A1JF4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | sing | 1.38Å | 1.34Å | |
| C11 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N14 | sing | 1.33Å | 1.35Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N12 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | C1 | sing | 1.47Å | 22.18Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C3 | O2 | sing | 1.34Å | 0.00Å | |
| C3 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | H5 | sing | 1.09Å | 0.00Å | |
| C1 | H7 | sing | 1.09Å | 0.00Å | |
| C2 | H8 | sing | 1.09Å | 0.00Å | |
| C2 | H9 | sing | 1.09Å | 0.00Å | |
| O2 | H10 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C6 | C7 | 121.6° | 120.8° |
| N5 | C6 | N14 | 119.1° | 120.8° |
| C6 | N5 | H4 | 110.8° | 120.0° |
| C6 | N5 | C1 | 104.2° | 120.0° |
| C10 | C11 | C7 | 106.7° | 106.8° |
| C11 | C10 | N9 | 110.2° | 109.8° |
| C11 | C10 | H1 | 124.9° | 125.1° |
| C10 | C11 | H3 | 126.6° | 126.6° |
| C11 | C7 | C6 | 137.9° | 135.1° |
| C11 | C7 | C8 | 106.4° | 106.2° |
| C7 | C11 | H3 | 126.6° | 126.6° |
| C10 | N9 | C8 | 108.2° | 110.1° |
| N9 | C10 | H1 | 124.9° | 125.1° |
| C10 | N9 | H6 | 125.9° | 125.0° |
| C6 | C7 | C8 | 115.7° | 118.7° |
| C7 | C6 | N14 | 119.3° | 118.3° |
| C7 | C8 | N9 | 108.4° | 107.1° |
| C7 | C8 | N12 | 125.6° | 118.6° |
| C6 | N14 | C13 | 118.0° | 121.0° |
| N9 | C8 | N12 | 126.0° | 134.3° |
| C8 | N9 | H6 | 125.8° | 125.0° |
| N14 | C13 | N12 | 128.9° | 122.7° |
| N14 | C13 | H2 | 115.6° | 118.6° |
| C8 | N12 | C13 | 112.5° | 120.7° |
| N12 | C13 | H2 | 115.6° | 118.6° |
| H4 | N5 | C1 | 110.8° | 120.0° |
| N5 | C1 | C2 | 90.0° | 109.5° |
| N5 | C1 | H5 | 90.0° | 109.5° |
| N5 | C1 | H7 | 90.0° | 109.4° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H5 | 90.0° | 109.5° |
| C2 | C1 | H7 | 90.0° | 109.5° |
| C1 | C2 | H8 | 90.0° | 109.5° |
| C1 | C2 | H9 | 90.0° | 109.5° |
| C2 | C3 | O2 | 90.0° | 120.0° |
| C2 | C3 | O1 | 90.0° | 120.0° |
| C3 | C2 | H8 | 90.0° | 109.5° |
| C3 | C2 | H9 | 90.0° | 109.5° |
| O2 | C3 | O1 | 90.0° | 120.0° |
| C3 | O2 | H10 | 90.0° | 117.0° |
| H5 | C1 | H7 | 90.0° | 109.5° |
| H8 | C2 | H9 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C7 | C11 | 0.0° | 0.4° |
| N5 | C6 | C7 | N14 | 179.4° | 179.6° |
| N5 | C6 | C7 | C8 | 179.3° | 179.7° |
| N5 | C6 | N14 | C13 | 179.3° | 179.7° |
| C6 | N5 | H4 | C1 | 115.1° | 179.9° |
| C6 | N5 | C1 | C2 | 90.0° | 180.0° |
| C6 | N5 | C1 | H5 | 90.0° | 59.9° |
| C6 | N5 | C1 | H7 | 90.0° | 60.1° |
| C10 | C11 | C7 | H3 | 180.0° | 180.0° |
| C11 | C10 | N9 | H1 | 180.0° | 180.0° |
| C10 | C11 | C7 | C6 | 179.4° | 179.9° |
| C10 | C11 | C7 | C8 | 0.0° | 0.0° |
| C11 | C10 | N9 | C8 | 0.0° | 0.0° |
| C11 | C10 | N9 | H6 | 180.0° | 179.9° |
| C7 | C11 | C10 | N9 | 0.0° | 0.0° |
| C11 | C7 | C6 | C8 | 179.3° | 179.9° |
| C11 | C7 | C6 | N14 | 179.4° | 180.0° |
| C11 | C7 | C8 | N9 | 0.0° | 0.0° |
| C11 | C7 | C8 | N12 | 179.6° | 180.0° |
| C7 | C11 | C10 | H1 | 179.9° | 180.0° |
| C10 | N9 | C8 | C7 | 0.0° | 0.0° |
| C10 | N9 | C8 | H6 | 180.0° | 180.0° |
| C10 | N9 | C8 | N12 | 179.6° | 180.0° |
| N9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 179.5° | 180.0° |
| C7 | C6 | N14 | C13 | 0.1° | 0.1° |
| C6 | C7 | C8 | N12 | 0.1° | 0.1° |
| C6 | C7 | C11 | H3 | 0.6° | 0.0° |
| C7 | C6 | N5 | H4 | 174.3° | 0.4° |
| C7 | C6 | N5 | C1 | 66.5° | 179.7° |
| C8 | C7 | C6 | N14 | 0.0° | 0.1° |
| C7 | C8 | N9 | N12 | 179.6° | 179.9° |
| C7 | C8 | N12 | C13 | 0.1° | 0.0° |
| C8 | C7 | C11 | H3 | 180.0° | 180.0° |
| C7 | C8 | N9 | H6 | 180.0° | 179.9° |
| C6 | N14 | C13 | N12 | 0.1° | 0.0° |
| C6 | N14 | C13 | H2 | 179.9° | 180.0° |
| N14 | C6 | N5 | H4 | 6.4° | 180.0° |
| N14 | C6 | N5 | C1 | 112.8° | 0.1° |
| N9 | C8 | N12 | C13 | 179.5° | 180.0° |
| C8 | N9 | C10 | H1 | 179.9° | 180.0° |
| N14 | C13 | N12 | C8 | 0.1° | 0.0° |
| N14 | C13 | N12 | H2 | 180.0° | 180.0° |
| C8 | N12 | C13 | H2 | 179.9° | 180.0° |
| N12 | C8 | N9 | H6 | 0.4° | 0.0° |
| H1 | C10 | C11 | H3 | 0.0° | 0.0° |
| H1 | C10 | N9 | H6 | 0.1° | 0.0° |
| H4 | N5 | C1 | C2 | 90.0° | 0.0° |
| H4 | N5 | C1 | H5 | 90.0° | 120.0° |
| H4 | N5 | C1 | H7 | 90.0° | 120.0° |
| N5 | C1 | C2 | H5 | 90.0° | 120.0° |
| N5 | C1 | C2 | H7 | 90.0° | 120.0° |
| N5 | C1 | C2 | C3 | 90.0° | 180.0° |
| N5 | C1 | H5 | H7 | 90.0° | 120.0° |
| N5 | C1 | C2 | H8 | 90.0° | 59.9° |
| N5 | C1 | C2 | H9 | 90.0° | 60.0° |
| C1 | C2 | C3 | H8 | 90.0° | 120.0° |
| C1 | C2 | C3 | H9 | 90.0° | 120.0° |
| C1 | C2 | C3 | O2 | 90.0° | 180.0° |
| C1 | C2 | C3 | O1 | 90.0° | 0.0° |
| C2 | C1 | H5 | H7 | 90.0° | 120.0° |
| C1 | C2 | H8 | H9 | 90.0° | 120.0° |
| C2 | C3 | O2 | O1 | 90.0° | 180.0° |
| C3 | C2 | C1 | H5 | 90.0° | 60.1° |
| C3 | C2 | C1 | H7 | 90.0° | 60.0° |
| C3 | C2 | H8 | H9 | 90.0° | 120.0° |
| C2 | C3 | O2 | H10 | 90.0° | 180.0° |
| O2 | C3 | C2 | H8 | 90.0° | 60.0° |
| O2 | C3 | C2 | H9 | 90.0° | 60.0° |
| O1 | C3 | C2 | H8 | 90.0° | 120.0° |
| O1 | C3 | C2 | H9 | 90.0° | 120.0° |
| O1 | C3 | O2 | H10 | 90.0° | 0.0° |
| H5 | C1 | C2 | H8 | 90.0° | 179.9° |
| H5 | C1 | C2 | H9 | 90.0° | 59.9° |
| H7 | C1 | C2 | H8 | 90.0° | 60.0° |
| H7 | C1 | C2 | H9 | 90.0° | 180.0° |
