5E2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C13 | sing | 1.74Å | 1.72Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.41Å | Aromatic |
| C10 | N | sing | 1.33Å | 1.38Å | Aromatic |
| C15 | C1 | sing | 1.46Å | 1.42Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| O | C | doub | 1.21Å | 1.21Å | |
| C1 | C | sing | 1.48Å | 1.48Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| BR | C8 | sing | 1.89Å | 1.94Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C13 | C12 | 117.3° | 119.6° |
| CL | C13 | C14 | 119.4° | 119.6° |
| C13 | C12 | C11 | 119.2° | 121.1° |
| C12 | C13 | C14 | 123.3° | 120.8° |
| C13 | C12 | H5 | 120.4° | 119.5° |
| C12 | C11 | C10 | 119.6° | 119.7° |
| C11 | C12 | H5 | 120.4° | 119.4° |
| C12 | C11 | H7 | 120.2° | 120.1° |
| C13 | C14 | C15 | 118.1° | 119.6° |
| C13 | C14 | H8 | 121.0° | 120.2° |
| C11 | C10 | C15 | 119.9° | 118.9° |
| C11 | C10 | N | 117.0° | 121.1° |
| C10 | C11 | H7 | 120.2° | 120.1° |
| C14 | C15 | C10 | 119.8° | 119.9° |
| C14 | C15 | C1 | 123.3° | 121.5° |
| C15 | C14 | H8 | 120.9° | 120.2° |
| C15 | C10 | N | 123.2° | 120.0° |
| C10 | C15 | C1 | 116.8° | 118.6° |
| C10 | N | C3 | 117.9° | 122.4° |
| C15 | C1 | C | 119.9° | 121.4° |
| C15 | C1 | C2 | 120.8° | 117.3° |
| N | C3 | C2 | 122.6° | 122.3° |
| N | C3 | C4 | 117.4° | 118.9° |
| O | C | C1 | 125.8° | 120.0° |
| O | C | O1 | 116.0° | 120.1° |
| C | C1 | C2 | 119.4° | 121.3° |
| C1 | C | O1 | 118.2° | 120.0° |
| C1 | C2 | C3 | 118.7° | 119.4° |
| C1 | C2 | H6 | 120.7° | 120.3° |
| C | O1 | H9 | 109.5° | 117.0° |
| C2 | C3 | C4 | 120.0° | 118.8° |
| C3 | C2 | H6 | 120.7° | 120.3° |
| C3 | C4 | C9 | 120.4° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C9 | C8 | 118.1° | 119.9° |
| C9 | C4 | C5 | 119.5° | 119.7° |
| C4 | C9 | H3 | 120.9° | 120.0° |
| C9 | C8 | BR | 118.2° | 119.9° |
| C9 | C8 | C7 | 123.6° | 120.1° |
| C8 | C9 | H3 | 121.0° | 120.1° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| BR | C8 | C7 | 118.2° | 120.0° |
| C8 | C7 | C6 | 117.8° | 120.2° |
| C8 | C7 | H2 | 121.1° | 119.8° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C5 | C6 | H1 | 119.9° | 119.9° |
| C6 | C5 | H4 | 119.6° | 120.1° |
| C7 | C6 | H1 | 119.8° | 119.9° |
| C6 | C7 | H2 | 121.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C13 | C12 | C14 | 180.0° | 179.9° |
| CL | C13 | C12 | C11 | 179.9° | 180.0° |
| CL | C13 | C14 | C15 | 180.0° | 180.0° |
| CL | C13 | C12 | H5 | 0.1° | 0.1° |
| CL | C13 | C14 | H8 | 0.0° | 0.2° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | H7 | 179.9° | 180.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | N | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C13 | C14 | C15 | C1 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 179.9° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C11 | C10 | C15 | N | 179.9° | 180.0° |
| C11 | C10 | C15 | C1 | 180.0° | 180.0° |
| C11 | C10 | N | C3 | 180.0° | 179.7° |
| C10 | C11 | C12 | H5 | 179.9° | 180.0° |
| C14 | C15 | C10 | C1 | 180.0° | 180.0° |
| C14 | C15 | C10 | N | 180.0° | 180.0° |
| C14 | C15 | C1 | C | 0.0° | 0.0° |
| C14 | C15 | C1 | C2 | 180.0° | 179.7° |
| C15 | C10 | N | C3 | 0.0° | 0.3° |
| C10 | C15 | C1 | C | 180.0° | 180.0° |
| C10 | C15 | C1 | C2 | 0.0° | 0.3° |
| C15 | C10 | C11 | H7 | 179.9° | 180.0° |
| C10 | C15 | C14 | H8 | 179.9° | 179.9° |
| N | C10 | C15 | C1 | 0.1° | 0.0° |
| C10 | N | C3 | C2 | 0.0° | 0.3° |
| C10 | N | C3 | C4 | 180.0° | 179.7° |
| N | C10 | C11 | H7 | 0.0° | 0.0° |
| C15 | C1 | C | O | 41.4° | 5.9° |
| C15 | C1 | C | C2 | 180.0° | 179.8° |
| C15 | C1 | C | O1 | 138.7° | 174.0° |
| C15 | C1 | C2 | C3 | 0.0° | 0.3° |
| C15 | C1 | C2 | H6 | 180.0° | 179.8° |
| C1 | C15 | C14 | H8 | 0.0° | 0.1° |
| N | C3 | C2 | C1 | 0.0° | 0.0° |
| N | C3 | C2 | C4 | 179.9° | 180.0° |
| N | C3 | C4 | C9 | 0.0° | 0.0° |
| N | C3 | C4 | C5 | 180.0° | 179.7° |
| N | C3 | C2 | H6 | 180.0° | 179.9° |
| O | C | C1 | O1 | 179.9° | 179.9° |
| O | C | C1 | C2 | 138.6° | 174.3° |
| O | C | O1 | H9 | 0.0° | 0.0° |
| C | C1 | C2 | C3 | 180.0° | 180.0° |
| C | C1 | C2 | H6 | 0.0° | 0.0° |
| C1 | C | O1 | H9 | 179.9° | 180.0° |
| C2 | C1 | C | O1 | 41.3° | 5.8° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C4 | C9 | C5 | 180.0° | 179.7° |
| C3 | C4 | C9 | C8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| C3 | C4 | C9 | H3 | 0.0° | 0.3° |
| C3 | C4 | C5 | H4 | 0.0° | 0.4° |
| C4 | C3 | C2 | H6 | 0.0° | 0.0° |
| C4 | C9 | C8 | H3 | 180.0° | 179.8° |
| C4 | C9 | C8 | BR | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.0° | 0.2° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C9 | C4 | C5 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.1° | 0.3° |
| C9 | C8 | BR | C7 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C9 | H3 | 179.9° | 180.0° |
| BR | C8 | C7 | C6 | 180.0° | 179.7° |
| BR | C8 | C7 | H2 | 0.0° | 0.2° |
| BR | C8 | C9 | H3 | 0.0° | 0.2° |
| C8 | C7 | C6 | C5 | 0.0° | 0.3° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 179.7° |
| C7 | C6 | C5 | H4 | 180.0° | 179.7° |
| H1 | C6 | C7 | H2 | 0.0° | 0.0° |
| H1 | C6 | C5 | H4 | 0.0° | 0.1° |
| H5 | C12 | C11 | H7 | 0.1° | 0.0° |
