B6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C23 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C18 | sing | 1.40Å | 1.41Å | |
| N4 | C17 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C17 | sing | 1.35Å | 1.37Å | |
| N3 | C14 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O | sing | 1.36Å | 1.39Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C24 | sing | 1.51Å | 1.49Å | |
| O | C7 | sing | 1.36Å | 1.39Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| F3 | C24 | sing | 1.40Å | 1.32Å | |
| C24 | F1 | sing | 1.40Å | 1.32Å | |
| C24 | F2 | sing | 1.40Å | 1.33Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| O2 | C3 | doub | 1.22Å | 1.23Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.37Å | |
| C3 | N | sing | 1.35Å | 1.37Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| C | C25 | doub | 1.35Å | 1.33Å | Aromatic |
| O3 | C25 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C23 | C22 | 119.5° | 120.1° |
| F | C23 | C18 | 117.4° | 120.1° |
| C22 | C23 | C18 | 123.0° | 119.9° |
| C23 | C22 | C21 | 118.5° | 120.1° |
| C23 | C22 | H15 | 120.8° | 119.9° |
| C23 | C18 | N4 | 118.0° | 120.1° |
| C23 | C18 | C19 | 117.9° | 119.8° |
| C22 | C21 | C20 | 120.4° | 120.1° |
| C22 | C21 | H14 | 119.8° | 119.9° |
| C21 | C22 | H15 | 120.8° | 120.0° |
| C18 | N4 | C17 | 126.2° | 120.0° |
| N4 | C18 | C19 | 124.2° | 120.1° |
| C18 | N4 | H12 | 116.9° | 120.0° |
| N4 | C17 | N3 | 111.9° | 120.0° |
| N4 | C17 | O1 | 123.5° | 120.0° |
| C17 | N4 | H12 | 116.9° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H7 | 120.0° | 120.0° |
| C12 | C13 | H8 | 119.8° | 120.0° |
| C13 | C14 | N3 | 116.8° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C14 | C13 | H8 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H13 | 119.8° | 120.0° |
| C17 | N3 | C14 | 127.5° | 120.0° |
| N3 | C17 | O1 | 124.1° | 120.0° |
| C17 | N3 | H11 | 116.2° | 120.0° |
| N3 | C14 | C15 | 123.7° | 120.0° |
| C14 | N3 | H11 | 116.3° | 120.0° |
| C12 | C11 | O | 115.4° | 120.0° |
| C12 | C11 | C16 | 120.2° | 120.0° |
| C11 | C12 | H7 | 120.0° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C21 | C20 | C24 | 120.5° | 119.9° |
| C20 | C21 | H14 | 119.8° | 119.9° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H9 | 119.8° | 120.0° |
| C19 | C20 | C24 | 119.6° | 120.0° |
| C20 | C19 | H13 | 119.8° | 120.0° |
| O | C11 | C16 | 124.4° | 120.0° |
| C11 | O | C7 | 121.1° | 118.0° |
| C11 | C16 | C15 | 119.8° | 120.0° |
| C11 | C16 | H10 | 120.1° | 120.0° |
| C20 | C24 | F3 | 112.8° | 109.4° |
| C20 | C24 | F1 | 112.5° | 109.4° |
| C20 | C24 | F2 | 112.5° | 109.5° |
| O | C7 | C6 | 116.5° | 119.8° |
| O | C7 | C8 | 121.5° | 119.8° |
| C16 | C15 | H9 | 119.9° | 120.0° |
| C15 | C16 | H10 | 120.1° | 119.9° |
| F3 | C24 | F1 | 106.1° | 109.5° |
| F3 | C24 | F2 | 106.5° | 109.5° |
| F1 | C24 | F2 | 106.0° | 109.5° |
| C7 | C6 | C5 | 117.9° | 119.8° |
| C6 | C7 | C8 | 122.0° | 120.4° |
| C7 | C6 | H4 | 121.0° | 120.2° |
| C6 | C5 | N1 | 130.9° | 133.4° |
| C6 | C5 | C10 | 119.8° | 119.5° |
| C5 | C6 | H4 | 121.0° | 120.1° |
| C7 | C8 | C9 | 120.1° | 120.4° |
| C7 | C8 | H5 | 120.0° | 119.8° |
| C8 | C9 | C10 | 118.1° | 119.9° |
| C9 | C8 | H5 | 119.9° | 119.8° |
| C8 | C9 | H6 | 120.9° | 120.0° |
| N1 | C5 | C10 | 109.3° | 107.1° |
| C5 | N1 | C4 | 105.2° | 109.6° |
| C5 | C10 | C9 | 122.1° | 120.1° |
| C5 | C10 | N2 | 105.6° | 106.1° |
| N1 | C4 | N2 | 112.2° | 109.9° |
| N1 | C4 | N | 122.9° | 125.0° |
| O2 | C3 | N | 123.1° | 120.0° |
| O2 | C3 | C2 | 121.1° | 120.0° |
| C9 | C10 | N2 | 132.4° | 133.8° |
| C10 | C9 | H6 | 121.0° | 120.1° |
| C10 | N2 | C4 | 107.6° | 107.2° |
| C10 | N2 | H | 126.2° | 126.4° |
| N2 | C4 | N | 124.7° | 125.1° |
| C4 | N2 | H | 126.2° | 126.4° |
| C4 | N | C3 | 124.1° | 120.0° |
| C4 | N | H3 | 118.0° | 120.0° |
| N | C3 | C2 | 115.8° | 120.0° |
| C3 | N | H3 | 118.0° | 120.0° |
| C3 | C2 | C1 | 131.2° | 126.0° |
| C3 | C2 | O3 | 118.7° | 126.0° |
| C2 | C1 | C | 106.5° | 106.7° |
| C1 | C2 | O3 | 110.0° | 108.0° |
| C2 | C1 | H2 | 126.8° | 126.7° |
| C1 | C | C25 | 106.8° | 107.1° |
| C | C1 | H2 | 126.7° | 126.6° |
| C1 | C | H1 | 126.6° | 126.4° |
| C2 | O3 | C25 | 106.0° | 109.4° |
| C | C25 | O3 | 110.6° | 108.8° |
| C | C25 | H16 | 124.7° | 125.6° |
| C25 | C | H1 | 126.6° | 126.5° |
| O3 | C25 | H16 | 124.7° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C23 | C22 | C18 | 177.3° | 180.0° |
| F | C23 | C22 | C21 | 178.7° | 180.0° |
| F | C23 | C18 | N4 | 1.3° | 0.2° |
| F | C23 | C18 | C19 | 179.8° | 180.0° |
| F | C23 | C22 | H15 | 1.3° | 0.0° |
| C23 | C22 | C21 | H15 | 180.0° | 180.0° |
| C22 | C23 | C18 | N4 | 178.7° | 179.8° |
| C22 | C23 | C18 | C19 | 2.4° | 0.0° |
| C23 | C22 | C21 | C20 | 0.6° | 0.0° |
| C23 | C22 | C21 | H14 | 179.4° | 180.0° |
| C18 | C23 | C22 | C21 | 1.4° | 0.0° |
| C23 | C18 | N4 | C19 | 178.9° | 179.8° |
| C23 | C18 | N4 | C17 | 172.2° | 154.1° |
| C23 | C18 | C19 | C20 | 1.5° | 0.1° |
| C23 | C18 | C19 | H13 | 178.5° | 180.0° |
| C18 | C23 | C22 | H15 | 178.6° | 180.0° |
| C23 | C18 | N4 | H12 | 7.8° | 25.9° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.4° | 0.0° |
| C22 | C21 | C20 | C24 | 178.4° | 180.0° |
| C18 | N4 | C17 | H12 | 180.0° | 180.0° |
| C18 | N4 | C17 | N3 | 175.5° | 176.3° |
| C18 | N4 | C17 | O1 | 12.0° | 3.7° |
| N4 | C18 | C19 | C20 | 179.6° | 179.7° |
| N4 | C18 | C19 | H13 | 0.4° | 0.2° |
| C17 | N4 | C18 | C19 | 8.9° | 25.6° |
| N4 | C17 | N3 | O1 | 172.4° | 180.0° |
| N4 | C17 | N3 | C14 | 170.5° | 175.6° |
| N4 | C17 | N3 | H11 | 9.5° | 4.5° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | N3 | 175.8° | 180.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | O | 176.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.3° |
| C13 | C14 | N3 | C17 | 170.9° | 35.1° |
| C13 | C14 | N3 | C15 | 175.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C13 | C14 | N3 | H11 | 9.1° | 144.8° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C24 | 179.5° | 180.0° |
| C19 | C18 | N4 | H12 | 171.0° | 154.3° |
| C17 | N3 | C14 | H11 | 180.0° | 179.9° |
| C17 | N3 | C14 | C15 | 5.0° | 144.9° |
| N3 | C17 | N4 | H12 | 4.5° | 3.7° |
| C14 | N3 | C17 | O1 | 2.0° | 4.4° |
| N3 | C14 | C15 | C16 | 175.6° | 179.7° |
| N3 | C14 | C13 | H8 | 4.2° | 0.0° |
| N3 | C14 | C15 | H9 | 4.4° | 0.0° |
| C12 | C11 | O | C16 | 177.2° | 179.7° |
| C12 | C11 | O | C7 | 158.2° | 174.2° |
| C12 | C11 | C16 | C15 | 0.5° | 0.5° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C12 | C11 | C16 | H10 | 179.5° | 179.7° |
| C21 | C20 | C19 | C24 | 179.8° | 180.0° |
| C21 | C20 | C24 | F3 | 18.0° | 150.0° |
| C21 | C20 | C24 | F1 | 138.0° | 90.0° |
| C21 | C20 | C24 | F2 | 102.4° | 30.0° |
| C21 | C20 | C19 | H13 | 179.7° | 180.0° |
| C20 | C21 | C22 | H15 | 179.4° | 180.0° |
| O1 | C17 | N3 | H11 | 178.1° | 175.5° |
| O1 | C17 | N4 | H12 | 168.0° | 176.3° |
| C14 | C15 | C16 | C11 | 0.2° | 0.5° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| C14 | C15 | C16 | H10 | 179.7° | 179.7° |
| C15 | C14 | N3 | H11 | 175.0° | 35.2° |
| C19 | C20 | C24 | F3 | 162.2° | 30.0° |
| C19 | C20 | C24 | F1 | 42.2° | 90.0° |
| C19 | C20 | C24 | F2 | 77.4° | 150.0° |
| C19 | C20 | C21 | H14 | 178.6° | 179.9° |
| O | C11 | C16 | C15 | 176.6° | 179.8° |
| C11 | O | C7 | C6 | 139.4° | 66.1° |
| C11 | O | C7 | C8 | 43.4° | 113.9° |
| O | C11 | C12 | H7 | 3.0° | 0.0° |
| O | C11 | C16 | H10 | 3.4° | 0.0° |
| C16 | C11 | O | C7 | 24.6° | 5.5° |
| C11 | C16 | C15 | H10 | 180.0° | 179.8° |
| C16 | C11 | C12 | H7 | 179.7° | 179.7° |
| C11 | C16 | C15 | H9 | 179.8° | 179.7° |
| C20 | C24 | F3 | F1 | 123.6° | 119.9° |
| C20 | C24 | F3 | F2 | 123.8° | 120.0° |
| C20 | C24 | F1 | F2 | 123.3° | 120.0° |
| C24 | C20 | C19 | H13 | 0.5° | 0.0° |
| C24 | C20 | C21 | H14 | 1.6° | 0.0° |
| O | C7 | C6 | C8 | 177.2° | 180.0° |
| O | C7 | C6 | C5 | 176.8° | 180.0° |
| O | C7 | C8 | C9 | 177.1° | 180.0° |
| O | C7 | C6 | H4 | 3.2° | 0.0° |
| O | C7 | C8 | H5 | 2.9° | 0.1° |
| F3 | C24 | F1 | F2 | 112.9° | 120.1° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | N1 | 178.5° | 179.9° |
| C7 | C6 | C5 | C10 | 1.0° | 0.2° |
| C6 | C7 | C8 | H5 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | N1 | C10 | 179.5° | 179.8° |
| C6 | C5 | N1 | C4 | 179.8° | 180.0° |
| C6 | C5 | C10 | C9 | 1.2° | 0.5° |
| C6 | C5 | C10 | N2 | 179.0° | 179.8° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C6 | H4 | 179.6° | 180.0° |
| C7 | C8 | C9 | H6 | 179.9° | 180.0° |
| C8 | C9 | C10 | C5 | 0.8° | 0.5° |
| C8 | C9 | C10 | H6 | 180.0° | 179.7° |
| C8 | C9 | C10 | N2 | 179.5° | 179.5° |
| N1 | C5 | C10 | C9 | 178.3° | 179.6° |
| N1 | C5 | C10 | N2 | 1.5° | 0.4° |
| C5 | N1 | C4 | N2 | 1.0° | 0.0° |
| C5 | N1 | C4 | N | 176.4° | 179.7° |
| N1 | C5 | C6 | H4 | 1.6° | 0.1° |
| C10 | C5 | N1 | C4 | 0.3° | 0.2° |
| C5 | C10 | C9 | N2 | 179.7° | 179.0° |
| C5 | C10 | N2 | C4 | 2.0° | 0.4° |
| C10 | C5 | C6 | H4 | 179.0° | 179.7° |
| C5 | C10 | C9 | H6 | 179.2° | 179.8° |
| C5 | C10 | N2 | H | 178.0° | 179.6° |
| N1 | C4 | N2 | C10 | 2.0° | 0.3° |
| N1 | C4 | N2 | N | 177.4° | 179.7° |
| N1 | C4 | N | C3 | 1.9° | 179.7° |
| N1 | C4 | N | H3 | 178.1° | 0.3° |
| N1 | C4 | N2 | H | 178.0° | 179.7° |
| O2 | C3 | N | C4 | 0.4° | 0.1° |
| O2 | C3 | N | C2 | 179.1° | 179.9° |
| O2 | C3 | C2 | C1 | 1.7° | 0.0° |
| O2 | C3 | C2 | O3 | 176.7° | 180.0° |
| O2 | C3 | N | H3 | 179.6° | 180.0° |
| C9 | C10 | N2 | C4 | 177.8° | 179.5° |
| C10 | C9 | C8 | H5 | 179.9° | 179.6° |
| C9 | C10 | N2 | H | 2.3° | 0.5° |
| C10 | N2 | C4 | H | 180.0° | 180.0° |
| C10 | N2 | C4 | N | 175.4° | 180.0° |
| N2 | C10 | C9 | H6 | 0.5° | 0.8° |
| N2 | C4 | N | C3 | 175.2° | 0.1° |
| N2 | C4 | N | H3 | 4.8° | 180.0° |
| C4 | N | C3 | H3 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 179.5° | 180.0° |
| N | C4 | N2 | H | 4.6° | 0.1° |
| N | C3 | C2 | C1 | 179.2° | 180.0° |
| N | C3 | C2 | O3 | 2.5° | 0.0° |
| C3 | C2 | C1 | O3 | 178.5° | 180.0° |
| C3 | C2 | C1 | C | 178.5° | 180.0° |
| C3 | C2 | O3 | C25 | 178.7° | 180.0° |
| C3 | C2 | C1 | H2 | 1.6° | 0.3° |
| C2 | C3 | N | H3 | 0.5° | 0.0° |
| C2 | C1 | C | H2 | 180.0° | 179.7° |
| C2 | C1 | C | C25 | 0.0° | 0.0° |
| C1 | C2 | O3 | C25 | 0.0° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C | C1 | C2 | O3 | 0.0° | 0.0° |
| C1 | C | C25 | H1 | 180.0° | 180.0° |
| C1 | C | C25 | O3 | 0.0° | 0.0° |
| C1 | C | C25 | H16 | 179.9° | 179.9° |
| C2 | O3 | C25 | C | 0.0° | 0.0° |
| O3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | O3 | C25 | H16 | 179.9° | 179.9° |
| C | C25 | O3 | H16 | 180.0° | 179.9° |
| C25 | C | C1 | H2 | 180.0° | 179.8° |
| O3 | C25 | C | H1 | 180.0° | 179.9° |
| H2 | C1 | C | H1 | 0.0° | 0.2° |
| H5 | C8 | C9 | H6 | 0.1° | 0.1° |
| H7 | C12 | C13 | H8 | 0.0° | 0.0° |
| H9 | C15 | C16 | H10 | 0.2° | 0.0° |
| H14 | C21 | C22 | H15 | 0.6° | 0.0° |
| H16 | C25 | C | H1 | 0.1° | 0.0° |
