B5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| F1 | C24 | sing | 1.40Å | 1.33Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C16 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
| C24 | F2 | sing | 1.40Å | 1.34Å | |
| C24 | F | sing | 1.40Å | 1.33Å | |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
| C21 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C22 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | N | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N | C12 | sing | 1.47Å | 1.48Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | C3 | 120.1° | 120.2° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C5 | C4 | H3 | 119.9° | 119.9° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C5 | C6 | H1 | 119.7° | 120.1° |
| C6 | C5 | H2 | 119.9° | 119.9° |
| C4 | C3 | C2 | 120.9° | 120.1° |
| C3 | C4 | H3 | 119.9° | 119.9° |
| C4 | C3 | H4 | 119.6° | 120.0° |
| C6 | C7 | C2 | 119.3° | 119.8° |
| C6 | C7 | C8 | 117.6° | 120.1° |
| C7 | C6 | H1 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.6° | 120.7° |
| C18 | C17 | C16 | 118.1° | 119.9° |
| C17 | C18 | H25 | 119.7° | 119.7° |
| C18 | C17 | H26 | 120.9° | 120.1° |
| C18 | C19 | C20 | 120.8° | 120.4° |
| C18 | C19 | H24 | 119.6° | 119.8° |
| C19 | C18 | H25 | 119.7° | 119.6° |
| C17 | C16 | N1 | 132.9° | 133.6° |
| C17 | C16 | C21 | 121.7° | 119.4° |
| C16 | C17 | H26 | 120.9° | 120.1° |
| C3 | C2 | C7 | 119.0° | 119.8° |
| C3 | C2 | C1 | 118.9° | 120.1° |
| C2 | C3 | H4 | 119.6° | 119.9° |
| F1 | C24 | F2 | 104.6° | 109.5° |
| F1 | C24 | F | 105.1° | 109.5° |
| F1 | C24 | C23 | 113.0° | 109.5° |
| C19 | C20 | C21 | 118.8° | 119.7° |
| C19 | C20 | H23 | 120.6° | 120.2° |
| C20 | C19 | H24 | 119.6° | 119.8° |
| C2 | C7 | C8 | 123.1° | 120.1° |
| C7 | C2 | C1 | 121.9° | 120.1° |
| C7 | C8 | C23 | 125.3° | 120.1° |
| C7 | C8 | C9 | 116.4° | 120.2° |
| C2 | C1 | C | 114.6° | 109.4° |
| C2 | C1 | H5 | 108.2° | 109.5° |
| C2 | C1 | H6 | 108.2° | 109.5° |
| N1 | C16 | C21 | 105.4° | 107.0° |
| C16 | N1 | C15 | 107.1° | 109.7° |
| C16 | C21 | C20 | 119.8° | 119.9° |
| C16 | C21 | N2 | 109.5° | 106.0° |
| F2 | C24 | F | 109.0° | 109.5° |
| F2 | C24 | C23 | 112.0° | 109.5° |
| F | C24 | C23 | 112.7° | 109.5° |
| C24 | C23 | C8 | 121.1° | 120.1° |
| C24 | C23 | C22 | 119.0° | 120.0° |
| C20 | C21 | N2 | 130.7° | 134.1° |
| C21 | C20 | H23 | 120.6° | 120.2° |
| C23 | C8 | C9 | 118.3° | 119.8° |
| C8 | C23 | C22 | 119.8° | 119.9° |
| C8 | C9 | C10 | 121.0° | 119.9° |
| C8 | C9 | H12 | 119.5° | 120.1° |
| N1 | C15 | N2 | 112.8° | 110.1° |
| N1 | C15 | C14 | 123.2° | 125.0° |
| C21 | N2 | C15 | 105.2° | 107.3° |
| C21 | N2 | H21 | 127.4° | 126.4° |
| C23 | C22 | C11 | 121.6° | 120.1° |
| C23 | C22 | H10 | 119.2° | 120.0° |
| C | C1 | H5 | 108.2° | 109.5° |
| C | C1 | H6 | 108.2° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C9 | C10 | H11 | 119.4° | 120.0° |
| C10 | C9 | H12 | 119.5° | 120.0° |
| N2 | C15 | C14 | 124.0° | 125.0° |
| C15 | N2 | H21 | 127.4° | 126.3° |
| C15 | C14 | C13 | 114.3° | 109.5° |
| C15 | C14 | H19 | 108.3° | 109.5° |
| C15 | C14 | H20 | 108.3° | 109.5° |
| C22 | C11 | C10 | 118.1° | 120.2° |
| C22 | C11 | C12 | 121.5° | 119.9° |
| C11 | C22 | H10 | 119.2° | 119.9° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C11 | C10 | H11 | 119.4° | 119.9° |
| C14 | C13 | N | 112.1° | 109.5° |
| C14 | C13 | H17 | 108.8° | 109.4° |
| C14 | C13 | H18 | 108.8° | 109.5° |
| C13 | C14 | H19 | 108.3° | 109.5° |
| C13 | C14 | H20 | 108.2° | 109.5° |
| C13 | N | C12 | 114.2° | 111.0° |
| C13 | N | H15 | 108.3° | 111.1° |
| N | C13 | H17 | 108.8° | 109.5° |
| N | C13 | H18 | 108.8° | 109.5° |
| C11 | C12 | N | 114.9° | 109.5° |
| C11 | C12 | H13 | 108.1° | 109.5° |
| C11 | C12 | H14 | 108.1° | 109.5° |
| N | C12 | H13 | 108.1° | 109.5° |
| N | C12 | H14 | 108.1° | 109.5° |
| C12 | N | H15 | 108.3° | 111.0° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.7° | 0.1° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H1 | 179.3° | 180.0° |
| C5 | C4 | C3 | H4 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 179.1° | 179.7° |
| C6 | C5 | C4 | H3 | 179.4° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.2° | 0.0° |
| C4 | C3 | C2 | C1 | 175.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.4° | 179.9° |
| C6 | C7 | C2 | C3 | 1.1° | 0.0° |
| C6 | C7 | C2 | C8 | 179.2° | 179.7° |
| C6 | C7 | C2 | C1 | 175.0° | 179.7° |
| C6 | C7 | C8 | C23 | 82.7° | 72.8° |
| C6 | C7 | C8 | C9 | 97.9° | 107.2° |
| C7 | C6 | C5 | H2 | 179.3° | 180.0° |
| C17 | C18 | C19 | H25 | 180.0° | 179.8° |
| C18 | C17 | C16 | H26 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.1° |
| C18 | C17 | C16 | N1 | 177.4° | 179.7° |
| C18 | C17 | C16 | C21 | 0.3° | 0.1° |
| C17 | C18 | C19 | H24 | 179.3° | 179.9° |
| C19 | C18 | C17 | C16 | 1.3° | 0.1° |
| C18 | C19 | C20 | H24 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.0° | 0.0° |
| C18 | C19 | C20 | H23 | 179.0° | 180.0° |
| C19 | C18 | C17 | H26 | 178.7° | 180.0° |
| C17 | C16 | N1 | C21 | 178.0° | 179.7° |
| C17 | C16 | C21 | C20 | 1.3° | 0.0° |
| C17 | C16 | N1 | C15 | 177.3° | 180.0° |
| C17 | C16 | C21 | N2 | 177.3° | 179.9° |
| C16 | C17 | C18 | H25 | 178.7° | 180.0° |
| C3 | C2 | C7 | C1 | 176.1° | 179.7° |
| C3 | C2 | C7 | C8 | 178.1° | 179.7° |
| C3 | C2 | C1 | C | 67.7° | 94.0° |
| C2 | C3 | C4 | H3 | 179.6° | 180.0° |
| C3 | C2 | C1 | H5 | 171.5° | 26.0° |
| C3 | C2 | C1 | H6 | 53.0° | 146.0° |
| F1 | C24 | F2 | F | 111.9° | 120.0° |
| F1 | C24 | F2 | C23 | 122.7° | 120.0° |
| F1 | C24 | F | C23 | 123.5° | 120.0° |
| F1 | C24 | C23 | C8 | 57.1° | 65.4° |
| F1 | C24 | C23 | C22 | 126.9° | 114.3° |
| C19 | C20 | C21 | C16 | 1.9° | 0.0° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C19 | C20 | C21 | N2 | 176.3° | 179.9° |
| C20 | C19 | C18 | H25 | 179.3° | 179.9° |
| C2 | C7 | C8 | C23 | 98.1° | 107.6° |
| C2 | C7 | C8 | C9 | 81.3° | 72.5° |
| C7 | C2 | C1 | C | 116.2° | 86.3° |
| C2 | C7 | C6 | H1 | 179.8° | 179.9° |
| C7 | C2 | C3 | H4 | 178.8° | 179.9° |
| C7 | C2 | C1 | H5 | 4.6° | 153.7° |
| C7 | C2 | C1 | H6 | 123.0° | 33.7° |
| C8 | C7 | C2 | C1 | 5.9° | 0.0° |
| C7 | C8 | C23 | C24 | 4.1° | 0.0° |
| C7 | C8 | C23 | C9 | 179.4° | 180.0° |
| C7 | C8 | C23 | C22 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 179.3° | 179.9° |
| C8 | C7 | C6 | H1 | 1.0° | 0.4° |
| C7 | C8 | C9 | H12 | 0.7° | 0.1° |
| C2 | C1 | C | H5 | 120.8° | 120.0° |
| C2 | C1 | C | H6 | 120.8° | 120.0° |
| C1 | C2 | C3 | H4 | 5.0° | 0.3° |
| C2 | C1 | H5 | H6 | 117.7° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 60.0° |
| C2 | C1 | C | H8 | 60.0° | 180.0° |
| C2 | C1 | C | H9 | 60.0° | 60.1° |
| N1 | C16 | C21 | C20 | 179.6° | 179.8° |
| N1 | C16 | C21 | N2 | 1.0° | 0.2° |
| C16 | N1 | C15 | N2 | 0.1° | 0.4° |
| C16 | N1 | C15 | C14 | 179.6° | 179.9° |
| N1 | C16 | C17 | H26 | 2.6° | 0.4° |
| C16 | C21 | C20 | N2 | 178.2° | 179.9° |
| C21 | C16 | N1 | C15 | 0.7° | 0.4° |
| C16 | C21 | N2 | C15 | 0.9° | 0.0° |
| C16 | C21 | N2 | H21 | 179.1° | 180.0° |
| C16 | C21 | C20 | H23 | 178.1° | 180.0° |
| C21 | C16 | C17 | H26 | 179.7° | 180.0° |
| F2 | C24 | F | C23 | 124.9° | 120.0° |
| F2 | C24 | C23 | C8 | 60.7° | 174.6° |
| F2 | C24 | C23 | C22 | 115.3° | 5.7° |
| F | C24 | C23 | C8 | 176.1° | 54.6° |
| F | C24 | C23 | C22 | 7.9° | 125.7° |
| C24 | C23 | C8 | C22 | 176.0° | 179.7° |
| C24 | C23 | C8 | C9 | 175.4° | 179.9° |
| C24 | C23 | C22 | C11 | 175.4° | 180.0° |
| C24 | C23 | C22 | H10 | 4.6° | 0.1° |
| C20 | C21 | N2 | C15 | 179.3° | 180.0° |
| C20 | C21 | N2 | H21 | 0.7° | 0.1° |
| C21 | C20 | C19 | H24 | 179.1° | 180.0° |
| C23 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C23 | C22 | C11 | 0.7° | 0.3° |
| C8 | C23 | C22 | H10 | 179.3° | 179.7° |
| C23 | C8 | C9 | H12 | 179.8° | 180.0° |
| C9 | C8 | C23 | C22 | 0.6° | 0.3° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.2° |
| C8 | C9 | C10 | H11 | 179.0° | 180.0° |
| N1 | C15 | N2 | C21 | 0.5° | 0.3° |
| N1 | C15 | N2 | C14 | 179.5° | 179.7° |
| N1 | C15 | C14 | C13 | 7.6° | 55.4° |
| N1 | C15 | C14 | H19 | 113.1° | 175.4° |
| N1 | C15 | C14 | H20 | 128.3° | 64.7° |
| N1 | C15 | N2 | H21 | 179.6° | 179.8° |
| C21 | N2 | C15 | H21 | 180.0° | 180.0° |
| C21 | N2 | C15 | C14 | 179.0° | 179.9° |
| N2 | C21 | C20 | H23 | 3.7° | 0.0° |
| C23 | C22 | C11 | H10 | 180.0° | 180.0° |
| C23 | C22 | C11 | C10 | 0.2° | 0.1° |
| C23 | C22 | C11 | C12 | 178.8° | 180.0° |
| C | C1 | H5 | H6 | 117.6° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C9 | C10 | C11 | C22 | 1.0° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 178.0° | 179.8° |
| N2 | C15 | C14 | C13 | 171.8° | 125.0° |
| N2 | C15 | C14 | H19 | 67.5° | 5.0° |
| N2 | C15 | C14 | H20 | 51.1° | 115.0° |
| C15 | C14 | C13 | H19 | 120.7° | 120.0° |
| C15 | C14 | C13 | H20 | 120.7° | 120.0° |
| C15 | C14 | C13 | N | 115.7° | 180.0° |
| C15 | C14 | C13 | H17 | 4.7° | 60.0° |
| C15 | C14 | C13 | H18 | 123.9° | 60.0° |
| C15 | C14 | H19 | H20 | 117.8° | 120.0° |
| C14 | C15 | N2 | H21 | 1.0° | 0.1° |
| C22 | C11 | C10 | C12 | 179.0° | 179.9° |
| C22 | C11 | C12 | N | 76.8° | 90.0° |
| C22 | C11 | C10 | H11 | 179.0° | 180.0° |
| C22 | C11 | C12 | H13 | 44.0° | 150.0° |
| C22 | C11 | C12 | H14 | 162.4° | 30.0° |
| C10 | C11 | C12 | N | 102.1° | 90.1° |
| C10 | C11 | C22 | H10 | 179.9° | 180.0° |
| C11 | C10 | C9 | H12 | 179.0° | 179.8° |
| C10 | C11 | C12 | H13 | 137.1° | 29.9° |
| C10 | C11 | C12 | H14 | 18.7° | 149.9° |
| C14 | C13 | N | H17 | 120.4° | 119.9° |
| C14 | C13 | N | H18 | 120.4° | 120.0° |
| C14 | C13 | N | C12 | 132.1° | 180.0° |
| C14 | C13 | N | H15 | 11.4° | 56.0° |
| C14 | C13 | H17 | H18 | 118.8° | 120.0° |
| C13 | C14 | H19 | H20 | 117.8° | 120.0° |
| C13 | N | C12 | C11 | 64.4° | 179.9° |
| C13 | N | C12 | H15 | 120.7° | 124.0° |
| C13 | N | C12 | H13 | 174.8° | 60.1° |
| C13 | N | C12 | H14 | 56.4° | 60.0° |
| N | C13 | H17 | H18 | 118.8° | 120.0° |
| N | C13 | C14 | H19 | 123.6° | 60.0° |
| N | C13 | C14 | H20 | 5.0° | 60.0° |
| C11 | C12 | N | H13 | 120.8° | 120.0° |
| C11 | C12 | N | H14 | 120.8° | 120.0° |
| C12 | C11 | C22 | H10 | 1.2° | 0.1° |
| C12 | C11 | C10 | H11 | 2.0° | 0.1° |
| C11 | C12 | H13 | H14 | 117.5° | 120.0° |
| C11 | C12 | N | H15 | 174.9° | 56.0° |
| N | C12 | H13 | H14 | 117.5° | 120.0° |
| C12 | N | C13 | H17 | 107.5° | 60.1° |
| C12 | N | C13 | H18 | 11.7° | 60.0° |
| H1 | C6 | C5 | H2 | 0.7° | 0.0° |
| H2 | C5 | C4 | H3 | 0.6° | 0.0° |
| H3 | C4 | C3 | H4 | 0.4° | 0.0° |
| H5 | C1 | C | H7 | 59.2° | 60.0° |
| H5 | C1 | C | H8 | 179.2° | 60.0° |
| H5 | C1 | C | H9 | 60.7° | 180.0° |
| H6 | C1 | C | H7 | 59.2° | 180.0° |
| H6 | C1 | C | H8 | 60.8° | 60.0° |
| H6 | C1 | C | H9 | 179.2° | 59.9° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
| H11 | C10 | C9 | H12 | 1.0° | 0.0° |
| H13 | C12 | N | H15 | 54.1° | 63.9° |
| H14 | C12 | N | H15 | 64.3° | 176.0° |
| H15 | N | C13 | H17 | 131.8° | 63.9° |
| H15 | N | C13 | H18 | 109.0° | 176.0° |
| H17 | C13 | C14 | H19 | 116.0° | 180.0° |
| H17 | C13 | C14 | H20 | 125.4° | 60.0° |
| H18 | C13 | C14 | H19 | 3.2° | 60.0° |
| H18 | C13 | C14 | H20 | 115.4° | 180.0° |
| H23 | C20 | C19 | H24 | 1.0° | 0.0° |
| H24 | C19 | C18 | H25 | 0.7° | 0.1° |
| H25 | C18 | C17 | H26 | 1.3° | 0.1° |
