JWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C11 | sing | 1.35Å | 1.35Å | |
| C11 | N3 | doub | 1.32Å | 1.30Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| N3 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C2 | sing | 1.48Å | 1.48Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | N | sing | 1.32Å | 1.33Å | Aromatic |
| C | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| N | C3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| BR | C5 | sing | 1.89Å | 1.91Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.34Å | |
| C7 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C11 | N3 | 114.8° | 119.6° |
| F | C11 | C12 | 117.9° | 119.6° |
| N3 | C11 | C12 | 127.3° | 120.8° |
| C11 | N3 | C10 | 115.5° | 122.0° |
| C11 | C12 | C8 | 114.9° | 119.0° |
| C11 | C12 | H4 | 122.5° | 120.5° |
| N3 | C10 | C9 | 123.9° | 120.9° |
| N3 | C10 | H3 | 118.1° | 119.5° |
| C12 | C8 | C9 | 118.4° | 118.2° |
| C12 | C8 | C2 | 121.0° | 120.9° |
| C8 | C12 | H4 | 122.5° | 120.5° |
| C10 | C9 | C8 | 119.9° | 119.1° |
| C10 | C9 | H2 | 120.0° | 120.5° |
| C9 | C10 | H3 | 118.0° | 119.6° |
| C9 | C8 | C2 | 120.5° | 120.9° |
| C8 | C9 | H2 | 120.1° | 120.4° |
| C8 | C2 | C1 | 122.1° | 119.2° |
| C8 | C2 | N | 115.4° | 119.2° |
| C2 | C1 | C | 119.6° | 119.8° |
| C1 | C2 | N | 122.4° | 121.6° |
| C2 | C1 | H1 | 120.2° | 120.1° |
| C1 | C | C4 | 120.4° | 118.1° |
| C | C1 | H1 | 120.2° | 120.0° |
| C1 | C | H8 | 119.8° | 121.0° |
| C2 | N | C3 | 118.4° | 121.2° |
| C | C4 | C3 | 115.5° | 119.4° |
| C | C4 | C5 | 127.6° | 122.2° |
| C4 | C | H8 | 119.8° | 120.9° |
| N | C3 | C4 | 123.3° | 120.0° |
| N | C3 | C7 | 116.9° | 121.8° |
| C3 | C4 | C5 | 116.8° | 118.5° |
| C4 | C3 | C7 | 118.9° | 118.2° |
| C4 | C5 | BR | 120.9° | 120.5° |
| C4 | C5 | C6 | 120.1° | 118.9° |
| C3 | C7 | N2 | 118.5° | 120.1° |
| C3 | C7 | N1 | 121.3° | 119.8° |
| BR | C5 | C6 | 118.9° | 120.6° |
| C5 | C6 | N1 | 122.9° | 121.9° |
| C5 | C6 | H7 | 118.6° | 119.0° |
| N2 | C7 | N1 | 119.7° | 120.1° |
| C7 | N2 | H5 | 109.5° | 120.0° |
| C7 | N2 | H6 | 109.5° | 120.1° |
| C7 | N1 | C6 | 119.3° | 122.7° |
| N1 | C6 | H7 | 118.6° | 119.1° |
| H5 | N2 | H6 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C11 | N3 | C12 | 179.8° | 179.2° |
| F | C11 | N3 | C10 | 178.7° | 180.0° |
| F | C11 | C12 | C8 | 177.9° | 179.7° |
| F | C11 | C12 | H4 | 2.1° | 0.9° |
| N3 | C11 | C12 | C8 | 1.9° | 0.6° |
| C11 | N3 | C10 | C9 | 0.1° | 0.5° |
| C11 | N3 | C10 | H3 | 179.9° | 179.5° |
| N3 | C11 | C12 | H4 | 178.1° | 180.0° |
| C12 | C11 | N3 | C10 | 1.1° | 0.8° |
| C11 | C12 | C8 | H4 | 180.0° | 179.4° |
| C11 | C12 | C8 | C9 | 1.7° | 0.0° |
| C11 | C12 | C8 | C2 | 177.5° | 179.7° |
| N3 | C10 | C9 | H3 | 180.0° | 180.0° |
| N3 | C10 | C9 | C8 | 0.1° | 0.0° |
| N3 | C10 | C9 | H2 | 179.9° | 179.9° |
| C12 | C8 | C9 | C10 | 1.0° | 0.3° |
| C12 | C8 | C9 | C2 | 175.8° | 179.7° |
| C12 | C8 | C2 | C1 | 5.9° | 0.3° |
| C12 | C8 | C2 | N | 177.3° | 179.8° |
| C12 | C8 | C9 | H2 | 179.0° | 179.8° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | C2 | 176.8° | 180.0° |
| C9 | C8 | C2 | C1 | 169.8° | 180.0° |
| C9 | C8 | C2 | N | 7.0° | 0.1° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| C9 | C8 | C12 | H4 | 178.3° | 179.4° |
| C8 | C2 | C1 | N | 176.6° | 179.9° |
| C8 | C2 | C1 | C | 176.9° | 180.0° |
| C8 | C2 | N | C3 | 173.0° | 180.0° |
| C8 | C2 | C1 | H1 | 3.1° | 0.2° |
| C2 | C8 | C9 | H2 | 3.2° | 0.1° |
| C2 | C8 | C12 | H4 | 2.5° | 0.3° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | C4 | 1.5° | 0.0° |
| C1 | C2 | N | C3 | 3.8° | 0.0° |
| C2 | C1 | C | H8 | 178.5° | 180.0° |
| C | C1 | C2 | N | 0.3° | 0.0° |
| C1 | C | C4 | H8 | 180.0° | 179.9° |
| C1 | C | C4 | C3 | 1.1° | 0.0° |
| C1 | C | C4 | C5 | 178.8° | 180.0° |
| C2 | N | C3 | C4 | 6.8° | 0.0° |
| C2 | N | C3 | C7 | 176.4° | 179.9° |
| N | C2 | C1 | H1 | 179.7° | 179.7° |
| C | C4 | C3 | N | 5.4° | 0.0° |
| C | C4 | C3 | C5 | 177.9° | 180.0° |
| C | C4 | C3 | C7 | 174.8° | 180.0° |
| C | C4 | C5 | BR | 4.7° | 0.1° |
| C | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | C | C1 | H1 | 178.5° | 179.7° |
| N | C3 | C4 | C7 | 169.4° | 179.9° |
| N | C3 | C4 | C5 | 176.6° | 180.0° |
| N | C3 | C7 | N2 | 8.5° | 0.1° |
| N | C3 | C7 | N1 | 179.9° | 180.0° |
| C3 | C4 | C5 | BR | 177.7° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.1° |
| C4 | C3 | C7 | N2 | 178.6° | 180.0° |
| C4 | C3 | C7 | N1 | 9.9° | 0.1° |
| C3 | C4 | C | H8 | 178.9° | 180.0° |
| C5 | C4 | C3 | C7 | 7.3° | 0.1° |
| C4 | C5 | BR | C6 | 175.6° | 179.9° |
| C4 | C5 | C6 | N1 | 1.0° | 0.1° |
| C4 | C5 | C6 | H7 | 179.0° | 180.0° |
| C5 | C4 | C | H8 | 1.2° | 0.1° |
| C3 | C7 | N2 | N1 | 171.7° | 179.9° |
| C3 | C7 | N1 | C6 | 6.8° | 0.1° |
| C3 | C7 | N2 | H5 | 171.7° | 0.0° |
| C3 | C7 | N2 | H6 | 51.7° | 179.9° |
| BR | C5 | C6 | N1 | 174.7° | 180.0° |
| BR | C5 | C6 | H7 | 5.3° | 0.1° |
| C5 | C6 | N1 | C7 | 1.3° | 0.1° |
| C5 | C6 | N1 | H7 | 180.0° | 179.9° |
| N2 | C7 | N1 | C6 | 178.2° | 179.9° |
| C7 | N2 | H5 | H6 | 120.0° | 179.9° |
| N1 | C7 | N2 | H5 | 0.0° | 179.9° |
| N1 | C7 | N2 | H6 | 120.0° | 0.0° |
| C7 | N1 | C6 | H7 | 178.7° | 180.0° |
| H1 | C1 | C | H8 | 1.5° | 0.2° |
| H2 | C9 | C10 | H3 | 0.1° | 0.0° |
