5E1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.44Å | Aromatic |
| C10 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C1 | sing | 1.46Å | 1.43Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.44Å | |
| C1 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| O | C | doub | 1.21Å | 1.21Å | |
| 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 | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| BR | C8 | sing | 1.89Å | 1.96Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 121.1° |
| C12 | C13 | C14 | 121.0° | 120.8° |
| C12 | C13 | H8 | 119.5° | 119.6° |
| C13 | C12 | H9 | 119.7° | 119.4° |
| C12 | C11 | C10 | 119.4° | 119.7° |
| C11 | C12 | H9 | 119.7° | 119.5° |
| C12 | C11 | H10 | 120.3° | 120.2° |
| C13 | C14 | C15 | 119.5° | 119.6° |
| C13 | C14 | H7 | 120.3° | 120.2° |
| C14 | C13 | H8 | 119.5° | 119.6° |
| C11 | C10 | C15 | 119.9° | 118.9° |
| C11 | C10 | N | 117.4° | 121.1° |
| C10 | C11 | H10 | 120.3° | 120.1° |
| C14 | C15 | C10 | 119.6° | 119.8° |
| C14 | C15 | C1 | 124.7° | 121.5° |
| C15 | C14 | H7 | 120.2° | 120.2° |
| C15 | C10 | N | 122.7° | 120.0° |
| C10 | C15 | C1 | 115.8° | 118.7° |
| C10 | N | C3 | 118.8° | 122.4° |
| C15 | C1 | C | 121.2° | 121.4° |
| C15 | C1 | C2 | 122.3° | 117.3° |
| N | C3 | C2 | 121.8° | 122.3° |
| N | C3 | C4 | 118.1° | 118.9° |
| C | C1 | C2 | 116.6° | 121.3° |
| C1 | C | O | 126.0° | 120.0° |
| C1 | C | O1 | 115.8° | 120.0° |
| C1 | C2 | C3 | 118.6° | 119.4° |
| C1 | C2 | H5 | 120.7° | 120.4° |
| O | C | O1 | 118.2° | 120.0° |
| C | O1 | H6 | 109.5° | 117.0° |
| C2 | C3 | C4 | 120.1° | 118.9° |
| C3 | C2 | H5 | 120.7° | 120.2° |
| C3 | C4 | C9 | 118.7° | 120.1° |
| C3 | C4 | C5 | 122.5° | 120.1° |
| C4 | C9 | C8 | 117.9° | 119.8° |
| C9 | C4 | C5 | 118.7° | 119.8° |
| C4 | C9 | H4 | 121.0° | 120.1° |
| C9 | C8 | BR | 114.9° | 119.9° |
| C9 | C8 | C7 | 124.1° | 120.1° |
| C8 | C9 | H4 | 121.0° | 120.1° |
| C4 | C5 | C6 | 121.2° | 119.9° |
| C4 | C5 | H3 | 119.4° | 120.1° |
| BR | C8 | C7 | 120.7° | 120.0° |
| C8 | C7 | C6 | 118.1° | 120.3° |
| C8 | C7 | H1 | 121.0° | 119.8° |
| C5 | C6 | C7 | 119.9° | 120.2° |
| C5 | C6 | H2 | 120.0° | 119.9° |
| C6 | C5 | H3 | 119.4° | 120.1° |
| C6 | C7 | H1 | 121.0° | 119.9° |
| C7 | C6 | H2 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H9 | 180.0° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.5° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H7 | 179.7° | 179.9° |
| C13 | C12 | C11 | H10 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H10 | 180.0° | 179.5° |
| C12 | C11 | C10 | C15 | 0.8° | 0.5° |
| C12 | C11 | C10 | N | 179.4° | 179.8° |
| C11 | C12 | C13 | H8 | 179.7° | 179.7° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.3° | 0.0° |
| C13 | C14 | C15 | C1 | 179.8° | 179.8° |
| C14 | C13 | C12 | H9 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.3° |
| C11 | C10 | C15 | N | 179.8° | 179.7° |
| C11 | C10 | C15 | C1 | 179.6° | 180.0° |
| C11 | C10 | N | C3 | 179.2° | 179.8° |
| C10 | C11 | C12 | H9 | 179.2° | 179.7° |
| C14 | C15 | C10 | C1 | 179.9° | 179.7° |
| C14 | C15 | C10 | N | 180.0° | 180.0° |
| C14 | C15 | C1 | C | 0.4° | 0.2° |
| C14 | C15 | C1 | C2 | 179.9° | 179.7° |
| C15 | C14 | C13 | H8 | 179.7° | 180.0° |
| C15 | C10 | N | C3 | 0.6° | 0.1° |
| C10 | C15 | C1 | C | 179.5° | 180.0° |
| C10 | C15 | C1 | C2 | 0.2° | 0.5° |
| C10 | C15 | C14 | H7 | 179.7° | 179.9° |
| C15 | C10 | C11 | H10 | 179.1° | 180.0° |
| N | C10 | C15 | C1 | 0.1° | 0.3° |
| C10 | N | C3 | C2 | 1.0° | 0.1° |
| C10 | N | C3 | C4 | 179.4° | 179.7° |
| N | C10 | C11 | H10 | 0.6° | 0.3° |
| C15 | C1 | C | C2 | 179.7° | 179.5° |
| C15 | C1 | C | O | 101.4° | 5.1° |
| C15 | C1 | C | O1 | 78.8° | 174.9° |
| C15 | C1 | C2 | C3 | 0.6° | 0.5° |
| C15 | C1 | C2 | H5 | 179.3° | 179.5° |
| C1 | C15 | C14 | H7 | 0.2° | 0.2° |
| N | C3 | C2 | C1 | 1.1° | 0.3° |
| N | C3 | C2 | C4 | 179.5° | 179.6° |
| N | C3 | C4 | C9 | 2.8° | 0.3° |
| N | C3 | C4 | C5 | 179.6° | 179.2° |
| N | C3 | C2 | H5 | 178.9° | 179.7° |
| C1 | C | O | O1 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 179.0° | 180.0° |
| C | C1 | C2 | H5 | 1.0° | 0.0° |
| C1 | C | O1 | H6 | 179.8° | 180.0° |
| C2 | C1 | C | O | 78.3° | 174.4° |
| C2 | C1 | C | O1 | 101.5° | 5.6° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| O | C | O1 | H6 | 0.0° | 0.1° |
| C2 | C3 | C4 | C9 | 176.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C4 | C9 | C5 | 176.9° | 179.5° |
| C3 | C4 | C9 | C8 | 175.0° | 180.0° |
| C3 | C4 | C5 | C6 | 176.8° | 179.7° |
| C3 | C4 | C5 | H3 | 3.2° | 0.3° |
| C3 | C4 | C9 | H4 | 5.0° | 0.5° |
| C4 | C3 | C2 | H5 | 0.7° | 0.1° |
| C4 | C9 | C8 | H4 | 180.0° | 179.5° |
| C4 | C9 | C8 | BR | 170.8° | 179.7° |
| C4 | C9 | C8 | C7 | 3.1° | 0.6° |
| C9 | C4 | C5 | C6 | 0.0° | 0.3° |
| C9 | C4 | C5 | H3 | 180.0° | 179.7° |
| C8 | C9 | C4 | C5 | 2.0° | 0.6° |
| C9 | C8 | BR | C7 | 174.2° | 179.7° |
| C9 | C8 | C7 | C6 | 2.2° | 0.3° |
| C9 | C8 | C7 | H1 | 177.8° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C9 | H4 | 178.0° | 180.0° |
| BR | C8 | C7 | C6 | 171.4° | 180.0° |
| BR | C8 | C7 | H1 | 8.6° | 0.0° |
| BR | C8 | C9 | H4 | 9.2° | 0.3° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C8 | C9 | H4 | 176.9° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 179.9° | 180.0° |
| C7 | C6 | C5 | H3 | 179.1° | 180.0° |
| H1 | C7 | C6 | H2 | 0.1° | 0.0° |
| H2 | C6 | C5 | H3 | 1.0° | 0.0° |
| H7 | C14 | C13 | H8 | 0.3° | 0.0° |
| H8 | C13 | C12 | H9 | 0.2° | 0.0° |
| H9 | C12 | C11 | H10 | 0.8° | 0.3° |
