0° |
| N3 | C6 | C7 | H7 | 60.0° | 60.0° |
| N3 | C6 | C7 | H8 | 60.0° | 180.0° |
| N3 | C4 | C3 | C2 | 96.6° | 90.0° |
| C4 | N3 | C6 | H5 | 38.5° | 150.0° |
| C4 | N3 | C6 | H6 | 79.8° | 30.1° |
| N3 | C4 | C3 | H12 | 142.9° | 150.1° |
| N3 | C4 | C3 | H11 | 24.0° | 30.0° |
| C4 | C3 | C2 | H12 | 120.6° | 120.0° |
| C4 | C3 | C2 | H11 | 120.5° | 120.0° |
| C4 | C3 | C2 | N4 | 69.5° | 65.0° |
| C4 | C3 | C2 | C1 | 164.8° | 175.0° |
| C4 | C3 | C2 | H10 | 46.9° | 55.0° |
| C4 | C3 | H12 | H11 | 118.2° | 120.0° |
| C3 | C2 | N4 | C1 | 126.0° | 120.0° |
| C3 | C2 | N4 | H10 | 116.0° | 120.1° |
| C3 | C2 | C1 | H10 | 117.8° | 120.1° |
| C3 | C2 | C1 | O1 | 56.9° | 99.9° |
| C3 | C2 | C1 | O2 | 125.9° | 80.0° |
| C2 | C3 | H12 | H11 | 118.2° | 120.0° |
| C3 | C2 | N4 | H2 | 180.0° | 176.1° |
| C3 | C2 | N4 | H3 | 60.0° | 60.0° |
| N4 | C2 | C1 | H10 | 118.3° | 120.0° |
| N4 | C2 | C1 | O1 | 179.2° | 20.1° |
| N4 | C2 | C1 | O2 | 2.0° | 160.0° |
| N4 | C2 | C3 | H12 | 169.9° | 175.0° |
| N4 | C2 | C3 | H11 | 51.0° | 55.0° |
| C2 | N4 | H2 | H3 | 120.0° | 123.9° |
| C2 | C1 | O1 | O2 | 176.8° | 179.9° |
| C1 | C2 | C3 | H12 | 44.2° | 55.0° |
| C1 | C2 | C3 | H11 | 74.7° | 65.0° |
| C1 | C2 | N4 | H2 | 54.0° | 63.9° |
| C1 | C2 | N4 | H3 | 66.0° | 60.0° |
| C2 | C1 | O2 | H13 | 177.0° | 180.0° |
| O1 | C1 | C2 | H10 | 60.9° | 140.0° |
| O1 | C1 | O2 | H13 | 0.0° | 0.0° |
| O2 | C1 | C2 | H10 | 116.3° | 40.1° |
| H5 | C6 | C7 | H9 | 59.1° | 180.0° |
| H5 | C6 | C7 | H7 | 60.9° | 60.0° |
| H5 | C6 | C7 | H8 | 179.1° | 60.0° |
| H6 | C6 | C7 | H9 | 59.1° | 60.0° |
| H6 | C6 | C7 | H7 | 179.1° | 180.0° |
| H6 | C6 | C7 | H8 | 60.9° | 59.9° |
| H9 | C7 | H7 | H8 | 119.9° | 120.0° |
| H10 | C2 | C3 | H12 | 73.7° | 65.0° |
| H10 | C2 | C3 | H11 | 167.4° | 175.0° |
| H10 | C2 | N4 | H2 | 64.0° | 56.0° |
| H10 | C2 | N4 | H3 | 176.0° | 179.9° |
