HJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | N3 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N4 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H5 | sing | 1.01Å | 1.00Å | |
| N4 | H6 | sing | 1.01Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 105.7° | 109.3° |
| N2 | C1 | C2 | 109.6° | 108.0° |
| N2 | C1 | H10 | 125.2° | 126.0° |
| N2 | C3 | N1 | 111.5° | 108.7° |
| N2 | C3 | H11 | 124.2° | 125.7° |
| C1 | C2 | N1 | 105.6° | 106.8° |
| C1 | C2 | C4 | 131.6° | 126.6° |
| C2 | C1 | H10 | 125.2° | 126.0° |
| C3 | N1 | C2 | 107.6° | 107.3° |
| C3 | N1 | H1 | 126.2° | 126.4° |
| N1 | C3 | H11 | 124.2° | 125.7° |
| O1 | C6 | C7 | 121.1° | 120.0° |
| O1 | C6 | N3 | 121.9° | 120.0° |
| N1 | C2 | C4 | 122.8° | 126.6° |
| C2 | N1 | H1 | 126.2° | 126.4° |
| C2 | C4 | C5 | 111.5° | 109.5° |
| C2 | C4 | H3 | 108.9° | 109.5° |
| C2 | C4 | H4 | 109.0° | 109.5° |
| C7 | C6 | N3 | 117.0° | 120.0° |
| C6 | C7 | C8 | 112.5° | 109.4° |
| C6 | C7 | H12 | 108.7° | 109.5° |
| C6 | C7 | H13 | 108.7° | 109.4° |
| C6 | N3 | C5 | 122.4° | 120.0° |
| C6 | N3 | H2 | 118.8° | 120.0° |
| C4 | C5 | N3 | 112.9° | 109.5° |
| C5 | C4 | H3 | 109.0° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | H8 | 108.6° | 109.5° |
| C4 | C5 | H9 | 108.6° | 109.4° |
| C5 | N3 | H2 | 118.8° | 120.1° |
| N3 | C5 | H8 | 108.6° | 109.5° |
| N3 | C5 | H9 | 108.6° | 109.5° |
| C7 | C8 | N4 | 112.5° | 109.4° |
| C8 | C7 | H12 | 108.7° | 109.5° |
| C8 | C7 | H13 | 108.7° | 109.5° |
| C7 | C8 | H14 | 108.7° | 109.5° |
| C7 | C8 | H15 | 108.7° | 109.5° |
| C8 | N4 | H5 | 109.5° | 111.1° |
| C8 | N4 | H6 | 109.5° | 111.0° |
| N4 | C8 | H14 | 108.7° | 109.5° |
| N4 | C8 | H15 | 108.7° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | N4 | H6 | 109.4° | 111.0° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C2 | H10 | 180.0° | 180.0° |
| C1 | N2 | C3 | N1 | 0.1° | 0.5° |
| N2 | C1 | C2 | N1 | 0.6° | 0.0° |
| N2 | C1 | C2 | C4 | 179.5° | 180.0° |
| C1 | N2 | C3 | H11 | 179.9° | 179.7° |
| C3 | N2 | C1 | C2 | 0.4° | 0.3° |
| N2 | C3 | N1 | H11 | 180.0° | 179.8° |
| N2 | C3 | N1 | C2 | 0.3° | 0.4° |
| N2 | C3 | N1 | H1 | 179.7° | 179.8° |
| C3 | N2 | C1 | H10 | 179.6° | 179.8° |
| C1 | C2 | N1 | C3 | 0.6° | 0.3° |
| C1 | C2 | N1 | C4 | 179.0° | 180.0° |
| C1 | C2 | C4 | C5 | 90.7° | 85.0° |
| C1 | C2 | N1 | H1 | 179.5° | 180.0° |
| C1 | C2 | C4 | H3 | 29.5° | 35.1° |
| C1 | C2 | C4 | H4 | 149.0° | 155.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C4 | 179.6° | 179.7° |
| O1 | C6 | C7 | N3 | 178.6° | 180.0° |
| O1 | C6 | N3 | C5 | 5.4° | 0.0° |
| O1 | C6 | C7 | C8 | 62.4° | 0.0° |
| O1 | C6 | N3 | H2 | 174.6° | 180.0° |
| O1 | C6 | C7 | H12 | 58.1° | 120.0° |
| O1 | C6 | C7 | H13 | 177.2° | 120.0° |
| N1 | C2 | C4 | C5 | 88.0° | 95.0° |
| N1 | C2 | C4 | H3 | 151.7° | 145.0° |
| N1 | C2 | C4 | H4 | 32.3° | 25.0° |
| N1 | C2 | C1 | H10 | 179.4° | 180.0° |
| C2 | N1 | C3 | H11 | 179.7° | 179.7° |
| C2 | C4 | C5 | H3 | 120.3° | 120.0° |
| C2 | C4 | C5 | H4 | 120.3° | 120.0° |
| C2 | C4 | C5 | N3 | 158.1° | 180.0° |
| C4 | C2 | N1 | H1 | 0.4° | 0.0° |
| C2 | C4 | H3 | H4 | 119.1° | 120.0° |
| C2 | C4 | C5 | H8 | 81.4° | 60.0° |
| C2 | C4 | C5 | H9 | 37.6° | 60.0° |
| C4 | C2 | C1 | H10 | 0.5° | 0.0° |
| C7 | C6 | N3 | C5 | 173.2° | 180.0° |
| C6 | C7 | C8 | H12 | 120.5° | 120.0° |
| C6 | C7 | C8 | H13 | 120.4° | 120.0° |
| C6 | C7 | C8 | N4 | 174.7° | 180.0° |
| C7 | C6 | N3 | H2 | 6.8° | 0.0° |
| C6 | C7 | H12 | H13 | 118.6° | 120.0° |
| C6 | C7 | C8 | H14 | 54.2° | 60.0° |
| C6 | C7 | C8 | H15 | 64.9° | 60.1° |
| C6 | N3 | C5 | C4 | 161.7° | 180.0° |
| C6 | N3 | C5 | H2 | 180.0° | 179.9° |
| N3 | C6 | C7 | C8 | 119.0° | 180.0° |
| C6 | N3 | C5 | H8 | 77.8° | 59.9° |
| C6 | N3 | C5 | H9 | 41.1° | 60.0° |
| N3 | C6 | C7 | H12 | 120.5° | 60.0° |
| N3 | C6 | C7 | H13 | 1.4° | 60.0° |
| C4 | C5 | N3 | H8 | 120.5° | 120.1° |
| C4 | C5 | N3 | H9 | 120.5° | 120.0° |
| C4 | C5 | N3 | H2 | 18.4° | 0.0° |
| C5 | C4 | H3 | H4 | 119.1° | 120.0° |
| C4 | C5 | H8 | H9 | 118.4° | 119.9° |
| N3 | C5 | C4 | H3 | 37.8° | 60.0° |
| N3 | C5 | C4 | H4 | 81.6° | 60.0° |
| N3 | C5 | H8 | H9 | 118.4° | 120.0° |
| C7 | C8 | N4 | H14 | 120.5° | 120.0° |
| C7 | C8 | N4 | H15 | 120.4° | 119.9° |
| C7 | C8 | N4 | H5 | 180.0° | 56.0° |
| C7 | C8 | N4 | H6 | 60.0° | 180.0° |
| C8 | C7 | H12 | H13 | 118.6° | 120.1° |
| C7 | C8 | H14 | H15 | 118.6° | 120.0° |
| C8 | N4 | H5 | H6 | 120.0° | 124.0° |
| N4 | C8 | C7 | H12 | 64.8° | 60.1° |
| N4 | C8 | C7 | H13 | 54.2° | 60.0° |
| N4 | C8 | H14 | H15 | 118.6° | 120.0° |
| H1 | N1 | C3 | H11 | 0.3° | 0.0° |
| H2 | N3 | C5 | H8 | 102.2° | 120.0° |
| H2 | N3 | C5 | H9 | 138.9° | 120.0° |
| H3 | C4 | C5 | H8 | 158.3° | 60.1° |
| H3 | C4 | C5 | H9 | 82.7° | 180.0° |
| H4 | C4 | C5 | H8 | 38.9° | 180.0° |
| H4 | C4 | C5 | H9 | 157.9° | 60.0° |
| H5 | N4 | C8 | H14 | 59.5° | 176.1° |
| H5 | N4 | C8 | H15 | 59.6° | 63.9° |
| H6 | N4 | C8 | H14 | 179.5° | 60.0° |
| H6 | N4 | C8 | H15 | 60.4° | 60.1° |
| H12 | C7 | C8 | H14 | 174.7° | 60.0° |
| H12 | C7 | C8 | H15 | 55.6° | 180.0° |
| H13 | C7 | C8 | H14 | 66.2° | 180.0° |
| H13 | C7 | C8 | H15 | 174.7° | 59.9° |
