E6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| BR | C12 | sing | 1.89Å | 1.85Å | |
| C5 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.46Å | Aromatic |
| C12 | N | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| N | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.50Å | |
| C14 | C15 | sing | 1.48Å | 1.47Å | |
| C | N1 | doub | 1.31Å | 1.45Å | |
| C15 | O | doub | 1.22Å | 1.23Å | |
| C15 | N1 | sing | 1.35Å | 1.34Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.7° | 120.3° |
| C9 | C8 | C7 | 120.4° | 120.1° |
| C9 | C8 | H2 | 119.8° | 119.9° |
| C8 | C9 | H3 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C10 | C9 | H3 | 120.2° | 119.8° |
| C9 | C10 | H4 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.5° | 119.8° |
| C8 | C7 | H1 | 119.8° | 120.1° |
| C7 | C8 | H2 | 119.8° | 119.9° |
| C10 | C11 | C6 | 120.5° | 119.9° |
| C11 | C10 | H4 | 119.8° | 119.9° |
| C10 | C11 | H5 | 119.8° | 120.0° |
| C7 | C6 | C11 | 118.6° | 119.8° |
| C7 | C6 | C5 | 120.6° | 120.1° |
| C6 | C7 | H1 | 119.7° | 120.1° |
| C11 | C6 | C5 | 120.8° | 120.1° |
| C6 | C11 | H5 | 119.8° | 120.1° |
| C6 | C5 | C12 | 131.7° | 126.6° |
| C6 | C5 | C4 | 125.4° | 126.7° |
| BR | C12 | C5 | 124.3° | 125.1° |
| BR | C12 | N | 120.0° | 125.0° |
| C12 | C5 | C4 | 102.8° | 106.7° |
| C5 | C12 | N | 114.9° | 109.9° |
| C5 | C4 | C3 | 132.9° | 133.8° |
| C5 | C4 | C13 | 107.0° | 105.9° |
| C12 | N | C13 | 106.6° | 110.3° |
| C12 | N | H6 | 126.7° | 124.8° |
| C4 | C3 | C2 | 120.1° | 120.2° |
| C3 | C4 | C13 | 120.0° | 120.3° |
| C4 | C3 | H7 | 120.0° | 119.9° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C2 | C3 | H7 | 119.9° | 119.9° |
| C3 | C2 | H8 | 119.9° | 120.0° |
| C4 | C13 | N | 108.6° | 107.2° |
| C4 | C13 | C14 | 119.3° | 119.1° |
| N | C13 | C14 | 131.9° | 133.6° |
| C13 | N | H6 | 126.7° | 124.9° |
| C2 | C1 | C14 | 120.5° | 120.3° |
| C2 | C1 | C | 130.1° | 134.1° |
| C1 | C2 | H8 | 119.8° | 119.9° |
| C13 | C14 | C1 | 119.8° | 120.0° |
| C13 | C14 | C15 | 131.8° | 134.8° |
| C14 | C1 | C | 109.4° | 105.6° |
| C1 | C14 | C15 | 108.4° | 105.2° |
| C1 | C | N1 | 101.5° | 109.5° |
| C1 | C | H9 | 129.3° | 125.3° |
| C14 | C15 | O | 128.7° | 126.0° |
| C14 | C15 | N1 | 106.1° | 108.0° |
| C | N1 | C15 | 114.6° | 111.7° |
| N1 | C | H9 | 129.3° | 125.2° |
| O | C15 | N1 | 125.2° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H1 | 179.7° | 180.0° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 0.8° | 0.5° |
| C10 | C9 | C8 | H2 | 179.4° | 180.0° |
| C9 | C10 | C11 | H5 | 179.2° | 179.9° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 1.3° | 0.3° |
| C8 | C7 | C6 | C5 | 176.7° | 180.0° |
| C7 | C8 | C9 | H3 | 179.5° | 180.0° |
| C10 | C11 | C6 | C7 | 1.6° | 0.5° |
| C10 | C11 | C6 | H5 | 180.0° | 179.4° |
| C10 | C11 | C6 | C5 | 176.4° | 179.8° |
| C11 | C10 | C9 | H3 | 179.7° | 179.8° |
| C7 | C6 | C11 | C5 | 178.0° | 179.7° |
| C7 | C6 | C5 | C12 | 67.9° | 65.0° |
| C7 | C6 | C5 | C4 | 112.9° | 115.0° |
| C6 | C7 | C8 | H2 | 179.8° | 180.0° |
| C7 | C6 | C11 | H5 | 178.4° | 180.0° |
| C11 | C6 | C5 | C12 | 110.1° | 115.3° |
| C11 | C6 | C5 | C4 | 69.1° | 64.7° |
| C11 | C6 | C7 | H1 | 178.7° | 179.8° |
| C6 | C11 | C10 | H4 | 179.2° | 179.7° |
| C6 | C5 | C12 | BR | 11.4° | 0.0° |
| C6 | C5 | C12 | C4 | 179.3° | 180.0° |
| C6 | C5 | C12 | N | 178.6° | 179.9° |
| C6 | C5 | C4 | C3 | 4.0° | 0.3° |
| C6 | C5 | C4 | C13 | 179.8° | 180.0° |
| C5 | C6 | C7 | H1 | 3.3° | 0.1° |
| C5 | C6 | C11 | H5 | 3.6° | 0.3° |
| BR | C12 | C5 | N | 170.0° | 179.9° |
| BR | C12 | C5 | C4 | 167.9° | 180.0° |
| BR | C12 | N | C13 | 167.9° | 180.0° |
| BR | C12 | N | H6 | 12.1° | 0.2° |
| C12 | C5 | C4 | C3 | 175.4° | 179.7° |
| C12 | C5 | C4 | C13 | 0.8° | 0.0° |
| C5 | C12 | N | C13 | 2.6° | 0.0° |
| C5 | C12 | N | H6 | 177.4° | 179.9° |
| C4 | C5 | C12 | N | 2.1° | 0.0° |
| C5 | C4 | C3 | C13 | 175.8° | 179.7° |
| C5 | C4 | C3 | C2 | 175.0° | 179.7° |
| C5 | C4 | C13 | N | 0.6° | 0.0° |
| C5 | C4 | C13 | C14 | 175.0° | 179.9° |
| C5 | C4 | C3 | H7 | 5.0° | 0.3° |
| C12 | N | C13 | C4 | 1.8° | 0.0° |
| C12 | N | C13 | H6 | 180.0° | 179.9° |
| C12 | N | C13 | C14 | 173.0° | 179.9° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C13 | N | 177.4° | 179.8° |
| C4 | C3 | C2 | C1 | 1.1° | 0.4° |
| C3 | C4 | C13 | C14 | 1.8° | 0.2° |
| C4 | C3 | C2 | H8 | 178.8° | 180.0° |
| C2 | C3 | C4 | C13 | 0.9° | 0.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.5° |
| C3 | C2 | C1 | C14 | 2.2° | 0.7° |
| C3 | C2 | C1 | C | 174.4° | 180.0° |
| C4 | C13 | N | C14 | 174.8° | 180.0° |
| C4 | C13 | C14 | C1 | 0.8° | 0.0° |
| C4 | C13 | C14 | C15 | 177.7° | 180.0° |
| C4 | C13 | N | H6 | 178.1° | 179.9° |
| C13 | C4 | C3 | H7 | 179.1° | 180.0° |
| N | C13 | C14 | C1 | 175.2° | 180.0° |
| N | C13 | C14 | C15 | 3.3° | 0.0° |
| C2 | C1 | C14 | C13 | 1.2° | 0.5° |
| C2 | C1 | C14 | C | 177.3° | 179.5° |
| C2 | C1 | C14 | C15 | 180.0° | 179.6° |
| C2 | C1 | C | N1 | 179.8° | 179.5° |
| C1 | C2 | C3 | H7 | 178.8° | 179.6° |
| C2 | C1 | C | H9 | 0.2° | 0.0° |
| C13 | C14 | C1 | C15 | 178.8° | 180.0° |
| C13 | C14 | C1 | C | 176.0° | 180.0° |
| C13 | C14 | C15 | O | 2.8° | 0.0° |
| C13 | C14 | C15 | N1 | 177.2° | 180.0° |
| C14 | C13 | N | H6 | 7.0° | 0.1° |
| C14 | C1 | C | N1 | 2.9° | 0.1° |
| C1 | C14 | C15 | O | 178.6° | 180.0° |
| C1 | C14 | C15 | N1 | 1.4° | 0.0° |
| C14 | C1 | C2 | H8 | 177.8° | 179.8° |
| C14 | C1 | C | H9 | 177.1° | 179.5° |
| C | C1 | C14 | C15 | 2.8° | 0.1° |
| C1 | C | N1 | H9 | 180.0° | 179.6° |
| C1 | C | N1 | C15 | 2.1° | 0.1° |
| C | C1 | C2 | H8 | 5.6° | 0.5° |
| C14 | C15 | N1 | C | 0.5° | 0.1° |
| C14 | C15 | O | N1 | 179.9° | 179.9° |
| C | N1 | C15 | O | 179.4° | 180.0° |
| C15 | N1 | C | H9 | 177.9° | 179.4° |
| H1 | C7 | C8 | H2 | 0.3° | 0.0° |
| H2 | C8 | C9 | H3 | 0.6° | 0.0° |
| H3 | C9 | C10 | H4 | 0.3° | 0.0° |
| H4 | C10 | C11 | H5 | 0.8° | 0.3° |
| H7 | C3 | C2 | H8 | 1.2° | 0.0° |
