50E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | N23 | sing | 1.47Å | 1.48Å | |
| C25 | C20 | sing | 1.53Å | 1.53Å | |
| N23 | C22 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C20 | C5 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C5 | N4 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | N4 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N4 | N8 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N8 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | N9 | sing | 1.40Å | 1.39Å | |
| N9 | C10 | sing | 1.39Å | 1.40Å | |
| C10 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| F19 | C16 | sing | 1.40Å | 1.34Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.50Å | |
| F17 | C16 | sing | 1.40Å | 1.34Å | |
| C16 | F18 | sing | 1.40Å | 1.34Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N9 | H12 | sing | 0.97Å | 1.00Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| N23 | H18 | sing | 1.01Å | 1.00Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | N23 | 111.2° | 109.5° |
| C24 | C25 | C20 | 109.0° | 109.3° |
| C25 | C24 | H20 | 109.0° | 109.5° |
| C25 | C24 | H21 | 109.0° | 109.4° |
| C24 | C25 | H22 | 109.6° | 109.5° |
| C24 | C25 | H23 | 109.6° | 109.5° |
| C24 | N23 | C22 | 111.5° | 111.1° |
| C24 | N23 | H18 | 109.0° | 111.0° |
| N23 | C24 | H20 | 109.0° | 109.5° |
| N23 | C24 | H21 | 109.1° | 109.4° |
| C25 | C20 | C5 | 113.5° | 109.6° |
| C25 | C20 | C21 | 109.2° | 109.1° |
| C25 | C20 | H13 | 106.8° | 109.6° |
| C20 | C25 | H22 | 109.6° | 109.5° |
| C20 | C25 | H23 | 109.6° | 109.5° |
| N23 | C22 | C21 | 110.8° | 109.5° |
| N23 | C22 | H16 | 109.2° | 109.5° |
| N23 | C22 | H17 | 109.2° | 109.4° |
| C22 | N23 | H18 | 108.9° | 111.0° |
| C1 | C2 | N4 | 110.2° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C1 | C2 | H11 | 108.2° | 109.5° |
| C5 | C20 | C21 | 113.1° | 109.5° |
| C20 | C5 | N4 | 127.0° | 126.1° |
| C20 | C5 | C6 | 126.9° | 126.1° |
| C5 | C20 | H13 | 107.0° | 109.5° |
| C20 | C21 | C22 | 109.4° | 109.3° |
| C21 | C20 | H13 | 106.8° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C22 | C21 | H14 | 109.5° | 109.6° |
| C22 | C21 | H15 | 109.5° | 109.6° |
| C21 | C22 | H16 | 109.1° | 109.5° |
| C21 | C22 | H17 | 109.1° | 109.4° |
| N4 | C5 | C6 | 105.9° | 107.9° |
| C5 | N4 | C2 | 129.0° | 126.0° |
| C5 | N4 | N8 | 112.2° | 108.1° |
| C5 | C6 | C7 | 106.1° | 107.8° |
| C5 | C6 | H2 | 126.9° | 126.0° |
| N4 | C2 | C3 | 110.2° | 109.5° |
| C2 | N4 | N8 | 118.8° | 126.0° |
| N4 | C2 | H11 | 108.6° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C3 | C2 | H11 | 108.1° | 109.4° |
| N4 | N8 | C7 | 103.4° | 108.1° |
| C6 | C7 | N8 | 112.4° | 108.1° |
| C6 | C7 | N9 | 127.4° | 125.9° |
| C7 | C6 | H2 | 126.9° | 126.1° |
| N8 | C7 | N9 | 120.2° | 126.0° |
| C7 | N9 | C10 | 133.4° | 120.0° |
| C7 | N9 | H12 | 113.3° | 120.0° |
| N9 | C10 | N15 | 114.0° | 119.7° |
| N9 | C10 | C11 | 122.9° | 119.7° |
| C10 | N9 | H12 | 113.3° | 120.0° |
| N15 | C10 | C11 | 123.0° | 120.6° |
| C10 | N15 | C14 | 117.0° | 121.6° |
| C10 | C11 | C12 | 118.6° | 119.1° |
| C10 | C11 | H3 | 120.7° | 120.5° |
| N15 | C14 | C13 | 123.7° | 120.8° |
| N15 | C14 | H1 | 118.2° | 119.6° |
| C11 | C12 | C13 | 118.6° | 118.5° |
| C11 | C12 | C16 | 120.3° | 120.8° |
| C12 | C11 | H3 | 120.7° | 120.4° |
| F19 | C16 | C12 | 113.5° | 109.5° |
| F19 | C16 | F17 | 105.5° | 109.5° |
| F19 | C16 | F18 | 105.2° | 109.4° |
| C14 | C13 | C12 | 119.1° | 119.3° |
| C13 | C14 | H1 | 118.1° | 119.6° |
| C14 | C13 | H4 | 120.5° | 120.3° |
| C13 | C12 | C16 | 121.1° | 120.8° |
| C12 | C13 | H4 | 120.4° | 120.3° |
| C12 | C16 | F17 | 113.0° | 109.5° |
| C12 | C16 | F18 | 112.5° | 109.5° |
| F17 | C16 | F18 | 106.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.4° |
| H22 | C25 | H23 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | N23 | H20 | 120.3° | 120.1° |
| C25 | C24 | N23 | H21 | 120.3° | 120.0° |
| C24 | C25 | C20 | H22 | 119.9° | 120.0° |
| C24 | C25 | C20 | H23 | 119.9° | 119.9° |
| C25 | C24 | N23 | C22 | 58.5° | 61.8° |
| C24 | C25 | C20 | C5 | 174.6° | 177.6° |
| C24 | C25 | C20 | C21 | 58.2° | 57.6° |
| C24 | C25 | C20 | H13 | 56.9° | 62.3° |
| C25 | C24 | N23 | H18 | 61.8° | 62.3° |
| C25 | C24 | H20 | H21 | 119.2° | 120.0° |
| C24 | C25 | H22 | H23 | 120.3° | 120.1° |
| N23 | C24 | C25 | C20 | 58.3° | 59.2° |
| C24 | N23 | C22 | H18 | 120.3° | 124.1° |
| C24 | N23 | C22 | C21 | 58.1° | 61.8° |
| C24 | N23 | C22 | H16 | 178.3° | 58.3° |
| C24 | N23 | C22 | H17 | 62.1° | 178.3° |
| N23 | C24 | H20 | H21 | 119.2° | 119.9° |
| N23 | C24 | C25 | H22 | 178.2° | 60.7° |
| N23 | C24 | C25 | H23 | 61.6° | 179.1° |
| C25 | C20 | C5 | C21 | 125.1° | 119.7° |
| C25 | C20 | C5 | H13 | 117.6° | 120.2° |
| C25 | C20 | C21 | H13 | 115.1° | 119.9° |
| C25 | C20 | C21 | C22 | 58.3° | 57.6° |
| C25 | C20 | C5 | N4 | 98.3° | 95.3° |
| C25 | C20 | C5 | C6 | 86.5° | 85.0° |
| C25 | C20 | C21 | H14 | 178.2° | 177.6° |
| C25 | C20 | C21 | H15 | 61.7° | 62.4° |
| C20 | C25 | C24 | H20 | 178.6° | 60.8° |
| C20 | C25 | C24 | H21 | 62.0° | 179.2° |
| C20 | C25 | H22 | H23 | 120.2° | 120.1° |
| N23 | C22 | C21 | C20 | 57.9° | 59.2° |
| N23 | C22 | C21 | H16 | 120.2° | 120.1° |
| N23 | C22 | C21 | H17 | 120.2° | 120.0° |
| N23 | C22 | C21 | H14 | 177.9° | 179.1° |
| N23 | C22 | C21 | H15 | 62.1° | 60.8° |
| N23 | C22 | H16 | H17 | 119.4° | 120.0° |
| C22 | N23 | C24 | H20 | 178.8° | 58.3° |
| C22 | N23 | C24 | H21 | 61.8° | 178.2° |
| C1 | C2 | N4 | C5 | 116.5° | 120.0° |
| C1 | C2 | N4 | C3 | 123.4° | 120.0° |
| C1 | C2 | N4 | H11 | 118.3° | 120.0° |
| C1 | C2 | C3 | H11 | 118.8° | 120.0° |
| C1 | C2 | N4 | N8 | 63.1° | 60.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C5 | C20 | C21 | H13 | 117.5° | 120.1° |
| C5 | C20 | C21 | C22 | 174.3° | 177.6° |
| C20 | C5 | N4 | C6 | 176.1° | 179.8° |
| C20 | C5 | N4 | C2 | 4.8° | 0.2° |
| C20 | C5 | N4 | N8 | 175.5° | 179.8° |
| C20 | C5 | C6 | C7 | 175.7° | 179.8° |
| C20 | C5 | C6 | H2 | 4.3° | 0.2° |
| C5 | C20 | C21 | H14 | 54.3° | 62.4° |
| C5 | C20 | C21 | H15 | 65.7° | 57.6° |
| C5 | C20 | C25 | H22 | 54.7° | 57.6° |
| C5 | C20 | C25 | H23 | 65.5° | 62.5° |
| C20 | C21 | C22 | H14 | 120.0° | 119.9° |
| C20 | C21 | C22 | H15 | 120.0° | 119.9° |
| C21 | C20 | C5 | N4 | 136.6° | 145.0° |
| C21 | C20 | C5 | C6 | 38.6° | 34.7° |
| C20 | C21 | H14 | H15 | 120.1° | 120.0° |
| C20 | C21 | C22 | H16 | 178.2° | 60.9° |
| C20 | C21 | C22 | H17 | 62.3° | 179.2° |
| C21 | C20 | C25 | H22 | 178.1° | 62.3° |
| C21 | C20 | C25 | H23 | 61.8° | 177.5° |
| C22 | C21 | C20 | H13 | 56.8° | 62.3° |
| C22 | C21 | H14 | H15 | 120.1° | 120.2° |
| C21 | C22 | H16 | H17 | 119.4° | 119.9° |
| C21 | C22 | N23 | H18 | 62.2° | 62.3° |
| C5 | N4 | C2 | N8 | 179.7° | 179.9° |
| C5 | N4 | C2 | C3 | 120.1° | 120.0° |
| N4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | N4 | N8 | C7 | 0.5° | 0.0° |
| N4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | N4 | C2 | H11 | 1.8° | 0.0° |
| N4 | C5 | C20 | H13 | 19.3° | 24.9° |
| C6 | C5 | N4 | C2 | 179.1° | 180.0° |
| C6 | C5 | N4 | N8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 0.1° | 0.0° |
| C5 | C6 | C7 | N9 | 177.3° | 180.0° |
| C6 | C5 | C20 | H13 | 155.9° | 154.8° |
| N4 | C2 | C3 | H11 | 118.6° | 120.0° |
| C2 | N4 | N8 | C7 | 179.2° | 180.0° |
| N4 | C2 | C3 | H5 | 57.4° | 60.0° |
| N4 | C2 | C3 | H6 | 177.4° | 180.0° |
| N4 | C2 | C3 | H7 | 62.6° | 60.0° |
| N4 | C2 | C1 | H8 | 180.0° | 60.0° |
| N4 | C2 | C1 | H9 | 60.0° | 180.0° |
| N4 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | N4 | N8 | 60.2° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H8 | 57.4° | 180.0° |
| C3 | C2 | C1 | H9 | 177.4° | 60.0° |
| C3 | C2 | C1 | H10 | 62.6° | 60.0° |
| N4 | N8 | C7 | C6 | 0.3° | 0.0° |
| N4 | N8 | C7 | N9 | 177.2° | 179.9° |
| N8 | N4 | C2 | H11 | 178.5° | 180.0° |
| C6 | C7 | N8 | N9 | 177.5° | 180.0° |
| C6 | C7 | N9 | C10 | 177.4° | 5.9° |
| C6 | C7 | N9 | H12 | 2.6° | 174.1° |
| N8 | C7 | N9 | C10 | 5.5° | 174.1° |
| N8 | C7 | C6 | H2 | 179.9° | 180.0° |
| N8 | C7 | N9 | H12 | 174.4° | 5.9° |
| C7 | N9 | C10 | H12 | 180.0° | 180.0° |
| C7 | N9 | C10 | N15 | 180.0° | 5.4° |
| C7 | N9 | C10 | C11 | 2.7° | 174.6° |
| N9 | C7 | C6 | H2 | 2.7° | 0.0° |
| N9 | C10 | N15 | C11 | 177.2° | 179.9° |
| N9 | C10 | N15 | C14 | 176.2° | 180.0° |
| N9 | C10 | C11 | C12 | 175.9° | 179.7° |
| N9 | C10 | C11 | H3 | 4.1° | 0.3° |
| N15 | C10 | C11 | C12 | 1.1° | 0.4° |
| C10 | N15 | C14 | C13 | 0.1° | 0.0° |
| C10 | N15 | C14 | H1 | 179.9° | 179.7° |
| N15 | C10 | C11 | H3 | 178.9° | 179.7° |
| N15 | C10 | N9 | H12 | 0.1° | 174.5° |
| C11 | C10 | N15 | C14 | 1.0° | 0.0° |
| C10 | C11 | C12 | H3 | 180.0° | 179.4° |
| C10 | C11 | C12 | C13 | 0.0° | 0.6° |
| C10 | C11 | C12 | C16 | 179.1° | 180.0° |
| C11 | C10 | N9 | H12 | 177.3° | 5.4° |
| N15 | C14 | C13 | H1 | 180.0° | 179.8° |
| N15 | C14 | C13 | C12 | 1.1° | 0.2° |
| N15 | C14 | C13 | H4 | 178.9° | 179.8° |
| C11 | C12 | C16 | F19 | 15.5° | 150.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.5° |
| C11 | C12 | C13 | C16 | 179.1° | 179.4° |
| C11 | C12 | C16 | F17 | 135.5° | 30.0° |
| C11 | C12 | C16 | F18 | 103.9° | 90.0° |
| C11 | C12 | C13 | H4 | 179.0° | 179.5° |
| F19 | C16 | C12 | C13 | 163.6° | 29.4° |
| F19 | C16 | C12 | F17 | 120.0° | 120.0° |
| F19 | C16 | C12 | F18 | 119.4° | 120.0° |
| F19 | C16 | F17 | F18 | 111.5° | 120.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | C16 | 178.1° | 180.0° |
| C13 | C12 | C16 | F17 | 43.6° | 149.4° |
| C13 | C12 | C16 | F18 | 77.0° | 90.6° |
| C12 | C13 | C14 | H1 | 178.9° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C12 | C16 | F17 | F18 | 124.0° | 120.0° |
| C16 | C12 | C11 | H3 | 0.9° | 0.6° |
| C16 | C12 | C13 | H4 | 1.9° | 0.0° |
| H1 | C14 | C13 | H4 | 1.1° | 0.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H5 | C3 | C2 | H11 | 61.2° | 179.9° |
| H6 | C3 | C2 | H11 | 58.8° | 60.0° |
| H7 | C3 | C2 | H11 | 178.8° | 60.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 61.4° | 60.0° |
| H9 | C1 | C2 | H11 | 58.6° | 59.9° |
| H10 | C1 | C2 | H11 | 178.6° | 180.0° |
| H13 | C20 | C21 | H14 | 63.1° | 57.7° |
| H13 | C20 | C21 | H15 | 176.8° | 177.7° |
| H13 | C20 | C25 | H22 | 63.0° | 177.8° |
| H13 | C20 | C25 | H23 | 176.8° | 57.6° |
| H14 | C21 | C22 | H16 | 61.9° | 59.0° |
| H14 | C21 | C22 | H17 | 57.7° | 60.9° |
| H15 | C21 | C22 | H16 | 58.2° | 179.2° |
| H15 | C21 | C22 | H17 | 177.7° | 59.2° |
| H16 | C22 | N23 | H18 | 58.0° | 177.6° |
| H17 | C22 | N23 | H18 | 177.6° | 57.6° |
| H18 | N23 | C24 | H20 | 58.5° | 177.6° |
| H18 | N23 | C24 | H21 | 177.9° | 57.7° |
| H20 | C24 | C25 | H22 | 61.5° | 179.2° |
| H20 | C24 | C25 | H23 | 58.7° | 59.1° |
| H21 | C24 | C25 | H22 | 57.9° | 59.3° |
| H21 | C24 | C25 | H23 | 178.1° | 60.9° |
