B49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C14 | sing | 1.51Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | C3 | sing | 1.51Å | 1.50Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.41Å | 1.44Å | Aromatic |
| C15 | F29 | sing | 1.35Å | 1.33Å | |
| C17 | C20 | sing | 1.48Å | 1.46Å | |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.51Å | |
| C20 | C12 | doub | 1.38Å | 1.35Å | |
| C21 | N24 | sing | 1.34Å | 1.38Å | |
| C21 | O27 | doub | 1.22Å | 1.20Å | |
| C22 | C19 | sing | 1.47Å | 1.47Å | |
| C22 | N25 | sing | 1.35Å | 1.39Å | |
| C22 | O28 | doub | 1.22Å | 1.23Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C12 | C18 | sing | 1.41Å | 1.43Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N23 | sing | 1.34Å | 1.37Å | Aromatic |
| C16 | N24 | sing | 1.39Å | 1.38Å | |
| C18 | N23 | sing | 1.38Å | 1.36Å | Aromatic |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N25 | C37 | sing | 1.47Å | 1.47Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C39 | sing | 1.47Å | 1.47Å | |
| N4 | C40 | sing | 1.47Å | 1.47Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C39 | C42 | sing | 1.53Å | 1.54Å | |
| C37 | H14 | sing | 1.09Å | 1.10Å | |
| C37 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C39 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| C40 | H21 | sing | 1.09Å | 1.10Å | |
| C41 | H22 | sing | 1.09Å | 1.10Å | |
| C41 | H23 | sing | 1.09Å | 1.10Å | |
| C41 | H24 | sing | 1.09Å | 1.10Å | |
| C42 | H25 | sing | 1.09Å | 1.10Å | |
| C42 | H26 | sing | 1.09Å | 1.10Å | |
| C42 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C4 | H4 | 109.5° | 109.5° |
| C14 | C4 | H4A | 109.5° | 109.5° |
| C14 | C4 | H4B | 109.4° | 109.4° |
| C4 | C14 | C19 | 132.9° | 125.7° |
| C4 | C14 | N23 | 119.8° | 125.6° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H4 | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.4° | 109.5° |
| C6 | C5 | C15 | 119.7° | 120.6° |
| C6 | C5 | H5 | 120.2° | 119.7° |
| C5 | C6 | C16 | 117.3° | 120.1° |
| C5 | C6 | H6 | 121.3° | 119.9° |
| C15 | C5 | H5 | 120.1° | 119.7° |
| C5 | C15 | C7 | 121.9° | 120.0° |
| C5 | C15 | F29 | 119.8° | 120.0° |
| C16 | C6 | H6 | 121.4° | 120.0° |
| C6 | C16 | C17 | 122.9° | 119.2° |
| C6 | C16 | N24 | 127.0° | 131.7° |
| C15 | C7 | C17 | 117.9° | 119.7° |
| C15 | C7 | H7 | 121.1° | 120.2° |
| C7 | C15 | F29 | 118.2° | 120.0° |
| C17 | C7 | H7 | 121.0° | 120.1° |
| C7 | C17 | C20 | 133.3° | 133.3° |
| C7 | C17 | C16 | 120.2° | 120.4° |
| C3 | C13 | C18 | 126.6° | 126.6° |
| C3 | C13 | C19 | 125.8° | 126.6° |
| C13 | C3 | H3 | 109.5° | 109.5° |
| C13 | C3 | H3A | 109.5° | 109.5° |
| C13 | C3 | H3B | 109.5° | 109.5° |
| C18 | C13 | C19 | 107.6° | 106.8° |
| C13 | C18 | C12 | 130.2° | 126.0° |
| C13 | C18 | N23 | 107.1° | 108.0° |
| C13 | C19 | C22 | 126.0° | 126.4° |
| C13 | C19 | C14 | 106.5° | 107.2° |
| C20 | C17 | C16 | 106.5° | 106.4° |
| C17 | C20 | C21 | 106.2° | 105.1° |
| C17 | C20 | C12 | 120.2° | 127.4° |
| C17 | C16 | N24 | 110.1° | 109.1° |
| C21 | C20 | C12 | 133.5° | 127.5° |
| C20 | C21 | N24 | 105.5° | 108.1° |
| C20 | C21 | O27 | 128.3° | 125.9° |
| C20 | C12 | C18 | 132.2° | 120.0° |
| C20 | C12 | H12 | 113.9° | 120.0° |
| N24 | C21 | O27 | 126.3° | 126.0° |
| C21 | N24 | C16 | 111.7° | 111.4° |
| C21 | N24 | HN24 | 124.1° | 124.4° |
| C19 | C22 | N25 | 115.2° | 120.0° |
| C19 | C22 | O28 | 121.4° | 120.0° |
| C22 | C19 | C14 | 127.4° | 126.4° |
| N25 | C22 | O28 | 123.5° | 120.0° |
| C22 | N25 | HN25 | 116.8° | 120.0° |
| C22 | N25 | C37 | 126.4° | 120.0° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.4° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| C18 | C12 | H12 | 113.9° | 120.0° |
| C12 | C18 | N23 | 122.7° | 126.0° |
| C19 | C14 | N23 | 107.3° | 108.8° |
| C14 | N23 | C18 | 111.5° | 109.2° |
| C14 | N23 | HN23 | 124.3° | 125.4° |
| C16 | N24 | HN24 | 124.1° | 124.3° |
| C18 | N23 | HN23 | 124.3° | 125.4° |
| HN25 | N25 | C37 | 116.8° | 120.0° |
| N25 | C37 | C38 | 120.0° | 109.5° |
| N25 | C37 | H14 | 106.1° | 109.5° |
| N25 | C37 | H15 | 106.1° | 109.5° |
| C37 | C38 | N4 | 120.1° | 109.5° |
| C38 | C37 | H14 | 106.1° | 109.5° |
| C38 | C37 | H15 | 106.1° | 109.5° |
| C37 | C38 | H16 | 106.1° | 109.5° |
| C37 | C38 | H17 | 106.1° | 109.5° |
| C38 | N4 | C39 | 120.0° | 111.0° |
| C38 | N4 | C40 | 120.0° | 111.0° |
| N4 | C38 | H16 | 106.1° | 109.4° |
| N4 | C38 | H17 | 106.1° | 109.5° |
| C39 | N4 | C40 | 120.0° | 111.0° |
| N4 | C39 | C42 | 120.0° | 109.5° |
| N4 | C39 | H18 | 106.1° | 109.5° |
| N4 | C39 | H19 | 106.1° | 109.4° |
| N4 | C40 | C41 | 120.0° | 109.5° |
| N4 | C40 | H20 | 106.1° | 109.5° |
| N4 | C40 | H21 | 106.1° | 109.5° |
| C41 | C40 | H20 | 106.1° | 109.4° |
| C41 | C40 | H21 | 106.1° | 109.4° |
| C40 | C41 | H22 | 109.5° | 109.5° |
| C40 | C41 | H23 | 109.5° | 109.4° |
| C40 | C41 | H24 | 109.4° | 109.5° |
| C42 | C39 | H18 | 106.1° | 109.5° |
| C42 | C39 | H19 | 106.1° | 109.5° |
| C39 | C42 | H25 | 109.5° | 109.5° |
| C39 | C42 | H26 | 109.5° | 109.5° |
| C39 | C42 | H27 | 109.4° | 109.5° |
| H14 | C37 | H15 | 112.6° | 109.5° |
| H16 | C38 | H17 | 112.6° | 109.5° |
| H18 | C39 | H19 | 112.6° | 109.5° |
| H20 | C40 | H21 | 112.6° | 109.5° |
| H22 | C41 | H23 | 109.5° | 109.5° |
| H22 | C41 | H24 | 109.4° | 109.5° |
| H23 | C41 | H24 | 109.5° | 109.4° |
| H25 | C42 | H26 | 109.5° | 109.5° |
| H25 | C42 | H27 | 109.5° | 109.4° |
| H26 | C42 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C4 | H4 | H4A | 120.0° | 120.0° |
| C14 | C4 | H4 | H4B | 120.0° | 119.9° |
| C14 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C14 | C19 | C13 | 179.8° | 180.0° |
| C4 | C14 | C19 | C22 | 0.1° | 0.0° |
| C4 | C14 | C19 | N23 | 180.0° | 179.8° |
| C4 | C14 | N23 | C18 | 180.0° | 179.8° |
| C4 | C14 | N23 | HN23 | 0.0° | 0.3° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H4 | C4 | C14 | C19 | 90.0° | 90.0° |
| H4 | C4 | C14 | N23 | 90.0° | 90.2° |
| H4A | C4 | C14 | C19 | 150.0° | 150.0° |
| H4A | C4 | C14 | N23 | 30.0° | 29.8° |
| H4B | C4 | C14 | C19 | 30.0° | 30.0° |
| H4B | C4 | C14 | N23 | 150.0° | 149.8° |
| C6 | C5 | C15 | H5 | 180.0° | 179.7° |
| C5 | C6 | C16 | H6 | 180.0° | 179.9° |
| C6 | C5 | C15 | C7 | 0.4° | 0.0° |
| C6 | C5 | C15 | F29 | 179.6° | 180.0° |
| C5 | C6 | C16 | C17 | 0.1° | 0.0° |
| C5 | C6 | C16 | N24 | 179.8° | 180.0° |
| C15 | C5 | C6 | C16 | 0.2° | 0.1° |
| C15 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C15 | C7 | F29 | 180.0° | 180.0° |
| C5 | C15 | C7 | C17 | 0.2° | 0.0° |
| C5 | C15 | C7 | H7 | 179.8° | 180.0° |
| H5 | C5 | C6 | C16 | 179.8° | 179.7° |
| H5 | C5 | C6 | H6 | 0.2° | 0.4° |
| H5 | C5 | C15 | C7 | 179.6° | 179.7° |
| H5 | C5 | C15 | F29 | 0.4° | 0.3° |
| C6 | C16 | C17 | C7 | 0.3° | 0.0° |
| C6 | C16 | C17 | C20 | 179.4° | 179.9° |
| C6 | C16 | C17 | N24 | 179.7° | 180.0° |
| C6 | C16 | N24 | C21 | 179.4° | 180.0° |
| C6 | C16 | N24 | HN24 | 0.6° | 0.0° |
| H6 | C6 | C16 | C17 | 179.9° | 179.9° |
| H6 | C6 | C16 | N24 | 0.2° | 0.1° |
| C15 | C7 | C17 | H7 | 180.0° | 179.9° |
| C15 | C7 | C17 | C20 | 179.4° | 179.9° |
| C15 | C7 | C17 | C16 | 0.1° | 0.0° |
| C17 | C7 | C15 | F29 | 179.8° | 180.0° |
| C7 | C17 | C20 | C16 | 179.6° | 179.9° |
| C7 | C17 | C20 | C21 | 179.9° | 180.0° |
| C7 | C17 | C20 | C12 | 0.3° | 0.1° |
| C7 | C17 | C16 | N24 | 179.9° | 180.0° |
| H7 | C7 | C15 | F29 | 0.2° | 0.1° |
| H7 | C7 | C17 | C20 | 0.5° | 0.0° |
| H7 | C7 | C17 | C16 | 179.9° | 179.9° |
| C3 | C13 | C18 | C19 | 180.0° | 179.8° |
| C3 | C13 | C19 | C22 | 0.2° | 0.0° |
| C13 | C3 | H3 | H3A | 120.0° | 120.0° |
| C13 | C3 | H3 | H3B | 120.0° | 120.0° |
| C13 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C13 | C18 | C12 | 0.1° | 0.0° |
| C3 | C13 | C19 | C14 | 179.7° | 180.0° |
| C3 | C13 | C18 | N23 | 179.8° | 180.0° |
| C13 | C18 | C12 | C20 | 175.6° | 147.4° |
| C18 | C13 | C19 | C22 | 179.8° | 179.8° |
| C18 | C13 | C3 | H3 | 90.0° | 90.0° |
| C18 | C13 | C3 | H3A | 150.0° | 150.0° |
| C18 | C13 | C3 | H3B | 30.0° | 30.0° |
| C13 | C18 | C12 | N23 | 179.7° | 180.0° |
| C13 | C18 | C12 | H12 | 4.4° | 32.5° |
| C18 | C13 | C19 | C14 | 0.2° | 0.2° |
| C13 | C18 | N23 | C14 | 0.1° | 0.1° |
| C13 | C18 | N23 | HN23 | 179.8° | 179.8° |
| C13 | C19 | C22 | C14 | 179.9° | 180.0° |
| C13 | C19 | C22 | N25 | 44.3° | 90.0° |
| C13 | C19 | C22 | O28 | 136.5° | 90.0° |
| C19 | C13 | C3 | H3 | 90.0° | 90.3° |
| C19 | C13 | C3 | H3A | 30.0° | 29.8° |
| C19 | C13 | C3 | H3B | 150.0° | 149.7° |
| C19 | C13 | C18 | C12 | 179.9° | 179.8° |
| C13 | C19 | C14 | N23 | 0.2° | 0.1° |
| C19 | C13 | C18 | N23 | 0.2° | 0.2° |
| C17 | C20 | C21 | C12 | 179.6° | 179.9° |
| C17 | C20 | C21 | N24 | 0.1° | 0.0° |
| C17 | C20 | C21 | O27 | 179.8° | 180.0° |
| C17 | C20 | C12 | C18 | 179.0° | 172.7° |
| C17 | C20 | C12 | H12 | 1.0° | 7.4° |
| C20 | C17 | C16 | N24 | 0.4° | 0.0° |
| C16 | C17 | C20 | C21 | 0.3° | 0.0° |
| C16 | C17 | C20 | C12 | 179.4° | 179.9° |
| C17 | C16 | N24 | C21 | 0.3° | 0.0° |
| C17 | C16 | N24 | HN24 | 179.7° | 180.0° |
| C20 | C21 | N24 | O27 | 179.7° | 180.0° |
| C21 | C20 | C12 | C18 | 0.5° | 7.2° |
| C21 | C20 | C12 | H12 | 179.5° | 172.7° |
| C20 | C21 | N24 | C16 | 0.1° | 0.0° |
| C20 | C21 | N24 | HN24 | 179.9° | 180.0° |
| C12 | C20 | C21 | N24 | 179.5° | 180.0° |
| C12 | C20 | C21 | O27 | 0.2° | 0.1° |
| C20 | C12 | C18 | H12 | 180.0° | 179.9° |
| C20 | C12 | C18 | N23 | 4.7° | 32.5° |
| C21 | N24 | C16 | HN24 | 180.0° | 180.0° |
| O27 | C21 | N24 | C16 | 179.6° | 180.0° |
| O27 | C21 | N24 | HN24 | 0.4° | 0.0° |
| C19 | C22 | N25 | O28 | 179.2° | 180.0° |
| C22 | C19 | C14 | N23 | 179.9° | 179.8° |
| C19 | C22 | N25 | HN25 | 180.0° | 0.1° |
| C19 | C22 | N25 | C37 | 0.0° | 180.0° |
| N25 | C22 | C19 | C14 | 135.8° | 90.0° |
| C22 | N25 | HN25 | C37 | 180.0° | 179.9° |
| C22 | N25 | C37 | C38 | 180.0° | 180.0° |
| C22 | N25 | C37 | H14 | 60.0° | 60.0° |
| C22 | N25 | C37 | H15 | 60.0° | 60.0° |
| O28 | C22 | C19 | C14 | 43.4° | 90.0° |
| O28 | C22 | N25 | HN25 | 0.8° | 179.9° |
| O28 | C22 | N25 | C37 | 179.2° | 0.0° |
| H3 | C3 | H3A | H3B | 120.0° | 119.9° |
| C12 | C18 | N23 | C14 | 179.9° | 179.8° |
| C12 | C18 | N23 | HN23 | 0.1° | 0.2° |
| H12 | C12 | C18 | N23 | 175.3° | 147.5° |
| C19 | C14 | N23 | C18 | 0.0° | 0.0° |
| C19 | C14 | N23 | HN23 | 180.0° | 179.9° |
| C14 | N23 | C18 | HN23 | 180.0° | 179.9° |
| HN25 | N25 | C37 | C38 | 0.0° | 0.1° |
| HN25 | N25 | C37 | H14 | 120.0° | 119.9° |
| HN25 | N25 | C37 | H15 | 120.0° | 120.0° |
| N25 | C37 | C38 | H14 | 120.0° | 120.0° |
| N25 | C37 | C38 | H15 | 120.0° | 120.0° |
| N25 | C37 | C38 | N4 | 180.0° | 180.0° |
| N25 | C37 | H14 | H15 | 115.7° | 120.0° |
| N25 | C37 | C38 | H16 | 60.0° | 60.0° |
| N25 | C37 | C38 | H17 | 60.0° | 60.0° |
| C37 | C38 | N4 | H16 | 120.0° | 120.0° |
| C37 | C38 | N4 | H17 | 120.0° | 120.0° |
| C37 | C38 | N4 | C39 | 89.3° | 66.0° |
| C37 | C38 | N4 | C40 | 90.6° | 170.0° |
| C38 | C37 | H14 | H15 | 115.6° | 120.0° |
| C37 | C38 | H16 | H17 | 115.6° | 120.0° |
| C38 | N4 | C39 | C40 | 179.9° | 124.0° |
| C38 | N4 | C40 | C41 | 180.0° | 76.1° |
| C38 | N4 | C39 | C42 | 180.0° | 163.8° |
| N4 | C38 | C37 | H14 | 60.0° | 60.0° |
| N4 | C38 | C37 | H15 | 60.0° | 60.0° |
| N4 | C38 | H16 | H17 | 115.6° | 120.0° |
| C38 | N4 | C39 | H18 | 60.0° | 43.8° |
| C38 | N4 | C39 | H19 | 60.0° | 76.3° |
| C38 | N4 | C40 | H20 | 60.0° | 163.9° |
| C38 | N4 | C40 | H21 | 60.0° | 43.8° |
| C39 | N4 | C40 | C41 | 0.1° | 159.9° |
| N4 | C39 | C42 | H18 | 120.0° | 120.0° |
| N4 | C39 | C42 | H19 | 120.0° | 119.9° |
| C39 | N4 | C38 | H16 | 150.7° | 54.0° |
| C39 | N4 | C38 | H17 | 30.7° | 174.0° |
| N4 | C39 | H18 | H19 | 115.7° | 120.0° |
| C39 | N4 | C40 | H20 | 119.9° | 40.0° |
| C39 | N4 | C40 | H21 | 120.1° | 80.1° |
| N4 | C39 | C42 | H25 | 180.0° | 63.4° |
| N4 | C39 | C42 | H26 | 60.0° | 176.6° |
| N4 | C39 | C42 | H27 | 60.0° | 56.6° |
| N4 | C40 | C41 | H20 | 120.0° | 120.0° |
| N4 | C40 | C41 | H21 | 120.0° | 120.0° |
| C40 | N4 | C39 | C42 | 0.1° | 72.2° |
| C40 | N4 | C38 | H16 | 29.4° | 70.0° |
| C40 | N4 | C38 | H17 | 149.4° | 50.0° |
| C40 | N4 | C39 | H18 | 120.1° | 167.8° |
| C40 | N4 | C39 | H19 | 119.9° | 47.7° |
| N4 | C40 | H20 | H21 | 115.7° | 120.0° |
| N4 | C40 | C41 | H22 | 180.0° | 178.3° |
| N4 | C40 | C41 | H23 | 60.0° | 58.3° |
| N4 | C40 | C41 | H24 | 60.0° | 61.7° |
| C41 | C40 | H20 | H21 | 115.7° | 120.0° |
| C40 | C41 | H22 | H23 | 120.0° | 120.0° |
| C40 | C41 | H22 | H24 | 120.0° | 120.0° |
| C40 | C41 | H23 | H24 | 120.0° | 120.0° |
| C42 | C39 | H18 | H19 | 115.7° | 120.0° |
| C39 | C42 | H25 | H26 | 120.0° | 120.0° |
| C39 | C42 | H25 | H27 | 120.0° | 120.0° |
| C39 | C42 | H26 | H27 | 120.0° | 120.0° |
| H14 | C37 | C38 | H16 | 180.0° | 180.0° |
| H14 | C37 | C38 | H17 | 60.1° | 60.0° |
| H15 | C37 | C38 | H16 | 60.0° | 60.0° |
| H15 | C37 | C38 | H17 | 180.0° | 180.0° |
| H18 | C39 | C42 | H25 | 60.0° | 56.6° |
| H18 | C39 | C42 | H26 | 180.0° | 63.4° |
| H18 | C39 | C42 | H27 | 60.0° | 176.6° |
| H19 | C39 | C42 | H25 | 60.0° | 176.7° |
| H19 | C39 | C42 | H26 | 60.0° | 56.7° |
| H19 | C39 | C42 | H27 | 180.0° | 63.4° |
| H20 | C40 | C41 | H22 | 60.0° | 61.7° |
| H20 | C40 | C41 | H23 | 180.0° | 178.3° |
| H20 | C40 | C41 | H24 | 60.0° | 58.3° |
| H21 | C40 | C41 | H22 | 60.0° | 58.4° |
| H21 | C40 | C41 | H23 | 60.0° | 61.7° |
| H21 | C40 | C41 | H24 | 180.0° | 178.4° |
| H22 | C41 | H23 | H24 | 120.0° | 120.0° |
| H25 | C42 | H26 | H27 | 120.0° | 119.9° |
