JYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| N5 | C4 | sing | 1.38Å | 1.33Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.40Å | Aromatic |
| N3 | C3 | sing | 1.36Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.33Å | Aromatic |
| C3 | C1 | doub | 1.41Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.90Å | |
| C2 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| N1 | C6 | sing | 1.47Å | 1.49Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C8 | 109.3° | 109.5° |
| O1 | C9 | H8 | 109.5° | 109.5° |
| O1 | C9 | H9 | 109.5° | 109.5° |
| C9 | O1 | H12 | 109.5° | 114.0° |
| N5 | C4 | N4 | 121.7° | 120.7° |
| N5 | C4 | C3 | 116.7° | 120.8° |
| C4 | N5 | H10 | 109.5° | 120.1° |
| C4 | N5 | H11 | 109.5° | 120.0° |
| C9 | C8 | C7 | 110.6° | 109.5° |
| C9 | C8 | H6 | 109.2° | 109.4° |
| C9 | C8 | H7 | 109.2° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C7 | C6 | 110.5° | 109.4° |
| C8 | C7 | H4 | 109.2° | 109.4° |
| C8 | C7 | H5 | 109.2° | 109.5° |
| C7 | C8 | H6 | 109.2° | 109.5° |
| C7 | C8 | H7 | 109.2° | 109.5° |
| N4 | C4 | C3 | 121.6° | 118.5° |
| C4 | N4 | C5 | 119.0° | 121.1° |
| C4 | C3 | N3 | 131.2° | 134.7° |
| C4 | C3 | C1 | 120.7° | 118.2° |
| N4 | C5 | N2 | 118.3° | 122.5° |
| N4 | C5 | H1 | 120.8° | 118.7° |
| C3 | N3 | C2 | 107.0° | 109.4° |
| N3 | C3 | C1 | 108.1° | 107.1° |
| N3 | C2 | BR1 | 124.0° | 125.1° |
| N3 | C2 | N1 | 109.8° | 109.9° |
| C3 | C1 | N2 | 120.9° | 119.0° |
| C3 | C1 | N1 | 108.4° | 106.0° |
| C5 | N2 | C1 | 119.5° | 120.7° |
| N2 | C5 | H1 | 120.9° | 118.8° |
| BR1 | C2 | N1 | 126.2° | 125.0° |
| C2 | N1 | C1 | 106.7° | 107.5° |
| C2 | N1 | C6 | 131.4° | 126.3° |
| N2 | C1 | N1 | 130.7° | 135.0° |
| C1 | N1 | C6 | 121.9° | 126.2° |
| C7 | C6 | N1 | 112.4° | 109.4° |
| C7 | C6 | H2 | 108.7° | 109.5° |
| C7 | C6 | H3 | 108.7° | 109.5° |
| C6 | C7 | H4 | 109.2° | 109.5° |
| C6 | C7 | H5 | 109.2° | 109.5° |
| N1 | C6 | H2 | 108.7° | 109.4° |
| N1 | C6 | H3 | 108.7° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H10 | N5 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C8 | H8 | 120.0° | 120.0° |
| O1 | C9 | C8 | H9 | 120.0° | 120.0° |
| O1 | C9 | C8 | C7 | 179.9° | 180.0° |
| O1 | C9 | C8 | H6 | 59.8° | 60.0° |
| O1 | C9 | C8 | H7 | 59.9° | 60.0° |
| O1 | C9 | H8 | H9 | 120.1° | 120.0° |
| N5 | C4 | N4 | C3 | 179.8° | 179.9° |
| N5 | C4 | N4 | C5 | 180.0° | 179.9° |
| N5 | C4 | C3 | N3 | 0.1° | 0.1° |
| N5 | C4 | C3 | C1 | 179.9° | 180.0° |
| C4 | N5 | H10 | H11 | 120.0° | 179.9° |
| C9 | C8 | C7 | H6 | 120.2° | 120.0° |
| C9 | C8 | C7 | H7 | 120.2° | 120.0° |
| C9 | C8 | C7 | C6 | 60.3° | 180.0° |
| C9 | C8 | C7 | H4 | 179.6° | 60.0° |
| C9 | C8 | C7 | H5 | 59.9° | 60.0° |
| C9 | C8 | H6 | H7 | 119.5° | 120.0° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C8 | C9 | O1 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 120.2° | 119.9° |
| C8 | C7 | C6 | H5 | 120.1° | 120.0° |
| C8 | C7 | C6 | N1 | 59.6° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 60.0° |
| C8 | C7 | C6 | H3 | 60.9° | 60.1° |
| C8 | C7 | H4 | H5 | 119.5° | 120.0° |
| C7 | C8 | H6 | H7 | 119.5° | 120.0° |
| C7 | C8 | C9 | H8 | 60.1° | 60.0° |
| C7 | C8 | C9 | H9 | 60.0° | 59.9° |
| N4 | C4 | C3 | N3 | 179.9° | 180.0° |
| N4 | C4 | C3 | C1 | 0.1° | 0.1° |
| C4 | N4 | C5 | N2 | 0.3° | 0.0° |
| C4 | N4 | C5 | H1 | 179.7° | 179.9° |
| N4 | C4 | N5 | H10 | 0.0° | 0.1° |
| N4 | C4 | N5 | H11 | 120.0° | 180.0° |
| C3 | C4 | N4 | C5 | 0.2° | 0.1° |
| C4 | C3 | N3 | C1 | 180.0° | 179.9° |
| C4 | C3 | N3 | C2 | 179.9° | 179.8° |
| C4 | C3 | C1 | N2 | 0.1° | 0.1° |
| C4 | C3 | C1 | N1 | 179.8° | 180.0° |
| C3 | C4 | N5 | H10 | 179.8° | 180.0° |
| C3 | C4 | N5 | H11 | 60.2° | 0.1° |
| N4 | C5 | N2 | H1 | 180.0° | 179.9° |
| N4 | C5 | N2 | C1 | 0.2° | 0.0° |
| C3 | N3 | C2 | BR1 | 180.0° | 180.0° |
| C3 | N3 | C2 | N1 | 0.1° | 0.3° |
| N3 | C3 | C1 | N2 | 179.9° | 180.0° |
| N3 | C3 | C1 | N1 | 0.2° | 0.0° |
| C2 | N3 | C3 | C1 | 0.1° | 0.1° |
| N3 | C2 | BR1 | N1 | 179.9° | 179.7° |
| N3 | C2 | N1 | C1 | 0.2° | 0.3° |
| N3 | C2 | N1 | C6 | 179.7° | 179.7° |
| C3 | C1 | N2 | C5 | 0.1° | 0.0° |
| C3 | C1 | N1 | C2 | 0.3° | 0.2° |
| C3 | C1 | N2 | N1 | 179.8° | 179.9° |
| C3 | C1 | N1 | C6 | 179.8° | 179.8° |
| C5 | N2 | C1 | N1 | 179.7° | 179.9° |
| BR1 | C2 | N1 | C1 | 179.8° | 180.0° |
| BR1 | C2 | N1 | C6 | 0.3° | 0.0° |
| C2 | N1 | C1 | N2 | 179.9° | 179.9° |
| C2 | N1 | C1 | C6 | 179.6° | 180.0° |
| C2 | N1 | C6 | C7 | 53.4° | 90.0° |
| C2 | N1 | C6 | H2 | 67.0° | 29.9° |
| C2 | N1 | C6 | H3 | 173.9° | 150.0° |
| N2 | C1 | N1 | C6 | 0.3° | 0.1° |
| C1 | N2 | C5 | H1 | 179.7° | 179.9° |
| C1 | N1 | C6 | C7 | 127.1° | 90.0° |
| C1 | N1 | C6 | H2 | 112.4° | 150.0° |
| C1 | N1 | C6 | H3 | 6.7° | 30.0° |
| C7 | C6 | N1 | H2 | 120.5° | 120.0° |
| C7 | C6 | N1 | H3 | 120.5° | 120.0° |
| C7 | C6 | H2 | H3 | 118.6° | 120.1° |
| C6 | C7 | H4 | H5 | 119.6° | 120.1° |
| C6 | C7 | C8 | H6 | 59.9° | 60.0° |
| C6 | C7 | C8 | H7 | 179.6° | 59.9° |
| N1 | C6 | H2 | H3 | 118.6° | 120.0° |
| N1 | C6 | C7 | H4 | 60.6° | 60.0° |
| N1 | C6 | C7 | H5 | 179.7° | 60.0° |
| H2 | C6 | C7 | H4 | 59.9° | 59.9° |
| H2 | C6 | C7 | H5 | 59.8° | 179.9° |
| H3 | C6 | C7 | H4 | 179.0° | 180.0° |
| H3 | C6 | C7 | H5 | 59.3° | 60.0° |
| H4 | C7 | C8 | H6 | 60.3° | 180.0° |
| H4 | C7 | C8 | H7 | 59.4° | 60.0° |
| H5 | C7 | C8 | H6 | 179.9° | 60.0° |
| H5 | C7 | C8 | H7 | 60.3° | 180.0° |
| H6 | C8 | C9 | H8 | 179.7° | 180.0° |
| H6 | C8 | C9 | H9 | 60.2° | 60.1° |
| H7 | C8 | C9 | H8 | 60.1° | 60.1° |
| H7 | C8 | C9 | H9 | 179.9° | 180.0° |
| H8 | C9 | O1 | H12 | 60.0° | 60.0° |
| H9 | C9 | O1 | H12 | 60.0° | 60.0° |
