J0F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N3 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C1 | sing | 1.51Å | 1.49Å | |
| N9 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.88Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 110.3° | 109.5° |
| C13 | C12 | H8 | 109.3° | 109.5° |
| C13 | C12 | H9 | 109.3° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.4° |
| C12 | C11 | C1 | 114.5° | 109.4° |
| C12 | C11 | H6 | 108.2° | 109.4° |
| C12 | C11 | H7 | 108.2° | 109.5° |
| C11 | C12 | H8 | 109.3° | 109.4° |
| C11 | C12 | H9 | 109.2° | 109.4° |
| C4 | N3 | C1 | 110.5° | 110.0° |
| N3 | C4 | N9 | 123.9° | 134.4° |
| N3 | C4 | C5 | 108.2° | 107.1° |
| C4 | N3 | H2 | 124.8° | 125.0° |
| N3 | C1 | C11 | 123.3° | 125.0° |
| N3 | C1 | C2 | 105.8° | 109.9° |
| C1 | N3 | H2 | 124.7° | 125.0° |
| C11 | C1 | C2 | 130.8° | 125.0° |
| C1 | C11 | H6 | 108.2° | 109.5° |
| C1 | C11 | H7 | 108.2° | 109.5° |
| C4 | N9 | C8 | 112.0° | 120.5° |
| N9 | C4 | C5 | 127.9° | 118.5° |
| N9 | C8 | C10 | 116.3° | 118.7° |
| N9 | C8 | N7 | 126.3° | 122.6° |
| C4 | C5 | C2 | 105.8° | 106.1° |
| C4 | C5 | C6 | 115.4° | 118.7° |
| C1 | C2 | C5 | 109.7° | 106.8° |
| C1 | C2 | BR1 | 125.0° | 126.6° |
| C10 | C8 | N7 | 117.4° | 118.7° |
| C8 | C10 | H3 | 109.5° | 109.4° |
| C8 | C10 | H4 | 109.5° | 109.5° |
| C8 | C10 | H5 | 109.5° | 109.5° |
| C8 | N7 | C6 | 119.0° | 121.2° |
| C5 | C2 | BR1 | 125.3° | 126.6° |
| C2 | C5 | C6 | 138.9° | 135.2° |
| C5 | C6 | N7 | 119.5° | 118.4° |
| C5 | C6 | H1 | 120.2° | 120.8° |
| N7 | C6 | H1 | 120.2° | 120.8° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.4° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H8 | 120.1° | 120.0° |
| C13 | C12 | C11 | H9 | 120.1° | 120.0° |
| C13 | C12 | C11 | C1 | 170.6° | 180.0° |
| C13 | C12 | C11 | H6 | 49.9° | 60.0° |
| C13 | C12 | C11 | H7 | 68.7° | 60.0° |
| C13 | C12 | H8 | H9 | 119.7° | 120.1° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C12 | C13 | H10 | H12 | 120.0° | 119.9° |
| C12 | C13 | H11 | H12 | 120.0° | 119.9° |
| C12 | C11 | C1 | N3 | 66.0° | 95.3° |
| C12 | C11 | C1 | H6 | 120.7° | 120.0° |
| C12 | C11 | C1 | H7 | 120.7° | 120.0° |
| C12 | C11 | C1 | C2 | 115.8° | 85.0° |
| C12 | C11 | H6 | H7 | 117.8° | 120.0° |
| C11 | C12 | H8 | H9 | 119.6° | 120.0° |
| C11 | C12 | C13 | H10 | 180.0° | 60.0° |
| C11 | C12 | C13 | H11 | 60.0° | 60.0° |
| C11 | C12 | C13 | H12 | 60.0° | 180.0° |
| C4 | N3 | C1 | H2 | 180.0° | 180.0° |
| C4 | N3 | C1 | C11 | 179.0° | 179.7° |
| N3 | C4 | N9 | C5 | 179.8° | 179.9° |
| N3 | C4 | N9 | C8 | 180.0° | 179.9° |
| C4 | N3 | C1 | C2 | 0.4° | 0.0° |
| N3 | C4 | C5 | C2 | 0.1° | 0.0° |
| N3 | C4 | C5 | C6 | 179.9° | 180.0° |
| N3 | C1 | C11 | C2 | 178.2° | 179.7° |
| C1 | N3 | C4 | N9 | 179.6° | 179.9° |
| C1 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C1 | C2 | C5 | 0.5° | 0.0° |
| N3 | C1 | C2 | BR1 | 179.8° | 180.0° |
| N3 | C1 | C11 | H6 | 54.8° | 24.6° |
| N3 | C1 | C11 | H7 | 173.3° | 144.7° |
| C11 | C1 | C2 | C5 | 178.9° | 179.7° |
| C11 | C1 | C2 | BR1 | 1.3° | 0.3° |
| C11 | C1 | N3 | H2 | 0.9° | 0.3° |
| C1 | C11 | H6 | H7 | 117.7° | 120.0° |
| C1 | C11 | C12 | H8 | 69.3° | 60.0° |
| C1 | C11 | C12 | H9 | 50.5° | 60.0° |
| C4 | N9 | C8 | C10 | 179.8° | 179.9° |
| C4 | N9 | C8 | N7 | 0.1° | 0.2° |
| N9 | C4 | C5 | C2 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 0.3° | 0.1° |
| N9 | C4 | N3 | H2 | 0.4° | 0.0° |
| C8 | N9 | C4 | C5 | 0.2° | 0.1° |
| N9 | C8 | C10 | N7 | 179.8° | 180.0° |
| N9 | C8 | N7 | C6 | 0.2° | 0.1° |
| N9 | C8 | C10 | H3 | 0.0° | 90.0° |
| N9 | C8 | C10 | H4 | 120.0° | 30.0° |
| N9 | C8 | C10 | H5 | 120.0° | 150.1° |
| C4 | C5 | C2 | C1 | 0.3° | 0.0° |
| C4 | C5 | C2 | C6 | 179.8° | 179.9° |
| C4 | C5 | C2 | BR1 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 179.9° | 179.9° |
| C5 | C4 | N3 | H2 | 179.8° | 180.0° |
| C1 | C2 | C5 | BR1 | 179.7° | 180.0° |
| C1 | C2 | C5 | C6 | 179.9° | 180.0° |
| C2 | C1 | N3 | H2 | 179.6° | 180.0° |
| C2 | C1 | C11 | H6 | 123.5° | 155.0° |
| C2 | C1 | C11 | H7 | 5.0° | 35.0° |
| C10 | C8 | N7 | C6 | 180.0° | 179.9° |
| C8 | C10 | H3 | H4 | 120.0° | 120.0° |
| C8 | C10 | H3 | H5 | 120.0° | 119.9° |
| C8 | C10 | H4 | H5 | 120.0° | 120.0° |
| C8 | N7 | C6 | C5 | 0.1° | 0.0° |
| C8 | N7 | C6 | H1 | 179.9° | 179.9° |
| N7 | C8 | C10 | H3 | 179.8° | 90.0° |
| N7 | C8 | C10 | H4 | 59.8° | 150.0° |
| N7 | C8 | C10 | H5 | 60.2° | 29.9° |
| C2 | C5 | C6 | N7 | 179.8° | 180.0° |
| C2 | C5 | C6 | H1 | 0.2° | 0.0° |
| BR1 | C2 | C5 | C6 | 0.2° | 0.1° |
| C5 | C6 | N7 | H1 | 180.0° | 180.0° |
| H3 | C10 | H4 | H5 | 120.0° | 120.0° |
| H6 | C11 | C12 | H8 | 170.0° | 180.0° |
| H6 | C11 | C12 | H9 | 70.3° | 60.0° |
| H7 | C11 | C12 | H8 | 51.4° | 60.0° |
| H7 | C11 | C12 | H9 | 171.2° | 180.0° |
| H8 | C12 | C13 | H10 | 59.9° | 180.0° |
| H8 | C12 | C13 | H11 | 60.1° | 60.0° |
| H8 | C12 | C13 | H12 | 179.9° | 60.0° |
| H9 | C12 | C13 | H10 | 59.9° | 59.9° |
| H9 | C12 | C13 | H11 | 179.9° | 180.0° |
| H9 | C12 | C13 | H12 | 60.1° | 60.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
